Title 187924 1LEU N 1 3.273 3.545 10.701 0.4096 -0.5974 0.5912 1LEU HT1 2 3.369 3.585 10.698 0.0874 0.1596 -0.0052 1LEU HT2 3 3.261 3.489 10.788 2.5708 -0.1281 1.2577 1LEU HT3 4 3.199 3.614 10.674 -0.3033 -1.6244 -0.1439 1LEU CA 5 3.263 3.441 10.590 0.6596 0.1730 -0.5371 1LEU HA 6 3.181 3.466 10.525 -0.7161 -2.8672 -0.1349 1LEU CB 7 3.384 3.449 10.499 0.8309 -0.6533 -0.1488 1LEU HB1 8 3.473 3.449 10.566 -0.6648 -1.4506 1.9815 1LEU HB2 9 3.378 3.537 10.432 1.7677 -1.2173 -1.0021 1LEU CG 10 3.404 3.315 10.412 -0.3657 -0.0716 0.1242 1LEU HG 11 3.419 3.227 10.477 -0.9210 -0.1467 0.1525 1LEU CD1 12 3.292 3.267 10.321 0.3156 -0.0469 0.4141 1LEU HD11 13 3.216 3.205 10.373 -0.1299 0.1659 0.0278 1LEU HD12 14 3.240 3.353 10.272 0.0411 0.4832 1.5956 1LEU HD13 15 3.334 3.198 10.245 0.6958 -1.6721 2.0486 1LEU CD2 16 3.527 3.341 10.332 -0.3030 0.3736 0.2609 1LEU HD21 17 3.576 3.266 10.266 2.9315 1.9201 0.7219 1LEU HD22 18 3.511 3.424 10.260 1.9393 0.4617 -0.2200 1LEU HD23 19 3.611 3.381 10.392 0.7551 0.9282 -1.5232 1LEU C 20 3.238 3.301 10.648 0.1804 -0.0149 0.4443 1LEU O 21 3.321 3.233 10.708 -0.0095 0.1367 -0.5881 2GLN N 22 3.120 3.244 10.626 0.8550 0.8089 -0.2071 2GLN HN 23 3.045 3.288 10.578 1.8769 0.3042 -2.3882 2GLN CA 24 3.085 3.121 10.693 -0.0981 0.3461 -0.0088 2GLN HA 25 3.128 3.113 10.791 -0.1434 2.5223 0.2278 2GLN CB 26 2.931 3.115 10.717 0.3360 0.3758 -0.1826 2GLN HB1 27 2.878 3.121 10.619 -0.6528 -1.5881 0.1727 2GLN HB2 28 2.898 3.020 10.766 0.2322 1.5696 2.2270 2GLN CG 29 2.873 3.236 10.789 0.0937 0.3755 -0.3450 2GLN HG1 30 2.881 3.326 10.724 0.9327 1.3361 1.0501 2GLN HG2 31 2.769 3.224 10.828 0.5651 0.0608 0.8627 2GLN CD 32 2.964 3.292 10.897 -0.1055 0.8206 -0.0216 2GLN OE1 33 3.022 3.400 10.896 0.1505 -0.1751 0.5759 2GLN NE2 34 2.965 3.206 11.007 -0.7048 -0.2032 0.4665 2GLN HE21 35 2.914 3.120 11.001 -1.7713 0.4609 -0.6322 2GLN HE22 36 3.007 3.248 11.087 -0.6394 2.7048 -0.9857 2GLN C 37 3.132 3.001 10.611 -0.1643 -0.1839 0.2552 2GLN O 38 3.107 2.982 10.493 0.6481 0.5907 -0.3587 3CYS N 39 3.209 2.911 10.677 0.2767 0.5688 0.3425 3CYS HN 40 3.240 2.915 10.772 0.7678 1.0146 0.1699 3CYS CA 41 3.256 2.791 10.601 0.2753 -0.3182 -0.1722 3CYS HA 42 3.205 2.769 10.509 3.0311 -0.5159 -1.7846 3CYS CB 43 3.403 2.822 10.552 0.2723 -0.8479 -0.7898 3CYS HB1 44 3.453 2.868 10.640 -1.1588 -1.3929 0.3658 3CYS HB2 45 3.458 2.739 10.504 -0.0237 -0.4748 -1.7917 3CYS SG 46 3.398 2.956 10.429 -0.5992 -0.1819 0.1866 3CYS C 47 3.261 2.663 10.686 0.3337 0.2759 -0.0360 3CYS O 48 3.298 2.661 10.803 -0.1503 0.9876 -0.2787 4TYR N 49 3.219 2.551 10.626 0.9139 -0.3705 -0.0634 4TYR HN 50 3.200 2.554 10.529 0.8048 0.9286 -0.0179 4TYR CA 51 3.230 2.420 10.697 -0.0438 -0.0815 -0.0293 4TYR HA 52 3.183 2.421 10.794 2.9532 -2.7898 1.6286 4TYR CB 53 3.153 2.310 10.622 0.5226 0.4161 -0.4582 4TYR HB1 54 3.194 2.299 10.519 -0.9333 -2.1848 -0.8415 4TYR HB2 55 3.164 2.211 10.670 2.9935 0.7896 -0.1433 4TYR CG 56 3.009 2.349 10.590 0.1652 0.5590 0.7382 4TYR CD1 57 2.916 2.301 10.687 -0.3888 0.3701 0.4588 4TYR HD1 58 2.953 2.243 10.770 1.2443 0.1316 -0.3954 4TYR CE1 59 2.777 2.312 10.666 0.0164 -0.2912 0.3047 4TYR HE1 60 2.704 2.279 10.739 0.0051 -0.3922 0.2462 4TYR CZ 61 2.724 2.383 10.556 0.7419 0.0915 -0.0891 4TYR OH 62 2.583 2.394 10.527 -0.8049 -0.2758 -0.0323 4TYR HH 63 2.530 2.356 10.597 -0.8410 0.2456 0.2314 4TYR CD2 64 2.959 2.407 10.472 1.5906 -0.0613 -0.0356 4TYR HD2 65 3.025 2.428 10.389 -0.8271 -2.5395 -2.8002 4TYR CE2 66 2.819 2.419 10.445 0.5236 0.4694 -1.6528 4TYR HE2 67 2.777 2.439 10.348 -0.5867 -1.2374 -1.5723 4TYR C 68 3.382 2.384 10.725 0.3078 -0.0559 -0.7777 4TYR O 69 3.470 2.422 10.646 0.1813 -0.0291 0.2296 5ASN N 70 3.411 2.321 10.843 0.1003 0.3110 0.2382 5ASN HN 71 3.332 2.307 10.901 -1.6690 0.2171 -2.0519 5ASN CA 72 3.548 2.310 10.899 -0.6408 -0.5930 0.1938 5ASN HA 73 3.610 2.282 10.815 -0.5507 0.6771 -0.1798 5ASN CB 74 3.596 2.452 10.953 0.3189 0.4287 0.1525 5ASN HB1 75 3.601 2.532 10.876 2.7411 -0.1043 -0.3000 5ASN HB2 76 3.535 2.484 11.041 1.1334 0.7235 0.6181 5ASN CG 77 3.735 2.469 11.007 -0.3379 -0.2139 -0.1843 5ASN OD1 78 3.759 2.544 11.105 -0.2033 0.4110 0.3556 5ASN ND2 79 3.834 2.394 10.953 -0.0766 -0.0254 0.5094 5ASN HD21 80 3.928 2.397 10.988 -0.1830 -0.8273 0.8731 5ASN HD22 81 3.823 2.356 10.861 1.3431 0.1220 0.2444 5ASN C 82 3.558 2.215 11.005 -0.7347 -0.0269 0.4235 5ASN O 83 3.550 2.254 11.125 -0.0554 0.4518 -0.2319 6CYS N 84 3.589 2.089 10.975 0.0105 -0.1029 0.6999 6CYS HN 85 3.595 2.078 10.876 -0.4345 1.4093 0.4730 6CYS CA 86 3.636 1.976 11.057 -0.1339 -0.1397 0.0216 6CYS HA 87 3.590 2.000 11.152 -1.6872 2.2933 -1.2298 6CYS CB 88 3.597 1.847 10.989 0.2964 -0.2477 0.5352 6CYS HB1 89 3.625 1.856 10.882 -2.6749 -1.5363 -0.4308 6CYS HB2 90 3.651 1.759 11.030 1.3945 0.9843 1.8438 6CYS SG 91 3.421 1.812 11.036 -0.1325 -0.3455 0.0778 6CYS C 92 3.789 1.982 11.065 0.5353 -0.1330 -0.3550 6CYS O 93 3.859 2.011 10.969 0.0678 0.3823 0.0264 7PRO N 94 3.840 1.956 11.182 -0.1736 -0.4924 0.0318 7PRO CD 95 3.758 1.928 11.307 -0.7484 0.3011 0.9884 7PRO HD1 96 3.688 2.013 11.319 -1.9028 0.1303 -3.0212 7PRO HD2 97 3.699 1.834 11.303 -1.0533 0.5428 -0.8534 7PRO CA 98 3.973 2.005 11.215 0.7342 0.2613 -0.0417 7PRO HA 99 3.997 2.099 11.169 1.3442 0.8788 1.4753 7PRO CB 100 3.972 2.015 11.370 0.5578 -0.2980 0.0966 7PRO HB1 101 3.942 2.119 11.394 -0.7669 0.1709 -3.0877 7PRO HB2 102 4.078 1.999 11.400 0.7553 -0.5971 -0.7297 7PRO CG 103 3.861 1.927 11.419 -0.2934 0.6520 0.1909 7PRO HG1 104 3.829 1.979 11.512 3.4890 0.5492 1.7025 7PRO HG2 105 3.885 1.823 11.450 -1.6004 0.7422 1.6445 7PRO C 106 4.071 1.900 11.163 -0.2853 -0.1514 0.4467 7PRO O 107 4.186 1.931 11.150 -0.3891 0.2888 0.3919 8ASN N 108 4.021 1.780 11.136 0.3208 0.0819 -0.4477 8ASN HN 109 3.925 1.753 11.144 0.9115 -1.9788 0.3911 8ASN CA 110 4.096 1.672 11.086 -0.5170 0.2482 -0.0465 8ASN HA 111 4.186 1.706 11.037 0.2462 -3.3198 -1.4542 8ASN CB 112 4.136 1.562 11.190 -0.2644 -0.4392 -0.0646 8ASN HB1 113 4.052 1.525 11.253 1.2219 -0.6278 1.9332 8ASN HB2 114 4.190 1.475 11.147 0.2169 0.0504 -0.4597 8ASN CG 115 4.237 1.608 11.285 -0.3582 0.4568 -0.6854 8ASN OD1 116 4.349 1.643 11.251 -0.1847 -0.0624 -0.1743 8ASN ND2 117 4.209 1.611 11.419 0.7344 -0.5544 0.2090 8ASN HD21 118 4.266 1.670 11.476 -0.3109 0.7534 -0.0646 8ASN HD22 119 4.113 1.600 11.448 0.7878 -0.7893 0.3055 8ASN C 120 4.007 1.609 10.981 0.2893 0.8379 0.5221 8ASN O 121 3.888 1.623 11.000 0.1296 -0.0433 -0.5099 9PRO N 122 4.048 1.550 10.857 0.6201 0.0593 -0.4543 9PRO CD 123 4.181 1.493 10.838 0.8963 -0.1701 0.0355 9PRO HD1 124 4.252 1.572 10.870 -2.0422 2.0149 1.7308 9PRO HD2 125 4.200 1.407 10.907 0.2460 0.5106 1.0971 9PRO CA 126 3.953 1.478 10.768 0.6132 0.3849 0.6709 9PRO HA 127 3.898 1.561 10.725 -1.8690 -2.0217 -1.1516 9PRO CB 128 4.040 1.398 10.663 -0.1053 -0.1118 -0.1702 9PRO HB1 129 3.996 1.416 10.562 -0.1072 0.4042 -0.0784 9PRO HB2 130 4.054 1.291 10.689 0.6493 0.7316 3.3582 9PRO CG 131 4.178 1.465 10.690 -1.1229 0.4587 0.3908 9PRO HG1 132 4.177 1.563 10.638 1.7936 0.1730 -0.3526 9PRO HG2 133 4.270 1.411 10.659 -0.9243 1.4522 -0.8536 9PRO C 134 3.854 1.395 10.846 0.3498 0.0459 0.0836 9PRO O 135 3.902 1.316 10.931 0.5030 0.2177 -0.1444 10THR N 136 3.724 1.409 10.821 0.0940 -0.7408 -0.4521 10THR HN 137 3.698 1.480 10.756 -0.5748 0.4028 1.0049 10THR CA 138 3.617 1.344 10.895 0.3025 0.2826 -0.2994 10THR HA 139 3.647 1.245 10.925 1.7313 0.9441 0.5864 10THR CB 140 3.583 1.425 11.025 0.7898 -0.2849 -0.1013 10THR HB 141 3.591 1.534 11.008 1.6599 0.2143 2.8007 10THR OG1 142 3.677 1.395 11.128 0.5292 0.5144 0.7733 10THR HG1 143 3.753 1.451 11.111 0.1065 0.6053 -1.0208 10THR CG2 144 3.440 1.394 11.086 -0.2702 0.3954 -0.3334 10THR HG21 145 3.367 1.435 11.013 -0.0630 -4.0153 -3.3692 10THR HG22 146 3.414 1.291 11.117 -0.6740 0.6876 0.3312 10THR HG23 147 3.432 1.449 11.182 -0.7041 1.6741 -1.0686 10THR C 148 3.488 1.326 10.814 -0.7545 0.0995 -0.8719 10THR O 149 3.421 1.421 10.781 -0.2363 0.2570 -0.2447 11ALA N 150 3.456 1.198 10.788 0.3192 0.0456 -0.1471 11ALA HN 151 3.517 1.130 10.828 0.5722 -0.1200 -0.7946 11ALA CA 152 3.326 1.158 10.733 0.1703 0.1974 0.5306 11ALA HA 153 3.353 1.071 10.675 -0.8877 0.4106 -0.3139 11ALA CB 154 3.227 1.113 10.841 -0.2289 -0.7151 -0.4584 11ALA HB1 155 3.131 1.081 10.795 0.8075 -2.2008 -1.7224 11ALA HB2 156 3.278 1.023 10.881 -0.3028 -0.4834 0.1624 11ALA HB3 157 3.196 1.184 10.920 -3.3944 -1.9208 -0.4710 11ALA C 158 3.264 1.243 10.621 0.1620 -0.5977 -0.0534 11ALA O 159 3.329 1.256 10.514 0.5900 -0.5941 0.3469 12ASP N 160 3.144 1.306 10.643 0.1051 -0.1733 -0.3751 12ASP HN 161 3.087 1.271 10.716 1.2365 -0.9701 0.1611 12ASP CA 162 3.089 1.409 10.559 0.3007 -0.3850 0.6375 12ASP HA 163 3.141 1.414 10.465 -0.4776 3.5356 0.2683 12ASP CB 164 2.942 1.376 10.520 -0.4571 -0.7613 -0.3136 12ASP HB1 165 2.911 1.459 10.453 1.6229 -0.2672 -0.7396 12ASP HB2 166 2.948 1.279 10.467 -0.1793 0.3235 -2.3530 12ASP CG 167 2.831 1.365 10.628 -0.2985 -0.6156 -0.1616 12ASP OD1 168 2.733 1.300 10.600 -0.4354 0.1329 -0.7474 12ASP OD2 169 2.846 1.431 10.734 -1.1394 0.2319 -0.0779 12ASP C 170 3.091 1.547 10.622 0.0030 0.5132 0.3745 12ASP O 171 3.057 1.648 10.547 0.5382 0.3736 -0.2277 13CYS N 172 3.127 1.569 10.748 0.2310 -0.1447 0.2197 13CYS HN 173 3.149 1.485 10.797 -0.8177 0.7750 2.4571 13CYS CA 174 3.141 1.695 10.817 0.6272 -0.3379 0.3284 13CYS HA 175 3.147 1.665 10.920 -2.3874 0.3578 0.7933 13CYS CB 176 3.271 1.763 10.774 0.0900 0.0998 0.2514 13CYS HB1 177 3.358 1.693 10.776 -0.3122 -0.5530 -1.8824 13CYS HB2 178 3.271 1.805 10.671 1.3932 -0.2396 0.0908 13CYS SG 179 3.316 1.902 10.889 0.2784 0.2830 -0.2756 13CYS C 180 3.018 1.800 10.813 -0.5615 -0.1672 -0.3315 13CYS O 181 2.981 1.859 10.710 0.1212 -0.0589 0.1862 14LYS N 182 2.960 1.840 10.932 0.4265 0.2592 0.1804 14LYS HN 183 2.984 1.795 11.017 -0.5117 1.4608 1.1169 14LYS CA 184 2.859 1.940 10.957 0.2227 -0.5637 -1.0025 14LYS HA 185 2.818 1.979 10.864 -1.9254 -2.7245 -1.0438 14LYS CB 186 2.729 1.895 11.027 0.8028 0.4258 -0.5105 14LYS HB1 187 2.766 1.867 11.128 2.9718 -0.5240 -1.5002 14LYS HB2 188 2.654 1.976 11.016 0.0707 -0.5245 -3.6824 14LYS CG 189 2.654 1.775 10.962 -0.7560 0.2809 -0.0840 14LYS HG1 190 2.659 1.786 10.851 0.9445 -0.0278 -0.0632 14LYS HG2 191 2.546 1.779 10.985 -0.5830 -2.3275 1.6797 14LYS CD 192 2.696 1.636 11.017 -0.6157 0.1723 -0.0834 14LYS HD1 193 2.711 1.643 11.126 -1.5355 0.6048 0.0242 14LYS HD2 194 2.800 1.614 10.984 0.4368 3.1309 0.9443 14LYS CE 195 2.594 1.528 10.975 0.1211 0.2163 0.1441 14LYS HE1 196 2.488 1.543 11.007 0.1469 -1.2190 1.0115 14LYS HE2 197 2.628 1.438 11.031 -1.8724 -0.9472 -0.4008 14LYS NZ 198 2.604 1.497 10.829 0.3603 0.3675 -0.0275 14LYS HZ1 199 2.702 1.493 10.797 0.0302 -0.1873 -0.9909 14LYS HZ2 200 2.551 1.408 10.815 -0.6162 1.1855 -1.7751 14LYS HZ3 201 2.552 1.577 10.789 -1.0581 -0.2738 0.4425 14LYS C 202 2.908 2.064 11.028 -0.4809 -0.0862 -0.3363 14LYS O 203 2.845 2.162 11.058 0.3198 0.0302 -0.4612 15THR N 204 3.030 2.053 11.080 0.3876 -0.0557 1.2224 15THR HN 205 3.076 1.967 11.059 -1.1056 -0.7862 0.8503 15THR CA 206 3.089 2.147 11.170 -0.2176 0.3922 -0.5312 15THR HA 207 3.011 2.186 11.234 0.5697 1.0023 0.0847 15THR CB 208 3.207 2.087 11.248 -0.2734 -1.2900 0.2016 15THR HB 209 3.295 2.090 11.181 -0.2991 0.5768 0.2228 15THR OG1 210 3.193 1.953 11.285 0.1014 -0.0168 0.6427 15THR HG1 211 3.117 1.953 11.344 -0.9070 -1.6777 -0.5616 15THR CG2 212 3.242 2.184 11.366 0.2047 -0.1362 0.2687 15THR HG21 213 3.153 2.218 11.423 -1.0706 0.4366 -1.9659 15THR HG22 214 3.325 2.137 11.424 1.1787 -2.0937 -2.4975 15THR HG23 215 3.286 2.277 11.326 -1.7488 0.0264 -1.6732 15THR C 216 3.143 2.268 11.090 -0.5380 -0.4948 -0.2294 15THR O 217 3.185 2.260 10.976 -0.2841 0.1728 0.4008 16ALA N 218 3.130 2.393 11.139 -0.0214 -0.0557 0.4039 16ALA HN 219 3.101 2.409 11.233 0.2195 1.9245 0.1891 16ALA CA 220 3.145 2.522 11.065 0.4510 0.8363 -0.4824 16ALA HA 221 3.223 2.507 10.993 0.6818 -0.6818 0.0497 16ALA CB 222 3.009 2.559 10.999 -0.2155 0.5561 0.3691 16ALA HB1 223 2.938 2.555 11.084 -0.5531 -3.2509 0.0624 16ALA HB2 224 3.011 2.665 10.964 -0.8880 0.4674 0.0617 16ALA HB3 225 2.999 2.478 10.925 -0.5400 0.7633 0.1809 16ALA C 226 3.196 2.625 11.163 -0.2521 -0.0058 0.7507 16ALA O 227 3.188 2.616 11.284 -0.0222 -0.5871 0.1800 17VAL N 228 3.244 2.738 11.105 -0.2462 0.2838 0.0450 17VAL HN 229 3.234 2.761 11.009 -2.8056 -0.4418 0.0539 17VAL CA 230 3.302 2.850 11.180 0.2268 -0.2069 0.0715 17VAL HA 231 3.253 2.856 11.276 -1.7714 0.7172 -0.9256 17VAL CB 232 3.456 2.839 11.187 0.3410 0.2167 -0.1816 17VAL HB 233 3.497 2.932 11.231 0.6682 -0.3414 0.7158 17VAL CG1 234 3.496 2.723 11.286 0.7352 -0.4967 0.4749 17VAL HG11 235 3.455 2.744 11.386 0.5423 0.5243 0.1893 17VAL HG12 236 3.456 2.625 11.252 -2.9649 0.6260 1.1776 17VAL HG13 237 3.607 2.725 11.292 0.8616 -1.0736 -1.1683 17VAL CG2 238 3.522 2.825 11.042 -0.0068 0.0062 -0.7912 17VAL HG21 239 3.631 2.809 11.057 -0.2498 0.0657 1.3747 17VAL HG22 240 3.488 2.729 10.997 -0.8831 -0.7806 1.4493 17VAL HG23 241 3.511 2.918 10.982 -0.6143 0.2322 -0.3314 17VAL C 242 3.269 2.981 11.111 -0.4727 -0.3235 -0.3251 17VAL O 243 3.203 2.997 11.008 -0.2752 0.0172 -0.0429 18ASN N 244 3.313 3.092 11.173 0.8125 -0.3768 -0.1533 18ASN HN 245 3.345 3.084 11.268 1.4206 1.7424 -0.1187 18ASN CA 246 3.332 3.218 11.100 -0.2977 -0.7857 -0.4193 18ASN HA 247 3.288 3.216 11.001 -3.1663 0.3767 0.7591 18ASN CB 248 3.264 3.331 11.182 -0.1009 -0.2920 0.5493 18ASN HB1 249 3.161 3.299 11.209 1.0807 -2.5830 2.8274 18ASN HB2 250 3.324 3.351 11.274 -0.1139 1.0949 0.2785 18ASN CG 251 3.260 3.466 11.106 1.6099 -1.0935 0.2764 18ASN OD1 252 3.277 3.467 10.984 0.2412 -0.2518 -0.1208 18ASN ND2 253 3.232 3.577 11.175 0.2490 0.0240 -0.1616 18ASN HD22 254 3.209 3.578 11.272 1.2087 0.8315 0.0827 18ASN C 255 3.480 3.234 11.080 0.5816 1.0008 -0.4034 18ASN O 256 3.560 3.220 11.173 -0.7468 0.1338 0.2371 19CYS N 257 3.528 3.251 10.957 -0.4601 0.0186 0.3393 19CYS HN 258 3.462 3.232 10.885 -1.1356 -1.4740 1.2885 19CYS CA 259 3.673 3.270 10.928 -0.4246 0.5810 0.4926 19CYS HA 260 3.731 3.196 10.981 0.6721 0.7744 -0.4062 19CYS CB 261 3.693 3.252 10.773 0.2911 0.3113 0.1949 19CYS HB1 262 3.620 3.323 10.728 -0.2618 -0.2150 0.2415 19CYS HB2 263 3.801 3.263 10.750 0.7099 -2.0691 0.8052 19CYS SG 264 3.651 3.090 10.697 0.1598 0.1976 0.1632 19CYS C 265 3.720 3.404 10.966 -0.6816 0.0505 0.6123 19CYS O 266 3.658 3.506 10.937 0.7106 0.2326 -0.1694 20SER N 267 3.831 3.405 11.041 -0.9885 -0.4448 -0.1666 20SER HN 268 3.873 3.318 11.068 1.3741 0.7623 0.3691 20SER CA 269 3.901 3.531 11.081 0.3379 -0.2496 -0.7475 20SER HA 270 3.825 3.588 11.131 0.3347 -0.0492 -0.9777 20SER CB 271 4.011 3.489 11.184 0.2193 -0.8156 -0.3831 20SER HB1 272 4.052 3.587 11.216 0.5214 -1.5285 1.6113 20SER HB2 273 3.972 3.429 11.269 0.0452 0.7967 0.7312 20SER OG 274 4.115 3.415 11.121 -0.0934 0.0760 -0.2585 20SER HG1 275 4.065 3.342 11.083 0.2801 0.2313 -1.0663 20SER C 276 3.952 3.619 10.971 0.4754 -0.1720 -0.3973 20SER O 277 3.950 3.594 10.849 0.3576 -0.1220 0.2700 21SER N 278 4.010 3.727 11.015 -0.5256 -0.4499 -0.2511 21SER HN 279 4.035 3.738 11.111 1.3027 -0.5615 -0.6775 21SER CA 280 4.042 3.844 10.926 -0.0281 0.6417 -0.1003 21SER HA 281 3.942 3.877 10.900 0.1317 1.0821 -0.1639 21SER CB 282 4.095 3.958 11.002 -0.8014 -0.2717 -0.4193 21SER HB1 283 4.185 3.914 11.050 -1.1057 -1.2103 -0.6886 21SER HB2 284 4.136 4.034 10.932 3.0965 -0.7402 1.1126 21SER OG 285 4.006 4.011 11.105 0.5213 0.2983 0.5295 21SER HG1 286 4.025 3.968 11.188 -3.2995 0.3036 1.5563 21SER C 287 4.112 3.821 10.789 -0.2510 -0.5552 0.0393 21SER O 288 4.076 3.881 10.690 -0.9147 0.3349 0.1350 22ASP N 289 4.216 3.740 10.783 0.6985 -0.3832 0.1907 22ASP HN 290 4.234 3.685 10.865 -1.9076 -1.4032 0.1675 22ASP CA 291 4.292 3.714 10.657 -0.1734 -0.0139 0.0604 22ASP HA 292 4.307 3.814 10.620 -1.0738 0.7088 1.5678 22ASP CB 293 4.424 3.644 10.675 0.0082 -0.1742 0.0349 22ASP HB1 294 4.407 3.551 10.733 -1.3112 1.6266 2.7530 22ASP HB2 295 4.479 3.636 10.579 -0.0296 0.8234 -0.0754 22ASP CG 296 4.519 3.720 10.769 -0.1691 0.5896 0.3017 22ASP OD1 297 4.628 3.661 10.799 -0.0455 0.0124 -0.1263 22ASP OD2 298 4.505 3.840 10.796 -0.5547 0.9332 -0.0905 22ASP C 299 4.213 3.652 10.547 -0.1338 -0.4318 -0.1441 22ASP O 300 4.245 3.665 10.427 0.5630 0.0067 -0.3740 23PHE N 301 4.131 3.558 10.586 -0.4499 -0.7729 0.3217 23PHE HN 302 4.113 3.544 10.684 -0.3816 -4.6162 -0.0457 23PHE CA 303 4.080 3.459 10.495 0.0844 -0.5067 0.6051 23PHE HA 304 4.162 3.430 10.431 0.3349 0.7390 0.3239 23PHE CB 305 4.034 3.331 10.567 0.3315 0.7886 -0.0937 23PHE HB1 306 3.962 3.359 10.647 0.1457 -0.4198 0.1873 23PHE HB2 307 3.988 3.264 10.491 -2.8582 2.1471 0.4811 23PHE CG 308 4.145 3.253 10.640 0.4368 0.4512 -0.5148 23PHE CD1 309 4.263 3.216 10.569 0.5409 0.2852 -0.0632 23PHE HD1 310 4.269 3.228 10.462 0.3515 -2.2777 -0.4113 23PHE CE1 311 4.371 3.160 10.632 -0.8169 -0.7349 0.6825 23PHE HE1 312 4.450 3.127 10.566 0.5952 -1.7084 2.7495 23PHE CZ 313 4.365 3.138 10.769 -0.1238 1.0308 -0.2902 23PHE HZ 314 4.447 3.082 10.813 0.2893 -0.3611 -2.6357 23PHE CD2 315 4.140 3.232 10.779 0.1946 -0.4065 -0.0395 23PHE HD2 316 4.050 3.266 10.829 0.8123 -0.0113 0.8346 23PHE CE2 317 4.252 3.170 10.847 0.4028 -0.2169 0.5930 23PHE HE2 318 4.244 3.139 10.950 1.5968 -2.9204 -0.0606 23PHE C 319 3.968 3.519 10.402 -0.2087 -0.4355 -0.0026 23PHE O 320 3.863 3.563 10.450 -0.0823 0.2269 0.3005 24ASP N 321 3.989 3.524 10.273 -0.1701 0.1682 0.1263 24ASP HN 322 4.077 3.505 10.229 -0.8364 -0.0863 -1.1362 24ASP CA 323 3.901 3.568 10.166 0.2760 -0.6203 0.1221 24ASP HA 324 3.810 3.610 10.206 1.5716 0.8412 1.6856 24ASP CB 325 3.973 3.689 10.089 0.6373 0.4951 -0.2945 24ASP HB1 326 3.911 3.716 10.001 -1.2117 -1.3709 0.3417 24ASP HB2 327 3.972 3.779 10.155 -0.8886 0.1820 0.1612 24ASP CG 328 4.119 3.672 10.050 0.3136 -0.2400 -0.1302 24ASP OD1 329 4.191 3.769 10.022 0.6266 -0.3849 -1.1251 24ASP OD2 330 4.168 3.557 10.051 -0.2781 -0.2435 -0.0290 24ASP C 331 3.852 3.456 10.073 0.1611 -0.2970 0.7547 24ASP O 332 3.784 3.475 9.973 0.5197 0.3336 0.1520 25ALA N 333 3.884 3.326 10.106 -0.3351 0.1766 -0.5293 25ALA HN 334 3.934 3.314 10.192 3.0173 0.3353 -2.2655 25ALA CA 335 3.812 3.215 10.054 0.1737 0.5467 -0.0336 25ALA HA 336 3.710 3.246 10.042 0.0608 -0.1635 -1.0354 25ALA CB 337 3.876 3.171 9.920 -0.5878 -0.1099 0.4977 25ALA HB1 338 3.820 3.092 9.865 -0.6103 0.1271 0.1772 25ALA HB2 339 3.878 3.263 9.857 -1.7855 0.8431 1.7818 25ALA HB3 340 3.983 3.143 9.928 -0.1953 1.3789 0.8437 25ALA C 341 3.817 3.093 10.148 -0.6399 -0.2500 0.0337 25ALA O 342 3.860 3.102 10.262 -0.5501 0.3550 -0.4054 26CYS N 343 3.768 2.973 10.100 -0.5604 -0.7392 -0.6475 26CYS HN 344 3.743 2.952 10.005 -1.1439 1.1683 -0.9626 26CYS CA 345 3.757 2.856 10.184 -0.4427 0.8944 0.0125 26CYS HA 346 3.835 2.860 10.258 -1.2467 0.0176 0.9301 26CYS CB 347 3.612 2.840 10.238 0.0088 -0.4615 -0.1618 26CYS HB1 348 3.538 2.832 10.156 1.3006 1.3397 -1.5802 26CYS HB2 349 3.603 2.750 10.304 0.2401 -0.7285 -0.4902 26CYS SG 350 3.593 2.975 10.363 0.2819 -0.1529 0.2531 26CYS C 351 3.776 2.730 10.099 0.2319 0.2144 -0.1755 26CYS O 352 3.744 2.731 9.983 0.1011 -0.6123 -0.6151 27LEU N 353 3.831 2.623 10.154 0.3459 -0.1584 0.1011 27LEU HN 354 3.856 2.621 10.250 1.2040 1.7398 -0.0236 27LEU CA 355 3.881 2.508 10.083 -0.3186 0.0523 -0.1204 27LEU HA 356 3.872 2.505 9.975 -2.6288 2.4144 -0.1040 27LEU CB 357 4.034 2.484 10.119 0.2065 0.8184 0.7980 27LEU HB1 358 4.029 2.469 10.229 -1.7191 1.3763 0.8337 27LEU HB2 359 4.095 2.574 10.099 -1.6246 1.5598 -1.9946 27LEU CG 360 4.105 2.361 10.048 0.0615 0.3987 0.1428 27LEU HG 361 4.065 2.264 10.084 3.7203 -1.6089 -0.6731 27LEU CD1 362 4.104 2.383 9.900 0.6874 0.2343 -0.0576 27LEU HD11 363 4.168 2.306 9.851 0.2177 -0.7480 0.8328 27LEU HD12 364 3.998 2.366 9.874 0.5972 2.7317 -1.6795 27LEU HD13 365 4.144 2.482 9.870 0.6862 0.1718 -0.2648 27LEU CD2 366 4.246 2.364 10.105 0.2876 -0.2931 0.2215 27LEU HD21 367 4.281 2.469 10.113 -2.6738 1.2097 -3.5154 27LEU HD22 368 4.240 2.326 10.209 1.4203 -0.8324 0.0995 27LEU HD23 369 4.327 2.311 10.051 0.7352 -0.3354 0.9216 27LEU C 370 3.794 2.391 10.131 -0.1202 0.9136 -0.2820 27LEU O 371 3.740 2.393 10.243 -0.0289 0.2406 0.2159 28ILE N 372 3.776 2.288 10.046 -0.3041 -0.2943 0.4968 28ILE HN 373 3.808 2.301 9.952 -0.5058 -0.9974 0.3212 28ILE CA 374 3.736 2.151 10.081 0.1943 0.4034 0.0348 28ILE HA 375 3.751 2.142 10.187 -2.7178 0.1939 0.5037 28ILE CB 376 3.589 2.122 10.062 0.3918 -0.4530 -0.0701 28ILE HB 377 3.526 2.195 10.118 1.3758 0.3552 0.0194 28ILE CG2 378 3.541 2.150 9.919 -0.4789 0.1867 -0.0488 28ILE HG21 379 3.432 2.125 9.913 0.2779 -3.8470 -0.1156 28ILE HG22 380 3.563 2.255 9.891 0.6316 0.1251 0.5481 28ILE HG23 381 3.597 2.092 9.843 0.5593 0.8458 0.2032 28ILE CG1 382 3.547 1.980 10.109 -0.5040 0.7117 0.2280 28ILE HG11 383 3.611 1.936 10.188 0.0075 2.3312 0.7662 28ILE HG12 384 3.558 1.916 10.019 0.3070 1.2649 -0.0780 28ILE CD 385 3.405 1.982 10.163 -0.4773 0.9730 -0.2936 28ILE HD1 386 3.346 1.890 10.145 0.1568 1.0763 -3.5842 28ILE HD2 387 3.401 2.036 10.260 -1.7627 -0.5405 0.5416 28ILE HD3 388 3.349 2.048 10.093 -4.8795 -0.5528 1.4774 28ILE C 389 3.824 2.050 10.001 0.8491 -0.6819 1.1034 28ILE O 390 3.873 2.087 9.891 -0.0914 -0.1540 0.9262 29THR N 391 3.847 1.930 10.047 -0.2207 0.2291 -0.8466 29THR HN 392 3.810 1.915 10.138 -1.1305 2.3421 -0.8066 29THR CA 393 3.943 1.831 10.009 0.9004 1.0147 -0.2129 29THR HA 394 3.923 1.814 9.905 -0.7132 1.0747 0.0603 29THR CB 395 4.089 1.877 9.992 -0.0178 -0.4770 0.2027 29THR HB 396 4.083 1.955 9.913 0.5752 1.1779 1.7146 29THR OG1 397 4.164 1.776 9.938 -0.2424 -0.5294 0.5033 29THR HG1 398 4.137 1.758 9.848 0.0774 -0.7550 0.4511 29THR CG2 399 4.162 1.931 10.109 0.4035 -0.1551 0.2744 29THR HG21 400 4.100 2.009 10.159 -1.4959 -2.6880 2.1174 29THR HG22 401 4.177 1.852 10.186 -0.4287 0.2553 0.8714 29THR HG23 402 4.260 1.972 10.075 0.0856 -1.1795 -2.0899 29THR C 403 3.916 1.702 10.086 -0.0759 0.2220 0.0797 29THR O 404 3.821 1.705 10.164 0.7289 0.3822 0.2422 30LYS N 405 3.978 1.594 10.053 -0.1419 -0.5621 0.6421 30LYS HN 406 4.044 1.598 9.978 -0.8052 -0.3698 0.0551 30LYS CA 407 3.957 1.463 10.115 -0.1705 -0.3293 0.6267 30LYS HA 408 3.932 1.483 10.218 1.2582 -1.2456 1.1950 30LYS CB 409 3.827 1.390 10.059 -0.3096 0.0044 0.5167 30LYS HB1 410 3.816 1.294 10.113 -1.7707 -0.4727 -0.5688 30LYS HB2 411 3.745 1.454 10.099 -0.7095 -0.0188 -0.2430 30LYS CG 412 3.833 1.396 9.900 -0.0143 -0.1796 -0.7687 30LYS HG1 413 3.918 1.338 9.859 -0.2295 -0.3567 -0.9697 30LYS HG2 414 3.852 1.497 9.856 -0.2783 0.4856 0.5987 30LYS CD 415 3.707 1.340 9.831 0.1413 0.4500 -0.6789 30LYS HD1 416 3.607 1.382 9.859 -0.0495 -1.2247 1.3877 30LYS HD2 417 3.689 1.234 9.860 -1.6237 -0.1252 -3.4995 30LYS CE 418 3.719 1.350 9.674 0.3264 -0.1752 -0.1637 30LYS HE1 419 3.813 1.294 9.653 1.0456 1.2089 -0.7677 30LYS HE2 420 3.734 1.451 9.632 -0.5105 -0.1746 -0.4834 30LYS NZ 421 3.603 1.278 9.613 0.5143 -0.0406 -0.0570 30LYS HZ1 422 3.555 1.214 9.679 -0.6575 0.4171 -0.4446 30LYS HZ2 423 3.532 1.345 9.579 -0.2203 -1.3452 -1.1935 30LYS HZ3 424 3.632 1.219 9.532 -0.7997 -0.7018 -0.0740 30LYS C 425 4.076 1.371 10.114 0.3259 -0.2946 0.6307 30LYS O 426 4.162 1.380 10.026 -0.1095 -0.0621 -0.3593 31ALA N 427 4.077 1.280 10.207 -0.2519 0.1785 -0.3436 31ALA HN 428 3.997 1.272 10.266 -0.7622 0.4950 -0.9754 31ALA CA 429 4.164 1.165 10.206 -0.1366 -0.1356 1.0383 31ALA HA 430 4.234 1.160 10.124 -2.8623 0.8924 -1.5552 31ALA CB 431 4.235 1.165 10.344 0.8476 0.1814 0.1063 31ALA HB1 432 4.299 1.074 10.349 -2.1559 -2.0569 1.4710 31ALA HB2 433 4.294 1.259 10.355 0.0097 0.6352 0.8527 31ALA HB3 434 4.166 1.156 10.431 -1.9357 0.1677 -1.9463 31ALA C 435 4.065 1.055 10.201 0.1003 -0.5398 -0.7187 31ALA O 436 3.988 1.031 10.292 -0.0146 0.5919 -0.0144 32GLY N 437 4.068 0.975 10.094 -0.3675 -0.2755 0.9117 32GLY HN 438 4.130 0.990 10.017 -1.4792 -2.4711 -0.5408 32GLY CA 439 3.959 0.884 10.069 -0.7276 0.7619 0.3247 32GLY HA1 440 3.946 0.820 10.156 1.4927 -0.2314 -0.0041 32GLY HA2 441 3.987 0.826 9.983 -0.7553 0.5967 0.4263 32GLY C 442 3.826 0.943 10.043 -0.7727 0.0293 -0.7115 32GLY O 443 3.816 1.019 9.952 0.3577 -0.0919 0.3859 33LEU N 444 3.725 0.904 10.122 0.0786 -0.0175 -0.0390 33LEU HN 445 3.748 0.828 10.183 -1.0494 0.8145 1.5148 33LEU CA 446 3.602 0.982 10.122 -0.2932 0.4894 0.0757 33LEU HA 447 3.592 1.047 10.036 -2.2173 0.3499 0.1365 33LEU CB 448 3.482 0.878 10.107 0.2341 -0.2644 -0.2324 33LEU HB1 449 3.388 0.937 10.112 0.4667 0.0816 0.1442 33LEU HB2 450 3.479 0.817 10.200 -0.6226 1.2169 0.7592 33LEU CG 451 3.491 0.778 9.985 0.2365 0.1494 0.1003 33LEU HG 452 3.554 0.836 9.914 0.8613 -0.6077 0.0287 33LEU CD1 453 3.572 0.650 10.015 0.8838 -0.5209 -0.0560 33LEU HD11 454 3.528 0.592 10.100 0.7775 -0.0385 0.2186 33LEU HD12 455 3.557 0.590 9.922 0.2376 -0.8653 0.2578 33LEU HD13 456 3.682 0.660 10.025 1.0759 -2.6357 0.6241 33LEU CD2 457 3.355 0.757 9.919 -0.3450 -0.4197 0.4004 33LEU HD21 458 3.365 0.708 9.820 -1.5265 1.1706 -0.5623 33LEU HD22 459 3.297 0.685 9.982 -0.2062 -1.6261 -0.8171 33LEU HD23 460 3.301 0.854 9.909 -0.0573 -0.3430 -0.4845 33LEU C 461 3.588 1.071 10.243 0.4253 -0.2040 0.4440 33LEU O 462 3.478 1.119 10.264 -0.1546 -0.1858 -0.4057 34GLN N 463 3.687 1.086 10.324 -0.5646 0.4676 -0.3491 34GLN HN 464 3.776 1.047 10.302 0.4835 1.4662 1.8027 34GLN CA 465 3.672 1.152 10.450 -0.7204 0.8616 -0.2424 34GLN HA 466 3.566 1.145 10.473 -1.4123 -0.0330 -3.1860 34GLN CB 467 3.770 1.090 10.562 0.1307 -0.6870 -0.0086 34GLN HB1 468 3.868 1.136 10.535 -0.7201 1.6412 0.5964 34GLN HB2 469 3.749 1.148 10.655 2.8261 1.5893 -0.6357 34GLN CG 470 3.765 0.938 10.582 -0.4722 -0.4014 -0.5270 34GLN HG1 471 3.820 0.879 10.505 2.7512 0.1659 1.1568 34GLN HG2 472 3.814 0.906 10.677 -0.9460 -2.0695 -0.8085 34GLN CD 473 3.621 0.889 10.596 -0.3209 0.0231 0.1701 34GLN OE1 474 3.554 0.914 10.695 -0.8849 -1.0262 0.7205 34GLN NE2 475 3.572 0.823 10.488 -0.1447 0.5211 0.5341 34GLN HE21 476 3.473 0.823 10.478 -0.1797 -0.4244 0.8479 34GLN HE22 477 3.629 0.795 10.411 -1.1916 2.6450 -1.1268 34GLN C 478 3.710 1.294 10.434 0.3803 -0.5130 -0.2641 34GLN O 479 3.816 1.339 10.397 -0.2688 0.7331 0.0597 35VAL N 480 3.603 1.373 10.450 -1.0614 0.5718 -0.4487 35VAL HN 481 3.515 1.331 10.469 -0.7505 1.2932 3.4313 35VAL CA 482 3.598 1.517 10.423 0.7254 -0.2008 -0.2713 35VAL HA 483 3.646 1.535 10.328 0.6334 -0.2455 -0.3262 35VAL CB 484 3.448 1.553 10.421 -0.0913 -0.5769 -0.1087 35VAL HB 485 3.395 1.508 10.507 0.2203 0.4768 0.6493 35VAL CG1 486 3.424 1.705 10.435 0.1887 0.0774 -0.2506 35VAL HG11 487 3.316 1.728 10.419 -0.3590 -0.6065 2.0591 35VAL HG12 488 3.450 1.749 10.533 0.2078 2.3684 -1.2174 35VAL HG13 489 3.481 1.763 10.360 2.8751 1.8505 2.8860 35VAL CG2 490 3.388 1.503 10.288 0.2407 -0.3473 -0.1942 35VAL HG21 491 3.282 1.537 10.287 0.6278 1.0386 1.5988 35VAL HG22 492 3.434 1.541 10.195 -1.3952 0.3109 -0.7722 35VAL HG23 493 3.393 1.392 10.281 2.4573 -0.3091 0.1869 35VAL C 494 3.677 1.618 10.511 -0.5621 0.5522 -0.7738 35VAL O 495 3.678 1.615 10.636 0.0852 0.1384 -0.0943 36TYR N 496 3.750 1.705 10.441 -0.4304 -0.4567 0.2838 36TYR HN 497 3.736 1.714 10.343 1.4626 0.1463 0.0373 36TYR CA 498 3.839 1.803 10.507 -0.6521 0.5923 -0.1674 36TYR HA 499 3.819 1.809 10.612 0.2028 0.7700 -0.0028 36TYR CB 500 3.983 1.770 10.480 -0.0735 -0.2100 0.0726 36TYR HB1 501 4.003 1.665 10.511 0.4673 -0.9379 -2.5332 36TYR HB2 502 4.011 1.780 10.373 1.2637 -1.9056 0.2138 36TYR CG 503 4.087 1.845 10.557 0.0735 -0.2170 0.4162 36TYR CD1 504 4.079 1.855 10.694 -0.3803 -0.1313 -0.1844 36TYR HD1 505 3.997 1.814 10.751 1.0088 -1.5355 0.8524 36TYR CE1 506 4.171 1.927 10.769 -0.8688 -0.0293 -0.1140 36TYR HE1 507 4.159 1.921 10.876 -1.2004 -1.7557 -0.2127 36TYR CZ 508 4.282 1.989 10.703 -0.2784 -0.4013 -0.1537 36TYR OH 509 4.380 2.044 10.771 -0.1573 -0.0922 -0.0965 36TYR HH 510 4.370 2.020 10.863 1.3069 1.9439 0.6800 36TYR CD2 511 4.198 1.905 10.497 -0.0483 0.0236 0.2978 36TYR HD2 512 4.208 1.915 10.390 -0.3240 0.2167 0.2904 36TYR CE2 513 4.297 1.980 10.566 -0.1154 -0.1806 -0.2548 36TYR HE2 514 4.378 2.028 10.513 -1.6922 1.1449 -1.5488 36TYR C 515 3.823 1.948 10.453 -0.0988 0.0781 0.7606 36TYR O 516 3.839 1.966 10.333 0.1790 -0.4631 -0.6173 37ASN N 517 3.782 2.041 10.537 -1.0275 -0.6013 0.2127 37ASN HN 518 3.761 2.029 10.634 -0.5075 1.6471 0.6645 37ASN CA 519 3.740 2.174 10.493 -0.2404 0.5134 0.2993 37ASN HA 520 3.786 2.194 10.397 1.3712 -1.5854 0.5589 37ASN CB 521 3.589 2.186 10.473 -0.0236 0.7245 -0.3929 37ASN HB1 522 3.560 2.293 10.481 -0.5790 0.5447 0.0636 37ASN HB2 523 3.560 2.121 10.388 -0.4780 -1.4386 1.2930 37ASN CG 524 3.500 2.118 10.587 -0.6132 -0.2975 0.4386 37ASN OD1 525 3.546 2.071 10.690 0.3090 -0.2485 0.3700 37ASN ND2 526 3.365 2.105 10.553 -0.6300 0.2939 0.3227 37ASN HD21 527 3.306 2.040 10.601 -0.3438 -1.3453 -1.4583 37ASN HD22 528 3.333 2.138 10.465 2.6527 -0.2689 -1.2410 37ASN C 529 3.800 2.278 10.587 -0.0277 -0.4043 -0.0413 37ASN O 530 3.830 2.254 10.703 0.5638 -0.6003 0.6249 38LYS N 531 3.826 2.398 10.543 0.5236 -0.3031 0.0497 38LYS HN 532 3.786 2.430 10.458 0.8252 3.1059 1.0484 38LYS CA 533 3.903 2.492 10.624 0.5399 0.1242 0.3799 38LYS HA 534 3.849 2.515 10.714 -0.0245 -0.3072 0.1625 38LYS CB 535 4.050 2.453 10.657 0.6068 0.7409 0.4458 38LYS HB1 536 4.038 2.382 10.742 1.2764 0.5568 0.3953 38LYS HB2 537 4.103 2.537 10.708 0.0316 -0.4055 3.0945 38LYS CG 538 4.129 2.393 10.541 -0.6170 0.2023 0.2900 38LYS HG1 539 4.155 2.478 10.474 -0.1564 -0.9807 -1.0931 38LYS HG2 540 4.067 2.322 10.481 0.0465 -0.3209 0.2118 38LYS CD 541 4.265 2.334 10.587 -0.0092 0.3168 -0.8032 38LYS HD1 542 4.317 2.272 10.511 0.2244 0.0719 -0.4475 38LYS HD2 543 4.246 2.264 10.672 -0.1800 1.0315 -0.2483 38LYS CE 544 4.366 2.440 10.644 0.1400 0.7001 -0.2687 38LYS HE1 545 4.312 2.523 10.694 0.7103 3.1658 -3.3795 38LYS HE2 546 4.412 2.484 10.553 -0.1726 -0.0934 -0.8198 38LYS NZ 547 4.470 2.384 10.739 -0.3423 0.0509 1.0107 38LYS HZ1 548 4.410 2.344 10.813 0.9584 -0.2260 1.9444 38LYS HZ2 549 4.523 2.313 10.683 -0.1230 2.9654 -2.9144 38LYS HZ3 550 4.528 2.463 10.772 0.1332 -0.1554 0.6752 38LYS C 551 3.910 2.630 10.551 -0.1247 0.7722 -0.3046 38LYS O 552 3.887 2.635 10.436 0.0633 -0.6926 0.0178 39CYS N 553 3.937 2.741 10.629 -0.1568 0.5228 -0.2034 39CYS HN 554 3.965 2.726 10.724 1.3748 -0.3225 -0.7556 39CYS CA 555 3.943 2.872 10.581 0.7510 -0.3605 0.0625 39CYS HA 556 3.856 2.880 10.518 1.3883 -1.1946 -0.9500 39CYS CB 557 3.930 2.973 10.697 0.2315 -0.6103 -0.0975 39CYS HB1 558 4.027 2.962 10.750 0.4640 2.4005 0.2915 39CYS HB2 559 3.940 3.076 10.657 0.0408 -0.1774 0.9354 39CYS SG 560 3.776 2.955 10.795 -0.2984 0.3784 0.1070 39CYS C 561 4.070 2.887 10.495 -0.1565 -0.1377 -0.8552 39CYS O 562 4.175 2.835 10.540 0.3740 0.3071 0.0546 40TRP N 563 4.078 2.960 10.384 -0.2328 -0.0740 -0.3386 40TRP HN 564 4.001 3.018 10.359 -0.9317 -1.2514 -1.0100 40TRP CA 565 4.187 2.964 10.290 -0.1443 0.6127 -0.1600 40TRP HA 566 4.279 2.951 10.344 -1.5097 -1.7924 1.8169 40TRP CB 567 4.177 2.852 10.184 0.0529 0.1103 -0.0271 40TRP HB1 568 4.137 2.763 10.237 0.3800 -0.1673 -0.2446 40TRP HB2 569 4.097 2.887 10.116 -0.2746 -1.2310 -0.3643 40TRP CG 570 4.301 2.812 10.110 0.2011 -0.4393 0.4732 40TRP CD1 571 4.323 2.820 9.971 -0.4403 0.4547 0.2311 40TRP HD1 572 4.274 2.887 9.902 -1.0262 0.2830 0.4728 40TRP NE1 573 4.441 2.757 9.944 0.3812 -0.9322 -0.0477 40TRP HE1 574 4.480 2.736 9.857 0.7678 0.9914 -0.3738 40TRP CE2 575 4.497 2.707 10.053 0.1408 0.8320 0.9019 40TRP CD2 576 4.411 2.737 10.158 0.2987 0.0703 -0.8932 40TRP CE3 577 4.438 2.682 10.290 -0.2610 -0.0195 0.1787 40TRP HE3 578 4.372 2.712 10.371 2.1565 -0.1056 2.3016 40TRP CZ3 579 4.552 2.599 10.304 0.4683 0.0721 -0.5999 40TRP HZ3 580 4.577 2.559 10.401 0.5335 -1.6131 -1.2804 40TRP CZ2 581 4.608 2.626 10.074 -0.3151 -0.2207 -0.8559 40TRP HZ2 582 4.675 2.604 9.992 -0.2515 1.6097 -1.3517 40TRP CH2 583 4.632 2.573 10.202 0.0953 -0.5741 -0.4551 40TRP HH2 584 4.712 2.502 10.217 -1.0333 -1.8605 -0.2497 40TRP C 585 4.187 3.109 10.228 -0.2491 0.6635 -0.3298 40TRP O 586 4.115 3.198 10.263 0.4623 -0.1289 0.9088 41LYS N 587 4.283 3.130 10.137 -0.3121 -0.1101 0.3718 41LYS HN 588 4.346 3.054 10.120 -1.8186 -0.7987 -3.2153 41LYS CA 589 4.311 3.258 10.067 0.4571 0.4060 -0.0962 41LYS HA 590 4.241 3.333 10.100 0.8998 1.6381 -1.8283 41LYS CB 591 4.461 3.295 10.083 -0.7719 0.1985 0.4442 41LYS HB1 592 4.528 3.208 10.068 1.9256 1.7535 2.6344 41LYS HB2 593 4.475 3.372 10.004 -1.1602 0.4270 0.5921 41LYS CG 594 4.503 3.354 10.215 1.0796 -0.8430 0.2523 41LYS HG1 595 4.609 3.382 10.198 1.4016 -1.9260 0.3757 41LYS HG2 596 4.497 3.283 10.301 0.9661 1.1742 1.9831 41LYS CD 597 4.440 3.484 10.258 0.0811 -0.5170 1.3324 41LYS HD1 598 4.470 3.512 10.361 -0.5766 2.0515 0.9046 41LYS HD2 599 4.330 3.467 10.260 -0.1193 0.6189 0.8536 41LYS CE 600 4.460 3.602 10.160 0.1657 -0.2322 0.2105 41LYS HE1 601 4.413 3.581 10.062 1.1640 -2.2129 0.1102 41LYS HE2 602 4.566 3.633 10.149 -0.5568 3.1234 1.3891 41LYS NZ 603 4.387 3.724 10.209 0.6459 0.0867 0.0624 41LYS HZ1 604 4.331 3.765 10.132 0.9753 1.9250 0.7520 41LYS HZ2 605 4.322 3.713 10.290 0.9437 1.4488 0.5023 41LYS HZ3 606 4.458 3.796 10.233 0.8713 -0.1750 0.1931 41LYS C 607 4.274 3.251 9.923 -0.0239 -0.1164 0.2823 41LYS O 608 4.287 3.150 9.854 -0.4030 -0.1382 -0.3170 42PHE N 609 4.218 3.359 9.863 -0.0541 0.0434 0.3403 42PHE HN 610 4.207 3.438 9.922 -0.4347 -0.3592 0.8102 42PHE CA 611 4.173 3.366 9.721 0.0084 0.3573 -0.1182 42PHE HA 612 4.116 3.275 9.716 0.5413 -0.1615 2.1639 42PHE CB 613 4.083 3.485 9.713 0.3452 0.1495 0.8884 42PHE HB1 614 4.002 3.469 9.787 0.4502 1.2453 1.2615 42PHE HB2 615 4.144 3.578 9.712 1.0073 -0.2594 1.9494 42PHE CG 616 4.008 3.486 9.579 -0.2508 -0.3544 0.1375 42PHE CD1 617 4.026 3.595 9.490 -0.2206 -0.6418 1.0308 42PHE HD1 618 4.108 3.661 9.513 -0.0073 -0.2750 -0.7028 42PHE CE1 619 3.952 3.588 9.372 0.2631 -0.6198 0.5681 42PHE HE1 620 3.952 3.669 9.301 -1.3227 -0.6445 0.4918 42PHE CZ 621 3.862 3.485 9.349 0.3560 -0.2109 0.3650 42PHE HZ 622 3.817 3.476 9.251 1.7693 -1.8338 -0.1850 42PHE CD2 623 3.908 3.387 9.564 -0.1260 0.4045 0.0795 42PHE HD2 624 3.885 3.306 9.631 -2.2602 0.9720 0.1175 42PHE CE2 625 3.845 3.384 9.441 0.8749 0.0589 1.2172 42PHE HE2 626 3.768 3.311 9.420 0.2914 1.5430 -2.5006 42PHE C 627 4.276 3.361 9.614 -0.1738 -0.4623 -0.0989 42PHE O 628 4.262 3.287 9.519 -0.7425 -0.1115 0.4726 43GLU N 629 4.386 3.430 9.635 -0.0993 0.0306 -0.5483 43GLU HN 630 4.386 3.494 9.711 -1.5324 -0.3542 -0.2008 43GLU CA 631 4.498 3.426 9.545 -1.0709 1.7767 0.0554 43GLU HA 632 4.463 3.421 9.443 0.1683 -2.4432 -0.3667 43GLU CB 633 4.611 3.534 9.579 0.3513 -0.5471 -0.3263 43GLU HB1 634 4.715 3.509 9.551 0.5348 0.3898 -0.5353 43GLU HB2 635 4.609 3.550 9.689 -3.2775 -1.3070 -0.1397 43GLU CG 636 4.570 3.671 9.522 0.6261 0.9644 0.5574 43GLU HG1 637 4.562 3.662 9.411 -1.0641 -1.4751 0.7839 43GLU HG2 638 4.474 3.708 9.564 0.6653 -1.0199 2.5449 43GLU CD 639 4.670 3.786 9.542 0.1583 -0.4555 -0.3609 43GLU OE1 640 4.687 3.833 9.658 -0.3991 0.3471 0.3945 43GLU OE2 641 4.724 3.835 9.440 -0.0036 0.1794 -0.0702 43GLU C 642 4.582 3.287 9.554 -0.0266 0.1196 -0.0269 43GLU O 643 4.688 3.283 9.483 0.6301 0.0443 -0.3872 44HSD N 644 4.534 3.186 9.637 -0.0434 -0.1085 0.0952 44HSD HN 645 4.445 3.194 9.681 0.8305 0.9850 1.7859 44HSD CA 646 4.609 3.060 9.649 0.2321 -0.2943 -0.9006 44HSD HA 647 4.687 3.061 9.574 2.7326 3.7817 1.3793 44HSD CB 648 4.675 3.047 9.791 -0.6656 -0.1385 0.0577 44HSD HB1 649 4.721 2.949 9.815 -2.6009 -1.3155 -0.7262 44HSD HB2 650 4.590 3.049 9.863 -2.1510 0.7391 -1.6460 44HSD ND1 651 4.877 3.195 9.731 -0.0646 -0.1421 -0.2144 44HSD HD1 652 4.908 3.142 9.653 2.5428 0.2651 0.4450 44HSD CG 653 4.781 3.158 9.824 0.3475 -0.1235 0.0824 44HSD CE1 654 4.954 3.288 9.792 -0.5198 0.1631 0.2168 44HSD HE1 655 5.045 3.328 9.748 0.5385 -3.0445 -0.8198 44HSD NE2 656 4.913 3.317 9.910 0.3452 0.0291 -0.5260 44HSD CD2 657 4.801 3.235 9.932 0.7965 0.1629 0.3182 44HSD HD2 658 4.750 3.230 10.028 0.0212 -1.7426 -0.1585 44HSD C 659 4.517 2.946 9.617 0.0524 -0.4886 0.6370 44HSD O 660 4.532 2.838 9.681 -0.4204 -0.0539 0.0792 45CYS N 661 4.423 2.968 9.526 0.4190 0.2662 -0.1936 45CYS HN 662 4.409 3.062 9.498 0.8563 0.7082 1.0139 45CYS CA 663 4.328 2.866 9.485 0.4851 0.0399 0.1020 45CYS HA 664 4.321 2.782 9.552 1.0918 -0.6716 -0.7002 45CYS CB 665 4.185 2.921 9.486 -0.1372 -0.9377 0.3430 45CYS HB1 666 4.183 3.020 9.436 0.8536 -0.5482 1.0393 45CYS HB2 667 4.118 2.854 9.429 -2.8191 1.6822 0.1715 45CYS SG 668 4.134 2.933 9.671 0.1648 0.1042 0.3836 45CYS C 669 4.367 2.806 9.354 -0.4801 0.0799 0.8931 45CYS O 670 4.303 2.719 9.293 0.0854 -0.4072 0.2342 46ASN N 671 4.483 2.847 9.302 0.2707 -0.4093 0.8377 46ASN HN 672 4.527 2.926 9.344 -1.8498 1.8063 -0.8053 46ASN CA 673 4.551 2.779 9.195 -0.6184 0.0809 -0.3431 46ASN HA 674 4.478 2.748 9.121 1.3556 -0.0877 -2.3094 46ASN CB 675 4.656 2.859 9.117 0.6888 -0.3249 -0.3192 46ASN HB1 676 4.682 2.804 9.024 0.0651 -1.9809 0.4574 46ASN HB2 677 4.618 2.958 9.081 1.2053 0.1535 0.4227 46ASN CG 678 4.781 2.895 9.194 0.5342 1.1142 -0.6300 46ASN OD1 679 4.881 2.817 9.194 -0.5077 -0.2110 0.4440 46ASN ND2 680 4.786 3.008 9.267 -0.1251 -0.2006 -0.1984 46ASN HD21 681 4.871 3.019 9.319 -1.1512 -0.8714 1.7353 46ASN HD22 682 4.714 3.076 9.255 -0.3647 0.3288 3.1452 46ASN C 683 4.622 2.648 9.252 -0.0186 -0.2059 -0.4061 46ASN O 684 4.664 2.643 9.366 0.5004 -0.5425 -0.1104 47PHE N 685 4.624 2.545 9.172 -0.1329 0.0541 -0.0731 47PHE HN 686 4.587 2.549 9.080 0.1658 -1.1543 -0.2715 47PHE CA 687 4.660 2.408 9.211 -0.1097 0.5360 0.1604 47PHE HA 688 4.587 2.386 9.288 -1.1367 1.0878 -0.6332 47PHE CB 689 4.633 2.311 9.089 -0.3535 0.3008 -0.1669 47PHE HB1 690 4.523 2.305 9.072 -0.1291 -0.2243 -1.5858 47PHE HB2 691 4.696 2.357 9.010 0.4944 0.7210 0.7313 47PHE CG 692 4.680 2.168 9.101 -0.2868 0.3893 0.3586 47PHE CD1 693 4.754 2.098 9.010 -0.3538 0.2304 -0.1981 47PHE HD1 694 4.801 2.157 8.933 -0.9256 -0.8841 -1.4270 47PHE CE1 695 4.796 1.967 9.027 0.1842 0.2294 -0.1554 47PHE HE1 696 4.867 1.922 8.959 1.1698 1.4113 0.0675 47PHE CZ 697 4.743 1.896 9.141 -1.0479 -0.3045 0.2459 47PHE HZ 698 4.768 1.791 9.155 -3.0676 -0.7865 0.5694 47PHE CD2 699 4.640 2.102 9.218 0.1541 0.2918 -0.3445 47PHE HD2 700 4.585 2.143 9.302 0.7034 0.7097 -0.1890 47PHE CE2 701 4.668 1.963 9.232 0.1823 0.4100 0.2334 47PHE HE2 702 4.618 1.912 9.314 -0.2154 0.2345 -0.1102 47PHE C 703 4.801 2.387 9.267 -0.0182 0.0679 0.0981 47PHE O 704 4.824 2.315 9.363 -0.1576 -0.2524 0.1615 48ASN N 705 4.905 2.455 9.208 0.1026 0.3132 0.2392 48ASN HN 706 4.888 2.510 9.126 -0.3556 -1.0358 -0.6066 48ASN CA 707 5.036 2.463 9.262 -0.2132 -0.0142 0.5686 48ASN HA 708 5.058 2.359 9.283 -2.5038 -0.6982 -0.1389 48ASN CB 709 5.138 2.517 9.165 0.7592 -0.4353 0.0688 48ASN HB1 710 5.147 2.455 9.074 -0.5198 2.7590 -2.4501 48ASN HB2 711 5.108 2.617 9.127 0.7055 0.0707 1.3828 48ASN CG 712 5.281 2.533 9.217 -0.3883 0.0142 0.8271 48ASN OD1 713 5.316 2.645 9.257 0.0550 -0.7934 -0.3606 48ASN ND2 714 5.373 2.432 9.222 0.4990 0.4904 -0.0195 48ASN HD21 715 5.456 2.441 9.278 0.2851 -0.2476 0.4308 48ASN HD22 716 5.337 2.343 9.194 -1.3087 1.0327 0.4694 48ASN C 717 5.038 2.533 9.402 0.1833 -0.8703 -0.2633 48ASN O 718 5.107 2.485 9.489 0.0734 0.3429 -0.1133 49ASP N 719 4.964 2.641 9.425 0.2469 0.2899 0.5121 49ASP HN 720 4.901 2.678 9.356 -1.2564 0.7232 2.0516 49ASP CA 721 4.952 2.693 9.559 0.3020 -0.3813 -0.1737 49ASP HA 722 5.057 2.696 9.584 0.4287 -3.6530 0.1200 49ASP CB 723 4.901 2.840 9.563 -0.4913 0.2254 -0.6493 49ASP HB1 724 4.801 2.850 9.517 0.2292 1.5751 -1.9988 49ASP HB2 725 4.891 2.882 9.665 -0.9935 -3.4067 0.9512 49ASP CG 726 5.002 2.932 9.496 -0.1121 -0.9704 0.0046 49ASP OD1 727 5.113 2.898 9.454 0.4265 0.2150 0.3507 49ASP OD2 728 4.960 3.050 9.493 0.4266 0.1630 0.9404 49ASP C 729 4.869 2.604 9.652 0.1322 0.5259 -0.1727 49ASP O 730 4.914 2.587 9.769 0.2444 -0.2343 -0.6897 50VAL N 731 4.761 2.534 9.614 0.2789 0.2071 0.3239 50VAL HN 732 4.709 2.555 9.532 -0.8232 0.5538 1.0894 50VAL CA 733 4.704 2.433 9.698 0.0103 0.2710 -0.4371 50VAL HA 734 4.676 2.480 9.791 0.7996 1.9646 -1.0147 50VAL CB 735 4.573 2.388 9.643 0.5010 -0.8025 -0.1390 50VAL HB 736 4.594 2.350 9.541 0.6180 -2.3183 0.4243 50VAL CG1 737 4.519 2.265 9.722 -0.1190 -0.2875 -0.3155 50VAL HG11 738 4.597 2.186 9.719 -0.4918 -0.6706 -0.0471 50VAL HG12 739 4.496 2.283 9.829 0.1523 0.8857 -0.4404 50VAL HG13 740 4.430 2.225 9.667 0.4239 -0.9051 -0.7539 50VAL CG2 741 4.473 2.509 9.636 -0.1229 0.1527 -0.3687 50VAL HG21 742 4.522 2.595 9.586 -0.8327 1.8526 1.7219 50VAL HG22 743 4.378 2.484 9.583 -0.3184 2.7160 -1.3755 50VAL HG23 744 4.443 2.553 9.733 -1.7558 -1.3719 -0.1269 50VAL C 745 4.800 2.322 9.738 0.2693 -0.0184 -0.0453 50VAL O 746 4.813 2.287 9.857 0.1660 0.5475 0.5788 51THR N 747 4.865 2.262 9.631 -0.1778 0.2648 0.2099 51THR HN 748 4.853 2.303 9.541 -1.4072 2.5595 1.3259 51THR CA 749 4.954 2.143 9.649 0.0975 -0.4337 0.1516 51THR HA 750 4.899 2.084 9.721 0.4056 -0.1166 0.6575 51THR CB 751 4.992 2.071 9.516 0.5191 0.1716 0.1974 51THR HB 752 5.076 2.001 9.537 0.8243 0.5982 0.4130 51THR OG1 753 5.038 2.164 9.417 -0.0986 0.0634 0.3288 51THR HG1 754 4.953 2.206 9.403 -0.5900 -1.2909 -1.0030 51THR CG2 755 4.881 1.988 9.464 0.0094 -0.1135 0.1609 51THR HG21 756 4.861 1.905 9.535 -2.6466 1.6520 1.6412 51THR HG22 757 4.783 2.039 9.467 -0.3184 -0.4967 -2.0972 51THR HG23 758 4.895 1.954 9.359 -1.7446 1.3203 -0.5972 51THR C 759 5.079 2.179 9.724 -0.3950 -0.1979 0.2395 51THR O 760 5.126 2.103 9.804 -0.1792 -0.4191 -0.6193 52THR N 761 5.139 2.298 9.697 -0.5753 -0.6446 -0.2555 52THR HN 762 5.101 2.353 9.622 -2.3483 -1.3027 0.1205 52THR CA 763 5.251 2.348 9.775 -0.0187 0.0655 -1.2574 52THR HA 764 5.316 2.262 9.770 -0.1026 -0.0425 -0.6036 52THR CB 765 5.329 2.471 9.725 0.1670 0.8754 0.0760 52THR HB 766 5.414 2.502 9.789 -1.1783 1.4731 1.6352 52THR OG1 767 5.254 2.584 9.688 0.1985 -0.3281 0.2589 52THR HG1 768 5.203 2.554 9.612 0.0211 -0.6903 0.5208 52THR CG2 769 5.382 2.424 9.587 0.3958 -0.2367 0.1932 52THR HG21 770 5.299 2.373 9.535 0.1706 1.4374 -1.1554 52THR HG22 771 5.418 2.506 9.522 -0.8409 -1.3812 -2.0259 52THR HG23 772 5.466 2.356 9.615 1.5621 1.3984 0.8738 52THR C 773 5.223 2.375 9.923 0.5287 0.2299 -0.0762 52THR O 774 5.293 2.339 10.014 -0.1780 -0.5518 0.0275 53ARG N 775 5.114 2.438 9.957 -0.0398 -0.0266 0.5083 53ARG HN 776 5.049 2.472 9.890 0.3892 1.0722 0.6183 53ARG CA 777 5.070 2.482 10.087 -0.4072 -0.2039 0.3959 53ARG HA 778 5.160 2.519 10.134 -0.5264 0.5854 0.0198 53ARG CB 779 4.973 2.600 10.090 0.5682 -0.5320 0.1252 53ARG HB1 780 4.896 2.598 10.011 -1.2092 2.6630 1.5701 53ARG HB2 781 4.925 2.601 10.190 -0.2833 -2.5559 -0.2299 53ARG CG 782 5.032 2.741 10.079 -0.3202 -0.0463 0.7540 53ARG HG1 783 5.103 2.749 10.164 1.1243 2.3111 -0.5384 53ARG HG2 784 4.956 2.822 10.077 -0.8812 -0.4767 2.8861 53ARG CD 785 5.130 2.750 9.953 -0.2328 -0.5701 0.6437 53ARG HD1 786 5.081 2.717 9.859 2.6693 -3.2464 -0.0724 53ARG HD2 787 5.224 2.693 9.962 1.9321 2.4372 -1.1250 53ARG NE 788 5.169 2.889 9.930 0.5305 -0.1063 0.5070 53ARG HE 789 5.119 2.963 9.975 0.4827 1.5146 -2.0414 53ARG CZ 790 5.224 2.941 9.825 0.3455 -0.2844 0.1062 53ARG NH1 791 5.260 2.872 9.719 -0.2251 -0.7751 -0.5486 53ARG HH11 792 5.289 2.924 9.639 1.4156 -0.0968 0.4371 53ARG HH12 793 5.229 2.777 9.711 0.5052 -0.9223 -1.9929 53ARG NH2 794 5.256 3.070 9.824 0.6286 0.3780 -0.3744 53ARG HH21 795 5.270 3.118 9.910 1.5580 3.0140 -1.8653 53ARG HH22 796 5.308 3.100 9.744 0.5112 2.3399 0.2420 53ARG C 797 5.029 2.362 10.178 -0.4370 0.4271 -0.7249 53ARG O 798 5.038 2.360 10.301 -0.4519 0.0011 0.0054 54LEU N 799 4.975 2.248 10.116 -0.5040 0.4315 0.4345 54LEU HN 800 4.954 2.245 10.019 1.8969 -0.4819 -0.1218 54LEU CA 801 4.925 2.132 10.189 0.1418 -0.2561 0.3981 54LEU HA 802 4.899 2.153 10.292 -0.4371 -0.4059 0.2834 54LEU CB 803 4.801 2.067 10.120 -0.2538 -0.1581 0.3555 54LEU HB1 804 4.829 2.040 10.016 -1.7859 0.8067 -0.3459 54LEU HB2 805 4.774 1.981 10.186 0.9313 0.6582 1.9599 54LEU CG 806 4.671 2.151 10.116 0.6757 -1.1161 -0.0425 54LEU HG 807 4.691 2.245 10.060 -1.7598 -1.4300 -1.5746 54LEU CD1 808 4.553 2.082 10.041 0.3101 0.2072 0.0820 54LEU HD11 809 4.460 2.142 10.048 -0.3764 -0.9037 0.7600 54LEU HD12 810 4.581 2.083 9.934 -0.2291 0.8539 -0.0567 54LEU HD13 811 4.530 1.979 10.074 0.1423 -0.5392 -2.2120 54LEU CD2 812 4.625 2.190 10.261 -0.3780 0.1792 0.3758 54LEU HD21 813 4.708 2.229 10.324 -0.2086 0.7733 -0.2050 54LEU HD22 814 4.550 2.271 10.251 -1.9334 -1.4814 -3.0316 54LEU HD23 815 4.571 2.103 10.305 -1.4656 0.4704 -0.3243 54LEU C 816 5.039 2.031 10.206 0.1482 -0.4412 -0.3460 54LEU O 817 5.018 1.932 10.274 -0.0338 -0.5671 0.4416 55ARG N 818 5.149 2.055 10.138 -0.4301 0.4615 0.0603 55ARG HN 819 5.148 2.143 10.091 -2.9305 1.4927 1.8298 55ARG CA 820 5.256 1.962 10.120 -0.0456 -0.2652 0.7519 55ARG HA 821 5.321 2.012 10.049 -0.0376 -1.2998 -0.0008 55ARG CB 822 5.347 1.966 10.245 -0.2231 -0.2997 -0.1466 55ARG HB1 823 5.286 1.937 10.334 -0.7219 -2.1801 -1.0456 55ARG HB2 824 5.418 1.882 10.230 -1.3567 -1.1223 -1.1399 55ARG CG 825 5.413 2.108 10.263 0.0084 0.8329 0.5460 55ARG HG1 826 5.338 2.183 10.294 -1.2786 -0.7707 1.4431 55ARG HG2 827 5.454 2.133 10.162 0.7440 1.2972 0.9483 55ARG CD 828 5.530 2.107 10.363 0.2372 0.5973 -0.2033 55ARG HD1 829 5.492 2.078 10.464 -0.3219 -0.4603 -0.7069 55ARG HD2 830 5.576 2.208 10.366 0.1421 0.7196 -1.9376 55ARG NE 831 5.634 2.012 10.319 -0.0420 0.4607 -1.3497 55ARG HE 832 5.633 1.976 10.226 -1.2314 1.5582 -1.7944 55ARG CZ 833 5.734 1.972 10.398 -0.1021 0.6152 0.5145 55ARG NH1 834 5.765 2.020 10.512 -0.2508 0.0697 0.1565 55ARG HH11 835 5.701 2.087 10.549 0.3980 2.5817 -2.8395 55ARG HH12 836 5.857 2.003 10.547 -0.0493 -0.2195 -0.4925 55ARG NH2 837 5.807 1.876 10.352 0.0771 -0.2173 0.0874 55ARG HH21 838 5.813 1.862 10.253 -0.4112 1.7649 -0.2687 55ARG HH22 839 5.865 1.816 10.406 -0.7569 -1.4575 -0.3401 55ARG C 840 5.223 1.819 10.072 -0.8495 -0.1187 0.6235 55ARG O 841 5.290 1.730 10.114 -0.0179 0.3754 -0.0079 56GLU N 842 5.129 1.805 9.977 -0.2895 0.2162 0.2008 56GLU HN 843 5.085 1.884 9.936 -1.2843 0.0237 0.8724 56GLU CA 844 5.098 1.685 9.907 0.7230 0.2335 -0.4045 56GLU HA 845 5.188 1.626 9.913 1.2128 1.0366 0.4126 56GLU CB 846 4.993 1.602 9.985 0.5063 0.4335 0.2983 56GLU HB1 847 4.927 1.672 10.041 -1.7813 0.9782 -2.7520 56GLU HB2 848 5.065 1.558 10.057 1.8222 0.7024 -0.8213 56GLU CG 849 4.927 1.481 9.922 0.3282 0.7368 0.2945 56GLU HG1 850 4.834 1.499 9.863 0.7417 -2.9281 -1.8307 56GLU HG2 851 4.991 1.439 9.841 -3.0025 0.4385 -2.4509 56GLU CD 852 4.888 1.368 10.020 -0.5228 0.2368 -0.4605 56GLU OE1 853 4.900 1.375 10.142 -0.0149 0.1722 -0.5179 56GLU OE2 854 4.839 1.259 9.968 -0.4734 0.3222 -0.2672 56GLU C 855 5.054 1.701 9.763 0.2759 -0.9474 0.4393 56GLU O 856 4.996 1.803 9.726 -0.3253 0.3510 -0.9216 57ASN N 857 5.098 1.614 9.666 -0.3395 -0.1315 0.0653 57ASN HN 858 5.155 1.543 9.706 -0.1813 1.0983 2.1833 57ASN CA 859 5.071 1.635 9.527 -0.1173 0.1173 0.0320 57ASN HA 860 5.046 1.739 9.509 -0.2443 -0.3181 -2.7182 57ASN CB 861 5.191 1.595 9.437 0.0926 0.4953 -0.3736 57ASN HB1 862 5.240 1.497 9.455 2.5531 1.5978 -0.6030 57ASN HB2 863 5.193 1.601 9.326 1.9021 -1.4798 -0.5125 57ASN CG 864 5.295 1.702 9.468 0.6816 -0.2818 0.3819 57ASN OD1 865 5.269 1.824 9.467 -0.6186 0.3309 0.4023 57ASN ND2 866 5.412 1.652 9.517 0.0738 -0.4576 0.1519 57ASN HD21 867 5.473 1.719 9.560 -2.3718 0.6620 2.1441 57ASN HD22 868 5.433 1.555 9.510 -1.4408 -0.8436 0.5733 57ASN C 869 4.948 1.560 9.477 -0.0779 -0.4308 -0.2162 57ASN O 870 4.895 1.475 9.542 -0.7463 -0.4556 -0.2548 58GLU N 871 4.897 1.604 9.355 -0.6881 0.2373 -0.1863 58GLU HN 872 4.940 1.684 9.313 0.2200 -1.0419 -1.8224 58GLU CA 873 4.790 1.542 9.274 0.3951 0.4115 -0.4703 58GLU HA 874 4.776 1.596 9.182 2.1269 -0.2309 -1.1409 58GLU CB 875 4.839 1.403 9.234 0.2493 -0.0345 0.6816 58GLU HB1 876 4.762 1.354 9.170 0.2421 0.8848 -0.0453 58GLU HB2 877 4.868 1.332 9.314 0.3699 -0.3282 0.3813 58GLU CG 878 4.965 1.399 9.140 -0.2439 0.1224 -0.5454 58GLU HG1 879 4.941 1.477 9.065 2.2450 3.1999 1.5892 58GLU HG2 880 5.052 1.424 9.205 -2.1605 0.4107 2.0503 58GLU CD 881 4.989 1.253 9.090 0.6977 -0.3487 -0.3965 58GLU OE1 882 5.091 1.232 9.024 -0.3582 -0.1905 -0.2827 58GLU OE2 883 4.909 1.166 9.131 0.3002 0.3872 0.1085 58GLU C 884 4.653 1.535 9.340 -0.2745 0.3223 -0.1664 58GLU O 885 4.564 1.449 9.311 0.3842 -0.4785 0.0750 59LEU N 886 4.630 1.620 9.449 -0.2896 0.6242 0.1051 59LEU HN 887 4.700 1.668 9.503 -1.1863 1.4920 0.5222 59LEU CA 888 4.506 1.625 9.529 0.1522 -0.5056 0.2032 59LEU HA 889 4.499 1.525 9.569 3.4886 -0.6644 0.6370 59LEU CB 890 4.521 1.728 9.641 -0.1885 0.8284 0.7186 59LEU HB1 891 4.554 1.817 9.582 -1.1268 1.5531 1.2606 59LEU HB2 892 4.425 1.753 9.691 -1.3557 -0.3693 -0.8115 59LEU CG 893 4.629 1.698 9.749 -0.4967 -0.5730 -0.1445 59LEU HG 894 4.721 1.645 9.717 1.3250 1.4675 1.4118 59LEU CD1 895 4.678 1.837 9.808 0.7252 0.2659 -0.4038 59LEU HD11 896 4.774 1.809 9.857 -0.7266 -2.3314 1.2330 59LEU HD12 897 4.692 1.916 9.732 -0.9817 2.5967 1.5654 59LEU HD13 898 4.613 1.887 9.882 1.5124 -0.6775 0.9822 59LEU CD2 899 4.580 1.609 9.868 -0.4817 -0.2834 0.1349 59LEU HD21 900 4.635 1.624 9.963 1.0595 -2.0673 -0.4183 59LEU HD22 901 4.471 1.626 9.884 -1.3686 -2.0421 -3.0656 59LEU HD23 902 4.597 1.500 9.853 -1.9366 -0.6765 1.0907 59LEU C 903 4.379 1.655 9.455 0.4942 -0.7756 1.0597 59LEU O 904 4.377 1.732 9.358 -0.7433 -0.0065 0.0334 60THR N 905 4.259 1.593 9.498 -0.6790 0.0441 0.5252 60THR HN 906 4.269 1.524 9.570 -1.3205 -0.1547 0.4340 60THR CA 907 4.117 1.647 9.478 0.1709 0.9720 -0.0123 60THR HA 908 4.115 1.690 9.379 -0.5064 -0.2855 -0.5707 60THR CB 909 4.015 1.531 9.465 0.9446 0.2656 0.5365 60THR HB 910 3.915 1.579 9.456 0.7229 -0.2810 -0.0306 60THR OG1 911 4.024 1.451 9.584 0.1502 0.2640 0.3972 60THR HG1 912 4.089 1.496 9.638 1.2466 -1.1469 0.3138 60THR CG2 913 4.061 1.436 9.349 -0.7306 0.3342 0.3293 60THR HG21 914 4.153 1.381 9.378 -1.9130 -2.3570 -0.6530 60THR HG22 915 3.986 1.354 9.336 -0.3600 0.0171 0.1771 60THR HG23 916 4.084 1.485 9.252 -3.1890 0.0944 -0.4596 60THR C 917 4.069 1.753 9.577 -0.1050 0.1406 -0.6404 60THR O 918 4.081 1.735 9.699 -0.5008 0.2890 0.0762 61TYR N 919 4.026 1.868 9.526 0.1345 -0.3843 0.2879 61TYR HN 920 4.022 1.875 9.426 0.3005 -1.6068 0.1870 61TYR CA 921 3.992 1.991 9.595 -0.6764 0.1622 0.0933 61TYR HA 922 3.940 1.969 9.687 1.4552 0.9173 1.5532 61TYR CB 923 4.127 2.074 9.631 0.2843 0.0660 0.6826 61TYR HB1 924 4.114 2.133 9.724 0.4808 0.3067 0.5582 61TYR HB2 925 4.205 1.996 9.645 0.2685 -0.0752 0.0368 61TYR CG 926 4.170 2.167 9.529 0.5343 0.3057 0.0826 61TYR CD1 927 4.263 2.131 9.427 -0.1146 -0.2636 -0.8319 61TYR HD1 928 4.295 2.028 9.421 1.6796 0.0914 1.4052 61TYR CE1 929 4.285 2.221 9.325 -1.0217 0.5779 0.2130 61TYR HE1 930 4.344 2.199 9.237 -2.8784 -1.9902 -0.5233 61TYR CZ 931 4.230 2.350 9.326 0.3327 0.4892 0.2147 61TYR OH 932 4.247 2.449 9.224 -0.1117 0.0853 -0.2711 61TYR HH 933 4.240 2.535 9.267 -1.1966 -1.0312 1.9673 61TYR CD2 934 4.121 2.300 9.533 -0.3854 0.1614 -0.4076 61TYR HD2 935 4.045 2.324 9.605 -2.6650 -0.4706 -2.4948 61TYR CE2 936 4.153 2.398 9.438 -0.2917 0.2040 0.2901 61TYR HE2 937 4.104 2.495 9.437 1.1359 0.9630 -1.2883 61TYR C 938 3.888 2.068 9.527 0.2669 0.1327 0.9004 61TYR O 939 3.875 2.055 9.410 -0.2257 0.2122 0.2409 62TYR N 940 3.822 2.157 9.604 0.6293 -0.4447 -0.5068 62TYR HN 941 3.824 2.145 9.703 2.4472 0.7151 -0.3512 62TYR CA 942 3.735 2.260 9.550 -0.8869 0.5299 0.5349 62TYR HA 943 3.760 2.280 9.447 1.5313 -1.2753 0.6900 62TYR CB 944 3.586 2.202 9.541 -0.3717 -0.2406 -0.0601 62TYR HB1 945 3.604 2.131 9.458 0.4427 0.1327 -0.2062 62TYR HB2 946 3.552 2.149 9.633 -1.7120 0.1188 -0.3148 62TYR CG 947 3.480 2.308 9.510 0.3785 0.1309 0.4132 62TYR CD1 948 3.422 2.388 9.606 0.2983 0.0434 -0.5893 62TYR HD1 949 3.451 2.394 9.710 0.3708 -1.8478 -0.4497 62TYR CE1 950 3.306 2.470 9.577 -0.7302 0.0145 -0.0143 62TYR HE1 951 3.249 2.523 9.652 0.2570 -0.9930 1.4823 62TYR CZ 952 3.269 2.479 9.450 0.0985 0.6531 0.1954 62TYR OH 953 3.152 2.557 9.427 -0.1676 -0.3622 -0.2381 62TYR HH 954 3.136 2.544 9.333 1.3348 0.1800 -0.6024 62TYR CD2 955 3.437 2.323 9.377 -0.0230 0.2665 0.0263 62TYR HD2 956 3.485 2.257 9.306 -0.2782 -0.4797 0.5323 62TYR CE2 957 3.331 2.408 9.345 0.0653 -0.3120 -0.1365 62TYR HE2 958 3.301 2.422 9.242 -1.3642 -0.4777 0.2324 62TYR C 959 3.761 2.388 9.629 -0.1945 -0.1132 -0.6483 62TYR O 960 3.790 2.380 9.750 -0.8060 0.5967 0.2185 63CYS N 961 3.756 2.511 9.567 0.0257 0.1130 -0.4412 63CYS HN 962 3.731 2.527 9.472 1.2219 2.8514 -0.3842 63CYS CA 963 3.779 2.632 9.646 -0.4898 0.1066 -0.5566 63CYS HA 964 3.763 2.621 9.752 -0.2561 -0.1879 -0.5519 63CYS CB 965 3.913 2.699 9.617 -0.7364 0.0404 -0.4179 63CYS HB1 966 3.985 2.632 9.669 0.1176 0.5208 -0.9640 63CYS HB2 967 3.931 2.695 9.508 -0.7474 -0.4922 -0.4015 63CYS SG 968 3.931 2.879 9.667 -0.1524 -0.5917 -0.0157 63CYS C 969 3.662 2.728 9.618 -0.0697 0.2352 -0.3684 63CYS O 970 3.622 2.751 9.505 0.3771 0.5627 0.4255 64CYS N 971 3.596 2.780 9.732 -0.0926 -0.4637 -0.4095 64CYS HN 972 3.648 2.787 9.816 -0.1165 -1.2374 -0.3278 64CYS CA 973 3.481 2.867 9.720 0.6478 -0.4031 0.1558 64CYS HA 974 3.477 2.905 9.620 3.2262 2.6150 1.0332 64CYS CB 975 3.344 2.794 9.745 0.2932 1.0507 -0.2333 64CYS HB1 976 3.358 2.700 9.688 -0.4546 0.2246 0.8961 64CYS HB2 977 3.332 2.760 9.851 -1.0830 0.2073 -0.6334 64CYS SG 978 3.196 2.888 9.686 0.0615 0.0437 -0.6602 64CYS C 979 3.494 2.986 9.807 -0.2322 -0.2014 -0.8698 64CYS O 980 3.505 2.968 9.927 0.1331 -0.1020 0.1041 65LYS N 981 3.479 3.111 9.753 -0.3406 -0.2197 -0.2602 65LYS HN 982 3.482 3.125 9.654 0.1784 1.7394 -0.0218 65LYS CA 983 3.485 3.237 9.828 0.3665 0.2726 0.1683 65LYS HA 984 3.557 3.241 9.908 1.6470 0.8066 -0.9796 65LYS CB 985 3.533 3.350 9.733 -0.2005 0.0561 -0.1054 65LYS HB1 986 3.567 3.429 9.803 1.0625 -0.8422 0.3285 65LYS HB2 987 3.629 3.316 9.688 -0.1047 -0.8949 0.7744 65LYS CG 988 3.437 3.402 9.630 -0.3830 0.0689 -0.5550 65LYS HG1 989 3.338 3.426 9.677 -1.1088 -1.8453 -1.0318 65LYS HG2 990 3.411 3.318 9.562 0.4717 -0.5061 -0.1813 65LYS CD 991 3.488 3.517 9.537 -0.2604 -0.4960 0.4093 65LYS HD1 992 3.403 3.571 9.492 0.1838 1.1209 1.3941 65LYS HD2 993 3.552 3.472 9.458 0.7163 1.1724 0.1860 65LYS CE 994 3.575 3.621 9.614 0.0714 -0.3690 0.3868 65LYS HE1 995 3.685 3.607 9.629 0.4271 3.5550 3.1239 65LYS HE2 996 3.524 3.661 9.704 -1.1092 0.5969 -0.6797 65LYS NZ 997 3.579 3.746 9.534 -0.4600 0.3263 -0.2921 65LYS HZ1 998 3.486 3.772 9.494 -0.2172 0.5490 -0.7120 65LYS HZ2 999 3.599 3.818 9.606 -2.7919 0.9900 -0.2285 65LYS HZ3 1000 3.639 3.734 9.450 -1.5782 -3.3854 -0.7520 65LYS C 1001 3.358 3.286 9.888 0.0570 0.3129 0.6592 65LYS O 1002 3.353 3.399 9.934 -0.2526 0.0969 0.0999 66LYS N 1003 3.250 3.205 9.879 -0.4338 0.0795 -0.5766 66LYS HN 1004 3.255 3.108 9.860 -1.3990 0.2610 -1.9431 66LYS CA 1005 3.111 3.247 9.907 -0.8548 -0.2451 0.2081 66LYS HA 1006 3.121 3.350 9.937 -1.8497 -0.5274 1.5904 66LYS CB 1007 3.017 3.217 9.789 0.0761 -0.4756 0.1557 66LYS HB1 1008 2.985 3.113 9.766 -1.5899 0.4980 -2.3445 66LYS HB2 1009 2.922 3.270 9.810 1.0505 1.5913 -0.4548 66LYS CG 1010 3.070 3.270 9.654 -0.4654 -0.6821 0.2529 66LYS HG1 1011 3.003 3.231 9.575 0.5159 -0.9922 -0.4273 66LYS HG2 1012 3.169 3.228 9.628 -0.1361 -0.2449 0.7783 66LYS CD 1013 3.057 3.412 9.636 -0.1011 0.3655 0.1201 66LYS HD1 1014 3.092 3.427 9.531 -1.8439 0.2321 -0.5257 66LYS HD2 1015 3.132 3.472 9.691 -1.4075 0.7314 1.5511 66LYS CE 1016 2.925 3.480 9.656 -0.2836 0.0465 0.1522 66LYS HE1 1017 2.891 3.491 9.761 0.4212 -0.0543 0.4022 66LYS HE2 1018 2.854 3.419 9.597 0.6875 1.4968 -2.7435 66LYS NZ 1019 2.934 3.619 9.613 0.1747 -0.0321 1.0964 66LYS HZ1 1020 2.969 3.629 9.516 -4.4172 -1.0517 -0.9600 66LYS HZ2 1021 2.832 3.643 9.611 0.2710 0.3162 -0.0874 66LYS HZ3 1022 2.976 3.681 9.686 0.9385 2.5020 -1.3101 66LYS C 1023 3.058 3.164 10.026 -0.0341 0.4180 -0.0706 66LYS O 1024 3.097 3.046 10.036 0.1241 -0.5855 0.2984 67ASP N 1025 2.968 3.220 10.109 -0.6123 -0.2391 -0.0948 67ASP HN 1026 2.950 3.318 10.105 -1.9253 -0.4515 0.1733 67ASP CA 1027 2.930 3.161 10.233 0.7033 0.9609 -0.0294 67ASP HA 1028 3.014 3.144 10.299 -0.3269 -1.4610 0.7383 67ASP CB 1029 2.838 3.245 10.311 0.5297 0.0628 0.0098 67ASP HB1 1030 2.739 3.258 10.264 -0.4910 -2.7048 1.1674 67ASP HB2 1031 2.811 3.204 10.411 -1.8789 0.9803 -0.2090 67ASP CG 1032 2.892 3.388 10.343 0.0857 0.3313 -0.2265 67ASP OD1 1033 2.848 3.487 10.281 -0.5211 0.2375 -0.3271 67ASP OD2 1034 2.981 3.394 10.428 -0.2308 -0.0328 0.1025 67ASP C 1035 2.873 3.019 10.218 0.4829 0.2621 -0.4303 67ASP O 1036 2.783 3.008 10.138 -0.0266 -0.4092 0.2124 68LEU N 1037 2.905 2.926 10.308 -0.4060 -0.1177 0.8487 68LEU HN 1038 2.974 2.942 10.378 -1.9139 -0.7669 2.5877 68LEU CA 1039 2.843 2.792 10.323 -0.4253 -0.0680 0.1523 68LEU HA 1040 2.922 2.741 10.376 1.8451 0.7179 -2.2696 68LEU CB 1041 2.710 2.795 10.402 0.7043 -0.1258 0.6475 68LEU HB1 1042 2.631 2.841 10.339 -0.5045 -1.1327 1.3821 68LEU HB2 1043 2.671 2.691 10.411 0.9623 -0.1804 1.1854 68LEU CG 1044 2.706 2.837 10.548 -0.1669 0.3997 -0.4170 68LEU HG 1045 2.776 2.923 10.559 3.0243 -1.8176 -1.9470 68LEU CD1 1046 2.567 2.865 10.599 0.1256 -0.4055 0.1675 68LEU HD11 1047 2.559 2.915 10.698 0.7652 -1.3453 0.7123 68LEU HD12 1048 2.506 2.918 10.524 -0.3401 0.7382 1.3227 68LEU HD13 1049 2.520 2.765 10.603 -1.2501 0.0099 -3.0826 68LEU CD2 1050 2.779 2.722 10.630 0.2380 -0.0555 -0.2728 68LEU HD21 1051 2.726 2.625 10.620 0.8829 -0.5086 0.6132 68LEU HD22 1052 2.881 2.717 10.586 -0.4905 1.1156 -2.2245 68LEU HD23 1053 2.787 2.754 10.736 1.5314 1.1308 -0.6980 68LEU C 1054 2.842 2.716 10.190 0.6579 0.0297 -1.0819 68LEU O 1055 2.744 2.660 10.147 0.0284 0.2992 0.3977 69CYS N 1056 2.962 2.716 10.121 0.5736 0.7492 -0.2173 69CYS HN 1057 3.040 2.771 10.150 -0.6506 2.6805 -0.3815 69CYS CA 1058 2.973 2.662 9.986 -0.3927 0.4352 0.2604 69CYS HA 1059 2.879 2.625 9.948 -1.2737 0.1395 2.5376 69CYS CB 1060 3.029 2.777 9.906 -0.5513 -0.0097 0.0439 69CYS HB1 1061 2.955 2.860 9.916 1.6832 2.2057 -0.9125 69CYS HB2 1062 3.120 2.821 9.951 -1.2941 -0.2247 1.8106 69CYS SG 1063 3.042 2.762 9.725 0.2787 -0.0059 0.1211 69CYS C 1064 3.072 2.553 9.979 -0.4979 -0.0734 0.3382 69CYS O 1065 3.075 2.470 9.884 0.6407 -0.1329 -0.0358 70ASN N 1066 3.174 2.548 10.066 0.0954 -0.3414 -0.7912 70ASN HN 1067 3.186 2.622 10.131 0.0241 -1.7714 0.9087 70ASN CA 1068 3.284 2.449 10.069 0.1355 0.5124 -0.9516 70ASN HA 1069 3.300 2.433 9.964 -1.0173 1.0588 -1.2179 70ASN CB 1070 3.411 2.521 10.135 0.4902 0.6975 -0.1999 70ASN HB1 1071 3.501 2.459 10.114 1.1317 0.7134 2.2803 70ASN HB2 1072 3.425 2.621 10.089 0.1733 0.6806 -0.3363 70ASN CG 1073 3.413 2.542 10.288 0.0842 -0.1168 0.2830 70ASN OD1 1074 3.311 2.594 10.340 0.1284 0.0082 0.0315 70ASN ND2 1075 3.520 2.511 10.361 0.4080 0.3353 -0.5500 70ASN HD21 1076 3.598 2.459 10.326 0.0230 -0.4805 -0.2329 70ASN HD22 1077 3.513 2.505 10.461 1.6479 -0.7737 -0.4936 70ASN C 1078 3.236 2.317 10.141 0.0063 0.0191 -0.3042 70ASN O 1079 3.272 2.277 10.251 -0.0401 0.3285 -0.1839 71PHE N 1080 3.136 2.250 10.081 -0.3826 0.9077 0.2461 71PHE HN 1081 3.098 2.284 9.995 -0.6944 -0.2673 -0.0939 71PHE CA 1082 3.075 2.127 10.131 0.0237 -0.2504 -0.3242 71PHE HA 1083 3.136 2.092 10.212 0.4141 2.7396 0.8155 71PHE CB 1084 2.924 2.149 10.189 -0.6152 -0.6766 0.3826 71PHE HB1 1085 2.894 2.058 10.244 -0.4298 -1.1245 -0.2433 71PHE HB2 1086 2.937 2.224 10.270 -1.3041 -0.9711 0.7767 71PHE CG 1087 2.817 2.197 10.092 -0.4930 0.3080 -0.4475 71PHE CD1 1088 2.732 2.112 10.035 0.4066 0.3115 -0.2406 71PHE HD1 1089 2.729 2.010 10.070 0.0960 0.8293 1.3612 71PHE CE1 1090 2.632 2.159 9.946 -0.1706 0.2725 0.3712 71PHE HE1 1091 2.569 2.090 9.891 -2.7137 1.8824 1.1009 71PHE CZ 1092 2.619 2.298 9.918 1.1401 0.1007 -0.5869 71PHE HZ 1093 2.531 2.329 9.864 0.3605 0.5952 0.9146 71PHE CD2 1094 2.797 2.335 10.073 -0.0106 -0.6319 -0.1627 71PHE HD2 1095 2.865 2.408 10.114 -0.5185 -0.0882 -0.2932 71PHE CE2 1096 2.697 2.386 9.983 0.6607 0.4367 -0.2245 71PHE HE2 1097 2.669 2.490 9.967 -2.2054 -0.4173 -1.4485 71PHE C 1098 3.076 2.016 10.031 -0.2666 0.8436 0.1388 71PHE O 1099 3.117 2.021 9.918 -0.1319 0.9631 -0.4286 72ASN N 1100 3.058 1.892 10.086 0.6715 -0.5304 0.3884 72ASN HN 1101 3.038 1.875 10.182 -1.0621 -1.4503 -0.0888 72ASN CA 1102 3.071 1.769 10.019 0.2103 0.0533 -1.5291 72ASN HA 1103 3.178 1.760 10.004 0.5613 0.5999 0.3285 72ASN CB 1104 3.038 1.668 10.126 -0.4238 0.7851 0.7168 72ASN HB1 1105 3.109 1.688 10.209 -0.8129 -0.3604 1.3520 72ASN HB2 1106 2.935 1.683 10.164 -2.0460 -1.1289 -2.4306 72ASN CG 1107 3.062 1.519 10.086 0.3950 -0.2785 0.1813 72ASN OD1 1108 3.156 1.486 10.014 -0.1441 -0.0084 0.5535 72ASN ND2 1109 2.968 1.434 10.133 -0.0231 -0.0538 0.0467 72ASN HD21 1110 2.966 1.349 10.080 -3.4935 -0.2802 0.3347 72ASN HD22 1111 2.886 1.458 10.184 -0.1275 -0.1668 -0.0650 72ASN C 1112 2.995 1.738 9.892 -0.2696 0.5775 0.0398 72ASN O 1113 3.046 1.668 9.802 -0.3193 0.0321 -0.4023 73GLU N 1114 2.871 1.793 9.871 0.5383 0.1036 -0.3337 73GLU HN 1115 2.826 1.816 9.957 1.9993 0.9989 0.2111 73GLU CA 1116 2.804 1.780 9.740 -0.2991 0.1042 -0.2292 73GLU HA 1117 2.798 1.682 9.696 -2.2422 0.4816 -0.9348 73GLU CB 1118 2.653 1.818 9.756 -0.3504 -0.2166 -0.0395 73GLU HB1 1119 2.650 1.916 9.807 0.2779 -1.2558 2.1023 73GLU HB2 1120 2.601 1.746 9.822 -0.7172 -0.0356 -0.1264 73GLU CG 1121 2.568 1.829 9.622 0.3902 0.2059 0.5100 73GLU HG1 1122 2.616 1.906 9.558 -2.9014 -0.7644 -3.5271 73GLU HG2 1123 2.580 1.731 9.573 3.0339 0.6047 0.2371 73GLU CD 1124 2.420 1.869 9.644 -0.2101 0.6245 -0.5029 73GLU OE1 1125 2.363 1.932 9.548 0.0595 0.2067 -0.2109 73GLU OE2 1126 2.360 1.847 9.753 0.3559 0.4842 0.2316 73GLU C 1127 2.875 1.858 9.630 -0.4344 -0.3220 -0.3630 73GLU O 1128 2.904 1.822 9.520 -0.6197 -0.0361 -0.2279 74GLN N 1129 2.919 1.983 9.659 -0.1477 -0.2311 0.1803 74GLN HN 1130 2.900 2.020 9.750 -2.4644 3.1780 -1.4673 74GLN CA 1131 2.993 2.072 9.574 0.2510 -0.5520 -0.5501 74GLN HA 1132 2.931 2.089 9.487 1.7046 -0.9977 -1.7211 74GLN CB 1133 3.023 2.216 9.633 0.1990 0.5928 0.6243 74GLN HB1 1134 3.085 2.190 9.721 1.4227 -3.8990 -1.2391 74GLN HB2 1135 3.086 2.270 9.559 0.0972 1.0935 0.9058 74GLN CG 1136 2.894 2.290 9.663 -0.2789 -1.0299 -0.3312 74GLN HG1 1137 2.807 2.240 9.711 -1.2172 1.9791 1.4272 74GLN HG2 1138 2.910 2.376 9.733 1.6918 -3.0175 1.8361 74GLN CD 1139 2.831 2.351 9.541 0.0267 0.3783 0.1339 74GLN OE1 1140 2.720 2.303 9.517 0.1359 0.3838 0.1755 74GLN NE2 1141 2.893 2.449 9.473 -0.4062 0.5355 0.4503 74GLN HE21 1142 2.984 2.482 9.495 -0.4926 0.3682 1.0687 74GLN HE22 1143 2.851 2.483 9.388 0.4222 -4.2890 -2.2635 74GLN C 1144 3.124 2.025 9.514 -0.1972 -0.0523 -0.2519 74GLN O 1145 3.151 2.047 9.394 -0.7798 -0.4680 -0.3295 75LEU N 1146 3.199 1.936 9.585 0.1793 -0.2529 -0.3049 75LEU HN 1147 3.171 1.917 9.679 -0.8522 -1.7731 -0.8748 75LEU CA 1148 3.323 1.863 9.540 -0.4191 0.4814 0.6576 75LEU HA 1149 3.388 1.938 9.497 -1.1290 0.4261 -0.5823 75LEU CB 1150 3.400 1.795 9.656 -0.6955 0.0752 -0.6865 75LEU HB1 1151 3.434 1.879 9.720 1.1188 -0.3236 -1.0692 75LEU HB2 1152 3.339 1.724 9.716 -1.0592 1.6779 0.9227 75LEU CG 1153 3.543 1.725 9.633 -0.5223 -0.3133 -0.8011 75LEU HG 1154 3.518 1.626 9.589 0.9053 -2.0284 1.9419 75LEU CD1 1155 3.640 1.798 9.545 0.1893 -0.8706 0.1091 75LEU HD11 1156 3.742 1.756 9.533 1.7715 2.0878 1.9238 75LEU HD12 1157 3.605 1.815 9.441 1.6722 -0.6244 -0.3715 75LEU HD13 1158 3.661 1.899 9.587 -0.0162 -0.5925 -0.4479 75LEU CD2 1159 3.624 1.713 9.765 -0.0073 0.5157 -0.3152 75LEU HD21 1160 3.565 1.655 9.840 0.3680 0.5378 -0.0039 75LEU HD22 1161 3.711 1.646 9.751 0.9963 2.0499 -1.7009 75LEU HD23 1162 3.652 1.814 9.802 -1.1094 0.9511 -0.6329 75LEU C 1163 3.301 1.769 9.424 -0.1606 -0.2978 -0.0503 75LEU O 1164 3.384 1.762 9.326 -0.2880 -0.4559 0.1318 76GLU N 1165 3.179 1.700 9.426 -1.2775 0.7019 -0.7505 76GLU HN 1166 3.109 1.714 9.496 -1.5685 0.0203 -0.8956 76GLU CA 1167 3.140 1.586 9.338 0.3950 -0.1172 -0.4802 76GLU HA 1168 3.232 1.544 9.299 0.1739 -1.0663 -0.0067 76GLU CB 1169 3.068 1.469 9.413 -0.0560 -0.9488 0.6144 76GLU HB1 1170 3.047 1.387 9.341 -0.6191 0.0173 -0.3507 76GLU HB2 1171 2.972 1.503 9.456 0.4432 -1.5743 2.3188 76GLU CG 1172 3.149 1.413 9.528 0.2630 -0.5399 -0.7960 76GLU HG1 1173 3.168 1.503 9.592 1.9502 -1.9438 0.8046 76GLU HG2 1174 3.098 1.334 9.587 0.6341 -0.6185 -0.5784 76GLU CD 1175 3.282 1.352 9.495 0.2815 -0.5522 0.2927 76GLU OE1 1176 3.282 1.254 9.415 0.2480 -0.0609 -0.1531 76GLU OE2 1177 3.385 1.407 9.532 0.6239 -0.1475 0.0945 76GLU C 1178 3.053 1.640 9.236 -0.0790 -0.2128 0.3812 76GLU O 1179 3.021 1.568 9.136 0.8024 -0.7389 -0.5897 77ASN N 1180 3.009 1.768 9.241 -0.9301 -0.2901 0.1533 77ASN HN 1181 3.049 1.827 9.311 1.5573 -0.1887 -1.2572 77ASN CA 1182 2.932 1.830 9.137 0.4933 0.5068 -0.0945 77ASN HA 1183 2.896 1.756 9.067 -3.0343 1.7857 0.1788 77ASN CB 1184 2.808 1.892 9.185 -0.1046 0.3423 0.0963 77ASN HB1 1185 2.837 1.953 9.273 0.1916 1.7223 -0.9091 77ASN HB2 1186 2.756 1.955 9.108 -0.1238 1.2813 0.8583 77ASN CG 1187 2.705 1.786 9.239 -0.2245 -0.4805 0.4419 77ASN OD1 1188 2.717 1.664 9.236 -0.0944 -0.0568 0.3766 77ASN ND2 1189 2.605 1.841 9.299 -0.3331 -0.2907 -0.0595 77ASN HD21 1190 2.608 1.941 9.302 -0.0186 -0.2896 -0.4421 77ASN HD22 1191 2.530 1.780 9.325 -1.9669 1.0801 -1.2893 77ASN C 1192 3.022 1.919 9.042 0.5971 0.2326 0.3217 77ASN O 1193 3.049 1.882 8.928 0.4799 0.6552 0.6125 1BGLCN C1 1194 3.253 3.705 11.113 -0.9589 0.1747 -0.6179 1BGLCN H1 1195 3.233 3.713 11.004 1.1117 1.5763 -0.9537 1BGLCN C5 1196 3.417 3.849 11.040 0.1124 -0.2438 -0.1129 1BGLCN H5 1197 3.386 3.827 10.936 0.5426 -0.8459 -0.1203 1BGLCN O5 1198 3.392 3.746 11.127 -0.2082 0.2032 0.1137 1BGLCN C2 1199 3.183 3.817 11.183 0.1677 -0.1564 -0.8178 1BGLCN H2 1200 3.238 3.842 11.276 -2.0852 1.1896 0.2121 1BGLCN N 1201 3.041 3.786 11.211 -0.1687 0.1992 0.0075 1BGLCN HN 1202 2.999 3.737 11.136 0.2487 1.1109 -0.8375 1BGLCN C 1203 2.969 3.810 11.312 0.9681 -0.7847 0.0006 1BGLCN O 1204 3.008 3.873 11.414 0.2246 -0.4811 -0.4429 1BGLCN CT 1205 2.823 3.759 11.311 0.4855 0.2001 -0.7177 1BGLCN HT1 1206 2.822 3.669 11.245 -1.4126 -0.7433 0.4903 1BGLCN HT2 1207 2.752 3.839 11.280 1.0277 -0.2064 -3.2233 1BGLCN HT3 1208 2.806 3.709 11.408 -0.6181 -0.8602 -1.4191 1BGLCN C3 1209 3.195 3.939 11.092 -0.8545 0.1216 -0.1515 1BGLCN H3 1210 3.149 3.914 10.994 3.2602 -0.9344 -2.0443 1BGLCN O3 1211 3.121 4.051 11.140 -0.9103 -0.4546 0.9781 1BGLCN HO3 1212 3.155 4.069 11.228 1.4907 -0.9713 0.2271 1BGLCN C4 1213 3.345 3.981 11.079 -0.0198 0.4355 0.0241 1BGLCN H4 1214 3.384 4.030 11.171 -1.4059 1.4838 0.0840 1BGLCN O4 1215 3.355 4.071 10.967 0.2923 0.2964 -0.1220 1BGLCN C6 1216 3.560 3.852 11.037 0.1116 0.1620 0.2481 1BGLCN H61 1217 3.608 3.754 11.020 -2.7817 -1.6714 1.8147 1BGLCN H62 1218 3.595 3.933 10.970 1.3774 0.5264 1.2970 1BGLCN O6 1219 3.583 3.911 11.164 0.6058 0.0746 -0.8070 2BGLCN C1 1220 3.351 4.213 10.994 0.2763 0.3673 0.0958 2BGLCN H1 1221 3.386 4.225 11.099 2.3225 -3.2556 0.0028 2BGLCN C5 1222 3.226 4.394 11.014 0.2653 0.6357 -0.3387 2BGLCN H5 1223 3.270 4.408 11.115 -1.2293 0.6685 0.3291 2BGLCN O5 1224 3.224 4.258 10.968 0.1067 -0.4004 0.1568 2BGLCN C2 1225 3.447 4.278 10.895 -0.1817 0.4095 -0.9628 2BGLCN H2 1226 3.406 4.270 10.793 -1.6355 2.4197 -0.6064 2BGLCN N 1227 3.580 4.215 10.896 -0.1521 -0.1353 -0.4401 2BGLCN HN 1228 3.599 4.172 10.985 -2.8471 1.7778 1.2117 2BGLCN C 1229 3.665 4.197 10.793 0.0642 0.2327 0.0645 2BGLCN O 1230 3.642 4.238 10.675 -0.2054 0.2720 0.0666 2BGLCN CT 1231 3.789 4.114 10.826 -0.0605 -0.3408 0.4552 2BGLCN HT1 1232 3.794 4.093 10.935 0.8994 -1.9619 0.1343 2BGLCN HT2 1233 3.877 4.174 10.796 -1.3368 1.2134 -0.2726 2BGLCN HT3 1234 3.797 4.016 10.775 1.6721 -0.1948 0.3964 2BGLCN C3 1235 3.453 4.429 10.929 0.6026 -0.5185 0.3044 2BGLCN H3 1236 3.490 4.435 11.034 -2.9896 1.4944 1.6165 2BGLCN O3 1237 3.543 4.498 10.851 -0.1812 -0.3472 -0.2074 2BGLCN HO3 1238 3.624 4.461 10.888 -1.9642 -3.7504 0.7710 2BGLCN C4 1239 3.314 4.480 10.919 0.0507 0.3481 -0.0097 2BGLCN H4 1240 3.274 4.476 10.815 -2.5038 -1.4893 0.9229 2BGLCN O4 1241 3.309 4.614 10.966 0.0720 0.6838 -0.1631 2BGLCN HO4 1242 3.334 4.661 10.887 -0.0659 -0.5413 -0.9665 2BGLCN C6 1243 3.080 4.432 11.015 -0.1245 0.2459 0.4943 2BGLCN H61 1244 3.079 4.542 11.035 -0.6039 0.3874 -0.2739 2BGLCN H62 1245 3.037 4.415 10.914 0.8688 0.2172 0.0656 2BGLCN O6 1246 3.013 4.364 11.120 0.0226 0.2590 0.0286 2BGLCN HO6 1247 3.008 4.272 11.095 2.6216 -0.2132 0.8535 3AFUC C1 1248 3.713 3.954 11.190 0.0496 0.2811 0.5036 3AFUC H1 1249 3.764 3.989 11.098 0.2708 -1.9768 -0.2868 3AFUC C5 1250 3.720 3.819 11.382 -0.4409 -0.5792 -0.1050 3AFUC H5 1251 3.611 3.804 11.370 -0.8978 1.4119 1.1237 3AFUC O5 1252 3.783 3.853 11.261 -0.0591 0.4144 1.2646 3AFUC C2 1253 3.700 4.091 11.277 -0.5163 -0.4438 0.4121 3AFUC H2 1254 3.800 4.127 11.306 0.1497 -2.0683 0.2220 3AFUC O2 1255 3.628 4.196 11.208 -0.0721 0.6699 0.1224 3AFUC HO2 1256 3.623 4.269 11.271 2.1155 2.6596 -1.7952 3AFUC C3 1257 3.642 4.053 11.414 -0.3241 -1.0902 0.3084 3AFUC H3 1258 3.540 4.010 11.398 -2.1064 2.3326 1.5201 3AFUC O3 1259 3.626 4.166 11.509 -0.0147 0.3192 -0.3272 3AFUC HO3 1260 3.712 4.207 11.518 0.3563 0.2203 -2.8450 3AFUC C4 1261 3.728 3.938 11.482 -0.4737 -0.0402 -0.0903 3AFUC H4 1262 3.673 3.915 11.576 -0.3317 -0.8239 -0.1920 3AFUC O4 1263 3.861 3.988 11.509 -0.2650 -0.0450 -0.4782 3AFUC HO4 1264 3.854 4.028 11.596 1.0447 -0.8160 0.0105 3AFUC C6 1265 3.799 3.692 11.432 -0.2576 0.4762 0.2057 3AFUC H61 1266 3.906 3.716 11.447 0.0018 -0.4792 -0.0528 3AFUC H62 1267 3.797 3.612 11.355 -1.5379 -0.2204 0.9111 3AFUC H63 1268 3.755 3.655 11.527 2.0377 1.7333 1.8515 1DSPA P 1269 2.681 2.373 8.203 0.0658 -0.0701 -0.4037 1DSPA O13 1270 2.779 2.487 8.213 -0.0441 0.5027 0.1804 1DSPA O14 1271 2.537 2.408 8.196 -0.0303 -0.3770 0.3552 1DSPA O12 1272 2.696 2.280 8.340 0.3059 -0.2101 -0.4383 1DSPA C12 1273 2.795 2.102 8.428 0.0673 -0.0628 0.1012 1DSPA H2 1274 2.779 2.063 8.325 -2.3832 1.2443 -0.0865 1DSPA O2 1275 2.678 2.056 8.503 0.0701 0.3061 -0.0466 1DSPA HO2 1276 2.622 1.998 8.450 -0.8785 -1.6844 2.8935 1DSPA C13 1277 2.914 2.045 8.500 0.9272 0.5058 -0.0115 1DSPA H3 1278 3.002 2.077 8.441 0.7178 -2.1684 -1.9913 1DSPA OI3 1279 2.911 1.903 8.498 0.4619 0.0807 1.8093 1DSPA HOI3 1280 2.839 1.875 8.555 0.1158 -2.0500 0.4631 1DSPA C14 1281 2.931 2.100 8.638 -0.3271 0.8183 -0.5444 1DSPA H4 1282 2.849 2.053 8.697 0.8988 -2.3737 -1.2157 1DSPA O4 1283 3.059 2.059 8.698 -0.2774 -0.1014 -0.9362 1DSPA HO4 1284 3.049 2.003 8.776 1.4131 0.8144 -0.0065 1DSPA C15 1285 2.903 2.254 8.658 -0.3814 -0.9249 -0.0397 1DSPA H5 1286 3.004 2.299 8.645 0.3195 -1.8582 1.8147 1DSPA O5 1287 2.865 2.281 8.798 0.3775 0.6735 0.1365 1DSPA HO5 1288 2.922 2.341 8.846 0.1620 1.2091 -0.2681 1DSPA C16 1289 2.806 2.317 8.554 -0.5972 -0.3140 0.3076 1DSPA H6 1290 2.706 2.294 8.596 -1.1371 0.7755 -0.3560 1DSPA O6 1291 2.829 2.459 8.543 -0.0231 0.1553 -0.0947 1DSPA C11 1292 2.806 2.253 8.416 0.1933 -0.1370 0.4784 1DSPA H1 1293 2.903 2.280 8.369 0.3950 -0.9177 0.4330 1DSPA O11 1294 2.723 2.286 8.082 0.3285 -0.1581 -0.6435 1DSPA C1 1295 2.651 2.179 8.029 -0.2836 -0.0147 0.3663 1DSPA HA 1296 2.543 2.179 8.055 -0.0421 -1.9805 1.6353 1DSPA HB 1297 2.688 2.081 8.067 -0.2880 0.5543 1.9464 1DSPA C2 1298 2.666 2.185 7.873 -0.2384 0.8031 0.0085 1DSPA HS 1299 2.773 2.172 7.848 -0.7411 -1.3463 -1.3066 1DSPA O21 1300 2.594 2.302 7.830 -0.0515 -0.4673 0.5200 1DSPA C21 1301 2.679 2.393 7.785 0.0156 0.5892 -0.4083 1DSPA O22 1302 2.801 2.386 7.770 0.1684 0.2624 -0.1795 1DSPA C22 1303 2.602 2.520 7.768 0.0945 -0.1139 0.3264 1DSPA H2R 1304 2.521 2.524 7.844 -0.0870 0.7287 0.1060 1DSPA H2S 1305 2.550 2.516 7.670 1.4895 1.2265 -0.5316 1DSPA C3 1306 2.604 2.060 7.798 -0.1305 0.0593 -0.4719 1DSPA HX 1307 2.501 2.038 7.834 -1.4799 3.2472 -1.9747 1DSPA HY 1308 2.659 1.969 7.831 0.7956 0.0395 -2.0025 1DSPA O31 1309 2.617 2.076 7.657 -0.4804 -0.7661 -0.5971 1DSPA C31 1310 2.715 2.010 7.598 0.3956 -0.1405 -0.6137 1DSPA O32 1311 2.762 1.908 7.636 -0.2707 0.2337 0.5130 1DSPA C32 1312 2.755 2.082 7.472 0.2053 -0.0088 0.2914 1DSPA H2X 1313 2.677 2.050 7.400 1.0297 -0.0323 -0.5996 1DSPA H2Y 1314 2.852 2.040 7.437 0.5121 1.3423 -0.5511 1DSPA C23 1315 2.694 2.643 7.751 -0.1798 -0.2827 0.7328 1DSPA H3R 1316 2.644 2.724 7.694 -1.9900 -1.3159 0.7916 1DSPA H3S 1317 2.793 2.613 7.709 -0.4202 -0.2493 0.1428 1DSPA C24 1318 2.718 2.704 7.899 -0.5232 0.6296 0.6803 1DSPA H4R 1319 2.756 2.617 7.957 -0.5176 0.8798 1.0534 1DSPA H4S 1320 2.620 2.737 7.939 -2.0613 -2.1296 -0.5319 1DSPA C25 1321 2.819 2.811 7.898 -0.4714 0.3564 -0.0987 1DSPA H5R 1322 2.911 2.789 7.841 -0.9013 1.9340 -1.5027 1DSPA H5S 1323 2.862 2.846 7.994 0.5755 0.1447 -0.4824 1DSPA C26 1324 2.757 2.950 7.863 -0.2549 0.3919 0.1163 1DSPA H6R 1325 2.665 2.962 7.924 -0.7651 -1.3168 -0.2643 1DSPA H6S 1326 2.739 2.943 7.753 0.8811 -0.5877 -0.0275 1DSPA C27 1327 2.854 3.067 7.896 -0.2110 0.2187 0.0369 1DSPA H7R 1328 2.953 3.038 7.855 -0.9280 -2.0787 -0.2633 1DSPA H7S 1329 2.859 3.083 8.006 -1.8482 0.5636 0.0948 1DSPA C28 1330 2.807 3.204 7.844 0.0935 -0.2531 0.6756 1DSPA H8R 1331 2.864 3.283 7.898 -0.6733 2.5330 -2.2413 1DSPA H8S 1332 2.699 3.217 7.868 -0.6574 -4.2013 0.1450 1DSPA C29 1333 2.817 3.236 7.691 0.0726 -0.1361 0.0335 1DSPA H9R 1334 2.781 3.145 7.638 0.4886 0.0123 -0.5060 1DSPA H9S 1335 2.924 3.252 7.666 0.2245 -2.4882 -1.1153 1DSPA C210 1336 2.736 3.360 7.647 0.1472 -0.1219 0.3965 1DSPA H10R 1337 2.773 3.442 7.711 0.1632 -0.0334 0.2739 1DSPA H10S 1338 2.626 3.358 7.662 -0.1027 1.5899 -0.9247 1DSPA C211 1339 2.760 3.401 7.504 0.3233 0.0618 0.2996 1DSPA H11R 1340 2.735 3.313 7.441 4.0373 0.9127 -2.7806 1DSPA H11S 1341 2.863 3.414 7.465 0.5502 -0.7020 0.6482 1DSPA C212 1342 2.676 3.523 7.458 0.0680 0.2457 0.5721 1DSPA H12R 1343 2.738 3.605 7.501 0.8850 -0.1366 0.1413 1DSPA H12S 1344 2.578 3.517 7.510 0.3923 3.4993 1.7510 1DSPA C213 1345 2.667 3.548 7.306 -0.2134 -0.0651 0.2366 1DSPA H13R 1346 2.623 3.459 7.257 0.3256 -0.4405 0.4300 1DSPA H13S 1347 2.768 3.551 7.262 -0.4534 -0.3856 -0.3402 1DSPA C214 1348 2.584 3.668 7.265 0.7268 0.7315 -0.4297 1DSPA H14R 1349 2.624 3.764 7.304 1.8636 0.4568 -0.8557 1DSPA H14S 1350 2.493 3.653 7.327 0.5867 -0.6041 -0.9343 1DSPA C215 1351 2.548 3.693 7.114 -0.0340 -0.2133 -0.1784 1DSPA H15R 1352 2.489 3.606 7.076 -1.4726 0.6395 0.0221 1DSPA H15S 1353 2.643 3.691 7.056 -0.1994 0.2552 -0.4676 1DSPA C216 1354 2.455 3.810 7.095 -1.0914 0.3745 -0.2616 1DSPA H16R 1355 2.523 3.898 7.087 -1.0044 0.1489 -2.7745 1DSPA H16S 1356 2.389 3.816 7.185 -0.8679 1.4951 -0.1512 1DSPA C217 1357 2.374 3.803 6.964 0.3658 0.5115 0.3990 1DSPA H17R 1358 2.283 3.739 6.969 -0.2897 1.5270 3.4855 1DSPA H17S 1359 2.442 3.766 6.883 -1.0775 -0.6478 -0.3355 1DSPA C218 1360 2.317 3.944 6.922 -0.4561 0.2228 0.5844 1DSPA H18R 1361 2.254 3.988 7.002 1.4673 0.1541 2.2331 1DSPA H18S 1362 2.266 3.934 6.824 2.1702 1.9778 -1.0976 1DSPA H18T 1363 2.406 4.005 6.896 -1.6225 2.4327 1.4645 1DSPA C33 1364 2.772 2.226 7.489 0.2008 -0.1875 -0.1662 1DSPA H3X 1365 2.852 2.247 7.563 -0.1694 1.0329 -0.0946 1DSPA H3Y 1366 2.675 2.270 7.519 0.6022 0.5402 0.1059 1DSPA C34 1367 2.818 2.285 7.352 -0.0654 -0.0743 -0.1994 1DSPA H4X 1368 2.745 2.264 7.271 1.5673 -1.9294 -1.2880 1DSPA H4Y 1369 2.910 2.232 7.318 0.1833 0.4017 -0.2711 1DSPA C35 1370 2.838 2.436 7.361 -0.2231 0.0403 -0.3503 1DSPA H5X 1371 2.761 2.473 7.432 -1.5448 -0.8178 -1.2869 1DSPA H5Y 1372 2.826 2.494 7.267 -1.6619 -0.7742 -0.6974 1DSPA C36 1373 2.982 2.466 7.402 0.1047 -0.4617 0.2901 1DSPA H6X 1374 3.045 2.475 7.311 0.6885 2.4331 0.8919 1DSPA H6Y 1375 3.033 2.394 7.470 3.6575 0.6811 -0.9036 1DSPA C37 1376 2.996 2.609 7.462 0.2783 0.5239 -0.2204 1DSPA H7X 1377 2.932 2.618 7.552 0.1860 1.0817 -0.3386 1DSPA H7Y 1378 2.962 2.688 7.392 1.0367 1.3497 0.3308 1DSPA C38 1379 3.136 2.644 7.493 0.9750 0.1772 -0.8209 1DSPA H8X 1380 3.186 2.573 7.563 -0.8691 0.1242 0.5370 1DSPA H8Y 1381 3.129 2.738 7.552 -2.4709 0.5023 -1.5478 1DSPA C39 1382 3.227 2.665 7.371 0.2069 0.8788 0.2335 1DSPA H9X 1383 3.192 2.754 7.314 -0.3756 0.8045 0.4774 1DSPA H9Y 1384 3.224 2.576 7.306 -0.4933 1.1577 -0.1216 1DSPA C310 1385 3.374 2.686 7.417 -0.3509 0.7517 0.6847 1DSPA H10X 1386 3.401 2.622 7.504 0.5843 0.8143 0.4460 1DSPA H10Y 1387 3.376 2.789 7.459 -1.6424 0.7776 0.7378 1DSPA C311 1388 3.474 2.677 7.310 -0.1809 0.3439 0.1689 1DSPA H11X 1389 3.446 2.740 7.223 -0.3643 -2.0514 -1.6452 1DSPA H11Y 1390 3.467 2.572 7.275 -3.1422 -0.0435 1.6333 1DSPA C312 1391 3.625 2.696 7.347 0.4408 -0.4781 0.3256 1DSPA H12X 1392 3.655 2.633 7.434 0.2591 -2.1987 -0.8082 1DSPA H12Y 1393 3.641 2.804 7.363 0.1505 -0.1651 -1.3794 1DSPA C313 1394 3.706 2.658 7.225 0.1057 -0.0046 0.5261 1DSPA H13X 1395 3.680 2.720 7.137 -0.4377 -1.1011 -0.1088 1DSPA H13Y 1396 3.695 2.549 7.204 0.5604 -0.0362 0.4362 1DSPA C314 1397 3.860 2.667 7.264 0.1045 -0.4529 -0.4647 1DSPA H14X 1398 3.882 2.630 7.367 -3.2641 -0.7199 0.2949 1DSPA H14Y 1399 3.891 2.773 7.276 -0.6710 -0.2840 0.1850 1DSPA C315 1400 3.945 2.582 7.165 -0.6429 -0.0017 0.1304 1DSPA H15X 1401 3.926 2.605 7.057 0.0414 -2.8190 -0.6512 1DSPA H15Y 1402 3.911 2.478 7.183 -0.3376 -0.2889 -0.8799 1DSPA C316 1403 4.100 2.591 7.188 0.8625 -0.1097 -0.3838 1DSPA H16X 1404 4.113 2.564 7.295 -2.6045 1.7604 0.6589 1DSPA H16Y 1405 4.132 2.697 7.176 1.7745 -0.5461 -2.1483 1DSPA C317 1406 4.179 2.506 7.088 -0.1271 -0.1730 0.1865 1DSPA H17X 1407 4.147 2.540 6.987 0.7466 -2.1733 -0.8160 1DSPA H17Y 1408 4.160 2.397 7.090 1.8381 -0.6199 -1.7634 1DSPA C318 1409 4.323 2.529 7.125 0.5574 -0.3728 0.1308 1DSPA H18X 1410 4.397 2.453 7.091 0.6206 -0.6074 0.7757 1DSPA H18Y 1411 4.335 2.536 7.235 -2.8410 0.5922 0.5656 1DSPA H18Z 1412 4.351 2.627 7.081 3.5028 -2.0215 -2.0887 2AGLCN C1 1413 2.715 2.540 8.533 0.9090 -0.1108 -0.9013 2AGLCN H1 1414 2.643 2.508 8.454 -1.3271 1.8016 0.2442 2AGLCN C5 1415 2.714 2.589 8.757 0.9099 0.1559 -0.9821 2AGLCN H5 1416 2.791 2.510 8.773 -0.2059 -0.8854 -0.5682 2AGLCN O5 1417 2.635 2.546 8.650 -0.4543 -0.0343 -0.1908 2AGLCN C2 1418 2.775 2.674 8.497 0.2233 -0.2387 0.0336 2AGLCN H2 1419 2.685 2.738 8.491 -0.0361 -0.6377 -0.3962 2AGLCN N 1420 2.843 2.685 8.369 0.1289 -1.0089 0.2937 2AGLCN HN1 1421 2.944 2.689 8.393 0.6087 2.5178 -1.5585 2AGLCN HN2 1422 2.834 2.783 8.333 0.8629 -0.5939 1.2017 2AGLCN HN3 1423 2.833 2.609 8.298 1.8457 0.1700 -1.3304 2AGLCN C3 1424 2.865 2.726 8.616 0.0265 -0.0130 0.0680 2AGLCN H3 1425 2.947 2.653 8.630 0.7941 0.6441 -0.9127 2AGLCN O3 1426 2.923 2.856 8.585 -0.2508 0.0051 -0.6726 2AGLCN HO3 1427 3.015 2.856 8.611 -0.7016 0.2504 1.0113 2AGLCN C4 1428 2.771 2.728 8.733 0.9768 -0.4477 0.0077 2AGLCN H4 1429 2.686 2.798 8.718 1.8382 0.2289 -2.0316 2AGLCN O4 1430 2.850 2.769 8.845 -0.0934 0.3512 -0.2571 2AGLCN C6 1431 2.624 2.583 8.881 -0.1422 0.3849 -0.0700 2AGLCN H61 1432 2.689 2.603 8.970 2.1012 0.9616 -1.7463 2AGLCN H62 1433 2.579 2.483 8.895 -1.4420 1.3809 4.5876 2AGLCN O6 1434 2.524 2.677 8.888 -0.0353 -0.3629 -0.2962 2AGLCN HO6 1435 2.473 2.654 8.809 1.3811 0.5674 -1.5427 3AMAN C1 1436 2.838 2.898 8.896 -0.7074 0.2357 -0.0188 3AMAN H1 1437 2.783 2.965 8.827 -1.4996 -0.5718 -0.1885 3AMAN C5 1438 2.828 2.836 9.135 -0.1235 0.4250 -0.2539 3AMAN H5 1439 2.833 2.728 9.110 -1.9188 0.2706 -0.0958 3AMAN O5 1440 2.770 2.903 9.021 -0.9602 0.3273 -0.6624 3AMAN C2 1441 2.980 2.956 8.917 0.5025 -0.6611 -0.3275 3AMAN H2 1442 3.035 2.929 8.824 2.0658 -0.3031 0.4685 3AMAN O2 1443 2.969 3.097 8.943 -0.5972 -0.1233 -0.3253 3AMAN O2A 1444 3.020 3.353 8.940 0.4749 0.0906 -0.0332 3AMAN O2C 1445 3.203 3.189 9.016 -0.0032 -0.0634 1.1597 3AMAN N2 1446 3.269 3.253 8.508 0.5604 0.5016 0.3088 3AMAN HN21 1447 3.283 3.356 8.512 0.2031 0.5420 0.5782 3AMAN HN22 1448 3.315 3.220 8.421 0.7727 -0.4818 0.7782 3AMAN HN23 1449 3.331 3.212 8.581 0.5116 -1.9183 -0.8790 3AMAN C25 1450 3.131 3.203 8.526 0.7944 0.7139 -0.3823 3AMAN H25A 1451 3.132 3.093 8.531 0.6593 0.7243 -0.1042 3AMAN H25B 1452 3.068 3.241 8.445 -1.5158 1.4207 1.6254 3AMAN C24 1453 3.071 3.255 8.662 0.0872 0.6374 -0.3910 3AMAN H24A 1454 2.964 3.227 8.648 0.6884 -2.8471 0.9938 3AMAN H24B 1455 3.078 3.365 8.672 2.6674 0.3983 1.2222 3AMAN O2B 1456 3.138 3.189 8.773 0.3351 -0.5244 0.0402 3AMAN P2A 1457 3.085 3.214 8.926 0.4081 0.2212 -0.1421 3AMAN C3 1458 3.047 2.872 9.028 -0.0797 0.3300 0.2450 3AMAN H3 1459 3.055 2.765 9.000 0.2446 0.1359 1.0377 3AMAN O3 1460 3.185 2.917 9.048 -0.0195 0.0992 0.2418 3AMAN HO3 1461 3.193 3.010 9.068 0.6381 0.1646 -0.2725 3AMAN C4 1462 2.968 2.881 9.161 0.4284 -0.4149 0.4940 3AMAN H4 1463 2.978 2.990 9.181 -0.6540 -0.1473 -0.2982 3AMAN O4 1464 3.020 2.802 9.269 -0.0831 -0.2217 0.5744 3AMAN HO4 1465 3.042 2.713 9.240 -0.5870 0.2220 -1.3016 3AMAN C6 1466 2.734 2.834 9.258 0.2816 0.4451 0.1851 3AMAN H61 1467 2.739 2.937 9.300 1.4297 0.2924 0.4395 3AMAN H62 1468 2.790 2.770 9.329 0.5710 1.2649 0.7067 3AMAN O6 1469 2.605 2.795 9.234 0.3845 -0.3955 0.7308 4AMAN C1 1470 2.593 2.657 9.250 0.3198 -0.4105 -0.5125 4AMAN H1 1471 2.669 2.598 9.195 0.6610 -0.4502 -0.0091 4AMAN C5 1472 2.546 2.700 9.480 -0.2723 0.6132 0.4957 4AMAN H5 1473 2.578 2.806 9.480 0.5247 0.5237 -3.4376 4AMAN O5 1474 2.621 2.619 9.386 0.3078 -0.2500 -0.2983 4AMAN C2 1475 2.450 2.617 9.215 0.3645 0.3191 0.7727 4AMAN H2 1476 2.445 2.657 9.112 1.8296 2.4791 1.4610 4AMAN O2 1477 2.428 2.474 9.227 -0.4385 -0.6787 -0.1652 4AMAN C3 1478 2.358 2.698 9.307 0.2917 0.8628 0.1279 4AMAN H3 1479 2.383 2.805 9.294 1.9865 0.3330 -1.4579 4AMAN O3 1480 2.220 2.672 9.282 0.1016 -0.5795 -0.1502 4AMAN HO3 1481 2.216 2.577 9.291 0.6482 -0.6944 -1.0451 4AMAN C4 1482 2.397 2.672 9.452 -0.0245 0.1738 0.4952 4AMAN H4 1483 2.371 2.565 9.467 -0.8652 -0.4455 -4.0894 4AMAN O4 1484 2.328 2.765 9.538 1.1383 -0.0794 -0.1181 4AMAN HO4 1485 2.374 2.799 9.615 1.0921 0.1737 -0.2016 4AMAN C6 1486 2.586 2.647 9.627 0.6556 -0.3268 -0.5612 4AMAN H61 1487 2.537 2.711 9.703 0.5497 -0.7462 -0.2755 4AMAN H62 1488 2.694 2.654 9.652 0.4352 -0.0301 0.3214 4AMAN O6 1489 2.547 2.507 9.640 -0.0085 -1.0840 -0.1185 4AMAN HO6 1490 2.601 2.454 9.581 1.9030 0.0556 0.5249 5AMAN C1 1491 2.440 2.395 9.113 -0.2916 0.0698 0.4065 5AMAN H1 1492 2.394 2.444 9.024 1.4899 1.7848 0.3435 5AMAN C5 1493 2.651 2.303 9.186 -0.3069 0.2026 0.0833 5AMAN H5 1494 2.647 2.363 9.280 1.5627 -0.9715 0.9975 5AMAN O5 1495 2.583 2.373 9.082 0.4764 -0.3761 -0.4808 5AMAN C2 1496 2.377 2.261 9.141 -0.3381 -0.1760 0.6774 5AMAN H2 1497 2.272 2.285 9.171 -0.0685 1.4008 0.4838 5AMAN O2 1498 2.364 2.182 9.025 -0.2802 0.0706 0.0717 5AMAN HO2 1499 2.445 2.198 8.975 -0.5233 -0.7696 -0.6241 5AMAN C3 1500 2.444 2.195 9.260 -0.3525 0.3862 1.2657 5AMAN H3 1501 2.444 2.251 9.356 1.8003 0.0553 1.5106 5AMAN O3 1502 2.382 2.070 9.278 -0.1212 0.2366 0.1900 5AMAN HO3 1503 2.370 2.066 9.373 0.3779 -1.2016 0.2133 5AMAN C4 1504 2.588 2.170 9.228 0.1462 -0.5240 0.2210 5AMAN H4 1505 2.593 2.105 9.138 1.0562 -2.9118 1.8732 5AMAN O4 1506 2.654 2.106 9.335 -0.2645 0.0988 -0.3080 5AMAN HO4 1507 2.689 2.173 9.394 1.3215 -1.6689 0.8751 5AMAN C6 1508 2.801 2.295 9.145 -0.1863 -0.1982 0.0686 5AMAN H61 1509 2.809 2.245 9.046 -0.0611 -1.8266 0.8661 5AMAN H62 1510 2.848 2.228 9.221 0.8213 0.0705 -0.2924 5AMAN O6 1511 2.857 2.426 9.148 -0.3818 -0.3064 0.5221 5AMAN O6A 1512 3.031 2.438 8.943 -0.0652 0.4007 -0.3429 5AMAN O6C 1513 3.081 2.559 9.178 -0.3404 -0.3167 -0.3546 5AMAN N6 1514 3.095 2.016 9.101 0.1702 -0.0856 -0.3527 5AMAN HN63 1515 3.066 2.049 9.191 -2.2237 0.0409 -1.0880 5AMAN C65 1516 3.169 2.112 9.018 0.8447 -0.6632 0.5697 5AMAN H65A 1517 3.113 2.149 8.929 0.7767 0.2840 0.9954 5AMAN H65B 1518 3.261 2.067 8.974 -0.8950 -1.6947 -2.2418 5AMAN C64 1519 3.202 2.244 9.094 -0.4132 -0.4280 -0.1607 5AMAN H64A 1520 3.255 2.305 9.017 -0.1985 -0.4177 -0.0031 5AMAN H64B 1521 3.271 2.218 9.177 -0.8779 1.2524 0.8126 5AMAN O6B 1522 3.089 2.299 9.155 0.0895 -0.0532 0.3060 5AMAN P6A 1523 3.016 2.442 9.096 0.2982 -0.2581 0.3497 78DOPC N 1524 7.818 2.313 8.550 0.0954 0.2694 -0.7729 78DOPC C12 1525 7.916 2.401 8.474 0.3230 0.7028 -0.5504 78DOPC H12A 1526 8.016 2.362 8.489 0.2796 0.4066 -0.9911 78DOPC H12B 1527 7.908 2.499 8.519 -3.1264 0.0841 0.4281 78DOPC C13 1528 7.859 2.282 8.691 -0.1130 -0.4725 -0.4636 78DOPC H13A 1529 7.888 2.371 8.744 2.1704 -0.7891 -1.0844 78DOPC H13B 1530 7.785 2.226 8.745 -0.3568 0.4785 0.2137 78DOPC H13C 1531 7.939 2.210 8.700 -0.0694 -0.5143 -1.1214 78DOPC C14 1532 7.803 2.183 8.480 -0.9691 -0.1156 -0.4123 78DOPC H14A 1533 7.890 2.123 8.457 -1.4143 -0.8353 -0.2842 78DOPC H14B 1534 7.739 2.112 8.532 -1.0312 -0.9379 -1.5673 78DOPC H14C 1535 7.755 2.199 8.385 -0.0745 2.4558 -0.4911 78DOPC C15 1536 7.680 2.377 8.571 -1.2189 -0.2058 -0.6240 78DOPC H15A 1537 7.616 2.316 8.633 -0.9009 -0.5331 -0.6137 78DOPC H15B 1538 7.643 2.382 8.469 0.3963 -0.8356 -1.2788 78DOPC H15C 1539 7.685 2.480 8.603 2.3323 -0.2383 -0.6894 78DOPC C11 1540 7.905 2.422 8.320 0.8026 0.3710 -0.2306 78DOPC H11A 1541 7.999 2.470 8.286 0.5337 1.1275 0.0843 78DOPC H11B 1542 7.900 2.316 8.287 -1.8361 0.7831 -1.4468 78DOPC P 1543 7.682 2.459 8.181 0.0082 -0.0388 0.3204 78DOPC O13 1544 7.607 2.587 8.156 -0.0722 -0.1344 -0.1414 78DOPC O14 1545 7.599 2.339 8.232 -0.0205 -0.8932 0.0845 78DOPC O12 1546 7.789 2.502 8.293 1.0955 0.5239 0.6521 78DOPC O11 1547 7.778 2.424 8.056 0.3117 0.0353 0.6529 78DOPC C1 1548 7.853 2.539 8.010 0.1467 0.3723 -0.1831 78DOPC HA 1549 7.922 2.569 8.091 -0.5452 -0.5345 0.7753 78DOPC HB 1550 7.785 2.621 7.978 -1.3369 -0.1786 1.3899 78DOPC C2 1551 7.944 2.484 7.889 0.3352 -0.7023 -0.2520 78DOPC HS 1552 8.020 2.561 7.864 -0.1332 -0.5893 -1.3530 78DOPC O21 1553 7.852 2.460 7.778 -0.7321 0.3721 0.0743 78DOPC C21 1554 7.820 2.566 7.707 -0.5465 -0.2402 -0.9514 78DOPC O22 1555 7.843 2.680 7.734 -0.2069 0.1232 -0.0571 78DOPC C22 1556 7.734 2.512 7.589 -0.4471 -0.1278 -0.7089 78DOPC H2R 1557 7.638 2.472 7.629 -0.0938 -0.3962 -0.1125 78DOPC H2S 1558 7.791 2.429 7.543 0.4333 -0.2190 0.5075 78DOPC C3 1559 8.025 2.362 7.930 -0.3195 -0.3536 -0.5705 78DOPC HX 1560 7.955 2.287 7.972 -2.5459 0.8899 -1.8546 78DOPC HY 1561 8.088 2.381 8.020 0.0396 -3.3581 -0.0958 78DOPC O31 1562 8.112 2.317 7.820 0.2224 -0.0209 -0.0911 78DOPC C31 1563 8.244 2.346 7.822 -0.3246 -0.5799 0.4957 78DOPC O32 1564 8.304 2.418 7.904 0.4885 0.1642 -0.0007 78DOPC C32 1565 8.309 2.288 7.697 0.1582 -0.4306 0.5941 78DOPC H2X 1566 8.379 2.207 7.725 0.1162 -0.6162 0.1716 78DOPC H2Y 1567 8.225 2.254 7.632 -0.5367 2.5115 -0.2135 78DOPC C23 1568 7.711 2.630 7.491 0.0557 0.4974 -0.1811 78DOPC H3R 1569 7.809 2.672 7.459 1.4771 -0.6698 2.3136 78DOPC H3S 1570 7.661 2.708 7.552 -0.7047 -0.0866 -0.0359 78DOPC C24 1571 7.620 2.597 7.372 0.7715 0.3506 0.2991 78DOPC H4R 1572 7.532 2.537 7.401 1.6166 -0.9326 0.2588 78DOPC H4S 1573 7.667 2.520 7.307 -2.1025 -1.5043 0.2253 78DOPC C25 1574 7.592 2.708 7.275 0.1775 1.0216 -0.2143 78DOPC H5R 1575 7.687 2.749 7.233 -0.9278 3.4890 -0.5064 78DOPC H5S 1576 7.535 2.786 7.331 -1.1191 -0.8829 1.2400 78DOPC C26 1577 7.502 2.665 7.160 -0.6701 -0.4483 0.3692 78DOPC H6R 1578 7.446 2.574 7.189 -0.3177 -0.3867 1.2714 78DOPC H6S 1579 7.565 2.648 7.070 -0.8043 -0.8205 0.3449 78DOPC C27 1580 7.398 2.776 7.133 0.0665 0.2685 0.2166 78DOPC H7R 1581 7.437 2.879 7.143 1.3064 -0.2778 1.2744 78DOPC H7S 1582 7.331 2.762 7.221 0.6858 2.8624 1.1879 78DOPC C28 1583 7.309 2.752 7.009 -0.0162 -0.6663 0.3573 78DOPC H8R 1584 7.207 2.794 7.019 0.9569 2.0860 -0.2306 78DOPC H8S 1585 7.299 2.644 6.986 1.5696 -0.7947 0.1041 78DOPC C29 1586 7.392 2.825 6.891 0.5359 -0.2759 0.6451 78DOPC H9R 1587 7.412 2.932 6.905 -0.0172 -0.1347 0.3622 78DOPC C210 1588 7.435 2.762 6.774 0.0587 0.6278 0.2563 78DOPC H10R 1589 7.485 2.815 6.692 0.9943 1.9090 1.6002 78DOPC C211 1590 7.429 2.611 6.748 0.0588 -0.0430 -0.1096 78DOPC H11R 1591 7.409 2.558 6.844 -1.7987 0.1319 -0.3614 78DOPC H11S 1592 7.518 2.575 6.692 -0.4568 1.4928 -2.0601 78DOPC C212 1593 7.312 2.584 6.645 0.4105 -0.0889 0.3046 78DOPC H12R 1594 7.325 2.639 6.549 1.4955 -0.3308 0.2927 78DOPC H12S 1595 7.223 2.614 6.703 -0.2714 1.5183 -1.4677 78DOPC C213 1596 7.310 2.433 6.601 0.1899 0.2763 -0.2470 78DOPC H13R 1597 7.406 2.408 6.551 0.2490 0.2300 -0.1104 78DOPC H13S 1598 7.246 2.426 6.510 1.2487 1.6140 -1.1421 78DOPC C214 1599 7.264 2.336 6.709 -0.3680 0.1835 -0.4653 78DOPC H14R 1600 7.171 2.384 6.747 -0.1718 -1.1960 1.9447 78DOPC H14S 1601 7.330 2.330 6.798 0.5883 -1.5175 -1.2441 78DOPC C215 1602 7.246 2.195 6.646 0.2354 -0.1596 -0.5702 78DOPC H15R 1603 7.342 2.144 6.625 0.0314 -1.4844 1.4209 78DOPC H15S 1604 7.206 2.206 6.543 -0.1804 0.2409 -0.3734 78DOPC C216 1605 7.145 2.120 6.733 -0.2785 -0.2170 -0.5460 78DOPC H16R 1606 7.046 2.170 6.728 -1.8655 -3.0261 0.1387 78DOPC H16S 1607 7.165 2.118 6.842 -3.8809 -2.6216 0.2447 78DOPC C217 1608 7.118 1.970 6.688 0.4971 -0.0042 -0.7113 78DOPC H17R 1609 7.058 1.962 6.594 -2.0045 0.4306 0.7794 78DOPC H17S 1610 7.036 1.941 6.757 -0.2878 -1.9881 -2.3336 78DOPC C218 1611 7.229 1.864 6.691 0.7509 -0.4672 -0.4533 78DOPC H18R 1612 7.310 1.861 6.615 1.2598 -0.7835 0.0952 78DOPC H18S 1613 7.193 1.759 6.694 1.8059 -0.8387 -0.4146 78DOPC H18T 1614 7.278 1.875 6.790 1.0885 1.5484 -0.8157 78DOPC C33 1615 8.365 2.402 7.612 -0.0968 -0.8603 0.0549 78DOPC H3X 1616 8.409 2.362 7.518 1.9304 1.0231 0.1260 78DOPC H3Y 1617 8.455 2.442 7.662 0.6481 -1.0426 -1.1116 78DOPC C34 1618 8.256 2.501 7.569 -0.8103 0.8025 0.2166 78DOPC H4X 1619 8.233 2.575 7.648 1.0811 0.7098 0.9209 78DOPC H4Y 1620 8.166 2.449 7.531 0.7831 -2.8017 1.0019 78DOPC C35 1621 8.306 2.585 7.453 -0.2832 -0.3448 0.6465 78DOPC H5X 1622 8.313 2.519 7.364 1.5254 1.4897 -0.6581 78DOPC H5Y 1623 8.408 2.623 7.475 -0.7114 0.2046 1.7392 78DOPC C36 1624 8.211 2.694 7.421 0.4191 0.4666 0.9926 78DOPC H6X 1625 8.109 2.683 7.464 0.6923 1.6021 1.9899 78DOPC H6Y 1626 8.247 2.790 7.463 -1.0778 1.1329 0.8154 78DOPC C37 1627 8.195 2.717 7.268 -0.0731 -0.0641 -0.0380 78DOPC H7X 1628 8.301 2.735 7.241 -0.3582 0.9772 -0.5398 78DOPC H7Y 1629 8.163 2.624 7.216 3.0508 -1.0703 -0.3546 78DOPC C38 1630 8.114 2.834 7.224 0.0531 -0.6446 1.0402 78DOPC H8X 1631 8.154 2.927 7.270 -0.5852 0.3112 -0.2801 78DOPC H8Y 1632 8.009 2.822 7.257 0.1743 -0.6963 1.4240 78DOPC C39 1633 8.122 2.856 7.077 0.0655 -0.9400 -0.1179 78DOPC H9X 1634 8.192 2.939 7.058 -1.8917 0.6674 -0.6962 78DOPC C310 1635 8.029 2.834 6.988 -0.0394 0.2674 -0.5154 78DOPC H10X 1636 8.063 2.866 6.888 1.3820 -0.8554 -0.4319 78DOPC C311 1637 7.901 2.759 7.002 -0.0711 0.0999 -0.5059 78DOPC H11X 1638 7.833 2.813 6.932 -0.5543 1.3583 0.8866 78DOPC H11Y 1639 7.860 2.766 7.105 -1.0295 -1.3395 -0.7702 78DOPC C312 1640 7.914 2.609 6.973 -0.0156 0.2573 -0.1358 78DOPC H12X 1641 7.808 2.576 6.967 -0.4015 1.5718 -1.0703 78DOPC H12Y 1642 7.977 2.555 7.046 -1.0058 -2.0612 -0.9163 78DOPC C313 1643 7.971 2.579 6.831 -0.5339 -0.7035 0.2874 78DOPC H13X 1644 7.916 2.631 6.750 -0.2320 -0.4360 0.2530 78DOPC H13Y 1645 8.069 2.631 6.817 -1.0860 0.1618 -0.4683 78DOPC C314 1646 7.964 2.431 6.787 0.2999 0.2288 -0.3418 78DOPC H14X 1647 7.880 2.393 6.849 -0.4509 0.6851 -1.0644 78DOPC H14Y 1648 7.940 2.414 6.680 0.7795 -0.1719 -0.3925 78DOPC C315 1649 8.098 2.359 6.794 1.2099 -0.4110 0.3657 78DOPC H15X 1650 8.135 2.373 6.898 0.0608 1.7797 0.5236 78DOPC H15Y 1651 8.165 2.422 6.732 -0.3611 0.9574 -0.0262 78DOPC C316 1652 8.094 2.210 6.765 0.6123 -0.1612 0.5959 78DOPC H16X 1653 8.188 2.165 6.805 0.9409 1.4518 1.7199 78DOPC H16Y 1654 8.005 2.157 6.804 0.0583 -0.3535 -0.8791 78DOPC C317 1655 8.086 2.171 6.620 0.5960 0.5332 -0.4225 78DOPC H17X 1656 8.085 2.061 6.605 -0.4329 0.2516 1.3617 78DOPC H17Y 1657 7.993 2.221 6.586 0.5210 1.3976 0.9673 78DOPC C318 1658 8.204 2.235 6.541 0.2564 -0.2647 0.3305 78DOPC H18X 1659 8.304 2.220 6.587 0.4311 -0.9594 -0.2568 78DOPC H18Y 1660 8.201 2.203 6.435 -1.1589 -0.6386 0.4521 78DOPC H18Z 1661 8.194 2.346 6.543 0.4599 -0.2483 1.9067 79DOPC N 1662 10.733 10.268 8.454 0.8270 -0.0642 0.1903 79DOPC C12 1663 10.638 10.303 8.345 0.4439 1.0422 -0.4365 79DOPC H12A 1664 10.687 10.364 8.271 -1.7531 1.2547 -1.8147 79DOPC H12B 1665 10.569 10.374 8.389 1.3087 0.8710 1.2889 79DOPC C13 1666 10.803 10.399 8.488 -0.3934 0.0136 -0.0613 79DOPC H13A 1667 10.852 10.438 8.401 -3.0321 -0.5387 -1.8947 79DOPC H13B 1668 10.742 10.482 8.520 -1.9947 -1.3205 0.4676 79DOPC H13C 1669 10.864 10.386 8.577 -2.1979 -0.2916 1.1756 79DOPC C14 1670 10.843 10.176 8.387 0.1472 -0.7708 -0.0418 79DOPC H14A 1671 10.782 10.090 8.361 -0.7417 -0.0399 -0.4220 79DOPC H14B 1672 10.890 10.215 8.298 -1.1234 -1.4477 -1.0465 79DOPC H14C 1673 10.921 10.150 8.457 0.5119 0.5326 0.0513 79DOPC C15 1674 10.663 10.207 8.573 0.2662 -0.4068 0.1610 79DOPC H15A 1675 10.729 10.187 8.656 1.5147 0.0898 -0.6754 79DOPC H15B 1676 10.622 10.113 8.538 -0.0289 -0.4984 0.7369 79DOPC H15C 1677 10.582 10.267 8.613 0.6349 0.5657 -0.5194 79DOPC C11 1678 10.564 10.186 8.277 0.5570 -0.1306 0.6121 79DOPC H11A 1679 10.492 10.130 8.340 0.4124 -0.1440 0.4363 79DOPC H11B 1680 10.498 10.237 8.203 1.3794 1.4409 0.9181 79DOPC P 1681 10.610 10.015 8.077 0.3174 -0.2888 0.2101 79DOPC O13 1682 10.467 9.982 8.085 -0.0635 0.5061 -0.4026 79DOPC O14 1683 10.708 9.901 8.062 0.1429 0.4579 0.0113 79DOPC O12 1684 10.650 10.094 8.207 -0.9959 0.5851 0.1066 79DOPC O11 1685 10.630 10.124 7.964 -0.0123 0.9586 -0.4747 79DOPC C1 1686 10.753 10.184 7.963 -0.9186 -0.5071 -0.2150 79DOPC HA 1687 10.837 10.112 7.959 -1.4662 -1.5845 3.6181 79DOPC HB 1688 10.775 10.252 8.048 -0.5018 -0.1096 -0.6364 79DOPC C2 1689 10.771 10.278 7.839 0.1933 -0.1112 0.2766 79DOPC HS 1690 10.697 10.359 7.854 0.4633 0.0994 0.4653 79DOPC O21 1691 10.743 10.208 7.717 -0.4241 -0.4561 0.0940 79DOPC C21 1692 10.626 10.207 7.673 0.5098 0.4391 0.1078 79DOPC O22 1693 10.524 10.251 7.725 0.4083 0.1790 -0.1165 79DOPC C22 1694 10.640 10.146 7.534 -0.2036 0.2708 -0.2365 79DOPC H2R 1695 10.669 10.039 7.543 -0.7954 0.2138 1.2904 79DOPC H2S 1696 10.729 10.187 7.482 -1.7888 1.1269 -2.4430 79DOPC C3 1697 10.913 10.339 7.841 -0.0777 -0.1274 0.2706 79DOPC HX 1698 10.994 10.264 7.828 1.4961 1.8536 -2.4287 79DOPC HY 1699 10.927 10.373 7.946 -2.4122 -0.8913 0.8965 79DOPC O31 1700 10.934 10.448 7.742 -0.1440 0.0622 1.2583 79DOPC C31 1701 11.063 10.471 7.711 0.5548 -0.0525 -0.0826 79DOPC O32 1702 11.164 10.426 7.768 -0.2177 0.1191 0.0341 79DOPC C32 1703 11.054 10.568 7.600 0.0927 0.1594 -0.5602 79DOPC H2X 1704 11.043 10.524 7.499 1.6361 1.0293 -1.1369 79DOPC H2Y 1705 10.965 10.630 7.627 -0.6420 -0.3523 -1.7602 79DOPC C23 1706 10.526 10.190 7.431 -1.0332 -0.3278 -0.0664 79DOPC H3R 1707 10.485 10.291 7.454 -1.4564 -0.5197 0.0267 79DOPC H3S 1708 10.442 10.125 7.463 -0.7834 -0.3433 0.5737 79DOPC C24 1709 10.549 10.151 7.282 -0.7656 0.2738 -0.1357 79DOPC H4R 1710 10.631 10.213 7.239 -0.7124 0.5377 0.3443 79DOPC H4S 1711 10.454 10.179 7.230 -0.8082 -0.9466 -0.7482 79DOPC C25 1712 10.583 10.009 7.253 -0.2921 0.0527 0.4039 79DOPC H5R 1713 10.503 9.935 7.275 -0.1904 0.1690 1.2112 79DOPC H5S 1714 10.664 9.987 7.325 -0.1124 0.2212 0.2521 79DOPC C26 1715 10.629 9.989 7.111 -0.2299 0.3134 -0.1630 79DOPC H6R 1716 10.684 9.893 7.104 -1.6289 -0.5106 -0.1703 79DOPC H6S 1717 10.703 10.069 7.091 -0.3772 0.3845 -0.4231 79DOPC C27 1718 10.522 9.982 7.004 0.3396 0.2006 -0.1127 79DOPC H7R 1719 10.449 10.061 7.032 0.6696 -0.5718 3.2901 79DOPC H7S 1720 10.469 9.886 7.015 0.4605 0.2510 1.0146 79DOPC C28 1721 10.578 9.995 6.858 -0.5302 -0.2763 -0.0274 79DOPC H8R 1722 10.660 9.920 6.848 -0.3974 -0.2658 0.8793 79DOPC H8S 1723 10.611 10.101 6.850 -0.4404 -0.3442 -0.6476 79DOPC C29 1724 10.482 9.969 6.744 0.5483 0.3340 0.1764 79DOPC H9R 1725 10.468 9.868 6.703 0.6781 -0.4774 2.0232 79DOPC C210 1726 10.421 10.073 6.681 0.4327 0.1762 0.9351 79DOPC H10R 1727 10.349 10.051 6.601 2.9763 -0.0868 -1.4061 79DOPC C211 1728 10.426 10.215 6.724 0.4256 -1.1653 -0.0783 79DOPC H11R 1729 10.511 10.261 6.669 -0.2391 -1.0719 -1.0614 79DOPC H11S 1730 10.434 10.228 6.834 -2.8608 1.1557 0.0328 79DOPC C212 1731 10.296 10.285 6.689 0.4770 0.6556 -0.0643 79DOPC H12R 1732 10.281 10.372 6.756 -1.5370 2.1955 -2.3806 79DOPC H12S 1733 10.210 10.216 6.706 2.8918 -2.5004 0.2461 79DOPC C213 1734 10.291 10.314 6.543 0.0485 0.2249 0.1823 79DOPC H13R 1735 10.185 10.334 6.518 -0.4548 0.6194 2.4103 79DOPC H13S 1736 10.315 10.221 6.487 2.4596 1.1829 -0.5148 79DOPC C214 1737 10.363 10.445 6.501 0.3309 0.1726 0.4924 79DOPC H14R 1738 10.472 10.427 6.512 0.2144 -1.0468 -0.1500 79DOPC H14S 1739 10.327 10.524 6.570 0.5436 0.7515 -0.0573 79DOPC C215 1740 10.320 10.491 6.361 -0.7795 -0.6943 0.3544 79DOPC H15R 1741 10.210 10.511 6.365 -0.9263 -1.6535 1.6030 79DOPC H15S 1742 10.326 10.415 6.281 -0.9319 -0.8914 0.5297 79DOPC C216 1743 10.385 10.620 6.317 -0.2425 0.3633 0.1305 79DOPC H16R 1744 10.396 10.692 6.401 -0.3175 -0.3664 0.7728 79DOPC H16S 1745 10.315 10.667 6.245 -1.8348 -2.9447 -0.6484 79DOPC C217 1746 10.507 10.590 6.236 0.1728 -0.1912 -0.9864 79DOPC H17R 1747 10.474 10.538 6.144 -3.7827 3.1376 -1.7333 79DOPC H17S 1748 10.579 10.527 6.293 -1.0838 0.7661 1.8715 79DOPC C218 1749 10.560 10.725 6.180 -0.5712 0.7392 -0.1106 79DOPC H18R 1750 10.496 10.750 6.092 -1.0642 -2.8450 -0.9258 79DOPC H18S 1751 10.654 10.710 6.123 -2.8253 -0.5787 -3.8778 79DOPC H18T 1752 10.576 10.805 6.255 2.0529 -0.3148 0.5376 79DOPC C33 1753 11.180 10.660 7.599 0.5980 -1.0934 0.0689 79DOPC H3X 1754 11.264 10.588 7.606 0.9037 -0.8499 -0.9865 79DOPC H3Y 1755 11.181 10.726 7.688 3.5688 -0.0582 -0.6301 79DOPC C34 1756 11.200 10.745 7.467 0.0322 0.1704 0.6975 79DOPC H4X 1757 11.267 10.829 7.494 1.8828 -0.7595 -0.7306 79DOPC H4Y 1758 11.100 10.781 7.437 -0.6105 -1.1931 1.1254 79DOPC C35 1759 11.277 10.667 7.353 0.1422 0.0208 -1.4860 79DOPC H5X 1760 11.253 10.559 7.363 -0.2910 0.3126 2.0471 79DOPC H5Y 1761 11.383 10.693 7.376 0.2872 0.4164 -2.5377 79DOPC C36 1762 11.269 10.716 7.206 0.1207 0.1892 -0.0762 79DOPC H6X 1763 11.284 10.825 7.201 -0.4244 0.2378 -0.8321 79DOPC H6Y 1764 11.353 10.668 7.151 0.1553 1.0494 -0.7801 79DOPC C37 1765 11.140 10.699 7.127 -0.1682 -0.7768 -0.2483 79DOPC H7X 1766 11.096 10.598 7.141 -1.5235 -0.1770 0.0102 79DOPC H7Y 1767 11.056 10.766 7.156 -0.9147 -1.1197 -1.5445 79DOPC C38 1768 11.147 10.724 6.977 0.1684 0.1301 0.0928 79DOPC H8X 1769 11.048 10.696 6.934 0.8537 -0.0296 -1.4849 79DOPC H8Y 1770 11.217 10.656 6.922 -1.2212 0.0556 -1.6823 79DOPC C39 1771 11.178 10.865 6.956 -0.6954 0.0856 1.2935 79DOPC H9X 1772 11.264 10.898 7.016 0.4519 1.3873 -0.9160 79DOPC C310 1773 11.132 10.942 6.858 -0.5141 0.3571 0.9688 79DOPC H10X 1774 11.165 11.045 6.839 1.0959 -0.6817 -2.8320 79DOPC C311 1775 11.030 10.909 6.750 1.0328 -0.0479 -0.0025 79DOPC H11X 1776 10.928 10.941 6.779 1.6851 2.2549 -0.0148 79DOPC H11Y 1777 11.015 10.801 6.728 -1.2498 0.3722 -0.7764 79DOPC C312 1778 11.064 10.994 6.626 0.4619 -0.3612 -1.1383 79DOPC H12X 1779 11.175 10.993 6.617 0.8994 -0.8099 2.6351 79DOPC H12Y 1780 11.049 11.102 6.646 1.4692 -0.6262 1.4410 79DOPC C313 1781 10.982 10.943 6.509 -0.8359 -0.0286 -0.2858 79DOPC H13X 1782 11.004 10.834 6.503 -2.3223 -0.4312 0.8696 79DOPC H13Y 1783 10.875 10.938 6.540 -0.0910 -2.6670 2.3511 79DOPC C314 1784 11.011 11.031 6.397 -0.9585 -0.2103 0.0028 79DOPC H14X 1785 10.977 11.132 6.428 1.8472 0.7953 0.0079 79DOPC H14Y 1786 11.118 11.037 6.370 -0.6032 0.3328 1.4516 79DOPC C315 1787 10.944 10.999 6.263 -0.4113 -0.5929 -0.0055 79DOPC H15X 1788 10.834 10.999 6.277 -0.3063 0.3904 0.9142 79DOPC H15Y 1789 10.971 10.893 6.242 -2.6373 -1.0288 -0.9708 79DOPC C316 1790 10.995 11.097 6.157 -0.0170 0.8823 0.4318 79DOPC H16X 1791 10.972 11.198 6.197 0.9943 1.1760 0.2827 79DOPC H16Y 1792 11.103 11.095 6.135 -0.2800 1.4929 -1.0332 79DOPC C317 1793 10.911 11.062 6.027 -0.9111 0.0399 -0.0630 79DOPC H17X 1794 10.948 10.961 5.999 0.2917 0.0438 1.3735 79DOPC H17Y 1795 10.802 11.047 6.041 -0.7055 -1.4115 0.1470 79DOPC C318 1796 10.936 11.163 5.919 -0.2075 -0.1676 0.3525 79DOPC H18X 1797 10.933 11.264 5.964 0.3164 1.0698 -2.2165 79DOPC H18Y 1798 11.028 11.141 5.862 1.0331 3.8765 0.5093 79DOPC H18Z 1799 10.850 11.161 5.847 -0.2197 -0.1823 0.3680 80DOPC N 1800 6.111 6.700 8.216 -0.0860 -0.3453 -0.5939 80DOPC C12 1801 6.210 6.581 8.188 0.5082 -0.5802 -0.1294 80DOPC H12A 1802 6.209 6.524 8.280 -2.6922 0.0159 0.3235 80DOPC H12B 1803 6.308 6.626 8.177 -0.7671 2.1630 -0.9132 80DOPC C13 1804 6.130 6.811 8.114 0.3576 0.5516 -0.1026 80DOPC H13A 1805 6.102 6.906 8.159 0.2892 0.1853 0.6379 80DOPC H13B 1806 6.232 6.815 8.080 0.6036 0.5314 0.6210 80DOPC H13C 1807 6.067 6.802 8.027 -0.7480 2.2056 0.4654 80DOPC C14 1808 6.150 6.762 8.344 -0.1374 -0.0491 0.7452 80DOPC H14A 1809 6.250 6.802 8.339 1.0399 -2.5827 2.0178 80DOPC H14B 1810 6.083 6.846 8.354 -2.8699 -2.1159 0.8794 80DOPC H14C 1811 6.133 6.706 8.435 -1.3312 -0.8110 0.0795 80DOPC C15 1812 5.969 6.664 8.218 0.4522 0.0326 0.2681 80DOPC H15A 1813 5.958 6.581 8.287 0.4649 0.4617 0.7906 80DOPC H15B 1814 5.932 6.619 8.127 0.3001 -0.5277 0.5955 80DOPC H15C 1815 5.906 6.751 8.220 1.8873 1.1911 -1.7712 80DOPC C11 1816 6.177 6.487 8.074 -0.5677 -0.2007 0.4558 80DOPC H11A 1817 6.141 6.544 7.985 -2.4454 -1.6789 0.2119 80DOPC H11B 1818 6.270 6.435 8.042 -1.2726 -0.8978 -0.5070 80DOPC P 1819 6.093 6.272 8.190 0.0733 0.0461 -0.7292 80DOPC O13 1820 5.963 6.196 8.200 0.1123 -0.5618 -0.3883 80DOPC O14 1821 6.156 6.321 8.315 -0.2734 0.0768 -0.7217 80DOPC O12 1822 6.065 6.402 8.108 0.1077 -0.0785 0.8682 80DOPC O11 1823 6.196 6.181 8.109 -0.1902 -0.1137 0.6529 80DOPC C1 1824 6.193 6.176 7.964 -0.3749 -0.2186 0.1348 80DOPC HA 1825 6.234 6.270 7.921 -0.3994 0.2391 1.0932 80DOPC HB 1826 6.094 6.156 7.919 0.5701 -0.8356 -1.8174 80DOPC C2 1827 6.280 6.063 7.900 -0.7253 -0.2561 0.2242 80DOPC HS 1828 6.240 5.968 7.940 0.1155 0.1596 2.1365 80DOPC O21 1829 6.420 6.080 7.935 0.1524 -0.6498 0.5748 80DOPC C21 1830 6.496 5.975 7.928 -0.2642 0.5469 -0.1763 80DOPC O22 1831 6.460 5.859 7.906 -0.3480 0.3581 0.3111 80DOPC C22 1832 6.639 6.013 7.961 0.7884 0.7535 0.5213 80DOPC H2R 1833 6.683 5.916 7.932 1.6963 0.5001 2.5304 80DOPC H2S 1834 6.639 6.028 8.071 -2.8545 2.0391 0.4872 80DOPC C3 1835 6.277 6.064 7.749 -1.0754 0.6825 0.2380 80DOPC HX 1836 6.326 5.974 7.707 -1.6730 0.2176 0.5389 80DOPC HY 1837 6.340 6.147 7.710 1.6870 -0.6322 1.6282 80DOPC O31 1838 6.145 6.066 7.697 0.5554 0.0664 0.0338 80DOPC C31 1839 6.089 5.946 7.684 -0.4773 -0.0873 -0.0191 80DOPC O32 1840 6.121 5.841 7.736 0.1402 -0.1015 -0.0730 80DOPC C32 1841 5.976 5.957 7.589 0.0404 -0.4232 0.7939 80DOPC H2X 1842 5.882 5.995 7.636 0.6008 0.8794 0.8896 80DOPC H2Y 1843 6.005 6.027 7.508 0.0453 0.5935 1.6518 80DOPC C23 1844 6.699 6.120 7.877 0.7896 -0.3916 0.8697 80DOPC H3R 1845 6.801 6.151 7.908 1.8306 -1.4978 -1.2339 80DOPC H3S 1846 6.638 6.213 7.878 -0.9551 -1.2223 -3.6376 80DOPC C24 1847 6.697 6.080 7.731 -0.3024 -0.1217 -0.8631 80DOPC H4R 1848 6.599 6.050 7.688 -1.1856 1.0932 0.2103 80DOPC H4S 1849 6.764 5.992 7.724 1.0330 0.8042 -0.2031 80DOPC C25 1850 6.759 6.193 7.642 0.3985 -0.0898 -0.1365 80DOPC H5R 1851 6.869 6.206 7.658 0.5664 -2.4016 1.0871 80DOPC H5S 1852 6.714 6.292 7.665 1.7276 0.1625 1.6379 80DOPC C26 1853 6.736 6.170 7.496 -0.2085 0.7250 0.0612 80DOPC H6R 1854 6.776 6.258 7.441 0.4081 -0.7776 -2.0344 80DOPC H6S 1855 6.627 6.178 7.475 -0.1426 -0.7304 -1.0504 80DOPC C27 1856 6.802 6.042 7.435 0.4290 0.0090 0.0237 80DOPC H7R 1857 6.728 5.959 7.438 -0.7173 1.0245 2.3938 80DOPC H7S 1858 6.890 6.019 7.498 0.2097 1.8549 1.0726 80DOPC C28 1859 6.837 6.056 7.288 -0.8444 0.4151 -0.3099 80DOPC H8R 1860 6.742 6.085 7.238 -0.1227 0.7941 -1.4871 80DOPC H8S 1861 6.869 5.961 7.240 -1.3744 0.9282 -1.7336 80DOPC C29 1862 6.952 6.157 7.267 0.2131 -0.5572 0.4230 80DOPC H9R 1863 6.982 6.209 7.359 -1.2644 1.6435 -0.2580 80DOPC C210 1864 7.007 6.197 7.152 -0.3342 -0.5533 -0.3354 80DOPC H10R 1865 7.088 6.272 7.156 -0.2219 -0.6801 -0.2506 80DOPC C211 1866 6.961 6.160 7.013 -0.1986 0.4793 0.3718 80DOPC H11R 1867 6.975 6.246 6.945 -0.9221 -0.6931 -1.3205 80DOPC H11S 1868 6.852 6.140 7.019 -0.1952 0.4590 0.3608 80DOPC C212 1869 7.040 6.039 6.970 -0.5986 0.4941 0.6901 80DOPC H12R 1870 6.997 5.982 6.885 -1.4682 1.0806 0.7178 80DOPC H12S 1871 7.059 5.967 7.053 -1.7778 0.5043 0.9881 80DOPC C213 1872 7.173 6.085 6.911 0.5154 -1.2419 -0.6764 80DOPC H13R 1873 7.256 6.095 6.984 0.1381 1.6181 -0.5086 80DOPC H13S 1874 7.154 6.183 6.862 -1.0437 -1.0594 0.2173 80DOPC C214 1875 7.232 5.992 6.797 -0.2029 0.0878 0.2008 80DOPC H14R 1876 7.238 5.886 6.830 -0.4469 -0.3404 -1.0840 80DOPC H14S 1877 7.340 6.019 6.793 0.1896 -0.9694 2.3610 80DOPC C215 1878 7.171 6.024 6.663 0.0586 -0.9171 0.5843 80DOPC H15R 1879 7.188 6.133 6.651 0.5605 -0.9898 0.5996 80DOPC H15S 1880 7.061 6.015 6.674 -0.2001 -2.7832 -2.3521 80DOPC C216 1881 7.211 5.927 6.551 0.3578 -0.7685 0.2582 80DOPC H16R 1882 7.320 5.939 6.531 1.0472 -0.3352 3.6600 80DOPC H16S 1883 7.152 5.965 6.465 -0.3971 -0.1667 1.0178 80DOPC C217 1884 7.188 5.782 6.585 0.1645 0.6105 -0.1660 80DOPC H17R 1885 7.081 5.769 6.612 0.7708 -1.3016 1.4441 80DOPC H17S 1886 7.241 5.750 6.676 -0.8756 1.5210 0.7931 80DOPC C218 1887 7.207 5.685 6.468 0.2492 -0.9691 -0.6651 80DOPC H18R 1888 7.160 5.702 6.369 0.0611 -1.1246 -0.6021 80DOPC H18S 1889 7.174 5.584 6.499 -1.3029 -0.4286 -0.4978 80DOPC H18T 1890 7.315 5.670 6.448 0.6098 -0.2390 0.5765 80DOPC C33 1891 5.943 5.817 7.527 -0.1462 -0.0900 0.1217 80DOPC H3X 1892 6.036 5.782 7.478 -0.0782 0.3507 -0.0651 80DOPC H3Y 1893 5.865 5.838 7.450 -0.6403 0.6514 0.8065 80DOPC C34 1894 5.864 5.722 7.620 0.4544 -0.7603 -0.3041 80DOPC H4X 1895 5.905 5.713 7.723 1.7367 -1.6776 -0.8696 80DOPC H4Y 1896 5.886 5.619 7.585 -0.7203 -1.6380 1.3721 80DOPC C35 1897 5.715 5.741 7.617 -0.2653 -0.3992 -0.0788 80DOPC H5X 1898 5.669 5.722 7.518 1.2126 -2.0335 -0.5021 80DOPC H5Y 1899 5.679 5.840 7.653 -1.7459 -1.3133 1.0511 80DOPC C36 1900 5.655 5.644 7.722 -0.0668 -0.2318 0.2935 80DOPC H6X 1901 5.668 5.536 7.699 -1.7078 -0.0137 -2.0756 80DOPC H6Y 1902 5.686 5.672 7.825 1.6890 0.0134 -0.2566 80DOPC C37 1903 5.492 5.627 7.731 -0.4455 -0.1675 0.3150 80DOPC H7X 1904 5.473 5.579 7.829 -0.3778 1.2650 1.0406 80DOPC H7Y 1905 5.456 5.731 7.733 3.6656 1.4688 0.0799 80DOPC C38 1906 5.421 5.530 7.628 0.3717 0.3163 0.3663 80DOPC H8X 1907 5.446 5.423 7.647 0.9639 0.3819 -0.0030 80DOPC H8Y 1908 5.468 5.554 7.530 -0.7755 0.5805 -0.1396 80DOPC C39 1909 5.273 5.548 7.621 0.0495 -0.0104 0.0058 80DOPC H9X 1910 5.235 5.651 7.616 -0.9455 -0.4052 -0.7762 80DOPC C310 1911 5.184 5.452 7.630 0.6359 -0.1913 -0.0712 80DOPC H10X 1912 5.079 5.484 7.636 1.0816 1.3767 -0.2273 80DOPC C311 1913 5.197 5.306 7.657 0.0687 -0.1426 0.1718 80DOPC H11X 1914 5.130 5.289 7.744 -0.2598 -2.8771 -0.5242 80DOPC H11Y 1915 5.300 5.283 7.691 -1.1617 -1.8038 3.2051 80DOPC C312 1916 5.137 5.216 7.550 0.3216 -0.0922 0.5331 80DOPC H12X 1917 5.030 5.246 7.548 0.7312 1.4902 -1.2275 80DOPC H12Y 1918 5.132 5.108 7.574 -2.1712 0.4913 3.1714 80DOPC C313 1919 5.195 5.237 7.412 0.2185 -0.2013 -0.7984 80DOPC H13X 1920 5.191 5.345 7.387 0.4550 0.3406 1.3107 80DOPC H13Y 1921 5.302 5.207 7.412 -0.1364 -1.5490 -1.6710 80DOPC C314 1922 5.137 5.148 7.300 -0.3674 -0.4168 -0.0655 80DOPC H14X 1923 5.135 5.042 7.332 0.2913 -1.1535 -2.2315 80DOPC H14Y 1924 5.032 5.178 7.279 -0.1805 0.4107 0.1351 80DOPC C315 1925 5.210 5.168 7.168 0.3641 -0.0762 0.6792 80DOPC H15X 1926 5.317 5.137 7.172 0.6190 0.8481 1.6459 80DOPC H15Y 1927 5.212 5.277 7.150 0.1623 -0.1806 0.0062 80DOPC C316 1928 5.132 5.105 7.048 0.1589 -0.5678 -0.3492 80DOPC H16X 1929 5.141 4.996 7.064 -1.4210 -0.2600 4.2545 80DOPC H16Y 1930 5.026 5.136 7.036 0.0510 -1.4091 -1.8322 80DOPC C317 1931 5.211 5.146 6.923 0.7790 -0.3169 -0.2985 80DOPC H17X 1932 5.207 5.256 6.907 0.7130 0.1637 2.4882 80DOPC H17Y 1933 5.318 5.120 6.934 0.8720 0.4074 0.6152 80DOPC C318 1934 5.165 5.085 6.787 -0.1644 0.2191 0.8166 80DOPC H18X 1935 5.247 5.113 6.717 0.7670 1.8811 2.4878 80DOPC H18Y 1936 5.158 4.975 6.796 -0.3456 0.1607 0.0611 80DOPC H18Z 1937 5.066 5.120 6.751 -0.1386 1.0351 1.5209 81DOPC N 1938 5.083 1.585 8.425 0.1918 0.5059 -0.3396 81DOPC C12 1939 5.201 1.549 8.339 -0.1107 0.5363 -0.2331 81DOPC H12A 1940 5.178 1.552 8.234 -2.3923 -0.2956 0.1917 81DOPC H12B 1941 5.227 1.446 8.358 -2.3502 -0.3087 -1.4910 81DOPC C13 1942 5.126 1.606 8.572 0.3389 -0.1176 0.7017 81DOPC H13A 1943 5.177 1.699 8.589 3.2743 -1.9807 3.0693 81DOPC H13B 1944 5.027 1.607 8.616 -0.3329 -1.0916 -0.7331 81DOPC H13C 1945 5.172 1.521 8.622 1.6293 -1.9139 -3.1853 81DOPC C14 1946 4.982 1.473 8.422 -0.1340 -0.4279 0.8946 81DOPC H14A 1947 5.033 1.387 8.461 1.7556 1.8166 3.8705 81DOPC H14B 1948 4.894 1.490 8.483 -0.5066 -1.1870 0.5784 81DOPC H14C 1949 4.951 1.450 8.321 1.7250 -1.3558 0.5004 81DOPC C15 1950 5.013 1.709 8.381 -0.3899 0.4207 -0.1028 81DOPC H15A 1951 4.928 1.726 8.444 1.3609 3.9592 1.5953 81DOPC H15B 1952 4.987 1.691 8.277 -1.1902 -0.2782 0.2137 81DOPC H15C 1953 5.070 1.801 8.388 -4.3118 2.9735 2.8005 81DOPC C11 1954 5.317 1.648 8.362 -0.4348 -0.5136 0.6598 81DOPC H11A 1955 5.277 1.751 8.355 1.0019 0.0187 -0.2779 81DOPC H11B 1956 5.356 1.636 8.465 -0.9895 0.4590 0.9926 81DOPC P 1957 5.528 1.733 8.235 0.0731 0.1188 -0.2314 81DOPC O13 1958 5.664 1.672 8.223 -0.2290 0.0586 0.3537 81DOPC O14 1959 5.523 1.849 8.331 -0.2515 0.3036 0.3799 81DOPC O12 1960 5.421 1.625 8.266 0.1384 1.2083 0.1084 81DOPC O11 1961 5.483 1.800 8.104 0.2497 -0.2688 -0.5995 81DOPC C1 1962 5.392 1.739 8.011 0.3683 -0.3734 0.4042 81DOPC HA 1963 5.294 1.728 8.062 1.0178 -0.0303 1.7631 81DOPC HB 1964 5.439 1.647 7.972 0.6660 -1.1137 2.4124 81DOPC C2 1965 5.358 1.826 7.882 0.1251 0.2779 0.1642 81DOPC HS 1966 5.268 1.771 7.848 -0.1554 -0.3876 1.8703 81DOPC O21 1967 5.456 1.828 7.781 -0.1492 0.6718 0.0185 81DOPC C21 1968 5.413 1.859 7.662 0.3367 0.5567 -0.5784 81DOPC O22 1969 5.295 1.863 7.630 -0.6653 0.1179 -0.3307 81DOPC C22 1970 5.533 1.860 7.566 0.1786 0.2351 -0.2716 81DOPC H2R 1971 5.581 1.761 7.554 0.6997 0.3971 0.3793 81DOPC H2S 1972 5.615 1.916 7.618 -0.8511 0.3796 1.2575 81DOPC C3 1973 5.331 1.970 7.927 -0.6577 -0.1375 0.6515 81DOPC HX 1974 5.431 2.015 7.939 -1.2822 1.4941 0.0364 81DOPC HY 1975 5.289 1.970 8.030 0.2297 -1.7021 1.0462 81DOPC O31 1976 5.255 2.048 7.827 0.2256 -0.4517 -0.3004 81DOPC C31 1977 5.123 2.056 7.850 -0.5341 0.5059 0.2609 81DOPC O32 1978 5.070 2.017 7.949 0.6119 0.2220 -0.4686 81DOPC C32 1979 5.051 2.110 7.721 0.3766 -0.0069 -0.1896 81DOPC H2X 1980 5.078 2.217 7.716 0.8077 -0.0383 1.1409 81DOPC H2Y 1981 5.090 2.050 7.636 1.6006 -0.8680 0.9504 81DOPC C23 1982 5.485 1.926 7.439 -0.1055 -0.4155 -0.0965 81DOPC H3R 1983 5.457 2.032 7.462 2.1950 0.7004 -2.0399 81DOPC H3S 1984 5.408 1.874 7.377 0.9397 -0.0295 -1.7947 81DOPC C24 1985 5.605 1.940 7.342 0.0452 0.2469 0.2701 81DOPC H4R 1986 5.693 1.992 7.386 -0.3517 1.2064 -0.0525 81DOPC H4S 1987 5.570 1.990 7.250 1.2245 -0.0535 -0.3575 81DOPC C25 1988 5.642 1.795 7.307 0.0823 0.0987 -0.1830 81DOPC H5R 1989 5.550 1.739 7.334 0.6329 0.6856 3.4744 81DOPC H5S 1990 5.711 1.748 7.380 -2.3261 -2.9413 0.3215 81DOPC C26 1991 5.692 1.766 7.168 -1.2817 -0.2848 -0.1524 81DOPC H6R 1992 5.773 1.838 7.146 -1.8409 -0.2807 -2.4974 81DOPC H6S 1993 5.625 1.786 7.082 1.1233 0.5729 -1.9310 81DOPC C27 1994 5.763 1.622 7.151 0.4453 -1.1216 -0.6568 81DOPC H7R 1995 5.837 1.606 7.233 0.5157 -1.6795 -0.8223 81DOPC H7S 1996 5.825 1.621 7.059 -0.0282 1.3363 -1.0864 81DOPC C28 1997 5.670 1.489 7.165 0.2617 0.8409 -0.1160 81DOPC H8R 1998 5.621 1.492 7.264 1.9797 -0.6964 0.8357 81DOPC H8S 1999 5.756 1.419 7.174 1.0520 1.9348 1.3122 81DOPC C29 2000 5.555 1.445 7.068 0.7262 -0.0109 -0.7436 81DOPC H9R 2001 5.467 1.511 7.076 -0.7850 -1.7461 -2.1490 81DOPC C210 2002 5.545 1.342 6.990 0.0517 -0.4971 -0.0356 81DOPC H10R 2003 5.455 1.341 6.927 0.7112 0.4228 -1.0040 81DOPC C211 2004 5.662 1.248 6.975 -0.3661 -0.3249 -0.7814 81DOPC H11R 2005 5.757 1.306 6.968 -0.2497 -0.3882 0.1655 81DOPC H11S 2006 5.647 1.182 6.887 -2.6053 1.3850 -1.7758 81DOPC C212 2007 5.674 1.141 7.087 -1.1962 -0.2742 -0.2754 81DOPC H12R 2008 5.574 1.093 7.095 -1.1427 -0.6897 -1.7815 81DOPC H12S 2009 5.692 1.191 7.185 0.1018 0.8180 -1.0329 81DOPC C213 2010 5.783 1.040 7.055 -0.0954 -0.3738 -0.1244 81DOPC H13R 2011 5.879 1.093 7.042 -1.5211 3.1591 2.1391 81DOPC H13S 2012 5.768 0.969 6.970 0.3029 -0.6820 0.0587 81DOPC C214 2013 5.818 0.959 7.186 -0.1917 -0.5496 1.0381 81DOPC H14R 2014 5.855 1.034 7.259 2.6454 -0.3125 -0.5210 81DOPC H14S 2015 5.910 0.899 7.165 0.4923 0.8539 -0.1242 81DOPC C215 2016 5.703 0.876 7.248 0.2342 0.0676 -0.1751 81DOPC H15R 2017 5.653 0.818 7.167 1.7906 -0.4210 -0.8170 81DOPC H15S 2018 5.634 0.957 7.280 -0.4494 -0.5994 0.0800 81DOPC C216 2019 5.747 0.778 7.357 0.3606 0.0740 0.1024 81DOPC H16R 2020 5.802 0.694 7.309 -0.0563 0.0807 -0.3915 81DOPC H16S 2021 5.651 0.739 7.395 -0.1631 2.1482 1.0555 81DOPC C217 2022 5.822 0.851 7.467 -0.5892 0.0602 -0.4147 81DOPC H17R 2023 5.767 0.937 7.510 1.6545 1.1490 0.4140 81DOPC H17S 2024 5.910 0.904 7.424 1.8076 -0.5873 3.2315 81DOPC C218 2025 5.866 0.760 7.577 -0.3222 0.2325 0.1935 81DOPC H18R 2026 5.930 0.805 7.656 -2.8434 2.8794 0.9066 81DOPC H18S 2027 5.914 0.672 7.529 -1.1152 0.7152 -1.5781 81DOPC H18T 2028 5.769 0.734 7.625 -0.0993 1.6205 1.4670 81DOPC C33 2029 4.896 2.089 7.718 0.3018 -0.1102 -0.3409 81DOPC H3X 2030 4.843 2.166 7.778 -0.3588 -0.3981 -0.5494 81DOPC H3Y 2031 4.865 1.999 7.774 -1.0602 -0.5877 -1.8025 81DOPC C34 2032 4.840 2.074 7.570 0.2261 0.1228 0.0694 81DOPC H4X 2033 4.862 2.162 7.506 1.8868 -1.7265 -2.0850 81DOPC H4Y 2034 4.729 2.065 7.575 0.3185 -0.7210 1.0508 81DOPC C35 2035 4.885 1.948 7.498 0.5438 0.1080 0.0676 81DOPC H5X 2036 4.826 1.856 7.520 1.3752 -0.2704 0.8123 81DOPC H5Y 2037 4.987 1.915 7.527 0.1103 -2.3030 -0.9025 81DOPC C36 2038 4.881 1.960 7.339 0.4174 -0.5596 -0.2798 81DOPC H6X 2039 4.965 2.015 7.292 0.1210 -1.1714 -1.5877 81DOPC H6Y 2040 4.878 1.856 7.301 -0.9967 -0.8757 0.6573 81DOPC C37 2041 4.747 2.031 7.290 0.0402 0.5089 -0.1081 81DOPC H7X 2042 4.667 1.975 7.342 1.7619 -2.5696 -0.5665 81DOPC H7Y 2043 4.758 2.141 7.307 0.8610 0.3519 0.4441 81DOPC C38 2044 4.726 2.013 7.138 0.4164 -0.7539 -0.0557 81DOPC H8X 2045 4.818 2.033 7.079 0.0594 2.1128 0.1805 81DOPC H8Y 2046 4.645 2.072 7.089 2.1496 -0.4408 -2.7662 81DOPC C39 2047 4.697 1.866 7.114 0.1578 0.3079 0.5512 81DOPC H9X 2048 4.637 1.812 7.189 -0.8106 2.1066 1.1157 81DOPC C310 2049 4.747 1.791 7.018 -0.1123 -0.4275 0.3715 81DOPC H10X 2050 4.711 1.688 7.008 -1.8519 0.2505 -1.0154 81DOPC C311 2051 4.866 1.819 6.936 -0.0366 0.4795 0.4011 81DOPC H11X 2052 4.954 1.785 6.994 1.4256 -0.1958 -2.0465 81DOPC H11Y 2053 4.864 1.929 6.916 -0.2169 0.3654 -0.2531 81DOPC C312 2054 4.864 1.757 6.795 0.2465 0.0507 -0.0505 81DOPC H12X 2055 4.866 1.647 6.807 0.4048 0.2678 2.3568 81DOPC H12Y 2056 4.958 1.787 6.742 -0.3925 -1.4773 -2.2008 81DOPC C313 2057 4.734 1.793 6.714 0.1148 -0.4747 -0.9216 81DOPC H13X 2058 4.665 1.714 6.749 0.2140 0.0335 0.4631 81DOPC H13Y 2059 4.704 1.895 6.747 0.1217 -1.1998 1.4516 81DOPC C314 2060 4.771 1.800 6.569 0.4717 -0.2108 0.2682 81DOPC H14X 2061 4.708 1.874 6.515 -0.1533 -0.4570 0.6455 81DOPC H14Y 2062 4.874 1.840 6.557 1.0959 -1.7302 0.2428 81DOPC C315 2063 4.757 1.661 6.497 -0.8848 -0.2604 -0.2167 81DOPC H15X 2064 4.662 1.621 6.538 -1.0230 0.2761 -0.0057 81DOPC H15Y 2065 4.841 1.594 6.524 0.3082 1.6809 1.2636 81DOPC C316 2066 4.752 1.678 6.350 -0.1806 0.3502 0.2119 81DOPC H16X 2067 4.673 1.755 6.333 2.1941 3.2211 1.2879 81DOPC H16Y 2068 4.845 1.719 6.305 0.9018 -0.3602 1.6794 81DOPC C317 2069 4.716 1.549 6.276 -0.0824 0.0027 0.3508 81DOPC H17X 2070 4.625 1.502 6.318 -0.9222 1.2160 -0.0693 81DOPC H17Y 2071 4.709 1.564 6.166 0.7213 0.7382 0.3825 81DOPC C318 2072 4.838 1.453 6.278 -0.5715 0.4641 -0.2732 81DOPC H18X 2073 4.819 1.356 6.226 -1.9167 -0.1387 1.2606 81DOPC H18Y 2074 4.936 1.491 6.242 -0.3479 -0.3737 -0.5884 81DOPC H18Z 2075 4.846 1.409 6.380 0.2936 -0.3406 -0.6717 82DOPC N 2076 2.326 2.259 8.538 0.1238 0.1017 0.3925 82DOPC C12 2077 2.421 2.203 8.429 -0.1393 -0.1914 -0.3480 82DOPC H12A 2078 2.492 2.135 8.473 -1.0720 -1.2521 -0.4347 82DOPC H12B 2079 2.476 2.290 8.396 -0.3947 1.4041 2.9966 82DOPC C13 2080 2.256 2.381 8.481 0.1300 -0.0584 0.1498 82DOPC H13A 2081 2.327 2.453 8.442 -0.3522 0.6542 0.5606 82DOPC H13B 2082 2.188 2.361 8.400 0.2818 1.1800 -0.3042 82DOPC H13C 2083 2.190 2.425 8.554 0.3658 -1.0422 0.9731 82DOPC C14 2084 2.415 2.308 8.647 0.6491 0.6336 0.5165 82DOPC H14A 2085 2.504 2.349 8.601 -0.2673 0.6069 -1.3572 82DOPC H14B 2086 2.374 2.388 8.707 -2.8419 -1.4770 1.2353 82DOPC H14C 2087 2.448 2.227 8.711 -1.4554 -1.2780 -0.6762 82DOPC C15 2088 2.233 2.162 8.594 -0.6462 0.1459 0.3978 82DOPC H15A 2089 2.178 2.112 8.516 -0.9353 -0.5248 1.0141 82DOPC H15B 2090 2.151 2.209 8.647 0.2997 -1.3784 3.4422 82DOPC H15C 2091 2.271 2.078 8.650 -1.8280 0.2578 1.4173 82DOPC C11 2092 2.362 2.127 8.310 -0.4442 -0.0241 0.3242 82DOPC H11A 2093 2.295 2.203 8.264 1.0067 2.0626 1.4856 82DOPC H11B 2094 2.450 2.106 8.245 1.8465 1.5808 2.7142 82DOPC P 2095 2.359 1.871 8.343 0.0968 -0.2807 -0.4610 82DOPC O13 2096 2.263 1.759 8.372 0.4108 -0.4897 0.4753 82DOPC O14 2097 2.492 1.883 8.406 -0.0062 -0.0059 0.0183 82DOPC O12 2098 2.287 2.011 8.360 -0.0702 -0.1233 0.0266 82DOPC O11 2099 2.386 1.877 8.188 0.3923 -0.1843 -1.0155 82DOPC C1 2100 2.276 1.852 8.096 0.4901 0.1935 -0.5164 82DOPC HA 2101 2.290 1.912 8.004 1.8510 0.9882 0.1741 82DOPC HB 2102 2.177 1.881 8.138 1.6412 2.5125 0.8291 82DOPC C2 2103 2.269 1.704 8.049 0.5844 -0.2684 -0.1464 82DOPC HS 2104 2.276 1.636 8.137 -2.7766 1.1017 1.3392 82DOPC O21 2105 2.377 1.674 7.955 -0.1450 0.1702 -0.3531 82DOPC C21 2106 2.412 1.549 7.942 -0.1925 0.1473 0.2429 82DOPC O22 2107 2.377 1.448 8.001 -0.2114 0.2201 0.4074 82DOPC C22 2108 2.526 1.540 7.835 -0.4088 0.0257 -0.1858 82DOPC H2R 2109 2.596 1.622 7.860 -0.3927 0.6365 -2.0862 82DOPC H2S 2110 2.480 1.573 7.740 1.0262 1.5986 -0.3660 82DOPC C3 2111 2.132 1.675 7.975 -0.1814 0.0635 -0.2118 82DOPC HX 2112 2.056 1.695 8.054 -0.9639 -2.1829 -0.3121 82DOPC HY 2113 2.112 1.569 7.949 -1.5125 0.5843 -1.4709 82DOPC O31 2114 2.109 1.770 7.872 -0.0691 -0.0150 -0.3439 82DOPC C31 2115 2.089 1.718 7.750 0.4977 -0.2794 -0.2570 82DOPC O32 2116 2.095 1.600 7.727 0.0582 0.7355 0.7528 82DOPC C32 2117 2.051 1.821 7.646 0.0725 -0.0710 -0.6818 82DOPC H2X 2118 2.052 1.773 7.546 -0.3813 1.2069 -1.3134 82DOPC H2Y 2119 1.951 1.862 7.674 0.8706 0.4583 1.6459 82DOPC C23 2120 2.608 1.412 7.836 0.4078 -0.4112 -0.1069 82DOPC H3R 2121 2.538 1.327 7.853 -1.8503 1.7981 2.6152 82DOPC H3S 2122 2.672 1.420 7.927 0.6921 4.7014 -0.4618 82DOPC C24 2123 2.698 1.399 7.719 -0.0790 0.0849 0.8619 82DOPC H4R 2124 2.631 1.382 7.632 0.2308 -1.3125 0.8604 82DOPC H4S 2125 2.750 1.303 7.743 -1.4189 -0.3404 2.2052 82DOPC C25 2126 2.794 1.518 7.689 -0.6473 -0.1215 0.3327 82DOPC H5R 2127 2.864 1.530 7.775 1.0726 1.4289 -1.1655 82DOPC H5S 2128 2.738 1.612 7.668 -0.3218 -0.0564 -0.2813 82DOPC C26 2129 2.880 1.480 7.568 0.1208 0.4487 -0.3770 82DOPC H6R 2130 2.820 1.495 7.475 1.5046 1.1696 -1.1864 82DOPC H6S 2131 2.910 1.374 7.581 -2.0972 -0.3243 -1.1479 82DOPC C27 2132 3.001 1.564 7.558 -0.0330 -0.3404 0.3109 82DOPC H7R 2133 3.045 1.558 7.660 0.3341 2.0746 0.3600 82DOPC H7S 2134 2.963 1.669 7.551 -1.9658 -0.9188 1.4451 82DOPC C28 2135 3.107 1.542 7.454 0.1947 0.1781 -0.1508 82DOPC H8R 2136 3.137 1.439 7.484 -0.3013 0.7639 2.5842 82DOPC H8S 2137 3.192 1.607 7.482 0.7574 -0.5227 -0.1983 82DOPC C29 2138 3.064 1.561 7.315 0.8558 -0.0125 0.3545 82DOPC H9R 2139 3.061 1.663 7.275 -0.4725 -0.0113 0.4144 82DOPC C210 2140 3.012 1.477 7.226 -0.1846 0.4732 0.1339 82DOPC H10R 2141 2.958 1.523 7.141 0.5661 1.7911 0.3279 82DOPC C211 2142 3.000 1.326 7.234 -0.2710 0.1857 -0.3108 82DOPC H11R 2143 2.895 1.291 7.233 -0.2091 0.0129 -1.3550 82DOPC H11S 2144 3.037 1.295 7.335 -3.1320 3.3513 1.9064 82DOPC C212 2145 3.059 1.255 7.108 -0.5686 0.0714 0.5462 82DOPC H12R 2146 3.169 1.260 7.096 -0.5040 -0.9865 0.6214 82DOPC H12S 2147 3.013 1.285 7.011 -0.9751 -0.1072 0.6837 82DOPC C213 2148 3.021 1.106 7.116 0.5174 0.5397 0.7379 82DOPC H13R 2149 3.044 1.071 7.219 0.3272 -1.2334 0.1992 82DOPC H13S 2150 3.098 1.051 7.059 0.5658 0.9737 0.3797 82DOPC C214 2151 2.886 1.064 7.068 0.3316 -0.3893 -0.4242 82DOPC H14R 2152 2.866 1.111 6.970 0.4300 -0.5218 -0.5083 82DOPC H14S 2153 2.810 1.106 7.138 -0.5445 -1.5962 -0.6164 82DOPC C215 2154 2.884 0.904 7.046 -0.3208 -1.1673 -0.3109 82DOPC H15R 2155 2.911 0.859 7.144 0.1522 -1.1640 -0.4355 82DOPC H15S 2156 2.966 0.884 6.973 -0.0776 -1.3918 0.0268 82DOPC C216 2157 2.762 0.846 6.986 0.0308 -0.4490 0.1891 82DOPC H16R 2158 2.785 0.747 6.941 -2.3494 -0.4650 -1.1888 82DOPC H16S 2159 2.734 0.907 6.898 -0.3648 0.4320 0.9113 82DOPC C217 2160 2.640 0.839 7.092 0.8376 0.2700 0.1639 82DOPC H17R 2161 2.640 0.940 7.139 -3.3401 0.1998 0.7054 82DOPC H17S 2162 2.657 0.772 7.179 2.0380 -0.3024 -0.4874 82DOPC C218 2163 2.496 0.813 7.042 -0.7115 0.3687 0.1275 82DOPC H18R 2164 2.434 0.807 7.134 -1.7934 -2.5156 -0.7020 82DOPC H18S 2165 2.494 0.713 6.994 -1.3594 0.8246 -0.8101 82DOPC H18T 2166 2.464 0.902 6.985 0.6030 2.2754 2.1634 82DOPC C33 2167 2.155 1.940 7.649 0.1477 -0.3355 -0.8294 82DOPC H3X 2168 2.168 1.985 7.750 0.5992 -0.8472 -0.6561 82DOPC H3Y 2169 2.120 2.022 7.582 -2.8490 1.5294 2.6593 82DOPC C34 2170 2.302 1.902 7.603 0.2954 0.5467 -0.5191 82DOPC H4X 2171 2.350 1.829 7.672 -0.1947 0.0924 -0.6522 82DOPC H4Y 2172 2.356 1.997 7.622 -0.1229 0.9743 -1.3996 82DOPC C35 2173 2.323 1.860 7.458 0.2405 0.4033 0.5322 82DOPC H5X 2174 2.302 1.953 7.401 2.1205 1.4951 1.5250 82DOPC H5Y 2175 2.255 1.776 7.433 0.7872 0.1985 -0.2874 82DOPC C36 2176 2.468 1.830 7.415 0.9842 0.2884 -0.7853 82DOPC H6X 2177 2.542 1.905 7.450 1.3169 -0.6790 0.6748 82DOPC H6Y 2178 2.502 1.742 7.474 -0.4978 1.1409 1.4622 82DOPC C37 2179 2.493 1.806 7.262 -0.1066 -0.1382 -0.0641 82DOPC H7X 2180 2.402 1.756 7.222 1.4726 -1.2232 -2.5006 82DOPC H7Y 2181 2.506 1.904 7.211 -2.5474 0.2999 0.0504 82DOPC C38 2182 2.599 1.700 7.252 -0.4105 0.0473 -0.0063 82DOPC H8X 2183 2.604 1.659 7.149 -1.6691 0.6018 -0.3027 82DOPC H8Y 2184 2.570 1.615 7.317 -3.9537 0.9960 -0.1366 82DOPC C39 2185 2.739 1.749 7.287 -0.1023 -0.0350 -0.2342 82DOPC H9X 2186 2.776 1.721 7.386 -1.1958 -2.5283 -0.4419 82DOPC C310 2187 2.815 1.823 7.209 0.6747 0.1578 -0.5368 82DOPC H10X 2188 2.920 1.843 7.236 0.5339 0.2761 -0.0676 82DOPC C311 2189 2.773 1.886 7.076 0.0465 0.4301 -0.7961 82DOPC H11X 2190 2.786 1.996 7.083 1.8449 0.3042 -1.4983 82DOPC H11Y 2191 2.670 1.862 7.042 -0.2396 1.2692 -0.5417 82DOPC C312 2192 2.864 1.837 6.960 0.6433 0.2427 0.0669 82DOPC H12X 2193 2.867 1.726 6.961 -2.0076 0.0883 -1.1312 82DOPC H12Y 2194 2.970 1.865 6.977 0.4947 0.1427 1.3053 82DOPC C313 2195 2.813 1.876 6.816 -0.1314 0.8306 0.9368 82DOPC H13X 2196 2.721 1.814 6.808 0.8062 -0.4411 -0.6113 82DOPC H13Y 2197 2.785 1.983 6.804 1.5820 1.4093 1.9007 82DOPC C314 2198 2.916 1.838 6.707 -0.8450 0.0892 0.5705 82DOPC H14X 2199 3.015 1.880 6.736 0.1155 -2.2186 0.8217 82DOPC H14Y 2200 2.933 1.728 6.705 1.6520 0.4182 0.8201 82DOPC C315 2201 2.883 1.889 6.563 -0.8939 0.2136 -0.7340 82DOPC H15X 2202 2.957 1.836 6.500 -1.9508 -2.3160 0.0515 82DOPC H15Y 2203 2.901 1.999 6.564 3.0425 -0.3016 0.1444 82DOPC C316 2204 2.743 1.852 6.517 -0.4762 -0.2924 -0.5479 82DOPC H16X 2205 2.717 1.748 6.546 -0.5223 -0.4394 -1.1165 82DOPC H16Y 2206 2.668 1.910 6.575 -1.8149 -1.5364 -0.9926 82DOPC C317 2207 2.738 1.869 6.361 0.5230 0.4458 0.1512 82DOPC H17X 2208 2.818 1.815 6.306 0.5361 1.9208 -1.3719 82DOPC H17Y 2209 2.642 1.835 6.315 -0.0428 1.3980 0.5768 82DOPC C318 2210 2.756 2.015 6.322 0.6680 0.2317 -0.0867 82DOPC H18X 2211 2.767 2.028 6.212 3.4620 0.2298 0.1130 82DOPC H18Y 2212 2.662 2.071 6.341 0.7121 0.9184 -1.6589 82DOPC H18Z 2213 2.840 2.063 6.376 0.4936 -0.6453 0.9874 83DOPC N 2214 5.922 4.167 8.857 0.0535 0.1685 0.3665 83DOPC C12 2215 5.938 4.070 8.735 0.0791 -0.2750 -0.3804 83DOPC H12A 2216 5.841 4.063 8.688 -1.0347 -0.0437 1.7458 83DOPC H12B 2217 5.955 3.971 8.774 -0.5079 -0.5695 -0.8469 83DOPC C13 2218 5.823 4.106 8.948 0.1755 0.1425 -0.5845 83DOPC H13A 2219 5.806 4.170 9.034 0.0853 1.3028 -1.4437 83DOPC H13B 2220 5.723 4.102 8.907 -0.4145 -0.2093 0.8043 83DOPC H13C 2221 5.842 4.001 8.968 2.4751 0.8629 1.4331 83DOPC C14 2222 5.883 4.303 8.814 -0.8128 -0.0586 0.0453 83DOPC H14A 2223 5.817 4.291 8.729 -0.2140 -1.4705 -0.2493 83DOPC H14B 2224 5.841 4.358 8.897 -2.4475 -0.0422 -0.7621 83DOPC H14C 2225 5.971 4.357 8.782 0.2995 -1.9181 -0.1804 83DOPC C15 2226 6.055 4.165 8.926 -0.2418 0.0184 -0.3125 83DOPC H15A 2227 6.067 4.258 8.979 -0.4004 0.7059 -1.4620 83DOPC H15B 2228 6.138 4.161 8.856 -0.9025 -1.4440 -1.0646 83DOPC H15C 2229 6.057 4.085 8.999 -1.8782 2.8208 3.1001 83DOPC C11 2230 6.048 4.095 8.629 -0.2446 -0.2856 -0.1445 83DOPC H11A 2231 6.019 4.040 8.537 1.7891 -3.2788 0.8357 83DOPC H11B 2232 6.049 4.203 8.604 -0.8966 -0.4064 -0.7205 83DOPC P 2233 6.215 3.907 8.706 -0.1702 -0.0678 -0.3473 83DOPC O13 2234 6.130 3.846 8.804 0.0204 -0.2625 -0.3170 83DOPC O14 2235 6.366 3.911 8.735 -0.0602 0.1403 0.6064 83DOPC O12 2236 6.175 4.060 8.684 -0.2552 -0.4398 -0.4089 83DOPC O11 2237 6.192 3.841 8.574 -0.4419 0.2877 0.2777 83DOPC C1 2238 6.296 3.849 8.472 0.0142 0.8010 0.7431 83DOPC HA 2239 6.319 3.748 8.431 0.9901 0.8325 1.1934 83DOPC HB 2240 6.394 3.892 8.502 0.4494 0.6243 -0.3914 83DOPC C2 2241 6.247 3.933 8.359 0.5255 0.4285 0.6961 83DOPC HS 2242 6.219 4.029 8.408 2.8429 0.9964 1.0383 83DOPC O21 2243 6.140 3.861 8.298 0.0425 0.1621 -0.3362 83DOPC C21 2244 6.037 3.928 8.257 -0.0104 -0.0409 0.7749 83DOPC O22 2245 6.030 4.051 8.266 -0.3132 -0.5050 -0.6735 83DOPC C22 2246 5.933 3.840 8.209 0.6692 0.0873 -0.1309 83DOPC H2R 2247 5.901 3.781 8.298 0.1840 0.8235 0.1872 83DOPC H2S 2248 5.978 3.775 8.130 2.1291 2.1434 -1.0792 83DOPC C3 2249 6.370 3.955 8.265 -0.1028 0.4270 -0.0152 83DOPC HX 2250 6.417 3.854 8.260 -1.0319 -0.1378 1.7247 83DOPC HY 2251 6.445 4.013 8.323 -0.2760 0.5275 0.1071 83DOPC O31 2252 6.341 3.999 8.127 0.1593 0.3761 -0.6298 83DOPC C31 2253 6.324 4.127 8.121 -0.1125 -0.1299 0.1756 83DOPC O32 2254 6.364 4.202 8.209 0.2346 -0.0378 0.3068 83DOPC C32 2255 6.236 4.171 8.002 -0.4579 0.1320 -0.4971 83DOPC H2X 2256 6.132 4.172 8.042 -0.7511 0.0713 -1.2442 83DOPC H2Y 2257 6.271 4.275 7.986 0.2477 -0.0330 -0.0830 83DOPC C23 2258 5.799 3.895 8.144 0.3546 -0.4196 0.1430 83DOPC H3R 2259 5.755 3.973 8.210 -0.3830 1.1314 -2.0635 83DOPC H3S 2260 5.723 3.815 8.131 -2.8851 2.6283 -1.1687 83DOPC C24 2261 5.830 3.960 8.006 0.3626 -0.4075 0.0994 83DOPC H4R 2262 5.886 4.056 8.011 -2.2854 1.2642 -0.3507 83DOPC H4S 2263 5.730 3.988 7.968 0.7491 3.0195 1.2788 83DOPC C25 2264 5.891 3.859 7.904 0.2233 0.5019 0.9437 83DOPC H5R 2265 5.820 3.775 7.890 1.4342 -0.3008 -0.8501 83DOPC H5S 2266 5.994 3.828 7.931 0.3924 -1.6118 -1.6762 83DOPC C26 2267 5.908 3.921 7.765 0.2541 -0.1870 0.0718 83DOPC H6R 2268 5.969 3.852 7.703 0.7310 2.1094 -2.1770 83DOPC H6S 2269 5.960 4.019 7.761 -0.1851 0.0145 -2.6531 83DOPC C27 2270 5.769 3.929 7.690 -0.3655 -0.1292 -0.3453 83DOPC H7R 2271 5.721 4.015 7.741 1.7809 1.5529 -1.0034 83DOPC H7S 2272 5.711 3.836 7.710 -1.2918 0.8919 2.1377 83DOPC C28 2273 5.793 3.965 7.541 -0.7184 -0.2304 0.7855 83DOPC H8R 2274 5.693 3.964 7.493 -0.1478 -3.2050 -0.5909 83DOPC H8S 2275 5.857 3.889 7.491 -1.5816 -0.9717 0.7782 83DOPC C29 2276 5.851 4.093 7.509 0.4325 -0.3988 0.1173 83DOPC H9R 2277 5.863 4.152 7.601 1.6154 0.5676 -0.6298 83DOPC C210 2278 5.912 4.138 7.396 0.6184 -0.0625 0.0910 83DOPC H10R 2279 5.941 4.244 7.395 0.0241 0.1216 1.0746 83DOPC C211 2280 5.911 4.070 7.256 0.4929 0.0484 -0.4189 83DOPC H11R 2281 5.841 4.125 7.190 -0.2860 -0.2943 0.1129 83DOPC H11S 2282 5.880 3.964 7.250 1.7234 -0.2523 -3.0144 83DOPC C212 2283 6.051 4.077 7.190 0.6109 -0.8798 -0.0479 83DOPC H12R 2284 6.115 3.997 7.233 2.6420 -0.3406 -1.9111 83DOPC H12S 2285 6.100 4.172 7.217 -2.8953 1.0714 -0.0213 83DOPC C213 2286 6.036 4.051 7.035 -0.1578 -0.5084 -0.2630 83DOPC H13R 2287 5.933 4.019 7.009 0.1374 -1.1626 -0.6492 83DOPC H13S 2288 6.109 3.980 6.990 -1.8941 -1.2257 -2.1058 83DOPC C214 2289 6.058 4.179 6.954 -0.0391 0.1007 -0.3538 83DOPC H14R 2290 6.157 4.225 6.975 0.8136 -0.7499 -2.2441 83DOPC H14S 2291 5.977 4.250 6.978 -1.3123 -1.1993 -0.6612 83DOPC C215 2292 6.050 4.154 6.805 -0.5240 0.3164 0.2129 83DOPC H15R 2293 5.955 4.106 6.773 -0.6975 -0.0937 1.2928 83DOPC H15S 2294 6.132 4.081 6.784 -1.3354 -1.5668 3.0272 83DOPC C216 2295 6.067 4.285 6.718 0.4699 0.0038 0.0987 83DOPC H16R 2296 6.146 4.351 6.760 -0.6770 1.9990 -0.7534 83DOPC H16S 2297 5.974 4.345 6.724 -0.6529 -1.6584 -0.0446 83DOPC C217 2298 6.110 4.260 6.575 0.3909 0.4041 0.5942 83DOPC H17R 2299 6.057 4.170 6.537 -0.2707 0.8674 0.3992 83DOPC H17S 2300 6.219 4.242 6.561 0.6499 2.2445 -0.0398 83DOPC C218 2301 6.095 4.388 6.498 0.4798 0.3364 0.0316 83DOPC H18R 2302 6.128 4.374 6.393 3.4533 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8.516 0.0763 0.1047 0.2685 84DOPC O14 2373 3.023 5.514 8.355 -0.2995 0.2236 -0.8608 84DOPC O12 2374 3.081 5.570 8.596 0.1450 0.0717 0.3838 84DOPC O11 2375 3.053 5.751 8.427 -0.4056 0.0525 0.1937 84DOPC C1 2376 3.198 5.766 8.429 -0.2483 0.8175 0.4372 84DOPC HA 2377 3.257 5.675 8.407 0.4034 0.5971 2.7794 84DOPC HB 2378 3.219 5.788 8.536 -2.0986 1.8006 0.6430 84DOPC C2 2379 3.258 5.874 8.334 0.0367 -0.2282 -0.1312 84DOPC HS 2380 3.220 5.969 8.378 -3.1157 -2.2325 1.9039 84DOPC O21 2381 3.217 5.847 8.201 -0.0142 0.1407 -0.4530 84DOPC C21 2382 3.194 5.953 8.125 0.2365 -0.0452 0.1478 84DOPC O22 2383 3.184 6.069 8.150 -0.4462 0.0144 0.1387 84DOPC C22 2384 3.168 5.896 7.985 -0.5440 0.2608 0.2642 84DOPC H2R 2385 3.086 5.825 8.009 0.4774 -1.0591 -0.0430 84DOPC H2S 2386 3.262 5.849 7.949 -0.4538 0.7298 -0.1348 84DOPC C3 2387 3.411 5.864 8.341 -0.9715 -0.1271 0.3966 84DOPC HX 2388 3.447 5.759 8.333 1.4950 0.7433 -0.8591 84DOPC HY 2389 3.452 5.915 8.430 -2.4220 -2.3286 2.4319 84DOPC O31 2390 3.462 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84DOPC C27 2408 2.909 6.060 7.412 0.4824 0.3529 0.2466 84DOPC H7R 2409 2.859 6.158 7.426 -1.0424 -0.0686 -1.7796 84DOPC H7S 2410 2.845 6.001 7.343 -0.0124 0.7414 0.3615 84DOPC C28 2411 3.039 6.079 7.336 0.3375 -0.1843 0.1228 84DOPC H8R 2412 3.116 6.121 7.405 1.2502 1.9305 -2.0238 84DOPC H8S 2413 3.005 6.158 7.265 1.2092 1.1317 1.1356 84DOPC C29 2414 3.097 5.948 7.283 0.1770 0.3534 0.2747 84DOPC H9R 2415 3.123 5.885 7.369 -2.1005 1.4367 1.8534 84DOPC C210 2416 3.097 5.902 7.154 -0.2770 -0.1497 -0.7014 84DOPC H10R 2417 3.141 5.803 7.134 -0.5438 -0.4458 0.1134 84DOPC C211 2418 3.063 5.994 7.043 0.7442 -0.8221 0.5012 84DOPC H11R 2419 2.969 6.044 7.077 1.7055 0.7185 0.9820 84DOPC H11S 2420 3.022 5.939 6.956 -1.7684 1.7271 -0.0632 84DOPC C212 2421 3.170 6.090 7.001 -0.6848 0.3806 -0.4096 84DOPC H12R 2422 3.272 6.045 6.992 -0.6763 0.0560 1.1035 84DOPC H12S 2423 3.179 6.158 7.088 1.7627 0.1915 -0.4221 84DOPC C213 2424 3.135 6.159 6.862 0.5951 0.8392 0.6280 84DOPC H13R 2425 3.194 6.253 6.854 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7.678 1.0006 0.4046 -0.7287 84DOPC C39 2461 3.431 6.792 7.781 -0.7155 -0.0063 -0.4282 84DOPC H9X 2462 3.411 6.865 7.861 -1.9607 1.2238 -1.8059 84DOPC C310 2463 3.532 6.829 7.696 0.3456 0.2112 0.4132 84DOPC H10X 2464 3.574 6.927 7.722 0.7852 -0.5277 2.7422 84DOPC C311 2465 3.590 6.738 7.585 -0.5851 0.6800 -0.0533 84DOPC H11X 2466 3.518 6.657 7.563 -1.1430 0.7415 1.4139 84DOPC H11Y 2467 3.688 6.701 7.623 -1.9963 -1.6195 1.5911 84DOPC C312 2468 3.613 6.815 7.454 -0.2886 0.1437 -0.7178 84DOPC H12X 2469 3.673 6.906 7.475 -1.0397 0.9270 -1.8491 84DOPC H12Y 2470 3.523 6.854 7.401 -0.5898 -0.3537 -0.5780 84DOPC C313 2471 3.687 6.745 7.347 -0.3390 0.8635 -0.0883 84DOPC H13X 2472 3.781 6.701 7.387 -0.7174 -0.1251 -0.2499 84DOPC H13Y 2473 3.628 6.652 7.329 1.5108 -0.5530 0.7684 84DOPC C314 2474 3.718 6.818 7.220 0.4532 -0.3733 0.6730 84DOPC H14X 2475 3.623 6.821 7.163 0.8380 -1.6397 -0.0708 84DOPC H14Y 2476 3.771 6.912 7.243 0.1591 -0.3275 1.1769 84DOPC C315 2477 3.798 6.737 7.108 0.1657 -0.6079 -0.2225 84DOPC H15X 2478 3.729 6.660 7.066 -0.6025 0.2402 -0.5403 84DOPC H15Y 2479 3.887 6.695 7.159 0.6878 -1.0201 -1.4411 84DOPC C316 2480 3.853 6.817 6.989 0.3177 0.5921 0.8466 84DOPC H16X 2481 3.779 6.880 6.936 2.5967 -1.1096 -5.1216 84DOPC H16Y 2482 3.927 6.887 7.035 0.7727 -0.2439 1.4083 84DOPC C317 2483 3.912 6.736 6.875 -0.2499 -0.5134 -0.8288 84DOPC H17X 2484 4.003 6.680 6.905 -0.1598 1.1764 2.6198 84DOPC H17Y 2485 3.838 6.666 6.831 1.8610 -2.7718 -0.9485 84DOPC C318 2486 3.952 6.839 6.767 0.1458 0.1117 0.3091 84DOPC H18X 2487 4.050 6.881 6.801 1.2033 -2.0657 0.1323 84DOPC H18Y 2488 3.984 6.782 6.677 -0.1682 1.2385 -0.5328 84DOPC H18Z 2489 3.878 6.919 6.745 -0.0211 0.1711 1.0538 85DOPC N 2490 6.149 11.262 8.382 -0.3713 -0.2199 0.5991 85DOPC C12 2491 6.039 11.303 8.483 0.0425 0.0268 0.1294 85DOPC H12A 2492 6.014 11.404 8.457 2.0270 0.0694 -1.8953 85DOPC H12B 2493 6.076 11.285 8.583 -1.0929 -1.7687 0.2966 85DOPC C13 2494 6.275 11.342 8.411 0.3873 0.1555 -0.1877 85DOPC H13A 2495 6.317 11.318 8.508 -0.4283 -0.8662 -0.0637 85DOPC H13B 2496 6.351 11.335 8.335 1.1650 0.2031 0.5727 85DOPC H13C 2497 6.244 11.445 8.417 -3.2899 -0.7332 -1.2192 85DOPC C14 2498 6.110 11.300 8.241 0.3480 -0.0205 0.2959 85DOPC H14A 2499 6.186 11.280 8.166 -2.0201 2.1408 -2.9693 85DOPC H14B 2500 6.018 11.251 8.213 -0.9833 1.6822 1.4559 85DOPC H14C 2501 6.080 11.403 8.234 -2.1102 -0.6273 0.9720 85DOPC C15 2502 6.179 11.114 8.378 -0.3204 -0.4408 0.0584 85DOPC H15A 2503 6.084 11.063 8.371 0.5840 -2.1889 -0.0186 85DOPC H15B 2504 6.233 11.077 8.464 1.3780 -0.7129 -1.0761 85DOPC H15C 2505 6.240 11.081 8.295 0.4732 -0.3760 0.6067 85DOPC C11 2506 5.909 11.219 8.494 0.2248 0.1694 0.6353 85DOPC H11A 2507 5.941 11.121 8.534 -0.2690 -0.5253 -0.6204 85DOPC H11B 2508 5.847 11.263 8.575 0.1254 0.3098 0.4834 85DOPC P 2509 5.744 11.312 8.319 -0.2996 -0.1914 0.3159 85DOPC O13 2510 5.769 11.441 8.390 -0.5358 -0.2612 0.3380 85DOPC O14 2511 5.608 11.249 8.325 0.4644 -0.6877 0.2164 85DOPC O12 2512 5.844 11.208 8.366 -0.3215 -0.1834 -0.0446 85DOPC O11 2513 5.771 11.336 8.163 -0.1877 0.4012 -0.2324 85DOPC C1 2514 5.745 11.235 8.062 0.7469 -0.4967 0.1938 85DOPC HA 2515 5.641 11.253 8.025 0.8175 -1.6279 -0.5788 85DOPC HB 2516 5.744 11.133 8.105 0.1961 -1.4006 -1.8522 85DOPC C2 2517 5.848 11.247 7.946 0.4513 -0.1155 0.4180 85DOPC HS 2518 5.941 11.219 7.999 1.5936 -0.0341 -1.4766 85DOPC O21 2519 5.862 11.389 7.905 1.3331 -0.1136 0.4800 85DOPC C21 2520 5.979 11.424 7.857 0.0071 -0.1995 -0.1871 85DOPC O22 2521 6.080 11.366 7.881 -0.2567 0.4401 0.6665 85DOPC C22 2522 5.951 11.536 7.755 0.1359 -0.1330 0.3515 85DOPC H2R 2523 5.879 11.602 7.808 -0.2862 1.5711 -2.1432 85DOPC H2S 2524 5.907 11.479 7.671 -1.7439 -0.6418 1.6077 85DOPC C3 2525 5.823 11.154 7.829 0.1822 1.1825 0.7736 85DOPC HX 2526 5.723 11.174 7.785 0.0793 -0.8603 -0.0105 85DOPC HY 2527 5.819 11.049 7.866 1.1962 0.1609 -1.7755 85DOPC O31 2528 5.909 11.165 7.717 -0.7529 -0.2376 -0.0997 85DOPC C31 2529 6.017 11.090 7.720 0.1099 -0.5621 0.4242 85DOPC O32 2530 6.052 11.026 7.813 -0.1875 0.3671 -1.1221 85DOPC C32 2531 6.106 11.111 7.595 -0.4237 0.4997 -0.1550 85DOPC H2X 2532 6.210 11.120 7.635 -1.1320 2.4555 1.4221 85DOPC H2Y 2533 6.110 11.016 7.538 2.3074 0.6811 -0.4024 85DOPC C23 2534 6.080 11.599 7.698 -1.0870 -0.4651 -0.6813 85DOPC H3R 2535 6.160 11.521 7.690 3.5178 3.8228 -1.9824 85DOPC H3S 2536 6.110 11.682 7.766 0.0486 -2.0569 0.8615 85DOPC C24 2537 6.072 11.651 7.552 0.0024 -0.4151 -0.4629 85DOPC H4R 2538 6.087 11.563 7.486 -0.5876 -0.4126 -0.6017 85DOPC H4S 2539 6.160 11.714 7.529 0.2834 -1.6032 -2.9354 85DOPC C25 2540 5.946 11.721 7.503 -0.2494 -0.0530 -0.0231 85DOPC H5R 2541 5.934 11.819 7.554 0.1537 0.1354 -0.2872 85DOPC H5S 2542 5.852 11.667 7.531 -1.2730 2.0682 0.8528 85DOPC C26 2543 5.957 11.747 7.349 -0.8044 -0.0936 0.0052 85DOPC H6R 2544 5.860 11.785 7.313 -0.1032 1.4128 -0.3657 85DOPC H6S 2545 5.979 11.648 7.303 0.9967 -0.1896 0.9671 85DOPC C27 2546 6.074 11.845 7.320 0.2424 -0.0473 0.2678 85DOPC H7R 2547 6.170 11.791 7.336 -0.3963 -1.4101 -0.3229 85DOPC H7S 2548 6.072 11.934 7.385 1.1102 1.1447 -1.2604 85DOPC C28 2549 6.081 11.891 7.167 -0.1280 -0.1048 -0.4097 85DOPC H8R 2550 6.092 11.788 7.125 -0.1603 0.4443 -1.8468 85DOPC H8S 2551 6.176 11.942 7.141 0.4076 0.2829 2.0807 85DOPC C29 2552 5.960 0.047 7.119 -0.6442 -0.1647 0.3915 85DOPC H9R 2553 5.922 0.126 7.186 0.8225 0.9287 -0.0178 85DOPC C210 2554 5.901 0.017 7.000 -0.6032 0.1169 -0.2102 85DOPC H10R 2555 5.817 0.084 6.976 1.2235 3.2381 1.3823 85DOPC C211 2556 5.944 11.845 6.893 -0.1134 -0.2868 -0.3247 85DOPC H11R 2557 6.048 11.808 6.909 -0.3600 -2.2628 -2.6297 85DOPC H11S 2558 5.950 11.900 6.796 -1.5061 0.6617 0.1098 85DOPC C212 2559 5.860 11.718 6.869 0.6412 0.4331 -0.3802 85DOPC H12R 2560 5.904 11.657 6.788 0.3415 1.1066 -1.0550 85DOPC H12S 2561 5.761 11.748 6.829 -0.0547 1.3492 1.8474 85DOPC C213 2562 5.827 11.628 6.991 -0.3984 -0.3433 0.5316 85DOPC H13R 2563 5.831 11.689 7.084 -0.8112 1.3268 -0.5119 85DOPC H13S 2564 5.902 11.546 7.002 -1.6275 -1.9304 -2.0759 85DOPC C214 2565 5.693 11.559 6.971 -0.3871 0.0883 -0.1780 85DOPC H14R 2566 5.706 11.493 6.882 5.1604 1.0324 -0.4099 85DOPC H14S 2567 5.603 11.620 6.949 1.0460 2.3753 -0.0087 85DOPC C215 2568 5.657 11.480 7.103 0.1043 -0.5625 -0.2648 85DOPC H15R 2569 5.748 11.421 7.125 0.3846 -0.4623 -1.1270 85DOPC H15S 2570 5.568 11.415 7.087 0.2714 -0.8710 0.0262 85DOPC C216 2571 5.611 11.584 7.215 -0.6048 0.8995 -0.8199 85DOPC H16R 2572 5.542 11.658 7.167 -1.1268 1.0498 0.1395 85DOPC H16S 2573 5.702 11.635 7.252 0.5088 -2.1280 0.9266 85DOPC C217 2574 5.530 11.520 7.328 -0.4348 -0.0290 -0.4008 85DOPC H17R 2575 5.450 11.462 7.278 0.3699 -0.6133 -1.0619 85DOPC H17S 2576 5.485 11.594 7.398 0.9866 0.9421 -0.4650 85DOPC C218 2577 5.601 11.416 7.411 -0.0810 0.3700 0.2187 85DOPC H18R 2578 5.538 11.370 7.490 -0.0041 -0.3033 -0.1013 85DOPC H18S 2579 5.694 11.458 7.455 0.9727 -0.4987 -1.1069 85DOPC H18T 2580 5.650 11.336 7.352 -1.2984 -2.3147 2.6360 85DOPC C33 2581 6.076 11.239 7.503 -0.3353 -0.0841 -0.6995 85DOPC H3X 2582 6.065 11.326 7.571 2.9033 -2.1498 2.8380 85DOPC H3Y 2583 5.978 11.219 7.454 -0.0901 -2.6033 -0.2731 85DOPC C34 2584 6.194 11.295 7.414 0.0803 -0.6150 0.0520 85DOPC H4X 2585 6.286 11.282 7.474 0.0959 1.4228 0.5435 85DOPC H4Y 2586 6.182 11.405 7.403 1.7555 -0.6107 -2.6509 85DOPC C35 2587 6.201 11.228 7.273 0.3655 0.4305 -0.7146 85DOPC H5X 2588 6.186 11.118 7.277 1.7158 0.2409 -0.2797 85DOPC H5Y 2589 6.306 11.243 7.242 0.1299 0.9516 -1.2596 85DOPC C36 2590 6.103 11.290 7.179 -0.1617 -0.1687 0.1271 85DOPC H6X 2591 6.001 11.280 7.222 0.5659 -1.0096 1.7248 85DOPC H6Y 2592 6.130 11.396 7.162 -0.1886 -0.5521 -2.7589 85DOPC C37 2593 6.104 11.213 7.044 0.2179 0.1710 -0.0990 85DOPC H7X 2594 6.204 11.239 7.003 0.1376 -2.0229 -1.8536 85DOPC H7Y 2595 6.103 11.106 7.073 1.0466 0.6360 1.8012 85DOPC C38 2596 5.997 11.251 6.945 0.9870 0.1735 -0.4458 85DOPC H8X 2597 5.995 11.362 6.944 -0.6249 0.1741 0.2523 85DOPC H8Y 2598 5.900 11.221 6.990 0.2588 2.6019 -0.2601 85DOPC C39 2599 6.022 11.183 6.812 -0.3103 -0.2580 -0.3197 85DOPC H9X 2600 6.020 11.073 6.809 -0.3397 -0.2449 -2.9283 85DOPC C310 2601 6.042 11.249 6.697 0.4321 -0.1973 -0.3704 85DOPC H10X 2602 6.059 11.183 6.611 -0.9035 0.1973 -0.9537 85DOPC C311 2603 6.023 11.402 6.669 -0.3066 -0.5206 -0.0113 85DOPC H11X 2604 6.003 11.454 6.765 1.0870 1.9796 -0.9845 85DOPC H11Y 2605 5.943 11.429 6.597 2.1409 -0.0868 -2.7708 85DOPC C312 2606 6.147 11.472 6.606 0.4311 0.2937 0.2483 85DOPC H12X 2607 6.229 11.474 6.680 1.1964 -0.0005 -0.5652 85DOPC H12Y 2608 6.123 11.578 6.583 -2.6935 0.1252 2.1974 85DOPC C313 2609 6.206 11.407 6.478 -0.1733 0.1608 0.8315 85DOPC H13X 2610 6.278 11.484 6.442 -1.5057 1.8965 1.7255 85DOPC H13Y 2611 6.267 11.317 6.502 1.8270 0.7108 -1.6787 85DOPC C314 2612 6.103 11.370 6.368 -0.7017 -0.3793 -0.2666 85DOPC H14X 2613 6.023 11.306 6.410 -2.0533 1.4431 0.0584 85DOPC H14Y 2614 6.046 11.460 6.337 -0.1705 0.2977 0.6420 85DOPC C315 2615 6.161 11.304 6.240 -0.1741 -0.4091 -0.1548 85DOPC H15X 2616 6.210 11.207 6.264 -1.3900 -0.9838 0.0641 85DOPC H15Y 2617 6.238 11.376 6.206 -1.8831 1.0528 -1.0637 85DOPC C316 2618 6.051 11.280 6.132 0.1206 -0.4361 0.4264 85DOPC H16X 2619 6.009 11.379 6.104 1.3193 0.2771 1.0635 85DOPC H16Y 2620 6.120 11.243 6.053 1.9117 1.7096 0.8976 85DOPC C317 2621 5.940 11.175 6.166 -0.0390 -0.7236 -0.0989 85DOPC H17X 2622 5.863 11.231 6.224 -0.1339 -1.0579 0.1006 85DOPC H17Y 2623 5.883 11.148 6.075 -0.9722 2.9848 -0.7743 85DOPC C318 2624 5.990 11.051 6.235 -0.6865 -0.4164 0.1627 85DOPC H18X 2625 6.060 11.061 6.321 0.9942 0.6033 -1.2550 85DOPC H18Y 2626 5.916 10.974 6.268 2.1691 -2.7234 1.6693 85DOPC H18Z 2627 6.049 11.002 6.155 -0.2958 0.8084 -0.3199 86DOPC N 2628 10.386 4.331 8.716 -0.2923 -0.5664 -0.4069 86DOPC C12 2629 10.301 4.282 8.602 0.0778 -0.0059 0.3034 86DOPC H12A 2630 10.257 4.366 8.551 0.3260 -0.4862 -0.7095 86DOPC H12B 2631 10.227 4.215 8.645 0.2003 -0.9584 -0.9228 86DOPC C13 2632 10.513 4.387 8.661 0.5415 -0.2871 -0.3653 86DOPC H13A 2633 10.543 4.337 8.570 -0.8533 0.1133 -1.0781 86DOPC H13B 2634 10.488 4.489 8.637 -1.6375 -0.7844 -0.4269 86DOPC H13C 2635 10.589 4.387 8.737 0.0784 1.2411 0.1382 86DOPC C14 2636 10.433 4.212 8.796 -0.4177 0.3709 -0.4023 86DOPC H14A 2637 10.354 4.163 8.852 0.8807 1.4712 2.6410 86DOPC H14B 2638 10.476 4.135 8.734 -0.1413 -1.0544 1.4639 86DOPC H14C 2639 10.508 4.244 8.867 1.9761 -0.3686 -2.4774 86DOPC C15 2640 10.323 4.430 8.810 -0.4251 0.2975 0.3550 86DOPC H15A 2641 10.216 4.426 8.818 -0.4935 2.4886 1.4474 86DOPC H15B 2642 10.355 4.528 8.776 3.5193 -1.2651 -1.0225 86DOPC H15C 2643 10.344 4.414 8.914 -1.7378 -1.0010 0.4441 86DOPC C11 2644 10.381 4.210 8.487 0.0698 0.3203 -0.3188 86DOPC H11A 2645 10.314 4.175 8.406 -0.3077 0.6416 -0.1502 86DOPC H11B 2646 10.449 4.282 8.436 -1.5261 1.3340 -1.1030 86DOPC P 2647 10.417 3.958 8.543 0.0950 -0.2278 0.3399 86DOPC O13 2648 10.272 3.949 8.555 -0.5714 0.1059 0.1970 86DOPC O14 2649 10.489 3.890 8.647 -0.4752 -0.5601 -0.8917 86DOPC O12 2650 10.466 4.106 8.533 -0.7672 -0.2840 0.0610 86DOPC O11 2651 10.455 3.892 8.402 -0.3875 0.0932 0.0447 86DOPC C1 2652 10.587 3.889 8.345 0.4164 -0.3011 -0.1488 86DOPC HA 2653 10.633 3.787 8.352 1.9199 0.3264 -0.3986 86DOPC HB 2654 10.661 3.952 8.399 -0.9434 0.0867 1.3296 86DOPC C2 2655 10.583 3.913 8.193 -0.0931 0.1752 0.1703 86DOPC HS 2656 10.684 3.917 8.148 0.1129 -0.8402 0.5225 86DOPC O21 2657 10.520 4.042 8.161 -0.2241 0.5570 -0.2203 86DOPC C21 2658 10.588 4.153 8.186 -0.1716 -0.3362 0.0469 86DOPC O22 2659 10.698 4.156 8.236 -0.4552 0.0750 0.0122 86DOPC C22 2660 10.526 4.274 8.118 0.0255 -0.3382 0.3723 86DOPC H2R 2661 10.553 4.367 8.174 1.8168 -1.2719 1.1404 86DOPC H2S 2662 10.417 4.278 8.138 0.2681 0.2780 1.7004 86DOPC C3 2663 10.508 3.798 8.115 0.4385 -0.0438 -0.1606 86DOPC HX 2664 10.420 3.770 8.177 1.1974 0.3175 1.1139 86DOPC HY 2665 10.582 3.715 8.117 0.2313 -0.2869 -1.3949 86DOPC O31 2666 10.479 3.825 7.975 -0.5704 -0.2380 -0.2440 86DOPC C31 2667 10.380 3.763 7.920 0.2475 1.0470 0.0303 86DOPC O32 2668 10.290 3.704 7.975 0.0997 0.1510 -0.2136 86DOPC C32 2669 10.404 3.764 7.771 0.0687 -0.1387 -0.2005 86DOPC H2X 2670 10.432 3.864 7.731 -0.8838 2.0229 3.8843 86DOPC H2Y 2671 10.491 3.695 7.769 -1.1970 -2.5437 5.7660 86DOPC C23 2672 10.546 4.261 7.965 -0.9300 -0.5681 -0.1035 86DOPC H3R 2673 10.653 4.257 7.933 -1.5998 -0.8710 -2.4925 86DOPC H3S 2674 10.505 4.355 7.923 2.0418 0.6245 -0.6319 86DOPC C24 2675 10.452 4.165 7.895 0.4147 0.0279 0.1150 86DOPC H4R 2676 10.349 4.200 7.916 -0.2615 -0.3048 -2.3207 86DOPC H4S 2677 10.467 4.063 7.935 3.4662 0.3940 0.1322 86DOPC C25 2678 10.466 4.155 7.738 0.1638 -0.1424 -0.6754 86DOPC H5R 2679 10.468 4.260 7.701 0.0827 -0.0808 -0.5083 86DOPC H5S 2680 10.379 4.103 7.691 -1.2743 0.8127 0.8134 86DOPC C26 2681 10.606 4.100 7.691 0.3496 -0.1882 0.0473 86DOPC H6R 2682 10.616 3.991 7.704 0.3482 -0.0982 0.8552 86DOPC H6S 2683 10.682 4.137 7.764 -1.6056 0.0320 2.0710 86DOPC C27 2684 10.650 4.116 7.542 0.0777 -0.1327 -0.1939 86DOPC H7R 2685 10.569 4.087 7.471 1.9554 -2.3480 -1.6095 86DOPC H7S 2686 10.739 4.053 7.520 0.1368 0.4763 -1.8567 86DOPC C28 2687 10.690 4.262 7.498 0.0605 0.7699 0.2293 86DOPC H8R 2688 10.756 4.305 7.577 0.4405 1.3250 -0.3754 86DOPC H8S 2689 10.598 4.321 7.480 -0.9916 -1.0990 -0.8447 86DOPC C29 2690 10.775 4.258 7.370 -0.1805 0.5882 0.2346 86DOPC H9R 2691 10.862 4.191 7.376 0.2726 1.1302 -0.1831 86DOPC C210 2692 10.757 4.307 7.242 0.4670 0.0959 -0.1873 86DOPC H10R 2693 10.843 4.312 7.174 -0.4824 1.5889 -1.3408 86DOPC C211 2694 10.641 4.385 7.203 0.2708 0.0018 -0.0226 86DOPC H11R 2695 10.548 4.351 7.253 0.8644 -0.1554 0.9963 86DOPC H11S 2696 10.634 4.374 7.093 0.1336 1.1936 -0.1538 86DOPC C212 2697 10.658 4.536 7.232 0.0582 -0.7090 0.1595 86DOPC H12R 2698 10.745 4.566 7.169 -1.7667 1.4174 -1.5274 86DOPC H12S 2699 10.689 4.561 7.335 -0.1980 -0.6494 0.2226 86DOPC C213 2700 10.535 4.629 7.210 0.4850 -0.3091 -0.0942 86DOPC H13R 2701 10.471 4.631 7.300 -1.1878 1.9012 -1.2356 86DOPC H13S 2702 10.482 4.574 7.129 -0.4396 0.6426 -0.1623 86DOPC C214 2703 10.579 4.770 7.165 0.4614 -0.4170 -0.3336 86DOPC H14R 2704 10.648 4.817 7.238 -1.5326 -2.0512 2.8048 86DOPC H14S 2705 10.492 4.839 7.163 1.3817 0.7745 -1.0731 86DOPC C215 2706 10.629 4.763 7.016 -0.3809 0.8034 0.4926 86DOPC H15R 2707 10.538 4.747 6.953 0.2639 2.0393 -0.8287 86DOPC H15S 2708 10.693 4.672 7.012 -1.6618 -0.0991 -2.1517 86DOPC C216 2709 10.702 4.887 6.973 0.3394 0.2726 -0.1099 86DOPC H16R 2710 10.796 4.896 7.032 -0.1287 0.8162 0.5840 86DOPC H16S 2711 10.643 4.980 6.990 1.7336 1.5146 -1.7271 86DOPC C217 2712 10.735 4.891 6.820 -0.0669 -0.5853 -1.0211 86DOPC H17R 2713 10.795 4.801 6.793 2.1385 0.4884 -0.0053 86DOPC H17S 2714 10.809 4.971 6.797 -0.0009 0.0586 1.2189 86DOPC C218 2715 10.615 4.904 6.724 -0.3106 -0.2172 0.3243 86DOPC H18R 2716 10.551 4.993 6.747 -0.4809 0.4161 -2.2458 86DOPC H18S 2717 10.550 4.815 6.714 -0.0279 -0.1717 -3.8310 86DOPC H18T 2718 10.649 4.920 6.619 0.1563 0.2857 0.5480 86DOPC C33 2719 10.293 3.708 7.683 0.1261 -0.3080 -0.7767 86DOPC H3X 2720 10.202 3.771 7.693 0.7357 0.4586 0.2676 86DOPC H3Y 2721 10.274 3.601 7.707 1.5774 -0.8062 -1.7172 86DOPC C34 2722 10.337 3.711 7.530 -0.0694 -0.3833 -0.2386 86DOPC H4X 2723 10.420 3.638 7.519 1.9357 1.8680 -0.8227 86DOPC H4Y 2724 10.374 3.813 7.508 -2.6875 0.6602 -0.2446 86DOPC C35 2725 10.226 3.661 7.436 -0.0647 -0.7691 -0.5337 86DOPC H5X 2726 10.126 3.703 7.459 -0.6117 -0.5731 -3.0098 86DOPC H5Y 2727 10.224 3.550 7.442 5.2309 -1.3393 -3.0475 86DOPC C36 2728 10.272 3.691 7.288 -0.0230 -0.8889 -0.0035 86DOPC H6X 2729 10.303 3.798 7.283 2.8207 -1.5386 1.5523 86DOPC H6Y 2730 10.369 3.638 7.280 1.4399 1.8074 -1.6901 86DOPC C37 2731 10.173 3.659 7.176 -0.4311 0.1008 0.3648 86DOPC H7X 2732 10.153 3.550 7.187 2.2035 -0.6299 -1.0843 86DOPC H7Y 2733 10.076 3.711 7.191 -0.5916 -0.3214 0.8020 86DOPC C38 2734 10.226 3.677 7.031 -0.2164 -0.5283 0.4230 86DOPC H8X 2735 10.141 3.646 6.967 -1.1047 -0.6122 1.6022 86DOPC H8Y 2736 10.308 3.606 7.012 -0.3000 0.0276 -2.3430 86DOPC C39 2737 10.272 3.822 7.007 -0.0375 -0.1582 0.4195 86DOPC H9X 2738 10.199 3.904 7.019 0.7130 0.3138 2.0996 86DOPC C310 2739 10.394 3.863 6.963 -0.3134 -0.8310 -1.0966 86DOPC H10X 2740 10.410 3.972 6.960 2.2048 -0.9899 1.9722 86DOPC C311 2741 10.522 3.786 6.930 0.1524 0.0720 0.1931 86DOPC H11X 2742 10.552 3.796 6.824 -0.8483 0.3693 -0.0695 86DOPC H11Y 2743 10.518 3.676 6.939 3.2109 -0.1647 -0.2378 86DOPC C312 2744 10.630 3.827 7.032 0.3205 0.6901 0.1072 86DOPC H12X 2745 10.642 3.936 7.017 -1.4939 1.0770 1.0917 86DOPC H12Y 2746 10.719 3.767 7.006 0.1252 0.1370 0.6696 86DOPC C313 2747 10.592 3.795 7.178 0.0556 -0.2567 0.0069 86DOPC H13X 2748 10.502 3.853 7.207 -0.2358 -0.2993 -0.7692 86DOPC H13Y 2749 10.570 3.686 7.188 -2.0099 0.0607 -0.5596 86DOPC C314 2750 10.709 3.835 7.270 0.5251 -0.5357 0.3043 86DOPC H14X 2751 10.800 3.799 7.216 -0.1249 -0.1508 -1.1057 86DOPC H14Y 2752 10.703 3.945 7.265 -1.9432 -0.6696 -3.6390 86DOPC C315 2753 10.706 3.763 7.402 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8.584 -0.4451 0.3791 -0.6785 87DOPC O11 2789 2.633 4.829 8.454 -0.1112 0.1908 0.1567 87DOPC C1 2790 2.719 4.715 8.454 0.1824 -0.8238 -0.2807 87DOPC HA 2791 2.661 4.631 8.411 -0.4661 0.9536 -3.1507 87DOPC HB 2792 2.746 4.688 8.558 -1.5107 -0.3915 0.2915 87DOPC C2 2793 2.839 4.736 8.365 -0.4104 0.5391 0.1044 87DOPC HS 2794 2.899 4.818 8.409 0.5782 1.1387 -2.2135 87DOPC O21 2795 2.801 4.765 8.231 -0.0764 -0.0213 0.3860 87DOPC C21 2796 2.861 4.864 8.162 -0.0834 0.5383 0.0933 87DOPC O22 2797 2.948 4.933 8.207 -0.4906 0.4495 -0.1690 87DOPC C22 2798 2.802 4.872 8.018 0.3315 -0.2034 -0.0843 87DOPC H2R 2799 2.693 4.852 8.024 -0.1574 2.5267 1.8779 87DOPC H2S 2800 2.851 4.789 7.964 -0.7014 -1.8604 1.4104 87DOPC C3 2801 2.945 4.621 8.360 -0.0491 1.0646 -0.1228 87DOPC HX 2802 2.883 4.536 8.324 0.5639 0.3404 0.4974 87DOPC HY 2803 2.971 4.591 8.464 -1.6078 -2.9604 -0.7156 87DOPC O31 2804 3.057 4.629 8.269 0.0546 0.3393 -0.1874 87DOPC C31 2805 3.151 4.708 8.317 0.0277 -0.6928 -0.1668 87DOPC O32 2806 3.153 4.773 8.422 0.5616 0.4748 -0.3079 87DOPC C32 2807 3.278 4.703 8.231 -0.0522 -0.1857 0.1465 87DOPC H2X 2808 3.366 4.749 8.281 0.9329 -0.5261 -1.2042 87DOPC H2Y 2809 3.303 4.594 8.226 -2.6171 -1.0887 3.4088 87DOPC C23 2810 2.825 4.997 7.920 0.9143 0.4179 -0.0705 87DOPC H3R 2811 2.922 5.044 7.948 -0.2802 3.3902 -0.5505 87DOPC H3S 2812 2.747 5.074 7.911 -2.2776 -2.5962 -0.2474 87DOPC C24 2813 2.860 4.959 7.774 -0.1563 0.1424 0.3981 87DOPC H4R 2814 2.771 4.910 7.729 -0.4293 -0.1281 1.2218 87DOPC H4S 2815 2.951 4.895 7.776 -0.3677 -0.2344 -0.9371 87DOPC C25 2816 2.905 5.081 7.697 -0.3852 0.1802 1.6187 87DOPC H5R 2817 2.981 5.140 7.752 1.4184 -1.4549 1.0079 87DOPC H5S 2818 2.813 5.144 7.693 -0.5651 -0.1176 -0.8115 87DOPC C26 2819 2.962 5.054 7.555 -0.3830 0.5402 0.3841 87DOPC H6R 2820 3.058 4.998 7.561 -0.9326 -0.2835 1.9583 87DOPC H6S 2821 2.980 5.148 7.500 -1.8043 1.7739 1.9358 87DOPC C27 2822 2.860 4.975 7.468 0.1373 0.5351 0.2127 87DOPC H7R 2823 2.770 5.038 7.455 -0.3494 0.1235 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2841 3.167 4.756 6.831 0.2594 0.4206 0.1256 87DOPC H14R 2842 3.182 4.653 6.791 0.8804 0.4953 0.1520 87DOPC H14S 2843 3.253 4.770 6.900 0.1875 0.4840 0.2028 87DOPC C215 2844 3.193 4.846 6.714 0.0539 0.3294 0.1903 87DOPC H15R 2845 3.201 4.952 6.746 -1.0650 0.9020 -1.2974 87DOPC H15S 2846 3.104 4.846 6.648 -0.3325 -0.8897 0.6993 87DOPC C216 2847 3.315 4.819 6.636 -0.2917 0.1600 -0.5630 87DOPC H16R 2848 3.308 4.716 6.593 1.0468 -0.5671 0.8767 87DOPC H16S 2849 3.408 4.819 6.697 -1.0773 -2.4866 0.7890 87DOPC C217 2850 3.335 4.919 6.524 0.8218 0.5689 0.7372 87DOPC H17R 2851 3.354 5.016 6.574 -0.3479 -0.6413 3.7378 87DOPC H17S 2852 3.237 4.929 6.472 1.5905 0.5896 -0.7937 87DOPC C218 2853 3.442 4.872 6.426 0.3987 -0.1480 -0.1083 87DOPC H18R 2854 3.540 4.881 6.476 -0.0929 -0.4703 0.9282 87DOPC H18S 2855 3.445 4.922 6.327 3.3041 2.7397 1.2608 87DOPC H18T 2856 3.430 4.763 6.406 1.4954 -0.5376 1.2241 87DOPC C33 2857 3.264 4.769 8.088 0.2139 -0.4280 0.2020 87DOPC H3X 2858 3.360 4.756 8.033 -0.5127 1.5671 -1.7300 87DOPC H3Y 2859 3.245 4.879 8.093 1.5859 -0.1587 -0.0284 87DOPC C34 2860 3.162 4.691 7.998 0.4391 0.6640 -0.3157 87DOPC H4X 2861 3.177 4.719 7.892 1.6410 0.4576 -0.2179 87DOPC H4Y 2862 3.060 4.714 8.036 0.0761 -2.9618 1.3801 87DOPC C35 2863 3.175 4.536 8.010 0.8937 -0.1734 0.4222 87DOPC H5X 2864 3.093 4.485 7.954 2.3376 -2.7042 0.4437 87DOPC H5Y 2865 3.158 4.500 8.114 -5.0944 0.4814 0.0025 87DOPC C36 2866 3.301 4.467 7.950 0.0555 0.7570 0.4475 87DOPC H6X 2867 3.377 4.537 7.991 0.1399 1.2206 -0.4859 87DOPC H6Y 2868 3.305 4.362 7.985 -0.2301 0.0065 -1.6249 87DOPC C37 2869 3.296 4.447 7.800 -0.3067 -0.3113 0.6465 87DOPC H7X 2870 3.211 4.378 7.780 0.9079 -0.7633 -4.0627 87DOPC H7Y 2871 3.294 4.539 7.737 1.0149 1.6233 3.2186 87DOPC C38 2872 3.428 4.380 7.744 -0.1352 0.2074 -0.2718 87DOPC H8X 2873 3.445 4.288 7.804 -0.3537 0.4387 0.1513 87DOPC H8Y 2874 3.515 4.440 7.778 -0.0165 -0.0379 -0.1394 87DOPC C39 2875 3.406 4.353 7.600 -0.0778 0.2185 -0.1683 87DOPC H9X 2876 3.361 4.439 7.550 3.6448 0.6770 -3.1337 87DOPC C310 2877 3.414 4.240 7.531 0.4713 0.4426 0.1574 87DOPC H10X 2878 3.420 4.252 7.422 0.0140 -3.0628 -0.3537 87DOPC C311 2879 3.467 4.109 7.578 0.4598 0.1681 -0.4110 87DOPC H11X 2880 3.558 4.128 7.639 2.1808 -2.7675 -1.8357 87DOPC H11Y 2881 3.489 4.051 7.486 -0.7952 1.2792 -1.4496 87DOPC C312 2882 3.369 4.029 7.671 -0.5675 0.2164 0.5000 87DOPC H12X 2883 3.287 3.991 7.607 -0.2116 1.8954 -1.0381 87DOPC H12Y 2884 3.326 4.085 7.756 -1.9533 -1.7964 1.2056 87DOPC C313 2885 3.435 3.900 7.737 0.2802 0.1425 -0.1969 87DOPC H13X 2886 3.503 3.935 7.818 0.1982 -2.0849 0.9020 87DOPC H13Y 2887 3.361 3.841 7.795 1.2522 -1.1269 -0.2197 87DOPC C314 2888 3.514 3.809 7.642 0.2161 -0.1748 -0.7025 87DOPC H14X 2889 3.587 3.876 7.591 0.7186 1.2006 1.6850 87DOPC H14Y 2890 3.570 3.730 7.696 -0.4117 -2.0969 -2.6907 87DOPC C315 2891 3.422 3.744 7.541 -0.4042 0.7551 -0.1364 87DOPC H15X 2892 3.334 3.810 7.523 -1.1054 0.1085 0.8262 87DOPC H15Y 2893 3.397 3.650 7.594 1.1290 0.2899 -0.2097 87DOPC C316 2894 3.498 3.711 7.416 -0.4684 0.6136 -0.6444 87DOPC H16X 2895 3.549 3.799 7.371 -0.5128 0.7335 -0.4625 87DOPC H16Y 2896 3.577 3.641 7.449 -0.7921 -0.1924 -1.5338 87DOPC C317 2897 3.411 3.638 7.309 -0.3763 0.5180 0.1446 87DOPC H17X 2898 3.343 3.718 7.273 0.4467 1.0465 -0.2823 87DOPC H17Y 2899 3.482 3.612 7.227 0.1091 0.4929 0.5711 87DOPC C318 2900 3.343 3.512 7.361 -0.1260 0.5899 0.3842 87DOPC H18X 2901 3.311 3.455 7.271 -2.1540 0.2131 1.2910 87DOPC H18Y 2902 3.411 3.455 7.427 -0.5710 -0.6660 -0.2014 87DOPC H18Z 2903 3.248 3.540 7.411 -0.6353 4.1294 -2.1278 88DOPC N 2904 5.334 5.831 8.433 -0.3521 -0.4651 -0.5882 88DOPC C12 2905 5.299 5.847 8.287 0.1570 0.2941 -0.5351 88DOPC H12A 2906 5.193 5.829 8.274 0.2987 -2.0185 0.8533 88DOPC H12B 2907 5.328 5.752 8.244 -2.8749 -0.5965 -0.8470 88DOPC C13 2908 5.478 5.846 8.457 0.2236 0.0646 -0.3381 88DOPC H13A 2909 5.508 5.808 8.553 0.4079 2.4345 0.6224 88DOPC H13B 2910 5.531 5.794 8.379 -2.0803 -2.1640 -0.5532 88DOPC H13C 2911 5.520 5.945 8.458 0.8451 -0.1350 2.4141 88DOPC C14 2912 5.281 5.697 8.479 0.0736 0.0595 0.1771 88DOPC H14A 2913 5.173 5.696 8.477 -0.0198 2.5730 -1.7293 88DOPC H14B 2914 5.322 5.628 8.408 -0.9861 0.4460 -0.8395 88DOPC H14C 2915 5.317 5.676 8.579 -0.1066 1.0918 0.4716 88DOPC C15 2916 5.257 5.936 8.513 0.4345 0.2591 0.0342 88DOPC H15A 2917 5.284 5.931 8.617 1.2014 -1.0471 -0.2080 88DOPC H15B 2918 5.152 5.912 8.521 0.7976 -1.3217 0.3988 88DOPC H15C 2919 5.266 6.029 8.458 1.2520 0.3849 0.3596 88DOPC C11 2920 5.358 5.966 8.201 0.1368 -0.0394 0.2304 88DOPC H11A 2921 5.310 5.957 8.102 -1.6532 1.1642 0.9488 88DOPC H11B 2922 5.340 6.061 8.255 -2.1500 -0.9236 1.1529 88DOPC P 2923 5.559 5.852 8.078 0.3002 -0.1884 0.1391 88DOPC O13 2924 5.498 5.722 8.089 -0.1708 -0.1519 -0.7160 88DOPC O14 2925 5.704 5.853 8.097 0.0076 -0.2127 -0.0111 88DOPC O12 2926 5.502 5.959 8.188 -0.1443 -0.4624 0.2196 88DOPC O11 2927 5.523 5.906 7.934 0.2662 0.2420 -0.0572 88DOPC C1 2928 5.541 6.045 7.907 -0.1677 0.2534 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3104 2.189 3.340 6.954 -0.5952 0.4388 -0.3816 89DOPC H9R 3105 2.253 3.253 6.932 -0.2610 0.4716 0.4146 89DOPC C210 3106 2.095 3.376 6.863 -0.0623 0.1168 -0.0197 89DOPC H10R 3107 2.081 3.302 6.784 -0.4428 0.0564 0.1031 89DOPC C211 3108 1.999 3.495 6.872 0.1497 0.2207 0.1215 89DOPC H11R 3109 2.011 3.554 6.966 0.2112 2.1159 -1.0117 89DOPC H11S 3110 1.896 3.454 6.867 -0.0477 0.7929 -0.6313 89DOPC C212 3111 2.010 3.594 6.756 0.2960 -0.5923 0.1125 89DOPC H12R 3112 2.118 3.619 6.746 0.7901 -2.1089 1.2579 89DOPC H12S 3113 1.958 3.686 6.789 -0.3047 -1.1803 0.8419 89DOPC C213 3114 1.948 3.547 6.626 0.1576 0.2276 -0.3435 89DOPC H13R 3115 1.846 3.508 6.644 1.0057 -1.5150 0.8529 89DOPC H13S 3116 2.006 3.463 6.582 -2.0036 -0.4168 -2.1721 89DOPC C214 3117 1.947 3.657 6.517 0.0137 0.2141 0.3490 89DOPC H14R 3118 2.051 3.671 6.482 0.2983 -0.1238 1.0513 89DOPC H14S 3119 1.898 3.753 6.545 1.1497 1.4411 -1.6289 89DOPC C215 3120 1.868 3.612 6.392 0.9289 -0.1047 -0.4498 89DOPC H15R 3121 1.762 3.600 6.421 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H12X 3297 2.294 6.195 7.283 0.0324 -0.8079 -0.6641 90DOPC H12Y 3298 2.405 6.117 7.412 0.9820 2.2984 1.9863 90DOPC C313 3299 2.494 6.160 7.225 -0.8166 -0.7212 0.2431 90DOPC H13X 3300 2.475 6.232 7.142 -0.8710 -0.4114 0.5239 90DOPC H13Y 3301 2.595 6.182 7.266 -0.9527 1.5535 -0.4779 90DOPC C314 3302 2.502 6.009 7.185 0.0456 -0.3027 0.3767 90DOPC H14X 3303 2.515 5.950 7.278 -0.4581 -0.9140 0.0723 90DOPC H14Y 3304 2.403 5.979 7.144 -0.2618 0.4178 0.5699 90DOPC C315 3305 2.610 5.975 7.078 0.3416 0.0218 -0.4655 90DOPC H15X 3306 2.621 5.866 7.059 -0.4867 -0.3888 1.1757 90DOPC H15Y 3307 2.699 6.011 7.133 -2.2716 2.7144 2.3708 90DOPC C316 3308 2.602 6.054 6.947 -0.0524 -0.1402 0.4058 90DOPC H16X 3309 2.518 6.031 6.878 0.5560 2.3893 -1.3173 90DOPC H16Y 3310 2.591 6.163 6.963 -0.6441 -0.3808 1.8598 90DOPC C317 3311 2.722 6.038 6.849 0.1245 -0.1833 0.9633 90DOPC H17X 3312 2.694 6.102 6.762 -0.2345 1.4923 2.2528 90DOPC H17Y 3313 2.817 6.054 6.904 0.6016 -0.1287 0.1449 90DOPC C318 3314 2.720 5.900 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92DOPC C212 3525 5.246 6.249 7.157 0.5669 0.0100 -0.6477 92DOPC H12R 3526 5.235 6.242 7.046 2.6475 -1.0701 -0.8339 92DOPC H12S 3527 5.343 6.202 7.183 1.6691 2.3694 -0.2356 92DOPC C213 3528 5.267 6.390 7.203 -0.4861 0.2097 -0.2574 92DOPC H13R 3529 5.338 6.432 7.128 0.1194 -3.6685 -2.0881 92DOPC H13S 3530 5.315 6.386 7.303 3.5171 -2.1052 -2.0408 92DOPC C214 3531 5.142 6.483 7.192 -1.2824 0.1805 -0.6557 92DOPC H14R 3532 5.141 6.587 7.229 -0.1485 -0.1525 0.3641 92DOPC H14S 3533 5.070 6.437 7.263 -0.5167 -0.9801 -0.5988 92DOPC C215 3534 5.080 6.481 7.050 -0.3183 -0.1280 0.1430 92DOPC H15R 3535 5.056 6.375 7.025 -1.7970 -0.5004 2.7196 92DOPC H15S 3536 5.159 6.507 6.976 -1.5998 -0.5588 -1.4290 92DOPC C216 3537 4.952 6.562 7.037 1.0868 0.3188 0.6138 92DOPC H16R 3538 4.952 6.662 7.085 -0.8954 0.3337 0.6806 92DOPC H16S 3539 4.882 6.498 7.095 -0.4302 0.1569 -1.2911 92DOPC C217 3540 4.901 6.576 6.891 -1.1382 0.3334 -0.1089 92DOPC H17R 3541 4.977 6.641 6.842 -1.3483 1.2405 0.7431 92DOPC H17S 3542 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94DOPC C33 3823 2.493 5.216 7.786 -0.1724 0.4885 0.1354 94DOPC H3X 3824 2.392 5.211 7.834 -1.2284 -0.2760 -2.0556 94DOPC H3Y 3825 2.560 5.172 7.863 -0.7618 1.2724 1.1237 94DOPC C34 3826 2.503 5.121 7.657 0.0327 0.4105 -0.3070 94DOPC H4X 3827 2.602 5.124 7.608 0.0152 -1.3915 -0.5131 94DOPC H4Y 3828 2.427 5.163 7.588 -1.8903 0.0156 1.4586 94DOPC C35 3829 2.469 4.977 7.705 -0.1504 0.5994 0.0174 94DOPC H5X 3830 2.367 4.996 7.746 -0.4736 -0.9224 -0.0376 94DOPC H5Y 3831 2.538 4.952 7.788 -1.8127 1.5148 1.7446 94DOPC C36 3832 2.488 4.870 7.595 -0.0874 0.2259 -0.1885 94DOPC H6X 3833 2.449 4.913 7.500 0.5418 -0.5901 -0.8322 94DOPC H6Y 3834 2.593 4.837 7.581 0.5465 1.1247 2.0096 94DOPC C37 3835 2.405 4.748 7.642 0.1963 -0.1279 -0.8178 94DOPC H7X 3836 2.449 4.685 7.722 -0.7558 -0.5839 -0.6367 94DOPC H7Y 3837 2.305 4.789 7.666 0.1189 0.4634 -2.0823 94DOPC C38 3838 2.364 4.652 7.529 -0.2838 -0.4601 0.5893 94DOPC H8X 3839 2.319 4.718 7.452 0.0756 -1.1130 -0.1962 94DOPC H8Y 3840 2.288 4.584 7.572 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H15X 3858 2.761 4.917 6.823 -0.0852 -1.0166 0.9989 94DOPC H15Y 3859 2.582 4.941 6.820 1.2535 1.4407 -2.1249 94DOPC C316 3860 2.661 4.846 6.653 0.4094 0.1810 0.7290 94DOPC H16X 3861 2.731 4.767 6.620 1.0946 0.6462 1.0539 94DOPC H16Y 3862 2.558 4.814 6.626 1.1408 0.4849 -2.9380 94DOPC C317 3863 2.680 4.972 6.567 -0.3537 0.2597 -0.2312 94DOPC H17X 3864 2.611 5.051 6.603 0.0059 0.5490 -0.1708 94DOPC H17Y 3865 2.780 5.014 6.590 -1.0828 2.2628 -0.4814 94DOPC C318 3866 2.660 4.965 6.415 -0.4360 -0.2641 0.1000 94DOPC H18X 3867 2.556 4.928 6.400 -0.7653 -0.3513 2.2351 94DOPC H18Y 3868 2.679 5.061 6.362 -0.4669 -0.8769 -1.0517 94DOPC H18Z 3869 2.727 4.894 6.362 -1.1218 -1.3010 0.5816 95DOPC N 3870 3.877 10.873 8.745 -0.5825 0.4033 -0.1890 95DOPC C12 3871 3.772 10.827 8.642 -0.4956 -0.2299 0.2927 95DOPC H12A 3872 3.759 10.720 8.642 -0.7347 -0.2721 -2.5269 95DOPC H12B 3873 3.808 10.848 8.543 2.2556 -2.8450 0.6012 95DOPC C13 3874 3.903 11.024 8.733 -0.4298 0.2504 0.2095 95DOPC H13A 3875 3.983 11.057 8.798 2.1096 -3.4912 -0.6771 95DOPC H13B 3876 3.942 11.046 8.634 -3.1775 0.9793 -0.8165 95DOPC H13C 3877 3.816 11.086 8.745 -0.8159 -0.0141 -1.0404 95DOPC C14 3878 4.004 10.792 8.715 -0.3441 0.0787 0.3003 95DOPC H14A 3879 3.977 10.688 8.705 0.2606 -0.0918 0.3919 95DOPC H14B 3880 4.046 10.824 8.621 0.6565 -1.5531 0.1592 95DOPC H14C 3881 4.075 10.802 8.795 -0.7270 0.4767 0.5969 95DOPC C15 3882 3.834 10.844 8.885 -0.6805 -1.1195 0.2277 95DOPC H15A 3883 3.817 10.739 8.903 -0.5138 -0.6768 3.6494 95DOPC H15B 3884 3.742 10.896 8.905 0.0400 0.4363 -0.3135 95DOPC H15C 3885 3.912 10.881 8.950 -2.1916 0.4008 1.2700 95DOPC C11 3886 3.631 10.887 8.666 0.6696 0.2206 -0.2408 95DOPC H11A 3887 3.595 10.862 8.768 -0.4442 -1.0762 -0.9206 95DOPC H11B 3888 3.638 10.997 8.653 -3.5134 0.4724 -1.7591 95DOPC P 3889 3.492 10.698 8.558 0.0697 0.5375 -0.2488 95DOPC O13 3890 3.366 10.690 8.631 0.1278 0.4921 0.5213 95DOPC O14 3891 3.606 10.610 8.587 0.3052 -0.3950 -0.6885 95DOPC O12 3892 3.537 10.854 8.561 0.2928 0.5004 0.1874 95DOPC O11 3893 3.457 10.694 8.400 -0.3977 0.3829 -0.7293 95DOPC C1 3894 3.562 10.709 8.308 -0.4679 -0.4780 0.5128 95DOPC HA 3895 3.658 10.752 8.344 1.0352 -0.4820 -2.9915 95DOPC HB 3896 3.533 10.790 8.238 0.8876 1.0760 1.6714 95DOPC C2 3897 3.602 10.579 8.235 0.2700 0.1878 0.1820 95DOPC HS 3898 3.643 10.513 8.315 -0.8515 -0.1096 0.5344 95DOPC O21 3899 3.697 10.613 8.133 -0.3590 0.2056 0.1770 95DOPC C21 3900 3.741 10.501 8.079 0.3080 -0.8989 -0.2543 95DOPC O22 3901 3.727 10.390 8.125 0.1991 0.3420 -0.5131 95DOPC C22 3902 3.801 10.533 7.949 -0.3625 0.3243 0.3396 95DOPC H2R 3903 3.895 10.592 7.961 0.4726 -0.3127 -2.3497 95DOPC H2S 3904 3.735 10.594 7.883 -0.0052 -1.0629 -1.3704 95DOPC C3 3905 3.473 10.516 8.170 0.1112 0.3468 0.1649 95DOPC HX 3906 3.399 10.516 8.253 -0.2607 0.9384 -0.1556 95DOPC HY 3907 3.496 10.414 8.135 0.9909 0.2898 0.8700 95DOPC O31 3908 3.426 10.596 8.064 0.1688 0.1746 0.1653 95DOPC C31 3909 3.304 10.654 8.072 -0.0268 -0.4502 -0.6234 95DOPC O32 3910 3.230 10.639 8.171 0.5450 0.4438 0.5913 95DOPC C32 3911 3.285 10.746 7.945 -0.2191 0.2236 -0.6240 95DOPC H2X 3912 3.383 10.797 7.932 0.3779 -1.0627 -1.4155 95DOPC H2Y 3913 3.278 10.687 7.851 1.2015 -1.9959 0.5725 95DOPC C23 3914 3.841 10.404 7.877 -0.2700 0.5472 0.1062 95DOPC H3R 3915 3.755 10.336 7.861 -0.6938 0.9987 0.4377 95DOPC H3S 3916 3.919 10.347 7.933 0.9977 0.8605 -1.3032 95DOPC C24 3917 3.901 10.421 7.737 0.3368 -0.2100 -0.5346 95DOPC H4R 3918 3.984 10.496 7.736 -0.2275 0.4247 -0.4576 95DOPC H4S 3919 3.837 10.475 7.664 2.1005 -0.7164 -2.5520 95DOPC C25 3920 3.940 10.286 7.685 0.4291 -0.1556 0.0820 95DOPC H5R 3921 3.848 10.224 7.690 0.9099 -0.8168 1.1182 95DOPC H5S 3922 4.019 10.248 7.752 0.4775 1.6849 1.1470 95DOPC C26 3923 3.987 10.294 7.542 -0.3671 0.2824 0.3648 95DOPC H6R 3924 3.915 10.341 7.471 0.0680 -2.3035 -1.9370 95DOPC H6S 3925 4.006 10.188 7.516 2.4890 0.3230 1.8997 95DOPC C27 3926 4.129 10.358 7.526 -0.2822 0.2769 0.5367 95DOPC H7R 3927 4.207 10.295 7.574 0.3842 -0.0052 -0.8600 95DOPC H7S 3928 4.130 10.462 7.567 0.3190 0.6479 -0.3905 95DOPC C28 3929 4.171 10.377 7.380 -0.1858 -0.6837 0.4593 95DOPC H8R 3930 4.182 10.279 7.328 0.3343 0.7072 -2.2150 95DOPC H8S 3931 4.270 10.428 7.381 -0.0784 -0.8870 0.9710 95DOPC C29 3932 4.087 10.461 7.289 0.0066 -0.2642 -0.1381 95DOPC H9R 3933 4.077 10.562 7.332 0.0227 -0.9036 1.4173 95DOPC C210 3934 4.028 10.432 7.173 0.3802 0.1608 -0.2003 95DOPC H10R 3935 3.983 10.520 7.125 0.6641 1.0035 1.0180 95DOPC C211 3936 4.011 10.300 7.097 -0.7464 0.7739 0.0293 95DOPC H11R 3937 3.919 10.306 7.035 -1.2215 0.5988 0.7070 95DOPC H11S 3938 4.015 10.211 7.164 -0.5291 0.3827 -0.4974 95DOPC C212 3939 4.125 10.295 6.991 0.4085 -0.2415 -0.2429 95DOPC H12R 3940 4.116 10.191 6.956 0.0459 -0.8392 1.5003 95DOPC H12S 3941 4.227 10.300 7.035 1.3504 -1.3905 -2.1595 95DOPC C213 3942 4.110 10.400 6.884 -0.2580 -0.3223 0.5518 95DOPC H13R 3943 4.100 10.505 6.921 0.2252 -0.3824 0.8484 95DOPC H13S 3944 4.021 10.377 6.820 1.0743 1.1769 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95DOPC H3X 3962 3.196 10.904 8.072 1.5422 0.6198 -0.0120 95DOPC H3Y 3963 3.076 10.793 7.995 1.0813 -0.5618 -1.8272 95DOPC C34 3964 3.165 10.956 7.870 0.0578 0.2436 -1.0295 95DOPC H4X 3965 3.268 10.995 7.854 0.3975 0.4046 1.1767 95DOPC H4Y 3966 3.103 11.039 7.910 2.5739 1.1371 1.4319 95DOPC C35 3967 3.095 10.913 7.743 0.5955 0.0555 -0.4423 95DOPC H5X 3968 3.012 10.853 7.785 2.8162 -2.6312 0.4419 95DOPC H5Y 3969 3.162 10.843 7.688 -0.1373 -1.3959 0.4555 95DOPC C36 3970 3.059 11.029 7.655 -0.2801 -0.1614 0.2551 95DOPC H6X 3971 2.957 11.062 7.686 -0.9454 0.8327 -2.6761 95DOPC H6Y 3972 3.125 11.116 7.676 2.5680 -1.5179 -2.3874 95DOPC C37 3973 3.041 10.995 7.507 -0.7051 0.7175 0.0570 95DOPC H7X 3974 3.138 10.977 7.455 0.4080 1.8132 1.6567 95DOPC H7Y 3975 2.978 10.905 7.494 -1.2117 1.1106 -0.1938 95DOPC C38 3976 2.982 11.111 7.426 -0.2735 0.4424 -0.2077 95DOPC H8X 3977 3.038 11.112 7.330 0.9808 0.2689 0.5060 95DOPC H8Y 3978 3.006 11.207 7.475 -0.4341 -1.2441 3.5543 95DOPC C39 3979 2.828 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97DOPC H14S 4223 10.997 5.898 7.413 -1.8232 -0.5312 0.5338 97DOPC C215 4224 11.044 5.793 7.598 -0.0245 0.1222 -0.3849 97DOPC H15R 4225 11.079 5.694 7.636 1.5183 1.1544 1.0128 97DOPC H15S 4226 10.938 5.802 7.631 -0.4850 0.4179 -1.8824 97DOPC C216 4227 11.117 5.911 7.676 -0.6558 0.3134 0.3232 97DOPC H16R 4228 11.073 6.007 7.641 2.1182 1.8114 0.6213 97DOPC H16S 4229 11.223 5.919 7.643 -0.5173 1.8242 1.0939 97DOPC C217 4230 11.133 5.888 7.831 0.1455 0.0610 0.0723 97DOPC H17R 4231 11.182 5.791 7.852 1.1256 0.7837 1.2825 97DOPC H17S 4232 11.028 5.892 7.865 1.0980 0.8521 3.1953 97DOPC C218 4233 11.225 5.992 7.902 0.4243 -0.0933 -0.4403 97DOPC H18R 4234 11.331 5.988 7.871 0.6901 -0.8482 0.5188 97DOPC H18S 4235 11.219 5.958 8.008 1.5485 0.3195 -0.2287 97DOPC H18T 4236 11.178 6.093 7.899 -1.6767 -1.0275 -1.2084 97DOPC C33 4237 11.749 5.916 7.711 -0.0553 0.4435 0.0793 97DOPC H3X 4238 11.832 5.843 7.719 1.7068 2.5051 1.6587 97DOPC H3Y 4239 11.774 6.004 7.774 -0.0922 0.4321 0.1099 97DOPC C34 4240 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97DOPC H16X 4275 0.162 5.387 7.641 1.2845 0.9696 0.6093 97DOPC H16Y 4276 0.135 5.511 7.770 0.3284 0.5739 -0.6173 97DOPC C317 4277 11.869 5.441 7.681 0.4619 0.7758 0.3490 97DOPC H17X 4278 11.812 5.536 7.692 0.7461 1.0557 -0.4654 97DOPC H17Y 4279 11.837 5.400 7.583 -0.7849 1.5355 0.4254 97DOPC C318 4280 11.833 5.347 7.795 0.4775 -0.1609 0.4016 97DOPC H18X 4281 11.858 5.402 7.889 0.3401 -1.2469 1.0917 97DOPC H18Y 4282 11.727 5.317 7.803 0.8078 -1.4360 0.2763 97DOPC H18Z 4283 11.898 5.257 7.790 0.9132 0.1973 -0.5254 98DOPC N 4284 0.180 3.768 7.898 -0.2898 0.5670 -0.3210 98DOPC C12 4285 0.220 3.640 7.825 -0.0329 0.3637 0.2798 98DOPC H12A 4286 0.270 3.663 7.732 -0.8672 0.5547 -0.1265 98DOPC H12B 4287 0.132 3.583 7.800 1.3343 -1.0721 -1.5084 98DOPC C13 4288 0.077 3.839 7.819 0.1904 -1.0351 -0.0424 98DOPC H13A 4289 0.066 3.943 7.847 0.9539 -0.4824 -1.6998 98DOPC H13B 4290 0.109 3.846 7.716 -0.8339 -1.5666 -0.4081 98DOPC H13C 4291 -0.022 3.796 7.825 -1.6450 2.8050 0.7971 98DOPC C14 4292 0.307 3.851 7.906 0.5555 -0.5632 -0.2501 98DOPC H14A 4293 0.284 3.952 7.938 -1.3683 -1.6642 2.1642 98DOPC H14B 4294 0.374 3.802 7.974 -0.4339 -0.2920 0.9436 98DOPC H14C 4295 0.351 3.848 7.807 -1.7495 1.5170 -1.4849 98DOPC C15 4296 0.139 3.729 8.037 0.3054 -0.7780 0.2181 98DOPC H15A 4297 0.067 3.648 8.029 -0.1709 -0.5291 1.6445 98DOPC H15B 4298 0.093 3.813 8.086 -0.5570 -1.6330 0.9230 98DOPC H15C 4299 0.222 3.695 8.098 -0.4540 -0.4946 1.4381 98DOPC C11 4300 0.317 3.548 7.906 0.7321 -0.2603 -0.2329 98DOPC H11A 4301 0.264 3.524 8.000 0.4905 0.6080 -0.1368 98DOPC H11B 4302 0.334 3.456 7.847 -0.6165 0.3846 -1.7013 98DOPC P 4303 0.544 3.582 8.045 0.6176 -0.2339 -0.1339 98DOPC O13 4304 0.476 3.616 8.171 -0.1184 -0.0166 0.2571 98DOPC O14 4305 0.660 3.664 8.014 0.0509 0.1586 0.0168 98DOPC O12 4306 0.445 3.608 7.924 -0.1688 0.3136 0.0662 98DOPC O11 4307 0.565 3.433 8.036 0.0174 -0.7535 -0.3641 98DOPC C1 4308 0.706 3.381 8.032 0.1158 -0.7055 0.3452 98DOPC HA 4309 0.707 3.272 8.055 -0.3145 -1.0636 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0.2258 -1.1493 -0.9225 98DOPC C23 4328 0.463 3.411 7.470 0.5282 -0.2834 -0.3283 98DOPC H3R 4329 0.373 3.362 7.428 -1.1292 1.0746 1.4259 98DOPC H3S 4330 0.540 3.382 7.396 0.3223 1.0087 -1.0820 98DOPC C24 4331 0.434 3.563 7.473 -0.5499 0.8383 -0.1844 98DOPC H4R 4332 0.537 3.598 7.494 0.2947 -1.7284 0.2478 98DOPC H4S 4333 0.374 3.601 7.559 -0.6316 -0.7705 0.4999 98DOPC C25 4334 0.384 3.629 7.345 0.1561 -0.3633 0.5258 98DOPC H5R 4335 0.283 3.598 7.311 0.1952 1.3797 -1.3258 98DOPC H5S 4336 0.450 3.599 7.261 -1.1150 1.5794 -1.2676 98DOPC C26 4337 0.374 3.780 7.357 -0.2382 0.0683 0.3941 98DOPC H6R 4338 0.476 3.816 7.383 -0.4388 0.5766 0.4889 98DOPC H6S 4339 0.305 3.798 7.442 -1.6243 -0.1441 -0.6565 98DOPC C27 4340 0.326 3.863 7.233 -0.5980 0.0759 -0.2365 98DOPC H7R 4341 0.243 3.810 7.181 1.8038 -2.0735 -2.1979 98DOPC H7S 4342 0.404 3.850 7.154 1.4092 1.5170 1.4046 98DOPC C28 4343 0.290 4.010 7.274 0.8599 0.3885 0.1506 98DOPC H8R 4344 0.387 4.064 7.279 1.9008 -1.2824 -0.8566 98DOPC H8S 4345 0.239 3.994 7.371 0.2184 -0.3618 -0.2894 98DOPC C29 4346 0.196 4.069 7.171 -0.2865 0.0714 0.9680 98DOPC H9R 4347 0.233 4.076 7.067 -1.9540 0.3278 0.3702 98DOPC C210 4348 0.081 4.127 7.203 0.2272 0.4318 -0.5493 98DOPC H10R 4349 0.013 4.155 7.122 -2.9433 -0.0628 1.7303 98DOPC C211 4350 0.026 4.135 7.340 0.1567 -0.6745 -0.9858 98DOPC H11R 4351 -0.014 4.235 7.368 -0.1894 -0.9814 -0.3664 98DOPC H11S 4352 0.098 4.128 7.425 0.3563 -0.4054 -1.1281 98DOPC C212 4353 11.826 4.031 7.371 0.1363 0.1091 0.1906 98DOPC H12R 4354 11.787 4.066 7.470 -1.3026 1.6558 -0.8473 98DOPC H12S 4355 11.875 3.932 7.366 -0.2440 -0.2010 1.9291 98DOPC C213 4356 11.694 4.041 7.284 -0.0740 0.2588 0.1990 98DOPC H13R 4357 11.647 3.941 7.288 1.7581 -0.7368 -1.6131 98DOPC H13S 4358 11.721 4.074 7.181 -0.3981 1.8040 0.5778 98DOPC C214 4359 11.586 4.137 7.343 -0.2547 0.2362 0.6878 98DOPC H14R 4360 11.632 4.237 7.360 1.1771 -0.3845 0.6199 98DOPC H14S 4361 11.561 4.098 7.443 1.4480 1.1464 1.5119 98DOPC C215 4362 11.466 4.153 7.241 0.4301 -0.3855 -0.0336 98DOPC H15R 4363 11.500 4.196 7.145 -2.0645 2.3802 0.1729 98DOPC H15S 4364 11.391 4.226 7.279 -0.8195 -0.9639 -1.3080 98DOPC C216 4365 11.380 4.025 7.223 -0.1263 -0.0792 0.3999 98DOPC H16R 4366 11.436 3.937 7.185 -2.3588 -0.1900 -3.0977 98DOPC H16S 4367 11.313 4.051 7.137 2.1462 0.5390 -1.2922 98DOPC C217 4368 11.298 4.002 7.356 0.4993 0.3758 -0.7199 98DOPC H17R 4369 11.274 4.102 7.399 0.0088 0.0991 -0.3426 98DOPC H17S 4370 11.364 3.959 7.434 1.1664 1.8475 -0.4386 98DOPC C218 4371 11.169 3.923 7.326 -0.7937 0.3770 -0.0015 98DOPC H18R 4372 11.198 3.821 7.294 0.0906 0.7815 -0.5460 98DOPC H18S 4373 11.112 3.967 7.241 1.1017 -1.4170 -2.3378 98DOPC H18T 4374 11.092 3.922 7.406 1.4885 1.3546 2.3600 98DOPC C33 4375 1.216 3.397 7.552 0.7089 -0.1041 0.0816 98DOPC H3X 4376 1.284 3.360 7.632 0.3666 -0.7091 0.0991 98DOPC H3Y 4377 1.209 3.507 7.561 1.9233 0.1651 -1.7773 98DOPC C34 4378 1.292 3.370 7.416 0.0730 -0.4392 0.1659 98DOPC H4X 4379 1.336 3.268 7.425 -1.2221 -1.0050 0.3537 98DOPC H4Y 4380 1.368 3.450 7.406 2.0250 -1.9574 1.9138 98DOPC C35 4381 1.193 3.383 7.301 -0.0815 0.2044 0.0477 98DOPC H5X 4382 1.148 3.483 7.316 1.1753 0.5157 2.1266 98DOPC H5Y 4383 1.112 3.307 7.310 0.8185 -0.9007 -0.8151 98DOPC C36 4384 1.250 3.357 7.169 -0.1743 0.6480 0.1039 98DOPC H6X 4385 1.354 3.390 7.150 -0.8890 1.4463 -3.1234 98DOPC H6Y 4386 1.254 3.247 7.157 1.8692 0.2562 3.3382 98DOPC C37 4387 1.174 3.419 7.050 0.7865 -0.8748 0.1121 98DOPC H7X 4388 1.208 3.377 6.953 0.1227 -1.6085 0.1803 98DOPC H7Y 4389 1.063 3.420 7.062 0.8460 1.7690 1.1748 98DOPC C38 4390 1.207 3.573 7.023 -0.5962 -0.2479 -1.2660 98DOPC H8X 4391 1.187 3.626 7.118 -1.4764 -0.9502 -1.0488 98DOPC H8Y 4392 1.129 3.608 6.951 -1.8139 2.4911 1.1865 98DOPC C39 4393 1.345 3.604 6.959 0.2085 0.2386 -0.3680 98DOPC H9X 4394 1.389 3.514 6.912 1.5029 0.0030 1.2250 98DOPC C310 4395 1.408 3.726 6.969 0.5735 0.0692 0.2444 98DOPC H10X 4396 1.506 3.741 6.921 0.3500 2.8897 0.5266 98DOPC C311 4397 1.361 3.853 7.041 1.2423 -0.5195 -0.6526 98DOPC H11X 4398 1.250 3.862 7.037 1.2778 0.4241 0.2337 98DOPC H11Y 4399 1.397 3.947 6.995 -0.3243 0.7059 0.4930 98DOPC C312 4400 1.387 3.855 7.191 0.2635 -0.1088 0.0930 98DOPC H12X 4401 1.494 3.861 7.224 0.5561 -3.1070 -0.0694 98DOPC H12Y 4402 1.359 3.760 7.240 -0.2492 0.1288 0.2724 98DOPC C313 4403 1.298 3.964 7.253 -0.3920 0.1051 -0.1765 98DOPC H13X 4404 1.325 4.068 7.224 -1.0284 0.6696 1.1062 98DOPC H13Y 4405 1.194 3.937 7.226 -0.4918 0.3988 -0.0944 98DOPC C314 4406 1.320 3.967 7.407 0.2766 0.0356 0.4406 98DOPC H14X 4407 1.326 3.861 7.439 -2.4003 0.1017 1.4613 98DOPC H14Y 4408 1.418 4.012 7.430 0.4401 0.0710 -0.2857 98DOPC C315 4409 1.208 4.028 7.490 0.0212 -0.1531 0.4940 98DOPC H15X 4410 1.115 3.969 7.476 0.3004 -0.3428 -0.7015 98DOPC H15Y 4411 1.177 4.121 7.437 1.8238 0.5174 0.5430 98DOPC C316 4412 1.235 4.049 7.643 -0.0607 -1.0668 0.5820 98DOPC H16X 4413 1.267 3.950 7.681 1.8095 -0.1559 1.4978 98DOPC H16Y 4414 1.320 4.120 7.639 1.3142 -2.7248 -0.5950 98DOPC C317 4415 1.115 4.102 7.716 -0.1414 0.1388 1.3592 98DOPC H17X 4416 1.086 4.200 7.672 -1.5528 -0.0724 1.7566 98DOPC H17Y 4417 1.026 4.037 7.703 -0.0898 0.2552 0.3858 98DOPC C318 4418 1.140 4.123 7.866 -0.3042 0.5881 0.1082 98DOPC H18X 4419 1.165 4.020 7.900 2.0057 0.2696 -2.2151 98DOPC H18Y 4420 1.235 4.178 7.881 -0.5539 0.7944 1.0165 98DOPC H18Z 4421 1.056 4.170 7.921 -0.9125 -1.6209 1.2097 99DOPC N 4422 11.760 4.584 8.680 -0.0668 -0.6129 -0.1019 99DOPC C12 4423 11.730 4.546 8.538 -0.3117 0.1839 -0.7204 99DOPC H12A 4424 11.624 4.527 8.547 -0.4398 1.7125 2.2709 99DOPC H12B 4425 11.782 4.457 8.504 -0.1672 0.4339 -1.1708 99DOPC C13 4426 11.667 4.684 8.734 0.6299 0.8940 -0.0920 99DOPC H13A 4427 11.656 4.762 8.661 3.7324 0.5068 -1.1204 99DOPC H13B 4428 11.569 4.637 8.739 0.9641 0.3135 3.4324 99DOPC H13C 4429 11.696 4.729 8.827 -0.0310 2.8339 -0.7855 99DOPC C14 4430 -0.023 4.644 8.697 0.3782 -0.0850 0.8594 99DOPC H14A 4431 -0.022 4.741 8.650 -1.0174 -0.7403 -0.6264 99DOPC H14B 4432 -0.001 4.650 8.803 -1.8377 2.8823 1.2750 99DOPC H14C 4433 0.055 4.583 8.655 0.0174 0.4759 -0.6860 99DOPC C15 4434 11.747 4.462 8.773 -0.3849 0.0356 0.5569 99DOPC H15A 4435 11.729 4.492 8.875 2.1376 0.2011 1.0142 99DOPC H15B 4436 11.834 4.399 8.767 -0.8276 -0.4618 -1.6739 99DOPC H15C 4437 11.659 4.405 8.747 0.4192 -2.1779 2.3701 99DOPC C11 4438 11.764 4.659 8.436 0.1539 -0.5846 -0.8737 99DOPC H11A 4439 11.866 4.702 8.447 0.3475 -0.8841 -1.4823 99DOPC H11B 4440 11.777 4.628 8.330 -1.0938 0.2025 -1.2880 99DOPC P 4441 11.524 4.759 8.401 0.4938 0.0941 -0.1559 99DOPC O13 4442 11.433 4.852 8.476 0.2453 0.1482 0.0457 99DOPC O14 4443 11.479 4.624 8.408 -0.1266 0.4939 0.0722 99DOPC O12 4444 11.674 4.774 8.453 0.1696 -0.7916 0.4264 99DOPC O11 4445 11.515 4.812 8.256 -0.1947 0.0666 -0.0512 99DOPC C1 4446 11.544 4.710 8.152 -0.7655 -0.5416 0.1625 99DOPC HA 4447 11.451 4.654 8.127 -0.9844 0.4293 -1.3756 99DOPC HB 4448 11.615 4.634 8.190 1.8600 1.9824 0.6520 99DOPC C2 4449 11.607 4.788 8.033 -0.2842 0.3069 -0.2581 99DOPC HS 4450 11.704 4.826 8.072 0.0107 -1.1724 0.5473 99DOPC O21 4451 11.514 4.886 7.991 0.1831 0.7109 0.0269 99DOPC C21 4452 11.547 5.011 8.032 -0.0261 -0.1971 -0.0893 99DOPC O22 4453 11.630 5.036 8.116 -0.7829 0.2017 -0.3944 99DOPC C22 4454 11.451 5.106 7.967 -0.2796 -0.4537 -0.3226 99DOPC H2R 4455 11.508 5.198 7.942 -0.9995 -0.0745 -0.5922 99DOPC H2S 4456 11.378 5.132 8.047 1.7373 -1.4042 1.9566 99DOPC C3 4457 11.627 4.686 7.920 -0.0723 0.4527 0.0616 99DOPC HX 4458 11.523 4.664 7.889 -0.8287 2.5749 0.8841 99DOPC HY 4459 11.673 4.590 7.949 -1.3351 -1.2191 -2.9798 99DOPC O31 4460 11.680 4.754 7.804 0.0320 -0.3203 0.3338 99DOPC C31 4461 11.810 4.721 7.784 -0.1233 0.0613 -0.0448 99DOPC O32 4462 11.878 4.639 7.848 0.3780 0.2590 -0.4586 99DOPC C32 4463 11.869 4.819 7.679 0.4720 0.1928 -0.5198 99DOPC H2X 4464 11.869 4.773 7.578 0.2592 1.1017 -0.9465 99DOPC H2Y 4465 11.791 4.895 7.656 1.1954 0.6171 -1.6765 99DOPC C23 4466 11.381 5.055 7.835 0.0873 0.0667 -0.0803 99DOPC H3R 4467 11.313 5.134 7.797 -0.5100 1.6902 3.9375 99DOPC H3S 4468 11.310 4.970 7.841 1.4619 -1.1298 -0.2350 99DOPC C24 4469 11.484 5.009 7.722 -0.0860 -0.9296 -0.5386 99DOPC H4R 4470 11.494 4.899 7.718 0.9689 -1.0100 2.2302 99DOPC H4S 4471 11.583 5.057 7.741 0.5474 -1.7789 -1.5925 99DOPC C25 4472 11.447 5.046 7.580 0.1372 0.4117 0.4609 99DOPC H5R 4473 11.409 5.150 7.579 -0.3409 0.2778 1.7950 99DOPC H5S 4474 11.388 4.971 7.523 1.1288 1.8411 -2.6038 99DOPC C26 4475 11.569 5.053 7.482 -0.4648 0.9948 -0.4390 99DOPC H6R 4476 11.628 4.959 7.483 0.6703 1.6830 -0.9528 99DOPC H6S 4477 11.625 5.141 7.520 1.2404 0.2836 -1.2133 99DOPC C27 4478 11.544 5.079 7.336 0.4867 0.2435 -0.2863 99DOPC H7R 4479 11.501 5.181 7.325 1.5461 0.6633 -0.6752 99DOPC H7S 4480 11.470 5.007 7.295 0.6236 -0.2620 0.3469 99DOPC C28 4481 11.676 5.073 7.253 0.0171 -0.2655 0.0573 99DOPC H8R 4482 11.718 4.970 7.255 1.6430 0.3776 1.2315 99DOPC H8S 4483 11.747 5.143 7.302 -0.6207 -0.2561 0.9930 99DOPC C29 4484 11.661 5.104 7.113 0.3804 -0.0417 0.3979 99DOPC H9R 4485 11.616 5.030 7.045 -0.9290 -0.6240 1.8363 99DOPC C210 4486 11.694 5.217 7.049 1.0586 -0.1820 0.6874 99DOPC H10R 4487 11.663 5.229 6.945 0.3450 1.1379 1.0393 99DOPC C211 4488 11.760 5.337 7.121 0.0721 0.1808 0.7124 99DOPC H11R 4489 11.719 5.354 7.223 2.9865 3.0328 1.5784 99DOPC H11S 4490 11.729 5.429 7.068 0.4929 -0.9010 -1.5086 99DOPC C212 4491 -0.008 5.341 7.112 -0.4561 0.0028 0.4776 99DOPC H12R 4492 0.030 5.244 7.149 0.8015 1.0509 2.0911 99DOPC H12S 4493 0.041 5.418 7.176 -3.0664 0.3956 2.1457 99DOPC C213 4494 0.033 5.357 6.964 -0.1453 -0.5231 -0.4944 99DOPC H13R 4495 -0.028 5.442 6.925 -2.3233 -1.7089 0.1656 99DOPC H13S 4496 0.017 5.256 6.919 0.8113 -1.1625 0.5601 99DOPC C214 4497 0.178 5.391 6.956 -0.1433 -0.7309 -0.2370 99DOPC H14R 4498 0.231 5.301 6.918 1.1360 -0.4975 0.9163 99DOPC H14S 4499 0.220 5.419 7.055 0.5345 0.5668 -0.8715 99DOPC C215 4500 0.212 5.517 6.866 -0.4602 -0.3189 -0.2810 99DOPC H15R 4501 0.168 5.611 6.907 0.8354 -0.1142 0.7127 99DOPC H15S 4502 0.187 5.485 6.762 1.1172 -1.4520 -0.3440 99DOPC C216 4503 0.361 5.532 6.863 -0.2315 -0.6336 -0.3167 99DOPC H16R 4504 0.391 5.437 6.814 -1.7074 -0.2691 -2.0285 99DOPC H16S 4505 0.418 5.549 6.957 1.4343 2.6903 -1.7411 99DOPC C217 4506 0.404 5.648 6.767 0.4093 -0.3395 0.2173 99DOPC H17R 4507 0.367 5.640 6.662 1.3272 1.1345 -0.2559 99DOPC H17S 4508 0.515 5.639 6.761 0.5166 1.1266 -0.2325 99DOPC C218 4509 0.369 5.792 6.815 0.2475 -0.7426 0.8901 99DOPC H18R 4510 0.410 5.815 6.916 0.8279 3.5379 -0.0960 99DOPC H18S 4511 0.260 5.811 6.800 0.6209 -1.1287 -3.5728 99DOPC H18T 4512 0.428 5.855 6.745 -1.7345 2.0440 1.5140 99DOPC C33 4513 0.083 4.885 7.726 -0.3169 0.6627 0.0994 99DOPC H3X 4514 0.156 4.816 7.774 -0.1084 -1.1835 -2.5951 99DOPC H3Y 4515 0.066 4.976 7.787 2.3693 0.8876 0.6375 99DOPC C34 4516 0.156 4.936 7.603 0.2711 0.0390 -0.1396 99DOPC H4X 4517 0.156 4.861 7.520 2.6915 -1.7116 1.2717 99DOPC H4Y 4518 0.263 4.959 7.625 0.1445 0.5328 -0.0411 99DOPC C35 4519 0.095 5.062 7.542 0.3967 -0.2988 -0.4912 99DOPC H5X 4520 0.120 5.146 7.611 -1.2205 -1.0904 1.1491 99DOPC H5Y 4521 -0.015 5.048 7.537 0.3917 -0.2087 -0.6131 99DOPC C36 4522 0.147 5.099 7.402 0.8068 -0.6158 -0.2954 99DOPC H6X 4523 0.145 5.009 7.336 3.5717 0.0557 -1.4528 99DOPC H6Y 4524 0.079 5.177 7.363 1.7180 1.7280 2.4774 99DOPC C37 4525 0.297 5.140 7.404 -0.1559 0.2906 -1.0242 99DOPC H7X 4526 0.328 5.202 7.491 -3.7737 -0.6786 1.2365 99DOPC H7Y 4527 0.359 5.049 7.421 -1.1571 -0.6271 -2.0637 99DOPC C38 4528 0.338 5.205 7.274 -0.6129 -0.3141 -0.6226 99DOPC H8X 4529 0.275 5.293 7.248 1.7732 1.7285 0.0909 99DOPC H8Y 4530 0.328 5.125 7.198 0.0494 -1.2502 0.2523 99DOPC C39 4531 0.484 5.260 7.262 0.1079 -0.0641 -0.0822 99DOPC H9X 4532 0.500 5.362 7.301 2.8241 -0.5614 0.2968 99DOPC C310 4533 0.593 5.214 7.192 0.4278 0.3098 -0.3598 99DOPC H10X 4534 0.683 5.274 7.173 1.2543 -0.2614 1.4837 99DOPC C311 4535 0.586 5.097 7.102 0.2431 -0.9261 0.9383 99DOPC H11X 4536 0.512 5.020 7.135 -0.7459 -0.2485 0.3504 99DOPC H11Y 4537 0.686 5.050 7.095 0.9046 0.5990 -0.2600 99DOPC C312 4538 0.555 5.152 6.957 0.8687 0.1038 -0.7056 99DOPC H12X 4539 0.591 5.255 6.935 2.8637 -0.8372 -2.2192 99DOPC H12Y 4540 0.445 5.157 6.946 0.5668 1.1487 2.0182 99DOPC C313 4541 0.609 5.047 6.856 0.2693 0.3379 0.1505 99DOPC H13X 4542 0.717 5.069 6.855 0.3381 -0.0198 -0.7552 99DOPC H13Y 4543 0.588 4.947 6.900 1.1391 0.1066 0.0539 99DOPC C314 4544 0.554 5.062 6.712 -1.1875 0.4181 -0.2851 99DOPC H14X 4545 0.581 5.161 6.668 -0.2975 -0.1066 -0.9598 99DOPC H14Y 4546 0.607 4.983 6.654 -0.9433 0.3029 0.0900 99DOPC C315 4547 0.404 5.035 6.700 -0.0026 -0.1350 -0.7621 99DOPC H15X 4548 0.345 5.113 6.752 -0.5131 0.1451 -1.7279 99DOPC H15Y 4549 0.388 4.932 6.740 0.2765 -0.1641 -0.7240 99DOPC C316 4550 0.365 5.033 6.550 -0.7836 -0.1699 -0.6192 99DOPC H16X 4551 0.413 4.945 6.501 0.9246 -0.4113 1.3286 99DOPC H16Y 4552 0.256 5.012 6.547 -1.2607 0.0025 5.0740 99DOPC C317 4553 0.403 5.158 6.470 0.8748 0.0208 0.6382 99DOPC H17X 4554 0.514 5.159 6.468 0.9028 -1.5207 -0.0299 99DOPC H17Y 4555 0.368 5.142 6.365 -0.7687 -0.6814 1.2615 99DOPC C318 4556 0.348 5.287 6.524 0.2501 -0.2917 -0.1612 99DOPC H18X 4557 0.366 5.299 6.633 -2.6156 -1.0927 0.4959 99DOPC H18Y 4558 0.400 5.365 6.465 0.5132 -0.4605 -0.1580 99DOPC H18Z 4559 0.238 5.286 6.509 0.3239 1.1758 -1.0341 100DOPC N 4560 4.511 1.396 8.169 -0.0571 -0.5032 -0.0152 100DOPC C12 4561 4.630 1.473 8.219 -0.4089 0.0018 0.5274 100DOPC H12A 4562 4.655 1.439 8.318 0.0852 -0.4627 0.2509 100DOPC H12B 4563 4.598 1.573 8.244 -1.7494 -0.4507 0.7177 100DOPC C13 4564 4.554 1.250 8.186 0.6147 -0.1518 0.1036 100DOPC H13A 4565 4.641 1.224 8.127 0.4257 -3.2497 0.9965 100DOPC H13B 4566 4.578 1.236 8.290 0.2631 1.7042 0.4715 100DOPC H13C 4567 4.476 1.182 8.155 0.4435 0.9088 -1.9616 100DOPC C14 4568 4.477 1.419 8.027 -0.0039 0.5632 0.5052 100DOPC H14A 4569 4.454 1.524 8.010 -2.2810 0.3776 1.8980 100DOPC H14B 4570 4.562 1.385 7.970 -0.8311 -0.4598 -0.1469 100DOPC H14C 4571 4.390 1.361 8.000 0.4291 0.0713 0.1711 100DOPC C15 4572 4.386 1.428 8.259 0.7121 -0.1193 0.2110 100DOPC H15A 4573 4.292 1.397 8.215 0.7454 -0.5935 0.4703 100DOPC H15B 4574 4.383 1.534 8.280 -2.6642 -0.1110 0.3534 100DOPC H15C 4575 4.391 1.372 8.351 2.1706 1.3783 1.0998 100DOPC C11 4576 4.761 1.478 8.130 0.7147 -0.1277 -0.0336 100DOPC H11A 4577 4.731 1.469 8.024 -0.9635 -1.1264 0.4834 100DOPC H11B 4578 4.815 1.572 8.154 0.2955 -0.1084 0.8965 100DOPC P 4579 4.959 1.331 8.075 0.0989 -0.0685 -0.0251 100DOPC O13 4580 5.017 1.199 8.116 0.4871 0.3805 0.3525 100DOPC O14 4581 5.050 1.445 8.084 -0.4946 -0.3164 0.8157 100DOPC O12 4582 4.833 1.358 8.167 -0.6066 -0.0864 -0.2019 100DOPC O11 4583 4.911 1.339 7.931 0.5639 -0.2141 -0.3791 100DOPC C1 4584 4.995 1.284 7.820 -0.5511 -0.2651 0.4400 100DOPC HA 4585 4.955 1.181 7.806 -2.6788 0.5053 0.5562 100DOPC HB 4586 5.103 1.280 7.848 -0.4918 -0.2853 0.2080 100DOPC C2 4587 4.982 1.370 7.687 -0.2250 0.3595 -0.2606 100DOPC HS 4588 5.028 1.470 7.703 -2.1908 0.9243 2.5300 100DOPC O21 4589 4.843 1.379 7.645 -0.5550 1.4399 -0.5154 100DOPC C21 4590 4.802 1.497 7.618 -0.1974 0.1173 -0.2364 100DOPC O22 4591 4.870 1.598 7.626 0.1044 -0.3247 0.0070 100DOPC C22 4592 4.652 1.490 7.593 -0.0224 -0.3420 -0.6421 100DOPC H2R 4593 4.606 1.591 7.597 -0.6921 -0.6015 -1.3713 100DOPC H2S 4594 4.594 1.424 7.661 -0.4167 1.3930 0.7652 100DOPC C3 4595 5.067 1.298 7.578 1.2566 0.3102 -0.4111 100DOPC HX 4596 5.027 1.196 7.558 -0.6885 0.9979 -0.3035 100DOPC HY 4597 5.173 1.283 7.608 1.1593 1.4015 0.5498 100DOPC O31 4598 5.056 1.383 7.462 -0.0501 0.4896 -0.5725 100DOPC C31 4599 5.138 1.489 7.456 -0.0093 -0.0417 -0.4321 100DOPC O32 4600 5.226 1.511 7.534 0.6615 0.1893 -0.4410 100DOPC C32 4601 5.100 1.570 7.337 0.3661 -0.7637 -0.3906 100DOPC H2X 4602 5.073 1.499 7.256 -1.5203 0.1267 -0.5858 100DOPC H2Y 4603 5.009 1.627 7.365 -0.8822 -1.4657 -2.8231 100DOPC C23 4604 4.629 1.422 7.453 -0.7156 -0.2569 0.2599 100DOPC H3R 4605 4.524 1.399 7.426 -0.3525 1.2383 -2.8003 100DOPC H3S 4606 4.687 1.328 7.456 0.4632 0.4286 -0.3352 100DOPC C24 4607 4.662 1.519 7.336 -0.7040 0.4794 0.0368 100DOPC H4R 4608 4.771 1.535 7.341 -0.7765 0.6298 2.1677 100DOPC H4S 4609 4.621 1.622 7.345 -0.9145 0.6977 -2.5440 100DOPC C25 4610 4.607 1.454 7.207 0.1423 -0.5219 0.4740 100DOPC H5R 4611 4.647 1.351 7.193 1.1144 -0.0510 -0.3185 100DOPC H5S 4612 4.651 1.520 7.129 -2.1944 -0.8622 -1.2139 100DOPC C26 4613 4.450 1.468 7.194 -1.0263 0.2232 -0.3517 100DOPC H6R 4614 4.434 1.564 7.246 -1.0262 -0.0739 0.2068 100DOPC H6S 4615 4.404 1.380 7.244 1.8257 -1.7950 -0.9880 100DOPC C27 4616 4.394 1.454 7.050 0.4452 -0.7537 0.5296 100DOPC H7R 4617 4.289 1.487 7.044 0.3669 -0.9779 0.6485 100DOPC H7S 4618 4.390 1.347 7.021 1.4061 -0.8487 0.7072 100DOPC C28 4619 4.479 1.525 6.941 0.5071 -0.3898 -0.1246 100DOPC H8R 4620 4.581 1.481 6.940 1.2465 1.1915 0.8747 100DOPC H8S 4621 4.491 1.630 6.975 -2.0311 0.3969 -1.3921 100DOPC C29 4622 4.423 1.508 6.798 0.0692 -0.0009 0.1307 100DOPC H9R 4623 4.341 1.580 6.785 -0.9736 -0.7453 2.1741 100DOPC C210 4624 4.477 1.434 6.691 -0.0981 -0.3506 0.6133 100DOPC H10R 4625 4.420 1.433 6.597 2.3706 -1.0094 -0.9724 100DOPC C211 4626 4.595 1.345 6.704 0.5692 0.3564 0.2120 100DOPC H11R 4627 4.683 1.406 6.736 1.2774 0.3596 -1.6064 100DOPC H11S 4628 4.627 1.306 6.605 -1.9224 -0.4994 -0.3192 100DOPC C212 4629 4.579 1.223 6.789 0.4302 -0.3362 0.0025 100DOPC H12R 4630 4.581 1.249 6.897 0.8310 -1.2112 0.2187 100DOPC H12S 4631 4.671 1.160 6.790 0.4578 -0.3319 1.7969 100DOPC C213 4632 4.451 1.141 6.769 -0.1106 -0.5204 0.0063 100DOPC H13R 4633 4.423 1.135 6.662 -1.0381 -0.0354 0.2048 100DOPC H13S 4634 4.370 1.192 6.826 1.5737 0.1823 1.8637 100DOPC C214 4635 4.453 0.996 6.803 0.4771 0.0595 -0.2587 100DOPC H14R 4636 4.507 0.933 6.729 -2.2761 -0.2438 -2.1986 100DOPC H14S 4637 4.347 0.960 6.799 -0.2012 1.6815 1.5850 100DOPC C215 4638 4.506 0.959 6.945 0.1697 0.9719 -0.1739 100DOPC H15R 4639 4.607 1.004 6.959 -0.3241 1.5924 1.7950 100DOPC H15S 4640 4.511 0.848 6.951 3.2275 0.9789 -1.0839 100DOPC C216 4641 4.425 1.010 7.067 0.6867 0.0067 -0.1523 100DOPC H16R 4642 4.326 0.961 7.057 1.1241 -0.6672 -1.3994 100DOPC H16S 4643 4.409 1.120 7.056 2.3782 0.1620 -1.5738 100DOPC C217 4644 4.475 0.982 7.208 -0.3764 -0.4088 -0.1725 100DOPC H17R 4645 4.574 1.029 7.226 0.3700 -0.9964 -2.3742 100DOPC H17S 4646 4.488 0.875 7.235 3.6119 0.1126 0.6694 100DOPC C218 4647 4.373 1.030 7.309 -0.1436 0.1283 0.7597 100DOPC H18R 4648 4.271 0.988 7.300 -0.1986 0.2452 0.8224 100DOPC H18S 4649 4.363 1.141 7.313 1.0542 0.3779 -1.5138 100DOPC H18T 4650 4.409 0.996 7.409 0.9528 -2.2376 -0.3619 100DOPC C33 4651 5.212 1.669 7.294 -0.2305 0.2988 0.4266 100DOPC H3X 4652 5.310 1.620 7.279 -0.7526 -0.6068 -0.1366 100DOPC H3Y 4653 5.236 1.741 7.375 3.1925 -0.2152 0.0256 100DOPC C34 4654 5.174 1.746 7.170 0.3068 0.6318 -0.3165 100DOPC H4X 4655 5.085 1.807 7.199 0.3361 0.3162 0.4448 100DOPC H4Y 4656 5.143 1.667 7.098 2.3665 -0.5796 0.0601 100DOPC C35 4657 5.282 1.839 7.122 -0.3923 0.9883 0.6362 100DOPC H5X 4658 5.377 1.783 7.105 -0.8015 0.4564 0.0186 100DOPC H5Y 4659 5.289 1.907 7.209 -0.6342 -0.3320 1.7173 100DOPC C36 4660 5.253 1.916 6.995 -0.5550 -0.0529 0.3825 100DOPC H6X 4661 5.160 1.975 7.008 -0.7017 -0.1393 -0.2514 100DOPC H6Y 4662 5.336 1.988 6.983 -1.7219 0.9583 -2.2748 100DOPC C37 4663 5.247 1.836 6.863 -1.1704 -0.7907 -1.3564 100DOPC H7X 4664 5.181 1.748 6.881 -2.2801 0.2427 -0.2146 100DOPC H7Y 4665 5.175 1.892 6.799 -2.3019 -0.9783 -0.2848 100DOPC C38 4666 5.386 1.811 6.798 -0.4690 0.0962 0.0176 100DOPC H8X 4667 5.441 1.738 6.860 -1.3014 -1.3804 -0.9314 100DOPC H8Y 4668 5.436 1.909 6.812 2.4759 -1.2173 -0.6683 100DOPC C39 4669 5.391 1.776 6.651 0.0283 -0.4822 -0.5153 100DOPC H9X 4670 5.340 1.682 6.623 -2.4022 1.0528 -1.5808 100DOPC C310 4671 5.468 1.828 6.554 0.6202 0.1067 -0.0956 100DOPC H10X 4672 5.456 1.798 6.449 -0.3308 -1.4341 0.4035 100DOPC C311 4673 5.534 1.955 6.581 0.2537 -0.8967 0.3900 100DOPC H11X 4674 5.639 1.923 6.561 -0.5247 -4.6275 1.4243 100DOPC H11Y 4675 5.544 1.993 6.685 3.6876 -1.0997 0.2506 100DOPC C312 4676 5.485 2.066 6.492 0.1507 -0.1404 0.1285 100DOPC H12X 4677 5.380 2.100 6.506 0.5170 0.3014 2.2430 100DOPC H12Y 4678 5.488 2.043 6.384 0.7880 -0.9740 0.3081 100DOPC C313 4679 5.573 2.191 6.522 -0.2341 -0.3830 0.3221 100DOPC H13X 4680 5.561 2.226 6.627 -0.1733 -0.7698 0.4564 100DOPC H13Y 4681 5.680 2.173 6.499 -0.4459 -1.1767 -0.0616 100DOPC C314 4682 5.530 2.314 6.426 -0.3072 0.2592 -0.1977 100DOPC H14X 4683 5.520 2.279 6.321 1.2646 2.2421 -1.0545 100DOPC H14Y 4684 5.433 2.355 6.461 -0.4965 -0.2958 -0.0580 100DOPC C315 4685 5.637 2.423 6.446 -0.0057 0.2240 -0.5533 100DOPC H15X 4686 5.736 2.382 6.415 -0.2269 -1.4156 0.8057 100DOPC H15Y 4687 5.639 2.454 6.552 -1.2972 1.3856 -0.8330 100DOPC C316 4688 5.620 2.559 6.372 -1.0311 0.1820 -0.5264 100DOPC H16X 4689 5.608 2.553 6.262 0.8643 0.2787 -0.7739 100DOPC H16Y 4690 5.531 2.608 6.416 0.1301 0.0035 2.2778 100DOPC C317 4691 5.738 2.662 6.406 -0.2371 0.5514 0.3275 100DOPC H17X 4692 5.717 2.699 6.508 0.6203 -0.6799 0.9867 100DOPC H17Y 4693 5.829 2.597 6.409 -1.6728 -1.8566 -2.5422 100DOPC C318 4694 5.749 2.778 6.308 0.2451 -0.1750 0.3840 100DOPC H18X 4695 5.836 2.836 6.344 -0.6491 0.3081 1.8703 100DOPC H18Y 4696 5.768 2.739 6.206 0.0003 -0.3860 0.4168 100DOPC H18Z 4697 5.658 2.841 6.295 -0.3652 -1.2943 -1.1752 101DOPC N 4698 3.570 3.032 9.029 -0.2824 -0.8885 -0.3538 101DOPC C12 4699 3.454 3.058 8.931 0.6195 0.7525 -0.3090 101DOPC H12A 4700 3.482 3.140 8.867 0.9597 0.9981 0.1512 101DOPC H12B 4701 3.363 3.085 8.983 0.7645 -2.0837 1.6755 101DOPC C13 4702 3.537 2.924 9.125 -0.4774 0.6298 0.1174 101DOPC H13A 4703 3.627 2.903 9.181 -0.1899 0.5322 -0.3783 101DOPC H13B 4704 3.447 2.957 9.173 0.0188 0.5183 1.1453 101DOPC H13C 4705 3.510 2.835 9.070 3.1651 0.2785 -1.3672 101DOPC C14 4706 3.606 3.160 9.099 0.0395 0.1004 0.4394 101DOPC H14A 4707 3.689 3.142 9.166 -0.8399 -1.6649 1.1139 101DOPC H14B 4708 3.631 3.245 9.037 2.7720 0.0153 1.2705 101DOPC H14C 4709 3.522 3.195 9.156 0.1568 0.1286 0.5973 101DOPC C15 4710 3.694 2.987 8.956 0.4006 0.2026 -0.2528 101DOPC H15A 4711 3.774 2.970 9.028 0.2218 -1.1903 -0.3531 101DOPC H15B 4712 3.721 3.060 8.882 1.0252 -1.5162 -1.7761 101DOPC H15C 4713 3.687 2.896 8.899 1.0748 0.3244 -0.5461 101DOPC C11 4714 3.425 2.934 8.840 -0.3439 -0.1863 -0.1765 101DOPC H11A 4715 3.413 2.843 8.902 0.0285 1.1628 1.9643 101DOPC H11B 4716 3.326 2.961 8.797 -1.2619 -1.8862 0.7421 101DOPC P 4717 3.529 3.004 8.611 -0.1382 0.4473 0.1064 101DOPC O13 4718 3.666 3.005 8.562 -0.1511 -0.1276 -0.2411 101DOPC O14 4719 3.465 3.134 8.635 0.1985 0.8637 -0.4953 101DOPC O12 4720 3.517 2.905 8.735 0.7235 0.1849 -0.1781 101DOPC O11 4721 3.445 2.917 8.507 0.2125 -0.2143 0.1157 101DOPC C1 4722 3.505 2.786 8.483 0.1464 -0.2847 0.1408 101DOPC HA 4723 3.424 2.713 8.464 -0.3288 0.5513 -1.1234 101DOPC HB 4724 3.563 2.743 8.568 -1.1581 -0.9538 0.7178 101DOPC C2 4725 3.601 2.776 8.364 0.6688 -0.0281 0.7481 101DOPC HS 4726 3.685 2.848 8.367 0.0260 0.7362 1.0083 101DOPC O21 4727 3.522 2.798 8.244 0.8000 0.1165 -0.2066 101DOPC C21 4728 3.598 2.839 8.142 0.6000 0.2739 0.7088 101DOPC O22 4729 3.714 2.872 8.149 -0.0706 -0.2034 -0.1874 101DOPC C22 4730 3.514 2.855 8.013 0.0359 0.6287 0.2547 101DOPC H2R 4731 3.541 2.955 7.972 1.1450 -0.4853 -1.9336 101DOPC H2S 4732 3.409 2.862 8.050 -0.0265 -0.3543 0.2968 101DOPC C3 4733 3.661 2.628 8.359 0.6200 0.2537 -0.6631 101DOPC HX 4734 3.578 2.556 8.373 0.1597 0.8730 -0.1184 101DOPC HY 4735 3.725 2.622 8.449 -0.9149 0.4888 0.4758 101DOPC O31 4736 3.736 2.591 8.242 0.0808 0.3176 -0.0468 101DOPC C31 4737 3.862 2.552 8.259 0.6168 0.1374 0.4317 101DOPC O32 4738 3.926 2.564 8.363 -0.5321 0.2801 0.3636 101DOPC C32 4739 3.907 2.475 8.131 -0.3393 -0.8768 -0.2263 101DOPC H2X 4740 4.018 2.465 8.142 -0.1715 1.3726 0.5976 101DOPC H2Y 4741 3.872 2.369 8.131 1.7495 -1.6819 -2.6138 101DOPC C23 4742 3.520 2.741 7.904 0.1934 0.3473 0.1524 101DOPC H3R 4743 3.614 2.718 7.849 -0.3989 -1.2531 -0.2415 101DOPC H3S 4744 3.451 2.771 7.822 1.0315 0.6144 -0.4637 101DOPC C24 4745 3.461 2.608 7.962 0.1431 0.3189 0.1970 101DOPC H4R 4746 3.378 2.620 8.035 -1.9988 -1.4060 -1.7887 101DOPC H4S 4747 3.536 2.560 8.029 -0.2163 -0.6062 -0.0415 101DOPC C25 4748 3.413 2.516 7.847 -0.1751 -0.0249 0.7466 101DOPC H5R 4749 3.353 2.575 7.774 0.1404 0.1575 0.6329 101DOPC H5S 4750 3.345 2.438 7.887 0.9678 -0.9206 0.9827 101DOPC C26 4751 3.520 2.448 7.762 0.1889 -0.1576 -0.0058 101DOPC H6R 4752 3.590 2.388 7.825 0.3407 -1.1054 -1.0510 101DOPC H6S 4753 3.579 2.534 7.724 -2.1627 1.9700 0.8758 101DOPC C27 4754 3.467 2.363 7.648 0.8430 -0.0696 0.2802 101DOPC H7R 4755 3.388 2.426 7.601 1.4790 0.8597 0.4371 101DOPC H7S 4756 3.413 2.272 7.680 -0.8414 -0.3195 -2.8196 101DOPC C28 4757 3.585 2.313 7.556 1.0744 0.5693 0.2316 101DOPC H8R 4758 3.631 2.398 7.502 -0.6245 2.1196 1.0975 101DOPC H8S 4759 3.527 2.254 7.482 -0.0628 0.0770 1.4867 101DOPC C29 4760 3.677 2.213 7.623 0.1038 0.0452 -0.6924 101DOPC H9R 4761 3.623 2.145 7.690 0.6585 -0.3126 -0.6059 101DOPC C210 4762 3.807 2.198 7.612 -0.6096 -0.0345 0.2810 101DOPC H10R 4763 3.849 2.112 7.666 -0.4825 -0.1173 0.0506 101DOPC C211 4764 3.896 2.272 7.510 0.2135 0.1127 -0.6495 101DOPC H11R 4765 3.994 2.302 7.553 0.7145 -2.4538 0.1748 101DOPC H11S 4766 3.851 2.370 7.484 0.3224 0.3857 0.1577 101DOPC C212 4767 3.934 2.205 7.374 0.1454 0.6703 0.7410 101DOPC H12R 4768 3.977 2.105 7.394 -0.7254 0.0343 -0.4598 101DOPC H12S 4769 4.018 2.261 7.327 -0.6297 1.1579 -0.0952 101DOPC C213 4770 3.822 2.212 7.267 -0.1075 0.7952 -0.8458 101DOPC H13R 4771 3.791 2.317 7.248 -3.1585 0.1935 0.2571 101DOPC H13S 4772 3.742 2.154 7.316 0.0442 -0.1010 -1.6375 101DOPC C214 4773 3.880 2.155 7.133 -0.4345 0.0793 0.9524 101DOPC H14R 4774 3.901 2.046 7.130 0.2796 0.2198 0.4080 101DOPC H14S 4775 3.976 2.210 7.119 -1.1009 0.7659 -1.3274 101DOPC C215 4776 3.811 2.215 7.009 0.5510 1.2475 0.1814 101DOPC H15R 4777 3.869 2.197 6.916 -0.7169 2.8295 -0.9563 101DOPC H15S 4778 3.805 2.325 7.009 -0.0442 1.2529 -1.9905 101DOPC C216 4779 3.672 2.156 7.002 -0.7107 -0.2690 0.3025 101DOPC H16R 4780 3.622 2.226 7.073 -0.9821 2.0274 -2.0175 101DOPC H16S 4781 3.662 2.053 7.045 -1.3727 0.9346 3.3385 101DOPC C217 4782 3.592 2.176 6.868 0.0845 -0.5810 -1.0163 101DOPC H17R 4783 3.658 2.236 6.802 2.2310 -1.8765 -0.1755 101DOPC H17S 4784 3.497 2.232 6.883 -0.5516 -2.4412 4.0296 101DOPC C218 4785 3.589 2.045 6.797 0.0390 -0.4210 0.3930 101DOPC H18R 4786 3.692 2.009 6.774 -0.2453 0.6199 -3.0790 101DOPC H18S 4787 3.555 2.053 6.692 1.8095 -1.2326 -0.3024 101DOPC H18T 4788 3.524 1.970 6.848 -0.4315 -0.4203 -0.2003 101DOPC C33 4789 3.876 2.556 8.005 0.0176 -0.2592 0.5103 101DOPC H3X 4790 3.924 2.656 8.008 -0.5290 -0.0029 0.7234 101DOPC H3Y 4791 3.766 2.555 7.998 -0.0554 1.7886 0.9472 101DOPC C34 4792 3.936 2.487 7.879 -0.1601 1.0693 0.7907 101DOPC H4X 4793 3.910 2.380 7.864 -0.0945 0.8215 2.2963 101DOPC H4Y 4794 4.047 2.498 7.886 0.6152 -3.6998 -0.8071 101DOPC C35 4795 3.900 2.562 7.750 -0.9808 -0.3195 -0.0020 101DOPC H5X 4796 3.803 2.526 7.710 -1.5546 2.8037 -1.7509 101DOPC H5Y 4797 3.982 2.534 7.680 -1.0926 0.8275 -0.6138 101DOPC C36 4798 3.892 2.712 7.762 0.4135 -0.0028 -0.2993 101DOPC H6X 4799 3.835 2.749 7.849 -0.6204 4.9650 -2.7401 101DOPC H6Y 4800 3.990 2.757 7.788 0.7008 0.2855 -1.7764 101DOPC C37 4801 3.814 2.781 7.650 0.7994 -0.6532 -0.3975 101DOPC H7X 4802 3.860 2.758 7.552 1.2807 1.0864 -0.6131 101DOPC H7Y 4803 3.708 2.748 7.651 -0.2268 2.3215 -1.7961 101DOPC C38 4804 3.827 2.937 7.664 0.2264 -0.8916 -0.0302 101DOPC H8X 4805 3.935 2.965 7.665 0.0058 0.2607 -2.3758 101DOPC H8Y 4806 3.778 2.967 7.759 -0.3735 -1.4030 -0.1714 101DOPC C39 4807 3.751 3.010 7.549 -0.2426 0.7489 0.0291 101DOPC H9X 4808 3.756 2.956 7.454 1.5007 0.6932 0.1192 101DOPC C310 4809 3.695 3.135 7.555 -0.1389 0.4326 0.0691 101DOPC H10X 4810 3.624 3.156 7.474 0.4300 -0.2246 -0.6242 101DOPC C311 4811 3.674 3.221 7.678 -0.7744 0.0955 0.1493 101DOPC H11X 4812 3.640 3.149 7.755 -0.5285 -1.2543 -0.9576 101DOPC H11Y 4813 3.586 3.288 7.661 -1.2886 -0.5809 0.1027 101DOPC C312 4814 3.795 3.307 7.721 -0.1651 -0.0273 -0.0652 101DOPC H12X 4815 3.864 3.322 7.635 -0.8046 -1.0336 -0.7858 101DOPC H12Y 4816 3.854 3.252 7.798 0.7870 3.5311 1.9599 101DOPC C313 4817 3.753 3.454 7.758 -0.3377 0.0644 0.7118 101DOPC H13X 4818 3.728 3.510 7.665 2.5818 -1.1042 -0.9191 101DOPC H13Y 4819 3.658 3.447 7.815 0.3916 0.8546 2.0803 101DOPC C314 4820 3.843 3.540 7.850 -0.7894 0.0643 -0.3245 101DOPC H14X 4821 3.856 3.486 7.947 -3.5582 0.7755 0.5250 101DOPC H14Y 4822 3.947 3.552 7.811 -0.5239 -0.7101 0.1004 101DOPC C315 4823 3.795 3.682 7.879 -0.0011 -0.5546 -0.4549 101DOPC H15X 4824 3.684 3.680 7.890 0.1838 -0.2751 1.8511 101DOPC H15Y 4825 3.816 3.752 7.795 0.4618 0.1528 0.2467 101DOPC C316 4826 3.862 3.740 8.005 0.0517 0.0005 -0.1688 101DOPC H16X 4827 3.871 3.660 8.082 1.9676 -0.1359 -0.4974 101DOPC H16Y 4828 3.965 3.779 7.995 0.0191 -0.3256 -2.2030 101DOPC C317 4829 3.783 3.854 8.061 -0.2076 0.1860 -1.0094 101DOPC H17X 4830 3.679 3.821 8.084 0.0469 0.8948 1.3887 101DOPC H17Y 4831 3.826 3.883 8.158 1.0741 -0.2565 -1.4291 101DOPC C318 4832 3.766 3.977 7.967 -0.0937 -0.4192 0.6762 101DOPC H18X 4833 3.867 4.008 7.934 0.0135 -2.4253 -1.0827 101DOPC H18Y 4834 3.708 3.943 7.879 -0.6589 0.3876 0.7216 101DOPC H18Z 4835 3.725 4.066 8.021 1.0249 0.6359 -0.1668 102DOPC N 4836 4.049 4.472 8.888 -0.1184 0.1322 0.6717 102DOPC C12 4837 4.006 4.329 8.849 -0.3487 -0.4333 -0.4437 102DOPC H12A 4838 3.920 4.305 8.908 -0.5944 1.2390 -0.0653 102DOPC H12B 4839 4.079 4.259 8.886 -0.1875 0.0304 0.1323 102DOPC C13 4840 3.944 4.567 8.854 0.4560 -0.1953 -0.6342 102DOPC H13A 4841 3.858 4.549 8.918 -0.7669 0.7860 -1.9302 102DOPC H13B 4842 3.985 4.664 8.878 -1.4106 0.0878 1.9334 102DOPC H13C 4843 3.915 4.560 8.751 -0.3306 -0.6532 -0.3899 102DOPC C14 4844 4.180 4.507 8.824 -0.2546 -0.3238 0.8266 102DOPC H14A 4845 4.184 4.485 8.718 -0.4699 -2.0804 1.1517 102DOPC H14B 4846 4.192 4.613 8.842 -0.5483 0.2012 -1.6576 102DOPC H14C 4847 4.262 4.453 8.869 0.0928 -0.3269 0.1989 102DOPC C15 4848 4.054 4.493 9.036 -0.6014 -0.2793 0.1306 102DOPC H15A 4849 4.108 4.418 9.091 -1.4167 -0.2738 0.9779 102DOPC H15B 4850 3.955 4.475 9.076 -0.6262 -0.5877 -0.0657 102DOPC H15C 4851 4.096 4.590 9.060 0.5296 -0.4069 -1.1842 102DOPC C11 4852 3.994 4.293 8.702 0.1438 0.2639 -0.0094 102DOPC H11A 4853 4.095 4.302 8.658 -1.1703 4.3312 -2.7974 102DOPC H11B 4854 3.964 4.186 8.696 -1.0495 0.6354 -1.1878 102DOPC P 4855 3.750 4.342 8.622 -0.0373 0.4497 0.0675 102DOPC O13 4856 3.670 4.446 8.553 0.0067 0.7384 -0.7347 102DOPC O14 4857 3.701 4.301 8.757 0.5246 -0.0655 0.2595 102DOPC O12 4858 3.899 4.382 8.636 0.5645 -0.4945 -0.0108 102DOPC O11 4859 3.756 4.216 8.525 -0.2994 -0.3621 0.0159 102DOPC C1 4860 3.832 4.220 8.397 0.3667 0.1165 -0.5593 102DOPC HA 4861 3.898 4.133 8.376 1.0014 0.5094 -0.2253 102DOPC HB 4862 3.891 4.313 8.383 1.9116 0.2346 4.6967 102DOPC C2 4863 3.720 4.219 8.286 -0.0085 -0.0378 0.5267 102DOPC HS 4864 3.769 4.203 8.188 -1.9150 2.6497 -0.9815 102DOPC O21 4865 3.659 4.348 8.266 0.2328 0.1067 0.3101 102DOPC C21 4866 3.736 4.439 8.223 0.2465 -0.4708 -0.4656 102DOPC O22 4867 3.859 4.439 8.202 0.3864 -0.5562 0.3045 102DOPC C22 4868 3.652 4.566 8.204 -0.0976 -0.6878 0.3248 102DOPC H2R 4869 3.592 4.588 8.295 -0.1822 0.6921 -0.0492 102DOPC H2S 4870 3.578 4.543 8.125 -1.2089 0.0524 1.1219 102DOPC C3 4871 3.617 4.107 8.315 0.5398 0.1773 0.3003 102DOPC HX 4872 3.555 4.126 8.406 2.5759 1.4174 1.4931 102DOPC HY 4873 3.676 4.015 8.335 0.6281 0.0101 -0.7136 102DOPC O31 4874 3.542 4.078 8.197 0.1725 -0.2790 -0.3813 102DOPC C31 4875 3.427 4.023 8.220 0.0321 -0.2035 0.0959 102DOPC O32 4876 3.389 3.974 8.326 0.0766 -0.1119 -0.3541 102DOPC C32 4877 3.347 4.039 8.082 0.0082 0.7709 -0.4626 102DOPC H2X 4878 3.334 4.146 8.054 -1.4018 1.0733 1.1598 102DOPC H2Y 4879 3.403 3.973 8.013 1.8864 0.6106 1.1074 102DOPC C23 4880 3.753 4.678 8.165 -0.4702 -0.2674 0.3846 102DOPC H3R 4881 3.797 4.650 8.066 -2.0182 -0.2944 -0.3185 102DOPC H3S 4882 3.839 4.694 8.234 -0.0848 -1.0471 0.0923 102DOPC C24 4883 3.678 4.801 8.128 -0.3749 -0.1224 -0.2514 102DOPC H4R 4884 3.640 4.842 8.224 1.5202 -2.4435 1.6188 102DOPC H4S 4885 3.603 4.769 8.052 -0.2610 2.7010 -1.6854 102DOPC C25 4886 3.767 4.904 8.053 -0.0381 0.3553 0.0544 102DOPC H5R 4887 3.811 4.842 7.972 0.8719 2.1411 -0.8780 102DOPC H5S 4888 3.848 4.942 8.117 0.3321 -0.2514 -0.0390 102DOPC C26 4889 3.679 5.012 7.997 -0.2517 -1.1003 0.5420 102DOPC H6R 4890 3.647 5.100 8.056 -1.2478 -0.1264 -1.3557 102DOPC H6S 4891 3.596 4.955 7.949 0.2922 -1.0005 -0.5509 102DOPC C27 4892 3.760 5.087 7.888 0.1805 -0.6870 0.1385 102DOPC H7R 4893 3.792 5.029 7.798 -1.6161 -1.3283 -0.1324 102DOPC H7S 4894 3.849 5.128 7.939 1.5474 1.0286 -3.3157 102DOPC C28 4895 3.680 5.208 7.825 0.3604 -0.5530 0.5144 102DOPC H8R 4896 3.648 5.278 7.906 0.9481 -0.1873 0.4356 102DOPC H8S 4897 3.592 5.169 7.770 0.4548 2.1778 -1.7915 102DOPC C29 4898 3.762 5.288 7.723 -0.6825 0.0499 -0.9576 102DOPC H9R 4899 3.833 5.353 7.777 -1.4597 -0.5654 0.8975 102DOPC C210 4900 3.760 5.286 7.587 -1.1411 0.4679 -0.1995 102DOPC H10R 4901 3.830 5.349 7.530 -0.0043 -0.6355 -0.0760 102DOPC C211 4902 3.679 5.202 7.494 0.3115 -0.4026 -0.1605 102DOPC H11R 4903 3.638 5.109 7.538 -1.1559 -0.0605 -0.7449 102DOPC H11S 4904 3.749 5.169 7.415 2.5583 -0.4617 1.7607 102DOPC C212 4905 3.556 5.288 7.435 -0.6526 0.6983 0.4193 102DOPC H12R 4906 3.496 5.316 7.524 -1.7806 1.7937 -0.6499 102DOPC H12S 4907 3.487 5.223 7.379 -0.5066 -0.3034 1.3703 102DOPC C213 4908 3.587 5.412 7.350 -0.2073 1.0722 0.4085 102DOPC H13R 4909 3.642 5.479 7.420 -0.2350 2.1238 -0.5483 102DOPC H13S 4910 3.495 5.459 7.311 -1.9132 -1.6266 0.9247 102DOPC C214 4911 3.703 5.389 7.252 0.0618 0.1401 0.2696 102DOPC H14R 4912 3.794 5.357 7.307 -1.1748 0.5460 2.7013 102DOPC H14S 4913 3.725 5.487 7.203 0.8172 0.9965 2.2122 102DOPC C215 4914 3.665 5.292 7.143 -0.0943 -0.1308 0.7485 102DOPC H15R 4915 3.608 5.206 7.183 0.1321 0.6229 2.7900 102DOPC H15S 4916 3.764 5.268 7.098 -0.0975 0.7467 0.2578 102DOPC C216 4917 3.579 5.354 7.033 0.1053 -0.1227 0.5505 102DOPC H16R 4918 3.648 5.412 6.967 -0.9425 0.4567 -0.0559 102DOPC H16S 4919 3.511 5.423 7.087 1.5498 1.3812 0.5300 102DOPC C217 4920 3.505 5.262 6.927 0.6786 0.0876 -0.5013 102DOPC H17R 4921 3.572 5.199 6.865 -0.3110 -0.4888 -1.0116 102DOPC H17S 4922 3.443 5.327 6.862 0.1101 0.9399 0.8307 102DOPC C218 4923 3.406 5.165 6.998 0.5002 -0.4877 -0.0370 102DOPC H18R 4924 3.467 5.076 7.026 -0.2243 -0.7165 0.8616 102DOPC H18S 4925 3.329 5.137 6.922 0.1102 0.5092 -0.0238 102DOPC H18T 4926 3.360 5.207 7.090 0.0100 -0.0626 -0.4716 102DOPC C33 4927 3.199 3.990 8.100 -0.5475 -0.7954 -0.3947 102DOPC H3X 4928 3.174 4.011 8.207 2.1113 -2.4330 0.6553 102DOPC H3Y 4929 3.207 3.880 8.091 0.9096 -0.6665 -1.0190 102DOPC C34 4930 3.099 4.053 8.006 -0.7894 -0.3852 -0.5662 102DOPC H4X 4931 3.138 4.062 7.903 0.2194 0.0690 -0.1550 102DOPC H4Y 4932 3.099 4.160 8.035 0.5663 -0.9511 1.7756 102DOPC C35 4933 2.958 3.993 8.007 0.7241 -0.1389 0.3042 102DOPC H5X 4934 2.900 3.993 8.101 -0.8568 0.4549 -0.6219 102DOPC H5Y 4935 2.976 3.885 7.985 -2.4126 -0.7064 0.0309 102DOPC C36 4936 2.870 4.060 7.896 0.0288 -0.5486 0.9639 102DOPC H6X 4937 2.933 4.071 7.805 1.1012 -0.1615 1.7282 102DOPC H6Y 4938 2.788 3.992 7.866 -0.0951 0.2833 -0.6617 102DOPC C37 4939 2.817 4.202 7.933 0.0432 0.2882 -0.4827 102DOPC H7X 4940 2.774 4.188 8.035 0.6134 1.7518 -0.0124 102DOPC H7Y 4941 2.897 4.275 7.958 -0.0495 0.0618 0.5465 102DOPC C38 4942 2.711 4.260 7.845 -0.0565 -0.3573 0.3097 102DOPC H8X 4943 2.632 4.189 7.814 -0.2398 -0.1741 0.3469 102DOPC H8Y 4944 2.766 4.275 7.750 0.0982 -0.7170 0.3429 102DOPC C39 4945 2.672 4.385 7.909 -0.1073 -0.2714 -0.3614 102DOPC H9X 4946 2.623 4.379 8.007 -1.2121 0.9464 -0.8082 102DOPC C310 4947 2.690 4.508 7.858 -0.5265 -0.5545 0.1447 102DOPC H10X 4948 2.670 4.593 7.925 -2.2975 -0.5271 -0.3536 102DOPC C311 4949 2.763 4.556 7.729 1.2047 -0.6516 0.1570 102DOPC H11X 4950 2.725 4.657 7.704 2.7526 0.0769 0.6087 102DOPC H11Y 4951 2.724 4.496 7.644 0.2678 -0.7533 0.6548 102DOPC C312 4952 2.912 4.535 7.729 0.3721 -0.2046 -0.7460 102DOPC H12X 4953 2.933 4.430 7.759 1.2781 0.7170 2.2150 102DOPC H12Y 4954 2.967 4.598 7.802 2.2197 0.1991 -2.3834 102DOPC C313 4955 2.977 4.579 7.596 -0.5075 0.3678 0.4213 102DOPC H13X 4956 2.942 4.680 7.564 0.4583 0.0212 -1.9101 102DOPC H13Y 4957 3.085 4.603 7.610 -0.6441 0.8715 0.6431 102DOPC C314 4958 2.949 4.481 7.478 0.2401 0.0355 -0.4556 102DOPC H14X 4959 2.985 4.385 7.520 -0.2251 0.4094 0.8570 102DOPC H14Y 4960 2.841 4.476 7.453 0.7198 1.8704 -3.2650 102DOPC C315 4961 3.020 4.502 7.344 -0.7518 -0.4328 -0.7133 102DOPC H15X 4962 3.123 4.540 7.356 -1.4732 1.3099 0.4239 102DOPC H15Y 4963 2.971 4.590 7.296 1.5591 0.5841 -1.3089 102DOPC C316 4964 3.033 4.375 7.264 0.0114 0.6734 -0.4500 102DOPC H16X 4965 3.078 4.302 7.335 0.4334 2.6833 1.4451 102DOPC H16Y 4966 2.930 4.337 7.244 0.2423 -0.8160 0.9298 102DOPC C317 4967 3.113 4.382 7.133 -0.0968 -0.6890 0.9035 102DOPC H17X 4968 3.056 4.457 7.074 0.0448 -1.1806 0.1299 102DOPC H17Y 4969 3.217 4.419 7.150 0.0477 -1.1764 1.1127 102DOPC C318 4970 3.131 4.250 7.062 0.1526 -0.9411 -0.0418 102DOPC H18X 4971 3.167 4.189 7.147 0.1870 -0.1144 0.5468 102DOPC H18Y 4972 3.030 4.210 7.037 0.7289 -0.7683 -2.9758 102DOPC H18Z 4973 3.196 4.251 6.972 -1.7330 -2.3334 -1.5128 103DOPC N 4974 9.679 6.398 8.608 0.0044 -0.2948 0.4754 103DOPC C12 4975 9.683 6.497 8.498 0.4438 -0.0974 0.1151 103DOPC H12A 4976 9.785 6.531 8.491 0.4406 0.7195 3.0879 103DOPC H12B 4977 9.641 6.588 8.537 3.2151 1.3003 0.0460 103DOPC C13 4978 9.554 6.395 8.682 0.7060 0.2146 -0.0165 103DOPC H13A 4979 9.480 6.349 8.619 0.3527 -1.3296 1.4401 103DOPC H13B 4980 9.567 6.336 8.772 4.3877 -1.0681 -1.1674 103DOPC H13C 4981 9.517 6.492 8.711 -3.6727 -1.2652 -0.0220 103DOPC C14 4982 9.783 6.430 8.711 -0.1403 0.1158 -0.0633 103DOPC H14A 4983 9.783 6.534 8.738 -2.2030 0.5548 -1.5689 103DOPC H14B 4984 9.771 6.364 8.796 0.1468 0.3142 0.1336 103DOPC H14C 4985 9.884 6.420 8.674 -0.0744 1.0852 -0.1727 103DOPC C15 4986 9.716 6.259 8.552 -0.3349 0.2029 0.8158 103DOPC H15A 4987 9.649 6.223 8.476 0.8672 0.5338 -0.4358 103DOPC H15B 4988 9.736 6.184 8.628 1.8572 -0.7929 -0.6416 103DOPC H15C 4989 9.809 6.261 8.497 -1.1166 -1.8254 -0.6982 103DOPC C11 4990 9.612 6.451 8.364 -0.4455 -0.7561 0.8434 103DOPC H11A 4991 9.633 6.535 8.294 -0.8245 -1.7890 -0.5599 103DOPC H11B 4992 9.661 6.362 8.320 1.5151 -1.2713 3.7890 103DOPC P 4993 9.362 6.521 8.362 0.2506 -0.0623 0.3634 103DOPC O13 4994 9.394 6.633 8.456 0.0066 -0.1168 0.7968 103DOPC O14 4995 9.234 6.465 8.379 0.6364 0.0114 -0.2507 103DOPC O12 4996 9.474 6.413 8.376 -0.6547 0.0393 -0.3412 103DOPC O11 4997 9.373 6.569 8.216 -0.2640 -1.0968 0.2187 103DOPC C1 4998 9.335 6.472 8.112 0.2343 0.6212 0.3123 103DOPC HA 4999 9.224 6.469 8.108 0.1873 0.0977 1.4817 103DOPC HB 5000 9.368 6.369 8.136 1.5332 1.3054 1.5776 103DOPC C2 5001 9.376 6.506 7.968 -0.1817 0.1070 0.1736 103DOPC HS 5002 9.487 6.509 7.965 -0.2033 0.1659 -1.1215 103DOPC O21 5003 9.318 6.636 7.943 -0.2053 -0.2512 0.0086 103DOPC C21 5004 9.365 6.699 7.840 0.0384 0.0896 0.0851 103DOPC O22 5005 9.464 6.666 7.779 -0.5153 0.0272 -0.3892 103DOPC C22 5006 9.272 6.819 7.805 -0.2375 -0.6852 0.3164 103DOPC H2R 5007 9.295 6.884 7.893 1.4523 -0.1334 -0.4698 103DOPC H2S 5008 9.164 6.797 7.813 -0.2016 -0.5916 1.2776 103DOPC C3 5009 9.331 6.406 7.854 0.0830 -0.1032 -0.2426 103DOPC HX 5010 9.378 6.310 7.882 1.7572 0.9031 0.6015 103DOPC HY 5011 9.390 6.431 7.763 0.3945 0.5245 0.1195 103DOPC O31 5012 9.190 6.384 7.831 0.1031 0.2206 -0.4791 103DOPC C31 5013 9.124 6.309 7.920 0.5203 0.3139 -0.2681 103DOPC O32 5014 9.169 6.254 8.015 -0.0251 0.2037 0.2044 103DOPC C32 5015 8.983 6.279 7.869 0.8429 0.4865 0.3480 103DOPC H2X 5016 8.928 6.375 7.876 -1.1328 -0.4548 -1.3062 103DOPC H2Y 5017 8.972 6.236 7.767 -1.1797 1.3643 0.1475 103DOPC C23 5018 9.308 6.895 7.668 0.5558 -0.4744 -0.3550 103DOPC H3R 5019 9.418 6.906 7.653 0.6298 0.8408 0.9396 103DOPC H3S 5020 9.268 6.998 7.659 1.4558 -0.2462 -2.1535 103DOPC C24 5021 9.257 6.820 7.549 1.0426 -0.7515 0.3567 103DOPC H4R 5022 9.151 6.796 7.574 0.4109 2.1987 0.8892 103DOPC H4S 5023 9.314 6.728 7.526 0.5756 -0.6044 -1.6008 103DOPC C25 5024 9.241 6.903 7.420 0.5234 0.0949 -0.7881 103DOPC H5R 5025 9.226 7.010 7.445 -0.2816 -0.4048 1.0129 103DOPC H5S 5026 9.160 6.856 7.360 0.4404 -0.4312 -0.2749 103DOPC C26 5027 9.377 6.921 7.345 -0.1391 0.4074 -0.5816 103DOPC H6R 5028 9.427 6.821 7.345 0.9150 0.9166 0.4247 103DOPC H6S 5029 9.435 6.983 7.416 0.1923 0.5508 -0.9723 103DOPC C27 5030 9.362 6.983 7.207 -0.0489 -0.2770 0.0674 103DOPC H7R 5031 9.307 6.915 7.138 0.2524 -0.2552 -0.1972 103DOPC H7S 5032 9.463 6.978 7.161 0.4355 -0.3510 1.1159 103DOPC C28 5033 9.303 7.125 7.201 -0.1724 -0.1811 0.2623 103DOPC H8R 5034 9.371 7.173 7.275 -0.9511 -0.2893 1.0564 103DOPC H8S 5035 9.198 7.132 7.236 0.1703 -0.5562 1.3796 103DOPC C29 5036 9.309 7.196 7.071 -0.1293 -0.1588 0.0207 103DOPC H9R 5037 9.385 7.275 7.058 -1.5960 1.5277 1.2120 103DOPC C210 5038 9.236 7.167 6.963 0.4813 -0.2394 0.4967 103DOPC H10R 5039 9.253 7.228 6.873 -0.1718 -1.5631 -0.5669 103DOPC C211 5040 9.137 7.056 6.943 0.4150 0.5724 -0.7407 103DOPC H11R 5041 9.133 6.985 7.029 -1.2104 0.3859 -0.9294 103DOPC H11S 5042 9.167 6.980 6.868 -0.2675 0.6679 -1.1247 103DOPC C212 5043 8.989 7.094 6.920 0.0454 0.0267 0.0087 103DOPC H12R 5044 8.946 7.146 7.008 -0.6860 0.8791 -0.8369 103DOPC H12S 5045 8.941 6.994 6.912 0.7135 -0.1877 -2.0258 103DOPC C213 5046 8.965 7.183 6.800 0.6084 0.2414 0.3198 103DOPC H13R 5047 8.995 7.131 6.707 1.2098 3.0280 -1.1387 103DOPC H13S 5048 9.019 7.279 6.811 -2.8755 2.6153 -1.5119 103DOPC C214 5049 8.817 7.215 6.777 -0.1545 0.0643 0.1836 103DOPC H14R 5050 8.799 7.293 6.854 -1.5407 1.2262 -1.2313 103DOPC H14S 5051 8.753 7.125 6.793 2.6091 -2.1946 -0.7451 103DOPC C215 5052 8.799 7.279 6.634 0.2228 -0.0058 0.0396 103DOPC H15R 5053 8.833 7.202 6.561 3.5380 0.2809 1.1219 103DOPC H15S 5054 8.869 7.364 6.620 0.4911 -0.3303 -0.6402 103DOPC C216 5055 8.649 7.323 6.612 -0.5392 0.4132 -0.7021 103DOPC H16R 5056 8.576 7.247 6.648 -1.9825 1.6022 -1.0398 103DOPC H16S 5057 8.635 7.353 6.506 -2.2168 1.5355 -0.1912 103DOPC C217 5058 8.613 7.450 6.681 -0.1280 -0.2259 0.5234 103DOPC H17R 5059 8.680 7.535 6.657 -3.0160 1.6810 -1.4988 103DOPC H17S 5060 8.628 7.431 6.789 -1.4095 0.5532 0.8691 103DOPC C218 5061 8.470 7.516 6.652 0.1301 -0.9838 0.3086 103DOPC H18R 5062 8.446 7.587 6.734 -0.2132 -1.0992 0.3092 103DOPC H18S 5063 8.390 7.440 6.662 -0.1924 -0.4421 2.1951 103DOPC H18T 5064 8.470 7.572 6.556 -1.2320 2.5224 2.1680 103DOPC C33 5065 8.907 6.189 7.973 0.2589 -0.1044 0.7702 103DOPC H3X 5066 8.882 6.233 8.073 -1.2279 0.8935 -0.0034 103DOPC H3Y 5067 8.959 6.091 7.975 -0.5517 -0.7339 -3.0075 103DOPC C34 5068 8.766 6.159 7.922 -0.2016 0.1590 0.2240 103DOPC H4X 5069 8.782 6.102 7.828 0.0366 0.8196 -0.1424 103DOPC H4Y 5070 8.710 6.253 7.903 -0.2718 -0.0645 -0.7015 103DOPC C35 5071 8.667 6.074 8.011 -0.3135 -0.3083 0.0066 103DOPC H5X 5072 8.643 6.138 8.099 -2.2946 0.9424 -1.3731 103DOPC H5Y 5073 8.720 5.985 8.053 1.8224 1.1350 0.5224 103DOPC C36 5074 8.545 6.032 7.932 -0.0972 0.6486 -1.0672 103DOPC H6X 5075 8.498 6.119 7.881 -0.4649 -0.2844 -2.3792 103DOPC H6Y 5076 8.585 5.960 7.858 0.7894 -0.7562 0.6922 103DOPC C37 5077 8.426 5.964 8.015 0.4947 -0.4309 -0.3751 103DOPC H7X 5078 8.469 5.899 8.095 0.4285 1.1618 1.0133 103DOPC H7Y 5079 8.371 6.053 8.053 1.9276 1.2049 -1.9781 103DOPC C38 5080 8.316 5.879 7.940 0.0520 0.1793 0.0746 103DOPC H8X 5081 8.259 5.821 8.015 0.1196 0.3206 0.2352 103DOPC H8Y 5082 8.366 5.798 7.883 -1.2223 -2.0937 2.0364 103DOPC C39 5083 8.227 5.950 7.845 -0.2071 0.5253 -0.2800 103DOPC H9X 5084 8.150 6.009 7.898 -1.0642 0.3256 -1.2690 103DOPC C310 5085 8.219 5.938 7.712 -0.6968 -0.0423 -0.1803 103DOPC H10X 5086 8.150 5.999 7.653 -0.2511 1.4563 0.7845 103DOPC C311 5087 8.298 5.839 7.627 0.2410 -0.5311 -0.7957 103DOPC H11X 5088 8.276 5.737 7.666 1.1241 0.3631 2.2962 103DOPC H11Y 5089 8.408 5.849 7.643 0.3140 0.4362 -1.8246 103DOPC C312 5090 8.274 5.870 7.480 0.2715 -0.6946 0.0987 103DOPC H12X 5091 8.165 5.871 7.458 0.0269 -0.0846 1.2558 103DOPC H12Y 5092 8.322 5.785 7.426 0.5538 -0.9175 0.6904 103DOPC C313 5093 8.332 6.005 7.431 -0.1941 0.3692 -0.5857 103DOPC H13X 5094 8.277 6.094 7.470 1.0454 0.6723 0.5372 103DOPC H13Y 5095 8.437 6.011 7.464 -0.2997 -0.7850 0.0080 103DOPC C314 5096 8.337 6.022 7.273 -0.3181 0.8934 0.8387 103DOPC H14X 5097 8.397 5.935 7.240 -0.7278 0.9753 -0.1531 103DOPC H14Y 5098 8.232 6.014 7.240 -0.8628 1.5126 2.3000 103DOPC C315 5099 8.414 6.145 7.224 -0.1035 -0.3840 0.6401 103DOPC H15X 5100 8.519 6.148 7.259 0.8465 -1.5311 -1.8257 103DOPC H15Y 5101 8.359 6.233 7.262 -0.0489 -0.6951 1.4487 103DOPC C316 5102 8.414 6.160 7.071 0.2311 0.1263 -0.0889 103DOPC H16X 5103 8.308 6.163 7.037 -0.0805 -2.7571 0.4032 103DOPC H16Y 5104 8.452 6.259 7.039 -2.1666 1.0359 -0.2938 103DOPC C317 5105 8.466 6.042 6.984 -0.5817 -0.1328 -0.1588 103DOPC H17X 5106 8.573 6.031 7.012 -1.0033 -2.2658 0.7523 103DOPC H17Y 5107 8.429 5.941 7.011 0.0298 -1.1492 -2.8175 103DOPC C318 5108 8.435 6.056 6.834 -0.0221 -0.2713 -0.2872 103DOPC H18X 5109 8.470 5.967 6.777 -1.9903 -1.0376 -0.3809 103DOPC H18Y 5110 8.324 6.055 6.838 -0.0269 0.6499 0.0715 103DOPC H18Z 5111 8.474 6.152 6.793 0.7851 -1.3748 -2.2036 104DOPC N 5112 7.126 2.503 8.532 -0.0996 0.4174 0.0014 104DOPC C12 5113 7.234 2.462 8.431 -0.1392 -0.2605 0.1544 104DOPC H12A 5114 7.268 2.548 8.376 -0.6149 -1.2318 -1.7353 104DOPC H12B 5115 7.185 2.398 8.359 -0.5690 0.1722 0.0561 104DOPC C13 5116 7.186 2.610 8.616 0.1900 0.1919 -0.4314 104DOPC H13A 5117 7.176 2.713 8.583 0.4272 0.5864 0.6906 104DOPC H13B 5118 7.129 2.626 8.707 0.2564 0.1277 -0.3777 104DOPC H13C 5119 7.283 2.578 8.650 0.1700 -0.2292 -0.7601 104DOPC C14 5120 7.082 2.383 8.610 -0.6851 0.0696 0.2160 104DOPC H14A 5121 7.055 2.294 8.556 0.2599 0.7319 -1.4133 104DOPC H14B 5122 7.172 2.347 8.657 -0.1817 -0.2308 -0.9484 104DOPC H14C 5123 7.006 2.401 8.685 -1.0089 -1.9431 0.4327 104DOPC C15 5124 7.007 2.554 8.462 -0.5307 -0.1102 0.4083 104DOPC H15A 5125 7.041 2.642 8.411 -0.8307 -0.0159 0.3676 104DOPC H15B 5126 6.921 2.569 8.526 -0.2485 -0.3194 0.8357 104DOPC H15C 5127 6.977 2.493 8.378 -1.3226 1.7347 -0.7077 104DOPC C11 5128 7.359 2.380 8.483 0.2762 0.2618 -0.2223 104DOPC H11A 5129 7.436 2.377 8.404 0.0298 -2.8732 -0.4984 104DOPC H11B 5130 7.407 2.438 8.565 -0.1402 2.1090 -1.2430 104DOPC P 5131 7.274 2.138 8.426 0.0131 0.3636 -0.3307 104DOPC O13 5132 7.128 2.123 8.442 0.2358 0.8133 -0.0068 104DOPC O14 5133 7.358 2.016 8.435 0.2968 -0.3531 -0.2731 104DOPC O12 5134 7.324 2.248 8.530 0.2616 -0.2667 0.4005 104DOPC O11 5135 7.286 2.211 8.289 0.7550 -0.0082 0.5939 104DOPC C1 5136 7.278 2.161 8.155 -0.3791 0.5933 0.2324 104DOPC HA 5137 7.184 2.103 8.144 0.3515 -0.7168 0.7709 104DOPC HB 5138 7.362 2.089 8.146 -0.7088 -0.0953 2.1504 104DOPC C2 5139 7.286 2.275 8.059 -0.4001 -0.1501 -0.0499 104DOPC HS 5140 7.376 2.333 8.088 -0.1137 -1.4263 1.8482 104DOPC O21 5141 7.172 2.362 8.092 0.1957 0.0593 -0.6356 104DOPC C21 5142 7.188 2.485 8.032 -0.0754 0.1004 -0.1957 104DOPC O22 5143 7.284 2.515 7.967 -0.2932 0.1590 -0.1292 104DOPC C22 5144 7.059 2.569 8.048 0.0119 -0.0471 -0.2631 104DOPC H2R 5145 7.024 2.558 8.153 0.9822 0.1526 0.0953 104DOPC H2S 5146 6.970 2.522 8.001 0.1194 -0.7779 0.2472 104DOPC C3 5147 7.288 2.220 7.909 -0.1642 -0.6244 0.3414 104DOPC HX 5148 7.388 2.174 7.894 0.3503 -0.4184 2.7960 104DOPC HY 5149 7.279 2.305 7.838 -1.3916 -2.6642 -2.0993 104DOPC O31 5150 7.174 2.136 7.878 -0.7462 -0.1685 -0.2734 104DOPC C31 5151 7.196 2.009 7.835 0.2604 -0.7952 -0.5015 104DOPC O32 5152 7.300 1.958 7.813 0.4964 -0.1320 0.0233 104DOPC C32 5153 7.066 1.928 7.853 -0.0828 0.4780 0.1051 104DOPC H2X 5154 7.056 1.906 7.961 0.4737 -2.7989 -0.3962 104DOPC H2Y 5155 6.985 1.988 7.808 -0.0889 1.9104 1.9133 104DOPC C23 5156 7.072 2.720 8.025 -0.4954 -0.0862 -0.3231 104DOPC H3R 5157 7.179 2.742 8.040 -0.3452 -1.0472 0.0763 104DOPC H3S 5158 7.003 2.763 8.101 -0.1580 -0.0212 -0.0513 104DOPC C24 5159 7.030 2.765 7.885 0.1108 0.6183 -0.2213 104DOPC H4R 5160 7.075 2.688 7.820 0.1701 -1.0051 1.6620 104DOPC H4S 5161 7.096 2.853 7.867 2.8468 -1.0416 0.9933 104DOPC C25 5162 6.881 2.774 7.871 0.3946 0.5942 -0.6377 104DOPC H5R 5163 6.840 2.861 7.927 0.3027 1.0186 -1.3408 104DOPC H5S 5164 6.827 2.684 7.907 0.4786 1.2120 1.1294 104DOPC C26 5165 6.828 2.789 7.724 0.0394 -0.1764 -0.6679 104DOPC H6R 5166 6.893 2.743 7.646 0.2133 0.0184 -0.6406 104DOPC H6S 5167 6.821 2.899 7.710 -2.9428 -0.3132 -0.7671 104DOPC C27 5168 6.681 2.746 7.702 -0.3964 0.4399 -0.1654 104DOPC H7R 5169 6.620 2.802 7.776 2.3129 -1.7936 4.1686 104DOPC H7S 5170 6.676 2.642 7.741 0.1677 1.4372 2.8534 104DOPC C28 5171 6.640 2.769 7.557 0.3886 -0.4881 0.1215 104DOPC H8R 5172 6.674 2.874 7.545 1.5770 -0.7678 0.8757 104DOPC H8S 5173 6.529 2.763 7.548 0.2624 -0.5921 1.5130 104DOPC C29 5174 6.699 2.660 7.473 0.0505 -0.0542 -0.2587 104DOPC H9R 5175 6.664 2.560 7.503 -2.4661 0.6061 -0.7945 104DOPC C210 5176 6.784 2.681 7.366 0.4079 0.0432 1.0057 104DOPC H10R 5177 6.821 2.597 7.306 1.9704 1.9771 -0.8751 104DOPC C211 5178 6.813 2.813 7.302 -0.2893 -0.0186 0.4099 104DOPC H11R 5179 6.736 2.885 7.338 -0.3153 -0.7891 1.9868 104DOPC H11S 5180 6.812 2.805 7.191 2.2447 -0.4057 0.3592 104DOPC C212 5181 6.949 2.877 7.333 0.3919 -0.0066 0.1723 104DOPC H12R 5182 7.031 2.833 7.273 -0.1456 0.7392 -1.1540 104DOPC H12S 5183 6.954 2.858 7.443 0.4117 -0.0165 0.1694 104DOPC C213 5184 6.952 3.030 7.296 0.4175 0.2092 -0.4828 104DOPC H13R 5185 7.044 3.078 7.337 -0.5259 -0.7605 3.0985 104DOPC H13S 5186 6.869 3.073 7.356 -0.1453 -1.0792 -0.3135 104DOPC C214 5187 6.927 3.061 7.152 0.0031 -0.4024 0.1707 104DOPC H14R 5188 6.923 3.172 7.148 0.7797 -0.3691 0.3319 104DOPC H14S 5189 6.826 3.021 7.128 0.4263 0.1290 -2.9176 104DOPC C215 5190 7.028 2.997 7.050 -0.4932 0.3799 0.0478 104DOPC H15R 5191 7.021 2.890 7.081 2.9577 0.3071 1.0082 104DOPC H15S 5192 7.130 3.034 7.072 -0.1775 -0.1917 -0.4383 104DOPC C216 5193 6.996 3.016 6.900 -0.0190 0.3111 -0.2919 104DOPC H16R 5194 6.913 2.945 6.878 2.3386 -3.2582 1.3512 104DOPC H16S 5195 7.084 2.974 6.846 -0.2767 -2.9582 1.6003 104DOPC C217 5196 6.979 3.160 6.847 -0.3848 -0.0871 0.2726 104DOPC H17R 5197 7.054 3.234 6.882 1.0331 0.1175 -2.8890 104DOPC H17S 5198 6.884 3.192 6.895 -0.2004 0.3674 0.3413 104DOPC C218 5199 6.959 3.174 6.697 -0.0113 0.1852 0.1016 104DOPC H18R 5200 6.941 3.275 6.655 -0.0925 -0.3621 -1.2417 104DOPC H18S 5201 6.874 3.104 6.678 0.0816 0.1217 -0.0843 104DOPC H18T 5202 7.049 3.142 6.642 -1.6350 -0.8332 -2.1384 104DOPC C33 5203 7.069 1.786 7.790 -0.0208 0.3664 1.0392 104DOPC H3X 5204 7.142 1.710 7.826 2.6771 1.8699 -0.9001 104DOPC H3Y 5205 7.092 1.793 7.681 -0.5532 0.4938 0.9276 104DOPC C34 5206 6.920 1.731 7.776 -0.6182 -0.3240 -0.3381 104DOPC H4X 5207 6.864 1.812 7.724 -0.2794 0.1308 -0.0024 104DOPC H4Y 5208 6.860 1.702 7.865 -0.0400 -0.4826 0.0031 104DOPC C35 5209 6.923 1.610 7.687 0.1197 -0.1982 0.3269 104DOPC H5X 5210 6.956 1.526 7.752 -1.5928 -1.0742 0.1307 104DOPC H5Y 5211 7.003 1.633 7.613 1.5362 0.0333 1.8639 104DOPC C36 5212 6.792 1.570 7.623 -0.3221 -0.0886 0.2702 104DOPC H6X 5213 6.802 1.467 7.582 0.5899 0.8815 -2.1650 104DOPC H6Y 5214 6.706 1.569 7.694 -0.4710 -0.3147 0.0858 104DOPC C37 5215 6.766 1.669 7.503 0.3315 0.5584 -0.5537 104DOPC H7X 5216 6.819 1.765 7.520 0.7216 0.3583 -0.6254 104DOPC H7Y 5217 6.830 1.620 7.426 0.7569 0.1123 0.0596 104DOPC C38 5218 6.623 1.671 7.448 0.2042 -0.3440 -0.2390 104DOPC H8X 5219 6.606 1.761 7.386 0.2670 0.5486 1.0025 104DOPC H8Y 5220 6.555 1.678 7.536 -0.0575 1.5705 -0.5638 104DOPC C39 5221 6.577 1.543 7.382 0.3456 0.4833 -0.2385 104DOPC H9X 5222 6.558 1.469 7.461 0.8863 1.9290 1.3203 104DOPC C310 5223 6.535 1.513 7.256 0.2221 0.0369 -0.4344 104DOPC H10X 5224 6.491 1.414 7.233 -1.1893 0.2733 1.0524 104DOPC C311 5225 6.539 1.607 7.138 -0.1694 -1.6721 -0.0007 104DOPC H11X 5226 6.557 1.715 7.160 0.5024 -1.6108 -0.8115 104DOPC H11Y 5227 6.439 1.603 7.091 -1.6539 -2.0113 2.9646 104DOPC C312 5228 6.652 1.567 7.039 0.5895 -0.2807 -0.1507 104DOPC H12X 5229 6.747 1.564 7.095 -0.7962 -1.9473 2.2749 104DOPC H12Y 5230 6.645 1.645 6.959 0.6018 -1.8510 -1.7485 104DOPC C313 5231 6.630 1.427 6.974 -0.0875 0.1497 -0.4567 104DOPC H13X 5232 6.627 1.342 7.046 -1.4262 1.2678 0.8668 104DOPC H13Y 5233 6.530 1.427 6.925 -0.5292 1.9752 0.3762 104DOPC C314 5234 6.740 1.397 6.869 0.1651 0.1653 0.5728 104DOPC H14X 5235 6.722 1.300 6.816 -0.4128 -0.3314 1.6373 104DOPC H14Y 5236 6.751 1.482 6.798 0.5266 0.9144 1.5106 104DOPC C315 5237 6.879 1.382 6.931 -0.1372 0.1702 -0.3017 104DOPC H15X 5238 6.873 1.321 7.024 2.5216 -2.7515 -1.8494 104DOPC H15Y 5239 6.918 1.482 6.957 -0.9681 0.6759 -0.9779 104DOPC C316 5240 6.979 1.315 6.834 0.3020 0.2645 -0.3939 104DOPC H16X 5241 6.932 1.228 6.783 0.1077 -0.6698 1.2799 104DOPC H16Y 5242 7.011 1.391 6.760 -2.6465 1.6974 -0.3121 104DOPC C317 5243 7.099 1.259 6.912 0.1385 0.4005 0.0044 104DOPC H17X 5244 7.148 1.335 6.977 2.5712 -0.8869 -0.2075 104DOPC H17Y 5245 7.065 1.176 6.977 3.2522 -1.8505 -1.0459 104DOPC C318 5246 7.205 1.197 6.816 -0.3973 0.2562 0.4839 104DOPC H18X 5247 7.164 1.107 6.764 0.5342 0.1404 -0.0722 104DOPC H18Y 5248 7.228 1.277 6.742 -0.3268 0.7376 1.0234 104DOPC H18Z 5249 7.294 1.168 6.876 0.7005 0.1341 -1.1419 105DOPC N 5250 1.462 4.740 8.090 -0.0202 -0.6833 -0.3950 105DOPC C12 5251 1.558 4.644 8.012 -0.0479 -0.3971 -0.0426 105DOPC H12A 5252 1.559 4.675 7.909 0.0525 0.6334 0.2529 105DOPC H12B 5253 1.514 4.545 8.017 0.4558 -0.5885 0.8843 105DOPC C13 5254 1.466 4.715 8.237 -0.3660 0.3577 -1.2069 105DOPC H13A 5255 1.387 4.772 8.283 0.4847 0.1079 0.6261 105DOPC H13B 5256 1.464 4.610 8.260 -1.5889 1.0688 2.7057 105DOPC H13C 5257 1.557 4.758 8.276 0.2695 0.7348 -3.0011 105DOPC C14 5258 1.325 4.732 8.037 0.4992 0.0973 -0.6401 105DOPC H14A 5259 1.256 4.805 8.077 0.5109 0.1105 -0.6443 105DOPC H14B 5260 1.335 4.759 7.933 -0.8817 1.6923 -0.4018 105DOPC H14C 5261 1.277 4.636 8.051 -0.1154 0.2782 -1.4618 105DOPC C15 5262 1.495 4.888 8.063 -0.4048 0.2615 0.0637 105DOPC H15A 5263 1.448 4.952 8.136 -0.2637 -0.3934 0.7461 105DOPC H15B 5264 1.447 4.918 7.971 1.4106 0.5728 -0.8263 105DOPC H15C 5265 1.603 4.894 8.072 -0.0178 -3.4907 -0.6009 105DOPC C11 5266 1.710 4.638 8.051 1.2368 0.4111 -0.2838 105DOPC H11A 5267 1.718 4.610 8.158 0.3377 5.1143 1.2734 105DOPC H11B 5268 1.759 4.572 7.976 1.0227 0.1688 -0.2080 105DOPC P 5269 1.843 4.833 7.922 0.0299 0.2988 -0.3154 105DOPC O13 5270 1.981 4.843 7.973 0.5553 0.1682 -0.7200 105DOPC O14 5271 1.779 4.959 7.890 -0.0299 -0.1850 0.2122 105DOPC O12 5272 1.761 4.767 8.047 -0.1291 -0.9823 0.2449 105DOPC O11 5273 1.832 4.729 7.795 -0.1158 -0.0997 -0.1077 105DOPC C1 5274 1.891 4.750 7.673 -0.6586 0.0094 0.6639 105DOPC HA 5275 1.938 4.658 7.631 -3.2110 -0.0860 -2.3897 105DOPC HB 5276 1.973 4.824 7.682 2.4037 -3.0661 0.2899 105DOPC C2 5277 1.789 4.787 7.558 0.1748 0.0588 -0.4833 105DOPC HS 5278 1.726 4.871 7.595 -0.0653 -0.5380 0.5051 105DOPC O21 5279 1.715 4.665 7.537 -0.7013 -0.5090 0.4669 105DOPC C21 5280 1.600 4.648 7.605 0.0639 0.0515 0.0171 105DOPC O22 5281 1.545 4.737 7.666 -0.4900 -0.4831 -0.1724 105DOPC C22 5282 1.545 4.508 7.578 0.5663 -0.1606 -0.0549 105DOPC H2R 5283 1.514 4.465 7.676 1.9336 -0.5300 0.2454 105DOPC H2S 5284 1.626 4.463 7.516 1.9032 0.6413 1.0660 105DOPC C3 5285 1.858 4.820 7.424 -0.6666 0.6616 -0.0087 105DOPC HX 5286 1.784 4.864 7.354 -1.5312 -0.7695 -0.0386 105DOPC HY 5287 1.895 4.726 7.379 -0.4145 0.8147 -0.1217 105DOPC O31 5288 1.973 4.909 7.455 -0.3178 -0.1195 0.2608 105DOPC C31 5289 1.945 5.030 7.509 -0.8142 0.5265 0.5308 105DOPC O32 5290 1.840 5.074 7.532 0.0578 -0.8105 0.0755 105DOPC C32 5291 2.077 5.094 7.557 -0.1816 -0.3128 0.0052 105DOPC H2X 5292 2.073 5.079 7.667 -2.8132 -0.1892 -0.0128 105DOPC H2Y 5293 2.162 5.039 7.510 0.5784 0.8656 -0.0492 105DOPC C23 5294 1.421 4.502 7.484 0.3704 -0.1352 0.4582 105DOPC H3R 5295 1.351 4.574 7.531 -0.7541 -0.1383 -1.1131 105DOPC H3S 5296 1.371 4.404 7.472 0.8544 -0.2544 -0.7370 105DOPC C24 5297 1.445 4.533 7.340 -0.0973 -0.7880 -0.0549 105DOPC H4R 5298 1.495 4.632 7.339 -0.9931 -0.3028 1.1170 105DOPC H4S 5299 1.345 4.542 7.293 0.5817 2.9610 -1.1352 105DOPC C25 5300 1.525 4.429 7.259 -0.0458 -0.3627 -0.0002 105DOPC H5R 5301 1.454 4.344 7.255 -0.7064 0.2055 -0.7114 105DOPC H5S 5302 1.614 4.403 7.320 -0.8098 1.8859 2.2307 105DOPC C26 5303 1.562 4.478 7.115 -0.2572 -0.0980 0.4443 105DOPC H6R 5304 1.481 4.540 7.072 1.3832 1.4119 -0.5949 105DOPC H6S 5305 1.590 4.389 7.053 -0.3294 0.7032 -0.7763 105DOPC C27 5306 1.685 4.568 7.125 -0.6859 0.2236 -0.1111 105DOPC H7R 5307 1.759 4.516 7.190 -1.3039 -0.0068 0.4188 105DOPC H7S 5308 1.671 4.667 7.173 2.3818 0.3443 0.7633 105DOPC C28 5309 1.740 4.599 6.985 0.1450 0.4597 -0.1301 105DOPC H8R 5310 1.783 4.510 6.934 -1.8077 -0.3629 -0.4296 105DOPC H8S 5311 1.813 4.681 7.000 -0.1556 0.7377 -0.1834 105DOPC C29 5312 1.640 4.662 6.891 0.6833 0.3937 -0.2540 105DOPC H9R 5313 1.542 4.692 6.931 1.5866 1.3901 1.3167 105DOPC C210 5314 1.674 4.708 6.765 0.2054 0.6311 -0.2307 105DOPC H10R 5315 1.602 4.754 6.696 0.7813 1.0839 -0.5390 105DOPC C211 5316 1.809 4.691 6.703 0.3085 0.8606 -0.1488 105DOPC H11R 5317 1.858 4.597 6.737 1.3768 2.2835 2.5343 105DOPC H11S 5318 1.876 4.774 6.735 -0.0625 0.4021 1.9882 105DOPC C212 5319 1.802 4.681 6.544 -0.8210 -0.2487 0.8215 105DOPC H12R 5320 1.718 4.613 6.518 -0.4558 -0.5483 0.4021 105DOPC H12S 5321 1.900 4.636 6.517 -1.1399 -0.6650 0.3559 105DOPC C213 5322 1.786 4.813 6.473 0.2221 -0.2916 0.5220 105DOPC H13R 5323 1.891 4.850 6.465 0.5995 -1.5335 -0.7955 105DOPC H13S 5324 1.728 4.885 6.533 2.4269 -0.8770 3.5838 105DOPC C214 5325 1.729 4.801 6.326 0.0289 -0.3447 -0.2538 105DOPC H14R 5326 1.647 4.728 6.341 -0.9263 0.7445 0.0139 105DOPC H14S 5327 1.798 4.752 6.254 -0.3222 -0.4009 -0.5528 105DOPC C215 5328 1.673 4.936 6.271 -0.2851 -0.3305 0.5568 105DOPC H15R 5329 1.750 5.008 6.306 0.0934 -0.8535 0.8123 105DOPC H15S 5330 1.578 4.965 6.320 -1.2253 -0.9713 -0.8500 105DOPC C216 5331 1.670 4.929 6.113 -0.5310 0.2809 -0.2639 105DOPC H16R 5332 1.597 4.852 6.082 -0.9390 0.7312 -0.4409 105DOPC H16S 5333 1.769 4.899 6.074 -0.5416 0.5114 -0.4667 105DOPC C217 5334 1.619 5.060 6.045 0.0011 -0.1710 0.0279 105DOPC H17R 5335 1.688 5.144 6.069 -1.1225 0.6532 0.4716 105DOPC H17S 5336 1.515 5.075 6.082 0.3345 -2.1195 1.9572 105DOPC C218 5337 1.631 5.048 5.898 0.1503 -0.4157 0.2072 105DOPC H18R 5338 1.610 5.138 5.836 1.9806 0.5510 0.9154 105DOPC H18S 5339 1.557 4.969 5.870 0.4019 -0.4574 -0.3674 105DOPC H18T 5340 1.735 5.022 5.870 -0.4806 -0.1742 -2.7299 105DOPC C33 5341 2.090 5.250 7.550 0.0262 0.3150 0.1534 105DOPC H3X 5342 2.180 5.275 7.610 -0.4207 0.9126 0.5926 105DOPC H3Y 5343 1.997 5.295 7.592 -0.2568 -0.1275 0.0085 105DOPC C34 5344 2.108 5.317 7.412 -0.0667 -0.6014 0.6756 105DOPC H4X 5345 2.031 5.277 7.343 -0.3633 1.0373 0.0094 105DOPC H4Y 5346 2.214 5.297 7.387 -0.1455 0.3824 -0.5583 105DOPC C35 5347 2.080 5.472 7.412 0.6508 0.1811 -1.0493 105DOPC H5X 5348 2.169 5.512 7.464 -0.4118 0.6648 0.4642 105DOPC H5Y 5349 1.991 5.503 7.471 0.3389 0.5586 -1.7012 105DOPC C36 5350 2.057 5.536 7.276 0.0359 0.4027 -0.5286 105DOPC H6X 5351 1.965 5.493 7.232 0.0814 2.5501 -2.9016 105DOPC H6Y 5352 2.031 5.641 7.301 -1.1704 -0.2894 1.3304 105DOPC C37 5353 2.178 5.524 7.189 -0.0756 0.1660 0.4135 105DOPC H7X 5354 2.271 5.546 7.246 0.8249 -1.2637 -0.4518 105DOPC H7Y 5355 2.177 5.419 7.155 -1.6246 -0.1269 1.2385 105DOPC C38 5356 2.170 5.620 7.065 0.5398 -0.3348 0.1327 105DOPC H8X 5357 2.142 5.720 7.102 0.5071 -0.1363 -0.4220 105DOPC H8Y 5358 2.085 5.580 7.004 0.2533 -1.0910 0.9961 105DOPC C39 5359 2.300 5.627 6.989 0.6494 -0.2491 0.6832 105DOPC H9X 5360 2.389 5.646 7.051 0.0441 1.3771 1.1364 105DOPC C310 5361 2.312 5.622 6.854 -0.7879 -0.1731 -0.7244 105DOPC H10X 5362 2.416 5.620 6.816 -0.1771 1.9787 0.6555 105DOPC C311 5363 2.207 5.609 6.750 -0.6036 0.4261 0.0517 105DOPC H11X 5364 2.190 5.697 6.684 -2.0360 0.8958 1.0067 105DOPC H11Y 5365 2.108 5.594 6.798 -0.6539 -2.3349 -0.7121 105DOPC C312 5366 2.236 5.487 6.660 0.8189 0.2616 -0.1451 105DOPC H12X 5367 2.326 5.511 6.600 -0.8429 1.3918 -2.3324 105DOPC H12Y 5368 2.152 5.478 6.588 1.8672 -0.8598 -1.2769 105DOPC C313 5369 2.253 5.353 6.723 -0.1896 0.5563 -0.2033 105DOPC H13X 5370 2.345 5.347 6.785 0.8693 1.2490 -1.6416 105DOPC H13Y 5371 2.180 5.336 6.806 1.0714 1.4197 1.1425 105DOPC C314 5372 2.230 5.236 6.627 -0.1458 0.1536 0.1032 105DOPC H14X 5373 2.231 5.151 6.699 0.9484 0.0320 -0.0461 105DOPC H14Y 5374 2.132 5.246 6.576 -0.0711 2.1890 0.2676 105DOPC C315 5375 2.355 5.220 6.535 -0.3089 -0.2239 0.3289 105DOPC H15X 5376 2.435 5.197 6.608 0.1064 1.7064 0.5570 105DOPC H15Y 5377 2.381 5.318 6.488 2.2854 -1.3262 -0.6622 105DOPC C316 5378 2.323 5.114 6.433 -0.8423 -0.1280 -0.4468 105DOPC H16X 5379 2.236 5.147 6.371 0.1187 1.3417 -1.0546 105DOPC H16Y 5380 2.405 5.084 6.364 -0.7273 2.0670 -1.3679 105DOPC C317 5381 2.280 4.970 6.493 0.9321 0.0550 -0.0582 105DOPC H17X 5382 2.363 4.933 6.557 1.3433 -0.9891 -1.1446 105DOPC H17Y 5383 2.189 4.987 6.555 0.2684 1.1371 -1.2944 105DOPC C318 5384 2.252 4.872 6.382 0.2056 -0.5152 -1.0420 105DOPC H18X 5385 2.232 4.769 6.419 1.6427 -0.7980 -1.0012 105DOPC H18Y 5386 2.157 4.902 6.333 -1.2008 -0.4917 1.4938 105DOPC H18Z 5387 2.328 4.866 6.302 -0.8354 0.6091 -2.1643 106DOPC N 5388 3.574 3.761 8.705 0.1436 0.1088 0.2121 106DOPC C12 5389 3.691 3.755 8.613 -1.0066 -0.2144 -0.4255 106DOPC H12A 5390 3.649 3.726 8.518 1.1308 -0.4366 -1.3680 106DOPC H12B 5391 3.751 3.668 8.635 0.8549 1.2481 0.5693 106DOPC C13 5392 3.617 3.798 8.839 0.1119 -0.3754 -0.1688 106DOPC H13A 5393 3.537 3.783 8.910 -0.9478 -1.2890 -1.4871 106DOPC H13B 5394 3.696 3.729 8.864 -0.2992 -2.0136 -2.9662 106DOPC H13C 5395 3.643 3.902 8.848 0.0633 -0.5497 5.9743 106DOPC C14 5396 3.509 3.625 8.725 0.2431 0.1185 0.3162 106DOPC H14A 5397 3.573 3.556 8.779 -0.0158 0.9545 1.7339 106DOPC H14B 5398 3.424 3.632 8.790 -1.5285 -2.0473 -1.5876 106DOPC H14C 5399 3.486 3.577 8.631 0.9867 0.1705 0.1009 106DOPC C15 5400 3.468 3.857 8.651 0.0368 0.5500 -0.2318 106DOPC H15A 5401 3.496 3.961 8.650 2.1683 0.0300 0.4369 106DOPC H15B 5402 3.375 3.849 8.706 0.3952 1.3403 0.5273 106DOPC H15C 5403 3.427 3.833 8.554 -0.4632 -1.4453 0.4321 106DOPC C11 5404 3.778 3.885 8.599 0.4294 -0.4261 0.5876 106DOPC H11A 5405 3.833 3.887 8.502 0.2868 -0.4341 0.5056 106DOPC H11B 5406 3.725 3.982 8.608 3.7949 1.4659 1.5681 106DOPC P 5407 3.996 3.821 8.736 -0.1374 0.1660 -0.0336 106DOPC O13 5408 3.950 3.682 8.766 0.0245 0.2576 -0.8188 106DOPC O14 5409 4.086 3.889 8.836 -0.7688 -0.0699 0.3327 106DOPC O12 5410 3.864 3.906 8.714 -0.1682 0.0842 -0.4609 106DOPC O11 5411 4.077 3.829 8.588 0.6549 0.8415 0.1447 106DOPC C1 5412 4.098 3.960 8.543 0.6804 0.9390 -0.0539 106DOPC HA 5413 4.155 4.024 8.613 1.9243 -0.0189 -0.1547 106DOPC HB 5414 3.999 4.011 8.530 0.5799 1.1509 1.4135 106DOPC C2 5415 4.189 3.963 8.411 0.1965 -0.3573 0.1891 106DOPC HS 5416 4.292 3.939 8.445 0.1521 -1.5417 -0.4551 106DOPC O21 5417 4.177 4.104 8.367 0.6946 -0.0041 -0.3478 106DOPC C21 5418 4.273 4.141 8.275 0.1833 0.5676 0.1889 106DOPC O22 5419 4.374 4.082 8.251 -0.9033 0.1133 -0.4975 106DOPC C22 5420 4.246 4.286 8.243 0.6989 0.0912 -0.2751 106DOPC H2R 5421 4.309 4.346 8.312 -1.9285 3.2229 -0.3485 106DOPC H2S 5422 4.136 4.302 8.236 0.8053 0.5020 -1.1180 106DOPC C3 5423 4.130 3.867 8.309 0.1346 0.0332 -0.2155 106DOPC HX 5424 4.021 3.882 8.289 0.2022 -2.1946 -2.8329 106DOPC HY 5425 4.127 3.764 8.350 -1.7771 0.6402 1.3142 106DOPC O31 5426 4.192 3.879 8.175 0.3271 -0.0089 0.3822 106DOPC C31 5427 4.253 3.771 8.131 0.3991 1.1337 -0.8411 106DOPC O32 5428 4.228 3.655 8.170 0.3903 -0.0769 0.1459 106DOPC C32 5429 4.347 3.803 8.018 0.1001 -0.0812 -0.6946 106DOPC H2X 5430 4.430 3.866 8.056 -0.3513 -0.7814 1.6058 106DOPC H2Y 5431 4.396 3.709 7.983 0.5245 0.1915 -0.8349 106DOPC C23 5432 4.306 4.320 8.107 0.2871 -0.9708 0.3353 106DOPC H3R 5433 4.410 4.282 8.108 0.6404 -0.0957 -0.7974 106DOPC H3S 5434 4.312 4.429 8.088 0.2748 -1.4257 -2.8102 106DOPC C24 5435 4.228 4.259 7.993 0.4717 0.1366 0.4847 106DOPC H4R 5436 4.186 4.164 8.032 0.8996 -1.9326 -3.5272 106DOPC H4S 5437 4.299 4.225 7.914 -0.2665 -0.7729 0.1992 106DOPC C25 5438 4.110 4.340 7.935 0.6172 -0.1950 0.9413 106DOPC H5R 5439 4.163 4.431 7.901 0.3438 -0.7572 -1.1445 106DOPC H5S 5440 4.039 4.371 8.015 1.1538 1.4317 0.8137 106DOPC C26 5441 4.043 4.281 7.807 0.6534 -0.8329 0.0751 106DOPC H6R 5442 4.026 4.173 7.829 0.4255 -0.4471 1.9043 106DOPC H6S 5443 4.120 4.290 7.728 0.6835 1.6464 0.3194 106DOPC C27 5444 3.923 4.360 7.751 -0.8069 0.3426 0.1067 106DOPC H7R 5445 3.957 4.465 7.737 2.8187 -0.6485 0.5417 106DOPC H7S 5446 3.839 4.373 7.823 0.2017 2.3353 1.0107 106DOPC C28 5447 3.899 4.310 7.603 -0.4161 -0.2203 0.0933 106DOPC H8R 5448 3.878 4.201 7.616 2.4444 -0.6620 2.1215 106DOPC H8S 5449 3.994 4.334 7.549 -0.6184 0.0830 -0.1282 106DOPC C29 5450 3.788 4.387 7.533 -0.0405 0.4453 0.2809 106DOPC H9R 5451 3.686 4.350 7.547 -0.2165 1.6828 2.9519 106DOPC C210 5452 3.808 4.473 7.435 0.7117 0.2168 -0.5667 106DOPC H10R 5453 3.723 4.526 7.392 1.0157 0.1818 -1.2217 106DOPC C211 5454 3.941 4.515 7.370 0.6767 0.0349 -0.0525 106DOPC H11R 5455 4.023 4.519 7.446 1.0817 -0.7423 -0.4401 106DOPC H11S 5456 3.926 4.619 7.334 0.2106 -0.4047 -1.1708 106DOPC C212 5457 3.995 4.444 7.242 -0.0417 0.4930 -0.8280 106DOPC H12R 5458 4.021 4.340 7.271 -1.2982 1.0675 3.0094 106DOPC H12S 5459 4.084 4.493 7.199 0.1801 -0.2463 -1.2346 106DOPC C213 5460 3.891 4.439 7.126 -0.1606 0.4038 -0.6578 106DOPC H13R 5461 3.947 4.464 7.033 2.1450 0.7178 0.7265 106DOPC H13S 5462 3.824 4.524 7.152 0.8792 0.6350 1.5553 106DOPC C214 5463 3.815 4.306 7.127 0.0362 0.4016 -0.1970 106DOPC H14R 5464 3.773 4.292 7.228 0.6387 3.5275 0.5857 106DOPC H14S 5465 3.888 4.225 7.106 -0.5511 -0.9024 2.4321 106DOPC C215 5466 3.702 4.293 7.023 0.5111 -0.0062 -0.3619 106DOPC H15R 5467 3.760 4.308 6.930 -0.2565 2.1271 -0.5607 106DOPC H15S 5468 3.626 4.375 7.021 -0.5171 -0.9309 -0.5772 106DOPC C216 5469 3.617 4.162 7.021 0.2098 0.5379 0.2315 106DOPC H16R 5470 3.683 4.076 6.997 -2.0585 -1.7997 1.6920 106DOPC H16S 5471 3.537 4.174 6.945 0.6164 0.3321 -0.2390 106DOPC C217 5472 3.541 4.132 7.155 0.5627 0.1345 0.3958 106DOPC H17R 5473 3.478 4.221 7.176 0.7630 0.0713 1.2968 106DOPC H17S 5474 3.611 4.120 7.240 0.9214 2.2476 0.4624 106DOPC C218 5475 3.445 4.019 7.161 -0.2083 0.3530 -0.2822 106DOPC H18R 5476 3.372 4.040 7.242 -0.0769 3.9159 -0.9171 106DOPC H18S 5477 3.493 3.919 7.161 -2.3376 -0.7375 0.0818 106DOPC H18T 5478 3.379 4.016 7.071 -0.3828 0.4907 -0.1600 106DOPC C33 5479 4.283 3.881 7.906 0.0304 0.5778 -0.6478 106DOPC H3X 5480 4.356 3.956 7.868 0.6550 -0.4808 -1.6014 106DOPC H3Y 5481 4.197 3.940 7.946 0.1750 0.3924 -0.0457 106DOPC C34 5482 4.244 3.802 7.775 0.3119 -0.3403 -0.1642 106DOPC H4X 5483 4.179 3.720 7.810 -1.0412 1.5583 2.0127 106DOPC H4Y 5484 4.340 3.773 7.727 0.9371 1.7381 -0.2657 106DOPC C35 5485 4.164 3.893 7.683 0.4591 0.3619 0.2504 106DOPC H5X 5486 4.204 3.996 7.687 0.5573 0.2881 2.2101 106DOPC H5Y 5487 4.060 3.895 7.721 1.0881 -1.3643 2.3157 106DOPC C36 5488 4.164 3.835 7.542 0.0699 0.8567 0.0375 106DOPC H6X 5489 4.266 3.845 7.498 0.0879 -1.9667 -0.7849 106DOPC H6Y 5490 4.126 3.730 7.541 -0.3107 0.9876 0.7701 106DOPC C37 5491 4.069 3.916 7.448 -0.3156 -0.6490 0.0174 106DOPC H7X 5492 3.975 3.930 7.507 0.5565 -1.7129 1.7378 106DOPC H7Y 5493 4.104 4.021 7.436 -1.7408 0.0118 1.2570 106DOPC C38 5494 4.034 3.851 7.315 0.3505 -0.0493 0.5288 106DOPC H8X 5495 3.941 3.897 7.276 1.5789 0.6570 -1.7309 106DOPC H8Y 5496 4.005 3.746 7.338 -0.5192 0.5222 2.2031 106DOPC C39 5497 4.125 3.864 7.200 -0.6382 0.8599 0.2052 106DOPC H9X 5498 4.135 3.962 7.151 -0.4608 0.8634 0.2475 106DOPC C310 5499 4.197 3.762 7.148 -0.4055 0.4043 0.0483 106DOPC H10X 5500 4.283 3.780 7.082 1.7165 -0.3363 2.4684 106DOPC C311 5501 4.198 3.617 7.181 0.2738 0.1145 -0.1746 106DOPC H11X 5502 4.157 3.603 7.283 0.5081 -0.2466 -0.1312 106DOPC H11Y 5503 4.303 3.582 7.182 -0.0958 -1.0755 1.9533 106DOPC C312 5504 4.122 3.522 7.085 0.1342 0.2144 -0.1082 106DOPC H12X 5505 4.071 3.574 7.001 0.0975 -0.9743 -0.8425 106DOPC H12Y 5506 4.034 3.478 7.137 -1.4456 0.0011 -2.8210 106DOPC C313 5507 4.221 3.421 7.025 -0.4328 0.0998 0.3550 106DOPC H13X 5508 4.308 3.471 6.976 2.3440 -2.9265 1.8153 106DOPC H13Y 5509 4.283 3.362 7.097 -1.2167 -0.7254 0.3643 106DOPC C314 5510 4.157 3.332 6.915 -0.0061 -0.0915 -0.5758 106DOPC H14X 5511 4.068 3.286 6.961 -0.6353 0.3809 -1.2914 106DOPC H14Y 5512 4.118 3.393 6.830 1.5616 0.6924 -0.7920 106DOPC C315 5513 4.256 3.228 6.866 -0.1470 -0.2621 -0.2469 106DOPC H15X 5514 4.216 3.130 6.898 -1.8471 0.2642 -0.6311 106DOPC H15Y 5515 4.359 3.239 6.906 -0.4179 1.4563 0.0516 106DOPC C316 5516 4.268 3.243 6.713 0.6664 -0.6618 -0.3240 106DOPC H16X 5517 4.170 3.217 6.668 -0.2606 -0.1872 1.3210 106DOPC H16Y 5518 4.296 3.348 6.690 -1.7293 0.6390 2.1040 106DOPC C317 5519 4.365 3.147 6.651 0.7042 0.2385 0.5493 106DOPC H17X 5520 4.359 3.051 6.708 0.8684 0.0151 0.1967 106DOPC H17Y 5521 4.334 3.124 6.547 1.4851 -1.5053 0.6693 106DOPC C318 5522 4.517 3.198 6.649 0.3395 0.1651 -0.4805 106DOPC H18X 5523 4.575 3.124 6.591 0.5061 0.3263 -0.5212 106DOPC H18Y 5524 4.513 3.297 6.598 -1.3824 2.1587 3.0471 106DOPC H18Z 5525 4.545 3.216 6.755 -1.1285 1.3276 -0.2520 107DOPC N 5526 5.781 2.080 8.524 -0.3620 -0.3222 0.3402 107DOPC C12 5527 5.765 2.015 8.387 0.0791 -0.5527 -0.7142 107DOPC H12A 5528 5.721 2.089 8.321 -2.1296 1.2269 2.4803 107DOPC H12B 5529 5.681 1.948 8.397 0.8334 -1.3752 0.3051 107DOPC C13 5530 5.808 1.977 8.633 -0.0060 0.5517 0.3374 107DOPC H13A 5531 5.819 2.026 8.728 0.3957 2.1292 -0.4879 107DOPC H13B 5532 5.733 1.900 8.647 0.1363 0.3241 -0.1314 107DOPC H13C 5533 5.901 1.926 8.614 0.7056 1.9381 -0.0117 107DOPC C14 5534 5.650 2.157 8.547 -0.2953 0.2089 0.0474 107DOPC H14A 5535 5.562 2.095 8.545 -0.4920 0.4998 -0.5114 107DOPC H14B 5536 5.659 2.206 8.643 0.7284 2.0654 -0.9274 107DOPC H14C 5537 5.634 2.239 8.479 -0.5593 -0.1251 -0.2987 107DOPC C15 5538 5.893 2.174 8.508 -0.9052 -0.4657 0.3094 107DOPC H15A 5539 5.906 2.223 8.604 -2.4074 -1.4339 1.0519 107DOPC H15B 5540 5.879 2.247 8.429 0.5038 -1.0425 -0.4973 107DOPC H15C 5541 5.982 2.118 8.486 -0.3523 0.6955 -0.5336 107DOPC C11 5542 5.884 1.948 8.318 -0.1846 -0.5834 -0.1649 107DOPC H11A 5543 5.853 1.909 8.219 2.6374 -1.3475 -0.8350 107DOPC H11B 5544 5.958 2.030 8.302 -0.0289 -0.1768 2.1715 107DOPC P 5545 6.108 1.854 8.426 -0.2635 0.1760 0.0334 107DOPC O13 5546 6.166 1.723 8.470 -0.1932 -0.1232 0.0812 107DOPC O14 5547 6.126 1.975 8.508 0.0497 -0.2435 0.2181 107DOPC O12 5548 5.953 1.844 8.392 0.0473 0.3795 0.2688 107DOPC O11 5549 6.177 1.880 8.288 0.4589 0.1751 -0.2578 107DOPC C1 5550 6.135 1.801 8.171 -0.0514 1.1579 0.3359 107DOPC HA 5551 6.093 1.872 8.097 -0.9006 -0.2409 -0.5718 107DOPC HB 5552 6.058 1.723 8.188 -0.5961 2.1225 2.6615 107DOPC C2 5553 6.245 1.735 8.089 -0.0624 -0.1898 0.2273 107DOPC HS 5554 6.292 1.662 8.159 -1.9215 0.4265 2.2256 107DOPC O21 5555 6.338 1.834 8.046 -1.0978 0.1333 -0.2392 107DOPC C21 5556 6.457 1.782 8.018 0.0056 -0.0750 -0.4352 107DOPC O22 5557 6.486 1.665 8.033 0.2434 0.0263 0.0654 107DOPC C22 5558 6.553 1.884 7.952 -0.0352 -0.7393 0.3113 107DOPC H2R 5559 6.658 1.862 7.979 0.3016 0.2996 -0.1338 107DOPC H2S 5560 6.528 1.984 7.993 0.1360 0.2947 -1.9416 107DOPC C3 5561 6.186 1.661 7.968 -0.2168 -0.2575 -0.6784 107DOPC HX 5562 6.120 1.581 8.007 0.1958 0.4079 1.5049 107DOPC HY 5563 6.270 1.619 7.908 1.1294 2.7543 -1.0860 107DOPC O31 5564 6.113 1.756 7.884 -0.0839 0.0785 -0.5035 107DOPC C31 5565 6.046 1.686 7.791 0.7859 -0.1091 0.3617 107DOPC O32 5566 6.046 1.565 7.774 -0.1901 -0.0426 -0.1881 107DOPC C32 5567 5.972 1.795 7.703 0.0054 -0.1038 -0.3560 107DOPC H2X 5568 5.866 1.798 7.737 -0.8243 -1.4831 -2.6011 107DOPC H2Y 5569 6.018 1.892 7.732 -1.1137 -0.1110 1.6587 107DOPC C23 5570 6.541 1.880 7.792 -0.9094 0.0744 0.3533 107DOPC H3R 5571 6.512 1.778 7.759 0.0938 -0.4772 1.1315 107DOPC H3S 5572 6.649 1.883 7.766 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-0.2751 107DOPC C210 5590 6.342 2.585 7.385 -0.4489 0.3025 0.2155 107DOPC H10R 5591 6.387 2.682 7.412 -0.9922 0.2527 1.3459 107DOPC C211 5592 6.270 2.591 7.258 0.6279 -0.1020 -0.8808 107DOPC H11R 5593 6.242 2.696 7.237 0.8178 0.4990 1.5665 107DOPC H11S 5594 6.176 2.532 7.252 -0.4550 1.0684 2.5001 107DOPC C212 5595 6.354 2.539 7.140 0.1517 1.1438 0.3992 107DOPC H12R 5596 6.386 2.434 7.152 0.8104 1.1192 -1.2960 107DOPC H12S 5597 6.452 2.590 7.125 0.9612 -0.3987 0.3257 107DOPC C213 5598 6.278 2.556 7.005 -0.0826 -0.1440 0.1830 107DOPC H13R 5599 6.277 2.667 6.991 -2.7140 0.4338 3.5809 107DOPC H13S 5600 6.172 2.525 7.012 -0.6523 2.0034 2.6420 107DOPC C214 5601 6.356 2.486 6.891 0.4576 0.4104 -0.5833 107DOPC H14R 5602 6.305 2.393 6.858 0.1544 0.7155 -0.9746 107DOPC H14S 5603 6.448 2.445 6.939 -1.2131 -0.7298 1.8460 107DOPC C215 5604 6.386 2.561 6.763 -0.6344 0.8749 -0.2812 107DOPC H15R 5605 6.427 2.663 6.778 1.3403 0.2914 -1.3586 107DOPC H15S 5606 6.296 2.566 6.699 -0.3951 -0.3876 -0.7500 107DOPC C216 5607 6.480 2.489 6.667 0.2634 -0.0969 -0.2609 107DOPC H16R 5608 6.467 2.379 6.656 0.7502 -0.0819 -1.0147 107DOPC H16S 5609 6.582 2.485 6.710 1.0994 -0.7646 -2.2326 107DOPC C217 5610 6.480 2.549 6.528 -0.0232 0.5575 0.4854 107DOPC H17R 5611 6.377 2.536 6.487 -0.0265 -1.0851 0.9361 107DOPC H17S 5612 6.544 2.486 6.462 -0.8862 1.0464 -0.8656 107DOPC C218 5613 6.516 2.695 6.509 0.0752 1.1161 0.1431 107DOPC H18R 5614 6.435 2.743 6.569 -1.0540 0.8718 -1.1396 107DOPC H18S 5615 6.510 2.730 6.404 -0.1944 0.0314 -0.2185 107DOPC H18T 5616 6.616 2.713 6.553 -0.2269 -0.5844 1.6539 107DOPC C33 5617 5.982 1.777 7.553 -0.1259 -0.0396 -0.2546 107DOPC H3X 5618 5.909 1.850 7.512 -0.8922 -0.2415 0.7034 107DOPC H3Y 5619 5.947 1.677 7.520 -1.9040 -0.2392 1.9487 107DOPC C34 5620 6.122 1.806 7.484 0.1860 0.7198 -0.2359 107DOPC H4X 5621 6.182 1.736 7.546 -0.5731 1.4698 1.4020 107DOPC H4Y 5622 6.176 1.900 7.509 2.7913 -0.9086 0.6771 107DOPC C35 5623 6.120 1.792 7.331 0.1008 -1.2124 -0.3134 107DOPC H5X 5624 6.054 1.704 7.314 -0.9577 -0.1663 -1.7824 107DOPC H5Y 5625 6.226 1.781 7.299 0.5787 3.5594 -1.0946 107DOPC C36 5626 6.064 1.919 7.272 -0.0899 -0.6544 0.6914 107DOPC H6X 5627 5.958 1.929 7.305 0.1225 -0.8819 1.4654 107DOPC H6Y 5628 6.125 2.008 7.299 -1.6130 1.7557 -2.9768 107DOPC C37 5629 6.070 1.908 7.112 0.2216 0.2900 -0.1350 107DOPC H7X 5630 6.009 1.818 7.089 -0.8942 0.9033 0.3593 107DOPC H7Y 5631 6.012 1.988 7.063 -0.4367 -0.6840 -0.9869 107DOPC C38 5632 6.201 1.874 7.027 -0.0543 -0.3861 -0.4349 107DOPC H8X 5633 6.175 1.880 6.919 -1.1308 -0.5615 -0.2026 107DOPC H8Y 5634 6.211 1.764 7.043 1.1869 -0.3126 -0.6031 107DOPC C39 5635 6.329 1.948 7.060 -0.2489 0.7299 0.7281 107DOPC H9X 5636 6.338 1.997 7.158 1.5813 -1.0465 1.5299 107DOPC C310 5637 6.435 1.956 6.972 0.0603 0.6548 0.6695 107DOPC H10X 5638 6.526 2.015 6.995 1.4237 0.0784 -2.6860 107DOPC C311 5639 6.435 1.898 6.834 -0.2207 0.2197 0.2626 107DOPC H11X 5640 6.338 1.857 6.799 1.5205 -2.1897 -2.2013 107DOPC H11Y 5641 6.511 1.817 6.832 -0.1195 0.3225 -0.5235 107DOPC C312 5642 6.452 1.997 6.714 0.2762 0.2670 -0.6981 107DOPC H12X 5643 6.399 2.094 6.723 3.1282 2.0058 -1.2985 107DOPC H12Y 5644 6.415 1.943 6.624 -0.2516 -3.5563 1.5715 107DOPC C313 5645 6.604 2.023 6.687 0.1517 -0.2157 0.5669 107DOPC H13X 5646 6.648 2.078 6.773 -0.8221 0.0037 0.9443 107DOPC H13Y 5647 6.656 1.927 6.670 0.7696 0.3770 -1.0608 107DOPC C314 5648 6.621 2.120 6.570 -0.5180 -0.1400 0.8652 107DOPC H14X 5649 6.593 2.072 6.474 1.4471 -1.6633 0.9927 107DOPC H14Y 5650 6.573 2.219 6.585 -0.3211 -0.1989 2.0083 107DOPC C315 5651 6.762 2.178 6.558 -0.3050 -0.1553 -0.8577 107DOPC H15X 5652 6.845 2.105 6.565 0.0315 0.2488 -0.5168 107DOPC H15Y 5653 6.779 2.243 6.647 0.7888 -0.9623 -0.4533 107DOPC C316 5654 6.784 2.263 6.430 0.7621 0.0348 0.0656 107DOPC H16X 5655 6.737 2.202 6.350 0.0972 -1.3467 1.4650 107DOPC H16Y 5656 6.737 2.363 6.441 -1.3963 -1.1241 2.4375 107DOPC C317 5657 6.933 2.286 6.390 0.5141 -0.2478 0.4354 107DOPC H17X 5658 6.973 2.332 6.483 -0.3061 1.2298 0.0863 107DOPC H17Y 5659 6.976 2.184 6.379 2.0747 -0.2019 4.5639 107DOPC C318 5660 6.964 2.367 6.263 0.1302 0.2664 0.2795 107DOPC H18X 5661 6.931 2.318 6.168 -0.1381 0.4634 0.2685 107DOPC H18Y 5662 6.921 2.468 6.280 0.4783 0.3642 0.5837 107DOPC H18Z 5663 7.073 2.385 6.256 0.3016 -0.7790 0.1485 108DOPC N 5664 8.097 7.179 8.553 0.8475 -0.2251 -0.6152 108DOPC C12 5665 8.197 7.221 8.446 0.0116 0.8706 -0.0559 108DOPC H12A 5666 8.266 7.138 8.440 0.6768 1.5108 -3.0001 108DOPC H12B 5667 8.250 7.307 8.483 -0.1592 0.8002 0.3518 108DOPC C13 5668 8.018 7.307 8.594 -0.0815 -0.0077 0.2178 108DOPC H13A 5669 7.932 7.287 8.656 -1.5316 -1.8802 -2.2294 108DOPC H13B 5670 8.082 7.380 8.642 -2.5575 0.9689 2.2358 108DOPC H13C 5671 7.981 7.357 8.506 0.6437 -1.1251 -0.7549 108DOPC C14 5672 8.159 7.128 8.676 -0.6170 0.1758 0.2510 108DOPC H14A 5673 8.233 7.196 8.714 0.7209 -0.7392 -0.6301 108DOPC H14B 5674 8.088 7.118 8.757 -0.8747 3.9329 0.6590 108DOPC H14C 5675 8.208 7.033 8.662 1.9882 1.3478 0.8675 108DOPC C15 5676 8.001 7.078 8.495 0.8331 -0.1325 -0.4269 108DOPC H15A 5677 7.950 7.120 8.409 -0.3260 0.8178 0.6933 108DOPC H15B 5678 7.929 7.040 8.566 0.1399 1.3449 -0.2788 108DOPC H15C 5679 8.056 7.002 8.442 0.6213 -0.5198 -0.0897 108DOPC C11 5680 8.151 7.273 8.304 0.8544 0.4489 0.4943 108DOPC H11A 5681 8.240 7.308 8.248 0.0956 -1.2557 -1.9333 108DOPC H11B 5682 8.103 7.190 8.248 -1.5575 0.3717 2.4914 108DOPC P 5683 8.085 7.522 8.333 -0.2950 -0.3675 -0.3266 108DOPC O13 5684 8.222 7.526 8.395 -0.1591 0.0796 0.5608 108DOPC O14 5685 7.970 7.577 8.416 -0.9539 -0.0880 0.7143 108DOPC O12 5686 8.046 7.371 8.302 -0.0402 -0.5953 -0.3865 108DOPC O11 5687 8.084 7.595 8.192 -0.2746 0.1258 -0.5292 108DOPC C1 5688 8.109 7.514 8.067 0.2293 -0.3260 0.3894 108DOPC HA 5689 8.047 7.422 8.072 -0.2510 0.0724 2.2223 108DOPC HB 5690 8.213 7.475 8.068 0.7785 1.1059 0.8136 108DOPC C2 5691 8.066 7.592 7.937 0.1170 -0.1345 -0.5086 108DOPC HS 5692 8.121 7.546 7.852 3.6942 1.6897 0.5958 108DOPC O21 5693 8.106 7.731 7.954 0.3874 -0.1567 0.0300 108DOPC C21 5694 8.239 7.748 7.946 0.3797 -0.4892 -0.5917 108DOPC O22 5695 8.319 7.660 7.935 0.3538 0.3542 -0.0824 108DOPC C22 5696 8.275 7.892 7.991 -0.9236 -0.0776 -0.2301 108DOPC H2R 5697 8.386 7.900 7.997 -0.9713 0.7099 -0.3934 108DOPC H2S 5698 8.232 7.904 8.093 1.6418 0.2410 0.8917 108DOPC C3 5699 7.919 7.579 7.906 -0.4121 -0.3102 0.0048 108DOPC HX 5700 7.863 7.620 7.993 -0.0694 -1.1033 0.6127 108DOPC HY 5701 7.902 7.470 7.896 0.7462 -0.4794 -0.2780 108DOPC O31 5702 7.880 7.640 7.782 0.4023 -0.7165 0.0879 108DOPC C31 5703 7.837 7.772 7.791 -0.1670 0.1591 0.2807 108DOPC O32 5704 7.831 7.837 7.891 -0.2495 -0.3446 -0.4499 108DOPC C32 5705 7.795 7.814 7.649 -0.0497 -0.2951 -0.2417 108DOPC H2X 5706 7.880 7.793 7.581 0.6046 1.0447 0.1415 108DOPC H2Y 5707 7.712 7.749 7.612 1.6012 -1.5856 -1.8875 108DOPC C23 5708 8.215 7.995 7.900 -0.4179 0.3136 -0.2987 108DOPC H3R 5709 8.240 8.096 7.939 0.7079 0.2629 -0.8376 108DOPC H3S 5710 8.105 7.985 7.903 -0.3996 -0.1499 -0.8980 108DOPC C24 5711 8.265 8.003 7.755 -0.0341 0.3621 0.0435 108DOPC H4R 5712 8.367 7.958 7.749 -0.0720 0.4741 -2.1686 108DOPC H4S 5713 8.295 8.108 7.730 0.1341 0.7269 1.6567 108DOPC C25 5714 8.184 7.934 7.644 0.1247 -0.9274 -0.2158 108DOPC H5R 5715 8.096 7.999 7.623 0.9878 0.5396 0.5348 108DOPC H5S 5716 8.137 7.840 7.680 -0.9125 0.1941 1.5258 108DOPC C26 5717 8.271 7.897 7.516 0.4495 -0.2762 -0.3013 108DOPC H6R 5718 8.311 7.986 7.462 1.0903 -1.2759 -1.5195 108DOPC H6S 5719 8.207 7.838 7.447 0.4436 1.2355 -1.6514 108DOPC C27 5720 8.389 7.806 7.555 -0.5156 0.6285 -0.7156 108DOPC H7R 5721 8.367 7.732 7.636 0.0173 -0.0464 -1.1810 108DOPC H7S 5722 8.465 7.874 7.599 -0.5320 0.0184 0.2980 108DOPC C28 5723 8.476 7.758 7.444 -0.2822 -0.5384 0.2159 108DOPC H8R 5724 8.566 7.708 7.485 -0.0454 -0.3452 -0.0644 108DOPC H8S 5725 8.516 7.847 7.391 1.8798 1.1607 4.2592 108DOPC C29 5726 8.390 7.666 7.359 0.2851 -0.1434 -0.5871 108DOPC H9R 5727 8.329 7.591 7.412 0.4465 -0.6657 -1.1340 108DOPC C210 5728 8.363 7.664 7.226 0.5043 -0.5546 -0.6780 108DOPC H10R 5729 8.296 7.586 7.187 -1.3961 1.7898 -2.4882 108DOPC C211 5730 8.417 7.761 7.120 -0.5045 -0.2106 -0.4903 108DOPC H11R 5731 8.485 7.841 7.157 -1.6257 1.2226 -1.4395 108DOPC H11S 5732 8.335 7.813 7.067 0.3661 1.9041 0.1403 108DOPC C212 5733 8.505 7.672 7.017 -0.1851 -0.8162 0.4852 108DOPC H12R 5734 8.435 7.619 6.949 -0.3091 -1.8338 1.3812 108DOPC H12S 5735 8.565 7.596 7.070 -0.4739 -0.2658 1.6599 108DOPC C213 5736 8.590 7.754 6.910 -0.7465 -0.1688 -0.4224 108DOPC H13R 5737 8.518 7.820 6.858 -2.0666 -1.0257 0.2489 108DOPC H13S 5738 8.634 7.681 6.839 -0.4135 0.8676 -1.3005 108DOPC C214 5739 8.712 7.841 6.954 0.0920 -0.4000 -0.1617 108DOPC H14R 5740 8.677 7.927 7.014 -0.6905 -0.6436 -0.2545 108DOPC H14S 5741 8.759 7.870 6.857 -1.1717 1.7369 -0.1873 108DOPC C215 5742 8.822 7.756 7.027 0.6135 -0.8720 -0.6061 108DOPC H15R 5743 8.823 7.664 6.965 -1.4619 -0.6617 -1.0347 108DOPC H15S 5744 8.782 7.737 7.129 1.7343 -1.4881 -0.2735 108DOPC C216 5745 8.957 7.828 7.039 -0.7043 0.2267 -0.3094 108DOPC H16R 5746 8.994 7.857 6.938 -0.4565 -0.1822 -0.3372 108DOPC H16S 5747 9.028 7.757 7.088 0.8563 0.8988 -1.4898 108DOPC C217 5748 8.927 7.944 7.129 0.9197 -0.3535 -0.9238 108DOPC H17R 5749 8.895 7.899 7.225 0.4751 1.0420 -0.3834 108DOPC H17S 5750 8.836 8.001 7.099 0.9535 1.1640 1.5850 108DOPC C218 5751 9.043 8.037 7.139 0.9378 -0.4994 0.2472 108DOPC H18R 5752 9.131 7.992 7.189 2.4965 3.6748 1.6846 108DOPC H18S 5753 9.023 8.127 7.201 0.2837 -1.0481 0.8522 108DOPC H18T 5754 9.065 8.080 7.039 0.8966 0.4037 0.6175 108DOPC C33 5755 7.756 7.963 7.647 0.1879 0.7263 0.9610 108DOPC H3X 5756 7.831 8.024 7.702 -1.2110 2.4333 1.0924 108DOPC H3Y 5757 7.658 7.976 7.699 0.0777 0.1715 0.8909 108DOPC C34 5758 7.755 8.021 7.497 0.2641 0.2218 -0.6158 108DOPC H4X 5759 7.701 8.118 7.502 -0.0574 -0.0070 0.5242 108DOPC H4Y 5760 7.688 7.959 7.434 0.3939 -1.5050 0.8499 108DOPC C35 5761 7.902 8.035 7.444 0.1710 0.4520 0.0910 108DOPC H5X 5762 7.956 7.938 7.433 0.2943 0.4563 0.6363 108DOPC H5Y 5763 7.962 8.103 7.507 1.5478 -0.1638 -0.5092 108DOPC C36 5764 7.903 8.096 7.302 0.1165 0.8481 0.5379 108DOPC H6X 5765 7.846 8.044 7.222 1.5904 -1.8271 1.1027 108DOPC H6Y 5766 7.872 8.202 7.314 1.1831 1.2177 0.1721 108DOPC C37 5767 8.050 8.116 7.251 -0.1787 0.1193 -0.2853 108DOPC H7X 5768 8.118 8.170 7.321 -0.4330 1.6587 -1.1860 108DOPC H7Y 5769 8.097 8.016 7.243 1.6980 0.7668 1.4724 108DOPC C38 5770 8.063 8.174 7.111 -0.1931 -0.1375 0.0116 108DOPC H8X 5771 8.172 8.193 7.102 -0.3051 0.1104 -1.0654 108DOPC H8Y 5772 8.022 8.277 7.101 -1.6074 -0.6048 0.7432 108DOPC C39 5773 8.013 8.090 7.002 -0.4885 0.0078 -0.0404 108DOPC H9X 5774 7.907 8.065 7.019 -0.1463 0.1235 2.6120 108DOPC C310 5775 8.093 8.043 6.904 -0.1233 0.3413 -0.4335 108DOPC H10X 5776 8.050 7.979 6.826 0.4180 0.3021 -0.7074 108DOPC C311 5777 8.242 8.067 6.893 -0.1999 -0.0464 0.0811 108DOPC H11X 5778 8.305 7.988 6.940 -0.5282 0.2839 1.0746 108DOPC H11Y 5779 8.266 8.163 6.943 0.1436 -0.9663 1.7628 108DOPC C312 5780 8.281 8.080 6.744 0.6079 -0.0899 -0.1160 108DOPC H12X 5781 8.245 7.990 6.691 2.3313 -0.1194 -1.3048 108DOPC H12Y 5782 8.391 8.079 6.726 1.4813 0.5413 4.0324 108DOPC C313 5783 8.212 8.198 6.674 -0.2663 0.2723 0.4554 108DOPC H13X 5784 8.102 8.195 6.685 -0.3940 2.3980 0.0631 108DOPC H13Y 5785 8.240 8.296 6.716 1.7792 -0.1191 0.1228 108DOPC C314 5786 8.250 8.211 6.523 -0.3614 0.7001 -1.0734 108DOPC H14X 5787 8.357 8.241 6.525 -0.6222 1.6549 1.3468 108DOPC H14Y 5788 8.237 8.115 6.468 -0.4001 1.6280 -2.7548 108DOPC C315 5789 8.171 8.328 6.454 -0.5053 0.3980 0.2392 108DOPC H15X 5790 8.185 8.421 6.512 -2.7158 1.5454 -0.9449 108DOPC H15Y 5791 8.063 8.301 6.457 0.0612 -2.8651 -2.3585 108DOPC C316 5792 8.211 8.348 6.308 -0.8213 0.5205 -0.6301 108DOPC H16X 5793 8.319 8.368 6.293 -0.4180 -1.4808 -0.6740 108DOPC H16Y 5794 8.199 8.245 6.268 0.1735 0.2274 -0.1933 108DOPC C317 5795 8.112 8.437 6.234 -0.2416 0.3405 -0.1276 108DOPC H17X 5796 8.015 8.412 6.281 0.4126 -1.2542 0.4426 108DOPC H17Y 5797 8.144 8.541 6.259 -0.8758 0.8776 -1.4677 108DOPC C318 5798 8.113 8.429 6.080 -0.1293 0.0495 -0.5760 108DOPC H18X 5799 8.049 8.340 6.060 -0.6841 -0.3044 2.3127 108DOPC H18Y 5800 8.055 8.514 6.039 -2.4342 0.2450 2.7256 108DOPC H18Z 5801 8.212 8.422 6.029 -0.9367 -1.6601 -2.0266 109DOPC N 5802 0.754 3.869 8.396 -0.0012 0.2937 -0.4610 109DOPC C12 5803 0.813 3.889 8.259 0.1529 0.0442 1.1831 109DOPC H12A 5804 0.861 3.986 8.254 -1.4599 0.8417 0.4865 109DOPC H12B 5805 0.725 3.901 8.197 -0.3022 0.1868 1.8448 109DOPC C13 5806 0.865 3.897 8.494 -1.0323 1.0265 -0.0965 109DOPC H13A 5807 0.840 3.876 8.597 -0.1908 1.2359 0.1655 109DOPC H13B 5808 0.953 3.837 8.475 -2.3902 -1.9022 2.1866 109DOPC H13C 5809 0.898 4.000 8.491 -0.3618 0.8796 1.3423 109DOPC C14 5810 0.701 3.731 8.417 -0.2848 -0.8225 -0.1564 109DOPC H14A 5811 0.639 3.700 8.335 -3.1471 0.6495 1.3136 109DOPC H14B 5812 0.792 3.672 8.414 1.3236 1.5160 -0.0096 109DOPC H14C 5813 0.640 3.711 8.503 2.5072 0.2437 2.2511 109DOPC C15 5814 0.646 3.973 8.421 0.0256 -0.5041 0.1271 109DOPC H15A 5815 0.605 3.978 8.520 0.5182 -2.6214 0.4886 109DOPC H15B 5816 0.568 3.974 8.346 -1.3872 0.1176 1.5697 109DOPC H15C 5817 0.690 4.070 8.402 0.1072 -0.8371 -1.5441 109DOPC C11 5818 0.913 3.782 8.195 0.3332 0.3554 -0.7829 109DOPC H11A 5819 0.848 3.698 8.162 -1.5796 1.4837 -0.0781 109DOPC H11B 5820 0.966 3.826 8.108 1.4060 3.1160 1.1404 109DOPC P 5821 1.062 3.589 8.291 0.1312 -0.0420 0.4761 109DOPC O13 5822 0.963 3.493 8.339 -0.2249 -0.1491 0.3870 109DOPC O14 5823 1.200 3.588 8.348 -0.2790 -0.0934 0.4125 109DOPC O12 5824 1.004 3.732 8.299 0.2626 -0.4771 -0.2575 109DOPC O11 5825 1.065 3.566 8.136 -0.4947 0.0339 -0.0532 109DOPC C1 5826 1.168 3.632 8.057 -0.1997 0.7271 0.4798 109DOPC HA 5827 1.270 3.590 8.071 0.0508 0.1827 -2.3074 109DOPC HB 5828 1.177 3.739 8.083 0.8345 0.4588 1.2699 109DOPC C2 5829 1.148 3.610 7.902 -0.1136 -0.2508 0.0851 109DOPC HS 5830 1.137 3.504 7.870 -1.8153 0.8950 -3.7357 109DOPC O21 5831 1.252 3.675 7.843 0.2212 -0.1708 0.8835 109DOPC C21 5832 1.362 3.618 7.829 0.5553 -0.0937 0.3680 109DOPC O22 5833 1.381 3.499 7.853 -0.1965 -0.4882 -0.2332 109DOPC C22 5834 1.469 3.715 7.777 0.2281 0.5220 0.0169 109DOPC H2R 5835 1.475 3.805 7.841 1.8073 2.2442 -2.3431 109DOPC H2S 5836 1.441 3.759 7.678 0.0053 -2.0191 -1.1137 109DOPC C3 5837 1.017 3.688 7.850 0.3338 0.4262 0.3535 109DOPC HX 5838 1.020 3.795 7.880 1.9455 0.6799 -0.5707 109DOPC HY 5839 0.927 3.641 7.894 1.1707 -2.2232 -0.5853 109DOPC O31 5840 1.010 3.666 7.711 -0.1458 -0.4328 -0.0795 109DOPC C31 5841 0.915 3.737 7.647 -0.5619 -0.3584 -0.2949 109DOPC O32 5842 0.840 3.814 7.707 -0.5572 0.9448 -0.6388 109DOPC C32 5843 0.912 3.706 7.497 0.2295 -0.1973 0.6507 109DOPC H2X 5844 1.009 3.752 7.464 0.2999 -0.9322 -0.1973 109DOPC H2Y 5845 0.922 3.596 7.495 -0.6392 -0.2806 -0.3750 109DOPC C23 5846 1.606 3.644 7.773 -0.5587 -0.6102 -0.4053 109DOPC H3R 5847 1.654 3.608 7.867 1.9958 0.9101 -1.0235 109DOPC H3S 5848 1.685 3.718 7.747 -0.7672 -0.2870 -0.1295 109DOPC C24 5849 1.615 3.519 7.672 -0.2887 -0.4015 -0.0251 109DOPC H4R 5850 1.542 3.437 7.690 -1.6670 1.2272 2.4238 109DOPC H4S 5851 1.716 3.473 7.672 -0.1990 -0.5155 -3.8597 109DOPC C25 5852 1.610 3.578 7.533 0.0042 0.1511 0.6743 109DOPC H5R 5853 1.678 3.666 7.533 0.0537 0.1149 1.1627 109DOPC H5S 5854 1.509 3.619 7.509 0.5385 1.1992 0.1350 109DOPC C26 5855 1.647 3.475 7.419 0.0849 0.0320 0.4510 109DOPC H6R 5856 1.580 3.388 7.430 0.3411 0.0250 2.2290 109DOPC H6S 5857 1.750 3.438 7.441 -0.6957 -1.7349 1.2928 109DOPC C27 5858 1.633 3.531 7.276 -0.4963 -0.2261 -0.7104 109DOPC H7R 5859 1.653 3.640 7.283 1.4605 -0.6228 0.7922 109DOPC H7S 5860 1.529 3.526 7.237 -0.9254 2.2210 -0.0246 109DOPC C28 5861 1.727 3.456 7.176 0.1369 0.1926 0.6155 109DOPC H8R 5862 1.834 3.471 7.202 -0.4466 1.9635 2.2203 109DOPC H8S 5863 1.705 3.502 7.077 1.8884 1.0608 0.6002 109DOPC C29 5864 1.688 3.312 7.183 -0.7762 0.3888 -1.1732 109DOPC H9R 5865 1.714 3.258 7.275 -0.8562 0.8529 -0.8737 109DOPC C210 5866 1.630 3.250 7.077 -0.6001 -0.3276 0.2565 109DOPC H10R 5867 1.598 3.145 7.087 0.2442 -0.5397 0.8861 109DOPC C211 5868 1.589 3.304 6.942 -0.4433 -0.5606 -0.5959 109DOPC H11R 5869 1.600 3.415 6.933 -1.0968 -0.3544 0.7730 109DOPC H11S 5870 1.482 3.282 6.922 -0.4317 -0.2912 -0.9584 109DOPC C212 5871 1.667 3.245 6.822 -0.5463 0.1536 0.0367 109DOPC H12R 5872 1.694 3.140 6.844 -0.9531 -0.7238 -3.2585 109DOPC H12S 5873 1.749 3.319 6.807 0.8960 -0.0639 4.8998 109DOPC C213 5874 1.577 3.223 6.693 0.4339 -0.7638 0.3002 109DOPC H13R 5875 1.548 3.323 6.654 3.9434 -0.4056 -1.7975 109DOPC H13S 5876 1.485 3.167 6.720 -0.0871 -1.2079 -2.2170 109DOPC C214 5877 1.653 3.159 6.582 0.1805 0.0375 0.2449 109DOPC H14R 5878 1.682 3.054 6.601 -0.0576 0.2741 2.1074 109DOPC H14S 5879 1.742 3.224 6.571 0.7767 -0.4764 1.8115 109DOPC C215 5880 1.590 3.169 6.439 -0.5651 -0.0553 0.2005 109DOPC H15R 5881 1.618 3.265 6.391 -1.1779 0.1754 0.2996 109DOPC H15S 5882 1.479 3.161 6.439 -0.8026 2.2811 -1.5140 109DOPC C216 5883 1.660 3.064 6.349 -0.3134 0.4218 0.0123 109DOPC H16R 5884 1.639 2.963 6.389 -3.9646 0.1862 -2.0483 109DOPC H16S 5885 1.769 3.080 6.356 -0.3347 2.3539 -2.6128 109DOPC C217 5886 1.626 3.079 6.203 -0.1291 -0.2508 0.3051 109DOPC H17R 5887 1.630 3.181 6.160 1.9818 -0.7360 -0.8043 109DOPC H17S 5888 1.522 3.042 6.194 -0.1218 -0.4864 1.1265 109DOPC C218 5889 1.722 3.000 6.112 -0.1343 0.2216 0.1788 109DOPC H18R 5890 1.715 2.892 6.138 1.7869 0.2954 1.2339 109DOPC H18S 5891 1.827 3.033 6.122 0.0772 -0.4522 0.2635 109DOPC H18T 5892 1.691 3.020 6.008 -0.2118 0.8477 0.3177 109DOPC C33 5893 0.808 3.760 7.399 -0.3083 -0.4117 0.0313 109DOPC H3X 5894 0.787 3.867 7.422 0.9617 -0.1931 0.2721 109DOPC H3Y 5895 0.715 3.701 7.413 -1.6340 1.2557 -1.3310 109DOPC C34 5896 0.857 3.749 7.250 1.1711 0.8787 -0.2128 109DOPC H4X 5897 0.923 3.661 7.232 -1.0440 -1.1477 0.9707 109DOPC H4Y 5898 0.926 3.835 7.237 0.9501 1.3469 1.4722 109DOPC C35 5899 0.751 3.760 7.146 0.4427 -0.1270 0.1122 109DOPC H5X 5900 0.686 3.848 7.166 -0.4755 -1.0986 1.6275 109DOPC H5Y 5901 0.680 3.675 7.154 0.4912 -0.4538 -2.2094 109DOPC C36 5902 0.809 3.752 7.005 -0.3192 0.4636 1.0928 109DOPC H6X 5903 0.870 3.661 6.987 -2.3698 -0.6146 -0.9186 109DOPC H6Y 5904 0.722 3.747 6.936 0.3518 0.6589 0.2188 109DOPC C37 5905 0.889 3.881 6.963 0.7475 0.3684 -0.1676 109DOPC H7X 5906 0.846 3.970 7.014 -0.5470 0.1617 -0.8544 109DOPC H7Y 5907 0.990 3.871 7.008 0.7625 -0.5344 -0.3940 109DOPC C38 5908 0.905 3.909 6.813 -0.0034 0.4300 0.6482 109DOPC H8X 5909 0.973 3.836 6.764 0.1350 0.6347 0.5352 109DOPC H8Y 5910 0.951 4.009 6.803 -0.4700 0.5483 -0.5154 109DOPC C39 5911 0.775 3.920 6.742 -0.6795 -0.4204 0.0764 109DOPC H9X 5912 0.737 4.021 6.763 2.2365 1.6357 -3.4787 109DOPC C310 5913 0.717 3.836 6.653 0.6262 -0.7683 0.4344 109DOPC H10X 5914 0.615 3.859 6.620 1.0386 0.5300 0.0152 109DOPC C311 5915 0.757 3.696 6.614 -0.6301 -0.3052 0.1471 109DOPC H11X 5916 0.841 3.665 6.680 2.6225 1.8977 -2.5987 109DOPC H11Y 5917 0.810 3.704 6.516 -0.3062 -0.1478 0.3337 109DOPC C312 5918 0.648 3.587 6.602 -0.1561 -0.5436 0.0891 109DOPC H12X 5919 0.609 3.564 6.704 0.6559 -1.5201 0.1920 109DOPC H12Y 5920 0.703 3.496 6.571 1.3280 -0.3484 1.9965 109DOPC C313 5921 0.539 3.604 6.495 -0.5630 0.3424 0.2679 109DOPC H13X 5922 0.460 3.528 6.513 -0.0689 -0.2285 0.0293 109DOPC H13Y 5923 0.487 3.702 6.505 0.3537 0.6963 2.0321 109DOPC C314 5924 0.591 3.599 6.352 -0.0834 0.0199 0.0680 109DOPC H14X 5925 0.654 3.690 6.346 0.1231 0.0383 1.9559 109DOPC H14Y 5926 0.653 3.506 6.351 -1.0933 -0.6874 -1.7159 109DOPC C315 5927 0.481 3.592 6.245 0.1672 0.4310 0.0935 109DOPC H15X 5928 0.410 3.678 6.247 0.2829 0.5442 -0.6132 109DOPC H15Y 5929 0.428 3.494 6.238 -0.5090 0.9173 -2.8751 109DOPC C316 5930 0.567 3.621 6.121 0.1369 0.3391 0.5603 109DOPC H16X 5931 0.605 3.725 6.131 0.2230 0.6743 -2.2113 109DOPC H16Y 5932 0.657 3.558 6.107 0.2445 0.9259 -1.8625 109DOPC C317 5933 0.484 3.628 5.998 0.2676 -0.2920 -0.4078 109DOPC H17X 5934 0.391 3.673 6.037 1.2518 0.5310 1.0776 109DOPC H17Y 5935 0.539 3.696 5.929 -0.2035 0.6044 0.0853 109DOPC C318 5936 0.468 3.498 5.922 -0.7488 -0.1720 -0.0404 109DOPC H18X 5937 0.393 3.512 5.842 0.5000 1.6916 -0.9459 109DOPC H18Y 5938 0.557 3.468 5.863 -1.3951 -0.6943 -0.7676 109DOPC H18Z 5939 0.438 3.418 5.993 -1.1530 -0.3866 -0.4468 110DOPC N 5940 7.737 6.616 8.503 -0.5848 -0.6027 0.3250 110DOPC C12 5941 7.793 6.483 8.542 -0.3731 -0.3874 0.1286 110DOPC H12A 5942 7.750 6.409 8.476 -0.0429 -2.1465 1.7742 110DOPC H12B 5943 7.755 6.454 8.639 -1.4007 0.6203 0.0429 110DOPC C13 5944 7.591 6.621 8.531 0.5959 -0.4402 0.1285 110DOPC H13A 5945 7.541 6.712 8.502 0.6523 -0.4501 -0.0045 110DOPC H13B 5946 7.531 6.548 8.479 0.4510 0.6806 -1.3462 110DOPC H13C 5947 7.578 6.611 8.638 -2.0019 -0.7372 -0.1504 110DOPC C14 5948 7.747 6.639 8.359 0.2892 0.1646 -0.2023 110DOPC H14A 5949 7.849 6.638 8.323 0.9685 -0.3163 1.6505 110DOPC H14B 5950 7.696 6.558 8.309 0.9721 0.4364 -1.4010 110DOPC H14C 5951 7.702 6.734 8.334 0.8697 0.1056 -1.5578 110DOPC C15 5952 7.801 6.722 8.573 -0.2028 0.1637 -0.2862 110DOPC H15A 5953 7.791 6.707 8.680 2.6463 -0.9662 -0.0784 110DOPC H15B 5954 7.763 6.819 8.546 -0.1724 0.5319 0.9255 110DOPC H15C 5955 7.906 6.719 8.547 0.2676 1.3793 1.3271 110DOPC C11 5956 7.948 6.458 8.544 -0.4585 -0.2994 0.1062 110DOPC H11A 5957 7.995 6.508 8.631 0.0312 -0.2247 -0.1997 110DOPC H11B 5958 7.976 6.356 8.577 1.1325 -0.0741 -0.4583 110DOPC P 5959 8.075 6.424 8.319 0.1585 -0.1899 0.2309 110DOPC O13 5960 8.024 6.282 8.330 0.1300 -1.0656 -0.7298 110DOPC O14 5961 8.220 6.443 8.317 0.4608 0.2594 0.6026 110DOPC O12 5962 8.014 6.519 8.431 0.3970 -0.1176 0.3793 110DOPC O11 5963 8.024 6.479 8.179 -0.5303 -0.9140 -0.0645 110DOPC C1 5964 7.925 6.404 8.106 -0.2520 0.6083 -0.2970 110DOPC HA 5965 7.826 6.435 8.147 0.4421 1.4038 0.8553 110DOPC HB 5966 7.937 6.294 8.114 1.1029 0.8626 1.9288 110DOPC C2 5967 7.923 6.440 7.957 0.5957 0.3081 -0.6091 110DOPC HS 5968 7.878 6.358 7.897 3.3043 -0.6502 -1.4716 110DOPC O21 5969 8.051 6.469 7.905 0.0395 0.3118 0.0433 110DOPC C21 5970 8.126 6.361 7.891 0.2267 -0.8893 -0.0375 110DOPC O22 5971 8.102 6.245 7.916 -0.9209 0.1829 0.0827 110DOPC C22 5972 8.263 6.415 7.855 0.3404 -0.1068 0.2057 110DOPC H2R 5973 8.331 6.399 7.941 1.3530 -2.6562 -0.9675 110DOPC H2S 5974 8.265 6.523 7.827 0.4541 0.1922 1.3448 110DOPC C3 5975 7.832 6.559 7.934 0.6714 0.0242 -0.1730 110DOPC HX 5976 7.871 6.639 8.002 0.6115 -0.3088 0.2609 110DOPC HY 5977 7.727 6.542 7.967 0.1863 2.6491 -0.0852 110DOPC O31 5978 7.828 6.607 7.799 0.4564 0.2687 0.1045 110DOPC C31 5979 7.765 6.713 7.760 -0.2303 0.0860 -0.5973 110DOPC O32 5980 7.694 6.785 7.829 0.5609 0.4800 0.5450 110DOPC C32 5981 7.788 6.722 7.607 -0.5465 -0.7104 0.3926 110DOPC H2X 5982 7.898 6.719 7.594 -0.4303 1.6157 0.5354 110DOPC H2Y 5983 7.753 6.622 7.571 0.9612 -1.4077 0.7943 110DOPC C23 5984 8.335 6.335 7.741 -0.2923 0.5588 0.1425 110DOPC H3R 5985 8.313 6.226 7.748 3.6715 -0.4577 -1.0374 110DOPC H3S 5986 8.444 6.341 7.761 0.2729 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114DOPC C215 6570 0.362 6.476 7.063 -0.2101 -0.5909 0.1835 114DOPC H15R 6571 0.301 6.407 7.001 -1.4177 -0.7235 1.4745 114DOPC H15S 6572 0.306 6.505 7.155 -0.0785 0.9159 -0.1837 114DOPC C216 6573 0.491 6.393 7.093 1.5560 -0.0400 0.5360 114DOPC H16R 6574 0.545 6.429 7.183 0.5830 1.0487 0.7155 114DOPC H16S 6575 0.551 6.403 7.000 -0.4618 -1.5661 -1.0304 114DOPC C217 6576 0.456 6.250 7.123 -0.0879 0.8248 0.8648 114DOPC H17R 6577 0.376 6.213 7.055 0.0418 0.0232 1.1395 114DOPC H17S 6578 0.412 6.233 7.223 -1.0500 -2.3572 0.0295 114DOPC C218 6579 0.579 6.149 7.108 -0.1321 0.1854 -0.2828 114DOPC H18R 6580 0.636 6.161 7.014 -0.1127 -0.3337 -0.3420 114DOPC H18S 6581 0.552 6.043 7.129 -2.4705 0.7468 -0.0881 114DOPC H18T 6582 0.650 6.183 7.185 -1.4630 0.5934 0.8063 114DOPC C33 6583 1.230 6.562 7.725 0.1203 -0.4383 0.2861 114DOPC H3X 6584 1.126 6.549 7.763 -0.3612 5.3515 1.8472 114DOPC H3Y 6585 1.254 6.486 7.647 -2.8033 -2.2211 0.9691 114DOPC C34 6586 1.247 6.701 7.656 0.4239 0.4701 -0.2137 114DOPC H4X 6587 1.354 6.718 7.632 -0.0191 0.6208 -2.2174 114DOPC H4Y 6588 1.213 6.792 7.710 1.9708 -0.0232 1.7174 114DOPC C35 6589 1.180 6.699 7.513 0.3284 -0.5500 -0.1392 114DOPC H5X 6590 1.186 6.601 7.461 2.4190 0.0227 -1.0631 114DOPC H5Y 6591 1.240 6.766 7.448 1.4155 0.1774 1.5519 114DOPC C36 6592 1.038 6.755 7.507 0.6579 -0.0583 -0.2815 114DOPC H6X 6593 0.982 6.727 7.599 -2.7500 -0.7277 -2.4019 114DOPC H6Y 6594 1.051 6.866 7.511 0.7852 -0.0172 -1.4782 114DOPC C37 6595 0.960 6.730 7.382 -0.1160 0.6970 0.5329 114DOPC H7X 6596 0.914 6.629 7.380 -0.7024 0.9580 0.6109 114DOPC H7Y 6597 0.885 6.811 7.379 0.5888 1.4904 2.5715 114DOPC C38 6598 1.043 6.739 7.249 0.2301 -0.2785 -0.1024 114DOPC H8X 6599 1.129 6.670 7.259 1.4811 1.2334 -0.1074 114DOPC H8Y 6600 1.078 6.843 7.236 -0.4630 0.0768 0.7905 114DOPC C39 6601 0.947 6.699 7.133 0.9028 0.1198 -0.5812 114DOPC H9X 6602 0.868 6.775 7.127 1.8173 1.4269 2.1352 114DOPC C310 6603 0.960 6.609 7.038 0.2547 0.2855 -0.4143 114DOPC H10X 6604 0.875 6.602 6.967 0.5785 2.5746 -1.1043 114DOPC C311 6605 1.070 6.517 7.007 0.2193 0.0198 0.2620 114DOPC H11X 6606 1.027 6.425 6.962 0.5157 -0.0666 0.1482 114DOPC H11Y 6607 1.112 6.483 7.105 -1.0659 -1.8795 0.1916 114DOPC C312 6608 1.162 6.594 6.919 0.1245 0.5392 -0.4611 114DOPC H12X 6609 1.244 6.522 6.897 0.4243 0.3581 1.1122 114DOPC H12Y 6610 1.213 6.678 6.970 1.3105 0.4218 -1.4089 114DOPC C313 6611 1.107 6.629 6.777 0.3256 0.2511 0.7244 114DOPC H13X 6612 1.037 6.715 6.779 1.5189 1.3090 -0.5169 114DOPC H13Y 6613 1.189 6.677 6.720 -0.7147 0.9194 -0.2465 114DOPC C314 6614 1.051 6.506 6.707 0.1827 0.1866 0.3499 114DOPC H14X 6615 1.103 6.410 6.725 0.1418 0.0058 -0.4589 114DOPC H14Y 6616 0.953 6.483 6.754 0.6491 0.8760 1.7225 114DOPC C315 6617 1.022 6.529 6.560 -0.2506 -0.1585 -0.4319 114DOPC H15X 6618 1.012 6.431 6.508 1.6082 -1.6562 1.7800 114DOPC H15Y 6619 1.110 6.581 6.518 -1.0686 1.3431 -0.3639 114DOPC C316 6620 0.902 6.623 6.557 1.0032 -0.5443 0.4511 114DOPC H16X 6621 0.826 6.575 6.623 -1.5097 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0.2346 -0.4541 115DOPC H14A 6639 11.115 7.378 8.230 -1.0411 -2.1779 0.5905 115DOPC H14B 6640 11.125 7.330 8.397 -1.1593 -0.2688 -1.3876 115DOPC H14C 6641 11.099 7.501 8.354 0.4497 0.0667 1.0125 115DOPC C15 6642 11.330 7.527 8.209 -0.0885 0.5112 0.0320 115DOPC H15A 6643 11.263 7.494 8.131 -2.5518 -1.3055 2.7097 115DOPC H15B 6644 11.429 7.518 8.168 -0.1876 -0.5931 0.0159 115DOPC H15C 6645 11.301 7.629 8.233 0.4690 0.6151 0.2616 115DOPC C11 6646 11.313 7.224 8.165 -0.5194 0.1508 -0.3665 115DOPC H11A 6647 11.328 7.270 8.065 0.0682 2.0825 0.5527 115DOPC H11B 6648 11.380 7.136 8.168 -0.6532 0.0651 0.2566 115DOPC P 6649 11.128 7.034 8.232 0.0731 -0.1971 -0.6967 115DOPC O13 6650 10.982 7.062 8.253 -0.8929 -0.0977 0.0520 115DOPC O14 6651 11.211 6.991 8.342 -0.3651 0.1273 -0.3894 115DOPC O12 6652 11.176 7.179 8.179 -0.5317 0.3403 -0.2781 115DOPC O11 6653 11.164 6.953 8.110 0.3490 0.2632 0.1776 115DOPC C1 6654 11.156 7.007 7.974 0.4997 0.9187 0.0493 115DOPC HA 6655 11.259 7.040 7.946 1.2825 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7429 6.910 4.753 6.964 0.6838 0.6176 -0.2130 120DOPC H9X 7430 6.868 4.832 7.028 0.4858 0.4284 -0.1089 120DOPC C310 7431 6.851 4.719 6.847 -0.0401 -0.6411 -0.9149 120DOPC H10X 7432 6.766 4.774 6.804 0.8052 2.9719 1.6358 120DOPC C311 7433 6.906 4.620 6.752 0.0984 0.6402 0.2227 120DOPC H11X 7434 6.964 4.540 6.803 0.2137 -0.3810 -1.4534 120DOPC H11Y 7435 6.972 4.669 6.677 -2.5118 -0.0487 -2.7206 120DOPC C312 7436 6.800 4.538 6.674 -0.3328 0.0643 0.7515 120DOPC H12X 7437 6.852 4.499 6.584 -3.2109 -0.1367 -0.9296 120DOPC H12Y 7438 6.718 4.603 6.637 -0.0824 -0.3537 -0.5983 120DOPC C313 7439 6.734 4.423 6.759 0.3237 0.2868 0.5835 120DOPC H13X 7440 6.808 4.342 6.777 -0.7161 -0.5701 1.1021 120DOPC H13Y 7441 6.709 4.474 6.854 -1.1234 2.3752 -0.8344 120DOPC C314 7442 6.616 4.363 6.688 -0.8776 -0.6487 -0.1314 120DOPC H14X 7443 6.530 4.433 6.680 -1.1732 -0.7342 1.7836 120DOPC H14Y 7444 6.657 4.334 6.589 0.1615 0.7480 -0.1346 120DOPC C315 7445 6.562 4.237 6.755 -0.6772 -0.9118 0.2725 120DOPC H15X 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8.528 -0.2235 0.1668 0.2765 121DOPC O11 7481 4.991 3.509 8.403 -0.1905 0.1443 0.2989 121DOPC C1 7482 5.024 3.590 8.283 -0.2310 0.6115 0.3129 121DOPC HA 7483 5.084 3.512 8.231 -1.4589 -0.2718 0.1754 121DOPC HB 7484 5.094 3.673 8.307 0.2168 0.6784 -1.1404 121DOPC C2 7485 4.903 3.633 8.202 -0.2441 0.2987 -0.4181 121DOPC HS 7486 4.863 3.713 8.268 2.9969 1.3421 0.4681 121DOPC O21 7487 4.809 3.523 8.184 -0.4198 -0.4592 0.6798 121DOPC C21 7488 4.689 3.570 8.171 0.1820 0.4228 0.3859 121DOPC O22 7489 4.653 3.688 8.165 -0.3038 -0.2117 -0.3166 121DOPC C22 7490 4.590 3.450 8.160 1.1162 0.0849 -0.2537 121DOPC H2R 7491 4.506 3.485 8.225 2.3123 1.1275 0.7930 121DOPC H2S 7492 4.631 3.356 8.202 -1.2886 -0.2558 1.5630 121DOPC C3 7493 4.946 3.703 8.064 -1.1336 1.2043 -0.2778 121DOPC HX 7494 5.001 3.798 8.081 0.7474 -0.0987 1.2954 121DOPC HY 7495 4.860 3.737 8.003 -1.0976 1.4013 -0.2175 121DOPC O31 7496 5.038 3.616 7.989 -1.0493 -0.2559 0.3245 121DOPC C31 7497 4.986 3.534 7.902 -0.3430 -0.2642 0.0181 121DOPC O32 7498 4.870 3.518 7.875 -0.1802 0.1054 -0.0305 121DOPC C32 7499 5.102 3.442 7.861 -0.2756 -0.1680 0.5621 121DOPC H2X 7500 5.148 3.394 7.950 -1.1523 -0.5974 0.7918 121DOPC H2Y 7501 5.050 3.349 7.828 -3.4715 1.0250 1.8407 121DOPC C23 7502 4.557 3.444 8.009 -0.4180 0.3345 -0.4371 121DOPC H3R 7503 4.647 3.394 7.966 -0.0491 1.0176 -0.4725 121DOPC H3S 7504 4.537 3.545 7.968 -1.9688 0.3153 0.2207 121DOPC C24 7505 4.431 3.361 7.993 0.5930 -0.2051 -0.5762 121DOPC H4R 7506 4.345 3.409 8.044 1.5612 -0.8239 1.7632 121DOPC H4S 7507 4.440 3.269 8.055 -0.8121 0.2745 0.3705 121DOPC C25 7508 4.388 3.331 7.852 -0.4706 0.1759 0.4896 121DOPC H5R 7509 4.290 3.280 7.864 0.1884 -0.5615 3.6782 121DOPC H5S 7510 4.453 3.253 7.805 -1.6366 0.3959 -1.6366 121DOPC C26 7511 4.364 3.450 7.757 0.2134 0.2063 -0.4090 121DOPC H6R 7512 4.456 3.510 7.740 -0.3195 0.9168 -0.8267 121DOPC H6S 7513 4.297 3.523 7.807 1.2454 0.5227 0.5535 121DOPC C27 7514 4.312 3.416 7.612 0.1046 -0.4281 -0.0538 121DOPC H7R 7515 4.316 3.508 7.550 -0.3964 -0.7921 -0.6309 121DOPC H7S 7516 4.205 3.386 7.620 0.5266 -1.9081 0.4284 121DOPC C28 7517 4.384 3.295 7.558 0.5872 0.2054 -0.0635 121DOPC H8R 7518 4.326 3.262 7.469 3.7171 -3.2787 -1.0209 121DOPC H8S 7519 4.373 3.203 7.619 -1.4466 0.5802 0.2127 121DOPC C29 7520 4.525 3.322 7.525 -0.1325 0.5918 -0.0090 121DOPC H9R 7521 4.584 3.332 7.617 -0.6389 3.6406 0.0841 121DOPC C210 7522 4.580 3.351 7.407 0.6260 0.1342 -0.0010 121DOPC H10R 7523 4.689 3.358 7.392 0.3852 -0.4804 -2.4713 121DOPC C211 7524 4.501 3.366 7.276 0.2750 -0.2005 -0.1431 121DOPC H11R 7525 4.496 3.475 7.252 -1.3824 -0.3902 -0.7787 121DOPC H11S 7526 4.394 3.338 7.283 0.2785 -0.6374 -1.4659 121DOPC C212 7527 4.557 3.286 7.161 0.2269 0.6191 0.3544 121DOPC H12R 7528 4.487 3.301 7.076 -0.5921 0.2525 0.9424 121DOPC H12S 7529 4.556 3.178 7.189 1.0926 0.6007 0.3476 121DOPC C213 7530 4.704 3.313 7.115 -0.1354 -0.6066 -0.2764 121DOPC H13R 7531 4.724 3.231 7.042 -2.6667 -1.9995 0.4963 121DOPC H13S 7532 4.768 3.295 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7.766 -0.4862 -0.4043 -0.4506 121DOPC H3X 7550 5.274 3.436 7.744 1.8353 1.3108 0.7992 121DOPC H3Y 7551 5.245 3.601 7.820 -0.2386 0.1831 -1.5689 121DOPC C34 7552 5.132 3.556 7.636 0.2052 0.0310 0.0526 121DOPC H4X 7553 5.199 3.608 7.564 1.5410 -1.6980 -0.0283 121DOPC H4Y 7554 5.065 3.640 7.666 0.3003 0.1948 -0.1861 121DOPC C35 7555 5.065 3.440 7.558 -0.2803 -0.3432 0.2396 121DOPC H5X 7556 4.998 3.495 7.489 -2.1293 0.6566 2.6868 121DOPC H5Y 7557 4.993 3.384 7.622 -0.8368 0.8893 0.7307 121DOPC C36 7558 5.155 3.340 7.496 -0.0628 -0.8224 -0.1572 121DOPC H6X 7559 5.215 3.281 7.569 -0.0713 -0.7917 -0.1254 121DOPC H6Y 7560 5.084 3.275 7.440 -1.5405 0.5993 -0.0278 121DOPC C37 7561 5.245 3.398 7.388 -0.2541 0.7486 -0.1507 121DOPC H7X 7562 5.317 3.463 7.442 -2.4797 1.2166 2.4430 121DOPC H7Y 7563 5.313 3.320 7.347 0.3503 0.8166 0.7009 121DOPC C38 7564 5.176 3.480 7.275 -0.4437 -0.8401 0.1335 121DOPC H8X 7565 5.112 3.558 7.321 -0.3361 -0.5496 -0.1995 121DOPC H8Y 7566 5.112 3.402 7.227 2.2815 -3.3320 0.2417 121DOPC C39 7567 5.265 3.557 7.175 -0.4942 0.0464 0.1957 121DOPC H9X 7568 5.348 3.496 7.137 -0.9922 -0.3641 -0.2532 121DOPC C310 7569 5.264 3.691 7.152 -0.2425 0.5743 -0.2020 121DOPC H10X 7570 5.348 3.735 7.095 0.5119 1.1403 1.3023 121DOPC C311 7571 5.184 3.795 7.226 0.0547 0.7441 0.1533 121DOPC H11X 7572 5.246 3.835 7.309 0.2487 -0.3709 0.5642 121DOPC H11Y 7573 5.101 3.742 7.278 -1.5073 2.5402 -0.3824 121DOPC C312 7574 5.126 3.898 7.133 -1.0029 0.1587 -0.2940 121DOPC H12X 7575 5.062 3.964 7.195 0.6476 0.3604 1.2964 121DOPC H12Y 7576 5.068 3.849 7.052 -2.5517 0.2885 0.7024 121DOPC C313 7577 5.249 3.981 7.067 -0.7610 -0.4901 -0.1068 121DOPC H13X 7578 5.337 3.987 7.133 -2.7853 1.4958 2.6523 121DOPC H13Y 7579 5.285 3.929 6.976 -1.7314 -1.1617 -0.1195 121DOPC C314 7580 5.212 4.130 7.028 0.3729 0.8710 -0.0956 121DOPC H14X 7581 5.101 4.133 7.022 0.0345 -2.5399 1.7030 121DOPC H14Y 7582 5.232 4.205 7.107 2.4347 0.5023 -0.2231 121DOPC C315 7583 5.273 4.170 6.894 0.4277 -0.1410 0.0618 121DOPC H15X 7584 5.244 4.271 6.859 1.6973 0.0270 -0.5548 121DOPC H15Y 7585 5.230 4.101 6.819 0.0304 1.5660 -1.3410 121DOPC C316 7586 5.427 4.159 6.893 0.4545 -0.0735 0.3927 121DOPC H16X 7587 5.444 4.050 6.908 -2.3768 -0.3477 2.3661 121DOPC H16Y 7588 5.456 4.192 6.791 -2.4966 -0.2828 -0.5895 121DOPC C317 7589 5.508 4.218 7.000 -0.8985 -0.6824 0.0796 121DOPC H17X 7590 5.473 4.323 7.009 0.0092 -0.1160 -2.3436 121DOPC H17Y 7591 5.485 4.171 7.098 0.1092 -1.6015 -0.0999 121DOPC C318 7592 5.663 4.226 6.976 0.6259 0.3426 0.6869 121DOPC H18X 7593 5.701 4.127 6.941 -0.9196 -1.1041 2.8021 121DOPC H18Y 7594 5.683 4.299 6.895 3.5712 1.4484 2.2844 121DOPC H18Z 7595 5.716 4.263 7.066 2.2304 0.1737 -0.1427 122DOPC N 7596 2.375 7.598 8.442 -0.8528 -0.0703 -0.8635 122DOPC C12 7597 2.287 7.593 8.316 -0.0706 0.9207 0.1444 122DOPC H12A 7598 2.333 7.520 8.251 -1.6439 -1.3840 1.4696 122DOPC H12B 7599 2.292 7.694 8.279 -1.7206 1.1550 0.4796 122DOPC C13 7600 2.320 7.713 8.528 0.2264 0.3800 -0.5891 122DOPC H13A 7601 2.360 7.717 8.628 0.0727 -4.9708 -0.0036 122DOPC H13B 7602 2.326 7.811 8.484 0.4869 1.9808 2.7730 122DOPC H13C 7603 2.215 7.707 8.550 0.5689 -0.6289 0.8974 122DOPC C14 7604 2.525 7.628 8.408 0.5233 0.3566 -0.5604 122DOPC H14A 7605 2.538 7.728 8.369 0.0199 0.5846 -0.1500 122DOPC H14B 7606 2.595 7.633 8.490 -0.2574 0.4662 0.1038 122DOPC H14C 7607 2.569 7.556 8.340 -0.2901 1.6333 -2.5140 122DOPC C15 7608 2.359 7.470 8.520 -0.2080 -0.3083 -0.6338 122DOPC H15A 7609 2.252 7.460 8.529 -0.4441 1.0797 -1.5792 122DOPC H15B 7610 2.379 7.495 8.623 -1.6347 -0.7310 -0.2271 122DOPC H15C 7611 2.416 7.394 8.469 -1.1874 -0.5758 -1.3560 122DOPC C11 7612 2.145 7.536 8.331 0.2029 0.9425 0.2813 122DOPC H11A 7613 2.090 7.568 8.422 0.3831 0.5085 0.5442 122DOPC H11B 7614 2.073 7.571 8.254 0.2020 1.0982 0.3535 122DOPC P 7615 2.186 7.301 8.207 0.0616 -0.0501 -0.2885 122DOPC O13 7616 2.062 7.246 8.151 0.0685 0.5764 0.0992 122DOPC O14 7617 2.288 7.199 8.237 0.0714 0.0082 0.5543 122DOPC O12 7618 2.153 7.390 8.340 -0.3074 -0.4525 0.3597 122DOPC O11 7619 2.252 7.392 8.103 0.2643 -0.3335 0.5154 122DOPC C1 7620 2.250 7.371 7.957 0.1467 -0.7647 -0.1016 122DOPC HA 7621 2.230 7.469 7.911 0.4713 -0.1373 1.0390 122DOPC HB 7622 2.162 7.311 7.925 -0.6089 0.9521 -1.3501 122DOPC C2 7623 2.383 7.320 7.894 -0.1511 0.1933 0.5665 122DOPC HS 7624 2.381 7.344 7.786 1.5640 -0.7766 0.2935 122DOPC O21 7625 2.406 7.178 7.918 0.0509 -0.0508 0.0297 122DOPC C21 7626 2.370 7.108 7.815 0.0129 0.6353 0.5564 122DOPC O22 7627 2.318 7.153 7.710 -0.4783 0.7627 0.1176 122DOPC C22 7628 2.406 6.960 7.846 -0.1945 -0.6876 0.5635 122DOPC H2R 7629 2.315 6.908 7.884 -0.0880 -0.1641 1.5610 122DOPC H2S 7630 2.490 6.951 7.918 1.7752 -0.9383 -1.6349 122DOPC C3 7631 2.506 7.393 7.944 -0.0611 0.2299 -0.5834 122DOPC HX 7632 2.508 7.361 8.050 -1.1330 -1.0789 -0.9342 122DOPC HY 7633 2.477 7.501 7.947 -4.3500 -0.7500 -0.0569 122DOPC O31 7634 2.629 7.363 7.874 -0.0367 -0.2136 0.7636 122DOPC C31 7635 2.733 7.288 7.916 0.0810 0.1599 0.4893 122DOPC O32 7636 2.737 7.235 8.023 0.0115 0.4082 0.3301 122DOPC C32 7637 2.848 7.288 7.821 -0.7237 0.6440 -1.1193 122DOPC H2X 7638 2.805 7.310 7.720 -1.0913 0.0846 -1.0862 122DOPC H2Y 7639 2.911 7.376 7.846 2.2774 -1.6763 0.0347 122DOPC C23 7640 2.446 6.889 7.713 0.2686 0.6004 -0.1828 122DOPC H3R 7641 2.368 6.915 7.638 -1.4108 -1.3011 0.7896 122DOPC H3S 7642 2.436 6.778 7.721 2.3560 0.2205 -1.9561 122DOPC C24 7643 2.592 6.906 7.682 0.4278 0.2914 -0.0179 122DOPC H4R 7644 2.659 6.846 7.747 -1.2975 -0.3106 1.2995 122DOPC H4S 7645 2.630 7.009 7.666 1.1297 -0.1996 -1.6881 122DOPC C25 7646 2.618 6.845 7.542 0.0454 0.2505 0.3543 122DOPC H5R 7647 2.595 6.738 7.525 -0.7140 0.4889 -0.1260 122DOPC H5S 7648 2.726 6.870 7.528 0.0189 0.8132 1.1206 122DOPC C26 7649 2.550 6.906 7.416 -0.1246 0.5003 -0.3884 122DOPC H6R 7650 2.543 7.015 7.434 0.4381 0.1181 2.7324 122DOPC H6S 7651 2.444 6.873 7.412 0.8470 -2.8684 -2.8359 122DOPC C27 7652 2.626 6.861 7.292 0.1737 -0.0965 0.0247 122DOPC H7R 7653 2.634 6.750 7.289 -0.1526 -0.1296 0.2792 122DOPC H7S 7654 2.728 6.903 7.302 0.4889 -0.8616 0.1700 122DOPC C28 7655 2.566 6.912 7.166 0.1151 -0.1649 -0.7331 122DOPC H8R 7656 2.644 6.896 7.088 1.7914 -0.7812 0.9965 122DOPC H8S 7657 2.547 7.019 7.186 0.7467 -0.1924 0.0617 122DOPC C29 7658 2.433 6.847 7.138 0.7532 -0.0723 -0.9311 122DOPC H9R 7659 2.349 6.868 7.207 0.3050 -3.3139 -0.3307 122DOPC C210 7660 2.405 6.755 7.047 -0.2912 0.5561 -0.4800 122DOPC H10R 7661 2.305 6.709 7.041 -2.4749 4.8939 -1.1623 122DOPC C211 7662 2.510 6.683 6.962 0.0041 0.1621 -0.1169 122DOPC H11R 7663 2.607 6.680 7.018 0.3338 -0.3420 -0.7039 122DOPC H11S 7664 2.521 6.745 6.871 -2.1143 0.3128 -0.3190 122DOPC C212 7665 2.461 6.548 6.905 0.2869 0.0152 -0.2768 122DOPC H12R 7666 2.393 6.556 6.818 1.3235 -2.2919 -1.4053 122DOPC H12S 7667 2.412 6.485 6.983 0.5609 1.4655 1.1109 122DOPC C213 7668 2.580 6.461 6.861 -0.7899 -0.5218 0.1723 122DOPC H13R 7669 2.557 6.355 6.840 -1.1916 -0.7849 1.8062 122DOPC H13S 7670 2.650 6.451 6.946 -1.2350 -0.1429 0.5947 122DOPC C214 7671 2.657 6.510 6.734 -0.1629 0.2585 0.7986 122DOPC H14R 7672 2.730 6.589 6.758 0.2272 -0.0769 0.7242 122DOPC H14S 7673 2.580 6.560 6.671 -0.0247 0.0251 0.4346 122DOPC C215 7674 2.731 6.395 6.671 0.8223 0.1420 0.5382 122DOPC H15R 7675 2.653 6.325 6.637 -2.0167 2.3617 2.0143 122DOPC H15S 7676 2.792 6.338 6.744 0.8528 1.5195 1.6546 122DOPC C216 7677 2.829 6.440 6.561 -0.1791 1.1251 -0.6098 122DOPC H16R 7678 2.865 6.539 6.594 1.2966 0.8078 -1.1770 122DOPC H16S 7679 2.781 6.450 6.461 1.8905 -1.4645 -2.0145 122DOPC C217 7680 2.950 6.349 6.533 -0.4113 -0.2155 1.0558 122DOPC H17R 7681 2.908 6.252 6.497 -0.2517 -0.2186 0.8728 122DOPC H17S 7682 3.007 6.331 6.626 0.4115 2.0482 1.0435 122DOPC C218 7683 3.049 6.399 6.424 0.3229 0.7611 -0.6397 122DOPC H18R 7684 3.131 6.328 6.400 0.4905 0.3745 1.0021 122DOPC H18S 7685 3.097 6.496 6.448 1.1093 -0.1795 1.9098 122DOPC H18T 7686 2.995 6.410 6.327 -1.7515 2.2532 0.6019 122DOPC C33 7687 2.941 7.167 7.833 0.0243 0.4477 -0.2412 122DOPC H3X 7688 2.878 7.089 7.785 -1.5942 2.4139 -1.4777 122DOPC H3Y 7689 2.959 7.143 7.940 -1.6306 0.3652 0.0464 122DOPC C34 7690 3.080 7.180 7.776 0.3278 0.3881 0.2749 122DOPC H4X 7691 3.146 7.244 7.838 1.9983 -0.0300 -0.9810 122DOPC H4Y 7692 3.086 7.224 7.674 0.5122 -1.1678 -0.4255 122DOPC C35 7693 3.153 7.042 7.780 -0.2280 -0.0442 -1.0794 122DOPC H5X 7694 3.131 7.001 7.881 -1.0049 0.3577 -1.0756 122DOPC H5Y 7695 3.262 7.054 7.761 0.5702 -0.9698 2.1634 122DOPC C36 7696 3.101 6.936 7.681 -0.3258 -0.0697 0.2927 122DOPC H6X 7697 3.167 6.848 7.696 0.6345 1.0003 2.8117 122DOPC H6Y 7698 3.004 6.899 7.721 -0.4984 0.2454 0.1760 122DOPC C37 7699 3.090 6.990 7.539 -0.2809 -0.3204 0.1590 122DOPC H7X 7700 3.023 7.079 7.538 -0.4964 -0.4373 1.7097 122DOPC H7Y 7701 3.186 7.035 7.506 -0.7705 1.8796 1.4832 122DOPC C38 7702 3.028 6.893 7.439 0.8143 0.1479 0.6698 122DOPC H8X 7703 2.986 6.940 7.348 -2.3687 0.0928 1.9847 122DOPC H8Y 7704 2.941 6.852 7.495 -0.7786 2.1647 -0.1948 122DOPC C39 7705 3.132 6.783 7.416 0.6329 0.0997 -0.7046 122DOPC H9X 7706 3.153 6.722 7.505 0.0161 1.6425 0.5400 122DOPC C310 7707 3.208 6.777 7.308 0.5004 0.3124 -0.4855 122DOPC H10X 7708 3.300 6.718 7.295 1.8377 2.2618 -0.2961 122DOPC C311 7709 3.210 6.874 7.195 0.5150 -0.4228 0.0394 122DOPC H11X 7710 3.189 6.979 7.225 -0.3999 -0.7566 0.6208 122DOPC H11Y 7711 3.135 6.827 7.128 -0.3279 -0.5853 1.0614 122DOPC C312 7712 3.346 6.883 7.129 -0.0030 -0.4480 -0.2190 122DOPC H12X 7713 3.379 6.782 7.095 0.0353 0.4949 -3.3455 122DOPC H12Y 7714 3.420 6.920 7.203 -1.7030 0.7346 0.9661 122DOPC C313 7715 3.348 6.985 7.011 -0.2400 -0.0409 0.4113 122DOPC H13X 7716 3.291 6.950 6.923 -0.6519 -1.4502 1.1930 122DOPC H13Y 7717 3.292 7.073 7.049 -2.2346 -0.7601 -0.7077 122DOPC C314 7718 3.488 7.027 6.963 0.1695 -0.4086 0.1445 122DOPC H14X 7719 3.561 7.032 7.046 -0.0048 -0.3750 0.2963 122DOPC H14Y 7720 3.518 6.945 6.894 -0.6650 -0.6986 0.1093 122DOPC C315 7721 3.482 7.149 6.875 0.9182 -0.2129 0.1133 122DOPC H15X 7722 3.581 7.170 6.830 0.9255 -0.0576 0.2010 122DOPC H15Y 7723 3.448 7.234 6.938 1.7023 -0.4385 0.8481 122DOPC C316 7724 3.373 7.144 6.760 0.0692 0.4680 -1.0343 122DOPC H16X 7725 3.380 7.053 6.697 -2.2438 0.0672 -0.7768 122DOPC H16Y 7726 3.273 7.159 6.805 1.1813 2.0289 1.1387 122DOPC C317 7727 3.387 7.261 6.663 -0.0236 0.4243 -0.0709 122DOPC H17X 7728 3.408 7.346 6.731 0.0934 0.6074 -0.3314 122DOPC H17Y 7729 3.485 7.264 6.610 0.7248 2.3573 1.2807 122DOPC C318 7730 3.270 7.284 6.572 0.0395 -0.2337 -0.5567 122DOPC H18X 7731 3.232 7.194 6.520 0.6338 -0.3782 -0.7353 122DOPC H18Y 7732 3.182 7.318 6.631 0.2020 -1.5910 0.5213 122DOPC H18Z 7733 3.296 7.358 6.494 2.1001 -0.4155 -0.0845 123DOPC N 7734 1.573 2.459 8.125 0.3961 -0.6018 -0.6680 123DOPC C12 7735 1.480 2.532 8.226 0.7289 -0.2608 0.4161 123DOPC H12A 7736 1.479 2.639 8.215 -1.0708 -0.2243 0.6706 123DOPC H12B 7737 1.510 2.510 8.327 -3.7480 -0.4699 1.8809 123DOPC C13 7738 1.516 2.465 7.986 0.1789 0.2346 0.4141 123DOPC H13A 7739 1.569 2.399 7.919 1.3351 1.2750 0.2759 123DOPC H13B 7740 1.412 2.436 7.985 -0.6219 2.7585 -2.1853 123DOPC H13C 7741 1.509 2.566 7.948 -0.5532 -0.2809 -0.8880 123DOPC C14 7742 1.588 2.317 8.163 0.4814 0.9529 -0.9556 123DOPC H14A 7743 1.491 2.280 8.192 0.7928 1.4957 0.9541 123DOPC H14B 7744 1.629 2.246 8.092 1.3906 1.8308 -1.3316 123DOPC H14C 7745 1.642 2.311 8.257 1.5004 -2.0637 -1.6134 123DOPC C15 7746 1.711 2.522 8.126 0.2476 0.1900 -0.4219 123DOPC H15A 7747 1.722 2.625 8.096 2.7240 -0.3337 -1.5995 123DOPC H15B 7748 1.768 2.467 8.053 -0.9430 0.4650 -1.5919 123DOPC H15C 7749 1.751 2.514 8.226 -0.4000 -1.9821 -0.3021 123DOPC C11 7750 1.333 2.495 8.218 0.7510 -0.2548 -0.7229 123DOPC H11A 7751 1.282 2.574 8.278 2.8570 -0.4919 1.5428 123DOPC H11B 7752 1.292 2.494 8.115 1.6751 2.8725 -1.2430 123DOPC P 7753 1.168 2.304 8.290 -0.4018 -0.1355 0.2854 123DOPC O13 7754 1.065 2.405 8.319 -0.3863 -0.0964 -0.4834 123DOPC O14 7755 1.169 2.192 8.390 0.2683 0.6432 0.3952 123DOPC O12 7756 1.313 2.365 8.282 0.2398 -0.5357 -0.8077 123DOPC O11 7757 1.150 2.247 8.145 -0.7214 0.5721 0.6706 123DOPC C1 7758 1.261 2.166 8.084 0.2672 0.1475 0.2846 123DOPC HA 7759 1.274 2.079 8.152 -1.8686 -0.0885 0.4770 123DOPC HB 7760 1.354 2.223 8.065 0.4286 1.1450 3.4620 123DOPC C2 7761 1.218 2.088 7.953 0.2880 -0.2503 -0.0930 123DOPC HS 7762 1.289 2.011 7.915 -0.8363 -1.8479 0.9011 123DOPC O21 7763 1.199 2.182 7.846 -0.5061 0.2767 -0.0745 123DOPC C21 7764 1.312 2.229 7.791 -0.1879 -0.2498 0.2580 123DOPC O22 7765 1.427 2.209 7.817 0.9983 0.3974 0.1113 123DOPC C22 7766 1.264 2.327 7.683 0.0400 -1.1006 0.1732 123DOPC H2R 7767 1.202 2.403 7.736 0.8611 -2.0020 2.5629 123DOPC H2S 7768 1.225 2.276 7.593 0.4562 -2.7424 0.8747 123DOPC C3 7769 1.089 2.008 7.986 -0.6581 -0.1754 0.0859 123DOPC HX 7770 1.025 2.091 8.022 -1.3457 0.1485 -1.7902 123DOPC HY 7771 1.113 1.927 8.059 -0.0745 -0.8186 -0.8029 123DOPC O31 7772 1.032 1.963 7.863 0.0956 0.4758 -0.1869 123DOPC C31 7773 1.097 1.862 7.815 0.7633 0.0857 -0.0541 123DOPC O32 7774 1.195 1.815 7.866 0.3289 -0.0726 -0.0454 123DOPC C32 7775 1.039 1.822 7.678 0.1019 0.5138 0.2872 123DOPC H2X 7776 1.019 1.713 7.676 -0.6568 0.6325 0.6621 123DOPC H2Y 7777 0.942 1.877 7.671 0.2267 1.1610 2.6950 123DOPC C23 7778 1.379 2.415 7.631 -0.1642 -0.5709 0.2389 123DOPC H3R 7779 1.462 2.341 7.622 -1.4559 -2.0661 0.2693 123DOPC H3S 7780 1.397 2.494 7.707 2.6442 0.0783 -0.9576 123DOPC C24 7781 1.360 2.483 7.496 0.9587 0.3250 0.6317 123DOPC H4R 7782 1.462 2.526 7.480 1.4809 -1.3985 -1.1096 123DOPC H4S 7783 1.287 2.566 7.492 0.5399 -0.0502 -2.8403 123DOPC C25 7784 1.324 2.386 7.378 0.0241 0.3308 -0.6127 123DOPC H5R 7785 1.220 2.352 7.393 -0.0207 1.2056 1.3410 123DOPC H5S 7786 1.401 2.305 7.382 2.8609 2.7585 -1.9593 123DOPC C26 7787 1.336 2.450 7.238 0.0035 -0.9844 -0.4807 123DOPC H6R 7788 1.442 2.482 7.227 0.7843 -3.6726 -1.4301 123DOPC H6S 7789 1.272 2.539 7.217 -0.3502 -1.5885 -2.0877 123DOPC C27 7790 1.307 2.346 7.128 0.5755 0.9281 -0.1473 123DOPC H7R 7791 1.228 2.279 7.166 -0.1345 1.6858 -0.2471 123DOPC H7S 7792 1.390 2.272 7.124 0.0119 0.2345 0.6394 123DOPC C28 7793 1.275 2.403 6.994 0.1989 0.0573 -0.4413 123DOPC H8R 7794 1.212 2.492 7.013 -0.8339 -0.8627 0.5754 123DOPC H8S 7795 1.217 2.342 6.921 -0.1569 2.0654 -1.9011 123DOPC C29 7796 1.399 2.440 6.922 -0.6859 -0.4346 0.7938 123DOPC H9R 7797 1.456 2.522 6.967 -0.6669 -0.5446 0.9684 123DOPC C210 7798 1.460 2.377 6.815 -0.3747 -0.4006 -1.4716 123DOPC H10R 7799 1.529 2.435 6.753 -0.4754 0.2544 -0.9860 123DOPC C211 7800 1.419 2.245 6.762 0.0389 0.2017 -0.1913 123DOPC H11R 7801 1.350 2.271 6.680 0.3545 -0.0402 -0.5347 123DOPC H11S 7802 1.359 2.192 6.838 -1.6606 2.0378 -0.1641 123DOPC C212 7803 1.533 2.152 6.712 0.3660 -0.2622 -0.0478 123DOPC H12R 7804 1.612 2.144 6.790 0.3527 -0.2263 -0.0303 123DOPC H12S 7805 1.582 2.212 6.633 -1.3001 3.0741 1.2650 123DOPC C213 7806 1.506 2.007 6.661 -0.4447 -0.3046 -0.2251 123DOPC H13R 7807 1.452 1.957 6.745 -1.5933 1.0437 -0.1179 123DOPC H13S 7808 1.602 1.954 6.644 -1.0964 -1.6347 0.0683 123DOPC C214 7809 1.433 1.996 6.535 0.0803 -0.7836 -0.0209 123DOPC H14R 7810 1.483 2.048 6.450 2.2917 -1.9896 0.4758 123DOPC H14S 7811 1.339 2.050 6.558 0.8902 0.4677 0.4474 123DOPC C215 7812 1.387 1.854 6.492 0.3066 0.5822 -0.2257 123DOPC H15R 7813 1.329 1.811 6.577 0.6801 -1.3664 -0.8992 123DOPC H15S 7814 1.477 1.794 6.469 0.4983 1.1278 -0.9288 123DOPC C216 7815 1.293 1.865 6.372 -0.4748 1.3246 -1.1988 123DOPC H16R 7816 1.357 1.910 6.293 -1.1977 1.3312 -1.7941 123DOPC H16S 7817 1.203 1.925 6.396 -1.4786 0.2530 -2.1605 123DOPC C217 7818 1.255 1.722 6.327 0.1427 0.8094 0.5666 123DOPC H17R 7819 1.240 1.660 6.418 -1.7171 -0.1682 -0.3614 123DOPC H17S 7820 1.334 1.670 6.268 0.0511 1.0292 0.2447 123DOPC C218 7821 1.132 1.719 6.239 -0.5340 -0.4478 0.3332 123DOPC H18R 7822 1.060 1.793 6.283 0.9015 0.8780 0.5408 123DOPC H18S 7823 1.092 1.617 6.219 0.9874 -1.2003 1.0171 123DOPC H18T 7824 1.165 1.772 6.147 -0.3050 1.5030 1.4772 123DOPC C33 7825 1.131 1.846 7.560 0.2097 0.5000 0.0799 123DOPC H3X 7826 1.089 1.799 7.468 0.3769 0.3540 0.0787 123DOPC H3Y 7827 1.224 1.791 7.582 -0.0869 -0.4716 -0.9936 123DOPC C34 7828 1.149 1.997 7.520 0.0449 0.0356 0.4273 123DOPC H4X 7829 1.257 2.005 7.496 0.2891 -1.4191 0.9340 123DOPC H4Y 7830 1.135 2.064 7.608 -0.3741 -0.3922 0.6931 123DOPC C35 7831 1.052 2.040 7.407 -0.8025 0.4766 0.5667 123DOPC H5X 7832 1.042 2.151 7.412 0.5173 0.6110 0.7074 123DOPC H5Y 7833 0.955 1.992 7.430 -0.7248 -1.5971 -2.7401 123DOPC C36 7834 1.103 2.001 7.263 -0.3882 -0.3070 -0.0473 123DOPC H6X 7835 1.198 2.053 7.239 -0.8849 0.9113 0.5359 123DOPC H6Y 7836 1.119 1.891 7.258 0.3992 -0.1433 -1.6227 123DOPC C37 7837 0.997 2.047 7.161 0.3529 -0.2756 0.1326 123DOPC H7X 7838 0.895 2.048 7.204 0.8822 -0.9808 1.4543 123DOPC H7Y 7839 1.014 2.155 7.142 -2.0708 0.2385 0.5018 123DOPC C38 7840 1.000 1.970 7.022 -0.1326 0.6618 1.0524 123DOPC H8X 7841 0.903 1.991 6.973 -0.4479 -1.6634 0.5342 123DOPC H8Y 7842 0.999 1.860 7.041 -3.7869 0.4821 0.5532 123DOPC C39 7843 1.107 2.015 6.926 -0.4084 0.5792 -0.0823 123DOPC H9X 7844 1.168 2.101 6.961 0.7244 -0.7759 1.4479 123DOPC C310 7845 1.121 1.977 6.801 0.6831 -0.3265 0.0640 123DOPC H10X 7846 1.214 2.017 6.757 1.1766 0.0524 1.4040 123DOPC C311 7847 1.036 1.881 6.729 -0.1956 0.3473 -0.7142 123DOPC H11X 7848 1.005 1.809 6.808 -0.7711 1.5459 0.1761 123DOPC H11Y 7849 1.089 1.822 6.652 0.4228 -0.2163 0.1178 123DOPC C312 7850 0.922 1.933 6.654 0.7243 0.6072 0.2325 123DOPC H12X 7851 0.865 2.002 6.720 -1.5797 -0.2899 -0.7034 123DOPC H12Y 7852 0.850 1.849 6.644 0.2923 0.9252 0.6285 123DOPC C313 7853 0.950 2.006 6.527 -0.4872 0.0108 -1.0476 123DOPC H13X 7854 1.013 2.096 6.545 0.6478 -0.7315 -1.1927 123DOPC H13Y 7855 1.015 1.937 6.468 2.2065 2.2554 -0.9203 123DOPC C314 7856 0.826 2.032 6.452 0.2336 -0.5447 0.0679 123DOPC H14X 7857 0.754 2.094 6.510 -0.3886 -2.1278 1.0593 123DOPC H14Y 7858 0.860 2.091 6.364 -1.8176 0.0412 -0.3676 123DOPC C315 7859 0.752 1.916 6.398 -0.0587 -0.5796 0.2891 123DOPC H15X 7860 0.702 1.859 6.479 0.1158 0.2076 0.9583 123DOPC H15Y 7861 0.825 1.848 6.349 -0.1086 0.4889 -1.3479 123DOPC C316 7862 0.649 1.943 6.276 -0.3060 -0.9777 0.2220 123DOPC H16X 7863 0.556 1.886 6.295 -1.4831 -0.0233 -2.3223 123DOPC H16Y 7864 0.621 2.050 6.282 -1.3993 -1.2242 -0.3301 123DOPC C317 7865 0.713 1.915 6.135 0.0719 -0.2095 -0.1377 123DOPC H17X 7866 0.731 1.805 6.131 2.3962 0.1098 0.0070 123DOPC H17Y 7867 0.637 1.934 6.056 0.8474 1.8213 -0.4527 123DOPC C318 7868 0.839 1.985 6.097 0.1865 0.8257 -1.0974 123DOPC H18X 7869 0.935 1.950 6.141 -0.5189 -2.0973 -1.6456 123DOPC H18Y 7870 0.867 1.972 5.990 1.0547 -0.3496 -0.7539 123DOPC H18Z 7871 0.832 2.093 6.119 -0.0473 0.4565 0.8243 124DOPC N 7872 11.102 4.645 8.329 0.3831 -0.5462 0.6270 124DOPC C12 7873 10.998 4.698 8.423 0.0993 -0.7109 0.4821 124DOPC H12A 7874 11.042 4.754 8.505 -1.9212 -0.3727 1.4019 124DOPC H12B 7875 10.949 4.615 8.471 -2.1664 -0.7809 -1.7638 124DOPC C13 7876 11.040 4.558 8.229 -0.2154 -0.2944 0.7056 124DOPC H13A 7877 10.982 4.482 8.279 1.8559 -1.7068 1.1185 124DOPC H13B 7878 10.972 4.613 8.166 0.4919 -1.8887 -1.5866 124DOPC H13C 7879 11.106 4.507 8.161 -0.0321 0.9390 -0.0670 124DOPC C14 7880 11.200 4.563 8.408 -0.5720 -0.1424 0.5933 124DOPC H14A 7881 11.155 4.475 8.452 -1.4012 -1.1008 -1.9585 124DOPC H14B 7882 11.278 4.529 8.342 -0.6447 -0.6684 0.7750 124DOPC H14C 7883 11.235 4.624 8.489 -0.8349 -1.4146 1.7031 124DOPC C15 7884 11.175 4.755 8.262 -0.6640 -0.3839 -0.3203 124DOPC H15A 7885 11.105 4.807 8.199 1.2042 1.4146 -0.9986 124DOPC H15B 7886 11.264 4.726 8.209 1.2703 -2.3762 3.5215 124DOPC H15C 7887 11.210 4.831 8.331 0.4186 0.3578 -1.6556 124DOPC C11 7888 10.877 4.786 8.378 -0.1321 0.2881 -0.2293 124DOPC H11A 7889 10.898 4.842 8.285 -1.8999 0.1690 -0.7331 124DOPC H11B 7890 10.795 4.715 8.356 -0.6870 0.3666 1.4545 124DOPC P 7891 10.926 4.986 8.550 0.0294 0.2517 -0.3144 124DOPC O13 7892 11.067 4.942 8.547 0.2447 -0.1938 -0.3645 124DOPC O14 7893 10.884 5.017 8.687 -0.1051 0.3976 -0.3336 124DOPC O12 7894 10.840 4.870 8.487 -0.7126 0.1947 -0.1715 124DOPC O11 7895 10.904 5.113 8.466 -0.5717 0.4137 0.4177 124DOPC C1 7896 10.776 5.151 8.428 0.0328 -0.2518 -0.0089 124DOPC HA 7897 10.764 5.261 8.443 0.1099 -0.1555 -0.6213 124DOPC HB 7898 10.702 5.101 8.494 0.3342 -0.4780 0.1631 124DOPC C2 7899 10.745 5.113 8.278 0.8962 0.1193 0.6237 124DOPC HS 7900 10.757 5.004 8.262 -0.2484 0.2343 -1.1605 124DOPC O21 7901 10.825 5.192 8.194 0.3436 -0.3401 -0.1140 124DOPC C21 7902 10.891 5.123 8.104 0.0736 0.0154 -0.3241 124DOPC O22 7903 10.905 5.001 8.108 -0.0365 0.7109 -0.1878 124DOPC C22 7904 10.940 5.210 7.993 0.6372 -0.4496 -0.4685 124DOPC H2R 7905 10.992 5.295 8.042 1.0721 -0.2862 -1.2002 124DOPC H2S 7906 10.856 5.259 7.939 1.0613 1.6702 0.6798 124DOPC C3 7907 10.590 5.145 8.249 -0.4846 -0.2700 -0.4391 124DOPC HX 7908 10.573 5.254 8.256 1.0852 -0.0690 0.8807 124DOPC HY 7909 10.526 5.108 8.332 0.5394 1.2819 1.1090 124DOPC O31 7910 10.549 5.097 8.118 0.3641 0.1943 -0.0418 124DOPC C31 7911 10.510 4.976 8.109 -0.0308 -0.2901 -0.6253 124DOPC O32 7912 10.500 4.891 8.201 -0.3874 0.8275 -0.0403 124DOPC C32 7913 10.470 4.951 7.969 0.0178 -0.0042 -0.3338 124DOPC H2X 7914 10.447 4.843 7.955 0.1314 -0.0527 -0.1462 124DOPC H2Y 7915 10.386 5.022 7.954 0.4391 1.4281 3.1815 124DOPC C23 7916 11.039 5.134 7.896 -0.0579 -0.4294 -0.3658 124DOPC H3R 7917 11.103 5.057 7.945 -0.9363 -0.3029 1.0152 124DOPC H3S 7918 11.101 5.203 7.835 -2.5868 -0.9337 -3.8281 124DOPC C24 7919 10.975 5.067 7.775 -0.0947 0.8093 -0.5271 124DOPC H4R 7920 10.964 5.141 7.692 -0.7783 0.6149 -0.6203 124DOPC H4S 7921 10.879 5.030 7.819 0.3624 1.0589 0.7113 124DOPC C25 7922 11.056 4.958 7.710 0.0109 -0.0396 -0.1541 124DOPC H5R 7923 11.069 4.874 7.781 0.8316 0.3079 0.1174 124DOPC H5S 7924 11.158 4.999 7.693 0.4764 0.4599 3.1738 124DOPC C26 7925 10.990 4.908 7.578 0.3481 0.1990 0.4115 124DOPC H6R 7926 10.961 5.002 7.527 -0.6358 -0.8280 -0.9935 124DOPC H6S 7927 10.896 4.852 7.598 0.5609 0.0006 0.8768 124DOPC C27 7928 11.085 4.819 7.501 -0.4170 -0.0712 -0.3627 124DOPC H7R 7929 11.116 4.726 7.553 0.0758 -0.5648 -1.5051 124DOPC H7S 7930 11.180 4.876 7.502 -0.7903 0.6248 2.2240 124DOPC C28 7931 11.036 4.773 7.363 -0.1708 -0.3064 0.2536 124DOPC H8R 7932 10.945 4.709 7.373 0.5748 -1.1024 2.4925 124DOPC H8S 7933 11.108 4.706 7.312 -2.0664 -0.4730 -2.4108 124DOPC C29 7934 11.010 4.889 7.271 0.9643 -1.0785 -0.5151 124DOPC H9R 7935 10.915 4.942 7.289 1.3883 -0.6964 0.6607 124DOPC C210 7936 11.101 4.939 7.180 0.0722 0.0276 -0.8547 124DOPC H10R 7937 11.078 5.034 7.130 -1.6949 -0.7584 -1.6634 124DOPC C211 7938 11.228 4.870 7.143 0.1386 -0.6509 0.1634 124DOPC H11R 7939 11.198 4.764 7.126 -0.4610 -0.4754 0.0985 124DOPC H11S 7940 11.306 4.881 7.221 0.6035 -0.8201 -0.2687 124DOPC C212 7941 11.292 4.910 7.013 -0.3014 -0.1784 -0.0886 124DOPC H12R 7942 11.381 4.850 6.987 0.2173 0.8999 -0.8905 124DOPC H12S 7943 11.327 5.015 7.002 1.1883 -0.8459 -2.3524 124DOPC C213 7944 11.191 4.900 6.895 0.0304 -1.0199 0.6520 124DOPC H13R 7945 11.124 4.988 6.902 1.8105 0.4830 -0.2949 124DOPC H13S 7946 11.121 4.814 6.888 1.1367 -1.9168 0.3190 124DOPC C214 7947 11.247 4.905 6.751 -0.7755 -0.6018 0.2567 124DOPC H14R 7948 11.328 4.830 6.738 0.5798 1.2380 -3.5575 124DOPC H14S 7949 11.293 5.006 6.750 0.3085 -1.0800 -1.0492 124DOPC C215 7950 11.141 4.892 6.647 -0.8000 0.1318 0.6043 124DOPC H15R 7951 11.064 4.972 6.642 -2.6448 -1.6244 -0.3904 124DOPC H15S 7952 11.079 4.810 6.689 -2.1718 -0.2165 -1.9187 124DOPC C216 7953 11.197 4.869 6.505 0.7879 -0.8222 -0.6768 124DOPC H16R 7954 11.288 4.805 6.502 0.8146 -0.7589 -3.0217 124DOPC H16S 7955 11.235 4.968 6.473 -0.4648 -0.2284 -0.3753 124DOPC C217 7956 11.091 4.819 6.405 0.0992 0.2406 0.1922 124DOPC H17R 7957 11.084 4.708 6.411 -2.0423 0.3250 -0.0542 124DOPC H17S 7958 11.123 4.831 6.300 -0.2778 0.3883 0.0940 124DOPC C218 7959 10.954 4.888 6.418 -0.1906 0.3676 0.0748 124DOPC H18R 7960 10.892 4.857 6.331 1.9611 -3.6585 -0.2587 124DOPC H18S 7961 10.979 4.996 6.413 -0.3476 0.3640 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-0.2443 124DOPC H8X 7979 10.268 5.016 7.300 0.1574 -1.6357 2.2679 124DOPC H8Y 7980 10.433 5.070 7.244 0.0674 1.4175 -0.0861 124DOPC C39 7981 10.311 5.215 7.340 -0.2027 0.7539 0.1358 124DOPC H9X 7982 10.253 5.228 7.432 1.3747 -1.3391 1.5254 124DOPC C310 7983 10.332 5.307 7.248 0.2556 0.0563 0.0503 124DOPC H10X 7984 10.292 5.409 7.257 -2.2711 -0.6291 -2.1836 124DOPC C311 7985 10.389 5.274 7.116 -0.6805 -0.1974 0.6540 124DOPC H11X 7986 10.371 5.171 7.078 -1.0997 0.7364 -1.9332 124DOPC H11Y 7987 10.499 5.287 7.116 -0.8927 2.0365 0.7035 124DOPC C312 7988 10.331 5.371 7.009 -0.6316 0.3206 0.6210 124DOPC H12X 7989 10.389 5.346 6.917 -1.4145 -1.6329 0.6094 124DOPC H12Y 7990 10.344 5.478 7.034 3.9767 -0.5952 3.1686 124DOPC C313 7991 10.184 5.354 6.976 -1.0120 -0.8096 -0.0580 124DOPC H13X 7992 10.157 5.247 6.957 -2.9663 -0.3555 -0.1045 124DOPC H13Y 7993 10.121 5.387 7.061 0.6430 1.8485 0.2461 124DOPC C314 7994 10.123 5.442 6.862 1.0235 -0.2184 0.8231 124DOPC H14X 7995 10.176 5.417 6.768 0.2624 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125DOPC C213 8082 6.965 2.542 6.936 0.0467 -1.0048 -0.1619 125DOPC H13R 8083 7.061 2.562 6.884 -1.9864 -0.5924 -4.1787 125DOPC H13S 8084 6.952 2.620 7.014 1.6489 -0.9375 0.0835 125DOPC C214 8085 6.846 2.524 6.840 0.3297 -0.2469 0.4625 125DOPC H14R 8086 6.756 2.500 6.899 -0.5615 -1.4183 -1.2710 125DOPC H14S 8087 6.867 2.432 6.780 -0.3110 0.3875 -0.7824 125DOPC C215 8088 6.823 2.657 6.757 -0.5598 -0.3833 -0.2826 125DOPC H15R 8089 6.787 2.733 6.829 -1.3396 0.6397 -1.7148 125DOPC H15S 8090 6.738 2.634 6.690 -1.5657 -0.9922 1.1444 125DOPC C216 8091 6.948 2.703 6.686 -0.5569 -1.0372 -0.1251 125DOPC H16R 8092 6.994 2.608 6.650 -2.0556 -1.9006 0.1219 125DOPC H16S 8093 7.009 2.761 6.759 -3.4444 0.5738 1.1865 125DOPC C217 8094 6.912 2.784 6.559 0.3278 0.8926 -0.2749 125DOPC H17R 8095 6.881 2.888 6.580 0.1157 0.6646 0.5581 125DOPC H17S 8096 6.838 2.734 6.493 -0.3841 3.3464 -1.4458 125DOPC C218 8097 7.029 2.813 6.459 -0.0493 -0.3736 -0.2696 125DOPC H18R 8098 7.006 2.899 6.392 -0.6976 -0.4494 -0.1529 125DOPC H18S 8099 7.047 2.724 6.395 -0.7001 -1.0073 0.4046 125DOPC H18T 8100 7.121 2.819 6.521 0.5840 -0.5636 -1.1762 125DOPC C33 8101 6.296 2.934 7.961 -0.2927 0.5939 0.0221 125DOPC H3X 8102 6.369 2.994 8.019 1.5697 0.9192 -2.4853 125DOPC H3Y 8103 6.208 2.937 8.028 1.0990 3.7001 1.9295 125DOPC C34 8104 6.280 2.995 7.825 -0.1963 -0.9786 0.6511 125DOPC H4X 8105 6.208 2.945 7.757 -0.4397 2.2495 -1.6709 125DOPC H4Y 8106 6.371 2.989 7.762 -0.6367 -0.3907 -0.0568 125DOPC C35 8107 6.226 3.135 7.832 0.2307 1.2444 0.5377 125DOPC H5X 8108 6.301 3.198 7.883 1.5543 -0.0104 0.2080 125DOPC H5Y 8109 6.133 3.136 7.893 0.4613 -0.5855 0.9689 125DOPC C36 8110 6.208 3.201 7.693 0.1337 -0.0412 -0.1969 125DOPC H6X 8111 6.149 3.293 7.712 2.5156 1.7406 -0.9474 125DOPC H6Y 8112 6.303 3.239 7.650 -1.0713 -0.3953 -3.4092 125DOPC C37 8113 6.142 3.127 7.577 0.2340 -0.3537 -0.2026 125DOPC H7X 8114 6.207 3.045 7.540 -1.1095 -0.9226 -1.4262 125DOPC H7Y 8115 6.047 3.084 7.617 1.0164 -1.0096 1.0035 125DOPC C38 8116 6.094 3.222 7.463 0.4877 0.0686 -0.6100 125DOPC H8X 8117 6.055 3.317 7.508 0.4414 -1.0519 1.8822 125DOPC H8Y 8118 6.007 3.184 7.405 -1.1455 2.4344 0.0970 125DOPC C39 8119 6.206 3.265 7.374 0.3833 0.1147 0.6930 125DOPC H9X 8120 6.242 3.367 7.393 0.5086 0.0114 1.0254 125DOPC C310 8121 6.273 3.185 7.286 -0.3219 -0.0506 0.2996 125DOPC H10X 8122 6.369 3.230 7.255 -0.5482 1.2383 1.4010 125DOPC C311 8123 6.252 3.034 7.260 -0.0987 -0.1184 0.1367 125DOPC H11X 8124 6.141 3.020 7.260 -0.0531 -1.2531 3.1755 125DOPC H11Y 8125 6.286 2.968 7.342 2.7081 1.6024 0.5028 125DOPC C312 8126 6.305 2.972 7.128 -0.2761 0.2253 0.7595 125DOPC H12X 8127 6.280 3.045 7.047 0.6071 -2.0751 -1.7539 125DOPC H12Y 8128 6.244 2.883 7.101 -0.6168 0.1731 1.6698 125DOPC C313 8129 6.458 2.966 7.134 0.4905 0.5158 -0.1240 125DOPC H13X 8130 6.496 3.070 7.147 -0.9687 1.0861 -0.1872 125DOPC H13Y 8131 6.488 2.903 7.220 -0.5325 0.2607 0.0630 125DOPC C314 8132 6.521 2.909 7.009 0.1472 1.4597 -0.0541 125DOPC H14X 8133 6.629 2.889 7.030 -0.2358 1.2453 1.9709 125DOPC H14Y 8134 6.476 2.812 6.981 0.6409 0.6291 1.8284 125DOPC C315 8135 6.500 2.989 6.880 0.1672 0.0115 -0.1388 125DOPC H15X 8136 6.517 3.095 6.907 0.5207 0.0402 -0.4662 125DOPC H15Y 8137 6.400 2.962 6.840 1.9586 -0.8996 -4.5855 125DOPC C316 8138 6.599 2.957 6.770 -0.7115 -0.3639 -0.3991 125DOPC H16X 8139 6.701 2.988 6.801 -0.2876 -1.9546 -0.1419 125DOPC H16Y 8140 6.592 2.846 6.761 1.4714 -0.6541 0.8114 125DOPC C317 8141 6.559 3.039 6.644 0.6387 0.0734 -0.0392 125DOPC H17X 8142 6.631 3.009 6.565 1.6153 -0.1785 0.9250 125DOPC H17Y 8143 6.455 3.026 6.609 1.5351 0.1839 -2.9419 125DOPC C318 8144 6.595 3.189 6.660 0.2352 -0.1664 0.0560 125DOPC H18X 8145 6.698 3.206 6.696 0.9050 -1.3768 -1.1927 125DOPC H18Y 8146 6.585 3.243 6.563 -0.3440 0.1598 0.2913 125DOPC H18Z 8147 6.522 3.231 6.732 0.1811 -1.4806 0.7990 126DOPC N 8148 1.451 2.307 8.672 0.7075 0.7701 -0.3214 126DOPC C12 8149 1.476 2.164 8.629 -0.5370 -0.2104 -0.2289 126DOPC H12A 8150 1.379 2.115 8.626 1.2278 -4.0114 -1.1981 126DOPC H12B 8151 1.532 2.112 8.706 -1.3568 1.0264 1.2551 126DOPC C13 8152 1.350 2.370 8.587 -0.0911 -0.0182 -0.5612 126DOPC H13A 8153 1.341 2.474 8.613 0.6288 -0.3731 1.2944 126DOPC H13B 8154 1.359 2.349 8.482 1.4390 -3.0292 0.0517 126DOPC H13C 8155 1.251 2.332 8.610 0.1287 0.5357 1.5471 126DOPC C14 8156 1.581 2.381 8.651 -0.1934 0.0412 0.4777 126DOPC H14A 8157 1.618 2.348 8.556 -0.9787 1.7468 -0.4647 126DOPC H14B 8158 1.571 2.489 8.660 -2.0788 -0.1216 0.6715 126DOPC H14C 8159 1.652 2.345 8.724 -0.6088 0.4847 1.1166 126DOPC C15 8160 1.410 2.312 8.812 0.5884 -0.1886 0.6002 126DOPC H15A 8161 1.483 2.282 8.884 0.7408 -1.0669 0.0954 126DOPC H15B 8162 1.320 2.257 8.834 -2.8406 4.1698 -0.9474 126DOPC H15C 8163 1.375 2.412 8.834 -0.4810 -0.2379 -0.6954 126DOPC C11 8164 1.536 2.132 8.485 0.1498 -0.2016 0.6743 126DOPC H11A 8165 1.530 2.021 8.475 0.1291 -0.2156 0.8261 126DOPC H11B 8166 1.485 2.184 8.402 1.9621 1.2019 0.3809 126DOPC P 8167 1.789 2.113 8.564 0.0756 -0.4102 0.2193 126DOPC O13 8168 1.744 2.049 8.689 0.0411 0.1224 0.7847 126DOPC O14 8169 1.884 2.229 8.567 -0.6232 0.7545 -0.4471 126DOPC O12 8170 1.671 2.166 8.474 0.1778 -0.9160 -0.3522 126DOPC O11 8171 1.851 2.003 8.468 -0.1435 0.0328 -0.7569 126DOPC C1 8172 1.943 2.037 8.357 0.5759 0.1336 -0.3069 126DOPC HA 8173 2.025 1.963 8.344 -0.6977 -1.4447 0.2841 126DOPC HB 8174 1.987 2.138 8.361 -0.9485 0.8228 -0.0925 126DOPC C2 8175 1.858 2.057 8.224 0.3272 0.3036 0.4633 126DOPC HS 8176 1.780 2.132 8.247 -0.5445 -0.1821 -0.7589 126DOPC O21 8177 1.791 1.930 8.195 0.7459 -0.2929 -0.0354 126DOPC C21 8178 1.676 1.940 8.128 -0.5894 -0.3380 -0.3360 126DOPC O22 8179 1.628 2.047 8.090 -0.1514 -0.1343 -0.1265 126DOPC C22 8180 1.614 1.809 8.099 -0.4558 0.2152 0.6936 126DOPC H2R 8181 1.509 1.824 8.067 -0.6442 -0.9067 0.7396 126DOPC H2S 8182 1.613 1.749 8.192 -1.3463 -2.8423 -1.1326 126DOPC C3 8183 1.940 2.124 8.108 -0.9193 -0.4569 0.0921 126DOPC HX 8184 2.042 2.080 8.117 -2.4813 -4.1904 2.1418 126DOPC HY 8185 1.953 2.232 8.132 3.7635 -0.7092 -0.2866 126DOPC O31 8186 1.882 2.096 7.977 -0.5167 0.1308 0.2024 126DOPC C31 8187 1.850 2.195 7.893 -0.1568 -0.5456 0.6099 126DOPC O32 8188 1.851 2.315 7.925 0.2154 0.1577 0.1331 126DOPC C32 8189 1.813 2.141 7.756 0.0460 -0.0119 -0.3888 126DOPC H2X 8190 1.909 2.104 7.713 -0.4661 -0.7370 -0.9173 126DOPC H2Y 8191 1.749 2.054 7.781 -0.4998 -0.1894 -2.2396 126DOPC C23 8192 1.707 1.716 8.010 -0.6666 -0.2356 -0.2669 126DOPC H3R 8193 1.663 1.615 7.996 0.9701 -0.7740 -1.8900 126DOPC H3S 8194 1.803 1.699 8.064 -0.0097 -1.7564 -1.8189 126DOPC C24 8195 1.720 1.769 7.868 -0.1104 -0.1792 -0.7905 126DOPC H4R 8196 1.787 1.696 7.818 -0.0173 -0.4646 -0.2559 126DOPC H4S 8197 1.774 1.866 7.864 1.2597 -0.9056 -0.5061 126DOPC C25 8198 1.584 1.768 7.800 -0.3851 -0.0975 0.1282 126DOPC H5R 8199 1.545 1.870 7.821 -0.5084 0.1813 -1.3508 126DOPC H5S 8200 1.515 1.691 7.839 1.1927 -1.2649 0.6949 126DOPC C26 8201 1.585 1.742 7.647 0.0395 -1.0846 0.3751 126DOPC H6R 8202 1.482 1.719 7.611 -0.0765 -1.3468 0.8613 126DOPC H6S 8203 1.653 1.657 7.625 -0.6141 -1.1021 -1.7467 126DOPC C27 8204 1.637 1.859 7.562 0.2328 -0.6855 -0.8709 126DOPC H7R 8205 1.740 1.856 7.603 -0.0556 -0.7143 -0.1357 126DOPC H7S 8206 1.589 1.954 7.594 1.6022 -0.6055 1.1597 126DOPC C28 8207 1.642 1.852 7.411 -0.0772 0.1025 -0.3392 126DOPC H8R 8208 1.676 1.748 7.392 -2.1753 -1.3734 3.1940 126DOPC H8S 8209 1.707 1.926 7.358 0.9471 -1.3750 -1.2327 126DOPC C29 8210 1.503 1.858 7.355 -0.3195 0.1813 0.3191 126DOPC H9R 8211 1.422 1.840 7.427 0.5303 0.6469 1.4193 126DOPC C210 8212 1.464 1.892 7.229 0.7168 -0.0746 -0.3231 126DOPC H10R 8213 1.356 1.896 7.208 0.2043 0.5641 2.0405 126DOPC C211 8214 1.551 1.938 7.113 -0.7678 -0.3096 -0.2658 126DOPC H11R 8215 1.606 2.031 7.139 -1.8088 0.1794 0.2672 126DOPC H11S 8216 1.474 1.972 7.041 -1.3242 2.3196 1.4045 126DOPC C212 8217 1.639 1.824 7.060 0.0521 0.1306 -0.0305 126DOPC H12R 8218 1.657 1.756 7.146 0.5129 1.1333 0.6772 126DOPC H12S 8219 1.734 1.873 7.028 0.2637 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1.795 2.242 6.427 0.2237 0.1562 -0.0877 126DOPC H14Y 8272 1.822 2.392 6.534 1.5505 1.4359 -0.5579 126DOPC C315 8273 1.941 2.376 6.346 -0.1829 -0.3239 0.2138 126DOPC H15X 8274 1.960 2.289 6.280 -1.2265 -0.8377 0.5690 126DOPC H15Y 8275 2.045 2.408 6.372 0.1699 -1.1543 -0.1396 126DOPC C316 8276 1.872 2.499 6.289 0.0672 -0.4204 -0.1084 126DOPC H16X 8277 1.775 2.474 6.241 -1.1214 1.4740 1.1893 126DOPC H16Y 8278 1.844 2.572 6.368 2.6660 0.5775 -0.0158 126DOPC C317 8279 1.952 2.557 6.168 0.7944 0.3329 -0.2665 126DOPC H17X 8280 1.928 2.664 6.150 1.3291 0.4934 -0.0563 126DOPC H17Y 8281 2.061 2.565 6.190 0.2019 2.3576 2.6589 126DOPC C318 8282 1.925 2.471 6.040 0.2549 -0.0008 -0.0808 126DOPC H18X 8283 1.977 2.515 5.953 -0.1569 -0.8169 -0.7568 126DOPC H18Y 8284 1.967 2.369 6.050 -0.3065 -0.3021 -0.7409 126DOPC H18Z 8285 1.817 2.465 6.014 -0.0294 1.9500 0.5032 127DOPC N 8286 5.199 3.852 8.840 -0.3755 -0.6251 0.0526 127DOPC C12 8287 5.271 3.924 8.718 0.1235 0.5325 -0.2879 127DOPC H12A 8288 5.210 4.003 8.677 0.9951 1.5528 0.3316 127DOPC H12B 8289 5.280 3.857 8.633 -0.3777 1.9872 -1.5368 127DOPC C13 8290 5.054 3.862 8.800 -0.1630 0.8434 -0.0594 127DOPC H13A 8291 5.033 3.960 8.760 1.1372 0.5556 -1.5409 127DOPC H13B 8292 5.028 3.789 8.725 -1.1283 0.7330 0.3642 127DOPC H13C 8293 4.995 3.835 8.886 0.1862 -1.7574 -0.5651 127DOPC C14 8294 5.225 3.925 8.965 0.1974 0.0725 0.1702 127DOPC H14A 8295 5.154 3.894 9.040 -0.0412 -0.1968 -0.1631 127DOPC H14B 8296 5.320 3.897 9.007 0.1113 1.0389 1.0218 127DOPC H14C 8297 5.210 4.032 8.961 0.4279 0.1079 0.2789 127DOPC C15 8298 5.235 3.705 8.852 0.9816 -0.4711 -0.3483 127DOPC H15A 8299 5.188 3.648 8.774 2.2872 0.6372 -2.0300 127DOPC H15B 8300 5.198 3.667 8.945 0.5679 -0.7696 -0.6328 127DOPC H15C 8301 5.342 3.687 8.848 1.1640 0.0548 1.2872 127DOPC C11 8302 5.413 3.993 8.735 -0.5611 1.0726 0.2895 127DOPC H11A 8303 5.461 4.022 8.640 -0.8276 1.9136 0.4000 127DOPC H11B 8304 5.389 4.086 8.792 0.0874 1.1831 0.3908 127DOPC P 8305 5.578 3.784 8.745 -0.3038 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5.570 3.449 8.359 -0.4077 0.1366 0.1875 127DOPC O31 8324 5.559 3.552 8.172 0.0271 -0.1708 -0.1814 127DOPC C31 8325 5.684 3.513 8.146 -0.5975 0.7322 0.1349 127DOPC O32 8326 5.755 3.459 8.231 0.1350 -0.0293 -0.3562 127DOPC C32 8327 5.716 3.529 8.002 0.1195 0.3381 -0.1671 127DOPC H2X 8328 5.629 3.503 7.939 3.0331 -0.5126 -4.2546 127DOPC H2Y 8329 5.731 3.637 7.980 -0.4293 1.0824 2.6517 127DOPC C23 8330 5.255 3.910 8.125 0.3478 0.3220 0.0389 127DOPC H3R 8331 5.163 3.969 8.103 0.5527 1.0828 1.1011 127DOPC H3S 8332 5.230 3.806 8.095 2.5485 -0.1703 -0.2844 127DOPC C24 8333 5.358 3.961 8.026 0.5668 0.8568 0.2222 127DOPC H4R 8334 5.449 3.898 8.018 0.6864 1.1036 -0.3472 127DOPC H4S 8335 5.381 4.069 8.034 -2.3130 1.8667 -2.9489 127DOPC C25 8336 5.290 3.945 7.888 0.1157 -0.4477 -0.1298 127DOPC H5R 8337 5.215 4.024 7.865 -1.5068 -0.9784 2.8506 127DOPC H5S 8338 5.223 3.857 7.874 -0.0919 -0.1972 -0.7667 127DOPC C26 8339 5.395 3.935 7.774 0.0032 -0.3333 0.1908 127DOPC H6R 8340 5.441 3.834 7.772 -0.7408 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1.9198 127DOPC C213 8358 4.932 4.305 7.258 0.4140 0.5280 -0.0640 127DOPC H13R 8359 4.898 4.200 7.245 1.1024 0.3485 -0.4722 127DOPC H13S 8360 5.015 4.320 7.185 0.6105 0.9511 0.2410 127DOPC C214 8361 4.822 4.397 7.204 -0.3737 -0.3101 0.0629 127DOPC H14R 8362 4.863 4.497 7.230 -1.8088 0.6604 -1.2218 127DOPC H14S 8363 4.731 4.386 7.267 -0.6277 -0.8123 -0.3862 127DOPC C215 8364 4.798 4.400 7.052 -0.7101 -0.2423 -0.7358 127DOPC H15R 8365 4.883 4.447 6.998 0.0089 1.4513 1.7125 127DOPC H15S 8366 4.710 4.468 7.050 -1.4102 -0.9034 2.4561 127DOPC C216 8367 4.780 4.255 7.003 -0.4331 0.2536 0.2298 127DOPC H16R 8368 4.694 4.206 7.053 -1.1332 1.1970 -0.0418 127DOPC H16S 8369 4.871 4.197 7.032 0.0204 1.7444 2.0320 127DOPC C217 8370 4.783 4.253 6.851 -0.5221 0.4820 0.1273 127DOPC H17R 8371 4.733 4.156 6.827 0.7141 -0.3710 0.8417 127DOPC H17S 8372 4.881 4.234 6.802 -2.0221 0.6472 -3.2171 127DOPC C218 8373 4.701 4.361 6.785 0.3099 0.2518 0.4878 127DOPC H18R 8374 4.602 4.363 6.835 -0.4407 2.1806 -0.9532 127DOPC H18S 8375 4.671 4.318 6.687 -0.8143 -1.4097 1.5123 127DOPC H18T 8376 4.747 4.462 6.789 -3.2354 2.0167 1.6875 127DOPC C33 8377 5.841 3.459 7.950 0.2182 -0.2178 0.7199 127DOPC H3X 8378 5.855 3.359 7.996 1.4051 0.7194 2.4903 127DOPC H3Y 8379 5.927 3.514 7.993 -0.3757 -0.3243 2.0717 127DOPC C34 8380 5.851 3.475 7.801 0.1758 -0.2964 0.6743 127DOPC H4X 8381 5.958 3.462 7.774 0.0739 -0.2715 0.2473 127DOPC H4Y 8382 5.833 3.583 7.782 2.4446 -0.2151 -1.6273 127DOPC C35 8383 5.755 3.380 7.723 -0.6152 0.1815 -0.7445 127DOPC H5X 8384 5.657 3.396 7.774 -0.4624 -2.1174 0.3827 127DOPC H5Y 8385 5.788 3.276 7.740 2.1189 1.1038 0.1175 127DOPC C36 8386 5.748 3.418 7.576 0.2037 -0.3145 0.8011 127DOPC H6X 8387 5.843 3.412 7.518 -0.5250 3.1605 -1.0153 127DOPC H6Y 8388 5.693 3.339 7.521 0.3839 1.4910 -2.1957 127DOPC C37 8389 5.672 3.549 7.557 0.0042 0.6149 -0.1163 127DOPC H7X 8390 5.571 3.559 7.604 0.5595 1.5844 0.9234 127DOPC H7Y 8391 5.739 3.627 7.599 -0.5499 0.6014 0.8163 127DOPC C38 8392 5.622 3.578 7.407 -0.4499 -0.4782 -0.1511 127DOPC H8X 8393 5.536 3.509 7.389 -0.8297 -0.0408 -0.0255 127DOPC H8Y 8394 5.699 3.542 7.335 -0.3774 -0.2627 -0.1821 127DOPC C39 8395 5.582 3.722 7.376 -0.0007 -0.2501 0.6862 127DOPC H9X 8396 5.522 3.769 7.455 1.7530 3.0547 0.2065 127DOPC C310 8397 5.606 3.786 7.260 -0.0805 0.1837 -0.0951 127DOPC H10X 8398 5.573 3.890 7.245 0.6553 0.1744 -2.0760 127DOPC C311 8399 5.666 3.735 7.141 -0.0625 1.5880 0.0089 127DOPC H11X 8400 5.589 3.669 7.095 1.9744 -1.7781 1.0592 127DOPC H11Y 8401 5.748 3.665 7.169 0.3022 1.1303 -2.0662 127DOPC C312 8402 5.724 3.822 7.035 0.8450 -0.0002 0.5481 127DOPC H12X 8403 5.817 3.870 7.071 2.5812 -1.6920 -1.4132 127DOPC H12Y 8404 5.645 3.891 6.998 -0.7706 -0.4097 2.9852 127DOPC C313 8405 5.776 3.745 6.912 0.1818 0.0291 0.3599 127DOPC H13X 8406 5.834 3.662 6.958 -2.4001 -0.1786 3.5935 127DOPC H13Y 8407 5.689 3.699 6.861 -0.0272 0.2315 0.5300 127DOPC C314 8408 5.855 3.833 6.821 -0.4429 0.1295 0.7372 127DOPC H14X 8409 5.806 3.932 6.817 0.2330 0.4398 -1.2695 127DOPC H14Y 8410 5.953 3.843 6.872 -0.5980 1.6304 0.7784 127DOPC C315 8411 5.871 3.774 6.683 -0.3637 0.6073 -0.0043 127DOPC H15X 8412 5.947 3.832 6.626 -0.0607 1.2493 1.0357 127DOPC H15Y 8413 5.781 3.772 6.618 -0.5902 -0.0848 0.3259 127DOPC C316 8414 5.929 3.632 6.692 0.2763 0.1392 0.1824 127DOPC H16X 8415 6.031 3.636 6.735 0.0063 -0.2111 0.8687 127DOPC H16Y 8416 5.863 3.562 6.747 -2.9887 1.4675 -1.7599 127DOPC C317 8417 5.965 3.569 6.553 -0.3620 0.3043 -0.5108 127DOPC H17X 8418 6.061 3.612 6.517 -0.5908 0.3925 -1.0329 127DOPC H17Y 8419 5.982 3.464 6.583 -1.7977 0.5670 1.3821 127DOPC C318 8420 5.861 3.579 6.447 0.1474 0.2445 0.9537 127DOPC H18X 8421 5.763 3.552 6.492 -0.3725 -0.5224 -0.5639 127DOPC H18Y 8422 5.840 3.679 6.405 -1.1048 -0.6734 -0.7599 127DOPC H18Z 8423 5.870 3.513 6.357 -0.6855 -0.4749 1.3878 128DOPC N 8424 7.336 3.372 8.804 0.1509 -1.2228 0.4573 128DOPC C12 8425 7.402 3.500 8.746 0.5916 0.1162 0.2750 128DOPC H12A 8426 7.328 3.540 8.678 1.9078 -0.3575 -1.5179 128DOPC H12B 8427 7.488 3.470 8.689 0.9832 -0.0742 0.9609 128DOPC C13 8428 7.303 3.278 8.689 0.3640 -0.1244 -0.6077 128DOPC H13A 8429 7.394 3.241 8.644 0.5468 0.8520 -1.0756 128DOPC H13B 8430 7.240 3.201 8.731 1.1254 0.4834 1.8198 128DOPC H13C 8431 7.244 3.338 8.621 0.9210 3.1697 1.5870 128DOPC C14 8432 7.208 3.403 8.869 0.6034 -0.3880 0.1974 128DOPC H14A 8433 7.145 3.317 8.885 -0.8231 0.8145 1.3795 128DOPC H14B 8434 7.226 3.446 8.966 -0.6956 -0.2228 0.3828 128DOPC H14C 8435 7.141 3.473 8.821 -0.1367 1.5937 3.7830 128DOPC C15 8436 7.413 3.292 8.901 0.6961 -0.2826 -0.3819 128DOPC H15A 8437 7.515 3.277 8.869 0.1276 -2.0744 -1.5054 128DOPC H15B 8438 7.374 3.192 8.909 -2.2546 0.5015 -3.1235 128DOPC H15C 8439 7.420 3.331 9.002 -3.2297 1.0006 -0.4400 128DOPC C11 8440 7.453 3.608 8.851 -0.1173 0.1799 -0.4695 128DOPC H11A 8441 7.517 3.545 8.917 -2.1949 -0.4985 0.9733 128DOPC H11B 8442 7.504 3.693 8.799 0.4433 -0.5914 -1.2090 128DOPC P 8443 7.253 3.757 8.863 -0.1397 -0.6663 -0.3020 128DOPC O13 8444 7.330 3.887 8.854 -0.5389 0.5194 0.0285 128DOPC O14 8445 7.128 3.755 8.944 -0.1592 0.1715 -0.2951 128DOPC O12 8446 7.348 3.656 8.925 -0.7326 -0.1724 -0.4860 128DOPC O11 8447 7.214 3.707 8.725 -0.2818 0.2983 0.4742 128DOPC C1 8448 7.140 3.793 8.638 0.4099 -0.3577 -0.5824 128DOPC HA 8449 7.198 3.881 8.602 -0.0787 -0.5250 -1.8188 128DOPC HB 8450 7.046 3.835 8.680 0.4531 1.3436 -2.0489 128DOPC C2 8451 7.107 3.730 8.505 -0.4503 -0.2784 -0.1248 128DOPC HS 8452 7.062 3.634 8.538 -1.2424 0.9535 2.6519 128DOPC O21 8453 7.230 3.709 8.434 -0.4935 0.9030 0.2627 128DOPC C21 8454 7.233 3.612 8.340 0.8684 -0.3328 -0.4158 128DOPC O22 8455 7.144 3.530 8.316 0.0971 -0.5489 -0.4250 128DOPC C22 8456 7.354 3.621 8.256 -0.1790 -0.5561 -0.2126 128DOPC H2R 8457 7.370 3.518 8.216 1.3956 -1.0292 1.5313 128DOPC H2S 8458 7.443 3.632 8.320 -0.3732 -0.6200 0.0734 128DOPC C3 8459 7.000 3.816 8.432 0.2450 0.0930 -0.0503 128DOPC HX 8460 7.037 3.911 8.389 1.1926 -1.3178 -2.5849 128DOPC HY 8461 6.925 3.844 8.509 0.2344 0.3107 -0.1386 128DOPC O31 8462 6.951 3.742 8.322 -0.0395 0.2141 0.3190 128DOPC C31 8463 6.866 3.641 8.354 -0.3226 -0.4283 -0.1981 128DOPC O32 8464 6.826 3.609 8.466 -0.4879 0.1372 -0.0658 128DOPC C32 8465 6.831 3.571 8.223 -0.5882 0.1577 -0.2862 128DOPC H2X 8466 6.921 3.579 8.158 -0.7780 2.0066 -0.3679 128DOPC H2Y 8467 6.813 3.463 8.242 -1.4340 0.6518 2.0554 128DOPC C23 8468 7.332 3.732 8.147 0.5145 -1.1564 0.2158 128DOPC H3R 8469 7.367 3.829 8.189 -1.8634 -0.2229 0.2466 128DOPC H3S 8470 7.227 3.763 8.128 1.1730 0.2617 -1.4032 128DOPC C24 8471 7.407 3.716 8.008 0.8767 -0.1050 0.1613 128DOPC H4R 8472 7.370 3.621 7.964 0.3766 0.5026 -0.7643 128DOPC H4S 8473 7.513 3.711 8.040 1.3865 -0.6109 -1.5147 128DOPC C25 8474 7.387 3.846 7.929 0.0635 -0.4259 0.1249 128DOPC H5R 8475 7.439 3.924 7.987 -1.3137 0.2870 0.4525 128DOPC H5S 8476 7.281 3.878 7.918 0.3411 0.6697 0.5719 128DOPC C26 8477 7.445 3.844 7.787 0.0974 0.6694 -0.1345 128DOPC H6R 8478 7.406 3.760 7.726 -0.2518 1.0675 -0.4633 128DOPC H6S 8479 7.556 3.845 7.794 0.3510 1.7207 -2.9757 128DOPC C27 8480 7.408 3.969 7.704 -0.0507 -0.2271 -0.5618 128DOPC H7R 8481 7.436 4.063 7.755 0.0941 -0.4376 -0.2483 128DOPC H7S 8482 7.299 3.946 7.702 -0.5819 2.1233 -1.1651 128DOPC C28 8483 7.467 3.965 7.568 -0.5250 -0.2252 0.2480 128DOPC H8R 8484 7.410 3.884 7.520 -0.9479 0.9084 -1.2347 128DOPC H8S 8485 7.577 3.947 7.571 -0.7222 -1.8183 -1.2221 128DOPC C29 8486 7.444 4.095 7.496 0.2444 -0.5717 0.2269 128DOPC H9R 8487 7.512 4.172 7.536 -0.0945 0.6705 -1.4700 128DOPC C210 8488 7.354 4.135 7.401 -0.2256 0.2446 -0.3143 128DOPC H10R 8489 7.363 4.233 7.352 0.3060 0.1617 -0.3888 128DOPC C211 8490 7.261 4.047 7.323 -0.3713 0.0590 -0.1382 128DOPC H11R 8491 7.161 4.096 7.325 0.9214 2.9258 2.0345 128DOPC H11S 8492 7.252 3.944 7.363 -3.7677 0.1367 -0.4199 128DOPC C212 8493 7.321 4.046 7.183 -0.0130 -0.1937 -0.2105 128DOPC H12R 8494 7.255 3.971 7.134 0.5606 -1.2713 0.6340 128DOPC H12S 8495 7.426 4.010 7.180 0.4059 1.0308 -1.2000 128DOPC C213 8496 7.290 4.177 7.102 0.1414 0.1858 -0.8348 128DOPC H13R 8497 7.356 4.255 7.145 0.0028 -0.4741 0.6211 128DOPC H13S 8498 7.182 4.198 7.119 0.6372 3.2422 -0.9890 128DOPC C214 8499 7.328 4.152 6.953 -0.4101 -0.1791 -0.0118 128DOPC H14R 8500 7.284 4.060 6.910 -1.2183 0.1712 0.0407 128DOPC H14S 8501 7.438 4.149 6.938 -0.7386 -2.1369 -2.7434 128DOPC C215 8502 7.279 4.263 6.856 0.6286 -0.0403 -0.1484 128DOPC H15R 8503 7.331 4.356 6.887 0.1071 0.2555 -0.1567 128DOPC H15S 8504 7.169 4.275 6.867 0.6245 0.2427 -0.4757 128DOPC C216 8505 7.328 4.236 6.716 0.3866 0.1806 -0.4080 128DOPC H16R 8506 7.300 4.130 6.698 2.2169 -0.4311 0.1858 128DOPC H16S 8507 7.439 4.229 6.710 0.5171 1.1012 0.5862 128DOPC C217 8508 7.266 4.329 6.604 -0.4268 -0.0828 0.4705 128DOPC H17R 8509 7.323 4.424 6.605 0.0980 -0.2930 -2.1167 128DOPC H17S 8510 7.157 4.340 6.616 -0.1899 2.1971 0.9286 128DOPC C218 8511 7.296 4.281 6.467 -0.0588 -0.8303 -0.2115 128DOPC H18R 8512 7.227 4.198 6.445 -1.5940 0.5043 -0.6104 128DOPC H18S 8513 7.402 4.247 6.458 1.4717 2.3708 2.9429 128DOPC H18T 8514 7.276 4.366 6.398 1.2053 0.2980 0.7384 128DOPC C33 8515 6.711 3.626 8.147 -0.6835 0.7524 0.3556 128DOPC H3X 8516 6.611 3.601 8.190 -0.0903 0.2146 1.4710 128DOPC H3Y 8517 6.715 3.565 8.054 0.1905 -1.4406 1.7520 128DOPC C34 8518 6.709 3.773 8.105 -0.1831 0.4573 0.1124 128DOPC H4X 8519 6.812 3.812 8.117 -0.4460 1.0197 0.6223 128DOPC H4Y 8520 6.642 3.819 8.181 -1.6288 -0.3561 -0.6122 128DOPC C35 8521 6.661 3.806 7.966 -0.0667 0.1486 -0.3003 128DOPC H5X 8522 6.550 3.801 7.961 -0.0110 -4.4829 -0.7335 128DOPC H5Y 8523 6.687 3.721 7.900 -1.3158 1.5539 -2.7291 128DOPC C36 8524 6.719 3.937 7.913 -0.0052 0.0776 0.1517 128DOPC H6X 8525 6.651 3.972 7.833 -1.2694 -0.8001 0.8071 128DOPC H6Y 8526 6.716 4.019 7.988 0.3656 -0.4364 0.7433 128DOPC C37 8527 6.848 3.918 7.836 -0.7045 0.0994 0.1800 128DOPC H7X 8528 6.828 3.839 7.761 -0.0412 -2.3358 2.3950 128DOPC H7Y 8529 6.874 4.013 7.785 -1.3614 0.7657 1.0439 128DOPC C38 8530 6.976 3.874 7.909 -0.0146 -0.6967 0.2003 128DOPC H8X 8531 7.060 3.880 7.836 -1.2992 -0.0845 -1.2791 128DOPC H8Y 8532 6.954 3.773 7.950 0.1271 -0.8742 -0.1513 128DOPC C39 8533 7.015 3.969 8.022 0.2381 -1.1843 -0.8920 128DOPC H9X 8534 6.974 3.948 8.122 -0.1103 -0.7048 -0.9272 128DOPC C310 8535 7.094 4.086 8.017 0.6709 -0.8412 -0.5747 128DOPC H10X 8536 7.099 4.160 8.098 0.3331 -1.5281 0.0909 128DOPC C311 8537 7.147 4.150 7.893 -0.6323 0.3997 0.1251 128DOPC H11X 8538 7.125 4.089 7.803 -1.4757 0.1993 0.4658 128DOPC H11Y 8539 7.256 4.148 7.915 -0.7219 -0.1046 0.5504 128DOPC C312 8540 7.099 4.298 7.873 -0.7553 0.3118 -0.3559 128DOPC H12X 8541 7.071 4.362 7.959 0.8385 0.4027 0.1390 128DOPC H12Y 8542 7.002 4.288 7.820 -1.1041 -1.3362 0.5244 128DOPC C313 8543 7.199 4.388 7.784 -0.6519 -0.5681 0.0991 128DOPC H13X 8544 7.151 4.489 7.793 -1.6834 -1.0665 0.3884 128DOPC H13Y 8545 7.300 4.403 7.827 -0.5900 -2.4298 0.6675 128DOPC C314 8546 7.213 4.345 7.636 -0.6637 -0.2788 0.1912 128DOPC H14X 8547 7.281 4.412 7.579 -2.1483 1.4578 0.3598 128DOPC H14Y 8548 7.265 4.248 7.647 0.5561 0.4762 1.3481 128DOPC C315 8549 7.080 4.331 7.561 -0.3472 -0.5859 -0.1742 128DOPC H15X 8550 7.001 4.393 7.609 0.1212 -0.9447 1.0962 128DOPC H15Y 8551 7.057 4.223 7.567 -0.6729 -0.4895 0.3442 128DOPC C316 8552 7.087 4.382 7.422 0.3292 0.3066 0.2255 128DOPC H16X 8553 7.136 4.481 7.417 1.1524 -0.0941 0.1766 128DOPC H16Y 8554 7.144 4.312 7.357 -0.1935 1.5625 -1.6731 128DOPC C317 8555 6.955 4.384 7.353 -0.1082 0.9412 -0.9494 128DOPC H17X 8556 6.965 4.369 7.244 -1.9328 1.2346 -1.1912 128DOPC H17Y 8557 6.901 4.293 7.387 -0.3382 1.7987 1.1314 128DOPC C318 8558 6.868 4.506 7.370 0.0065 -0.2609 0.1352 128DOPC H18X 8559 6.759 4.495 7.350 0.0768 2.6045 -2.5554 128DOPC H18Y 8560 6.878 4.530 7.478 -3.6067 1.1305 0.2730 128DOPC H18Z 8561 6.902 4.590 7.306 -1.0365 0.7140 0.8227 129DOPC N 8562 3.815 3.323 8.312 -0.3837 -0.7674 -0.2965 129DOPC C12 8563 3.801 3.245 8.175 1.3434 0.0551 -0.2694 129DOPC H12A 8564 3.798 3.142 8.205 4.2325 0.1415 0.6302 129DOPC H12B 8565 3.893 3.260 8.119 -0.2740 3.6020 -2.2843 129DOPC C13 8566 3.788 3.469 8.288 -0.0862 0.0910 -0.0503 129DOPC H13A 8567 3.805 3.534 8.373 -0.2653 1.0102 -0.7061 129DOPC H13B 8568 3.852 3.503 8.209 1.8697 3.1951 2.5870 129DOPC H13C 8569 3.685 3.476 8.257 0.8640 2.0207 -3.2910 129DOPC C14 8570 3.953 3.317 8.370 0.0505 0.4787 -0.5498 129DOPC H14A 8571 3.951 3.377 8.459 -1.8646 0.5603 -0.5962 129DOPC H14B 8572 3.975 3.217 8.405 -0.6540 0.6321 0.3580 129DOPC H14C 8573 4.033 3.346 8.304 3.7451 -2.0316 2.3713 129DOPC C15 8574 3.706 3.277 8.408 0.3707 0.3816 0.0968 129DOPC H15A 8575 3.705 3.327 8.504 0.2294 -1.1111 0.9042 129DOPC H15B 8576 3.722 3.172 8.431 -0.9225 0.2020 0.2543 129DOPC H15C 8577 3.609 3.293 8.362 0.6231 2.2730 0.1622 129DOPC C11 8578 3.663 3.281 8.103 0.1650 0.1062 -0.3313 129DOPC H11A 8579 3.650 3.391 8.103 2.2176 0.5839 4.0639 129DOPC H11B 8580 3.676 3.248 7.998 0.3874 -0.8080 -0.0284 129DOPC P 8581 3.425 3.282 8.188 -0.0239 0.1945 -0.0893 129DOPC O13 8582 3.441 3.414 8.248 0.0113 0.0339 -0.0118 129DOPC O14 8583 3.326 3.194 8.255 -0.3042 0.2576 0.5218 129DOPC O12 8584 3.561 3.211 8.172 -0.2736 0.3888 -0.4503 129DOPC O11 8585 3.377 3.311 8.046 -0.2579 0.6479 0.0449 129DOPC C1 8586 3.336 3.197 7.970 -0.1131 0.1236 0.6207 129DOPC HA 8587 3.261 3.135 8.022 -1.4709 1.9847 0.9899 129DOPC HB 8588 3.423 3.133 7.942 -0.9695 0.5476 -3.6752 129DOPC C2 8589 3.273 3.242 7.837 0.7351 -0.1402 0.2808 129DOPC HS 8590 3.344 3.288 7.765 -0.5559 1.3212 -0.1002 129DOPC O21 8591 3.161 3.323 7.861 0.2990 0.2828 0.0839 129DOPC C21 8592 3.180 3.453 7.849 -0.2772 -0.2871 -0.6609 129DOPC O22 8593 3.282 3.510 7.812 -0.1607 0.2387 -0.1356 129DOPC C22 8594 3.049 3.534 7.875 0.0710 0.2592 -0.1760 129DOPC H2R 8595 3.030 3.543 7.984 0.2841 1.6548 -0.2273 129DOPC H2S 8596 2.970 3.469 7.830 0.4582 -0.8864 0.7560 129DOPC C3 8597 3.217 3.120 7.757 -0.7928 -0.0076 0.4798 129DOPC HX 8598 3.132 3.080 7.816 -0.9687 -0.8779 -0.3274 129DOPC HY 8599 3.297 3.042 7.759 -0.9346 -0.1582 0.3687 129DOPC O31 8600 3.167 3.154 7.625 0.1994 -0.6539 -0.0967 129DOPC C31 8601 3.249 3.118 7.530 -0.3745 0.1407 -0.5278 129DOPC O32 8602 3.365 3.090 7.546 0.1458 -0.1323 0.3657 129DOPC C32 8603 3.174 3.109 7.395 0.3280 0.3088 -0.5008 129DOPC H2X 8604 3.128 3.009 7.380 -1.7516 1.2652 -0.7892 129DOPC H2Y 8605 3.096 3.187 7.401 -1.1148 -1.1945 1.6733 129DOPC C23 8606 3.044 3.674 7.820 -0.3296 -0.0798 -0.1853 129DOPC H3R 8607 3.110 3.748 7.871 -0.6856 0.5893 -0.6772 129DOPC H3S 8608 2.943 3.711 7.848 -1.0770 0.5062 -3.2912 129DOPC C24 8609 3.053 3.683 7.669 0.3635 0.3457 -0.3888 129DOPC H4R 8610 2.986 3.606 7.626 0.7979 -0.4998 0.4144 129DOPC H4S 8611 3.157 3.662 7.634 0.8994 3.6265 -1.1707 129DOPC C25 8612 3.005 3.821 7.615 0.2050 -0.4294 0.1560 129DOPC H5R 8613 3.065 3.902 7.662 -0.1590 -1.2105 2.0572 129DOPC H5S 8614 2.903 3.843 7.652 -0.5013 0.0970 -1.9553 129DOPC C26 8615 3.017 3.823 7.463 0.2308 -0.4963 0.3486 129DOPC H6R 8616 2.959 3.741 7.415 -0.0290 -1.5959 2.4463 129DOPC H6S 8617 3.123 3.811 7.433 0.3311 -3.2365 1.5006 129DOPC C27 8618 2.960 3.955 7.405 -0.2325 -0.2423 -0.2528 129DOPC H7R 8619 3.015 4.036 7.458 2.2224 -0.6644 -1.9697 129DOPC H7S 8620 2.855 3.969 7.436 -0.4286 -0.4304 -0.8304 129DOPC C28 8621 2.983 3.976 7.255 0.5159 0.4282 -0.2760 129DOPC H8R 8622 3.093 3.972 7.238 0.5303 1.1021 -0.3818 129DOPC H8S 8623 2.947 4.081 7.245 0.7756 0.5364 -0.0645 129DOPC C29 8624 2.899 3.896 7.158 0.0811 0.6340 0.1117 129DOPC H9R 8625 2.791 3.915 7.167 0.2098 1.0288 0.9017 129DOPC C210 8626 2.951 3.822 7.057 0.1478 -0.2827 -0.2994 129DOPC H10R 8627 2.884 3.760 6.996 0.1511 0.7786 -1.4190 129DOPC C211 8628 3.098 3.794 7.020 0.4499 0.3967 -0.1356 129DOPC H11R 8629 3.167 3.851 7.086 -0.4293 -0.1181 1.2838 129DOPC H11S 8630 3.112 3.808 6.911 -1.6006 0.6990 -0.4135 129DOPC C212 8631 3.133 3.642 7.045 -0.3107 0.1705 0.9165 129DOPC H12R 8632 3.055 3.565 7.026 0.5285 -0.4727 -0.0782 129DOPC H12S 8633 3.167 3.647 7.150 -0.3354 0.0456 0.9304 129DOPC C213 8634 3.251 3.594 6.958 -0.0102 0.2288 0.1593 129DOPC H13R 8635 3.307 3.511 7.007 1.2068 1.7149 1.4052 129DOPC H13S 8636 3.335 3.668 6.955 1.5838 -1.4839 0.6145 129DOPC C214 8637 3.211 3.561 6.813 0.0034 -0.2524 0.2591 129DOPC H14R 8638 3.188 3.654 6.756 -1.6360 -0.9324 -0.2456 129DOPC H14S 8639 3.122 3.495 6.810 0.1775 -0.5428 1.1510 129DOPC C215 8640 3.326 3.489 6.746 -0.5783 0.2422 -0.2213 129DOPC H15R 8641 3.351 3.396 6.802 0.0397 1.6174 1.8949 129DOPC H15S 8642 3.414 3.557 6.747 1.5032 -2.2165 -1.9189 129DOPC C216 8643 3.284 3.452 6.607 0.1453 0.2814 0.5477 129DOPC H16R 8644 3.239 3.534 6.547 -0.4652 -0.4045 0.0541 129DOPC H16S 8645 3.211 3.368 6.612 -0.2550 0.3862 -2.1812 129DOPC C217 8646 3.398 3.395 6.522 -0.0325 -0.6522 -0.6285 129DOPC H17R 8647 3.463 3.483 6.500 3.6090 -2.8582 0.4451 129DOPC H17S 8648 3.368 3.365 6.419 0.2421 -1.0931 -0.5850 129DOPC C218 8649 3.484 3.293 6.590 -0.2144 -0.1726 0.5271 129DOPC H18R 8650 3.555 3.245 6.519 -1.0779 -2.2066 0.9694 129DOPC H18S 8651 3.418 3.209 6.621 0.8929 -1.1805 0.2303 129DOPC H18T 8652 3.541 3.340 6.672 0.4079 -1.0720 0.6240 129DOPC C33 8653 3.274 3.128 7.275 0.2810 -0.1891 -0.0979 129DOPC H3X 8654 3.353 3.050 7.273 0.1959 -0.3715 -3.8444 129DOPC H3Y 8655 3.327 3.226 7.286 -1.4634 1.0233 -1.7281 129DOPC C34 8656 3.212 3.109 7.139 0.8899 0.3842 -0.2120 129DOPC H4X 8657 3.128 3.182 7.135 0.4810 -0.0421 0.3993 129DOPC H4Y 8658 3.173 3.006 7.128 -0.1436 0.8635 -1.2280 129DOPC C35 8659 3.292 3.139 7.016 0.2115 0.2407 -0.3980 129DOPC H5X 8660 3.333 3.242 7.026 0.0473 0.3111 -0.4484 129DOPC H5Y 8661 3.228 3.150 6.926 -1.2469 0.7504 0.6590 129DOPC C36 8662 3.405 3.038 6.989 0.2929 -0.1121 0.2333 129DOPC H6X 8663 3.474 3.046 7.076 2.0894 -0.4918 -1.0940 129DOPC H6Y 8664 3.363 2.936 6.974 0.2294 0.3690 -3.8981 129DOPC C37 8665 3.492 3.088 6.869 -0.4373 0.7571 0.3659 129DOPC H7X 8666 3.436 3.083 6.773 0.0930 1.9501 -0.0233 129DOPC H7Y 8667 3.511 3.197 6.879 -2.3774 1.0752 0.9419 129DOPC C38 8668 3.626 3.005 6.864 0.9804 -0.6570 0.3315 129DOPC H8X 8669 3.674 3.032 6.960 1.2586 1.9957 -0.4893 129DOPC H8Y 8670 3.698 3.060 6.799 -0.9429 2.7238 0.8542 129DOPC C39 8671 3.603 2.861 6.837 0.1634 -0.2324 -0.0485 129DOPC H9X 8672 3.591 2.801 6.928 0.1688 0.9911 0.7854 129DOPC C310 8673 3.580 2.817 6.706 -0.5638 0.4582 -0.4438 129DOPC H10X 8674 3.552 2.711 6.695 -1.4514 0.6444 -0.0956 129DOPC C311 8675 3.561 2.909 6.587 0.4675 0.2726 0.2580 129DOPC H11X 8676 3.611 3.006 6.606 -1.1193 1.0781 0.4582 129DOPC H11Y 8677 3.451 2.920 6.580 0.4445 -0.6153 -1.7956 129DOPC C312 8678 3.609 2.845 6.453 0.2309 -0.2196 0.6580 129DOPC H12X 8679 3.584 2.737 6.460 1.5500 -0.5324 0.7846 129DOPC H12Y 8680 3.720 2.837 6.447 0.3800 1.8427 0.0876 129DOPC C313 8681 3.553 2.904 6.324 -0.3888 -0.1356 0.2946 129DOPC H13X 8682 3.442 2.900 6.330 -0.3903 -1.8151 -0.2527 129DOPC H13Y 8683 3.572 3.012 6.312 -1.4872 0.0102 -0.2787 129DOPC C314 8684 3.596 2.827 6.194 -0.2261 1.0312 -0.0500 129DOPC H14X 8685 3.706 2.839 6.184 0.0518 -0.9908 0.0774 129DOPC H14Y 8686 3.583 2.717 6.207 2.5894 0.7448 0.8081 129DOPC C315 8687 3.536 2.862 6.057 0.1444 0.1252 -0.5496 129DOPC H15X 8688 3.522 2.967 6.026 0.4282 -0.2671 -2.1357 129DOPC H15Y 8689 3.432 2.823 6.048 -0.0423 0.7854 -1.3996 129DOPC C316 8690 3.622 2.802 5.944 0.6939 0.3975 0.4068 129DOPC H16X 8691 3.725 2.842 5.947 0.9043 -0.1540 0.6781 129DOPC H16Y 8692 3.618 2.691 5.953 2.1376 0.2984 0.1227 129DOPC C317 8693 3.563 2.827 5.807 1.6046 0.3234 0.4227 129DOPC H17X 8694 3.460 2.787 5.801 1.8176 -0.0069 -1.7036 129DOPC H17Y 8695 3.543 2.933 5.780 -1.7913 -0.6226 -1.3247 129DOPC C318 8696 3.627 2.772 5.678 1.0240 -0.9743 -0.4034 129DOPC H18X 8697 3.736 2.793 5.678 1.4758 -2.7759 -2.9504 129DOPC H18Y 8698 3.606 2.663 5.672 -0.3897 -0.7737 0.3819 129DOPC H18Z 8699 3.583 2.831 5.594 1.1586 -0.8059 -0.3561 130DOPC N 8700 5.155 3.133 8.621 -0.0795 0.2614 -0.3928 130DOPC C12 8701 5.201 3.200 8.491 -0.1869 -0.4928 -0.0765 130DOPC H12A 8702 5.303 3.231 8.507 -0.3308 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130DOPC O13 8720 4.886 2.937 8.236 -0.3229 -0.5314 -0.0187 130DOPC O14 8721 5.139 2.872 8.246 -0.2967 -0.0305 0.0933 130DOPC O12 8722 5.053 3.081 8.342 -0.1600 0.1309 0.2364 130DOPC O11 8723 5.056 3.062 8.101 -0.5038 0.0144 -0.0864 130DOPC C1 8724 4.949 3.144 8.060 0.2612 0.4961 0.8437 130DOPC HA 8725 4.982 3.243 8.023 -3.0587 1.5878 0.4704 130DOPC HB 8726 4.864 3.169 8.126 -0.8385 -1.6672 0.3373 130DOPC C2 8727 4.890 3.075 7.931 0.0812 0.3472 0.2730 130DOPC HS 8728 4.829 2.987 7.960 0.4849 -1.1037 -2.9341 130DOPC O21 8729 5.001 3.039 7.849 0.3395 0.0476 0.3071 130DOPC C21 8730 5.035 2.908 7.830 0.0297 0.2931 -0.5643 130DOPC O22 8731 5.000 2.816 7.902 0.6553 -0.2205 0.4592 130DOPC C22 8732 5.122 2.900 7.713 -0.1312 -0.9563 0.0068 130DOPC H2R 8733 5.215 2.956 7.737 -0.1920 -1.3709 1.2698 130DOPC H2S 8734 5.077 2.953 7.626 1.6293 -0.2753 -0.5380 130DOPC C3 8735 4.793 3.165 7.861 -0.1668 -0.4434 0.0835 130DOPC HX 8736 4.839 3.265 7.844 -1.8857 0.3602 0.0158 130DOPC HY 8737 4.712 3.187 7.933 -1.0932 -0.0586 -1.0523 130DOPC O31 8738 4.750 3.119 7.728 -0.5319 0.1274 0.0216 130DOPC C31 8739 4.657 3.025 7.738 0.1647 -0.6047 0.4692 130DOPC O32 8740 4.627 2.966 7.836 -0.7636 0.3462 0.0695 130DOPC C32 8741 4.583 3.008 7.602 -1.3947 0.1194 -0.1725 130DOPC H2X 8742 4.473 3.006 7.614 -1.5487 2.9104 -0.5852 130DOPC H2Y 8743 4.609 3.084 7.525 -0.8894 -0.9275 -1.0750 130DOPC C23 8744 5.163 2.761 7.669 -0.2533 0.3795 0.0521 130DOPC H3R 8745 5.074 2.704 7.634 0.1366 -0.8614 1.0545 130DOPC H3S 8746 5.207 2.707 7.755 0.0496 0.3927 -0.0945 130DOPC C24 8747 5.291 2.755 7.571 0.8510 -0.3678 0.5371 130DOPC H4R 8748 5.347 2.659 7.577 0.7319 -0.4954 -0.2569 130DOPC H4S 8749 5.361 2.839 7.588 -1.1782 1.3986 0.6014 130DOPC C25 8750 5.258 2.747 7.417 0.0213 -0.0512 0.2357 130DOPC H5R 8751 5.215 2.848 7.400 -0.9770 -0.0854 2.2681 130DOPC H5S 8752 5.184 2.666 7.403 -0.1613 0.5681 -3.1903 130DOPC C26 8753 5.378 2.694 7.336 0.4233 0.7154 0.5671 130DOPC H6R 8754 5.393 2.591 7.375 1.4898 0.7791 0.3606 130DOPC H6S 8755 5.476 2.745 7.345 1.1127 0.1283 -2.4858 130DOPC C27 8756 5.353 2.692 7.189 -0.4899 0.2839 0.0767 130DOPC H7R 8757 5.313 2.792 7.159 0.9818 0.7436 -0.4439 130DOPC H7S 8758 5.278 2.615 7.162 -0.8147 0.4660 0.4518 130DOPC C28 8759 5.475 2.659 7.099 0.2554 -0.2790 -0.8995 130DOPC H8R 8760 5.485 2.549 7.086 0.3799 -0.5515 1.1432 130DOPC H8S 8761 5.564 2.704 7.147 0.2071 -0.8668 -0.2363 130DOPC C29 8762 5.460 2.728 6.961 0.2904 -0.4180 -0.4961 130DOPC H9R 8763 5.519 2.820 6.947 0.0205 -0.1502 0.0676 130DOPC C210 8764 5.378 2.698 6.856 0.1573 0.4112 0.0546 130DOPC H10R 8765 5.385 2.763 6.768 0.8252 1.0609 0.5777 130DOPC C211 8766 5.284 2.578 6.843 1.0058 -0.2578 -0.1571 130DOPC H11R 8767 5.196 2.602 6.781 0.7375 0.6527 0.5604 130DOPC H11S 8768 5.241 2.543 6.939 0.8375 -0.1275 -0.1857 130DOPC C212 8769 5.347 2.447 6.791 -0.4506 0.5757 -0.2425 130DOPC H12R 8770 5.441 2.429 6.847 1.7672 3.5896 -2.6448 130DOPC H12S 8771 5.377 2.462 6.685 0.8236 1.8207 0.2690 130DOPC C213 8772 5.250 2.324 6.792 0.4933 -0.3842 -0.7288 130DOPC H13R 8773 5.236 2.295 6.898 0.5927 -0.6737 -0.7951 130DOPC H13S 8774 5.300 2.240 6.739 -1.2030 -0.2870 -2.6001 130DOPC C214 8775 5.115 2.338 6.725 0.0924 0.1273 -0.2437 130DOPC H14R 8776 5.138 2.361 6.619 -0.0085 0.1723 -0.2558 130DOPC H14S 8777 5.051 2.415 6.774 0.5799 -0.7566 1.9060 130DOPC C215 8778 5.032 2.210 6.716 -0.3646 -0.9073 -0.7485 130DOPC H15R 8779 5.023 2.188 6.824 -1.6204 0.6759 -0.4938 130DOPC H15S 8780 5.089 2.131 6.661 -1.5037 -1.6943 -0.8504 130DOPC C216 8781 4.894 2.224 6.656 1.1605 -0.5871 0.5226 130DOPC H16R 8782 4.822 2.282 6.717 0.8008 -0.2360 -0.2194 130DOPC H16S 8783 4.854 2.121 6.658 -0.1687 -0.0828 0.5523 130DOPC C217 8784 4.905 2.258 6.506 -0.3076 0.5075 0.0126 130DOPC H17R 8785 4.999 2.209 6.471 2.2802 3.9421 1.5454 130DOPC H17S 8786 4.922 2.368 6.510 0.2733 0.3860 1.2333 130DOPC C218 8787 4.775 2.223 6.427 -0.7705 0.4691 -0.5746 130DOPC H18R 8788 4.777 2.264 6.324 -0.0915 0.9488 -0.3728 130DOPC H18S 8789 4.689 2.270 6.481 -1.3223 -1.4643 0.3279 130DOPC H18T 8790 4.754 2.114 6.432 -0.4445 0.4166 -0.3646 130DOPC C33 8791 4.622 2.867 7.552 -0.0712 0.2207 0.0972 130DOPC H3X 8792 4.563 2.835 7.463 -2.7070 -1.7825 2.4129 130DOPC H3Y 8793 4.602 2.792 7.631 -1.3415 1.8230 1.3695 130DOPC C34 8794 4.771 2.856 7.517 0.3407 0.7617 0.3290 130DOPC H4X 8795 4.788 2.749 7.493 -1.1378 0.8097 -1.1233 130DOPC H4Y 8796 4.842 2.896 7.592 -0.3072 -1.1609 2.0774 130DOPC C35 8797 4.805 2.933 7.389 -0.2886 0.0990 -0.0100 130DOPC H5X 8798 4.774 3.039 7.398 0.5436 0.6137 -2.6091 130DOPC H5Y 8799 4.732 2.893 7.315 0.8164 0.6485 -1.4460 130DOPC C36 8800 4.953 2.925 7.337 -1.0677 0.1332 0.0680 130DOPC H6X 8801 5.024 2.956 7.417 1.3552 -2.1206 -1.0581 130DOPC H6Y 8802 4.991 2.823 7.316 -3.9614 -0.8966 -0.5856 130DOPC C37 8803 4.977 3.018 7.213 -0.1187 0.8211 0.0458 130DOPC H7X 8804 4.915 2.979 7.128 1.0844 -1.6186 0.1909 130DOPC H7Y 8805 4.944 3.117 7.249 0.9897 0.9564 0.7353 130DOPC C38 8806 5.124 3.018 7.165 -0.3935 0.6879 -0.0011 130DOPC H8X 8807 5.140 2.920 7.114 0.8723 0.8738 0.0095 130DOPC H8Y 8808 5.188 3.019 7.255 1.7927 1.4593 -1.4701 130DOPC C39 8809 5.155 3.137 7.086 -0.5461 0.0692 -0.0102 130DOPC H9X 8810 5.113 3.229 7.128 1.1602 1.4443 -1.1668 130DOPC C310 8811 5.204 3.141 6.961 0.2050 0.1681 -0.3558 130DOPC H10X 8812 5.220 3.242 6.922 0.7348 -0.0549 -0.7348 130DOPC C311 8813 5.254 3.027 6.878 0.5094 -0.0403 0.3933 130DOPC H11X 8814 5.250 2.934 6.938 -3.0284 -1.0977 -1.2288 130DOPC H11Y 8815 5.352 3.054 6.833 -0.2643 -0.6934 -1.7809 130DOPC C312 8816 5.168 2.990 6.760 -0.1311 -0.1173 0.2184 130DOPC H12X 8817 5.207 2.917 6.686 -0.0362 0.4966 -0.3551 130DOPC H12Y 8818 5.158 3.088 6.707 -0.7406 0.3750 1.2069 130DOPC C313 8819 5.035 2.933 6.811 -0.3301 -0.2693 0.3371 130DOPC H13X 8820 5.058 2.843 6.871 -2.5575 0.8350 3.0948 130DOPC H13Y 8821 4.982 3.012 6.869 -0.7423 0.4337 -0.9507 130DOPC C314 8822 4.939 2.884 6.704 0.1524 0.4216 -0.2054 130DOPC H14X 8823 4.893 2.971 6.652 0.1093 1.8918 2.1802 130DOPC H14Y 8824 4.988 2.822 6.626 -0.8909 1.0038 -1.3607 130DOPC C315 8825 4.822 2.807 6.770 -0.4358 -0.0589 0.5349 130DOPC H15X 8826 4.859 2.756 6.861 2.3709 2.2776 0.8622 130DOPC H15Y 8827 4.758 2.736 6.714 -0.6492 1.0828 -0.7434 130DOPC C316 8828 4.711 2.915 6.809 -0.0149 0.1900 -0.3147 130DOPC H16X 8829 4.762 3.005 6.850 0.7874 0.7242 -2.3669 130DOPC H16Y 8830 4.657 2.945 6.717 -2.0211 -1.8536 0.0935 130DOPC C317 8831 4.609 2.868 6.911 -0.2208 0.5025 -0.7978 130DOPC H17X 8832 4.668 2.827 6.996 -0.0492 0.6354 -0.8514 130DOPC H17Y 8833 4.553 2.950 6.961 0.3846 1.5937 -1.8556 130DOPC C318 8834 4.519 2.759 6.871 -0.1521 0.8274 0.0046 130DOPC H18X 8835 4.555 2.673 6.811 -1.0539 -0.4065 1.1741 130DOPC H18Y 8836 4.485 2.711 6.965 2.3413 -1.7411 -0.2561 130DOPC H18Z 8837 4.430 2.796 6.816 0.0663 -0.0393 -0.9836 131DOPC N 8838 5.464 5.051 8.567 0.0032 -0.2087 -0.4102 131DOPC C12 8839 5.472 5.035 8.420 -0.2804 0.3974 1.1600 131DOPC H12A 8840 5.498 5.133 8.384 1.0257 0.4762 2.2140 131DOPC H12B 8841 5.380 5.011 8.369 0.9226 -0.3240 -0.7640 131DOPC C13 8842 5.429 4.921 8.643 0.1614 0.7530 -0.3974 131DOPC H13A 8843 5.506 4.847 8.625 -2.8034 -3.6920 3.0889 131DOPC H13B 8844 5.441 4.931 8.750 1.0072 -0.1219 -0.3953 131DOPC H13C 8845 5.326 4.890 8.631 0.0212 0.6546 0.9139 131DOPC C14 8846 5.353 5.159 8.593 -0.0747 -0.0581 -0.1043 131DOPC H14A 8847 5.256 5.113 8.602 0.1341 -0.9136 -1.7134 131DOPC H14B 8848 5.378 5.207 8.686 1.2830 -0.1507 -0.3989 131DOPC H14C 8849 5.341 5.231 8.514 -1.6992 -2.9470 -2.7518 131DOPC C15 8850 5.593 5.117 8.614 0.0416 0.8342 -0.7545 131DOPC H15A 8851 5.590 5.165 8.711 0.3450 0.2113 -0.4311 131DOPC H15B 8852 5.636 5.187 8.544 1.9080 -1.3798 -1.9859 131DOPC H15C 8853 5.670 5.041 8.621 -1.1658 -0.3443 0.3943 131DOPC C11 8854 5.569 4.925 8.363 0.7531 -0.2068 0.4481 131DOPC H11A 8855 5.535 4.820 8.378 2.3054 -1.3021 -2.8326 131DOPC H11B 8856 5.577 4.935 8.253 -0.7636 1.2524 0.4387 131DOPC P 8857 5.833 4.994 8.341 -0.0743 -0.2172 -0.0178 131DOPC O13 8858 5.944 4.893 8.343 0.5212 -0.2253 -0.4175 131DOPC O14 8859 5.863 5.128 8.402 -0.0591 0.3992 -0.1834 131DOPC O12 8860 5.705 4.931 8.417 -0.2927 -0.1224 -0.6214 131DOPC O11 8861 5.782 5.012 8.194 0.3737 -0.0162 -0.1883 131DOPC C1 8862 5.735 5.140 8.148 0.5362 -0.2755 -0.2613 131DOPC HA 8863 5.748 5.219 8.225 -1.5638 1.7414 -1.8575 131DOPC HB 8864 5.626 5.134 8.127 0.3335 0.4517 0.5232 131DOPC C2 8865 5.811 5.189 8.020 0.2651 0.5354 0.2408 131DOPC HS 8866 5.795 5.299 8.013 1.3457 0.6244 -1.4245 131DOPC O21 8867 5.765 5.131 7.887 -0.2150 0.7184 -0.0050 131DOPC C21 8868 5.652 5.183 7.838 0.0659 0.6534 -0.5214 131DOPC O22 8869 5.594 5.281 7.883 -0.2710 0.8403 0.5625 131DOPC C22 8870 5.603 5.099 7.717 0.0336 -0.2396 0.6248 131DOPC H2R 8871 5.494 5.112 7.701 0.5501 2.1325 -1.5457 131DOPC H2S 8872 5.623 4.995 7.752 0.8189 -0.0356 0.8063 131DOPC C3 8873 5.967 5.180 8.028 -0.4182 0.5397 -0.0633 131DOPC HX 8874 5.993 5.073 8.045 2.1836 0.9916 -0.8648 131DOPC HY 8875 6.005 5.242 8.113 -0.6004 2.4781 -1.3455 131DOPC O31 8876 6.035 5.207 7.903 -0.1144 0.2450 -0.1100 131DOPC C31 8877 6.085 5.328 7.890 0.3237 -0.4749 0.6312 131DOPC O32 8878 6.085 5.420 7.971 0.2779 0.0648 -0.3415 131DOPC C32 8879 6.149 5.338 7.748 0.4523 -0.0131 -0.8846 131DOPC H2X 8880 6.238 5.272 7.737 0.7388 0.1257 0.4712 131DOPC H2Y 8881 6.075 5.307 7.671 -0.1274 1.5020 -0.9630 131DOPC C23 8882 5.688 5.126 7.587 -0.3084 0.1099 -0.2754 131DOPC H3R 8883 5.650 5.057 7.509 -3.5746 0.6898 0.6474 131DOPC H3S 8884 5.795 5.103 7.606 0.0345 0.7155 -1.3679 131DOPC C24 8885 5.670 5.271 7.529 0.1424 -0.3484 -0.1526 131DOPC H4R 8886 5.683 5.352 7.604 -1.3212 -0.3476 0.1149 131DOPC H4S 8887 5.566 5.289 7.494 0.4720 0.8529 -0.5561 131DOPC C25 8888 5.769 5.290 7.418 -0.0384 0.8757 -0.4503 131DOPC H5R 8889 5.761 5.215 7.337 -3.6226 -0.6843 1.1326 131DOPC H5S 8890 5.865 5.265 7.468 0.8561 5.0683 0.3463 131DOPC C26 8891 5.768 5.425 7.350 0.3931 -0.5374 0.2073 131DOPC H6R 8892 5.752 5.505 7.426 -0.0261 -2.1955 1.9396 131DOPC H6S 8893 5.683 5.441 7.281 2.1734 0.6582 -1.8629 131DOPC C27 8894 5.892 5.465 7.270 -0.3038 -0.2570 0.4455 131DOPC H7R 8895 5.977 5.433 7.334 -0.9389 1.1208 2.0224 131DOPC H7S 8896 5.890 5.576 7.262 0.8522 -0.2342 0.1788 131DOPC C28 8897 5.908 5.396 7.135 0.4643 -0.6884 0.1425 131DOPC H8R 8898 5.915 5.285 7.147 0.4928 -0.6612 0.3889 131DOPC H8S 8899 6.005 5.427 7.092 -0.3746 0.4884 -0.9546 131DOPC C29 8900 5.790 5.422 7.044 -0.6716 -0.3192 0.2524 131DOPC H9R 8901 5.714 5.347 7.070 -0.9796 -0.0933 0.0106 131DOPC C210 8902 5.788 5.499 6.933 0.3324 -0.1521 0.3260 131DOPC H10R 8903 5.696 5.507 6.874 0.3734 -0.9914 0.1478 131DOPC C211 8904 5.895 5.586 6.885 0.1920 -0.6611 0.1004 131DOPC H11R 8905 5.989 5.556 6.936 2.3856 2.0044 -2.1213 131DOPC H11S 8906 5.883 5.692 6.914 4.1114 -0.3161 1.0892 131DOPC C212 8907 5.910 5.556 6.733 -0.3628 0.0862 0.7299 131DOPC H12R 8908 5.815 5.574 6.678 1.5959 1.0719 -2.5943 131DOPC H12S 8909 5.937 5.448 6.731 -2.3868 -0.4658 -0.0734 131DOPC C213 8910 6.037 5.627 6.679 0.1064 0.3241 -0.0670 131DOPC H13R 8911 6.120 5.608 6.750 -1.4280 -2.6389 1.1103 131DOPC H13S 8912 6.031 5.738 6.677 0.4104 0.3392 -0.4855 131DOPC C214 8913 6.063 5.585 6.538 0.4541 0.2799 -0.1935 131DOPC H14R 8914 6.090 5.478 6.539 -0.8342 -0.0508 0.6004 131DOPC H14S 8915 6.154 5.634 6.495 0.2084 0.7700 -0.1651 131DOPC C215 8916 5.950 5.601 6.432 -0.4575 0.3440 0.0695 131DOPC H15R 8917 6.002 5.630 6.338 -0.3048 -0.0523 0.0306 131DOPC H15S 8918 5.873 5.676 6.459 -0.9526 0.3072 -1.1693 131DOPC C216 8919 5.887 5.459 6.399 -0.5399 0.1399 -0.2992 131DOPC H16R 8920 5.836 5.423 6.491 -2.5394 0.6656 -1.1396 131DOPC H16S 8921 5.964 5.383 6.374 -0.9144 -0.4123 0.2131 131DOPC C217 8922 5.769 5.461 6.300 -0.7243 -0.8572 0.1164 131DOPC H17R 8923 5.728 5.361 6.275 1.4429 -1.8450 0.3484 131DOPC H17S 8924 5.801 5.491 6.198 -1.6682 -1.6780 -0.4416 131DOPC C218 8925 5.660 5.548 6.354 0.2617 -0.5370 0.5700 131DOPC H18R 8926 5.563 5.537 6.302 -1.0810 -1.4322 3.0748 131DOPC H18S 8927 5.684 5.656 6.348 -0.8940 -0.2959 -0.0097 131DOPC H18T 8928 5.640 5.513 6.458 3.1084 -1.0579 1.0403 131DOPC C33 8929 6.190 5.487 7.707 -0.1055 -0.1437 -0.5810 131DOPC H3X 8930 6.239 5.541 7.790 -0.3060 0.2023 -0.6863 131DOPC H3Y 8931 6.102 5.545 7.673 0.3203 0.6577 -0.3374 131DOPC C34 8932 6.303 5.491 7.601 1.1744 -0.3364 -0.1556 131DOPC H4X 8933 6.370 5.408 7.631 -0.2517 -1.0779 1.1025 131DOPC H4Y 8934 6.355 5.588 7.583 -0.3451 0.8979 1.6162 131DOPC C35 8935 6.256 5.464 7.456 0.1475 0.2824 -0.0091 131DOPC H5X 8936 6.187 5.548 7.429 -3.4776 -2.6127 -0.5270 131DOPC H5Y 8937 6.190 5.375 7.468 1.0698 -0.4826 -0.5083 131DOPC C36 8938 6.372 5.441 7.360 -0.8071 0.0854 0.3027 131DOPC H6X 8939 6.417 5.540 7.340 3.0145 -1.9920 -2.7075 131DOPC H6Y 8940 6.449 5.384 7.417 -1.5004 0.3499 1.5507 131DOPC C37 8941 6.336 5.357 7.230 0.5764 -0.0926 -0.3711 131DOPC H7X 8942 6.326 5.248 7.250 1.6714 -0.0449 0.5356 131DOPC H7Y 8943 6.238 5.397 7.197 1.0378 1.5917 0.1994 131DOPC C38 8944 6.430 5.374 7.117 -0.5299 0.5830 0.7554 131DOPC H8X 8945 6.443 5.482 7.094 -0.2423 0.5092 0.5588 131DOPC H8Y 8946 6.392 5.342 7.018 -0.3091 -0.1079 0.8875 131DOPC C39 8947 6.566 5.315 7.142 0.0854 0.6030 0.7111 131DOPC H9X 8948 6.621 5.350 7.230 -0.7740 1.5243 0.8986 131DOPC C310 8949 6.626 5.221 7.062 0.1646 0.7387 -0.4914 131DOPC H10X 8950 6.729 5.192 7.088 0.7644 1.4127 -2.0115 131DOPC C311 8951 6.555 5.141 6.954 -0.4953 -0.6332 -0.0373 131DOPC H11X 8952 6.633 5.105 6.884 0.3833 2.6639 -0.9379 131DOPC H11Y 8953 6.496 5.212 6.893 -0.7338 -0.9094 -0.1296 131DOPC C312 8954 6.467 5.030 7.002 0.3211 0.3759 1.2368 131DOPC H12X 8955 6.431 4.965 6.919 2.5491 1.8140 -1.0092 131DOPC H12Y 8956 6.374 5.061 7.054 0.2053 0.6538 0.8702 131DOPC C313 8957 6.544 4.928 7.088 0.1737 -0.7489 0.1142 131DOPC H13X 8958 6.640 4.894 7.044 0.7068 1.5429 -0.6552 131DOPC H13Y 8959 6.564 4.973 7.188 1.2583 0.2396 -0.5276 131DOPC C314 8960 6.460 4.800 7.095 0.2740 0.1072 -0.8939 131DOPC H14X 8961 6.356 4.833 7.118 0.1436 -0.7248 -0.2065 131DOPC H14Y 8962 6.448 4.747 6.998 -0.8563 -2.7801 0.6669 131DOPC C315 8963 6.521 4.703 7.208 0.0887 0.3870 -0.7126 131DOPC H15X 8964 6.511 4.745 7.311 -1.3998 1.0416 -1.0945 131DOPC H15Y 8965 6.631 4.709 7.190 0.1862 0.5712 -0.0724 131DOPC C316 8966 6.461 4.554 7.208 0.0831 0.1011 0.1852 131DOPC H16X 8967 6.433 4.534 7.102 0.4668 0.6764 -0.0337 131DOPC H16Y 8968 6.530 4.471 7.233 0.6060 0.7794 1.0698 131DOPC C317 8969 6.334 4.557 7.296 0.5222 0.4879 -0.1633 131DOPC H17X 8970 6.369 4.567 7.401 -1.1498 3.4624 0.2075 131DOPC H17Y 8971 6.279 4.653 7.287 -1.4911 -0.5930 0.0189 131DOPC C318 8972 6.241 4.442 7.266 0.1555 -0.5613 0.8731 131DOPC H18X 8973 6.240 4.440 7.155 0.8061 -2.0998 0.8635 131DOPC H18Y 8974 6.290 4.346 7.294 0.9324 -0.4375 -0.0365 131DOPC H18Z 8975 6.134 4.449 7.296 -0.9141 0.4553 -2.6628 132DOPC N 8976 2.063 4.430 8.064 0.5202 0.6079 0.2926 132DOPC C12 8977 2.004 4.313 8.129 -0.0681 0.0080 -0.1301 132DOPC H12A 8978 2.044 4.284 8.226 -2.0118 0.3724 0.8198 132DOPC H12B 8979 2.042 4.229 8.072 1.0691 0.7573 -0.5158 132DOPC C13 8980 2.035 4.557 8.141 0.0440 -0.3849 0.2170 132DOPC H13A 8981 2.088 4.644 8.106 -1.3172 -0.0327 -1.0729 132DOPC H13B 8982 1.930 4.582 8.152 0.2569 -0.1306 1.9520 132DOPC H13C 8983 2.074 4.547 8.241 1.4071 0.2605 -0.2285 132DOPC C14 8984 2.009 4.454 7.923 -0.0351 0.0671 0.4203 132DOPC H14A 8985 2.050 4.545 7.883 2.1987 -1.3602 -0.7030 132DOPC H14B 8986 2.030 4.368 7.863 -2.5083 -0.4426 0.1637 132DOPC H14C 8987 1.901 4.453 7.920 -0.0342 -0.9988 0.4689 132DOPC C15 8988 2.208 4.420 8.061 0.0154 0.3804 0.2285 132DOPC H15A 8989 2.242 4.323 8.029 -1.5408 0.3597 -1.5203 132DOPC H15B 8990 2.259 4.434 8.155 0.4074 -0.6651 0.1830 132DOPC H15C 8991 2.249 4.492 7.992 0.4199 0.8861 0.9823 132DOPC C11 8992 1.851 4.316 8.136 -0.1564 -0.2194 0.3939 132DOPC H11A 8993 1.831 4.222 8.193 0.1273 -1.1988 -1.0772 132DOPC H11B 8994 1.813 4.399 8.200 1.1384 1.5577 -1.0755 132DOPC P 8995 1.637 4.271 8.004 -0.2695 0.3286 0.2805 132DOPC O13 8996 1.554 4.354 8.094 -0.0429 -0.3728 0.0365 132DOPC O14 8997 1.631 4.128 8.022 0.2161 0.3653 0.0378 132DOPC O12 8998 1.781 4.319 8.006 -0.3715 -0.0379 0.2976 132DOPC O11 8999 1.599 4.311 7.857 0.0066 0.2409 0.2834 132DOPC C1 9000 1.596 4.207 7.752 -0.5578 0.4007 0.5191 132DOPC HA 9001 1.533 4.239 7.666 0.7744 0.3158 -0.5358 132DOPC HB 9002 1.540 4.117 7.785 0.6347 -1.9257 -3.2047 132DOPC C2 9003 1.738 4.180 7.700 0.1655 -0.4264 0.4515 132DOPC HS 9004 1.810 4.155 7.781 -0.7069 0.2046 1.4539 132DOPC O21 9005 1.776 4.296 7.621 -0.1803 -0.2025 -0.1277 132DOPC C21 9006 1.907 4.306 7.595 0.5586 0.0994 -0.1528 132DOPC O22 9007 1.997 4.253 7.658 0.3094 -0.2379 -0.3502 132DOPC C22 9008 1.921 4.400 7.482 -0.2814 -0.2924 0.7602 132DOPC H2R 9009 1.866 4.489 7.518 -0.7225 -0.2021 -0.1020 132DOPC H2S 9010 1.863 4.361 7.395 -1.9880 1.2153 1.1627 132DOPC C3 9011 1.724 4.054 7.602 -0.7112 -0.5596 -0.2213 132DOPC HX 9012 1.680 4.094 7.508 -0.9826 0.2531 0.2422 132DOPC HY 9013 1.656 3.977 7.645 1.0330 -0.3097 3.3992 132DOPC O31 9014 1.845 3.984 7.573 -0.3066 -0.2538 -0.2242 132DOPC C31 9015 1.898 3.931 7.682 -0.1795 -0.1452 -0.6971 132DOPC O32 9016 1.834 3.909 7.783 -0.3221 -0.1196 -0.5021 132DOPC C32 9017 2.051 3.917 7.661 0.0933 0.3098 0.4124 132DOPC H2X 9018 2.083 3.989 7.584 2.4150 -1.4537 -0.3912 132DOPC H2Y 9019 2.107 3.940 7.754 1.9863 -1.1000 -0.3117 132DOPC C23 9020 2.072 4.423 7.452 0.4479 -0.9360 -0.2017 132DOPC H3R 9021 2.122 4.324 7.453 -0.5828 -1.4746 1.2016 132DOPC H3S 9022 2.119 4.484 7.532 3.0421 0.3469 -2.5529 132DOPC C24 9023 2.092 4.494 7.318 0.6005 -0.4402 -0.2188 132DOPC H4R 9024 2.196 4.529 7.337 -0.3139 0.5195 3.9365 132DOPC H4S 9025 2.030 4.585 7.308 0.8902 -0.4595 -2.9213 132DOPC C25 9026 2.065 4.399 7.193 -0.6187 -0.0065 0.5489 132DOPC H5R 9027 1.957 4.376 7.195 -1.3729 2.6050 -2.2235 132DOPC H5S 9028 2.125 4.308 7.215 -1.3042 -0.2006 1.6826 132DOPC C26 9029 2.100 4.463 7.054 -0.2880 -0.1051 -1.0336 132DOPC H6R 9030 2.057 4.566 7.059 -1.2490 -0.4573 -1.6833 132DOPC H6S 9031 2.046 4.404 6.977 2.0636 -1.9474 -1.3659 132DOPC C27 9032 2.239 4.475 7.005 0.4154 -0.6438 0.5025 132DOPC H7R 9033 2.275 4.378 6.962 0.2661 -1.4264 2.0688 132DOPC H7S 9034 2.299 4.518 7.088 -1.2281 0.1553 1.3159 132DOPC C28 9035 2.240 4.590 6.901 0.3748 0.0384 0.0284 132DOPC H8R 9036 2.346 4.615 6.880 -0.2700 1.0798 -2.3707 132DOPC H8S 9037 2.201 4.684 6.945 0.0907 0.2064 -0.5748 132DOPC C29 9038 2.183 4.567 6.766 1.0495 0.0469 1.2267 132DOPC H9R 9039 2.075 4.580 6.753 0.8892 -2.7970 -1.5151 132DOPC C210 9040 2.254 4.523 6.658 0.4960 0.4768 0.1723 132DOPC H10R 9041 2.204 4.508 6.560 -1.0289 -0.6803 1.0717 132DOPC C211 9042 2.405 4.492 6.649 0.5091 -0.1449 0.6766 132DOPC H11R 9043 2.400 4.381 6.642 -1.3855 -0.0631 0.1042 132DOPC H11S 9044 2.470 4.519 6.734 1.2152 -1.6491 0.6493 132DOPC C212 9045 2.466 4.545 6.516 0.7328 -0.0839 0.2033 132DOPC H12R 9046 2.577 4.541 6.517 0.7098 -1.0574 -0.4605 132DOPC H12S 9047 2.441 4.653 6.503 3.6677 0.9477 1.8459 132DOPC C213 9048 2.416 4.461 6.400 0.1392 0.1699 0.1310 132DOPC H13R 9049 2.315 4.497 6.371 -1.0710 -1.0748 2.4509 132DOPC H13S 9050 2.396 4.363 6.448 -0.1534 1.2979 2.4623 132DOPC C214 9051 2.515 4.461 6.284 0.0489 -0.0525 -0.1977 132DOPC H14R 9052 2.471 4.411 6.195 -2.3654 2.1113 -0.3295 132DOPC H14S 9053 2.604 4.404 6.317 0.0433 -1.0744 -1.8323 132DOPC C215 9054 2.557 4.602 6.240 0.7128 0.2465 -0.3812 132DOPC H15R 9055 2.622 4.646 6.318 -1.1482 1.3129 0.6533 132DOPC H15S 9056 2.462 4.661 6.236 -0.4004 -1.5184 -1.1937 132DOPC C216 9057 2.618 4.610 6.105 -0.4175 0.2678 -0.1528 132DOPC H16R 9058 2.556 4.562 6.026 0.6386 2.4622 -2.4477 132DOPC H16S 9059 2.721 4.568 6.097 -0.3720 0.1667 0.8399 132DOPC C217 9060 2.626 4.763 6.061 -0.3167 0.0156 -0.0691 132DOPC H17R 9061 2.699 4.824 6.118 -1.0066 0.2961 0.5296 132DOPC H17S 9062 2.525 4.808 6.060 -0.3898 -0.1026 0.8378 132DOPC C218 9063 2.674 4.776 5.917 0.7850 -0.2163 -0.4249 132DOPC H18R 9064 2.717 4.877 5.900 -0.8447 0.5752 0.0064 132DOPC H18S 9065 2.588 4.760 5.848 0.3861 0.5800 -0.1229 132DOPC H18T 9066 2.755 4.702 5.901 1.2029 -0.4313 2.2010 132DOPC C33 9067 2.094 3.774 7.611 0.1991 0.2896 -0.8019 132DOPC H3X 9068 2.066 3.701 7.690 -1.2952 0.1427 -1.4250 132DOPC H3Y 9069 2.205 3.769 7.611 0.2125 0.3341 0.2010 132DOPC C34 9070 2.036 3.733 7.475 0.0308 -0.1625 0.2005 132DOPC H4X 9071 1.925 3.741 7.471 -0.0453 -0.3529 1.5514 132DOPC H4Y 9072 2.058 3.626 7.452 -0.7262 0.2022 -2.6102 132DOPC C35 9073 2.096 3.825 7.357 -0.2409 -1.6443 -0.3565 132DOPC H5X 9074 2.205 3.809 7.364 -0.0678 -0.0566 1.4328 132DOPC H5Y 9075 2.078 3.930 7.388 1.1297 -1.7866 1.0370 132DOPC C36 9076 2.042 3.795 7.216 0.2181 0.5423 0.1278 132DOPC H6X 9077 2.119 3.839 7.149 0.4251 -0.7492 -0.5035 132DOPC H6Y 9078 2.035 3.686 7.197 0.2744 0.5685 -0.0472 132DOPC C37 9079 1.902 3.849 7.194 0.5174 -0.6161 0.2242 132DOPC H7X 9080 1.871 3.815 7.093 -0.8385 0.1739 0.3447 132DOPC H7Y 9081 1.837 3.805 7.273 3.8195 -1.4325 2.7070 132DOPC C38 9082 1.908 4.001 7.200 -0.2780 0.3542 0.3788 132DOPC H8X 9083 1.981 4.027 7.120 0.9452 -2.8838 0.2924 132DOPC H8Y 9084 1.947 4.048 7.292 0.0059 1.2188 -0.1762 132DOPC C39 9085 1.764 4.064 7.182 -0.1749 0.1606 0.3900 132DOPC H9X 9086 1.692 4.047 7.263 -0.0936 0.0943 0.4477 132DOPC C310 9087 1.713 4.095 7.064 0.4785 -0.0182 -0.1294 132DOPC H10X 9088 1.612 4.137 7.056 -0.2941 -2.0460 -1.5510 132DOPC C311 9089 1.789 4.086 6.938 -0.6305 0.4292 0.7360 132DOPC H11X 9090 1.808 3.979 6.915 -1.4007 0.4362 0.0353 132DOPC H11Y 9091 1.889 4.131 6.955 -0.6076 -0.2722 2.6553 132DOPC C312 9092 1.732 4.161 6.812 -0.3205 -0.0154 -0.1725 132DOPC H12X 9093 1.704 4.267 6.830 -1.4986 -0.4358 0.5735 132DOPC H12Y 9094 1.641 4.104 6.782 -1.7575 2.2648 -0.4401 132DOPC C313 9095 1.831 4.177 6.697 0.1585 0.6589 0.0680 132DOPC H13X 9096 1.933 4.196 6.735 0.4558 0.9579 -0.8457 132DOPC H13Y 9097 1.840 4.077 6.648 -0.2828 0.2957 0.7150 132DOPC C314 9098 1.785 4.279 6.589 0.5365 -0.1608 0.4176 132DOPC H14X 9099 1.677 4.264 6.567 0.6007 1.8557 -1.5586 132DOPC H14Y 9100 1.792 4.377 6.640 -1.1252 0.5680 -0.6754 132DOPC C315 9101 1.858 4.274 6.466 -0.2892 -0.6964 -0.2755 132DOPC H15X 9102 1.885 4.176 6.421 -2.2943 -1.3436 -0.1697 132DOPC H15Y 9103 1.957 4.323 6.478 -1.0028 0.7719 -0.1960 132DOPC C316 9104 1.780 4.353 6.359 -0.1518 0.2566 -0.2128 132DOPC H16X 9105 1.713 4.284 6.303 0.6555 0.1458 -1.0723 132DOPC H16Y 9106 1.723 4.434 6.409 -1.6082 -0.8118 -0.0660 132DOPC C317 9107 1.868 4.413 6.250 0.2520 -0.3548 -0.5023 132DOPC H17X 9108 1.926 4.502 6.281 0.7236 -0.1902 -1.7840 132DOPC H17Y 9109 1.932 4.340 6.196 -0.6160 -0.8844 -0.8413 132DOPC C318 9110 1.781 4.473 6.139 -0.0420 -0.0165 -0.1173 132DOPC H18X 9111 1.848 4.528 6.070 2.1815 -2.1106 0.2358 132DOPC H18Y 9112 1.723 4.392 6.088 1.5012 -1.7488 0.7473 132DOPC H18Z 9113 1.721 4.555 6.182 2.7163 1.8731 0.3289 133DOPC N 9114 1.149 3.147 8.522 0.1990 -0.8021 -0.6138 133DOPC C12 9115 1.271 3.108 8.438 0.2598 0.2886 0.2795 133DOPC H12A 9116 1.286 3.001 8.443 -0.5370 0.0706 -1.2379 133DOPC H12B 9117 1.357 3.155 8.483 -0.4766 -0.0930 2.1652 133DOPC C13 9118 1.144 3.297 8.531 -0.4814 -0.8677 0.1495 133DOPC H13A 9119 1.122 3.355 8.442 -2.1310 -0.0295 1.0534 133DOPC H13B 9120 1.062 3.334 8.592 -1.6490 -1.7233 -0.8496 133DOPC H13C 9121 1.233 3.331 8.582 -1.3192 -0.8132 1.6123 133DOPC C14 9122 1.166 3.088 8.658 0.1220 0.0385 0.2107 133DOPC H14A 9123 1.182 2.983 8.643 -0.1869 0.1743 -1.2362 133DOPC H14B 9124 1.257 3.125 8.702 0.5780 -0.0380 -0.6537 133DOPC H14C 9125 1.082 3.098 8.725 0.2841 1.2560 0.2530 133DOPC C15 9126 1.019 3.094 8.462 -0.0354 0.8929 -0.6527 133DOPC H15A 9127 1.033 3.072 8.357 0.5297 1.0278 -0.6079 133DOPC H15B 9128 0.942 3.169 8.474 -1.1407 0.1226 -2.4594 133DOPC H15C 9129 0.995 3.001 8.510 0.5729 0.7218 -0.6730 133DOPC C11 9130 1.269 3.134 8.286 0.3269 -0.1421 -0.7235 133DOPC H11A 9131 1.186 3.206 8.271 0.2245 -0.2270 -0.5651 133DOPC H11B 9132 1.363 3.182 8.253 2.7539 -2.3917 2.3457 133DOPC P 9133 1.349 2.898 8.199 -0.1955 -0.0467 0.3374 133DOPC O13 9134 1.290 2.799 8.106 -0.0984 0.0599 -0.2463 133DOPC O14 9135 1.388 2.849 8.334 -0.2313 -0.4719 0.0872 133DOPC O12 9136 1.240 3.009 8.222 -0.0647 -0.4531 -0.2451 133DOPC O11 9137 1.470 2.972 8.130 -0.3297 -0.7124 -0.3906 133DOPC C1 9138 1.448 3.038 8.005 -0.6184 0.6687 0.4233 133DOPC HA 9139 1.538 3.101 7.995 0.3828 -0.8145 -0.2394 133DOPC HB 9140 1.360 3.106 8.013 0.8935 3.3548 -3.1427 133DOPC C2 9141 1.448 2.952 7.873 -0.2928 0.2489 -0.0457 133DOPC HS 9142 1.368 2.875 7.881 -0.9831 0.7885 -1.4839 133DOPC O21 9143 1.579 2.891 7.868 0.1372 -0.2817 0.1275 133DOPC C21 9144 1.596 2.782 7.797 0.6386 -0.4475 -0.3953 133DOPC O22 9145 1.512 2.719 7.736 0.7308 0.1754 0.7566 133DOPC C22 9146 1.744 2.760 7.799 -0.1561 0.6382 0.2604 133DOPC H2R 9147 1.783 2.771 7.902 0.8099 1.6009 -0.1907 133DOPC H2S 9148 1.788 2.835 7.730 -0.6683 1.7659 1.1240 133DOPC C3 9149 1.424 3.049 7.755 -0.6735 0.2816 -0.1684 133DOPC HX 9150 1.511 3.118 7.766 2.0915 -2.8738 -0.7939 133DOPC HY 9151 1.321 3.091 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133DOPC H18S 9203 2.318 3.040 6.526 -0.9054 0.0224 -0.3609 133DOPC H18T 9204 2.236 3.100 6.680 0.5207 -0.1004 1.1173 133DOPC C33 9205 1.372 2.934 7.336 0.0927 0.1114 -0.1054 133DOPC H3X 9206 1.472 2.980 7.351 1.3717 -2.4740 -0.1671 133DOPC H3Y 9207 1.295 3.013 7.325 0.4490 0.4800 0.0297 133DOPC C34 9208 1.341 2.847 7.216 -0.3246 -0.1915 0.3264 133DOPC H4X 9209 1.232 2.826 7.213 -0.6340 0.9006 1.9144 133DOPC H4Y 9210 1.398 2.752 7.223 1.1723 0.5070 -1.7416 133DOPC C35 9211 1.379 2.918 7.089 -0.0347 -0.0318 -0.1357 133DOPC H5X 9212 1.490 2.913 7.086 0.0200 -3.6487 2.3185 133DOPC H5Y 9213 1.339 3.021 7.078 -0.5150 -0.2979 -1.0427 133DOPC C36 9214 1.320 2.853 6.966 0.4877 0.4602 0.1253 133DOPC H6X 9215 1.338 2.744 6.956 -0.9720 0.3430 -1.9550 133DOPC H6Y 9216 1.210 2.868 6.975 0.5469 0.3269 1.1820 133DOPC C37 9217 1.349 2.921 6.829 1.0223 0.5018 0.0464 133DOPC H7X 9218 1.329 3.030 6.837 0.7116 0.4610 -0.1502 133DOPC H7Y 9219 1.456 2.906 6.805 0.6477 1.2781 -2.3873 133DOPC C38 9220 1.265 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6.424 0.1219 -1.8038 1.0218 133DOPC H14Y 9238 1.288 2.485 6.533 -1.0598 -0.7770 -0.5297 133DOPC C315 9239 1.212 2.365 6.370 0.5017 -0.1593 -0.0580 133DOPC H15X 9240 1.112 2.410 6.355 1.1310 1.0445 -0.8440 133DOPC H15Y 9241 1.193 2.278 6.437 -3.4971 0.4564 -0.1729 133DOPC C316 9242 1.269 2.301 6.246 -0.1458 0.9175 0.1858 133DOPC H16X 9243 1.299 2.376 6.170 -3.8537 -0.3779 -2.8634 133DOPC H16Y 9244 1.362 2.249 6.279 -1.6385 -1.8851 0.3231 133DOPC C317 9245 1.175 2.197 6.180 0.2038 -0.2419 0.3687 133DOPC H17X 9246 1.149 2.129 6.264 0.8408 0.0970 0.8496 133DOPC H17Y 9247 1.085 2.245 6.135 0.7019 1.0968 0.7500 133DOPC C318 9248 1.243 2.115 6.079 -0.3004 0.1982 0.0564 133DOPC H18X 9249 1.263 2.178 5.989 -0.7476 1.4851 0.8366 133DOPC H18Y 9250 1.335 2.074 6.126 -1.2885 -0.5732 1.3707 133DOPC H18Z 9251 1.183 2.024 6.055 2.4332 -1.5460 -0.6323 134DOPC N 9252 1.501 10.410 8.815 -0.1046 -0.3143 0.1044 134DOPC C12 9253 1.534 10.513 8.714 -1.1028 -0.3262 0.0799 134DOPC H12A 9254 1.544 10.471 8.615 0.6606 -0.5429 0.3113 134DOPC H12B 9255 1.629 10.560 8.738 -1.1546 0.9610 -1.9937 134DOPC C13 9256 1.392 10.328 8.771 0.9003 -0.5611 0.6030 134DOPC H13A 9257 1.362 10.262 8.851 0.3922 1.0644 1.8063 134DOPC H13B 9258 1.303 10.388 8.757 1.7174 0.6375 0.4013 134DOPC H13C 9259 1.410 10.279 8.676 0.5386 -2.7545 1.5950 134DOPC C14 9260 1.473 10.485 8.949 -0.0573 0.6829 -0.2468 134DOPC H14A 9261 1.565 10.528 8.986 -0.4906 0.0165 1.7552 134DOPC H14B 9262 1.410 10.571 8.930 1.2136 1.2150 -2.3433 134DOPC H14C 9263 1.427 10.417 9.020 -2.0633 0.5960 -1.5555 134DOPC C15 9264 1.614 10.317 8.840 0.1889 -0.1282 1.2791 134DOPC H15A 9265 1.582 10.224 8.885 -0.6927 0.0053 0.9546 134DOPC H15B 9266 1.692 10.366 8.895 -0.2831 0.4312 1.4529 134DOPC H15C 9267 1.642 10.281 8.742 -1.9155 0.4444 0.4149 134DOPC C11 9268 1.434 10.625 8.694 0.6485 -0.3358 0.6719 134DOPC H11A 9269 1.455 10.679 8.598 -2.3877 2.0989 1.2111 134DOPC H11B 9270 1.335 10.578 8.677 -1.2574 3.1795 1.1222 134DOPC P 9271 1.533 10.835 8.818 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6.803 0.9119 -0.1422 -0.5207 134DOPC H18R 9340 1.849 10.996 6.777 0.6679 -0.4196 -1.3897 134DOPC H18S 9341 1.735 11.120 6.826 2.5123 0.0315 -0.7850 134DOPC H18T 9342 1.670 10.981 6.724 1.4779 -0.3745 -0.9493 134DOPC C33 9343 1.139 11.346 8.171 0.3714 -0.2255 -0.1991 134DOPC H3X 9344 1.054 11.277 8.150 -1.0756 1.0191 1.2948 134DOPC H3Y 9345 1.235 11.298 8.142 2.0973 2.8946 -0.1445 134DOPC C34 9346 1.139 11.475 8.082 0.3648 -0.3051 -0.9711 134DOPC H4X 9347 1.237 11.527 8.087 -0.4987 1.2832 1.4807 134DOPC H4Y 9348 1.066 11.553 8.112 -0.8570 -2.3886 1.8982 134DOPC C35 9349 1.126 11.429 7.939 -0.4318 -0.4152 0.1588 134DOPC H5X 9350 1.029 11.379 7.922 1.1317 -3.3702 -0.7252 134DOPC H5Y 9351 1.203 11.350 7.925 0.3768 0.3127 0.3612 134DOPC C36 9352 1.149 11.540 7.832 -0.1348 0.1193 0.4151 134DOPC H6X 9353 1.068 11.615 7.836 0.9022 1.3038 -0.0441 134DOPC H6Y 9354 1.251 11.581 7.845 -0.7723 2.8867 -2.1790 134DOPC C37 9355 1.132 11.476 7.690 0.2048 0.1828 -0.2501 134DOPC H7X 9356 1.214 11.402 7.676 -0.0057 -0.4651 1.6342 134DOPC H7Y 9357 1.038 11.418 7.685 0.3826 -0.0721 -0.7473 134DOPC C38 9358 1.144 11.569 7.574 -0.2529 -0.0231 -0.1182 134DOPC H8X 9359 1.160 11.521 7.476 -1.3244 0.2159 -0.4220 134DOPC H8Y 9360 1.236 11.630 7.589 -0.7555 0.3067 2.0708 134DOPC C39 9361 1.009 11.645 7.560 -0.1125 -0.8810 -0.0673 134DOPC H9X 9362 0.957 11.666 7.655 -0.5047 0.1022 -0.4931 134DOPC C310 9363 0.952 11.675 7.440 -1.0698 0.2450 -0.5890 134DOPC H10X 9364 0.862 11.738 7.443 -1.1596 0.2503 -2.3168 134DOPC C311 9365 0.986 11.640 7.296 -0.3848 -0.2449 0.9523 134DOPC H11X 9366 1.028 11.537 7.283 -0.5855 -0.0018 -2.3092 134DOPC H11Y 9367 1.049 11.708 7.235 -2.3569 -0.9079 -2.0116 134DOPC C312 9368 0.853 11.640 7.218 0.1378 -0.2559 -0.1466 134DOPC H12X 9369 0.800 11.737 7.219 0.1583 -0.2021 2.7458 134DOPC H12Y 9370 0.778 11.570 7.261 0.2530 -0.9793 -1.0881 134DOPC C313 9371 0.879 11.610 7.073 -0.5202 0.3056 -0.5760 134DOPC H13X 9372 0.936 11.700 7.040 1.4659 -1.3157 -1.7720 134DOPC H13Y 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3.2301 135DOPC N 9390 10.712 7.600 8.414 0.0403 -0.1940 0.5154 135DOPC C12 9391 10.822 7.602 8.313 -0.0330 0.4767 0.3666 135DOPC H12A 9392 10.789 7.648 8.222 -1.3247 -0.2247 0.4574 135DOPC H12B 9393 10.845 7.505 8.273 0.5836 0.9712 -0.5137 135DOPC C13 9394 10.669 7.742 8.434 0.1779 -0.5423 -0.2730 135DOPC H13A 9395 10.632 7.786 8.342 -1.1811 -1.3991 -0.1557 135DOPC H13B 9396 10.594 7.747 8.512 -1.2258 -2.0923 -1.4640 135DOPC H13C 9397 10.753 7.804 8.462 -1.4973 0.7215 2.2943 135DOPC C14 9398 10.755 7.554 8.549 0.4008 -0.5449 -1.0702 135DOPC H14A 9399 10.777 7.449 8.549 0.9064 -0.4476 -0.3403 135DOPC H14B 9400 10.838 7.610 8.591 0.0584 -1.6728 1.2283 135DOPC H14C 9401 10.671 7.558 8.617 -0.4880 2.1094 -2.1902 135DOPC C15 9402 10.596 7.515 8.366 -0.0890 0.7403 -0.3314 135DOPC H15A 9403 10.506 7.564 8.400 0.3953 0.8944 0.7984 135DOPC H15B 9404 10.599 7.416 8.409 0.8990 0.9244 0.0545 135DOPC H15C 9405 10.587 7.514 8.259 0.7425 0.0487 -0.4064 135DOPC C11 9406 10.949 7.679 8.343 -0.1422 0.6486 -0.1133 135DOPC H11A 9407 10.987 7.649 8.443 -0.0392 1.3789 0.0759 135DOPC H11B 9408 11.029 7.659 8.269 -0.5530 -2.1603 0.0985 135DOPC P 9409 10.926 7.908 8.219 -0.2940 -0.3496 0.2631 135DOPC O13 9410 11.064 7.932 8.179 -0.0841 0.6281 0.0187 135DOPC O14 9411 10.845 8.026 8.235 0.2752 -0.5487 -0.2168 135DOPC O12 9412 10.923 7.820 8.356 0.1390 0.1727 -0.0761 135DOPC O11 9413 10.852 7.806 8.119 -0.1003 0.1669 0.1388 135DOPC C1 9414 10.849 7.834 7.980 -0.0936 -0.1034 0.2122 135DOPC HA 9415 10.836 7.943 7.967 -1.7769 0.0179 2.4292 135DOPC HB 9416 10.754 7.796 7.937 0.0522 1.5328 -1.7200 135DOPC C2 9417 10.971 7.797 7.884 -0.1031 -0.4251 0.1532 135DOPC HS 9418 11.055 7.861 7.917 -0.7743 -0.3054 1.7011 135DOPC O21 9419 10.924 7.807 7.749 0.2969 -0.2961 -0.4748 135DOPC C21 9420 11.016 7.794 7.658 0.3573 -0.0998 0.5168 135DOPC O22 9421 11.136 7.831 7.661 -0.3360 0.1303 0.1782 135DOPC C22 9422 10.953 7.718 7.535 -0.4171 -0.3840 -0.8078 135DOPC H2R 9423 11.036 7.662 7.486 -0.8240 -1.3408 -0.4172 135DOPC H2S 9424 10.910 7.793 7.465 0.2324 0.5557 -0.2203 135DOPC C3 9425 11.006 7.648 7.919 -0.0717 0.5446 0.5021 135DOPC HX 9426 10.913 7.589 7.932 1.2883 -2.2970 -1.4840 135DOPC HY 9427 11.047 7.659 8.022 -0.2412 1.6879 0.4593 135DOPC O31 9428 11.091 7.586 7.821 0.4171 0.3551 -0.0311 135DOPC C31 9429 11.140 7.476 7.865 -0.1684 0.3148 0.6218 135DOPC O32 9430 11.129 7.427 7.977 0.4534 0.0197 0.2240 135DOPC C32 9431 11.222 7.417 7.746 0.2963 -0.3881 0.4581 135DOPC H2X 9432 11.180 7.460 7.653 -3.1981 0.5559 2.3180 135DOPC H2Y 9433 11.330 7.441 7.755 1.0337 -2.7890 -1.0124 135DOPC C23 9434 10.843 7.628 7.585 -0.5906 0.6567 -0.6742 135DOPC H3R 9435 10.763 7.692 7.627 0.1519 0.2730 1.4553 135DOPC H3S 9436 10.882 7.560 7.664 -2.0404 -0.6771 -1.0405 135DOPC C24 9437 10.770 7.547 7.476 -0.7524 0.2090 -0.2115 135DOPC H4R 9438 10.692 7.605 7.422 -1.1008 0.7718 0.8705 135DOPC H4S 9439 10.726 7.466 7.538 1.5531 0.1074 1.4249 135DOPC C25 9440 10.860 7.474 7.372 0.9011 0.5162 0.5437 135DOPC H5R 9441 10.933 7.402 7.415 -0.7310 -2.5854 -1.4605 135DOPC H5S 9442 10.912 7.547 7.307 1.3543 0.8830 1.3048 135DOPC C26 9443 10.780 7.399 7.261 -0.3269 1.0283 0.1971 135DOPC H6R 9444 10.714 7.318 7.298 -0.2278 1.0405 0.4019 135DOPC H6S 9445 10.864 7.356 7.202 -1.6878 -0.8066 -0.4854 135DOPC C27 9446 10.699 7.491 7.169 -0.2214 -0.5594 -0.2960 135DOPC H7R 9447 10.760 7.583 7.157 2.3822 -1.5290 3.4076 135DOPC H7S 9448 10.605 7.529 7.214 0.3274 -1.1636 1.4814 135DOPC C28 9449 10.680 7.437 7.029 0.2335 1.1739 -0.9349 135DOPC H8R 9450 10.604 7.505 6.984 0.3700 0.7568 -1.8009 135DOPC H8S 9451 10.623 7.342 7.042 0.9328 1.0237 1.4770 135DOPC C29 9452 10.791 7.417 6.929 0.1967 -0.3057 -0.1793 135DOPC H9R 9453 10.870 7.492 6.944 0.2154 -0.3949 0.1875 135DOPC C210 9454 10.797 7.336 6.818 0.6410 -0.1575 -0.4274 135DOPC H10R 9455 10.884 7.340 6.752 -0.0603 -1.7540 -1.5166 135DOPC C211 9456 10.688 7.243 6.777 0.5042 0.1319 -0.3509 135DOPC H11R 9457 10.590 7.260 6.826 0.2950 0.1028 -0.7466 135DOPC H11S 9458 10.705 7.137 6.805 -0.1120 0.3455 0.8863 135DOPC C212 9459 10.661 7.254 6.621 0.4744 -0.5337 -0.5276 135DOPC H12R 9460 10.572 7.195 6.588 0.7429 0.0536 -2.4111 135DOPC H12S 9461 10.748 7.217 6.562 1.7126 0.2634 0.7588 135DOPC C213 9462 10.634 7.395 6.577 -0.3995 -0.0116 0.1536 135DOPC H13R 9463 10.712 7.468 6.608 -0.8190 0.2405 0.6164 135DOPC H13S 9464 10.545 7.426 6.635 1.5145 0.1747 3.2194 135DOPC C214 9465 10.596 7.413 6.425 0.1455 0.0959 -0.1089 135DOPC H14R 9466 10.526 7.329 6.402 -1.9817 1.1391 2.1401 135DOPC H14S 9467 10.695 7.399 6.377 0.3723 -0.3127 0.4590 135DOPC C215 9468 10.545 7.551 6.394 0.3936 -0.0759 -0.7964 135DOPC H15R 9469 10.621 7.622 6.434 -1.7706 0.7327 2.3040 135DOPC H15S 9470 10.459 7.573 6.461 1.0690 -0.2937 0.1675 135DOPC C216 9471 10.518 7.566 6.249 -0.5938 -0.6577 -0.0849 135DOPC H16R 9472 10.616 7.548 6.199 -1.2779 -0.2545 -1.6476 135DOPC H16S 9473 10.503 7.676 6.238 1.2309 -0.2583 0.9872 135DOPC C217 9474 10.399 7.487 6.197 0.6957 0.1086 -0.0024 135DOPC H17R 9475 10.313 7.507 6.265 0.3547 2.3783 -1.0017 135DOPC H17S 9476 10.432 7.382 6.208 0.6485 0.3102 2.7510 135DOPC C218 9477 10.360 7.525 6.054 0.5824 -0.5735 0.0473 135DOPC H18R 9478 10.275 7.460 6.023 1.0809 -1.8704 1.2770 135DOPC H18S 9479 10.449 7.514 5.989 1.1922 -2.3736 1.1141 135DOPC H18T 9480 10.331 7.632 6.061 0.2162 -0.7460 1.5923 135DOPC C33 9481 11.232 7.263 7.740 0.2312 -0.4196 -0.2559 135DOPC H3X 9482 11.131 7.227 7.767 -0.2516 1.3651 0.4614 135DOPC H3Y 9483 11.293 7.237 7.829 -1.0459 0.9431 1.0676 135DOPC C34 9484 11.274 7.201 7.610 0.0398 0.8213 -0.4578 135DOPC H4X 9485 11.296 7.092 7.609 1.5063 1.0572 -2.8902 135DOPC H4Y 9486 11.365 7.248 7.565 1.3855 -1.3239 -0.1111 135DOPC C35 9487 11.161 7.216 7.504 0.0984 0.3238 -0.0815 135DOPC H5X 9488 11.132 7.322 7.493 0.6431 0.8179 2.5851 135DOPC H5Y 9489 11.074 7.159 7.543 1.3050 -2.4347 -1.1069 135DOPC C36 9490 11.206 7.156 7.364 0.5004 -0.0516 -0.9476 135DOPC H6X 9491 11.302 7.211 7.353 -0.9079 3.1157 1.0482 135DOPC H6Y 9492 11.239 7.051 7.373 0.5457 0.0741 0.6910 135DOPC C37 9493 11.106 7.189 7.249 0.1347 0.9338 0.0399 135DOPC H7X 9494 11.011 7.144 7.283 1.0147 -0.3963 0.8463 135DOPC H7Y 9495 11.081 7.297 7.240 -0.3371 0.6326 -3.0517 135DOPC C38 9496 11.140 7.140 7.108 -0.2531 0.1743 -0.3472 135DOPC H8X 9497 11.223 7.201 7.069 1.5243 -1.3770 0.8118 135DOPC H8Y 9498 11.044 7.149 7.053 -0.2621 0.9701 -0.2096 135DOPC C39 9499 11.174 6.990 7.112 -0.4911 0.7341 -0.1225 135DOPC H9X 9500 11.212 6.945 7.205 0.7886 1.2129 -0.3950 135DOPC C310 9501 11.163 6.913 7.004 -0.5528 -0.3373 0.1473 135DOPC H10X 9502 11.189 6.807 7.017 1.7154 0.2796 1.2396 135DOPC C311 9503 11.103 6.954 6.867 -0.1529 0.6324 0.2338 135DOPC H11X 9504 11.186 6.986 6.801 1.1190 0.1738 1.5640 135DOPC H11Y 9505 11.020 7.029 6.872 -0.4661 0.2592 0.7908 135DOPC C312 9506 11.047 6.822 6.816 0.3070 -0.1274 -0.1745 135DOPC H12X 9507 10.961 6.791 6.879 0.0004 1.6896 0.3626 135DOPC H12Y 9508 11.122 6.740 6.812 0.6035 0.1329 0.0568 135DOPC C313 9509 11.003 6.839 6.671 0.1107 -0.2615 0.1089 135DOPC H13X 9510 10.924 6.917 6.668 -0.7267 -1.1079 -0.3785 135DOPC H13Y 9511 11.093 6.882 6.621 -0.8812 2.0529 0.1742 135DOPC C314 9512 10.967 6.703 6.611 0.7227 -0.5298 0.3356 135DOPC H14X 9513 11.039 6.626 6.645 1.3207 -1.2140 -2.2605 135DOPC H14Y 9514 10.866 6.674 6.647 -0.1133 -0.0084 -1.4717 135DOPC C315 9515 10.971 6.695 6.461 0.1577 -0.0947 -0.3414 135DOPC H15X 9516 10.913 6.785 6.429 -1.4410 -1.4505 -1.4602 135DOPC H15Y 9517 10.906 6.614 6.421 3.0620 -1.6733 -2.2065 135DOPC C316 9518 11.111 6.703 6.399 -0.6164 -0.0527 -0.9680 135DOPC H16X 9519 11.187 6.753 6.462 -0.8942 -0.5076 -0.2660 135DOPC H16Y 9520 11.143 6.600 6.372 -1.2981 -0.7605 0.7983 135DOPC C317 9521 11.121 6.782 6.267 0.6057 -0.0819 -0.0972 135DOPC H17X 9522 11.047 6.735 6.199 -2.1773 1.1494 1.8832 135DOPC H17Y 9523 11.094 6.889 6.284 1.3247 -0.0256 0.7537 135DOPC C318 9524 11.266 6.778 6.223 0.2250 0.2570 0.0114 135DOPC H18X 9525 11.297 6.841 6.137 1.3670 -1.4683 -0.8922 135DOPC H18Y 9526 11.337 6.812 6.302 0.0998 -0.8912 0.6356 135DOPC H18Z 9527 11.293 6.673 6.199 -5.3811 -1.4071 -0.4181 136DOPC N 9528 5.826 1.341 8.040 0.2899 -0.0517 -0.0120 136DOPC C12 9529 5.690 1.365 7.989 -0.1703 -0.2685 0.4476 136DOPC H12A 9530 5.686 1.449 7.922 -0.6775 -0.1722 0.5936 136DOPC H12B 9531 5.633 1.400 8.074 2.4147 -1.0907 2.6565 136DOPC C13 9532 5.930 1.330 7.933 0.5349 -0.6869 0.0944 136DOPC H13A 9533 5.946 1.429 7.895 -1.7923 0.1414 1.1020 136DOPC H13B 9534 6.022 1.283 7.967 0.9256 1.3583 2.0930 136DOPC H13C 9535 5.888 1.275 7.850 -0.7054 1.1690 -0.5733 136DOPC C14 9536 5.838 1.209 8.106 0.6421 -0.4383 0.2784 136DOPC H14A 9537 5.937 1.175 8.134 1.1461 0.5407 -0.2819 136DOPC H14B 9538 5.774 1.210 8.193 -0.2897 -1.0215 -0.3905 136DOPC H14C 9539 5.796 1.135 8.040 0.6083 -0.4253 0.2845 136DOPC C15 9540 5.875 1.446 8.134 -0.1178 -0.4207 -0.2541 136DOPC H15A 9541 5.894 1.544 8.092 -0.0405 0.0522 0.8680 136DOPC H15B 9542 5.962 1.406 8.185 0.7793 -1.7059 -2.6080 136DOPC H15C 9543 5.799 1.469 8.207 0.3517 -0.2278 0.1773 136DOPC C11 9544 5.627 1.242 7.917 -0.1671 -0.8013 -0.1235 136DOPC H11A 9545 5.541 1.295 7.870 0.1096 -0.1962 0.0437 136DOPC H11B 9546 5.695 1.208 7.835 0.3212 -1.8869 0.7077 136DOPC P 9547 5.434 1.107 8.020 0.2337 0.4845 0.3046 136DOPC O13 9548 5.392 1.227 8.093 0.5060 0.1853 -0.5581 136DOPC O14 9549 5.415 0.975 8.087 0.1747 -0.1598 0.7364 136DOPC O12 9550 5.595 1.133 8.000 0.4426 -0.0352 -0.2225 136DOPC O11 9551 5.381 1.101 7.874 0.2118 -0.2643 0.3627 136DOPC C1 9552 5.400 0.988 7.797 0.4679 0.1411 -0.0510 136DOPC HA 9553 5.397 0.889 7.847 0.1973 -0.5285 -1.3326 136DOPC HB 9554 5.499 0.998 7.746 -0.4641 -0.0459 -2.0112 136DOPC C2 9555 5.292 0.978 7.684 -0.4561 -0.7614 -0.0859 136DOPC HS 9556 5.310 0.884 7.628 1.0804 -0.6948 0.2778 136DOPC O21 9557 5.300 1.088 7.591 -0.0344 -0.3842 -0.5281 136DOPC C21 9558 5.408 1.068 7.510 -0.2257 -0.2229 0.1503 136DOPC O22 9559 5.474 0.961 7.497 -0.1655 -0.2425 -0.5712 136DOPC C22 9560 5.436 1.196 7.428 -0.2914 -0.8542 0.4544 136DOPC H2R 9561 5.341 1.248 7.404 -0.8231 -3.3455 -3.7523 136DOPC H2S 9562 5.479 1.158 7.333 -0.7562 1.3289 -0.6881 136DOPC C3 9563 5.160 0.965 7.751 0.8258 0.3190 -0.0892 136DOPC HX 9564 5.154 1.066 7.799 1.4811 0.7604 -0.9060 136DOPC HY 9565 5.157 0.880 7.822 0.6885 -0.6539 -1.2288 136DOPC O31 9566 5.051 0.959 7.653 -0.0108 -0.5444 0.3921 136DOPC C31 9567 4.933 0.928 7.703 -0.7300 0.0345 -0.1897 136DOPC O32 9568 4.917 0.925 7.826 0.1513 -0.0830 -0.4880 136DOPC C32 9569 4.824 0.914 7.598 0.1840 -0.7614 0.4392 136DOPC H2X 9570 4.725 0.947 7.637 0.3486 -0.7315 0.8337 136DOPC H2Y 9571 4.857 0.972 7.509 -1.2209 -1.6026 -0.6860 136DOPC C23 9572 5.535 1.290 7.504 0.1240 -0.1685 0.2622 136DOPC H3R 9573 5.496 1.291 7.609 -0.8046 1.2978 -0.0741 136DOPC H3S 9574 5.526 1.394 7.468 -2.7057 -0.4990 -0.1990 136DOPC C24 9575 5.677 1.237 7.496 -0.6151 -0.2574 0.3022 136DOPC H4R 9576 5.707 1.232 7.389 -1.3758 1.4105 -0.0183 136DOPC H4S 9577 5.672 1.138 7.547 1.3612 0.7884 2.7717 136DOPC C25 9578 5.777 1.330 7.562 0.8468 0.8732 0.2913 136DOPC H5R 9579 5.758 1.346 7.671 -0.0373 1.0370 0.1208 136DOPC H5S 9580 5.753 1.424 7.508 -1.9760 -0.5029 -1.0963 136DOPC C26 9581 5.919 1.290 7.526 -0.2285 -0.2420 0.0228 136DOPC H6R 9582 5.901 1.218 7.443 -0.5444 -1.9142 1.4834 136DOPC H6S 9583 5.971 1.238 7.610 -1.1573 0.8082 1.2833 136DOPC C27 9584 6.004 1.392 7.454 -0.4608 0.3874 0.2191 136DOPC H7R 9585 6.030 1.477 7.521 -0.6140 0.3454 0.3315 136DOPC H7S 9586 5.936 1.440 7.380 0.3727 0.2240 -0.6658 136DOPC C28 9587 6.130 1.333 7.387 -0.2253 -0.4750 0.4195 136DOPC H8R 9588 6.102 1.245 7.325 -0.0092 0.5909 -1.2547 136DOPC H8S 9589 6.210 1.301 7.457 -1.4632 0.9735 2.5959 136DOPC C29 9590 6.193 1.447 7.309 -0.8036 0.4656 -0.2495 136DOPC H9R 9591 6.203 1.539 7.368 -1.5016 -0.3722 1.2243 136DOPC C210 9592 6.190 1.457 7.173 0.8542 -0.1382 0.2722 136DOPC H10R 9593 6.213 1.553 7.126 -3.9279 0.9834 -0.3229 136DOPC C211 9594 6.136 1.351 7.076 -0.2064 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136DOPC H6X 9629 4.630 0.496 7.211 -1.0332 0.7762 -0.4052 136DOPC H6Y 9630 4.600 0.678 7.202 1.3940 0.3281 -3.5237 136DOPC C37 9631 4.806 0.615 7.146 0.0566 -0.1418 0.1675 136DOPC H7X 9632 4.854 0.708 7.183 -1.0594 0.0578 1.1620 136DOPC H7Y 9633 4.864 0.521 7.164 2.9823 1.5324 0.1640 136DOPC C38 9634 4.771 0.622 6.997 -0.3120 -0.5735 -0.2506 136DOPC H8X 9635 4.731 0.726 6.989 1.1596 -0.0853 -1.8919 136DOPC H8Y 9636 4.682 0.560 6.974 -1.2296 1.2130 -1.7516 136DOPC C39 9637 4.887 0.609 6.903 -0.5353 -0.3420 0.5316 136DOPC H9X 9638 4.962 0.690 6.906 1.0852 -1.5495 -2.7241 136DOPC C310 9639 4.904 0.504 6.816 -0.2443 0.1461 0.0487 136DOPC H10X 9640 4.984 0.509 6.741 -2.7911 0.6738 -2.8385 136DOPC C311 9641 4.830 0.378 6.816 0.6239 0.0646 -0.2350 136DOPC H11X 9642 4.768 0.374 6.908 2.1066 1.0930 0.8517 136DOPC H11Y 9643 4.900 0.292 6.820 -0.3477 -0.7461 -0.2100 136DOPC C312 9644 4.747 0.334 6.692 -0.8219 0.2728 -0.0976 136DOPC H12X 9645 4.669 0.410 6.668 -0.5869 0.2995 -0.7999 136DOPC H12Y 9646 4.685 0.244 6.709 0.9074 -0.8687 0.4015 136DOPC C313 9647 4.826 0.291 6.566 -0.9775 -0.2334 0.0483 136DOPC H13X 9648 4.901 0.369 6.538 -1.0965 -0.0707 0.1818 136DOPC H13Y 9649 4.877 0.197 6.594 -0.1207 0.6573 1.5851 136DOPC C314 9650 4.731 0.269 6.448 0.5341 -0.1974 0.7143 136DOPC H14X 9651 4.674 0.176 6.469 0.2757 -0.1893 0.0650 136DOPC H14Y 9652 4.643 0.336 6.441 0.5262 -0.2053 0.7335 136DOPC C315 9653 4.792 0.262 6.304 0.0525 0.5797 -0.5532 136DOPC H15X 9654 4.837 0.364 6.303 0.5497 0.4124 1.4819 136DOPC H15Y 9655 4.714 0.233 6.230 0.4241 0.5290 -0.9314 136DOPC C316 9656 4.897 0.154 6.290 0.7739 -0.3444 0.0902 136DOPC H16X 9657 4.943 0.164 6.189 1.3812 -0.1921 0.3780 136DOPC H16Y 9658 4.979 0.172 6.363 1.9526 0.3662 -1.3580 136DOPC C317 9659 4.838 11.930 6.303 0.1501 0.9767 -0.0261 136DOPC H17X 9660 4.831 11.898 6.409 -1.6143 -0.4392 -0.5165 136DOPC H17Y 9661 4.735 11.920 6.263 1.2185 0.9782 -3.0536 136DOPC C318 9662 4.944 11.836 6.229 0.1057 0.3040 -0.1706 136DOPC H18X 9663 5.033 11.833 6.295 1.1825 0.6530 -1.5830 136DOPC H18Y 9664 4.913 11.731 6.210 1.6973 -0.1759 -0.2551 136DOPC H18Z 9665 4.978 11.887 6.137 -0.1164 -1.4700 -1.2751 137DOPC N 9666 8.121 3.263 8.711 0.1702 0.1905 -0.0755 137DOPC C12 9667 8.010 3.368 8.698 -0.1468 -0.0910 -0.1104 137DOPC H12A 9668 8.055 3.465 8.702 0.2700 -0.3363 2.5121 137DOPC H12B 9669 7.943 3.357 8.782 -1.5574 2.0662 -0.8831 137DOPC C13 9670 8.186 3.292 8.847 -0.1852 -0.1328 0.4938 137DOPC H13A 9671 8.267 3.223 8.865 -0.9937 -1.9165 -2.0833 137DOPC H13B 9672 8.212 3.396 8.854 -1.8962 0.4641 -1.0341 137DOPC H13C 9673 8.109 3.266 8.918 1.6669 -0.6908 2.4083 137DOPC C14 9674 8.228 3.273 8.604 0.0319 0.0302 -0.3603 137DOPC H14A 9675 8.258 3.376 8.592 1.4430 -0.1164 1.5210 137DOPC H14B 9676 8.310 3.205 8.623 1.2530 1.4116 -0.4881 137DOPC H14C 9677 8.195 3.240 8.507 2.6153 -2.2068 -0.6157 137DOPC C15 9678 8.068 3.122 8.711 0.1401 -0.0564 -0.2757 137DOPC H15A 9679 8.141 3.044 8.693 0.3427 -0.1599 0.9346 137DOPC H15B 9680 7.994 3.129 8.632 1.7825 0.6592 -1.8146 137DOPC H15C 9681 8.015 3.097 8.802 -0.0816 0.6420 -0.2027 137DOPC C11 9682 7.931 3.363 8.565 0.8144 0.4746 0.3778 137DOPC H11A 9683 7.882 3.459 8.537 0.5315 0.7521 1.7392 137DOPC H11B 9684 8.006 3.339 8.487 0.7624 0.8800 0.2035 137DOPC P 9685 7.699 3.259 8.634 0.1326 0.1839 0.0285 137DOPC O13 9686 7.711 3.334 8.759 0.3044 0.0390 -0.7878 137DOPC O14 9687 7.655 3.121 8.655 -0.4389 -0.3987 0.0454 137DOPC O12 9688 7.837 3.254 8.563 -0.8460 0.3919 0.1962 137DOPC O11 9689 7.593 3.329 8.539 -0.7653 0.2202 0.4652 137DOPC C1 9690 7.537 3.270 8.418 0.6330 0.2197 -0.7949 137DOPC HA 9691 7.454 3.338 8.391 -1.0208 -0.9481 1.0431 137DOPC HB 9692 7.500 3.165 8.417 0.5272 0.2198 0.9298 137DOPC C2 9693 7.636 3.276 8.294 -0.0206 0.7245 0.0333 137DOPC HS 9694 7.723 3.211 8.318 -0.9950 -0.2683 1.0153 137DOPC O21 9695 7.667 3.413 8.275 -0.3246 -0.1406 -0.6414 137DOPC C21 9696 7.781 3.446 8.223 -0.9082 0.0255 0.7156 137DOPC O22 9697 7.874 3.372 8.204 -0.1148 0.0266 0.4514 137DOPC C22 9698 7.787 3.597 8.207 0.1363 -0.1302 -0.1810 137DOPC H2R 9699 7.846 3.642 8.290 1.7760 -0.2962 -1.2142 137DOPC H2S 9700 7.685 3.641 8.211 0.7256 1.7917 -3.2180 137DOPC C3 9701 7.571 3.229 8.160 -0.4752 -0.1103 -0.4026 137DOPC HX 9702 7.549 3.122 8.183 0.0739 -0.0417 0.5139 137DOPC HY 9703 7.639 3.239 8.073 -0.7577 -0.8886 -0.7252 137DOPC O31 9704 7.450 3.298 8.143 0.2627 0.0646 0.4401 137DOPC C31 9705 7.364 3.248 8.057 0.2621 0.1806 -0.2392 137DOPC O32 9706 7.378 3.146 7.992 -0.5209 -0.0675 -0.3086 137DOPC C32 9707 7.241 3.339 8.041 0.8434 -0.4131 0.1859 137DOPC H2X 9708 7.205 3.372 8.140 -2.2623 -0.2907 -0.8845 137DOPC H2Y 9709 7.280 3.427 7.984 -0.9043 -0.9371 -1.9668 137DOPC C23 9710 7.850 3.634 8.076 0.0757 -0.3057 0.0978 137DOPC H3R 9711 7.948 3.581 8.075 -1.4536 -3.4444 1.5703 137DOPC H3S 9712 7.850 3.744 8.064 1.1014 0.0336 2.5667 137DOPC C24 9713 7.770 3.579 7.955 -0.4132 0.0075 0.3210 137DOPC H4R 9714 7.666 3.617 7.966 -0.2383 0.6975 -0.3066 137DOPC H4S 9715 7.765 3.470 7.939 2.2282 -0.0680 -0.5075 137DOPC C25 9716 7.819 3.639 7.817 -0.3871 0.2414 0.0899 137DOPC H5R 9717 7.929 3.635 7.825 -0.3928 2.2344 2.1820 137DOPC H5S 9718 7.801 3.749 7.815 0.8151 0.4563 0.3212 137DOPC C26 9719 7.754 3.569 7.700 0.1688 -0.3367 1.0810 137DOPC H6R 9720 7.646 3.596 7.697 0.0810 -0.7682 -0.1572 137DOPC H6S 9721 7.766 3.459 7.706 0.4132 -0.3840 -0.0381 137DOPC C27 9722 7.828 3.610 7.579 -0.1225 0.1053 0.0631 137DOPC H7R 9723 7.929 3.564 7.589 -0.0617 0.6143 2.3186 137DOPC H7S 9724 7.827 3.721 7.572 -0.3051 0.0655 -0.6252 137DOPC C28 9725 7.753 3.571 7.446 0.3371 0.0988 0.0781 137DOPC H8R 9726 7.736 3.461 7.458 1.2434 0.1131 1.9115 137DOPC H8S 9727 7.825 3.579 7.362 -0.8860 2.2087 -0.8400 137DOPC C29 9728 7.628 3.642 7.412 -0.0013 0.2439 -0.0031 137DOPC H9R 9729 7.540 3.620 7.474 -0.0554 0.0445 -0.1492 137DOPC C210 9730 7.614 3.744 7.329 0.6003 0.2407 -0.2751 137DOPC H10R 9731 7.522 3.803 7.341 -0.5555 -1.2481 -1.4007 137DOPC C211 9732 7.728 3.806 7.246 -0.4065 -0.2818 0.0298 137DOPC H11R 9733 7.742 3.749 7.152 -0.3464 1.5690 -1.1261 137DOPC H11S 9734 7.821 3.798 7.307 1.3934 1.1379 -2.3189 137DOPC C212 9735 7.740 3.957 7.209 0.8734 -0.6280 -0.0444 137DOPC H12R 9736 7.711 4.022 7.295 0.4041 0.2290 -0.8313 137DOPC H12S 9737 7.667 3.966 7.127 0.3482 -0.2282 0.4581 137DOPC C213 9738 7.882 3.992 7.160 0.5830 0.1571 0.4684 137DOPC H13R 9739 7.920 3.899 7.111 0.1086 -0.7308 1.7173 137DOPC H13S 9740 7.945 3.999 7.251 1.2306 -2.4107 0.3097 137DOPC C214 9741 7.886 4.117 7.075 0.2937 -0.5066 -0.2401 137DOPC H14R 9742 7.993 4.146 7.071 -0.0060 0.9831 1.4910 137DOPC H14S 9743 7.836 4.204 7.122 -0.0576 0.1803 -1.8001 137DOPC C215 9744 7.824 4.109 6.934 -0.5228 -0.0557 -0.1150 137DOPC H15R 9745 7.713 4.110 6.939 -0.4958 -0.8362 1.8559 137DOPC H15S 9746 7.855 4.009 6.898 2.0115 0.2824 0.8971 137DOPC C216 9747 7.883 4.199 6.823 -0.2499 -0.5172 0.2524 137DOPC H16R 9748 7.989 4.177 6.800 0.6325 3.2019 -0.0003 137DOPC H16S 9749 7.876 4.301 6.867 0.8116 -1.0553 1.7570 137DOPC C217 9750 7.802 4.185 6.696 0.4924 0.2821 -0.5321 137DOPC H17R 9751 7.855 4.230 6.610 3.6419 -3.0124 -0.5245 137DOPC H17S 9752 7.703 4.235 6.710 0.3802 0.3805 -1.6228 137DOPC C218 9753 7.781 4.042 6.648 -0.3165 -0.7703 -0.4263 137DOPC H18R 9754 7.746 4.052 6.543 -0.9564 1.3576 -0.0558 137DOPC H18S 9755 7.707 3.988 6.712 1.3529 0.3758 2.7184 137DOPC H18T 9756 7.877 3.987 6.657 0.0530 -0.2612 -1.2256 137DOPC C33 9757 7.125 3.282 7.959 -1.0415 0.0360 0.4238 137DOPC H3X 9758 7.085 3.193 8.014 -1.7235 -0.1842 -0.3992 137DOPC H3Y 9759 7.150 3.258 7.854 0.2296 0.9361 0.5093 137DOPC C34 9760 7.007 3.372 7.943 0.6564 -0.3302 -0.1227 137DOPC H4X 9761 6.973 3.399 8.045 -0.6674 3.5943 -1.4168 137DOPC H4Y 9762 6.935 3.311 7.885 -1.0867 0.9088 0.6628 137DOPC C35 9763 7.035 3.503 7.868 0.0025 0.4639 0.1892 137DOPC H5X 9764 7.087 3.569 7.940 -0.9115 1.3436 0.0626 137DOPC H5Y 9765 6.944 3.563 7.847 -0.2922 0.6129 1.7661 137DOPC C36 9766 7.120 3.486 7.745 -0.0666 0.3814 0.0862 137DOPC H6X 9767 7.220 3.444 7.770 -0.5052 -0.9209 -0.2474 137DOPC H6Y 9768 7.074 3.412 7.675 1.3519 -1.4102 0.9533 137DOPC C37 9769 7.113 3.624 7.669 0.3060 0.2114 0.2601 137DOPC H7X 9770 7.007 3.657 7.660 0.3662 1.1307 2.2428 137DOPC H7Y 9771 7.176 3.693 7.729 1.6482 -1.4949 0.9037 137DOPC C38 9772 7.184 3.614 7.531 -0.6610 -0.2353 0.0431 137DOPC H8X 9773 7.282 3.564 7.545 -0.9493 -1.7666 -2.7124 137DOPC H8Y 9774 7.197 3.720 7.501 0.2318 0.3848 2.4089 137DOPC C39 9775 7.099 3.535 7.440 -0.1729 0.1465 -0.3956 137DOPC H9X 9776 6.997 3.574 7.429 0.2427 0.9660 -1.5552 137DOPC C310 9777 7.144 3.436 7.362 0.9821 0.3718 0.0716 137DOPC H10X 9778 7.066 3.397 7.294 1.4367 -0.4168 -0.0027 137DOPC C311 9779 7.282 3.379 7.342 -0.0844 -0.0288 0.1027 137DOPC H11X 9780 7.307 3.393 7.235 1.2226 -0.3960 0.3382 137DOPC H11Y 9781 7.356 3.445 7.392 0.1281 0.2682 -0.5863 137DOPC C312 9782 7.318 3.226 7.384 -0.1089 -0.3770 0.1527 137DOPC H12X 9783 7.417 3.207 7.337 -0.6937 -0.6476 -1.0307 137DOPC H12Y 9784 7.242 3.163 7.332 -0.3982 -2.0496 2.4716 137DOPC C313 9785 7.333 3.198 7.535 0.2767 -0.4158 -0.2908 137DOPC H13X 9786 7.388 3.271 7.598 1.6348 -1.5852 -0.0699 137DOPC H13Y 9787 7.225 3.200 7.562 0.2554 1.5820 -0.4121 137DOPC C314 9788 7.393 3.059 7.567 -0.8905 -0.4907 0.3016 137DOPC H14X 9789 7.492 3.050 7.516 0.3386 -0.6338 2.5530 137DOPC H14Y 9790 7.412 3.049 7.676 -2.4403 -1.9889 0.4624 137DOPC C315 9791 7.294 2.946 7.541 0.0893 -0.0510 0.6690 137DOPC H15X 9792 7.294 2.943 7.430 -0.7777 -1.8832 0.6652 137DOPC H15Y 9793 7.190 2.961 7.576 -0.5374 0.6160 -1.3488 137DOPC C316 9794 7.348 2.809 7.593 0.2851 -0.8892 -0.2515 137DOPC H16X 9795 7.449 2.795 7.548 0.1718 -0.1735 -0.7338 137DOPC H16Y 9796 7.366 2.808 7.703 2.7625 -0.8519 -0.5988 137DOPC C317 9797 7.270 2.685 7.542 0.6274 -1.1337 -0.3141 137DOPC H17X 9798 7.161 2.695 7.560 0.4727 -0.5556 -1.4700 137DOPC H17Y 9799 7.281 2.663 7.434 2.9127 -3.9281 0.3733 137DOPC C318 9800 7.328 2.562 7.609 0.2961 0.3747 -0.5144 137DOPC H18X 9801 7.285 2.544 7.710 0.0523 -0.1493 -0.7078 137DOPC H18Y 9802 7.290 2.475 7.552 -1.0895 0.2381 0.5667 137DOPC H18Z 9803 7.439 2.576 7.614 0.3719 -0.5423 2.5333 138DOPC N 9804 8.341 5.791 8.808 0.2761 -0.1710 0.4295 138DOPC C12 9805 8.208 5.759 8.875 0.1540 -0.6055 -0.3880 138DOPC H12A 9806 8.196 5.838 8.947 2.2246 1.5523 -2.1971 138DOPC H12B 9807 8.225 5.665 8.924 1.9548 -0.3073 -0.3393 138DOPC C13 9808 8.331 5.909 8.716 0.0349 0.1411 -0.3537 138DOPC H13A 9809 8.268 5.882 8.633 1.1865 0.0905 -1.2398 138DOPC H13B 9810 8.292 5.998 8.765 -0.6349 -0.8394 0.9686 138DOPC H13C 9811 8.428 5.918 8.670 0.6614 -4.0240 -0.2204 138DOPC C14 9812 8.382 5.671 8.732 0.1065 0.1080 0.2907 138DOPC H14A 9813 8.388 5.587 8.800 2.4832 1.4048 1.8172 138DOPC H14B 9814 8.308 5.645 8.658 0.0078 2.4041 -0.4849 138DOPC H14C 9815 8.481 5.677 8.688 -0.7067 3.9976 -1.4103 138DOPC C15 9816 8.448 5.821 8.908 0.0983 -0.1434 -0.1017 138DOPC H15A 9817 8.538 5.857 8.860 0.0881 0.6474 0.4486 138DOPC H15B 9818 8.471 5.733 8.966 -1.1113 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C22 9836 8.176 5.390 8.108 -0.1214 -0.0861 0.1680 138DOPC H2R 9837 8.210 5.322 8.188 -3.9624 -1.6061 0.7238 138DOPC H2S 9838 8.265 5.450 8.077 0.2013 -0.5888 0.1198 138DOPC C3 9839 7.961 5.774 8.132 -0.0283 -0.1843 -0.7340 138DOPC HX 9840 8.038 5.848 8.104 0.4360 -0.8448 -1.2137 138DOPC HY 9841 7.872 5.826 8.174 0.0075 -0.1646 -0.6833 138DOPC O31 9842 7.927 5.691 8.024 -0.8347 0.1550 0.7822 138DOPC C31 9843 7.884 5.759 7.919 -0.1372 -0.9701 0.0495 138DOPC O32 9844 7.859 5.881 7.918 -0.0974 0.3245 0.0738 138DOPC C32 9845 7.877 5.671 7.802 0.1468 0.5555 0.2560 138DOPC H2X 9846 7.978 5.676 7.755 0.5266 -3.1737 0.3769 138DOPC H2Y 9847 7.879 5.565 7.832 1.5176 -0.6473 -3.4516 138DOPC C23 9848 8.114 5.309 7.995 -0.4963 0.2295 -0.5959 138DOPC H3R 9849 8.018 5.273 8.038 -0.6095 -0.0396 -1.0678 138DOPC H3S 9850 8.176 5.219 7.975 -0.1745 0.1203 0.7427 138DOPC C24 9851 8.097 5.385 7.869 0.1979 -0.4071 0.5029 138DOPC H4R 9852 8.189 5.427 7.823 -0.2651 -0.3863 -0.4217 138DOPC H4S 9853 8.038 5.477 7.888 0.7024 -0.1236 0.7016 138DOPC C25 9854 8.021 5.311 7.760 0.2089 -0.3578 0.2106 138DOPC H5R 9855 7.915 5.343 7.751 -0.0961 -1.5915 -0.6814 138DOPC H5S 9856 8.022 5.200 7.765 -0.2202 -0.4506 -1.3824 138DOPC C26 9857 8.093 5.338 7.622 0.0684 -0.3542 0.3122 138DOPC H6R 9858 8.060 5.254 7.557 0.4036 1.1179 -1.8724 138DOPC H6S 9859 8.203 5.331 7.639 0.0492 -3.5716 -0.2397 138DOPC C27 9860 8.051 5.469 7.555 -0.2827 0.4411 0.3507 138DOPC H7R 9861 8.079 5.556 7.618 -1.7950 0.7856 0.6003 138DOPC H7S 9862 7.941 5.456 7.555 -0.3364 0.7722 -1.2192 138DOPC C28 9863 8.119 5.492 7.422 -0.5029 -0.0966 0.6495 138DOPC H8R 9864 8.073 5.581 7.375 -0.2415 -1.2207 -1.8975 138DOPC H8S 9865 8.093 5.407 7.355 -1.4240 0.6548 0.0409 138DOPC C29 9866 8.266 5.531 7.427 0.1666 0.3143 0.8935 138DOPC H9R 9867 8.305 5.555 7.527 0.1463 -1.1168 1.2668 138DOPC C210 9868 8.348 5.546 7.322 -0.1105 -0.2219 0.3124 138DOPC H10R 9869 8.454 5.557 7.347 -0.3052 -0.0776 1.1069 138DOPC C211 9870 8.303 5.513 7.184 -0.0783 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-1.1568 -1.1521 138DOPC C217 9888 8.210 5.772 6.464 -0.1174 -0.2043 0.4267 138DOPC H17R 9889 8.138 5.837 6.409 -1.3334 0.7908 3.0623 138DOPC H17S 9890 8.185 5.668 6.432 -1.2854 0.5698 -1.3034 138DOPC C218 9891 8.357 5.801 6.410 -0.8107 0.5193 0.4051 138DOPC H18R 9892 8.361 5.780 6.301 -0.1753 0.5225 0.4207 138DOPC H18S 9893 8.430 5.724 6.444 -0.3837 -0.1114 -1.7391 138DOPC H18T 9894 8.397 5.903 6.429 0.2092 0.3409 -0.6190 138DOPC C33 9895 7.774 5.694 7.695 1.3689 0.6556 0.1090 138DOPC H3X 9896 7.800 5.639 7.602 0.5631 1.9903 -0.9434 138DOPC H3Y 9897 7.781 5.802 7.670 -0.2616 0.6876 -0.3695 138DOPC C34 9898 7.622 5.662 7.734 -0.5119 0.1639 -0.0333 138DOPC H4X 9899 7.591 5.724 7.821 -0.3907 0.7907 -0.4264 138DOPC H4Y 9900 7.606 5.558 7.769 -1.8046 0.4346 0.2534 138DOPC C35 9901 7.526 5.687 7.618 0.1477 0.0894 0.2051 138DOPC H5X 9902 7.573 5.767 7.555 -1.4892 0.3870 -0.6797 138DOPC H5Y 9903 7.431 5.736 7.648 -0.2825 -0.0489 -0.8902 138DOPC C36 9904 7.502 5.569 7.520 1.0301 -0.2208 -0.0521 138DOPC H6X 9905 7.603 5.542 7.481 2.2199 -0.1657 2.7344 138DOPC H6Y 9906 7.464 5.485 7.582 -0.2781 -0.1205 -0.6889 138DOPC C37 9907 7.393 5.594 7.405 -0.4465 0.1587 -0.2038 138DOPC H7X 9908 7.396 5.508 7.335 4.8514 0.1366 -0.3481 138DOPC H7Y 9909 7.295 5.595 7.457 0.0283 -2.3171 0.8531 138DOPC C38 9910 7.431 5.724 7.322 -0.2061 -0.2538 0.3770 138DOPC H8X 9911 7.525 5.709 7.264 -1.0985 -0.0780 -1.1826 138DOPC H8Y 9912 7.437 5.809 7.393 -0.2103 2.3217 -2.5153 138DOPC C39 9913 7.327 5.763 7.218 -0.2455 -0.2233 0.1783 138DOPC H9X 9914 7.260 5.844 7.251 -0.0198 0.1184 -0.1949 138DOPC C310 9915 7.314 5.719 7.096 -0.5195 -0.0694 0.2172 138DOPC H10X 9916 7.249 5.774 7.027 0.6224 -0.1555 -0.9699 138DOPC C311 9917 7.403 5.618 7.038 -0.7202 0.3747 -0.1409 138DOPC H11X 9918 7.392 5.522 7.093 -0.8679 1.1378 1.1938 138DOPC H11Y 9919 7.505 5.657 7.060 -1.1959 -0.0607 3.3095 138DOPC C312 9920 7.387 5.594 6.884 -0.3025 -0.8782 -0.2308 138DOPC H12X 9921 7.379 5.686 6.822 -0.4423 -0.5747 0.2285 138DOPC H12Y 9922 7.284 5.554 6.883 -0.2512 -1.0655 0.8676 138DOPC C313 9923 7.480 5.486 6.825 -0.2968 0.6101 -0.9167 138DOPC H13X 9924 7.581 5.493 6.872 0.1585 -0.4873 -1.6818 138DOPC H13Y 9925 7.444 5.386 6.856 -0.3770 1.6479 2.8719 138DOPC C314 9926 7.503 5.490 6.673 -0.2550 0.5950 0.4818 138DOPC H14X 9927 7.462 5.584 6.630 0.1881 0.3321 -0.5379 138DOPC H14Y 9928 7.612 5.503 6.657 -0.0100 -0.3127 1.2792 138DOPC C315 9929 7.446 5.376 6.586 -0.3525 -0.3154 0.3717 138DOPC H15X 9930 7.337 5.366 6.606 -0.8591 -0.4164 -2.0729 138DOPC H15Y 9931 7.492 5.280 6.615 -2.4525 -2.0527 -1.6845 138DOPC C316 9932 7.463 5.394 6.435 0.2499 -1.0659 -0.1112 138DOPC H16X 9933 7.411 5.480 6.386 0.9078 -0.6822 -0.1500 138DOPC H16Y 9934 7.569 5.406 6.405 -0.3069 0.1045 -1.7379 138DOPC C317 9935 7.403 5.272 6.361 -0.1697 0.2950 -0.2875 138DOPC H17X 9936 7.307 5.248 6.413 -0.0514 0.6523 0.0991 138DOPC H17Y 9937 7.383 5.305 6.257 0.2735 0.8917 -0.1831 138DOPC C318 9938 7.484 5.138 6.376 0.7958 -1.0967 0.5571 138DOPC H18X 9939 7.593 5.152 6.354 0.6321 -0.3834 0.1607 138DOPC H18Y 9940 7.470 5.095 6.477 3.7431 1.7954 2.3900 138DOPC H18Z 9941 7.450 5.070 6.295 -1.4271 -2.1563 2.2996 139DOPC N 9942 5.445 6.351 8.599 -0.1881 0.0758 -0.3141 139DOPC C12 9943 5.330 6.445 8.641 -0.4259 0.6524 0.9105 139DOPC H12A 9944 5.334 6.456 8.748 2.4909 1.1737 0.8302 139DOPC H12B 9945 5.238 6.403 8.602 -0.2413 0.7073 0.4037 139DOPC C13 9946 5.431 6.222 8.674 -0.6560 -0.3601 -0.6091 139DOPC H13A 9947 5.336 6.173 8.667 -1.2018 0.3037 1.4278 139DOPC H13B 9948 5.507 6.154 8.639 -1.5458 -1.6562 -0.0765 139DOPC H13C 9949 5.440 6.246 8.779 -1.1976 0.3212 -0.7097 139DOPC C14 9950 5.575 6.411 8.607 -0.1000 -0.1318 0.5735 139DOPC H14A 9951 5.645 6.338 8.571 2.2454 3.4099 -2.9345 139DOPC H14B 9952 5.603 6.501 8.553 1.3312 -1.2148 -0.5647 139DOPC H14C 9953 5.599 6.427 8.711 -0.1123 -1.0481 0.7203 139DOPC C15 9954 5.428 6.300 8.459 -0.8737 0.0672 0.0795 139DOPC H15A 9955 5.515 6.244 8.427 -1.3288 0.5060 -2.0584 139DOPC H15B 9956 5.422 6.377 8.384 0.5202 -0.6839 -0.8357 139DOPC H15C 9957 5.334 6.253 8.438 -1.6142 1.2966 0.5119 139DOPC C11 9958 5.345 6.585 8.575 0.4170 0.4084 0.2557 139DOPC H11A 9959 5.257 6.643 8.612 -1.7540 -2.2660 -0.4342 139DOPC H11B 9960 5.439 6.631 8.612 0.7980 1.1342 -1.5044 139DOPC P 9961 5.356 6.725 8.368 0.0258 -0.3135 -0.1933 139DOPC O13 9962 5.469 6.802 8.418 0.6615 0.2590 0.5779 139DOPC O14 9963 5.225 6.800 8.380 0.7708 0.4664 0.4570 139DOPC O12 9964 5.340 6.579 8.435 0.0354 0.4305 0.2673 139DOPC O11 9965 5.375 6.691 8.219 -0.3570 0.0568 0.2084 139DOPC C1 9966 5.400 6.559 8.162 0.4644 -0.6812 -0.4604 139DOPC HA 9967 5.330 6.481 8.199 1.2323 -1.1943 -0.0439 139DOPC HB 9968 5.494 6.515 8.202 0.1069 0.1429 1.3829 139DOPC C2 9969 5.384 6.562 8.004 -0.2524 -0.2650 0.1536 139DOPC HS 9970 5.371 6.460 7.963 1.5296 -0.2008 -0.6764 139DOPC O21 9971 5.500 6.634 7.948 0.6275 -0.2643 0.0035 139DOPC C21 9972 5.602 6.557 7.939 0.0351 0.5918 -0.4322 139DOPC O22 9973 5.619 6.445 7.990 -0.0126 0.3104 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H4S 9991 5.812 6.539 7.616 0.0502 -0.2612 0.5380 139DOPC C25 9992 6.015 6.451 7.665 -0.1774 -0.4456 0.5076 139DOPC H5R 9993 5.978 6.359 7.614 0.0977 0.3034 -1.1141 139DOPC H5S 9994 6.059 6.426 7.764 -0.5948 2.1915 1.4246 139DOPC C26 9995 6.121 6.527 7.585 0.1051 0.1975 0.0955 139DOPC H6R 9996 6.145 6.601 7.664 0.3719 0.2923 -0.0712 139DOPC H6S 9997 6.083 6.575 7.492 -1.0972 2.7568 1.8083 139DOPC C27 9998 6.246 6.445 7.556 -0.1360 0.1816 0.6716 139DOPC H7R 9999 6.225 6.387 7.463 -2.2882 1.5598 0.2107 139DOPC H7S10000 6.258 6.373 7.640 1.9264 -2.5205 -1.7165 139DOPC C2810001 6.374 6.529 7.551 0.7904 -0.4725 0.0157 139DOPC H8R10002 6.381 6.591 7.643 -1.4559 -0.4232 0.2109 139DOPC H8S10003 6.341 6.601 7.473 -1.0708 0.0913 1.2625 139DOPC C2910004 6.507 6.467 7.526 -1.2273 0.4979 0.2038 139DOPC H9R10005 6.513 6.368 7.573 -0.9458 1.0694 1.4068 139DOPC C21010006 6.602 6.513 7.446 -0.3674 0.4393 -0.0764 139DOPC H10R10007 6.689 6.446 7.440 0.4007 1.1648 2.0416 139DOPC C21110008 6.605 6.632 7.354 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192DOPC H7R17313 11.240 11.383 7.236 -0.9057 0.3186 -0.5525 192DOPC H7S17314 11.074 11.340 7.272 0.1192 1.1915 0.3328 192DOPC C2817315 11.170 11.247 7.092 0.2657 0.2276 0.1600 192DOPC H8R17316 11.132 11.143 7.090 1.6769 -0.3055 0.1072 192DOPC H8S17317 11.271 11.232 7.049 -0.6641 0.3845 -2.2266 192DOPC C2917318 11.090 11.328 6.987 -0.6362 -0.0621 0.7070 192DOPC H9R17319 10.983 11.342 7.005 -1.1042 -2.2343 -0.1114 192DOPC C21017320 11.140 11.382 6.875 -0.2771 0.4038 -0.6825 192DOPC H10R17321 11.064 11.421 6.806 -2.7173 -2.7034 -0.0115 192DOPC C21117322 11.286 11.398 6.830 -0.1033 0.6363 -0.5191 192DOPC H11R17323 11.351 11.376 6.917 0.3637 1.0004 -0.7704 192DOPC H11S17324 11.315 11.504 6.810 0.0315 0.3745 -1.7983 192DOPC C21217325 11.318 11.303 6.710 -0.4522 0.4060 -0.2072 192DOPC H12R17326 11.264 11.330 6.617 -2.1143 1.8149 1.1145 192DOPC H12S17327 11.281 11.201 6.733 2.0027 -1.0895 -2.3507 192DOPC C21317328 11.472 11.294 6.674 0.1279 0.1504 -0.1687 192DOPC H13R17329 11.489 11.205 6.609 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H18T17346 -0.043 11.704 6.374 1.0555 0.0285 -1.4002 192DOPC C3317347 10.763 10.980 7.472 0.0028 0.1446 0.2399 192DOPC H3X17348 10.653 10.992 7.478 0.2900 2.9703 0.8268 192DOPC H3Y17349 10.782 10.870 7.465 -1.7940 -0.1127 -1.1809 192DOPC C3417350 10.802 11.029 7.331 1.1298 -0.3242 0.3249 192DOPC H4X17351 10.735 10.975 7.260 0.7570 2.3548 -1.5162 192DOPC H4Y17352 10.905 11.021 7.289 0.2224 -0.9068 -1.9300 192DOPC C3517353 10.751 11.175 7.322 1.1555 -0.8278 -0.0235 192DOPC H5X17354 10.818 11.240 7.382 -0.2045 0.0395 0.6119 192DOPC H5Y17355 10.657 11.184 7.381 1.4308 -1.5497 0.5385 192DOPC C3617356 10.748 11.230 7.176 0.0607 0.0138 0.0540 192DOPC H6X17357 10.728 11.338 7.190 0.4871 0.2257 -0.8655 192DOPC H6Y17358 10.849 11.237 7.130 0.2924 3.1639 0.7988 192DOPC C3717359 10.646 11.169 7.085 0.2191 -0.4586 -0.7156 192DOPC H7X17360 10.665 11.062 7.064 -1.1491 -1.4959 2.6700 192DOPC H7Y17361 10.554 11.161 7.146 0.3166 0.8053 -0.3768 192DOPC C3817362 10.610 11.245 6.956 -0.3181 0.4277 -0.9859 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193DOPC C3817500 2.171 7.306 6.885 0.0504 -0.3453 0.6373 193DOPC H8X17501 2.103 7.255 6.813 -0.7765 1.0075 0.4169 193DOPC H8Y17502 2.248 7.232 6.916 -1.1134 -1.9015 -0.0225 193DOPC C3917503 2.227 7.429 6.824 0.5475 -0.3874 -0.6467 193DOPC H9X17504 2.221 7.526 6.875 -2.5981 -1.1893 0.7229 193DOPC C31017505 2.303 7.431 6.718 -0.0920 -0.7371 0.2093 193DOPC H10X17506 2.355 7.526 6.697 -2.6491 0.4146 -1.3539 193DOPC C31117507 2.348 7.316 6.632 -0.0144 0.5270 0.2989 193DOPC H11X17508 2.303 7.224 6.674 -0.5340 0.5138 -0.2801 193DOPC H11Y17509 2.458 7.300 6.620 -0.2346 -0.4493 -0.5719 193DOPC C31217510 2.309 7.328 6.478 0.3114 0.2525 -0.0913 193DOPC H12X17511 2.333 7.421 6.423 -0.9762 0.2200 -0.7530 193DOPC H12Y17512 2.199 7.319 6.466 0.3645 2.2812 -3.4083 193DOPC C31317513 2.366 7.215 6.398 1.0716 -0.1478 0.1240 193DOPC H13X17514 2.476 7.225 6.409 0.9296 0.4315 1.1526 193DOPC H13Y17515 2.334 7.122 6.449 -3.4935 1.6689 1.0644 193DOPC C31417516 2.329 7.227 6.246 -0.4446 0.0279 0.8114 193DOPC 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207DOPC H14X19449 10.588 10.147 6.284 0.0936 -0.0736 -0.2179 207DOPC H14Y19450 10.551 10.324 6.259 -0.2393 1.5415 2.3150 207DOPC C31519451 10.715 10.252 6.158 -0.1763 0.2443 -0.4614 207DOPC H15X19452 10.801 10.188 6.185 -0.9139 0.1166 1.7816 207DOPC H15Y19453 10.759 10.354 6.148 0.9798 -0.1517 0.3266 207DOPC C31619454 10.633 10.223 6.027 0.2220 0.1970 0.3467 207DOPC H16X19455 10.576 10.128 6.037 -1.1517 1.2219 3.4989 207DOPC H16Y19456 10.560 10.306 6.021 -1.0726 -0.5052 3.8018 207DOPC C31719457 10.723 10.228 5.902 -0.1401 0.9918 0.4070 207DOPC H17X19458 10.794 10.144 5.887 -0.8764 0.2270 1.0697 207DOPC H17Y19459 10.655 10.215 5.815 1.7465 -3.8612 -0.7145 207DOPC C31819460 10.793 10.353 5.884 -0.4256 -0.0295 -0.0795 207DOPC H18X19461 10.725 10.439 5.895 -0.5690 0.2905 -2.8055 207DOPC H18Y19462 10.865 10.368 5.967 -1.2194 -1.6926 0.9669 207DOPC H18Z19463 10.840 10.362 5.783 -0.0007 0.5785 0.1672 208DOPC N19464 2.001 0.027 8.541 -0.2536 -0.3884 0.3665 208DOPC C1219465 1.883 11.891 8.460 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208DOPC C2619517 2.426 11.235 7.620 -0.7057 -0.3646 -0.0075 208DOPC H6R19518 2.416 11.131 7.659 2.9200 -1.5357 -1.7207 208DOPC H6S19519 2.534 11.247 7.596 -0.9458 -1.7669 -2.0692 208DOPC C2719520 2.345 11.257 7.494 0.5879 0.0689 -0.3617 208DOPC H7R19521 2.241 11.255 7.535 1.1399 -0.4978 1.0474 208DOPC H7S19522 2.342 11.179 7.414 -3.4366 0.0036 -0.3974 208DOPC C2819523 2.362 11.396 7.425 -0.4282 0.1175 -0.0153 208DOPC H8R19524 2.340 11.467 7.507 -2.3863 -0.2237 -0.1920 208DOPC H8S19525 2.265 11.412 7.373 -1.8351 2.0747 2.9495 208DOPC C2919526 2.489 11.412 7.356 0.2465 1.2054 0.2279 208DOPC H9R19527 2.578 11.432 7.416 0.7315 -0.9917 0.3240 208DOPC C21019528 2.497 11.405 7.220 0.2542 0.0538 -0.3005 208DOPC H10R19529 2.595 11.443 7.187 0.8192 -0.6657 0.5132 208DOPC C21119530 2.397 11.375 7.108 -0.7409 -0.1956 0.0168 208DOPC H11R19531 2.296 11.362 7.154 -0.5655 0.5383 0.6340 208DOPC H11S19532 2.435 11.281 7.063 0.4860 0.6844 -0.8484 208DOPC C21219533 2.390 11.493 7.007 -0.1575 -0.2290 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6.668 1.7509 1.4290 1.6389 209DOPC H17S19688 4.117 7.810 6.632 -0.7815 -0.1561 0.6547 209DOPC C21819689 4.005 7.850 6.454 0.0643 0.2939 0.1854 209DOPC H18R19690 3.938 7.762 6.460 3.1512 -2.1767 0.7817 209DOPC H18S19691 4.085 7.811 6.387 -1.0120 -1.9589 0.1321 209DOPC H18T19692 3.950 7.927 6.395 0.7987 1.6351 1.2006 209DOPC C3319693 4.871 7.917 7.967 -0.2212 -0.3965 -0.2245 209DOPC H3X19694 4.817 7.825 7.937 -0.9402 0.1760 -0.7312 209DOPC H3Y19695 4.965 7.879 8.012 0.1988 0.3981 -0.4143 209DOPC C3419696 4.889 7.996 7.839 -0.2088 -0.5015 0.0741 209DOPC H4X19697 4.934 8.094 7.866 -3.6135 0.9095 1.1521 209DOPC H4Y19698 4.790 8.024 7.797 1.2738 2.4427 -1.8162 209DOPC C3519699 4.963 7.921 7.725 0.8839 0.5691 -0.1002 209DOPC H5X19700 4.954 7.811 7.742 1.1315 0.3023 -1.5515 209DOPC H5Y19701 5.072 7.943 7.729 1.0132 0.4063 -2.0606 209DOPC C3619702 4.904 7.957 7.590 -0.2128 -0.6541 -1.1581 209DOPC H6X19703 4.794 7.938 7.591 -0.5961 1.2586 0.6046 209DOPC H6Y19704 4.917 8.066 7.574 -0.3611 -0.5136 -0.3753 209DOPC C3719705 4.965 7.886 7.464 0.5099 -0.4235 -0.1608 209DOPC H7X19706 4.911 7.929 7.377 2.4398 -1.5472 -2.0211 209DOPC H7Y19707 5.072 7.913 7.448 -0.4641 2.5366 -2.4276 209DOPC C3819708 4.927 7.734 7.466 0.3013 -0.2432 -0.1695 209DOPC H8X19709 4.816 7.738 7.479 0.2626 -1.3605 -0.0945 209DOPC H8Y19710 4.976 7.697 7.559 0.5168 1.1596 0.2975 209DOPC C3919711 4.970 7.640 7.348 0.1526 0.0461 -0.1810 209DOPC H9X19712 5.049 7.564 7.357 0.7702 0.5907 -0.9097 209DOPC C31019713 4.906 7.646 7.232 -0.4693 1.0265 -0.0418 209DOPC H10X19714 4.929 7.577 7.150 -0.5043 -0.7556 1.3975 209DOPC C31119715 4.795 7.735 7.183 -0.0300 0.5768 -0.9418 209DOPC H11X19716 4.830 7.811 7.111 -0.0588 0.6869 -0.8405 209DOPC H11Y19717 4.753 7.796 7.266 -0.5991 0.5919 -1.2457 209DOPC C31219718 4.676 7.656 7.116 0.0588 -0.2418 -0.9795 209DOPC H12X19719 4.719 7.625 7.018 0.7948 -0.6084 -0.5466 209DOPC H12Y19720 4.600 7.733 7.091 1.8859 1.5920 -1.1706 209DOPC C31319721 4.607 7.530 7.184 0.4868 -0.0589 0.2360 209DOPC H13X19722 4.519 7.496 7.126 2.1278 -2.3711 -1.0906 209DOPC H13Y19723 4.681 7.446 7.178 -1.7761 -2.3503 2.0800 209DOPC C31419724 4.558 7.551 7.327 0.1798 -0.2422 -1.0725 209DOPC H14X19725 4.643 7.547 7.399 0.3845 1.0018 -1.2305 209DOPC H14Y19726 4.516 7.654 7.334 -1.4409 -1.0010 2.8613 209DOPC C31519727 4.453 7.445 7.366 0.4690 0.5944 0.0582 209DOPC H15X19728 4.492 7.340 7.364 -0.4820 0.1667 1.5807 209DOPC H15Y19729 4.365 7.443 7.299 -0.2445 0.6165 0.9662 209DOPC C31619730 4.406 7.462 7.519 -0.0663 -0.3276 0.3457 209DOPC H16X19731 4.500 7.467 7.579 0.3402 -0.5132 -0.2614 209DOPC H16Y19732 4.381 7.569 7.530 3.4917 0.4930 1.6791 209DOPC C31719733 4.307 7.368 7.567 -0.5459 0.1970 0.3272 209DOPC H17X19734 4.221 7.374 7.496 0.7594 2.4689 -1.1946 209DOPC H17Y19735 4.355 7.268 7.566 1.2322 0.9713 2.0598 209DOPC C31819736 4.255 7.384 7.707 0.4078 -0.0838 -0.6381 209DOPC H18X19737 4.335 7.387 7.785 -1.0308 -1.5421 0.9741 209DOPC H18Y19738 4.183 7.468 7.719 -0.4991 -0.9392 0.0942 209DOPC H18Z19739 4.203 7.291 7.738 -0.2039 0.4841 0.0937 210DOPC N19740 7.673 11.273 8.460 -0.0767 0.0404 -0.4002 210DOPC C1219741 7.685 11.281 8.314 -0.3709 0.6014 -0.1366 210DOPC H12A19742 7.717 11.381 8.290 -0.7046 0.8652 0.4892 210DOPC H12B19743 7.591 11.279 8.260 -1.2255 1.3560 1.2800 210DOPC C1319744 7.803 11.293 8.529 -0.1049 -0.0019 -0.4417 210DOPC H13A19745 7.850 11.385 8.497 -0.5429 0.1959 -0.5264 210DOPC H13B19746 7.793 11.288 8.637 -2.4725 0.4117 -0.5759 210DOPC H13C19747 7.877 11.222 8.495 -1.3928 -0.9772 -1.3308 210DOPC C1419748 7.630 11.137 8.499 0.5513 -0.0251 -0.9156 210DOPC H14A19749 7.627 11.130 8.607 1.8537 -0.6458 -0.8968 210DOPC H14B19750 7.527 11.121 8.472 -0.1448 1.5406 0.6255 210DOPC H14C19751 7.693 11.059 8.458 0.7670 0.6608 -1.9206 210DOPC C1519752 7.579 11.372 8.520 -0.6305 1.2934 -1.1049 210DOPC H15A19753 7.597 11.474 8.489 1.1909 1.5010 0.3884 210DOPC H15B19754 7.577 11.364 8.628 -1.4779 0.4174 -1.1714 210DOPC H15C19755 7.476 11.346 8.500 -0.1086 -2.2537 0.0480 210DOPC C1119756 7.774 11.173 8.247 -0.7981 -0.5800 0.8304 210DOPC H11A19757 7.718 11.077 8.244 -1.3814 -0.2133 -0.7875 210DOPC H11B19758 7.783 11.209 8.142 0.4914 1.5640 1.5895 210DOPC P19759 8.029 11.247 8.270 0.0277 -0.0808 0.1178 210DOPC O1319760 8.144 11.209 8.357 0.6551 0.3049 0.4964 210DOPC O1419761 7.991 11.390 8.265 0.2127 0.2256 1.1485 210DOPC O1219762 7.901 11.158 8.306 -0.4539 0.6565 -0.6851 210DOPC O1119763 8.059 11.181 8.133 0.4146 0.1470 0.3813 210DOPC C119764 8.064 11.031 8.120 -0.1641 -0.2448 0.0680 210DOPC HA19765 7.965 10.987 8.143 -0.0558 -0.4610 0.1236 210DOPC HB19766 8.139 10.987 8.188 -0.2593 -1.9370 -0.8593 210DOPC C219767 8.086 10.996 7.966 0.2287 -0.6196 0.2494 210DOPC HS19768 8.176 11.053 7.933 0.9243 -1.5473 0.4808 210DOPC O2119769 7.967 11.025 7.896 -0.0141 -0.0520 0.1659 210DOPC C2119770 7.988 11.091 7.785 0.5942 -0.4220 0.5103 210DOPC O2219771 8.089 11.139 7.737 0.0534 -0.2318 0.0006 210DOPC C2219772 7.848 11.106 7.713 0.6066 0.3134 0.2366 210DOPC 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C2519790 7.861 11.281 7.372 -0.3553 -0.0333 1.0459 210DOPC H5R19791 7.864 11.391 7.358 -1.9267 -0.0393 0.4238 210DOPC H5S19792 7.758 11.254 7.339 0.4278 0.2090 -1.8556 210DOPC C2619793 7.966 11.223 7.272 0.0443 -0.5343 -0.3947 210DOPC H6R19794 7.986 11.115 7.289 1.1272 -0.0228 1.9665 210DOPC H6S19795 8.065 11.268 7.294 1.4254 -2.9544 -1.3023 210DOPC C2719796 7.946 11.262 7.124 0.0591 -0.0054 0.2516 210DOPC H7R19797 7.955 11.372 7.110 -2.5623 0.2758 0.1288 210DOPC H7S19798 7.844 11.228 7.094 0.0499 -0.7310 1.0632 210DOPC C2819799 8.048 11.194 7.026 0.2478 -0.3037 -0.0939 210DOPC H8R19800 8.010 11.091 7.016 -1.4346 0.2854 -0.0638 210DOPC H8S19801 8.144 11.185 7.081 0.6466 -0.4509 -0.8143 210DOPC C2919802 8.059 11.275 6.897 -0.1221 -0.3110 0.3468 210DOPC H9R19803 8.138 11.352 6.896 -0.2179 -0.1632 1.6341 210DOPC C21019804 7.972 11.280 6.790 -0.5103 0.3619 -0.4204 210DOPC H10R19805 7.995 11.361 6.720 -0.2843 2.2394 1.6952 210DOPC C21119806 7.869 11.175 6.757 -0.1747 -0.3311 -0.4040 210DOPC H11R19807 7.772 11.196 6.808 0.9065 -0.2635 1.7802 210DOPC H11S19808 7.902 11.078 6.799 1.2501 1.3555 2.7779 210DOPC C21219809 7.869 11.157 6.607 0.9713 -0.0880 0.0816 210DOPC H12R19810 7.827 11.243 6.550 -0.2943 -0.6579 0.1252 210DOPC H12S19811 7.815 11.064 6.582 0.6884 -0.4517 1.9137 210DOPC C21319812 8.009 11.134 6.545 0.7738 -0.7930 0.4957 210DOPC H13R19813 8.059 11.055 6.605 0.3562 -1.3735 0.0866 210DOPC H13S19814 8.069 11.228 6.554 -1.2422 0.4455 1.9440 210DOPC C21419815 8.009 11.079 6.408 0.4768 -0.6408 0.1124 210DOPC H14R19816 7.995 11.160 6.333 -3.4110 -0.4150 0.8640 210DOPC H14S19817 7.930 11.001 6.403 0.7324 -0.9566 0.7977 210DOPC C21519818 8.138 11.001 6.380 -0.0528 -0.8323 -0.8629 210DOPC H15R19819 8.130 10.980 6.271 -2.2875 -1.3216 -0.6657 210DOPC H15S19820 8.130 10.906 6.436 -1.2053 -1.3896 -1.9044 210DOPC C21619821 8.263 11.074 6.422 0.1560 -0.2942 0.1391 210DOPC H16R19822 8.256 11.087 6.532 -0.6655 -1.2762 0.2223 210DOPC H16S19823 8.281 11.172 6.372 0.3124 -1.1141 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-0.3470 -0.6743 210DOPC H6X19841 8.419 10.936 7.197 0.4929 -0.8110 -0.2556 210DOPC H6Y19842 8.390 11.112 7.243 0.5952 0.4088 1.0528 210DOPC C3719843 8.586 11.039 7.261 -0.0438 0.4261 0.1308 210DOPC H7X19844 8.607 11.135 7.313 -1.1865 -0.2456 1.9547 210DOPC H7Y19845 8.643 10.961 7.317 0.7032 0.1849 -0.9314 210DOPC C3819846 8.635 11.045 7.115 -0.2442 0.7465 -0.1131 210DOPC H8X19847 8.660 10.951 7.061 0.8184 0.5427 0.7004 210DOPC H8Y19848 8.738 11.083 7.132 0.5384 -0.5842 -1.6982 210DOPC C3919849 8.573 11.156 7.030 0.2391 0.8163 0.7235 210DOPC H9X19850 8.586 11.256 7.075 -0.9362 1.4369 -0.2456 210DOPC C31019851 8.521 11.148 6.907 0.2090 0.8617 0.1125 210DOPC H10X19852 8.489 11.244 6.866 0.6719 0.1568 -2.0473 210DOPC C31119853 8.484 11.026 6.822 0.4481 -0.6936 -0.3245 210DOPC H11X19854 8.518 10.933 6.872 -1.4563 -1.2693 -0.0414 210DOPC H11Y19855 8.541 11.037 6.727 0.0574 -0.4378 -0.5334 210DOPC C31219856 8.332 11.026 6.818 0.4286 0.9397 0.8252 210DOPC H12X19857 8.288 11.111 6.760 0.7703 0.6478 0.1193 210DOPC H12Y19858 8.272 11.034 6.911 -1.2882 -0.4782 -0.0782 210DOPC C31319859 8.286 10.893 6.749 -0.2327 0.2205 -0.1210 210DOPC H13X19860 8.200 10.915 6.683 0.8279 -0.4385 -1.7880 210DOPC H13Y19861 8.362 10.855 6.677 -0.7930 0.2431 -0.7299 210DOPC C31419862 8.272 10.775 6.848 0.5236 -0.5442 -0.2151 210DOPC H14X19863 8.365 10.752 6.904 -0.5138 0.5440 2.1321 210DOPC H14Y19864 8.211 10.817 6.931 -1.3184 0.3870 -1.9515 210DOPC C31519865 8.195 10.654 6.790 0.6177 0.0016 0.3986 210DOPC H15X19866 8.092 10.686 6.761 0.8447 -0.4214 -0.9674 210DOPC H15Y19867 8.178 10.571 6.861 2.6832 -1.2846 -0.5314 210DOPC C31619868 8.279 10.597 6.670 -0.8202 0.6010 -0.4890 210DOPC H16X19869 8.386 10.620 6.688 -1.0508 1.9475 -0.7203 210DOPC H16Y19870 8.278 10.486 6.665 -1.3775 0.5247 0.8043 210DOPC C31719871 8.233 10.656 6.536 -0.4055 -0.9280 0.2283 210DOPC H17X19872 8.125 10.681 6.532 -0.2237 -0.2517 -0.8020 210DOPC H17Y19873 8.295 10.745 6.514 1.6963 -2.5822 -0.9937 210DOPC C31819874 8.264 10.557 6.426 0.2371 -0.6115 -0.3917 210DOPC H18X19875 8.216 10.598 6.335 -1.0900 -1.2860 -0.0198 210DOPC H18Y19876 8.375 10.558 6.418 0.3517 2.6997 0.2397 210DOPC H18Z19877 8.219 10.456 6.432 0.1128 -0.5950 -1.0073 211DOPC N19878 9.338 3.248 8.766 0.2344 -0.5143 0.6874 211DOPC C1219879 9.230 3.279 8.665 -1.0710 -0.8182 -0.3113 211DOPC H12A19880 9.209 3.383 8.684 2.1646 -0.5214 2.6942 211DOPC H12B19881 9.144 3.224 8.703 -1.6776 -0.2589 -0.8564 211DOPC C1319882 9.444 3.345 8.757 0.2666 -1.4511 -0.1010 211DOPC H13A19883 9.424 3.449 8.776 1.7196 -0.7885 -1.9156 211DOPC H13B19884 9.523 3.326 8.829 0.2221 -0.8943 0.0996 211DOPC H13C19885 9.488 3.348 8.659 -1.6404 -1.9871 -1.0190 211DOPC C1419886 9.397 3.112 8.744 -0.0735 0.5704 1.0462 211DOPC H14A19887 9.476 3.097 8.816 0.1768 -3.7681 0.1206 211DOPC H14B19888 9.333 3.030 8.771 0.9006 -0.3756 0.5596 211DOPC H14C19889 9.445 3.095 8.649 3.9197 -2.1550 3.2535 211DOPC C1519890 9.277 3.253 8.900 0.4455 -0.1675 -0.6357 211DOPC H15A19891 9.344 3.224 8.978 -0.6072 -1.2261 -0.1032 211DOPC H15B19892 9.188 3.193 8.912 0.9666 -0.7159 0.5642 211DOPC H15C19893 9.245 3.356 8.914 0.0413 -0.2191 -1.1252 211DOPC C1119894 9.248 3.263 8.513 -0.3222 -0.2029 -0.4799 211DOPC H11A19895 9.255 3.156 8.483 -0.2197 0.4946 -3.2392 211DOPC H11B19896 9.159 3.311 8.468 1.3778 3.3076 -0.4514 211DOPC P19897 9.365 3.484 8.415 0.4833 0.1379 0.0719 211DOPC O1319898 9.508 3.515 8.396 0.0733 -0.1274 -0.3384 211DOPC O1419899 9.282 3.561 8.508 0.2115 0.5224 0.0189 211DOPC O1219900 9.358 3.329 8.456 0.5200 -0.4336 0.2998 211DOPC O1119901 9.301 3.472 8.270 -0.3356 -0.4165 0.3596 211DOPC C119902 9.350 3.391 8.168 0.3803 -0.3608 1.0986 211DOPC HA19903 9.396 3.301 8.214 1.3001 -1.0187 -0.9834 211DOPC HB19904 9.411 3.455 8.102 -1.4182 -1.5211 -1.8877 211DOPC C219905 9.240 3.344 8.072 -0.5633 0.1305 0.2466 211DOPC HS19906 9.277 3.294 7.979 -0.2002 2.5343 -0.9694 211DOPC O2119907 9.147 3.443 8.024 -0.0679 -0.0458 -0.1602 211DOPC C2119908 9.202 3.531 7.940 0.3042 0.2381 0.3883 211DOPC O2219909 9.317 3.538 7.899 0.1088 0.2612 -0.4115 211DOPC C2219910 9.100 3.642 7.906 -0.3218 0.2529 0.5669 211DOPC H2R19911 9.100 3.711 7.993 0.5860 1.8853 -0.6658 211DOPC H2S19912 9.000 3.596 7.896 -0.0756 0.1924 -2.4055 211DOPC C319913 9.168 3.225 8.143 0.2520 -0.2023 -0.2218 211DOPC HX19914 9.124 3.274 8.233 0.2062 0.5411 -0.6397 211DOPC HY19915 9.240 3.147 8.175 -0.4257 -0.6706 0.1750 211DOPC O3119916 9.078 3.159 8.052 0.5593 -0.0652 -0.2330 211DOPC C3119917 8.950 3.173 8.079 -0.4516 -0.6040 -0.0791 211DOPC O3219918 8.900 3.216 8.179 -0.3797 -0.1999 0.2314 211DOPC C3219919 8.869 3.114 7.966 0.4782 -0.0465 -0.7905 211DOPC H2X19920 8.931 3.082 7.879 0.6453 -0.8323 -0.3945 211DOPC H2Y19921 8.824 3.024 8.014 -0.1481 1.0744 0.7993 211DOPC C2319922 9.148 3.728 7.780 0.0945 -0.4465 1.0226 211DOPC H3R19923 9.242 3.786 7.787 0.7972 -1.4718 0.2610 211DOPC H3S19924 9.078 3.811 7.756 0.8785 0.3583 1.4644 211DOPC C2419925 9.130 3.643 7.657 -0.5762 0.2407 -0.7828 211DOPC H4R19926 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6.994 -0.9524 -1.9889 0.0692 211DOPC C21119944 9.385 3.988 7.029 -0.0389 0.6668 -0.6251 211DOPC H11R19945 9.335 3.897 6.989 0.3501 0.9684 -1.8444 211DOPC H11S19946 9.458 3.962 7.108 0.7938 0.0617 -1.5740 211DOPC C21219947 9.472 4.038 6.907 0.1414 0.4917 -0.2034 211DOPC H12R19948 9.548 3.963 6.877 -0.8321 -1.0090 0.9774 211DOPC H12S19949 9.515 4.134 6.944 1.4743 0.5481 -1.7659 211DOPC C21319950 9.387 4.061 6.776 -0.4947 0.5629 0.2147 211DOPC H13R19951 9.301 4.126 6.804 -0.0827 1.1108 0.2174 211DOPC H13S19952 9.352 3.957 6.759 -0.5101 0.3472 1.4722 211DOPC C21419953 9.471 4.122 6.665 0.5147 -0.5141 0.1421 211DOPC H14R19954 9.569 4.073 6.647 1.2931 0.7259 0.8916 211DOPC H14S19955 9.494 4.223 6.705 -0.9090 0.0181 -0.3062 211DOPC C21519956 9.386 4.125 6.545 -0.1319 -0.1781 0.5142 211DOPC H15R19957 9.289 4.176 6.563 0.5338 2.4201 -2.4100 211DOPC H15S19958 9.369 4.022 6.508 0.6766 -0.3026 0.4719 211DOPC C21619959 9.451 4.183 6.414 -0.3349 0.4302 0.6234 211DOPC H16R19960 9.534 4.115 6.384 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332DOPC C21336648 0.042 11.129 5.792 -0.3371 -0.2420 -0.2839 332DOPC H13R36649 -0.044 11.158 5.856 0.0604 -0.0021 0.1473 332DOPC H13S36650 0.079 11.221 5.741 -1.8074 -0.5201 -1.9592 332DOPC C21436651 0.155 11.072 5.884 -0.0035 0.7201 -0.1719 332DOPC H14R36652 0.217 11.156 5.921 0.8813 0.3627 -0.8006 332DOPC H14S36653 0.216 11.012 5.813 -1.4561 -0.1405 -0.7307 332DOPC C21536654 0.112 10.988 6.001 -0.2206 0.1095 0.2088 332DOPC H15R36655 0.210 10.986 6.054 -0.7172 -0.5910 1.1191 332DOPC H15S36656 0.072 10.888 5.973 -1.3062 0.3816 0.7546 332DOPC C21636657 0.016 11.057 6.105 0.6327 -0.4643 -0.3762 332DOPC H16R36658 -0.064 11.106 6.046 -0.4101 -0.3307 1.1259 332DOPC H16S36659 0.071 11.135 6.162 -3.2933 1.2322 1.4585 332DOPC C21736660 11.872 10.974 6.220 0.3343 0.0624 -0.7813 332DOPC H17R36661 11.817 10.889 6.176 1.0532 0.4644 -2.5255 332DOPC H17S36662 11.800 11.045 6.266 -0.4825 -1.0872 -0.2374 332DOPC C21836663 0.049 10.924 6.323 0.7525 -0.3634 -0.3739 332DOPC H18R36664 0.139 10.884 6.272 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431DOPC N50238 3.287 9.718 5.232 -0.1052 0.0948 0.4311 431DOPC C1250239 3.225 9.855 5.217 -0.7209 -0.2914 0.1074 431DOPC H12A50240 3.236 9.900 5.314 0.4308 -0.2106 -0.0409 431DOPC H12B50241 3.121 9.855 5.187 -1.8496 0.9402 3.5301 431DOPC C1350242 3.251 9.637 5.112 0.5909 -0.0798 0.0395 431DOPC H13A50243 3.145 9.617 5.111 0.9000 -2.0621 0.7650 431DOPC H13B50244 3.287 9.687 5.023 -0.3744 -0.9680 -0.8803 431DOPC H13C50245 3.305 9.543 5.113 2.3031 0.8569 -0.7514 431DOPC C1450246 3.222 9.643 5.347 0.0318 0.5139 -0.9614 431DOPC H14A50247 3.118 9.621 5.329 -0.0351 0.8923 -1.0585 431DOPC H14B50248 3.272 9.550 5.368 0.2398 0.7795 -0.2368 431DOPC H14C50249 3.214 9.703 5.437 0.1427 -1.1757 0.2305 431DOPC C1550250 3.433 9.719 5.250 -0.2719 -0.3063 -0.5670 431DOPC H15A50251 3.479 9.779 5.173 -1.4393 1.2261 -0.1451 431DOPC H15B50252 3.479 9.622 5.250 3.1056 1.1135 0.5875 431DOPC H15C50253 3.450 9.771 5.344 0.4105 -1.4450 -0.0441 431DOPC C1150254 3.283 9.957 5.117 0.0225 0.3468 0.7831 431DOPC 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454DOPC HB53438 6.749 8.912 4.743 1.0657 0.5497 0.1661 454DOPC C253439 6.609 8.954 4.898 -0.2846 0.0294 0.2917 454DOPC HS53440 6.553 8.864 4.862 0.0203 0.0479 -0.2377 454DOPC O2153441 6.524 9.065 4.928 -0.3122 0.2309 0.1805 454DOPC C2153442 6.420 9.032 4.997 -0.6086 -0.0560 -0.4469 454DOPC O2253443 6.401 8.917 5.035 0.7219 0.4853 -0.4240 454DOPC C2253444 6.327 9.147 5.024 -0.0520 -0.0766 -0.3109 454DOPC H2R53445 6.259 9.158 4.937 -0.5898 -1.3872 -0.0776 454DOPC H2S53446 6.388 9.238 5.041 0.5435 -0.5224 -0.0281 454DOPC C353447 6.694 8.909 5.019 -0.2828 -0.0655 0.2703 454DOPC HX53448 6.625 8.878 5.099 -0.9428 1.0955 0.1782 454DOPC HY53449 6.751 9.000 5.049 1.1939 -0.5715 -0.8465 454DOPC O3153450 6.785 8.797 4.992 0.2395 0.3704 0.3611 454DOPC C3153451 6.880 8.786 5.074 -0.8043 -0.3374 -0.4317 454DOPC O3253452 6.901 8.860 5.166 -0.2307 0.6343 -0.2833 454DOPC C3253453 6.963 8.661 5.041 0.6302 0.4684 0.4504 454DOPC H2X53454 6.891 8.577 5.033 1.3836 -0.0084 -2.0003 454DOPC H2Y53455 7.006 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-0.1611 -1.3700 454DOPC H8S53473 6.351 9.189 5.789 -1.0105 0.5518 0.4687 454DOPC C2953474 6.464 9.005 5.815 0.4125 -0.3017 -0.3540 454DOPC H9R53475 6.510 8.949 5.733 3.0568 1.3414 -0.1186 454DOPC C21053476 6.519 8.977 5.935 0.5185 0.0917 0.3701 454DOPC H10R53477 6.624 8.945 5.928 0.4490 0.2937 -3.1612 454DOPC C21153478 6.478 9.030 6.066 -0.5966 0.0506 0.1788 454DOPC H11R53479 6.387 8.973 6.093 -1.5683 1.8954 0.9626 454DOPC H11S53480 6.454 9.138 6.058 0.2785 0.2031 -0.5642 454DOPC C21253481 6.568 9.033 6.190 0.6290 0.1610 0.1368 454DOPC H12R53482 6.526 9.110 6.258 1.8819 1.7751 -0.8160 454DOPC H12S53483 6.672 9.066 6.165 1.0754 -0.2996 1.3295 454DOPC C21353484 6.586 8.895 6.261 0.0966 0.4458 0.6356 454DOPC H13R53485 6.634 8.824 6.190 -2.5017 -0.6326 -0.1809 454DOPC H13S53486 6.487 8.852 6.287 -0.8237 1.1746 -1.4691 454DOPC C21453487 6.663 8.912 6.389 -0.3886 0.5569 0.1552 454DOPC H14R53488 6.600 8.970 6.460 -1.1641 -0.8855 0.7020 454DOPC H14S53489 6.753 8.969 6.357 0.4183 0.8570 2.7213 454DOPC C21553490 6.717 8.777 6.440 -0.0206 -0.2099 -0.7177 454DOPC H15R53491 6.774 8.723 6.361 1.9398 0.6165 0.0528 454DOPC H15S53492 6.625 8.718 6.462 -2.7808 2.7744 -3.2615 454DOPC C21653493 6.814 8.773 6.555 -0.4874 0.9865 -0.2972 454DOPC H16R53494 6.870 8.678 6.555 -1.1058 0.6088 -1.2422 454DOPC H16S53495 6.754 8.783 6.648 1.8204 -0.3417 1.4272 454DOPC C21753496 6.909 8.888 6.559 -0.7397 -0.8326 -0.1525 454DOPC H17R53497 6.853 8.982 6.578 -2.3637 -1.6159 -0.9072 454DOPC H17S53498 6.962 8.894 6.462 0.1227 0.1642 0.3567 454DOPC C21853499 7.020 8.884 6.666 0.2880 -0.3371 -0.4022 454DOPC H18R53500 7.086 8.801 6.634 1.7292 1.1035 -1.3533 454DOPC H18S53501 6.983 8.864 6.769 -1.8170 1.5023 -0.7150 454DOPC H18T53502 7.077 8.979 6.678 0.0487 -0.2688 0.2883 454DOPC C3353503 7.071 8.630 5.148 -0.0357 0.2636 -0.2011 454DOPC H3X53504 7.099 8.523 5.151 1.4738 0.6432 -0.0933 454DOPC H3Y53505 7.037 8.651 5.252 1.5296 -3.3078 1.1990 454DOPC C3453506 7.202 8.712 5.113 -0.1062 1.0119 -0.4626 454DOPC H4X53507 7.188 8.822 5.109 0.0333 1.0013 -1.2765 454DOPC H4Y53508 7.248 8.677 5.018 0.9714 0.5390 0.2093 454DOPC C3553509 7.308 8.698 5.221 0.2926 0.3885 -0.8357 454DOPC H5X53510 7.412 8.694 5.181 0.6650 1.3018 -0.0052 454DOPC H5Y53511 7.287 8.602 5.272 0.0378 -0.1473 -1.9324 454DOPC C3653512 7.313 8.810 5.330 -0.7751 -0.4882 -0.1562 454DOPC H6X53513 7.381 8.780 5.412 1.0003 -0.6640 -1.6022 454DOPC H6Y53514 7.351 8.902 5.280 -0.5266 -0.0741 0.7810 454DOPC C3753515 7.179 8.860 5.392 -0.0704 -0.5357 -0.2363 454DOPC H7X53516 7.103 8.890 5.317 -0.3911 0.1183 0.3315 454DOPC H7Y53517 7.146 8.773 5.454 2.6454 -1.5064 -0.0035 454DOPC C3853518 7.189 8.993 5.483 0.2128 0.6305 0.6518 454DOPC H8X53519 7.238 9.081 5.437 3.1264 0.2714 2.8218 454DOPC H8Y53520 7.253 8.966 5.569 1.4177 -1.9209 -0.9225 454DOPC C3953521 7.053 9.032 5.541 0.1028 -0.1609 -0.2737 454DOPC H9X53522 6.977 8.966 5.496 -0.1826 0.8864 -1.3898 454DOPC C31053523 7.027 9.135 5.620 0.8048 0.2870 0.0567 454DOPC H10X53524 6.923 9.164 5.645 1.3923 0.5896 2.4093 454DOPC C31153525 7.129 9.227 5.664 0.0950 -0.5188 -0.3123 454DOPC H11X53526 7.111 9.333 5.636 -0.2025 -0.3925 0.3357 454DOPC H11Y53527 7.223 9.210 5.607 0.7379 1.6833 -0.0044 454DOPC C31253528 7.187 9.218 5.804 0.4276 -0.0345 -0.0801 454DOPC H12X53529 7.110 9.259 5.873 0.6292 0.1625 0.0318 454DOPC H12Y53530 7.270 9.292 5.807 -0.5075 1.0200 0.7665 454DOPC C31353531 7.247 9.091 5.860 -0.4105 0.5481 -0.0738 454DOPC H13X53532 7.173 9.009 5.848 0.3666 0.0234 -1.4860 454DOPC H13Y53533 7.335 9.057 5.801 -0.1439 -0.0233 0.6396 454DOPC C31453534 7.304 9.115 5.996 -0.2101 0.1137 0.6302 454DOPC H14X53535 7.389 9.188 5.999 -0.8252 1.0621 -2.0591 454DOPC H14Y53536 7.225 9.167 6.054 -0.7892 -1.1919 1.0344 454DOPC C31553537 7.339 8.991 6.074 0.4803 -0.0664 0.1239 454DOPC H15X53538 7.416 8.936 6.016 0.1497 -1.5503 1.0521 454DOPC H15Y53539 7.249 8.927 6.080 -0.5312 1.4563 2.8733 454DOPC C31653540 7.385 9.008 6.221 -0.0815 0.1659 -0.7200 454DOPC H16X53541 7.425 8.910 6.253 0.0597 -0.1568 -1.8535 454DOPC H16Y53542 7.468 9.081 6.227 -0.5912 0.6637 1.0670 454DOPC C31753543 7.274 9.048 6.314 0.9373 0.0260 -1.0387 454DOPC H17X53544 7.202 9.127 6.282 -0.4498 0.6066 2.9719 454DOPC H17Y53545 7.217 8.958 6.343 2.7432 -0.7855 0.1235 454DOPC C31853546 7.335 9.091 6.452 -0.4687 -0.2427 0.4261 454DOPC H18X53547 7.371 9.007 6.515 1.6115 1.1648 1.2591 454DOPC H18Y53548 7.425 9.153 6.430 -0.4607 -0.6968 -0.8593 454DOPC H18Z53549 7.257 9.146 6.510 -0.4561 0.1517 0.0744 455DOPC N53550 6.710 1.935 3.701 -0.2164 -0.1449 -0.1533 455DOPC C1253551 6.805 1.903 3.812 0.5585 -0.7269 0.0994 455DOPC H12A53552 6.883 1.844 3.765 1.4455 -1.5980 2.4895 455DOPC H12B53553 6.762 1.832 3.880 -0.7443 -1.7849 -1.7595 455DOPC C1353554 6.643 1.805 3.653 0.3491 0.2320 -0.1765 455DOPC H13A53555 6.610 1.754 3.742 -0.5470 2.0447 0.5860 455DOPC H13B53556 6.568 1.828 3.579 0.0461 0.0223 0.0636 455DOPC H13C53557 6.715 1.757 3.588 0.0017 0.7440 -0.9553 455DOPC C1453558 6.778 1.995 3.585 0.2354 -0.0012 0.7760 455DOPC H14A53559 6.807 2.096 3.609 -0.6002 0.2881 0.5906 455DOPC H14B53560 6.862 1.930 3.562 1.2261 1.0052 1.4236 455DOPC H14C53561 6.711 2.009 3.501 0.3725 1.9608 0.9560 455DOPC C1553562 6.612 2.039 3.739 -0.2957 -0.1431 0.1326 455DOPC H15A53563 6.654 2.138 3.722 1.8256 -1.3514 -2.4485 455DOPC H15B53564 6.593 2.034 3.845 -0.4635 -2.5014 0.0380 455DOPC H15C53565 6.523 2.036 3.679 -0.5027 0.1509 0.4231 455DOPC C1153566 6.866 2.016 3.894 -0.3255 -0.0448 -0.2788 455DOPC H11A53567 6.791 2.093 3.924 0.6570 0.3979 1.1173 455DOPC H11B53568 6.914 1.985 3.989 2.4444 -0.9110 -1.8460 455DOPC P53569 7.111 2.028 3.815 0.1573 0.0345 -0.1457 455DOPC O1353570 7.191 2.111 3.720 -0.2748 0.1460 0.1541 455DOPC O1453571 7.116 1.884 3.786 -0.4958 0.7588 -0.3400 455DOPC O1253572 6.959 2.085 3.821 0.0225 0.2791 0.2928 455DOPC O1153573 7.163 2.051 3.961 0.1020 0.0619 0.7906 455DOPC C153574 7.181 2.165 4.037 0.5518 0.2198 0.2876 455DOPC HA53575 7.100 2.242 4.034 0.2218 0.1258 3.6583 455DOPC HB53576 7.275 2.217 4.008 0.7079 0.0986 0.5744 455DOPC C253577 7.192 2.121 4.186 0.1516 0.2351 0.9145 455DOPC HS53578 7.207 2.212 4.248 -2.3694 0.3576 1.4735 455DOPC O2153579 7.299 2.020 4.205 0.1925 -0.5167 -0.1851 455DOPC C2153580 7.416 2.081 4.229 0.1408 0.5615 1.7008 455DOPC O2253581 7.430 2.198 4.236 -0.4238 -0.6277 0.6311 455DOPC C2253582 7.530 1.977 4.242 0.0742 0.3249 0.3246 455DOPC H2R53583 7.585 1.961 4.147 -1.8319 -1.3505 -0.5717 455DOPC H2S53584 7.490 1.877 4.270 1.0904 0.4585 2.4544 455DOPC C353585 7.055 2.062 4.227 -0.1169 0.4238 -0.2497 455DOPC HX53586 7.018 1.984 4.157 -1.2316 0.0112 0.7577 455DOPC HY53587 6.969 2.131 4.225 -1.6132 -1.3407 -0.0535 455DOPC O3153588 7.051 1.998 4.360 -0.2400 -0.5173 0.3574 455DOPC C3153589 7.054 1.867 4.367 -0.7176 -0.2489 -0.5300 455DOPC O3253590 7.062 1.791 4.277 0.1033 0.0303 -0.0001 455DOPC C3253591 7.063 1.833 4.514 0.2090 -0.0436 0.1501 455DOPC H2X53592 7.130 1.911 4.557 -1.3547 1.2825 0.2708 455DOPC H2Y53593 6.964 1.837 4.562 0.8727 1.3678 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7.632 1.887 4.973 0.2221 0.4262 -0.8919 455DOPC C2953612 7.855 1.845 4.978 0.2445 -0.4253 0.1882 455DOPC H9R53613 7.933 1.776 4.941 0.6339 0.5547 -0.8602 455DOPC C21053614 7.903 1.939 5.068 0.3515 0.1231 -0.1454 455DOPC H10R53615 8.010 1.947 5.094 0.5685 2.1661 -1.4404 455DOPC C21153616 7.838 2.059 5.135 0.4760 -0.2339 -0.3516 455DOPC H11R53617 7.732 2.028 5.148 0.9644 -1.5229 0.9081 455DOPC H11S53618 7.837 2.151 5.074 2.5145 -0.3235 -0.5949 455DOPC C21253619 7.902 2.096 5.271 0.3129 0.7329 -0.5322 455DOPC H12R53620 8.007 2.131 5.267 0.0215 1.6052 -0.7976 455DOPC H12S53621 7.906 2.005 5.334 -0.2816 -0.2371 -1.8372 455DOPC C21353622 7.825 2.201 5.341 -0.9783 0.3614 1.1570 455DOPC H13R53623 7.720 2.170 5.359 -0.7379 -0.5061 1.1037 455DOPC H13S53624 7.813 2.291 5.277 -1.0751 -1.4590 -1.5285 455DOPC C21453625 7.887 2.227 5.468 0.4048 0.1178 0.1797 455DOPC H14R53626 7.995 2.247 5.454 0.4788 0.6238 1.3494 455DOPC H14S53627 7.885 2.134 5.530 -1.2844 0.8135 1.2447 455DOPC C21553628 7.826 2.341 5.557 0.0173 -0.3649 -0.3232 455DOPC H15R53629 7.803 2.431 5.496 0.5438 -0.1473 -0.2015 455DOPC H15S53630 7.891 2.355 5.646 0.1640 -2.1688 -0.1100 455DOPC C21653631 7.687 2.305 5.622 -0.3964 0.1899 0.7278 455DOPC H16R53632 7.697 2.207 5.673 0.7662 -1.4439 -2.3494 455DOPC H16S53633 7.615 2.293 5.538 0.2256 -1.7382 0.4337 455DOPC C21753634 7.621 2.403 5.712 -0.2175 -0.7057 -0.0285 455DOPC H17R53635 7.593 2.500 5.666 1.3966 0.7334 1.8481 455DOPC H17S53636 7.699 2.416 5.790 -0.5633 -0.3670 0.2641 455DOPC C21853637 7.492 2.356 5.772 0.1925 0.0781 -0.3505 455DOPC H18R53638 7.509 2.263 5.830 -0.0248 -0.0248 -0.4481 455DOPC H18S53639 7.422 2.326 5.690 1.3725 -2.7457 -0.4417 455DOPC H18T53640 7.443 2.428 5.842 -0.7298 0.5115 -1.4024 455DOPC C3353641 7.124 1.695 4.547 -0.8130 -0.0057 0.1613 455DOPC H3X53642 7.226 1.691 4.503 -0.3641 -0.3597 1.1916 455DOPC H3Y53643 7.070 1.606 4.508 0.1495 -2.2072 3.3478 455DOPC C3453644 7.174 1.668 4.690 0.6838 0.4077 -0.2779 455DOPC H4X53645 7.081 1.656 4.750 0.0016 3.5331 -0.5367 455DOPC H4Y53646 7.228 1.757 4.731 -0.2265 1.0144 -0.3692 455DOPC C3553647 7.253 1.541 4.691 0.1472 0.7325 0.0040 455DOPC H5X53648 7.327 1.544 4.608 -0.7211 -0.9214 -0.8713 455DOPC H5Y53649 7.193 1.450 4.670 1.1779 0.7353 -3.6201 455DOPC C3653650 7.336 1.518 4.818 -0.5384 -0.6128 -0.2919 455DOPC H6X53651 7.390 1.613 4.840 -2.1737 0.6973 -1.6325 455DOPC H6Y53652 7.270 1.504 4.906 1.6169 0.2246 1.5896 455DOPC C3753653 7.422 1.389 4.806 -0.2179 0.0336 0.4064 455DOPC H7X53654 7.345 1.311 4.793 2.0266 -2.3645 0.5561 455DOPC H7Y53655 7.480 1.394 4.711 -1.6921 -1.0046 -0.5944 455DOPC C3853656 7.512 1.359 4.923 0.2113 -0.1585 -0.0667 455DOPC H8X53657 7.457 1.389 5.015 1.1764 2.9058 -0.3878 455DOPC H8Y53658 7.602 1.424 4.927 0.8965 -0.9349 -1.8211 455DOPC C3953659 7.557 1.208 4.924 0.2318 0.1810 -0.2768 455DOPC H9X53660 7.649 1.185 4.869 1.2277 4.5491 -0.7934 455DOPC C31053661 7.502 1.116 5.012 -0.0660 -0.8837 -0.0327 455DOPC H10X53662 7.536 1.012 5.008 1.0779 -0.5060 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2.748 0.251 5.785 -0.5454 -1.8727 -1.6088 489DOPC C31558367 2.911 0.149 5.719 0.3176 -0.8023 -0.9722 489DOPC H15X58368 3.000 0.169 5.656 1.0552 2.1512 0.7886 489DOPC H15Y58369 2.849 0.066 5.682 -2.5477 -1.1444 3.7603 489DOPC C31658370 2.952 0.100 5.861 -0.1738 -0.0993 -0.5529 489DOPC H16X58371 3.013 0.180 5.907 -0.8618 -0.6217 1.3441 489DOPC H16Y58372 2.857 0.083 5.915 0.9501 -0.5683 1.3620 489DOPC C31758373 3.032 11.884 5.846 0.4548 -0.5267 0.7038 489DOPC H17X58374 2.963 11.807 5.806 -1.5553 1.8400 -0.6075 489DOPC H17Y58375 3.117 11.892 5.775 -1.2697 -1.5450 -1.5839 489DOPC C31858376 3.090 11.843 5.979 0.1763 0.4300 0.2838 489DOPC H18X58377 3.123 11.738 5.967 -1.8206 -0.0417 -1.6075 489DOPC H18Y58378 3.177 11.905 6.010 -0.7811 1.4628 1.0065 489DOPC H18Z58379 3.014 11.848 6.060 -1.9080 -1.8939 -1.4001 490DOPC N58380 9.453 1.665 4.200 -0.6308 1.0147 -0.4075 490DOPC C1258381 9.356 1.659 4.307 -0.6920 0.5231 -0.0905 490DOPC H12A58382 9.326 1.555 4.310 0.0271 0.3090 0.0649 490DOPC H12B58383 9.263 1.709 4.287 -0.3291 1.7755 1.2290 490DOPC C1358384 9.509 1.800 4.183 -0.4318 0.4367 -0.5504 490DOPC H13A58385 9.427 1.860 4.147 0.4322 0.6589 -2.2856 490DOPC H13B58386 9.528 1.842 4.280 -3.7887 -1.0898 0.9194 490DOPC H13C58387 9.597 1.791 4.120 0.5389 -1.4878 0.9834 490DOPC C1458388 9.384 1.632 4.068 -0.0054 0.5331 0.6512 490DOPC H14A58389 9.328 1.540 4.079 1.8168 -1.0229 -1.7881 490DOPC H14B58390 9.312 1.706 4.038 -0.0755 0.9133 1.7227 490DOPC H14C58391 9.457 1.627 3.988 -0.6566 -0.3508 0.0782 490DOPC C1558392 9.569 1.575 4.222 0.0942 0.1931 -0.0365 490DOPC H15A58393 9.538 1.475 4.249 1.6762 -0.5815 -0.9070 490DOPC H15B58394 9.641 1.600 4.299 1.5701 2.0216 -1.8996 490DOPC H15C58395 9.633 1.560 4.136 -0.8048 -1.1044 -0.4990 490DOPC C1158396 9.399 1.702 4.445 0.0243 0.3411 0.0960 490DOPC H11A58397 9.338 1.666 4.531 1.2695 0.3426 1.0085 490DOPC H11B58398 9.500 1.663 4.469 0.4052 -0.4485 -2.4972 490DOPC P58399 9.263 1.930 4.432 0.0943 -0.3578 0.2435 490DOPC O1358400 9.145 1.849 4.394 0.0717 0.0899 0.4087 490DOPC O1458401 9.290 2.041 4.341 0.0584 0.0169 0.1116 490DOPC O1258402 9.395 1.843 4.453 0.2934 -0.3929 0.4542 490DOPC O1158403 9.236 1.993 4.575 -0.3440 0.5270 -0.0910 490DOPC C158404 9.203 1.905 4.680 0.2788 -0.2100 -0.2283 490DOPC HA58405 9.194 1.795 4.664 0.5520 -0.4975 1.3989 490DOPC HB58406 9.097 1.927 4.705 0.6117 -0.7323 1.7910 490DOPC C258407 9.299 1.922 4.795 0.0536 -0.4602 -0.2345 490DOPC HS58408 9.384 1.854 4.771 -0.4172 0.3971 -5.6190 490DOPC O2158409 9.230 1.882 4.912 -0.4276 -0.2683 -0.5149 490DOPC C2158410 9.304 1.845 5.019 -0.5827 0.1554 0.7158 490DOPC O2258411 9.423 1.823 5.016 0.0766 0.2499 0.0543 490DOPC C2258412 9.216 1.807 5.142 0.0909 -0.9721 -0.4929 490DOPC H2R58413 9.135 1.745 5.099 -1.2716 0.1899 0.3384 490DOPC H2S58414 9.166 1.903 5.162 -2.1652 -2.1648 -0.1270 490DOPC C358415 9.358 2.067 4.812 -0.1325 -0.5312 0.0669 490DOPC HX58416 9.271 2.134 4.826 0.1643 -0.3836 1.3429 490DOPC HY58417 9.403 2.100 4.715 1.4425 1.5902 1.4385 490DOPC O3158418 9.448 2.089 4.926 0.2562 -0.0363 0.2665 490DOPC C3158419 9.455 2.211 4.967 0.3500 0.3468 1.1644 490DOPC O3258420 9.391 2.306 4.927 0.3962 0.0995 0.9451 490DOPC C3258421 9.566 2.219 5.077 0.4385 -0.7027 0.3754 490DOPC H2X58422 9.653 2.159 5.042 -0.8123 -2.6902 0.5225 490DOPC H2Y58423 9.591 2.328 5.076 -1.1691 -0.2913 -1.5453 490DOPC C2358424 9.293 1.746 5.261 0.2524 -0.0548 -0.4272 490DOPC H3R58425 9.376 1.804 5.308 -0.6559 -0.6849 2.1527 490DOPC H3S58426 9.329 1.645 5.230 -0.7339 -1.1438 1.7008 490DOPC C2458427 9.194 1.730 5.380 0.0154 -0.3144 -0.3824 490DOPC H4R58428 9.248 1.662 5.450 0.8239 -1.4078 -2.0199 490DOPC H4S58429 9.098 1.682 5.351 0.2316 -1.8593 1.2427 490DOPC C2558430 9.146 1.851 5.461 0.2279 0.1392 -0.2860 490DOPC H5R58431 9.077 1.913 5.401 0.2242 -0.2174 -0.6492 490DOPC H5S58432 9.233 1.920 5.476 -0.3893 1.0836 -0.9334 490DOPC C2658433 9.079 1.807 5.585 -0.2015 -0.6173 -0.3747 490DOPC H6R58434 9.145 1.742 5.647 -0.4800 2.0980 3.0473 490DOPC H6S58435 8.986 1.753 5.556 -0.7090 1.5440 -3.1830 490DOPC C2758436 9.023 1.928 5.675 0.1633 -0.2233 0.0648 490DOPC H7R58437 8.964 1.990 5.604 0.6555 0.4897 0.2634 490DOPC H7S58438 9.114 1.982 5.710 0.4953 -0.6277 -0.1821 490DOPC C2858439 8.947 1.890 5.799 -0.5194 0.0541 -0.6300 490DOPC H8R58440 8.868 1.818 5.767 -0.3073 -0.7010 0.5024 490DOPC H8S58441 8.903 1.982 5.843 0.6392 -0.2769 1.3302 490DOPC C2958442 9.040 1.828 5.909 0.0958 0.0976 0.2209 490DOPC H9R58443 9.085 1.734 5.872 0.9116 0.3550 0.5416 490DOPC C21058444 9.064 1.876 6.029 0.1631 0.3622 0.4278 490DOPC H10R58445 9.144 1.826 6.086 0.3208 0.5502 0.3736 490DOPC C21158446 9.013 2.011 6.080 -0.4299 -0.0652 0.0628 490DOPC H11R58447 8.976 2.083 6.003 1.4497 0.3866 -0.4727 490DOPC H11S58448 9.102 2.054 6.130 -1.7744 0.8973 1.7507 490DOPC C21258449 8.906 1.998 6.194 -0.4351 0.5617 -0.7184 490DOPC H12R58450 8.937 1.910 6.253 -0.7181 -0.4881 -2.0786 490DOPC H12S58451 8.809 1.985 6.143 -1.5644 -1.4698 1.7539 490DOPC C21358452 8.875 2.123 6.278 0.0792 -0.6435 -0.5137 490DOPC H13R58453 8.787 2.096 6.340 0.5154 -1.7460 -0.3459 490DOPC H13S58454 8.861 2.209 6.209 0.1227 0.1785 0.4764 490DOPC C21458455 8.981 2.157 6.387 -0.6024 -1.1773 0.3609 490DOPC H14R58456 8.940 2.240 6.449 -0.6267 -0.5633 -0.4547 490DOPC H14S58457 9.076 2.188 6.337 -1.4345 -0.3591 -0.7601 490DOPC C21558458 9.019 2.042 6.483 0.2921 -0.2668 -0.6338 490DOPC H15R58459 9.090 2.092 6.552 -1.4673 1.0172 0.3204 490DOPC H15S58460 9.078 1.960 6.437 0.4028 0.1306 -1.1995 490DOPC C21658461 8.898 1.986 6.564 0.5339 -0.2388 -0.3006 490DOPC H16R58462 8.829 1.930 6.498 -0.2461 -1.3073 1.3583 490DOPC H16S58463 8.843 2.069 6.614 1.9224 0.7665 -0.3776 490DOPC C21758464 8.934 1.899 6.685 -1.0329 0.3676 -0.0488 490DOPC H17R58465 8.973 1.800 6.654 -1.9398 -0.3211 0.9066 490DOPC H17S58466 8.837 1.874 6.733 -0.0188 -1.1808 1.3256 490DOPC C21858467 9.027 1.966 6.791 -0.4573 0.9593 -0.0961 490DOPC H18R58468 9.020 2.077 6.792 -0.0759 1.0047 -1.4000 490DOPC H18S58469 9.132 1.931 6.788 -1.2174 -1.6028 0.6690 490DOPC H18T58470 8.993 1.926 6.889 -0.9581 -1.5209 -1.2199 490DOPC C3358471 9.523 2.157 5.210 -0.0445 -0.4407 -0.7844 490DOPC H3X58472 9.617 2.116 5.255 -0.1029 1.4957 1.2645 490DOPC H3Y58473 9.456 2.068 5.210 -0.1347 -0.3792 -0.1041 490DOPC C3458474 9.461 2.261 5.307 -0.4411 0.0308 -0.3257 490DOPC H4X58475 9.375 2.308 5.255 -2.7367 -1.1342 2.1958 490DOPC H4Y58476 9.536 2.339 5.332 -0.4115 0.0897 -0.5853 490DOPC C3558477 9.406 2.190 5.431 0.4645 -0.1341 -0.3515 490DOPC H5X58478 9.481 2.159 5.506 -2.3644 0.4259 2.9695 490DOPC H5Y58479 9.351 2.096 5.408 -0.1914 -0.3011 1.7196 490DOPC C3658480 9.312 2.281 5.515 -0.2320 -0.1556 -0.0491 490DOPC H6X58481 9.222 2.302 5.454 -0.9595 0.4252 1.1913 490DOPC H6Y58482 9.269 2.212 5.591 -0.6288 0.5188 0.3429 490DOPC C3758483 9.376 2.406 5.575 -0.2830 0.6774 -0.5110 490DOPC H7X58484 9.482 2.384 5.598 -1.1305 0.1695 3.6740 490DOPC H7Y58485 9.382 2.490 5.503 -0.7062 0.3138 -0.9812 490DOPC C3858486 9.316 2.441 5.709 0.1909 -0.7676 -0.6090 490DOPC H8X58487 9.211 2.474 5.691 0.5312 0.9631 0.4012 490DOPC H8Y58488 9.375 2.528 5.744 -2.9508 1.5750 -0.6297 490DOPC C3958489 9.319 2.322 5.806 -0.7777 -0.2499 -0.4668 490DOPC H9X58490 9.409 2.259 5.798 0.2779 1.3659 -1.8532 490DOPC C31058491 9.241 2.315 5.919 -1.1463 -0.1318 0.2731 490DOPC H10X58492 9.257 2.227 5.984 -0.7435 -0.0562 0.2754 490DOPC C31158493 9.141 2.419 5.964 -0.1896 0.0161 0.8231 490DOPC H11X58494 9.038 2.378 5.973 -0.6695 0.3825 -2.1179 490DOPC H11Y58495 9.145 2.500 5.889 2.3046 0.7961 1.7043 490DOPC C31258496 9.194 2.492 6.092 -0.4121 1.0144 -0.0153 490DOPC H12X58497 9.132 2.581 6.117 1.8426 1.9563 2.6566 490DOPC H12Y58498 9.296 2.530 6.069 -0.5823 0.7135 -1.3747 490DOPC C31358499 9.201 2.407 6.222 -0.7413 0.7401 0.4684 490DOPC H13X58500 9.139 2.447 6.305 -1.5728 -0.9436 0.7129 490DOPC H13Y58501 9.161 2.304 6.204 -0.4597 0.6850 0.1498 490DOPC C31458502 9.343 2.417 6.276 -0.0158 0.4060 -0.3072 490DOPC H14X58503 9.421 2.356 6.227 1.0017 -0.5246 2.3027 490DOPC H14Y58504 9.366 2.526 6.284 -0.7884 0.4572 2.4333 490DOPC C31558505 9.357 2.359 6.421 -0.1825 -0.2093 0.1099 490DOPC H15X58506 9.258 2.370 6.472 -0.9050 -0.2275 -1.2614 490DOPC H15Y58507 9.427 2.425 6.478 -0.1664 -0.7534 0.7317 490DOPC C31658508 9.392 2.209 6.434 0.7395 -0.0586 -0.2399 490DOPC H16X58509 9.311 2.149 6.389 -0.1532 1.7539 -1.1339 490DOPC H16Y58510 9.487 2.187 6.380 0.9274 2.3186 -1.0143 490DOPC C31758511 9.414 2.158 6.576 -0.3582 -0.0782 0.1431 490DOPC H17X58512 9.467 2.223 6.648 -0.3983 -0.3805 0.4509 490DOPC H17Y58513 9.310 2.144 6.613 -0.4973 2.5269 0.8996 490DOPC C31858514 9.474 2.019 6.568 0.0061 -0.4979 0.3097 490DOPC H18X58515 9.428 1.970 6.479 0.1905 -2.0619 1.0556 490DOPC H18Y58516 9.583 2.026 6.546 -0.2004 -1.5705 -1.2725 490DOPC H18Z58517 9.456 1.962 6.661 0.6466 -0.3586 0.5248 491SOD SOD58518 2.394 10.737 10.251 -0.3011 -0.7609 0.0413 492SOD SOD58519 1.993 1.901 11.709 -0.2328 -0.1212 0.1529 493SOD SOD58520 11.877 8.958 8.386 0.1032 -0.5291 -0.4702 494SOD SOD58521 11.592 5.866 2.241 -0.1372 -0.1057 -0.2237 495SOD SOD58522 11.917 7.187 0.677 0.8978 -0.0784 0.0098 496SOD SOD58523 1.473 0.513 3.442 -0.0011 -0.1606 -0.2789 497SOD SOD58524 10.817 1.356 8.553 0.4516 0.5623 -0.3786 498SOD SOD58525 2.096 11.488 4.784 0.1053 -0.2796 0.1538 499SOD SOD58526 4.804 10.717 0.034 0.1551 -0.5286 0.1234 500SOD SOD58527 7.288 2.601 12.302 0.4023 -0.2548 -0.2943 501SOD SOD58528 5.265 11.602 9.789 0.3423 -0.0670 -0.0460 502SOD SOD58529 1.114 10.402 2.318 0.2794 0.2848 0.1867 503SOD SOD58530 4.925 6.859 2.223 -0.0240 0.0116 -0.1256 504SOD SOD58531 1.158 0.457 1.252 -0.2080 0.1257 -0.1325 505SOD SOD58532 10.785 1.187 2.631 0.3770 -0.0185 0.0927 506SOD SOD58533 1.268 4.944 3.498 0.2331 -0.3076 0.1152 507SOD SOD58534 8.821 8.557 9.021 0.0156 -0.4003 -0.5204 508SOD SOD58535 9.358 2.034 12.810 0.5416 0.1051 -0.0144 509SOD SOD58536 1.175 6.195 3.760 -0.2539 0.3842 0.0256 510SOD SOD58537 1.574 6.532 1.253 -0.0261 0.1012 -0.1348 511SOD SOD58538 7.308 10.101 12.891 -0.0202 -0.1519 -0.2647 512SOD SOD58539 4.681 0.239 9.034 0.0226 0.1688 -0.0880 513SOD SOD58540 11.396 5.327 11.025 -0.4446 0.3076 -0.2965 514SOD SOD58541 3.698 11.245 9.810 0.0277 0.2349 0.1845 515SOD SOD58542 1.394 1.983 0.116 -0.0598 -0.0903 0.0825 516SOD SOD58543 1.179 10.487 10.741 -0.3913 -0.0197 0.3670 517SOD SOD58544 10.391 11.008 12.441 0.1344 -0.1162 0.3533 518SOD SOD58545 5.070 1.146 1.901 -0.2064 -0.5501 0.1568 519SOD SOD58546 9.610 9.054 0.033 0.5298 -0.3749 -0.0975 520SOD SOD58547 1.974 11.618 10.348 0.0938 0.0542 0.1750 521SOD SOD58548 9.721 10.513 10.601 0.0640 -0.2900 0.2292 522SOD SOD58549 4.846 6.936 0.056 0.0510 0.9186 -0.1952 523SOD SOD58550 6.522 5.533 4.909 0.3555 -0.0876 -0.0663 524SOD SOD58551 5.004 2.871 4.737 -0.0595 0.3270 -0.4466 525SOD SOD58552 5.109 8.682 9.340 0.5909 -0.2712 0.3767 526SOD SOD58553 7.840 1.757 11.378 -0.0605 -0.0829 -0.2913 527SOD SOD58554 9.651 3.564 0.580 -0.5815 0.0655 0.1171 528SOD SOD58555 3.965 11.094 9.340 -0.1950 0.0949 -0.0296 529SOD SOD58556 11.452 6.840 3.049 -0.2007 0.1588 -0.3673 530SOD SOD58557 3.250 10.987 4.212 -0.4648 0.1341 -0.0132 531SOD SOD58558 7.042 3.835 10.578 -0.1863 -0.3867 -0.0919 532SOD SOD58559 10.892 1.218 3.332 -0.0740 -0.0716 0.4887 533SOD SOD58560 5.144 0.353 3.288 0.4160 0.6555 0.4824 534SOD SOD58561 11.573 5.421 0.698 -0.5569 0.0245 0.0984 535SOD SOD58562 6.471 11.464 1.989 0.0049 -0.2571 0.4228 536SOD SOD58563 3.451 6.097 4.071 -0.5339 -0.2912 0.3276 537SOD SOD58564 8.489 7.902 12.491 -1.3499 0.2214 -0.3919 538SOD SOD58565 11.826 2.496 1.947 0.0524 -0.5013 0.5216 539SOD SOD58566 8.598 4.539 9.130 -0.3532 0.3983 -0.1181 540SOD SOD58567 8.560 1.126 2.144 0.3708 -0.7699 0.2235 541SOD SOD58568 11.232 11.195 12.608 0.0708 0.0329 -0.2859 542SOD SOD58569 1.615 10.870 2.626 -0.2752 0.5406 -0.4307 543SOD SOD58570 8.216 8.469 4.852 0.0052 -0.4947 -0.2429 544SOD SOD58571 5.583 1.708 4.008 0.0542 -0.2053 -0.0573 545SOD SOD58572 10.160 8.381 11.932 -0.3913 -0.2708 -0.7190 546SOD SOD58573 0.657 6.797 8.853 0.0051 0.0589 0.4665 547SOD SOD58574 11.094 1.017 12.708 0.1225 0.1414 0.1439 548SOD SOD58575 9.590 5.906 10.925 0.3859 0.3488 -0.0740 549SOD SOD58576 5.988 9.513 1.492 -0.0913 -0.6757 0.5527 550SOD SOD58577 5.962 2.532 8.305 0.3429 0.8245 -0.0778 551SOD SOD58578 4.524 3.968 2.868 0.0243 0.3939 0.4437 552SOD SOD58579 0.670 2.579 9.757 0.0121 -0.2550 0.4979 553SOD SOD58580 11.381 10.769 2.508 -0.1454 -0.3486 -0.0664 554SOD SOD58581 7.557 4.435 10.135 0.1410 -0.1150 -0.0088 555SOD SOD58582 0.268 1.412 3.028 0.2509 -0.0934 0.2626 556SOD SOD58583 3.558 0.245 8.729 -0.0955 0.6663 0.3471 557SOD SOD58584 6.407 6.358 11.545 -0.1126 -0.5326 0.1169 558SOD SOD58585 10.747 7.575 12.353 -0.4866 -0.1545 0.1882 559SOD SOD58586 3.795 6.565 1.248 -0.3727 -0.1185 0.0375 560SOD SOD58587 6.790 6.320 1.643 -0.1087 0.1508 -0.2940 561SOD SOD58588 3.583 4.171 12.887 -0.2743 0.1698 -0.6922 562SOD SOD58589 9.892 2.449 3.917 0.4342 0.1059 -0.0261 563SOD SOD58590 1.598 5.554 2.398 0.0581 -0.1227 0.7876 564SOD SOD58591 2.543 9.951 10.853 0.5748 -0.1419 0.4253 565SOD SOD58592 8.986 9.492 1.750 0.2217 -0.1106 0.0637 566SOD SOD58593 8.412 0.576 12.430 -0.4192 0.2865 0.1644 567SOD SOD58594 2.411 3.848 1.131 -0.1775 -0.0327 0.0692 568SOD SOD58595 4.054 11.618 12.238 -0.0857 -0.1071 -0.7683 569SOD SOD58596 7.586 5.311 8.385 0.0627 -0.0077 0.2233 570SOD SOD58597 8.713 7.347 8.355 -0.6566 -0.1205 -0.5844 571SOD SOD58598 4.198 0.563 2.099 -0.0925 -0.1299 -0.5951 572SOD SOD58599 10.423 9.720 9.293 -0.4618 0.0052 0.4441 573SOD SOD58600 6.991 8.270 2.483 0.0225 -0.3308 0.3542 574SOD SOD58601 11.852 2.086 2.403 0.7501 0.2650 -0.0189 575SOD SOD58602 3.039 5.888 4.565 0.4477 0.0671 -0.4761 576SOD SOD58603 9.289 5.104 12.750 -0.0231 -0.3740 -0.2927 577SOD SOD58604 2.824 8.455 2.035 -0.1395 -0.2386 0.0671 578SOD SOD58605 1.034 3.086 11.319 -0.7412 0.2338 -0.0104 579SOD SOD58606 11.819 8.170 3.478 0.0744 -0.4630 0.1757 580SOD SOD58607 6.154 0.766 8.786 -0.2877 0.7225 -0.2915 581SOD SOD58608 2.124 0.220 2.163 0.5312 0.2589 -0.6242 582SOD SOD58609 3.073 7.638 10.704 0.2259 -0.3495 0.4385 583SOD SOD58610 10.658 2.015 4.888 -0.2260 0.7040 -0.2092 584SOD SOD58611 7.090 9.925 3.624 0.0749 0.4196 -0.0837 585SOD SOD58612 8.749 7.143 1.472 0.1950 -0.8710 0.0012 586SOD SOD58613 8.503 5.332 11.211 0.1767 -0.1410 -0.0746 587SOD SOD58614 0.672 4.798 1.380 0.2018 0.0542 0.7211 588SOD SOD58615 0.887 7.328 3.367 0.3504 -0.3674 0.1025 589SOD SOD58616 8.275 4.900 12.595 -0.4683 -0.0959 -0.0090 590SOD SOD58617 0.849 11.765 1.087 -0.0769 -0.2994 0.1598 591SOD SOD58618 9.260 9.111 2.037 0.0941 -0.4016 0.1840 592SOD SOD58619 11.672 1.863 10.991 -0.0203 -0.4549 -0.2804 593SOD SOD58620 3.207 4.937 12.277 -0.7176 0.4697 -0.0797 594SOD SOD58621 3.190 9.877 8.619 -0.2279 -0.1561 -0.1820 595SOD SOD58622 10.772 0.887 10.832 -0.1470 0.3735 0.4089 596SOD SOD58623 2.053 0.192 9.742 0.3929 -0.0018 -0.0138 597SOD SOD58624 7.308 11.290 10.069 -0.0645 0.1286 0.4842 598SOD SOD58625 11.310 10.708 0.819 0.0390 0.5962 -0.1668 599SOD SOD58626 8.416 1.583 0.394 0.2371 0.1102 -0.0414 600SOD SOD58627 5.118 10.189 12.818 -0.4491 0.3203 -0.1559 601SOD SOD58628 11.731 1.458 8.946 -0.1773 -0.1405 -0.2097 602SOD SOD58629 4.739 8.538 5.048 0.2582 0.5796 0.2919 603SOD SOD58630 0.435 7.689 11.857 0.0078 0.1067 -0.0490 604SOD SOD58631 8.191 11.631 8.578 -0.0314 0.0539 0.0871 605SOD SOD58632 9.251 9.643 3.702 0.1833 -0.1722 0.1435 606SOD SOD58633 10.965 11.162 3.801 -0.1118 0.0284 -0.5824 607SOD SOD58634 7.442 9.056 10.707 0.1105 -0.2480 -0.3031 608SOD SOD58635 0.721 0.357 0.012 -0.7787 -0.1774 0.0402 609SOD SOD58636 6.363 5.415 2.969 0.3468 -0.1701 0.2205 610CLA CLA58637 10.298 7.600 0.176 -0.3077 0.1849 0.2239 611CLA CLA58638 11.700 7.969 3.338 0.0339 0.3808 0.1990 612CLA CLA58639 0.459 4.973 11.973 0.5418 -0.0617 -0.4269 613CLA CLA58640 9.250 6.750 11.397 0.0033 -0.2077 -0.0044 614CLA CLA58641 3.236 7.313 3.649 0.1685 0.0224 -0.1960 615CLA CLA58642 0.437 3.067 2.204 -0.3546 -0.1081 -0.0255 616CLA CLA58643 3.265 4.084 9.744 0.1885 0.3499 0.2367 617CLA CLA58644 11.155 7.765 12.417 0.1971 0.0997 0.3456 618CLA CLA58645 8.886 1.302 10.184 -0.1546 -0.2605 0.2258 619CLA CLA58646 1.726 11.910 8.829 -0.3710 0.2691 -0.3380 620CLA CLA58647 5.594 4.436 1.756 -0.3727 -0.0302 0.0849 621CLA CLA58648 8.062 3.703 1.169 0.1869 0.3519 0.3070 622CLA CLA58649 0.404 8.338 8.516 -0.1878 0.0379 0.1881 623CLA CLA58650 0.012 7.448 0.261 0.2045 0.5105 -0.4227 624CLA CLA58651 7.833 7.349 12.071 -0.2975 0.0191 -0.1787 625CLA CLA58652 8.836 9.680 1.659 -0.2539 -0.1564 0.1726 626CLA CLA58653 3.614 10.732 9.439 0.2806 -0.0416 -0.1384 627CLA CLA58654 5.419 10.447 0.337 -0.2504 -0.4627 -0.0149 628CLA CLA58655 11.913 5.138 9.211 -0.1035 0.0540 0.0391 629CLA CLA58656 8.729 9.636 0.580 0.2091 -0.1730 -0.3111 630CLA CLA58657 10.374 7.205 0.829 0.0659 -0.6669 -0.3047 631CLA CLA58658 5.582 5.420 4.192 0.0411 0.2881 -0.1922 632CLA CLA58659 9.365 5.630 2.886 0.1154 0.4502 0.0826 633CLA CLA58660 11.459 9.311 2.704 0.3802 -0.4652 -0.1175 634CLA CLA58661 6.350 0.377 2.656 -0.2455 0.2807 0.4310 635CLA CLA58662 0.367 8.063 3.284 0.3035 0.7148 0.0281 636CLA CLA58663 5.769 3.546 10.382 0.4209 -0.3799 0.4795 637CLA CLA58664 11.440 9.534 11.112 -0.1841 0.1384 0.2193 638CLA CLA58665 1.202 11.575 11.336 -0.1595 0.1155 -0.3532 639CLA CLA58666 0.714 1.178 11.913 -0.1693 -0.3264 0.3875 640CLA CLA58667 4.857 4.125 2.310 -0.1846 0.2673 -0.4715 641CLA CLA58668 0.544 4.867 3.968 0.1277 -0.2532 0.5080 642CLA CLA58669 7.263 5.553 12.112 -0.4832 0.0471 0.1487 643CLA CLA58670 0.198 4.738 9.463 -0.5108 -0.0452 0.0802 644CLA CLA58671 9.572 4.450 11.335 0.1942 -0.3997 -0.2293 645CLA CLA58672 5.074 7.972 1.559 0.1181 -0.1356 0.3097 646CLA CLA58673 9.037 8.963 11.757 -0.4588 -0.3012 -0.5575 647CLA CLA58674 3.212 3.491 4.051 0.1880 -0.0574 0.1623 648CLA CLA58675 5.045 7.270 2.365 0.3663 0.1577 -0.0433 649CLA CLA58676 9.116 9.209 9.110 0.2721 -0.0940 -0.1211 650CLA CLA58677 8.058 9.086 1.809 -0.0456 -0.1508 0.1005 651CLA CLA58678 10.515 6.326 0.749 0.0790 0.0829 0.5290 652CLA CLA58679 10.911 5.654 3.949 -0.5539 0.0864 0.0776 653CLA CLA58680 7.272 2.547 1.847 0.2066 0.4347 0.1721 654CLA CLA58681 1.394 11.681 3.589 -0.2829 0.0445 0.1289 655CLA CLA58682 0.813 0.104 1.521 -0.5024 0.0840 -0.1059 656CLA CLA58683 11.204 11.770 10.289 0.0479 -0.4005 -0.0495 657CLA CLA58684 7.947 8.570 3.944 0.3563 0.1203 -0.0033 658CLA CLA58685 9.105 3.410 3.703 -0.1506 -0.0216 -0.0831 659CLA CLA58686 6.846 3.762 4.332 0.2080 0.1716 0.3134 660CLA CLA58687 9.850 8.910 9.861 0.0149 -0.2681 0.0033 661CLA CLA58688 2.449 4.427 1.304 0.1673 0.2548 -0.0970 662CLA CLA58689 3.437 5.210 12.036 0.1965 -0.3985 -0.8089 663CLA CLA58690 4.027 11.762 9.561 -0.2399 -0.1008 -0.0568 664CLA CLA58691 9.909 10.179 12.542 -0.1121 -0.6770 -0.1942 665CLA CLA58692 11.038 9.294 1.939 0.0556 -0.1514 0.3433 666CLA CLA58693 7.911 2.770 9.431 0.0993 -0.9489 -0.1560 667CLA CLA58694 6.077 6.157 1.369 0.5499 -0.1130 -0.1098 668CLA CLA58695 7.411 6.988 10.994 0.2849 0.0270 0.4636 669CLA CLA58696 6.628 9.853 12.904 -0.2943 -0.2246 -0.2299 670CLA CLA58697 2.315 6.684 12.144 -0.2425 -0.0189 -0.0681 671CLA CLA58698 8.604 2.035 3.653 0.1105 -0.0290 0.0847 672CLA CLA58699 8.106 0.990 3.236 -0.2028 -0.4087 0.4208 673CLA CLA58700 0.215 0.899 0.432 -0.3320 -0.2471 0.1648 674CLA CLA58701 11.857 1.392 2.571 0.0266 0.1572 -0.2695 675CLA CLA58702 4.201 0.640 3.329 0.3002 0.2820 -0.7138 676CLA CLA58703 2.449 9.114 9.004 -0.0582 0.1668 -0.0537 677CLA CLA58704 1.649 5.876 3.036 0.2300 0.0505 0.1014 678CLA CLA58705 1.073 7.603 2.462 -0.0815 0.0540 0.0291 679CLA CLA58706 2.015 9.646 2.164 0.0205 0.0692 -0.0043 680CLA CLA58707 2.048 9.252 9.266 -0.1244 0.3227 -0.1943 681CLA CLA58708 4.898 0.906 11.662 0.3808 -0.1625 -0.3427 682CLA CLA58709 8.825 4.694 10.058 -0.4138 0.4204 0.3368 683CLA CLA58710 5.931 5.648 0.249 -0.0801 -0.0930 0.0300 684CLA CLA58711 2.942 11.355 10.935 -0.0018 0.2013 0.0138 685CLA CLA58712 10.808 4.618 0.861 0.4402 0.0610 -0.1326 686CLA CLA58713 2.919 8.679 11.390 -0.3116 -0.0608 -0.0753 687CLA CLA58714 4.520 11.202 11.430 0.5517 0.1224 -0.0835 688CLA CLA58715 4.601 7.936 10.963 -0.1560 0.5958 0.0680 689CLA CLA58716 11.207 10.785 3.756 0.0893 -0.2051 -0.3034 690CLA CLA58717 6.414 8.517 10.164 0.4706 0.0215 -0.4781 691CLA CLA58718 1.548 1.970 1.068 -0.2936 0.5631 0.6242 692CLA CLA58719 3.178 5.701 2.606 -0.3120 0.2793 0.6883 693CLA CLA58720 6.849 0.410 1.873 0.1651 0.3758 0.1554 694CLA CLA58721 8.707 0.897 11.612 0.0679 -0.4571 0.2854 695CLA CLA58722 3.789 11.110 2.720 0.1617 -0.2601 -0.1169 696CLA CLA58723 0.159 11.062 0.078 0.2240 0.0390 -0.1972 697CLA CLA58724 3.787 10.870 11.160 0.1257 -0.3384 0.0171 698CLA CLA58725 11.615 1.464 0.347 -0.0071 0.2431 -0.2825 699CLA CLA58726 11.073 10.944 9.093 0.2138 0.2650 -0.1526 700CLA CLA58727 4.935 9.501 12.540 0.0162 0.3805 0.1245 701CLA CLA58728 8.959 8.429 2.540 -0.1188 -0.1642 -0.1516 702CLA CLA58729 6.146 7.043 10.722 -0.1854 0.3023 0.0541 703CLA CLA58730 6.085 5.800 2.608 0.3525 -0.5156 0.1294 704CLA CLA58731 7.334 2.639 11.840 -0.0038 0.5160 0.6159 705CLA CLA58732 2.012 9.761 11.310 0.1719 0.1766 0.3652 706CLA CLA58733 11.079 2.483 3.622 0.8601 0.4571 0.0608 707CLA CLA58734 0.631 2.970 11.038 0.2131 0.3499 0.1711 708CLA CLA58735 0.822 7.074 9.784 -0.3535 0.0547 0.2806 709CLA CLA58736 1.946 4.642 3.205 0.0602 0.0459 0.4279 710CLA CLA58737 0.815 10.804 0.974 0.3673 -0.0784 0.5110 711CLA CLA58738 1.092 2.292 0.000 -0.3348 -0.0907 -0.3799 712CLA CLA58739 1.409 1.297 11.650 -0.3166 -0.0203 -0.1094 713CLA CLA58740 1.610 3.768 12.312 -0.0311 0.4687 0.0624 714CLA CLA58741 6.512 2.075 12.539 -0.4075 0.2069 0.2959 715CLA CLA58742 1.568 2.510 11.716 0.3574 0.1427 -0.4398 716CLA CLA58743 10.272 10.450 9.555 -0.1578 -0.1706 0.2210 717CLA CLA58744 5.718 11.765 1.334 -0.0014 0.2785 0.0483 718CLA CLA58745 8.536 6.975 1.394 -0.1831 0.0146 -0.3046 719CLA CLA58746 6.416 5.199 0.417 0.1195 0.1769 0.5658 720CLA CLA58747 1.182 7.046 10.697 0.1257 0.1523 -0.1858 721CLA CLA58748 0.018 5.349 2.298 -0.2185 -0.4624 0.1549 722CLA CLA58749 7.716 10.589 11.390 -0.0902 -0.0277 0.0010 723CLA CLA58750 0.017 9.861 1.911 -0.0328 -0.3204 0.1209 724CLA CLA58751 0.923 11.337 1.413 -0.0250 0.0185 0.6592 725CLA CLA58752 2.012 11.846 9.894 0.0973 0.0518 0.2289 726CLA CLA58753 3.336 6.009 12.190 -0.0195 -0.3743 0.1169 727TIP3 OH258754 9.959 9.939 3.897 0.4147 0.1985 -0.5884 727TIP3 H158755 9.917 9.980 3.972 0.9164 2.0422 -1.2526 727TIP3 H258756 10.053 9.950 3.913 0.6441 -1.9682 -0.1409 728TIP3 OH258757 7.880 10.579 10.366 -0.1602 -0.3545 0.3195 728TIP3 H158758 7.958 10.525 10.379 0.7111 0.4395 -1.2448 728TIP3 H258759 7.827 10.529 10.304 -0.2264 -0.2655 0.3045 729TIP3 OH258760 2.675 10.351 9.215 0.0719 -0.1745 -0.0831 729TIP3 H158761 2.753 10.309 9.178 -0.6796 -0.6792 -1.1512 729TIP3 H258762 2.626 10.381 9.138 0.1234 1.8628 0.6153 730TIP3 OH258763 9.343 3.600 2.564 -0.2118 -0.3358 0.2114 730TIP3 H158764 9.332 3.514 2.523 -0.2263 0.2516 -1.0644 730TIP3 H258765 9.336 3.662 2.492 0.4434 0.7085 1.0161 731TIP3 OH258766 2.370 4.910 4.114 0.1939 0.5080 0.1782 731TIP3 H158767 2.311 4.866 4.176 1.4552 -0.0510 1.0213 731TIP3 H258768 2.311 4.961 4.058 -1.1389 -0.5223 0.5738 732TIP3 OH258769 5.917 8.147 11.808 -0.0930 -0.0341 0.2471 732TIP3 H158770 5.863 8.152 11.729 -1.6547 -0.2861 1.2499 732TIP3 H258771 5.995 8.199 11.788 0.1657 -1.1668 -1.8998 733TIP3 OH258772 11.836 6.238 2.086 -0.1670 0.6919 -0.6490 733TIP3 H158773 11.885 6.206 2.010 -1.6208 0.3155 -1.4475 733TIP3 H258774 11.884 6.316 2.114 1.5318 -0.2682 -0.7170 734TIP3 OH258775 0.936 4.698 3.542 0.1400 -0.1655 -0.5736 734TIP3 H158776 0.883 4.750 3.601 0.9887 0.2545 -0.1591 734TIP3 H258777 1.018 4.748 3.532 0.1342 -0.3637 -1.8691 735TIP3 OH258778 10.484 2.368 1.608 0.0832 0.1331 0.1189 735TIP3 H158779 10.503 2.279 1.638 -0.0165 0.0054 -0.2002 735TIP3 H258780 10.402 2.360 1.560 -1.0910 0.7574 1.9020 736TIP3 OH258781 3.250 7.378 0.274 -0.6614 0.3338 -0.4765 736TIP3 H158782 3.182 7.314 0.251 -0.8515 0.5743 -0.5950 736TIP3 H258783 3.206 7.439 0.333 -0.2483 -0.1237 0.3158 737TIP3 OH258784 9.584 7.246 1.405 -0.2038 0.0810 -0.1225 737TIP3 H158785 9.552 7.283 1.323 -1.0112 0.1951 0.2412 737TIP3 H258786 9.539 7.295 1.473 0.4543 -0.0214 0.3975 738TIP3 OH258787 0.744 9.078 2.536 -0.7414 0.1088 0.0841 738TIP3 H158788 0.774 9.149 2.593 -0.2402 0.9187 -1.1380 738TIP3 H258789 0.655 9.059 2.565 0.1637 -0.9336 2.4569 739TIP3 OH258790 7.006 9.487 1.156 0.2235 0.1826 0.5433 739TIP3 H158791 7.022 9.397 1.185 -0.4142 0.2596 1.1755 739TIP3 H258792 7.020 9.485 1.062 -0.8890 -0.8494 0.3737 740TIP3 OH258793 7.129 8.032 1.391 0.3474 0.5431 0.1471 740TIP3 H158794 7.211 8.077 1.410 0.4221 0.3530 0.2826 740TIP3 H258795 7.067 8.102 1.371 1.1185 0.6196 -2.3068 741TIP3 OH258796 1.124 4.087 2.229 0.1901 0.1054 -0.0098 741TIP3 H158797 1.181 4.026 2.277 -1.4642 -1.5665 -0.0752 741TIP3 H258798 1.053 4.105 2.290 0.2811 1.4505 -0.2702 742TIP3 OH258799 8.886 3.119 11.990 0.0781 -0.7044 -0.2405 742TIP3 H158800 8.937 3.132 11.909 -0.8939 -1.6749 -1.0483 742TIP3 H258801 8.929 3.045 12.033 0.8185 0.0420 0.3508 743TIP3 OH258802 6.537 4.355 10.622 -0.6601 0.1188 0.3919 743TIP3 H158803 6.601 4.427 10.614 0.7725 -1.2712 -1.7413 743TIP3 H258804 6.590 4.279 10.643 -1.9701 -0.6075 1.1129 744TIP3 OH258805 10.899 6.424 2.614 0.9922 -0.1631 0.2639 744TIP3 H158806 10.883 6.365 2.540 0.7959 -0.7681 0.7800 744TIP3 H258807 10.875 6.373 2.691 0.8864 0.5743 0.7299 745TIP3 OH258808 4.242 11.305 1.137 0.8283 -0.3503 0.6731 745TIP3 H158809 4.304 11.340 1.073 -0.3800 1.1605 0.2783 745TIP3 H258810 4.276 11.334 1.222 -0.9280 3.3410 0.2971 746TIP3 OH258811 3.443 4.443 2.874 -0.6713 -0.0255 0.3517 746TIP3 H158812 3.456 4.446 2.779 0.5850 -1.4483 0.4272 746TIP3 H258813 3.375 4.507 2.891 -1.6065 -0.4113 -1.6219 747TIP3 OH258814 4.614 2.188 0.964 -0.0347 0.0195 -0.1409 747TIP3 H158815 4.627 2.253 0.895 0.0750 0.0965 -0.0494 747TIP3 H258816 4.622 2.238 1.046 -0.5959 0.0058 -0.0775 748TIP3 OH258817 1.690 5.925 1.360 0.0994 0.7021 0.6245 748TIP3 H158818 1.602 5.897 1.384 -0.3282 0.9159 -0.6170 748TIP3 H258819 1.745 5.848 1.377 -0.1565 0.8302 2.1882 749TIP3 OH258820 6.335 9.412 0.896 0.0491 0.3500 0.6956 749TIP3 H158821 6.308 9.381 0.983 2.3009 -2.0350 0.7024 749TIP3 H258822 6.287 9.356 0.835 -0.4800 1.0805 0.4323 750TIP3 OH258823 6.905 6.748 12.541 0.6069 0.2652 -0.6604 750TIP3 H158824 6.926 6.716 12.629 2.0353 -0.1718 -1.1172 750TIP3 H258825 6.978 6.717 12.487 -0.0523 0.8470 -1.9276 751TIP3 OH258826 10.330 2.361 1.991 0.7327 -0.0791 0.6120 751TIP3 H158827 10.332 2.437 2.048 1.7065 0.3809 0.0085 751TIP3 H258828 10.239 2.332 1.991 0.2487 1.3814 0.4671 752TIP3 OH258829 8.770 3.417 1.140 0.0408 0.0806 -0.3729 752TIP3 H158830 8.716 3.414 1.219 1.5555 -1.7896 0.6708 752TIP3 H258831 8.709 3.442 1.071 -1.6242 0.4471 1.1456 753TIP3 OH258832 6.864 8.334 12.306 0.2154 0.4324 -0.1653 753TIP3 H158833 6.826 8.313 12.221 -1.3655 0.7005 0.4366 753TIP3 H258834 6.848 8.427 12.318 1.7636 0.7266 -0.1949 754TIP3 OH258835 6.459 0.934 3.642 -0.3013 0.6172 0.2589 754TIP3 H158836 6.470 0.941 3.737 0.8518 -0.5522 0.2435 754TIP3 H258837 6.535 0.883 3.613 -1.2849 -0.1130 -1.1416 755TIP3 OH258838 0.054 2.709 8.987 0.0932 -0.6792 0.2271 755TIP3 H158839 0.071 2.630 8.936 -1.1399 -0.5154 -0.4984 755TIP3 H258840 -0.040 2.704 9.006 0.2337 0.0413 1.1799 756TIP3 OH258841 8.779 1.809 3.292 -0.1648 0.3996 -0.4619 756TIP3 H158842 8.825 1.885 3.257 -0.4126 -0.0661 -1.8620 756TIP3 H258843 8.710 1.791 3.228 1.3756 -2.4396 -1.4871 757TIP3 OH258844 6.561 6.065 10.973 0.0903 -0.2256 0.1871 757TIP3 H158845 6.638 6.061 11.029 0.7071 -0.3869 -0.6447 757TIP3 H258846 6.575 6.144 10.920 0.8797 -1.5043 -1.6091 758TIP3 OH258847 7.753 4.584 2.376 0.4161 0.0512 0.1243 758TIP3 H158848 7.770 4.661 2.322 0.0989 -0.1962 -0.3286 758TIP3 H258849 7.793 4.605 2.461 -1.2863 1.5094 0.6282 759TIP3 OH258850 10.128 7.319 0.668 -0.5601 -0.1174 -0.4047 759TIP3 H158851 10.058 7.364 0.716 1.7087 1.0295 2.0800 759TIP3 H258852 10.147 7.241 0.720 2.0274 1.1943 0.7767 760TIP3 OH258853 11.657 6.798 1.414 0.7134 -0.1077 -0.3938 760TIP3 H158854 11.588 6.864 1.406 -0.3042 -0.7191 2.2648 760TIP3 H258855 11.625 6.724 1.362 -0.1225 0.0080 -0.0624 761TIP3 OH258856 11.373 5.879 10.950 0.2489 0.2957 0.0052 761TIP3 H158857 11.413 5.840 11.028 -2.3605 -1.6415 0.5075 761TIP3 H258858 11.324 5.954 10.984 -0.2179 -0.0602 0.1338 762TIP3 OH258859 11.328 7.150 1.004 -0.2580 0.2817 0.1143 762TIP3 H158860 11.299 7.237 1.032 -0.3312 -0.0423 1.1022 762TIP3 H258861 11.247 7.100 0.992 -0.2631 0.6484 -1.5247 763TIP3 OH258862 1.138 1.143 2.679 0.6826 0.1565 -0.0042 763TIP3 H158863 1.061 1.089 2.694 1.3415 -0.9219 -0.3840 763TIP3 H258864 1.105 1.233 2.679 -1.0827 -0.3607 -3.0043 764TIP3 OH258865 2.487 6.766 11.902 0.2040 -0.4839 0.4577 764TIP3 H158866 2.484 6.681 11.858 1.1955 -1.0663 1.4652 764TIP3 H258867 2.433 6.755 11.980 0.0867 -0.0978 0.4336 765TIP3 OH258868 4.988 2.127 0.465 -0.3524 -0.7322 -0.5874 765TIP3 H158869 5.033 2.108 0.548 1.4059 -1.4095 -1.6216 765TIP3 H258870 5.055 2.169 0.411 -2.2691 2.4584 -0.7242 766TIP3 OH258871 10.595 9.675 8.406 0.3101 -0.2109 0.6692 766TIP3 H158872 10.675 9.723 8.426 -0.2684 1.1499 -0.0745 766TIP3 H258873 10.600 9.658 8.312 -0.0485 -0.5347 0.7040 767TIP3 OH258874 5.024 1.033 10.884 -0.0388 -0.0636 0.1937 767TIP3 H158875 5.019 1.128 10.893 0.0805 -0.1491 1.4494 767TIP3 H258876 4.964 1.000 10.951 -0.2416 -0.8775 -0.3751 768TIP3 OH258877 3.787 0.100 10.746 0.4519 0.9550 -0.0663 768TIP3 H158878 3.852 0.115 10.814 -1.3112 0.5590 1.7727 768TIP3 H258879 3.706 0.137 10.781 -0.4097 1.2084 -2.1798 769TIP3 OH258880 7.975 1.253 3.420 0.1628 -0.6598 0.5958 769TIP3 H158881 7.985 1.237 3.514 -0.3859 -4.3937 0.2007 769TIP3 H258882 8.016 1.177 3.379 -0.5506 0.3375 -2.1374 770TIP3 OH258883 9.676 5.797 1.359 -0.3342 0.2299 0.2052 770TIP3 H158884 9.730 5.794 1.280 -0.8864 1.7512 -0.2508 770TIP3 H258885 9.738 5.814 1.430 0.3165 -2.2061 0.3077 771TIP3 OH258886 10.446 11.131 12.627 -0.0928 -0.1916 -0.0592 771TIP3 H158887 10.495 11.151 12.706 -0.7694 0.3547 0.2290 771TIP3 H258888 10.369 11.189 12.630 -0.6663 -0.8951 -0.5861 772TIP3 OH258889 6.901 1.227 7.918 -0.5177 0.6855 -0.3619 772TIP3 H158890 6.915 1.315 7.953 1.7067 0.7940 -1.3226 772TIP3 H258891 6.950 1.169 7.978 0.1544 0.4371 -1.1294 773TIP3 OH258892 3.718 10.103 11.104 -0.4056 0.1367 -0.4333 773TIP3 H158893 3.667 10.050 11.166 1.2252 -1.2232 -0.1862 773TIP3 H258894 3.738 10.043 11.032 0.5223 0.7466 -0.6949 774TIP3 OH258895 11.623 6.116 9.820 -0.0042 -0.4945 0.5153 774TIP3 H158896 11.618 6.105 9.725 0.5332 0.2090 0.4012 774TIP3 H258897 11.707 6.075 9.844 0.4775 0.4619 0.5067 775TIP3 OH258898 2.343 5.153 0.615 0.1433 0.2123 -0.4987 775TIP3 H158899 2.363 5.059 0.622 -0.6095 0.1122 0.4923 775TIP3 H258900 2.423 5.192 0.581 0.6287 -0.7227 -0.4653 776TIP3 OH258901 6.136 6.933 3.506 0.6583 0.1892 -0.7719 776TIP3 H158902 6.221 6.918 3.464 2.3271 0.9037 2.0536 776TIP3 H258903 6.149 6.907 3.597 -2.2400 0.2183 -0.2502 777TIP3 OH258904 9.174 5.845 3.777 0.3598 -0.3506 0.3176 777TIP3 H158905 9.198 5.800 3.858 0.1369 -1.5576 -0.2713 777TIP3 H258906 9.092 5.890 3.798 -0.5829 -2.0120 0.3095 778TIP3 OH258907 11.008 2.849 4.046 -0.0862 -0.0854 0.3524 778TIP3 H158908 11.008 2.940 4.015 0.7859 -0.6772 -1.4630 778TIP3 H258909 11.100 2.829 4.062 -0.2142 -0.8534 0.1461 779TIP3 OH258910 3.056 11.658 8.073 -0.2114 0.0948 0.4522 779TIP3 H158911 2.964 11.663 8.097 -0.3716 -1.5575 0.2587 779TIP3 H258912 3.095 11.596 8.135 0.5570 0.0165 -0.0826 780TIP3 OH258913 2.300 10.040 0.138 0.0666 -0.3894 -0.4323 780TIP3 H158914 2.273 10.083 0.057 -1.5336 -0.5597 -0.0145 780TIP3 H258915 2.384 9.999 0.116 0.4204 0.8588 -1.5428 781TIP3 OH258916 9.281 9.530 12.109 -0.3580 -0.3981 0.6798 781TIP3 H158917 9.288 9.599 12.043 -0.1323 -2.6162 -1.7708 781TIP3 H258918 9.331 9.563 12.184 0.5153 1.6852 -0.7409 782TIP3 OH258919 2.360 2.916 11.390 0.9640 -0.0990 0.6613 782TIP3 H158920 2.386 2.825 11.373 -3.2982 -1.3359 -0.4824 782TIP3 H258921 2.271 2.909 11.425 0.2623 3.6947 0.0214 783TIP3 OH258922 10.598 10.849 10.763 -0.2412 0.3725 -0.3338 783TIP3 H158923 10.606 10.873 10.671 -1.9164 0.0867 -0.5921 783TIP3 H258924 10.542 10.771 10.763 -0.0753 0.2252 0.9166 784TIP3 OH258925 6.404 11.274 4.640 -0.2017 -0.3544 0.3168 784TIP3 H158926 6.483 11.326 4.629 -1.8460 2.1922 -0.4525 784TIP3 H258927 6.356 11.317 4.710 -1.4289 -1.1017 -0.0204 785TIP3 OH258928 11.756 9.068 0.423 0.2554 0.1308 0.0541 785TIP3 H158929 11.712 9.117 0.353 0.6780 -0.5208 -0.6849 785TIP3 H258930 11.830 9.124 0.448 -0.3866 0.7570 0.5824 786TIP3 OH258931 5.451 9.697 11.197 1.3094 0.8169 0.6331 786TIP3 H158932 5.379 9.637 11.218 2.3185 -0.2756 1.0221 786TIP3 H258933 5.515 9.683 11.266 1.5046 2.4962 0.8410 787TIP3 OH258934 10.013 7.171 1.616 -0.0266 0.2744 -0.7731 787TIP3 H158935 9.923 7.143 1.603 0.4113 -3.1304 2.1671 787TIP3 H258936 10.066 7.105 1.571 0.9930 -0.2328 1.0779 788TIP3 OH258937 0.437 1.107 0.479 -0.4853 -0.1181 -0.2361 788TIP3 H158938 0.435 1.178 0.414 -0.0198 -0.2104 -0.3516 788TIP3 H258939 0.353 1.062 0.468 -1.3951 1.2500 0.7667 789TIP3 OH258940 8.074 8.883 12.315 0.3486 0.0945 -0.4563 789TIP3 H158941 8.114 8.966 12.342 2.5745 0.3275 -3.8944 789TIP3 H258942 8.148 8.825 12.297 -1.1433 -2.2239 0.4516 790TIP3 OH258943 9.904 3.475 3.995 0.1791 -0.0517 0.3382 790TIP3 H158944 9.865 3.481 3.908 0.8099 -2.7912 -0.2067 790TIP3 H258945 9.829 3.460 4.053 -0.0120 -0.8178 -0.0937 791TIP3 OH258946 6.801 8.447 9.598 -0.4446 -0.0694 0.5362 791TIP3 H158947 6.814 8.526 9.546 -1.5215 0.6285 1.3157 791TIP3 H258948 6.718 8.411 9.567 -2.2497 1.5313 3.1882 792TIP3 OH258949 8.684 3.362 12.490 -0.2453 0.2124 -0.1234 792TIP3 H158950 8.751 3.385 12.554 -1.1295 -0.3409 1.0354 792TIP3 H258951 8.644 3.446 12.467 1.4533 0.6849 -1.5942 793TIP3 OH258952 1.081 5.323 0.433 -0.6441 -0.2864 0.0649 793TIP3 H158953 1.078 5.227 0.428 -1.1660 -0.4632 2.3614 793TIP3 H258954 0.989 5.350 0.429 -0.4900 0.1255 -0.6899 794TIP3 OH258955 7.433 2.812 1.896 -0.2115 0.2257 0.1258 794TIP3 H158956 7.500 2.764 1.945 1.0385 -1.7386 -3.1160 794TIP3 H258957 7.369 2.745 1.872 0.2591 0.5778 -2.4215 795TIP3 OH258958 5.446 0.618 4.086 0.2994 -0.2183 -0.7329 795TIP3 H158959 5.439 0.558 4.159 -0.9745 0.9981 0.2183 795TIP3 H258960 5.531 0.599 4.046 -0.3514 -3.0843 -0.9342 796TIP3 OH258961 2.833 8.783 4.170 0.7551 -0.1644 -0.4704 796TIP3 H158962 2.838 8.876 4.193 -1.0142 0.2261 -1.4578 796TIP3 H258963 2.895 8.773 4.098 1.0928 0.2027 -0.2368 797TIP3 OH258964 5.734 8.911 2.214 -0.0161 -0.0295 0.7772 797TIP3 H158965 5.713 8.833 2.266 -3.4829 1.1105 1.3779 797TIP3 H258966 5.679 8.902 2.136 1.2759 0.7517 -0.2538 798TIP3 OH258967 8.250 0.403 10.846 0.3227 -0.1584 0.4606 798TIP3 H158968 8.254 0.332 10.782 -1.3277 0.8228 -0.8113 798TIP3 H258969 8.333 0.396 10.894 0.4087 -2.6499 0.1214 799TIP3 OH258970 1.312 4.430 11.930 -0.3933 0.4408 -0.0615 799TIP3 H158971 1.290 4.375 11.855 -0.5272 -0.5602 0.6801 799TIP3 H258972 1.261 4.510 11.918 -0.5727 0.2028 -0.9230 800TIP3 OH258973 9.141 10.043 9.924 -0.1456 0.0712 0.3308 800TIP3 H158974 9.101 10.013 10.006 -1.1778 -0.1360 -0.2360 800TIP3 H258975 9.229 10.070 9.950 -0.3249 -0.3333 1.4476 801TIP3 OH258976 3.132 10.098 11.574 -0.6670 -0.0333 0.1073 801TIP3 H158977 3.171 10.156 11.640 -0.2840 -1.9724 1.6956 801TIP3 H258978 3.038 10.102 11.592 -0.5201 -1.0414 1.2855 802TIP3 OH258979 10.464 9.904 9.132 0.5293 0.7184 0.1262 802TIP3 H158980 10.439 9.926 9.043 -0.9637 1.8756 0.7673 802TIP3 H258981 10.536 9.963 9.153 -0.2640 1.6758 0.2326 803TIP3 OH258982 9.209 7.929 11.539 0.7350 -0.2776 -0.0864 803TIP3 H158983 9.291 7.879 11.537 0.2002 -1.3221 1.7723 803TIP3 H258984 9.235 8.020 11.525 2.5271 -0.2849 2.5172 804TIP3 OH258985 8.845 0.634 10.731 0.7326 -0.1007 0.9421 804TIP3 H158986 8.924 0.683 10.708 0.8503 -1.3559 -1.6288 804TIP3 H258987 8.877 0.561 10.784 1.2964 -0.4847 0.0927 805TIP3 OH258988 6.555 5.777 1.593 -0.1183 0.0769 -0.3316 805TIP3 H158989 6.491 5.796 1.524 -0.0373 1.6487 -0.0095 805TIP3 H258990 6.628 5.836 1.575 -0.5359 1.3208 1.6767 806TIP3 OH258991 1.163 7.946 12.399 -0.4008 0.4501 -0.2073 806TIP3 H158992 1.112 7.996 12.463 0.0633 -0.2182 0.7120 806TIP3 H258993 1.101 7.924 12.331 -0.8126 1.5499 -0.2153 807TIP3 OH258994 0.634 2.482 0.198 0.1369 -0.9285 0.5465 807TIP3 H158995 0.548 2.440 0.187 0.1938 -1.4448 1.9184 807TIP3 H258996 0.688 2.443 0.129 -0.4594 -1.3016 0.2775 808TIP3 OH258997 8.373 7.824 9.599 -0.6969 0.2412 0.4677 808TIP3 H158998 8.372 7.911 9.638 -1.4101 1.9848 -2.9734 808TIP3 H258999 8.290 7.819 9.550 0.6258 -1.1163 -1.8134 809TIP3 OH259000 6.037 9.158 9.527 -0.2931 -0.3301 0.1016 809TIP3 H159001 6.041 9.118 9.440 -0.1612 -0.5379 0.2027 809TIP3 H259002 6.057 9.087 9.587 0.1130 -0.0715 0.2749 810TIP3 OH259003 4.656 6.801 12.503 -0.2012 -0.7509 -0.2754 810TIP3 H159004 4.619 6.823 12.588 -1.4848 1.0616 -1.2521 810TIP3 H259005 4.751 6.799 12.518 -0.4170 -0.7091 1.2232 811TIP3 OH259006 11.761 0.523 3.856 0.0989 0.0862 0.1806 811TIP3 H159007 11.856 0.525 3.846 0.1104 -0.7210 0.0341 811TIP3 H259008 11.741 0.432 3.878 -0.7183 0.0201 -0.7223 812TIP3 OH259009 7.361 4.341 11.706 -0.6027 0.2402 -0.3459 812TIP3 H159010 7.416 4.419 11.713 -2.4193 1.6242 -0.8406 812TIP3 H259011 7.359 4.306 11.795 0.5699 0.4799 -0.1977 813TIP3 OH259012 1.698 0.279 11.412 -0.0985 0.6282 -0.2274 813TIP3 H159013 1.785 0.238 11.407 0.4253 1.5587 0.7990 813TIP3 H259014 1.640 0.209 11.440 0.7833 0.5351 1.4955 814TIP3 OH259015 11.869 4.404 2.661 -0.3721 0.6126 -0.9404 814TIP3 H159016 11.959 4.373 2.672 -0.6796 0.4495 1.8998 814TIP3 H259017 11.839 4.363 2.580 0.8034 -2.7232 0.1648 815TIP3 OH259018 5.531 9.668 11.972 -0.2473 0.2465 0.0617 815TIP3 H159019 5.545 9.596 12.034 0.5409 0.8969 0.6698 815TIP3 H259020 5.487 9.735 12.024 -0.7766 0.2903 -0.4422 816TIP3 OH259021 5.905 11.400 11.478 0.4403 0.4131 -0.0840 816TIP3 H159022 5.960 11.464 11.434 1.3553 -0.5499 -0.3622 816TIP3 H259023 5.961 11.362 11.545 -0.4361 0.6772 0.8186 817TIP3 OH259024 6.768 3.691 10.276 -0.0225 0.2367 -0.3609 817TIP3 H159025 6.776 3.767 10.334 1.1040 2.3114 -2.9956 817TIP3 H259026 6.705 3.717 10.210 -0.6212 -1.6895 -0.6202 818TIP3 OH259027 4.782 8.152 1.535 0.8878 0.1297 0.4943 818TIP3 H159028 4.812 8.236 1.569 3.3217 -0.7861 0.7546 818TIP3 H259029 4.860 8.098 1.530 -0.4199 -1.7907 -0.7380 819TIP3 OH259030 5.450 1.221 1.716 0.4859 -0.0244 -0.1993 819TIP3 H159031 5.474 1.290 1.654 -2.3348 0.3780 -0.9944 819TIP3 H259032 5.462 1.140 1.667 -0.8742 0.2429 -1.0277 820TIP3 OH259033 7.330 5.714 1.412 -0.6255 0.5014 -0.4298 820TIP3 H159034 7.297 5.625 1.427 0.3112 0.3522 0.8487 820TIP3 H259035 7.268 5.770 1.458 0.8460 0.2152 2.0306 821TIP3 OH259036 7.674 3.849 0.314 -0.8694 -0.7967 -0.4229 821TIP3 H159037 7.663 3.924 0.256 -0.6863 0.2174 0.8142 821TIP3 H259038 7.768 3.829 0.311 -0.9305 -1.0494 -0.8142 822TIP3 OH259039 5.802 1.525 9.739 -0.1881 0.3580 -0.0872 822TIP3 H159040 5.797 1.488 9.828 0.2346 0.8745 0.1563 822TIP3 H259041 5.895 1.547 9.728 -0.4363 1.3383 -0.2277 823TIP3 OH259042 7.592 3.598 8.508 0.2044 -0.4830 0.0195 823TIP3 H159043 7.671 3.629 8.553 0.4469 -0.1789 -0.6072 823TIP3 H259044 7.598 3.503 8.513 0.2895 -0.4565 0.5220 824TIP3 OH259045 0.637 6.194 1.708 0.9371 -0.3112 0.3796 824TIP3 H159046 0.571 6.139 1.665 0.7241 0.8690 -0.8734 824TIP3 H259047 0.596 6.219 1.791 -0.6884 1.2078 -0.7976 825TIP3 OH259048 3.676 9.264 3.546 0.4109 0.1718 0.3060 825TIP3 H159049 3.635 9.260 3.633 -1.6779 -1.1705 -0.6650 825TIP3 H259050 3.688 9.173 3.521 -3.6300 0.1974 -2.7570 826TIP3 OH259051 3.367 0.613 2.359 -0.0786 0.2930 -1.0911 826TIP3 H159052 3.346 0.589 2.269 -0.5340 -0.5519 -0.7728 826TIP3 H259053 3.391 0.530 2.401 -2.8613 0.1200 0.3664 827TIP3 OH259054 6.448 2.398 10.183 -0.5220 0.1827 0.4204 827TIP3 H159055 6.525 2.420 10.130 0.2662 0.2478 1.5327 827TIP3 H259056 6.456 2.455 10.260 -1.8984 0.4511 0.3777 828TIP3 OH259057 1.249 2.010 1.026 0.4963 -0.2247 -0.1138 828TIP3 H159058 1.225 2.077 1.091 3.3402 1.1954 -0.3959 828TIP3 H259059 1.343 1.999 1.036 0.2042 -4.2711 -0.1154 829TIP3 OH259060 3.625 9.062 1.215 0.2163 0.7542 -0.4352 829TIP3 H159061 3.712 9.091 1.242 0.0637 2.1299 -1.3531 829TIP3 H259062 3.638 9.023 1.129 0.0301 0.2392 -0.2364 830TIP3 OH259063 6.238 6.430 10.634 0.3146 -0.4388 -0.0736 830TIP3 H159064 6.221 6.451 10.542 -1.8445 1.7652 0.7383 830TIP3 H259065 6.334 6.424 10.639 0.6572 1.8329 -2.0122 831TIP3 OH259066 11.293 0.829 0.792 0.3640 -0.4206 0.4554 831TIP3 H159067 11.276 0.903 0.851 2.9775 -1.5036 2.7939 831TIP3 H259068 11.219 0.770 0.807 -0.6212 0.7094 0.2041 832TIP3 OH259069 0.247 1.927 10.750 -0.4736 -0.0124 -0.7009 832TIP3 H159070 0.226 1.836 10.771 -0.0502 -0.0249 -0.3160 832TIP3 H259071 0.200 1.979 10.815 -0.4755 0.0321 -0.7374 833TIP3 OH259072 2.691 4.016 3.253 0.1539 0.1908 -0.6581 833TIP3 H159073 2.646 3.940 3.289 1.1913 -0.3143 -0.4086 833TIP3 H259074 2.630 4.089 3.269 -0.3919 -0.4047 0.0476 834TIP3 OH259075 9.964 1.066 10.024 -0.0699 0.6019 0.4912 834TIP3 H159076 9.940 1.030 9.939 -0.2193 0.8773 0.4167 834TIP3 H259077 9.942 0.996 10.087 1.2260 -0.1097 0.1968 835TIP3 OH259078 9.917 9.229 10.073 0.5403 -0.3092 0.0696 835TIP3 H159079 9.857 9.240 9.999 -1.1019 0.9823 1.4924 835TIP3 H259080 9.966 9.150 10.053 -1.1231 -1.0150 -1.5394 836TIP3 OH259081 3.152 0.371 3.403 0.3181 0.4925 0.1733 836TIP3 H159082 3.153 0.296 3.343 0.6811 2.5442 -2.6131 836TIP3 H259083 3.059 0.391 3.415 0.1484 -1.1759 2.1129 837TIP3 OH259084 7.458 1.610 3.217 0.3541 -0.3120 -0.2887 837TIP3 H159085 7.423 1.521 3.228 1.5046 -0.7232 0.1637 837TIP3 H259086 7.521 1.620 3.288 -0.4326 1.2257 0.2484 838TIP3 OH259087 1.247 2.500 3.541 -0.0333 0.2239 0.6309 838TIP3 H159088 1.183 2.429 3.535 -0.3141 0.3205 2.0307 838TIP3 H259089 1.193 2.578 3.558 0.4431 0.2651 2.0872 839TIP3 OH259090 3.494 8.036 10.490 0.1596 -0.5804 0.1406 839TIP3 H159091 3.449 8.115 10.459 -0.2278 -0.5567 0.7299 839TIP3 H259092 3.432 7.965 10.472 -0.2472 -0.5129 1.2037 840TIP3 OH259093 4.916 0.620 10.192 0.1451 0.7360 -0.8196 840TIP3 H159094 4.881 0.569 10.119 -2.7016 1.2460 0.0694 840TIP3 H259095 4.929 0.708 10.156 -3.5002 1.6370 -0.3256 841TIP3 OH259096 9.951 11.886 12.125 -0.1256 -0.3020 -0.7664 841TIP3 H159097 10.036 11.882 12.081 -0.0014 0.4123 -0.5963 841TIP3 H259098 9.969 11.856 12.214 0.2185 1.0774 -0.3498 842TIP3 OH259099 11.217 7.586 9.128 0.0294 -0.2315 -0.1078 842TIP3 H159100 11.265 7.503 9.135 -0.1885 -0.5411 -1.9591 842TIP3 H259101 11.156 7.573 9.056 0.1251 1.5983 -0.5703 843TIP3 OH259102 6.126 7.556 3.602 -0.5198 0.2269 0.2575 843TIP3 H159103 6.210 7.581 3.564 -1.3687 -0.7127 -2.5017 843TIP3 H259104 6.147 7.482 3.660 0.5883 0.1924 -0.1638 844TIP3 OH259105 7.743 0.803 9.617 0.5042 0.0283 -0.3882 844TIP3 H159106 7.671 0.825 9.675 2.5225 0.5287 2.1072 844TIP3 H259107 7.705 0.804 9.529 -2.2400 1.3193 0.7167 845TIP3 OH259108 6.619 11.179 10.184 0.0278 0.1134 -0.3150 845TIP3 H159109 6.579 11.266 10.191 -1.3033 -0.5347 0.3313 845TIP3 H259110 6.606 11.154 10.092 1.8128 1.2129 -0.9261 846TIP3 OH259111 5.046 2.241 2.738 0.0479 0.1201 0.1458 846TIP3 H159112 5.085 2.326 2.758 1.5770 -1.0620 2.7234 846TIP3 H259113 5.117 2.192 2.696 0.8148 -1.2846 2.8062 847TIP3 OH259114 8.133 7.768 1.816 -0.2541 -0.2228 0.3445 847TIP3 H159115 8.080 7.695 1.847 -1.1509 1.6104 3.5347 847TIP3 H259116 8.075 7.844 1.820 0.6755 0.7985 -2.7588 848TIP3 OH259117 9.286 5.109 11.736 -0.1878 -0.6233 -0.2713 848TIP3 H159118 9.380 5.125 11.744 0.1280 -2.2174 -0.4888 848TIP3 H259119 9.273 5.023 11.776 -1.7832 0.1682 1.0006 849TIP3 OH259120 6.237 10.693 8.185 -0.3266 -0.0676 0.2008 849TIP3 H159121 6.176 10.632 8.142 0.6736 0.0148 -1.4507 849TIP3 H259122 6.301 10.636 8.228 0.4223 -0.2269 -1.0685 850TIP3 OH259123 7.041 9.573 10.220 -0.0976 -0.1445 0.3190 850TIP3 H159124 6.958 9.619 10.211 -0.3423 -0.2052 1.9067 850TIP3 H259125 7.038 9.505 10.153 0.1781 1.9242 -1.9449 851TIP3 OH259126 2.179 7.820 2.354 0.0723 -0.0255 0.1545 851TIP3 H159127 2.174 7.850 2.264 -1.0854 1.0481 0.5428 851TIP3 H259128 2.237 7.884 2.397 -2.7409 2.1540 1.0855 852TIP3 OH259129 8.795 6.070 0.714 0.0702 -0.1907 -0.5014 852TIP3 H159130 8.814 6.164 0.714 1.5621 -0.3956 1.8981 852TIP3 H259131 8.702 6.065 0.734 0.0369 0.7688 -0.3464 853TIP3 OH259132 8.141 6.402 3.613 0.3501 0.0532 -0.1831 853TIP3 H159133 8.211 6.462 3.638 0.5429 -0.4323 0.4676 853TIP3 H259134 8.169 6.367 3.528 0.2137 0.9093 -0.5835 854TIP3 OH259135 0.188 9.245 11.272 0.4309 0.0840 -0.2681 854TIP3 H159136 0.147 9.320 11.230 -1.8973 -0.2496 1.2479 854TIP3 H259137 0.205 9.274 11.362 1.0889 -0.6631 -0.1391 855TIP3 OH259138 11.570 7.421 0.269 -0.1848 -0.8738 0.1395 855TIP3 H159139 11.640 7.457 0.214 0.3196 -0.7501 0.8437 855TIP3 H259140 11.497 7.481 0.257 0.3919 -0.0381 0.7046 856TIP3 OH259141 11.682 10.554 12.895 0.2501 0.1787 0.4402 856TIP3 H159142 11.745 10.624 12.882 -0.1186 0.6800 1.2299 856TIP3 H259143 11.666 10.518 12.808 0.2361 1.2620 -0.0119 857TIP3 OH259144 0.618 10.104 1.568 -0.1546 0.2618 -0.1677 857TIP3 H159145 0.612 10.128 1.475 -0.1140 1.8389 0.2078 857TIP3 H259146 0.556 10.163 1.611 0.9356 0.6091 0.9735 858TIP3 OH259147 5.045 10.436 11.137 -0.2190 -0.1266 -0.1135 858TIP3 H159148 5.103 10.500 11.177 -1.8936 -0.8980 4.1199 858TIP3 H259149 5.098 10.357 11.129 0.2303 0.0955 0.5480 859TIP3 OH259150 3.430 10.035 10.398 0.2371 -0.2340 -0.1505 859TIP3 H159151 3.488 9.962 10.377 -0.3799 0.0172 -3.2573 859TIP3 H259152 3.359 10.028 10.334 -0.3034 2.5718 0.0280 860TIP3 OH259153 2.224 2.120 1.205 -0.2578 0.3161 -0.2332 860TIP3 H159154 2.203 2.028 1.220 0.3435 -0.0981 -1.7715 860TIP3 H259155 2.268 2.148 1.285 -1.4360 -0.3931 0.7085 861TIP3 OH259156 1.893 7.128 11.506 -0.2966 1.3427 -0.0931 861TIP3 H159157 1.869 7.216 11.479 0.0664 0.8786 -2.1365 861TIP3 H259158 1.980 7.114 11.468 -0.0259 0.3787 0.8349 862TIP3 OH259159 4.737 2.176 1.527 0.0609 0.1407 0.0722 862TIP3 H159160 4.760 2.219 1.444 -1.2255 -0.8677 -0.8453 862TIP3 H259161 4.794 2.099 1.530 -0.8165 -0.5369 -0.5351 863TIP3 OH259162 11.116 10.661 0.978 -0.1943 -0.5142 0.4241 863TIP3 H159163 11.049 10.619 0.924 -1.8274 0.9038 1.2660 863TIP3 H259164 11.075 10.671 1.063 1.7584 -1.2195 1.5015 864TIP3 OH259165 0.391 4.019 2.248 -0.4418 -0.0829 0.1277 864TIP3 H159166 0.468 4.072 2.267 0.1856 -1.2808 1.1507 864TIP3 H259167 0.398 3.945 2.308 -2.1054 -0.5159 -0.1517 865TIP3 OH259168 8.321 5.001 9.877 0.1144 0.4832 0.2209 865TIP3 H159169 8.283 5.087 9.894 -2.6907 -0.4848 -0.6384 865TIP3 H259170 8.342 4.967 9.964 -0.4939 1.3123 0.7089 866TIP3 OH259171 3.328 0.222 4.289 0.2890 0.2325 -0.4059 866TIP3 H159172 3.357 0.312 4.278 -2.7307 1.1782 -1.7685 866TIP3 H259173 3.301 0.194 4.201 -1.7788 -0.8308 0.4897 867TIP3 OH259174 8.856 6.837 0.409 -0.2746 -0.0020 -0.6629 867TIP3 H159175 8.907 6.759 0.429 -0.0995 -0.0499 -1.2581 867TIP3 H259176 8.922 6.906 0.399 -0.4100 0.1691 -0.3826 868TIP3 OH259177 7.269 3.604 2.797 0.4134 -0.1874 0.0731 868TIP3 H159178 7.293 3.521 2.756 -2.9456 -1.0321 -0.4756 868TIP3 H259179 7.175 3.597 2.813 0.6215 2.1045 3.4293 869TIP3 OH259180 0.575 8.773 9.621 -0.4471 0.1717 -0.3848 869TIP3 H159181 0.599 8.800 9.710 1.3149 0.3684 -0.8730 869TIP3 H259182 0.655 8.787 9.570 -0.4771 -2.7582 -1.3901 870TIP3 OH259183 3.043 0.950 12.235 0.1734 0.2198 -0.2691 870TIP3 H159184 2.949 0.962 12.231 0.0975 0.0447 0.6988 870TIP3 H259185 3.065 0.904 12.154 -1.0475 -2.6025 0.8545 871TIP3 OH259186 8.926 4.307 11.436 -0.3145 0.0579 0.1249 871TIP3 H159187 8.921 4.402 11.441 -0.2131 0.0115 1.5391 871TIP3 H259188 8.941 4.289 11.344 -1.6668 1.3355 -0.3780 872TIP3 OH259189 1.019 5.791 4.486 -0.0170 0.3181 -0.0585 872TIP3 H159190 0.973 5.866 4.446 -0.2630 -0.6382 -1.6774 872TIP3 H259191 1.107 5.795 4.449 -0.6688 -1.4393 -2.0487 873TIP3 OH259192 7.370 1.197 0.118 -0.2542 -0.0182 -0.3552 873TIP3 H159193 7.282 1.227 0.143 0.9389 2.2678 1.5082 873TIP3 H259194 7.385 1.121 0.173 -0.4687 0.5882 0.5693 874TIP3 OH259195 8.458 8.420 11.244 0.5020 -0.4405 -0.4672 874TIP3 H159196 8.448 8.515 11.251 -2.2583 -0.7073 0.1896 874TIP3 H259197 8.410 8.385 11.319 1.0664 -2.3892 -0.9618 875TIP3 OH259198 10.493 11.566 11.719 -0.1780 1.1337 0.4110 875TIP3 H159199 10.430 11.504 11.756 0.0293 1.4333 1.3039 875TIP3 H259200 10.537 11.604 11.796 0.2024 1.8543 -0.1486 876TIP3 OH259201 5.625 1.805 10.821 0.5810 0.2421 -0.0414 876TIP3 H159202 5.639 1.726 10.873 1.7401 0.4363 -0.0284 876TIP3 H259203 5.591 1.773 10.738 -1.8435 -0.0358 0.9757 877TIP3 OH259204 8.984 5.924 1.312 -0.6186 0.3067 -0.2862 877TIP3 H159205 9.063 5.871 1.322 0.0416 1.5864 2.0853 877TIP3 H259206 8.911 5.863 1.324 0.1202 -0.2321 1.8892 878TIP3 OH259207 8.390 0.791 12.396 0.3769 0.1853 -0.1215 878TIP3 H159208 8.448 0.839 12.337 0.4975 0.8645 0.5352 878TIP3 H259209 8.323 0.855 12.421 -0.5481 -0.5355 -0.7193 879TIP3 OH259210 9.878 4.406 8.895 -0.3235 0.3615 -0.3713 879TIP3 H159211 9.871 4.393 8.801 0.4325 -0.1642 -0.3665 879TIP3 H259212 9.797 4.371 8.931 -1.5715 2.4502 -0.9747 880TIP3 OH259213 6.293 7.901 11.669 0.3403 0.4661 -0.3141 880TIP3 H159214 6.274 7.862 11.584 0.0417 0.5943 -0.3059 880TIP3 H259215 6.292 7.996 11.654 -1.2508 0.5543 0.1398 881TIP3 OH259216 8.162 5.918 2.265 0.1976 0.8133 -0.2368 881TIP3 H159217 8.133 5.960 2.347 -2.9942 0.8248 -1.2214 881TIP3 H259218 8.081 5.906 2.215 1.2153 -4.2361 -1.1447 882TIP3 OH259219 8.632 7.195 10.760 0.3972 0.1749 -0.0579 882TIP3 H159220 8.700 7.216 10.824 0.6319 -0.8913 0.0664 882TIP3 H259221 8.598 7.280 10.732 0.3554 0.6698 1.4126 883TIP3 OH259222 3.348 7.073 10.685 0.0444 0.0551 -0.2836 883TIP3 H159223 3.338 7.123 10.604 -0.5552 1.1632 0.4521 883TIP3 H259224 3.276 7.011 10.684 -0.4002 0.5680 -0.2545 884TIP3 OH259225 11.064 1.890 9.138 0.8016 0.1269 -0.0594 884TIP3 H159226 11.028 1.876 9.050 1.0262 2.1895 -0.5454 884TIP3 H259227 11.158 1.872 9.128 0.6493 -0.7333 0.0426 885TIP3 OH259228 1.608 1.825 9.646 -0.6362 -0.4593 0.5958 885TIP3 H159229 1.683 1.790 9.598 -0.2927 -0.3951 1.0831 885TIP3 H259230 1.575 1.895 9.590 -0.5027 -0.6653 0.2520 886TIP3 OH259231 7.150 7.540 10.677 -0.6515 0.9558 0.6976 886TIP3 H159232 7.070 7.569 10.720 -1.1444 -0.2815 0.6436 886TIP3 H259233 7.167 7.453 10.713 0.7911 1.2858 0.8621 887TIP3 OH259234 6.011 11.613 0.595 -0.4324 -0.5524 -0.3943 887TIP3 H159235 5.940 11.669 0.627 -0.7519 -0.0782 -1.8357 887TIP3 H259236 6.065 11.596 0.672 -0.1675 1.9682 0.0636 888TIP3 OH259237 10.053 11.460 12.909 -0.4959 0.0213 -0.1100 888TIP3 H159238 10.025 11.465 13.000 0.8147 0.2793 0.3063 888TIP3 H259239 10.087 11.370 12.900 -2.0091 -0.5062 -0.7885 889TIP3 OH259240 6.600 1.516 10.931 0.4004 -0.2176 0.0368 889TIP3 H159241 6.664 1.587 10.934 1.1741 -0.8606 -0.7038 889TIP3 H259242 6.561 1.523 10.844 -0.6681 0.2613 0.5330 890TIP3 OH259243 0.277 3.819 10.931 0.1621 -0.2987 0.2948 890TIP3 H159244 0.287 3.737 10.980 2.9683 -0.1383 0.1216 890TIP3 H259245 0.365 3.839 10.900 -1.1174 0.7149 -3.0673 891TIP3 OH259246 10.220 9.568 3.720 0.1233 0.0010 -0.2936 891TIP3 H159247 10.265 9.651 3.738 -2.4642 1.6675 -0.9326 891TIP3 H259248 10.196 9.573 3.627 -0.3436 -1.3214 -0.2634 892TIP3 OH259249 11.487 10.290 1.031 -0.3258 0.4050 0.3589 892TIP3 H159250 11.559 10.297 1.093 -1.3950 -0.8873 1.8022 892TIP3 H259251 11.408 10.283 1.085 -1.2976 -0.8080 -1.1240 893TIP3 OH259252 8.953 0.507 12.019 0.0130 -0.3023 -0.3819 893TIP3 H159253 8.996 0.592 12.013 -1.4562 0.5087 0.1429 893TIP3 H259254 9.022 0.443 12.000 1.4033 0.9414 0.3587 894TIP3 OH259255 3.961 1.766 0.043 -0.1448 -0.3490 -0.3111 894TIP3 H159256 3.916 1.797 -0.036 1.7366 2.5302 -0.4246 894TIP3 H259257 4.038 1.719 0.009 -0.2083 -0.5512 -0.1745 895TIP3 OH259258 10.221 8.302 11.171 0.2499 -0.1883 -0.0130 895TIP3 H159259 10.178 8.228 11.127 -0.0893 0.7495 -1.2854 895TIP3 H259260 10.203 8.287 11.264 -1.5225 -0.6520 -0.3970 896TIP3 OH259261 2.338 0.211 0.611 0.9220 -0.3750 0.1162 896TIP3 H159262 2.295 0.148 0.553 0.0379 0.1196 0.2240 896TIP3 H259263 2.269 0.241 0.670 0.8480 2.0694 -1.1017 897TIP3 OH259264 0.211 10.383 0.155 -0.2048 0.3201 0.1493 897TIP3 H159265 0.151 10.423 0.092 0.7799 4.9573 1.7205 897TIP3 H259266 0.172 10.400 0.241 1.7368 0.5497 1.0571 898TIP3 OH259267 8.925 6.629 0.885 -0.2978 -0.1139 1.4510 898TIP3 H159268 8.844 6.680 0.874 -0.0879 0.1489 1.0796 898TIP3 H259269 8.986 6.689 0.927 0.7709 0.8422 -1.2073 899TIP3 OH259270 3.086 11.448 8.565 -0.8552 0.5917 -0.2161 899TIP3 H159271 3.120 11.372 8.612 -1.1459 0.5110 -0.1338 899TIP3 H259272 3.115 11.523 8.617 0.5224 0.6179 -0.9801 900TIP3 OH259273 2.105 2.939 9.486 1.0165 0.0602 -0.0514 900TIP3 H159274 2.167 2.934 9.559 -1.1605 -0.9571 1.8478 900TIP3 H259275 2.059 2.856 9.488 -0.0093 0.5487 -1.7871 901TIP3 OH259276 3.158 11.753 3.879 -0.1283 -0.5263 0.6291 901TIP3 H159277 3.249 11.777 3.894 -0.8723 1.7378 2.0823 901TIP3 H259278 3.150 11.748 3.783 1.0649 1.3941 0.3786 902TIP3 OH259279 7.643 5.431 1.454 0.0766 -0.2711 0.7283 902TIP3 H159280 7.627 5.519 1.487 0.3746 -0.5261 1.5530 902TIP3 H259281 7.730 5.408 1.485 -0.0722 -0.9302 0.6845 903TIP3 OH259282 8.556 5.586 10.213 0.7640 -0.3654 0.1159 903TIP3 H159283 8.503 5.622 10.142 0.6582 -0.7013 0.0242 903TIP3 H259284 8.498 5.527 10.260 0.9544 -0.4696 0.2234 904TIP3 OH259285 0.115 4.853 12.817 0.2436 -0.2889 -0.1496 904TIP3 H159286 0.143 4.866 12.726 -0.2449 1.7567 -0.0552 904TIP3 H259287 0.083 4.763 12.820 -0.2067 -0.2300 -2.1336 905TIP3 OH259288 4.846 3.980 10.519 -0.0742 -0.9359 -0.2915 905TIP3 H159289 4.883 3.979 10.431 0.5141 -2.5073 -0.0597 905TIP3 H259290 4.881 3.901 10.561 -0.4515 -0.2986 1.3051 906TIP3 OH259291 11.438 6.850 11.583 0.1398 0.3449 -0.1312 906TIP3 H159292 11.529 6.858 11.611 0.0211 -1.6782 0.9983 906TIP3 H259293 11.405 6.771 11.627 -1.5476 -0.1754 -2.1232 907TIP3 OH259294 9.951 7.652 11.244 0.2522 0.8330 1.0218 907TIP3 H159295 9.935 7.716 11.314 -0.8839 1.0101 0.6222 907TIP3 H259296 9.944 7.703 11.163 -2.3762 -0.0498 0.6057 908TIP3 OH259297 0.369 5.896 0.178 0.1784 0.1431 -0.7622 908TIP3 H159298 0.341 5.970 0.125 0.7978 1.3664 0.5389 908TIP3 H259299 0.453 5.924 0.216 1.0230 -1.6937 -1.1625 909TIP3 OH259300 9.521 1.190 9.571 0.1398 0.2749 -0.0100 909TIP3 H159301 9.437 1.205 9.615 -1.3062 0.8473 -2.6657 909TIP3 H259302 9.507 1.110 9.519 2.0681 -0.9200 1.2043 910TIP3 OH259303 11.064 9.899 10.780 -1.0918 0.0371 0.2807 910TIP3 H159304 11.013 9.817 10.778 1.5208 -1.6973 0.5835 910TIP3 H259305 11.077 9.921 10.688 0.7532 -1.6614 0.0703 911TIP3 OH259306 3.183 0.545 8.696 -0.1525 0.1368 -0.5012 911TIP3 H159307 3.210 0.593 8.618 2.3638 1.0061 0.7877 911TIP3 H259308 3.227 0.590 8.769 -1.4960 -1.2962 1.3110 912TIP3 OH259309 9.545 5.348 12.381 -0.7201 0.4200 0.6464 912TIP3 H159310 9.541 5.386 12.469 1.3241 0.3123 0.8345 912TIP3 H259311 9.454 5.345 12.352 -1.2248 2.8745 1.7242 913TIP3 OH259312 7.367 8.211 9.179 -0.4440 0.1944 -0.0352 913TIP3 H159313 7.369 8.243 9.269 0.0996 0.9140 -0.2944 913TIP3 H259314 7.353 8.289 9.126 -0.0153 -0.1155 -0.6154 914TIP3 OH259315 3.710 7.681 9.179 -0.3265 0.1491 0.2604 914TIP3 H159316 3.736 7.756 9.126 -1.3880 -0.5618 -1.3637 914TIP3 H259317 3.632 7.710 9.227 0.9771 0.9830 1.9675 915TIP3 OH259318 9.920 3.970 0.801 -0.1880 0.0105 0.0703 915TIP3 H159319 9.843 4.028 0.807 -0.6349 -0.6077 0.4280 915TIP3 H259320 9.913 3.931 0.714 0.2956 0.7289 -0.3036 916TIP3 OH259321 5.592 6.793 3.978 0.8348 -0.0985 0.3486 916TIP3 H159322 5.508 6.749 3.992 0.5673 -0.3465 -1.6588 916TIP3 H259323 5.617 6.769 3.888 0.9876 3.3351 -0.6747 917TIP3 OH259324 0.071 3.918 12.591 -0.5341 -0.0402 0.1916 917TIP3 H159325 0.127 3.978 12.640 -1.7654 0.1055 1.4884 917TIP3 H259326 0.122 3.895 12.514 1.5451 -0.4135 1.6034 918TIP3 OH259327 9.318 6.903 3.125 0.4049 0.2107 -0.9353 918TIP3 H159328 9.347 6.838 3.060 0.6277 -1.6900 0.9676 918TIP3 H259329 9.256 6.958 3.077 0.0184 -1.5480 -2.5808 919TIP3 OH259330 10.985 0.432 10.763 -0.1063 0.1817 0.4086 919TIP3 H159331 10.892 0.413 10.761 0.1994 -1.6456 0.9332 919TIP3 H259332 11.027 0.345 10.762 1.5593 0.9388 0.6520 920TIP3 OH259333 11.301 6.488 12.491 0.5591 0.6164 -0.2053 920TIP3 H159334 11.299 6.532 12.575 -0.8739 1.1226 -0.4667 920TIP3 H259335 11.208 6.477 12.468 0.9230 0.6265 -1.7790 921TIP3 OH259336 11.575 7.824 1.496 -0.2084 -0.4636 -0.1192 921TIP3 H159337 11.637 7.753 1.476 -0.3843 -0.8385 0.6609 921TIP3 H259338 11.588 7.842 1.589 1.8467 2.4687 -0.8313 922TIP3 OH259339 1.891 3.103 11.875 0.0935 -0.3453 -0.6107 922TIP3 H159340 1.983 3.090 11.856 0.0677 -0.7829 -0.4547 922TIP3 H259341 1.859 3.159 11.804 0.7770 0.9309 0.0524 923TIP3 OH259342 3.590 1.417 0.337 -0.0573 0.1967 0.2505 923TIP3 H159343 3.593 1.502 0.293 -0.0047 0.1482 0.1617 923TIP3 H259344 3.579 1.439 0.430 1.6484 0.3609 0.4569 924TIP3 OH259345 11.185 10.068 8.922 -0.0324 -0.7744 0.4295 924TIP3 H159346 11.168 10.038 9.011 0.1411 0.1939 0.8062 924TIP3 H259347 11.280 10.062 8.912 -0.1237 -1.6530 0.0131 925TIP3 OH259348 10.369 8.211 1.821 0.4105 0.1501 0.2431 925TIP3 H159349 10.418 8.290 1.797 0.9761 0.7866 3.1381 925TIP3 H259350 10.436 8.147 1.845 -0.0887 -0.1707 0.8230 926TIP3 OH259351 4.262 11.274 10.152 0.4674 1.0763 0.3821 926TIP3 H159352 4.192 11.334 10.178 0.1630 0.5270 0.8334 926TIP3 H259353 4.327 11.331 10.109 -0.8319 1.4066 -1.2344 927TIP3 OH259354 7.542 9.776 11.711 0.1983 0.3119 -0.9316 927TIP3 H159355 7.588 9.709 11.761 -2.0858 -0.6596 0.0565 927TIP3 H259356 7.546 9.747 11.621 -2.2784 -2.2886 -0.3427 928TIP3 OH259357 4.870 11.642 9.508 0.1182 0.1344 -0.3707 928TIP3 H159358 4.850 11.579 9.438 1.4029 0.0876 -0.7288 928TIP3 H259359 4.897 11.587 9.582 -0.9675 0.1951 0.0805 929TIP3 OH259360 4.609 11.169 8.446 0.2338 0.5226 0.4331 929TIP3 H159361 4.549 11.217 8.503 0.5968 2.9270 -1.0459 929TIP3 H259362 4.557 11.095 8.413 -0.8184 0.6434 1.7365 930TIP3 OH259363 6.527 7.813 9.228 0.2965 0.2200 0.3968 930TIP3 H159364 6.455 7.757 9.198 0.5264 -0.4406 1.0335 930TIP3 H259365 6.603 7.754 9.231 0.3389 0.3067 1.9726 931TIP3 OH259366 7.630 11.401 3.001 0.4377 0.7012 0.6699 931TIP3 H159367 7.545 11.362 2.980 0.2680 1.7817 -0.7807 931TIP3 H259368 7.664 11.431 2.917 2.3311 0.1818 1.2086 932TIP3 OH259369 9.512 4.924 10.003 0.0661 -0.0046 -0.4692 932TIP3 H159370 9.465 4.872 9.938 -0.3423 -2.5951 1.7179 932TIP3 H259371 9.603 4.894 9.996 0.1626 0.2653 -0.3663 933TIP3 OH259372 7.816 9.801 3.330 0.2941 -0.3354 -0.4263 933TIP3 H159373 7.807 9.774 3.238 0.2407 1.2634 -0.9177 933TIP3 H259374 7.883 9.869 3.328 0.3703 -0.3617 0.7606 934TIP3 OH259375 7.646 4.919 12.598 0.1331 0.2680 -0.1663 934TIP3 H159376 7.691 4.976 12.660 0.2786 -0.3312 0.2966 934TIP3 H259377 7.642 4.969 12.517 2.4193 0.0124 -0.4853 935TIP3 OH259378 11.336 5.270 0.647 0.2589 0.4220 0.3514 935TIP3 H159379 11.301 5.262 0.558 1.1343 1.6002 -0.1225 935TIP3 H259380 11.272 5.326 0.692 0.3329 0.6688 0.1552 936TIP3 OH259381 0.471 7.461 11.900 -0.1603 -0.0715 0.0077 936TIP3 H159382 0.493 7.436 11.810 -1.5839 1.2069 -0.7432 936TIP3 H259383 0.434 7.382 11.939 -1.7474 -0.0526 -1.3376 937TIP3 OH259384 10.999 4.115 0.756 -0.1718 -0.3126 0.4353 937TIP3 H159385 10.969 4.206 0.758 1.0089 0.1299 -0.8642 937TIP3 H259386 11.000 4.092 0.663 1.2832 -1.0610 0.6206 938TIP3 OH259387 6.955 5.380 10.193 0.0455 -0.4660 0.2603 938TIP3 H159388 7.026 5.398 10.255 1.2386 0.5085 -1.3097 938TIP3 H259389 6.878 5.368 10.248 1.1529 -0.2073 1.9597 939TIP3 OH259390 4.347 8.557 10.904 -0.0856 -0.3209 0.1017 939TIP3 H159391 4.287 8.592 10.970 -0.6779 -0.4181 -0.3755 939TIP3 H259392 4.396 8.633 10.873 -0.2903 -0.1598 0.1691 940TIP3 OH259393 8.829 9.870 4.664 0.7033 -0.1436 -0.0783 940TIP3 H159394 8.762 9.807 4.638 0.4617 -0.1364 0.5103 940TIP3 H259395 8.864 9.903 4.582 -2.3409 2.3919 -0.5624 941TIP3 OH259396 9.073 5.350 0.184 0.3280 0.2807 0.0304 941TIP3 H159397 9.073 5.381 0.274 0.0333 1.9027 -0.5077 941TIP3 H259398 9.060 5.428 0.131 -2.1838 -0.8990 -1.3127 942TIP3 OH259399 5.751 3.787 3.916 -0.3217 0.0088 0.0954 942TIP3 H159400 5.697 3.776 3.995 -1.1008 -1.1196 -0.5727 942TIP3 H259401 5.811 3.713 3.917 0.1364 0.3769 -0.0081 943TIP3 OH259402 11.393 7.726 1.247 -0.2796 0.4840 -0.0441 943TIP3 H159403 11.365 7.635 1.240 0.6304 0.2653 -1.1325 943TIP3 H259404 11.372 7.751 1.337 -2.8851 -0.0036 -0.4394 944TIP3 OH259405 3.982 3.272 8.977 -0.1262 0.5018 -0.2045 944TIP3 H159406 3.969 3.221 9.057 -0.4965 0.1342 -0.4894 944TIP3 H259407 4.044 3.340 9.001 0.5672 -0.2335 0.1281 945TIP3 OH259408 1.191 1.601 9.733 -0.0631 0.2733 -0.0820 945TIP3 H159409 1.109 1.594 9.783 1.5744 -0.4285 2.7057 945TIP3 H259410 1.217 1.511 9.717 1.9319 0.3121 2.3486 946TIP3 OH259411 8.069 9.515 1.845 0.5974 0.0081 0.6658 946TIP3 H159412 8.163 9.530 1.854 0.7033 0.3614 -0.7284 946TIP3 H259413 8.060 9.468 1.762 -0.3169 -1.7017 1.6797 947TIP3 OH259414 5.079 8.152 11.705 -0.3418 0.1388 0.6061 947TIP3 H159415 5.136 8.135 11.779 -1.2537 -0.9154 1.0948 947TIP3 H259416 5.021 8.076 11.701 -2.8299 1.8596 1.1776 948TIP3 OH259417 5.264 1.636 9.034 -0.3596 -0.5668 0.2144 948TIP3 H159418 5.218 1.588 8.965 0.2095 0.2355 -0.7591 948TIP3 H259419 5.331 1.574 9.064 -0.4293 -0.8287 -0.1553 949TIP3 OH259420 2.588 1.715 1.937 -0.0615 0.2387 0.3742 949TIP3 H159421 2.580 1.687 2.028 0.2317 -0.9060 0.0548 949TIP3 H259422 2.635 1.644 1.893 0.6532 1.1991 -0.4739 950TIP3 OH259423 4.798 5.549 11.784 1.1045 -0.3279 -0.2832 950TIP3 H159424 4.876 5.598 11.762 0.9779 0.4482 0.8790 950TIP3 H259425 4.821 5.503 11.865 0.1343 0.5303 0.5109 951TIP3 OH259426 5.302 5.006 2.093 0.6100 0.8391 0.0332 951TIP3 H159427 5.366 4.935 2.103 -0.0228 0.1048 -0.9488 951TIP3 H259428 5.250 5.001 2.174 -1.7340 -2.2515 -1.4311 952TIP3 OH259429 4.572 8.676 2.523 0.3733 -0.7522 -0.2602 952TIP3 H159430 4.482 8.649 2.503 0.3853 0.6457 -2.4819 952TIP3 H259431 4.565 8.769 2.545 1.4460 -0.0684 -2.5084 953TIP3 OH259432 6.380 8.756 12.379 0.4766 -0.1927 0.1464 953TIP3 H159433 6.428 8.705 12.445 3.2730 2.6445 0.5815 953TIP3 H259434 6.322 8.812 12.430 1.6462 1.0302 0.2106 954TIP3 OH259435 3.589 9.592 10.484 0.9610 -0.1292 0.0806 954TIP3 H159436 3.573 9.621 10.574 1.4933 -1.2021 0.5427 954TIP3 H259437 3.504 9.561 10.453 0.7447 0.3793 0.1567 955TIP3 OH259438 4.376 10.840 2.658 0.5031 0.0575 -0.1549 955TIP3 H159439 4.362 10.746 2.646 0.0494 0.2077 -0.9149 955TIP3 H259440 4.337 10.879 2.580 -1.0214 1.0278 1.0439 956TIP3 OH259441 9.646 8.605 10.753 -0.4847 -0.4258 -0.4985 956TIP3 H159442 9.568 8.621 10.700 -0.7673 -0.3246 -0.0566 956TIP3 H259443 9.612 8.580 10.839 -0.0392 0.9951 0.1150 957TIP3 OH259444 7.108 4.836 8.688 -0.0441 0.1732 0.2822 957TIP3 H159445 7.179 4.772 8.692 -0.9647 -0.8494 0.8877 957TIP3 H259446 7.089 4.845 8.594 -0.2747 -0.8860 0.2170 958TIP3 OH259447 10.832 2.507 3.274 -0.5022 0.2701 0.0255 958TIP3 H159448 10.868 2.429 3.316 -0.5067 0.4676 0.4052 958TIP3 H259449 10.740 2.485 3.257 -0.0666 -0.4587 -1.5067 959TIP3 OH259450 4.219 2.078 4.956 -0.1528 0.0214 0.2045 959TIP3 H159451 4.152 2.088 4.888 -1.1077 0.5319 1.1832 959TIP3 H259452 4.298 2.115 4.917 -0.5746 -0.0694 -0.7722 960TIP3 OH259453 7.977 8.197 10.669 -0.0723 0.5037 -0.4727 960TIP3 H159454 8.013 8.285 10.679 0.9572 -0.0606 1.2808 960TIP3 H259455 7.926 8.182 10.749 1.3748 -1.1726 0.2064 961TIP3 OH259456 0.749 6.301 11.933 0.6387 -0.0938 -0.5534 961TIP3 H159457 0.717 6.243 12.002 1.3789 0.7802 0.5628 961TIP3 H259458 0.761 6.386 11.976 2.0990 0.2133 -1.4915 962TIP3 OH259459 10.028 11.405 2.561 0.1192 0.4479 0.0894 962TIP3 H159460 9.956 11.424 2.620 0.4769 -0.2377 0.7775 962TIP3 H259461 9.988 11.358 2.487 -0.2386 0.7258 0.1092 963TIP3 OH259462 6.145 1.477 0.345 0.1956 -0.2372 0.3524 963TIP3 H159463 6.132 1.540 0.416 0.2066 1.2657 -0.9096 963TIP3 H259464 6.148 1.531 0.266 1.9157 -1.6674 -0.6350 964TIP3 OH259465 3.562 11.496 11.138 0.4019 0.4296 -0.0075 964TIP3 H159466 3.576 11.584 11.101 0.0729 1.1991 1.6157 964TIP3 H259467 3.583 11.506 11.231 0.3610 -1.2275 0.1989 965TIP3 OH259468 3.116 0.005 9.000 -0.1160 -0.1266 0.4222 965TIP3 H159469 3.088 0.086 8.959 -0.1856 0.3042 1.2956 965TIP3 H259470 3.038 -0.051 8.998 0.1426 -0.4574 -0.8468 966TIP3 OH259471 10.206 10.288 12.437 0.1519 0.4179 0.2906 966TIP3 H159472 10.117 10.279 12.468 -0.0072 1.4116 0.1360 966TIP3 H259473 10.261 10.277 12.515 -0.2004 1.9803 0.7845 967TIP3 OH259474 1.234 3.278 1.590 -0.1096 -0.3356 0.0077 967TIP3 H159475 1.261 3.302 1.678 -1.0021 0.4309 0.0865 967TIP3 H259476 1.197 3.358 1.553 -2.0283 -1.2279 -0.1602 968TIP3 OH259477 2.589 9.597 1.544 -0.5452 -0.0089 -0.3084 968TIP3 H159478 2.610 9.517 1.591 -2.1760 0.5185 1.4493 968TIP3 H259479 2.567 9.567 1.455 1.7465 -1.1128 -0.5768 969TIP3 OH259480 3.623 9.501 2.415 0.6608 -0.0317 0.3632 969TIP3 H159481 3.542 9.466 2.377 2.0551 -0.7151 -2.2151 969TIP3 H259482 3.651 9.434 2.478 0.0862 -0.5969 0.0303 970TIP3 OH259483 7.801 8.043 12.195 0.2746 -0.3564 -0.3431 970TIP3 H159484 7.788 8.136 12.210 3.7525 0.0816 0.7255 970TIP3 H259485 7.732 8.001 12.246 -0.6605 1.5820 0.0898 971TIP3 OH259486 6.828 8.340 4.135 -0.4664 -0.0704 -0.1231 971TIP3 H159487 6.860 8.368 4.221 -1.0305 0.5472 -0.1089 971TIP3 H259488 6.767 8.409 4.109 -2.4231 -1.5940 0.1931 972TIP3 OH259489 4.121 7.181 0.111 -0.5952 -0.7358 -0.4646 972TIP3 H159490 4.122 7.150 0.020 0.0992 1.0148 -1.1035 972TIP3 H259491 4.062 7.256 0.110 0.1913 -0.0911 0.3108 973TIP3 OH259492 3.781 0.804 9.732 -0.1152 0.0488 0.1829 973TIP3 H159493 3.797 0.725 9.784 -0.8178 0.4828 1.0890 973TIP3 H259494 3.716 0.853 9.783 -0.7743 0.5236 -1.0881 974TIP3 OH259495 0.770 1.823 10.286 -0.3965 -0.0556 0.4360 974TIP3 H159496 0.840 1.761 10.304 0.2718 0.3699 -0.6093 974TIP3 H259497 0.796 1.865 10.204 -2.1280 -0.2450 -0.2453 975TIP3 OH259498 10.081 7.622 2.787 -0.0918 -0.8074 -0.2444 975TIP3 H159499 10.006 7.674 2.758 0.0675 -0.3049 0.2306 975TIP3 H259500 10.128 7.601 2.706 -1.2880 -2.0013 -0.6671 976TIP3 OH259501 2.901 4.505 9.653 0.0182 -0.1329 0.0348 976TIP3 H159502 2.995 4.486 9.659 -0.0462 0.0792 2.9040 976TIP3 H259503 2.897 4.599 9.636 0.2943 -0.2832 -0.9336 977TIP3 OH259504 8.167 9.281 3.929 -0.2723 0.0045 -1.4288 977TIP3 H159505 8.145 9.365 3.889 -2.0524 -0.1149 -0.8321 977TIP3 H259506 8.097 9.267 3.993 0.2617 -1.7028 -1.1701 978TIP3 OH259507 9.186 10.017 10.716 0.4147 -0.2691 -0.4054 978TIP3 H159508 9.250 10.086 10.695 0.1357 -0.5267 -2.2631 978TIP3 H259509 9.231 9.960 10.778 1.2936 0.6009 -0.2205 979TIP3 OH259510 5.829 1.933 10.950 -0.2948 -0.6201 0.5328 979TIP3 H159511 5.777 1.879 11.009 0.1982 -0.5812 1.0059 979TIP3 H259512 5.787 1.921 10.864 -1.3355 -0.2580 0.9706 980TIP3 OH259513 4.093 2.651 3.228 -0.2354 -0.3493 -0.2472 980TIP3 H159514 4.067 2.668 3.318 -1.4698 -2.2438 -0.1843 980TIP3 H259515 4.015 2.670 3.176 0.1428 -0.2747 -0.7987 981TIP3 OH259516 1.353 6.281 10.563 -0.5588 -0.3188 -0.6765 981TIP3 H159517 1.364 6.376 10.556 0.0386 -0.3381 -0.0579 981TIP3 H259518 1.274 6.271 10.617 0.0826 -0.1648 0.3064 982TIP3 OH259519 1.401 2.785 2.530 -0.5062 1.0514 -0.2060 982TIP3 H159520 1.352 2.767 2.450 0.5385 -3.9456 -0.0374 982TIP3 H259521 1.369 2.721 2.594 3.2732 0.2330 1.1395 983TIP3 OH259522 0.473 2.615 11.427 -0.0857 -0.0041 0.2640 983TIP3 H159523 0.560 2.653 11.425 0.0521 -0.2745 0.8422 983TIP3 H259524 0.478 2.538 11.370 -0.4260 0.9490 -1.0880 984TIP3 OH259525 4.490 2.113 12.591 0.1078 -0.4547 -0.3551 984TIP3 H159526 4.575 2.157 12.587 0.4066 -0.9818 -0.0316 984TIP3 H259527 4.482 2.086 12.682 -1.1599 1.0054 -0.0092 985TIP3 OH259528 8.996 6.358 2.852 0.0502 -0.1507 0.0293 985TIP3 H159529 8.908 6.391 2.873 0.3475 -0.2705 1.6327 985TIP3 H259530 8.988 6.263 2.863 -0.1444 -0.4074 -1.9958 986TIP3 OH259531 9.996 10.280 3.449 -0.5131 0.2966 0.0584 986TIP3 H159532 10.066 10.319 3.397 0.0019 -0.6102 0.0582 986TIP3 H259533 10.038 10.252 3.530 -1.4724 2.5120 1.4217 987TIP3 OH259534 7.468 9.871 10.904 -0.1853 -0.2011 -0.0504 987TIP3 H159535 7.476 9.883 10.810 1.6507 -0.4466 0.0418 987TIP3 H259536 7.373 9.868 10.920 -0.6830 3.0532 -1.4609 988TIP3 OH259537 7.830 0.911 10.572 0.2052 -0.2709 -0.5668 988TIP3 H159538 7.914 0.943 10.605 0.1976 -0.1443 -0.6720 988TIP3 H259539 7.835 0.816 10.582 -0.2975 -0.1590 1.0085 989TIP3 OH259540 0.650 3.934 12.831 -0.1120 -0.0464 -0.2576 989TIP3 H159541 0.683 3.922 12.920 0.2761 0.6603 -0.3035 989TIP3 H259542 0.561 3.967 12.843 0.1000 0.4969 -0.1172 990TIP3 OH259543 10.183 1.481 9.107 0.0793 -0.4435 -0.3143 990TIP3 H159544 10.207 1.513 9.194 -0.0434 -1.2216 0.0223 990TIP3 H259545 10.095 1.515 9.092 -0.3271 -1.1530 0.3328 991TIP3 OH259546 8.514 7.703 8.774 0.3001 -0.2063 0.6154 991TIP3 H159547 8.503 7.788 8.818 1.3965 -0.6039 1.7293 991TIP3 H259548 8.492 7.639 8.841 -1.3526 -0.8227 -0.4772 992TIP3 OH259549 8.153 3.696 1.937 -0.0292 0.0023 -0.5555 992TIP3 H159550 8.232 3.740 1.906 0.0180 0.8246 0.6512 992TIP3 H259551 8.088 3.713 1.868 -0.1226 2.3620 0.0277 993TIP3 OH259552 9.616 0.493 1.739 0.2116 -0.3836 1.0505 993TIP3 H159553 9.665 0.532 1.812 0.5714 -0.1366 0.6817 993TIP3 H259554 9.681 0.485 1.669 -0.0924 -0.7762 0.8128 994TIP3 OH259555 4.092 4.959 11.409 -0.0377 -0.2661 -0.3023 994TIP3 H159556 4.121 4.869 11.421 1.4879 0.3179 0.5128 994TIP3 H259557 4.098 4.973 11.314 -0.7518 -1.1526 -0.4934 995TIP3 OH259558 5.913 1.709 10.548 -0.2937 0.3738 -0.6330 995TIP3 H159559 5.986 1.758 10.585 -0.0500 -0.3819 -0.0864 995TIP3 H259560 5.928 1.619 10.577 -0.8640 0.0216 -1.4102 996TIP3 OH259561 0.134 0.127 1.803 -0.0250 -0.2836 0.1471 996TIP3 H159562 0.175 0.135 1.717 1.1953 -2.6458 0.4380 996TIP3 H259563 0.204 0.093 1.859 -0.5725 1.9230 2.2988 997TIP3 OH259564 3.116 4.956 1.877 -0.3873 0.3039 -0.6180 997TIP3 H159565 3.172 4.987 1.805 -0.2176 1.6002 0.0537 997TIP3 H259566 3.031 4.995 1.859 -0.5277 0.0536 -0.4927 998TIP3 OH259567 2.434 6.179 3.179 -0.3560 0.2122 0.7421 998TIP3 H159568 2.369 6.237 3.218 -1.3990 0.3792 -1.0871 998TIP3 H259569 2.435 6.102 3.236 -2.0034 0.3177 0.9698 999TIP3 OH259570 8.585 6.462 2.838 0.4460 0.3361 -0.3477 999TIP3 H159571 8.619 6.477 2.926 0.4070 0.7063 -0.3918 999TIP3 H259572 8.641 6.393 2.801 -0.1819 -0.5505 0.3276 1000TIP3 OH259573 6.681 10.657 2.557 -0.7954 -0.4526 -0.6328 1000TIP3 H159574 6.659 10.589 2.621 -0.6636 -0.5410 -0.6819 1000TIP3 H259575 6.773 10.641 2.536 -1.2497 -1.4059 -2.0250 1001TIP3 OH259576 0.125 7.730 4.274 0.1576 -0.1347 -0.2196 1001TIP3 H159577 0.135 7.645 4.231 0.0774 0.6886 -1.9633 1001TIP3 H259578 0.117 7.710 4.367 -2.6329 -2.2560 -0.7971 1002TIP3 OH259579 3.387 7.148 5.103 0.0645 0.3099 0.5398 1002TIP3 H159580 3.404 7.134 5.196 1.4480 -0.9697 0.1416 1002TIP3 H259581 3.348 7.065 5.074 -1.4185 1.0969 0.1777 1003TIP3 OH259582 9.603 3.261 3.565 -0.2303 -0.0911 0.0716 1003TIP3 H159583 9.549 3.337 3.586 -2.1070 -1.3442 0.0893 1003TIP3 H259584 9.547 3.208 3.508 1.4407 -0.9529 -0.8550 1004TIP3 OH259585 1.308 11.150 9.804 -0.1171 -0.8126 0.5431 1004TIP3 H159586 1.222 11.177 9.835 0.2280 0.3014 0.6123 1004TIP3 H259587 1.291 11.097 9.727 -0.8445 0.7964 -0.4528 1005TIP3 OH259588 4.461 8.869 2.005 -0.4076 -0.6224 -1.2570 1005TIP3 H159589 4.522 8.904 2.070 -2.0616 -0.5055 0.2957 1005TIP3 H259590 4.515 8.809 1.952 0.6172 -2.4449 1.5975 1006TIP3 OH259591 0.489 6.879 11.103 0.1041 -0.4098 -0.3723 1006TIP3 H159592 0.478 6.898 11.010 -0.8606 -1.8933 -0.5865 1006TIP3 H259593 0.571 6.923 11.127 0.8046 -0.6961 -2.1094 1007TIP3 OH259594 11.669 1.208 7.987 0.4892 0.1843 0.3677 1007TIP3 H159595 11.687 1.289 7.940 -0.6904 -0.9446 -2.2204 1007TIP3 H259596 11.707 1.139 7.933 -0.5510 -1.1678 1.2768 1008TIP3 OH259597 4.431 5.379 10.471 -0.3851 0.1830 -0.5027 1008TIP3 H159598 4.456 5.294 10.435 -0.3008 0.3221 -0.7691 1008TIP3 H259599 4.448 5.371 10.565 -0.2419 -0.0461 -0.5473 1009TIP3 OH259600 5.445 3.974 1.431 -0.1701 0.1912 -0.2271 1009TIP3 H159601 5.356 3.947 1.409 -0.0944 0.3519 -0.7428 1009TIP3 H259602 5.459 4.054 1.381 -0.6197 1.6088 1.7687 1010TIP3 OH259603 3.086 3.666 3.809 0.1796 -0.2519 0.3144 1010TIP3 H159604 3.102 3.736 3.873 -1.7465 0.2131 0.3479 1010TIP3 H259605 3.093 3.586 3.860 -0.5249 0.0812 0.9657 1011TIP3 OH259606 11.547 5.238 10.291 0.0555 0.0180 0.0240 1011TIP3 H159607 11.599 5.288 10.229 -1.0308 -0.0424 -0.9729 1011TIP3 H259608 11.557 5.284 10.374 1.4318 0.1652 -0.2093 1012TIP3 OH259609 5.366 1.425 0.957 0.4579 -0.7395 0.3954 1012TIP3 H159610 5.296 1.460 0.901 0.9958 0.3285 0.3636 1012TIP3 H259611 5.364 1.481 1.035 1.9805 0.0308 -0.0794 1013TIP3 OH259612 1.850 4.230 4.513 -0.5296 0.4283 -0.6550 1013TIP3 H159613 1.761 4.251 4.485 -0.5832 1.8796 0.4571 1013TIP3 H259614 1.896 4.314 4.511 0.0484 0.2143 1.3858 1014TIP3 OH259615 8.652 6.818 12.851 0.2914 -0.4159 0.6981 1014TIP3 H159616 8.695 6.806 12.936 0.3012 -1.0429 0.6098 1014TIP3 H259617 8.706 6.768 12.790 1.4512 1.6370 -0.0717 1015TIP3 OH259618 6.701 7.554 0.806 -0.4254 0.3060 -0.2607 1015TIP3 H159619 6.630 7.573 0.869 0.1358 2.0140 -0.0960 1015TIP3 H259620 6.661 7.569 0.721 -0.5866 0.1477 -0.2135 1016TIP3 OH259621 1.473 7.047 3.025 0.0644 0.8489 -0.3982 1016TIP3 H159622 1.436 7.000 2.950 0.4848 0.4923 -0.3829 1016TIP3 H259623 1.524 7.118 2.986 0.3130 0.6418 -0.4543 1017TIP3 OH259624 0.544 2.786 12.897 0.6456 -0.1735 0.9289 1017TIP3 H159625 0.527 2.832 12.815 0.2491 0.1081 1.1621 1017TIP3 H259626 0.458 2.780 12.939 0.9825 0.4856 1.7338 1018TIP3 OH259627 0.492 7.701 10.033 0.0655 -0.7768 -0.1379 1018TIP3 H159628 0.575 7.748 10.049 -0.8774 0.6002 1.0260 1018TIP3 H259629 0.495 7.627 10.092 -0.6496 0.7880 1.9831 1019TIP3 OH259630 9.887 9.881 10.155 0.1294 0.0586 -0.0493 1019TIP3 H159631 9.948 9.811 10.135 0.7929 0.7103 -0.3632 1019TIP3 H259632 9.803 9.837 10.166 0.8377 -1.0113 1.5823 1020TIP3 OH259633 11.279 8.095 0.513 0.2889 0.1207 -0.7868 1020TIP3 H159634 11.298 8.037 0.587 -1.1379 0.7261 0.0825 1020TIP3 H259635 11.353 8.155 0.509 1.5078 -1.3359 -1.3337 1021TIP3 OH259636 8.833 10.656 1.242 0.1503 0.9555 -0.6783 1021TIP3 H159637 8.834 10.743 1.281 -2.7828 0.5852 0.5124 1021TIP3 H259638 8.805 10.671 1.151 0.3861 1.3079 -0.6941 1022TIP3 OH259639 1.786 9.151 9.355 0.6674 -0.2543 -0.6046 1022TIP3 H159640 1.872 9.191 9.339 1.4013 -0.4687 2.1695 1022TIP3 H259641 1.781 9.079 9.293 1.1787 1.4862 -2.7991 1023TIP3 OH259642 4.217 3.152 4.162 0.4187 0.0533 -0.3147 1023TIP3 H159643 4.123 3.134 4.155 0.3095 -0.3356 1.5237 1023TIP3 H259644 4.221 3.234 4.213 1.0701 -0.3182 0.2435 1024TIP3 OH259645 5.724 10.203 1.942 -0.2995 0.1752 0.0260 1024TIP3 H159646 5.735 10.141 2.015 2.0176 -1.0650 -1.2632 1024TIP3 H259647 5.779 10.278 1.965 -1.5790 0.9549 0.6773 1025TIP3 OH259648 6.623 11.219 8.925 -0.4077 0.4724 -0.3797 1025TIP3 H159649 6.608 11.231 9.018 -3.0013 -2.6250 -0.2336 1025TIP3 H259650 6.712 11.186 8.919 -0.2939 0.4642 1.0185 1026TIP3 OH259651 10.543 6.356 3.117 -0.3965 0.1125 -0.3317 1026TIP3 H159652 10.569 6.338 3.027 0.1783 1.3988 -0.4472 1026TIP3 H259653 10.625 6.361 3.166 -0.7605 -3.0693 0.8405 1027TIP3 OH259654 10.098 0.889 3.823 0.1710 0.4282 0.8732 1027TIP3 H159655 10.160 0.817 3.808 -0.3661 0.5432 -2.8868 1027TIP3 H259656 10.148 0.968 3.801 -0.9878 0.5698 -1.5988 1028TIP3 OH259657 8.672 1.058 4.740 -1.1199 0.2636 0.3437 1028TIP3 H159658 8.585 1.083 4.769 -0.4039 -0.1368 3.0529 1028TIP3 H259659 8.673 0.962 4.747 -0.6606 0.2129 -0.3145 1029TIP3 OH259660 0.821 7.878 4.237 0.9457 -0.1900 -0.5515 1029TIP3 H159661 0.739 7.843 4.203 -0.0437 1.5126 -0.0128 1029TIP3 H259662 0.837 7.958 4.187 0.7707 1.0072 1.2028 1030TIP3 OH259663 10.491 1.543 8.826 0.2919 -0.8201 0.0231 1030TIP3 H159664 10.406 1.563 8.786 0.2211 -0.9869 0.0903 1030TIP3 H259665 10.489 1.589 8.910 -0.4028 -2.1586 0.7686 1031TIP3 OH259666 8.002 5.591 10.206 0.1609 0.4637 -0.1081 1031TIP3 H159667 8.012 5.686 10.201 -0.9080 0.6563 0.9047 1031TIP3 H259668 8.087 5.556 10.180 1.2382 1.7556 1.5052 1032TIP3 OH259669 5.460 4.245 1.979 0.5115 -0.2659 0.3688 1032TIP3 H159670 5.505 4.297 1.912 -0.2220 -0.5336 -0.3515 1032TIP3 H259671 5.499 4.274 2.062 0.0509 1.5155 0.0156 1033TIP3 OH259672 10.999 4.169 11.952 -0.1013 -0.1498 -0.5768 1033TIP3 H159673 10.908 4.153 11.978 0.0581 -1.7507 -0.9064 1033TIP3 H259674 11.048 4.167 12.035 -0.5746 3.0840 -0.0624 1034TIP3 OH259675 3.162 0.228 4.500 -0.7060 0.2444 -0.0971 1034TIP3 H159676 3.134 0.316 4.525 -2.5640 -0.5324 0.7629 1034TIP3 H259677 3.225 0.242 4.429 -0.2759 2.2794 0.6204 1035TIP3 OH259678 1.770 6.307 12.509 -0.4321 -0.1171 -0.3173 1035TIP3 H159679 1.826 6.230 12.515 -1.0750 -0.4742 1.6672 1035TIP3 H259680 1.808 6.369 12.572 -0.5535 0.7924 -1.1058 1036TIP3 OH259681 6.260 3.303 2.798 -0.3959 0.2280 -0.2959 1036TIP3 H159682 6.313 3.275 2.873 -1.8273 -0.3126 0.5656 1036TIP3 H259683 6.239 3.222 2.751 0.0640 0.5085 -0.9986 1037TIP3 OH259684 2.944 2.597 4.021 -0.0446 -0.4123 -0.2313 1037TIP3 H159685 2.880 2.665 4.043 -2.3681 -0.2781 -5.7765 1037TIP3 H259686 3.006 2.642 3.963 2.6934 -1.5968 1.5941 1038TIP3 OH259687 10.585 10.890 3.539 0.3693 -0.5835 0.0574 1038TIP3 H159688 10.547 10.909 3.453 0.4151 0.7856 0.3200 1038TIP3 H259689 10.674 10.926 3.534 0.3703 -0.4885 0.6785 1039TIP3 OH259690 4.312 1.560 0.226 -0.3508 0.2084 -0.2654 1039TIP3 H159691 4.263 1.478 0.224 2.1505 -1.4677 1.0980 1039TIP3 H259692 4.347 1.568 0.137 -1.2749 0.2740 -0.6390 1040TIP3 OH259693 2.247 9.870 2.167 -0.4769 0.3211 -0.4934 1040TIP3 H159694 2.162 9.910 2.150 -0.5351 -0.5535 -2.7193 1040TIP3 H259695 2.227 9.784 2.204 -0.8302 -1.1430 -3.7256 1041TIP3 OH259696 7.138 7.214 11.665 -1.0170 0.1413 -0.0164 1041TIP3 H159697 7.103 7.181 11.747 -2.5809 -2.3005 -1.5329 1041TIP3 H259698 7.135 7.139 11.605 4.3559 0.4328 -1.1608 1042TIP3 OH259699 8.767 2.337 3.140 -0.1492 0.4786 0.4313 1042TIP3 H159700 8.774 2.255 3.190 -0.8970 1.4498 2.2203 1042TIP3 H259701 8.767 2.309 3.049 0.8850 -1.4144 0.9602 1043TIP3 OH259702 10.902 11.254 8.702 -0.3909 0.4168 -0.1214 1043TIP3 H159703 10.900 11.222 8.612 -1.8695 1.8797 -0.6847 1043TIP3 H259704 10.828 11.315 8.706 0.9165 1.9954 1.4708 1044TIP3 OH259705 1.995 7.836 12.827 -0.2516 -0.0857 0.5572 1044TIP3 H159706 2.018 7.771 12.894 0.4288 1.5236 1.9628 1044TIP3 H259707 1.917 7.879 12.862 0.9746 1.8033 1.1349 1045TIP3 OH259708 10.299 9.124 4.666 -0.2661 0.0896 -0.2138 1045TIP3 H159709 10.327 9.106 4.756 -0.9957 -1.0456 -0.1970 1045TIP3 H259710 10.374 9.099 4.612 0.0022 0.3381 0.0360 1046TIP3 OH259711 11.019 11.901 9.066 -0.7356 0.6638 -0.4988 1046TIP3 H159712 11.109 11.873 9.080 -0.9778 0.0788 -0.0791 1046TIP3 H259713 11.019 11.938 8.977 -0.4490 -0.8731 -1.1647 1047TIP3 OH259714 6.138 7.948 1.812 -0.0394 0.3365 -0.3489 1047TIP3 H159715 6.156 8.002 1.735 1.1064 -0.2443 -0.5016 1047TIP3 H259716 6.083 7.877 1.778 0.6763 -0.0614 -0.6953 1048TIP3 OH259717 6.001 4.078 9.721 0.3200 -0.2090 -0.0504 1048TIP3 H159718 6.032 4.026 9.796 0.7492 0.5346 0.2961 1048TIP3 H259719 5.992 4.167 9.756 -0.4367 -0.0509 -0.6315 1049TIP3 OH259720 8.463 4.686 11.539 0.1544 -0.3736 0.3712 1049TIP3 H159721 8.462 4.635 11.621 1.3015 -0.3666 0.4103 1049TIP3 H259722 8.432 4.625 11.473 -0.4639 -0.4845 0.7591 1050TIP3 OH259723 8.542 2.154 8.866 0.4754 0.1832 -0.3454 1050TIP3 H159724 8.621 2.107 8.892 0.2056 -0.6053 -0.9000 1050TIP3 H259725 8.498 2.177 8.948 0.6520 -0.4724 -0.0667 1051TIP3 OH259726 1.589 6.677 0.401 0.4495 0.3066 0.5114 1051TIP3 H159727 1.526 6.652 0.333 0.4782 -1.0286 0.9504 1051TIP3 H259728 1.541 6.741 0.455 -0.5297 -0.6508 0.8102 1052TIP3 OH259729 6.557 9.852 3.177 -0.1900 0.1501 0.0169 1052TIP3 H159730 6.613 9.864 3.254 0.9331 0.4732 -0.8157 1052TIP3 H259731 6.617 9.828 3.107 -1.1171 0.3967 -0.8933 1053TIP3 OH259732 2.899 10.643 5.138 -0.1714 -0.1339 -0.1439 1053TIP3 H159733 2.841 10.680 5.071 -2.5370 -1.9906 0.7158 1053TIP3 H259734 2.946 10.719 5.173 -1.3030 1.3473 -1.6504 1054TIP3 OH259735 2.311 1.097 0.444 0.4661 -0.1276 0.4058 1054TIP3 H159736 2.217 1.091 0.462 0.2135 -0.2165 -0.8308 1054TIP3 H259737 2.346 1.149 0.516 -0.8095 1.3625 0.0047 1055TIP3 OH259738 0.501 0.816 10.495 -0.1025 -0.0334 0.4648 1055TIP3 H159739 0.574 0.778 10.543 -0.5515 -2.6093 -0.7541 1055TIP3 H259740 0.538 0.843 10.412 -0.3878 -0.7588 0.0937 1056TIP3 OH259741 5.291 7.394 0.556 0.3123 0.5190 -0.3078 1056TIP3 H159742 5.291 7.477 0.604 -0.1583 -0.3244 1.2168 1056TIP3 H259743 5.372 7.351 0.584 0.6882 0.5634 -1.2994 1057TIP3 OH259744 10.983 9.857 10.475 0.0964 0.6677 -0.0109 1057TIP3 H159745 11.066 9.809 10.475 0.1626 0.7814 0.0313 1057TIP3 H259746 10.916 9.790 10.491 0.2050 0.6182 0.2470 1058TIP3 OH259747 3.684 10.534 8.839 -0.4414 -0.0668 -0.0445 1058TIP3 H159748 3.685 10.531 8.744 0.4501 -0.2212 -0.0365 1058TIP3 H259749 3.602 10.579 8.861 -1.2407 -1.0659 -0.8419 1059TIP3 OH259750 10.711 6.438 3.308 0.0182 0.0974 0.0123 1059TIP3 H159751 10.691 6.456 3.400 3.2098 0.0393 0.8140 1059TIP3 H259752 10.747 6.350 3.308 0.0618 0.0947 -1.3167 1060TIP3 OH259753 10.512 11.272 3.324 0.3236 0.4292 -0.2479 1060TIP3 H159754 10.477 11.258 3.236 -0.5889 0.2306 0.1335 1060TIP3 H259755 10.438 11.255 3.382 0.7776 1.0690 0.5361 1061TIP3 OH259756 5.209 5.173 12.644 0.2610 0.3660 -0.0912 1061TIP3 H159757 5.167 5.146 12.563 2.5416 -1.8123 -0.6792 1061TIP3 H259758 5.282 5.229 12.616 -1.5048 3.3444 0.8421 1062TIP3 OH259759 9.693 5.018 2.364 -0.1916 0.2320 -0.0240 1062TIP3 H159760 9.694 5.072 2.443 1.3899 0.0614 0.0984 1062TIP3 H259761 9.652 5.074 2.298 -2.5572 -0.0082 1.1247 1063TIP3 OH259762 7.763 4.711 3.661 -0.1273 -0.0235 -0.3748 1063TIP3 H159763 7.832 4.702 3.595 -0.6487 0.9876 -1.0757 1063TIP3 H259764 7.801 4.673 3.741 0.5472 -1.1875 -1.2149 1064TIP3 OH259765 3.747 7.944 12.154 0.3790 -0.7760 0.2317 1064TIP3 H159766 3.729 8.026 12.108 -0.0789 -0.1579 1.4746 1064TIP3 H259767 3.842 7.940 12.161 0.3774 1.2678 2.9133 1065TIP3 OH259768 11.710 3.787 0.669 -0.2563 -0.2479 0.3755 1065TIP3 H159769 11.801 3.779 0.700 -0.3244 -1.3920 0.3211 1065TIP3 H259770 11.683 3.697 0.651 -1.2408 0.1286 -0.0974 1066TIP3 OH259771 5.850 10.430 3.612 -0.1642 -0.1938 -0.3641 1066TIP3 H159772 5.807 10.507 3.575 1.1458 1.8214 1.9814 1066TIP3 H259773 5.939 10.432 3.577 -0.0600 -0.5251 -0.1289 1067TIP3 OH259774 6.302 9.439 9.742 0.3045 -0.4083 -0.0335 1067TIP3 H159775 6.215 9.465 9.774 0.9821 0.3459 1.2667 1067TIP3 H259776 6.290 9.348 9.713 -0.8877 -0.3540 0.2170 1068TIP3 OH259777 6.990 3.974 8.986 -0.2059 -0.2050 -0.2992 1068TIP3 H159778 7.009 4.019 8.903 -0.2781 0.3387 -0.0266 1068TIP3 H259779 7.048 3.898 8.986 1.4764 1.0142 0.1739 1069TIP3 OH259780 1.794 1.116 2.201 -0.4471 -0.4418 -0.0044 1069TIP3 H159781 1.856 1.043 2.194 0.0690 -0.2192 1.8147 1069TIP3 H259782 1.721 1.080 2.250 -1.5604 -0.5303 -1.6335 1070TIP3 OH259783 10.477 6.846 2.334 -0.4144 -0.0100 -0.9286 1070TIP3 H159784 10.464 6.757 2.368 0.8495 0.1028 -0.0953 1070TIP3 H259785 10.400 6.894 2.364 0.6298 0.0902 1.9062 1071TIP3 OH259786 6.268 10.050 10.063 -0.0426 0.1571 -0.4357 1071TIP3 H159787 6.251 9.961 10.093 1.7206 -0.4615 -1.1133 1071TIP3 H259788 6.239 10.050 9.971 1.0388 -0.0963 -0.7893 1072TIP3 OH259789 5.604 5.208 1.060 -1.0062 -0.6838 -0.5497 1072TIP3 H159790 5.538 5.228 0.994 -1.9065 -2.5120 -0.2768 1072TIP3 H259791 5.682 5.256 1.031 -1.4592 -1.1543 -2.7638 1073TIP3 OH259792 4.234 5.262 12.590 -0.2522 0.0916 -0.4613 1073TIP3 H159793 4.184 5.326 12.641 2.9949 1.6225 1.0737 1073TIP3 H259794 4.212 5.282 12.499 -0.7710 2.1751 0.0644 1074TIP3 OH259795 0.700 8.508 0.603 -0.3292 -0.3286 -0.5009 1074TIP3 H159796 0.678 8.416 0.612 -0.3136 -0.1920 1.2001 1074TIP3 H259797 0.768 8.510 0.535 0.3147 -1.6748 0.0602 1075TIP3 OH259798 4.741 4.218 3.475 1.2037 -0.7289 0.4823 1075TIP3 H159799 4.787 4.170 3.407 1.3382 0.4553 -0.2752 1075TIP3 H259800 4.791 4.299 3.487 0.4756 -0.3470 1.0871 1076TIP3 OH259801 2.089 3.857 3.383 0.0448 -0.1090 -0.1398 1076TIP3 H159802 2.007 3.874 3.337 0.5752 -1.1385 -1.5154 1076TIP3 H259803 2.149 3.923 3.349 0.5790 -1.1844 -1.3706 1077TIP3 OH259804 10.515 0.638 2.969 0.0199 -0.3951 -0.3921 1077TIP3 H159805 10.544 0.560 2.921 -0.3654 -0.9980 0.3293 1077TIP3 H259806 10.495 0.605 3.057 0.0859 0.5686 -0.0089 1078TIP3 OH259807 1.939 4.628 9.804 0.0202 -1.0173 -0.4339 1078TIP3 H159808 1.982 4.705 9.843 -1.0999 -0.3960 -0.3754 1078TIP3 H259809 1.847 4.653 9.799 -0.2937 -2.2115 -0.8111 1079TIP3 OH259810 9.993 3.226 10.911 0.4571 -0.2179 0.0396 1079TIP3 H159811 9.986 3.171 10.989 0.6625 -1.7323 -0.9652 1079TIP3 H259812 9.937 3.301 10.929 -2.6802 -2.3945 0.1399 1080TIP3 OH259813 9.201 1.112 11.874 -0.2057 0.3899 0.2163 1080TIP3 H159814 9.214 1.019 11.891 0.0707 0.2567 -0.6609 1080TIP3 H259815 9.114 1.118 11.835 -0.0812 0.4442 -0.0616 1081TIP3 OH259816 9.370 1.390 0.145 0.3189 -0.2598 0.1888 1081TIP3 H159817 9.438 1.448 0.111 -0.0604 -0.8456 -1.6962 1081TIP3 H259818 9.417 1.308 0.166 0.7938 0.5382 2.5293 1082TIP3 OH259819 11.302 11.212 3.329 0.1968 -0.2427 0.3690 1082TIP3 H159820 11.327 11.120 3.321 0.8466 0.0142 -0.6175 1082TIP3 H259821 11.359 11.258 3.268 -0.8828 0.6858 0.0287 1083TIP3 OH259822 0.494 5.999 1.224 -0.5294 0.3095 -0.2381 1083TIP3 H159823 0.561 6.056 1.187 -1.0647 1.1216 0.0156 1083TIP3 H259824 0.444 5.968 1.149 0.4379 -0.7246 -0.4796 1084TIP3 OH259825 10.260 10.502 3.858 -0.0991 0.3795 0.3340 1084TIP3 H159826 10.307 10.432 3.813 -1.2421 0.1034 -0.4646 1084TIP3 H259827 10.291 10.496 3.949 -1.4268 -2.3104 0.7077 1085TIP3 OH259828 7.237 1.197 1.564 -0.4080 -0.4801 0.1267 1085TIP3 H159829 7.328 1.174 1.544 -0.5257 -0.6328 -0.2436 1085TIP3 H259830 7.185 1.142 1.504 -0.7079 0.3659 -0.4023 1086TIP3 OH259831 2.806 1.480 11.585 0.1320 -0.3414 0.0068 1086TIP3 H159832 2.765 1.518 11.663 -0.7827 0.4554 -0.8260 1086TIP3 H259833 2.875 1.423 11.619 -0.1985 0.0442 1.3881 1087TIP3 OH259834 5.511 11.592 11.907 0.4625 -0.4322 0.6319 1087TIP3 H159835 5.432 11.554 11.946 0.3474 1.3480 2.3123 1087TIP3 H259836 5.582 11.532 11.932 -0.0045 -0.6973 1.3414 1088TIP3 OH259837 8.250 2.713 3.060 0.1648 0.4785 -0.1372 1088TIP3 H159838 8.183 2.767 3.102 -0.2398 -1.0708 1.3238 1088TIP3 H259839 8.270 2.759 2.979 -1.0596 2.1419 0.4391 1089TIP3 OH259840 7.223 8.639 9.141 0.1766 -0.3310 -0.0920 1089TIP3 H159841 7.244 8.719 9.188 0.3973 -1.0289 1.0417 1089TIP3 H259842 7.186 8.581 9.208 -0.6919 -0.9077 -1.0455 1090TIP3 OH259843 9.951 4.735 11.501 0.2673 0.8850 0.1211 1090TIP3 H159844 10.034 4.720 11.455 1.3313 0.0724 2.1704 1090TIP3 H259845 9.969 4.808 11.561 -0.1277 -0.0209 1.3862 1091TIP3 OH259846 6.862 6.806 11.073 0.3516 0.7934 0.1395 1091TIP3 H159847 6.835 6.824 11.163 -0.6909 -0.4575 0.1091 1091TIP3 H259848 6.796 6.848 11.018 -0.0851 -0.0512 0.0066 1092TIP3 OH259849 4.575 0.506 0.513 0.0593 0.1386 -0.0120 1092TIP3 H159850 4.549 0.424 0.556 -1.3402 0.2875 -0.5079 1092TIP3 H259851 4.503 0.566 0.532 0.8370 1.1071 -0.0735 1093TIP3 OH259852 10.027 6.104 0.847 -0.3088 -0.2613 -0.6876 1093TIP3 H159853 10.054 6.079 0.936 0.6441 -1.2807 -1.2522 1093TIP3 H259854 9.948 6.052 0.830 -0.5035 -0.0517 -0.4454 1094TIP3 OH259855 0.421 0.137 10.930 0.0714 0.2665 0.0381 1094TIP3 H159856 0.366 0.119 10.854 -0.4619 -2.5188 0.9950 1094TIP3 H259857 0.497 0.080 10.919 0.5247 0.6425 1.0632 1095TIP3 OH259858 3.724 10.839 4.094 0.0810 0.1890 -0.0759 1095TIP3 H159859 3.777 10.804 4.165 1.3011 -0.1959 -1.1485 1095TIP3 H259860 3.782 10.839 4.018 -1.0026 1.1748 -0.9368 1096TIP3 OH259861 10.574 8.719 3.618 0.5660 0.2440 0.0193 1096TIP3 H159862 10.644 8.654 3.607 2.4487 1.6509 2.6944 1096TIP3 H259863 10.529 8.693 3.698 0.8486 1.7128 0.6972 1097TIP3 OH259864 3.688 0.609 11.279 0.2966 -0.0156 -0.0102 1097TIP3 H159865 3.689 0.524 11.323 -2.6135 -0.2461 -0.1382 1097TIP3 H259866 3.645 0.591 11.195 -0.7135 1.5914 0.1195 1098TIP3 OH259867 3.227 8.222 1.380 0.0972 -0.1882 -0.6116 1098TIP3 H159868 3.158 8.286 1.394 -0.7486 -0.7842 -1.8302 1098TIP3 H259869 3.213 8.156 1.448 0.9362 0.8407 0.6116 1099TIP3 OH259870 10.040 5.974 3.266 0.5703 0.1576 0.0036 1099TIP3 H159871 9.976 5.984 3.196 -0.8267 -2.6701 0.7218 1099TIP3 H259872 10.122 5.955 3.222 -0.1892 -1.1298 -0.9053 1100TIP3 OH259873 11.331 9.047 12.590 0.5274 0.7141 -0.0078 1100TIP3 H159874 11.337 9.133 12.549 0.0773 0.4774 -0.5915 1100TIP3 H259875 11.338 8.985 12.518 -3.7667 0.3020 -0.3602 1101TIP3 OH259876 5.809 1.616 11.037 -1.2005 -0.4289 -0.3202 1101TIP3 H159877 5.896 1.601 11.001 -0.3483 1.4241 0.8205 1101TIP3 H259878 5.781 1.530 11.069 0.4384 -0.9561 -0.2130 1102TIP3 OH259879 5.729 4.524 2.079 0.1305 0.5481 -0.3825 1102TIP3 H159880 5.720 4.478 1.996 -0.6796 -0.9137 0.4721 1102TIP3 H259881 5.824 4.529 2.094 0.2538 0.0647 -0.9811 1103TIP3 OH259882 11.507 5.664 2.312 -0.3859 -0.3559 0.1624 1103TIP3 H159883 11.536 5.577 2.339 1.1225 0.5219 1.5861 1103TIP3 H259884 11.476 5.705 2.392 -0.4831 0.6314 -0.3642 1104TIP3 OH259885 10.718 4.665 8.612 0.0922 -0.8199 0.0130 1104TIP3 H159886 10.737 4.752 8.577 -0.6752 0.8332 3.3035 1104TIP3 H259887 10.639 4.636 8.565 -1.0608 1.3873 0.4623 1105TIP3 OH259888 9.835 4.840 12.081 -1.0795 0.1569 0.4848 1105TIP3 H159889 9.814 4.795 11.999 -0.3425 -0.7449 0.7751 1105TIP3 H259890 9.772 4.912 12.085 0.1303 1.4453 -1.8216 1106TIP3 OH259891 9.900 2.583 11.507 0.3752 -0.3041 -0.1905 1106TIP3 H159892 9.893 2.677 11.521 -0.7415 -0.0700 -1.9345 1106TIP3 H259893 9.919 2.547 11.593 -1.2933 1.3148 0.9441 1107TIP3 OH259894 10.759 8.605 1.962 0.0169 -0.4057 0.4304 1107TIP3 H159895 10.754 8.666 2.036 -2.4118 0.3605 -0.2524 1107TIP3 H259896 10.728 8.522 1.998 -0.2644 -0.2734 0.4997 1108TIP3 OH259897 9.443 5.700 12.346 0.0865 0.3418 0.0122 1108TIP3 H159898 9.390 5.747 12.282 0.9793 1.7573 0.2673 1108TIP3 H259899 9.379 5.661 12.406 -0.7084 0.3687 -0.7991 1109TIP3 OH259900 6.071 3.904 11.743 0.0108 0.2491 0.0687 1109TIP3 H159901 5.993 3.896 11.796 0.1946 0.5035 0.3768 1109TIP3 H259902 6.058 3.984 11.692 -0.2434 -0.0859 -0.4076 1110TIP3 OH259903 3.838 2.293 11.977 0.5069 -0.1194 -0.0507 1110TIP3 H159904 3.882 2.377 11.963 2.0102 -1.1254 -1.5966 1110TIP3 H259905 3.870 2.264 12.063 -1.1783 1.4966 1.2329 1111TIP3 OH259906 5.594 6.308 1.023 0.5421 -0.0262 -0.1880 1111TIP3 H159907 5.647 6.335 0.949 1.0228 0.5674 0.3561 1111TIP3 H259908 5.504 6.307 0.990 0.9961 -2.7615 -1.6147 1112TIP3 OH259909 2.487 8.816 11.386 0.0612 -0.6018 -0.9559 1112TIP3 H159910 2.492 8.863 11.303 0.6530 -0.4267 -0.8296 1112TIP3 H259911 2.495 8.885 11.452 -0.1100 -0.7720 -0.7575 1113TIP3 OH259912 8.084 0.729 0.771 0.2588 -0.2924 -0.0665 1113TIP3 H159913 8.061 0.781 0.694 0.7603 1.0662 0.6615 1113TIP3 H259914 8.166 0.686 0.748 2.3611 2.9184 0.8816 1114TIP3 OH259915 8.668 5.278 10.061 -0.1441 0.0429 -0.1061 1114TIP3 H159916 8.637 5.343 10.123 2.6282 0.7554 0.6937 1114TIP3 H259917 8.696 5.204 10.116 3.3476 1.0983 -0.2037 1115TIP3 OH259918 8.975 10.698 9.524 0.5386 -0.0173 0.0659 1115TIP3 H159919 8.996 10.763 9.590 -0.8087 -0.5363 1.0529 1115TIP3 H259920 8.927 10.747 9.456 0.9932 0.3178 -0.0178 1116TIP3 OH259921 7.813 9.194 9.651 0.5551 0.0708 -0.4449 1116TIP3 H159922 7.891 9.213 9.598 -0.2827 -0.3898 -1.9037 1116TIP3 H259923 7.749 9.259 9.623 0.9039 1.6055 2.0228 1117TIP3 OH259924 7.795 11.555 3.187 0.1404 -0.0773 -0.4018 1117TIP3 H159925 7.749 11.521 3.110 -0.1448 0.6169 -0.5435 1117TIP3 H259926 7.725 11.581 3.247 0.3085 1.4839 -0.8327 1118TIP3 OH259927 11.100 3.155 4.001 -0.4795 0.4182 0.0785 1118TIP3 H159928 11.094 3.209 4.081 0.7515 0.8420 -0.0936 1118TIP3 H259929 11.026 3.184 3.947 0.8289 2.8679 -0.5355 1119TIP3 OH259930 7.321 7.249 0.700 -0.4857 0.1554 -0.1580 1119TIP3 H159931 7.231 7.270 0.672 -0.9773 0.2917 1.4175 1119TIP3 H259932 7.366 7.224 0.619 -1.5653 1.3960 -1.2037 1120TIP3 OH259933 4.399 7.644 8.945 -0.0217 -0.6013 -0.2645 1120TIP3 H159934 4.377 7.656 8.852 -1.9674 0.9553 0.3271 1120TIP3 H259935 4.452 7.720 8.967 1.1964 -1.4183 -0.2658 1121TIP3 OH259936 0.013 2.388 2.114 0.0687 0.4776 -0.6009 1121TIP3 H159937 0.039 2.335 2.189 1.6168 -0.2520 -1.5950 1121TIP3 H259938 0.072 2.464 2.117 -1.1000 1.4059 -0.0652 1122TIP3 OH259939 9.672 3.541 10.009 0.0114 -0.1284 0.4035 1122TIP3 H159940 9.713 3.539 9.923 -0.9220 0.7710 -0.0854 1122TIP3 H259941 9.742 3.567 10.069 0.3078 0.7455 -0.3122 1123TIP3 OH259942 7.919 11.843 10.534 0.1166 0.3631 -0.1194 1123TIP3 H159943 7.930 11.924 10.484 -1.1109 0.5727 -0.1034 1123TIP3 H259944 7.926 11.870 10.625 2.4015 -0.0270 -0.1209 1124TIP3 OH259945 11.358 0.729 4.529 0.4878 -0.3296 -0.3605 1124TIP3 H159946 11.437 0.753 4.481 0.6345 1.2547 0.6018 1124TIP3 H259947 11.286 0.763 4.477 0.5599 -0.0737 -0.2961 1125TIP3 OH259948 6.839 10.637 1.844 -0.4653 1.1195 0.0636 1125TIP3 H159949 6.806 10.722 1.874 -0.4729 1.1651 -0.0718 1125TIP3 H259950 6.817 10.576 1.915 0.9654 1.5203 0.9060 1126TIP3 OH259951 0.431 0.133 0.877 -0.6057 0.3992 -0.9016 1126TIP3 H159952 0.352 0.170 0.917 0.2532 1.1617 0.1230 1126TIP3 H259953 0.497 0.202 0.886 0.0711 -0.0705 -2.1256 1127TIP3 OH259954 4.184 3.557 12.403 0.3825 -0.5725 -0.2003 1127TIP3 H159955 4.175 3.638 12.353 1.6434 -0.0844 0.3076 1127TIP3 H259956 4.279 3.545 12.411 0.2042 -1.8765 0.0964 1128TIP3 OH259957 6.513 1.952 11.454 -0.2085 -0.3118 -0.2530 1128TIP3 H159958 6.547 1.905 11.530 0.4632 -2.0507 -1.5690 1128TIP3 H259959 6.462 1.887 11.406 0.4068 0.4112 -1.9358 1129TIP3 OH259960 1.799 11.162 10.262 -0.3645 -0.0862 -0.3274 1129TIP3 H159961 1.798 11.136 10.170 3.0832 2.2336 -1.1901 1129TIP3 H259962 1.785 11.256 10.261 -1.6453 -0.1747 1.7341 1130TIP3 OH259963 6.104 6.002 12.178 0.3823 -0.5975 -0.6425 1130TIP3 H159964 6.127 6.084 12.221 -2.3081 -0.3520 0.5535 1130TIP3 H259965 6.105 5.937 12.248 -0.6117 -0.9003 -0.8887 1131TIP3 OH259966 6.853 3.888 3.446 0.1255 -0.2343 0.7570 1131TIP3 H159967 6.810 3.921 3.525 -1.7827 -1.7007 0.4270 1131TIP3 H259968 6.895 3.806 3.475 0.4569 -0.1519 0.5084 1132TIP3 OH259969 1.744 10.062 11.878 -0.1540 0.0515 -0.4842 1132TIP3 H159970 1.678 10.119 11.839 -0.1054 1.4338 1.3197 1132TIP3 H259971 1.827 10.106 11.859 0.0484 -0.4133 -0.6764 1133TIP3 OH259972 8.179 1.012 4.480 0.1075 -0.6675 0.2407 1133TIP3 H159973 8.189 0.979 4.569 -0.0676 0.8854 0.8653 1133TIP3 H259974 8.087 1.038 4.474 -0.3618 -2.4707 -1.0376 1134TIP3 OH259975 8.541 11.692 3.623 -0.1814 -0.0955 0.3541 1134TIP3 H159976 8.488 11.643 3.560 -1.8417 0.2533 1.4191 1134TIP3 H259977 8.589 11.755 3.569 1.1105 -2.0337 -0.9052 1135TIP3 OH259978 8.122 7.253 9.052 0.0309 0.2059 -0.9858 1135TIP3 H159979 8.046 7.286 9.100 -0.0814 -3.3704 1.7596 1135TIP3 H259980 8.196 7.302 9.088 -0.5583 0.9327 -0.7321 1136TIP3 OH259981 10.632 6.812 5.302 0.0965 -0.0394 0.2107 1136TIP3 H159982 10.663 6.763 5.378 -2.6314 -1.2890 0.6280 1136TIP3 H259983 10.712 6.840 5.257 1.7853 0.2351 3.1664 1137TIP3 OH259984 5.004 5.162 10.306 0.1990 0.3855 0.1130 1137TIP3 H159985 4.940 5.230 10.326 -0.1843 0.0574 0.0088 1137TIP3 H259986 4.995 5.099 10.377 0.7116 0.5483 0.3310 1138TIP3 OH259987 9.893 9.792 0.639 0.0779 -0.0314 -0.3788 1138TIP3 H159988 9.866 9.882 0.622 1.7631 0.5918 0.0594 1138TIP3 H259989 9.811 9.743 0.645 -0.9083 1.6344 0.3529 1139TIP3 OH259990 2.682 2.345 0.849 0.2432 -0.5098 0.3076 1139TIP3 H159991 2.687 2.391 0.932 0.1056 0.0210 0.0310 1139TIP3 H259992 2.721 2.406 0.786 -1.1694 -0.1793 -0.2981 1140TIP3 OH259993 1.274 8.444 0.778 -1.0393 -0.2088 -0.2726 1140TIP3 H159994 1.242 8.469 0.691 0.3222 0.8846 -0.5006 1140TIP3 H259995 1.367 8.466 0.777 -1.1291 0.5133 1.6970 1141TIP3 OH259996 2.807 7.645 3.875 -0.9733 0.2892 0.2026 1141TIP3 H159997 2.813 7.740 3.885 -0.3989 0.0169 3.6190 1141TIP3 H259998 2.741 7.619 3.940 1.5015 -1.9112 2.0308 1142TIP3 OH259999 10.777 4.156 11.357 0.2598 0.1639 0.3480 1142TIP3 H160000 10.845 4.093 11.383 -0.5653 -1.5844 -1.4303 1142TIP3 H260001 10.821 4.241 11.357 1.5493 -0.4483 2.3881 1143TIP3 OH260002 4.816 10.222 8.203 0.4021 0.4671 0.1753 1143TIP3 H160003 4.907 10.247 8.190 0.7261 -0.0559 1.3056 1143TIP3 H260004 4.815 10.179 8.289 -1.1220 1.6399 0.8031 1144TIP3 OH260005 2.416 9.549 0.114 0.3408 -0.3067 -0.0872 1144TIP3 H160006 2.331 9.593 0.123 -0.5294 -1.8350 -0.5495 1144TIP3 H260007 2.468 9.609 0.059 -1.3073 -0.4839 -1.9470 1145TIP3 OH260008 5.699 0.277 10.965 -0.0090 -0.2346 0.5367 1145TIP3 H160009 5.614 0.240 10.944 -0.1954 0.2258 0.4721 1145TIP3 H260010 5.738 0.298 10.879 0.5600 -1.3008 0.5198 1146TIP3 OH260011 4.730 2.536 10.978 -0.0337 0.1388 -0.4579 1146TIP3 H160012 4.676 2.581 11.042 1.3534 1.9416 -0.4786 1146TIP3 H260013 4.688 2.451 10.966 -2.5681 1.2792 -0.1469 1147TIP3 OH260014 7.577 9.326 2.826 -0.4828 0.2210 0.6479 1147TIP3 H160015 7.522 9.401 2.803 0.5735 1.1871 1.1759 1147TIP3 H260016 7.570 9.319 2.921 -1.9557 -1.4866 0.4787 1148TIP3 OH260017 3.777 10.558 10.083 0.1093 0.0565 0.4124 1148TIP3 H160018 3.802 10.651 10.079 -0.9764 0.4221 1.6227 1148TIP3 H260019 3.705 10.550 10.020 -1.4445 0.6196 2.0465 1149TIP3 OH260020 8.948 9.256 4.681 -0.5914 0.1731 -0.2294 1149TIP3 H160021 8.989 9.333 4.720 -1.8463 0.1443 1.1951 1149TIP3 H260022 9.012 9.227 4.615 0.2231 1.9806 -0.3027 1150TIP3 OH260023 10.918 6.872 1.407 0.5795 0.7325 0.3636 1150TIP3 H160024 10.947 6.950 1.359 0.7287 0.4881 0.0557 1150TIP3 H260025 10.828 6.857 1.376 0.2163 1.3126 1.0957 1151TIP3 OH260026 4.624 5.106 11.719 0.5447 0.3878 0.1712 1151TIP3 H160027 4.655 5.189 11.682 0.2200 1.0619 1.3386 1151TIP3 H260028 4.529 5.109 11.710 0.3949 0.8813 1.6172 1152TIP3 OH260029 4.074 7.734 3.386 -0.4342 0.5796 0.1592 1152TIP3 H160030 4.025 7.662 3.426 1.3306 -1.3237 -0.9299 1152TIP3 H260031 4.018 7.811 3.400 -2.8860 -1.1343 0.5041 1153TIP3 OH260032 9.330 1.592 1.116 0.3938 -0.5839 0.3211 1153TIP3 H160033 9.280 1.647 1.055 -0.5258 0.0260 1.5671 1153TIP3 H260034 9.315 1.503 1.086 -1.8134 -0.4592 0.8364 1154TIP3 OH260035 7.619 1.802 12.079 0.6773 0.4014 -0.5816 1154TIP3 H160036 7.713 1.803 12.060 0.9923 -1.1339 0.6543 1154TIP3 H260037 7.592 1.711 12.062 0.1979 -0.0855 2.3105 1155TIP3 OH260038 0.421 6.786 3.075 0.3083 -0.7054 0.0151 1155TIP3 H160039 0.346 6.814 3.023 0.4555 1.1386 0.6997 1155TIP3 H260040 0.465 6.868 3.098 0.0683 -1.3650 3.2694 1156TIP3 OH260041 0.282 1.522 8.973 0.3668 0.5715 0.3555 1156TIP3 H160042 0.338 1.485 9.041 2.4704 0.8250 -1.1453 1156TIP3 H260043 0.293 1.617 8.982 1.3857 0.5943 -0.8495 1157TIP3 OH260044 6.414 8.703 1.030 -0.3408 -0.2501 -0.6479 1157TIP3 H160045 6.480 8.702 0.961 0.9188 1.7790 0.4235 1157TIP3 H260046 6.393 8.610 1.044 -1.2836 -0.7169 -4.2345 1158TIP3 OH260047 6.899 8.858 12.418 -0.5519 0.0922 -0.2587 1158TIP3 H160048 6.967 8.835 12.481 0.9541 1.8978 -1.1371 1158TIP3 H260049 6.873 8.947 12.442 -1.4157 0.0538 -0.9861 1159TIP3 OH260050 6.655 2.470 10.018 -0.3434 0.2601 0.4758 1159TIP3 H160051 6.683 2.548 9.969 1.7225 -0.4993 0.3482 1159TIP3 H260052 6.696 2.479 10.104 -0.0465 -0.6959 0.4464 1160TIP3 OH260053 4.128 11.706 12.661 0.0369 0.1807 -0.6547 1160TIP3 H160054 4.040 11.736 12.680 0.3943 0.5240 0.5841 1160TIP3 H260055 4.116 11.628 12.606 -1.1068 -0.6819 0.7548 1161TIP3 OH260056 11.025 3.653 11.534 0.2199 -0.0170 -0.0819 1161TIP3 H160057 11.077 3.683 11.608 0.2979 0.5106 -0.3474 1161TIP3 H260058 10.968 3.585 11.570 1.3701 -0.8867 0.1202 1162TIP3 OH260059 6.741 10.882 12.323 -0.1815 -0.3366 -0.0638 1162TIP3 H160060 6.700 10.938 12.390 2.0696 0.3638 0.8367 1162TIP3 H260061 6.732 10.793 12.357 0.6210 -0.0189 1.0375 1163TIP3 OH260062 6.963 7.431 2.025 0.0618 0.3469 0.7477 1163TIP3 H160063 6.942 7.510 1.976 0.9178 1.1529 1.6214 1163TIP3 H260064 7.045 7.400 1.986 -0.0870 0.0897 0.6382 1164TIP3 OH260065 2.200 8.702 3.792 0.0856 0.0668 -0.0826 1164TIP3 H160066 2.212 8.641 3.864 1.2605 1.4749 0.9754 1164TIP3 H260067 2.287 8.737 3.775 -0.4564 1.0293 -1.0460 1165TIP3 OH260068 11.234 8.032 9.821 -0.4065 0.2001 0.1489 1165TIP3 H160069 11.168 8.008 9.886 0.4596 -0.6666 0.7354 1165TIP3 H260070 11.312 8.054 9.872 -0.4101 1.8901 -0.4985 1166TIP3 OH260071 5.318 8.771 12.433 0.5999 0.7611 0.6854 1166TIP3 H160072 5.361 8.686 12.429 -2.0197 -0.6395 -0.3559 1166TIP3 H260073 5.385 8.833 12.405 1.5061 -1.4940 -2.9071 1167TIP3 OH260074 5.479 1.336 12.664 -0.1681 -0.9112 -0.4128 1167TIP3 H160075 5.569 1.314 12.640 0.0570 -0.7574 0.2804 1167TIP3 H260076 5.454 1.405 12.602 -0.0205 -1.3732 -0.9927 1168TIP3 OH260077 0.261 2.194 9.172 -0.6164 -0.0519 -0.0512 1168TIP3 H160078 0.256 2.271 9.116 -3.4691 -0.6331 -0.7933 1168TIP3 H260079 0.286 2.228 9.258 -1.4500 1.6533 -0.4416 1169TIP3 OH260080 8.337 3.903 0.123 0.1251 0.3713 -0.4571 1169TIP3 H160081 8.331 3.981 0.069 2.5900 -0.0578 -1.4855 1169TIP3 H260082 8.337 3.935 0.213 -0.5917 1.3965 -0.8151 1170TIP3 OH260083 0.613 7.468 2.659 0.1193 -0.4675 0.2051 1170TIP3 H160084 0.709 7.465 2.661 0.1286 -0.0319 2.0652 1170TIP3 H260085 0.586 7.429 2.741 -1.3025 -0.3479 -0.1836 1171TIP3 OH260086 0.815 0.396 10.739 0.1402 -0.3796 0.2716 1171TIP3 H160087 0.836 0.357 10.654 0.5997 1.2060 -0.3714 1171TIP3 H260088 0.720 0.390 10.746 -0.0460 0.7502 -1.0141 1172TIP3 OH260089 1.334 5.435 7.801 0.1801 -0.5263 -0.1214 1172TIP3 H160090 1.258 5.430 7.742 0.2193 -1.4068 -0.1076 1172TIP3 H260091 1.373 5.348 7.797 0.9997 -0.1775 0.1362 1173TIP3 OH260092 4.113 8.984 11.876 0.2281 -0.2667 -0.4723 1173TIP3 H160093 4.023 8.958 11.856 0.3815 -1.4230 0.2237 1173TIP3 H260094 4.155 8.903 11.907 1.2257 0.4601 0.1431 1174TIP3 OH260095 10.008 10.808 10.882 0.2715 -0.0577 -0.0016 1174TIP3 H160096 10.027 10.890 10.836 -1.2234 -0.2404 -1.0356 1174TIP3 H260097 9.952 10.834 10.955 2.4875 0.2059 1.6902 1175TIP3 OH260098 9.036 7.108 11.263 0.2570 -0.1527 0.4256 1175TIP3 H160099 8.961 7.106 11.323 -1.0180 -1.9549 -1.1007 1175TIP3 H260100 9.031 7.195 11.222 -2.7672 -1.0948 -1.5814 1176TIP3 OH260101 3.818 1.608 2.459 -0.6921 0.0843 0.5720 1176TIP3 H160102 3.742 1.592 2.516 -0.9686 0.3550 0.2779 1176TIP3 H260103 3.845 1.697 2.480 -1.4839 0.6008 -0.5152 1177TIP3 OH260104 2.018 10.176 12.155 0.6499 0.4967 0.0914 1177TIP3 H160105 1.973 10.146 12.234 1.3724 2.0766 1.1514 1177TIP3 H260106 2.110 10.152 12.170 0.6268 -0.2681 -0.8431 1178TIP3 OH260107 0.331 2.972 1.654 0.1508 -0.0794 0.4641 1178TIP3 H160108 0.303 2.881 1.670 0.4217 -0.3941 -0.7525 1178TIP3 H260109 0.353 3.006 1.741 0.3347 -1.2725 0.9033 1179TIP3 OH260110 6.160 3.291 3.623 0.4868 0.5443 -0.3935 1179TIP3 H160111 6.117 3.261 3.543 1.9760 1.2422 -1.5250 1179TIP3 H260112 6.215 3.365 3.594 0.0453 1.6964 1.5330 1180TIP3 OH260113 4.785 10.059 1.641 -0.4978 -0.2854 0.6254 1180TIP3 H160114 4.713 10.063 1.578 1.3294 -0.1380 -1.5779 1180TIP3 H260115 4.827 10.144 1.635 2.8158 -1.8590 -1.9968 1181TIP3 OH260116 1.581 8.294 10.843 -0.9017 0.4080 -0.0105 1181TIP3 H160117 1.576 8.372 10.899 -3.3613 0.7234 -0.5533 1181TIP3 H260118 1.518 8.310 10.773 1.3854 -0.3907 -2.4227 1182TIP3 OH260119 10.753 9.330 3.791 0.3255 0.1823 0.4695 1182TIP3 H160120 10.712 9.243 3.796 1.1950 -0.3011 -0.3596 1182TIP3 H260121 10.683 9.391 3.811 -0.4762 -0.6900 0.3847 1183TIP3 OH260122 8.842 1.260 0.393 0.3671 -0.1083 0.5083 1183TIP3 H160123 8.856 1.352 0.413 0.7624 -0.1970 0.6477 1183TIP3 H260124 8.912 1.238 0.331 2.0888 -1.0535 2.6655 1184TIP3 OH260125 9.522 9.013 0.261 0.6261 0.5265 0.2944 1184TIP3 H160126 9.487 8.948 0.321 -1.4604 1.4728 0.1687 1184TIP3 H260127 9.586 9.062 0.313 1.7448 -1.1354 0.5650 1185TIP3 OH260128 8.610 10.185 3.358 0.0206 0.4814 0.1668 1185TIP3 H160129 8.519 10.216 3.352 -0.9444 -1.8184 1.6498 1185TIP3 H260130 8.638 10.214 3.445 -0.0515 -0.6226 0.5658 1186TIP3 OH260131 10.466 4.524 10.235 0.0827 0.4298 -0.1381 1186TIP3 H160132 10.475 4.572 10.318 3.0980 3.2363 -1.8441 1186TIP3 H260133 10.372 4.510 10.226 -0.4743 1.3335 3.0304 1187TIP3 OH260134 0.997 0.590 10.843 -0.5120 0.2053 -0.2968 1187TIP3 H160135 0.950 0.589 10.926 0.3292 -2.1533 0.2454 1187TIP3 H260136 0.943 0.536 10.785 0.4358 -0.7860 -0.2911 1188TIP3 OH260137 4.244 10.321 11.029 0.4470 0.0337 0.2238 1188TIP3 H160138 4.220 10.329 11.122 0.1888 1.5805 0.0410 1188TIP3 H260139 4.339 10.338 11.028 0.2008 1.4830 0.0466 1189TIP3 OH260140 8.789 10.631 0.251 0.2913 0.0431 0.5819 1189TIP3 H160141 8.748 10.711 0.283 1.2880 1.2894 -1.0824 1189TIP3 H260142 8.735 10.604 0.176 1.2391 0.4772 -0.2790 1190TIP3 OH260143 10.544 4.780 4.675 0.6917 -0.4330 0.1843 1190TIP3 H160144 10.579 4.706 4.725 2.7043 -0.5320 -1.2396 1190TIP3 H260145 10.487 4.740 4.609 2.0177 -0.7899 -0.7836 1191TIP3 OH260146 0.524 3.359 9.451 0.3947 0.2266 0.6514 1191TIP3 H160147 0.565 3.426 9.506 -1.0776 3.4418 -1.8053 1191TIP3 H260148 0.430 3.370 9.465 0.0433 0.1539 -1.3473 1192TIP3 OH260149 5.844 3.569 2.563 0.2351 0.2583 0.4443 1192TIP3 H160150 5.877 3.632 2.499 1.4644 0.0523 0.8576 1192TIP3 H260151 5.919 3.515 2.585 -0.7491 -1.2355 0.2650 1193TIP3 OH260152 2.666 3.617 11.576 -0.1542 -0.0789 0.1256 1193TIP3 H160153 2.572 3.599 11.572 0.1670 -1.8838 -0.3898 1193TIP3 H260154 2.672 3.710 11.597 -2.0576 -0.2985 2.0200 1194TIP3 OH260155 1.138 2.788 2.026 0.2221 0.6051 0.1299 1194TIP3 H160156 1.091 2.853 1.974 -0.3402 -1.3937 -2.0147 1194TIP3 H260157 1.070 2.731 2.061 0.6374 1.5665 2.7330 1195TIP3 OH260158 4.203 6.902 2.147 0.1517 -0.1152 -0.4008 1195TIP3 H160159 4.194 6.942 2.061 -1.0187 -1.0162 -0.7283 1195TIP3 H260160 4.168 6.813 2.136 -0.3466 -0.1292 1.0833 1196TIP3 OH260161 8.749 2.129 1.247 -0.6682 -0.0077 -0.3228 1196TIP3 H160162 8.770 2.096 1.334 -0.8595 -1.0756 -0.6715 1196TIP3 H260163 8.695 2.061 1.208 -1.3334 0.8674 -0.9502 1197TIP3 OH260164 7.539 10.376 8.913 0.1338 0.7577 -0.3170 1197TIP3 H160165 7.503 10.464 8.902 -0.4627 0.8777 2.1011 1197TIP3 H260166 7.503 10.345 8.996 2.2804 -0.7841 0.1402 1198TIP3 OH260167 5.273 11.213 9.292 -0.1970 0.2985 -0.3862 1198TIP3 H160168 5.303 11.162 9.217 -0.4147 -0.6078 0.1257 1198TIP3 H260169 5.185 11.243 9.267 -0.7123 -0.8920 -0.1035 1199TIP3 OH260170 6.910 10.566 11.924 -0.3752 -0.1026 -0.4562 1199TIP3 H160171 6.879 10.644 11.878 -0.4546 0.9545 1.2846 1199TIP3 H260172 6.831 10.522 11.955 -0.4853 2.4542 3.7565 1200TIP3 OH260173 10.670 1.549 3.641 -0.5953 -0.1235 0.1894 1200TIP3 H160174 10.695 1.502 3.721 -2.0733 -1.6904 -0.2255 1200TIP3 H260175 10.637 1.633 3.672 0.8552 0.1742 1.0449 1201TIP3 OH260176 6.225 2.838 0.745 -0.4996 -0.4982 -0.2300 1201TIP3 H160177 6.290 2.860 0.812 0.6556 -0.9318 -1.1826 1201TIP3 H260178 6.160 2.786 0.792 1.3201 -2.5170 0.1788 1202TIP3 OH260179 2.517 9.503 1.862 0.2786 -0.1586 -0.5624 1202TIP3 H160180 2.450 9.560 1.899 1.8384 0.1543 2.0119 1202TIP3 H260181 2.579 9.563 1.821 0.4510 -0.2517 -0.4334 1203TIP3 OH260182 7.102 0.923 4.557 0.2318 -0.8193 0.1538 1203TIP3 H160183 7.036 0.921 4.626 0.4136 -2.7434 0.3250 1203TIP3 H260184 7.167 0.858 4.583 -0.1838 -2.3530 -2.2263 1204TIP3 OH260185 7.565 6.269 11.755 -0.4969 0.2398 0.1243 1204TIP3 H160186 7.656 6.255 11.728 0.5940 1.0549 3.0182 1204TIP3 H260187 7.570 6.336 11.823 -3.2122 -0.1385 0.8135 1205TIP3 OH260188 5.283 4.975 8.902 -0.0463 -0.1568 -0.2893 1205TIP3 H160189 5.194 5.003 8.923 -0.2285 -1.0216 0.1378 1205TIP3 H260190 5.338 5.051 8.924 -0.4319 -0.4070 1.6729 1206TIP3 OH260191 2.947 7.181 11.606 0.6347 -0.5471 -0.3003 1206TIP3 H160192 2.929 7.088 11.613 -0.9574 -0.2210 0.3468 1206TIP3 H260193 3.041 7.189 11.624 1.3854 -2.2563 -2.8613 1207TIP3 OH260194 2.998 3.198 2.814 -0.1955 -0.0183 0.4795 1207TIP3 H160195 3.075 3.254 2.825 0.5766 -1.2128 1.4554 1207TIP3 H260196 2.924 3.258 2.812 0.7337 1.1404 -0.1396 1208TIP3 OH260197 4.486 1.861 3.740 0.1444 -0.0821 -0.4396 1208TIP3 H160198 4.420 1.833 3.677 -0.4461 4.2291 -2.1352 1208TIP3 H260199 4.570 1.847 3.695 -0.1628 1.1458 -1.4675 1209TIP3 OH260200 7.467 10.435 2.358 -0.4781 0.2463 -1.2807 1209TIP3 H160201 7.534 10.421 2.292 2.8982 -0.6209 1.9537 1209TIP3 H260202 7.458 10.531 2.363 0.8037 0.4119 -1.6245 1210TIP3 OH260203 5.622 3.952 10.998 0.1058 0.4252 -0.2520 1210TIP3 H160204 5.601 3.869 10.956 -2.6217 0.6053 0.5874 1210TIP3 H260205 5.718 3.952 11.005 0.3656 -1.3974 -2.6780 1211TIP3 OH260206 4.491 6.242 1.801 0.1193 0.1871 -0.2385 1211TIP3 H160207 4.443 6.250 1.884 1.5400 -1.6053 0.8186 1211TIP3 H260208 4.433 6.282 1.736 -2.4524 -1.1302 1.1057 1212TIP3 OH260209 1.490 4.066 10.336 -0.3044 0.0720 -0.0947 1212TIP3 H160210 1.449 4.115 10.407 -1.1345 -2.4030 1.2431 1212TIP3 H260211 1.564 4.021 10.377 -0.5259 -1.0495 -0.8684 1213TIP3 OH260212 5.130 8.484 10.714 -0.3858 -0.2874 -0.1747 1213TIP3 H160213 5.173 8.498 10.630 -0.4663 -0.0911 -0.1834 1213TIP3 H260214 5.075 8.406 10.701 1.0276 -1.3897 0.2403 1214TIP3 OH260215 10.296 3.321 2.719 -0.4879 -0.0267 -0.7013 1214TIP3 H160216 10.203 3.323 2.699 -0.6189 1.5215 -0.0597 1214TIP3 H260217 10.335 3.276 2.644 -1.7603 -0.8850 -0.8761 1215TIP3 OH260218 0.930 6.345 9.277 -0.0877 -0.1059 0.1867 1215TIP3 H160219 0.847 6.312 9.310 0.5634 -1.4007 0.5892 1215TIP3 H260220 0.970 6.389 9.351 0.5494 -1.3998 0.6302 1216TIP3 OH260221 6.685 5.384 10.293 -0.1718 -0.3793 0.5684 1216TIP3 H160222 6.717 5.431 10.370 -2.8585 0.7843 1.0991 1216TIP3 H260223 6.634 5.450 10.245 1.2014 -1.1340 -2.1485 1217TIP3 OH260224 0.660 8.941 0.887 -0.0361 0.2438 0.1283 1217TIP3 H160225 0.654 8.993 0.967 -1.1622 -0.1425 0.3154 1217TIP3 H260226 0.599 8.868 0.901 0.4331 -0.3294 -0.7105 1218TIP3 OH260227 11.254 10.581 12.119 0.3676 -0.1772 0.0858 1218TIP3 H160228 11.277 10.502 12.070 0.0815 0.6148 -1.3857 1218TIP3 H260229 11.160 10.592 12.103 0.5488 0.8399 -0.3071 1219TIP3 OH260230 2.776 1.291 9.945 -0.2246 0.1190 -0.3311 1219TIP3 H160231 2.787 1.308 9.852 2.2684 2.5693 0.3063 1219TIP3 H260232 2.807 1.201 9.957 -1.5548 -0.6087 -1.9253 1220TIP3 OH260233 11.662 6.866 0.668 -0.0261 0.3077 0.6456 1220TIP3 H160234 11.610 6.933 0.713 0.8269 1.1667 0.3813 1220TIP3 H260235 11.712 6.823 0.738 -0.1349 0.3484 0.7473 1221TIP3 OH260236 0.258 10.025 10.098 -0.5270 -0.6394 -0.1444 1221TIP3 H160237 0.279 10.008 10.190 1.4557 -0.8701 -0.5878 1221TIP3 H260238 0.238 10.119 10.095 -2.1841 -0.9208 0.7429 1222TIP3 OH260239 0.396 5.391 10.483 -0.2398 0.0263 0.0183 1222TIP3 H160240 0.415 5.436 10.401 -2.3124 0.5208 -0.2421 1222TIP3 H260241 0.370 5.302 10.456 1.1936 -0.5188 0.3344 1223TIP3 OH260242 0.414 9.772 1.891 0.2663 -0.4662 -0.4370 1223TIP3 H160243 0.505 9.772 1.919 0.1767 2.2194 0.1417 1223TIP3 H260244 0.395 9.864 1.872 -2.8544 -0.5836 1.4015 1224TIP3 OH260245 1.372 9.800 0.111 -0.4648 -0.1164 0.5282 1224TIP3 H160246 1.464 9.780 0.092 0.0627 1.7521 0.9016 1224TIP3 H260247 1.376 9.868 0.178 -2.1724 -1.0987 1.6882 1225TIP3 OH260248 10.093 1.263 5.011 -0.2822 0.1197 0.2157 1225TIP3 H160249 10.085 1.328 5.081 2.0187 -1.9580 2.6202 1225TIP3 H260250 10.003 1.233 4.997 -0.9602 1.4348 1.4492 1226TIP3 OH260251 2.025 11.591 10.948 0.4786 0.9874 -0.0156 1226TIP3 H160252 2.056 11.638 10.870 0.1476 0.6569 -0.3566 1226TIP3 H260253 1.941 11.632 10.969 0.0880 0.4291 -0.4406 1227TIP3 OH260254 2.143 9.437 2.752 0.0136 -0.0741 0.1726 1227TIP3 H160255 2.166 9.382 2.678 -0.5193 0.4098 -0.3610 1227TIP3 H260256 2.177 9.391 2.828 -0.9769 -1.4670 -0.1973 1228TIP3 OH260257 4.234 1.024 2.209 0.4349 -0.3632 -0.4520 1228TIP3 H160258 4.147 0.982 2.209 0.1873 0.1183 0.6854 1228TIP3 H260259 4.220 1.109 2.168 -0.0863 0.5376 1.4666 1229TIP3 OH260260 0.145 11.473 2.095 0.2767 -0.2837 -0.3107 1229TIP3 H160261 0.225 11.468 2.043 -0.4856 -0.6123 -1.4758 1229TIP3 H260262 0.078 11.430 2.042 -0.5801 -0.4579 0.8551 1230TIP3 OH260263 5.424 9.602 9.738 0.0882 0.2219 -0.3100 1230TIP3 H160264 5.471 9.572 9.815 1.3049 1.4713 -0.5400 1230TIP3 H260265 5.490 9.609 9.669 -0.8912 -0.4479 -1.3808 1231TIP3 OH260266 3.218 6.830 2.808 -0.1647 -0.0993 0.2027 1231TIP3 H160267 3.155 6.834 2.736 0.7048 -0.2765 -0.5990 1231TIP3 H260268 3.268 6.912 2.800 0.6674 -0.6251 -0.1034 1232TIP3 OH260269 6.748 3.343 0.646 0.7333 0.1530 0.0159 1232TIP3 H160270 6.816 3.284 0.677 2.2345 0.6122 -2.1779 1232TIP3 H260271 6.677 3.286 0.617 1.0010 -0.4193 0.4751 1233TIP3 OH260272 5.470 1.257 9.962 -0.1444 -0.1275 -0.1810 1233TIP3 H160273 5.485 1.163 9.950 -0.5886 -0.0114 -1.8971 1233TIP3 H260274 5.375 1.266 9.961 -0.1038 0.3223 0.1285 1234TIP3 OH260275 5.563 8.480 9.622 -0.4999 -0.2578 -0.1251 1234TIP3 H160276 5.624 8.410 9.600 2.8505 2.6511 -1.0290 1234TIP3 H260277 5.575 8.494 9.716 -0.8012 -0.5461 -0.0417 1235TIP3 OH260278 5.700 1.178 12.138 0.1688 -0.1357 0.4819 1235TIP3 H160279 5.780 1.224 12.165 0.2314 -0.9568 1.7758 1235TIP3 H260280 5.630 1.224 12.185 -0.5437 2.2742 -2.6167 1236TIP3 OH260281 0.600 11.711 3.909 0.0667 0.3728 -0.3620 1236TIP3 H160282 0.547 11.634 3.928 -0.9452 0.7507 -1.5183 1236TIP3 H260283 0.673 11.705 3.970 0.8146 -2.2792 -1.3536 1237TIP3 OH260284 6.795 7.742 1.248 -0.2118 -0.5055 -0.1355 1237TIP3 H160285 6.870 7.693 1.214 0.5991 0.0333 0.8389 1237TIP3 H260286 6.827 7.783 1.328 -0.2948 2.9447 -1.6757 1238TIP3 OH260287 2.874 8.913 10.374 0.8050 -0.2745 0.5805 1238TIP3 H160288 2.862 8.818 10.376 1.0847 -0.2970 1.5947 1238TIP3 H260289 2.854 8.942 10.463 1.9367 0.4692 0.6134 1239TIP3 OH260290 3.732 9.289 11.307 0.5976 -0.5315 0.0600 1239TIP3 H160291 3.825 9.270 11.298 1.4593 3.4431 -1.4503 1239TIP3 H260292 3.725 9.340 11.388 0.0160 0.4461 -0.5850 1240TIP3 OH260293 6.245 7.504 -0.026 -0.2061 0.0745 0.0558 1240TIP3 H160294 6.188 7.438 0.013 -1.8463 0.6419 -1.2649 1240TIP3 H260295 6.256 7.570 0.043 1.0690 -1.2976 1.2177 1241TIP3 OH260296 7.185 3.465 9.712 -0.1375 -0.1623 0.4372 1241TIP3 H160297 7.175 3.371 9.698 -1.1288 -0.1610 1.0535 1241TIP3 H260298 7.097 3.496 9.734 0.5596 0.5007 2.5817 1242TIP3 OH260299 6.283 9.146 9.787 -0.3218 0.0713 -0.4020 1242TIP3 H160300 6.241 9.065 9.817 0.2740 0.3653 1.3493 1242TIP3 H260301 6.375 9.122 9.776 -0.2998 0.3056 -0.7421 1243TIP3 OH260302 8.177 11.462 1.320 0.1499 -0.4492 -0.6548 1243TIP3 H160303 8.191 11.557 1.322 -1.4740 -0.1611 2.1545 1243TIP3 H260304 8.101 11.450 1.264 -0.7237 0.1403 0.3667 1244TIP3 OH260305 0.329 10.689 3.704 0.1541 -0.0671 -0.2074 1244TIP3 H160306 0.380 10.617 3.666 -1.2343 -0.3573 -1.6486 1244TIP3 H260307 0.264 10.645 3.760 -0.4483 0.0709 -0.7860 1245TIP3 OH260308 11.534 6.691 0.906 0.1210 0.5682 0.9820 1245TIP3 H160309 11.450 6.664 0.945 0.1781 1.0379 1.4335 1245TIP3 H260310 11.523 6.784 0.889 -0.0195 0.3160 -0.4410 1246TIP3 OH260311 1.215 4.319 4.318 -0.5897 -0.1420 -0.0873 1246TIP3 H160312 1.242 4.263 4.245 -2.0839 0.3372 -1.0383 1246TIP3 H260313 1.144 4.271 4.360 -0.0810 -0.1755 0.7575 1247TIP3 OH260314 2.695 7.041 9.388 0.2394 -0.1015 1.0500 1247TIP3 H160315 2.698 6.945 9.389 0.1463 -0.1000 1.6171 1247TIP3 H260316 2.618 7.063 9.440 1.5502 0.3345 2.8974 1248TIP3 OH260317 0.807 6.587 9.188 0.2939 0.0953 -0.6103 1248TIP3 H160318 0.721 6.599 9.148 -0.2927 1.6874 1.0096 1248TIP3 H260319 0.802 6.501 9.230 -0.8151 0.5091 0.1455 1249TIP3 OH260320 10.171 3.094 10.084 0.1433 -0.3990 -0.0509 1249TIP3 H160321 10.120 3.062 10.158 -0.4089 0.2129 -0.1543 1249TIP3 H260322 10.259 3.109 10.119 0.4281 -2.0146 -0.0100 1250TIP3 OH260323 9.697 11.852 8.815 0.0892 0.1693 -0.1732 1250TIP3 H160324 9.641 11.819 8.885 0.2910 2.6308 1.2614 1250TIP3 H260325 9.701 11.946 8.830 2.8968 0.3630 -1.4874 1251TIP3 OH260326 5.660 6.862 9.420 -0.0986 -0.4519 -0.0314 1251TIP3 H160327 5.718 6.920 9.369 1.4889 1.2254 3.3461 1251TIP3 H260328 5.717 6.789 9.445 -0.1523 -0.1073 1.1467 1252TIP3 OH260329 5.946 9.191 11.524 0.5204 1.0128 -0.3969 1252TIP3 H160330 5.980 9.241 11.599 -0.0557 -0.4514 0.9042 1252TIP3 H260331 6.022 9.143 11.491 0.4009 0.1972 0.4806 1253TIP3 OH260332 5.737 8.998 11.677 -0.5521 -0.2332 0.1062 1253TIP3 H160333 5.716 9.002 11.771 0.1137 -3.0277 0.4783 1253TIP3 H260334 5.662 9.038 11.634 -0.2619 2.3842 1.8231 1254TIP3 OH260335 0.671 5.267 10.236 0.0465 -0.1045 -0.0644 1254TIP3 H160336 0.686 5.173 10.245 -0.0092 -0.1900 -0.7567 1254TIP3 H260337 0.712 5.306 10.313 2.1511 -0.5098 -0.8991 1255TIP3 OH260338 6.521 4.226 11.794 -0.4627 -0.3646 -0.1043 1255TIP3 H160339 6.566 4.307 11.772 -0.1045 -0.3245 0.7742 1255TIP3 H260340 6.464 4.209 11.718 0.0893 0.2456 -0.6605 1256TIP3 OH260341 2.494 1.170 12.236 -0.3857 -0.3448 0.5273 1256TIP3 H160342 2.526 1.247 12.283 -0.9710 0.6773 -0.6983 1256TIP3 H260343 2.441 1.123 12.301 0.4010 -0.0086 1.4388 1257TIP3 OH260344 3.636 9.528 12.787 -0.1188 -0.1495 0.3065 1257TIP3 H160345 3.721 9.526 12.744 -0.3814 -0.6474 -0.2036 1257TIP3 H260346 3.652 9.573 12.870 0.2703 1.3561 -0.5576 1258TIP3 OH260347 4.946 5.700 8.504 0.1020 -0.6957 -0.4932 1258TIP3 H160348 4.860 5.702 8.547 1.2438 -0.7314 1.9041 1258TIP3 H260349 4.966 5.607 8.494 0.5184 -0.7020 0.3560 1259TIP3 OH260350 0.156 8.213 1.453 0.0549 -0.2179 0.3536 1259TIP3 H160351 0.172 8.197 1.546 -0.2246 -0.2831 0.3910 1259TIP3 H260352 0.072 8.259 1.451 -0.3067 -0.8751 0.0863 1260TIP3 OH260353 3.812 7.625 11.923 0.1920 0.1628 0.3519 1260TIP3 H160354 3.752 7.592 11.990 0.1578 2.5921 1.6402 1260TIP3 H260355 3.786 7.716 11.910 3.4267 1.2836 0.8135 1261TIP3 OH260356 8.403 9.136 0.977 0.5546 0.3946 -0.1811 1261TIP3 H160357 8.456 9.131 0.898 0.1645 -2.3987 -0.3807 1261TIP3 H260358 8.412 9.050 1.017 -1.5372 0.7794 1.3031 1262TIP3 OH260359 2.749 4.931 10.438 -0.0912 0.5729 -0.1502 1262TIP3 H160360 2.744 4.878 10.517 -1.2106 -0.9404 -1.1854 1262TIP3 H260361 2.767 5.020 10.470 -0.5162 0.0092 1.7818 1263TIP3 OH260362 3.229 11.699 7.861 -0.4612 0.3846 -0.3810 1263TIP3 H160363 3.157 11.656 7.907 -0.2681 -0.3737 -0.7718 1263TIP3 H260364 3.292 11.719 7.930 -0.9525 0.8730 -0.0663 1264TIP3 OH260365 3.524 8.231 10.121 0.1792 -0.0358 -0.1035 1264TIP3 H160366 3.543 8.139 10.139 0.0273 -0.1231 -0.3781 1264TIP3 H260367 3.575 8.280 10.186 -0.9761 -0.3524 1.0919 1265TIP3 OH260368 8.291 2.059 10.756 -0.7889 0.0098 -0.1564 1265TIP3 H160369 8.209 2.037 10.800 -0.3452 0.1660 0.7694 1265TIP3 H260370 8.327 2.131 10.807 1.4530 -2.0702 1.3827 1266TIP3 OH260371 2.560 9.887 2.942 0.2640 -0.0514 -0.2219 1266TIP3 H160372 2.472 9.894 2.904 0.5662 0.9590 -0.7578 1266TIP3 H260373 2.545 9.862 3.033 -0.6664 1.6322 0.1220 1267TIP3 OH260374 1.717 9.106 11.480 -0.0369 -0.0621 -0.5287 1267TIP3 H160375 1.707 9.031 11.538 -0.9095 -0.0762 -0.6818 1267TIP3 H260376 1.632 9.113 11.435 0.9107 -0.6292 -2.4983 1268TIP3 OH260377 10.700 0.980 2.698 -0.0681 0.1697 -0.0843 1268TIP3 H160378 10.614 1.008 2.666 0.3837 1.5322 -0.1664 1268TIP3 H260379 10.683 0.949 2.787 -0.5556 1.0420 0.1413 1269TIP3 OH260380 -0.028 9.345 0.046 0.3712 -0.5127 -0.0963 1269TIP3 H160381 0.001 9.311 0.131 0.0129 -1.5362 -0.3658 1269TIP3 H260382 0.035 9.413 0.024 0.2453 0.0373 1.1736 1270TIP3 OH260383 10.317 9.754 4.401 0.3731 0.0657 -0.0991 1270TIP3 H160384 10.413 9.761 4.408 0.4660 -1.2945 0.2237 1270TIP3 H260385 10.302 9.663 4.377 -0.9387 -0.1676 1.4790 1271TIP3 OH260386 4.617 6.589 9.934 0.0829 0.8253 -0.1217 1271TIP3 H160387 4.609 6.545 10.019 -0.6135 0.2233 -0.4919 1271TIP3 H260388 4.705 6.627 9.935 1.7846 -2.6940 -0.7407 1272TIP3 OH260389 1.339 3.006 12.086 -0.0019 0.1588 -0.0800 1272TIP3 H160390 1.400 3.020 12.014 -0.3219 -1.4852 -0.7196 1272TIP3 H260391 1.386 3.036 12.163 1.2240 -0.1124 -0.6929 1273TIP3 OH260392 2.123 11.746 4.219 0.4545 0.7839 -0.0548 1273TIP3 H160393 2.210 11.750 4.260 0.7640 -1.4827 -0.3643 1273TIP3 H260394 2.066 11.708 4.286 -0.0941 1.3621 -0.1841 1274TIP3 OH260395 3.561 4.088 0.503 -0.2498 -0.0653 -0.3406 1274TIP3 H160396 3.555 4.175 0.464 1.6023 0.1019 -0.3618 1274TIP3 H260397 3.514 4.096 0.586 -0.1291 0.9551 -0.3527 1275TIP3 OH260398 11.447 9.156 10.820 0.6961 -0.1397 -0.5212 1275TIP3 H160399 11.539 9.159 10.848 -0.1762 -0.1610 2.7094 1275TIP3 H260400 11.430 9.063 10.805 0.9299 -0.2699 -0.0169 1276TIP3 OH260401 6.404 10.331 1.924 0.1209 0.0784 -0.2400 1276TIP3 H160402 6.406 10.237 1.938 0.7565 0.3677 2.0272 1276TIP3 H260403 6.315 10.357 1.948 0.3962 0.2321 0.6389 1277TIP3 OH260404 9.647 6.442 1.543 -0.1492 0.3209 0.0373 1277TIP3 H160405 9.587 6.383 1.587 -1.3474 1.1374 -0.4585 1277TIP3 H260406 9.622 6.439 1.451 2.1661 -1.1715 -0.6207 1278TIP3 OH260407 11.861 10.381 3.984 -0.3778 0.3221 0.0332 1278TIP3 H160408 11.784 10.330 4.008 0.1289 0.1392 1.3917 1278TIP3 H260409 11.848 10.466 4.025 0.2032 0.2418 0.3949 1279TIP3 OH260410 0.784 4.793 1.591 -0.0397 0.1739 -0.1167 1279TIP3 H160411 0.875 4.769 1.572 -0.2780 -1.3130 0.5261 1279TIP3 H260412 0.789 4.845 1.671 0.1912 -0.3374 0.1997 1280TIP3 OH260413 6.017 5.322 9.610 -0.1574 -0.0606 -0.0939 1280TIP3 H160414 6.099 5.360 9.643 0.4305 -1.1867 -0.2110 1280TIP3 H260415 5.953 5.393 9.618 0.2814 0.1751 2.1231 1281TIP3 OH260416 6.253 6.599 11.924 -0.1515 0.1312 0.2528 1281TIP3 H160417 6.283 6.680 11.882 -4.1157 -0.0250 -3.5272 1281TIP3 H260418 6.194 6.628 11.994 -0.6757 0.5276 -0.3443 1282TIP3 OH260419 9.110 8.458 12.538 -0.4702 0.1100 -0.4935 1282TIP3 H160420 9.165 8.514 12.484 -0.1913 0.1218 -0.1966 1282TIP3 H260421 9.022 8.496 12.530 -0.4118 0.1693 -0.8587 1283TIP3 OH260422 11.877 7.451 12.735 -0.2824 0.0344 0.1693 1283TIP3 H160423 11.834 7.382 12.684 -4.1517 0.2464 2.6643 1283TIP3 H260424 11.940 7.405 12.790 -1.5643 -1.3642 0.5495 1284TIP3 OH260425 8.871 8.871 10.624 0.1454 -0.7996 -0.0057 1284TIP3 H160426 8.806 8.803 10.640 -0.4180 -0.1516 0.5081 1284TIP3 H260427 8.909 8.887 10.711 1.0760 -1.2481 -0.3189 1285TIP3 OH260428 2.028 2.319 0.440 0.2942 -0.1169 -0.0649 1285TIP3 H160429 2.109 2.309 0.390 -0.1365 -1.4078 -0.5438 1285TIP3 H260430 2.046 2.277 0.524 -0.6316 -2.7149 -1.0754 1286TIP3 OH260431 2.436 1.070 1.991 -0.4073 0.3410 -0.3260 1286TIP3 H160432 2.499 1.070 2.064 -0.6973 -1.7646 -0.0112 1286TIP3 H260433 2.380 1.146 2.008 2.0733 2.4186 -0.7042 1287TIP3 OH260434 0.041 1.842 1.879 0.0247 0.8111 -0.1728 1287TIP3 H160435 0.135 1.859 1.875 -0.0357 0.9521 -1.3754 1287TIP3 H260436 0.004 1.899 1.811 -0.7565 -0.3938 -0.7861 1288TIP3 OH260437 3.730 8.037 0.594 0.8029 0.9185 0.1247 1288TIP3 H160438 3.811 8.065 0.637 0.5474 -0.0692 1.2976 1288TIP3 H260439 3.732 8.081 0.509 2.6222 0.8428 0.0813 1289TIP3 OH260440 1.412 9.965 2.655 -0.0254 0.8902 -0.7044 1289TIP3 H160441 1.321 9.972 2.685 0.4556 2.7528 0.4683 1289TIP3 H260442 1.410 10.002 2.566 -0.3550 1.3225 -0.5252 1290TIP3 OH260443 5.435 4.918 1.580 -0.3207 -0.1232 0.0513 1290TIP3 H160444 5.420 4.990 1.641 -1.0772 0.2716 -0.6009 1290TIP3 H260445 5.369 4.929 1.512 -1.1425 -2.0363 0.4757 1291TIP3 OH260446 9.140 4.840 11.613 0.1325 -0.4849 0.0580 1291TIP3 H160447 9.230 4.815 11.634 0.2103 -1.4247 -1.2333 1291TIP3 H260448 9.087 4.793 11.677 0.5621 0.7315 1.3688 1292TIP3 OH260449 1.340 6.425 8.524 -0.2815 0.1745 -0.1649 1292TIP3 H160450 1.312 6.334 8.523 -0.1082 0.0832 1.5269 1292TIP3 H260451 1.259 6.475 8.535 -0.1075 0.0004 2.6991 1293TIP3 OH260452 10.658 1.148 1.004 0.1003 -0.6947 -0.3447 1293TIP3 H160453 10.565 1.153 1.029 -0.0552 0.2202 -1.0332 1293TIP3 H260454 10.677 1.235 0.969 1.6773 -0.3134 1.3310 1294TIP3 OH260455 7.189 10.789 0.111 -0.1596 -0.2981 -0.2470 1294TIP3 H160456 7.156 10.832 0.190 0.2823 -0.6230 0.1208 1294TIP3 H260457 7.178 10.854 0.042 -0.1846 0.1354 0.1585 1295TIP3 OH260458 3.918 1.750 8.690 0.1431 0.5415 -1.0993 1295TIP3 H160459 3.851 1.798 8.642 1.2018 2.9440 -0.3092 1295TIP3 H260460 3.902 1.773 8.782 0.9219 -0.3484 -0.7332 1296TIP3 OH260461 5.497 7.670 3.169 0.7304 -0.7037 -0.2418 1296TIP3 H160462 5.562 7.616 3.215 0.5901 -1.5754 -1.0323 1296TIP3 H260463 5.547 7.743 3.134 1.0151 -0.5741 0.4113 1297TIP3 OH260464 6.679 6.913 0.713 -0.1224 0.2450 0.2418 1297TIP3 H160465 6.637 6.914 0.799 -0.7150 0.6248 -0.0473 1297TIP3 H260466 6.694 7.005 0.693 1.5803 0.0968 0.6814 1298TIP3 OH260467 1.852 3.144 4.942 -0.4100 0.2168 -0.3022 1298TIP3 H160468 1.919 3.197 4.899 -1.1239 1.4937 0.0997 1298TIP3 H260469 1.878 3.053 4.924 1.8526 0.6360 0.5268 1299TIP3 OH260470 5.596 3.270 2.117 0.0782 -0.4550 -0.7212 1299TIP3 H160471 5.619 3.300 2.028 -0.1063 0.7641 -0.3784 1299TIP3 H260472 5.503 3.291 2.126 0.2643 0.0771 0.0090 1300TIP3 OH260473 2.526 11.872 0.144 0.8337 -0.2218 -0.1521 1300TIP3 H160474 2.487 11.842 0.062 3.1605 0.5378 -1.6564 1300TIP3 H260475 2.587 11.802 0.169 -0.9777 -1.1751 1.8688 1301TIP3 OH260476 3.344 2.953 2.692 0.7890 1.0121 0.1932 1301TIP3 H160477 3.272 3.003 2.729 -0.9362 0.0565 -1.6740 1301TIP3 H260478 3.378 3.008 2.621 -0.2301 0.1988 -0.9784 1302TIP3 OH260479 10.008 5.662 12.404 0.0513 -0.2060 0.3681 1302TIP3 H160480 10.026 5.579 12.449 0.1899 -0.7421 -0.6350 1302TIP3 H260481 9.914 5.657 12.383 -0.0888 0.1916 0.8791 1303TIP3 OH260482 5.994 9.864 4.578 0.2129 -0.0988 -0.3230 1303TIP3 H160483 6.048 9.789 4.602 -1.2949 -0.2462 3.1826 1303TIP3 H260484 5.916 9.825 4.538 0.2703 -0.2618 -0.2788 1304TIP3 OH260485 2.036 0.956 3.687 -0.3022 0.2370 0.0360 1304TIP3 H160486 2.048 0.999 3.772 -0.6503 -0.6980 0.5710 1304TIP3 H260487 2.096 1.002 3.629 0.6867 0.2268 1.0228 1305TIP3 OH260488 0.252 5.817 3.819 -0.3338 -0.0758 -0.0674 1305TIP3 H160489 0.320 5.754 3.793 -0.2524 0.4570 -1.2233 1305TIP3 H260490 0.170 5.773 3.799 -0.2843 -0.0310 -0.3873 1306TIP3 OH260491 1.447 10.593 12.782 0.6386 0.2068 0.1370 1306TIP3 H160492 1.356 10.624 12.777 0.4190 0.2777 3.1076 1306TIP3 H260493 1.499 10.672 12.790 0.9312 0.1171 -0.6891 1307TIP3 OH260494 5.939 1.022 9.221 -0.4835 0.2663 0.1891 1307TIP3 H160495 5.959 1.111 9.195 3.1963 -0.3360 0.4552 1307TIP3 H260496 5.882 0.988 9.152 -0.3075 2.1737 -0.9468 1308TIP3 OH260497 8.121 1.557 2.644 -0.2596 0.0749 0.1152 1308TIP3 H160498 8.147 1.646 2.665 1.0298 -0.6747 2.0494 1308TIP3 H260499 8.104 1.558 2.550 1.2190 2.0087 -0.1872 1309TIP3 OH260500 1.989 8.967 12.399 0.4765 0.6907 0.5418 1309TIP3 H160501 1.981 8.959 12.304 1.4267 0.0149 0.5164 1309TIP3 H260502 1.920 8.910 12.434 1.3247 -0.5240 0.2678 1310TIP3 OH260503 5.217 7.304 9.660 0.3064 0.0348 -0.3068 1310TIP3 H160504 5.138 7.345 9.695 -0.1239 -2.0613 1.3924 1310TIP3 H260505 5.288 7.365 9.682 -0.4489 0.4813 0.9594 1311TIP3 OH260506 1.866 3.911 9.472 0.2093 -0.3869 0.4008 1311TIP3 H160507 1.847 3.927 9.379 3.2331 -1.8271 -0.5933 1311TIP3 H260508 1.942 3.967 9.491 1.7975 -2.5999 0.9342 1312TIP3 OH260509 2.165 0.296 4.539 -0.6031 -0.5024 0.8069 1312TIP3 H160510 2.073 0.320 4.548 0.0025 2.0703 0.9497 1312TIP3 H260511 2.187 0.251 4.621 -0.9465 1.8940 2.3139 1313TIP3 OH260512 3.986 10.227 11.064 0.1171 -0.0703 0.5592 1313TIP3 H160513 4.043 10.155 11.089 -0.2085 0.3532 2.6825 1313TIP3 H260514 3.898 10.189 11.062 0.0151 0.1342 1.1043 1314TIP3 OH260515 3.196 9.209 1.691 0.3002 -0.2848 0.4556 1314TIP3 H160516 3.150 9.135 1.732 0.2100 -0.5035 -0.0339 1314TIP3 H260517 3.243 9.170 1.618 0.4595 0.1038 0.3514 1315TIP3 OH260518 10.904 11.092 10.546 0.3841 -0.0647 -0.3637 1315TIP3 H160519 10.817 11.091 10.506 0.2398 0.4052 -0.0640 1315TIP3 H260520 10.960 11.132 10.479 0.1744 0.5749 -0.1648 1316TIP3 OH260521 6.594 10.868 12.076 -0.5663 0.1809 -0.5524 1316TIP3 H160522 6.548 10.784 12.079 -0.7929 0.3237 0.1397 1316TIP3 H260523 6.637 10.875 12.162 -0.9758 1.0018 -0.3996 1317TIP3 OH260524 2.153 0.104 10.806 0.1530 -0.0679 0.0303 1317TIP3 H160525 2.109 0.127 10.725 0.5098 -0.1510 -0.1886 1317TIP3 H260526 2.244 0.086 10.780 0.2732 -0.0772 0.4470 1318TIP3 OH260527 5.622 8.844 9.778 0.2443 0.4506 -0.0738 1318TIP3 H160528 5.548 8.902 9.792 -2.2627 -1.8204 -2.5380 1318TIP3 H260529 5.599 8.764 9.825 0.7078 -0.5405 -1.4431 1319TIP3 OH260530 2.852 8.311 9.263 0.0896 -0.1900 -0.0199 1319TIP3 H160531 2.806 8.357 9.193 0.1903 -0.7852 -0.4876 1319TIP3 H260532 2.896 8.380 9.312 1.0160 0.1476 -1.2739 1320TIP3 OH260533 2.506 5.718 3.234 0.0030 0.7634 -0.3213 1320TIP3 H160534 2.543 5.679 3.313 -0.9989 -0.9839 -0.6592 1320TIP3 H260535 2.457 5.793 3.265 0.2250 0.5294 0.6344 1321TIP3 OH260536 6.854 4.842 0.038 0.3498 0.0321 -0.0768 1321TIP3 H160537 6.920 4.802 0.093 3.5331 1.7125 -2.3652 1321TIP3 H260538 6.814 4.769 -0.009 1.8795 -0.9433 0.0849 1322TIP3 OH260539 0.729 10.538 2.143 -0.2512 0.4524 0.6830 1322TIP3 H160540 0.725 10.603 2.213 1.8284 0.3033 0.9939 1322TIP3 H260541 0.807 10.486 2.162 -0.8077 -0.9456 -0.6010 1323TIP3 OH260542 5.739 9.736 1.967 0.0828 0.0518 -0.3757 1323TIP3 H160543 5.663 9.772 1.922 -0.3004 0.0955 0.2936 1323TIP3 H260544 5.773 9.670 1.907 1.9895 2.7867 -2.5285 1324TIP3 OH260545 0.315 3.106 9.291 -0.2975 -0.1968 0.4336 1324TIP3 H160546 0.276 3.022 9.266 -0.3189 0.1719 -0.8460 1324TIP3 H260547 0.243 3.169 9.281 0.1728 0.2299 -0.2933 1325TIP3 OH260548 6.522 4.714 3.430 -0.4698 0.6141 -0.6568 1325TIP3 H160549 6.556 4.801 3.452 -1.0203 1.1873 -1.9715 1325TIP3 H260550 6.567 4.691 3.348 1.4086 -1.3759 0.8156 1326TIP3 OH260551 7.157 10.169 11.340 0.1562 -0.2770 -0.3270 1326TIP3 H160552 7.196 10.149 11.425 3.3152 2.1970 -1.0009 1326TIP3 H260553 7.107 10.249 11.355 3.5952 2.2761 -1.2451 1327TIP3 OH260554 3.636 4.582 3.438 0.2202 0.1956 -0.5831 1327TIP3 H160555 3.641 4.598 3.532 -0.0416 1.6979 -0.8034 1327TIP3 H260556 3.543 4.589 3.417 0.3941 1.0509 -1.1294 1328TIP3 OH260557 5.129 2.454 7.911 -0.0675 0.0064 0.1801 1328TIP3 H160558 5.225 2.449 7.910 -0.1032 -0.9255 -0.7791 1328TIP3 H260559 5.109 2.521 7.976 1.2922 1.7507 -1.0953 1329TIP3 OH260560 10.713 11.367 1.191 -0.1767 -0.1220 -0.3122 1329TIP3 H160561 10.679 11.303 1.129 -1.4102 0.0900 0.1311 1329TIP3 H260562 10.688 11.333 1.277 0.2409 0.3296 -0.0039 1330TIP3 OH260563 2.714 10.870 4.723 0.2572 -0.1082 -0.3518 1330TIP3 H160564 2.722 10.836 4.634 -0.3920 0.8790 -0.8082 1330TIP3 H260565 2.783 10.936 4.731 -0.4697 0.7030 -0.5783 1331TIP3 OH260566 3.760 9.482 12.233 0.3980 -0.7731 0.7875 1331TIP3 H160567 3.681 9.467 12.285 -1.5423 -0.1439 -1.7992 1331TIP3 H260568 3.776 9.399 12.189 -0.5863 -0.1069 -0.8966 1332TIP3 OH260569 0.370 7.407 9.650 -0.3249 -0.1054 -0.0092 1332TIP3 H160570 0.459 7.417 9.615 -0.6216 0.8067 -0.5445 1332TIP3 H260571 0.332 7.335 9.599 -0.4977 0.7225 -1.0880 1333TIP3 OH260572 6.167 11.347 2.760 0.0234 0.1716 -0.5132 1333TIP3 H160573 6.218 11.285 2.812 1.7970 1.3433 -0.7791 1333TIP3 H260574 6.212 11.352 2.676 -0.1022 1.7447 -0.5215 1334TIP3 OH260575 5.997 11.531 12.166 -0.7923 -1.1909 0.6432 1334TIP3 H160576 5.909 11.565 12.150 -0.5028 -0.4899 0.5101 1334TIP3 H260577 6.019 11.561 12.254 0.0571 0.3197 -0.0367 1335TIP3 OH260578 10.192 4.992 1.067 0.0143 -0.5151 0.3659 1335TIP3 H160579 10.180 4.959 0.978 -1.3773 -1.5387 0.9014 1335TIP3 H260580 10.249 4.929 1.110 -2.2702 -2.1188 1.2485 1336TIP3 OH260581 10.109 3.718 10.085 0.0401 -0.3290 -0.2085 1336TIP3 H160582 10.093 3.676 10.170 0.1148 -2.2583 -1.1050 1336TIP3 H260583 10.195 3.759 10.095 -0.4228 0.4302 0.9741 1337TIP3 OH260584 7.343 11.752 10.467 -0.8589 -0.2878 0.4679 1337TIP3 H160585 7.370 11.827 10.520 -0.1327 0.6672 -1.1517 1337TIP3 H260586 7.256 11.775 10.436 -0.7477 -0.2273 0.1946 1338TIP3 OH260587 5.926 0.150 2.513 0.3083 -0.8402 -0.2014 1338TIP3 H160588 6.003 0.129 2.459 0.9361 1.9594 -0.5544 1338TIP3 H260589 5.963 0.167 2.600 -0.2857 -1.9130 0.2869 1339TIP3 OH260590 6.929 7.230 12.619 0.0528 0.1940 -0.2454 1339TIP3 H160591 6.944 7.194 12.707 -0.5285 -2.5077 -1.1597 1339TIP3 H260592 6.842 7.269 12.623 0.9608 2.2586 0.9561 1340TIP3 OH260593 4.876 2.224 12.207 0.8541 0.0517 -0.1163 1340TIP3 H160594 4.917 2.177 12.280 -0.3666 -1.3296 -0.2635 1340TIP3 H260595 4.898 2.173 12.130 -0.3385 -0.2031 -0.3071 1341TIP3 OH260596 4.464 7.270 3.464 0.5471 0.5339 -0.4630 1341TIP3 H160597 4.442 7.276 3.371 -1.4477 -1.1036 -0.1801 1341TIP3 H260598 4.474 7.361 3.493 0.3558 1.0969 -2.0941 1342TIP3 OH260599 2.214 2.468 12.009 0.5973 0.2124 0.0726 1342TIP3 H160600 2.131 2.426 11.987 0.6511 -0.5670 1.2749 1342TIP3 H260601 2.267 2.399 12.047 0.6639 1.3358 2.1585 1343TIP3 OH260602 8.659 4.246 0.172 -0.1137 0.2637 0.0750 1343TIP3 H160603 8.629 4.160 0.202 0.1774 -1.5612 -4.1475 1343TIP3 H260604 8.751 4.250 0.201 0.4421 -1.7841 -1.2067 1344TIP3 OH260605 6.880 11.536 4.043 0.0042 -0.1646 -0.3698 1344TIP3 H160606 6.883 11.610 4.104 -3.6264 -0.7403 0.8064 1344TIP3 H260607 6.922 11.464 4.091 2.9959 0.8312 -1.2810 1345TIP3 OH260608 0.523 2.393 9.787 0.1947 0.0327 -0.2215 1345TIP3 H160609 0.449 2.344 9.751 0.1608 -0.2391 0.2067 1345TIP3 H260610 0.581 2.326 9.823 0.0703 0.3015 0.5109 1346TIP3 OH260611 0.404 7.060 1.573 0.5960 0.8646 0.6614 1346TIP3 H160612 0.471 7.090 1.635 1.3382 2.1677 -0.7175 1346TIP3 H260613 0.428 7.101 1.490 -0.2993 -0.9501 -0.5480 1347TIP3 OH260614 6.473 11.623 11.467 0.4028 0.0723 -0.3116 1347TIP3 H160615 6.530 11.634 11.543 -0.9030 0.4168 0.6729 1347TIP3 H260616 6.461 11.529 11.459 0.1886 0.0478 0.2182 1348TIP3 OH260617 8.729 9.058 1.397 0.1745 0.0084 -0.0248 1348TIP3 H160618 8.651 9.113 1.404 0.1106 -0.1013 0.1322 1348TIP3 H260619 8.794 9.113 1.352 0.2819 0.3942 0.5982 1349TIP3 OH260620 4.417 3.562 0.014 -0.1882 0.0718 -0.5283 1349TIP3 H160621 4.469 3.563 0.094 -2.3536 1.4866 0.9514 1349TIP3 H260622 4.414 3.469 -0.011 0.4436 -0.4087 1.0658 1350TIP3 OH260623 6.038 11.587 8.776 -0.5831 -0.6075 -0.2258 1350TIP3 H160624 6.039 11.585 8.872 -0.9913 0.3824 -0.1998 1350TIP3 H260625 5.949 11.561 8.752 -0.3717 -1.2441 -0.3632 1351TIP3 OH260626 7.563 0.268 8.868 -0.4320 -0.4779 0.2748 1351TIP3 H160627 7.541 0.361 8.880 -2.1360 -0.7342 -0.5683 1351TIP3 H260628 7.598 0.263 8.779 1.9768 -0.2986 1.1436 1352TIP3 OH260629 6.933 6.217 4.934 -0.1526 -0.2824 0.2302 1352TIP3 H160630 6.881 6.193 4.857 -0.7701 0.4677 0.4004 1352TIP3 H260631 6.963 6.133 4.969 -0.6943 -0.6940 -0.2589 1353TIP3 OH260632 10.346 5.804 3.723 0.6682 -0.2171 -0.0336 1353TIP3 H160633 10.382 5.779 3.638 -1.6741 -0.1755 -1.1156 1353TIP3 H260634 10.251 5.806 3.709 0.2469 0.2994 2.4591 1354TIP3 OH260635 7.700 0.134 2.894 0.0942 -0.6018 -0.2177 1354TIP3 H160636 7.672 0.087 2.815 1.1415 -1.6590 0.0177 1354TIP3 H260637 7.683 0.226 2.874 0.6322 -0.8136 -1.8104 1355TIP3 OH260638 1.753 2.873 10.702 -0.0685 -0.1643 0.4666 1355TIP3 H160639 1.744 2.809 10.773 0.9658 -0.3702 0.4179 1355TIP3 H260640 1.692 2.842 10.635 -0.5260 -0.3701 0.9678 1356TIP3 OH260641 4.819 0.911 9.197 0.2361 -0.1965 0.5716 1356TIP3 H160642 4.840 0.993 9.153 -0.8699 -0.6166 -0.8269 1356TIP3 H260643 4.902 0.879 9.230 0.7394 1.3087 0.8378 1357TIP3 OH260644 10.720 2.446 3.827 -0.3501 -0.0716 -0.3600 1357TIP3 H160645 10.685 2.488 3.906 1.3551 1.1816 -0.2071 1357TIP3 H260646 10.812 2.430 3.847 -0.1208 -0.6190 -1.7552 1358TIP3 OH260647 9.810 10.586 0.420 -0.5307 0.3777 0.2576 1358TIP3 H160648 9.818 10.676 0.453 -0.3195 -0.0145 1.3057 1358TIP3 H260649 9.745 10.546 0.478 0.4735 -0.5799 0.7304 1359TIP3 OH260650 0.058 0.124 3.323 -0.1429 0.4888 0.0136 1359TIP3 H160651 0.078 0.187 3.253 0.4725 0.5885 0.2669 1359TIP3 H260652 0.069 0.174 3.404 -1.9105 0.6648 0.1680 1360TIP3 OH260653 11.613 0.367 12.547 -0.2153 -0.2374 0.1625 1360TIP3 H160654 11.568 0.412 12.476 1.5131 0.9536 -0.2344 1360TIP3 H260655 11.574 0.402 12.627 -0.1868 0.5614 -0.1718 1361TIP3 OH260656 11.886 9.302 8.068 -0.2277 0.2510 -0.0819 1361TIP3 H160657 11.945 9.228 8.050 0.4496 0.8088 -0.2173 1361TIP3 H260658 11.853 9.326 7.981 -0.1602 0.3404 -0.0826 1362TIP3 OH260659 10.800 0.004 1.637 -0.1005 -0.1118 -0.2473 1362TIP3 H160660 10.783 0.088 1.595 -0.0290 1.0169 1.8925 1362TIP3 H260661 10.739 -0.057 1.594 -0.8439 1.2174 -1.1416 1363TIP3 OH260662 4.580 5.378 9.753 -0.4714 -0.4734 -0.5773 1363TIP3 H160663 4.641 5.306 9.744 0.2650 -0.0054 0.5288 1363TIP3 H260664 4.517 5.365 9.682 0.5557 -1.2975 -1.3655 1364TIP3 OH260665 8.956 9.007 0.167 -0.1700 0.6789 0.7026 1364TIP3 H160666 9.020 9.076 0.151 0.0949 -0.0865 -2.0136 1364TIP3 H260667 8.873 9.053 0.179 0.5793 1.6089 2.9095 1365TIP3 OH260668 1.202 10.404 9.818 0.5309 -0.6045 0.2197 1365TIP3 H160669 1.121 10.428 9.773 0.4989 1.1684 1.1182 1365TIP3 H260670 1.182 10.320 9.860 -0.5035 -0.6715 -0.3687 1366TIP3 OH260671 7.795 11.344 10.087 0.4979 0.0956 0.0463 1366TIP3 H160672 7.851 11.309 10.156 -0.2741 0.5556 0.9183 1366TIP3 H260673 7.855 11.359 10.014 1.1193 -1.5441 0.1664 1367TIP3 OH260674 3.345 9.264 11.131 0.2146 0.2221 -0.0717 1367TIP3 H160675 3.341 9.310 11.215 -0.4630 0.5971 -0.2978 1367TIP3 H260676 3.431 9.285 11.096 0.9584 -0.8455 1.0281 1368TIP3 OH260677 0.599 10.552 3.596 0.6213 -0.0302 -0.5590 1368TIP3 H160678 0.580 10.634 3.641 -0.9366 -0.4952 -0.3068 1368TIP3 H260679 0.674 10.515 3.643 1.8917 1.6262 -1.2095 1369TIP3 OH260680 2.864 5.817 3.545 -0.5531 -0.4419 0.1332 1369TIP3 H160681 2.886 5.904 3.513 -0.0969 0.0103 1.6075 1369TIP3 H260682 2.896 5.758 3.476 -2.0937 0.5621 -1.5435 1370TIP3 OH260683 3.674 8.345 0.912 0.1619 0.0100 0.1534 1370TIP3 H160684 3.683 8.279 0.981 -1.1478 0.0340 0.3819 1370TIP3 H260685 3.735 8.414 0.936 2.0650 -1.3850 -0.4452 1371TIP3 OH260686 4.277 3.431 2.855 0.1013 0.2570 0.1033 1371TIP3 H160687 4.295 3.521 2.881 1.0563 0.0361 0.2457 1371TIP3 H260688 4.239 3.438 2.768 1.3822 0.7246 -0.4275 1372TIP3 OH260689 8.962 2.379 3.384 -0.1004 0.1052 -0.1082 1372TIP3 H160690 8.897 2.312 3.406 -0.2609 0.2731 -0.0717 1372TIP3 H260691 8.911 2.455 3.358 -0.0060 1.0291 2.1577 1373TIP3 OH260692 9.434 10.945 12.291 0.2590 -0.4517 -0.1348 1373TIP3 H160693 9.420 11.023 12.345 0.1721 -1.7909 1.8790 1373TIP3 H260694 9.350 10.932 12.247 -0.2678 -0.3403 0.8043 1374TIP3 OH260695 0.543 8.051 8.610 0.4368 -0.1320 0.1756 1374TIP3 H160696 0.550 8.004 8.527 -0.4670 -0.6432 0.3724 1374TIP3 H260697 0.501 8.134 8.587 0.9632 0.0932 0.0047 1375TIP3 OH260698 7.750 0.061 0.150 -0.1557 -0.3305 0.2248 1375TIP3 H160699 7.769 0.090 0.061 -0.0890 -0.1101 0.3098 1375TIP3 H260700 7.810 -0.012 0.164 0.1540 -0.0729 0.2506 1376TIP3 OH260701 0.643 11.291 11.596 0.2938 -0.3569 -0.3913 1376TIP3 H160702 0.668 11.374 11.555 0.9585 -1.9085 -3.3693 1376TIP3 H260703 0.724 11.241 11.600 0.0983 -0.5936 2.2915 1377TIP3 OH260704 4.403 9.879 10.901 0.1918 0.2148 -0.4803 1377TIP3 H160705 4.452 9.958 10.924 -0.7850 0.3611 1.2371 1377TIP3 H260706 4.374 9.895 10.811 -0.2002 1.9275 -0.0781 1378TIP3 OH260707 3.319 0.707 11.533 0.2106 0.1689 0.6039 1378TIP3 H160708 3.368 0.706 11.451 0.0394 0.2059 0.5027 1378TIP3 H260709 3.266 0.786 11.529 0.4689 0.3618 0.9085 1379TIP3 OH260710 3.481 7.508 3.555 0.2928 -0.0319 -0.0134 1379TIP3 H160711 3.548 7.448 3.522 0.5645 1.2214 -1.8814 1379TIP3 H260712 3.421 7.452 3.604 1.1611 -1.6342 -0.7009 1380TIP3 OH260713 8.794 10.223 9.449 -0.6786 -0.0848 -0.3255 1380TIP3 H160714 8.852 10.250 9.520 -0.2948 -3.1455 0.6591 1380TIP3 H260715 8.846 10.231 9.370 -0.8786 2.6758 -0.2754 1381TIP3 OH260716 3.006 4.811 10.599 -0.4965 -0.4142 -0.1319 1381TIP3 H160717 3.012 4.832 10.505 -1.4901 -0.6596 -0.2552 1381TIP3 H260718 3.051 4.884 10.642 -1.3240 0.4821 -0.7310 1382TIP3 OH260719 8.858 7.797 3.471 -0.9426 0.2359 -0.4337 1382TIP3 H160720 8.801 7.874 3.459 -1.2828 -0.1078 -1.0696 1382TIP3 H260721 8.823 7.732 3.411 0.1300 0.0145 -0.8457 1383TIP3 OH260722 5.454 8.087 2.910 -0.3016 -0.0509 -0.2195 1383TIP3 H160723 5.363 8.116 2.902 -0.4104 -0.2557 0.2354 1383TIP3 H260724 5.448 7.999 2.947 0.1135 0.4380 1.0792 1384TIP3 OH260725 1.712 3.504 11.904 -0.3923 0.3328 -0.3951 1384TIP3 H160726 1.687 3.556 11.827 0.5850 0.9930 -0.2887 1384TIP3 H260727 1.673 3.551 11.978 1.4028 1.6170 -0.1828 1385TIP3 OH260728 8.982 1.567 1.556 -0.3094 0.2697 -0.6141 1385TIP3 H160729 8.990 1.640 1.618 0.1851 -1.1982 1.1254 1385TIP3 H260730 9.072 1.545 1.532 -0.2954 -1.0970 0.5520 1386TIP3 OH260731 7.580 11.447 11.248 0.4796 0.1138 0.4504 1386TIP3 H160732 7.576 11.506 11.173 0.9727 0.5738 0.7753 1386TIP3 H260733 7.652 11.388 11.228 0.4511 0.0789 0.4510 1387TIP3 OH260734 4.223 5.151 10.237 -0.3673 -0.9834 0.1269 1387TIP3 H160735 4.278 5.084 10.197 -0.1913 -0.5910 -0.2998 1387TIP3 H260736 4.270 5.233 10.223 -1.4532 -0.5124 -1.0569 1388TIP3 OH260737 3.404 5.825 9.474 0.1387 0.4036 0.5352 1388TIP3 H160738 3.419 5.919 9.485 3.8822 0.2142 -1.2095 1388TIP3 H260739 3.490 5.791 9.447 -1.5586 -3.1812 -0.9142 1389TIP3 OH260740 1.002 10.770 12.227 -0.5439 -0.0146 -0.1910 1389TIP3 H160741 0.977 10.692 12.276 1.6550 -1.9136 -1.8770 1389TIP3 H260742 0.947 10.769 12.149 0.0945 -0.4251 -0.6477 1390TIP3 OH260743 10.042 10.554 12.166 -0.1093 -0.4069 -0.2965 1390TIP3 H160744 10.004 10.505 12.239 1.6312 -0.2631 0.7682 1390TIP3 H260745 10.059 10.488 12.099 0.9644 -1.0647 0.5951 1391TIP3 OH260746 1.825 9.772 11.049 -0.1821 0.0626 -0.2487 1391TIP3 H160747 1.860 9.693 11.008 2.0353 2.3153 -3.1440 1391TIP3 H260748 1.873 9.779 11.132 1.4525 -0.4221 -1.0949 1392TIP3 OH260749 3.730 9.074 12.261 0.5865 -0.2980 -0.1016 1392TIP3 H160750 3.804 9.090 12.321 1.4262 -0.2555 -1.1173 1392TIP3 H260751 3.672 9.016 12.310 -0.1680 1.9450 1.8376 1393TIP3 OH260752 9.751 5.294 1.122 -0.2387 0.4814 0.1408 1393TIP3 H160753 9.799 5.368 1.086 0.8513 -0.9061 -1.4101 1393TIP3 H260754 9.808 5.219 1.107 -1.4544 -0.7429 1.3355 1394TIP3 OH260755 11.730 7.248 2.898 0.3344 -0.0094 -0.1054 1394TIP3 H160756 11.762 7.315 2.837 -0.7804 -2.0368 -3.1111 1394TIP3 H260757 11.666 7.295 2.952 -0.3357 1.4630 -2.0367 1395TIP3 OH260758 0.867 2.809 3.073 0.2205 0.0278 -0.4350 1395TIP3 H160759 0.922 2.789 3.149 -1.7663 -0.4456 0.9403 1395TIP3 H260760 0.814 2.731 3.060 -1.0329 0.9290 -0.9214 1396TIP3 OH260761 5.503 0.425 8.818 0.1802 0.1667 0.7030 1396TIP3 H160762 5.421 0.470 8.834 1.0382 1.3629 1.9756 1396TIP3 H260763 5.561 0.454 8.889 1.2058 -1.9085 0.8090 1397TIP3 OH260764 10.930 7.632 12.041 0.0025 0.3341 0.3029 1397TIP3 H160765 10.983 7.554 12.055 -0.6807 -0.0348 0.8731 1397TIP3 H260766 10.947 7.686 12.119 -0.5418 0.1650 0.5414 1398TIP3 OH260767 1.003 8.703 9.250 -0.0825 0.3515 -0.5198 1398TIP3 H160768 1.093 8.687 9.221 0.6726 -0.2672 1.9222 1398TIP3 H260769 0.955 8.626 9.221 0.8967 -0.7908 0.7096 1399TIP3 OH260770 11.337 10.889 9.299 0.7566 -0.0040 -0.0785 1399TIP3 H160771 11.340 10.800 9.336 1.7097 0.5128 1.1690 1399TIP3 H260772 11.251 10.895 9.257 0.1028 -1.0339 1.0549 1400TIP3 OH260773 0.436 3.408 11.999 0.3153 -0.3161 -0.2570 1400TIP3 H160774 0.469 3.416 12.088 2.6728 -2.2813 -0.8333 1400TIP3 H260775 0.342 3.423 12.006 0.2181 -1.6829 2.8024 1401TIP3 OH260776 11.592 0.258 11.994 -0.0761 0.3190 0.2868 1401TIP3 H160777 11.587 0.324 11.926 0.9334 -0.8158 -0.9357 1401TIP3 H260778 11.645 0.298 12.063 -0.4235 1.1767 0.0665 1402TIP3 OH260779 2.811 3.373 3.679 -0.0093 -0.4820 0.0329 1402TIP3 H160780 2.859 3.358 3.761 0.5382 0.1149 -0.1694 1402TIP3 H260781 2.799 3.286 3.642 0.9859 -0.6480 0.0625 1403TIP3 OH260782 4.107 11.111 9.988 0.1392 0.1467 -0.1111 1403TIP3 H160783 4.202 11.112 9.974 -0.0162 0.2184 -1.2408 1403TIP3 H260784 4.087 11.197 10.024 0.5734 -0.0733 0.6755 1404TIP3 OH260785 0.098 11.461 1.503 0.2392 -0.2182 -0.5799 1404TIP3 H160786 0.152 11.424 1.573 -3.6075 -1.6312 1.9322 1404TIP3 H260787 0.099 11.555 1.520 0.6529 -0.3790 0.3712 1405TIP3 OH260788 11.356 1.626 12.858 -0.2708 -0.4371 0.3740 1405TIP3 H160789 11.437 1.578 12.843 0.2233 0.9878 -2.0507 1405TIP3 H260790 11.293 1.588 12.797 -0.3440 0.8012 -0.3722 1406TIP3 OH260791 0.831 6.949 3.850 -0.6111 -0.2642 -0.0019 1406TIP3 H160792 0.900 7.005 3.885 -1.2201 0.0494 0.7175 1406TIP3 H260793 0.819 6.979 3.760 -0.9804 0.8229 0.3966 1407TIP3 OH260794 5.907 0.951 1.030 0.3377 0.7378 0.8477 1407TIP3 H160795 5.900 0.937 0.936 -1.0671 0.5359 0.9694 1407TIP3 H260796 5.896 0.863 1.068 0.6617 0.8538 1.2192 1408TIP3 OH260797 10.250 10.403 3.303 -0.1515 -0.2273 0.1641 1408TIP3 H160798 10.269 10.398 3.209 -0.7387 0.8134 -0.0213 1408TIP3 H260799 10.306 10.335 3.342 1.3686 0.4458 -0.7399 1409TIP3 OH260800 5.274 7.547 9.873 -0.0269 -0.2017 -0.4383 1409TIP3 H160801 5.348 7.519 9.819 1.6201 1.7771 0.6439 1409TIP3 H260802 5.253 7.470 9.926 -0.9675 -1.8360 -3.0012 1410TIP3 OH260803 5.936 7.946 3.203 -0.0201 0.0457 -0.2081 1410TIP3 H160804 5.978 7.905 3.128 0.9487 0.1882 0.2426 1410TIP3 H260805 5.973 8.034 3.206 0.5220 -0.2025 0.8694 1411TIP3 OH260806 2.582 4.517 4.320 0.0415 0.1261 -0.7029 1411TIP3 H160807 2.614 4.471 4.398 -1.5068 2.7766 1.6387 1411TIP3 H260808 2.661 4.556 4.282 0.6375 0.0081 0.3657 1412TIP3 OH260809 0.978 5.462 12.318 -0.3621 0.4661 0.1606 1412TIP3 H160810 1.030 5.382 12.332 0.4978 1.1832 1.2761 1412TIP3 H260811 1.027 5.511 12.253 0.3298 1.0917 1.1305 1413TIP3 OH260812 5.436 2.349 3.656 -0.3619 0.6650 -0.3150 1413TIP3 H160813 5.474 2.335 3.570 -1.4463 0.6801 -0.8090 1413TIP3 H260814 5.344 2.369 3.639 -0.7228 0.1146 0.8763 1414TIP3 OH260815 3.814 6.244 10.700 0.9362 0.1141 -0.1954 1414TIP3 H160816 3.825 6.307 10.628 0.3570 2.3430 1.5400 1414TIP3 H260817 3.883 6.266 10.762 -0.6108 0.5897 1.4564 1415TIP3 OH260818 9.341 9.520 3.118 1.2536 0.3363 -0.5853 1415TIP3 H160819 9.283 9.550 3.187 2.4041 3.1199 -0.6761 1415TIP3 H260820 9.376 9.437 3.150 -0.3864 0.1383 0.8369 1416TIP3 OH260821 6.707 3.934 8.912 -0.4222 0.5685 -0.4010 1416TIP3 H160822 6.798 3.925 8.941 -0.3810 -1.1569 -0.9348 1416TIP3 H260823 6.715 3.950 8.817 -0.6661 0.2851 -0.4705 1417TIP3 OH260824 10.184 8.767 10.174 0.2414 0.1548 -0.3722 1417TIP3 H160825 10.183 8.862 10.162 0.8768 0.3739 1.0039 1417TIP3 H260826 10.237 8.734 10.102 0.3771 0.8991 -0.6172 1418TIP3 OH260827 2.610 0.190 10.349 -0.0303 0.4561 0.7905 1418TIP3 H160828 2.574 0.261 10.296 -0.0394 1.0656 1.5990 1418TIP3 H260829 2.543 0.172 10.415 0.2400 0.1300 0.9805 1419TIP3 OH260830 1.357 11.887 3.891 -0.2178 -0.7912 -0.1832 1419TIP3 H160831 1.336 11.794 3.901 0.9007 -1.1156 -0.7873 1419TIP3 H260832 1.441 11.888 3.846 -1.0761 0.5318 -1.8271 1420TIP3 OH260833 9.553 11.765 1.678 -0.1901 -0.1952 -0.2706 1420TIP3 H160834 9.607 11.689 1.698 0.6568 0.3037 -0.6347 1420TIP3 H260835 9.592 11.803 1.599 -0.1816 1.0106 0.2918 1421TIP3 OH260836 4.917 6.603 0.340 -0.6938 0.1720 -0.2897 1421TIP3 H160837 4.913 6.549 0.262 2.9239 -1.6471 0.5782 1421TIP3 H260838 4.834 6.587 0.385 -1.3767 -1.4989 -2.0181 1422TIP3 OH260839 11.410 2.613 8.104 0.4400 0.3530 0.4421 1422TIP3 H160840 11.355 2.681 8.065 0.9275 0.5368 0.0600 1422TIP3 H260841 11.434 2.556 8.031 -0.9744 -0.9618 0.9619 1423TIP3 OH260842 5.269 5.884 3.095 0.1612 -0.3929 -0.5264 1423TIP3 H160843 5.342 5.877 3.156 0.7864 1.1936 -1.0689 1423TIP3 H260844 5.293 5.826 3.022 0.1505 -1.0493 -0.0200 1424TIP3 OH260845 8.674 6.653 3.708 -0.0599 0.3484 -0.4384 1424TIP3 H160846 8.620 6.725 3.674 -1.1002 -0.3081 -0.2396 1424TIP3 H260847 8.731 6.694 3.772 0.9429 1.3746 -1.9104 1425TIP3 OH260848 5.816 2.114 9.649 0.0526 -0.3527 -0.2029 1425TIP3 H160849 5.770 2.176 9.705 -3.1857 -0.3183 -2.5942 1425TIP3 H260850 5.815 2.032 9.698 1.7976 0.6986 1.7582 1426TIP3 OH260851 0.351 3.819 8.809 -0.1189 0.5170 -0.2769 1426TIP3 H160852 0.269 3.863 8.786 0.1539 1.2274 0.0462 1426TIP3 H260853 0.334 3.781 8.895 -0.1271 0.6198 -0.2328 1427TIP3 OH260854 10.000 1.042 8.960 0.1271 -0.3135 -0.1089 1427TIP3 H160855 10.055 1.101 9.011 0.3320 -0.8440 0.3009 1427TIP3 H260856 9.917 1.089 8.950 -0.9355 -1.2365 3.1020 1428TIP3 OH260857 5.441 9.424 12.857 -0.2945 -0.4181 -0.4696 1428TIP3 H160858 5.536 9.430 12.848 -0.1132 -2.5685 -0.4234 1428TIP3 H260859 5.421 9.333 12.837 -2.1077 -0.5322 1.5460 1429TIP3 OH260860 2.178 7.346 10.069 0.3608 -0.5325 -0.3950 1429TIP3 H160861 2.137 7.414 10.016 -0.4985 -1.0084 -0.3605 1429TIP3 H260862 2.149 7.366 10.159 1.2801 -0.1120 -0.1765 1430TIP3 OH260863 7.758 7.420 3.201 0.0240 -0.2565 -0.1870 1430TIP3 H160864 7.680 7.420 3.257 -0.2955 1.9576 -0.5432 1430TIP3 H260865 7.828 7.452 3.259 -0.3359 2.1833 -0.9646 1431TIP3 OH260866 1.202 9.923 11.270 -0.6579 -0.3556 -0.2254 1431TIP3 H160867 1.259 9.863 11.319 1.6867 0.1759 -2.1001 1431TIP3 H260868 1.143 9.866 11.221 2.1744 -1.4079 -2.7507 1432TIP3 OH260869 4.640 4.766 1.226 -0.5386 0.2439 0.3654 1432TIP3 H160870 4.700 4.701 1.190 -2.3277 -1.2830 0.0050 1432TIP3 H260871 4.685 4.850 1.212 2.3763 -0.9152 1.9220 1433TIP3 OH260872 9.926 0.062 8.920 -0.2921 0.4939 -0.3561 1433TIP3 H160873 9.887 -0.008 8.972 1.8526 0.5943 1.5300 1433TIP3 H260874 10.008 0.024 8.887 -0.4833 1.2165 -1.7258 1434TIP3 OH260875 8.069 7.550 10.886 -0.0779 0.6084 0.4991 1434TIP3 H160876 8.153 7.594 10.898 -0.7626 1.7908 1.1021 1434TIP3 H260877 8.090 7.473 10.832 1.6907 -0.1595 2.1784 1435TIP3 OH260878 5.861 4.064 11.027 -0.6204 0.4679 0.0181 1435TIP3 H160879 5.887 4.149 11.064 -0.5873 0.4243 0.0949 1435TIP3 H260880 5.930 4.004 11.054 -1.1673 0.1933 0.8324 1436TIP3 OH260881 6.587 7.649 12.605 0.2993 -0.1680 0.1621 1436TIP3 H160882 6.531 7.674 12.531 1.0423 0.4445 -0.2038 1436TIP3 H260883 6.607 7.556 12.589 0.3824 -0.0627 -0.3553 1437TIP3 OH260884 6.728 10.032 7.867 0.6461 -0.6067 0.2458 1437TIP3 H160885 6.746 10.103 7.928 -0.1944 -0.4174 0.2815 1437TIP3 H260886 6.716 9.955 7.923 0.6774 -0.5983 0.2635 1438TIP3 OH260887 9.387 9.305 4.437 -0.6811 -0.2952 -0.0608 1438TIP3 H160888 9.455 9.346 4.382 1.3572 -1.5943 1.3374 1438TIP3 H260889 9.327 9.376 4.458 1.1879 1.3674 0.0086 1439TIP3 OH260890 7.979 0.440 2.816 -0.3802 0.4322 0.3685 1439TIP3 H160891 8.039 0.380 2.771 -1.1499 -1.0260 1.1946 1439TIP3 H260892 7.969 0.514 2.756 2.1134 0.6751 0.1603 1440TIP3 OH260893 1.707 8.847 11.304 -0.2183 -0.2639 0.0632 1440TIP3 H160894 1.771 8.777 11.312 0.7783 0.6373 0.1562 1440TIP3 H260895 1.708 8.891 11.389 -1.7277 -0.8725 0.4172 1441TIP3 OH260896 7.701 11.237 1.382 -0.5459 -0.2544 0.6246 1441TIP3 H160897 7.690 11.331 1.391 -0.4951 -0.1417 -0.3137 1441TIP3 H260898 7.654 11.199 1.456 -1.2175 0.4836 0.5864 1442TIP3 OH260899 11.110 7.816 8.763 -0.8382 -0.1060 -0.0293 1442TIP3 H160900 11.037 7.855 8.810 -0.6748 0.2266 -0.0532 1442TIP3 H260901 11.128 7.876 8.691 -0.8936 -0.4638 -0.3441 1443TIP3 OH260902 7.493 9.363 9.817 -0.3136 0.0130 0.4616 1443TIP3 H160903 7.529 9.448 9.791 2.9028 -0.5586 2.4856 1443TIP3 H260904 7.506 9.307 9.740 2.8564 0.0397 0.8253 1444TIP3 OH260905 2.761 5.659 2.936 0.1949 -0.1380 -0.0073 1444TIP3 H160906 2.708 5.736 2.957 -0.5181 -0.3140 -1.1214 1444TIP3 H260907 2.797 5.677 2.849 0.3936 -0.8744 -0.0854 1445TIP3 OH260908 7.404 3.767 9.455 0.5588 -0.0410 -0.3953 1445TIP3 H160909 7.327 3.715 9.480 1.2914 -1.2849 -0.6394 1445TIP3 H260910 7.425 3.817 9.534 -0.8965 0.8681 -0.5377 1446TIP3 OH260911 3.783 0.319 3.247 0.7252 -0.6477 -0.2074 1446TIP3 H160912 3.830 0.235 3.242 0.1537 -1.0631 0.9505 1446TIP3 H260913 3.853 0.385 3.247 1.1592 -1.0611 -1.8236 1447TIP3 OH260914 8.352 4.294 11.190 -0.0062 0.1218 -0.4768 1447TIP3 H160915 8.440 4.325 11.172 -0.0170 0.0167 -0.7144 1447TIP3 H260916 8.307 4.299 11.106 -0.5174 1.0981 -0.1618 1448TIP3 OH260917 7.858 5.010 2.075 -0.3568 -0.3590 0.1617 1448TIP3 H160918 7.883 5.025 1.984 0.0193 1.3471 0.5051 1448TIP3 H260919 7.812 5.090 2.101 -4.6161 -2.5285 0.1778 1449TIP3 OH260920 10.548 7.434 9.172 0.2424 0.2775 0.8912 1449TIP3 H160921 10.480 7.453 9.106 1.0749 2.5223 0.5820 1449TIP3 H260922 10.593 7.357 9.138 0.0101 0.7932 -0.6903 1450TIP3 OH260923 1.450 5.961 1.908 -0.0381 0.6966 0.1027 1450TIP3 H160924 1.504 5.988 1.833 0.0097 1.6589 0.4820 1450TIP3 H260925 1.485 5.874 1.931 1.0253 1.0868 0.0313 1451TIP3 OH260926 1.158 2.347 12.373 -0.0619 -0.1124 0.6719 1451TIP3 H160927 1.227 2.296 12.331 -0.5993 0.4508 -1.0054 1451TIP3 H260928 1.079 2.294 12.359 -0.2350 0.0427 1.0672 1452TIP3 OH260929 9.773 3.567 9.482 -0.1895 -0.4121 0.0218 1452TIP3 H160930 9.682 3.594 9.487 0.0002 0.1014 0.8897 1452TIP3 H260931 9.811 3.592 9.567 0.6944 -0.8352 -0.2304 1453TIP3 OH260932 4.553 10.224 4.407 0.1462 0.0216 0.4204 1453TIP3 H160933 4.585 10.163 4.340 0.4729 -1.9432 2.2671 1453TIP3 H260934 4.459 10.231 4.391 0.5640 1.6551 -1.7827 1454TIP3 OH260935 0.168 3.597 2.972 0.4516 -0.3212 -0.0062 1454TIP3 H160936 0.156 3.510 2.935 1.3761 0.2532 -1.7468 1454TIP3 H260937 0.084 3.641 2.958 0.6494 -0.2561 -1.0525 1455TIP3 OH260938 7.971 6.781 0.301 -0.2391 0.0721 -0.2463 1455TIP3 H160939 7.980 6.762 0.394 2.7939 -1.3683 -0.7329 1455TIP3 H260940 7.972 6.877 0.296 0.4691 0.1596 1.1222 1456TIP3 OH260941 7.530 3.466 11.245 -0.3088 -0.2006 -0.2387 1456TIP3 H160942 7.609 3.412 11.241 -0.1868 -0.1361 0.8909 1456TIP3 H260943 7.485 3.437 11.324 -0.2131 1.3544 0.4330 1457TIP3 OH260944 11.265 11.836 12.126 -0.1811 -0.1174 -0.6090 1457TIP3 H160945 11.227 11.807 12.043 0.0454 -0.6859 -0.5137 1457TIP3 H260946 11.350 11.792 12.130 0.8646 1.7116 -1.1988 1458TIP3 OH260947 0.714 4.301 12.613 -0.1807 -0.2501 -0.0721 1458TIP3 H160948 0.802 4.338 12.599 -0.1669 -0.3852 -0.3447 1458TIP3 H260949 0.714 4.220 12.561 -0.1476 -0.7318 0.6594 1459TIP3 OH260950 7.925 5.415 12.110 -0.4912 0.4191 -0.1000 1459TIP3 H160951 7.991 5.361 12.066 0.7116 1.2428 0.6121 1459TIP3 H260952 7.908 5.370 12.193 -1.6060 -0.3288 -0.7237 1460TIP3 OH260953 0.469 0.515 9.298 0.4428 -0.2631 0.6438 1460TIP3 H160954 0.387 0.565 9.309 0.6226 0.3085 -0.4677 1460TIP3 H260955 0.534 0.566 9.347 0.5565 0.4562 -0.2146 1461TIP3 OH260956 1.406 4.159 0.261 0.2423 0.1831 0.2684 1461TIP3 H160957 1.422 4.069 0.233 -0.2649 0.0028 0.5435 1461TIP3 H260958 1.312 4.171 0.250 0.3506 0.7908 -0.0745 1462TIP3 OH260959 1.072 1.622 3.514 0.0689 -0.2504 0.4126 1462TIP3 H160960 1.068 1.540 3.465 0.2327 0.5913 -1.0696 1462TIP3 H260961 1.111 1.598 3.598 2.1277 -1.3351 -0.7792 1463TIP3 OH260962 10.304 8.541 11.054 0.3163 0.3747 -0.4622 1463TIP3 H160963 10.247 8.483 11.105 0.2786 0.4709 -0.3948 1463TIP3 H260964 10.344 8.484 10.989 -0.3498 0.4216 -0.9252 1464TIP3 OH260965 8.558 9.574 11.907 0.8472 -0.4538 -0.3419 1464TIP3 H160966 8.647 9.542 11.925 1.1991 0.3312 -0.6238 1464TIP3 H260967 8.520 9.508 11.849 2.3524 0.6804 -2.8085 1465TIP3 OH260968 0.861 3.141 0.627 0.2181 -0.2925 -0.8239 1465TIP3 H160969 0.853 3.093 0.545 0.5148 -0.4578 -0.7548 1465TIP3 H260970 0.901 3.079 0.688 -0.2836 -0.2693 -0.4677 1466TIP3 OH260971 0.466 0.365 10.048 -0.0132 -0.3296 0.3625 1466TIP3 H160972 0.416 0.329 10.121 2.7376 -2.8209 1.2118 1466TIP3 H260973 0.519 0.291 10.017 1.4655 1.5523 -1.8724 1467TIP3 OH260974 3.359 4.449 1.483 -0.3514 -0.2916 0.0880 1467TIP3 H160975 3.399 4.407 1.407 1.1965 -0.6342 1.0271 1467TIP3 H260976 3.373 4.543 1.468 -0.9625 -0.2934 -0.5172 1468TIP3 OH260977 5.761 4.992 3.651 0.0121 0.7950 0.1784 1468TIP3 H160978 5.837 4.973 3.596 -0.3552 -0.1612 -0.0189 1468TIP3 H260979 5.797 5.008 3.738 0.3256 -1.7780 0.5919 1469TIP3 OH260980 8.937 5.721 11.574 -0.4797 0.4325 0.2833 1469TIP3 H160981 8.957 5.723 11.668 -3.6226 0.6584 1.0648 1469TIP3 H260982 8.901 5.633 11.560 0.3809 0.2403 -0.8542 1470TIP3 OH260983 1.921 11.471 4.610 -0.0685 0.9322 -0.4024 1470TIP3 H160984 1.883 11.392 4.571 -0.8014 1.4277 -0.7249 1470TIP3 H260985 1.859 11.540 4.587 1.8971 2.1401 -2.4819 1471TIP3 OH260986 4.571 1.464 3.574 0.3288 -0.1400 -0.0682 1471TIP3 H160987 4.585 1.528 3.504 0.2494 -1.2371 -1.1084 1471TIP3 H260988 4.652 1.466 3.625 -0.5676 2.5613 1.4311 1472TIP3 OH260989 4.737 3.526 3.324 -0.1491 -0.4023 0.0829 1472TIP3 H160990 4.832 3.533 3.314 -0.1581 2.1937 1.1183 1472TIP3 H260991 4.715 3.592 3.390 -2.4470 -2.4140 1.4955 1473TIP3 OH260992 4.861 5.332 10.702 0.5981 0.0034 0.4722 1473TIP3 H160993 4.900 5.360 10.619 -0.5091 -1.5506 -0.6218 1473TIP3 H260994 4.916 5.259 10.731 -0.4800 -1.1349 -0.2489 1474TIP3 OH260995 7.746 9.223 11.713 -0.1105 -0.4389 -0.4378 1474TIP3 H160996 7.788 9.145 11.750 1.4024 1.0878 1.2583 1474TIP3 H260997 7.811 9.258 11.652 -0.8626 -0.5803 -1.3426 1475TIP3 OH260998 9.219 0.959 12.549 0.6122 -0.3946 0.3336 1475TIP3 H160999 9.175 0.878 12.522 -1.9121 0.6650 0.9109 1475TIP3 H261000 9.306 0.932 12.576 0.0044 -2.8380 0.0705 1476TIP3 OH261001 0.661 7.225 2.942 -0.6077 -0.9738 -0.8498 1476TIP3 H161002 0.698 7.236 2.855 -0.5881 2.4657 -0.5389 1476TIP3 H261003 0.582 7.280 2.942 0.0387 0.0965 1.5800 1477TIP3 OH261004 11.218 6.153 2.965 0.2649 -0.1394 0.6026 1477TIP3 H161005 11.304 6.132 3.002 0.7772 -1.1061 -1.0122 1477TIP3 H261006 11.196 6.076 2.912 -1.3667 0.3219 0.5701 1478TIP3 OH261007 10.662 11.554 2.315 -0.6367 0.3638 0.5169 1478TIP3 H161008 10.647 11.601 2.233 1.1658 0.2314 0.0689 1478TIP3 H261009 10.610 11.474 2.305 -1.3351 0.8590 0.0055 1479TIP3 OH261010 1.253 10.001 10.778 0.3544 -0.1608 0.0456 1479TIP3 H161011 1.319 10.063 10.746 0.1636 -0.8411 -1.7380 1479TIP3 H261012 1.170 10.049 10.773 0.1204 -0.7029 -1.9070 1480TIP3 OH261013 3.780 9.660 10.309 -0.1925 0.3641 0.0934 1480TIP3 H161014 3.850 9.646 10.373 0.0808 1.4138 0.0384 1480TIP3 H261015 3.701 9.627 10.352 -0.5022 3.2981 2.0592 1481TIP3 OH261016 10.364 0.544 4.541 0.5310 -0.2485 0.1607 1481TIP3 H161017 10.414 0.584 4.470 1.1997 -1.8235 -0.3019 1481TIP3 H261018 10.428 0.491 4.589 -0.3059 -0.7255 0.7828 1482TIP3 OH261019 0.052 3.587 7.601 0.5932 -0.0340 -0.1817 1482TIP3 H161020 0.086 3.497 7.609 -2.5166 -1.3106 -0.0977 1482TIP3 H261021 0.064 3.608 7.509 1.5113 -0.4421 -0.1707 1483TIP3 OH261022 7.208 5.327 12.917 -0.3440 0.2708 -0.6498 1483TIP3 H161023 7.136 5.390 12.918 0.2153 0.9367 0.4465 1483TIP3 H261024 7.167 5.243 12.900 -1.2188 0.8094 -1.2808 1484TIP3 OH261025 5.820 4.040 12.768 -0.8128 0.3445 -0.3332 1484TIP3 H161026 5.865 3.964 12.806 -1.0260 0.3318 -0.1050 1484TIP3 H261027 5.784 4.007 12.686 -1.6150 -0.0343 0.1580 1485TIP3 OH261028 7.222 7.365 3.860 -0.2368 -0.2919 -0.2969 1485TIP3 H161029 7.184 7.347 3.774 1.8602 -2.3357 -0.9094 1485TIP3 H261030 7.301 7.415 3.841 0.0299 -0.4159 0.4762 1486TIP3 OH261031 1.420 10.127 9.500 -0.4393 -0.5015 0.1969 1486TIP3 H161032 1.453 10.147 9.588 0.9819 0.4078 -0.4921 1486TIP3 H261033 1.498 10.097 9.452 -1.5247 -2.7011 -0.2944 1487TIP3 OH261034 1.148 10.977 3.274 0.0066 -0.1561 -0.0261 1487TIP3 H161035 1.054 10.985 3.292 -0.3657 -1.1934 -1.3630 1487TIP3 H261036 1.174 11.065 3.246 -0.3625 0.3373 1.0948 1488TIP3 OH261037 11.205 6.869 8.706 -0.2979 -0.0780 -0.2334 1488TIP3 H161038 11.122 6.913 8.724 0.4359 0.4493 2.3546 1488TIP3 H261039 11.271 6.938 8.714 0.7070 -1.1896 2.0070 1489TIP3 OH261040 11.344 1.315 9.007 0.3649 -0.2875 -0.3495 1489TIP3 H161041 11.315 1.361 8.928 1.0754 -1.1216 -1.1061 1489TIP3 H261042 11.362 1.385 9.070 -1.0042 0.3534 -0.6228 1490TIP3 OH261043 2.822 5.244 9.739 0.3052 -0.0183 0.5734 1490TIP3 H161044 2.812 5.337 9.719 0.2221 0.0907 1.0926 1490TIP3 H261045 2.780 5.199 9.666 -0.8612 0.3852 0.9638 1491TIP3 OH261046 3.735 7.058 1.824 -0.0709 0.2412 0.3108 1491TIP3 H161047 3.721 7.150 1.847 -1.7843 -0.0208 0.4526 1491TIP3 H261048 3.647 7.022 1.812 0.5700 -1.3079 -0.0740 1492TIP3 OH261049 5.876 6.821 2.221 0.0448 -0.0393 0.3905 1492TIP3 H161050 5.804 6.883 2.211 0.0930 0.0779 0.7628 1492TIP3 H261051 5.917 6.845 2.304 1.6931 1.1254 -0.7145 1493TIP3 OH261052 7.967 8.227 0.878 0.6377 -0.4086 0.5099 1493TIP3 H161053 7.931 8.231 0.790 0.8718 0.2054 0.4411 1493TIP3 H261054 7.893 8.247 0.936 0.8360 0.7631 0.3735 1494TIP3 OH261055 4.514 -0.018 11.130 0.0250 0.2032 -0.1225 1494TIP3 H161056 4.540 -0.035 11.221 0.1223 1.6460 0.1416 1494TIP3 H261057 4.560 0.062 11.107 -0.5780 0.2527 -1.2173 1495TIP3 OH261058 4.213 4.073 3.244 -0.4409 -0.3342 -0.3043 1495TIP3 H161059 4.265 4.035 3.315 -0.7641 -1.4712 -0.6590 1495TIP3 H261060 4.131 4.023 3.244 -0.5827 -0.1258 -1.2458 1496TIP3 OH261061 7.130 2.941 11.966 -0.3305 0.5775 -0.1854 1496TIP3 H161062 7.119 2.846 11.953 -0.2885 0.4272 0.8015 1496TIP3 H261063 7.047 2.969 12.004 0.7922 0.3362 2.6101 1497TIP3 OH261064 2.295 1.902 10.806 0.2901 0.6211 0.0681 1497TIP3 H161065 2.330 1.986 10.838 -1.5368 1.9088 -1.1278 1497TIP3 H261066 2.239 1.871 10.877 -0.4678 1.3671 -0.1824 1498TIP3 OH261067 8.909 6.752 1.528 0.6943 0.0763 0.1147 1498TIP3 H161068 8.986 6.695 1.523 -0.1541 -1.0236 -1.2920 1498TIP3 H261069 8.874 6.754 1.438 -0.7753 0.7511 0.6577 1499TIP3 OH261070 6.261 7.494 12.347 -0.0961 -0.0625 0.1867 1499TIP3 H161071 6.316 7.572 12.346 -0.6592 0.3585 -1.3563 1499TIP3 H261072 6.185 7.518 12.399 -0.3710 0.5169 -0.4621 1500TIP3 OH261073 5.898 11.717 2.152 0.1601 0.1568 0.1243 1500TIP3 H161074 5.933 11.801 2.124 1.6809 -0.2163 0.8359 1500TIP3 H261075 5.971 11.656 2.143 -0.4859 -0.7824 1.0231 1501TIP3 OH261076 2.815 9.614 11.486 -0.1789 0.5907 -0.3433 1501TIP3 H161077 2.905 9.601 11.455 0.3446 1.2248 0.8266 1501TIP3 H261078 2.763 9.549 11.438 1.0247 -0.2959 -0.4873 1502TIP3 OH261079 11.348 11.494 11.795 0.6271 0.0631 -0.3482 1502TIP3 H161080 11.392 11.440 11.860 0.9239 -0.1214 -0.6971 1502TIP3 H261081 11.387 11.467 11.711 0.5792 0.6161 -0.5521 1503TIP3 OH261082 9.316 10.806 8.170 0.0493 -0.2167 0.1776 1503TIP3 H161083 9.222 10.815 8.155 -0.2313 -1.2870 1.1159 1503TIP3 H261084 9.357 10.848 8.094 -1.1230 2.5438 0.9360 1504TIP3 OH261085 9.893 11.828 0.695 -0.0775 -0.2667 0.4125 1504TIP3 H161086 9.895 11.767 0.621 -0.6078 -1.6095 1.4667 1504TIP3 H261087 9.978 11.871 0.692 0.1582 -0.7647 -0.5959 1505TIP3 OH261088 9.969 8.472 12.730 -0.0378 0.0377 -0.4270 1505TIP3 H161089 10.058 8.457 12.699 -0.8398 -1.1592 -2.3324 1505TIP3 H261090 9.956 8.407 12.799 0.5543 0.2306 -0.1255 1506TIP3 OH261091 3.063 11.432 3.869 0.0738 -0.0440 0.0807 1506TIP3 H161092 3.107 11.481 3.938 0.1591 0.4398 -0.3100 1506TIP3 H261093 3.015 11.362 3.915 0.4455 0.0313 0.5878 1507TIP3 OH261094 8.365 8.607 3.403 0.0232 -0.2575 0.1037 1507TIP3 H161095 8.302 8.678 3.392 2.6799 2.0171 -1.4627 1507TIP3 H261096 8.377 8.572 3.314 1.6486 0.0187 0.1915 1508TIP3 OH261097 0.372 8.597 9.470 -0.7728 0.3360 0.3734 1508TIP3 H161098 0.403 8.685 9.489 1.0382 0.0118 -0.8787 1508TIP3 H261099 0.400 8.545 9.546 2.5232 -0.0741 -0.9727 1509TIP3 OH261100 8.388 11.017 3.181 0.0407 0.4851 -0.1257 1509TIP3 H161101 8.482 11.032 3.188 -0.0786 1.8362 -1.0723 1509TIP3 H261102 8.353 11.043 3.267 0.5905 -0.6437 0.4491 1510TIP3 OH261103 9.705 1.506 9.590 0.7198 -0.2424 0.2033 1510TIP3 H161104 9.612 1.509 9.571 1.3627 -0.1071 -3.5762 1510TIP3 H261105 9.709 1.495 9.685 -3.1200 -1.7292 0.3802 1511TIP3 OH261106 6.476 6.723 12.835 -0.0880 0.3536 0.9618 1511TIP3 H161107 6.565 6.693 12.816 -0.3699 -0.4530 0.8576 1511TIP3 H261108 6.423 6.684 12.765 -0.4395 1.3226 0.6695 1512TIP3 OH261109 3.712 5.542 9.194 -0.1847 0.2165 0.0510 1512TIP3 H161110 3.713 5.512 9.103 -0.2151 1.0571 -0.2362 1512TIP3 H261111 3.693 5.463 9.245 -0.7651 -0.1510 -0.7112 1513TIP3 OH261112 3.441 8.576 10.430 -0.4835 -0.0369 -0.5900 1513TIP3 H161113 3.536 8.584 10.434 -0.6403 2.4489 0.4735 1513TIP3 H261114 3.418 8.523 10.507 -0.0267 0.8404 0.1784 1514TIP3 OH261115 2.474 10.493 4.024 0.0258 0.0615 0.1412 1514TIP3 H161116 2.527 10.447 3.958 1.3624 1.0568 0.4782 1514TIP3 H261117 2.387 10.455 4.015 1.0561 -2.5550 0.4318 1515TIP3 OH261118 1.361 0.474 2.048 0.1928 -0.4498 -0.4347 1515TIP3 H161119 1.313 0.398 2.080 -0.3713 -0.5604 -1.5039 1515TIP3 H261120 1.345 0.542 2.114 0.3147 -1.0988 0.2868 1516TIP3 OH261121 7.065 9.222 1.557 1.1566 0.3495 -0.9054 1516TIP3 H161122 7.034 9.310 1.580 0.9827 0.1563 -0.3949 1516TIP3 H261123 6.989 9.180 1.517 0.7249 -0.1346 0.3737 1517TIP3 OH261124 11.849 3.916 2.034 -0.7476 -0.2711 -0.6036 1517TIP3 H161125 11.928 3.961 2.063 -0.4191 -0.8709 -0.5480 1517TIP3 H261126 11.868 3.890 1.944 0.5119 -3.3945 0.4132 1518TIP3 OH261127 11.028 2.428 8.956 -0.6157 0.5717 -0.1772 1518TIP3 H161128 11.100 2.369 8.935 -0.7438 1.0774 -2.2948 1518TIP3 H261129 10.989 2.449 8.871 -3.0558 0.5940 0.8609 1519TIP3 OH261130 0.586 7.909 0.054 -0.6274 -0.3747 0.5133 1519TIP3 H161131 0.492 7.925 0.041 -0.5865 -0.7219 -0.2767 1519TIP3 H261132 0.601 7.823 0.016 -0.2190 -0.8911 1.7812 1520TIP3 OH261133 3.266 7.734 0.114 -0.9555 0.2761 -0.5286 1520TIP3 H161134 3.292 7.798 0.048 -0.0889 0.7990 0.2937 1520TIP3 H261135 3.338 7.671 0.115 -0.0664 1.2589 1.1619 1521TIP3 OH261136 10.685 1.798 9.286 0.4771 0.2722 -0.2788 1521TIP3 H161137 10.762 1.814 9.340 1.3913 -0.7675 -1.2028 1521TIP3 H261138 10.683 1.871 9.224 0.0387 0.9064 0.4712 1522TIP3 OH261139 11.359 11.668 0.385 -0.2069 -0.0481 -0.1848 1522TIP3 H161140 11.323 11.748 0.423 1.9054 1.5317 -1.3344 1522TIP3 H261141 11.330 11.669 0.294 0.9751 0.1823 -0.5759 1523TIP3 OH261142 2.970 2.559 12.038 -0.1532 0.6547 -0.2824 1523TIP3 H161143 3.018 2.476 12.031 1.1609 1.1031 2.1286 1523TIP3 H261144 2.906 2.544 12.108 0.5412 1.8180 0.6409 1524TIP3 OH261145 6.652 8.559 8.848 -0.2491 0.3778 0.1283 1524TIP3 H161146 6.691 8.643 8.825 -1.5689 1.3105 1.1344 1524TIP3 H261147 6.687 8.539 8.935 1.6771 -1.1968 -0.9229 1525TIP3 OH261148 4.495 1.252 1.059 0.3160 0.2901 0.2683 1525TIP3 H161149 4.413 1.292 1.088 1.1714 -0.2448 3.8492 1525TIP3 H261150 4.556 1.325 1.049 -0.0964 0.5200 -0.6713 1526TIP3 OH261151 0.276 4.278 9.349 -0.4652 -0.3005 0.8227 1526TIP3 H161152 0.266 4.227 9.269 -0.9655 0.8827 0.1094 1526TIP3 H261153 0.354 4.241 9.391 0.0499 -0.6751 -0.4129 1527TIP3 OH261154 5.275 1.021 9.398 -0.1788 -0.3199 -0.1005 1527TIP3 H161155 5.249 1.008 9.489 1.8556 1.1887 0.7853 1527TIP3 H261156 5.362 0.980 9.392 0.0420 0.2621 -1.1433 1528TIP3 OH261157 9.530 7.046 12.576 0.2457 -0.3648 -0.1268 1528TIP3 H161158 9.487 6.960 12.578 2.6137 -1.6277 1.0149 1528TIP3 H261159 9.623 7.026 12.564 0.7264 2.1553 -1.3001 1529TIP3 OH261160 3.323 2.116 0.300 -0.3567 0.0400 -0.3366 1529TIP3 H161161 3.310 2.030 0.340 1.1179 0.8352 2.0773 1529TIP3 H261162 3.392 2.103 0.235 -1.6563 -0.9631 -1.5804 1530TIP3 OH261163 4.044 1.704 1.716 0.0293 0.2355 -0.4887 1530TIP3 H161164 4.015 1.763 1.646 0.0899 -1.1276 -1.7367 1530TIP3 H261165 4.025 1.751 1.797 -4.1840 0.2135 -1.2057 1531TIP3 OH261166 5.874 5.662 8.919 0.2794 0.1354 -0.4359 1531TIP3 H161167 5.949 5.673 8.860 0.3367 1.0153 -0.2168 1531TIP3 H261168 5.901 5.706 9.000 0.5408 -1.7731 0.5767 1532TIP3 OH261169 2.285 11.508 9.356 -0.1750 -0.3372 -0.8137 1532TIP3 H161170 2.355 11.496 9.419 -1.1123 -0.7988 0.1711 1532TIP3 H261171 2.330 11.524 9.273 1.1542 -3.0032 -0.7118 1533TIP3 OH261172 0.005 6.285 11.107 -0.2725 0.1707 -0.0397 1533TIP3 H161173 0.065 6.214 11.131 -2.3966 -1.0884 2.0458 1533TIP3 H261174 0.046 6.364 11.140 1.0249 -0.3925 -0.2386 1534TIP3 OH261175 10.218 5.287 11.743 -0.5871 -1.0965 0.0102 1534TIP3 H161176 10.206 5.374 11.705 -0.0202 -0.5011 1.1249 1534TIP3 H261177 10.289 5.248 11.692 0.4095 -0.1736 0.6436 1535TIP3 OH261178 0.943 2.093 9.303 0.0798 0.2410 -0.2372 1535TIP3 H161179 1.030 2.112 9.266 0.3803 2.5490 1.4056 1535TIP3 H261180 0.961 2.048 9.385 0.0687 3.5695 1.7821 1536TIP3 OH261181 2.038 7.085 12.881 -0.4796 0.1318 0.1352 1536TIP3 H161182 2.089 7.166 12.871 -1.5686 1.4915 3.8061 1536TIP3 H261183 2.058 7.057 12.970 -0.4906 -3.5043 -0.8825 1537TIP3 OH261184 9.736 4.349 11.693 0.7804 -0.5255 -0.0045 1537TIP3 H161185 9.657 4.402 11.676 -0.6436 -2.1143 1.2770 1537TIP3 H261186 9.785 4.400 11.757 1.7209 1.2763 -2.0242 1538TIP3 OH261187 7.004 3.599 2.715 0.0991 -0.2271 0.0100 1538TIP3 H161188 6.914 3.604 2.748 0.0169 -0.2978 -0.1976 1538TIP3 H261189 6.994 3.563 2.627 0.2055 1.1197 -0.5619 1539TIP3 OH261190 1.770 7.925 0.003 -0.0095 0.2766 -0.1508 1539TIP3 H161191 1.698 7.987 0.005 -1.0546 -0.8474 -1.0332 1539TIP3 H261192 1.790 7.907 0.095 -0.4837 1.0167 0.0970 1540TIP3 OH261193 3.165 7.489 12.832 -0.1634 0.3241 -0.2225 1540TIP3 H161194 3.135 7.504 12.921 1.5770 0.2434 0.3986 1540TIP3 H261195 3.123 7.558 12.780 -0.1973 1.1348 0.8684 1541TIP3 OH261196 7.318 6.181 8.043 0.0733 0.1383 0.0714 1541TIP3 H161197 7.283 6.249 7.986 0.2991 -1.3554 -1.9676 1541TIP3 H261198 7.244 6.122 8.059 0.4908 -0.4938 -0.3032 1542TIP3 OH261199 11.188 9.094 10.959 0.1700 0.2218 0.1002 1542TIP3 H161200 11.193 9.190 10.956 0.9790 0.1505 -1.1748 1542TIP3 H261201 11.099 9.074 10.929 0.1537 0.5591 -0.0828 1543TIP3 OH261202 11.287 7.092 11.293 -0.1366 1.2178 0.1252 1543TIP3 H161203 11.192 7.104 11.302 -0.3521 -0.2478 0.0945 1543TIP3 H261204 11.322 7.115 11.379 -0.7624 -0.2068 0.7811 1544TIP3 OH261205 8.268 7.528 0.627 0.1119 0.0636 0.1671 1544TIP3 H161206 8.361 7.506 0.631 0.1009 -0.2627 -1.1505 1544TIP3 H261207 8.262 7.614 0.668 0.9670 0.0218 0.3974 1545TIP3 OH261208 9.496 4.391 0.010 -0.5494 0.4441 0.1872 1545TIP3 H161209 9.434 4.318 0.003 2.3684 -2.1197 -1.7256 1545TIP3 H261210 9.544 4.375 0.091 1.8316 -1.5410 -1.4271 1546TIP3 OH261211 4.820 9.074 4.113 0.2907 -0.2182 -0.0906 1546TIP3 H161212 4.858 9.134 4.177 0.9809 -0.8143 0.0823 1546TIP3 H261213 4.762 9.128 4.060 -1.0886 0.0953 1.6683 1547TIP3 OH261214 5.376 6.297 3.800 -0.5055 -0.0995 0.1276 1547TIP3 H161215 5.467 6.296 3.770 -0.4613 -0.2186 0.2635 1547TIP3 H261216 5.376 6.239 3.877 -0.8057 -0.5319 -0.1932 1548TIP3 OH261217 5.095 2.648 4.809 0.6352 0.1033 -0.1514 1548TIP3 H161218 5.103 2.587 4.736 0.5827 0.0017 -0.0726 1548TIP3 H261219 5.127 2.599 4.885 0.9097 0.2885 -0.1494 1549TIP3 OH261220 8.532 4.044 9.326 0.4932 0.2346 -0.5374 1549TIP3 H161221 8.625 4.066 9.328 0.1503 1.8213 1.5259 1549TIP3 H261222 8.529 3.953 9.298 2.6971 0.0685 -0.3674 1550TIP3 OH261223 1.433 5.006 10.156 0.4396 -0.3603 0.3616 1550TIP3 H161224 1.353 5.053 10.181 -0.5423 -1.2133 -1.0572 1550TIP3 H261225 1.484 5.071 10.107 0.2133 -0.0724 0.5026 1551TIP3 OH261226 4.412 2.797 12.197 0.2756 -0.0743 0.3051 1551TIP3 H161227 4.486 2.857 12.200 -1.2748 1.9075 2.7647 1551TIP3 H261228 4.452 2.710 12.192 2.6230 1.0069 -2.5838 1552TIP3 OH261229 9.010 5.663 2.089 0.1316 -0.2101 -0.3054 1552TIP3 H161230 8.935 5.614 2.054 0.1592 -0.5706 0.1331 1552TIP3 H261231 8.973 5.746 2.117 -0.9123 -1.7198 3.4082 1553TIP3 OH261232 7.424 1.658 11.855 0.5297 0.1868 -0.3064 1553TIP3 H161233 7.388 1.689 11.772 -0.1663 -0.5214 -0.2775 1553TIP3 H261234 7.481 1.729 11.885 -0.4446 1.1027 -0.6051 1554TIP3 OH261235 5.581 7.510 2.811 -0.1238 -0.7890 0.7361 1554TIP3 H161236 5.629 7.447 2.864 -0.6541 -1.6915 0.1649 1554TIP3 H261237 5.629 7.514 2.728 1.9077 2.1339 1.8783 1555TIP3 OH261238 11.504 3.094 8.712 0.3496 0.2138 -0.1313 1555TIP3 H161239 11.420 3.114 8.671 -0.3169 -0.2853 0.9573 1555TIP3 H261240 11.495 3.123 8.802 1.5011 0.5271 -0.0995 1556TIP3 OH261241 10.432 10.694 2.064 0.0605 -0.3861 -0.0235 1556TIP3 H161242 10.353 10.667 2.017 0.4030 0.0955 -0.9014 1556TIP3 H261243 10.445 10.626 2.130 -1.3689 -0.1971 0.4707 1557TIP3 OH261244 5.447 6.769 9.994 -0.0880 0.2887 -0.4588 1557TIP3 H161245 5.424 6.676 9.995 -0.9891 0.4960 0.4660 1557TIP3 H261246 5.492 6.784 10.077 1.0466 0.4661 -1.0832 1558TIP3 OH261247 3.225 1.460 7.980 0.0979 -0.3080 -0.3608 1558TIP3 H161248 3.262 1.373 7.993 1.9665 0.3406 -1.0169 1558TIP3 H261249 3.134 1.444 7.957 0.9042 -2.2304 -2.6221 1559TIP3 OH261250 3.270 5.188 2.394 -0.2005 0.3968 0.1087 1559TIP3 H161251 3.352 5.237 2.386 -0.6539 1.3307 0.8818 1559TIP3 H261252 3.240 5.206 2.483 -0.8543 -0.5702 0.1006 1560TIP3 OH261253 0.713 3.106 0.951 -0.4600 0.3198 -0.2145 1560TIP3 H161254 0.760 3.140 0.874 -0.0893 1.4505 0.4933 1560TIP3 H261255 0.688 3.184 1.000 0.0726 -0.4042 1.2590 1561TIP3 OH261256 9.782 8.262 4.762 0.4256 -0.0323 -0.3298 1561TIP3 H161257 9.829 8.249 4.845 0.4413 0.5941 -0.2370 1561TIP3 H261258 9.814 8.192 4.705 -0.2831 -1.0604 0.4899 1562TIP3 OH261259 7.525 11.453 12.375 -0.2126 0.1170 -0.3510 1562TIP3 H161260 7.590 11.420 12.437 -0.4417 -1.0885 -0.7388 1562TIP3 H261261 7.536 11.548 12.378 1.2636 -0.0403 -0.0928 1563TIP3 OH261262 8.470 4.424 1.684 -0.2943 0.0296 0.2073 1563TIP3 H161263 8.405 4.479 1.728 -1.8148 -0.5811 -1.1898 1563TIP3 H261264 8.501 4.476 1.611 -0.5739 -0.3744 -0.2013 1564TIP3 OH261265 6.183 0.519 1.414 0.2073 -0.3986 0.3242 1564TIP3 H161266 6.118 0.549 1.477 0.0068 -1.4088 0.6053 1564TIP3 H261267 6.139 0.526 1.329 0.5276 1.1061 0.2459 1565TIP3 OH261268 9.691 7.173 2.321 -0.1069 0.3038 0.4180 1565TIP3 H161269 9.674 7.085 2.286 0.0087 -0.0010 1.1148 1565TIP3 H261270 9.642 7.176 2.403 -1.6445 1.5730 -0.4957 1566TIP3 OH261271 9.424 3.649 8.886 0.0887 0.5243 -0.2720 1566TIP3 H161272 9.520 3.653 8.887 0.1468 -0.1647 -1.5091 1566TIP3 H261273 9.401 3.621 8.975 1.2260 -2.2234 -0.7366 1567TIP3 OH261274 8.399 4.762 2.428 -0.6810 -0.1601 0.0541 1567TIP3 H161275 8.355 4.688 2.387 -1.0603 0.4798 -0.7132 1567TIP3 H261276 8.339 4.836 2.418 0.6310 0.8020 -1.2457 1568TIP3 OH261277 3.919 2.632 11.301 0.2792 -0.4058 -0.5451 1568TIP3 H161278 3.872 2.654 11.382 1.7065 -3.1333 1.1804 1568TIP3 H261279 3.850 2.603 11.241 -0.6128 -0.8743 0.6632 1569TIP3 OH261280 2.633 10.192 4.616 0.0786 -0.4059 -0.5769 1569TIP3 H161281 2.572 10.249 4.663 0.5024 -0.9661 0.7017 1569TIP3 H261282 2.637 10.112 4.668 -1.9825 -2.4861 -3.3142 1570TIP3 OH261283 6.242 0.872 1.957 0.1041 0.0626 0.3715 1570TIP3 H161284 6.222 0.891 2.049 1.6172 1.5859 0.4286 1570TIP3 H261285 6.221 0.953 1.911 0.3106 -0.3603 -0.4739 1571TIP3 OH261286 4.027 1.870 9.226 -0.1395 0.2698 -0.0877 1571TIP3 H161287 3.938 1.840 9.208 -0.1800 0.5392 -0.3677 1571TIP3 H261288 4.039 1.944 9.166 1.2726 -1.4985 -2.1573 1572TIP3 OH261289 2.588 0.678 0.993 1.0863 0.3725 0.5518 1572TIP3 H161290 2.496 0.690 0.968 1.3278 0.1862 -0.4906 1572TIP3 H261291 2.595 0.715 1.081 0.7319 3.4395 -0.5860 1573TIP3 OH261292 0.909 11.665 11.011 -0.2804 0.8660 -1.0021 1573TIP3 H161293 0.879 11.622 11.091 -0.7706 0.6792 -1.2821 1573TIP3 H261294 0.876 11.754 11.016 -2.0643 0.2985 -1.9262 1574TIP3 OH261295 0.987 10.250 9.663 -0.9361 0.0125 -0.6083 1574TIP3 H161296 0.959 10.338 9.688 -0.5481 -0.0938 0.2326 1574TIP3 H261297 0.905 10.202 9.648 -1.1615 0.3032 -0.3182 1575TIP3 OH261298 10.744 2.197 12.870 -0.3746 -0.4254 -0.2338 1575TIP3 H161299 10.780 2.112 12.846 -0.3807 0.1450 -2.4985 1575TIP3 H261300 10.814 2.259 12.849 -1.5993 0.4272 -2.0631 1576TIP3 OH261301 0.916 3.076 3.263 0.5831 -0.3756 0.3327 1576TIP3 H161302 0.973 3.131 3.209 -0.3134 -1.0632 -1.4029 1576TIP3 H261303 0.976 3.015 3.307 1.3123 -0.0382 -0.1795 1577TIP3 OH261304 2.551 3.096 3.160 0.1913 -0.0862 1.0298 1577TIP3 H161305 2.528 3.007 3.133 2.6301 -0.6110 0.5173 1577TIP3 H261306 2.639 3.110 3.127 -0.5793 3.0405 -0.0675 1578TIP3 OH261307 8.441 10.116 11.486 -0.4016 -0.0773 0.6483 1578TIP3 H161308 8.410 10.074 11.566 -0.2735 0.1984 0.8447 1578TIP3 H261309 8.373 10.179 11.463 0.1282 0.7275 1.2369 1579TIP3 OH261310 11.285 4.301 2.757 -0.0054 -0.9708 -0.1039 1579TIP3 H161311 11.198 4.288 2.719 -0.1387 0.3020 -0.2942 1579TIP3 H261312 11.275 4.278 2.849 -0.4798 -1.0598 -0.1751 1580TIP3 OH261313 8.038 11.541 0.777 -0.5421 -0.5928 -0.1675 1580TIP3 H161314 8.021 11.493 0.858 -2.9433 -1.1994 -0.9518 1580TIP3 H261315 8.056 11.631 0.805 -0.6894 -0.9381 1.0629 1581TIP3 OH261316 4.401 9.675 11.083 0.2340 0.6479 0.0378 1581TIP3 H161317 4.371 9.733 11.013 -0.5727 -0.5187 -0.6252 1581TIP3 H261318 4.464 9.727 11.132 -0.4885 2.0955 -0.5000 1582TIP3 OH261319 4.522 8.395 1.726 0.1394 0.3447 -0.3715 1582TIP3 H161320 4.541 8.489 1.735 -1.4368 0.6690 -0.2200 1582TIP3 H261321 4.428 8.388 1.743 0.0428 -1.1337 -1.3934 1583TIP3 OH261322 11.255 3.440 4.293 -0.1931 -0.1244 0.4041 1583TIP3 H161323 11.160 3.427 4.285 -0.0422 -0.4855 -1.1556 1583TIP3 H261324 11.289 3.423 4.205 1.2011 1.0932 0.6577 1584TIP3 OH261325 3.910 11.634 11.345 -0.5377 -0.0406 0.1512 1584TIP3 H161326 3.996 11.618 11.382 0.2539 2.4053 -0.4408 1584TIP3 H261327 3.849 11.590 11.405 1.0203 -0.7068 1.2995 1585TIP3 OH261328 8.814 4.469 0.322 -0.2547 0.2135 0.0990 1585TIP3 H161329 8.793 4.545 0.268 0.6714 -0.5993 -1.4754 1585TIP3 H261330 8.864 4.411 0.264 1.9472 -0.1496 2.1750 1586TIP3 OH261331 10.147 6.775 11.817 -0.8279 0.5003 0.0986 1586TIP3 H161332 10.143 6.717 11.742 0.9264 1.2432 -0.6323 1586TIP3 H261333 10.057 6.804 11.830 -1.1932 0.2568 -1.6413 1587TIP3 OH261334 9.582 6.818 1.158 -0.0611 0.2070 0.0291 1587TIP3 H161335 9.579 6.783 1.247 2.3464 -0.9282 -0.2402 1587TIP3 H261336 9.504 6.873 1.151 -0.1839 0.5716 2.9101 1588TIP3 OH261337 1.228 10.316 11.849 0.0723 -0.0393 -0.5684 1588TIP3 H161338 1.310 10.352 11.884 -0.9218 3.1584 -1.1421 1588TIP3 H261339 1.185 10.276 11.925 0.9446 0.7047 0.3495 1589TIP3 OH261340 1.385 8.037 10.727 0.1253 0.4431 -0.3422 1589TIP3 H161341 1.348 7.966 10.780 0.0710 1.7086 1.3957 1589TIP3 H261342 1.459 8.069 10.778 -0.0863 1.8965 -0.9041 1590TIP3 OH261343 3.151 3.233 3.460 0.0395 0.2121 -0.2407 1590TIP3 H161344 3.207 3.274 3.526 0.1858 0.0960 -0.2917 1590TIP3 H261345 3.205 3.164 3.422 -0.5372 -0.6841 0.5304 1591TIP3 OH261346 8.871 9.931 2.928 -0.4362 -0.3456 0.0526 1591TIP3 H161347 8.811 9.868 2.967 -1.7973 0.4596 -0.6680 1591TIP3 H261348 8.939 9.944 2.994 -1.1888 -1.0998 0.9990 1592TIP3 OH261349 10.500 10.516 10.274 -0.0666 -0.1510 -0.5946 1592TIP3 H161350 10.415 10.492 10.312 -0.1550 -0.7634 -1.1704 1592TIP3 H261351 10.544 10.566 10.343 -0.0259 -1.6717 0.5092 1593TIP3 OH261352 11.043 0.377 4.599 -0.2767 -0.4221 -0.1054 1593TIP3 H161353 10.956 0.378 4.639 -0.6111 -1.5884 -0.7705 1593TIP3 H261354 11.084 0.458 4.630 -0.5161 -1.2257 2.5840 1594TIP3 OH261355 0.393 10.717 9.221 -0.2480 0.2373 -0.0973 1594TIP3 H161356 0.479 10.680 9.240 -0.4631 0.1285 0.6962 1594TIP3 H261357 0.411 10.808 9.198 0.5468 -0.8070 -4.3813 1595TIP3 OH261358 2.224 11.220 10.686 -0.0163 -0.1741 0.1812 1595TIP3 H161359 2.319 11.226 10.686 -0.0067 -0.2170 0.9629 1595TIP3 H261360 2.203 11.159 10.615 0.4440 1.0297 -1.0090 1596TIP3 OH261361 5.262 1.015 1.949 0.1855 0.2384 -0.4218 1596TIP3 H161362 5.349 1.017 1.989 0.5783 1.0194 -1.2818 1596TIP3 H261363 5.269 0.950 1.879 0.5600 1.4009 -1.5032 1597TIP3 OH261364 1.990 6.758 0.193 0.0549 0.1558 -0.4135 1597TIP3 H161365 1.921 6.799 0.140 1.3410 -0.1418 -2.3915 1597TIP3 H261366 2.037 6.832 0.231 -1.5304 0.3686 1.3321 1598TIP3 OH261367 1.028 11.137 4.058 0.0912 -0.5230 0.0359 1598TIP3 H161368 1.020 11.217 4.007 -0.5456 -0.6503 -0.0646 1598TIP3 H261369 1.110 11.149 4.108 -0.1774 0.3384 0.2914 1599TIP3 OH261370 9.820 7.550 3.003 -0.0591 -0.4151 -0.1597 1599TIP3 H161371 9.848 7.602 3.079 -0.7671 0.6883 -0.6316 1599TIP3 H261372 9.833 7.608 2.928 2.5221 -2.1726 -1.1883 1600TIP3 OH261373 4.884 10.410 2.018 -0.4496 0.9165 -0.8164 1600TIP3 H161374 4.802 10.385 1.975 -0.7291 2.0010 -0.9526 1600TIP3 H261375 4.858 10.441 2.104 -0.1427 0.9186 -0.7214 1601TIP3 OH261376 9.668 9.668 10.181 0.3607 -0.5864 -0.4476 1601TIP3 H161377 9.599 9.713 10.229 0.4646 -0.2927 -0.5738 1601TIP3 H261378 9.622 9.597 10.135 0.1887 -0.5729 -0.2975 1602TIP3 OH261379 6.067 0.543 3.876 -0.4560 -0.0272 0.9113 1602TIP3 H161380 6.161 0.536 3.861 -0.7645 -0.7099 -0.9897 1602TIP3 H261381 6.041 0.457 3.909 -0.7845 -0.7600 -1.1216 1603TIP3 OH261382 1.616 4.741 0.824 0.0869 -0.0535 0.3344 1603TIP3 H161383 1.645 4.824 0.864 -1.8737 0.4702 0.8006 1603TIP3 H261384 1.531 4.762 0.785 0.0135 -1.6240 -0.4202 1604TIP3 OH261385 0.382 4.018 8.259 0.1428 0.1394 -0.4357 1604TIP3 H161386 0.354 4.047 8.172 -1.6341 0.2951 0.1483 1604TIP3 H261387 0.357 4.089 8.318 -1.2505 -1.0982 0.5611 1605TIP3 OH261388 0.914 3.467 3.269 0.7678 0.3032 -0.5393 1605TIP3 H161389 0.864 3.407 3.213 0.4161 0.5933 -0.5445 1605TIP3 H261390 0.956 3.410 3.333 2.2058 -0.1591 -1.8445 1606TIP3 OH261391 0.081 1.341 2.888 -0.2908 0.5131 -0.2544 1606TIP3 H161392 0.028 1.363 2.811 1.6396 -0.3031 -1.9219 1606TIP3 H261393 0.125 1.260 2.864 0.7876 0.5181 1.5260 1607TIP3 OH261394 9.224 3.598 3.925 0.1086 0.2999 -0.1457 1607TIP3 H161395 9.166 3.537 3.879 1.2349 -0.5732 -0.4513 1607TIP3 H261396 9.262 3.652 3.855 0.5203 0.1072 -0.0775 1608TIP3 OH261397 0.283 6.083 2.912 -0.9165 -0.0363 -0.1237 1608TIP3 H161398 0.369 6.099 2.873 -1.1051 -0.0259 -0.5379 1608TIP3 H261399 0.241 6.019 2.854 -0.8452 -0.7324 0.5683 1609TIP3 OH261400 4.689 8.351 3.209 0.8323 -0.2156 -1.1522 1609TIP3 H161401 4.678 8.446 3.204 -0.3217 -0.3938 -3.3351 1609TIP3 H261402 4.784 8.338 3.218 0.9267 1.1225 0.0770 1610TIP3 OH261403 5.760 2.378 10.281 -0.1334 -0.1107 -0.0025 1610TIP3 H161404 5.677 2.381 10.234 -0.2247 -0.8498 0.1064 1610TIP3 H261405 5.810 2.308 10.239 0.2752 0.0562 0.1932 1611TIP3 OH261406 0.397 10.691 9.769 -0.2789 0.5513 0.1119 1611TIP3 H161407 0.394 10.596 9.757 -0.2723 0.5803 -0.1268 1611TIP3 H261408 0.309 10.721 9.750 -0.3246 0.5743 0.3602 1612TIP3 OH261409 4.042 2.621 4.375 0.2072 -0.0564 -0.6244 1612TIP3 H161410 4.011 2.676 4.446 -0.2507 -0.8776 -0.1650 1612TIP3 H261411 4.137 2.617 4.386 0.3202 1.1107 -1.0315 1613TIP3 OH261412 2.695 7.927 0.970 -0.1144 0.2174 0.5272 1613TIP3 H161413 2.736 7.856 0.921 0.3313 0.7994 0.0434 1613TIP3 H261414 2.682 7.996 0.906 0.1213 0.8476 1.1486 1614TIP3 OH261415 3.506 9.928 2.658 0.0091 -0.4034 -0.2535 1614TIP3 H161416 3.551 10.013 2.661 -1.2937 0.2905 0.7349 1614TIP3 H261417 3.577 9.863 2.663 0.9361 0.6546 1.1064 1615TIP3 OH261418 0.826 6.013 11.597 0.8675 -0.0111 -0.4854 1615TIP3 H161419 0.790 5.957 11.529 -0.1490 2.2786 -1.9592 1615TIP3 H261420 0.751 6.062 11.631 1.8314 1.2784 -0.0787 1616TIP3 OH261421 2.672 0.561 9.615 0.4128 -0.0855 0.2838 1616TIP3 H161422 2.700 0.515 9.536 0.0932 0.4270 -0.1383 1616TIP3 H261423 2.687 0.499 9.686 0.5731 -0.6029 -0.1962 1617TIP3 OH261424 10.757 9.249 1.038 -0.0040 -0.1226 -0.0702 1617TIP3 H161425 10.732 9.176 1.094 -0.4615 0.7992 0.9677 1617TIP3 H261426 10.783 9.318 1.099 0.5782 0.5243 -1.0301 1618TIP3 OH261427 9.468 5.077 9.718 -0.4062 0.0340 -0.0275 1618TIP3 H161428 9.429 5.071 9.805 -1.0366 2.3115 -0.1145 1618TIP3 H261429 9.559 5.050 9.731 -0.3939 0.7048 1.4338 1619TIP3 OH261430 8.186 0.327 1.709 0.3174 0.4537 0.1155 1619TIP3 H161431 8.137 0.354 1.787 0.9506 -1.4506 1.2344 1619TIP3 H261432 8.133 0.258 1.670 0.5105 0.6818 -0.5703 1620TIP3 OH261433 3.387 4.694 2.230 0.0600 0.5924 -0.5018 1620TIP3 H161434 3.366 4.679 2.322 -0.5305 2.8048 -0.2081 1620TIP3 H261435 3.481 4.710 2.228 0.4499 -1.4786 -0.6310 1621TIP3 OH261436 6.013 4.187 10.728 -0.1350 0.8019 0.0637 1621TIP3 H161437 5.924 4.151 10.725 -0.3254 1.3255 -0.7739 1621TIP3 H261438 6.015 4.254 10.660 0.2701 2.2925 1.4887 1622TIP3 OH261439 5.850 5.592 11.831 -0.2130 -0.0710 -0.1435 1622TIP3 H161440 5.776 5.650 11.852 -1.4428 -1.7720 0.5342 1622TIP3 H261441 5.853 5.531 11.905 2.9480 0.8934 0.6468 1623TIP3 OH261442 6.197 11.418 10.506 0.1389 0.1569 0.5240 1623TIP3 H161443 6.116 11.375 10.533 0.3141 0.3779 1.4505 1623TIP3 H261444 6.254 11.347 10.477 -0.8701 0.1199 -1.5442 1624TIP3 OH261445 6.975 8.013 3.356 0.5939 -0.1097 0.4881 1624TIP3 H161446 6.884 8.035 3.373 1.0816 1.6386 0.9919 1624TIP3 H261447 6.971 7.950 3.283 -1.0390 -0.8032 1.1271 1625TIP3 OH261448 7.734 1.271 1.379 -0.4398 0.2594 -0.6523 1625TIP3 H161449 7.775 1.348 1.418 -0.8883 0.1634 0.0243 1625TIP3 H261450 7.753 1.200 1.440 0.0098 -0.1883 -1.2903 1626TIP3 OH261451 1.168 5.635 11.165 -0.3328 -0.3789 -0.4427 1626TIP3 H161452 1.185 5.704 11.101 0.0605 -0.8047 -0.8036 1626TIP3 H261453 1.191 5.553 11.120 -0.3664 -0.7118 0.1254 1627TIP3 OH261454 4.908 10.376 1.266 0.2606 -0.0057 -0.1278 1627TIP3 H161455 4.999 10.363 1.239 -0.2104 -1.0722 -1.3213 1627TIP3 H261456 4.914 10.421 1.350 1.9007 -0.4051 0.0051 1628TIP3 OH261457 9.545 0.239 3.916 -0.1488 -0.5280 -0.3716 1628TIP3 H161458 9.492 0.207 3.988 -2.2172 -1.4852 -2.2005 1628TIP3 H261459 9.483 0.257 3.846 1.9156 -5.1382 -3.9953 1629TIP3 OH261460 11.151 2.383 2.485 -0.1975 -0.3575 -0.2408 1629TIP3 H161461 11.151 2.348 2.396 -3.0082 0.4580 -0.6537 1629TIP3 H261462 11.110 2.314 2.538 1.1685 -0.7044 0.4384 1630TIP3 OH261463 6.297 2.711 12.438 0.2405 -0.2931 0.4389 1630TIP3 H161464 6.296 2.794 12.484 -0.5434 0.3288 -0.6696 1630TIP3 H261465 6.379 2.713 12.388 -0.9450 0.9622 -1.5661 1631TIP3 OH261466 8.513 7.381 3.356 -0.0532 -0.1780 0.5139 1631TIP3 H161467 8.510 7.329 3.436 -0.3286 0.2298 0.7702 1631TIP3 H261468 8.474 7.325 3.290 -0.7485 -0.1395 0.8843 1632TIP3 OH261469 1.309 11.880 2.852 -0.4607 0.8668 -1.0267 1632TIP3 H161470 1.303 11.975 2.853 -1.7117 0.8088 -1.3152 1632TIP3 H261471 1.403 11.862 2.849 -0.0170 2.0522 1.9654 1633TIP3 OH261472 11.539 4.106 11.834 0.0398 0.4761 -0.1841 1633TIP3 H161473 11.592 4.031 11.860 -0.6943 0.1309 0.3709 1633TIP3 H261474 11.547 4.168 11.906 1.4265 1.3766 -1.0682 1634TIP3 OH261475 5.005 5.020 11.087 -0.5540 -0.4269 0.0525 1634TIP3 H161476 5.084 5.005 11.035 0.0828 -1.1929 1.1932 1634TIP3 H261477 5.038 5.044 11.173 -1.5794 -0.7023 0.5303 1635TIP3 OH261478 4.304 7.877 0.745 -0.4399 0.0169 -0.0262 1635TIP3 H161479 4.258 7.924 0.675 -1.0895 1.8392 1.5112 1635TIP3 H261480 4.397 7.886 0.723 -0.5670 1.7739 0.0269 1636TIP3 OH261481 3.025 2.146 4.772 -0.1774 0.3930 -0.6300 1636TIP3 H161482 3.055 2.077 4.713 -0.8851 0.4774 -1.1011 1636TIP3 H261483 3.024 2.105 4.858 2.4634 0.7367 -0.3533 1637TIP3 OH261484 2.071 1.241 9.710 -0.5004 0.2144 -0.5247 1637TIP3 H161485 2.116 1.164 9.748 -2.7080 -0.7192 0.3726 1637TIP3 H261486 1.979 1.214 9.704 -1.6052 3.2012 1.0224 1638TIP3 OH261487 2.589 3.193 10.044 -0.2633 0.5914 -0.8508 1638TIP3 H161488 2.641 3.158 10.116 -0.4644 -0.1257 -1.0496 1638TIP3 H261489 2.502 3.208 10.083 -0.4897 -0.1851 -1.0349 1639TIP3 OH261490 7.093 0.898 9.536 0.4859 0.0866 -0.1641 1639TIP3 H161491 7.022 0.840 9.507 -1.2717 2.5154 -1.0292 1639TIP3 H261492 7.055 0.949 9.607 1.7442 0.7070 0.0929 1640TIP3 OH261493 3.170 5.915 12.422 0.4249 0.3320 0.2424 1640TIP3 H161494 3.218 5.958 12.351 1.4401 -1.3895 -0.1705 1640TIP3 H261495 3.233 5.909 12.494 -0.5551 1.9356 1.2732 1641TIP3 OH261496 11.240 6.274 9.910 0.2561 0.1548 0.0027 1641TIP3 H161497 11.212 6.197 9.960 -1.9088 0.9290 0.1211 1641TIP3 H261498 11.246 6.343 9.976 1.1209 0.3362 -0.2644 1642TIP3 OH261499 3.592 3.729 3.369 -0.1792 0.1407 0.0195 1642TIP3 H161500 3.535 3.776 3.308 -1.8840 -0.0182 1.3907 1642TIP3 H261501 3.567 3.762 3.455 0.0054 -1.7779 0.8642 1643TIP3 OH261502 0.176 7.673 9.299 -0.5659 -0.3019 -0.4576 1643TIP3 H161503 0.128 7.648 9.220 0.3342 -2.1804 -0.4555 1643TIP3 H261504 0.108 7.692 9.363 -1.3038 -1.0117 -1.0129 1644TIP3 OH261505 2.503 8.909 0.585 0.5017 0.1403 0.1112 1644TIP3 H161506 2.538 8.831 0.630 -0.1410 -1.1297 -1.4892 1644TIP3 H261507 2.580 8.948 0.543 0.4324 -1.4358 -1.6305 1645TIP3 OH261508 0.674 6.172 3.737 0.0187 -0.2274 0.7570 1645TIP3 H161509 0.636 6.231 3.802 -1.5277 -1.3425 0.9049 1645TIP3 H261510 0.617 6.095 3.738 2.7030 -2.3435 1.5257 1646TIP3 OH261511 3.428 6.344 12.425 -0.0439 -0.0330 -0.2916 1646TIP3 H161512 3.505 6.357 12.370 -1.0116 2.0958 -1.2826 1646TIP3 H261513 3.357 6.328 12.363 -0.6509 -0.5048 0.5129 1647TIP3 OH261514 1.284 5.213 10.309 0.7287 0.5479 0.0431 1647TIP3 H161515 1.296 5.272 10.235 1.0753 0.9939 0.4490 1647TIP3 H261516 1.198 5.237 10.345 -0.4882 -1.1843 -1.5521 1648TIP3 OH261517 4.241 11.392 9.128 -0.1301 0.1707 0.4810 1648TIP3 H161518 4.251 11.345 9.210 0.3538 -0.5347 0.0247 1648TIP3 H261519 4.309 11.459 9.130 -0.6952 0.7446 1.0444 1649TIP3 OH261520 11.179 1.069 9.991 -0.5648 -0.3639 -0.3102 1649TIP3 H161521 11.256 1.012 9.981 2.0555 2.6585 0.8832 1649TIP3 H261522 11.211 1.157 9.970 -3.6465 1.1434 0.6677 1650TIP3 OH261523 2.150 4.997 8.922 -0.2953 0.3531 0.2749 1650TIP3 H161524 2.180 4.928 8.862 1.6363 2.2572 -1.1070 1650TIP3 H261525 2.132 4.952 9.004 1.4792 -1.7309 -0.3852 1651TIP3 OH261526 4.240 2.394 8.270 0.1834 -0.3997 0.0014 1651TIP3 H161527 4.208 2.337 8.200 -0.0771 -1.0207 0.6117 1651TIP3 H261528 4.328 2.361 8.290 0.4896 0.1440 -0.4224 1652TIP3 OH261529 11.199 4.282 10.546 0.6720 0.4668 0.2343 1652TIP3 H161530 11.185 4.376 10.534 0.8115 0.4486 -0.0956 1652TIP3 H261531 11.286 4.267 10.510 0.6286 0.2036 0.2433 1653TIP3 OH261532 5.783 10.183 4.124 0.3435 -0.1224 -0.3654 1653TIP3 H161533 5.759 10.246 4.191 -0.3504 -0.0852 -0.6400 1653TIP3 H261534 5.854 10.132 4.163 0.5353 0.4640 0.0613 1654TIP3 OH261535 6.746 2.143 11.993 -0.2500 0.4421 0.4264 1654TIP3 H161536 6.701 2.203 12.053 0.8371 1.8076 -0.0390 1654TIP3 H261537 6.719 2.171 11.906 0.2043 0.1927 0.2022 1655TIP3 OH261538 4.246 3.337 11.892 -0.2466 0.1491 -0.7148 1655TIP3 H161539 4.239 3.244 11.872 0.0520 -0.7365 2.7757 1655TIP3 H261540 4.289 3.341 11.977 -1.6568 3.3993 0.0077 1656TIP3 OH261541 0.554 3.128 0.653 0.4253 0.0828 0.2067 1656TIP3 H161542 0.597 3.185 0.590 -1.5627 -1.0419 -2.3517 1656TIP3 H261543 0.584 3.040 0.631 -0.2578 -0.3261 0.8528 1657TIP3 OH261544 7.711 8.800 11.896 -0.0217 0.1241 -0.1483 1657TIP3 H161545 7.745 8.880 11.857 0.0801 0.2236 0.1428 1657TIP3 H261546 7.772 8.779 11.966 -0.6398 0.4009 0.4942 1658TIP3 OH261547 10.014 4.596 3.409 0.2770 0.7972 -0.6087 1658TIP3 H161548 10.089 4.547 3.376 0.9218 1.5708 -0.3118 1658TIP3 H261549 9.952 4.529 3.438 0.9094 0.1565 -0.7198 1659TIP3 OH261550 8.753 5.897 12.593 0.1213 0.3089 -0.3341 1659TIP3 H161551 8.811 5.820 12.586 -0.0270 0.1439 0.2141 1659TIP3 H261552 8.800 5.957 12.650 0.5131 0.8904 -1.2516 1660TIP3 OH261553 3.890 6.395 10.097 0.2562 0.1672 -0.3076 1660TIP3 H161554 3.889 6.378 10.002 -0.8061 1.2627 -0.5190 1660TIP3 H261555 3.821 6.459 10.110 -0.2884 -0.7051 1.3772 1661TIP3 OH261556 3.036 8.917 3.822 -0.4483 0.6125 -0.1334 1661TIP3 H161557 3.128 8.923 3.796 -0.4868 -0.0813 -0.4651 1661TIP3 H261558 3.016 9.002 3.862 0.7012 0.3090 1.1424 1662TIP3 OH261559 2.850 6.480 0.574 0.2865 -0.3560 0.2643 1662TIP3 H161560 2.925 6.479 0.633 -0.4917 -0.2612 1.2782 1662TIP3 H261561 2.786 6.538 0.616 0.1542 0.6633 -1.2408 1663TIP3 OH261562 11.497 1.946 9.545 -0.0107 -0.0888 0.4803 1663TIP3 H161563 11.422 2.005 9.536 -0.0511 -0.1950 0.0768 1663TIP3 H261564 11.465 1.862 9.512 0.2625 -0.1535 0.3775 1664TIP3 OH261565 6.709 9.996 2.890 -0.1726 -0.4410 -0.1797 1664TIP3 H161566 6.693 10.004 2.797 1.7952 -1.7970 -0.7187 1664TIP3 H261567 6.771 10.066 2.911 -1.5710 0.6639 0.4355 1665TIP3 OH261568 1.250 4.196 0.520 -0.3535 -0.0866 -0.3930 1665TIP3 H161569 1.309 4.181 0.445 -0.7815 -1.1863 -0.5320 1665TIP3 H261570 1.308 4.219 0.592 0.1094 0.4794 -0.9394 1666TIP3 OH261571 5.302 2.072 10.665 0.7040 0.2274 -0.4042 1666TIP3 H161572 5.345 2.005 10.719 0.2451 0.7075 0.5793 1666TIP3 H261573 5.235 2.024 10.617 0.6159 -0.0880 0.0237 1667TIP3 OH261574 8.983 2.108 1.720 0.0458 0.2728 0.1981 1667TIP3 H161575 8.929 2.176 1.761 -0.1494 -0.3738 1.0363 1667TIP3 H261576 9.024 2.152 1.645 -0.4375 1.1861 0.4543 1668TIP3 OH261577 0.715 4.049 10.743 -0.2609 0.0884 -0.2030 1668TIP3 H161578 0.729 4.032 10.650 0.0703 0.4999 -0.2298 1668TIP3 H261579 0.671 4.133 10.745 1.2616 0.9143 0.0762 1669TIP3 OH261580 4.247 0.085 10.877 -0.3268 0.0384 0.0669 1669TIP3 H161581 4.225 0.144 10.805 0.6163 0.0852 -0.2073 1669TIP3 H261582 4.320 0.129 10.922 -0.4351 -0.3298 0.6158 1670TIP3 OH261583 7.002 6.710 11.783 -0.0354 -0.4872 1.0388 1670TIP3 H161584 7.066 6.645 11.808 -0.7323 -0.9742 1.5901 1670TIP3 H261585 6.972 6.748 11.866 0.9392 1.1288 0.7085 1671TIP3 OH261586 0.068 11.702 4.398 0.6289 -1.0454 0.4722 1671TIP3 H161587 0.088 11.725 4.489 0.2456 -1.1655 0.5887 1671TIP3 H261588 0.002 11.632 4.405 -1.1426 0.5130 0.0997 1672TIP3 OH261589 2.946 2.933 2.152 0.0056 -0.6035 -0.3960 1672TIP3 H161590 2.893 2.936 2.232 -0.2951 -1.0256 -0.5786 1672TIP3 H261591 2.883 2.922 2.082 0.2278 0.2741 -0.7486 1673TIP3 OH261592 9.653 2.551 10.970 0.1785 -0.3410 0.8081 1673TIP3 H161593 9.599 2.593 11.038 -2.0000 0.1426 -1.0949 1673TIP3 H261594 9.645 2.458 10.988 1.5611 -0.1703 2.5582 1674TIP3 OH261595 1.671 6.882 10.089 -0.2493 -0.1490 -0.0625 1674TIP3 H161596 1.722 6.813 10.132 -1.3294 -0.6900 0.3878 1674TIP3 H261597 1.703 6.963 10.128 -0.2774 -0.5333 0.7858 1675TIP3 OH261598 2.713 8.990 9.608 0.0567 -0.1552 0.1386 1675TIP3 H161599 2.784 9.023 9.553 -0.3320 -0.3105 -0.4698 1675TIP3 H261600 2.634 9.009 9.558 -0.4922 1.5581 1.5585 1676TIP3 OH261601 0.953 3.312 4.880 0.5911 0.1056 -0.0086 1676TIP3 H161602 0.878 3.354 4.835 1.0843 1.1832 0.1431 1676TIP3 H261603 0.917 3.283 4.964 0.2274 0.1952 -0.1295 1677TIP3 OH261604 5.952 11.348 10.537 0.1411 0.3237 -0.0217 1677TIP3 H161605 5.921 11.427 10.582 -0.3057 0.0416 0.1715 1677TIP3 H261606 5.908 11.276 10.581 1.0003 -0.0874 0.1918 1678TIP3 OH261607 11.486 4.801 3.453 -0.3025 0.1748 -0.5511 1678TIP3 H161608 11.513 4.722 3.500 -1.2402 -0.8172 -1.6146 1678TIP3 H261609 11.435 4.768 3.378 1.1253 1.6756 -2.2844 1679TIP3 OH261610 7.286 10.914 12.145 0.3711 0.4653 -0.4964 1679TIP3 H161611 7.211 10.884 12.197 -0.6309 3.3510 -0.0914 1679TIP3 H261612 7.325 10.984 12.198 0.3494 2.3736 -2.8479 1680TIP3 OH261613 2.032 5.459 7.998 0.0362 0.5035 -0.4324 1680TIP3 H161614 2.048 5.554 7.999 -1.5612 0.7951 -0.6877 1680TIP3 H261615 1.969 5.446 7.927 -1.2544 -0.4842 0.8489 1681TIP3 OH261616 4.716 10.418 11.350 0.8739 -0.4092 0.5124 1681TIP3 H161617 4.801 10.442 11.387 0.6081 1.7015 -0.1437 1681TIP3 H261618 4.653 10.437 11.420 0.8231 -0.9482 0.6182 1682TIP3 OH261619 0.379 4.491 11.940 -0.6170 -0.2598 0.1753 1682TIP3 H161620 0.381 4.577 11.981 1.8408 -0.5025 0.7049 1682TIP3 H261621 0.370 4.509 11.846 -1.1142 0.4944 0.3572 1683TIP3 OH261622 7.818 1.424 11.941 -0.2379 0.4821 0.4777 1683TIP3 H161623 7.725 1.403 11.954 0.2754 -1.4425 1.5866 1683TIP3 H261624 7.862 1.378 12.013 1.6229 0.9174 -0.3364 1684TIP3 OH261625 0.721 0.703 8.738 -0.3697 -0.2934 0.5860 1684TIP3 H161626 0.727 0.677 8.646 -1.3145 0.3446 0.3330 1684TIP3 H261627 0.810 0.731 8.760 0.1986 -1.7585 0.2888 1685TIP3 OH261628 2.814 7.595 8.621 0.8125 -0.0343 0.8041 1685TIP3 H161629 2.836 7.524 8.561 -0.6293 -0.9874 1.3416 1685TIP3 H261630 2.805 7.672 8.564 -1.1504 -1.0409 -0.3864 1686TIP3 OH261631 9.302 8.498 10.685 0.1127 -0.0874 -0.3746 1686TIP3 H161632 9.337 8.424 10.735 -0.5431 0.1260 0.4427 1686TIP3 H261633 9.233 8.534 10.742 -0.4661 0.3465 -1.3247 1687TIP3 OH261634 3.447 0.554 12.645 -0.4706 -0.4738 -0.2122 1687TIP3 H161635 3.416 0.567 12.555 -0.9950 0.9069 0.1345 1687TIP3 H261636 3.480 0.464 12.646 -2.3641 -1.2473 -1.2439 1688TIP3 OH261637 11.533 1.869 7.959 -0.4318 -0.2356 0.0516 1688TIP3 H161638 11.521 1.788 7.909 -1.0201 -0.3126 0.3116 1688TIP3 H261639 11.626 1.870 7.981 0.1066 0.4019 -2.0607 1689TIP3 OH261640 6.969 9.124 3.498 0.2029 0.4958 -0.4453 1689TIP3 H161641 7.064 9.127 3.501 0.2167 0.8461 -1.0354 1689TIP3 H261642 6.945 9.048 3.551 0.8072 0.4314 -0.2638 1690TIP3 OH261643 7.733 8.840 10.408 0.1905 -0.6479 0.2652 1690TIP3 H161644 7.648 8.858 10.369 -0.1826 2.3134 2.1171 1690TIP3 H261645 7.795 8.891 10.356 0.6397 -1.5824 -0.1430 1691TIP3 OH261646 9.758 11.843 11.607 1.3630 -0.1524 -0.0092 1691TIP3 H161647 9.743 11.925 11.559 1.5460 -0.2906 -0.3083 1691TIP3 H261648 9.840 11.809 11.570 0.2628 -1.4951 -1.3343 1692TIP3 OH261649 4.334 8.004 12.367 -0.3422 -0.3285 0.0967 1692TIP3 H161650 4.371 8.043 12.446 3.2352 0.0355 -1.5776 1692TIP3 H261651 4.355 7.911 12.374 -0.8406 -0.4576 -0.0460 1693TIP3 OH261652 0.073 1.177 4.352 0.4354 0.0504 0.3203 1693TIP3 H161653 0.138 1.216 4.294 0.6170 -0.6350 0.0513 1693TIP3 H261654 -0.006 1.228 4.338 0.7661 0.5468 0.2443 1694TIP3 OH261655 4.687 10.315 0.455 -0.0272 0.0915 -0.1074 1694TIP3 H161656 4.744 10.239 0.467 0.6596 0.6290 0.0608 1694TIP3 H261657 4.672 10.348 0.543 -0.8663 -0.2294 -0.1174 1695TIP3 OH261658 8.982 5.758 10.850 -1.0866 0.0301 0.3925 1695TIP3 H161659 9.046 5.816 10.892 -1.9646 0.0837 1.6893 1695TIP3 H261660 8.936 5.815 10.787 0.9465 -0.2964 -1.5178 1696TIP3 OH261661 6.941 11.128 8.484 -0.7742 0.1921 -0.6272 1696TIP3 H161662 6.950 11.165 8.396 1.2122 0.7334 -0.2606 1696TIP3 H261663 6.959 11.201 8.543 0.0511 -0.6078 0.1632 1697TIP3 OH261664 7.779 2.916 2.675 -0.2354 0.0061 -0.4661 1697TIP3 H161665 7.871 2.943 2.676 0.5731 -2.4392 -0.5322 1697TIP3 H261666 7.764 2.887 2.586 -0.0310 -2.5478 0.2380 1698TIP3 OH261667 6.980 8.844 3.585 0.4114 -0.1382 -0.2810 1698TIP3 H161668 6.912 8.841 3.517 1.4804 0.2891 -1.4060 1698TIP3 H261669 7.040 8.774 3.562 0.4836 -0.3619 0.5743 1699TIP3 OH261670 2.686 4.143 0.828 -0.4301 -0.2243 0.2275 1699TIP3 H161671 2.777 4.126 0.854 -0.6273 0.4546 1.4577 1699TIP3 H261672 2.688 4.230 0.787 -0.4445 -0.4442 -0.2477 1700TIP3 OH261673 2.678 0.081 10.709 0.2534 -0.3907 -0.5409 1700TIP3 H161674 2.720 0.010 10.757 0.1284 1.1277 2.0380 1700TIP3 H261675 2.740 0.154 10.716 -1.8447 1.3460 1.7656 1701TIP3 OH261676 10.097 0.079 0.632 -0.1809 -0.1884 -0.2373 1701TIP3 H161677 10.116 0.014 0.564 1.3783 -1.2740 1.1411 1701TIP3 H261678 10.162 0.148 0.618 1.4623 -1.3355 1.2230 1702TIP3 OH261679 10.718 8.302 9.872 -0.4102 -0.1490 0.0244 1702TIP3 H161680 10.623 8.310 9.868 -0.5019 -1.3922 -1.4456 1702TIP3 H261681 10.735 8.214 9.840 1.2103 -0.2049 0.9605 1703TIP3 OH261682 3.710 9.083 11.573 -0.1945 -0.1136 -0.4580 1703TIP3 H161683 3.684 9.144 11.504 -0.9715 -0.9588 -0.9295 1703TIP3 H261684 3.636 9.082 11.634 0.9041 1.4372 1.0045 1704TIP3 OH261685 0.787 1.618 10.108 0.1845 0.7104 0.3825 1704TIP3 H161686 0.704 1.601 10.153 -0.6111 0.0908 -1.2481 1704TIP3 H261687 0.853 1.579 10.165 -0.9233 -1.4029 0.3057 1705TIP3 OH261688 7.198 5.863 4.398 0.3095 0.5948 0.1154 1705TIP3 H161689 7.124 5.818 4.439 -0.0651 2.0686 1.1659 1705TIP3 H261690 7.274 5.838 4.451 -0.2019 2.6379 1.9559 1706TIP3 OH261691 11.325 7.552 9.453 0.0878 -0.2802 -0.3786 1706TIP3 H161692 11.299 7.500 9.529 -2.2984 1.0765 -0.1538 1706TIP3 H261693 11.243 7.592 9.422 1.6294 2.9253 -0.7922 1707TIP3 OH261694 3.743 0.650 12.365 -0.1776 0.1116 -0.3592 1707TIP3 H161695 3.675 0.583 12.373 -1.2231 1.3488 2.5031 1707TIP3 H261696 3.825 0.601 12.364 -0.8783 -1.2825 2.1680 1708TIP3 OH261697 5.489 7.363 3.228 0.6540 -0.3059 0.2991 1708TIP3 H161698 5.531 7.386 3.145 -0.3778 -0.0174 -0.1563 1708TIP3 H261699 5.444 7.280 3.211 -2.1170 1.2291 -0.3910 1709TIP3 OH261700 9.244 10.560 12.174 -0.1013 -0.2245 -0.0229 1709TIP3 H161701 9.175 10.627 12.167 -1.0409 -1.1957 -0.2720 1709TIP3 H261702 9.225 10.498 12.104 0.3191 -1.1456 0.6571 1710TIP3 OH261703 9.795 5.172 4.457 -0.1885 0.6114 0.6313 1710TIP3 H161704 9.809 5.223 4.536 -1.1824 1.6400 0.1755 1710TIP3 H261705 9.876 5.182 4.408 -0.5589 2.2939 0.2879 1711TIP3 OH261706 10.051 5.416 0.502 1.1292 -0.0779 -0.2276 1711TIP3 H161707 10.029 5.496 0.550 -0.6818 -1.7571 1.9424 1711TIP3 H261708 10.128 5.440 0.451 0.3780 3.1763 -0.0657 1712TIP3 OH261709 10.538 1.603 3.383 0.1990 -0.8279 -0.1208 1712TIP3 H161710 10.465 1.542 3.392 1.3429 -2.4161 -1.0491 1712TIP3 H261711 10.551 1.638 3.471 -2.5318 0.6090 -0.1684 1713TIP3 OH261712 4.821 2.675 2.621 0.1125 -0.0793 -0.0084 1713TIP3 H161713 4.912 2.703 2.609 0.2259 -0.6295 -0.4681 1713TIP3 H261714 4.809 2.671 2.716 0.6915 -0.4008 0.0566 1714TIP3 OH261715 6.334 8.033 12.894 -0.7446 0.4690 -0.1152 1714TIP3 H161716 6.309 8.003 12.982 0.0685 1.2119 0.3838 1714TIP3 H261717 6.263 8.090 12.866 -0.4240 1.2453 0.6034 1715TIP3 OH261718 1.961 1.359 2.263 -0.4721 0.1968 0.4789 1715TIP3 H161719 1.990 1.447 2.237 -0.0679 -0.1561 -0.2812 1715TIP3 H261720 1.886 1.341 2.207 -0.5187 0.0269 0.5937 1716TIP3 OH261721 11.394 7.308 3.581 -0.7515 0.1420 -0.3377 1716TIP3 H161722 11.415 7.241 3.646 1.7291 -1.0493 -2.2250 1716TIP3 H261723 11.450 7.382 3.604 -2.4352 1.1204 0.8727 1717TIP3 OH261724 2.365 0.146 12.045 0.1600 0.2940 0.2330 1717TIP3 H161725 2.459 0.147 12.063 0.0128 -0.7615 1.1635 1717TIP3 H261726 2.324 0.156 12.131 -0.5880 0.8840 -0.1817 1718TIP3 OH261727 3.873 1.025 8.559 -0.3515 0.2693 -0.1130 1718TIP3 H161728 3.940 0.995 8.621 -1.5367 1.8280 2.0469 1718TIP3 H261729 3.903 1.112 8.533 -1.1260 0.6555 0.2690 1719TIP3 OH261730 3.504 0.395 1.410 -0.1812 -0.0454 0.3730 1719TIP3 H161731 3.558 0.333 1.459 -0.1705 -1.2506 -1.0918 1719TIP3 H261732 3.420 0.396 1.456 0.3079 0.0036 1.2766 1720TIP3 OH261733 0.303 9.323 8.247 -0.5649 -0.0569 -0.5131 1720TIP3 H161734 0.395 9.325 8.222 -0.7619 0.0255 -1.2458 1720TIP3 H261735 0.255 9.321 8.164 -1.2119 -0.8582 -0.1342 1721TIP3 OH261736 9.736 6.291 10.946 -0.1686 0.2005 0.3164 1721TIP3 H161737 9.684 6.252 10.876 1.5836 0.2614 -1.0923 1721TIP3 H261738 9.701 6.380 10.956 -0.2299 0.2933 -0.6992 1722TIP3 OH261739 11.130 9.031 12.790 1.0387 0.4292 -0.1873 1722TIP3 H161740 11.150 9.022 12.696 -1.7869 -0.0221 -0.8447 1722TIP3 H261741 11.168 8.953 12.830 0.3210 -0.5912 -1.3918 1723TIP3 OH261742 0.604 1.705 8.011 -0.6413 0.1844 -0.8076 1723TIP3 H161743 0.592 1.737 8.100 0.8749 -0.6903 -0.2404 1723TIP3 H261744 0.575 1.614 8.014 0.6084 -0.2355 -0.8517 1724TIP3 OH261745 5.982 1.909 5.146 -0.6196 -0.2555 1.0498 1724TIP3 H161746 5.904 1.939 5.099 -1.3611 -0.9843 1.7752 1724TIP3 H261747 6.055 1.936 5.091 -1.3808 0.4628 0.3597 1725TIP3 OH261748 6.183 2.108 8.716 0.3265 -0.2350 0.1307 1725TIP3 H161749 6.277 2.112 8.698 0.2010 -1.3679 -0.9150 1725TIP3 H261750 6.151 2.035 8.663 -1.2316 0.4197 0.0895 1726TIP3 OH261751 6.414 3.572 11.587 0.4186 0.0994 -0.1708 1726TIP3 H161752 6.463 3.496 11.556 -1.7547 -0.8455 -1.5625 1726TIP3 H261753 6.331 3.536 11.619 -0.0499 1.7520 0.6050 1727TIP3 OH261754 10.809 8.268 10.203 -0.6105 0.2255 -0.1504 1727TIP3 H161755 10.824 8.229 10.117 -3.1191 -1.6580 0.1709 1727TIP3 H261756 10.784 8.358 10.184 0.5927 0.3576 -1.2481 1728TIP3 OH261757 5.541 1.077 0.392 -0.1251 -0.1341 0.0764 1728TIP3 H161758 5.524 1.135 0.466 -0.6538 -1.6023 1.1597 1728TIP3 H261759 5.633 1.052 0.403 0.1846 0.6850 -0.5515 1729TIP3 OH261760 4.614 6.054 10.721 -0.1613 -0.2031 -0.4955 1729TIP3 H161761 4.652 6.140 10.705 0.5663 -0.6713 -1.3787 1729TIP3 H261762 4.573 6.030 10.637 -0.5063 -0.6453 -0.2091 1730TIP3 OH261763 3.734 8.370 0.660 -0.1811 0.1528 0.4748 1730TIP3 H161764 3.795 8.306 0.624 -1.9634 -0.7446 -1.0731 1730TIP3 H261765 3.705 8.333 0.743 0.0095 -0.2829 0.3470 1731TIP3 OH261766 5.558 2.704 0.261 -0.5069 -0.5942 0.2323 1731TIP3 H161767 5.574 2.616 0.226 -0.3971 -1.0636 1.4340 1731TIP3 H261768 5.642 2.730 0.300 -0.4470 0.1805 -0.3729 1732TIP3 OH261769 11.694 3.109 4.056 0.3223 -0.1763 -0.1110 1732TIP3 H161770 11.777 3.156 4.045 0.1435 -0.0408 -0.9481 1732TIP3 H261771 11.670 3.083 3.968 -1.1284 0.8110 -0.0280 1733TIP3 OH261772 2.980 10.937 3.385 0.2876 0.3282 -0.5479 1733TIP3 H161773 2.979 11.028 3.355 -1.7072 0.8982 0.9777 1733TIP3 H261774 3.072 10.918 3.401 0.8140 1.8357 -1.5690 1734TIP3 OH261775 5.163 11.080 9.509 0.5264 -0.4647 0.2498 1734TIP3 H161776 5.072 11.094 9.483 0.7132 0.7005 0.1576 1734TIP3 H261777 5.214 11.121 9.439 1.0627 1.2169 1.5545 1735TIP3 OH261778 6.635 7.348 4.055 0.7266 -0.5856 0.0821 1735TIP3 H161779 6.700 7.418 4.061 -0.8593 1.1534 -1.5542 1735TIP3 H261780 6.569 7.371 4.122 1.5940 -2.1937 1.5588 1736TIP3 OH261781 5.797 8.807 0.869 -0.9447 0.4597 0.1605 1736TIP3 H161782 5.855 8.883 0.865 2.1217 -1.4739 2.5929 1736TIP3 H261783 5.733 8.828 0.937 -0.0918 0.8956 0.8439 1737TIP3 OH261784 9.006 7.550 9.700 0.0783 -0.1870 0.7130 1737TIP3 H161785 8.927 7.558 9.645 -0.0810 -1.8047 0.6629 1737TIP3 H261786 8.974 7.513 9.782 0.7378 -0.5869 0.7960 1738TIP3 OH261787 7.448 8.500 9.206 0.2827 0.6220 -0.3139 1738TIP3 H161788 7.375 8.540 9.159 0.1807 1.1239 0.2663 1738TIP3 H261789 7.424 8.506 9.298 -0.3814 -2.0032 -0.2346 1739TIP3 OH261790 2.366 7.066 11.239 -0.3340 -0.1151 0.2558 1739TIP3 H161791 2.428 7.093 11.306 -1.5823 2.1922 0.6240 1739TIP3 H261792 2.408 6.993 11.194 1.3640 -0.4741 2.2847 1740TIP3 OH261793 8.105 8.602 4.686 0.3775 0.3242 0.1369 1740TIP3 H161794 8.124 8.681 4.636 1.5536 -0.4057 -0.6166 1740TIP3 H261795 8.009 8.598 4.689 0.2695 0.6446 -1.6752 1741TIP3 OH261796 0.162 7.068 9.189 0.2013 -0.5041 0.0428 1741TIP3 H161797 0.148 7.118 9.108 0.1759 -0.1823 0.2419 1741TIP3 H261798 0.257 7.067 9.199 0.1934 -0.3341 0.1374 1742TIP3 OH261799 6.668 10.113 0.180 0.4045 -0.4300 0.3419 1742TIP3 H161800 6.682 10.025 0.144 -0.7139 -0.5330 0.1040 1742TIP3 H261801 6.580 10.109 0.218 0.0640 0.7749 -0.2644 1743TIP3 OH261802 0.406 5.951 1.785 0.2696 -0.0141 -0.1252 1743TIP3 H161803 0.422 5.856 1.782 -0.3551 -0.1493 0.5117 1743TIP3 H261804 0.426 5.981 1.696 0.2615 -0.7802 -0.3997 1744TIP3 OH261805 9.766 10.242 10.144 -0.4640 -0.2913 -0.0156 1744TIP3 H161806 9.708 10.167 10.157 -0.6834 -0.2682 -0.8217 1744TIP3 H261807 9.840 10.207 10.093 0.5474 -0.4618 1.4944 1745TIP3 OH261808 8.629 5.007 10.658 -0.0305 0.5558 0.8913 1745TIP3 H161809 8.582 4.927 10.634 0.4371 0.4406 0.3595 1745TIP3 H261810 8.697 5.016 10.592 0.3410 1.0328 1.3327 1746TIP3 OH261811 10.282 10.706 11.363 0.3628 0.1108 0.3460 1746TIP3 H161812 10.252 10.617 11.382 0.5171 0.1652 0.8399 1746TIP3 H261813 10.203 10.751 11.332 0.1472 -0.0283 0.6821 1747TIP3 OH261814 1.759 4.842 8.340 0.3580 -0.0190 -0.2704 1747TIP3 H161815 1.797 4.787 8.273 -0.4313 -0.4685 -0.3625 1747TIP3 H261816 1.778 4.932 8.312 0.7791 -0.2256 -0.6408 1748TIP3 OH261817 8.832 0.658 8.573 0.0326 0.4809 0.6968 1748TIP3 H161818 8.834 0.714 8.650 0.3377 0.7313 0.5081 1748TIP3 H261819 8.889 0.701 8.510 -1.4247 1.0914 -0.2507 1749TIP3 OH261820 9.216 6.652 4.140 0.3435 0.0105 0.0665 1749TIP3 H161821 9.273 6.686 4.209 -1.7467 1.1307 1.3391 1749TIP3 H261822 9.271 6.591 4.091 1.8829 -0.8727 2.7372 1750TIP3 OH261823 10.848 10.272 10.020 -0.0069 -0.0712 -0.2946 1750TIP3 H161824 10.826 10.300 10.109 -0.3606 1.6611 -0.8726 1750TIP3 H261825 10.791 10.197 10.004 0.5412 -0.8325 1.1549 1751TIP3 OH261826 9.244 2.825 4.080 -0.3679 0.7163 0.3780 1751TIP3 H161827 9.170 2.808 4.139 0.6390 0.8275 1.7195 1751TIP3 H261828 9.314 2.855 4.138 0.2533 2.1265 -1.0481 1752TIP3 OH261829 5.330 6.471 1.597 0.0763 -0.3056 -0.1407 1752TIP3 H161830 5.242 6.444 1.623 0.0829 1.0544 1.3984 1752TIP3 H261831 5.386 6.396 1.619 -0.4643 -0.6012 0.2440 1753TIP3 OH261832 11.838 4.852 4.453 0.6131 -0.0610 -0.4656 1753TIP3 H161833 11.784 4.882 4.526 0.6897 -1.9800 0.4648 1753TIP3 H261834 11.928 4.854 4.486 0.8695 0.8827 -1.1914 1754TIP3 OH261835 7.794 6.209 8.927 -0.1646 -0.6072 0.0275 1754TIP3 H161836 7.808 6.294 8.884 0.7749 -1.0763 -0.6389 1754TIP3 H261837 7.839 6.146 8.870 -1.7813 -1.7168 -0.0846 1755TIP3 OH261838 2.992 2.618 3.529 -0.0093 0.4023 -0.0497 1755TIP3 H161839 2.928 2.655 3.590 0.1337 0.1563 0.2494 1755TIP3 H261840 2.940 2.585 3.456 -0.2028 0.4277 0.0771 1756TIP3 OH261841 1.711 3.739 1.250 -0.5037 -0.2035 0.7842 1756TIP3 H161842 1.683 3.769 1.163 -0.2729 -1.6996 0.1609 1756TIP3 H261843 1.790 3.789 1.269 0.4744 -1.1173 -0.6874 1757TIP3 OH261844 9.222 4.272 2.515 0.8161 0.1625 -0.0467 1757TIP3 H161845 9.307 4.241 2.483 -0.1126 -2.1256 -0.4626 1757TIP3 H261846 9.172 4.193 2.530 -1.4245 1.4785 -0.1929 1758TIP3 OH261847 4.784 6.135 3.394 -0.0773 1.2160 0.1508 1758TIP3 H161848 4.826 6.135 3.480 1.2659 0.7779 -0.4893 1758TIP3 H261849 4.705 6.082 3.407 -0.3834 1.9055 1.3232 1759TIP3 OH261850 5.393 2.576 10.335 0.4438 -0.2440 0.3836 1759TIP3 H161851 5.400 2.634 10.259 -0.6693 1.4361 1.4728 1759TIP3 H261852 5.307 2.596 10.372 0.6378 -1.5837 1.6494 1760TIP3 OH261853 3.993 11.312 12.881 -0.1306 -0.5031 0.6797 1760TIP3 H161854 3.921 11.324 12.819 0.7106 0.0937 -0.2105 1760TIP3 H261855 4.025 11.401 12.899 1.6836 -0.8433 -0.5473 1761TIP3 OH261856 11.761 6.514 3.219 -0.0760 -0.4181 -0.2806 1761TIP3 H161857 11.775 6.448 3.287 2.2735 0.8575 0.5922 1761TIP3 H261858 11.824 6.493 3.150 -1.0333 -0.5029 -1.1649 1762TIP3 OH261859 9.877 2.005 11.062 0.8184 1.1219 0.3134 1762TIP3 H161860 9.823 1.946 11.115 0.9572 0.4672 -0.2499 1762TIP3 H261861 9.957 2.016 11.113 -0.0559 2.5699 1.4297 1763TIP3 OH261862 2.850 3.841 10.507 0.1914 -0.4253 0.1802 1763TIP3 H161863 2.883 3.917 10.459 1.6728 -1.0493 0.1503 1763TIP3 H261864 2.807 3.787 10.441 -0.7071 0.2879 0.1698 1764TIP3 OH261865 9.098 10.222 3.052 0.9416 0.0894 0.1118 1764TIP3 H161866 9.125 10.312 3.037 -0.6040 0.4933 -0.4533 1764TIP3 H261867 9.010 10.217 3.014 0.1595 -1.0889 1.9372 1765TIP3 OH261868 6.356 9.049 1.443 -0.2266 -0.4505 -0.5842 1765TIP3 H161869 6.369 8.988 1.515 0.5079 1.6080 1.1314 1765TIP3 H261870 6.434 9.041 1.389 0.0824 -0.6777 -0.1037 1766TIP3 OH261871 8.141 3.183 11.447 0.6139 0.4092 -0.6752 1766TIP3 H161872 8.077 3.114 11.430 -0.4768 1.5667 -1.4334 1766TIP3 H261873 8.189 3.152 11.523 0.0779 -1.1283 -0.9192 1767TIP3 OH261874 10.685 11.808 11.295 -0.2632 -0.4108 0.3249 1767TIP3 H161875 10.655 11.738 11.352 0.2234 -3.1414 -2.5000 1767TIP3 H261876 10.607 11.835 11.246 0.0799 -1.0792 -0.6225 1768TIP3 OH261877 0.709 9.724 10.418 0.9130 0.0110 0.3814 1768TIP3 H161878 0.725 9.810 10.456 0.5116 -0.0467 0.6838 1768TIP3 H261879 0.644 9.741 10.349 0.0475 -0.1936 1.1209 1769TIP3 OH261880 2.467 10.305 10.180 -0.1352 0.0327 -0.2384 1769TIP3 H161881 2.537 10.274 10.238 -0.2303 0.1191 -0.0768 1769TIP3 H261882 2.407 10.232 10.173 -0.2070 0.0794 -0.0978 1770TIP3 OH261883 6.008 0.558 1.907 0.2307 0.4662 -0.0633 1770TIP3 H161884 5.932 0.587 1.959 -0.3200 1.8213 -1.5276 1770TIP3 H261885 6.001 0.463 1.904 0.6514 0.2517 2.8294 1771TIP3 OH261886 3.560 1.572 2.556 0.0175 -0.0365 0.1080 1771TIP3 H161887 3.475 1.576 2.600 -0.0858 -0.2825 -0.0702 1771TIP3 H261888 3.558 1.491 2.506 0.3520 -0.0336 0.0891 1772TIP3 OH261889 3.635 8.934 1.936 0.1354 0.3409 0.1073 1772TIP3 H161890 3.564 8.924 1.999 -0.9388 -0.1585 -1.1345 1772TIP3 H261891 3.652 9.029 1.934 -0.3241 0.4395 0.5881 1773TIP3 OH261892 11.518 3.451 3.335 -0.4102 -0.5494 -0.2295 1773TIP3 H161893 11.430 3.471 3.302 -1.1079 -3.0000 -0.0797 1773TIP3 H261894 11.550 3.534 3.369 -3.8311 -0.0526 2.3540 1774TIP3 OH261895 1.084 4.167 11.946 0.2582 0.2782 -0.8774 1774TIP3 H161896 1.176 4.146 11.932 0.4952 -0.7411 1.5988 1774TIP3 H261897 1.036 4.097 11.902 0.8114 -0.9292 0.3505 1775TIP3 OH261898 1.359 1.018 12.234 0.3132 -0.2096 -0.2815 1775TIP3 H161899 1.401 0.938 12.265 -1.9055 -1.7051 -0.8307 1775TIP3 H261900 1.327 0.995 12.146 0.4097 1.6140 -0.8378 1776TIP3 OH261901 4.050 11.290 2.392 -0.4025 0.0469 -0.5777 1776TIP3 H161902 4.066 11.383 2.403 0.5044 -0.2820 1.2766 1776TIP3 H261903 4.130 11.256 2.353 0.9990 -0.5143 2.4535 1777TIP3 OH261904 0.013 4.348 7.853 0.3452 -0.1987 0.2620 1777TIP3 H161905 -0.017 4.439 7.856 -0.6471 -0.3841 -2.0884 1777TIP3 H261906 0.101 4.351 7.891 0.3033 1.7186 0.3008 1778TIP3 OH261907 1.982 2.620 1.046 0.0533 -0.3082 0.4865 1778TIP3 H161908 2.045 2.629 1.117 0.3475 0.1395 0.1742 1778TIP3 H261909 1.907 2.673 1.073 0.8187 1.2267 -0.2567 1779TIP3 OH261910 2.631 7.248 8.450 -0.6125 -0.2047 0.2498 1779TIP3 H161911 2.694 7.312 8.416 -0.7677 0.0638 0.4649 1779TIP3 H261912 2.620 7.186 8.378 -0.4956 0.0350 0.0219 1780TIP3 OH261913 6.353 5.105 4.256 -0.0772 -0.4101 -0.0410 1780TIP3 H161914 6.270 5.120 4.301 0.5603 0.8958 0.7673 1780TIP3 H261915 6.328 5.081 4.167 -1.3203 -0.3076 0.2639 1781TIP3 OH261916 10.219 11.130 8.447 0.5942 -0.7399 0.3298 1781TIP3 H161917 10.191 11.130 8.356 1.9957 -2.9925 -0.1791 1781TIP3 H261918 10.305 11.171 8.447 0.1097 0.2964 0.8376 1782TIP3 OH261919 1.723 8.434 1.352 -0.6645 -0.4235 -1.2268 1782TIP3 H161920 1.670 8.503 1.311 -0.0558 1.7736 1.3710 1782TIP3 H261921 1.812 8.469 1.353 -0.3205 -1.2725 0.0612 1783TIP3 OH261922 6.922 4.352 3.317 0.1101 0.2476 -0.1868 1783TIP3 H161923 6.983 4.283 3.293 -0.3668 0.0298 -0.7817 1783TIP3 H261924 6.935 4.420 3.251 -0.5430 0.0445 -0.5280 1784TIP3 OH261925 10.235 5.944 4.738 0.3119 0.5157 0.2115 1784TIP3 H161926 10.155 5.995 4.729 -0.3682 -0.5922 -0.2052 1784TIP3 H261927 10.295 5.983 4.674 1.4232 3.6495 2.8866 1785TIP3 OH261928 9.124 2.296 3.170 0.6720 0.4560 0.2183 1785TIP3 H161929 9.084 2.338 3.095 -0.3923 -0.1061 0.4507 1785TIP3 H261930 9.100 2.352 3.244 0.6921 0.3572 0.2991 1786TIP3 OH261931 2.339 7.017 2.125 -0.1137 0.3871 0.0587 1786TIP3 H161932 2.285 6.950 2.166 -1.1684 1.1384 -0.0554 1786TIP3 H261933 2.386 7.059 2.197 -1.4313 1.2425 0.4346 1787TIP3 OH261934 8.209 1.941 1.396 -0.0516 -0.4424 0.4850 1787TIP3 H161935 8.195 1.853 1.431 1.2312 0.0263 2.2836 1787TIP3 H261936 8.285 1.974 1.443 -0.7427 1.7921 0.1374 1788TIP3 OH261937 6.329 10.751 3.659 0.2642 0.1926 0.0072 1788TIP3 H161938 6.386 10.812 3.612 1.4900 -0.2097 0.8895 1788TIP3 H261939 6.371 10.741 3.745 -0.4773 -1.0741 0.2526 1789TIP3 OH261940 0.766 2.545 10.158 -0.2938 -0.6390 -0.4355 1789TIP3 H161941 0.839 2.489 10.131 -1.1731 -1.2809 -1.6439 1789TIP3 H261942 0.742 2.593 10.078 -0.7413 0.0791 0.1173 1790TIP3 OH261943 8.275 1.690 10.001 0.7319 -0.3203 -0.2111 1790TIP3 H161944 8.263 1.596 9.986 1.7236 -0.5444 0.3373 1790TIP3 H261945 8.356 1.697 10.051 0.8771 0.8633 -0.5737 1791TIP3 OH261946 6.300 8.812 8.476 0.2674 -0.0469 -0.3544 1791TIP3 H161947 6.264 8.757 8.407 1.0109 1.0971 -1.7154 1791TIP3 H261948 6.356 8.754 8.527 -1.7049 -1.3375 0.4591 1792TIP3 OH261949 8.222 1.445 9.676 -0.5290 0.0582 0.4984 1792TIP3 H161950 8.189 1.433 9.765 2.8253 -0.2897 1.8398 1792TIP3 H261951 8.214 1.359 9.635 -0.9228 -0.0996 0.8979 1793TIP3 OH261952 10.388 2.652 2.413 0.9795 0.0513 0.2178 1793TIP3 H161953 10.304 2.650 2.458 1.3702 1.9136 1.1422 1793TIP3 H261954 10.452 2.621 2.477 1.3194 1.1197 0.4154 1794TIP3 OH261955 9.693 2.432 2.814 0.0188 -0.6900 -0.3458 1794TIP3 H161956 9.615 2.394 2.855 0.3043 -0.3854 0.4831 1794TIP3 H261957 9.676 2.425 2.720 -0.3355 -2.0468 -0.2041 1795TIP3 OH261958 10.282 9.807 0.804 -0.0349 -0.2266 -0.9090 1795TIP3 H161959 10.221 9.870 0.764 1.6205 2.5079 0.5891 1795TIP3 H261960 10.364 9.856 0.813 0.9944 -2.2109 1.4859 1796TIP3 OH261961 0.490 0.753 1.134 0.6447 -0.7511 -0.3841 1796TIP3 H161962 0.494 0.713 1.220 -0.5230 -0.3731 -0.1399 1796TIP3 H261963 0.444 0.836 1.148 -0.0523 -0.9411 -1.4567 1797TIP3 OH261964 1.726 10.393 0.497 0.2448 -0.0319 0.0924 1797TIP3 H161965 1.698 10.354 0.580 -1.2713 0.2965 -0.2330 1797TIP3 H261966 1.820 10.376 0.493 0.3473 -0.0658 1.8625 1798TIP3 OH261967 6.485 3.817 1.381 -0.1025 -0.3371 0.2601 1798TIP3 H161968 6.401 3.856 1.360 -0.8273 -1.2985 1.2675 1798TIP3 H261969 6.539 3.890 1.411 -0.3681 0.3807 -0.9243 1799TIP3 OH261970 1.895 10.261 8.523 0.4239 -0.3175 0.0225 1799TIP3 H161971 1.858 10.343 8.489 2.6791 0.1116 -1.6933 1799TIP3 H261972 1.850 10.247 8.606 -3.8431 -0.1723 -1.9979 1800TIP3 OH261973 8.345 11.820 8.461 0.2551 0.3781 0.2151 1800TIP3 H161974 8.392 11.843 8.381 -0.5675 -0.8376 -0.6323 1800TIP3 H261975 8.396 11.748 8.498 -0.5627 -0.5182 -0.3726 1801TIP3 OH261976 2.335 8.441 4.105 0.7459 0.1468 0.4907 1801TIP3 H161977 2.322 8.467 4.197 0.4311 1.3406 0.1380 1801TIP3 H261978 2.358 8.523 4.061 -1.2625 0.0463 -0.8859 1802TIP3 OH261979 8.116 8.770 10.682 0.5730 -0.7892 -0.9871 1802TIP3 H161980 8.124 8.803 10.593 0.1895 -2.4997 -1.6794 1802TIP3 H261981 8.204 8.742 10.706 0.6140 -0.6215 -0.9405 1803TIP3 OH261982 8.173 2.938 1.567 0.6327 -0.1083 -0.5869 1803TIP3 H161983 8.258 2.977 1.546 1.3694 -1.0861 0.4569 1803TIP3 H261984 8.164 2.950 1.661 -0.0022 -0.7414 -0.5615 1804TIP3 OH261985 11.110 0.781 9.164 -0.4250 -0.2739 -0.1077 1804TIP3 H161986 11.193 0.786 9.116 -0.3113 2.7564 0.2081 1804TIP3 H261987 11.132 0.738 9.246 0.5994 -0.4935 -0.4878 1805TIP3 OH261988 9.521 5.807 10.075 -0.2568 0.2215 -0.0228 1805TIP3 H161989 9.520 5.711 10.079 0.1679 0.2113 -0.1054 1805TIP3 H261990 9.463 5.828 10.002 -0.0876 0.0115 -0.2214 1806TIP3 OH261991 3.774 1.476 0.952 -0.0917 -0.0454 -0.0663 1806TIP3 H161992 3.773 1.433 0.867 1.8623 0.3892 -0.3502 1806TIP3 H261993 3.833 1.423 1.005 -0.4414 0.3044 0.6919 1807TIP3 OH261994 8.555 4.065 10.372 -0.1142 -0.3745 -0.3454 1807TIP3 H161995 8.484 4.002 10.363 -0.8879 0.3089 0.8154 1807TIP3 H261996 8.634 4.011 10.373 -0.7850 -1.3939 0.9945 1808TIP3 OH261997 9.141 8.240 4.508 0.2239 -0.9122 0.0181 1808TIP3 H161998 9.186 8.324 4.511 -0.7295 -0.4017 0.9825 1808TIP3 H261999 9.059 8.255 4.557 0.2641 -2.5361 0.6588 1809TIP3 OH262000 10.398 9.826 1.316 -0.2816 -0.1893 -0.0575 1809TIP3 H162001 10.320 9.771 1.322 -0.5001 0.1562 0.2952 1809TIP3 H262002 10.472 9.765 1.320 -0.5389 -0.5709 -1.0112 1810TIP3 OH262003 7.505 3.696 0.802 1.0369 0.3620 -0.0714 1810TIP3 H162004 7.570 3.732 0.741 -0.4251 0.4868 -1.6476 1810TIP3 H262005 7.468 3.773 0.845 1.2112 0.3698 0.0656 1811TIP3 OH262006 7.107 2.841 12.497 0.2948 -0.1914 -0.1899 1811TIP3 H162007 7.151 2.772 12.547 0.4472 -0.2410 -0.3923 1811TIP3 H262008 7.127 2.821 12.406 -1.3617 -1.0777 -0.4007 1812TIP3 OH262009 8.651 9.328 12.843 0.2249 -0.2951 0.1940 1812TIP3 H162010 8.690 9.377 12.915 0.5820 -0.8106 0.3604 1812TIP3 H262011 8.557 9.334 12.858 0.1095 2.4117 -1.1599 1813TIP3 OH262012 2.259 9.592 1.630 0.2966 -0.2537 -0.3581 1813TIP3 H162013 2.327 9.655 1.651 0.9429 -1.1840 0.4616 1813TIP3 H262014 2.177 9.639 1.645 0.7596 0.1456 1.0775 1814TIP3 OH262015 5.414 8.197 9.832 -0.5242 0.0164 0.6544 1814TIP3 H162016 5.393 8.253 9.757 -1.6115 -0.1825 0.7929 1814TIP3 H262017 5.509 8.202 9.840 -0.3773 -0.0159 -0.7867 1815TIP3 OH262018 6.220 5.314 2.812 0.3487 0.5635 -0.4563 1815TIP3 H162019 6.258 5.365 2.741 -0.2709 1.3056 -0.2673 1815TIP3 H262020 6.126 5.313 2.794 0.3436 -0.5516 -0.4787 1816TIP3 OH262021 2.646 0.594 8.102 0.8767 -0.1039 -0.2231 1816TIP3 H162022 2.724 0.547 8.131 -0.1632 -0.3160 2.4883 1816TIP3 H262023 2.588 0.527 8.068 0.9242 -0.2448 -0.0227 1817TIP3 OH262024 9.745 5.980 0.805 0.1697 -0.3798 0.0445 1817TIP3 H162025 9.660 5.939 0.788 0.0601 0.4261 -1.4987 1817TIP3 H262026 9.724 6.065 0.843 0.3155 -0.5897 0.5956 1818TIP3 OH262027 2.360 9.082 10.664 0.1233 0.0501 0.0695 1818TIP3 H162028 2.404 8.997 10.660 0.1621 -0.0424 1.7678 1818TIP3 H262029 2.403 9.128 10.735 -2.9123 -0.3472 2.3747 1819TIP3 OH262030 5.420 4.954 9.992 0.0927 0.1928 0.0619 1819TIP3 H162031 5.480 4.995 9.929 -0.6273 -0.8053 -1.3124 1819TIP3 H262032 5.477 4.899 10.046 0.3000 -2.2154 -2.4212 1820TIP3 OH262033 4.589 0.834 8.434 0.7647 0.4480 -0.0385 1820TIP3 H162034 4.513 0.847 8.491 1.6190 0.1572 1.2164 1820TIP3 H262035 4.628 0.752 8.464 -0.4350 -1.4069 -3.0551 1821TIP3 OH262036 9.481 1.538 3.340 0.1369 -0.4091 0.3825 1821TIP3 H162037 9.386 1.534 3.356 0.1787 0.9823 1.1225 1821TIP3 H262038 9.510 1.615 3.387 1.5410 -0.3966 -0.4445 1822TIP3 OH262039 2.965 11.839 8.731 -0.3848 0.2427 0.3577 1822TIP3 H162040 3.003 11.918 8.769 2.4787 0.3201 -2.2274 1822TIP3 H262041 2.885 11.869 8.686 -1.1568 0.9618 2.1419 1823TIP3 OH262042 6.043 5.076 0.432 -0.3257 0.4740 -0.1282 1823TIP3 H162043 5.955 5.068 0.397 -0.6597 0.4725 0.7073 1823TIP3 H262044 6.100 5.051 0.359 -1.0246 0.1205 -0.5588 1824TIP3 OH262045 8.398 2.859 2.901 0.0178 -0.2821 0.6524 1824TIP3 H162046 8.483 2.852 2.946 0.7209 -1.2773 -0.7690 1824TIP3 H262047 8.419 2.848 2.808 -1.6758 -0.5239 0.2712 1825TIP3 OH262048 8.724 11.808 2.003 0.5545 0.2810 -0.1007 1825TIP3 H162049 8.722 11.793 2.097 0.5548 1.4953 0.1042 1825TIP3 H262050 8.644 11.858 1.985 0.2409 -0.4559 -0.8525 1826TIP3 OH262051 2.708 6.424 11.160 0.5566 -0.1743 -0.0969 1826TIP3 H162052 2.783 6.478 11.187 0.6880 -0.3386 -0.1280 1826TIP3 H262053 2.645 6.487 11.125 -0.4312 0.2837 2.3154 1827TIP3 OH262054 0.838 7.045 10.165 0.0030 -0.1142 -0.0778 1827TIP3 H162055 0.881 7.102 10.101 -1.4036 -0.4770 -1.4396 1827TIP3 H262056 0.907 7.020 10.226 1.3232 0.6246 -1.2024 1828TIP3 OH262057 9.385 0.972 4.508 0.8003 0.0800 -0.6669 1828TIP3 H162058 9.327 0.974 4.584 0.9522 -1.2369 -0.4816 1828TIP3 H262059 9.424 1.059 4.504 0.4923 0.2827 0.5317 1829TIP3 OH262060 4.986 8.786 5.125 -0.1814 0.8210 -0.2313 1829TIP3 H162061 5.053 8.844 5.162 -0.2722 1.5948 -1.2465 1829TIP3 H262062 4.915 8.845 5.100 -0.6601 0.1568 -0.4429 1830TIP3 OH262063 6.711 10.041 3.329 -0.4353 -0.5794 0.3475 1830TIP3 H162064 6.651 10.030 3.402 0.6303 -0.3327 1.2917 1830TIP3 H262065 6.709 10.135 3.311 1.7709 -0.0821 2.2930 1831TIP3 OH262066 9.495 4.072 9.638 -0.1261 0.1394 -0.0075 1831TIP3 H162067 9.527 4.004 9.579 -2.5856 -3.6613 2.5662 1831TIP3 H262068 9.524 4.043 9.725 -0.4325 3.0038 1.1466 1832TIP3 OH262069 11.727 1.953 9.987 0.1202 0.2397 -0.5746 1832TIP3 H162070 11.712 1.905 10.069 -0.4902 -0.8459 -1.3020 1832TIP3 H262071 11.753 2.041 10.015 0.4379 -0.2635 0.7856 1833TIP3 OH262072 9.582 0.924 3.860 0.2714 -0.3783 0.0453 1833TIP3 H162073 9.616 1.013 3.851 -0.2641 -0.2891 -1.3680 1833TIP3 H262074 9.487 0.934 3.853 -0.0218 -0.7909 2.4691 1834TIP3 OH262075 7.868 3.133 0.255 0.1665 0.4028 0.2697 1834TIP3 H162076 7.916 3.172 0.181 -0.3419 -0.1299 -0.3592 1834TIP3 H262077 7.878 3.196 0.326 -0.5524 1.6504 -0.6881 1835TIP3 OH262078 10.280 3.358 10.614 -0.2947 0.3931 0.1064 1835TIP3 H162079 10.314 3.448 10.610 1.3599 -0.2464 -1.9773 1835TIP3 H262080 10.281 3.337 10.707 1.4958 1.7686 0.4662 1836TIP3 OH262081 1.490 7.862 10.481 0.0473 0.0997 0.4995 1836TIP3 H162082 1.547 7.797 10.440 -0.5505 -0.8400 1.1324 1836TIP3 H262083 1.545 7.940 10.487 1.1732 -0.6792 0.7854 1837TIP3 OH262084 4.016 3.254 11.516 -0.0577 0.5987 0.2688 1837TIP3 H162085 3.993 3.311 11.589 0.0506 0.6500 0.2625 1837TIP3 H262086 3.936 3.249 11.464 0.6845 2.9712 -1.2399 1838TIP3 OH262087 6.151 1.120 3.792 -0.2600 -0.3383 0.0395 1838TIP3 H162088 6.157 1.108 3.887 0.6532 0.2254 0.0579 1838TIP3 H262089 6.171 1.034 3.756 -0.3723 -0.4944 0.3451 1839TIP3 OH262090 4.227 0.405 9.803 -0.5458 -0.6801 0.4585 1839TIP3 H162091 4.245 0.402 9.897 -1.9398 -2.5611 0.7337 1839TIP3 H262092 4.193 0.318 9.783 -0.5344 -0.2212 -1.7472 1840TIP3 OH262093 1.861 5.216 0.783 -0.8325 -0.0344 0.0085 1840TIP3 H162094 1.858 5.198 0.689 -0.3968 -1.5097 0.2560 1840TIP3 H262095 1.952 5.238 0.801 0.2398 -4.2708 0.7802 1841TIP3 OH262096 1.219 9.845 1.316 -0.0411 0.2814 0.0141 1841TIP3 H162097 1.230 9.851 1.221 1.5556 -0.4360 0.1169 1841TIP3 H262098 1.255 9.928 1.349 0.0571 0.2322 0.0320 1842TIP3 OH262099 11.449 2.342 11.917 0.2911 0.2685 0.4332 1842TIP3 H162100 11.456 2.247 11.904 -0.2271 0.3125 -0.2527 1842TIP3 H262101 11.365 2.354 11.962 -0.3338 0.4937 -0.7531 1843TIP3 OH262102 3.198 0.766 2.963 0.9148 0.4637 -0.7384 1843TIP3 H162103 3.267 0.794 3.023 3.4107 -1.9723 -2.2301 1843TIP3 H262104 3.182 0.842 2.907 -0.1606 2.1677 1.6870 1844TIP3 OH262105 10.456 0.721 0.946 0.1596 0.0525 0.3678 1844TIP3 H162106 10.537 0.739 0.897 -0.7719 0.5926 -1.0657 1844TIP3 H262107 10.396 0.790 0.918 -0.7093 -0.1529 1.6494 1845TIP3 OH262108 4.580 3.421 3.616 0.3041 0.1335 -0.7110 1845TIP3 H162109 4.672 3.409 3.641 0.4187 2.9436 0.5456 1845TIP3 H262110 4.584 3.455 3.527 0.4024 -0.7649 -1.0590 1846TIP3 OH262111 2.285 6.774 10.697 -0.6159 -0.2590 -0.1044 1846TIP3 H162112 2.211 6.753 10.754 -0.2105 0.5773 0.7529 1846TIP3 H262113 2.260 6.857 10.656 -0.1578 0.0273 0.1933 1847TIP3 OH262114 3.996 10.273 10.431 0.2818 0.3907 -0.4674 1847TIP3 H162115 3.907 10.239 10.430 0.0158 1.0597 0.0079 1847TIP3 H262116 4.035 10.240 10.512 0.7564 -0.6108 -1.0883 1848TIP3 OH262117 9.274 9.924 8.903 -0.3196 0.6531 -0.0791 1848TIP3 H162118 9.188 9.896 8.935 -0.3126 0.6221 -0.0861 1848TIP3 H262119 9.269 10.019 8.898 -0.0012 0.7459 0.9621 1849TIP3 OH262120 5.204 2.140 2.996 -0.2044 0.8334 0.2745 1849TIP3 H162121 5.151 2.214 2.966 -1.1969 0.4462 1.0114 1849TIP3 H262122 5.141 2.081 3.038 0.7827 0.2471 0.9758 1850TIP3 OH262123 10.266 5.248 2.919 0.6107 -0.3997 -0.1923 1850TIP3 H162124 10.229 5.183 2.978 1.0943 -0.0441 0.5152 1850TIP3 H262125 10.316 5.307 2.976 -1.7558 2.0365 -0.4563 1851TIP3 OH262126 10.478 9.587 12.609 0.2283 -0.4105 -0.7757 1851TIP3 H162127 10.465 9.510 12.666 -1.2432 -0.0905 -0.6243 1851TIP3 H262128 10.390 9.607 12.577 0.4424 1.6830 -0.1982 1852TIP3 OH262129 5.902 11.589 8.117 -0.1402 0.2136 -0.1869 1852TIP3 H162130 5.950 11.597 8.200 -1.4206 -0.9721 0.7188 1852TIP3 H262131 5.838 11.520 8.133 -0.6393 0.1770 -2.0875 1853TIP3 OH262132 7.595 11.697 3.299 -0.1956 -0.4331 -0.2388 1853TIP3 H162133 7.651 11.762 3.257 -1.0841 0.6693 0.2100 1853TIP3 H262134 7.525 11.680 3.236 -0.5595 -0.1146 0.0699 1854TIP3 OH262135 7.987 11.119 0.364 0.4162 0.3943 -0.2372 1854TIP3 H162136 7.955 11.195 0.315 1.1618 0.8471 -0.0347 1854TIP3 H262137 8.036 11.157 0.437 0.4532 -0.2839 0.0962 1855TIP3 OH262138 9.253 10.939 1.831 -0.3935 -0.1380 -0.2694 1855TIP3 H162139 9.313 10.871 1.800 1.7416 0.8951 1.3113 1855TIP3 H262140 9.167 10.909 1.803 0.6301 -2.6509 -1.0633 1856TIP3 OH262141 5.198 2.721 8.456 -0.1407 0.4144 0.3493 1856TIP3 H162142 5.264 2.653 8.440 0.4490 1.1538 -0.4312 1856TIP3 H262143 5.213 2.785 8.387 -2.1479 0.2554 -0.2854 1857TIP3 OH262144 5.414 2.877 2.443 0.5067 0.3009 0.4240 1857TIP3 H162145 5.446 2.966 2.462 -0.5652 0.4773 1.4604 1857TIP3 H262146 5.437 2.826 2.520 1.6985 -0.5161 -0.4332 1858TIP3 OH262147 10.132 7.774 11.046 -0.6062 -0.1688 0.7581 1858TIP3 H162148 10.057 7.820 11.008 0.7126 -0.6850 -2.8978 1858TIP3 H262149 10.149 7.820 11.128 -3.0507 1.9195 0.2425 1859TIP3 OH262150 0.993 3.902 2.514 -0.0568 0.1649 0.0108 1859TIP3 H162151 0.977 3.901 2.608 0.0878 -1.8593 0.0484 1859TIP3 H262152 1.083 3.933 2.505 -0.1829 0.6905 0.5029 1860TIP3 OH262153 9.078 4.774 5.229 0.0275 -0.1969 0.9018 1860TIP3 H162154 9.003 4.758 5.287 -0.6404 -1.1564 -0.1773 1860TIP3 H262155 9.111 4.686 5.209 1.1261 0.1987 0.9340 1861TIP3 OH262156 0.439 9.400 11.176 1.2305 0.5410 0.4020 1861TIP3 H162157 0.417 9.408 11.269 1.1463 0.1402 0.4184 1861TIP3 H262158 0.508 9.464 11.162 2.8881 -0.9639 1.2637 1862TIP3 OH262159 4.977 2.295 3.762 0.1778 0.2368 -0.0024 1862TIP3 H162160 4.934 2.351 3.827 0.6056 -0.2298 0.6916 1862TIP3 H262161 4.916 2.293 3.688 -0.2450 0.8979 0.3136 1863TIP3 OH262162 2.354 9.875 2.748 -0.1975 -0.1536 0.4285 1863TIP3 H162163 2.268 9.908 2.722 0.9968 1.8171 -1.2508 1863TIP3 H262164 2.364 9.793 2.699 -0.0115 1.0520 -1.6617 1864TIP3 OH262165 9.260 3.683 0.107 -0.3065 0.3206 -0.3096 1864TIP3 H162166 9.236 3.609 0.163 1.1271 0.8473 1.0943 1864TIP3 H262167 9.233 3.657 0.019 -0.8639 -1.3761 0.3307 1865TIP3 OH262168 6.243 1.293 9.091 0.2544 -0.5066 0.4749 1865TIP3 H162169 6.309 1.301 9.022 0.8618 2.2338 1.2103 1865TIP3 H262170 6.238 1.200 9.110 0.3662 -1.3232 -2.9199 1866TIP3 OH262171 1.265 6.662 3.773 -0.0346 -0.7411 0.2229 1866TIP3 H162172 1.269 6.743 3.824 -1.5735 0.3580 -1.2496 1866TIP3 H262173 1.335 6.607 3.808 -0.3689 0.3240 2.7838 1867TIP3 OH262174 5.890 0.667 3.180 0.1115 -0.6404 0.0015 1867TIP3 H162175 5.855 0.736 3.237 2.0724 -0.4270 1.0375 1867TIP3 H262176 5.889 0.589 3.236 -0.4361 -1.0645 -0.5869 1868TIP3 OH262177 10.340 7.242 12.712 0.0741 0.0987 0.2904 1868TIP3 H162178 10.319 7.150 12.728 1.8108 -0.4796 -0.4367 1868TIP3 H262179 10.311 7.257 12.622 -0.0465 0.2053 0.3483 1869TIP3 OH262180 6.760 6.718 3.666 -0.4617 -0.0833 -0.0644 1869TIP3 H162181 6.711 6.658 3.721 -0.7883 1.2070 1.1300 1869TIP3 H262182 6.848 6.681 3.663 -0.7027 -0.7250 0.4632 1870TIP3 OH262183 2.041 6.441 10.456 0.7039 -0.0356 0.5999 1870TIP3 H162184 2.017 6.394 10.376 2.6336 -0.6569 0.3430 1870TIP3 H262185 1.981 6.408 10.522 -0.3401 -0.1657 -0.3789 1871TIP3 OH262186 8.731 6.746 0.170 -0.0161 0.0086 -0.0528 1871TIP3 H162187 8.776 6.663 0.187 -0.8301 -0.5212 -0.4460 1871TIP3 H262188 8.766 6.806 0.236 -1.6470 -1.4556 2.3265 1872TIP3 OH262189 3.819 5.104 11.658 0.1988 0.1490 0.5577 1872TIP3 H162190 3.788 5.058 11.581 2.5026 1.1544 -1.1001 1872TIP3 H262191 3.865 5.038 11.709 0.9364 -0.0265 -0.3061 1873TIP3 OH262192 0.684 4.282 1.612 0.7057 0.1472 -0.2145 1873TIP3 H162193 0.701 4.364 1.659 0.3950 -0.6242 1.2970 1873TIP3 H262194 0.697 4.305 1.520 1.2343 1.7401 0.2126 1874TIP3 OH262195 3.146 5.031 10.731 0.2180 -0.5602 -0.5414 1874TIP3 H162196 3.140 5.126 10.740 -0.2510 -0.6616 0.3488 1874TIP3 H262197 3.231 5.016 10.689 0.3319 0.2459 -0.6088 1875TIP3 OH262198 5.664 6.202 11.121 0.2887 0.5160 -0.1962 1875TIP3 H162199 5.717 6.182 11.198 0.9515 -0.8673 -0.9675 1875TIP3 H262200 5.603 6.129 11.115 2.5043 -1.3372 -2.8848 1876TIP3 OH262201 3.773 5.356 11.823 0.1966 -0.0707 0.2474 1876TIP3 H162202 3.778 5.281 11.764 -1.3937 0.6352 -0.8918 1876TIP3 H262203 3.820 5.330 11.902 -0.0480 -2.1291 -0.2505 1877TIP3 OH262204 4.362 2.985 12.890 1.0224 -0.0140 -0.2662 1877TIP3 H162205 4.292 2.938 12.845 0.3389 -0.2164 0.9504 1877TIP3 H262206 4.373 2.937 12.973 -0.4777 2.5097 1.5587 1878TIP3 OH262207 10.765 6.210 11.961 0.4798 -0.0601 -0.0874 1878TIP3 H162208 10.835 6.149 11.936 0.2231 -0.9210 1.1820 1878TIP3 H262209 10.808 6.275 12.016 0.2080 -0.9952 1.2948 1879TIP3 OH262210 5.231 2.247 3.909 0.2803 0.0287 -0.1272 1879TIP3 H162211 5.195 2.236 3.997 0.1055 -1.0969 -0.3237 1879TIP3 H262212 5.154 2.245 3.851 0.5602 -1.9570 -0.5116 1880TIP3 OH262213 1.184 3.816 3.849 -0.2362 0.1374 0.2073 1880TIP3 H162214 1.214 3.846 3.935 2.0217 0.6909 -0.6951 1880TIP3 H262215 1.259 3.767 3.814 -2.7348 -4.5559 0.5163 1881TIP3 OH262216 6.807 2.082 1.269 -0.1004 0.2550 0.0259 1881TIP3 H162217 6.750 2.090 1.193 0.4870 -1.2051 -0.6096 1881TIP3 H262218 6.766 2.012 1.321 -1.2160 2.0675 1.7653 1882TIP3 OH262219 7.382 10.128 2.358 -0.9287 -0.1315 0.3588 1882TIP3 H162220 7.289 10.113 2.375 -0.9018 0.5488 1.1303 1882TIP3 H262221 7.395 10.221 2.374 -0.4322 0.1212 -1.3170 1883TIP3 OH262222 8.659 5.321 4.687 0.3914 0.4053 0.2064 1883TIP3 H162223 8.611 5.248 4.726 -0.2268 1.2584 1.0884 1883TIP3 H262224 8.751 5.302 4.707 0.2510 -0.2443 0.2409 1884TIP3 OH262225 0.375 6.225 4.350 0.4669 0.1271 -0.1754 1884TIP3 H162226 0.359 6.203 4.441 -1.3742 0.8439 -0.2806 1884TIP3 H262227 0.349 6.317 4.342 0.6579 0.0973 -1.4014 1885TIP3 OH262228 4.571 1.832 11.229 -0.0362 -0.1593 -0.1111 1885TIP3 H162229 4.500 1.769 11.237 -0.9708 0.7979 -0.7670 1885TIP3 H262230 4.581 1.869 11.317 -0.9733 0.3619 -0.2179 1886TIP3 OH262231 11.108 0.717 0.995 0.2263 -0.1625 -0.4765 1886TIP3 H162232 11.016 0.688 0.998 -0.5838 2.2353 0.2840 1886TIP3 H262233 11.158 0.636 0.982 -1.8440 -1.8538 1.2014 1887TIP3 OH262234 5.817 9.122 2.347 0.1392 -0.2057 0.4955 1887TIP3 H162235 5.894 9.160 2.306 -1.1562 1.6310 -0.4022 1887TIP3 H262236 5.798 9.043 2.295 0.3889 0.3250 -0.4140 1888TIP3 OH262237 3.489 4.939 2.500 -0.1155 0.3938 -0.1464 1888TIP3 H162238 3.487 4.845 2.480 0.2249 0.0094 1.4836 1888TIP3 H262239 3.503 4.981 2.415 -0.1121 -1.0321 -0.8891 1889TIP3 OH262240 3.627 1.413 1.803 -0.3879 -0.4368 -0.1390 1889TIP3 H162241 3.662 1.502 1.810 1.1705 -1.1163 1.7909 1889TIP3 H262242 3.692 1.365 1.752 -1.0182 -0.5918 -0.8154 1890TIP3 OH262243 0.529 11.807 0.767 0.1450 0.4204 -0.3914 1890TIP3 H162244 0.485 11.787 0.684 -1.3754 0.5310 0.3683 1890TIP3 H262245 0.488 11.888 0.797 1.9779 1.4068 -0.4138 1891TIP3 OH262246 3.757 4.489 10.198 -0.1615 -0.1524 -0.4778 1891TIP3 H162247 3.769 4.413 10.141 -3.1132 -0.4995 -0.7991 1891TIP3 H262248 3.736 4.451 10.284 -1.5859 0.2584 -0.6247 1892TIP3 OH262249 1.477 9.327 1.696 0.1500 0.1270 0.6298 1892TIP3 H162250 1.411 9.329 1.765 1.1935 -0.1835 1.6639 1892TIP3 H262251 1.560 9.338 1.742 0.8593 0.0208 -0.5902 1893TIP3 OH262252 2.994 9.713 3.020 -0.7277 0.6247 0.2425 1893TIP3 H162253 2.937 9.757 2.957 -1.2349 -0.5769 -0.1702 1893TIP3 H262254 3.072 9.769 3.026 -1.9513 2.3521 0.8941 1894TIP3 OH262255 7.256 4.742 9.939 -0.0423 0.0283 -0.3484 1894TIP3 H162256 7.316 4.804 9.899 0.4396 0.4602 1.0051 1894TIP3 H262257 7.194 4.796 9.988 0.0704 -0.5214 0.4218 1895TIP3 OH262258 1.310 1.654 2.344 0.4760 0.2095 -0.4638 1895TIP3 H162259 1.226 1.610 2.354 0.0658 1.0151 -0.2937 1895TIP3 H262260 1.375 1.586 2.363 -0.1712 0.3104 2.6127 1896TIP3 OH262261 5.655 1.194 2.935 0.4052 -0.1784 0.3907 1896TIP3 H162262 5.707 1.188 2.856 1.4840 -0.7419 1.1274 1896TIP3 H262263 5.594 1.266 2.918 -1.0756 -1.8306 -1.8968 1897TIP3 OH262264 8.992 0.679 0.711 -0.2413 0.2639 -0.2021 1897TIP3 H162265 9.054 0.611 0.683 1.5206 1.7771 -0.2333 1897TIP3 H262266 8.966 0.654 0.799 0.2930 -0.5116 -0.2574 1898TIP3 OH262267 3.635 2.073 0.531 -0.2190 0.3038 0.2524 1898TIP3 H162268 3.713 2.039 0.574 0.4932 -0.2737 -1.4152 1898TIP3 H262269 3.624 2.161 0.567 1.1647 0.3807 0.5479 1899TIP3 OH262270 6.676 6.975 2.814 0.0431 0.5199 0.8875 1899TIP3 H162271 6.674 6.992 2.720 -1.9946 0.1526 0.8225 1899TIP3 H262272 6.757 7.018 2.844 1.0027 0.2089 -1.0764 1900TIP3 OH262273 4.085 3.267 12.760 0.7144 -0.6909 -0.2832 1900TIP3 H162274 4.046 3.344 12.718 -0.9811 -0.7114 1.1343 1900TIP3 H262275 4.091 3.202 12.690 -1.0822 -0.3985 -0.7699 1901TIP3 OH262276 9.366 8.233 2.729 -0.2916 -0.1341 -0.5458 1901TIP3 H162277 9.444 8.277 2.699 -0.2681 0.0305 -0.2505 1901TIP3 H262278 9.376 8.143 2.699 -1.0655 0.3883 -2.4940 1902TIP3 OH262279 10.192 2.624 12.333 0.4033 0.7056 -0.0673 1902TIP3 H162280 10.143 2.670 12.402 -0.9654 0.7112 -1.0239 1902TIP3 H262281 10.153 2.537 12.329 0.8978 0.4956 -0.4098 1903TIP3 OH262282 7.927 1.365 12.760 -0.1902 -0.0883 -0.3881 1903TIP3 H162283 7.947 1.431 12.826 -0.0004 -0.3706 -0.1608 1903TIP3 H262284 7.970 1.286 12.792 -0.0227 -0.2035 -0.8937 1904TIP3 OH262285 8.779 5.538 10.790 0.6242 -0.1500 0.2171 1904TIP3 H162286 8.808 5.596 10.720 -1.1566 0.4765 -0.0370 1904TIP3 H262287 8.784 5.591 10.869 -0.5510 0.2284 0.0534 1905TIP3 OH262288 2.822 7.721 12.215 -0.1509 0.7993 0.1385 1905TIP3 H162289 2.906 7.675 12.219 -1.3558 -1.6666 -0.7153 1905TIP3 H262290 2.775 7.694 12.294 -1.0297 0.1521 -0.5698 1906TIP3 OH262291 8.209 10.241 11.524 -0.5142 0.2252 -0.3870 1906TIP3 H162292 8.216 10.219 11.617 -2.1450 3.9012 0.7678 1906TIP3 H262293 8.121 10.214 11.499 -0.8994 1.2627 -0.1940 1907TIP3 OH262294 8.124 7.912 11.194 0.0022 -0.1128 0.2398 1907TIP3 H162295 8.193 7.900 11.259 0.9597 -0.7852 -0.8801 1907TIP3 H262296 8.077 7.991 11.224 0.5981 -0.2312 1.5615 1908TIP3 OH262297 8.782 5.439 12.774 -0.1665 0.0221 -0.2274 1908TIP3 H162298 8.747 5.350 12.764 -0.5680 0.2616 -1.0359 1908TIP3 H262299 8.808 5.444 12.866 -1.9836 -0.2717 0.3363 1909TIP3 OH262300 9.478 9.846 8.744 0.6568 -0.4093 0.1442 1909TIP3 H162301 9.409 9.844 8.811 0.0617 -1.0399 -0.4633 1909TIP3 H262302 9.559 9.861 8.793 0.0134 1.1387 0.8147 1910TIP3 OH262303 8.799 0.403 1.496 -0.2332 0.1154 -0.3529 1910TIP3 H162304 8.847 0.355 1.564 0.2949 1.4273 0.2324 1910TIP3 H262305 8.842 0.377 1.414 1.5628 1.2971 0.1652 1911TIP3 OH262306 8.902 8.525 4.088 -0.0374 0.6304 0.3432 1911TIP3 H162307 8.896 8.548 3.995 1.7690 1.1231 0.3020 1911TIP3 H262308 8.860 8.598 4.134 -1.0497 0.3244 -0.0696 1912TIP3 OH262309 10.693 10.652 7.819 0.7585 0.0903 0.5224 1912TIP3 H162310 10.747 10.573 7.826 1.5104 0.7601 3.8075 1912TIP3 H262311 10.751 10.718 7.782 0.1430 -0.7548 -2.1852 1913TIP3 OH262312 6.721 3.155 9.697 0.1141 -0.4107 0.8694 1913TIP3 H162313 6.671 3.196 9.626 1.7048 0.5122 0.2409 1913TIP3 H262314 6.659 3.153 9.771 -0.6446 1.3773 0.3470 1914TIP3 OH262315 4.151 3.333 1.604 0.5943 -0.0642 0.1449 1914TIP3 H162316 4.069 3.306 1.563 1.5224 -0.1252 -1.8033 1914TIP3 H262317 4.219 3.287 1.554 1.7952 -1.6955 3.0018 1915TIP3 OH262318 7.579 2.825 3.528 -0.1374 -0.1040 0.0084 1915TIP3 H162319 7.539 2.858 3.447 -0.8879 -1.8794 -0.3960 1915TIP3 H262320 7.522 2.753 3.555 0.4044 0.1020 1.8517 1916TIP3 OH262321 2.917 7.477 10.686 -0.4282 -0.5559 -0.3792 1916TIP3 H162322 2.921 7.392 10.642 3.2453 -1.6381 1.6088 1916TIP3 H262323 2.893 7.457 10.776 -1.7374 0.8534 -0.3701 1917TIP3 OH262324 7.807 3.502 10.769 -0.0345 0.1838 -0.2413 1917TIP3 H162325 7.721 3.469 10.744 0.2952 -1.0434 0.1877 1917TIP3 H262326 7.793 3.596 10.784 -1.5580 -0.1948 0.9551 1918TIP3 OH262327 9.628 2.002 12.561 0.2004 0.9224 -0.0193 1918TIP3 H162328 9.635 2.010 12.466 -1.1551 1.7353 -0.0783 1918TIP3 H262329 9.541 1.965 12.576 0.5250 0.4945 0.9053 1919TIP3 OH262330 5.714 2.795 10.168 -0.0258 -0.7516 0.5319 1919TIP3 H162331 5.708 2.873 10.224 -0.3334 -2.2176 2.6859 1919TIP3 H262332 5.790 2.811 10.112 -1.2030 1.8873 -0.4548 1920TIP3 OH262333 5.997 10.813 8.845 0.1028 0.4858 0.7617 1920TIP3 H162334 5.919 10.870 8.846 -1.3630 -1.4081 0.0507 1920TIP3 H262335 6.050 10.846 8.917 -0.5044 2.9383 0.2070 1921TIP3 OH262336 4.646 1.943 0.029 -0.3231 0.1700 -0.9043 1921TIP3 H162337 4.674 1.959 0.119 -1.9664 2.8968 -0.7548 1921TIP3 H262338 4.571 1.884 0.037 0.5679 -0.9752 -0.6901 1922TIP3 OH262339 9.127 10.315 0.397 -0.0585 0.2022 0.4981 1922TIP3 H162340 9.142 10.269 0.315 -1.8017 -0.7634 0.6642 1922TIP3 H262341 9.056 10.266 0.439 -0.2508 1.5813 1.8698 1923TIP3 OH262342 5.090 6.760 11.908 -0.1686 0.1205 -0.4177 1923TIP3 H162343 5.171 6.768 11.959 0.8561 -1.3510 -1.6842 1923TIP3 H262344 5.026 6.725 11.969 -0.0076 1.7365 0.7284 1924TIP3 OH262345 1.424 2.355 11.947 0.1722 -0.5529 -0.5161 1924TIP3 H162346 1.505 2.337 11.995 -0.8098 0.4609 1.6896 1924TIP3 H262347 1.452 2.404 11.870 1.6376 0.5035 0.6267 1925TIP3 OH262348 1.653 4.064 9.246 0.5080 0.2647 -0.3308 1925TIP3 H162349 1.629 3.976 9.275 1.1503 0.5530 1.2341 1925TIP3 H262350 1.603 4.079 9.166 1.2497 -1.9440 -1.2726 1926TIP3 OH262351 10.420 8.347 12.188 -0.2008 -0.4498 0.0297 1926TIP3 H162352 10.380 8.287 12.125 1.4393 -1.5988 0.0302 1926TIP3 H262353 10.482 8.399 12.137 0.6422 -0.9179 0.5610 1927TIP3 OH262354 4.794 5.497 1.152 0.8475 0.3004 -0.0080 1927TIP3 H162355 4.785 5.533 1.064 -0.3677 2.6094 0.9682 1927TIP3 H262356 4.716 5.444 1.165 1.7636 -1.3085 -0.8092 1928TIP3 OH262357 2.578 5.897 2.977 -0.2721 -0.2372 -0.1524 1928TIP3 H162358 2.581 5.869 3.069 -0.7416 -0.0720 -0.0851 1928TIP3 H262359 2.542 5.985 2.980 1.2433 0.4168 -0.3658 1929TIP3 OH262360 2.200 5.239 3.071 0.5448 0.0820 -0.2963 1929TIP3 H162361 2.238 5.215 2.986 0.2313 -0.1831 -0.3649 1929TIP3 H262362 2.252 5.191 3.135 0.7912 0.2931 -0.3392 1930TIP3 OH262363 0.753 2.959 10.746 0.4038 -0.1508 0.4543 1930TIP3 H162364 0.737 2.960 10.841 0.4785 0.4348 0.4627 1930TIP3 H262365 0.678 2.912 10.710 0.8617 -1.2546 0.8871 1931TIP3 OH262366 6.403 8.425 1.635 -0.0173 -0.5921 0.1918 1931TIP3 H162367 6.363 8.366 1.572 -0.8201 -0.5283 0.6301 1931TIP3 H262368 6.367 8.397 1.720 -0.8829 0.9013 0.3411 1932TIP3 OH262369 4.969 0.251 12.096 -0.5657 0.1954 -0.4472 1932TIP3 H162370 5.045 0.275 12.148 0.0872 -2.6347 0.0690 1932TIP3 H262371 4.895 0.261 12.156 -0.0725 -0.9335 0.3894 1933TIP3 OH262372 1.712 11.015 2.469 0.1232 0.0582 0.2625 1933TIP3 H162373 1.697 11.026 2.375 1.2989 -1.1696 -0.0939 1933TIP3 H262374 1.807 11.028 2.480 0.0186 0.0661 1.2621 1934TIP3 OH262375 3.809 8.298 3.219 0.1944 0.7697 0.3959 1934TIP3 H162376 3.867 8.226 3.193 -3.1005 -1.9969 0.0227 1934TIP3 H262377 3.835 8.318 3.309 0.7605 -1.4448 0.7740 1935TIP3 OH262378 5.364 10.210 0.851 -0.2272 -0.6027 0.6385 1935TIP3 H162379 5.393 10.209 0.759 -0.5190 0.5116 0.5193 1935TIP3 H262380 5.445 10.200 0.901 0.2181 0.8581 0.2762 1936TIP3 OH262381 9.398 2.477 2.151 -0.3974 0.8542 0.5852 1936TIP3 H162382 9.414 2.473 2.057 1.5620 4.9853 0.4961 1936TIP3 H262383 9.463 2.419 2.189 0.4237 0.9922 -0.5578 1937TIP3 OH262384 7.247 7.868 11.221 0.0770 0.2516 0.4472 1937TIP3 H162385 7.223 7.786 11.264 1.1007 -0.4105 -0.1740 1937TIP3 H262386 7.188 7.874 11.146 -1.0009 0.8668 1.3255 1938TIP3 OH262387 1.785 0.530 0.407 -0.2657 -0.3006 -1.0518 1938TIP3 H162388 1.812 0.507 0.319 -1.0908 -1.8170 -0.9415 1938TIP3 H262389 1.830 0.467 0.464 -0.2363 0.2488 -0.4504 1939TIP3 OH262390 1.232 2.233 10.574 0.2961 -0.1352 -0.4612 1939TIP3 H162391 1.236 2.328 10.588 2.3123 -0.1122 -0.9337 1939TIP3 H262392 1.174 2.223 10.499 0.3412 0.7510 -0.6299 1940TIP3 OH262393 7.408 7.254 11.573 0.0575 0.1197 0.3666 1940TIP3 H162394 7.434 7.320 11.638 -0.5571 -0.4132 1.1723 1940TIP3 H262395 7.345 7.200 11.619 2.0260 -2.2990 0.4180 1941TIP3 OH262396 2.316 5.432 9.049 -0.2240 0.0498 0.6272 1941TIP3 H162397 2.398 5.430 9.000 -0.4014 -0.4832 0.3507 1941TIP3 H262398 2.264 5.361 9.013 0.1491 -1.2203 2.4523 1942TIP3 OH262399 8.955 10.178 11.174 0.0970 0.5684 0.0148 1942TIP3 H162400 8.944 10.093 11.132 -2.0535 1.0248 -0.4808 1942TIP3 H262401 9.048 10.199 11.163 0.1125 -0.4367 -2.4146 1943TIP3 OH262402 6.891 2.417 0.401 -0.1592 -0.1364 -0.1656 1943TIP3 H162403 6.828 2.487 0.414 -1.1639 -1.0992 0.2506 1943TIP3 H262404 6.848 2.356 0.340 1.2619 0.2828 -1.6763 1944TIP3 OH262405 7.324 6.844 8.195 -0.1771 0.6407 0.0520 1944TIP3 H162406 7.287 6.925 8.231 2.3351 1.8965 0.0762 1944TIP3 H262407 7.384 6.874 8.127 3.2260 -0.8323 2.1096 1945TIP3 OH262408 1.119 4.724 5.031 0.4939 -0.1313 -0.1642 1945TIP3 H162409 1.160 4.809 5.050 -0.2317 0.3863 -0.8682 1945TIP3 H262410 1.025 4.741 5.036 0.2690 -0.3413 -2.4309 1946TIP3 OH262411 1.811 8.348 0.431 -0.3325 0.4685 -0.5517 1946TIP3 H162412 1.810 8.441 0.405 0.1362 0.8298 0.6353 1946TIP3 H262413 1.766 8.303 0.360 -3.4043 1.9759 0.2452 1947TIP3 OH262414 0.911 7.486 3.195 -0.0568 -0.1356 -0.3816 1947TIP3 H162415 0.930 7.456 3.106 0.4374 2.7689 -1.3808 1947TIP3 H262416 0.913 7.581 3.188 -0.4594 0.1804 2.6865 1948TIP3 OH262417 7.401 0.740 11.492 -0.2940 0.4638 0.6291 1948TIP3 H162418 7.418 0.758 11.399 1.0640 -1.3536 0.4759 1948TIP3 H262419 7.313 0.702 11.493 -0.0612 -0.1281 -0.0252 1949TIP3 OH262420 6.621 0.611 1.267 0.5225 0.4571 -0.0008 1949TIP3 H162421 6.716 0.602 1.264 0.3476 -2.5080 -0.0962 1949TIP3 H262422 6.596 0.568 1.349 -0.8108 -0.6458 -0.9344 1950TIP3 OH262423 0.540 4.524 4.511 -0.1121 -0.0861 0.6585 1950TIP3 H162424 0.496 4.496 4.591 0.5827 -2.2391 0.3339 1950TIP3 H262425 0.563 4.615 4.527 0.2540 -0.5491 3.0179 1951TIP3 OH262426 3.358 0.329 0.776 0.3172 -1.3199 0.3574 1951TIP3 H162427 3.296 0.282 0.720 0.0230 -1.4325 0.7678 1951TIP3 H262428 3.438 0.334 0.725 -0.5946 0.5674 -1.0364 1952TIP3 OH262429 1.894 2.753 9.993 -0.0341 0.0564 0.0627 1952TIP3 H162430 1.953 2.801 10.050 0.9575 0.6328 -1.3857 1952TIP3 H262431 1.810 2.754 10.038 0.7118 0.4881 1.4828 1953TIP3 OH262432 2.450 0.062 4.306 0.0217 0.3277 0.5464 1953TIP3 H162433 2.393 -0.009 4.336 -1.4246 0.1561 -2.2902 1953TIP3 H262434 2.538 0.025 4.309 -0.7725 -2.1230 -1.9151 1954TIP3 OH262435 1.265 3.911 8.894 0.1851 -0.4570 0.0932 1954TIP3 H162436 1.302 3.934 8.809 -2.1027 1.1713 -0.5516 1954TIP3 H262437 1.184 3.864 8.873 1.1273 -2.8495 1.4400 1955TIP3 OH262438 8.087 11.456 9.942 0.1772 -0.1598 -0.3351 1955TIP3 H162439 8.076 11.455 9.847 -0.7443 -0.6906 -0.2430 1955TIP3 H262440 8.059 11.544 9.968 2.0691 0.5902 -0.6990 1956TIP3 OH262441 8.386 4.943 10.142 0.3459 -0.6911 0.4873 1956TIP3 H162442 8.388 5.033 10.175 -3.2367 -0.8593 1.6097 1956TIP3 H262443 8.421 4.890 10.214 -1.5284 -0.5015 1.5837 1957TIP3 OH262444 0.434 0.755 0.695 0.3309 0.2282 0.2816 1957TIP3 H162445 0.429 0.848 0.716 -0.5553 0.6503 -1.5532 1957TIP3 H262446 0.430 0.752 0.599 2.1516 -1.6015 0.1972 1958TIP3 OH262447 4.974 7.107 8.430 -0.4633 0.1725 0.2998 1958TIP3 H162448 5.059 7.107 8.386 -0.8148 0.7297 -0.4133 1958TIP3 H262449 4.968 7.193 8.472 0.0240 -0.4963 1.7842 1959TIP3 OH262450 0.117 0.150 0.650 -0.4756 0.2460 0.2852 1959TIP3 H162451 0.052 0.197 0.598 -0.0200 0.6316 0.0584 1959TIP3 H262452 0.142 0.212 0.719 0.7199 0.6507 -0.4897 1960TIP3 OH262453 6.448 9.604 9.158 -1.1247 0.3852 0.1728 1960TIP3 H162454 6.541 9.594 9.174 -1.1464 0.7666 0.5443 1960TIP3 H262455 6.407 9.603 9.244 -1.1736 3.0639 0.2455 1961TIP3 OH262456 1.835 8.619 7.662 0.5571 -0.0446 0.4490 1961TIP3 H162457 1.768 8.672 7.618 1.7057 1.0791 0.0158 1961TIP3 H262458 1.815 8.529 7.635 -2.0609 -0.0315 2.0221 1962TIP3 OH262459 0.609 4.517 0.752 -0.1678 0.3182 -0.5781 1962TIP3 H162460 0.611 4.558 0.665 2.4056 0.3768 -0.5609 1962TIP3 H262461 0.613 4.591 0.813 0.8709 0.1942 -0.4830 1963TIP3 OH262462 2.093 5.527 11.397 -0.4224 -0.3843 0.2361 1963TIP3 H162463 2.182 5.493 11.410 -0.2676 -0.5009 -1.0791 1963TIP3 H262464 2.064 5.551 11.486 1.3753 0.8046 0.5549 1964TIP3 OH262465 2.865 7.818 1.968 -0.4427 -0.3191 0.5029 1964TIP3 H162466 2.858 7.913 1.974 -0.8305 -0.3399 0.3710 1964TIP3 H262467 2.777 7.785 1.984 -0.4032 -0.6321 0.1176 1965TIP3 OH262468 1.363 6.592 10.965 0.0261 -0.2118 -0.0229 1965TIP3 H162469 1.285 6.548 10.998 1.8903 -1.5747 2.9811 1965TIP3 H262470 1.362 6.678 11.009 0.6591 -0.6236 0.8388 1966TIP3 OH262471 2.493 6.734 9.788 -0.2952 0.0798 -0.7136 1966TIP3 H162472 2.512 6.650 9.746 0.0282 0.1241 -0.6645 1966TIP3 H262473 2.529 6.799 9.727 0.3444 0.1372 -0.2897 1967TIP3 OH262474 5.667 10.385 4.336 -0.2921 0.0795 -0.4699 1967TIP3 H162475 5.611 10.455 4.368 -0.1960 -0.6375 1.3537 1967TIP3 H262476 5.737 10.378 4.400 -0.3740 -1.7724 -0.5176 1968TIP3 OH262477 4.878 0.481 1.272 -0.0418 0.1192 -0.4411 1968TIP3 H162478 4.821 0.551 1.240 -1.2289 -0.5780 0.0874 1968TIP3 H262479 4.889 0.499 1.365 2.0244 1.1864 -0.8131 1969TIP3 OH262480 7.860 3.440 2.793 -0.2471 -0.2887 0.9999 1969TIP3 H162481 7.874 3.370 2.729 -0.1269 0.8589 -0.2772 1969TIP3 H262482 7.817 3.397 2.867 -2.4312 -1.2892 -0.7546 1970TIP3 OH262483 11.694 6.347 1.592 0.3539 0.3895 0.4702 1970TIP3 H162484 11.711 6.418 1.654 -0.0108 -0.4694 1.5806 1970TIP3 H262485 11.720 6.268 1.639 1.3437 -0.1791 -0.9764 1971TIP3 OH262486 10.926 3.325 3.674 -1.0366 -0.4245 0.3976 1971TIP3 H162487 10.983 3.248 3.670 0.8761 0.9438 -0.1316 1971TIP3 H262488 10.842 3.292 3.706 -0.6367 -2.9142 -0.9232 1972TIP3 OH262489 10.204 2.518 0.894 -0.0891 0.2909 0.4686 1972TIP3 H162490 10.174 2.604 0.867 1.1434 0.4585 -0.3844 1972TIP3 H262491 10.125 2.463 0.889 -0.5632 1.0259 -0.4077 1973TIP3 OH262492 6.552 3.046 12.128 -0.5229 -0.0713 0.1728 1973TIP3 H162493 6.607 3.117 12.093 0.1232 -0.8138 -0.3424 1973TIP3 H262494 6.583 3.034 12.218 -0.4976 0.1511 0.1955 1974TIP3 OH262495 0.143 0.174 11.494 -0.4229 0.0093 -0.3267 1974TIP3 H162496 0.141 0.209 11.405 2.1688 -1.8989 -1.2426 1974TIP3 H262497 0.193 0.239 11.544 0.3977 -0.1683 -0.9064 1975TIP3 OH262498 2.467 11.699 3.218 -0.6537 0.0937 -0.2885 1975TIP3 H162499 2.452 11.645 3.296 -1.3604 2.0996 1.0425 1975TIP3 H262500 2.549 11.744 3.236 -0.7728 0.5008 -0.7517 1976TIP3 OH262501 8.905 6.081 12.359 -0.5212 -0.0828 0.6889 1976TIP3 H162502 8.950 6.043 12.434 -0.5584 -1.7633 -0.1044 1976TIP3 H262503 8.815 6.097 12.390 -0.8250 -1.7380 0.7184 1977TIP3 OH262504 5.892 0.574 10.322 0.0023 0.5836 -0.2558 1977TIP3 H162505 5.888 0.606 10.232 2.5896 2.2296 0.1244 1977TIP3 H262506 5.843 0.640 10.373 2.0771 1.9952 0.0195 1978TIP3 OH262507 7.087 2.892 8.629 -0.2862 0.4298 -0.7841 1978TIP3 H162508 7.049 2.906 8.542 1.0601 0.2415 -1.4378 1978TIP3 H262509 7.166 2.947 8.629 -0.1985 0.3306 0.2854 1979TIP3 OH262510 11.722 6.055 12.788 0.4191 -0.7369 -0.0928 1979TIP3 H162511 11.811 6.021 12.787 0.8644 0.3140 1.0055 1979TIP3 H262512 11.729 6.140 12.832 -1.0561 -0.4322 -0.3785 1980TIP3 OH262513 5.705 2.656 11.893 -0.1960 0.7138 0.0418 1980TIP3 H162514 5.610 2.655 11.881 -0.0505 1.7179 -1.5169 1980TIP3 H262515 5.721 2.729 11.952 -0.5059 -0.8803 2.2536 1981TIP3 OH262516 4.218 3.613 1.567 -0.0390 -0.0743 -0.4280 1981TIP3 H162517 4.183 3.668 1.636 -0.2699 0.6792 -1.1320 1981TIP3 H262518 4.183 3.526 1.585 -0.0079 0.0926 0.4568 1982TIP3 OH262519 9.661 5.874 3.952 0.3312 0.0663 0.1809 1982TIP3 H162520 9.604 5.929 3.898 -3.3482 -1.2634 2.3452 1982TIP3 H262521 9.603 5.836 4.017 3.7194 -1.8826 2.3677 1983TIP3 OH262522 9.264 0.637 10.177 0.7477 -0.4547 -0.4440 1983TIP3 H162523 9.204 0.580 10.130 -0.2949 0.5324 -0.3559 1983TIP3 H262524 9.345 0.633 10.127 0.4681 -1.4258 -0.8504 1984TIP3 OH262525 10.165 3.493 11.144 -0.4428 -0.0306 0.3031 1984TIP3 H162526 10.203 3.566 11.192 2.2547 -1.5851 0.7070 1984TIP3 H262527 10.080 3.479 11.185 -0.4431 1.9599 1.0976 1985TIP3 OH262528 6.216 7.303 12.150 -0.4085 0.0946 0.1912 1985TIP3 H162529 6.248 7.347 12.229 1.0519 -0.4101 -0.0896 1985TIP3 H262530 6.220 7.370 12.082 0.0722 0.0435 0.1637 1986TIP3 OH262531 5.971 7.760 1.696 0.1646 0.2159 -0.1385 1986TIP3 H162532 5.943 7.711 1.773 1.6214 -2.0852 -0.9864 1986TIP3 H262533 5.927 7.718 1.622 -0.0675 1.4657 -0.7555 1987TIP3 OH262534 7.595 5.939 11.433 0.3018 -0.1659 -0.0490 1987TIP3 H162535 7.532 5.965 11.500 0.6371 0.2486 0.1132 1987TIP3 H262536 7.631 6.021 11.401 0.5751 -0.3891 -0.3174 1988TIP3 OH262537 0.149 11.141 3.074 -0.1224 -0.3084 0.7681 1988TIP3 H162538 0.194 11.079 3.016 0.5870 -0.8796 1.8933 1988TIP3 H262539 0.163 11.226 3.033 -1.6236 -0.8979 -1.1355 1989TIP3 OH262540 8.801 2.205 0.777 0.0491 0.0385 -0.5200 1989TIP3 H162541 8.762 2.130 0.820 -0.3300 0.0281 -0.8677 1989TIP3 H262542 8.816 2.176 0.687 -2.6784 1.2005 -1.4543 1990TIP3 OH262543 7.655 1.615 3.386 0.0357 -0.6303 0.4259 1990TIP3 H162544 7.748 1.620 3.367 -0.3148 1.9308 -1.0119 1990TIP3 H262545 7.649 1.635 3.480 0.8289 1.6210 0.0564 1991TIP3 OH262546 1.795 7.291 11.850 0.1704 0.5194 -0.4990 1991TIP3 H162547 1.888 7.282 11.829 -0.0165 -0.4134 -0.9609 1991TIP3 H262548 1.778 7.222 11.914 -0.7818 -1.1519 -2.4138 1992TIP3 OH262549 3.751 0.121 11.829 0.0390 -0.0019 -0.2724 1992TIP3 H162550 3.790 0.200 11.865 -0.0489 0.6019 -1.4463 1992TIP3 H262551 3.666 0.148 11.795 -1.1861 -1.1793 1.6865 1993TIP3 OH262552 6.886 7.518 9.962 -0.2394 0.2473 0.4391 1993TIP3 H162553 6.827 7.583 9.925 1.8759 1.6143 -0.7683 1993TIP3 H262554 6.962 7.568 9.991 1.1447 -1.5811 0.1865 1994TIP3 OH262555 10.506 2.529 10.780 0.9187 -0.0755 -0.1899 1994TIP3 H162556 10.423 2.482 10.778 1.1428 -0.5972 1.2679 1994TIP3 H262557 10.490 2.610 10.733 -0.7383 0.3190 0.9642 1995TIP3 OH262558 9.056 3.503 2.859 0.1975 -0.1734 0.1534 1995TIP3 H162559 9.123 3.517 2.926 0.2440 -0.3836 0.1513 1995TIP3 H262560 9.085 3.425 2.813 -0.2227 -0.4559 0.3660 1996TIP3 OH262561 3.545 0.064 3.850 -0.2954 -0.0474 -0.2354 1996TIP3 H162562 3.600 0.141 3.834 1.5950 -0.8324 1.8908 1996TIP3 H262563 3.533 0.025 3.763 2.0057 0.5524 -0.8992 1997TIP3 OH262564 11.392 8.254 0.978 0.3930 -0.5812 0.4546 1997TIP3 H162565 11.458 8.324 0.976 0.0573 -0.2454 0.9285 1997TIP3 H262566 11.312 8.297 1.009 0.1496 -1.1478 0.6290 1998TIP3 OH262567 0.845 8.720 1.845 0.2850 -0.3765 -0.4197 1998TIP3 H162568 0.805 8.756 1.766 -0.9586 -1.8460 -0.4997 1998TIP3 H262569 0.851 8.794 1.905 0.1456 0.4959 -1.4608 1999TIP3 OH262570 5.468 8.493 10.278 -0.1750 0.3188 -0.0880 1999TIP3 H162571 5.499 8.583 10.289 -0.7384 0.3060 2.0744 1999TIP3 H262572 5.534 8.440 10.323 -1.6057 0.0179 1.7887 2000TIP3 OH262573 3.623 3.507 3.185 0.2236 0.2426 0.6794 2000TIP3 H162574 3.681 3.580 3.208 1.5132 -0.0079 -1.5219 2000TIP3 H262575 3.544 3.523 3.236 1.6735 1.3451 2.7778 2001TIP3 OH262576 2.326 7.794 3.837 -0.0393 -0.2869 -0.0235 2001TIP3 H162577 2.302 7.753 3.754 -0.7274 -0.0670 0.0642 2001TIP3 H262578 2.248 7.841 3.864 0.1254 -0.4958 0.8385 2002TIP3 OH262579 7.415 0.402 1.513 0.0083 -0.1343 0.3970 2002TIP3 H162580 7.365 0.480 1.490 -0.1824 -1.0976 -3.0452 2002TIP3 H262581 7.348 0.338 1.538 -0.1673 -0.1789 -0.1575 2003TIP3 OH262582 6.074 10.120 12.267 0.5043 -0.0579 -0.3386 2003TIP3 H162583 6.040 10.087 12.184 1.5278 -0.4158 -0.6333 2003TIP3 H262584 6.001 10.111 12.328 0.2106 -1.2115 -0.8374 2004TIP3 OH262585 10.418 10.439 3.086 0.5596 0.1769 0.1767 2004TIP3 H162586 10.450 10.457 2.998 -0.2119 -0.4863 -0.2622 2004TIP3 H262587 10.483 10.381 3.125 1.8612 1.9663 0.7489 2005TIP3 OH262588 10.549 1.218 1.545 0.0932 -0.7514 -0.5776 2005TIP3 H162589 10.462 1.183 1.565 -0.1213 -0.2669 -0.6396 2005TIP3 H262590 10.568 1.186 1.456 -0.0071 -0.8869 -0.5507 2006TIP3 OH262591 11.682 0.991 2.485 0.2995 0.9323 -0.1157 2006TIP3 H162592 11.705 1.024 2.572 -0.2028 -1.4518 1.0304 2006TIP3 H262593 11.750 1.024 2.427 -0.8628 4.9853 0.5049 2007TIP3 OH262594 2.989 8.772 2.825 0.2492 -0.4043 0.3298 2007TIP3 H162595 3.063 8.728 2.867 0.0741 -1.0807 -0.0619 2007TIP3 H262596 3.029 8.844 2.775 1.0025 -2.4269 -2.1757 2008TIP3 OH262597 7.559 7.913 2.083 0.1136 0.0233 0.1451 2008TIP3 H162598 7.635 7.892 2.029 -0.4975 -1.1088 -0.3158 2008TIP3 H262599 7.487 7.866 2.041 -0.9641 1.5281 0.2380 2009TIP3 OH262600 0.942 10.838 9.708 0.1040 -0.0680 -0.3328 2009TIP3 H162601 1.028 10.871 9.683 0.2745 0.1673 0.5205 2009TIP3 H262602 0.918 10.777 9.638 0.8624 0.0309 -0.6897 2010TIP3 OH262603 6.191 9.566 3.807 -0.2677 0.7754 0.2693 2010TIP3 H162604 6.218 9.637 3.748 -0.8469 0.0447 -0.9184 2010TIP3 H262605 6.221 9.487 3.763 -1.7037 0.1404 0.3955 2011TIP3 OH262606 1.605 5.255 3.833 0.3125 -0.7282 0.1510 2011TIP3 H162607 1.642 5.343 3.825 0.6330 -0.9842 -1.4343 2011TIP3 H262608 1.675 5.197 3.804 0.1338 -1.5299 1.2671 2012TIP3 OH262609 8.702 7.092 0.583 -0.2252 0.2881 0.3558 2012TIP3 H162610 8.619 7.104 0.630 -0.5016 3.1029 -0.6603 2012TIP3 H262611 8.690 7.138 0.500 1.6937 -0.9872 -0.7059 2013TIP3 OH262612 5.474 1.195 8.510 1.0146 -0.1060 0.2852 2013TIP3 H162613 5.485 1.259 8.439 -1.5166 1.1198 0.8746 2013TIP3 H262614 5.450 1.114 8.465 0.8099 0.2849 -0.3386 2014TIP3 OH262615 11.308 5.332 4.383 0.2832 -0.1752 0.6146 2014TIP3 H162616 11.213 5.338 4.388 0.3389 0.8104 0.6104 2014TIP3 H262617 11.327 5.239 4.395 -0.8194 -0.7672 -1.6114 2015TIP3 OH262618 11.769 7.335 3.939 -0.5475 0.0463 0.1108 2015TIP3 H162619 11.856 7.295 3.939 -1.1329 -1.2734 -0.7812 2015TIP3 H262620 11.785 7.426 3.967 1.3495 0.3027 -1.5617 2016TIP3 OH262621 10.478 2.821 0.505 -0.1396 -0.7643 0.0873 2016TIP3 H162622 10.428 2.747 0.470 1.1605 -0.8962 -1.5821 2016TIP3 H262623 10.440 2.898 0.464 -1.3301 -0.4610 1.6404 2017TIP3 OH262624 4.254 3.636 12.049 0.2355 0.2873 0.3058 2017TIP3 H162625 4.285 3.726 12.036 -0.2414 0.2668 -1.1559 2017TIP3 H262626 4.291 3.610 12.133 1.8531 1.2272 -0.0726 2018TIP3 OH262627 7.127 3.807 12.360 0.1181 -0.7005 0.3575 2018TIP3 H162628 7.146 3.782 12.270 1.0360 0.3233 0.2430 2018TIP3 H262629 7.033 3.790 12.371 -0.3348 0.4836 -1.2547 2019TIP3 OH262630 5.271 10.569 1.840 -0.4895 0.3261 -0.6779 2019TIP3 H162631 5.227 10.615 1.912 0.4261 0.0584 0.0771 2019TIP3 H262632 5.207 10.503 1.811 -1.0457 0.7451 -0.4187 2020TIP3 OH262633 0.834 1.493 3.129 -0.0517 0.2310 0.1369 2020TIP3 H162634 0.746 1.500 3.167 -0.2695 -1.1680 -0.0346 2020TIP3 H262635 0.823 1.434 3.054 1.2461 -0.9959 0.8638 2021TIP3 OH262636 10.082 8.355 10.223 -0.7983 0.7286 0.1194 2021TIP3 H162637 10.057 8.290 10.157 0.3707 -0.3114 0.6588 2021TIP3 H262638 9.999 8.394 10.251 -1.3765 0.7537 -1.4817 2022TIP3 OH262639 4.931 9.133 11.019 0.1947 -0.3538 -0.2896 2022TIP3 H162640 4.850 9.171 10.984 0.3850 0.5054 0.1934 2022TIP3 H262641 4.924 9.144 11.113 1.1927 0.3792 -0.2909 2023TIP3 OH262642 2.603 10.837 2.404 -0.0529 -0.3778 -0.4814 2023TIP3 H162643 2.600 10.769 2.336 1.7084 0.6626 -1.6778 2023TIP3 H262644 2.663 10.802 2.470 -0.9633 -0.9518 0.0563 2024TIP3 OH262645 5.358 1.320 1.307 0.2127 0.3068 0.3838 2024TIP3 H162646 5.351 1.403 1.260 1.2574 0.1082 -0.1627 2024TIP3 H262647 5.449 1.315 1.334 -0.0932 -0.1584 1.3827 2025TIP3 OH262648 2.080 10.616 9.731 -0.1010 0.0413 0.2319 2025TIP3 H162649 2.046 10.554 9.796 -0.0337 0.0325 0.2585 2025TIP3 H262650 2.021 10.606 9.656 -0.9074 0.9181 0.7304 2026TIP3 OH262651 0.135 11.781 9.092 0.9983 0.0730 -1.0571 2026TIP3 H162652 0.089 11.854 9.052 0.6997 0.4219 -0.1012 2026TIP3 H262653 0.220 11.817 9.116 0.2903 0.5739 0.8381 2027TIP3 OH262654 7.476 5.173 0.921 0.0261 0.0100 0.0527 2027TIP3 H162655 7.459 5.093 0.872 -0.6381 1.1914 -1.7270 2027TIP3 H262656 7.558 5.206 0.885 -0.6943 1.1176 -0.6089 2028TIP3 OH262657 1.300 4.763 10.965 0.1803 0.4929 0.9466 2028TIP3 H162658 1.315 4.857 10.973 -2.0174 1.0243 -0.4501 2028TIP3 H262659 1.317 4.743 10.873 -2.9154 0.3305 0.3112 2029TIP3 OH262660 7.424 2.769 9.689 -0.0768 0.3927 -0.4075 2029TIP3 H162661 7.386 2.809 9.611 1.0270 -1.4085 -1.9858 2029TIP3 H262662 7.496 2.715 9.655 -0.8638 -2.1336 1.6039 2030TIP3 OH262663 8.856 9.213 1.203 0.3881 0.1479 0.3805 2030TIP3 H162664 8.817 9.298 1.182 -0.2607 0.3109 2.1428 2030TIP3 H262665 8.855 9.166 1.120 -3.5865 0.1328 0.2731 2031TIP3 OH262666 5.478 10.113 1.791 -0.5874 -0.1961 -0.0548 2031TIP3 H162667 5.476 10.205 1.764 1.0314 -0.3509 -0.7963 2031TIP3 H262668 5.556 10.105 1.846 -0.3192 -1.2690 -0.5571 2032TIP3 OH262669 5.406 11.051 9.099 -0.2338 -0.0551 0.2187 2032TIP3 H162670 5.484 11.095 9.066 -1.0074 1.1948 -0.0047 2032TIP3 H262671 5.440 10.971 9.140 1.0838 0.1065 -0.4819 2033TIP3 OH262672 0.663 9.063 10.777 0.5295 -0.2359 -0.0211 2033TIP3 H162673 0.691 9.152 10.795 0.7389 -0.0999 -0.9355 2033TIP3 H262674 0.652 9.023 10.863 2.3523 0.0730 0.4081 2034TIP3 OH262675 2.805 7.907 3.809 -0.1082 0.0755 -0.7903 2034TIP3 H162676 2.812 7.969 3.737 -0.9134 0.3245 -0.6527 2034TIP3 H262677 2.765 7.956 3.880 1.9731 0.2459 0.3337 2035TIP3 OH262678 9.863 3.254 1.923 0.2794 0.6236 -0.6262 2035TIP3 H162679 9.931 3.189 1.939 -2.8373 -2.5219 1.1143 2035TIP3 H262680 9.862 3.265 1.828 1.4874 -1.2075 -0.8949 2036TIP3 OH262681 8.600 8.138 0.971 -0.3615 0.7318 -0.1034 2036TIP3 H162682 8.679 8.188 0.950 1.4423 -0.1188 3.8490 2036TIP3 H262683 8.541 8.203 1.010 -1.0535 1.0516 -1.6021 2037TIP3 OH262684 1.853 8.524 3.610 0.7602 -0.5154 0.4013 2037TIP3 H162685 1.922 8.499 3.550 -0.4127 -1.2468 -0.6868 2037TIP3 H262686 1.779 8.467 3.588 -0.0552 -0.0807 1.8282 2038TIP3 OH262687 2.775 2.660 3.062 -0.0235 0.0367 0.3331 2038TIP3 H162688 2.768 2.586 3.001 1.7939 1.0880 -1.2576 2038TIP3 H262689 2.691 2.706 3.052 0.1930 0.1372 -1.3687 2039TIP3 OH262690 3.266 6.675 12.876 -0.3834 0.6316 -0.1161 2039TIP3 H162691 3.287 6.597 12.825 1.2872 1.4073 -0.7196 2039TIP3 H262692 3.264 6.646 12.967 2.0808 0.1533 -0.1310 2040TIP3 OH262693 8.373 6.301 10.269 0.1212 0.2753 -0.3615 2040TIP3 H162694 8.382 6.390 10.235 0.9762 0.1608 -0.4621 2040TIP3 H262695 8.422 6.301 10.351 -1.9395 0.5444 0.9308 2041TIP3 OH262696 11.546 7.303 9.370 -0.3864 0.1429 0.0127 2041TIP3 H162697 11.515 7.388 9.399 -2.9237 -0.5908 -0.3393 2041TIP3 H262698 11.590 7.266 9.447 -1.0436 0.9537 0.7906 2042TIP3 OH262699 11.231 6.472 10.830 0.6765 -0.1883 0.1146 2042TIP3 H162700 11.252 6.490 10.922 -0.8840 1.0133 0.2741 2042TIP3 H262701 11.275 6.542 10.782 1.5596 -0.8633 -0.0955 2043TIP3 OH262702 7.599 10.836 10.537 -0.4725 0.1925 -0.5815 2043TIP3 H162703 7.666 10.769 10.549 -0.0984 0.3853 -1.4968 2043TIP3 H262704 7.552 10.839 10.620 0.3261 -0.3051 -0.1047 2044TIP3 OH262705 5.850 7.584 11.244 0.4849 -0.7062 -0.0542 2044TIP3 H162706 5.871 7.633 11.165 0.7626 -0.1682 0.3482 2044TIP3 H262707 5.759 7.607 11.263 0.8745 0.3565 0.6204 2045TIP3 OH262708 8.800 1.981 10.372 0.0567 -0.1940 -0.3836 2045TIP3 H162709 8.875 1.971 10.313 -0.5560 2.0348 -1.6509 2045TIP3 H262710 8.836 2.026 10.448 0.4227 -1.1871 0.0536 2046TIP3 OH262711 1.988 7.472 9.211 0.1798 0.4698 -0.0300 2046TIP3 H162712 2.034 7.415 9.272 -1.6720 -0.3037 0.7093 2046TIP3 H262713 1.938 7.531 9.266 -0.3719 0.7313 -0.7982 2047TIP3 OH262714 11.676 10.497 12.060 0.2383 -0.3905 0.1612 2047TIP3 H162715 11.705 10.482 12.150 -1.6050 -2.9539 0.4632 2047TIP3 H262716 11.730 10.438 12.007 -0.2562 -0.6327 -0.0795 2048TIP3 OH262717 10.536 1.390 11.164 0.3291 -0.3893 0.6251 2048TIP3 H162718 10.596 1.464 11.153 2.6611 -2.2254 0.2290 2048TIP3 H262719 10.517 1.389 11.258 3.3056 -1.4110 1.3196 2049TIP3 OH262720 8.310 9.390 0.956 0.0747 -0.2814 0.6467 2049TIP3 H162721 8.368 9.314 0.966 0.4119 0.0856 1.5178 2049TIP3 H262722 8.354 9.445 0.891 1.1146 0.3626 1.8615 2050TIP3 OH262723 4.253 6.253 11.411 -0.1243 0.3207 0.4779 2050TIP3 H162724 4.191 6.268 11.339 -0.5222 2.0568 1.1301 2050TIP3 H262725 4.322 6.318 11.398 1.4248 -1.3411 -0.0114 2051TIP3 OH262726 8.239 6.033 0.075 0.2563 0.4986 0.6284 2051TIP3 H162727 8.210 6.029 0.166 -3.2539 0.0274 -0.3612 2051TIP3 H262728 8.260 5.942 0.053 2.1314 0.7595 1.1897 2052TIP3 OH262729 10.713 0.266 12.579 -0.0442 -0.3538 -0.2596 2052TIP3 H162730 10.785 0.220 12.622 -0.1112 0.8886 1.2459 2052TIP3 H262731 10.675 0.200 12.520 2.9764 -0.7503 -1.9905 2053TIP3 OH262732 10.378 1.493 11.664 0.2928 0.0268 -0.3137 2053TIP3 H162733 10.351 1.578 11.627 -1.0590 -1.2829 -2.5695 2053TIP3 H262734 10.298 1.456 11.701 0.9104 -0.2320 0.8133 2054TIP3 OH262735 6.354 6.500 9.668 -0.0904 -0.1015 0.7821 2054TIP3 H162736 6.374 6.592 9.682 -0.6833 0.0397 0.7258 2054TIP3 H262737 6.428 6.466 9.618 0.0135 0.4012 0.5937 2055TIP3 OH262738 5.321 9.209 1.698 -0.2828 0.4910 0.1069 2055TIP3 H162739 5.313 9.125 1.742 2.3879 0.8334 1.4408 2055TIP3 H262740 5.340 9.271 1.767 1.7276 1.4710 -1.2299 2056TIP3 OH262741 2.160 10.532 2.630 0.1054 0.0402 -0.6027 2056TIP3 H162742 2.068 10.548 2.654 -0.1167 -1.8852 0.0155 2056TIP3 H262743 2.156 10.462 2.565 1.1381 -0.2595 -0.3575 2057TIP3 OH262744 4.766 9.657 8.612 -0.0536 -0.3022 0.2938 2057TIP3 H162745 4.678 9.622 8.627 -0.5706 1.1459 0.8389 2057TIP3 H262746 4.752 9.736 8.559 0.8827 0.0505 0.5520 2058TIP3 OH262747 7.878 6.406 9.418 0.5349 0.2176 -0.2887 2058TIP3 H162748 7.897 6.474 9.483 -0.3053 -0.4603 0.6772 2058TIP3 H262749 7.960 6.397 9.369 0.8749 1.4348 0.0126 2059TIP3 OH262750 6.614 11.801 3.861 -0.5092 0.5445 -0.4274 2059TIP3 H162751 6.528 11.800 3.903 0.0221 1.5714 0.7340 2059TIP3 H262752 6.672 11.840 3.926 0.4858 1.5769 -1.8799 2060TIP3 OH262753 1.676 5.517 3.729 -0.6578 -0.1235 0.1557 2060TIP3 H162754 1.585 5.544 3.716 -0.5259 -0.3443 -1.3323 2060TIP3 H262755 1.701 5.557 3.813 -2.3885 -0.8071 1.0476 2061TIP3 OH262756 4.905 2.348 0.195 0.2865 0.2459 -0.3961 2061TIP3 H162757 4.938 2.268 0.154 -0.2137 -0.0865 -0.1658 2061TIP3 H262758 4.952 2.419 0.152 0.2211 -0.1334 -1.1072 2062TIP3 OH262759 7.801 3.536 8.910 -0.0364 0.3209 -0.1761 2062TIP3 H162760 7.849 3.472 8.963 0.0641 0.9426 0.4943 2062TIP3 H262761 7.777 3.487 8.831 -0.3462 -0.6746 0.5098 2063TIP3 OH262762 5.748 5.915 3.631 -0.4661 0.1000 0.0160 2063TIP3 H162763 5.676 5.943 3.688 -0.0359 1.9264 -0.2594 2063TIP3 H262764 5.708 5.913 3.543 -0.1226 1.6152 -0.2144 2064TIP3 OH262765 7.167 3.651 1.019 0.1022 0.0538 0.6423 2064TIP3 H162766 7.242 3.594 1.037 0.6328 0.5410 0.0210 2064TIP3 H262767 7.121 3.657 1.102 -0.1164 -1.4980 0.6641 2065TIP3 OH262768 7.928 1.502 2.190 -0.1518 -0.3953 -0.2447 2065TIP3 H162769 7.969 1.548 2.263 -1.2886 -0.0250 0.1744 2065TIP3 H262770 7.986 1.519 2.115 0.6516 -0.2078 0.4029 2066TIP3 OH262771 10.982 0.651 3.871 0.3239 0.5509 -0.2072 2066TIP3 H162772 11.064 0.635 3.824 0.0158 -2.3699 0.0641 2066TIP3 H262773 10.914 0.641 3.804 0.0355 -1.0693 0.2699 2067TIP3 OH262774 3.199 0.943 2.144 -0.5434 0.5442 0.1161 2067TIP3 H162775 3.145 0.875 2.185 -0.2336 0.5262 0.4986 2067TIP3 H262776 3.200 0.920 2.051 -0.0910 -0.2169 0.3019 2068TIP3 OH262777 11.466 3.693 0.239 -0.0493 -0.0349 0.7046 2068TIP3 H162778 11.458 3.703 0.334 0.8133 -0.4718 0.8295 2068TIP3 H262779 11.450 3.600 0.224 0.2697 -0.0544 0.4779 2069TIP3 OH262780 10.138 6.652 9.424 0.8106 -0.0864 0.8193 2069TIP3 H162781 10.222 6.622 9.460 2.0670 0.6692 -1.3023 2069TIP3 H262782 10.155 6.741 9.395 -0.3811 -0.3051 -0.6643 2070TIP3 OH262783 11.041 8.644 12.390 0.0884 0.7031 -0.0328 2070TIP3 H162784 11.104 8.571 12.394 -2.0935 -1.2842 -0.0599 2070TIP3 H262785 11.029 8.660 12.297 -0.5946 0.0061 -0.0723 2071TIP3 OH262786 3.573 4.556 0.263 0.1675 -0.1764 0.8730 2071TIP3 H162787 3.634 4.629 0.272 -0.1724 0.5808 -2.0836 2071TIP3 H262788 3.488 4.597 0.245 -0.8565 -1.2716 2.8172 2072TIP3 OH262789 3.183 5.195 2.852 -0.5967 -0.2914 -0.2026 2072TIP3 H162790 3.271 5.190 2.815 -0.2150 -0.8932 0.7645 2072TIP3 H262791 3.174 5.286 2.881 -0.4035 -0.1607 -0.5473 2073TIP3 OH262792 3.117 9.439 0.795 -0.2662 -0.2893 0.3987 2073TIP3 H162793 3.132 9.514 0.853 -0.8525 0.1974 -0.0722 2073TIP3 H262794 3.205 9.414 0.766 -0.1061 0.6459 0.0251 2074TIP3 OH262795 1.863 11.827 3.344 0.2342 0.0421 -0.2142 2074TIP3 H162796 1.779 11.873 3.350 0.5822 0.5761 0.7758 2074TIP3 H262797 1.928 11.897 3.338 0.8127 -0.2696 1.8182 2075TIP3 OH262798 9.967 6.043 8.943 -0.2282 -0.1550 -0.3041 2075TIP3 H162799 10.055 6.042 8.904 0.5050 -0.5216 1.3072 2075TIP3 H262800 9.915 5.987 8.884 0.6167 -0.0016 -1.2280 2076TIP3 OH262801 1.029 6.769 10.713 0.1523 -0.2299 -0.6933 2076TIP3 H162802 0.965 6.799 10.777 0.9327 -0.1373 0.0576 2076TIP3 H262803 1.095 6.839 10.710 0.7690 -0.7974 -0.6660 2077TIP3 OH262804 3.779 10.859 2.925 0.4176 0.1063 0.2056 2077TIP3 H162805 3.781 10.944 2.883 -0.2247 -0.0339 -0.1219 2077TIP3 H262806 3.867 10.848 2.962 -0.1463 1.9646 2.3813 2078TIP3 OH262807 5.573 0.863 2.945 0.4712 0.5168 0.9436 2078TIP3 H162808 5.642 0.797 2.939 -0.3821 -0.2943 -2.1234 2078TIP3 H262809 5.619 0.945 2.958 2.0996 -0.0179 -0.9666 2079TIP3 OH262810 10.467 2.467 1.299 -0.0069 -0.1875 0.3852 2079TIP3 H162811 10.385 2.517 1.297 1.0018 1.5671 0.9472 2079TIP3 H262812 10.440 2.378 1.277 -1.7410 0.7597 -1.7710 2080TIP3 OH262813 5.097 7.819 10.401 -0.3783 -0.0893 -0.7059 2080TIP3 H162814 5.092 7.882 10.472 -0.7709 -0.4040 -0.4497 2080TIP3 H262815 5.035 7.750 10.426 -1.9986 0.7127 -2.2597 2081TIP3 OH262816 0.117 5.430 2.019 0.0330 -0.5368 0.2016 2081TIP3 H162817 0.063 5.429 2.098 0.9000 -1.2382 0.8060 2081TIP3 H262818 0.132 5.338 1.999 -0.7166 -0.3889 -1.1874 2082TIP3 OH262819 10.490 8.129 9.217 0.3824 -0.4694 0.2008 2082TIP3 H162820 10.428 8.200 9.199 1.1088 0.2211 0.3914 2082TIP3 H262821 10.576 8.169 9.206 0.8674 -1.9675 -2.4528 2083TIP3 OH262822 6.666 3.389 11.301 -0.5698 -0.4288 -0.5661 2083TIP3 H162823 6.729 3.321 11.281 0.8433 0.9102 -0.8386 2083TIP3 H262824 6.611 3.352 11.371 1.5509 -1.0652 0.8559 2084TIP3 OH262825 11.840 4.524 3.604 -0.3533 -0.0389 0.2029 2084TIP3 H162826 11.796 4.470 3.669 1.1890 -0.1666 1.1885 2084TIP3 H262827 11.855 4.607 3.648 1.1024 -0.2754 0.1923 2085TIP3 OH262828 9.898 5.642 8.627 0.0288 -0.1928 0.7009 2085TIP3 H162829 9.932 5.680 8.709 -0.1162 -2.1542 1.7260 2085TIP3 H262830 9.821 5.592 8.654 -0.1504 -0.7127 -0.6834 2086TIP3 OH262831 2.114 5.165 5.064 -0.2619 -0.3136 0.0532 2086TIP3 H162832 2.194 5.204 5.099 -1.0917 0.1757 1.4776 2086TIP3 H262833 2.117 5.074 5.093 0.5026 -0.7419 -1.2392 2087TIP3 OH262834 0.453 7.168 8.806 -0.5548 -0.3359 -0.2738 2087TIP3 H162835 0.440 7.080 8.769 1.7618 -0.2605 -1.4283 2087TIP3 H262836 0.502 7.152 8.887 -0.9662 -0.1401 0.0193 2088TIP3 OH262837 6.886 7.958 0.685 -0.1001 -0.0909 0.4030 2088TIP3 H162838 6.926 7.905 0.616 -0.7238 0.5408 -0.4665 2088TIP3 H262839 6.906 7.911 0.766 -0.5428 -1.6171 -0.3267 2089TIP3 OH262840 6.966 8.659 3.284 -0.1245 -0.1169 0.2928 2089TIP3 H162841 6.986 8.739 3.237 -0.9546 0.7987 1.4323 2089TIP3 H262842 7.033 8.654 3.353 0.4415 -0.8752 -0.2944 2090TIP3 OH262843 1.962 0.106 8.161 0.5071 0.1649 -0.5006 2090TIP3 H162844 2.035 0.052 8.131 0.2841 -0.7805 0.5650 2090TIP3 H262845 2.001 0.191 8.181 1.8763 -1.0225 2.3948 2091TIP3 OH262846 9.659 7.874 0.738 0.2880 -0.7753 -0.4464 2091TIP3 H162847 9.686 7.964 0.723 -0.7748 -0.3455 0.1266 2091TIP3 H262848 9.741 7.824 0.735 1.0332 0.3502 0.3205 2092TIP3 OH262849 3.806 2.750 3.209 0.0606 -0.0173 0.1580 2092TIP3 H162850 3.765 2.834 3.228 1.2800 0.3701 1.1394 2092TIP3 H262851 3.805 2.743 3.114 -2.2797 -0.0400 0.1175 2093TIP3 OH262852 11.032 5.809 12.599 -0.4760 -0.2970 0.2702 2093TIP3 H162853 10.991 5.795 12.514 0.3827 -0.2718 -0.1592 2093TIP3 H262854 11.107 5.866 12.581 -0.6984 0.3055 1.1563 2094TIP3 OH262855 6.973 8.301 9.445 0.2292 0.5463 -0.2475 2094TIP3 H162856 6.896 8.260 9.405 0.2567 -1.0645 1.2508 2094TIP3 H262857 6.937 8.364 9.507 0.1587 0.7954 -0.5354 2095TIP3 OH262858 7.761 1.171 10.640 0.3079 0.3497 0.0402 2095TIP3 H162859 7.781 1.084 10.605 2.3305 0.2638 1.2079 2095TIP3 H262860 7.789 1.231 10.572 1.2247 0.1154 0.1931 2096TIP3 OH262861 1.369 3.527 10.877 -0.2267 0.5212 -0.3097 2096TIP3 H162862 1.295 3.587 10.879 -0.4791 0.3189 -2.1595 2096TIP3 H262863 1.331 3.441 10.862 0.2412 0.0686 0.9375 2097TIP3 OH262864 6.764 5.805 9.920 -0.2489 0.1393 0.0532 2097TIP3 H162865 6.715 5.771 9.844 1.8324 0.9590 -1.7512 2097TIP3 H262866 6.801 5.727 9.961 -1.0598 -0.2869 -0.0026 2098TIP3 OH262867 8.457 10.930 10.982 -0.8813 -0.1882 -0.1285 2098TIP3 H162868 8.407 10.877 11.044 1.1310 -2.0435 0.0388 2098TIP3 H262869 8.547 10.924 11.013 -0.1105 0.5381 -2.0731 2099TIP3 OH262870 1.725 7.574 12.856 0.0038 -0.2142 0.2197 2099TIP3 H162871 1.802 7.550 12.805 -0.8878 0.0299 -1.2852 2099TIP3 H262872 1.691 7.652 12.813 -1.4914 -0.7332 0.4123 2100TIP3 OH262873 6.226 10.872 9.294 0.4529 0.0001 0.2627 2100TIP3 H162874 6.220 10.899 9.202 -0.6711 1.0996 0.6376 2100TIP3 H262875 6.241 10.778 9.290 -0.2732 -0.0871 -1.0498 2101TIP3 OH262876 1.655 11.632 0.209 0.3522 0.2760 -0.0342 2101TIP3 H162877 1.650 11.627 0.305 -1.0623 0.8238 -0.0520 2101TIP3 H262878 1.736 11.586 0.187 0.7010 0.1303 1.4224 2102TIP3 OH262879 4.609 0.469 3.192 -0.1247 -0.0241 0.1051 2102TIP3 H162880 4.672 0.514 3.249 0.8205 -0.7666 -0.3203 2102TIP3 H262881 4.541 0.438 3.251 0.9947 -1.0566 0.9070 2103TIP3 OH262882 11.874 10.518 3.133 -0.2269 -0.6065 -0.3289 2103TIP3 H162883 11.943 10.497 3.196 -0.3247 0.8673 0.3012 2103TIP3 H262884 11.921 10.555 3.058 -0.1391 -2.0675 -1.0384 2104TIP3 OH262885 3.370 0.573 7.733 0.3488 -0.1465 0.2409 2104TIP3 H162886 3.386 0.628 7.810 0.7916 0.0400 0.0202 2104TIP3 H262887 3.302 0.620 7.684 1.8338 1.0377 -0.7490 2105TIP3 OH262888 10.731 11.689 10.090 0.0886 -0.2063 -0.4170 2105TIP3 H162889 10.827 11.686 10.098 0.2116 -0.6654 -1.7123 2105TIP3 H262890 10.702 11.601 10.112 0.2266 -0.8062 -2.4248 2106TIP3 OH262891 2.942 3.649 1.249 0.3994 -0.0453 -0.7726 2106TIP3 H162892 2.983 3.563 1.252 0.8010 0.1214 -1.2348 2106TIP3 H262893 2.967 3.684 1.164 0.6148 0.6994 -0.4152 2107TIP3 OH262894 6.385 5.124 8.996 0.1011 -0.1061 0.2003 2107TIP3 H162895 6.367 5.137 9.090 -0.7825 -2.0015 0.3356 2107TIP3 H262896 6.402 5.031 8.988 -0.4842 -0.0843 -1.6394 2108TIP3 OH262897 7.344 5.600 4.834 0.0681 0.7275 -0.1715 2108TIP3 H162898 7.295 5.601 4.916 -0.6854 -1.6710 -0.5298 2108TIP3 H262899 7.435 5.589 4.860 -0.1944 -0.2658 0.3688 2109TIP3 OH262900 5.772 10.202 3.452 -0.0977 0.3281 -0.4014 2109TIP3 H162901 5.803 10.267 3.515 0.1698 0.1349 -0.3361 2109TIP3 H262902 5.690 10.239 3.418 -0.4621 0.2379 0.3662 2110TIP3 OH262903 4.543 10.315 7.742 0.0211 0.1624 -0.0202 2110TIP3 H162904 4.595 10.359 7.674 1.1525 0.0664 0.7471 2110TIP3 H262905 4.608 10.266 7.793 -0.7663 0.4508 1.2916 2111TIP3 OH262906 5.429 4.602 9.192 -0.1297 0.0206 -0.1256 2111TIP3 H162907 5.363 4.631 9.254 0.8384 -0.5503 1.2189 2111TIP3 H262908 5.512 4.630 9.231 0.5044 -0.3726 -1.1518 2112TIP3 OH262909 5.954 6.229 1.091 0.6032 -0.3231 0.4069 2112TIP3 H162910 5.950 6.158 1.027 -1.9052 -0.5861 0.7462 2112TIP3 H262911 5.999 6.192 1.167 0.2737 -1.2029 0.1819 2113TIP3 OH262912 10.494 4.559 11.983 0.0353 -0.5082 -0.0845 2113TIP3 H162913 10.462 4.564 11.893 -0.4458 -0.3220 0.0937 2113TIP3 H262914 10.520 4.648 12.004 0.0177 -0.5247 0.0082 2114TIP3 OH262915 4.410 4.489 11.710 0.6174 -0.4599 0.6375 2114TIP3 H162916 4.419 4.541 11.790 0.4660 -0.7885 0.8716 2114TIP3 H262917 4.319 4.501 11.684 0.9848 0.6326 -0.1743 2115TIP3 OH262918 0.495 9.071 12.888 0.6422 0.0287 0.1851 2115TIP3 H162919 0.483 9.001 12.825 -0.8159 -0.5549 1.0665 2115TIP3 H262920 0.589 9.070 12.908 0.5744 -2.0342 0.5690 2116TIP3 OH262921 10.517 4.980 4.480 -0.3471 -0.0698 -0.2416 2116TIP3 H162922 10.465 5.041 4.533 -2.6861 -1.0463 -1.2998 2116TIP3 H262923 10.563 4.927 4.545 -0.9013 0.6267 0.7646 2117TIP3 OH262924 3.131 7.123 12.327 0.3455 -0.1529 -0.1165 2117TIP3 H162925 3.213 7.128 12.375 0.9972 0.5494 -1.2599 2117TIP3 H262926 3.107 7.030 12.330 1.2043 -0.3778 0.1746 2118TIP3 OH262927 5.149 11.800 2.691 -0.0775 0.5441 0.0316 2118TIP3 H162928 5.243 11.794 2.676 -0.1867 -0.7922 -0.2876 2118TIP3 H262929 5.127 11.892 2.674 1.1891 0.9054 0.3006 2119TIP3 OH262930 6.715 9.212 3.007 1.0557 0.1479 0.2545 2119TIP3 H162931 6.776 9.186 3.076 0.0920 -0.0339 1.0627 2119TIP3 H262932 6.651 9.268 3.051 -0.5201 -1.2924 -0.1110 2120TIP3 OH262933 7.094 2.880 1.817 -0.3157 -0.4979 0.2481 2120TIP3 H162934 7.063 2.811 1.759 0.3815 -1.6599 1.2090 2120TIP3 H262935 7.056 2.960 1.782 1.6945 -0.8089 -3.0159 2121TIP3 OH262936 9.036 1.754 9.981 0.0930 0.0655 -0.1615 2121TIP3 H162937 9.100 1.685 9.999 -0.4205 -0.5103 -0.4720 2121TIP3 H262938 8.954 1.720 10.017 -0.1046 0.6504 -0.0548 2122TIP3 OH262939 5.760 0.896 9.068 -0.3787 0.0705 -0.0416 2122TIP3 H162940 5.690 0.841 9.033 -0.1532 0.3993 -1.0401 2122TIP3 H262941 5.720 0.981 9.082 -0.1109 0.3460 -0.9120 2123TIP3 OH262942 10.904 8.020 0.858 -0.6432 -0.9288 0.3176 2123TIP3 H162943 10.860 8.104 0.860 -1.0290 -1.1202 0.0623 2123TIP3 H262944 10.933 8.005 0.948 -0.7992 -0.6450 0.4138 2124TIP3 OH262945 6.998 9.145 12.716 0.0287 -0.2276 0.1309 2124TIP3 H162946 7.037 9.152 12.629 -0.2773 1.0703 0.0835 2124TIP3 H262947 7.039 9.214 12.768 -0.3754 -0.4677 0.7941 2125TIP3 OH262948 0.460 1.449 7.999 -0.8776 -0.4272 -0.1202 2125TIP3 H162949 0.370 1.431 7.970 -1.4239 -0.8715 1.6933 2125TIP3 H262950 0.496 1.362 8.020 0.2856 -0.3358 -1.5736 2126TIP3 OH262951 6.933 4.918 11.992 -0.2131 0.2530 -0.4176 2126TIP3 H162952 6.913 4.841 12.045 0.2446 -0.6821 -1.5464 2126TIP3 H262953 6.907 4.992 12.046 0.9915 -0.5975 1.4599 2127TIP3 OH262954 2.827 8.904 1.358 0.6459 -1.0869 -0.4065 2127TIP3 H162955 2.848 8.951 1.276 0.8583 -1.0163 -0.3117 2127TIP3 H262956 2.910 8.899 1.404 0.2590 0.1760 0.4778 2128TIP3 OH262957 10.627 3.309 10.971 -0.0740 0.5415 0.0205 2128TIP3 H162958 10.597 3.309 10.880 1.6540 0.2844 -0.5692 2128TIP3 H262959 10.547 3.292 11.022 -0.5831 -2.5446 -1.5936 2129TIP3 OH262960 3.539 9.801 1.859 -0.0092 0.3136 0.4915 2129TIP3 H162961 3.628 9.802 1.892 0.2885 1.8594 -0.2427 2129TIP3 H262962 3.542 9.857 1.781 -1.6710 0.6000 0.5998 2130TIP3 OH262963 6.479 5.529 10.410 -0.1856 0.0666 0.1627 2130TIP3 H162964 6.564 5.533 10.453 0.4925 -1.9960 -0.8590 2130TIP3 H262965 6.424 5.476 10.467 -0.7619 1.2174 0.7167 2131TIP3 OH262966 11.105 4.557 3.838 -0.4254 0.6585 0.2341 2131TIP3 H162967 11.142 4.637 3.800 -0.1191 0.0317 -0.8317 2131TIP3 H262968 11.118 4.567 3.932 -0.9435 2.1254 0.1590 2132TIP3 OH262969 2.083 7.840 10.120 0.1618 0.0913 -0.1312 2132TIP3 H162970 2.008 7.869 10.173 0.8354 0.4667 0.6294 2132TIP3 H262971 2.109 7.918 10.072 -1.8194 -0.7316 -2.7904 2133TIP3 OH262972 9.401 9.130 12.897 0.0774 -0.3473 -0.1320 2133TIP3 H162973 9.335 9.117 12.965 0.5044 0.9677 0.5731 2133TIP3 H262974 9.357 9.106 12.816 -1.1118 0.0294 0.3832 2134TIP3 OH262975 7.859 1.940 8.704 -0.3043 1.1662 -0.5536 2134TIP3 H162976 7.895 1.854 8.681 0.5346 1.1109 0.8643 2134TIP3 H262977 7.920 2.003 8.665 -0.2765 1.1028 -0.6128 2135TIP3 OH262978 0.565 11.376 1.960 0.0706 -0.2606 -0.3162 2135TIP3 H162979 0.609 11.413 1.884 0.0988 -0.5296 -0.4313 2135TIP3 H262980 0.635 11.339 2.013 0.0209 -0.3524 -0.3140 2136TIP3 OH262981 0.629 1.820 0.289 -0.4391 -0.5581 -0.2966 2136TIP3 H162982 0.623 1.913 0.312 0.9747 0.2808 -2.9392 2136TIP3 H262983 0.578 1.812 0.208 0.3535 -1.8223 -0.7063 2137TIP3 OH262984 0.503 9.403 2.174 0.4420 0.2612 0.2029 2137TIP3 H162985 0.565 9.446 2.234 -0.2360 1.5668 0.0103 2137TIP3 H262986 0.443 9.473 2.148 -2.0045 -1.2131 1.4862 2138TIP3 OH262987 6.600 3.395 1.225 -0.3274 -0.3319 0.0833 2138TIP3 H162988 6.516 3.438 1.207 -0.2986 -0.2306 0.1902 2138TIP3 H262989 6.576 3.317 1.275 -0.3671 -0.3563 0.0256 2139TIP3 OH262990 5.065 9.585 9.752 0.5252 -0.2215 0.5900 2139TIP3 H162991 5.117 9.549 9.824 1.1552 -0.8492 -0.1512 2139TIP3 H262992 5.130 9.616 9.689 -0.0168 0.4401 0.3398 2140TIP3 OH262993 10.615 0.875 2.432 0.6729 0.1396 -0.1189 2140TIP3 H162994 10.562 0.904 2.506 -0.4530 0.4210 -1.0121 2140TIP3 H262995 10.676 0.947 2.415 0.9843 0.0431 0.5598 2141TIP3 OH262996 2.617 11.048 11.762 -0.5002 -0.2191 0.0881 2141TIP3 H162997 2.525 11.072 11.746 -1.6340 -4.4099 -0.7993 2141TIP3 H262998 2.624 11.045 11.857 -1.0160 0.8859 0.1816 2142TIP3 OH262999 4.266 7.570 3.620 -0.2733 -0.1176 -0.4036 2142TIP3 H163000 4.357 7.578 3.647 0.1315 -2.3291 -0.9880 2142TIP3 H263001 4.269 7.567 3.524 -1.2303 2.3087 -0.5831 2143TIP3 OH263002 6.928 1.708 12.477 0.0550 0.6159 -0.6447 2143TIP3 H163003 6.994 1.752 12.424 -1.0809 1.2150 -1.5808 2143TIP3 H263004 6.852 1.767 12.476 -0.7495 -0.3832 -0.1730 2144TIP3 OH263005 1.666 9.806 8.246 0.5129 -0.1191 -0.7994 2144TIP3 H163006 1.688 9.889 8.205 3.5216 -0.8735 -0.9286 2144TIP3 H263007 1.616 9.759 8.179 2.6405 -0.1049 -2.4956 2145TIP3 OH263008 4.289 8.412 0.484 0.4050 0.3511 0.4537 2145TIP3 H163009 4.222 8.407 0.553 1.6545 1.4234 1.8265 2145TIP3 H263010 4.339 8.491 0.506 2.1595 -0.4599 -0.4801 2146TIP3 OH263011 8.182 7.177 2.040 -0.6457 0.3335 0.0089 2146TIP3 H163012 8.246 7.248 2.030 -1.3983 1.0093 -0.1127 2146TIP3 H263013 8.109 7.202 1.983 0.1033 -1.7957 -2.0353 2147TIP3 OH263014 4.568 5.445 4.359 -0.1935 0.5507 0.2055 2147TIP3 H163015 4.546 5.536 4.376 -1.7914 0.1839 0.2705 2147TIP3 H263016 4.595 5.410 4.444 0.9298 1.0718 0.0801 2148TIP3 OH263017 3.202 9.036 11.702 -0.1462 0.2135 0.6105 2148TIP3 H163018 3.111 9.065 11.704 0.1078 0.9847 1.0979 2148TIP3 H263019 3.220 9.020 11.609 -1.4027 -2.0127 0.6835 2149TIP3 OH263020 9.124 4.505 2.973 0.4069 0.3942 -0.3013 2149TIP3 H163021 9.084 4.455 3.044 -0.7374 -0.5504 -1.5528 2149TIP3 H263022 9.166 4.439 2.918 3.1540 1.2906 0.5581 2150TIP3 OH263023 2.702 7.032 1.102 0.5115 0.2688 -0.5052 2150TIP3 H163024 2.724 6.958 1.045 1.9310 -1.2017 1.7915 2150TIP3 H263025 2.682 7.104 1.041 -0.6125 -1.8526 -2.8297 2151TIP3 OH263026 9.728 11.678 3.600 0.1941 0.4418 0.0640 2151TIP3 H163027 9.723 11.686 3.695 -1.0340 -1.3168 0.1953 2151TIP3 H263028 9.656 11.619 3.577 1.0996 -0.0116 -1.8398 2152TIP3 OH263029 5.855 5.662 8.124 0.1720 -0.1913 0.7072 2152TIP3 H163030 5.803 5.731 8.084 -0.5152 -0.9015 0.3417 2152TIP3 H263031 5.941 5.669 8.082 -0.2107 -0.2346 -0.1083 2153TIP3 OH263032 8.827 10.986 12.717 0.7450 0.2123 0.0485 2153TIP3 H163033 8.760 11.048 12.689 0.0319 -0.2170 0.7503 2153TIP3 H263034 8.826 10.917 12.650 1.2022 0.7115 -0.4772 2154TIP3 OH263035 0.742 4.282 0.867 0.1296 -0.2230 -0.4612 2154TIP3 H163036 0.694 4.211 0.825 0.0205 0.4678 -1.5659 2154TIP3 H263037 0.711 4.361 0.822 0.3877 0.5052 0.5973 2155TIP3 OH263038 3.702 0.284 3.513 0.0851 -0.2765 0.5519 2155TIP3 H163039 3.717 0.316 3.424 -1.2733 2.3084 1.1852 2155TIP3 H263040 3.614 0.246 3.511 0.9163 -2.3386 0.3075 2156TIP3 OH263041 11.835 1.114 11.989 -0.3724 -0.2690 -0.4066 2156TIP3 H163042 11.809 1.196 11.946 1.4281 -0.1237 -1.3653 2156TIP3 H263043 11.927 1.103 11.962 1.0939 0.0647 3.7813 2157TIP3 OH263044 8.782 6.523 12.814 -0.0366 -0.1222 -0.0803 2157TIP3 H163045 8.838 6.586 12.859 -2.5147 1.7920 0.5730 2157TIP3 H263046 8.719 6.496 12.881 -1.5680 -0.0410 -1.4227 2158TIP3 OH263047 1.638 4.902 3.777 0.1894 0.0604 0.0296 2158TIP3 H163048 1.723 4.858 3.779 -0.4696 -1.2944 -0.1040 2158TIP3 H263049 1.577 4.833 3.749 -1.0735 0.7740 0.9349 2159TIP3 OH263050 4.420 6.201 1.349 0.2946 0.3121 0.2051 2159TIP3 H163051 4.403 6.236 1.261 -0.3154 0.2814 0.3037 2159TIP3 H263052 4.346 6.231 1.401 -0.0754 -0.8423 0.3721 2160TIP3 OH263053 7.778 6.310 4.777 0.2279 0.2213 0.4665 2160TIP3 H163054 7.796 6.283 4.868 0.1920 0.5404 0.5669 2160TIP3 H263055 7.683 6.320 4.773 0.3886 2.2946 0.9821 2161TIP3 OH263056 4.668 7.735 9.388 0.1444 -0.0564 0.4460 2161TIP3 H163057 4.602 7.782 9.339 -0.7452 -1.5035 0.1818 2161TIP3 H263058 4.749 7.749 9.339 -0.0528 1.3186 0.4909 2162TIP3 OH263059 5.306 10.382 10.471 -0.0851 0.0791 -0.1131 2162TIP3 H163060 5.366 10.311 10.449 -0.7298 -0.3403 -0.5456 2162TIP3 H263061 5.347 10.461 10.434 1.3833 0.2111 1.6501 2163TIP3 OH263062 9.955 1.102 8.484 -0.5339 -0.3080 -0.2182 2163TIP3 H163063 10.022 1.169 8.476 -0.8240 0.0380 0.2288 2163TIP3 H263064 9.911 1.101 8.398 -1.3467 0.9546 0.1564 2164TIP3 OH263065 9.795 5.790 11.558 -0.0883 -0.0371 -0.4695 2164TIP3 H163066 9.713 5.838 11.562 0.9811 1.9226 -0.8682 2164TIP3 H263067 9.819 5.775 11.649 -0.4453 0.1917 -0.3378 2165TIP3 OH263068 7.457 7.791 10.376 -0.0196 0.3615 0.9186 2165TIP3 H163069 7.450 7.733 10.300 0.9744 -0.1210 1.1759 2165TIP3 H263070 7.484 7.733 10.447 2.0879 1.3029 0.9441 2166TIP3 OH263071 10.751 6.651 12.640 0.0683 0.2646 -0.0811 2166TIP3 H163072 10.770 6.689 12.726 -1.3924 0.7465 0.0652 2166TIP3 H263073 10.782 6.716 12.578 1.3008 -0.1670 0.0614 2167TIP3 OH263074 2.284 1.610 1.184 0.2101 0.6497 0.4548 2167TIP3 H163075 2.284 1.522 1.222 -2.4132 1.3469 2.3884 2167TIP3 H263076 2.252 1.598 1.094 2.2414 -0.5744 -0.1530 2168TIP3 OH263077 4.832 1.006 10.438 0.5805 0.1296 0.7272 2168TIP3 H163078 4.865 1.030 10.351 2.2842 0.2844 1.3703 2168TIP3 H263079 4.742 0.977 10.423 1.3910 -1.5911 -1.3644 2169TIP3 OH263080 6.906 0.725 3.431 0.3532 -0.0676 0.2223 2169TIP3 H163081 6.992 0.757 3.460 0.2916 0.7837 -0.5017 2169TIP3 H263082 6.926 0.647 3.380 0.7555 0.4129 -0.3742 2170TIP3 OH263083 3.751 7.416 11.724 1.0945 0.6392 -0.5314 2170TIP3 H163084 3.720 7.476 11.657 -0.5798 1.0309 0.5355 2170TIP3 H263085 3.783 7.472 11.794 -0.0760 0.3034 0.2914 2171TIP3 OH263086 8.072 5.420 2.166 0.4248 -0.0787 0.0778 2171TIP3 H163087 8.091 5.498 2.218 1.4672 0.2267 -0.7292 2171TIP3 H263088 7.996 5.380 2.209 1.6113 -0.1815 2.2110 2172TIP3 OH263089 0.835 4.772 12.500 -0.1281 0.5609 0.4391 2172TIP3 H163090 0.746 4.794 12.472 0.0438 1.1601 0.3465 2172TIP3 H263091 0.877 4.737 12.421 -0.4634 -0.3211 0.6359 2173TIP3 OH263092 1.183 1.434 8.683 -0.0130 0.3836 -0.4727 2173TIP3 H163093 1.195 1.367 8.615 3.1309 0.3782 -0.0702 2173TIP3 H263094 1.116 1.398 8.741 2.0207 -2.8602 0.1230 2174TIP3 OH263095 5.454 0.964 2.140 -0.0953 -0.0688 0.0142 2174TIP3 H163096 5.513 0.895 2.109 -0.2706 -0.0355 -0.4065 2174TIP3 H263097 5.508 1.020 2.195 -0.2514 -1.2867 1.4652 2175TIP3 OH263098 2.375 8.561 12.885 -0.0194 -0.6683 -0.3792 2175TIP3 H163099 2.408 8.621 12.818 -0.0579 1.0930 1.1061 2175TIP3 H263100 2.422 8.585 12.965 -0.7431 -1.9943 0.4934 2176TIP3 OH263101 3.737 10.293 8.565 -0.5949 -0.1150 0.3279 2176TIP3 H163102 3.782 10.377 8.557 -0.7536 -0.1075 -0.6409 2176TIP3 H263103 3.723 10.265 8.475 -1.5785 -0.6221 0.6211 2177TIP3 OH263104 9.014 1.242 0.781 0.0482 -0.7761 0.2339 2177TIP3 H163105 9.008 1.148 0.763 -0.0532 -0.4230 -1.8320 2177TIP3 H263106 9.106 1.264 0.766 0.0755 -0.5453 0.7234 2178TIP3 OH263107 6.636 1.957 9.442 -0.5021 -0.0692 0.6248 2178TIP3 H163108 6.568 1.923 9.385 -1.0289 1.1667 0.4807 2178TIP3 H263109 6.628 2.052 9.435 0.8102 0.1030 1.1163 2179TIP3 OH263110 5.589 2.020 3.299 -0.1240 0.2629 0.6037 2179TIP3 H163111 5.601 1.944 3.241 0.0772 1.2170 -0.6537 2179TIP3 H263112 5.556 2.089 3.241 0.7447 1.4581 1.4876 2180TIP3 OH263113 8.543 7.273 2.561 0.3246 0.1917 0.1984 2180TIP3 H163114 8.487 7.345 2.533 2.3010 1.5717 -0.4022 2180TIP3 H263115 8.580 7.302 2.645 1.6213 0.1826 -0.3485 2181TIP3 OH263116 8.931 8.964 8.788 0.2117 -0.1068 -0.5837 2181TIP3 H163117 8.865 9.029 8.765 -0.0761 -0.3711 -0.5003 2181TIP3 H263118 8.907 8.886 8.738 -0.4349 -0.6994 0.6102 2182TIP3 OH263119 4.307 6.431 0.566 0.0575 0.0531 0.1529 2182TIP3 H163120 4.286 6.430 0.473 -0.6163 -0.8507 0.2889 2182TIP3 H263121 4.222 6.434 0.609 0.3855 1.2205 0.7484 2183TIP3 OH263122 11.777 9.685 8.226 0.2710 -0.5035 -0.6043 2183TIP3 H163123 11.825 9.737 8.291 1.4120 -2.9105 0.6393 2183TIP3 H263124 11.764 9.744 8.152 2.9360 1.0496 0.0340 2184TIP3 OH263125 6.868 10.969 1.528 0.4780 -0.1680 0.2442 2184TIP3 H163126 6.836 11.044 1.479 1.2600 -0.1228 -0.2260 2184TIP3 H263127 6.806 10.957 1.600 0.5126 1.1080 0.5003 2185TIP3 OH263128 10.911 0.051 11.977 -1.0271 -0.8831 -0.2164 2185TIP3 H163129 10.849 0.116 11.946 1.6013 1.7323 -0.4438 2185TIP3 H263130 10.950 0.015 11.897 0.5343 0.4657 -0.1041 2186TIP3 OH263131 9.852 0.791 3.761 0.5285 0.3867 0.2872 2186TIP3 H163132 9.922 0.838 3.807 0.5146 0.4055 0.2880 2186TIP3 H263133 9.796 0.859 3.726 0.1218 0.3568 0.8798 2187TIP3 OH263134 1.464 6.319 10.335 -0.5670 0.3868 0.3094 2187TIP3 H163135 1.438 6.272 10.415 -0.9032 -1.6100 -0.9156 2187TIP3 H263136 1.394 6.300 10.272 0.1552 1.1551 -0.7579 2188TIP3 OH263137 10.913 1.215 3.974 0.2517 0.5827 0.3443 2188TIP3 H163138 10.993 1.235 3.927 1.6369 -1.5205 1.6590 2188TIP3 H263139 10.900 1.289 4.033 2.4885 -0.0040 1.6644 2189TIP3 OH263140 10.817 1.185 0.709 0.2335 0.9481 0.5353 2189TIP3 H163141 10.883 1.130 0.667 -1.5636 -0.9928 0.0873 2189TIP3 H263142 10.783 1.240 0.638 -1.3434 -0.8608 -0.1825 2190TIP3 OH263143 2.602 0.627 4.536 0.4582 0.1102 0.4434 2190TIP3 H163144 2.681 0.590 4.574 -0.1678 -0.2942 1.3987 2190TIP3 H263145 2.534 0.613 4.602 -0.3475 0.7337 -0.2143 2191TIP3 OH263146 3.101 6.252 10.980 -0.4106 0.0151 0.3754 2191TIP3 H163147 3.110 6.331 11.033 -1.1436 0.0403 0.4790 2191TIP3 H263148 3.027 6.205 11.020 -0.7177 -0.1603 -0.3825 2192TIP3 OH263149 8.943 7.955 0.160 -0.1641 -0.5186 0.0986 2192TIP3 H163150 8.895 8.025 0.205 0.2902 -0.8850 1.1957 2192TIP3 H263151 8.902 7.949 0.074 -1.3858 -0.1116 0.6311 2193TIP3 OH263152 8.555 11.811 0.768 -0.6162 0.1078 0.0857 2193TIP3 H163153 8.473 11.860 0.758 -1.8624 -1.4965 1.7650 2193TIP3 H263154 8.622 11.872 0.738 -2.5016 0.8842 -3.0718 2194TIP3 OH263155 7.255 1.791 8.845 0.3091 -0.4367 -0.3568 2194TIP3 H163156 7.294 1.803 8.931 -0.7098 0.3250 0.0140 2194TIP3 H263157 7.217 1.876 8.823 0.6001 -0.6011 -1.5880 2195TIP3 OH263158 0.910 7.898 10.893 0.3875 -0.1116 -0.3092 2195TIP3 H163159 0.955 7.950 10.826 0.7511 0.0460 0.0544 2195TIP3 H263160 0.817 7.921 10.883 0.4279 -0.1521 -0.8126 2196TIP3 OH263161 3.005 0.242 9.973 -0.8969 -0.4005 0.1487 2196TIP3 H163162 3.078 0.292 10.009 -0.9131 0.1025 -0.5033 2196TIP3 H263163 2.965 0.199 10.049 1.0197 -1.9621 0.3599 2197TIP3 OH263164 9.729 1.017 2.569 -0.0358 -0.6042 -0.2622 2197TIP3 H163165 9.682 0.948 2.523 -0.0302 -0.1077 -1.0142 2197TIP3 H263166 9.692 1.016 2.658 -1.8541 0.1202 -0.9654 2198TIP3 OH263167 8.892 2.725 0.569 -0.1874 -0.6063 -0.1312 2198TIP3 H163168 8.969 2.704 0.620 0.0639 -1.1277 -0.7085 2198TIP3 H263169 8.865 2.642 0.530 0.1532 -0.0955 -1.5420 2199TIP3 OH263170 5.212 0.176 0.983 -0.3419 0.7709 -0.5805 2199TIP3 H163171 5.152 0.149 0.914 -0.1624 1.7046 -1.1163 2199TIP3 H263172 5.158 0.226 1.044 -0.2995 0.7891 -0.5578 2200TIP3 OH263173 2.384 9.064 1.615 -0.3406 -0.0407 0.1140 2200TIP3 H163174 2.317 9.047 1.549 0.9885 -1.8210 -0.8467 2200TIP3 H263175 2.366 9.153 1.645 -2.3696 -0.0318 -0.9790 2201TIP3 OH263176 3.326 3.393 9.127 -0.3859 -0.4937 0.3222 2201TIP3 H163177 3.300 3.319 9.072 2.8538 -0.9606 -0.7683 2201TIP3 H263178 3.307 3.365 9.216 -1.6458 -1.5157 -0.2241 2202TIP3 OH263179 7.159 9.175 11.065 0.0987 -0.1459 0.3439 2202TIP3 H163180 7.099 9.185 11.139 -0.4941 1.8393 -0.3227 2202TIP3 H263181 7.101 9.158 10.990 0.5067 0.0125 -0.0119 2203TIP3 OH263182 5.086 4.866 1.007 -0.2578 -0.1360 0.4969 2203TIP3 H163183 5.180 4.883 1.009 -0.0178 -1.3058 -0.0341 2203TIP3 H263184 5.076 4.782 1.051 -1.1800 0.3842 1.3488 2204TIP3 OH263185 7.667 1.175 0.364 -0.5201 -0.4385 -0.1186 2204TIP3 H163186 7.576 1.147 0.360 -0.1325 -1.9544 0.6805 2204TIP3 H263187 7.705 1.146 0.280 -0.3277 -1.6578 0.3585 2205TIP3 OH263188 2.578 1.310 11.243 0.4861 -0.7270 -0.2255 2205TIP3 H163189 2.667 1.346 11.250 1.1522 -2.4419 0.7939 2205TIP3 H263190 2.521 1.382 11.270 1.6681 -0.0092 0.4398 2206TIP3 OH263191 2.195 0.654 9.792 0.0858 0.4053 0.5428 2206TIP3 H163192 2.238 0.663 9.707 -0.8869 1.8033 0.1672 2206TIP3 H263193 2.227 0.728 9.844 -0.9158 0.7673 0.6638 2207TIP3 OH263194 7.696 10.236 3.071 -0.1230 -0.0456 0.0837 2207TIP3 H163195 7.787 10.216 3.046 -0.6831 -1.1800 -1.1694 2207TIP3 H263196 7.694 10.222 3.166 1.0224 0.0276 0.1361 2208TIP3 OH263197 8.802 0.402 8.674 0.1140 -0.1951 0.6295 2208TIP3 H163198 8.814 0.495 8.654 -0.9203 -0.4958 -1.8381 2208TIP3 H263199 8.889 0.372 8.699 1.4222 0.6801 -2.3601 2209TIP3 OH263200 4.704 8.740 2.799 0.0532 -0.1836 0.2678 2209TIP3 H163201 4.720 8.833 2.815 -0.9798 -0.3576 2.8545 2209TIP3 H263202 4.725 8.697 2.882 1.1657 -2.4014 -1.0669 2210TIP3 OH263203 9.933 2.244 3.137 0.2310 0.1361 0.4171 2210TIP3 H163204 9.977 2.167 3.173 1.9349 1.0894 0.5065 2210TIP3 H263205 9.848 2.212 3.109 1.1166 -1.9186 -0.1490 2211TIP3 OH263206 5.428 8.126 3.810 -0.3984 0.4642 -0.3764 2211TIP3 H163207 5.523 8.138 3.818 0.2579 -2.4619 -2.3079 2211TIP3 H263208 5.404 8.072 3.885 -0.7623 1.8671 0.5629 2212TIP3 OH263209 7.737 11.176 11.319 -0.3502 0.2921 -0.6588 2212TIP3 H163210 7.815 11.122 11.335 -0.6767 -0.2276 -0.7851 2212TIP3 H263211 7.714 11.158 11.228 1.1032 2.7201 -1.6031 2213TIP3 OH263212 10.841 0.792 1.158 -0.0528 0.3451 0.4575 2213TIP3 H163213 10.771 0.755 1.105 -0.7231 2.6194 -0.3943 2213TIP3 H263214 10.887 0.852 1.099 0.2936 1.6457 1.9660 2214TIP3 OH263215 8.261 5.129 12.095 0.1511 -0.6967 -0.2153 2214TIP3 H163216 8.307 5.053 12.129 -1.6518 -1.5563 0.4474 2214TIP3 H263217 8.224 5.099 12.011 2.5975 0.6776 -1.8994 2215TIP3 OH263218 3.046 10.406 5.141 -0.5344 -0.2484 -0.3179 2215TIP3 H163219 2.991 10.484 5.151 1.0466 0.9117 -0.2482 2215TIP3 H263220 3.117 10.434 5.083 1.6873 -0.6954 2.0112 2216TIP3 OH263221 1.624 10.380 10.532 -0.4385 0.1676 -0.4176 2216TIP3 H163222 1.659 10.453 10.582 0.4832 -1.3355 1.2369 2216TIP3 H263223 1.700 10.344 10.486 -0.7546 -0.1875 -0.6700 2217TIP3 OH263224 3.465 4.639 9.655 -0.0987 -0.0008 -0.4234 2217TIP3 H163225 3.432 4.550 9.666 -0.7472 0.2467 -0.2777 2217TIP3 H263226 3.443 4.662 9.564 -0.6249 0.2804 -0.2282 2218TIP3 OH263227 9.191 6.899 0.081 0.2054 0.2172 0.4472 2218TIP3 H163228 9.243 6.978 0.070 -0.3610 0.6519 0.8228 2218TIP3 H263229 9.234 6.853 0.154 1.6379 -0.7621 -0.9324 2219TIP3 OH263230 4.415 0.585 4.855 -0.8992 -0.4529 -0.6331 2219TIP3 H163231 4.497 0.539 4.843 0.6486 1.5323 1.5395 2219TIP3 H263232 4.350 0.516 4.869 0.8039 -2.0142 -0.1432 2220TIP3 OH263233 8.170 8.404 12.223 0.6199 0.4519 0.6790 2220TIP3 H163234 8.082 8.411 12.185 1.7351 -2.7709 -3.3132 2220TIP3 H263235 8.204 8.493 12.222 -2.0976 1.5915 1.1610 2221TIP3 OH263236 9.750 1.062 11.721 0.0170 0.0857 -0.4478 2221TIP3 H163237 9.705 1.146 11.710 0.6453 0.5780 0.6311 2221TIP3 H263238 9.705 1.003 11.660 0.1481 1.4144 -1.8846 2222TIP3 OH263239 4.457 2.150 4.842 0.4288 0.3834 -0.1664 2222TIP3 H163240 4.463 2.080 4.777 1.3632 0.8897 -0.6505 2222TIP3 H263241 4.546 2.186 4.847 -0.2584 2.3232 -0.8351 2223TIP3 OH263242 5.182 9.408 2.748 0.2867 -0.6270 0.4538 2223TIP3 H163243 5.185 9.435 2.656 0.9702 -0.8334 0.4156 2223TIP3 H263244 5.202 9.315 2.747 -0.6927 -0.8597 0.7288 2224TIP3 OH263245 3.031 8.683 10.616 0.0451 -0.4623 -0.2169 2224TIP3 H163246 3.117 8.654 10.647 2.2672 2.8686 -2.6388 2224TIP3 H263247 2.981 8.698 10.697 3.0775 1.0783 1.5573 2225TIP3 OH263248 7.705 2.528 3.376 0.1269 -0.2422 -0.2489 2225TIP3 H163249 7.735 2.485 3.457 -0.8755 0.4259 0.4967 2225TIP3 H263250 7.610 2.523 3.381 -0.0144 1.8507 -0.2484 2226TIP3 OH263251 5.256 6.166 11.686 -0.0150 -0.1194 0.0592 2226TIP3 H163252 5.257 6.084 11.734 -1.5306 0.7556 1.7148 2226TIP3 H263253 5.164 6.191 11.684 0.2542 0.9033 -1.5757 2227TIP3 OH263254 9.108 4.449 1.324 -0.0793 0.6622 0.6157 2227TIP3 H163255 9.140 4.469 1.412 0.7889 1.4487 0.1340 2227TIP3 H263256 9.020 4.414 1.338 -0.6124 2.3324 1.6863 2228TIP3 OH263257 0.794 7.272 2.703 0.2937 -0.1376 -0.2016 2228TIP3 H163258 0.727 7.235 2.646 0.9927 -1.1362 -0.3889 2228TIP3 H263259 0.868 7.289 2.646 0.8479 -0.7436 0.3122 2229TIP3 OH263260 9.445 4.657 1.872 -0.5093 -0.5572 -0.0071 2229TIP3 H163261 9.376 4.652 1.937 1.3444 1.0891 2.2656 2229TIP3 H263262 9.516 4.704 1.916 2.2379 -2.4717 -2.0425 2230TIP3 OH263263 7.916 7.904 1.320 -0.7468 -0.0106 0.2389 2230TIP3 H163264 7.987 7.841 1.328 -0.1645 0.2584 -2.0794 2230TIP3 H263265 7.960 7.989 1.320 -0.9117 0.1416 -1.7877 2231TIP3 OH263266 5.317 10.255 0.578 -0.0747 0.0493 0.1199 2231TIP3 H163267 5.409 10.266 0.554 0.7394 -0.7309 2.5925 2231TIP3 H263268 5.269 10.278 0.499 2.2627 -0.5419 -1.5776 2232TIP3 OH263269 5.958 11.039 3.205 0.4002 -0.2191 -0.0342 2232TIP3 H163270 5.891 10.995 3.153 0.7376 0.0357 -0.6962 2232TIP3 H263271 6.034 11.044 3.147 0.8015 0.0167 0.5050 2233TIP3 OH263272 8.373 10.481 3.069 -0.2802 0.0492 0.0112 2233TIP3 H163273 8.342 10.565 3.037 0.2971 -0.0666 -0.8923 2233TIP3 H263274 8.451 10.502 3.121 -0.5821 0.1348 0.4369 2234TIP3 OH263275 9.737 10.464 8.112 0.0460 -0.4873 -0.0470 2234TIP3 H163276 9.791 10.530 8.155 -0.4724 -0.5272 0.6883 2234TIP3 H263277 9.677 10.514 8.056 -0.6546 -0.2910 0.8602 2235TIP3 OH263278 10.103 6.292 9.514 -0.5056 0.3699 -0.5969 2235TIP3 H163279 10.158 6.240 9.456 -0.4124 0.2308 -0.3870 2235TIP3 H263280 10.122 6.383 9.492 1.4424 0.3958 0.9319 2236TIP3 OH263281 7.549 4.840 2.517 0.0117 0.3886 0.1133 2236TIP3 H163282 7.557 4.896 2.594 2.6385 -0.7974 0.8116 2236TIP3 H263283 7.627 4.861 2.464 0.5653 -1.8420 -0.0637 2237TIP3 OH263284 6.047 3.282 12.608 0.3163 0.3373 0.2369 2237TIP3 H163285 5.990 3.323 12.673 -1.4362 -1.0571 -0.3217 2237TIP3 H263286 6.094 3.215 12.656 -1.2863 -0.9777 0.0816 2238TIP3 OH263287 11.742 11.750 1.644 0.0349 0.0240 0.4231 2238TIP3 H163288 11.824 11.721 1.604 0.0026 -0.2793 0.5682 2238TIP3 H263289 11.701 11.805 1.578 0.1215 -0.2271 0.1564 2239TIP3 OH263290 3.777 8.548 8.487 0.0249 -0.6163 -0.1088 2239TIP3 H163291 3.802 8.641 8.493 1.5463 -1.0043 0.1023 2239TIP3 H263292 3.749 8.537 8.396 -2.7039 0.5991 0.4999 2240TIP3 OH263293 2.855 3.669 8.683 0.1152 0.6044 0.0346 2240TIP3 H163294 2.799 3.720 8.625 -1.4107 -1.5568 -0.5109 2240TIP3 H263295 2.801 3.652 8.760 0.4359 -0.5622 0.0121 2241TIP3 OH263296 4.632 9.003 11.328 -0.0855 0.3652 -0.0778 2241TIP3 H163297 4.574 9.079 11.326 -0.2702 0.2652 0.9521 2241TIP3 H263298 4.604 8.950 11.253 -1.6080 0.1305 0.6105 2242TIP3 OH263299 3.186 7.474 9.275 0.4680 0.0683 -0.0801 2242TIP3 H163300 3.152 7.430 9.198 -0.3011 -0.0769 0.3350 2242TIP3 H263301 3.141 7.558 9.276 -0.6675 -0.5216 1.0231 2243TIP3 OH263302 0.736 2.315 12.650 -0.9831 0.0521 -0.1265 2243TIP3 H163303 0.808 2.328 12.589 0.4654 -1.2871 1.1798 2243TIP3 H263304 0.710 2.403 12.676 -0.3370 0.5779 -1.1917 2244TIP3 OH263305 1.914 1.106 0.158 0.1295 0.6429 -0.1010 2244TIP3 H163306 1.852 1.140 0.093 0.1171 -0.8146 -0.8756 2244TIP3 H263307 1.864 1.104 0.240 -0.0772 1.7921 -0.1762 2245TIP3 OH263308 7.407 9.530 2.335 0.3263 -0.5235 -0.2371 2245TIP3 H163309 7.485 9.537 2.279 0.1747 -0.6676 -0.4706 2245TIP3 H263310 7.385 9.620 2.357 1.3177 -0.5249 0.8997 2246TIP3 OH263311 7.406 10.899 8.827 -0.3050 -0.2189 -0.2983 2246TIP3 H163312 7.499 10.921 8.826 1.0430 -4.7814 0.1397 2246TIP3 H263313 7.379 10.904 8.735 1.6007 -2.5858 -1.1015 2247TIP3 OH263314 6.860 2.846 10.278 -0.1875 -0.4098 0.0912 2247TIP3 H163315 6.894 2.767 10.237 -1.9133 -1.4377 0.5771 2247TIP3 H263316 6.821 2.817 10.361 0.3794 1.1545 0.9668 2248TIP3 OH263317 5.265 4.744 11.261 0.2777 0.3021 -0.1510 2248TIP3 H163318 5.359 4.739 11.245 0.7253 0.8114 2.0508 2248TIP3 H263319 5.251 4.832 11.297 -0.4581 -0.8063 2.5354 2249TIP3 OH263320 0.383 9.473 10.276 0.2417 0.4883 0.2497 2249TIP3 H163321 0.476 9.494 10.276 0.6187 -0.6739 -2.5003 2249TIP3 H263322 0.343 9.545 10.227 0.0338 -0.0396 -0.3746 2250TIP3 OH263323 9.210 8.401 3.867 -0.3156 -0.6110 0.3225 2250TIP3 H163324 9.120 8.374 3.848 -0.6172 1.4734 -1.8092 2250TIP3 H263325 9.211 8.495 3.846 1.8567 -0.0995 2.3173 2251TIP3 OH263326 8.096 11.764 3.312 -0.5918 0.2915 -0.4716 2251TIP3 H163327 8.182 11.739 3.280 -1.0008 0.5102 -1.7858 2251TIP3 H263328 8.049 11.795 3.235 -1.1240 2.2839 0.5891 2252TIP3 OH263329 9.526 4.133 4.721 0.3806 0.1481 -0.2748 2252TIP3 H163330 9.488 4.210 4.680 -0.5404 1.2556 2.4176 2252TIP3 H263331 9.618 4.153 4.732 0.5102 0.0855 -1.1664 2253TIP3 OH263332 11.810 8.480 3.110 0.6746 -0.5460 0.5316 2253TIP3 H163333 11.838 8.390 3.128 -4.3842 -2.9065 -1.5073 2253TIP3 H263334 11.735 8.494 3.168 -0.4520 1.1978 -1.2134 2254TIP3 OH263335 2.259 10.346 3.339 -0.4101 0.0008 -1.1272 2254TIP3 H163336 2.307 10.400 3.276 -1.8980 1.8183 -0.7755 2254TIP3 H263337 2.296 10.369 3.424 -1.1041 0.5365 -0.9681 2255TIP3 OH263338 6.079 0.148 3.199 -0.0862 0.1535 0.3589 2255TIP3 H163339 6.072 0.238 3.166 0.0719 0.6819 1.6764 2255TIP3 H263340 6.112 0.159 3.289 -0.0956 -1.2242 0.5455 2256TIP3 OH263341 9.907 10.399 9.283 0.3487 -0.4976 -0.2358 2256TIP3 H163342 9.993 10.439 9.295 -0.0320 0.4166 -0.4438 2256TIP3 H263343 9.872 10.390 9.372 0.2224 0.1477 -0.2141 2257TIP3 OH263344 11.870 7.358 3.649 -0.0235 0.4106 -0.0769 2257TIP3 H163345 11.919 7.363 3.731 -1.3599 0.2431 0.7669 2257TIP3 H263346 11.793 7.412 3.664 0.3669 1.5011 -1.7352 2258TIP3 OH263347 3.231 2.902 0.154 0.0140 -0.4502 -0.6149 2258TIP3 H163348 3.272 2.977 0.112 -2.3654 -0.0624 -2.4906 2258TIP3 H263349 3.236 2.832 0.088 0.2987 -1.2891 0.2709 2259TIP3 OH263350 7.960 1.295 3.778 -0.0778 0.2026 0.1655 2259TIP3 H163351 8.018 1.341 3.837 0.3948 -0.6757 0.4084 2259TIP3 H263352 7.875 1.294 3.823 -0.3903 1.7671 -0.3348 2260TIP3 OH263353 11.273 2.281 2.959 0.0878 0.5169 0.1413 2260TIP3 H163354 11.217 2.337 3.012 0.4979 1.3105 -0.2550 2260TIP3 H263355 11.262 2.194 2.997 -1.9078 0.5138 -0.2893 2261TIP3 OH263356 8.536 10.847 1.420 0.3735 -0.0898 0.3492 2261TIP3 H163357 8.570 10.839 1.331 1.2837 0.4621 0.6432 2261TIP3 H263358 8.595 10.908 1.463 0.8288 -1.4827 1.7799 2262TIP3 OH263359 10.708 9.155 9.111 -0.8058 -0.1767 -0.5310 2262TIP3 H163360 10.720 9.139 9.205 0.0644 -1.5790 -0.8580 2262TIP3 H263361 10.765 9.230 9.092 -0.4124 -0.3579 -0.0806 2263TIP3 OH263362 5.061 9.823 9.426 -0.2293 -0.2158 -0.0418 2263TIP3 H163363 5.130 9.763 9.454 0.5781 -0.4966 -2.4269 2263TIP3 H263364 5.100 9.910 9.435 -0.6721 -0.1288 1.4212 2264TIP3 OH263365 6.725 1.873 1.776 -0.0027 0.5546 -0.1927 2264TIP3 H163366 6.684 1.951 1.739 0.4097 1.7805 1.7498 2264TIP3 H263367 6.653 1.811 1.788 -0.3481 0.6333 -1.6976 2265TIP3 OH263368 8.548 5.098 3.447 -0.2361 0.0889 0.0128 2265TIP3 H163369 8.538 5.193 3.442 -0.1165 0.1761 1.2614 2265TIP3 H263370 8.640 5.083 3.425 -0.1912 0.2805 0.0687 2266TIP3 OH263371 1.220 7.263 4.178 0.5671 0.3431 -0.3716 2266TIP3 H163372 1.133 7.289 4.210 0.4789 2.0019 -1.8208 2266TIP3 H263373 1.230 7.172 4.207 0.7073 1.7014 4.6869 2267TIP3 OH263374 8.350 9.119 0.653 0.2703 0.2815 0.5338 2267TIP3 H163375 8.366 9.203 0.609 1.3511 -0.1830 -0.0005 2267TIP3 H263376 8.260 9.125 0.685 -0.2419 1.0213 -0.9359 2268TIP3 OH263377 2.898 6.157 8.141 0.4941 -1.0041 -0.4864 2268TIP3 H163378 2.897 6.132 8.233 0.3071 -0.2369 -0.2711 2268TIP3 H263379 2.988 6.144 8.114 0.6490 -0.8074 -0.0745 2269TIP3 OH263380 0.658 1.054 9.418 0.7708 -0.5102 0.5041 2269TIP3 H163381 0.662 1.139 9.376 -3.4082 -0.4798 -0.2669 2269TIP3 H263382 0.684 0.992 9.350 0.6649 -0.0562 0.0476 2270TIP3 OH263383 7.074 9.463 1.686 -0.0789 0.3744 -0.1985 2270TIP3 H163384 7.026 9.536 1.647 2.0680 1.5181 -0.8545 2270TIP3 H263385 7.166 9.487 1.676 0.6535 -0.8251 2.6878 2271TIP3 OH263386 10.554 10.766 10.066 -0.0946 -0.0198 -0.3143 2271TIP3 H163387 10.459 10.774 10.077 0.1714 1.1367 1.4945 2271TIP3 H263388 10.564 10.699 9.998 -2.1755 -0.8689 0.1220 2272TIP3 OH263389 7.466 9.844 1.195 0.5827 -0.1472 -0.8632 2272TIP3 H163390 7.529 9.774 1.209 0.1464 -0.4738 -0.4992 2272TIP3 H263391 7.461 9.853 1.100 1.5226 0.2072 -0.8876 2273TIP3 OH263392 0.314 0.754 3.189 -0.3239 0.5030 -0.1180 2273TIP3 H163393 0.374 0.680 3.176 -0.5582 -0.4454 3.2750 2273TIP3 H263394 0.238 0.733 3.134 0.1631 -1.1123 -0.2202 2274TIP3 OH263395 8.566 7.488 0.906 -0.3652 0.0039 0.2740 2274TIP3 H163396 8.527 7.558 0.958 -1.2757 -0.5554 0.3638 2274TIP3 H263397 8.639 7.456 0.958 -0.2814 0.5245 0.4767 2275TIP3 OH263398 8.048 4.116 9.549 0.1815 -0.5769 0.2916 2275TIP3 H163399 8.044 4.163 9.633 1.4268 -0.0467 0.0932 2275TIP3 H263400 8.125 4.059 9.558 2.0905 1.5207 -1.4201 2276TIP3 OH263401 3.587 0.515 3.235 0.3299 0.1203 0.8202 2276TIP3 H163402 3.507 0.482 3.195 1.0371 -1.6220 0.7556 2276TIP3 H263403 3.648 0.441 3.231 2.5762 1.9193 -0.8042 2277TIP3 OH263404 0.933 6.002 3.393 -0.2036 0.7454 0.3912 2277TIP3 H163405 0.841 6.026 3.405 0.1503 2.1715 0.4695 2277TIP3 H263406 0.962 6.054 3.317 0.4599 0.0989 0.1881 2278TIP3 OH263407 1.602 4.485 12.451 -0.3106 -0.0496 0.1921 2278TIP3 H163408 1.549 4.449 12.522 -1.1884 -0.2813 -0.5565 2278TIP3 H263409 1.552 4.466 12.372 0.9286 -0.3205 -0.5523 2279TIP3 OH263410 1.885 1.285 3.961 -0.7771 0.4315 -0.2577 2279TIP3 H163411 1.841 1.357 4.008 -0.8118 0.4666 -0.3431 2279TIP3 H263412 1.885 1.212 4.023 -0.9184 0.4448 -0.2406 2280TIP3 OH263413 8.943 1.406 2.176 0.3587 0.0747 0.5144 2280TIP3 H163414 8.881 1.413 2.249 1.2789 -0.1282 1.3370 2280TIP3 H263415 8.986 1.321 2.190 0.5109 0.0109 -0.3008 2281TIP3 OH263416 11.586 8.793 2.208 0.0785 -0.6423 -0.2640 2281TIP3 H163417 11.499 8.832 2.197 0.4681 0.3023 -0.0368 2281TIP3 H263418 11.570 8.698 2.200 -0.9285 -0.4722 -0.4753 2282TIP3 OH263419 10.122 11.316 10.957 0.3893 -0.0407 0.0981 2282TIP3 H163420 10.216 11.301 10.947 0.6114 -0.4718 2.3306 2282TIP3 H263421 10.108 11.321 11.052 -2.2665 -2.9255 0.0212 2283TIP3 OH263422 10.690 10.997 10.080 0.5612 0.0603 0.3741 2283TIP3 H163423 10.775 10.981 10.039 -1.3392 0.0498 -4.1767 2283TIP3 H263424 10.648 10.911 10.080 0.3674 0.1073 2.3991 2284TIP3 OH263425 11.298 0.674 1.290 -0.0929 -0.1328 0.2614 2284TIP3 H163426 11.298 0.703 1.199 -0.3972 -0.5618 0.1197 2284TIP3 H263427 11.210 0.696 1.322 -0.2411 -0.6603 0.2255 2285TIP3 OH263428 8.834 4.505 9.100 0.2001 -0.5404 -0.1733 2285TIP3 H163429 8.851 4.433 9.160 0.0587 -1.2012 -0.9149 2285TIP3 H263430 8.865 4.583 9.147 -1.2911 -0.8172 1.3953 2286TIP3 OH263431 1.424 7.477 12.521 -0.4218 -0.3004 0.5568 2286TIP3 H163432 1.423 7.562 12.476 -0.9941 0.3938 1.8303 2286TIP3 H263433 1.509 7.474 12.564 -0.6342 -0.0902 1.0014 2287TIP3 OH263434 7.504 4.961 4.110 -0.0467 -0.0323 0.0642 2287TIP3 H163435 7.599 4.961 4.124 0.3684 0.4084 -2.2559 2287TIP3 H263436 7.472 5.037 4.157 1.1491 1.2721 -1.1555 2288TIP3 OH263437 10.720 0.351 1.954 0.4534 -0.0784 -0.0466 2288TIP3 H163438 10.730 0.434 2.000 2.8875 -0.1371 -0.3268 2288TIP3 H263439 10.803 0.339 1.907 -0.7041 -1.5822 -1.8628 2289TIP3 OH263440 1.848 5.146 2.332 -0.4662 -0.2864 -0.2383 2289TIP3 H163441 1.818 5.128 2.422 -0.3550 -0.9043 -0.3212 2289TIP3 H263442 1.943 5.146 2.338 -0.4540 0.8635 -0.1366 2290TIP3 OH263443 1.461 5.516 1.094 0.5196 0.0337 -0.2719 2290TIP3 H163444 1.531 5.451 1.089 0.3649 -0.0652 -1.5141 2290TIP3 H263445 1.507 5.599 1.105 0.7023 -0.2964 1.8401 2291TIP3 OH263446 10.039 4.658 2.750 -0.1439 -0.1571 -0.4085 2291TIP3 H163447 9.950 4.620 2.753 -1.4013 2.6163 0.9088 2291TIP3 H263448 10.094 4.591 2.791 -2.0428 -1.0634 0.8737 2292TIP3 OH263449 6.025 1.260 2.040 -0.0451 -0.5401 0.1012 2292TIP3 H163450 5.992 1.345 2.013 -1.6900 -0.9183 0.8136 2292TIP3 H263451 6.120 1.266 2.029 -0.2043 1.1232 -0.5397 2293TIP3 OH263452 9.368 6.016 2.485 0.3719 -0.4996 -0.5670 2293TIP3 H163453 9.415 6.094 2.455 2.0807 -1.2952 -0.0921 2293TIP3 H263454 9.358 6.028 2.579 0.2086 -0.6294 -0.5675 2294TIP3 OH263455 6.625 0.819 0.185 0.7937 0.6762 0.2436 2294TIP3 H163456 6.615 0.749 0.120 0.6492 0.6676 0.2730 2294TIP3 H263457 6.707 0.862 0.162 -0.1365 1.8552 -1.0785 2295TIP3 OH263458 0.953 4.134 1.364 -0.0224 -0.5182 0.7480 2295TIP3 H163459 0.963 4.058 1.422 1.8820 0.4669 1.8338 2295TIP3 H263460 1.040 4.146 1.326 -1.1404 -0.8983 -2.0963 2296TIP3 OH263461 7.481 11.273 0.430 0.2507 0.0636 -0.6388 2296TIP3 H163462 7.478 11.229 0.515 1.5196 2.0327 0.4979 2296TIP3 H263463 7.545 11.224 0.379 0.7018 -0.1725 0.1452 2297TIP3 OH263464 2.971 4.734 10.889 0.4632 -0.2589 -0.3012 2297TIP3 H163465 2.915 4.658 10.875 1.9190 -1.3122 -0.6719 2297TIP3 H263466 2.985 4.770 10.802 0.6498 -0.2234 -0.2580 2298TIP3 OH263467 7.816 6.257 4.264 0.3472 0.6917 0.5749 2298TIP3 H163468 7.782 6.212 4.187 -1.0795 1.5573 0.6685 2298TIP3 H263469 7.889 6.202 4.293 0.3092 -0.1444 -0.8319 2299TIP3 OH263470 0.277 4.099 9.145 -0.3464 -0.7312 0.7145 2299TIP3 H163471 0.328 4.017 9.144 2.4762 0.8202 -2.9521 2299TIP3 H263472 0.200 4.080 9.091 -1.8684 -1.9523 3.1211 2300TIP3 OH263473 4.031 1.836 12.534 0.2349 0.1228 0.4201 2300TIP3 H163474 4.107 1.878 12.574 1.4633 -0.6440 -1.0479 2300TIP3 H263475 4.049 1.742 12.540 -1.0589 -0.1138 0.9160 2301TIP3 OH263476 9.018 9.680 0.378 -0.2702 -0.5920 -0.0269 2301TIP3 H163477 8.935 9.658 0.422 -1.2281 1.3897 -0.7226 2301TIP3 H263478 8.991 9.715 0.293 1.3849 -1.2321 -0.8436 2302TIP3 OH263479 2.182 6.455 10.792 0.0867 -0.0464 0.3474 2302TIP3 H163480 2.158 6.420 10.878 -0.3289 0.4637 0.4436 2302TIP3 H263481 2.169 6.381 10.732 0.4414 -0.4233 0.7292 2303TIP3 OH263482 2.252 8.568 2.370 -0.4739 0.4924 0.2429 2303TIP3 H163483 2.229 8.612 2.288 -2.0152 -1.0000 -0.1866 2303TIP3 H263484 2.254 8.475 2.347 -1.4063 0.0089 1.9785 2304TIP3 OH263485 0.431 5.730 3.576 0.3631 0.5130 0.7689 2304TIP3 H163486 0.394 5.665 3.636 -1.1702 1.2401 0.6659 2304TIP3 H263487 0.362 5.744 3.511 2.1768 -0.6784 -1.5549 2305TIP3 OH263488 4.628 5.943 3.807 0.0782 -0.4933 0.1409 2305TIP3 H163489 4.576 5.935 3.727 0.6971 -0.0497 -0.3134 2305TIP3 H263490 4.600 5.870 3.861 -0.0496 -1.0389 -0.6476 2306TIP3 OH263491 11.308 9.700 10.710 -0.2304 0.3827 -0.7280 2306TIP3 H163492 11.346 9.787 10.707 2.7697 -0.7153 1.2386 2306TIP3 H263493 11.253 9.700 10.789 -0.2416 0.4907 -0.7360 2307TIP3 OH263494 0.130 5.673 12.111 -0.6970 0.0686 0.7668 2307TIP3 H163495 0.179 5.755 12.116 -0.9381 0.3830 -1.1941 2307TIP3 H263496 0.040 5.699 12.133 -0.4654 -0.0590 1.9732 2308TIP3 OH263497 9.841 10.128 1.799 0.1378 -0.3535 -0.1607 2308TIP3 H163498 9.873 10.079 1.723 0.3277 0.2537 -0.4849 2308TIP3 H263499 9.917 10.135 1.857 0.2512 -0.0266 -0.3419 2309TIP3 OH263500 4.394 1.889 8.713 0.0179 -0.1766 -0.0708 2309TIP3 H163501 4.438 1.814 8.674 -1.7709 -2.7607 2.4502 2309TIP3 H263502 4.302 1.879 8.688 -0.5508 0.1173 1.7511 2310TIP3 OH263503 3.364 11.790 4.854 -0.0899 0.1572 0.2027 2310TIP3 H163504 3.448 11.792 4.901 -0.9736 -0.2983 1.8787 2310TIP3 H263505 3.319 11.870 4.881 -0.7813 -0.3108 0.4500 2311TIP3 OH263506 7.691 7.435 3.822 0.1485 -0.5055 -0.6189 2311TIP3 H163507 7.783 7.438 3.849 0.2998 0.9975 -1.2212 2311TIP3 H263508 7.642 7.436 3.904 0.6579 0.5474 -0.3104 2312TIP3 OH263509 7.032 0.975 9.036 0.0238 0.2219 0.2179 2312TIP3 H163510 7.084 0.934 9.104 -0.0866 -1.9850 -0.9436 2312TIP3 H263511 6.942 0.971 9.068 0.2334 1.5939 1.0490 2313TIP3 OH263512 11.721 2.814 9.716 -0.0456 0.4684 -0.6520 2313TIP3 H163513 11.777 2.762 9.773 -0.0512 -0.9341 -1.8631 2313TIP3 H263514 11.777 2.885 9.685 0.6308 -0.0523 -0.6517 2314TIP3 OH263515 5.901 7.328 10.803 0.1636 -0.4144 -0.3270 2314TIP3 H163516 5.877 7.265 10.871 0.5938 -1.6784 -1.2865 2314TIP3 H263517 5.969 7.282 10.753 0.5179 0.8547 -1.0347 2315TIP3 OH263518 10.914 1.446 10.029 0.4334 0.5530 -0.1167 2315TIP3 H163519 10.825 1.460 9.996 -0.1443 0.2846 1.2381 2315TIP3 H263520 10.921 1.351 10.039 -0.8585 0.6684 4.0096 2316TIP3 OH263521 4.628 2.427 0.789 -0.2945 0.2211 0.0740 2316TIP3 H163522 4.722 2.444 0.778 -0.1386 -0.4630 0.2735 2316TIP3 H263523 4.598 2.403 0.701 -0.4871 1.3384 -0.1793 2317TIP3 OH263524 3.260 2.598 2.315 -0.0042 -0.5806 -0.1977 2317TIP3 H163525 3.220 2.664 2.259 -1.0353 -1.7921 -0.9162 2317TIP3 H263526 3.188 2.542 2.343 0.5830 -0.4297 1.8147 2318TIP3 OH263527 6.909 9.052 2.437 0.1130 -0.2754 0.3434 2318TIP3 H163528 6.908 8.957 2.428 -1.1226 -0.2709 0.3663 2318TIP3 H263529 6.961 9.068 2.516 2.2784 -0.7911 -0.8649 2319TIP3 OH263530 0.712 1.823 11.767 -0.1681 -0.5188 -0.5703 2319TIP3 H163531 0.771 1.876 11.822 -2.0384 0.2100 0.8525 2319TIP3 H263532 0.746 1.734 11.775 1.8295 0.1152 -1.3477 2320TIP3 OH263533 7.963 1.309 9.020 -0.6195 -0.3039 -0.2186 2320TIP3 H163534 7.985 1.400 9.037 -0.3133 -0.4442 0.1452 2320TIP3 H263535 7.897 1.313 8.951 0.1779 0.1392 -0.9707 2321TIP3 OH263536 11.918 7.726 1.193 -0.2315 -0.2544 -0.1743 2321TIP3 H163537 11.829 7.740 1.160 0.0735 -0.2949 -1.0149 2321TIP3 H263538 11.959 7.667 1.129 0.3930 -0.2700 0.2293 2322TIP3 OH263539 1.884 7.197 1.197 0.4138 -0.0135 0.4493 2322TIP3 H163540 1.882 7.102 1.186 -0.3352 0.2273 -1.9190 2322TIP3 H263541 1.936 7.228 1.124 -0.8458 1.5167 0.1569 2323TIP3 OH263542 10.909 10.791 11.644 0.4649 0.5337 -0.0650 2323TIP3 H163543 10.953 10.707 11.652 -1.0287 -0.4117 -1.1590 2323TIP3 H263544 10.888 10.798 11.550 -0.6798 1.4683 0.2345 2324TIP3 OH263545 0.834 1.385 2.042 0.3272 -0.5399 -0.3282 2324TIP3 H163546 0.787 1.432 2.111 0.1139 0.8147 -1.3393 2324TIP3 H263547 0.766 1.344 1.989 0.4729 -1.2959 0.0539 2325TIP3 OH263548 9.841 3.026 12.239 -0.2225 -0.1796 -0.1091 2325TIP3 H163549 9.923 3.011 12.287 -1.8154 -0.5480 2.6748 2325TIP3 H263550 9.815 3.114 12.264 -0.5361 0.0812 -1.2919 2326TIP3 OH263551 7.998 10.562 12.446 0.6521 -0.0763 0.1317 2326TIP3 H163552 7.952 10.547 12.528 -1.8767 -1.3553 -1.3933 2326TIP3 H263553 8.007 10.657 12.441 -2.0920 0.2916 0.4784 2327TIP3 OH263554 0.923 2.958 0.815 -0.2684 0.4033 0.0420 2327TIP3 H163555 0.986 2.907 0.866 0.0856 0.8739 0.0760 2327TIP3 H263556 0.856 2.894 0.789 0.1872 -0.0872 0.0584 2328TIP3 OH263557 10.552 8.157 1.051 -0.0446 0.1144 0.0960 2328TIP3 H163558 10.544 8.063 1.068 2.0558 0.1169 1.3702 2328TIP3 H263559 10.465 8.192 1.073 -0.9147 -1.5139 -0.5571 2329TIP3 OH263560 1.886 10.785 10.757 -0.7023 0.4747 0.0394 2329TIP3 H163561 1.910 10.827 10.675 -0.3814 -0.9748 -0.6259 2329TIP3 H263562 1.809 10.833 10.787 -0.7233 1.1183 -1.0141 2330TIP3 OH263563 6.959 7.200 11.880 0.1558 0.4106 0.3040 2330TIP3 H163564 6.998 7.282 11.911 0.4354 1.0256 -1.5126 2330TIP3 H263565 6.883 7.227 11.829 -0.2505 -0.5192 0.3949 2331TIP3 OH263566 1.933 9.392 2.345 -0.3974 0.0641 0.2762 2331TIP3 H163567 1.919 9.313 2.291 -1.2044 -1.0736 2.0373 2331TIP3 H263568 1.949 9.462 2.282 -1.4064 -1.1735 -1.4411 2332TIP3 OH263569 4.522 11.252 12.224 0.3748 -0.0385 -0.8425 2332TIP3 H163570 4.602 11.200 12.223 -0.3559 -1.2122 -1.7788 2332TIP3 H263571 4.496 11.257 12.131 -0.4691 0.5996 -0.5885 2333TIP3 OH263572 1.095 11.363 11.761 -0.5667 -0.4329 -0.3293 2333TIP3 H163573 1.040 11.429 11.803 -1.0788 0.5299 -2.3899 2333TIP3 H263574 1.036 11.320 11.699 0.7319 -0.0842 -1.8468 2334TIP3 OH263575 0.316 5.389 1.183 -0.1610 -0.3754 -0.1785 2334TIP3 H163576 0.341 5.473 1.143 -0.9884 -0.6824 -1.3632 2334TIP3 H263577 0.227 5.403 1.214 0.2570 -0.3367 1.0572 2335TIP3 OH263578 4.601 0.751 3.943 0.3443 -0.5851 -0.1677 2335TIP3 H163579 4.577 0.817 3.878 0.3219 0.4186 0.8276 2335TIP3 H263580 4.563 0.670 3.910 1.2185 -0.3334 -1.9259 2336TIP3 OH263581 2.854 0.091 3.130 0.4970 -0.1462 0.2794 2336TIP3 H163582 2.790 0.131 3.188 1.4497 3.8234 -1.1279 2336TIP3 H263583 2.820 0.106 3.041 1.5343 -1.4565 -0.3836 2337TIP3 OH263584 11.875 5.112 3.237 -0.0082 0.3568 0.6675 2337TIP3 H163585 11.820 5.072 3.304 -2.8267 2.2935 -0.2920 2337TIP3 H263586 11.885 5.044 3.171 -0.3012 -0.3927 1.3749 2338TIP3 OH263587 4.750 11.658 3.391 0.3192 0.4643 0.2352 2338TIP3 H163588 4.835 11.635 3.428 -0.6920 -1.6279 1.4131 2338TIP3 H263589 4.736 11.594 3.321 -0.4985 0.4933 0.3652 2339TIP3 OH263590 8.707 8.520 1.023 -0.1233 0.0799 -0.0450 2339TIP3 H163591 8.752 8.462 1.085 0.5940 -0.0695 -0.6969 2339TIP3 H263592 8.614 8.514 1.048 0.2758 1.0571 1.8546 2340TIP3 OH263593 6.535 11.320 0.919 -0.2677 0.2383 -0.0489 2340TIP3 H163594 6.449 11.280 0.912 -0.4805 0.8767 -1.6080 2340TIP3 H263595 6.589 11.273 0.856 0.5550 -0.1739 0.9310 2341TIP3 OH263596 8.186 10.127 4.382 -0.0984 0.9705 0.1996 2341TIP3 H163597 8.272 10.164 4.401 0.4296 0.1465 -0.4850 2341TIP3 H263598 8.132 10.150 4.457 0.8995 0.9572 0.9302 2342TIP3 OH263599 1.353 11.342 1.310 0.3685 -0.0703 0.2153 2342TIP3 H163600 1.368 11.436 1.309 -0.4572 0.0692 -0.5609 2342TIP3 H263601 1.359 11.316 1.217 -0.8886 -0.5318 0.2534 2343TIP3 OH263602 5.342 9.401 0.177 -0.9925 0.1782 -0.2752 2343TIP3 H163603 5.365 9.431 0.089 -1.3872 1.2820 -0.0249 2343TIP3 H263604 5.384 9.316 0.185 0.0531 0.5935 -1.0922 2344TIP3 OH263605 2.098 3.278 0.841 -0.3462 0.3098 -1.3420 2344TIP3 H163606 2.080 3.293 0.748 -2.1286 0.8046 -0.9722 2344TIP3 H263607 2.011 3.271 0.880 0.3453 -2.1785 -0.0430 2345TIP3 OH263608 3.121 10.797 4.150 -0.2774 -0.4044 0.1201 2345TIP3 H163609 3.100 10.809 4.057 -1.5869 -2.2804 0.1074 2345TIP3 H263610 3.036 10.802 4.194 0.3342 0.4824 1.2442 2346TIP3 OH263611 9.250 2.636 11.436 -0.4087 0.6182 -0.2177 2346TIP3 H163612 9.276 2.728 11.430 0.2631 0.3828 -1.0526 2346TIP3 H263613 9.293 2.604 11.515 -0.1601 0.8634 -0.2546 2347TIP3 OH263614 3.675 10.860 10.030 -0.1909 -0.4664 -0.1879 2347TIP3 H163615 3.727 10.939 10.045 0.9484 -1.2230 0.0487 2347TIP3 H263616 3.698 10.833 9.941 1.3687 -1.8587 0.5744 2348TIP3 OH263617 9.383 5.327 9.909 0.0858 0.1057 0.2103 2348TIP3 H163618 9.447 5.322 9.838 1.4994 0.3942 1.4201 2348TIP3 H263619 9.423 5.278 9.981 -0.5537 1.2140 1.3508 2349TIP3 OH263620 7.640 4.606 1.795 -0.5105 0.0517 0.1128 2349TIP3 H163621 7.649 4.515 1.824 -1.0803 0.1454 0.6085 2349TIP3 H263622 7.677 4.657 1.867 -3.4092 0.3747 1.5395 2350TIP3 OH263623 1.459 11.002 2.701 -0.0325 -0.2923 -1.0563 2350TIP3 H163624 1.367 10.978 2.698 -0.4408 0.7478 1.3042 2350TIP3 H263625 1.459 11.098 2.694 0.9276 -0.3080 -1.4824 2351TIP3 OH263626 4.916 4.879 4.125 0.0406 -0.6404 0.0442 2351TIP3 H163627 4.859 4.825 4.070 -1.9681 0.3296 1.0669 2351TIP3 H263628 4.880 4.870 4.214 -0.1649 2.0433 0.3184 2352TIP3 OH263629 2.329 6.857 8.460 -0.2986 -0.0929 -0.4946 2352TIP3 H163630 2.348 6.949 8.480 0.8632 -0.2815 -0.6479 2352TIP3 H263631 2.293 6.858 8.372 0.3498 0.1628 -0.7636 2353TIP3 OH263632 4.291 7.014 1.775 0.2403 0.0970 -0.4386 2353TIP3 H163633 4.223 6.948 1.760 0.8916 -0.0258 -3.6892 2353TIP3 H263634 4.356 6.969 1.829 -0.3188 -1.2188 -0.8126 2354TIP3 OH263635 4.475 9.791 0.219 0.0378 0.3939 -0.0230 2354TIP3 H163636 4.466 9.845 0.298 2.3634 2.3447 -0.9672 2354TIP3 H263637 4.499 9.704 0.252 -1.7008 0.4216 1.4618 2355TIP3 OH263638 1.251 1.415 12.710 -0.1652 -0.0849 -0.2710 2355TIP3 H163639 1.302 1.340 12.680 -1.6671 -1.1480 -0.2443 2355TIP3 H263640 1.175 1.377 12.753 1.1843 1.3139 3.8538 2356TIP3 OH263641 3.662 7.202 12.108 0.0326 -0.8889 0.7658 2356TIP3 H163642 3.682 7.193 12.201 0.8953 0.2430 0.7038 2356TIP3 H263643 3.567 7.189 12.103 -0.2064 0.2275 1.9683 2357TIP3 OH263644 7.692 8.991 12.642 0.6223 0.4913 -0.5054 2357TIP3 H163645 7.714 8.908 12.684 -0.8705 -0.0830 -0.8188 2357TIP3 H263646 7.598 9.002 12.656 0.7343 2.0137 -0.6934 2358TIP3 OH263647 4.874 4.508 8.144 0.1475 -0.0429 0.0803 2358TIP3 H163648 4.919 4.427 8.167 -1.7301 -0.1373 4.7725 2358TIP3 H263649 4.790 4.479 8.107 0.2211 -0.2228 0.0554 2359TIP3 OH263650 3.002 3.332 3.230 -0.4115 -0.6166 -0.3086 2359TIP3 H163651 3.037 3.312 3.317 -0.9298 -1.5036 -0.2931 2359TIP3 H263652 2.914 3.295 3.230 -1.0066 0.7436 -0.6834 2360TIP3 OH263653 0.478 8.681 7.889 -0.0489 0.3313 0.3214 2360TIP3 H163654 0.420 8.753 7.864 -1.4291 -0.6334 0.5918 2360TIP3 H263655 0.496 8.635 7.807 1.4754 1.3971 0.0223 2361TIP3 OH263656 1.790 8.449 8.059 -0.3603 0.1330 0.0878 2361TIP3 H163657 1.844 8.514 8.014 1.2194 -0.5722 0.9111 2361TIP3 H263658 1.810 8.460 8.152 -1.4401 -0.3380 0.3971 2362TIP3 OH263659 6.830 3.694 10.705 -0.3788 0.6369 0.7460 2362TIP3 H163660 6.780 3.643 10.641 -0.2826 2.7539 -1.1106 2362TIP3 H263661 6.865 3.628 10.764 -0.6925 -1.4312 -1.2169 2363TIP3 OH263662 1.413 5.110 2.566 0.1376 0.2630 0.2742 2363TIP3 H163663 1.341 5.062 2.607 0.3872 1.0906 1.7357 2363TIP3 H263664 1.371 5.166 2.501 -0.4518 0.1730 0.5757 2364TIP3 OH263665 3.936 1.061 12.750 -0.1400 0.0674 0.6060 2364TIP3 H163666 3.951 1.149 12.714 -0.8126 0.1541 0.5365 2364TIP3 H263667 3.939 1.073 12.845 0.7176 -0.0047 0.5988 2365TIP3 OH263668 6.561 7.104 3.921 -0.3495 0.5684 0.3201 2365TIP3 H163669 6.645 7.070 3.890 -0.3066 -0.7555 1.7127 2365TIP3 H263670 6.573 7.198 3.927 1.2688 0.3516 1.0484 2366TIP3 OH263671 0.436 2.755 2.730 -0.0781 0.3142 -0.0679 2366TIP3 H163672 0.435 2.757 2.634 -0.8625 0.9140 -0.0615 2366TIP3 H263673 0.523 2.787 2.754 1.2370 -2.5112 -0.5800 2367TIP3 OH263674 2.618 7.598 11.420 0.3055 0.5179 0.0718 2367TIP3 H163675 2.650 7.584 11.331 -1.2329 -0.5164 -0.3526 2367TIP3 H263676 2.577 7.515 11.444 0.7059 0.7768 1.7649 2368TIP3 OH263677 7.722 10.159 2.523 -0.5060 -0.3011 -0.1664 2368TIP3 H163678 7.701 10.174 2.431 1.2036 1.0273 -0.3898 2368TIP3 H263679 7.780 10.083 2.523 1.7311 1.3148 -0.5553 2369TIP3 OH263680 10.448 7.250 11.892 -0.0689 -0.1416 0.5794 2369TIP3 H163681 10.530 7.223 11.851 -0.4667 -0.0730 -0.3010 2369TIP3 H263682 10.383 7.190 11.856 -0.7400 1.0733 -0.3479 2370TIP3 OH263683 1.848 7.451 2.468 0.3941 0.4892 0.0040 2370TIP3 H163684 1.767 7.489 2.433 1.3271 1.6438 -1.0102 2370TIP3 H263685 1.908 7.450 2.393 1.2943 -0.4465 0.7077 2371TIP3 OH263686 10.934 6.713 9.904 -0.0362 -0.3489 0.6378 2371TIP3 H163687 10.977 6.692 9.986 -0.9748 -1.8275 0.7935 2371TIP3 H263688 10.999 6.762 9.854 0.2291 1.4488 2.6037 2372TIP3 OH263689 5.972 7.254 11.486 0.1860 0.1528 -0.0300 2372TIP3 H163690 6.037 7.185 11.502 0.0039 0.4490 2.2153 2372TIP3 H263691 5.907 7.212 11.430 1.2928 -0.7423 -0.7041 2373TIP3 OH263692 4.706 1.363 2.151 0.1142 0.5171 0.1904 2373TIP3 H163693 4.707 1.361 2.246 -0.9110 2.5634 0.3096 2373TIP3 H263694 4.692 1.455 2.129 -0.9193 -0.0673 -1.9046 2374TIP3 OH263695 9.285 0.851 9.703 0.3720 1.0915 -0.1843 2374TIP3 H163696 9.293 0.944 9.724 0.8820 0.6382 1.9030 2374TIP3 H263697 9.375 0.820 9.695 0.2228 0.6642 -0.2477 2375TIP3 OH263698 1.070 2.701 1.393 -0.0354 1.1520 -0.1808 2375TIP3 H163699 1.000 2.740 1.445 -1.3640 -1.3877 0.1455 2375TIP3 H263700 1.151 2.738 1.428 -1.1311 2.9448 0.5504 2376TIP3 OH263701 7.195 0.274 12.264 -0.1904 -0.2393 -0.5747 2376TIP3 H163702 7.137 0.350 12.255 0.8666 0.6316 -0.3563 2376TIP3 H263703 7.173 0.236 12.349 -1.9337 -1.2570 -1.4452 2377TIP3 OH263704 8.946 10.510 12.721 -0.3830 -0.0014 -0.0993 2377TIP3 H163705 9.003 10.522 12.646 0.6367 -0.2846 0.6131 2377TIP3 H263706 8.925 10.598 12.751 -0.8792 0.1142 -0.7669 2378TIP3 OH263707 4.571 4.057 9.368 0.3000 0.1611 0.5239 2378TIP3 H163708 4.517 4.059 9.447 -0.6613 -0.3524 -0.0985 2378TIP3 H263709 4.618 3.973 9.374 0.0515 0.0144 0.4447 2379TIP3 OH263710 6.588 11.482 9.742 0.7921 0.5775 0.6594 2379TIP3 H163711 6.518 11.433 9.785 0.4194 1.0422 0.5898 2379TIP3 H263712 6.543 11.545 9.686 1.2687 0.7029 0.4043 2380TIP3 OH263713 7.261 2.493 12.904 -0.8225 0.2826 -0.1975 2380TIP3 H163714 7.235 2.401 12.913 0.7442 -0.1626 0.0809 2380TIP3 H263715 7.317 2.510 12.979 -1.6389 1.6971 0.1295 2381TIP3 OH263716 11.513 0.443 0.838 0.2434 0.0541 -0.5335 2381TIP3 H163717 11.597 0.432 0.883 0.0411 -0.1752 -0.2056 2381TIP3 H263718 11.536 0.471 0.750 0.6660 -0.0165 -0.4469 2382TIP3 OH263719 0.641 2.559 12.141 -0.3439 -0.5678 0.0857 2382TIP3 H163720 0.647 2.466 12.163 -1.0594 -0.4953 0.6053 2382TIP3 H263721 0.660 2.604 12.223 -0.7098 -0.2642 0.0025 2383TIP3 OH263722 3.599 0.847 12.593 0.1002 0.4332 -0.0199 2383TIP3 H163723 3.569 0.901 12.520 0.2513 -0.2341 -0.5939 2383TIP3 H263724 3.691 0.829 12.574 0.1048 0.1385 0.2570 2384TIP3 OH263725 1.369 10.897 3.558 -0.4311 -0.3992 -0.1362 2384TIP3 H163726 1.334 10.833 3.620 1.4381 -0.8207 0.5555 2384TIP3 H263727 1.390 10.974 3.611 0.0294 -0.3041 -0.4452 2385TIP3 OH263728 9.012 5.125 0.604 0.2325 -1.0335 0.7741 2385TIP3 H163729 9.103 5.140 0.579 1.0450 -2.8338 2.3395 2385TIP3 H263730 8.969 5.095 0.524 0.8471 0.3307 -0.0993 2386TIP3 OH263731 4.600 8.045 10.525 0.1096 0.1800 -0.0596 2386TIP3 H163732 4.668 8.007 10.580 -0.1502 -0.4101 -0.1348 2386TIP3 H263733 4.647 8.083 10.451 0.5163 1.5163 0.8402 2387TIP3 OH263734 5.402 5.508 3.033 -0.1975 0.2594 0.1825 2387TIP3 H163735 5.426 5.459 3.111 1.0446 -1.1209 -1.0107 2387TIP3 H263736 5.477 5.564 3.014 -1.1065 1.7518 0.8145 2388TIP3 OH263737 7.536 7.658 11.118 -0.3388 -0.8811 -0.3977 2388TIP3 H163738 7.452 7.640 11.075 -0.8260 -1.2255 0.6453 2388TIP3 H263739 7.601 7.618 11.061 -0.7462 0.4319 -1.8575 2389TIP3 OH263740 1.511 11.589 2.868 0.2879 -0.2802 -0.0178 2389TIP3 H163741 1.599 11.596 2.904 0.0359 0.4065 0.4914 2389TIP3 H263742 1.457 11.557 2.941 0.4568 -2.7463 -0.8847 2390TIP3 OH263743 6.238 10.086 2.099 -0.2205 -0.0383 -0.1419 2390TIP3 H163744 6.320 10.082 2.049 -1.0288 -1.7858 -1.4369 2390TIP3 H263745 6.214 10.178 2.098 0.9373 0.2796 -1.0850 2391TIP3 OH263746 2.207 9.259 5.130 0.2190 -0.8488 0.7822 2391TIP3 H163747 2.119 9.295 5.128 0.6091 0.1118 -0.4109 2391TIP3 H263748 2.203 9.182 5.073 0.3152 -0.4013 0.1693 2392TIP3 OH263749 9.997 5.082 2.168 -0.3704 -0.6653 0.6034 2392TIP3 H163750 9.926 5.145 2.157 0.1842 0.1169 1.3417 2392TIP3 H263751 9.988 5.021 2.095 -0.4955 0.6846 -0.5287 2393TIP3 OH263752 6.065 3.912 9.970 0.1347 -0.2086 0.0687 2393TIP3 H163753 6.133 3.929 10.035 0.2467 -1.6982 0.3844 2393TIP3 H263754 5.984 3.906 10.020 0.2342 -1.4544 0.1315 2394TIP3 OH263755 3.730 5.496 10.770 -0.1574 -0.2011 0.4420 2394TIP3 H163756 3.757 5.529 10.684 -0.1100 -1.3382 -0.0018 2394TIP3 H263757 3.635 5.485 10.762 -0.1306 -0.4580 0.4819 2395TIP3 OH263758 11.195 7.885 11.951 -0.0797 0.2983 0.1295 2395TIP3 H163759 11.224 7.794 11.951 -0.1195 0.2859 0.2616 2395TIP3 H263760 11.196 7.911 12.044 2.0738 1.1031 -0.0504 2396TIP3 OH263761 8.804 1.012 3.129 0.1410 -0.7109 -0.1234 2396TIP3 H163762 8.847 0.978 3.207 -1.4473 -2.2836 0.1447 2396TIP3 H263763 8.795 1.106 3.144 0.9780 -0.8014 1.0060 2397TIP3 OH263764 11.191 9.412 3.772 -0.0316 0.2502 -0.2445 2397TIP3 H163765 11.171 9.318 3.773 0.5724 0.1210 0.1670 2397TIP3 H263766 11.227 9.428 3.685 1.6959 -0.3051 0.3434 2398TIP3 OH263767 0.117 9.286 11.762 0.1225 -0.1263 -0.4427 2398TIP3 H163768 0.066 9.258 11.837 -2.4767 0.5382 -1.8491 2398TIP3 H263769 0.177 9.213 11.745 -0.6497 -1.1418 1.0148 2399TIP3 OH263770 0.758 1.327 2.933 0.1431 0.5228 -0.2354 2399TIP3 H163771 0.694 1.268 2.974 0.8321 0.6879 1.1388 2399TIP3 H263772 0.754 1.306 2.840 -2.7060 1.3010 -0.3756 2400TIP3 OH263773 3.792 1.615 1.724 0.3120 -0.2084 -0.2309 2400TIP3 H163774 3.757 1.636 1.638 0.9418 -0.1688 -0.4844 2400TIP3 H263775 3.883 1.644 1.721 0.4223 -0.4688 0.3479 2401TIP3 OH263776 11.624 5.600 1.016 0.1118 0.2963 -0.8017 2401TIP3 H163777 11.637 5.671 0.954 -0.5727 0.6977 -0.5029 2401TIP3 H263778 11.598 5.643 1.097 1.8700 -0.1675 0.0439 2402TIP3 OH263779 6.886 3.896 3.066 -0.4054 -0.0924 -0.2555 2402TIP3 H163780 6.911 3.847 2.988 1.1322 -0.6457 0.5477 2402TIP3 H263781 6.923 3.984 3.052 0.5022 -0.4028 0.1603 2403TIP3 OH263782 0.898 9.465 11.325 -0.4638 -0.2744 -0.0122 2403TIP3 H163783 0.917 9.458 11.418 -1.4566 -1.2396 0.1311 2403TIP3 H263784 0.982 9.447 11.282 -0.4650 -2.0533 0.6525 2404TIP3 OH263785 7.458 2.847 2.219 0.3641 0.0220 -0.2010 2404TIP3 H163786 7.378 2.796 2.229 -0.3533 1.2288 0.4411 2404TIP3 H263787 7.485 2.832 2.128 -0.9373 0.0958 -0.6126 2405TIP3 OH263788 8.818 8.945 3.806 -0.0649 0.8264 0.2338 2405TIP3 H163789 8.815 8.973 3.897 -1.6489 0.5406 0.3103 2405TIP3 H263790 8.730 8.911 3.789 0.6677 -0.6389 -0.9233 2406TIP3 OH263791 1.203 8.439 9.734 0.1111 0.2588 -0.0126 2406TIP3 H163792 1.286 8.392 9.736 0.4410 0.8343 2.3464 2406TIP3 H263793 1.171 8.427 9.644 2.8860 0.3179 -1.1100 2407TIP3 OH263794 9.081 0.582 2.797 0.0286 -0.1332 0.2492 2407TIP3 H163795 9.159 0.591 2.742 0.5760 -1.4581 0.7510 2407TIP3 H263796 9.104 0.513 2.860 -1.8184 -1.1185 -0.0831 2408TIP3 OH263797 5.946 9.973 0.321 0.1797 0.1686 -0.9620 2408TIP3 H163798 5.865 10.008 0.358 0.1102 0.5083 -1.4337 2408TIP3 H263799 6.002 9.957 0.397 -0.3504 -0.1370 -0.6271 2409TIP3 OH263800 0.693 0.310 10.392 0.4115 -0.5663 0.1616 2409TIP3 H163801 0.664 0.391 10.351 1.5175 -0.8685 -1.2894 2409TIP3 H263802 0.788 0.317 10.395 0.6329 -2.2536 -1.0477 2410TIP3 OH263803 11.570 5.297 0.902 0.0884 0.2209 0.5864 2410TIP3 H163804 11.484 5.272 0.935 -0.0673 1.1285 0.9012 2410TIP3 H263805 11.616 5.331 0.979 0.5904 0.0980 0.3431 2411TIP3 OH263806 4.448 1.323 9.752 -0.1834 -0.4710 -0.2057 2411TIP3 H163807 4.516 1.273 9.797 -0.4295 0.0708 0.8066 2411TIP3 H263808 4.447 1.289 9.663 2.8185 0.8738 -0.8741 2412TIP3 OH263809 3.260 1.757 0.289 -0.6751 0.2301 -0.7240 2412TIP3 H163810 3.353 1.779 0.299 -0.4660 0.0245 -2.1107 2412TIP3 H263811 3.256 1.662 0.300 -1.2427 0.5225 2.7750 2413TIP3 OH263812 1.311 4.954 1.697 -0.4531 0.6810 0.1120 2413TIP3 H163813 1.341 4.905 1.620 -1.0707 -0.2117 0.4229 2413TIP3 H263814 1.298 5.043 1.665 0.7645 0.6831 -0.4530 2414TIP3 OH263815 4.126 5.677 1.832 0.3455 0.3334 0.3283 2414TIP3 H163816 4.157 5.616 1.899 -0.0915 1.2908 1.4332 2414TIP3 H263817 4.185 5.663 1.758 0.6673 -0.9417 0.8029 2415TIP3 OH263818 11.148 2.604 8.605 0.0745 -0.0300 -0.3624 2415TIP3 H163819 11.115 2.673 8.662 -0.7876 -0.6505 -0.0946 2415TIP3 H263820 11.070 2.565 8.567 0.6440 0.7331 -2.4406 2416TIP3 OH263821 4.775 11.859 1.626 -0.2797 0.0294 -0.0554 2416TIP3 H163822 4.802 11.781 1.577 -0.3455 0.5625 -0.9728 2416TIP3 H263823 4.695 11.832 1.670 -0.4661 -0.3426 -0.5986 2417TIP3 OH263824 2.331 4.400 4.214 -0.3756 -0.1017 -0.1040 2417TIP3 H163825 2.294 4.402 4.302 1.1526 -0.1344 0.5798 2417TIP3 H263826 2.413 4.450 4.222 -0.0156 -0.4607 -1.4033 2418TIP3 OH263827 11.483 4.137 3.156 0.0676 0.8791 -0.5110 2418TIP3 H163828 11.569 4.095 3.162 -0.1662 0.5461 0.8431 2418TIP3 H263829 11.489 4.214 3.212 -0.0607 1.7072 -1.6029 2419TIP3 OH263830 8.306 9.702 11.450 -0.2295 -0.3025 0.3807 2419TIP3 H163831 8.374 9.746 11.399 1.8892 -1.2720 2.2288 2419TIP3 H263832 8.301 9.615 11.411 -1.6928 0.2758 -0.8253 2420TIP3 OH263833 8.247 2.765 2.417 -0.1280 0.4732 0.1447 2420TIP3 H163834 8.286 2.796 2.335 -0.4162 2.5460 0.7394 2420TIP3 H263835 8.172 2.712 2.389 -0.0419 0.8951 -0.9460 2421TIP3 OH263836 6.597 6.439 9.520 0.3758 -0.0070 0.0143 2421TIP3 H163837 6.639 6.403 9.442 -0.0287 0.9794 -0.6763 2421TIP3 H263838 6.652 6.409 9.592 0.6816 -1.0469 -0.6258 2422TIP3 OH263839 0.046 3.266 0.531 0.2336 -0.7746 0.0171 2422TIP3 H163840 -0.042 3.235 0.552 0.0528 0.3709 1.0652 2422TIP3 H263841 0.102 3.226 0.598 0.3893 -0.8438 -0.1531 2423TIP3 OH263842 0.811 4.265 1.937 -0.0183 0.8909 0.1321 2423TIP3 H163843 0.826 4.307 2.022 -0.0742 1.1174 0.0313 2423TIP3 H263844 0.800 4.338 1.876 -0.6478 0.7296 0.0441 2424TIP3 OH263845 2.995 7.891 0.214 -0.3797 0.3707 0.1046 2424TIP3 H163846 2.980 7.815 0.158 -1.7038 1.7718 -1.5736 2424TIP3 H263847 3.086 7.884 0.241 -1.0882 -3.1552 2.2093 2425TIP3 OH263848 3.139 4.299 9.409 -0.5204 -0.8260 -0.2518 2425TIP3 H163849 3.110 4.297 9.318 0.9978 -0.9115 -0.7543 2425TIP3 H263850 3.231 4.324 9.405 -0.8498 0.9021 1.3736 2426TIP3 OH263851 2.151 0.996 12.067 0.1224 -0.6504 0.3913 2426TIP3 H163852 2.168 1.033 11.981 0.6336 0.4687 0.9473 2426TIP3 H263853 2.075 0.938 12.055 -0.1998 -0.0206 -0.6628 2427TIP3 OH263854 4.305 2.662 12.866 0.0988 -1.0955 -0.6697 2427TIP3 H163855 4.276 2.712 12.790 0.4867 -0.3979 -0.3736 2427TIP3 H263856 4.226 2.650 12.919 0.2474 0.4616 -0.0510 2428TIP3 OH263857 0.767 9.902 1.685 0.3886 0.0242 0.2028 2428TIP3 H163858 0.788 9.862 1.601 -0.5452 -1.1168 0.4847 2428TIP3 H263859 0.735 9.989 1.662 3.1383 0.9889 -0.3619 2429TIP3 OH263860 4.935 4.617 3.773 -0.6363 -0.0997 0.8358 2429TIP3 H163861 4.908 4.700 3.734 0.4449 -0.2851 -0.3802 2429TIP3 H263862 4.879 4.608 3.850 -1.7269 1.0814 0.2334 2430TIP3 OH263863 8.295 6.709 11.524 0.0959 -0.4694 0.2177 2430TIP3 H163864 8.338 6.631 11.489 0.5419 0.4988 -1.5195 2430TIP3 H263865 8.361 6.778 11.514 -1.5084 0.8890 -1.8010 2431TIP3 OH263866 9.725 2.303 1.235 0.7095 0.5614 -0.1935 2431TIP3 H163867 9.653 2.356 1.271 1.8172 0.7907 1.8578 2431TIP3 H263868 9.715 2.218 1.277 2.2051 0.9133 0.9494 2432TIP3 OH263869 8.337 5.382 0.232 0.7651 0.1303 0.4652 2432TIP3 H163870 8.280 5.454 0.206 0.8384 -0.1835 -0.6047 2432TIP3 H263871 8.393 5.420 0.300 0.8227 1.0933 -0.0986 2433TIP3 OH263872 2.349 3.573 2.889 -0.0641 0.2281 0.1934 2433TIP3 H163873 2.380 3.557 2.978 -0.2059 -0.5711 0.1108 2433TIP3 H263874 2.286 3.502 2.873 1.4294 -0.8488 -1.2468 2434TIP3 OH263875 2.797 4.637 3.958 0.2185 0.2228 -0.0402 2434TIP3 H163876 2.724 4.665 4.014 -0.0347 -1.0378 0.2731 2434TIP3 H263877 2.822 4.551 3.992 2.5181 1.0312 0.4970 2435TIP3 OH263878 5.992 6.812 9.153 -0.5441 -0.3996 0.1892 2435TIP3 H163879 6.060 6.865 9.111 1.0755 -1.6418 1.1328 2435TIP3 H263880 6.029 6.724 9.158 -1.1215 -0.5769 3.0397 2436TIP3 OH263881 6.370 11.116 3.323 -0.1372 0.0541 -0.1761 2436TIP3 H163882 6.348 11.205 3.296 0.9534 0.3271 -0.2057 2436TIP3 H263883 6.461 11.121 3.353 0.1034 -1.1458 -0.6263 2437TIP3 OH263884 2.965 9.168 11.512 0.0951 -0.0777 0.2802 2437TIP3 H163885 2.918 9.192 11.432 -1.5081 -1.3748 0.7769 2437TIP3 H263886 3.055 9.199 11.498 -0.3753 0.5214 -1.6283 2438TIP3 OH263887 1.213 10.135 8.987 -0.4533 -0.0654 0.1876 2438TIP3 H163888 1.160 10.168 9.060 -0.0042 -0.0140 0.4980 2438TIP3 H263889 1.212 10.040 8.999 0.4437 -0.0122 0.8672 2439TIP3 OH263890 10.364 2.008 9.651 0.5614 -0.0293 -0.5204 2439TIP3 H163891 10.414 2.055 9.717 -0.0076 -0.3820 0.1839 2439TIP3 H263892 10.427 1.986 9.583 1.1721 0.2863 -0.0590 2440TIP3 OH263893 7.539 0.619 10.404 0.1773 0.1419 0.5412 2440TIP3 H163894 7.514 0.698 10.452 -0.6631 0.6052 -0.6191 2440TIP3 H263895 7.488 0.623 10.323 2.1915 -0.1849 -0.8031 2441TIP3 OH263896 1.817 0.272 9.757 0.1643 0.2443 -0.0637 2441TIP3 H163897 1.759 0.320 9.698 0.5092 1.7320 0.7408 2441TIP3 H263898 1.758 0.231 9.820 -0.1496 -0.5363 -0.8601 2442TIP3 OH263899 11.505 8.081 3.123 0.4752 -0.2752 -0.8309 2442TIP3 H163900 11.579 8.082 3.184 0.7607 -1.4123 -1.1230 2442TIP3 H263901 11.473 7.990 3.126 -2.0996 0.5782 0.6847 2443TIP3 OH263902 3.537 6.012 1.598 -0.5148 0.3395 0.0643 2443TIP3 H163903 3.581 6.058 1.669 2.1130 0.0146 -1.2393 2443TIP3 H263904 3.498 5.935 1.639 0.4241 0.4803 1.2678 2444TIP3 OH263905 0.263 8.292 10.002 0.3358 -0.0517 -0.1760 2444TIP3 H163906 0.250 8.216 10.059 0.6019 0.6120 0.7880 2444TIP3 H263907 0.177 8.335 10.000 0.6016 0.5260 0.6137 2445TIP3 OH263908 3.491 8.831 10.593 -0.4234 -0.0252 -0.3248 2445TIP3 H163909 3.507 8.886 10.516 -0.1389 -1.0220 -1.0002 2445TIP3 H263910 3.487 8.742 10.558 -0.9385 -0.4363 0.7355 2446TIP3 OH263911 9.884 8.508 0.253 0.0071 -0.6296 0.1088 2446TIP3 H163912 9.829 8.510 0.331 1.2266 0.9859 1.0050 2446TIP3 H263913 9.935 8.428 0.261 -0.1721 -0.6814 0.7702 2447TIP3 OH263914 11.869 7.407 12.000 0.2232 -0.4701 -0.4150 2447TIP3 H163915 11.817 7.483 11.973 0.1659 -1.2262 -2.6912 2447TIP3 H263916 11.806 7.335 12.005 0.9211 -1.4548 -3.4469 2448TIP3 OH263917 8.007 2.978 3.938 0.0674 0.2605 0.0917 2448TIP3 H163918 7.967 3.002 4.021 -1.2893 0.0685 -0.4670 2448TIP3 H263919 7.989 3.052 3.880 -0.5188 -0.3121 -0.4867 2449TIP3 OH263920 8.216 5.721 5.015 0.0344 -0.5547 -0.2496 2449TIP3 H163921 8.200 5.801 5.066 -0.7944 -1.1194 0.3881 2449TIP3 H263922 8.273 5.750 4.944 0.5454 0.4170 0.5271 2450TIP3 OH263923 0.039 11.275 10.477 0.4956 -0.0274 -0.2396 2450TIP3 H163924 0.092 11.321 10.542 1.6371 0.9690 -1.7910 2450TIP3 H263925 0.102 11.238 10.415 -0.5435 -0.8442 -0.8615 2451TIP3 OH263926 4.073 4.891 0.105 0.6797 0.4320 0.0445 2451TIP3 H163927 4.072 4.970 0.052 0.9256 0.7175 0.4616 2451TIP3 H263928 3.981 4.865 0.111 0.2809 1.9894 1.8223 2452TIP3 OH263929 2.418 7.534 1.741 0.9142 0.5341 -0.4989 2452TIP3 H163930 2.366 7.481 1.801 -1.1728 1.6742 -1.2113 2452TIP3 H263931 2.409 7.491 1.656 0.6439 1.0626 -0.7401 2453TIP3 OH263932 8.221 0.602 11.623 -0.4337 -0.4223 -0.0750 2453TIP3 H163933 8.307 0.622 11.585 0.2058 -0.9591 1.0372 2453TIP3 H263934 8.178 0.547 11.558 0.2188 -0.4708 -0.4763 2454TIP3 OH263935 1.422 2.641 10.582 0.2771 -0.2322 -0.9388 2454TIP3 H163936 1.458 2.722 10.546 -1.0379 0.1997 -1.3123 2454TIP3 H263937 1.480 2.573 10.549 0.0841 0.3297 -2.5042 2455TIP3 OH263938 1.272 4.007 2.513 -0.2028 0.1816 0.1137 2455TIP3 H163939 1.358 4.009 2.471 1.0021 -1.7873 2.1997 2455TIP3 H263940 1.273 4.080 2.574 0.4603 -0.4539 0.8837 2456TIP3 OH263941 5.311 11.291 10.998 -0.4363 0.4082 -0.8086 2456TIP3 H163942 5.337 11.371 11.043 2.3808 -0.5391 -0.5966 2456TIP3 H263943 5.229 11.266 11.041 -0.0594 1.7998 0.8601 2457TIP3 OH263944 9.273 6.930 2.714 0.0949 -0.4960 0.4898 2457TIP3 H163945 9.261 6.939 2.620 0.7237 -0.7923 0.3732 2457TIP3 H263946 9.201 6.979 2.753 1.2916 1.9014 -0.1070 2458TIP3 OH263947 9.229 5.557 1.433 0.4726 -0.4170 -0.1682 2458TIP3 H163948 9.148 5.597 1.463 1.1529 0.1671 0.9721 2458TIP3 H263949 9.286 5.559 1.509 2.4076 1.4065 -1.5234 2459TIP3 OH263950 7.049 10.548 11.056 -0.2195 -0.1911 0.0551 2459TIP3 H163951 7.046 10.534 11.151 -1.3520 2.5554 0.5168 2459TIP3 H263952 6.973 10.501 11.022 -1.4209 1.0807 0.9128 2460TIP3 OH263953 10.691 8.743 2.958 0.6844 0.3495 0.5413 2460TIP3 H163954 10.620 8.783 3.008 0.5132 0.2640 0.3627 2460TIP3 H263955 10.650 8.672 2.909 0.7810 0.6930 -0.0421 2461TIP3 OH263956 7.885 6.921 11.596 -0.4020 -0.0897 0.0246 2461TIP3 H163957 7.847 6.897 11.680 2.2428 -1.1538 1.0488 2461TIP3 H263958 7.886 7.017 11.597 -1.1768 -0.0746 0.8225 2462TIP3 OH263959 10.038 10.414 10.306 -0.3205 0.4593 0.4953 2462TIP3 H163960 9.993 10.361 10.371 0.2499 -0.5556 0.0902 2462TIP3 H263961 9.968 10.454 10.254 -0.7587 -0.0203 0.7140 2463TIP3 OH263962 4.189 9.314 11.204 -0.0255 0.5997 0.1237 2463TIP3 H163963 4.187 9.396 11.253 -0.0948 0.5067 0.2752 2463TIP3 H263964 4.202 9.341 11.113 -2.8170 0.9596 -0.2541 2464TIP3 OH263965 0.247 11.344 4.744 0.3779 0.1695 -0.1214 2464TIP3 H163966 0.258 11.430 4.703 1.4039 0.3773 0.5477 2464TIP3 H263967 0.216 11.287 4.673 -0.2910 1.0732 -0.5744 2465TIP3 OH263968 4.977 1.126 9.377 0.2034 -0.2390 -0.0544 2465TIP3 H163969 4.965 1.139 9.282 0.6881 -1.9409 -0.3777 2465TIP3 H263970 4.996 1.033 9.386 -2.2368 -0.6407 1.9567 2466TIP3 OH263971 4.759 7.181 11.256 0.0714 -0.2379 -0.6061 2466TIP3 H163972 4.854 7.183 11.267 -0.0434 -1.3631 0.7681 2466TIP3 H263973 4.740 7.090 11.234 -0.7459 -0.1422 -0.3069 2467TIP3 OH263974 11.241 10.296 8.018 0.0477 0.0614 -0.3324 2467TIP3 H163975 11.216 10.211 7.982 -1.7875 -0.0440 1.0502 2467TIP3 H263976 11.230 10.357 7.945 0.0082 -0.6661 -0.9450 2468TIP3 OH263977 10.355 10.985 3.668 -0.5386 -0.5305 0.2893 2468TIP3 H163978 10.291 10.924 3.631 -2.5372 1.6052 -0.0253 2468TIP3 H263979 10.434 10.972 3.615 -1.9689 -0.5375 -1.9585 2469TIP3 OH263980 3.026 10.491 3.231 0.3331 -0.3437 -0.1208 2469TIP3 H163981 3.069 10.572 3.202 1.1459 -0.9272 -0.5839 2469TIP3 H263982 3.002 10.446 3.150 0.8477 -1.0634 0.1219 2470TIP3 OH263983 2.802 10.613 2.404 0.4905 -0.8924 -0.0688 2470TIP3 H163984 2.885 10.569 2.386 -0.2784 -2.1233 -0.7680 2470TIP3 H263985 2.743 10.581 2.336 0.0862 1.9314 -1.1890 2471TIP3 OH263986 1.695 9.026 12.061 -0.4273 -0.4400 -0.0695 2471TIP3 H163987 1.633 8.997 12.128 -0.6677 1.4997 0.6360 2471TIP3 H263988 1.641 9.073 11.997 0.1781 0.5947 0.1477 2472TIP3 OH263989 4.249 3.874 9.513 0.0348 -0.3107 -0.7906 2472TIP3 H163990 4.328 3.906 9.556 0.1138 -1.2759 -0.1751 2472TIP3 H263991 4.273 3.868 9.421 0.7544 -0.7965 -0.5815 2473TIP3 OH263992 3.495 8.973 3.601 -0.5676 0.1315 0.4543 2473TIP3 H163993 3.559 8.986 3.531 -2.0115 0.6467 -0.8275 2473TIP3 H263994 3.422 8.928 3.559 -0.9549 -0.7361 1.9582 2474TIP3 OH263995 7.107 1.495 10.167 0.4742 -0.0206 -0.2513 2474TIP3 H163996 7.147 1.429 10.110 -3.2384 -0.8892 -2.1768 2474TIP3 H263997 7.163 1.572 10.158 2.7458 -1.6623 -1.1081 2475TIP3 OH263998 5.057 0.783 3.449 -0.0306 -0.7387 -0.0689 2475TIP3 H163999 5.124 0.812 3.511 -0.2278 -0.7669 0.1595 2475TIP3 H264000 5.056 0.850 3.382 -0.1468 -0.4604 0.2067 2476TIP3 OH264001 10.770 9.796 12.061 -0.2515 -0.2100 0.2816 2476TIP3 H164002 10.752 9.840 12.144 -1.5224 0.2650 -0.2168 2476TIP3 H264003 10.865 9.786 12.059 -0.1983 -0.2077 1.7720 2477TIP3 OH264004 5.197 9.676 4.411 1.0040 0.4169 0.6264 2477TIP3 H164005 5.293 9.685 4.411 1.2676 -1.6582 0.4496 2477TIP3 H264006 5.178 9.625 4.490 0.3576 -1.2195 -0.5103 2478TIP3 OH264007 4.519 11.345 8.645 0.5660 -0.2506 0.0621 2478TIP3 H164008 4.490 11.436 8.634 1.1463 -0.0802 -0.1161 2478TIP3 H264009 4.500 11.325 8.737 0.8113 0.1912 0.2142 2479TIP3 OH264010 2.888 7.636 12.682 0.2228 -0.0782 -0.2016 2479TIP3 H164011 2.863 7.723 12.713 -0.1813 -0.8446 1.7984 2479TIP3 H264012 2.831 7.576 12.731 -0.8019 -1.4261 -2.8444 2480TIP3 OH264013 3.342 3.779 10.510 0.0624 0.3405 0.2552 2480TIP3 H164014 3.392 3.738 10.440 -0.3644 -1.3088 0.8540 2480TIP3 H264015 3.371 3.870 10.511 1.4287 -0.0493 -0.8396 2481TIP3 OH264016 10.380 5.858 11.251 0.2752 -0.3200 -0.2828 2481TIP3 H164017 10.345 5.769 11.258 -0.7791 0.0307 -0.8560 2481TIP3 H264018 10.315 5.905 11.200 -0.0575 1.2351 1.4669 2482TIP3 OH264019 3.715 1.060 4.123 -0.0120 -0.2207 -0.5808 2482TIP3 H164020 3.673 0.980 4.154 0.9396 -0.5117 -0.0034 2482TIP3 H264021 3.769 1.033 4.050 0.3206 -0.1088 -0.3782 2483TIP3 OH264022 11.108 1.590 9.488 0.1468 -0.3674 0.5052 2483TIP3 H164023 11.076 1.513 9.536 -0.5895 -0.7819 -0.5942 2483TIP3 H264024 11.031 1.646 9.480 -0.1663 -0.9866 -1.4312 2484TIP3 OH264025 11.044 8.584 9.346 0.3469 -0.4575 0.2498 2484TIP3 H164026 11.014 8.493 9.347 1.2753 -0.7864 -0.4927 2484TIP3 H264027 11.052 8.607 9.438 -0.2190 -1.0153 0.4488 2485TIP3 OH264028 0.090 1.893 2.440 -0.5766 -0.3734 -0.5940 2485TIP3 H164029 0.182 1.918 2.429 -0.4905 -0.9091 -1.1570 2485TIP3 H264030 0.089 1.799 2.421 -1.4064 -0.1818 -1.5854 2486TIP3 OH264031 11.455 0.216 1.013 -0.1765 -0.0863 0.4614 2486TIP3 H164032 11.452 0.298 0.964 -1.1123 0.3776 1.2629 2486TIP3 H264033 11.545 0.185 1.003 0.7084 1.9688 1.6473 2487TIP3 OH264034 2.098 7.602 2.501 0.3622 0.1683 -1.0284 2487TIP3 H164035 2.146 7.672 2.458 1.4189 -0.7711 -1.4334 2487TIP3 H264036 2.014 7.598 2.455 0.4596 0.8770 -1.2790 2488TIP3 OH264037 6.207 7.724 2.023 -0.0148 0.3068 -0.3297 2488TIP3 H164038 6.238 7.751 2.110 -0.8317 0.2331 -0.0050 2488TIP3 H264039 6.202 7.806 1.974 -1.8525 0.7204 0.4528 2489TIP3 OH264040 4.153 5.878 1.198 0.2170 -0.0075 0.4374 2489TIP3 H164041 4.074 5.918 1.162 -0.7532 -1.8459 0.4295 2489TIP3 H264042 4.225 5.921 1.151 -0.7891 1.0986 -0.1558 2490TIP3 OH264043 9.115 3.192 1.276 -0.0257 -0.2940 -0.2270 2490TIP3 H164044 9.040 3.199 1.334 0.2573 0.1484 0.0877 2490TIP3 H264045 9.136 3.098 1.275 0.6192 -0.1857 1.2275 2491TIP3 OH264046 3.393 9.576 12.367 -0.7887 -0.0893 0.5928 2491TIP3 H164047 3.368 9.491 12.329 2.8533 -0.6181 -0.9648 2491TIP3 H264048 3.314 9.630 12.358 -2.4699 -2.5431 -0.5961 2492TIP3 OH264049 11.261 9.389 4.390 0.0849 0.2976 0.3015 2492TIP3 H164050 11.283 9.296 4.388 -1.4786 -0.0898 0.2143 2492TIP3 H264051 11.346 9.433 4.393 0.8743 -1.0879 -0.6784 2493TIP3 OH264052 7.390 1.790 9.113 0.2980 0.0789 0.6298 2493TIP3 H164053 7.424 1.879 9.109 0.8496 -0.1688 -1.6620 2493TIP3 H264054 7.354 1.782 9.201 1.2542 2.1730 1.2761 2494TIP3 OH264055 0.190 8.986 12.723 -0.3387 -0.3848 0.0368 2494TIP3 H164056 0.265 9.026 12.678 -1.1325 -0.3988 -1.3611 2494TIP3 H264057 0.223 8.966 12.811 1.0680 0.2867 -0.3004 2495TIP3 OH264058 0.659 4.777 0.162 -0.1563 -0.4403 -0.5280 2495TIP3 H164059 0.697 4.800 0.077 0.3491 -0.3991 -0.2947 2495TIP3 H264060 0.672 4.683 0.170 -0.6814 -0.5300 -0.7293 2496TIP3 OH264061 0.936 8.102 8.956 -0.1331 -0.0166 0.0396 2496TIP3 H164062 0.983 8.147 8.885 1.0254 0.1142 0.8500 2496TIP3 H264063 0.851 8.146 8.960 -0.3713 -0.2832 -1.5049 2497TIP3 OH264064 4.690 5.165 4.159 0.2670 -0.1239 0.2269 2497TIP3 H164065 4.631 5.240 4.167 2.6026 1.7460 1.3319 2497TIP3 H264066 4.653 5.099 4.218 -0.6608 1.0327 1.0045 2498TIP3 OH264067 6.106 5.686 7.975 0.5374 0.2652 -0.6092 2498TIP3 H164068 6.085 5.731 7.893 1.6727 0.0663 -1.0351 2498TIP3 H264069 6.099 5.593 7.953 -0.5695 0.2099 -0.0752 2499TIP3 OH264070 0.448 10.501 4.067 0.0777 -0.0509 -0.1078 2499TIP3 H164071 0.488 10.529 4.150 -0.4430 0.0783 0.1103 2499TIP3 H264072 0.425 10.409 4.082 1.0666 -0.3801 -0.5409 2500TIP3 OH264073 5.131 9.006 1.208 0.2133 -0.4042 0.1583 2500TIP3 H164074 5.072 8.969 1.142 0.1779 -1.8412 0.9657 2500TIP3 H264075 5.085 9.084 1.239 -0.0798 -0.0898 -1.0250 2501TIP3 OH264076 3.065 7.767 8.518 -0.1846 0.2433 -0.1314 2501TIP3 H164077 2.975 7.780 8.489 0.3778 -0.6277 -2.5382 2501TIP3 H264078 3.111 7.846 8.488 0.4497 -0.7623 -1.9620 2502TIP3 OH264079 9.786 0.885 12.760 0.2823 -0.4339 -0.4178 2502TIP3 H164080 9.751 0.822 12.698 -0.8833 -0.1741 -0.0392 2502TIP3 H264081 9.856 0.838 12.806 1.5958 -0.4477 -2.3059 2503TIP3 OH264082 0.206 0.124 8.637 0.0056 -1.0952 0.5895 2503TIP3 H164083 0.190 0.039 8.596 -1.1505 -1.3921 1.5692 2503TIP3 H264084 0.269 0.168 8.580 0.0734 -2.3235 -0.3148 2504TIP3 OH264085 0.488 9.136 3.067 -0.2928 0.1780 0.0439 2504TIP3 H164086 0.551 9.071 3.035 -0.6705 -0.3321 0.3215 2504TIP3 H264087 0.506 9.215 3.015 0.7997 0.1453 0.3638 2505TIP3 OH264088 3.112 2.889 3.115 -0.3988 0.3501 0.1842 2505TIP3 H164089 3.078 2.866 3.201 -0.6187 -0.4295 -0.1060 2505TIP3 H264090 3.136 2.981 3.123 -0.8019 0.3967 0.9547 2506TIP3 OH264091 0.505 10.715 2.111 -0.7840 -0.1784 0.1290 2506TIP3 H164092 0.415 10.684 2.107 -0.7148 -0.5331 1.0000 2506TIP3 H264093 0.558 10.637 2.100 -0.5962 -0.0886 0.3759 2507TIP3 OH264094 7.912 2.748 1.559 -0.3567 0.8262 -0.0286 2507TIP3 H164095 8.006 2.751 1.574 -0.5048 2.1986 0.8258 2507TIP3 H264096 7.901 2.683 1.490 1.1764 0.3941 0.0943 2508TIP3 OH264097 4.415 1.921 11.015 -0.4696 0.0561 0.1170 2508TIP3 H164098 4.475 1.940 11.088 0.5959 -1.5152 -0.2856 2508TIP3 H264099 4.330 1.910 11.057 -0.2620 1.1370 0.8680 2509TIP3 OH264100 7.306 7.118 2.780 0.1926 0.1238 -0.9450 2509TIP3 H164101 7.236 7.173 2.745 -1.8170 -0.8799 1.2385 2509TIP3 H264102 7.343 7.169 2.851 -1.4131 -1.0601 0.8268 2510TIP3 OH264103 4.315 2.268 11.246 0.2741 0.1331 0.0811 2510TIP3 H164104 4.276 2.204 11.306 1.7484 -0.1771 0.7430 2510TIP3 H264105 4.278 2.352 11.272 0.1921 -0.1276 0.8162 2511TIP3 OH264106 9.945 4.341 3.062 -0.1411 0.2319 -0.1735 2511TIP3 H164107 9.967 4.433 3.052 1.9854 -0.4444 -2.9043 2511TIP3 H264108 10.019 4.304 3.110 1.2045 -0.7162 -2.7978 2512TIP3 OH264109 10.296 1.381 9.666 -0.3407 0.0231 -0.2134 2512TIP3 H164110 10.243 1.449 9.707 0.2051 -0.3739 1.2127 2512TIP3 H264111 10.233 1.314 9.641 -0.5550 -0.4848 1.5453 2513TIP3 OH264112 8.476 7.768 1.848 0.2349 -0.3306 0.3274 2513TIP3 H164113 8.390 7.726 1.838 -0.7823 1.1089 2.3576 2513TIP3 H264114 8.532 7.722 1.785 -1.3459 -3.1126 0.7819 2514TIP3 OH264115 1.528 9.363 12.372 0.3274 0.3288 -0.4822 2514TIP3 H164116 1.586 9.324 12.437 1.2997 0.5052 -1.2152 2514TIP3 H264117 1.546 9.457 12.378 0.0227 0.3978 -0.6267 2515TIP3 OH264118 10.002 6.680 1.136 0.0720 -0.6009 -0.0034 2515TIP3 H164119 10.005 6.657 1.229 -0.5202 -1.3452 -0.1650 2515TIP3 H264120 9.975 6.772 1.136 -0.9094 -0.8754 0.5369 2516TIP3 OH264121 11.200 9.841 1.983 0.2089 0.9011 0.6372 2516TIP3 H164122 11.164 9.847 2.071 0.0646 -0.4833 0.6881 2516TIP3 H264123 11.172 9.755 1.951 1.4732 0.7874 -0.2269 2517TIP3 OH264124 0.679 0.723 0.303 -0.4270 -0.0894 -0.1258 2517TIP3 H164125 0.696 0.808 0.345 1.3180 -1.0415 1.2427 2517TIP3 H264126 0.585 0.710 0.315 -0.8245 1.8202 -0.7623 2518TIP3 OH264127 9.183 5.747 0.542 -0.1613 -0.3019 -0.0857 2518TIP3 H164128 9.222 5.819 0.492 -0.3264 -0.1087 0.0575 2518TIP3 H264129 9.094 5.778 0.563 -0.7770 -1.1547 -1.3058 2519TIP3 OH264130 6.350 3.699 9.497 0.0777 -0.0052 0.1426 2519TIP3 H164131 6.273 3.678 9.445 -0.9318 0.0650 1.5597 2519TIP3 H264132 6.334 3.657 9.581 1.0882 0.9409 0.8303 2520TIP3 OH264133 1.169 1.491 11.874 0.1817 0.3776 0.3039 2520TIP3 H164134 1.109 1.422 11.846 0.6312 -0.2322 0.8268 2520TIP3 H264135 1.256 1.457 11.857 0.4928 -0.1017 2.5081 2521TIP3 OH264136 9.963 7.876 2.317 -0.7553 -0.0999 -0.4856 2521TIP3 H164137 10.045 7.923 2.330 -0.1603 -0.8947 -1.2315 2521TIP3 H264138 9.966 7.803 2.379 -1.7687 0.9136 0.8160 2522TIP3 OH264139 6.577 2.087 8.697 0.6389 0.0793 0.0749 2522TIP3 H164140 6.534 2.169 8.674 1.3042 0.9609 1.7935 2522TIP3 H264141 6.648 2.078 8.633 0.6051 0.8901 -0.0884 2523TIP3 OH264142 8.107 6.850 10.094 -0.0109 0.4462 0.2069 2523TIP3 H164143 8.078 6.759 10.104 -1.3709 0.7303 -0.9238 2523TIP3 H264144 8.027 6.900 10.080 0.7548 1.7786 0.3495 2524TIP3 OH264145 0.572 5.420 11.439 -0.2467 -0.2640 0.0056 2524TIP3 H164146 0.592 5.512 11.419 -2.2725 0.5518 1.3720 2524TIP3 H264147 0.637 5.395 11.504 0.1866 0.2511 -0.2150 2525TIP3 OH264148 4.804 8.570 8.836 -0.3596 -0.1302 0.2822 2525TIP3 H164149 4.805 8.508 8.909 -0.0795 -1.8656 -1.1021 2525TIP3 H264150 4.778 8.517 8.761 -0.4761 1.5481 -0.9200 2526TIP3 OH264151 9.749 9.772 8.795 -0.7344 -0.2267 0.2630 2526TIP3 H164152 9.828 9.770 8.849 -1.1102 -0.2819 0.8206 2526TIP3 H264153 9.689 9.711 8.838 -0.6122 -1.2212 -0.9062 2527TIP3 OH264154 5.042 5.065 2.627 -0.2494 -0.1538 -0.0428 2527TIP3 H164155 5.062 4.989 2.573 0.9914 0.5308 -0.6000 2527TIP3 H264156 4.998 5.126 2.567 -0.1756 0.0286 0.0876 2528TIP3 OH264157 1.449 4.709 12.559 -0.3797 0.0670 0.2801 2528TIP3 H164158 1.432 4.792 12.604 -1.0888 0.0597 0.0307 2528TIP3 H264159 1.497 4.657 12.624 0.1739 0.7069 0.3983 2529TIP3 OH264160 8.618 5.080 0.442 0.6137 0.4448 0.4198 2529TIP3 H164161 8.599 5.059 0.533 -1.4157 -3.2662 -0.6769 2529TIP3 H264162 8.534 5.110 0.406 0.5764 -1.0856 -0.8767 2530TIP3 OH264163 3.358 10.118 11.211 0.2465 0.8379 -0.4699 2530TIP3 H164164 3.362 10.209 11.240 0.1164 0.8171 -0.3863 2530TIP3 H264165 3.393 10.068 11.285 -0.8926 0.7106 0.0147 2531TIP3 OH264166 3.646 4.918 1.703 -0.2387 -0.4833 -0.0532 2531TIP3 H164167 3.678 4.916 1.793 -0.2051 0.5473 -0.0318 2531TIP3 H264168 3.551 4.919 1.711 -0.2278 0.3301 -0.0064 2532TIP3 OH264169 6.759 8.001 2.064 -0.1632 0.3932 -0.7896 2532TIP3 H164170 6.704 7.929 2.094 -1.0751 1.3658 -0.0737 2532TIP3 H264171 6.698 8.069 2.036 0.6824 0.8353 -1.6225 2533TIP3 OH264172 5.253 9.377 4.471 -0.0816 0.1247 -0.2915 2533TIP3 H164173 5.197 9.350 4.398 0.6383 -0.0869 -0.7704 2533TIP3 H264174 5.337 9.396 4.431 0.5627 -0.7855 0.5909 2534TIP3 OH264175 6.491 3.574 11.845 0.5307 -0.2154 -0.2261 2534TIP3 H164176 6.459 3.593 11.757 -1.0852 1.2088 0.5949 2534TIP3 H264177 6.498 3.660 11.887 2.5412 -0.7591 0.6466 2535TIP3 OH264178 2.413 6.047 9.885 0.5778 -0.0435 0.6119 2535TIP3 H164179 2.335 6.064 9.938 0.1046 -1.8084 0.5530 2535TIP3 H264180 2.465 6.127 9.892 -0.3484 0.4611 2.2057 2536TIP3 OH264181 2.372 1.208 8.124 0.2175 0.4147 -0.1939 2536TIP3 H164182 2.370 1.303 8.115 1.2030 0.5291 0.5604 2536TIP3 H264183 2.436 1.179 8.059 -0.2702 0.2380 -0.5992 2537TIP3 OH264184 9.307 6.117 2.743 0.2943 -0.0308 0.5525 2537TIP3 H164185 9.230 6.089 2.792 -0.0314 0.2127 0.1913 2537TIP3 H264186 9.308 6.213 2.752 0.7220 -0.0580 0.7975 2538TIP3 OH264187 2.757 5.456 3.109 -0.7133 0.2265 0.2929 2538TIP3 H164188 2.752 5.378 3.052 -2.1859 0.7724 -0.3933 2538TIP3 H264189 2.790 5.525 3.051 1.1473 0.0234 1.0488 2539TIP3 OH264190 9.318 6.788 0.305 0.3821 -0.1162 -0.0784 2539TIP3 H164191 9.310 6.870 0.354 0.1953 0.1882 -0.6157 2539TIP3 H264192 9.403 6.752 0.333 -0.5026 -0.8509 1.8190 2540TIP3 OH264193 10.905 11.362 0.998 -0.3245 0.5251 0.1493 2540TIP3 H164194 10.962 11.438 1.007 -3.0639 3.4069 -3.4985 2540TIP3 H264195 10.844 11.369 1.072 0.0359 1.3352 0.3798 2541TIP3 OH264196 0.399 6.866 12.362 -0.0605 -0.3680 0.3737 2541TIP3 H164197 0.478 6.817 12.383 1.0435 0.8320 -0.7472 2541TIP3 H264198 0.397 6.870 12.266 0.7918 3.0011 0.3522 2542TIP3 OH264199 11.479 4.389 12.236 0.1693 -0.9108 0.1675 2542TIP3 H164200 11.542 4.321 12.212 1.9692 1.0172 -0.8635 2542TIP3 H264201 11.471 4.443 12.157 0.8227 1.5607 1.6829 2543TIP3 OH264202 10.184 7.231 11.692 0.4110 -0.6238 0.4597 2543TIP3 H164203 10.259 7.257 11.639 -1.5307 -0.2981 -2.3790 2543TIP3 H264204 10.175 7.300 11.757 0.3251 1.4743 -1.6369 2544TIP3 OH264205 4.561 3.797 3.019 1.1562 0.0926 -0.2841 2544TIP3 H164206 4.481 3.747 3.035 1.1614 -0.3933 -1.6199 2544TIP3 H264207 4.622 3.733 2.982 2.1455 0.4805 0.6304 2545TIP3 OH264208 2.524 10.006 1.376 0.4310 -0.0732 0.1497 2545TIP3 H164209 2.433 10.034 1.374 1.0803 2.4690 1.6416 2545TIP3 H264210 2.570 10.069 1.320 1.5497 0.0243 1.1339 2546TIP3 OH264211 7.297 10.931 9.181 -0.2960 0.1772 0.1393 2546TIP3 H164212 7.331 10.952 9.268 2.0052 -0.9486 -0.4049 2546TIP3 H264213 7.374 10.907 9.130 -1.4252 1.9517 -2.6078 2547TIP3 OH264214 10.824 4.161 9.681 0.4662 -0.1688 0.2621 2547TIP3 H164215 10.835 4.153 9.776 -0.7839 -2.6157 0.2862 2547TIP3 H264216 10.749 4.218 9.670 0.8689 0.4585 0.7148 2548TIP3 OH264217 0.315 5.113 0.161 0.3793 -0.1084 -0.3329 2548TIP3 H164218 0.225 5.091 0.184 0.4407 -0.1061 -0.0845 2548TIP3 H264219 0.353 5.031 0.130 0.6393 -0.3844 0.6899 2549TIP3 OH264220 3.456 11.205 4.946 0.8749 -0.0571 -0.7379 2549TIP3 H164221 3.448 11.170 5.035 -3.2688 -0.2091 -0.9786 2549TIP3 H264222 3.481 11.296 4.958 -2.7764 0.9106 0.9940 2550TIP3 OH264223 6.617 9.717 2.611 -0.3150 0.0503 0.0296 2550TIP3 H164224 6.661 9.797 2.584 1.7643 -1.3014 -0.8384 2550TIP3 H264225 6.553 9.700 2.542 0.8582 -0.2285 -1.0287 2551TIP3 OH264226 11.173 4.492 0.665 -0.2543 0.0425 -0.5390 2551TIP3 H164227 11.126 4.568 0.631 1.0130 1.6255 1.0420 2551TIP3 H264228 11.243 4.477 0.601 0.8881 1.7218 0.2352 2552TIP3 OH264229 3.663 6.096 12.118 -0.5639 -0.1496 -0.1806 2552TIP3 H164230 3.574 6.091 12.151 -0.7631 -0.7576 -0.7777 2552TIP3 H264231 3.714 6.133 12.190 -1.1838 -0.4000 0.3925 2553TIP3 OH264232 5.306 8.730 10.500 -0.2449 -0.2969 0.3185 2553TIP3 H164233 5.274 8.650 10.458 0.0223 -0.6705 0.8087 2553TIP3 H264234 5.365 8.769 10.436 -0.6687 -0.2954 -0.0730 2554TIP3 OH264235 2.044 10.755 2.455 0.3682 -0.3226 -0.1897 2554TIP3 H164236 2.032 10.662 2.437 -0.3612 -0.7437 2.1217 2554TIP3 H264237 2.138 10.771 2.440 0.5119 -1.4449 -0.5267 2555TIP3 OH264238 11.476 8.008 2.217 0.2428 0.7945 0.0838 2555TIP3 H164239 11.481 7.913 2.206 0.1646 0.7078 0.7354 2555TIP3 H264240 11.484 8.043 2.128 3.0465 0.3032 0.0293 2556TIP3 OH264241 9.308 4.929 0.744 0.2214 0.1936 0.1794 2556TIP3 H164242 9.339 5.014 0.777 1.9936 -0.2721 -0.1710 2556TIP3 H264243 9.291 4.878 0.823 -0.4608 0.7190 0.3864 2557TIP3 OH264244 0.912 8.964 9.766 -0.1544 0.5622 -0.2284 2557TIP3 H164245 0.928 8.872 9.784 1.0720 1.0294 1.2567 2557TIP3 H264246 0.999 9.002 9.756 -0.4192 2.1193 2.3680 2558TIP3 OH264247 4.322 1.303 11.920 1.1955 -0.2068 0.4925 2558TIP3 H164248 4.342 1.285 12.012 1.4144 -2.3612 0.0849 2558TIP3 H264249 4.295 1.395 11.918 1.1834 -0.1200 2.6978 2559TIP3 OH264250 1.511 5.969 8.869 -0.0675 0.3674 0.4783 2559TIP3 H164251 1.480 6.048 8.913 -0.7002 0.4942 -0.1782 2559TIP3 H264252 1.505 5.989 8.775 -0.2282 -0.4567 0.3044 2560TIP3 OH264253 0.311 1.680 8.626 0.8448 0.4317 0.3078 2560TIP3 H164254 0.321 1.733 8.705 -0.5394 0.4096 0.5186 2560TIP3 H264255 0.246 1.727 8.574 0.2412 -0.5944 0.1137 2561TIP3 OH264256 0.263 4.664 4.804 -0.6336 0.1005 -0.3941 2561TIP3 H164257 0.351 4.697 4.819 -0.2023 -0.5683 -1.3347 2561TIP3 H264258 0.275 4.589 4.746 -1.8540 0.2609 -0.8950 2562TIP3 OH264259 5.465 5.088 0.522 0.4198 -0.2751 -0.5635 2562TIP3 H164260 5.524 5.117 0.592 -0.5283 -1.3039 0.7116 2562TIP3 H264261 5.524 5.059 0.452 1.4841 -1.5168 0.7653 2563TIP3 OH264262 5.450 10.758 9.787 0.0456 -0.7091 -0.0914 2563TIP3 H164263 5.387 10.824 9.816 0.2072 -0.3524 -0.5460 2563TIP3 H264264 5.497 10.800 9.715 0.9028 -0.9193 0.3392 2564TIP3 OH264265 0.151 11.906 10.288 -0.3742 0.0386 0.1920 2564TIP3 H164266 0.109 11.901 10.202 1.7423 0.6159 -0.9410 2564TIP3 H264267 0.079 11.900 10.351 -2.0303 0.1549 -1.6249 2565TIP3 OH264268 2.575 7.665 10.543 0.4338 -0.4806 0.5302 2565TIP3 H164269 2.649 7.715 10.508 -1.2502 0.5961 -1.7659 2565TIP3 H264270 2.550 7.605 10.472 -1.5291 -0.0695 0.8102 2566TIP3 OH264271 5.404 9.922 8.217 -0.3082 -0.1968 -0.4157 2566TIP3 H164272 5.321 9.956 8.182 0.0908 0.1885 -1.0012 2566TIP3 H264273 5.438 9.865 8.147 0.3342 0.3155 -0.5233 2567TIP3 OH264274 0.972 11.021 8.765 0.3823 0.0747 0.1870 2567TIP3 H164275 0.897 11.066 8.804 0.3891 0.5735 -0.3583 2567TIP3 H264276 1.020 10.984 8.839 -0.4466 -0.3274 0.5340 2568TIP3 OH264277 2.304 7.813 2.794 -0.3856 -0.0237 -0.0569 2568TIP3 H164278 2.267 7.732 2.830 -2.0306 0.8995 0.4552 2568TIP3 H264279 2.294 7.804 2.700 1.3362 -1.2623 -0.1545 2569TIP3 OH264280 4.681 7.130 0.580 -0.0536 0.1405 -0.2335 2569TIP3 H164281 4.656 7.052 0.531 0.6716 -0.4161 0.2498 2569TIP3 H264282 4.727 7.185 0.516 -0.1256 -0.0560 -0.4536 2570TIP3 OH264283 8.214 5.661 4.252 0.4742 0.4332 -0.0649 2570TIP3 H164284 8.154 5.620 4.190 0.5071 -0.9212 0.7541 2570TIP3 H264285 8.200 5.613 4.334 1.4517 1.2316 0.5956 2571TIP3 OH264286 7.251 9.906 12.566 -0.0138 0.3682 0.6424 2571TIP3 H164287 7.231 9.943 12.480 0.0487 -1.8837 -0.4354 2571TIP3 H264288 7.168 9.870 12.597 -0.5590 3.0317 2.6266 2572TIP3 OH264289 0.512 10.556 10.924 0.5267 -0.0271 -0.6124 2572TIP3 H164290 0.483 10.626 10.865 0.0830 0.1309 -0.2104 2572TIP3 H264291 0.532 10.600 11.006 3.1681 0.0721 -1.2279 2573TIP3 OH264292 11.617 1.420 8.756 0.6931 0.0778 0.0478 2573TIP3 H164293 11.639 1.390 8.668 -0.1316 -0.8461 0.1294 2573TIP3 H264294 11.523 1.440 8.751 0.5688 -0.2848 0.7842 2574TIP3 OH264295 9.209 7.230 1.820 -0.4270 -0.2745 0.2487 2574TIP3 H164296 9.294 7.264 1.848 -0.0769 -0.9200 -0.0174 2574TIP3 H264297 9.217 7.135 1.828 -1.8123 -0.2962 2.2158 2575TIP3 OH264298 3.479 8.887 2.199 0.2821 0.1200 -0.1692 2575TIP3 H164299 3.537 8.892 2.274 1.4157 -0.6968 -0.9648 2575TIP3 H264300 3.498 8.802 2.159 -3.6412 -1.6849 1.2692 2576TIP3 OH264301 0.999 0.531 3.248 -0.2779 -0.4786 0.2901 2576TIP3 H164302 0.928 0.533 3.184 0.1809 0.2232 -0.2102 2576TIP3 H264303 0.972 0.465 3.312 -1.2176 -0.4643 -0.0757 2577TIP3 OH264304 4.276 4.278 0.695 -0.0916 0.1256 0.6766 2577TIP3 H164305 4.191 4.290 0.652 -0.9582 -3.2685 1.1662 2577TIP3 H264306 4.254 4.257 0.785 0.9402 -3.4749 0.2513 2578TIP3 OH264307 10.657 6.337 10.739 -0.3199 -0.7244 0.3384 2578TIP3 H164308 10.682 6.418 10.783 -1.3613 -0.9612 1.3941 2578TIP3 H264309 10.723 6.273 10.766 0.4975 -0.2608 -0.4877 2579TIP3 OH264310 9.511 8.315 12.154 0.2924 0.0942 -0.4439 2579TIP3 H164311 9.417 8.317 12.173 0.4140 -0.3952 0.2511 2579TIP3 H264312 9.552 8.305 12.240 1.0375 1.5125 -0.6083 2580TIP3 OH264313 11.020 9.070 9.363 -0.8456 0.2851 -0.6311 2580TIP3 H164314 11.041 9.066 9.270 -2.9384 -0.4383 -1.1333 2580TIP3 H264315 11.004 8.979 9.388 1.3987 0.2397 0.9279 2581TIP3 OH264316 10.397 6.286 10.838 0.3693 0.3913 -0.2785 2581TIP3 H164317 10.351 6.295 10.754 -0.1171 1.3824 0.0751 2581TIP3 H264318 10.487 6.310 10.818 0.4390 -0.1640 -0.6762 2582TIP3 OH264319 6.565 6.023 1.102 -0.4043 0.3849 0.2176 2582TIP3 H164320 6.589 6.007 1.194 -2.7090 -0.5912 0.7442 2582TIP3 H264321 6.648 6.031 1.056 0.8778 -1.9484 1.9228 2583TIP3 OH264322 1.770 4.648 4.415 -0.1039 -0.3412 -0.0252 2583TIP3 H164323 1.686 4.642 4.460 0.8490 -1.3901 1.7217 2583TIP3 H264324 1.826 4.585 4.461 2.1369 1.5362 -0.0278 2584TIP3 OH264325 5.382 0.322 1.216 0.8836 -0.1255 0.1206 2584TIP3 H164326 5.380 0.268 1.296 -0.1800 -1.1081 -0.5382 2584TIP3 H264327 5.361 0.261 1.146 0.6533 0.9664 -0.7811 2585TIP3 OH264328 7.651 7.129 1.680 -0.0618 -0.4196 0.2210 2585TIP3 H164329 7.616 7.149 1.767 0.0947 -1.2768 0.4880 2585TIP3 H264330 7.573 7.122 1.624 -0.2996 -1.6493 0.6721 2586TIP3 OH264331 8.786 7.548 8.254 0.3062 -0.0687 -0.3750 2586TIP3 H164332 8.764 7.614 8.187 1.1673 -0.4540 -1.0603 2586TIP3 H264333 8.839 7.597 8.318 -0.4663 0.2866 0.0068 2587TIP3 OH264334 9.393 10.406 2.400 0.2150 -0.7793 -0.3350 2587TIP3 H164335 9.401 10.357 2.319 0.6582 0.8810 -1.3428 2587TIP3 H264336 9.460 10.474 2.394 -0.8068 0.3813 0.6638 2588TIP3 OH264337 7.241 4.829 10.249 -0.2746 -0.7582 -0.4107 2588TIP3 H164338 7.261 4.922 10.258 -1.6397 -0.5911 1.6372 2588TIP3 H264339 7.324 4.784 10.266 -0.3993 0.0246 2.9683 2589TIP3 OH264340 6.072 0.731 3.421 -0.2459 -0.4729 -0.1669 2589TIP3 H164341 5.991 0.773 3.449 -0.3250 -1.1273 0.6205 2589TIP3 H264342 6.138 0.800 3.424 -0.2940 -0.4600 1.4771 2590TIP3 OH264343 11.149 8.699 2.557 0.0410 -0.4838 0.1090 2590TIP3 H164344 11.122 8.787 2.531 0.0226 -0.5916 -0.2424 2590TIP3 H264345 11.227 8.713 2.610 1.7267 -0.4098 -2.2607 2591TIP3 OH264346 3.840 0.039 12.568 0.2307 0.4484 -0.3131 2591TIP3 H164347 3.858 0.132 12.556 0.9754 0.5362 1.2176 2591TIP3 H264348 3.748 0.029 12.547 0.8181 0.8987 -3.7181 2592TIP3 OH264349 0.417 0.595 10.363 0.1370 -0.2754 0.0869 2592TIP3 H164350 0.417 0.675 10.416 -0.0351 -0.5986 0.5830 2592TIP3 H264351 0.499 0.598 10.315 0.1998 0.1275 0.2129 2593TIP3 OH264352 9.852 3.030 2.919 0.2995 0.4812 0.3193 2593TIP3 H164353 9.876 3.121 2.937 1.6403 -0.0980 1.7149 2593TIP3 H264354 9.890 3.011 2.834 -0.0451 1.2226 -0.0140 2594TIP3 OH264355 2.298 10.693 10.796 0.1145 -0.8083 -0.0943 2594TIP3 H164356 2.216 10.646 10.807 -0.9211 1.0135 0.2865 2594TIP3 H264357 2.352 10.635 10.742 -1.0393 -2.4506 0.4556 2595TIP3 OH264358 9.939 2.762 8.188 0.0377 -0.4561 -0.0842 2595TIP3 H164359 10.024 2.804 8.173 0.9771 -1.8451 1.0080 2595TIP3 H264360 9.874 2.826 8.159 1.3233 2.1117 2.1943 2596TIP3 OH264361 7.405 4.735 2.279 0.1210 -0.4888 0.6931 2596TIP3 H164362 7.446 4.778 2.204 -0.4238 1.7581 1.6078 2596TIP3 H264363 7.443 4.779 2.355 0.7391 -2.7842 1.7898 2597TIP3 OH264364 2.789 11.127 8.988 -0.8316 -0.4368 0.1003 2597TIP3 H164365 2.822 11.053 8.937 -0.4544 -1.3026 1.5509 2597TIP3 H264366 2.765 11.089 9.072 -2.1047 0.8337 0.3462 2598TIP3 OH264367 8.778 7.252 9.341 0.3573 -0.3742 -0.2971 2598TIP3 H164368 8.861 7.257 9.388 1.4089 -2.1748 -1.8025 2598TIP3 H264369 8.784 7.321 9.274 -0.1152 0.6059 0.6466 2599TIP3 OH264370 2.359 8.227 9.991 -0.3005 -0.7470 -0.5372 2599TIP3 H164371 2.336 8.211 10.082 -0.3083 0.1841 -0.3741 2599TIP3 H264372 2.419 8.301 9.993 -0.4219 -0.6135 -1.3009 2600TIP3 OH264373 6.280 6.005 2.342 -0.0740 0.1147 0.6751 2600TIP3 H164374 6.339 5.983 2.270 -1.3551 0.3998 -0.4958 2600TIP3 H264375 6.232 6.082 2.312 -1.9119 -0.8279 1.0494 2601TIP3 OH264376 2.185 8.872 0.111 -0.0566 0.0677 0.4169 2601TIP3 H164377 2.264 8.889 0.163 -0.3552 0.3945 0.7703 2601TIP3 H264378 2.215 8.869 0.021 0.3043 0.5501 0.5209 2602TIP3 OH264379 10.552 1.915 4.613 0.1418 -0.4256 0.5382 2602TIP3 H164380 10.471 1.887 4.655 -1.2360 -0.1662 -1.7771 2602TIP3 H264381 10.576 1.841 4.556 1.5225 -0.4687 1.1206 2603TIP3 OH264382 10.690 7.921 0.678 0.1405 -0.4326 -0.3671 2603TIP3 H164383 10.747 7.915 0.755 -0.4089 1.4326 0.2200 2603TIP3 H264384 10.611 7.872 0.703 0.8945 -1.9023 -0.7000 2604TIP3 OH264385 1.597 4.167 11.498 0.5039 -0.0726 -0.1420 2604TIP3 H164386 1.662 4.173 11.427 1.7371 -0.4706 0.9168 2604TIP3 H264387 1.569 4.076 11.498 -0.8152 0.2985 -1.2129 2605TIP3 OH264388 11.271 3.478 11.193 0.5087 0.5235 -0.2780 2605TIP3 H164389 11.255 3.472 11.287 0.4276 2.6510 -0.1142 2605TIP3 H264390 11.193 3.521 11.158 0.9095 0.5375 -1.1862 2606TIP3 OH264391 8.893 8.771 12.084 0.2439 -0.4646 0.1420 2606TIP3 H164392 8.980 8.809 12.072 1.4763 -2.3942 2.3138 2606TIP3 H264393 8.899 8.683 12.048 -1.1153 -0.3471 -0.4517 2607TIP3 OH264394 5.522 5.916 3.826 -0.2384 -0.5878 0.6312 2607TIP3 H164395 5.427 5.919 3.834 -0.3594 -0.2808 -0.7570 2607TIP3 H264396 5.542 5.823 3.816 -0.5439 -0.5360 -0.5840 2608TIP3 OH264397 9.656 5.004 1.984 -0.0335 -0.3041 0.4920 2608TIP3 H164398 9.748 4.995 1.961 -0.7261 -1.7912 -2.1050 2608TIP3 H264399 9.634 4.920 2.026 -0.5763 -0.6657 -0.4860 2609TIP3 OH264400 0.599 3.326 1.112 0.1758 -0.3616 -0.2190 2609TIP3 H164401 0.566 3.382 1.183 -0.1413 -0.6356 -0.1454 2609TIP3 H264402 0.583 3.377 1.032 -1.0416 -0.7532 -0.2471 2610TIP3 OH264403 1.215 4.835 10.515 0.4192 -0.0193 0.9136 2610TIP3 H164404 1.266 4.916 10.512 -0.9666 0.8931 1.0076 2610TIP3 H264405 1.154 4.842 10.442 0.9609 -1.4886 0.2785 2611TIP3 OH264406 6.314 0.760 0.634 0.0456 -0.1725 -0.1247 2611TIP3 H164407 6.275 0.700 0.571 -0.7618 -1.0908 1.1887 2611TIP3 H264408 6.278 0.846 0.611 1.3849 -0.0962 -2.1565 2612TIP3 OH264409 5.335 7.506 2.965 -0.3879 0.4807 -0.7639 2612TIP3 H164410 5.368 7.531 3.051 -0.1264 -0.0666 -0.6998 2612TIP3 H264411 5.414 7.488 2.914 -0.5631 -0.1056 -0.8359 2613TIP3 OH264412 8.071 8.215 9.724 0.2640 -0.1812 0.2853 2613TIP3 H164413 7.987 8.256 9.744 -0.0661 0.5606 -2.1865 2613TIP3 H264414 8.080 8.145 9.788 -2.1417 -0.1712 0.7373 2614TIP3 OH264415 5.308 8.670 2.172 0.0425 -0.0321 -0.2556 2614TIP3 H164416 5.403 8.671 2.169 0.1716 0.2085 2.0814 2614TIP3 H264417 5.281 8.630 2.089 2.1073 0.8324 -1.4157 2615TIP3 OH264418 7.363 1.831 1.416 -0.4013 -0.4428 0.3446 2615TIP3 H164419 7.342 1.917 1.453 1.5644 -0.2394 1.0902 2615TIP3 H264420 7.418 1.850 1.340 1.0887 -1.0387 1.2376 2616TIP3 OH264421 3.327 5.942 10.666 0.3393 0.2297 -0.0306 2616TIP3 H164422 3.383 5.906 10.598 1.1686 0.3898 0.5552 2616TIP3 H264423 3.367 5.913 10.748 -2.0097 -2.0831 0.4399 2617TIP3 OH264424 6.962 6.821 2.350 0.7706 -0.4514 -0.5954 2617TIP3 H164425 7.047 6.818 2.306 2.2268 -0.6277 1.9950 2617TIP3 H264426 6.954 6.735 2.393 -0.3406 -0.1483 -0.1573 2618TIP3 OH264427 3.919 7.818 1.884 0.2418 0.2401 -0.3074 2618TIP3 H164428 3.932 7.792 1.976 1.4080 0.8359 -0.2756 2618TIP3 H264429 3.919 7.736 1.836 1.6089 0.0137 0.0289 2619TIP3 OH264430 9.390 4.909 9.228 -0.0304 0.0758 -0.0773 2619TIP3 H164431 9.481 4.899 9.199 0.8981 1.3295 2.1697 2619TIP3 H264432 9.394 4.895 9.323 -2.0878 0.7722 0.1448 2620TIP3 OH264433 4.592 10.101 1.437 -0.2641 0.3729 0.8086 2620TIP3 H164434 4.546 10.029 1.395 1.0004 -0.2530 0.4345 2620TIP3 H264435 4.646 10.139 1.368 0.2939 0.6395 1.3764 2621TIP3 OH264436 9.317 7.382 4.149 -0.1740 0.6239 0.3360 2621TIP3 H164437 9.321 7.458 4.206 -1.6533 1.1338 -0.1880 2621TIP3 H264438 9.239 7.396 4.095 0.1617 -0.7105 -0.5635 2622TIP3 OH264439 5.957 4.797 9.838 0.4212 0.3990 0.0387 2622TIP3 H164440 5.898 4.833 9.771 -0.4803 -2.1916 -0.6593 2622TIP3 H264441 5.920 4.827 9.921 -1.1706 -0.1111 -0.4505 2623TIP3 OH264442 4.469 9.374 11.805 0.1446 0.1463 0.1737 2623TIP3 H164443 4.412 9.353 11.880 0.0960 1.3219 0.4871 2623TIP3 H264444 4.551 9.328 11.824 -0.7183 -1.7213 -0.3748 2624TIP3 OH264445 5.972 9.182 10.218 -0.1642 0.5013 1.0848 2624TIP3 H164446 5.977 9.194 10.123 -3.3099 0.1514 0.7599 2624TIP3 H264447 6.048 9.228 10.252 0.8501 0.9745 -1.5742 2625TIP3 OH264448 7.518 5.927 2.976 -0.0611 0.0190 0.8001 2625TIP3 H164449 7.469 5.849 3.001 2.0919 -1.8311 -0.2688 2625TIP3 H264450 7.472 6.000 3.017 -2.8512 -1.6742 0.9018 2626TIP3 OH264451 5.747 4.494 1.465 -0.4684 -0.9375 0.2903 2626TIP3 H164452 5.668 4.548 1.451 -0.4015 -0.8504 0.2478 2626TIP3 H264453 5.727 4.443 1.544 0.0665 0.2599 1.2310 2627TIP3 OH264454 7.464 0.307 3.087 0.8162 -0.2791 -0.3406 2627TIP3 H164455 7.376 0.343 3.095 0.5747 -0.0045 -3.2710 2627TIP3 H264456 7.456 0.218 3.123 -1.0021 -0.6635 -1.5186 2628TIP3 OH264457 2.393 1.144 1.560 -0.5868 0.1815 -0.8079 2628TIP3 H164458 2.352 1.217 1.514 -1.6886 0.3192 0.3481 2628TIP3 H264459 2.365 1.066 1.511 -0.5479 0.4257 -1.2225 2629TIP3 OH264460 7.230 8.713 0.327 0.8254 0.2410 0.2194 2629TIP3 H164461 7.186 8.703 0.412 -1.9012 -1.6000 -1.2896 2629TIP3 H264462 7.255 8.624 0.303 0.8870 0.6442 -1.2589 2630TIP3 OH264463 7.415 4.653 0.542 -0.0775 -0.4167 -0.7226 2630TIP3 H164464 7.481 4.715 0.573 -1.2317 1.3200 -1.5550 2630TIP3 H264465 7.390 4.686 0.455 0.6173 -3.1703 -2.0827 2631TIP3 OH264466 2.471 7.808 3.228 -0.2384 -0.4284 0.1672 2631TIP3 H164467 2.405 7.822 3.296 -0.3835 0.0864 -0.0700 2631TIP3 H264468 2.552 7.795 3.276 0.1066 2.1922 0.4594 2632TIP3 OH264469 9.115 3.213 3.305 -0.0140 -0.0647 0.0053 2632TIP3 H164470 9.056 3.270 3.256 -0.3302 -0.0400 0.4051 2632TIP3 H264471 9.060 3.178 3.375 0.3235 -0.4247 0.0900 2633TIP3 OH264472 8.920 10.958 2.843 0.1380 -0.5216 0.4778 2633TIP3 H164473 8.909 10.912 2.926 -0.7485 1.7166 1.6787 2633TIP3 H264474 8.996 10.916 2.802 -0.1451 -2.4806 1.8096 2634TIP3 OH264475 1.579 10.395 4.113 0.1422 0.3376 0.1939 2634TIP3 H164476 1.586 10.342 4.192 -0.3852 -1.2978 -0.8044 2634TIP3 H264477 1.630 10.347 4.048 -0.2797 1.1122 -0.7232 2635TIP3 OH264478 4.221 11.148 11.395 0.1846 0.0922 -0.2144 2635TIP3 H164479 4.307 11.175 11.426 -0.3761 1.0826 0.5298 2635TIP3 H264480 4.170 11.134 11.475 -0.6971 0.7081 -0.6472 2636TIP3 OH264481 6.797 8.924 9.912 0.1945 0.1192 -0.3851 2636TIP3 H164482 6.731 8.890 9.973 -2.8430 2.0102 -2.3538 2636TIP3 H264483 6.858 8.852 9.899 -1.9309 -2.0428 0.9631 2637TIP3 OH264484 11.831 7.779 4.457 0.1684 -0.3248 -0.0747 2637TIP3 H164485 11.770 7.832 4.405 0.2304 -0.2507 -0.0705 2637TIP3 H264486 11.905 7.837 4.475 0.2096 -0.3930 -0.0209 2638TIP3 OH264487 1.021 3.671 8.774 -0.7026 0.8216 -0.1832 2638TIP3 H164488 0.955 3.607 8.746 -2.1331 0.6750 3.0385 2638TIP3 H264489 0.978 3.756 8.764 -0.0482 1.0396 -1.2927 2639TIP3 OH264490 9.076 0.374 4.427 0.4117 0.1646 0.2809 2639TIP3 H164491 9.034 0.387 4.343 -0.9414 -1.3399 0.6837 2639TIP3 H264492 9.145 0.309 4.410 0.1163 -0.1648 0.3199 2640TIP3 OH264493 11.385 3.307 11.478 0.2012 -0.2398 1.1707 2640TIP3 H164494 11.336 3.388 11.494 0.3293 0.5187 -1.7608 2640TIP3 H264495 11.454 3.308 11.544 0.4828 2.3188 0.9453 2641TIP3 OH264496 9.461 5.413 2.111 -0.0372 0.2246 -0.2444 2641TIP3 H164497 9.408 5.493 2.114 0.4469 0.7198 -2.7744 2641TIP3 H264498 9.545 5.441 2.075 0.7938 -1.1308 0.5541 2642TIP3 OH264499 0.741 0.310 0.663 -0.1141 0.2625 -0.2895 2642TIP3 H164500 0.758 0.399 0.696 -0.3155 0.1139 0.2172 2642TIP3 H264501 0.795 0.253 0.718 0.1900 0.0853 -0.7607 2643TIP3 OH264502 2.777 2.541 4.503 0.0148 0.2546 0.2684 2643TIP3 H164503 2.758 2.614 4.563 -0.1452 1.0143 -0.6908 2643TIP3 H264504 2.801 2.469 4.561 -0.9477 0.7318 1.2890 2644TIP3 OH264505 9.139 0.639 4.035 0.7184 -0.2258 -0.7180 2644TIP3 H164506 9.119 0.732 4.024 -1.6772 -0.3690 1.4498 2644TIP3 H264507 9.230 0.637 4.064 0.8471 1.4409 -0.9500 2645TIP3 OH264508 1.222 8.095 7.443 -0.0092 0.6304 -0.1694 2645TIP3 H164509 1.239 8.060 7.530 0.2892 2.0311 0.3757 2645TIP3 H264510 1.217 8.190 7.456 -1.1749 0.7886 -1.4901 2646TIP3 OH264511 1.514 4.997 3.397 0.0772 0.6549 0.1259 2646TIP3 H164512 1.601 5.037 3.394 0.8154 -0.6633 2.1500 2646TIP3 H264513 1.522 4.917 3.346 0.5763 -0.3206 1.6787 2647TIP3 OH264514 5.633 5.738 8.777 0.2727 -0.2839 0.5030 2647TIP3 H164515 5.587 5.815 8.810 -2.2331 -1.8467 0.9062 2647TIP3 H264516 5.710 5.730 8.834 -0.3919 0.8748 1.6177 2648TIP3 OH264517 7.200 8.955 2.893 0.3825 0.2663 -0.4546 2648TIP3 H164518 7.216 8.904 2.973 2.4837 1.0595 -0.2989 2648TIP3 H264519 7.108 8.940 2.873 0.3184 -1.6038 0.9558 2649TIP3 OH264520 3.825 5.860 12.345 0.0040 0.1277 0.3085 2649TIP3 H164521 3.809 5.947 12.382 1.1099 0.0875 0.9328 2649TIP3 H264522 3.809 5.800 12.418 0.0630 -0.1258 0.1134 2650TIP3 OH264523 4.188 10.994 3.582 0.1059 -0.4134 -0.5654 2650TIP3 H164524 4.233 11.071 3.617 -0.3101 0.0486 -1.0422 2650TIP3 H264525 4.098 11.022 3.569 0.0179 -0.8926 -1.0201 2651TIP3 OH264526 7.460 1.369 1.417 0.2011 -0.2036 -0.0389 2651TIP3 H164527 7.538 1.423 1.404 1.1947 -1.6153 -0.2236 2651TIP3 H264528 7.413 1.412 1.487 2.9669 -1.1448 2.6369 2652TIP3 OH264529 7.843 2.636 0.650 0.2035 -0.5528 -0.0692 2652TIP3 H164530 7.904 2.563 0.637 0.0334 -0.9443 1.1943 2652TIP3 H264531 7.876 2.682 0.727 0.2350 0.6509 -0.7726 2653TIP3 OH264532 1.981 10.477 1.213 0.3583 -0.0837 -0.1435 2653TIP3 H164533 1.944 10.533 1.145 -0.0791 0.0423 0.1977 2653TIP3 H264534 1.981 10.389 1.174 0.3038 0.0211 -0.3808 2654TIP3 OH264535 7.648 0.724 1.697 -0.3910 0.2918 0.3793 2654TIP3 H164536 7.602 0.677 1.766 -0.2645 -0.3769 0.0274 2654TIP3 H264537 7.636 0.668 1.619 -1.0055 1.3005 -0.2692 2655TIP3 OH264538 4.091 11.686 12.011 -0.2221 0.0343 0.0691 2655TIP3 H164539 4.180 11.708 11.984 -0.8230 0.6999 -1.4323 2655TIP3 H264540 4.072 11.604 11.966 -1.1158 0.9865 -1.3629 2656TIP3 OH264541 11.119 4.956 12.424 -0.0692 0.4842 -0.3434 2656TIP3 H164542 11.107 5.040 12.380 0.0835 0.9182 0.4408 2656TIP3 H264543 11.116 4.976 12.517 -4.1159 -0.9183 0.0091 2657TIP3 OH264544 3.892 3.117 1.195 0.7212 0.3705 0.0314 2657TIP3 H164545 3.978 3.074 1.202 0.7623 0.5577 0.7272 2657TIP3 H264546 3.881 3.133 1.101 1.2739 -0.0123 -0.1024 2658TIP3 OH264547 2.409 1.994 4.028 0.1677 -0.2257 -0.7085 2658TIP3 H164548 2.330 1.940 4.037 0.6674 -0.9172 -0.3811 2658TIP3 H264549 2.423 2.031 4.116 1.3396 -1.7317 -0.2237 2659TIP3 OH264550 9.934 3.329 1.409 0.1486 -0.1800 0.1702 2659TIP3 H164551 9.932 3.375 1.325 0.7673 0.4553 0.5048 2659TIP3 H264552 9.857 3.272 1.406 0.2396 -0.2634 -0.8845 2660TIP3 OH264553 8.328 5.666 9.549 -0.5181 0.3551 -0.2821 2660TIP3 H164554 8.363 5.593 9.496 -2.2369 -1.2575 0.6748 2660TIP3 H264555 8.404 5.721 9.567 1.0645 -1.6974 -0.2782 2661TIP3 OH264556 2.255 0.002 12.787 -0.2548 -0.1674 -0.6016 2661TIP3 H164557 2.251 0.027 12.880 -0.8672 -3.9816 0.5991 2661TIP3 H264558 2.164 0.006 12.758 -0.2038 0.0802 -0.7239 2662TIP3 OH264559 11.559 10.383 2.800 -0.6515 -0.0839 -0.0651 2662TIP3 H164560 11.531 10.351 2.714 0.4220 -2.4717 0.3747 2662TIP3 H264561 11.654 10.393 2.792 -0.6537 0.5182 0.5920 2663TIP3 OH264562 7.734 6.557 0.775 0.5755 -0.4458 -0.1938 2663TIP3 H164563 7.727 6.486 0.838 2.6578 -0.6406 -0.0984 2663TIP3 H264564 7.828 6.573 0.768 0.2515 1.1321 -1.5218 2664TIP3 OH264565 8.074 8.183 9.207 -0.1585 -0.3315 0.1886 2664TIP3 H164566 8.124 8.179 9.288 -1.0797 -1.0989 0.7372 2664TIP3 H264567 8.016 8.107 9.210 -1.1208 0.3358 -0.5846 2665TIP3 OH264568 11.865 6.771 0.163 0.0118 0.0604 0.2908 2665TIP3 H164569 11.827 6.759 0.250 -0.7343 -0.2501 -0.0674 2665TIP3 H264570 11.878 6.865 0.155 -2.3575 0.4104 -0.2314 2666TIP3 OH264571 11.345 4.716 10.635 0.4837 0.4269 0.2833 2666TIP3 H164572 11.429 4.719 10.682 -0.7724 -2.3201 2.9980 2666TIP3 H264573 11.282 4.756 10.695 -0.8047 -1.1598 0.0502 2667TIP3 OH264574 3.101 10.040 5.426 -0.5146 0.1955 -0.1742 2667TIP3 H164575 3.057 10.110 5.378 -1.3294 -1.2185 -1.5638 2667TIP3 H264576 3.035 10.008 5.488 -0.3099 0.3027 0.1036 2668TIP3 OH264577 0.152 5.257 11.246 -0.0503 0.0406 0.1557 2668TIP3 H164578 0.191 5.344 11.246 -1.0948 0.5578 1.2981 2668TIP3 H264579 0.162 5.227 11.337 -1.6466 -0.0728 0.3270 2669TIP3 OH264580 3.701 5.420 2.597 -0.3374 0.3421 -0.1342 2669TIP3 H164581 3.651 5.339 2.595 -0.9943 0.6867 1.2023 2669TIP3 H264582 3.710 5.441 2.690 -0.1253 1.7714 -0.4454 2670TIP3 OH264583 4.213 10.203 3.633 -0.4390 -0.7637 0.1144 2670TIP3 H164584 4.226 10.148 3.556 -0.6788 -0.2626 -0.2877 2670TIP3 H264585 4.118 10.205 3.646 -0.4230 -0.5620 0.2161 2671TIP3 OH264586 1.945 8.575 1.252 -0.0539 0.4052 -0.4247 2671TIP3 H164587 1.957 8.666 1.225 -0.4938 0.1455 -1.5648 2671TIP3 H264588 1.920 8.529 1.172 0.4835 -0.7941 0.0669 2672TIP3 OH264589 10.994 8.632 11.323 0.3029 -0.1886 -0.0328 2672TIP3 H164590 10.994 8.728 11.319 0.6527 0.0280 2.9305 2672TIP3 H264591 11.070 8.611 11.376 -1.7341 -1.8597 2.4053 2673TIP3 OH264592 0.128 9.022 9.477 0.4725 0.1147 -0.3400 2673TIP3 H164593 0.186 9.056 9.545 1.0635 0.8575 -1.1905 2673TIP3 H264594 0.048 9.074 9.486 1.0991 1.2871 -1.1480 2674TIP3 OH264595 1.465 3.210 1.888 -0.2597 0.3111 0.4461 2674TIP3 H164596 1.483 3.117 1.871 -1.0020 0.3253 -0.4568 2674TIP3 H264597 1.548 3.254 1.871 -0.1341 -0.0859 0.0019 2675TIP3 OH264598 3.349 11.200 12.577 -0.1884 0.1576 -0.0801 2675TIP3 H164599 3.441 11.225 12.570 -0.5529 2.0423 1.0574 2675TIP3 H264600 3.348 11.106 12.561 1.9603 0.0571 0.1286 2676TIP3 OH264601 10.667 7.719 3.736 -0.2172 0.2297 0.0804 2676TIP3 H164602 10.727 7.645 3.732 0.8758 1.1175 -0.5870 2676TIP3 H264603 10.684 7.768 3.655 -3.0387 -0.3739 -1.0144 2677TIP3 OH264604 5.143 11.750 1.204 -0.1030 0.0760 -0.2485 2677TIP3 H164605 5.065 11.697 1.186 0.3264 -0.6540 0.0214 2677TIP3 H264606 5.216 11.699 1.168 0.0711 1.7324 -2.4536 2678TIP3 OH264607 8.215 10.602 1.642 0.2108 -1.0835 -0.0178 2678TIP3 H164608 8.301 10.646 1.646 -0.0695 -0.5300 0.0266 2678TIP3 H264609 8.233 10.512 1.669 0.6357 -0.7620 0.8108 2679TIP3 OH264610 2.823 11.750 12.938 -0.0553 -1.0600 -0.1278 2679TIP3 H164611 2.858 11.663 12.920 -1.5702 -1.6752 -0.3084 2679TIP3 H264612 2.758 11.764 12.869 0.5624 0.4750 -0.4381 2680TIP3 OH264613 0.095 11.750 11.866 0.2350 -0.2840 0.5162 2680TIP3 H164614 0.027 11.708 11.919 0.4381 -0.3034 0.7632 2680TIP3 H264615 0.176 11.708 11.892 0.2706 -0.6857 -0.2258 2681TIP3 OH264616 7.244 6.719 2.578 -0.4236 0.2712 -0.0824 2681TIP3 H164617 7.230 6.809 2.549 -0.4900 1.1994 2.4964 2681TIP3 H264618 7.267 6.671 2.499 -2.3367 2.1020 -1.8800 2682TIP3 OH264619 6.663 9.423 10.904 -0.4311 -0.1879 -0.0350 2682TIP3 H164620 6.674 9.333 10.933 2.7704 -0.4003 -1.4861 2682TIP3 H264621 6.573 9.445 10.928 -0.6777 -3.0261 2.2692 2683TIP3 OH264622 1.902 5.908 1.154 -0.2131 -0.4435 0.1312 2683TIP3 H164623 1.962 5.859 1.209 1.6579 0.1609 -1.2793 2683TIP3 H264624 1.856 5.966 1.215 4.3575 2.8860 0.8996 2684TIP3 OH264625 1.993 0.859 1.432 -0.2998 0.1757 -0.0943 2684TIP3 H164626 1.916 0.876 1.487 -1.4255 0.7545 -1.7738 2684TIP3 H264627 1.985 0.767 1.408 0.3655 -0.1644 0.9185 2685TIP3 OH264628 0.997 9.264 1.876 -0.6884 0.2863 0.2349 2685TIP3 H164629 0.939 9.206 1.927 -1.1987 0.0384 -0.6145 2685TIP3 H264630 0.943 9.293 1.803 0.4484 -0.4567 -0.9253 2686TIP3 OH264631 10.235 8.545 4.316 -0.3647 -0.1552 -0.3926 2686TIP3 H164632 10.178 8.587 4.381 -0.5029 -2.6042 1.2176 2686TIP3 H264633 10.206 8.580 4.232 -2.0561 1.0871 0.6510 2687TIP3 OH264634 8.531 7.338 9.013 0.5485 -0.5042 -0.0475 2687TIP3 H164635 8.594 7.317 8.944 1.4355 -0.3655 0.7062 2687TIP3 H264636 8.481 7.257 9.025 0.6677 -0.6564 -0.5538 2688TIP3 OH264637 5.118 4.192 0.335 -0.5244 -0.1359 0.5960 2688TIP3 H164638 5.058 4.254 0.292 0.9927 -0.2581 -1.8632 2688TIP3 H264639 5.060 4.136 0.387 -2.3366 0.9262 -0.1513 2689TIP3 OH264640 11.518 9.355 3.839 -0.2032 0.6195 0.2889 2689TIP3 H164641 11.439 9.362 3.785 -0.1644 -0.8913 -0.0226 2689TIP3 H264642 11.576 9.297 3.789 0.6426 0.7823 1.0505 2690TIP3 OH264643 2.559 1.081 1.297 -0.2545 0.2821 0.2535 2690TIP3 H164644 2.618 1.133 1.242 0.2567 0.9280 1.3685 2690TIP3 H264645 2.573 1.116 1.385 -2.9306 1.0443 0.4521 2691TIP3 OH264646 9.714 2.891 12.518 -0.3701 0.6681 0.2452 2691TIP3 H164647 9.743 2.906 12.428 -1.0827 -0.6791 -0.2404 2691TIP3 H264648 9.735 2.972 12.564 -3.2715 2.9074 -1.9745 2692TIP3 OH264649 6.623 5.073 2.425 0.0788 0.0420 -0.1340 2692TIP3 H164650 6.654 5.097 2.338 1.8640 1.9942 0.9267 2692TIP3 H264651 6.529 5.086 2.422 0.2737 1.4159 -1.4223 2693TIP3 OH264652 1.029 1.747 3.806 0.2427 -0.9000 0.3663 2693TIP3 H164653 0.954 1.693 3.781 0.2454 -1.2947 1.1573 2693TIP3 H264654 0.989 1.825 3.845 0.2401 -0.4492 -0.5294 2694TIP3 OH264655 5.425 3.446 9.892 0.4598 -0.1966 -0.1224 2694TIP3 H164656 5.335 3.430 9.922 1.0464 -0.4018 1.6136 2694TIP3 H264657 5.479 3.429 9.968 1.7948 2.3447 -0.3912 2695TIP3 OH264658 6.661 9.510 12.484 0.1773 -0.1597 0.3955 2695TIP3 H164659 6.748 9.469 12.484 0.5790 0.5713 -1.3929 2695TIP3 H264660 6.668 9.581 12.548 1.4914 0.9450 -0.8787 2696TIP3 OH264661 6.960 1.109 2.323 -0.3998 0.0605 -0.2427 2696TIP3 H164662 7.018 1.172 2.366 -0.8561 -0.7145 1.5960 2696TIP3 H264663 6.993 1.023 2.351 0.3160 -0.6211 -2.8217 2697TIP3 OH264664 2.636 1.908 12.173 -0.4069 -0.8410 0.1479 2697TIP3 H164665 2.584 1.829 12.155 -2.5744 0.4306 0.4136 2697TIP3 H264666 2.695 1.916 12.099 -2.1916 -1.1426 -1.3716 2698TIP3 OH264667 3.486 0.280 2.166 0.3795 0.4059 -0.3423 2698TIP3 H164668 3.505 0.187 2.182 -2.6790 -0.1858 0.4797 2698TIP3 H264669 3.416 0.279 2.101 0.4693 2.1689 -0.4964 2699TIP3 OH264670 3.231 3.664 1.774 -0.0369 -0.0548 -0.0254 2699TIP3 H164671 3.222 3.720 1.697 -1.7032 -0.8096 -0.4328 2699TIP3 H264672 3.156 3.686 1.829 0.5664 -0.2577 0.9120 2700TIP3 OH264673 6.634 2.176 2.686 0.3063 0.0214 -0.3713 2700TIP3 H164674 6.596 2.257 2.653 1.2317 0.1105 -1.2785 2700TIP3 H264675 6.659 2.127 2.607 1.2641 -0.4053 0.1758 2701TIP3 OH264676 11.633 9.685 10.700 0.1204 0.3283 0.2357 2701TIP3 H164677 11.565 9.737 10.743 -1.5854 -2.0275 0.5753 2701TIP3 H264678 11.634 9.602 10.748 0.6467 -1.0842 -2.0396 2702TIP3 OH264679 4.736 5.356 3.707 -0.2311 -0.7820 0.6460 2702TIP3 H164680 4.654 5.334 3.663 -0.0226 1.9943 -1.4229 2702TIP3 H264681 4.791 5.394 3.638 2.0202 -0.6739 2.3803 2703TIP3 OH264682 9.069 9.152 1.410 -0.1109 0.5117 0.1351 2703TIP3 H164683 9.043 9.061 1.398 0.5248 0.4952 -1.3814 2703TIP3 H264684 9.001 9.203 1.366 -0.2529 0.7474 0.6234 2704TIP3 OH264685 4.216 3.674 3.763 0.0939 -0.1238 -0.4252 2704TIP3 H164686 4.127 3.701 3.785 0.0565 -1.3191 1.1403 2704TIP3 H264687 4.272 3.745 3.794 -0.1485 -0.6740 1.3744 2705TIP3 OH264688 9.971 3.900 1.643 -0.3426 0.3076 -0.5807 2705TIP3 H164689 9.936 3.828 1.695 1.5125 -0.5652 -0.4605 2705TIP3 H264690 10.057 3.869 1.615 -0.0071 2.0160 -1.5382 2706TIP3 OH264691 3.540 8.843 11.697 -0.1271 0.3642 0.4375 2706TIP3 H164692 3.517 8.818 11.608 1.2247 -1.1648 0.4693 2706TIP3 H264693 3.602 8.776 11.726 1.1859 2.0278 1.7422 2707TIP3 OH264694 9.737 0.135 2.545 0.6423 0.2446 -0.2633 2707TIP3 H164695 9.800 0.114 2.614 0.2699 -0.1255 -0.0286 2707TIP3 H264696 9.689 0.053 2.531 0.4232 0.4383 -0.6508 2708TIP3 OH264697 4.303 5.591 10.856 -0.0663 -0.1374 -0.4781 2708TIP3 H164698 4.223 5.585 10.910 -0.5091 0.6606 -1.0243 2708TIP3 H264699 4.332 5.681 10.868 0.7191 -0.4080 -0.3426 2709TIP3 OH264700 7.638 1.929 8.880 0.2798 0.4460 0.0872 2709TIP3 H164701 7.679 1.935 8.794 -0.1397 -1.1901 -0.2663 2709TIP3 H264702 7.546 1.951 8.865 -0.0084 -0.7802 -0.1124 2710TIP3 OH264703 9.318 5.169 0.891 -0.2561 -0.4773 -0.2221 2710TIP3 H164704 9.275 5.094 0.931 -0.7874 0.2024 0.5231 2710TIP3 H264705 9.304 5.241 0.953 -1.6064 0.7700 -1.8882 2711TIP3 OH264706 0.904 9.503 12.003 0.0807 -0.0134 0.0319 2711TIP3 H164707 0.903 9.599 11.995 1.2946 -0.0170 -0.3301 2711TIP3 H264708 0.990 9.477 11.971 0.5727 -1.0664 2.0133 2712TIP3 OH264709 3.303 9.205 2.903 0.9602 0.3226 0.4176 2712TIP3 H164710 3.220 9.220 2.858 0.1867 -3.1962 0.3917 2712TIP3 H264711 3.310 9.277 2.966 -1.9993 0.8352 0.2864 2713TIP3 OH264712 5.170 6.578 10.748 0.0314 0.7711 0.6369 2713TIP3 H164713 5.206 6.620 10.669 1.2472 -0.2840 0.6034 2713TIP3 H264714 5.239 6.518 10.776 -1.6342 -1.1813 0.7062 2714TIP3 OH264715 10.028 11.805 11.489 0.1042 0.0274 -0.1736 2714TIP3 H164716 10.101 11.745 11.473 1.4219 1.2997 0.8895 2714TIP3 H264717 9.985 11.814 11.404 -0.9124 -3.3325 -0.1714 2715TIP3 OH264718 6.925 4.943 11.725 0.0595 0.4701 0.1239 2715TIP3 H164719 6.931 4.952 11.821 0.0072 0.7301 0.1042 2715TIP3 H264720 6.856 5.004 11.701 0.3922 0.7446 -0.1348 2716TIP3 OH264721 1.109 4.940 3.668 0.0998 0.0378 0.1662 2716TIP3 H164722 1.182 4.981 3.716 0.6838 -2.6661 1.7985 2716TIP3 H264723 1.033 4.951 3.725 -0.4383 1.3657 -0.7614 2717TIP3 OH264724 5.113 6.982 0.568 0.0845 -0.0829 -0.4868 2717TIP3 H164725 5.098 7.056 0.509 -1.2443 -0.4359 -0.6132 2717TIP3 H264726 5.193 6.941 0.534 0.8818 1.3026 -0.3780 2718TIP3 OH264727 7.379 6.927 10.332 -0.5610 -0.8555 0.5819 2718TIP3 H164728 7.397 6.835 10.313 0.4102 -0.3512 -1.0974 2718TIP3 H264729 7.444 6.951 10.398 -1.2688 -1.5151 1.5699 2719TIP3 OH264730 9.301 7.586 3.590 0.1553 -0.6318 -0.4197 2719TIP3 H164731 9.260 7.643 3.655 0.3448 -2.0365 0.9921 2719TIP3 H264732 9.231 7.568 3.526 -0.4408 -0.3366 0.1427 2720TIP3 OH264733 2.368 7.235 9.155 -0.5860 0.4922 0.1155 2720TIP3 H164734 2.371 7.146 9.191 0.1800 0.6359 0.4310 2720TIP3 H264735 2.342 7.223 9.064 2.7849 -0.3990 -0.8622 2721TIP3 OH264736 5.820 5.910 11.785 0.2770 0.0582 -0.3562 2721TIP3 H164737 5.896 5.900 11.842 0.6559 0.1016 -0.8526 2721TIP3 H264738 5.754 5.952 11.840 0.2005 -1.0495 0.4285 2722TIP3 OH264739 8.537 8.986 1.203 0.1347 1.2997 0.5715 2722TIP3 H164740 8.528 8.958 1.294 0.9799 1.8810 0.8497 2722TIP3 H264741 8.603 8.927 1.166 -1.3240 0.0434 -0.1346 2723TIP3 OH264742 8.422 0.301 10.531 -0.4999 0.1946 0.0652 2723TIP3 H164743 8.442 0.249 10.609 -2.2618 -1.1286 -0.3085 2723TIP3 H264744 8.461 0.387 10.549 1.7074 -0.9278 1.0966 2724TIP3 OH264745 7.587 6.768 0.637 -0.3172 -0.0862 -0.1500 2724TIP3 H164746 7.644 6.704 0.680 1.0849 0.8688 -0.5002 2724TIP3 H264747 7.639 6.799 0.562 -1.9582 -0.3586 -1.4546 2725TIP3 OH264748 3.662 0.396 10.600 -0.3572 1.2668 -0.2163 2725TIP3 H164749 3.613 0.315 10.615 -0.9137 1.5057 -0.6984 2725TIP3 H264750 3.642 0.419 10.509 1.8237 0.5779 -0.9379 2726TIP3 OH264751 5.868 1.646 12.725 0.0739 0.3031 0.4453 2726TIP3 H164752 5.867 1.628 12.631 1.7209 1.5490 0.1394 2726TIP3 H264753 5.961 1.645 12.748 -0.3609 -3.0221 2.7536 2727TIP3 OH264754 8.454 6.275 9.512 -0.3475 0.5144 -0.0502 2727TIP3 H164755 8.549 6.275 9.521 -0.3799 -2.8724 2.4529 2727TIP3 H264756 8.422 6.297 9.600 -1.9386 1.7030 -0.8689 2728TIP3 OH264757 2.171 2.833 1.760 0.2086 0.1777 -0.5601 2728TIP3 H164758 2.117 2.876 1.825 0.2670 0.8085 -0.9240 2728TIP3 H264759 2.110 2.777 1.711 -0.0082 0.4629 -0.6129 2729TIP3 OH264760 6.236 7.059 4.647 0.2146 0.3570 0.0307 2729TIP3 H164761 6.183 7.028 4.574 0.3022 1.1998 -0.4063 2729TIP3 H264762 6.171 7.093 4.709 0.1221 -0.6208 0.4882 2730TIP3 OH264763 4.735 4.555 9.360 -0.6704 0.0378 0.3347 2730TIP3 H164764 4.743 4.544 9.265 -0.4967 0.7019 0.2656 2730TIP3 H264765 4.759 4.470 9.396 -2.8414 -0.9046 -0.2924 2731TIP3 OH264766 9.311 7.055 12.294 -0.1308 0.1705 0.0718 2731TIP3 H164767 9.372 7.033 12.364 1.1089 2.2079 -0.2809 2731TIP3 H264768 9.246 7.111 12.335 0.2659 0.8919 -0.2714 2732TIP3 OH264769 6.228 7.452 2.091 0.3801 -0.1345 -0.8831 2732TIP3 H164770 6.214 7.540 2.056 -0.8311 0.3731 0.7891 2732TIP3 H264771 6.168 7.397 2.041 -0.7898 0.4547 -0.1658 2733TIP3 OH264772 10.225 0.290 11.410 0.2947 0.5501 -1.1704 2733TIP3 H164773 10.241 0.200 11.382 -1.4349 -0.1705 -0.0182 2733TIP3 H264774 10.135 0.290 11.440 1.4126 1.6072 2.7862 2734TIP3 OH264775 3.885 8.415 12.561 0.1126 1.2373 0.6620 2734TIP3 H164776 3.796 8.381 12.552 0.3973 0.1162 1.8661 2734TIP3 H264777 3.921 8.370 12.637 2.2093 0.5609 -0.6456 2735TIP3 OH264778 5.033 3.680 9.140 -0.0048 -0.4831 -0.5550 2735TIP3 H164779 5.016 3.768 9.103 0.3198 -0.3452 -0.3770 2735TIP3 H264780 4.970 3.672 9.211 -0.5330 -0.6885 -1.0404 2736TIP3 OH264781 8.400 6.479 4.092 0.0951 0.7541 0.4961 2736TIP3 H164782 8.480 6.474 4.040 -0.2011 -0.0626 0.1108 2736TIP3 H264783 8.337 6.522 4.034 -0.0177 0.5377 0.4594 2737TIP3 OH264784 4.859 8.934 4.450 -0.0247 -0.2350 0.1237 2737TIP3 H164785 4.796 9.003 4.426 -0.1471 1.0000 3.3853 2737TIP3 H264786 4.805 8.866 4.490 0.5019 -0.0417 1.1963 2738TIP3 OH264787 7.410 8.060 10.450 0.0937 -0.0593 -0.3360 2738TIP3 H164788 7.314 8.067 10.453 0.0753 0.3511 -1.4903 2738TIP3 H264789 7.427 7.966 10.445 -0.1591 -0.2634 1.6938 2739TIP3 OH264790 5.217 4.237 0.734 0.5757 -0.3414 0.2716 2739TIP3 H164791 5.248 4.216 0.646 -0.1828 -0.3329 -0.0063 2739TIP3 H264792 5.129 4.199 0.738 -0.9249 2.7319 -0.2912 2740TIP3 OH264793 10.736 7.047 4.926 -0.6091 -0.2168 -0.2152 2740TIP3 H164794 10.656 7.037 4.874 -0.9711 -0.8215 0.4427 2740TIP3 H264795 10.798 6.986 4.886 -0.4685 0.2386 -0.7129 2741TIP3 OH264796 9.223 2.159 1.066 -0.7053 -0.3768 0.7262 2741TIP3 H164797 9.154 2.092 1.062 -0.2941 -0.7409 -0.8356 2741TIP3 H264798 9.182 2.237 1.029 -0.6835 -0.2112 1.0474 2742TIP3 OH264799 0.354 5.963 8.742 -0.3838 0.0890 0.1035 2742TIP3 H164800 0.283 5.999 8.689 0.9607 3.2591 0.2273 2742TIP3 H264801 0.423 5.942 8.679 -0.6078 -1.0197 0.1936 2743TIP3 OH264802 5.803 9.631 1.456 0.1353 -0.2878 0.6961 2743TIP3 H164803 5.791 9.716 1.498 0.5080 0.7409 -1.1721 2743TIP3 H264804 5.714 9.596 1.447 -0.1154 0.3536 0.6081 2744TIP3 OH264805 11.002 8.740 10.381 0.3064 -0.1648 -0.0039 2744TIP3 H164806 11.043 8.723 10.296 -1.5418 -0.2945 -0.9353 2744TIP3 H264807 10.912 8.765 10.359 0.2439 1.4442 1.8528 2745TIP3 OH264808 7.014 2.705 2.029 0.2597 0.0206 0.2032 2745TIP3 H164809 7.057 2.751 1.956 -0.8618 1.4279 0.3900 2745TIP3 H264810 7.034 2.612 2.013 3.0770 0.5433 0.1105 2746TIP3 OH264811 5.961 3.695 8.530 -0.0872 0.2015 0.1728 2746TIP3 H164812 6.050 3.728 8.518 -0.0144 -0.1871 -0.4109 2746TIP3 H264813 5.955 3.673 8.623 1.1748 -1.8864 -0.1753 2747TIP3 OH264814 1.326 8.466 12.231 0.1969 -0.2836 -0.1992 2747TIP3 H164815 1.254 8.487 12.290 -0.8430 -0.6065 -1.3177 2747TIP3 H264816 1.373 8.549 12.220 -1.8501 0.7398 -1.8753 2748TIP3 OH264817 7.985 7.740 8.640 0.7823 -0.3266 0.0839 2748TIP3 H164818 7.932 7.704 8.568 -0.5265 -1.5421 1.6018 2748TIP3 H264819 7.955 7.831 8.647 1.6452 0.1162 -1.5317 2749TIP3 OH264820 9.142 6.328 3.401 -0.3636 0.2108 -0.7090 2749TIP3 H164821 9.072 6.357 3.459 -4.0199 -1.9689 -3.5646 2749TIP3 H264822 9.209 6.396 3.407 -0.3095 0.1740 5.7687 2750TIP3 OH264823 9.598 3.343 10.341 -0.1564 0.1687 0.2633 2750TIP3 H164824 9.539 3.325 10.414 -2.1098 0.8237 -1.0558 2750TIP3 H264825 9.654 3.265 10.334 0.4685 0.3179 2.7369 2751TIP3 OH264826 9.009 9.788 11.954 -0.5488 -0.1226 0.3133 2751TIP3 H164827 9.017 9.800 12.048 0.7058 -1.8682 0.4752 2751TIP3 H264828 8.967 9.702 11.944 0.3977 -0.4983 -0.6968 2752TIP3 OH264829 3.622 9.662 1.436 0.4160 0.1033 0.1645 2752TIP3 H164830 3.627 9.667 1.340 -1.4969 1.5703 0.0825 2752TIP3 H264831 3.694 9.716 1.467 1.7088 -1.2280 -0.3918 2753TIP3 OH264832 8.904 7.529 11.848 -0.8032 0.1481 0.3615 2753TIP3 H164833 8.927 7.506 11.938 -0.0349 -0.0520 0.1164 2753TIP3 H264834 8.984 7.515 11.798 -1.3170 -0.0666 -0.4162 2754TIP3 OH264835 5.446 2.772 10.149 -0.6985 -0.3070 -0.5147 2754TIP3 H164836 5.449 2.753 10.055 3.3065 1.2371 -0.8938 2754TIP3 H264837 5.537 2.773 10.176 -1.6641 0.2154 3.2676 2755TIP3 OH264838 3.564 10.070 0.051 -0.3127 0.1627 -0.7784 2755TIP3 H164839 3.500 10.118 -0.000 -0.4094 1.7651 0.7426 2755TIP3 H264840 3.522 10.055 0.135 1.1124 0.8761 0.1093 2756TIP3 OH264841 9.181 4.372 2.252 0.0554 0.2613 -0.0779 2756TIP3 H164842 9.214 4.461 2.239 0.8510 -0.1741 -1.2561 2756TIP3 H264843 9.192 4.355 2.345 0.1368 1.3110 0.1111 2757TIP3 OH264844 4.182 8.095 9.266 0.2568 0.4945 0.6674 2757TIP3 H164845 4.247 8.118 9.333 0.4281 1.3535 0.2162 2757TIP3 H264846 4.230 8.102 9.183 0.0446 -0.5536 0.4451 2758TIP3 OH264847 1.958 11.028 12.817 0.0157 -0.0743 -0.3988 2758TIP3 H164848 2.006 11.102 12.854 -0.0632 -0.1214 -0.2019 2758TIP3 H264849 1.892 11.007 12.883 0.1892 -0.4707 -0.3490 2759TIP3 OH264850 6.523 9.389 3.416 -0.3299 -0.3261 0.0544 2759TIP3 H164851 6.475 9.438 3.484 -1.3232 -0.1542 -0.7524 2759TIP3 H264852 6.462 9.383 3.343 0.9020 -0.0697 -1.0322 2760TIP3 OH264853 6.849 10.056 1.145 -0.0964 -0.2359 0.0544 2760TIP3 H164854 6.878 10.123 1.207 -2.0889 2.1883 -1.4209 2760TIP3 H264855 6.764 10.027 1.178 -0.6788 0.2989 -0.8996 2761TIP3 OH264856 2.101 3.935 2.386 -0.5165 0.6428 0.0351 2761TIP3 H164857 2.120 4.028 2.372 -2.2691 1.4530 2.2791 2761TIP3 H264858 2.122 3.921 2.479 -0.4808 -1.1615 -0.2224 2762TIP3 OH264859 3.950 9.637 10.500 -0.5076 0.1996 -0.3019 2762TIP3 H164860 3.923 9.584 10.575 -0.4099 -0.2451 -0.5772 2762TIP3 H264861 4.002 9.708 10.539 1.0692 -1.0160 -0.0810 2763TIP3 OH264862 5.428 9.622 0.312 0.2579 0.5477 -0.2989 2763TIP3 H164863 5.420 9.541 0.262 0.4268 0.1060 0.3698 2763TIP3 H264864 5.499 9.670 0.270 0.1717 0.3370 -0.6858 2764TIP3 OH264865 7.792 3.075 0.643 -0.6376 -0.7069 0.4294 2764TIP3 H164866 7.737 3.117 0.709 0.2349 1.1644 0.0361 2764TIP3 H264867 7.733 3.015 0.598 -2.4902 1.3693 -0.1393 2765TIP3 OH264868 4.925 8.191 9.663 0.2411 0.7274 -0.2035 2765TIP3 H164869 4.863 8.183 9.735 -3.0113 1.2868 -2.7355 2765TIP3 H264870 4.975 8.270 9.683 -2.5444 2.5269 0.1797 2766TIP3 OH264871 4.652 1.893 11.721 0.2244 0.2717 0.3022 2766TIP3 H164872 4.610 1.979 11.727 0.5037 0.4034 0.3857 2766TIP3 H264873 4.677 1.872 11.811 -1.5221 -0.7519 0.5779 2767TIP3 OH264874 2.706 6.847 12.412 -0.7098 -0.1917 0.2485 2767TIP3 H164875 2.701 6.835 12.317 2.1038 1.6530 -0.2646 2767TIP3 H264876 2.647 6.921 12.430 -0.1172 0.4365 -0.3340 2768TIP3 OH264877 1.553 8.671 7.488 0.1787 -0.4431 0.2145 2768TIP3 H164878 1.508 8.739 7.537 3.4027 0.3129 2.5025 2768TIP3 H264879 1.489 8.601 7.478 -1.8938 1.1119 1.8486 2769TIP3 OH264880 5.775 3.880 12.507 0.2057 -0.1069 -0.4875 2769TIP3 H164881 5.758 3.788 12.527 0.1423 -0.0486 -0.2610 2769TIP3 H264882 5.694 3.912 12.469 -0.1953 0.1605 0.5533 2770TIP3 OH264883 5.927 8.003 11.303 -0.4174 0.3000 -0.0912 2770TIP3 H164884 5.893 7.941 11.368 -2.0764 -0.2946 -1.4670 2770TIP3 H264885 5.862 8.074 11.302 0.2786 0.9463 -0.1841 2771TIP3 OH264886 6.005 8.802 10.332 0.7358 -0.0776 -0.4624 2771TIP3 H164887 6.043 8.724 10.373 0.6049 0.0488 -0.0939 2771TIP3 H264888 6.079 8.845 10.290 1.5620 1.4729 2.2856 2772TIP3 OH264889 10.652 6.902 8.932 -0.1454 -0.2996 0.0840 2772TIP3 H164890 10.572 6.952 8.948 -0.5460 -1.1934 0.9509 2772TIP3 H264891 10.669 6.857 9.015 1.8742 0.7188 0.2841 2773TIP3 OH264892 2.933 1.416 1.056 -0.3784 -0.6640 0.2329 2773TIP3 H164893 2.956 1.476 1.127 -0.5548 0.3492 -0.5419 2773TIP3 H264894 3.010 1.416 0.999 -0.2476 -1.4492 0.3999 2774TIP3 OH264895 0.792 9.418 1.223 -0.1786 -0.4636 -0.2912 2774TIP3 H164896 0.716 9.474 1.239 -0.8179 -0.9452 -1.4474 2774TIP3 H264897 0.865 9.479 1.212 -0.9539 0.2383 -2.0347 2775TIP3 OH264898 7.212 6.426 1.481 -0.5762 0.4965 -0.7135 2775TIP3 H164899 7.245 6.511 1.510 1.0165 -0.0624 -0.8031 2775TIP3 H264900 7.201 6.436 1.386 2.2378 -0.1717 -1.1792 2776TIP3 OH264901 10.125 2.020 0.046 0.0063 -0.1100 -0.2837 2776TIP3 H164902 10.203 2.075 0.055 0.9775 -1.1203 -1.9669 2776TIP3 H264903 10.057 2.066 0.096 0.9968 2.1398 -0.8710 2777TIP3 OH264904 1.885 3.517 1.073 -0.0540 0.7238 -0.2009 2777TIP3 H164905 1.845 3.515 1.160 -0.5047 0.4739 -0.4128 2777TIP3 H264906 1.811 3.515 1.012 0.2665 -2.2580 -0.6546 2778TIP3 OH264907 6.487 2.790 2.686 -0.3895 -0.0957 -0.2368 2778TIP3 H164908 6.549 2.845 2.734 0.0819 -1.0318 0.2697 2778TIP3 H264909 6.474 2.834 2.602 -1.9828 2.0973 1.0704 2779TIP3 OH264910 9.361 7.054 3.689 0.2012 -0.0384 0.0047 2779TIP3 H164911 9.366 6.962 3.716 -1.6656 -0.0203 0.5361 2779TIP3 H264912 9.306 7.096 3.756 -1.1588 0.8952 -1.6110 2780TIP3 OH264913 9.838 8.750 1.208 -0.1823 0.0525 0.3378 2780TIP3 H164914 9.905 8.802 1.253 0.3360 -0.1145 -0.2290 2780TIP3 H264915 9.874 8.735 1.121 -0.7615 -0.4294 0.1766 2781TIP3 OH264916 1.002 10.779 9.974 0.0689 -0.0409 -0.0045 2781TIP3 H164917 0.975 10.810 9.887 1.4487 0.7248 -0.1834 2781TIP3 H264918 1.081 10.729 9.958 1.8975 2.3075 1.0382 2782TIP3 OH264919 8.030 4.025 0.114 -0.5426 -0.4423 -0.3989 2782TIP3 H164920 8.017 4.102 0.169 1.0912 -0.5911 0.2653 2782TIP3 H264921 8.098 4.051 0.052 -1.5264 -0.6692 -1.6190 2783TIP3 OH264922 5.045 7.536 9.441 -0.3302 0.0433 -0.0947 2783TIP3 H164923 5.035 7.477 9.516 0.8634 -0.2034 -0.1055 2783TIP3 H264924 5.109 7.601 9.470 0.2730 -0.1556 -0.9588 2784TIP3 OH264925 11.306 10.709 11.546 0.0359 0.4648 0.0603 2784TIP3 H164926 11.243 10.653 11.499 -0.7018 0.8368 0.5905 2784TIP3 H264927 11.254 10.750 11.615 0.9884 0.3765 0.8352 2785TIP3 OH264928 0.356 8.865 12.426 -0.1013 0.3530 0.0405 2785TIP3 H164929 0.375 8.794 12.365 -0.4463 0.6704 -0.4474 2785TIP3 H264930 0.261 8.877 12.420 -0.1518 0.3200 0.7172 2786TIP3 OH264931 6.751 8.579 10.391 0.3430 -0.9028 0.0285 2786TIP3 H164932 6.695 8.655 10.375 -0.0251 -1.1238 0.2852 2786TIP3 H264933 6.828 8.616 10.436 -0.1663 -0.7909 0.8152 2787TIP3 OH264934 6.134 6.177 10.753 -0.0092 0.5054 -0.3730 2787TIP3 H164935 6.227 6.175 10.777 0.0628 2.7964 -0.2156 2787TIP3 H264936 6.132 6.150 10.662 0.5657 -1.3200 0.1067 2788TIP3 OH264937 10.052 11.849 2.013 -0.1566 -0.1270 0.2602 2788TIP3 H164938 10.034 11.762 1.978 0.2181 0.4752 -1.5274 2788TIP3 H264939 9.972 11.899 1.998 -0.0196 0.1227 0.3407 2789TIP3 OH264940 0.101 0.154 10.926 0.6807 0.5251 -0.2784 2789TIP3 H164941 0.011 0.139 10.899 0.8571 0.2195 -0.7045 2789TIP3 H264942 0.152 0.149 10.845 1.2302 -0.5632 0.1087 2790TIP3 OH264943 0.080 9.262 0.346 0.1394 0.7820 0.2287 2790TIP3 H164944 0.003 9.318 0.353 0.3244 0.8319 2.7561 2790TIP3 H264945 0.141 9.312 0.293 -0.5632 1.9560 0.4844 2791TIP3 OH264946 6.334 4.205 12.017 0.4757 -0.3119 0.2685 2791TIP3 H164947 6.366 4.144 11.950 1.1480 -0.5979 0.8434 2791TIP3 H264948 6.333 4.290 11.973 2.8916 -0.1178 0.4466 2792TIP3 OH264949 3.464 5.847 2.530 0.4825 0.0630 -0.3161 2792TIP3 H164950 3.396 5.780 2.530 0.5041 0.0197 -1.4926 2792TIP3 H264951 3.417 5.929 2.548 0.2512 -0.0748 -0.2849 2793TIP3 OH264952 4.511 8.188 2.430 0.4643 0.6406 -0.4987 2793TIP3 H164953 4.476 8.165 2.344 -2.6723 -0.1826 0.8437 2793TIP3 H264954 4.542 8.279 2.420 -2.5730 1.6582 -1.8438 2794TIP3 OH264955 4.296 8.776 2.793 0.0585 0.4384 0.0553 2794TIP3 H164956 4.370 8.716 2.782 -0.6861 -0.3501 -0.8107 2794TIP3 H264957 4.278 8.775 2.886 0.3230 -0.3652 0.1037 2795TIP3 OH264958 9.527 6.836 11.097 0.2372 -0.3519 -0.3212 2795TIP3 H164959 9.528 6.782 11.018 -0.6251 -1.9055 0.6725 2795TIP3 H264960 9.434 6.856 11.112 0.3925 -0.0511 0.2883 2796TIP3 OH264961 11.835 8.779 4.332 0.3312 0.1312 -0.1967 2796TIP3 H164962 11.824 8.858 4.279 0.5569 -0.4294 -1.1071 2796TIP3 H264963 11.787 8.797 4.413 -0.6503 0.7203 -0.8908 2797TIP3 OH264964 5.339 10.529 9.864 0.1780 0.1507 0.1756 2797TIP3 H164965 5.375 10.484 9.788 -1.5756 -0.6540 -0.2259 2797TIP3 H264966 5.390 10.610 9.870 1.2708 -0.4148 -1.0023 2798TIP3 OH264967 5.920 10.982 0.413 0.6477 -0.3729 0.4012 2798TIP3 H164968 5.904 11.076 0.427 -1.8549 -0.1926 -2.4400 2798TIP3 H264969 6.008 10.978 0.377 1.0031 0.8164 1.0760 2799TIP3 OH264970 8.143 8.107 8.953 0.7687 -0.8644 0.6244 2799TIP3 H164971 8.135 8.118 9.047 0.4655 1.7573 0.3813 2799TIP3 H264972 8.053 8.118 8.920 1.0875 -0.1683 -0.0519 2800TIP3 OH264973 3.590 2.342 0.612 -0.4395 -0.2677 0.6357 2800TIP3 H164974 3.561 2.347 0.703 -4.0630 1.4954 -0.4620 2800TIP3 H264975 3.620 2.431 0.591 0.9689 -0.8107 0.2281 2801TIP3 OH264976 10.093 5.715 12.128 0.4126 -0.0850 -0.6637 2801TIP3 H164977 10.081 5.721 12.222 1.0959 1.7165 -0.6594 2801TIP3 H264978 10.162 5.650 12.117 0.8569 0.2433 0.1256 2802TIP3 OH264979 5.632 7.460 12.945 0.1540 0.4578 0.4626 2802TIP3 H164980 5.676 7.540 12.916 0.1873 0.5267 0.7028 2802TIP3 H264981 5.562 7.446 12.880 1.2495 -0.2972 -0.6031 2803TIP3 OH264982 10.377 6.606 3.604 -0.1635 0.0995 -0.0353 2803TIP3 H164983 10.418 6.656 3.674 -0.4797 -1.3889 1.2764 2803TIP3 H264984 10.435 6.531 3.590 0.6594 1.1153 -2.4360 2804TIP3 OH264985 0.805 0.190 10.081 -0.1999 -0.3039 -0.2822 2804TIP3 H164986 0.721 0.145 10.086 -0.5646 0.4397 3.0976 2804TIP3 H264987 0.870 0.120 10.087 -0.6625 -0.7030 0.1980 2805TIP3 OH264988 10.226 7.483 12.826 0.1011 0.2850 -0.7524 2805TIP3 H164989 10.241 7.482 12.920 -0.3374 0.4331 -0.6781 2805TIP3 H264990 10.216 7.391 12.802 -1.1145 0.3144 -0.4268 2806TIP3 OH264991 0.124 10.735 11.462 -0.3040 -0.0418 -0.0660 2806TIP3 H164992 0.039 10.723 11.505 -0.8216 1.5416 -0.5892 2806TIP3 H264993 0.105 10.730 11.369 0.2842 -0.2987 -0.1759 2807TIP3 OH264994 9.236 4.183 8.441 0.1575 0.2970 -0.7661 2807TIP3 H164995 9.329 4.162 8.440 0.4352 1.4773 -0.6413 2807TIP3 H264996 9.214 4.186 8.534 0.1794 0.8234 -0.7798 2808TIP3 OH264997 1.577 7.195 9.626 -0.2030 0.1519 -0.4225 2808TIP3 H164998 1.557 7.108 9.662 0.2665 -0.0255 -0.5893 2808TIP3 H264999 1.557 7.188 9.533 -2.2865 0.8721 -0.0898 2809TIP3 OH265000 7.691 7.262 8.884 0.3204 0.1381 0.3265 2809TIP3 H165001 7.653 7.343 8.915 -0.0284 0.1057 -0.0170 2809TIP3 H265002 7.667 7.257 8.792 1.7729 0.4844 -0.0962 2810TIP3 OH265003 2.310 6.232 2.477 0.3234 -0.2811 -0.6951 2810TIP3 H165004 2.251 6.210 2.405 -0.1500 0.5002 -0.5484 2810TIP3 H265005 2.372 6.158 2.480 -0.5176 -1.0153 -0.9658 2811TIP3 OH265006 8.208 11.656 1.788 -0.0872 -0.1466 0.1717 2811TIP3 H165007 8.236 11.591 1.723 -0.7905 -0.3278 0.0389 2811TIP3 H265008 8.122 11.625 1.816 -0.9389 1.3184 -0.7125 2812TIP3 OH265009 9.093 3.681 12.180 0.4202 0.3423 -0.1579 2812TIP3 H165010 9.115 3.735 12.105 -0.0757 2.0952 0.9042 2812TIP3 H265011 9.085 3.743 12.253 -0.0448 -1.1807 1.1431 2813TIP3 OH265012 10.278 1.292 2.966 0.0801 -0.5366 0.5885 2813TIP3 H165013 10.215 1.274 2.896 -1.2043 0.4370 1.4461 2813TIP3 H265014 10.252 1.234 3.037 0.1033 -0.0931 0.9650 2814TIP3 OH265015 3.455 1.863 3.158 0.0037 0.3703 0.5880 2814TIP3 H165016 3.489 1.774 3.169 -0.6131 0.2539 1.7679 2814TIP3 H265017 3.365 1.858 3.192 -0.2758 1.2770 -0.0125 2815TIP3 OH265018 6.343 6.464 0.652 0.3390 -0.1723 0.2228 2815TIP3 H165019 6.339 6.519 0.574 -2.0300 -0.0545 0.3624 2815TIP3 H265020 6.350 6.375 0.619 1.5331 0.0068 -0.0510 2816TIP3 OH265021 4.024 2.116 11.889 -0.1802 -0.5841 0.1464 2816TIP3 H165022 3.982 2.034 11.865 -0.0683 -0.3854 -0.7736 2816TIP3 H265023 3.952 2.177 11.901 -0.5324 -1.5418 4.0714 2817TIP3 OH265024 8.122 8.524 10.069 0.2472 -0.2585 -0.0940 2817TIP3 H165025 8.170 8.544 10.150 -0.0608 -0.9083 0.2560 2817TIP3 H265026 8.092 8.434 10.081 -1.2536 0.2083 -0.2073 2818TIP3 OH265027 10.822 11.279 2.294 0.4158 0.7234 0.0447 2818TIP3 H165028 10.737 11.240 2.276 -0.1786 2.5556 -1.4726 2818TIP3 H265029 10.849 11.318 2.211 1.5323 2.3530 1.0960 2819TIP3 OH265030 4.046 0.925 3.415 0.8442 0.0363 -0.3933 2819TIP3 H165031 4.040 0.974 3.333 1.7434 0.3249 -0.2953 2819TIP3 H265032 4.079 0.839 3.389 0.7591 0.0003 -0.3816 2820TIP3 OH265033 7.766 1.225 10.920 0.0691 -0.3527 0.0411 2820TIP3 H165034 7.761 1.231 10.825 -0.1742 -0.3082 0.0576 2820TIP3 H265035 7.858 1.243 10.940 0.0974 -0.2555 -0.1764 2821TIP3 OH265036 6.920 10.169 2.638 -0.2973 -0.4400 0.8129 2821TIP3 H165037 6.932 10.263 2.623 0.8005 -0.8054 -0.8356 2821TIP3 H265038 6.915 10.161 2.733 1.3830 1.1012 1.0875 2822TIP3 OH265039 10.775 4.699 3.244 0.2458 -0.4387 0.3878 2822TIP3 H165040 10.857 4.652 3.256 0.3966 -0.8661 -1.8016 2822TIP3 H265041 10.798 4.791 3.255 1.1842 -0.5122 -0.7316 2823TIP3 OH265042 2.764 6.118 10.223 -0.7052 -0.0624 0.2087 2823TIP3 H165043 2.819 6.087 10.295 0.0234 0.9980 0.1317 2823TIP3 H265044 2.788 6.062 10.149 1.0914 1.0224 -0.1142 2824TIP3 OH265045 0.111 0.587 2.248 -0.4271 0.1688 -0.5532 2824TIP3 H165046 0.055 0.609 2.173 1.7638 0.7538 -2.1063 2824TIP3 H265047 0.199 0.582 2.211 0.4005 -2.2403 1.5161 2825TIP3 OH265048 1.636 2.988 1.831 0.0505 -0.0511 0.3076 2825TIP3 H165049 1.694 3.061 1.811 0.9049 -0.8756 -0.2895 2825TIP3 H265050 1.663 2.958 1.918 0.6498 -0.5427 -0.0412 2826TIP3 OH265051 6.062 9.815 10.702 -0.4064 -0.1907 0.3455 2826TIP3 H165052 6.104 9.799 10.787 -2.0165 -0.3960 1.1349 2826TIP3 H265053 6.087 9.905 10.680 2.1381 -0.9488 -0.2691 2827TIP3 OH265054 0.570 9.221 8.321 0.1782 0.1347 0.1685 2827TIP3 H165055 0.597 9.286 8.255 0.6743 1.9113 1.9947 2827TIP3 H265056 0.519 9.157 8.272 0.8018 1.1715 -1.9903 2828TIP3 OH265057 11.469 1.441 11.933 -0.1956 -0.4229 0.0117 2828TIP3 H165058 11.522 1.386 11.990 -0.0642 -0.5654 -0.2439 2828TIP3 H265059 11.506 1.528 11.941 1.1061 -0.8020 -1.3677 2829TIP3 OH265060 10.456 2.129 2.067 0.3081 -0.1180 -0.4921 2829TIP3 H165061 10.412 2.202 2.024 1.5516 0.3545 -1.0050 2829TIP3 H265062 10.396 2.103 2.138 -1.8836 -1.0155 -2.5261 2830TIP3 OH265063 5.901 0.619 11.891 -0.0300 0.2868 -0.1905 2830TIP3 H165064 5.854 0.593 11.812 1.3562 0.3356 -1.0779 2830TIP3 H265065 5.844 0.593 11.963 -1.2579 0.0862 -1.1957 2831TIP3 OH265066 3.628 10.328 10.940 -0.5552 -0.8822 -0.6339 2831TIP3 H165067 3.651 10.249 10.991 0.2764 -0.0397 0.3403 2831TIP3 H265068 3.588 10.386 11.005 -0.4155 -0.1818 -1.1751 2832TIP3 OH265069 6.508 8.772 10.373 -0.4159 0.5651 -0.4443 2832TIP3 H165070 6.496 8.699 10.312 0.2649 -0.1134 0.2113 2832TIP3 H265071 6.423 8.783 10.415 -1.3075 1.9372 -2.4341 2833TIP3 OH265072 7.470 9.499 11.340 0.1810 0.3667 0.0777 2833TIP3 H165073 7.429 9.413 11.340 -0.7862 0.7541 1.9708 2833TIP3 H265074 7.494 9.516 11.249 0.3241 -1.8432 -0.3395 2834TIP3 OH265075 9.295 6.982 12.725 0.1912 0.4335 0.1729 2834TIP3 H165076 9.333 7.004 12.810 0.7295 1.2612 -0.2730 2834TIP3 H265077 9.296 7.064 12.676 -0.5486 0.0704 -0.4733 2835TIP3 OH265078 11.418 6.549 11.329 -0.9102 0.6424 0.4336 2835TIP3 H165079 11.489 6.612 11.318 -0.2435 -0.1037 0.3532 2835TIP3 H265080 11.390 6.560 11.420 0.0843 0.1724 0.8147 2836TIP3 OH265081 9.676 3.598 1.896 0.0614 0.1794 -0.8002 2836TIP3 H165082 9.721 3.658 1.837 -0.6425 0.8262 -0.6985 2836TIP3 H265083 9.704 3.625 1.984 0.2925 -0.0996 -0.7881 2837TIP3 OH265084 4.987 11.563 4.680 -0.2327 -0.3996 -0.0205 2837TIP3 H165085 4.910 11.619 4.666 -0.3146 -0.6755 -0.7147 2837TIP3 H265086 4.950 11.478 4.702 -0.1119 -0.3099 0.5377 2838TIP3 OH265087 11.907 7.250 11.316 -0.6902 -1.0293 0.2388 2838TIP3 H165088 11.978 7.205 11.362 -0.2375 0.5090 1.1299 2838TIP3 H265089 11.858 7.294 11.386 -1.5104 -0.6949 -0.5235 2839TIP3 OH265090 5.057 0.611 12.889 0.8283 -0.0508 0.6680 2839TIP3 H165091 5.052 0.645 12.800 0.1819 -1.4037 0.1685 2839TIP3 H265092 5.014 0.526 12.886 2.2988 -0.9108 1.8936 2840TIP3 OH265093 4.676 2.900 10.239 -0.4768 -0.3908 -0.3034 2840TIP3 H165094 4.655 2.809 10.222 -1.5151 -0.4729 1.2991 2840TIP3 H265095 4.674 2.909 10.334 1.1115 0.9644 -0.3308 2841TIP3 OH265096 3.907 0.454 9.499 -0.0555 0.2385 0.1668 2841TIP3 H165097 3.932 0.367 9.469 -0.3973 -0.0307 0.6450 2841TIP3 H265098 3.847 0.486 9.431 1.0081 0.6103 -0.6286 2842TIP3 OH265099 6.179 10.174 11.129 -0.0327 -0.6654 -0.1173 2842TIP3 H165100 6.211 10.188 11.040 -0.4978 0.4637 -0.1260 2842TIP3 H265101 6.204 10.084 11.150 0.0442 -0.9632 -1.4000 2843TIP3 OH265102 6.989 3.310 2.253 -0.4124 -0.2361 -0.4986 2843TIP3 H165103 7.046 3.342 2.184 -2.2762 -0.1419 -2.0709 2843TIP3 H265104 6.999 3.214 2.251 -0.5207 -0.2371 -0.9481 2844TIP3 OH265105 4.210 9.350 0.863 0.5936 0.1836 -1.0841 2844TIP3 H165106 4.287 9.407 0.868 0.3694 0.5505 -1.7383 2844TIP3 H265107 4.135 9.410 0.865 0.3378 -0.1307 -1.1243 2845TIP3 OH265108 3.358 10.784 2.909 0.4176 -0.4664 0.3800 2845TIP3 H165109 3.383 10.870 2.875 0.9317 0.0382 1.9740 2845TIP3 H265110 3.429 10.760 2.967 0.4066 -2.1163 -0.2378 2846TIP3 OH265111 8.640 9.301 11.720 -0.2573 -0.0254 0.4390 2846TIP3 H165112 8.734 9.287 11.736 0.3879 2.7100 -0.3976 2846TIP3 H265113 8.596 9.252 11.789 1.8524 -0.3951 1.6000 2847TIP3 OH265114 9.158 3.577 0.788 -0.7720 0.5966 0.5212 2847TIP3 H165115 9.082 3.633 0.769 -0.5883 0.4937 -0.5736 2847TIP3 H265116 9.158 3.512 0.718 0.3660 0.6244 0.4762 2848TIP3 OH265117 0.589 8.385 11.408 -0.1276 -0.1890 0.4540 2848TIP3 H165118 0.508 8.396 11.457 -0.8159 -1.5515 -0.3104 2848TIP3 H265119 0.610 8.292 11.417 2.0095 0.3456 1.6136 2849TIP3 OH265120 0.167 11.669 0.255 -0.0030 -0.2159 -0.8963 2849TIP3 H165121 0.076 11.639 0.261 0.4713 -1.8363 -1.4255 2849TIP3 H265122 0.218 11.599 0.295 1.0057 0.9158 -0.1101 2850TIP3 OH265123 1.833 4.248 12.092 0.1151 -0.2314 0.2345 2850TIP3 H165124 1.825 4.341 12.111 -0.1391 -0.4909 1.5143 2850TIP3 H265125 1.926 4.229 12.102 0.1909 -0.0829 -0.1888 2851TIP3 OH265126 4.807 6.016 10.419 0.2199 -0.0857 0.3620 2851TIP3 H165127 4.757 5.964 10.356 0.7226 -0.5019 0.3038 2851TIP3 H265128 4.759 6.099 10.425 -0.0383 -0.1867 -0.2771 2852TIP3 OH265129 10.797 5.509 12.282 -0.6003 0.5352 -0.4453 2852TIP3 H165130 10.752 5.431 12.314 -0.8584 0.7773 -0.2054 2852TIP3 H265131 10.739 5.581 12.307 -0.5178 0.7768 -0.9519 2853TIP3 OH265132 1.381 3.811 11.534 -0.4408 0.3516 -0.4791 2853TIP3 H165133 1.419 3.878 11.477 1.3388 0.7255 1.0280 2853TIP3 H265134 1.420 3.729 11.505 0.2746 0.5092 0.0017 2854TIP3 OH265135 3.956 9.695 2.089 -0.0811 0.0731 -0.3268 2854TIP3 H165136 3.890 9.628 2.104 -0.1355 -0.2791 -2.0035 2854TIP3 H265137 4.033 9.664 2.137 -0.8288 0.0362 0.8873 2855TIP3 OH265138 5.201 7.506 4.285 -0.5169 0.5159 -0.3698 2855TIP3 H165139 5.119 7.468 4.317 1.3074 -1.5339 2.3072 2855TIP3 H265140 5.231 7.562 4.357 0.4565 1.2040 -1.2856 2856TIP3 OH265141 3.884 6.070 0.353 -0.5803 -0.1136 0.0602 2856TIP3 H165142 3.789 6.064 0.342 -0.4486 -2.6465 -0.2451 2856TIP3 H265143 3.899 6.044 0.444 -0.1909 0.7801 0.2648 2857TIP3 OH265144 2.900 6.483 10.848 -0.7010 0.4149 0.5857 2857TIP3 H165145 2.947 6.478 10.764 -1.2383 -0.5668 0.3314 2857TIP3 H265146 2.892 6.392 10.876 -2.2846 0.5766 0.7213 2858TIP3 OH265147 2.564 0.714 1.478 0.1494 0.5169 0.0937 2858TIP3 H165148 2.472 0.731 1.455 0.5571 1.4082 -0.9508 2858TIP3 H265149 2.559 0.645 1.543 -1.2862 0.6952 0.2206 2859TIP3 OH265150 4.247 7.153 2.035 -0.7435 0.0060 -0.1617 2859TIP3 H165151 4.300 7.134 1.957 -1.0823 -1.8615 0.0254 2859TIP3 H265152 4.311 7.184 2.100 -0.0824 -0.7655 -0.4221 2860TIP3 OH265153 10.719 2.830 0.681 -0.1393 -0.3288 0.1936 2860TIP3 H165154 10.653 2.773 0.640 1.4317 -1.7212 -0.4841 2860TIP3 H265155 10.802 2.785 0.667 0.4963 -2.1058 6.6373 2861TIP3 OH265156 1.747 8.373 10.538 0.5960 0.0927 -0.6267 2861TIP3 H165157 1.756 8.353 10.445 1.3325 1.4071 -0.8746 2861TIP3 H265158 1.722 8.466 10.540 2.5065 0.6448 0.4860 2862TIP3 OH265159 8.393 1.534 11.110 -0.5748 -0.1531 -0.0608 2862TIP3 H165160 8.363 1.446 11.089 -0.5767 -0.0755 -0.3904 2862TIP3 H265161 8.415 1.573 11.025 -0.6790 0.2020 0.0731 2863TIP3 OH265162 8.732 6.640 4.008 -0.3554 0.0629 0.0165 2863TIP3 H165163 8.676 6.718 4.003 1.0054 1.0765 0.1248 2863TIP3 H265164 8.808 6.667 4.059 0.9878 -0.8049 -1.4097 2864TIP3 OH265165 0.406 10.564 11.905 -0.2147 0.1931 -0.1683 2864TIP3 H165166 0.430 10.472 11.919 -2.2152 -0.2997 0.4515 2864TIP3 H265167 0.426 10.580 11.813 0.3834 -0.7907 -0.2307 2865TIP3 OH265168 8.452 1.137 9.848 -0.0980 0.1198 -0.0453 2865TIP3 H165169 8.491 1.134 9.936 1.6092 1.0157 -0.7357 2865TIP3 H265170 8.476 1.223 9.814 -0.9181 -0.1414 -1.3422 2866TIP3 OH265171 5.430 9.052 0.876 0.2613 0.2800 0.0561 2866TIP3 H165172 5.380 9.095 0.807 1.6526 0.2533 -1.0240 2866TIP3 H265173 5.436 8.960 0.847 0.7169 0.2361 0.2698 2867TIP3 OH265174 1.583 0.763 0.256 0.5311 -0.0242 -0.8087 2867TIP3 H165175 1.664 0.729 0.294 0.4348 1.4316 0.8047 2867TIP3 H265176 1.550 0.691 0.202 0.8091 -2.1297 1.6654 2868TIP3 OH265177 6.786 2.559 2.311 0.0033 -0.2665 0.1286 2868TIP3 H165178 6.764 2.476 2.354 -0.2755 -0.4234 -0.3132 2868TIP3 H265179 6.739 2.556 2.228 -1.3337 1.0533 0.7963 2869TIP3 OH265180 1.505 3.574 11.460 0.5045 -0.7588 0.0549 2869TIP3 H165181 1.546 3.625 11.389 0.7867 0.4747 1.0747 2869TIP3 H265182 1.545 3.488 11.452 0.4616 -0.6834 -1.3460 2870TIP3 OH265183 9.981 0.849 10.832 0.4106 0.0636 0.8742 2870TIP3 H165184 9.900 0.824 10.877 -0.1451 1.8411 0.9400 2870TIP3 H265185 10.035 0.771 10.835 -2.4525 -2.3068 -1.9311 2871TIP3 OH265186 3.866 3.166 8.682 0.2426 -0.3316 -0.5221 2871TIP3 H165187 3.846 3.116 8.603 -0.7876 -1.1006 0.1919 2871TIP3 H265188 3.922 3.108 8.733 -0.2135 -0.4017 -0.0923 2872TIP3 OH265189 1.817 9.092 10.410 0.6472 0.4321 0.1578 2872TIP3 H165190 1.786 9.081 10.500 1.7671 -2.6159 0.2898 2872TIP3 H265191 1.747 9.056 10.356 1.2386 -0.6128 0.0561 2873TIP3 OH265192 9.850 1.874 11.826 -0.2093 0.0320 0.1234 2873TIP3 H165193 9.944 1.861 11.810 -0.2341 0.4660 -0.4103 2873TIP3 H265194 9.811 1.788 11.812 0.0936 -0.1234 0.2217 2874TIP3 OH265195 6.219 2.799 3.297 -0.2690 0.1430 -0.2409 2874TIP3 H165196 6.201 2.835 3.210 -0.9483 0.7704 0.1496 2874TIP3 H265197 6.201 2.871 3.357 0.3349 -0.2405 0.4201 2875TIP3 OH265198 5.008 4.654 2.691 -0.2503 -0.2918 0.5844 2875TIP3 H165199 5.092 4.643 2.646 -0.0742 0.5110 0.7113 2875TIP3 H265200 5.022 4.727 2.751 -1.4388 0.7844 -0.3995 2876TIP3 OH265201 7.909 11.594 11.186 -0.2251 0.1394 0.5326 2876TIP3 H165202 7.839 11.539 11.152 -1.2332 2.2807 -1.0950 2876TIP3 H265203 7.984 11.536 11.194 -1.2315 -1.4547 -1.0674 2877TIP3 OH265204 3.066 10.755 2.930 -0.5723 -0.5022 -0.0490 2877TIP3 H165205 2.974 10.750 2.904 -0.2329 2.1143 -2.1251 2877TIP3 H265206 3.112 10.699 2.866 -0.5568 -0.6571 0.0955 2878TIP3 OH265207 8.015 0.101 2.579 0.2986 -0.2250 -0.4308 2878TIP3 H165208 8.068 0.085 2.501 -0.6461 -0.4927 -1.0407 2878TIP3 H265209 8.041 0.189 2.609 0.1959 0.1613 -1.4421 2879TIP3 OH265210 8.360 11.665 3.207 0.4500 0.1086 -0.2880 2879TIP3 H165211 8.400 11.683 3.122 -0.2699 -0.3899 -0.7412 2879TIP3 H265212 8.429 11.686 3.271 0.3625 2.3706 -0.8563 2880TIP3 OH265213 1.671 3.930 0.847 0.0316 -0.8795 0.5195 2880TIP3 H165214 1.680 3.980 0.928 1.0172 0.1638 -0.2000 2880TIP3 H265215 1.638 3.994 0.783 -1.1175 -1.7794 0.1708 2881TIP3 OH265216 6.288 3.834 9.800 0.1670 0.2039 0.1806 2881TIP3 H165217 6.220 3.860 9.862 -1.2236 0.4872 -1.4084 2881TIP3 H265218 6.262 3.747 9.770 1.0138 -0.0813 0.2227 2882TIP3 OH265219 1.396 2.796 2.946 -0.0575 -0.0087 0.2161 2882TIP3 H165220 1.446 2.737 2.889 0.7513 -1.3978 2.2445 2882TIP3 H265221 1.304 2.771 2.931 0.1594 -0.5240 -0.2985 2883TIP3 OH265222 1.577 8.803 10.282 0.0525 -0.3075 0.1547 2883TIP3 H165223 1.589 8.733 10.217 0.9507 0.1658 -0.2082 2883TIP3 H265224 1.543 8.877 10.232 3.8820 1.2019 -0.5508 2884TIP3 OH265225 8.960 11.611 3.353 -0.0578 -0.4246 0.0006 2884TIP3 H165226 8.873 11.581 3.325 0.7692 -1.2476 -1.7945 2884TIP3 H265227 9.016 11.596 3.278 1.0083 3.1923 -0.1156 2885TIP3 OH265228 5.788 10.401 0.080 0.6608 -0.8792 -0.1348 2885TIP3 H165229 5.855 10.354 0.030 1.8470 0.8494 -0.3042 2885TIP3 H265230 5.765 10.475 0.024 -1.0111 -1.1354 0.1784 2886TIP3 OH265231 5.503 0.517 1.460 0.0471 1.1727 0.0054 2886TIP3 H165232 5.465 0.547 1.377 -0.7879 -0.6198 -0.2896 2886TIP3 H265233 5.480 0.425 1.465 1.2383 0.9297 1.6141 2887TIP3 OH265234 4.881 11.453 9.285 -0.1574 -0.5338 -0.0676 2887TIP3 H165235 4.913 11.412 9.365 1.4373 -1.3619 -1.0785 2887TIP3 H265236 4.821 11.388 9.247 0.4383 -0.8963 -0.4059 2888TIP3 OH265237 0.284 4.326 3.308 0.4074 -0.0345 0.2621 2888TIP3 H165238 0.188 4.320 3.308 0.2136 1.8012 -1.4404 2888TIP3 H265239 0.311 4.284 3.389 -1.6365 -2.9669 -0.4025 2889TIP3 OH265240 0.850 0.890 1.392 -0.1254 -0.0330 0.0735 2889TIP3 H165241 0.782 0.844 1.342 0.4143 -0.9595 0.1673 2889TIP3 H265242 0.886 0.823 1.450 0.9924 0.3967 -0.1045 2890TIP3 OH265243 0.372 3.163 10.969 0.4639 -0.5567 -0.2180 2890TIP3 H165244 0.438 3.094 10.963 -1.4573 -2.5074 0.0003 2890TIP3 H265245 0.294 3.120 11.003 -1.4933 1.2377 -2.0988 2891TIP3 OH265246 10.975 3.075 1.298 0.3210 0.1374 -0.0906 2891TIP3 H165247 10.969 3.136 1.372 -1.1910 -0.1291 0.0463 2891TIP3 H265248 10.949 2.990 1.334 -0.7566 0.0674 -0.9788 2892TIP3 OH265249 6.497 10.099 10.194 -0.1513 0.0407 0.0335 2892TIP3 H165250 6.402 10.091 10.194 -0.1151 -0.5124 -0.6992 2892TIP3 H265251 6.527 10.028 10.137 0.7280 -0.1104 0.6584 2893TIP3 OH265252 6.153 10.415 1.984 0.5165 -0.0415 -0.0454 2893TIP3 H165253 6.130 10.408 2.076 -0.0452 0.5686 -0.1332 2893TIP3 H265254 6.085 10.366 1.938 0.9218 -0.5396 -0.1293 2894TIP3 OH265255 0.652 2.089 12.508 -0.2399 -0.1120 0.6105 2894TIP3 H165256 0.686 2.114 12.423 0.7439 -1.4142 0.5795 2894TIP3 H265257 0.676 2.160 12.567 0.6852 -0.0388 0.1502 2895TIP3 OH265258 4.255 8.425 1.784 0.3967 0.2176 -0.4535 2895TIP3 H165259 4.169 8.447 1.820 0.8861 0.9025 0.3417 2895TIP3 H265260 4.244 8.338 1.745 -1.1393 1.0842 -2.0769 2896TIP3 OH265261 5.797 3.961 9.617 -0.8597 0.3559 1.0460 2896TIP3 H165262 5.845 3.878 9.620 -1.6850 -0.1898 0.0373 2896TIP3 H265263 5.863 4.028 9.630 0.2285 -0.3560 -0.5140 2897TIP3 OH265264 1.454 8.041 9.728 0.5933 -0.0260 0.3900 2897TIP3 H165265 1.380 7.980 9.724 -0.2895 0.9937 0.8354 2897TIP3 H265266 1.478 8.043 9.821 -0.4012 1.4661 0.6440 2898TIP3 OH265267 2.142 2.695 2.757 -0.2314 -0.2623 -0.2542 2898TIP3 H165268 2.136 2.625 2.692 0.5699 -1.2803 0.7021 2898TIP3 H265269 2.236 2.701 2.777 -0.1884 1.6220 -0.8337 2899TIP3 OH265270 3.400 0.775 11.797 -0.7316 0.6682 -0.3234 2899TIP3 H165271 3.390 0.755 11.704 0.1002 2.0336 -0.7372 2899TIP3 H265272 3.405 0.689 11.840 -2.2653 0.0097 -1.3752 2900TIP3 OH265273 10.707 3.109 9.662 0.9852 0.0613 0.4458 2900TIP3 H165274 10.696 3.160 9.582 -1.0383 0.4166 0.9181 2900TIP3 H265275 10.762 3.164 9.718 1.5545 0.2591 -0.2887 2901TIP3 OH265276 1.367 1.934 10.233 0.0120 0.7110 0.8282 2901TIP3 H165277 1.448 1.915 10.279 0.8629 2.4847 0.1624 2901TIP3 H265278 1.342 1.851 10.192 1.3072 0.0568 1.3169 2902TIP3 OH265279 6.200 11.511 9.138 0.2070 0.1940 -0.4219 2902TIP3 H165280 6.232 11.575 9.202 0.5087 -0.0309 -0.3472 2902TIP3 H265281 6.110 11.538 9.120 0.6934 1.3370 -1.2618 2903TIP3 OH265282 5.649 3.374 12.635 -0.8409 0.4020 -0.1550 2903TIP3 H165283 5.680 3.311 12.569 0.1477 1.2776 -0.5658 2903TIP3 H265284 5.717 3.374 12.702 -1.8464 -0.4824 0.8946 2904TIP3 OH265285 4.776 7.798 1.191 0.0492 0.2675 0.7290 2904TIP3 H165286 4.696 7.772 1.237 -0.0770 1.6464 1.3458 2904TIP3 H265287 4.846 7.780 1.254 0.0839 0.3073 0.7019 2905TIP3 OH265288 5.252 3.142 11.438 0.8210 -0.3722 -0.4360 2905TIP3 H165289 5.169 3.178 11.406 0.5894 -1.2734 -0.8800 2905TIP3 H265290 5.230 3.054 11.469 0.9161 0.5903 2.7589 2906TIP3 OH265291 6.020 4.779 11.574 0.4177 0.1094 0.1531 2906TIP3 H165292 6.114 4.794 11.567 -0.0107 2.4384 -3.1167 2906TIP3 H265293 5.988 4.786 11.484 -2.6120 -3.3895 0.7105 2907TIP3 OH265294 4.709 2.072 0.580 0.2874 -0.5041 -0.2319 2907TIP3 H165295 4.702 2.040 0.670 1.1810 -1.9295 -0.6504 2907TIP3 H265296 4.786 2.129 0.580 0.9272 -1.3644 -0.3331 2908TIP3 OH265297 11.237 7.326 1.334 -0.5523 -0.3940 0.3187 2908TIP3 H165298 11.230 7.412 1.376 -1.8983 -2.1945 4.1896 2908TIP3 H265299 11.328 7.321 1.306 1.0518 0.5370 4.5818 2909TIP3 OH265300 2.275 0.126 9.759 -0.2926 -0.4674 -0.1195 2909TIP3 H165301 2.331 0.092 9.689 -0.2776 1.9560 -1.4187 2909TIP3 H265302 2.331 0.126 9.837 1.1198 0.6408 -1.0857 2910TIP3 OH265303 1.533 7.541 12.135 -0.0183 0.1955 0.2185 2910TIP3 H165304 1.498 7.467 12.183 -1.5762 1.6006 1.3557 2910TIP3 H265305 1.625 7.547 12.162 0.0065 -1.0218 0.4334 2911TIP3 OH265306 4.877 2.920 2.244 0.3635 0.3195 -0.4317 2911TIP3 H165307 4.820 2.896 2.171 -1.6116 1.2380 0.7217 2911TIP3 H265308 4.868 3.015 2.251 -0.4064 0.1400 1.6595 2912TIP3 OH265309 5.546 1.503 2.161 -0.1428 0.0040 -0.2108 2912TIP3 H165310 5.468 1.451 2.182 0.3871 -0.7992 -0.2143 2912TIP3 H265311 5.576 1.469 2.076 0.7630 -0.3492 0.2415 2913TIP3 OH265312 2.574 2.945 4.254 -0.3120 0.8358 0.0909 2913TIP3 H165313 2.567 2.865 4.306 1.0171 -0.3581 -1.4611 2913TIP3 H265314 2.663 2.977 4.270 -1.1101 2.5851 1.4095 2914TIP3 OH265315 11.695 2.464 12.260 -0.9864 0.1050 -0.0074 2914TIP3 H165316 11.635 2.514 12.205 -0.5750 0.8229 0.1848 2914TIP3 H265317 11.752 2.418 12.198 1.2345 2.9747 -0.3076 2915TIP3 OH265318 1.135 9.419 9.624 0.1602 -0.4128 0.3723 2915TIP3 H165319 1.162 9.331 9.598 0.7844 -0.2342 0.3892 2915TIP3 H265320 1.070 9.444 9.559 -1.1053 -1.4372 1.2006 2916TIP3 OH265321 6.710 7.682 9.471 0.7228 0.1890 0.3562 2916TIP3 H165322 6.742 7.669 9.382 -2.7172 0.0162 -1.0169 2916TIP3 H265323 6.694 7.593 9.504 -0.7216 0.2790 -0.0261 2917TIP3 OH265324 6.042 1.361 10.423 -0.2663 -0.4437 -0.3959 2917TIP3 H165325 6.033 1.404 10.508 0.5175 -0.6932 -0.1811 2917TIP3 H265326 6.133 1.330 10.421 -0.7842 -2.0440 -0.5610 2918TIP3 OH265327 9.276 8.347 1.054 -0.7051 -0.0462 0.1750 2918TIP3 H165328 9.308 8.309 1.136 0.0002 1.5407 0.6781 2918TIP3 H265329 9.217 8.417 1.081 0.3629 1.2086 -0.6071 2919TIP3 OH265330 0.090 8.046 3.532 -0.0330 0.1850 -0.5812 2919TIP3 H165331 0.180 8.029 3.505 0.2406 -2.7851 1.6569 2919TIP3 H265332 0.091 8.035 3.627 -2.4902 1.6123 -0.3069 2920TIP3 OH265333 5.199 10.095 9.540 -0.6978 -0.5235 0.0885 2920TIP3 H165334 5.137 10.109 9.469 0.0250 1.1261 -0.2791 2920TIP3 H265335 5.160 10.139 9.616 0.3410 1.3286 -0.3687 2921TIP3 OH265336 0.130 0.492 4.700 0.0084 0.5767 0.0743 2921TIP3 H165337 0.180 0.515 4.778 -0.8651 0.2273 0.7612 2921TIP3 H265338 0.048 0.539 4.709 -0.9174 -1.0042 0.4094 2922TIP3 OH265339 -0.007 9.173 3.624 -0.1831 -0.4973 0.3355 2922TIP3 H165340 0.055 9.147 3.556 -1.1281 -1.2600 -0.2538 2922TIP3 H265341 -0.019 9.267 3.611 -0.4032 -0.6443 -0.6053 2923TIP3 OH265342 0.986 0.055 9.593 0.6390 -0.6402 0.4653 2923TIP3 H165343 0.914 0.005 9.630 0.1004 -2.0178 -2.2415 2923TIP3 H265344 1.017 0.003 9.519 0.7655 2.4539 -1.8737 2924TIP3 OH265345 5.319 11.576 10.525 -0.0865 -0.2252 -0.0776 2924TIP3 H165346 5.324 11.493 10.478 -1.1462 0.2056 -1.0203 2924TIP3 H265347 5.317 11.642 10.455 1.2404 0.6370 0.6593 2925TIP3 OH265348 5.540 4.009 9.050 -0.0531 -0.3071 0.4532 2925TIP3 H165349 5.523 3.983 8.959 -1.1847 -1.4875 0.9799 2925TIP3 H265350 5.582 3.932 9.089 -0.5308 -0.1916 1.2094 2926TIP3 OH265351 4.762 5.326 10.375 -0.1047 -0.8945 -0.3243 2926TIP3 H165352 4.777 5.403 10.431 0.8322 -1.2266 -0.0988 2926TIP3 H265353 4.673 5.298 10.396 -0.7427 0.5597 -0.9428 2927TIP3 OH265354 10.550 2.377 0.571 -0.1348 0.5466 0.2361 2927TIP3 H165355 10.554 2.403 0.663 -0.3887 1.7123 -0.0530 2927TIP3 H265356 10.640 2.356 0.548 0.0948 1.1663 0.5222 2928TIP3 OH265357 2.780 8.808 1.733 -0.0116 -0.1462 -0.4704 2928TIP3 H165358 2.808 8.893 1.698 0.9909 -0.0905 0.3969 2928TIP3 H265359 2.844 8.746 1.697 -0.1413 -0.3847 -0.2909 2929TIP3 OH265360 5.592 2.572 10.824 0.6241 -0.2069 0.1401 2929TIP3 H165361 5.567 2.535 10.740 0.4106 0.2275 0.0138 2929TIP3 H265362 5.568 2.504 10.888 -0.1189 -0.1304 -0.0512 2930TIP3 OH265363 2.335 5.206 2.834 0.1406 0.1937 0.0407 2930TIP3 H165364 2.303 5.134 2.780 1.0328 0.2460 -0.5769 2930TIP3 H265365 2.372 5.268 2.772 0.8538 0.4288 0.6762 2931TIP3 OH265366 1.459 2.130 12.627 0.0410 -0.4675 -0.0096 2931TIP3 H165367 1.551 2.132 12.602 0.1848 -1.7598 0.3183 2931TIP3 H265368 1.461 2.117 12.722 -0.4863 0.7048 0.1744 2932TIP3 OH265369 11.718 6.255 2.398 0.4913 0.7030 -0.2505 2932TIP3 H165370 11.727 6.344 2.363 0.9301 0.1010 -1.7738 2932TIP3 H265371 11.759 6.259 2.484 -0.6010 2.2610 0.2525 2933TIP3 OH265372 1.336 11.788 1.771 -0.2361 -0.2220 0.9634 2933TIP3 H165373 1.380 11.716 1.725 -1.5920 0.2116 -1.1275 2933TIP3 H265374 1.249 11.792 1.733 -0.2049 2.5633 0.9307 2934TIP3 OH265375 8.529 2.110 10.487 0.7167 0.1872 -0.4770 2934TIP3 H165376 8.455 2.162 10.456 0.2368 0.3501 0.8788 2934TIP3 H265377 8.576 2.168 10.548 0.1656 -0.9303 1.0660 2935TIP3 OH265378 8.276 3.427 2.329 0.0439 -0.6034 -0.1617 2935TIP3 H165379 8.215 3.483 2.377 -0.0773 -1.4681 0.7320 2935TIP3 H265380 8.362 3.466 2.346 -0.1417 -0.0256 -0.5071 2936TIP3 OH265381 0.901 0.473 3.642 0.7248 0.8549 -0.3385 2936TIP3 H165382 0.900 0.403 3.577 -2.0444 0.4428 0.0090 2936TIP3 H265383 0.885 0.429 3.725 1.4856 1.6702 0.2687 2937TIP3 OH265384 4.434 2.969 1.390 -0.6341 0.2220 -0.6630 2937TIP3 H165385 4.377 2.902 1.426 0.2027 0.0519 0.4105 2937TIP3 H265386 4.496 2.921 1.334 0.0536 0.0532 0.2168 2938TIP3 OH265387 1.575 1.610 3.523 0.7359 -0.2591 0.0543 2938TIP3 H165388 1.516 1.535 3.516 1.1869 -0.6083 -0.0387 2938TIP3 H265389 1.532 1.680 3.474 -0.7300 0.2074 1.9165 2939TIP3 OH265390 0.892 7.739 11.949 -0.1380 -0.0798 0.2159 2939TIP3 H165391 0.898 7.679 11.875 0.1982 0.8101 -0.4974 2939TIP3 H265392 0.878 7.682 12.025 -0.8127 -0.9824 -0.5624 2940TIP3 OH265393 7.343 5.675 11.113 0.1715 -0.4102 0.4636 2940TIP3 H165394 7.408 5.708 11.175 -0.3676 1.3168 0.1373 2940TIP3 H265395 7.273 5.639 11.168 1.2630 -2.1479 0.8180 2941TIP3 OH265396 2.405 4.199 12.379 0.5307 0.2628 0.0926 2941TIP3 H165397 2.335 4.243 12.428 1.1235 0.4774 0.7539 2941TIP3 H265398 2.463 4.163 12.446 0.0632 -1.5639 -0.4146 2942TIP3 OH265399 9.350 1.257 4.165 -1.0209 -0.1282 -0.0590 2942TIP3 H165400 9.315 1.295 4.245 -0.6642 -0.7792 0.4181 2942TIP3 H265401 9.273 1.234 4.113 -1.2580 0.0785 0.2005 2943TIP3 OH265402 1.952 10.555 10.122 -0.0143 0.0166 0.1212 2943TIP3 H165403 1.914 10.563 10.034 -0.6447 -2.3549 0.1174 2943TIP3 H265404 1.948 10.462 10.142 0.0918 0.4943 2.7114 2944TIP3 OH265405 2.038 9.900 0.125 -0.8258 -0.2584 0.7765 2944TIP3 H165406 2.020 9.888 0.218 1.0658 -1.6255 1.0054 2944TIP3 H265407 2.120 9.948 0.122 -0.3231 -1.1432 -0.1790 2945TIP3 OH265408 3.437 10.316 9.278 -0.0584 0.6468 0.9553 2945TIP3 H165409 3.346 10.334 9.299 0.1816 1.7444 1.1369 2945TIP3 H265410 3.434 10.259 9.201 -0.8869 0.6378 0.9901 2946TIP3 OH265411 7.782 8.322 11.121 1.2938 0.3966 -0.6572 2946TIP3 H165412 7.818 8.405 11.150 2.3705 0.1043 -1.1330 2946TIP3 H265413 7.751 8.279 11.201 -1.0626 2.0356 -0.5737 2947TIP3 OH265414 5.219 1.677 4.458 0.1025 0.3081 0.1119 2947TIP3 H165415 5.164 1.634 4.524 1.4100 -0.6020 0.6466 2947TIP3 H265416 5.308 1.649 4.479 0.6462 0.7076 -1.5299 2948TIP3 OH265417 1.358 3.761 0.281 0.6424 0.2768 -0.3939 2948TIP3 H165418 1.350 3.677 0.236 3.0135 0.5661 -1.5530 2948TIP3 H265419 1.358 3.825 0.210 -0.0281 1.1720 0.3997 2949TIP3 OH265420 7.687 9.825 9.663 0.1144 0.6725 0.5323 2949TIP3 H165421 7.694 9.793 9.573 3.0885 -0.0404 0.9253 2949TIP3 H265422 7.670 9.919 9.654 -0.9895 0.3895 -0.7039 2950TIP3 OH265423 7.418 5.009 9.968 0.2217 -0.8175 0.0408 2950TIP3 H165424 7.325 5.006 9.988 0.2643 2.5725 1.3806 2950TIP3 H265425 7.431 5.094 9.928 2.9925 -0.4278 1.5221 2951TIP3 OH265426 2.314 1.331 1.341 0.4535 -0.1391 -0.1262 2951TIP3 H165427 2.283 1.335 1.251 0.9269 -0.6214 -0.3133 2951TIP3 H265428 2.405 1.300 1.335 0.9223 1.0641 0.4250 2952TIP3 OH265429 10.744 9.555 3.443 -0.4202 -0.0396 0.4469 2952TIP3 H165430 10.803 9.513 3.505 -0.0433 0.6965 0.5954 2952TIP3 H265431 10.657 9.529 3.471 -0.1707 -1.4156 0.0282 2953TIP3 OH265432 10.535 1.999 0.470 -0.1992 -0.0346 0.2541 2953TIP3 H165433 10.631 2.000 0.459 -0.3180 -2.0360 -1.8050 2953TIP3 H265434 10.522 1.959 0.556 0.8070 -0.3503 0.2808 2954TIP3 OH265435 10.196 8.892 12.279 0.1148 -0.1855 -0.2455 2954TIP3 H165436 10.116 8.945 12.277 -0.6923 -1.2999 0.7900 2954TIP3 H265437 10.267 8.954 12.260 -0.7777 1.2625 0.9664 2955TIP3 OH265438 0.744 1.030 8.850 -0.2053 -0.5640 -0.0808 2955TIP3 H165439 0.775 0.942 8.830 -0.2391 -0.3895 -0.9427 2955TIP3 H265440 0.742 1.074 8.765 0.0100 0.3317 0.3697 2956TIP3 OH265441 4.261 3.315 11.399 -0.5811 -0.0940 0.0725 2956TIP3 H165442 4.182 3.266 11.422 -0.5939 0.2831 0.8405 2956TIP3 H265443 4.278 3.371 11.474 -0.3529 0.8272 -0.6454 2957TIP3 OH265444 5.466 10.572 3.007 -0.1676 -0.3388 0.3849 2957TIP3 H165445 5.431 10.637 2.946 -0.0959 -0.2273 0.4618 2957TIP3 H265446 5.393 10.512 3.023 -1.2644 1.4167 2.6818 2958TIP3 OH265447 3.184 5.690 3.994 0.1199 0.4620 -0.1524 2958TIP3 H165448 3.181 5.595 4.002 -0.7320 0.4141 -0.9213 2958TIP3 H265449 3.274 5.709 3.968 1.4935 0.2259 3.7296 2959TIP3 OH265450 0.932 3.437 9.358 0.0529 0.3870 -0.0663 2959TIP3 H165451 1.024 3.417 9.338 -0.3611 -0.2002 -1.5805 2959TIP3 H265452 0.893 3.454 9.272 -1.4948 -0.4638 0.4307 2960TIP3 OH265453 0.582 2.018 8.529 0.1401 0.2534 0.0942 2960TIP3 H165454 0.619 2.044 8.445 1.4571 -2.2499 -0.1904 2960TIP3 H265455 0.492 1.994 8.509 0.4133 -0.2139 -0.5955 2961TIP3 OH265456 8.413 8.544 2.545 0.4192 0.7073 -1.3109 2961TIP3 H165457 8.494 8.521 2.589 -1.0563 0.3554 1.4823 2961TIP3 H265458 8.422 8.508 2.456 2.7427 -0.4597 -0.6773 2962TIP3 OH265459 11.357 9.263 8.612 0.0548 -0.3250 0.0152 2962TIP3 H165460 11.284 9.221 8.566 -0.5444 -0.3391 0.9500 2962TIP3 H265461 11.331 9.262 8.704 0.4344 1.3147 0.1640 2963TIP3 OH265462 6.523 3.328 1.657 0.0891 0.1740 0.0868 2963TIP3 H165463 6.539 3.420 1.635 1.6924 -0.0035 0.4343 2963TIP3 H265464 6.561 3.317 1.744 0.0462 -0.8641 -0.0171 2964TIP3 OH265465 7.890 11.502 7.801 -0.3383 0.1293 -0.1381 2964TIP3 H165466 7.957 11.506 7.733 -0.7993 1.2029 -0.5531 2964TIP3 H265467 7.916 11.570 7.863 -1.9109 1.7454 -1.1591 2965TIP3 OH265468 1.244 2.094 9.933 0.1512 -0.0835 -0.0499 2965TIP3 H165469 1.203 2.038 9.867 0.7492 -0.0319 -0.4758 2965TIP3 H265470 1.315 2.040 9.968 -0.3819 -0.2385 0.8039 2966TIP3 OH265471 0.213 7.082 4.207 -0.3563 -0.3180 -0.0508 2966TIP3 H165472 0.178 7.007 4.159 1.3449 -0.4478 -1.2089 2966TIP3 H265473 0.308 7.077 4.192 0.1043 0.4315 2.2485 2967TIP3 OH265474 2.503 11.564 12.595 0.6081 -0.1338 -0.1300 2967TIP3 H165475 2.458 11.494 12.641 -0.2997 0.2454 -0.4195 2967TIP3 H265476 2.495 11.640 12.652 0.7580 -0.0311 -0.2441 2968TIP3 OH265477 6.459 1.477 12.395 0.2332 -0.2005 0.3692 2968TIP3 H165478 6.386 1.423 12.426 -2.6505 2.5216 -1.0547 2968TIP3 H265479 6.511 1.418 12.340 -1.9800 -1.8586 -0.0781 2969TIP3 OH265480 5.195 4.877 3.829 0.3309 -0.1003 0.9639 2969TIP3 H165481 5.215 4.880 3.923 -0.4454 -0.8777 1.1695 2969TIP3 H265482 5.190 4.784 3.809 2.2994 0.0204 -0.2768 2970TIP3 OH265483 10.264 11.696 12.369 -0.4743 0.2129 -0.5969 2970TIP3 H165484 10.340 11.641 12.348 -0.7650 0.4302 -2.4321 2970TIP3 H265485 10.271 11.770 12.309 -2.2712 0.0937 -1.0102 2971TIP3 OH265486 8.557 5.994 1.203 0.0835 0.0367 0.8485 2971TIP3 H165487 8.602 6.041 1.274 -0.0646 -0.7679 1.5005 2971TIP3 H265488 8.464 6.005 1.222 0.0470 -0.7321 1.1738 2972TIP3 OH265489 10.928 4.039 10.800 -1.0166 -0.2739 -0.3398 2972TIP3 H165490 10.962 4.126 10.819 -3.3500 0.8829 -1.0434 2972TIP3 H265491 10.993 3.999 10.742 1.0820 0.1344 1.5661 2973TIP3 OH265492 8.598 2.583 2.523 0.6140 0.1147 -0.1909 2973TIP3 H165493 8.554 2.654 2.569 -0.8159 0.4024 -1.8748 2973TIP3 H265494 8.648 2.626 2.454 2.0980 -0.3553 0.5357 2974TIP3 OH265495 7.397 2.921 1.039 0.4530 -0.7998 0.1027 2974TIP3 H165496 7.377 2.829 1.057 1.2882 -0.9094 0.5207 2974TIP3 H265497 7.428 2.956 1.122 0.7630 -0.3142 -0.2099 2975TIP3 OH265498 10.262 4.657 0.412 0.6818 0.2512 -0.2833 2975TIP3 H165499 10.276 4.626 0.323 -1.1450 0.8386 -0.8130 2975TIP3 H265500 10.190 4.720 0.405 0.9370 0.8016 1.5112 2976TIP3 OH265501 3.827 2.091 1.072 0.4934 0.6615 0.3485 2976TIP3 H165502 3.863 2.124 0.990 -2.1472 -1.3748 -1.7900 2976TIP3 H265503 3.768 2.160 1.102 -0.5374 0.3827 -0.9500 2977TIP3 OH265504 2.569 11.890 9.982 0.2337 -0.5622 0.6739 2977TIP3 H165505 2.503 11.835 10.024 -1.1043 0.0601 -0.5236 2977TIP3 H265506 2.541 11.980 10.002 1.3003 -0.2949 0.9943 2978TIP3 OH265507 3.923 10.239 9.350 -0.0326 0.1340 0.3940 2978TIP3 H165508 3.971 10.157 9.356 1.0651 0.4095 -2.6998 2978TIP3 H265509 3.846 10.217 9.297 0.2845 1.0596 -0.4772 2979TIP3 OH265510 1.332 5.920 2.372 -0.2598 0.0890 0.7126 2979TIP3 H165511 1.266 5.857 2.401 -1.9465 1.7398 0.6092 2979TIP3 H265512 1.346 5.898 2.280 0.3077 -1.0579 1.0466 2980TIP3 OH265513 4.995 7.218 1.913 0.2136 -0.6457 0.2293 2980TIP3 H165514 4.936 7.261 1.851 2.4132 -0.0903 -1.6653 2980TIP3 H265515 5.032 7.145 1.864 1.7965 -0.3784 0.9469 2981TIP3 OH265516 8.810 8.815 0.797 -0.1539 0.2543 -0.1258 2981TIP3 H165517 8.868 8.870 0.744 0.2947 0.0036 0.0911 2981TIP3 H265518 8.830 8.726 0.769 0.4898 0.0745 0.8274 2982TIP3 OH265519 9.520 9.494 11.068 -0.3419 0.1560 0.1789 2982TIP3 H165520 9.462 9.456 11.134 -0.1949 0.1443 0.3001 2982TIP3 H265521 9.573 9.557 11.115 0.0150 -0.1141 0.1459 2983TIP3 OH265522 7.397 4.098 10.130 0.6018 0.4850 0.2164 2983TIP3 H165523 7.490 4.089 10.110 -0.1332 -2.9653 -2.5429 2983TIP3 H265524 7.357 4.126 10.048 -1.0468 -0.4189 0.6652 2984TIP3 OH265525 9.890 5.656 9.828 -0.7600 -0.3838 0.5092 2984TIP3 H165526 9.874 5.748 9.847 0.5532 -0.2757 1.2771 2984TIP3 H265527 9.957 5.657 9.760 -0.0019 -0.7418 1.2286 2985TIP3 OH265528 7.783 4.159 11.501 0.1069 -0.1182 -0.0228 2985TIP3 H165529 7.755 4.222 11.434 -0.0895 -0.0423 0.1288 2985TIP3 H265530 7.715 4.091 11.499 1.2898 -1.3157 -1.5108 2986TIP3 OH265531 10.716 6.896 2.656 0.1884 -0.1662 -0.0209 2986TIP3 H165532 10.763 6.825 2.613 0.8583 1.1175 -1.4941 2986TIP3 H265533 10.681 6.949 2.585 -3.0081 -0.6774 1.0015 2987TIP3 OH265534 5.760 1.743 0.451 -0.3661 -0.1934 -0.0865 2987TIP3 H165535 5.700 1.744 0.525 -0.0177 -0.9616 0.2143 2987TIP3 H265536 5.713 1.697 0.382 -0.9361 1.0656 -0.5770 2988TIP3 OH265537 1.835 0.818 0.497 0.0849 0.4738 0.8076 2988TIP3 H165538 1.920 0.804 0.457 -1.8904 0.3721 -4.0572 2988TIP3 H265539 1.793 0.732 0.496 -1.1388 1.0472 0.0731 2989TIP3 OH265540 9.710 2.904 1.392 0.8899 -0.0859 0.0546 2989TIP3 H165541 9.683 2.915 1.484 1.2236 -0.2716 0.1758 2989TIP3 H265542 9.640 2.946 1.342 1.2384 0.9905 0.4396 2990TIP3 OH265543 11.823 7.863 8.894 -0.2582 -0.1773 0.2183 2990TIP3 H165544 11.776 7.845 8.813 1.8866 2.6740 -1.8673 2990TIP3 H265545 11.759 7.908 8.949 -1.3125 -0.7675 -0.4788 2991TIP3 OH265546 7.498 3.356 12.242 -0.0431 -0.5258 0.8509 2991TIP3 H165547 7.538 3.389 12.162 1.1638 0.6180 1.8647 2991TIP3 H265548 7.456 3.274 12.217 1.0295 -0.6161 -0.7613 2992TIP3 OH265549 0.411 7.323 1.802 -0.2305 -0.0357 -0.1567 2992TIP3 H165550 0.439 7.399 1.853 0.7884 -1.8182 2.1959 2992TIP3 H265551 0.487 7.264 1.806 -0.9702 -1.1700 -1.9158 2993TIP3 OH265552 6.044 8.528 8.911 -0.6518 -0.4442 0.0643 2993TIP3 H165553 6.005 8.579 8.981 0.2354 -0.6151 0.6981 2993TIP3 H265554 6.104 8.589 8.868 -0.5847 -0.5719 -0.0241 2994TIP3 OH265555 6.734 5.306 1.699 0.2374 0.0348 0.4738 2994TIP3 H165556 6.733 5.331 1.791 -1.2958 1.1735 0.1636 2994TIP3 H265557 6.676 5.368 1.655 0.3585 -0.9360 -1.1555 2995TIP3 OH265558 0.778 4.063 2.432 0.3362 0.1619 -0.1387 2995TIP3 H165559 0.795 4.127 2.501 -0.3503 -0.1562 0.3430 2995TIP3 H265560 0.831 3.987 2.455 2.7084 1.1937 -1.7656 2996TIP3 OH265561 2.188 8.057 3.862 0.0697 0.1436 -0.6642 2996TIP3 H165562 2.223 8.144 3.883 -1.9271 0.5948 1.1438 2996TIP3 H265563 2.094 8.064 3.878 -0.2942 -2.1060 -1.4287 2997TIP3 OH265564 4.332 6.429 10.983 0.4245 0.1711 0.3439 2997TIP3 H165565 4.373 6.357 10.935 0.9725 0.4849 0.3313 2997TIP3 H265566 4.277 6.473 10.919 1.2132 0.6363 -0.0251 2998TIP3 OH265567 7.112 9.452 10.651 0.4684 0.2791 0.1901 2998TIP3 H165568 7.019 9.430 10.651 0.0460 1.9549 -0.0529 2998TIP3 H265569 7.130 9.482 10.740 0.4772 1.0813 -0.0740 2999TIP3 OH265570 10.040 2.603 4.036 0.1502 0.1008 0.9414 2999TIP3 H165571 10.094 2.678 4.013 0.0371 0.0840 0.6151 2999TIP3 H265572 9.997 2.629 4.117 -0.4057 0.6591 0.4789 3000TIP3 OH265573 7.876 2.848 12.331 -0.0440 -0.6803 -0.2940 3000TIP3 H165574 7.783 2.827 12.323 0.1502 -2.1201 0.7869 3000TIP3 H265575 7.906 2.796 12.406 0.9013 2.2919 1.5680 3001TIP3 OH265576 8.572 10.296 0.800 0.9749 -0.3133 -0.0630 3001TIP3 H165577 8.643 10.338 0.848 2.4182 -0.7842 -1.6973 3001TIP3 H265578 8.495 10.350 0.818 1.6428 0.0344 2.0030 3002TIP3 OH265579 2.884 9.728 12.784 -0.0965 -0.3703 -0.2588 3002TIP3 H165580 2.939 9.656 12.813 -2.5478 -1.9612 0.7785 3002TIP3 H265581 2.909 9.801 12.841 1.3531 -0.8356 -0.2637 3003TIP3 OH265582 9.550 9.358 10.295 -0.4061 -0.5334 0.3100 3003TIP3 H165583 9.480 9.293 10.305 -0.2770 -0.5176 1.4191 3003TIP3 H265584 9.630 9.312 10.320 -0.1932 -0.1875 0.2734 3004TIP3 OH265585 1.434 6.657 2.461 0.2807 0.2434 0.1337 3004TIP3 H165586 1.458 6.749 2.476 -0.0671 0.1478 1.3752 3004TIP3 H265587 1.499 6.607 2.510 0.0451 -0.1529 0.0434 3005TIP3 OH265588 4.167 2.999 1.190 0.5933 -0.6609 -0.4306 3005TIP3 H165589 4.204 2.917 1.158 -0.2357 -0.6733 -1.3914 3005TIP3 H265590 4.241 3.059 1.194 0.9730 -1.0882 -0.9454 3006TIP3 OH265591 8.599 6.611 11.210 -0.2878 0.1931 0.6560 3006TIP3 H165592 8.673 6.652 11.256 0.8459 -1.2446 0.1851 3006TIP3 H265593 8.611 6.637 11.119 0.4363 -1.0858 0.3536 3007TIP3 OH265594 11.610 2.112 3.665 -0.0940 0.3400 0.4723 3007TIP3 H165595 11.639 2.030 3.625 -2.0635 -0.2040 0.0447 3007TIP3 H265596 11.529 2.089 3.710 -0.2158 1.8873 1.0944 3008TIP3 OH265597 2.454 7.265 3.592 -0.0623 -0.1586 0.3840 3008TIP3 H165598 2.515 7.227 3.656 -0.6639 0.1127 1.1287 3008TIP3 H265599 2.455 7.203 3.519 0.8298 -0.3429 0.5434 3009TIP3 OH265600 9.497 8.245 0.903 0.5916 -0.0189 0.1155 3009TIP3 H165601 9.405 8.262 0.924 0.7403 0.4724 0.3644 3009TIP3 H265602 9.540 8.236 0.988 0.6045 -1.2117 0.0052 3010TIP3 OH265603 8.652 0.228 2.591 -0.0428 0.2358 -0.4862 3010TIP3 H165604 8.559 0.211 2.573 -0.4601 2.2521 -0.5280 3010TIP3 H265605 8.657 0.323 2.598 2.2042 0.2357 -1.3943 3011TIP3 OH265606 5.612 7.889 0.446 0.1693 -0.5956 0.6420 3011TIP3 H165607 5.629 7.806 0.402 -0.5279 -0.3895 -0.0279 3011TIP3 H265608 5.695 7.912 0.487 0.6888 -1.0370 -0.1492 3012TIP3 OH265609 5.476 10.191 9.044 0.2618 0.0311 0.1652 3012TIP3 H165610 5.476 10.119 8.980 -2.8502 0.9384 -1.0602 3012TIP3 H265611 5.439 10.152 9.123 -2.2982 0.3461 -0.7741 3013TIP3 OH265612 4.473 2.075 1.258 -0.0636 -0.5412 0.4713 3013TIP3 H165613 4.503 2.166 1.258 1.5922 -1.0547 -0.3085 3013TIP3 H265614 4.377 2.082 1.261 0.0233 1.2154 0.4320 3014TIP3 OH265615 7.353 5.814 2.182 -0.2304 0.1869 -0.0931 3014TIP3 H165616 7.263 5.780 2.186 -0.4636 0.9366 2.1059 3014TIP3 H265617 7.379 5.825 2.273 1.1281 2.5400 -0.6842 3015TIP3 OH265618 2.085 2.084 10.439 0.1438 -0.2236 0.0795 3015TIP3 H165619 2.049 2.023 10.503 -1.3089 2.5978 2.1776 3015TIP3 H265620 2.029 2.076 10.363 -0.6458 -0.7985 0.7090 3016TIP3 OH265621 8.260 3.725 5.071 0.4120 0.1673 0.2747 3016TIP3 H165622 8.166 3.709 5.069 0.3728 0.2617 1.1452 3016TIP3 H265623 8.299 3.643 5.039 -0.0138 1.0481 -2.8544 3017TIP3 OH265624 11.840 7.454 2.748 0.7278 0.3006 -0.1029 3017TIP3 H165625 11.904 7.474 2.680 1.4278 -0.1908 0.4024 3017TIP3 H265626 11.819 7.539 2.788 0.5182 0.5520 -0.7437 3018TIP3 OH265627 4.538 5.427 12.443 -0.8754 -0.2488 -0.0671 3018TIP3 H165628 4.560 5.492 12.510 1.1855 0.0706 -0.9576 3018TIP3 H265629 4.467 5.467 12.392 -0.5833 0.7064 0.2492 3019TIP3 OH265630 10.951 4.584 12.276 0.1939 -0.0247 1.2602 3019TIP3 H165631 10.905 4.507 12.307 -0.1847 0.5694 2.2450 3019TIP3 H265632 11.043 4.558 12.274 0.0406 -0.5767 1.3118 3020TIP3 OH265633 10.094 11.364 1.283 -0.0670 -0.3845 -0.0337 3020TIP3 H165634 10.179 11.329 1.257 0.4703 1.0681 -0.3199 3020TIP3 H265635 10.113 11.452 1.315 -1.4327 -0.1277 0.1335 3021TIP3 OH265636 5.426 4.799 1.847 0.2313 -0.4748 0.0318 3021TIP3 H165637 5.394 4.889 1.844 -0.8322 -0.8105 0.5990 3021TIP3 H265638 5.436 4.774 1.755 0.6414 0.2563 -0.1246 3022TIP3 OH265639 3.191 6.290 9.431 -0.0841 -0.0753 -0.2627 3022TIP3 H165640 3.249 6.362 9.456 -0.8336 -0.1428 1.9540 3022TIP3 H265641 3.237 6.245 9.360 1.2237 1.5359 -0.4856 3023TIP3 OH265642 8.602 9.388 10.796 0.1573 -0.3739 0.0254 3023TIP3 H165643 8.646 9.402 10.712 -0.4058 0.3122 -0.1654 3023TIP3 H265644 8.515 9.425 10.784 0.4721 0.8566 1.3071 3024TIP3 OH265645 8.455 4.420 9.858 -0.2444 -0.2078 -0.3157 3024TIP3 H165646 8.418 4.336 9.830 -0.8565 0.2244 -0.8141 3024TIP3 H265647 8.525 4.395 9.919 0.4471 -1.1236 -1.4381 3025TIP3 OH265648 10.046 6.555 3.147 -0.1463 -0.4614 -0.0851 3025TIP3 H165649 10.013 6.483 3.200 -0.7951 -0.0706 0.0602 3025TIP3 H265650 10.092 6.513 3.074 -0.0039 -1.0077 0.3158 3026TIP3 OH265651 10.584 2.995 2.790 -0.0853 0.3158 0.1219 3026TIP3 H165652 10.585 3.090 2.778 0.2813 0.2093 -0.7570 3026TIP3 H265653 10.661 2.976 2.843 -0.5657 0.5777 0.9346 3027TIP3 OH265654 3.259 1.453 8.475 -0.1920 -0.1254 0.0729 3027TIP3 H165655 3.305 1.534 8.496 0.2893 -0.1066 -0.9961 3027TIP3 H265656 3.205 1.476 8.399 -1.5247 -0.3047 0.9376 3028TIP3 OH265657 4.847 8.470 11.613 0.2569 -0.2719 0.3415 3028TIP3 H165658 4.818 8.534 11.548 2.2250 0.4193 0.0652 3028TIP3 H265659 4.804 8.388 11.587 -1.5279 0.7015 0.1196 3029TIP3 OH265660 10.074 9.544 12.069 -0.2294 -0.7301 0.7209 3029TIP3 H165661 10.057 9.566 11.977 1.2930 0.0999 0.6012 3029TIP3 H265662 9.987 9.540 12.109 -0.8626 -0.0075 -0.5130 3030TIP3 OH265663 2.123 6.452 12.797 0.1232 0.1672 0.2713 3030TIP3 H165664 2.087 6.511 12.863 0.2304 0.4785 0.0521 3030TIP3 H265665 2.117 6.501 12.715 -3.6672 -1.6098 -0.7080 3031TIP3 OH265666 4.602 1.104 8.856 0.7434 -0.2992 0.0127 3031TIP3 H165667 4.696 1.114 8.840 1.1238 -1.1359 1.5587 3031TIP3 H265668 4.567 1.076 8.772 2.0422 -0.9174 -0.3611 3032TIP3 OH265669 4.521 8.443 9.259 -0.7064 0.0967 0.1462 3032TIP3 H165670 4.463 8.389 9.311 -0.1883 -0.0206 0.6116 3032TIP3 H265671 4.517 8.405 9.171 2.7989 -3.4328 1.2213 3033TIP3 OH265672 2.015 1.483 0.319 -0.2122 0.0210 0.3294 3033TIP3 H165673 2.048 1.402 0.278 1.4341 0.4309 0.7765 3033TIP3 H265674 2.048 1.553 0.262 -2.8364 0.3832 -0.8826 3034TIP3 OH265675 3.652 0.693 11.548 0.0414 -0.5779 -0.5641 3034TIP3 H165676 3.600 0.773 11.542 1.6801 0.6429 0.7554 3034TIP3 H265677 3.695 0.686 11.462 2.7786 2.0979 0.4202 3035TIP3 OH265678 1.669 5.002 4.175 0.2941 -0.3386 0.1621 3035TIP3 H165679 1.721 5.048 4.108 0.8686 -3.7330 -1.9687 3035TIP3 H265680 1.582 4.993 4.135 -0.0567 -0.4119 0.9190 3036TIP3 OH265681 1.161 9.611 4.066 0.3994 0.0800 0.0292 3036TIP3 H165682 1.160 9.628 4.160 0.3865 0.9039 -0.1147 3036TIP3 H265683 1.163 9.515 4.059 1.8799 0.0249 0.8633 3037TIP3 OH265684 1.584 3.053 4.556 -0.0194 -0.5762 -0.4542 3037TIP3 H165685 1.586 3.037 4.461 -1.5888 1.7821 -0.9681 3037TIP3 H265686 1.676 3.058 4.581 0.4856 1.1792 -2.3585 3038TIP3 OH265687 5.740 2.546 7.950 0.5168 -0.2108 0.3182 3038TIP3 H165688 5.687 2.519 8.025 0.6041 -0.8935 0.1415 3038TIP3 H265689 5.697 2.505 7.875 -0.7617 2.0598 -0.3160 3039TIP3 OH265690 0.031 2.143 12.395 -0.3171 0.2668 0.1470 3039TIP3 H165691 0.114 2.118 12.435 0.1604 1.1307 -0.2561 3039TIP3 H265692 -0.001 2.063 12.353 1.1031 0.2691 -1.0307 3040TIP3 OH265693 5.926 5.554 11.229 -0.4863 -0.7678 0.0307 3040TIP3 H165694 5.965 5.552 11.142 1.0983 1.0412 0.6298 3040TIP3 H265695 5.832 5.557 11.213 -0.2171 -0.1442 -1.6274 3041TIP3 OH265696 8.991 4.672 10.929 0.0856 0.1360 -0.1799 3041TIP3 H165697 9.041 4.754 10.928 -0.9770 0.8031 0.1161 3041TIP3 H265698 9.042 4.614 10.986 0.6075 0.7440 -0.0106 3042TIP3 OH265699 9.990 5.336 11.226 0.1902 0.3527 0.1960 3042TIP3 H165700 10.000 5.243 11.245 1.2028 0.5227 0.5617 3042TIP3 H265701 9.965 5.375 11.310 -3.0745 0.0543 -0.5247 3043TIP3 OH265702 4.003 11.106 3.948 0.0941 0.3372 0.2138 3043TIP3 H165703 4.082 11.084 3.998 -0.7800 -2.8178 0.4262 3043TIP3 H265704 3.968 11.021 3.920 -2.2334 1.7322 -1.4651 3044TIP3 OH265705 5.186 8.465 1.336 0.5050 -0.2072 0.3023 3044TIP3 H165706 5.167 8.371 1.337 -0.5883 -0.0018 0.2087 3044TIP3 H265707 5.245 8.477 1.262 -0.3688 -0.6472 -0.4822 3045TIP3 OH265708 4.468 10.730 3.032 -0.3015 0.2404 0.4451 3045TIP3 H165709 4.468 10.816 2.989 0.8674 0.0155 -0.0308 3045TIP3 H265710 4.550 10.689 3.004 -1.0211 -1.1928 0.3732 3046TIP3 OH265711 8.158 11.225 9.177 -0.2110 0.0700 -0.3864 3046TIP3 H165712 8.166 11.132 9.156 -1.5676 -0.5323 1.5467 3046TIP3 H265713 8.177 11.270 9.094 1.9419 -1.8271 -1.0159 3047TIP3 OH265714 3.278 11.141 1.060 -0.7353 0.1214 -0.0226 3047TIP3 H165715 3.183 11.133 1.066 -0.8724 0.7960 -1.0181 3047TIP3 H265716 3.292 11.203 0.988 0.4759 -1.4346 -1.2030 3048TIP3 OH265717 9.932 0.748 0.041 -0.3066 -0.2096 0.0957 3048TIP3 H165718 10.005 0.786 0.089 -1.2982 0.6345 1.0103 3048TIP3 H265719 9.971 0.682 -0.015 0.9174 -1.3848 2.2214 3049TIP3 OH265720 11.723 11.373 10.113 -0.7060 -0.0571 0.2130 3049TIP3 H165721 11.680 11.288 10.123 0.3152 -0.4979 0.9666 3049TIP3 H265722 11.786 11.361 10.042 0.1532 -0.2276 0.9962 3050TIP3 OH265723 6.657 10.760 0.926 -0.4189 0.2854 -0.7589 3050TIP3 H165724 6.730 10.821 0.916 -0.3145 0.0413 -1.5888 3050TIP3 H265725 6.591 10.791 0.864 -0.4421 -0.3169 -1.0508 3051TIP3 OH265726 9.502 3.668 3.492 0.2216 0.2667 -0.7072 3051TIP3 H165727 9.466 3.588 3.529 1.7180 -1.3092 -2.4452 3051TIP3 H265728 9.433 3.701 3.434 0.4848 -1.2231 -1.9359 3052TIP3 OH265729 6.266 1.227 0.744 0.0665 0.0128 0.0096 3052TIP3 H165730 6.335 1.222 0.810 -0.2580 2.0317 0.5528 3052TIP3 H265731 6.306 1.272 0.670 -0.3811 0.3028 -0.0593 3053TIP3 OH265732 8.262 6.039 0.350 0.6541 0.2061 -0.3765 3053TIP3 H165733 8.245 6.073 0.437 -1.4809 -0.0323 -0.6559 3053TIP3 H265734 8.249 5.945 0.358 -0.1534 0.2526 -1.0800 3054TIP3 OH265735 5.374 0.244 12.363 -0.2032 -0.1815 0.1163 3054TIP3 H165736 5.440 0.311 12.380 -0.3243 -0.2578 0.8961 3054TIP3 H265737 5.425 0.163 12.353 -0.2090 -0.3272 1.2087 3055TIP3 OH265738 0.122 7.575 4.032 -0.3131 0.0828 0.0730 3055TIP3 H165739 0.145 7.535 3.949 0.5677 -0.0383 0.3661 3055TIP3 H265740 0.027 7.563 4.039 -0.5596 0.9652 -1.3556 3056TIP3 OH265741 11.367 7.763 9.747 0.1572 0.2928 0.4380 3056TIP3 H165742 11.402 7.771 9.658 -1.0813 -2.2310 -0.3627 3056TIP3 H265743 11.312 7.841 9.757 0.3965 0.6822 -0.9638 3057TIP3 OH265744 8.606 2.802 3.418 0.5446 0.1420 -0.0635 3057TIP3 H165745 8.607 2.713 3.452 -0.7496 0.0334 -0.2493 3057TIP3 H265746 8.528 2.805 3.362 1.5417 0.8894 -1.4517 3058TIP3 OH265747 10.081 9.007 9.336 -0.3320 -0.6924 0.4742 3058TIP3 H165748 9.988 8.987 9.350 -0.0220 -1.0847 2.1458 3058TIP3 H265749 10.099 9.078 9.397 0.8397 -1.6714 1.2953 3059TIP3 OH265750 1.574 4.249 8.794 0.3377 0.5607 0.7230 3059TIP3 H165751 1.635 4.312 8.833 1.1836 0.5794 -0.5704 3059TIP3 H265752 1.513 4.302 8.744 -0.1358 0.4695 1.1962 3060TIP3 OH265753 9.437 6.956 11.527 -0.3817 -0.2826 0.0002 3060TIP3 H165754 9.362 7.013 11.508 -2.2076 -2.4539 0.3460 3060TIP3 H265755 9.414 6.873 11.486 2.3837 -0.7241 -0.8221 3061TIP3 OH265756 7.878 9.172 10.054 0.5334 -0.3261 -0.0932 3061TIP3 H165757 7.824 9.239 10.096 0.2593 -0.4907 -0.1844 3061TIP3 H265758 7.968 9.205 10.064 0.6252 -1.0024 1.8255 3062TIP3 OH265759 10.367 0.553 9.658 -0.2370 0.3049 0.8404 3062TIP3 H165760 10.379 0.473 9.606 3.3009 -0.5143 2.6089 3062TIP3 H265761 10.414 0.620 9.608 -1.1527 0.7257 0.5370 3063TIP3 OH265762 0.111 7.463 2.560 0.7385 0.2164 0.5345 3063TIP3 H165763 0.167 7.527 2.604 1.9287 -1.2914 1.3023 3063TIP3 H265764 0.164 7.429 2.489 -0.3371 0.9123 -0.6649 3064TIP3 OH265765 0.404 2.278 8.668 -0.5809 -0.1994 -0.2921 3064TIP3 H165766 0.473 2.285 8.734 -0.5782 -1.0362 -0.1963 3064TIP3 H265767 0.450 2.277 8.585 -0.4717 -0.6473 -0.2325 3065TIP3 OH265768 10.685 7.903 0.388 -0.3414 0.7794 0.1140 3065TIP3 H165769 10.689 7.894 0.483 1.1790 -1.0438 -0.0714 3065TIP3 H265770 10.605 7.954 0.372 -1.9188 -0.8203 2.2532 3066TIP3 OH265771 1.940 1.340 10.538 -0.0654 -0.7736 -0.3339 3066TIP3 H165772 2.035 1.333 10.527 -0.1121 -0.0036 -1.4818 3066TIP3 H265773 1.929 1.400 10.612 0.3837 0.4977 -1.2569 3067TIP3 OH265774 4.927 4.420 11.769 -0.3250 -0.2896 -0.4555 3067TIP3 H165775 4.838 4.411 11.803 0.3981 -1.1160 1.3407 3067TIP3 H265776 4.924 4.500 11.716 -2.0342 -0.0886 -0.1188 3068TIP3 OH265777 2.917 1.450 8.045 -0.3328 0.2493 -0.3125 3068TIP3 H165778 2.905 1.544 8.058 1.3827 0.1590 3.1777 3068TIP3 H265779 2.854 1.410 8.105 1.4369 -0.6393 1.0695 3069TIP3 OH265780 9.101 3.397 9.141 0.1964 -0.6395 -0.3860 3069TIP3 H165781 9.025 3.345 9.165 -0.1407 -0.7079 -1.5548 3069TIP3 H265782 9.113 3.458 9.214 -0.6194 -1.0138 0.0698 3070TIP3 OH265783 11.894 5.609 12.385 -0.1978 0.0472 0.3472 3070TIP3 H165784 11.825 5.654 12.336 -0.0045 -0.1110 -0.0755 3070TIP3 H265785 11.944 5.680 12.425 -0.6226 0.1608 0.6792 3071TIP3 OH265786 1.327 9.698 11.382 -0.4461 -0.0267 -0.0961 3071TIP3 H165787 1.418 9.670 11.389 -0.7286 -0.7738 0.9349 3071TIP3 H265788 1.296 9.658 11.301 0.2794 0.6822 -0.7394 3072TIP3 OH265789 11.598 11.757 2.610 -0.0502 -0.5318 -0.1476 3072TIP3 H165790 11.598 11.827 2.545 -0.3309 -0.1218 0.2864 3072TIP3 H265791 11.531 11.696 2.578 -0.9193 0.1713 0.2710 3073TIP3 OH265792 11.379 3.984 12.830 -0.3150 0.3404 0.2121 3073TIP3 H165793 11.350 3.935 12.753 0.1354 0.1664 0.1507 3073TIP3 H265794 11.336 3.941 12.904 1.6579 -1.4857 0.3940 3074TIP3 OH265795 5.225 1.324 0.512 -0.1231 0.3503 0.1909 3074TIP3 H165796 5.252 1.289 0.427 -1.3466 1.0466 -0.5213 3074TIP3 H265797 5.222 1.247 0.570 0.0655 -0.2410 -0.5661 3075TIP3 OH265798 3.279 9.760 10.885 -0.3363 0.0406 -0.5914 3075TIP3 H165799 3.306 9.849 10.907 0.3762 -0.2944 -0.0876 3075TIP3 H265800 3.336 9.703 10.937 -1.5574 -0.7086 -0.0257 3076TIP3 OH265801 11.762 10.928 3.059 0.6857 0.0705 -0.3669 3076TIP3 H165802 11.855 10.908 3.060 0.5350 -0.6430 0.4234 3076TIP3 H265803 11.754 11.012 3.103 1.0789 0.7744 -1.5919 3077TIP3 OH265804 2.234 3.324 11.255 0.3869 -0.0597 -0.0577 3077TIP3 H165805 2.322 3.361 11.257 0.4493 -0.2342 0.4767 3077TIP3 H265806 2.177 3.398 11.231 0.7398 -0.0821 -1.0282 3078TIP3 OH265807 5.386 3.306 12.699 0.2788 -0.1152 0.1072 3078TIP3 H165808 5.479 3.332 12.700 -0.0601 1.2318 1.6688 3078TIP3 H265809 5.380 3.241 12.630 2.3964 -0.2121 -0.0565 3079TIP3 OH265810 6.372 2.125 11.663 -0.0223 0.0587 0.7910 3079TIP3 H165811 6.324 2.166 11.734 0.8425 2.5693 0.0329 3079TIP3 H265812 6.306 2.079 11.612 -1.2855 1.5367 1.0333 3080TIP3 OH265813 10.221 1.424 12.037 -0.1574 -0.3919 0.1134 3080TIP3 H165814 10.295 1.484 12.033 -0.4957 -0.0019 -0.5951 3080TIP3 H265815 10.244 1.362 12.106 0.9629 -0.4527 -0.2869 3081TIP3 OH265816 9.062 4.494 5.198 -0.0561 0.0691 -0.0801 3081TIP3 H165817 9.146 4.478 5.242 -1.1378 1.5428 2.8432 3081TIP3 H265818 9.042 4.411 5.155 1.7855 -1.1209 1.1663 3082TIP3 OH265819 2.009 4.130 1.207 0.3529 0.0829 0.4577 3082TIP3 H165820 2.069 4.191 1.164 -1.5165 1.5462 -0.2202 3082TIP3 H265821 1.985 4.174 1.289 0.6846 -0.8003 1.0455 3083TIP3 OH265822 6.261 7.998 9.907 0.2143 0.9736 0.6725 3083TIP3 H165823 6.296 8.028 9.824 0.1784 -0.1775 0.2336 3083TIP3 H265824 6.232 8.079 9.951 0.8686 1.6521 -0.1200 3084TIP3 OH265825 6.958 10.393 1.711 -0.1102 -0.3295 -0.1348 3084TIP3 H165826 6.932 10.471 1.758 0.4897 0.2573 -0.7523 3084TIP3 H265827 7.013 10.425 1.639 -2.0040 -1.0440 -2.0116 3085TIP3 OH265828 8.190 11.149 11.477 0.0424 0.7126 0.1102 3085TIP3 H165829 8.152 11.145 11.390 -0.3266 -1.3738 0.3070 3085TIP3 H265830 8.267 11.206 11.468 -0.7292 1.5934 -1.2395 3086TIP3 OH265831 2.283 10.606 0.553 -0.1960 0.4066 0.1805 3086TIP3 H165832 2.369 10.589 0.592 -0.0478 -0.3667 -0.4652 3086TIP3 H265833 2.228 10.631 0.628 0.6120 1.0459 0.5789 3087TIP3 OH265834 10.243 2.581 8.796 0.3955 -0.0142 -0.5791 3087TIP3 H165835 10.313 2.605 8.857 1.0271 -1.3025 -0.7518 3087TIP3 H265836 10.189 2.518 8.845 -0.2253 0.4267 -0.6928 3088TIP3 OH265837 2.148 0.572 4.653 -0.0167 -0.0722 0.1251 3088TIP3 H165838 2.105 0.624 4.585 0.7721 -0.2495 -0.5344 3088TIP3 H265839 2.111 0.485 4.644 0.6338 -0.2903 -0.6163 3089TIP3 OH265840 1.234 3.547 1.486 -0.1612 0.2689 -0.1442 3089TIP3 H165841 1.154 3.579 1.444 -0.1006 -0.8561 -1.1746 3089TIP3 H265842 1.304 3.570 1.425 0.3888 1.6504 0.9617 3090TIP3 OH265843 7.589 9.572 12.011 -0.3944 -0.2840 -0.3914 3090TIP3 H165844 7.681 9.580 11.985 0.2499 -1.6983 1.3203 3090TIP3 H265845 7.561 9.662 12.028 1.0424 0.0576 0.2704 3091TIP3 OH265846 10.781 9.505 0.756 0.0715 0.1362 0.0126 3091TIP3 H165847 10.856 9.477 0.808 -0.1467 1.0680 0.8560 3091TIP3 H265848 10.740 9.574 0.808 -2.1009 -1.1806 0.1624 3092TIP3 OH265849 2.259 3.632 10.472 -0.1210 -0.2316 0.1941 3092TIP3 H165850 2.291 3.584 10.549 0.1490 -1.1067 -0.4457 3092TIP3 H265851 2.187 3.578 10.439 -0.6334 0.4511 0.1816 3093TIP3 OH265852 2.826 7.276 1.322 -0.1933 0.0145 0.3221 3093TIP3 H165853 2.744 7.240 1.287 0.3658 -0.6156 -0.3791 3093TIP3 H265854 2.881 7.199 1.337 -0.4485 0.2284 2.7982 3094TIP3 OH265855 7.817 1.008 2.404 0.3706 -0.0119 0.0106 3094TIP3 H165856 7.726 1.034 2.419 -0.2985 -1.3718 -1.3693 3094TIP3 H265857 7.835 0.944 2.472 -0.3444 -1.0704 -0.7559 3095TIP3 OH265858 2.948 8.164 2.509 -0.2530 -0.2933 -0.2239 3095TIP3 H165859 2.904 8.099 2.454 -0.3223 -1.2130 0.8792 3095TIP3 H265860 3.039 8.134 2.514 0.0304 0.4441 -0.7914 3096TIP3 OH265861 1.746 2.670 8.675 0.6379 0.0727 0.7388 3096TIP3 H165862 1.748 2.740 8.610 -1.1401 -0.7951 -0.3401 3096TIP3 H265863 1.823 2.616 8.656 -0.4954 -0.8526 -1.5138 3097TIP3 OH265864 2.247 8.647 9.420 0.1736 0.1105 -0.3965 3097TIP3 H165865 2.341 8.655 9.432 0.4680 -1.7600 -1.1258 3097TIP3 H265866 2.237 8.586 9.347 -1.6000 -1.0235 0.7122 3098TIP3 OH265867 2.866 5.100 1.493 -0.0538 0.1332 -0.9150 3098TIP3 H165868 2.828 5.053 1.419 0.7604 -1.1391 -0.5756 3098TIP3 H265869 2.826 5.060 1.570 -0.1918 0.7908 -0.6388 3099TIP3 OH265870 8.953 6.465 3.526 -0.0887 -0.1188 -0.3910 3099TIP3 H165871 8.956 6.503 3.614 -1.6096 -3.5233 1.3243 3099TIP3 H265872 8.871 6.497 3.488 -0.8367 -0.7946 0.6049 3100TIP3 OH265873 0.944 7.744 3.119 -0.7857 0.0527 -0.0621 3100TIP3 H165874 0.891 7.798 3.061 -1.9347 0.0017 0.9149 3100TIP3 H265875 1.013 7.802 3.150 -0.6877 0.3227 -0.7556 3101TIP3 OH265876 6.927 9.822 9.883 0.5579 0.0193 -0.3063 3101TIP3 H165877 6.979 9.858 9.811 -1.5738 -0.2670 -2.0985 3101TIP3 H265878 6.970 9.739 9.905 0.3419 -0.7069 -2.4114 3102TIP3 OH265879 11.821 9.752 2.540 0.6975 -0.4119 0.0801 3102TIP3 H165880 11.911 9.781 2.523 0.6897 -1.5576 -2.4012 3102TIP3 H265881 11.811 9.673 2.488 -1.0630 -1.6558 2.1449 3103TIP3 OH265882 1.695 2.584 12.293 -0.4601 -0.0549 -0.9897 3103TIP3 H165883 1.691 2.676 12.321 -0.5942 -0.3864 0.1281 3103TIP3 H265884 1.603 2.557 12.285 -0.4541 0.2703 -2.6628 3104TIP3 OH265885 6.527 2.492 12.720 -0.1054 0.3286 -0.7461 3104TIP3 H165886 6.540 2.571 12.772 1.2821 1.0248 -2.0754 3104TIP3 H265887 6.432 2.480 12.717 -0.2889 -0.5653 3.0534 3105TIP3 OH265888 1.029 5.709 12.549 0.7006 -0.2934 0.3980 3105TIP3 H165889 0.965 5.688 12.481 0.5549 -0.2207 0.5128 3105TIP3 H265890 1.107 5.738 12.500 0.8901 -1.0458 0.2410 3106TIP3 OH265891 10.784 7.215 8.654 -0.1832 -0.2930 0.8283 3106TIP3 H165892 10.729 7.285 8.690 -0.3892 0.0758 -0.1548 3106TIP3 H265893 10.744 7.134 8.685 -1.2708 -0.0315 0.1764 3107TIP3 OH265894 9.617 0.607 1.325 0.6885 -0.2158 -0.4165 3107TIP3 H165895 9.683 0.675 1.339 -0.0563 0.2973 0.7883 3107TIP3 H265896 9.642 0.566 1.242 1.2920 1.3623 -1.0498 3108TIP3 OH265897 4.280 5.419 10.091 0.2986 -0.1861 0.1631 3108TIP3 H165898 4.365 5.420 10.049 -1.3288 2.6538 -3.5845 3108TIP3 H265899 4.269 5.507 10.126 -1.6648 0.0100 -0.8184 3109TIP3 OH265900 2.757 9.775 0.214 0.0146 0.5015 0.3037 3109TIP3 H165901 2.710 9.813 0.288 1.1018 0.8412 0.8392 3109TIP3 H265902 2.815 9.710 0.253 0.0071 0.0948 -0.3422 3110TIP3 OH265903 4.927 0.568 11.313 -0.2941 0.0087 -0.1548 3110TIP3 H165904 4.944 0.482 11.275 0.3273 -0.0964 0.3446 3110TIP3 H265905 4.994 0.579 11.380 -1.6263 -0.0064 1.2435 3111TIP3 OH265906 8.424 4.874 3.882 0.1260 -0.1119 -0.7055 3111TIP3 H165907 8.345 4.841 3.838 -0.1077 0.2195 -0.5403 3111TIP3 H265908 8.488 4.883 3.812 0.3099 -1.2529 -0.6956 3112TIP3 OH265909 0.822 9.688 0.066 0.2588 -0.2491 -0.0982 3112TIP3 H165910 0.845 9.623 0.132 -0.2808 1.0123 1.3746 3112TIP3 H265911 0.752 9.740 0.106 0.0441 0.6856 -1.5873 3113TIP3 OH265912 8.122 11.273 0.079 0.2382 0.0663 -0.2707 3113TIP3 H165913 8.147 11.328 0.005 -0.2659 0.6176 -0.0428 3113TIP3 H265914 8.120 11.333 0.154 0.3525 -0.4014 0.1140 3114TIP3 OH265915 4.475 11.679 3.834 -0.0601 -0.1767 0.6805 3114TIP3 H165916 4.558 11.689 3.881 -0.2319 -0.9797 1.1627 3114TIP3 H265917 4.497 11.701 3.743 -0.2320 3.8142 1.4401 3115TIP3 OH265918 10.948 2.963 3.574 -0.2995 -0.1054 -0.2804 3115TIP3 H165919 10.899 2.882 3.561 0.1015 -0.3819 -0.0827 3115TIP3 H265920 10.890 3.019 3.625 -0.5859 -0.2646 -0.4346 3116TIP3 OH265921 4.235 11.601 4.229 0.3016 0.0365 0.1256 3116TIP3 H165922 4.148 11.564 4.214 0.9099 -0.8830 -1.3745 3116TIP3 H265923 4.239 11.679 4.173 0.9719 -0.8354 -1.1029 3117TIP3 OH265924 3.539 1.646 0.199 -0.0755 0.0354 -0.3531 3117TIP3 H165925 3.533 1.728 0.249 -1.6089 0.6144 -1.3977 3117TIP3 H265926 3.581 1.672 0.117 -3.7215 0.7014 -2.2452 3118TIP3 OH265927 0.962 10.065 9.988 0.1081 -0.6421 0.2090 3118TIP3 H165928 0.924 10.153 9.989 0.5420 -0.4489 -0.0860 3118TIP3 H265929 0.953 10.035 10.078 1.0191 0.1721 0.5918 3119TIP3 OH265930 10.547 9.543 3.780 -0.7624 -0.2587 0.0298 3119TIP3 H165931 10.473 9.603 3.787 0.4661 1.6188 -1.8449 3119TIP3 H265932 10.531 9.494 3.699 -0.8603 -1.2275 0.6125 3120TIP3 OH265933 10.533 11.040 11.901 -0.0487 0.2567 -1.0579 3120TIP3 H165934 10.599 10.992 11.850 0.4980 2.2287 -2.3500 3120TIP3 H265935 10.463 11.057 11.838 -0.4969 0.6202 -0.4628 3121TIP3 OH265936 6.735 0.228 0.783 0.6108 -0.1019 -0.5379 3121TIP3 H165937 6.808 0.271 0.737 -1.1171 0.4664 -2.9864 3121TIP3 H265938 6.739 0.137 0.754 0.4692 -0.1149 -0.5157 3122TIP3 OH265939 6.538 2.851 2.391 -0.3750 -0.0694 -0.4062 3122TIP3 H165940 6.631 2.827 2.394 -0.2310 0.4796 -0.2616 3122TIP3 H265941 6.538 2.947 2.393 -0.8412 0.0613 -2.9694 3123TIP3 OH265942 10.901 9.364 9.956 0.3609 -0.5545 0.3178 3123TIP3 H165943 10.851 9.309 9.896 0.4562 0.6973 -0.9591 3123TIP3 H265944 10.983 9.316 9.970 -0.3720 -1.6917 0.8856 3124TIP3 OH265945 7.456 8.325 10.417 -0.1196 -0.1497 -0.3121 3124TIP3 H165946 7.473 8.232 10.429 -0.4250 -0.5142 -2.3744 3124TIP3 H265947 7.526 8.355 10.358 -0.7187 0.6496 -0.6450 3125TIP3 OH265948 11.798 9.471 9.742 0.0388 -0.3872 -0.1235 3125TIP3 H165949 11.861 9.462 9.814 -0.0298 -0.7641 -0.1040 3125TIP3 H265950 11.713 9.451 9.783 -0.3163 1.6022 0.2074 3126TIP3 OH265951 4.431 0.127 4.963 -0.3295 0.6446 -0.6441 3126TIP3 H165952 4.359 0.065 4.973 -0.1085 0.7415 2.2587 3126TIP3 H265953 4.495 0.080 4.909 0.1139 -2.0141 1.9455 3127TIP3 OH265954 3.571 5.904 4.595 0.0986 -0.0674 0.0571 3127TIP3 H165955 3.519 5.826 4.613 -2.1955 1.4958 0.5945 3127TIP3 H265956 3.624 5.916 4.674 0.3123 -0.9292 0.0598 3128TIP3 OH265957 5.835 2.306 0.568 0.0808 0.2970 -0.4602 3128TIP3 H165958 5.827 2.342 0.480 -0.4627 0.5817 -0.2967 3128TIP3 H265959 5.751 2.324 0.609 -0.2248 -1.1857 -0.3810 3129TIP3 OH265960 11.182 5.932 2.838 -0.1131 0.2182 0.6225 3129TIP3 H165961 11.103 5.890 2.873 0.3661 -0.8171 0.5123 3129TIP3 H265962 11.252 5.869 2.857 0.1949 -0.4023 -2.1716 3130TIP3 OH265963 11.057 2.549 2.163 -0.0347 0.5154 -0.3791 3130TIP3 H165964 11.063 2.456 2.182 0.8673 0.7375 0.5153 3130TIP3 H265965 11.018 2.587 2.242 1.9069 1.1955 0.3189 3131TIP3 OH265966 6.495 7.087 9.199 -0.3822 -0.1336 0.0002 3131TIP3 H165967 6.485 7.137 9.118 0.7155 1.6848 0.9182 3131TIP3 H265968 6.461 7.145 9.267 -1.9462 -1.9047 0.8051 3132TIP3 OH265969 2.235 7.006 0.850 0.9323 -0.0055 0.1243 3132TIP3 H165970 2.271 6.925 0.815 0.5223 -0.3332 0.4624 3132TIP3 H265971 2.245 6.998 0.945 -0.8191 -0.4801 0.2923 3133TIP3 OH265972 4.882 0.997 1.898 -0.6491 -0.4554 -0.5150 3133TIP3 H165973 4.789 0.977 1.907 -0.5141 -0.2858 1.7803 3133TIP3 H265974 4.909 0.947 1.821 -2.5138 -0.9317 -0.9147 3134TIP3 OH265975 5.529 11.051 4.179 -0.2356 0.1100 -0.1830 3134TIP3 H165976 5.535 11.140 4.146 -0.5555 -0.1751 -1.0556 3134TIP3 H265977 5.566 11.055 4.267 -0.6378 1.1831 -0.0470 3135TIP3 OH265978 0.159 1.629 3.061 -0.7222 0.0511 -1.0986 3135TIP3 H165979 0.182 1.692 3.129 -0.7030 -0.1226 -0.9420 3135TIP3 H265980 0.145 1.682 2.983 -1.2541 0.3030 -0.8379 3136TIP3 OH265981 4.967 10.588 1.452 0.4254 0.0669 0.2533 3136TIP3 H165982 4.903 10.648 1.415 1.8278 -0.0989 -2.6908 3136TIP3 H265983 4.958 10.599 1.547 -3.4208 0.5384 -0.0075 3137TIP3 OH265984 9.398 8.348 1.662 -1.0328 -0.1877 -0.0066 3137TIP3 H165985 9.333 8.403 1.619 -2.5527 -2.3585 -0.6447 3137TIP3 H265986 9.364 8.338 1.751 0.1491 1.2233 0.6537 3138TIP3 OH265987 6.211 7.787 11.438 -0.0342 0.1530 -0.0675 3138TIP3 H165988 6.116 7.779 11.433 -0.0958 0.9771 -0.4618 3138TIP3 H265989 6.231 7.866 11.387 0.9806 -0.7172 -1.0739 3139TIP3 OH265990 0.623 6.266 4.252 0.4433 -0.1300 0.3041 3139TIP3 H165991 0.556 6.280 4.319 0.1806 1.2074 -0.2077 3139TIP3 H265992 0.703 6.249 4.302 0.0676 -0.0710 0.9402 3140TIP3 OH265993 8.016 10.356 2.447 0.0503 0.2207 -0.2887 3140TIP3 H165994 8.041 10.434 2.497 -0.3883 0.0151 0.2639 3140TIP3 H265995 7.957 10.309 2.505 -0.3880 -0.0802 -0.9702 3141TIP3 OH265996 11.316 11.207 2.537 1.2374 0.3625 0.1598 3141TIP3 H165997 11.333 11.245 2.623 -1.4001 0.9343 0.4917 3141TIP3 H265998 11.318 11.112 2.552 -0.1333 0.4573 1.0925 3142TIP3 OH265999 11.247 7.799 2.173 0.2204 0.0516 0.0967 3142TIP3 H166000 11.338 7.776 2.187 -0.2599 -1.2942 1.1613 3142TIP3 H266001 11.200 7.716 2.169 -0.8421 0.6677 -1.4994 3143TIP3 OH266002 4.150 10.789 9.007 0.0598 0.3042 0.0830 3143TIP3 H166003 4.229 10.744 9.036 -0.0457 1.4095 2.2714 3143TIP3 H266004 4.080 10.726 9.023 0.3004 -0.0306 -0.1758 3144TIP3 OH266005 6.927 8.260 2.255 -0.1041 -0.6815 -0.4218 3144TIP3 H166006 6.855 8.200 2.234 -0.4571 -0.4719 0.1704 3144TIP3 H266007 6.963 8.285 2.169 0.5207 -2.2823 -0.6570 3145TIP3 OH266008 8.585 9.446 2.155 0.1487 -0.2089 0.2597 3145TIP3 H166009 8.522 9.386 2.115 1.1818 -1.6065 0.6168 3145TIP3 H266010 8.537 9.527 2.167 -1.1385 -0.7656 -0.8144 3146TIP3 OH266011 6.866 7.164 5.029 0.6692 -0.0994 0.1255 3146TIP3 H166012 6.884 7.100 4.961 2.4122 2.0884 -1.6588 3146TIP3 H266013 6.789 7.212 4.997 1.2645 0.6900 -0.1623 3147TIP3 OH266014 9.491 9.744 0.779 0.0545 0.3719 -0.1896 3147TIP3 H166015 9.472 9.672 0.719 -1.1834 -0.7153 1.4323 3147TIP3 H266016 9.527 9.703 0.857 2.0928 1.8051 -0.2893 3148TIP3 OH266017 1.638 3.735 1.985 0.1706 -0.0055 -0.1708 3148TIP3 H166018 1.668 3.677 1.915 -1.3342 0.5565 -1.3221 3148TIP3 H266019 1.565 3.688 2.026 -0.4407 0.6555 -0.4885 3149TIP3 OH266020 3.354 6.531 9.400 0.1190 -0.1614 -0.4330 3149TIP3 H166021 3.300 6.564 9.472 -1.0415 -2.2199 -0.2611 3149TIP3 H266022 3.436 6.579 9.407 -0.0580 -0.0802 2.0893 3150TIP3 OH266023 10.703 2.735 8.818 -0.6474 -0.2858 -0.2096 3150TIP3 H166024 10.793 2.760 8.802 -0.3215 -0.4876 1.1992 3150TIP3 H266025 10.671 2.703 8.734 0.6435 -0.3686 -0.6769 3151TIP3 OH266026 0.664 2.997 11.861 -0.5437 -0.2417 -0.4616 3151TIP3 H166027 0.585 2.951 11.833 -0.0083 -1.3644 -0.1961 3151TIP3 H266028 0.662 2.990 11.957 -1.3575 1.8555 -0.2801 3152TIP3 OH266029 8.155 5.086 11.222 0.1623 0.2663 -0.3798 3152TIP3 H166030 8.130 5.162 11.275 -0.2626 -0.1637 0.0427 3152TIP3 H266031 8.146 5.012 11.281 -0.1148 -0.1959 -0.9956 3153TIP3 OH266032 1.749 3.140 10.635 0.1770 0.3224 -0.1751 3153TIP3 H166033 1.742 3.053 10.675 0.7262 0.3126 -0.0957 3153TIP3 H266034 1.681 3.192 10.679 0.4199 0.1647 0.3933 3154TIP3 OH266035 3.096 9.505 12.843 0.0600 -0.3511 0.2739 3154TIP3 H166036 3.185 9.475 12.828 0.1884 -0.3491 1.0140 3154TIP3 H266037 3.056 9.437 12.897 -0.8837 -1.1279 -1.2960 3155TIP3 OH266038 4.831 11.300 1.628 0.2606 0.3502 0.1827 3155TIP3 H166039 4.900 11.360 1.599 1.1793 0.5059 2.4992 3155TIP3 H266040 4.874 11.215 1.631 -0.5274 -0.1395 -1.2486 3156TIP3 OH266041 9.917 4.366 12.659 -0.1139 -0.1954 0.2482 3156TIP3 H166042 9.826 4.392 12.677 0.1669 1.1186 -0.1707 3156TIP3 H266043 9.965 4.390 12.738 0.1665 0.7221 -0.1852 3157TIP3 OH266044 3.708 6.392 1.873 -0.2165 0.4370 0.7952 3157TIP3 H166045 3.648 6.443 1.927 1.0019 0.3924 2.2521 3157TIP3 H266046 3.678 6.301 1.883 1.0318 0.1943 2.8955 3158TIP3 OH266047 9.922 3.769 11.171 0.1948 -0.2506 -0.0928 3158TIP3 H166048 9.867 3.790 11.246 -1.2546 0.0007 -1.1914 3158TIP3 H266049 9.866 3.784 11.095 1.9212 0.4917 -1.2843 3159TIP3 OH266050 2.063 2.285 2.298 -0.1095 -0.4280 0.2988 3159TIP3 H166051 2.143 2.332 2.276 0.5920 -2.3949 -1.7078 3159TIP3 H266052 1.994 2.351 2.288 0.8669 0.3751 -2.0184 3160TIP3 OH266053 8.766 5.871 2.005 0.6935 -0.3459 0.1567 3160TIP3 H166054 8.705 5.930 1.960 -1.0661 -1.4739 0.9416 3160TIP3 H266055 8.728 5.784 1.994 3.4299 -1.4714 -1.3054 3161TIP3 OH266056 7.116 11.246 2.098 -0.3619 -0.1959 -0.3189 3161TIP3 H166057 7.205 11.215 2.082 -0.1201 -0.4689 1.3827 3161TIP3 H266058 7.072 11.173 2.141 -0.8729 0.5389 0.4428 3162TIP3 OH266059 3.015 9.019 2.685 -0.2260 -0.8822 0.2580 3162TIP3 H166060 2.995 9.056 2.771 0.2566 0.3949 -0.1453 3162TIP3 H266061 2.932 9.021 2.638 -0.6407 -2.2224 0.9040 3163TIP3 OH266062 0.120 2.817 2.876 -0.6111 0.4442 0.0984 3163TIP3 H166063 0.138 2.911 2.875 -0.1751 0.3790 0.9729 3163TIP3 H266064 0.067 2.804 2.954 -0.9785 0.0108 -0.2182 3164TIP3 OH266065 1.754 2.871 11.857 -0.3344 0.3907 0.2882 3164TIP3 H166066 1.676 2.843 11.904 -0.1774 0.4048 0.5556 3164TIP3 H266067 1.788 2.945 11.908 0.4292 -0.2590 0.7327 3165TIP3 OH266068 11.864 4.966 8.738 -0.1367 0.0335 -0.5386 3165TIP3 H166069 11.831 4.936 8.823 -0.4142 0.0879 -0.6260 3165TIP3 H266070 11.790 4.953 8.678 0.3075 -0.7045 -0.9247 3166TIP3 OH266071 5.933 4.318 9.857 0.1399 0.4649 0.6706 3166TIP3 H166072 5.979 4.387 9.808 0.4855 0.3762 0.8684 3166TIP3 H266073 5.902 4.361 9.936 -0.0134 0.4969 0.5927 3167TIP3 OH266074 10.742 9.584 2.040 -0.2866 0.2263 -0.2985 3167TIP3 H166075 10.797 9.647 1.993 -3.7083 1.9526 -2.3596 3167TIP3 H266076 10.687 9.637 2.098 -1.3349 -1.1557 0.0361 3168TIP3 OH266077 11.850 8.005 8.137 -0.2146 -0.4549 0.1091 3168TIP3 H166078 11.767 7.981 8.177 -0.5482 -2.1639 -1.4594 3168TIP3 H266079 11.833 8.090 8.096 -1.1249 -0.6535 0.0463 3169TIP3 OH266080 7.150 4.721 2.148 0.6059 -0.3637 0.1927 3169TIP3 H166081 7.177 4.779 2.077 0.9595 -1.3340 -0.4973 3169TIP3 H266082 7.226 4.715 2.205 0.8544 -0.7646 -0.1690 3170TIP3 OH266083 5.545 3.181 2.777 0.1423 0.0775 -0.3984 3170TIP3 H166084 5.636 3.204 2.755 0.2684 0.4595 0.4776 3170TIP3 H266085 5.500 3.265 2.781 -0.0477 -0.0418 0.0198 3171TIP3 OH266086 2.088 7.231 1.046 0.2702 -0.0257 0.2227 3171TIP3 H166087 2.133 7.270 0.971 -1.0468 -2.5847 -2.0833 3171TIP3 H266088 2.117 7.139 1.047 -2.1214 -0.8490 0.8701 3172TIP3 OH266089 4.554 5.233 3.435 -0.2778 0.0444 0.1029 3172TIP3 H166090 4.509 5.271 3.360 0.5822 0.0623 -0.4177 3172TIP3 H266091 4.647 5.239 3.413 0.0440 0.7736 1.5040 3173TIP3 OH266092 7.367 6.532 12.332 0.6125 -0.7606 0.1806 3173TIP3 H166093 7.381 6.623 12.356 -0.6343 -0.8220 1.1927 3173TIP3 H266094 7.451 6.489 12.349 1.6810 0.4396 -1.6963 3174TIP3 OH266095 11.549 0.001 11.033 0.7564 -0.4019 -0.4055 3174TIP3 H166096 11.481 0.068 11.041 1.8856 0.8325 -0.8228 3174TIP3 H266097 11.589 -0.003 11.120 -1.1086 -2.5972 0.4541 3175TIP3 OH266098 11.059 5.866 9.083 -0.2065 0.0170 0.0852 3175TIP3 H166099 11.148 5.841 9.106 -0.7375 -0.2715 1.9630 3175TIP3 H266100 11.059 5.867 8.987 2.2603 1.7784 0.0145 3176TIP3 OH266101 6.008 5.717 1.249 0.3037 -0.3556 -0.3740 3176TIP3 H166102 6.089 5.701 1.200 0.9192 -1.2276 0.8584 3176TIP3 H266103 6.027 5.685 1.337 -1.7764 -1.6685 -0.3419 3177TIP3 OH266104 9.477 0.953 1.302 0.5365 -0.2814 -0.5637 3177TIP3 H166105 9.454 0.861 1.299 1.1780 -0.4218 -2.4359 3177TIP3 H266106 9.507 0.974 1.213 1.5070 1.4386 0.1071 3178TIP3 OH266107 1.372 3.075 8.935 0.4253 0.0459 0.1539 3178TIP3 H166108 1.326 3.098 9.016 0.1759 -0.0846 0.0514 3178TIP3 H266109 1.384 3.159 8.890 -0.6236 -0.0301 -0.2921 3179TIP3 OH266110 3.274 10.318 9.736 -0.2563 -0.0790 0.7454 3179TIP3 H166111 3.361 10.315 9.696 0.3063 0.4256 1.8841 3179TIP3 H266112 3.271 10.402 9.780 -1.6985 0.3105 -0.0502 3180TIP3 OH266113 1.192 11.669 11.903 -0.2593 -0.0791 0.0321 3180TIP3 H166114 1.188 11.706 11.815 -0.3629 -1.8555 -0.7536 3180TIP3 H266115 1.100 11.666 11.932 -0.5034 -1.7097 -0.8092 3181TIP3 OH266116 7.930 7.361 12.381 0.6849 0.1163 0.4898 3181TIP3 H166117 7.977 7.277 12.376 1.8452 0.7044 1.2828 3181TIP3 H266118 7.884 7.366 12.297 0.5847 -1.3123 0.4217 3182TIP3 OH266119 0.190 11.160 9.857 -0.3345 0.2594 0.0769 3182TIP3 H166120 0.237 11.118 9.929 0.0922 0.5574 -0.0239 3182TIP3 H266121 0.131 11.093 9.824 2.2325 -1.1901 -1.8666 3183TIP3 OH266122 0.983 7.896 10.206 -0.5675 -0.6545 -0.5246 3183TIP3 H166123 0.932 7.961 10.254 -0.7476 -0.5247 -0.8941 3183TIP3 H266124 0.996 7.934 10.119 -0.0259 -0.7790 -0.5034 3184TIP3 OH266125 11.538 0.845 0.701 -0.1371 0.2076 -0.5503 3184TIP3 H166126 11.449 0.847 0.735 -0.5018 2.4948 -1.4468 3184TIP3 H266127 11.594 0.844 0.778 -0.8408 -2.8527 0.0465 3185TIP3 OH266128 2.376 2.234 3.620 -0.4460 0.7165 0.5029 3185TIP3 H166129 2.328 2.231 3.538 -0.7190 -0.2295 0.6874 3185TIP3 H266130 2.463 2.200 3.598 -0.9540 -0.9287 0.8706 3186TIP3 OH266131 7.608 6.422 12.396 -0.0500 -0.0704 -0.3356 3186TIP3 H166132 7.611 6.341 12.345 -0.5545 -0.4077 0.1586 3186TIP3 H266133 7.656 6.485 12.343 1.1249 -0.9123 -0.3302 3187TIP3 OH266134 1.573 2.647 8.932 0.3368 0.1920 0.1632 3187TIP3 H166135 1.642 2.659 8.866 0.9487 1.8475 1.0316 3187TIP3 H266136 1.504 2.707 8.905 -0.5322 -1.0055 -0.3552 3188TIP3 OH266137 5.028 11.648 4.195 -0.2817 -0.1073 -0.2931 3188TIP3 H166138 5.006 11.555 4.187 -1.1466 0.1161 -0.7453 3188TIP3 H266139 5.059 11.658 4.284 3.4203 -1.5109 -1.2446 3189TIP3 OH266140 1.130 9.198 0.384 0.2618 -0.1653 0.2259 3189TIP3 H166141 1.168 9.278 0.347 0.4808 -0.1469 0.4862 3189TIP3 H266142 1.168 9.127 0.332 -1.1922 -0.0225 -1.0952 3190TIP3 OH266143 11.011 5.829 10.983 -0.0420 0.1627 0.2792 3190TIP3 H166144 11.054 5.807 10.901 0.1196 0.5904 0.2469 3190TIP3 H266145 10.939 5.766 10.990 -0.1434 0.2113 -0.2614 3191TIP3 OH266146 9.591 1.078 10.698 0.0570 0.1385 -0.2124 3191TIP3 H166147 9.544 1.147 10.744 0.8020 0.5897 -0.1014 3191TIP3 H266148 9.564 1.086 10.606 -0.0974 0.3752 -0.1444 3192TIP3 OH266149 8.440 3.896 9.761 -0.3841 -0.1533 0.6776 3192TIP3 H166150 8.525 3.901 9.717 -0.8099 0.9217 -0.0460 3192TIP3 H266151 8.394 3.824 9.718 -0.1744 -0.1650 0.4756 3193TIP3 OH266152 7.889 3.135 11.964 -0.3152 -0.6539 0.1067 3193TIP3 H166153 7.896 3.181 12.047 -1.2250 -0.0108 -0.1627 3193TIP3 H266154 7.892 3.203 11.898 1.8320 -1.2638 -0.4855 3194TIP3 OH266155 10.945 8.183 9.983 -0.4324 -0.7381 0.4163 3194TIP3 H166156 10.914 8.191 9.893 -0.8522 -2.1085 0.4207 3194TIP3 H266157 10.993 8.100 9.985 1.8368 0.4945 0.8285 3195TIP3 OH266158 2.096 7.536 10.630 0.5617 -0.1109 0.5788 3195TIP3 H166159 2.008 7.559 10.662 0.3687 -1.3284 0.9829 3195TIP3 H266160 2.127 7.615 10.587 -0.7862 0.3144 0.3253 3196TIP3 OH266161 7.042 2.060 12.025 0.8783 0.2692 -0.3651 3196TIP3 H166162 6.989 2.021 11.955 1.3725 -1.3406 0.1175 3196TIP3 H266163 6.996 2.141 12.047 -0.6630 -0.4303 -0.8448 3197TIP3 OH266164 5.482 9.876 2.166 0.0175 0.5366 -0.2046 3197TIP3 H166165 5.391 9.899 2.184 0.2197 0.7515 0.6037 3197TIP3 H266166 5.488 9.871 2.070 -1.2360 -1.1615 -0.2381 3198TIP3 OH266167 1.044 4.911 2.366 0.0349 -0.4340 -0.2401 3198TIP3 H166168 1.034 4.817 2.380 -0.0933 -0.4096 -0.1688 3198TIP3 H266169 1.136 4.922 2.340 0.8414 -0.2470 2.4383 3199TIP3 OH266170 3.651 4.425 10.451 0.1628 0.1524 0.0396 3199TIP3 H166171 3.624 4.343 10.494 0.6439 0.3104 0.6553 3199TIP3 H266172 3.578 4.484 10.467 0.0455 0.0069 0.0520 3200TIP3 OH266173 10.689 11.133 10.384 -0.3200 0.4310 0.6588 3200TIP3 H166174 10.680 11.109 10.292 1.6187 -1.3601 0.8659 3200TIP3 H266175 10.668 11.227 10.386 0.3981 0.7212 -1.7428 3201TIP3 OH266176 9.509 3.460 2.284 0.3860 0.2622 -0.2671 3201TIP3 H166177 9.554 3.436 2.203 1.5461 1.1185 0.0860 3201TIP3 H266178 9.575 3.508 2.335 0.0044 -1.1113 1.6238 3202TIP3 OH266179 8.818 11.219 3.483 0.1647 -0.2592 0.5251 3202TIP3 H166180 8.816 11.285 3.552 -0.2892 -0.5571 0.8017 3202TIP3 H266181 8.881 11.253 3.419 -0.0754 0.4536 0.6547 3203TIP3 OH266182 3.712 1.164 9.384 0.5132 0.5798 0.6898 3203TIP3 H166183 3.751 1.152 9.297 2.0929 -1.0611 1.5386 3203TIP3 H266184 3.681 1.077 9.409 -0.4643 1.1450 1.5481 3204TIP3 OH266185 7.628 6.690 2.847 0.5994 0.3150 -0.1330 3204TIP3 H166186 7.674 6.771 2.823 0.1453 -0.0165 -2.3068 3204TIP3 H266187 7.698 6.630 2.873 1.0437 0.9944 0.2936 3205TIP3 OH266188 11.515 7.274 3.853 -0.1373 0.0816 0.5940 3205TIP3 H166189 11.446 7.325 3.895 -0.1066 -0.4553 1.3270 3205TIP3 H266190 11.595 7.302 3.898 -0.1771 -0.9170 1.3133 3206TIP3 OH266191 5.546 11.146 1.867 0.5436 0.1619 -0.1613 3206TIP3 H166192 5.604 11.095 1.923 1.4856 0.3796 -0.9218 3206TIP3 H266193 5.482 11.185 1.927 0.8517 -0.5207 0.6164 3207TIP3 OH266194 0.523 9.225 11.895 0.5482 -0.2225 0.2562 3207TIP3 H166195 0.428 9.212 11.905 0.0268 1.7161 -1.3083 3207TIP3 H266196 0.551 9.261 11.978 0.0660 -1.4140 0.9667 3208TIP3 OH266197 7.429 0.875 3.764 -0.1542 -0.3953 0.1633 3208TIP3 H166198 7.423 0.903 3.673 -0.0198 1.0498 0.5661 3208TIP3 H266199 7.497 0.808 3.764 0.3693 0.1169 -0.6951 3209TIP3 OH266200 10.982 5.357 1.583 -0.1938 -0.1829 0.2695 3209TIP3 H166201 11.063 5.306 1.579 -0.7997 -1.1031 -1.1908 3209TIP3 H266202 10.920 5.300 1.628 -0.4889 -0.1683 -0.1162 3210TIP3 OH266203 5.794 8.695 2.522 0.5282 0.1289 -0.1260 3210TIP3 H166204 5.735 8.745 2.578 -1.0487 -2.4456 0.7345 3210TIP3 H266205 5.743 8.677 2.443 1.1823 0.1816 -0.5697 3211TIP3 OH266206 9.625 11.767 2.525 -0.3727 -0.8735 -0.1743 3211TIP3 H166207 9.713 11.761 2.560 -0.7947 -0.9484 0.9152 3211TIP3 H266208 9.615 11.690 2.469 -0.1485 -1.4864 0.6281 3212TIP3 OH266209 4.062 1.488 2.598 0.2944 -0.1652 0.7845 3212TIP3 H166210 4.132 1.442 2.553 2.3498 1.0986 2.5313 3212TIP3 H266211 4.063 1.577 2.562 -1.5425 -0.5185 -0.3025 3213TIP3 OH266212 8.552 2.532 7.932 -0.3811 -0.6561 -0.4098 3213TIP3 H166213 8.590 2.445 7.942 -0.9585 -0.7041 2.2147 3213TIP3 H266214 8.463 2.517 7.901 -0.8420 -1.1221 1.0603 3214TIP3 OH266215 0.685 11.223 0.368 -0.1261 0.1851 -0.2550 3214TIP3 H166216 0.678 11.308 0.413 1.6381 -0.4219 1.2914 3214TIP3 H266217 0.612 11.172 0.402 -0.4475 0.6546 -0.2255 3215TIP3 OH266218 8.339 0.423 11.845 0.0257 0.0747 0.1305 3215TIP3 H166219 8.372 0.492 11.902 1.3647 -0.2270 -0.2441 3215TIP3 H266220 8.285 0.468 11.781 0.0753 0.6527 0.4878 3216TIP3 OH266221 0.450 4.796 2.682 -0.7501 0.4546 -0.3280 3216TIP3 H166222 0.420 4.840 2.762 -0.4391 -0.9453 0.5940 3216TIP3 H266223 0.411 4.847 2.611 -1.5727 1.3539 0.7243 3217TIP3 OH266224 5.706 7.277 8.727 -0.2685 -0.0160 -0.2524 3217TIP3 H166225 5.677 7.316 8.645 1.8760 0.7966 -0.6871 3217TIP3 H266226 5.697 7.183 8.713 -1.3162 0.1630 -0.8568 3218TIP3 OH266227 2.951 10.832 1.525 -0.1111 0.0254 0.5881 3218TIP3 H166228 2.875 10.776 1.513 -1.3625 1.6463 0.6414 3218TIP3 H266229 3.025 10.777 1.499 -1.2506 -1.6750 0.7879 3219TIP3 OH266230 6.941 5.308 3.790 0.5782 0.0231 0.0938 3219TIP3 H166231 6.965 5.277 3.703 -0.7084 0.4906 -0.4388 3219TIP3 H266232 6.871 5.249 3.819 0.8436 0.0042 0.7348 3220TIP3 OH266233 5.440 4.021 3.212 -0.3216 -0.0743 0.0005 3220TIP3 H166234 5.512 3.979 3.164 -0.9162 -0.6708 -0.3820 3220TIP3 H266235 5.483 4.063 3.286 0.2930 -1.4367 0.4561 3221TIP3 OH266236 3.251 3.718 0.762 -0.0326 -0.0679 -0.0656 3221TIP3 H166237 3.343 3.706 0.783 -0.4465 -0.2878 1.7514 3221TIP3 H266238 3.236 3.660 0.687 1.3894 0.3418 -0.7041 3222TIP3 OH266239 1.335 4.260 9.757 0.3640 -0.8148 0.7430 3222TIP3 H166240 1.393 4.184 9.755 1.9692 0.3665 -0.6401 3222TIP3 H266241 1.297 4.263 9.669 1.5770 0.8293 0.2096 3223TIP3 OH266242 6.865 10.027 9.403 0.0688 -0.0415 -0.6249 3223TIP3 H166243 6.846 10.084 9.329 2.3659 0.7933 -0.6446 3223TIP3 H266244 6.815 9.947 9.386 -2.0222 1.3367 -1.3657 3224TIP3 OH266245 0.393 2.049 3.095 -0.6260 0.3586 0.6439 3224TIP3 H166246 0.457 2.080 3.032 -0.9902 0.2830 0.2356 3224TIP3 H266247 0.317 2.106 3.082 -1.9385 -1.6922 -1.2581 3225TIP3 OH266248 7.790 5.004 4.110 -0.3659 0.0887 -0.2066 3225TIP3 H166249 7.861 4.962 4.060 0.9812 1.8294 0.1500 3225TIP3 H266250 7.816 4.992 4.202 -0.5123 0.7593 -0.0764 3226TIP3 OH266251 7.966 10.228 11.176 -0.5177 0.3720 0.2681 3226TIP3 H166252 7.976 10.152 11.233 -2.0734 0.5695 0.8532 3226TIP3 H266253 7.874 10.252 11.185 -0.5231 1.1135 -1.4479 3227TIP3 OH266254 0.924 0.232 0.051 0.1508 0.0276 0.5755 3227TIP3 H166255 0.981 0.156 0.041 -0.2071 -0.0050 -1.7450 3227TIP3 H266256 0.980 0.299 0.091 1.4993 -0.3845 -0.5489 3228TIP3 OH266257 2.281 3.363 8.692 0.2957 -0.6401 0.1323 3228TIP3 H166258 2.342 3.380 8.621 0.3433 -0.1575 0.2825 3228TIP3 H266259 2.325 3.395 8.770 -0.4069 0.3444 0.1518 3229TIP3 OH266260 11.365 4.978 2.101 -1.0588 -0.4884 0.1256 3229TIP3 H166261 11.358 4.913 2.032 0.1563 -0.1685 -0.3216 3229TIP3 H266262 11.280 5.022 2.101 -1.0078 -0.3330 -1.3423 3230TIP3 OH266263 3.278 6.245 8.351 0.2562 0.6362 -0.2906 3230TIP3 H166264 3.351 6.184 8.353 -0.6792 -0.5194 0.0995 3230TIP3 H266265 3.225 6.216 8.276 0.2228 1.4918 -0.6083 3231TIP3 OH266266 7.391 4.792 11.949 0.3539 0.0606 0.6218 3231TIP3 H166267 7.354 4.879 11.965 -0.6418 -0.1615 -0.3345 3231TIP3 H266268 7.351 4.737 12.016 -1.5352 -0.2802 -0.7028 3232TIP3 OH266269 2.630 0.977 12.485 0.2026 -0.0138 -0.1786 3232TIP3 H166270 2.684 1.052 12.510 1.3595 -0.2653 -1.7645 3232TIP3 H266271 2.550 0.986 12.537 1.4249 0.8095 1.6731 3233TIP3 OH266272 9.020 1.996 0.906 0.1575 0.6468 -0.2736 3233TIP3 H166273 8.991 1.925 0.848 -0.1728 0.2610 0.3604 3233TIP3 H266274 8.940 2.045 0.926 0.1591 0.3901 0.3769 3234TIP3 OH266275 4.256 6.879 3.691 0.5570 -0.0495 -0.0551 3234TIP3 H166276 4.239 6.955 3.634 2.5824 0.1663 -0.4604 3234TIP3 H266277 4.275 6.808 3.630 -0.0797 -0.5807 0.3528 3235TIP3 OH266278 4.937 8.531 5.148 0.1336 0.3141 -0.5134 3235TIP3 H166279 4.962 8.623 5.149 1.4426 0.0224 -2.1423 3235TIP3 H266280 4.995 8.489 5.212 -0.2756 0.5578 0.0253 3236TIP3 OH266281 4.402 10.178 12.690 0.5030 -0.6820 -0.5793 3236TIP3 H166282 4.417 10.180 12.595 -4.4068 4.2989 -1.7666 3236TIP3 H266283 4.324 10.124 12.700 -0.7045 1.0931 0.0707 3237TIP3 OH266284 1.618 11.892 0.224 -0.0054 -0.3766 0.2510 3237TIP3 H166285 1.661 11.938 0.151 1.9232 -1.5963 0.5503 3237TIP3 H266286 1.631 11.799 0.205 -0.3679 -0.7379 1.6552 3238TIP3 OH266287 0.265 1.379 11.407 -0.2669 0.3057 0.5771 3238TIP3 H166288 0.317 1.300 11.426 0.1208 0.7945 1.6293 3238TIP3 H266289 0.273 1.432 11.487 -0.8898 1.2086 0.0472 3239TIP3 OH266290 4.054 6.938 10.082 0.2919 -0.0945 -0.8199 3239TIP3 H166291 4.007 6.890 10.150 -0.6819 -1.7844 -2.5775 3239TIP3 H266292 4.002 6.925 10.003 1.4592 1.6564 -1.9648 3240TIP3 OH266293 8.538 10.410 11.151 -0.0918 0.1994 0.8241 3240TIP3 H166294 8.451 10.394 11.187 -0.5768 1.5026 0.3190 3240TIP3 H266295 8.521 10.433 11.059 1.0040 -1.9082 0.0284 3241TIP3 OH266296 7.961 8.895 3.237 -0.4479 0.4135 0.2187 3241TIP3 H166297 8.019 8.875 3.164 -0.2720 1.4580 0.0547 3241TIP3 H266298 7.915 8.813 3.255 -1.7114 0.5274 -2.1489 3242TIP3 OH266299 7.814 2.259 10.637 0.3758 0.4794 -0.1482 3242TIP3 H166300 7.793 2.287 10.547 1.2144 1.6130 -0.0070 3242TIP3 H266301 7.868 2.181 10.626 1.3279 1.1915 -0.6757 3243TIP3 OH266302 2.040 8.934 9.407 -0.7178 0.3455 0.1525 3243TIP3 H166303 2.059 8.884 9.327 0.1543 0.0965 0.5021 3243TIP3 H266304 2.036 9.025 9.378 0.3564 0.3399 -0.0743 3244TIP3 OH266305 5.539 5.928 12.071 -0.0395 -0.7457 -0.2174 3244TIP3 H166306 5.458 5.964 12.107 -0.0425 -0.8728 -0.0999 3244TIP3 H266307 5.598 5.921 12.146 0.5001 0.4928 -0.4929 3245TIP3 OH266308 8.308 10.345 11.275 -0.1377 -0.3866 0.0042 3245TIP3 H166309 8.217 10.342 11.305 -0.1097 0.9364 0.3115 3245TIP3 H266310 8.353 10.400 11.339 0.3417 0.9408 -1.4025 3246TIP3 OH266311 2.953 3.309 11.428 -0.5794 0.2485 0.2582 3246TIP3 H166312 2.901 3.338 11.353 1.3926 -0.6761 -1.5886 3246TIP3 H266313 2.948 3.213 11.425 3.5082 -0.1061 -1.9276 3247TIP3 OH266314 7.037 0.106 1.314 -0.4361 0.1349 -0.6855 3247TIP3 H166315 7.069 0.195 1.325 1.1366 -0.2966 -1.4536 3247TIP3 H266316 7.104 0.063 1.261 -0.2800 -1.9683 1.0601 3248TIP3 OH266317 11.700 9.437 4.252 0.5333 -0.2707 0.2216 3248TIP3 H166318 11.740 9.516 4.289 -1.4200 0.5381 0.7087 3248TIP3 H266319 11.771 9.373 4.252 1.3750 0.5411 2.7348 3249TIP3 OH266320 9.931 10.930 -0.026 0.8345 -0.0784 0.7230 3249TIP3 H166321 9.864 10.983 0.017 -2.3866 -2.6931 -0.6690 3249TIP3 H266322 9.923 10.843 0.012 0.3703 -1.5518 -2.3780 3250TIP3 OH266323 10.226 10.841 0.815 -0.5796 -0.1305 0.3895 3250TIP3 H166324 10.212 10.906 0.884 1.4096 0.7204 0.0450 3250TIP3 H266325 10.320 10.845 0.797 -0.7686 -1.6278 -1.1170 3251TIP3 OH266326 5.914 5.352 1.572 -0.4449 -0.1825 -0.1966 3251TIP3 H166327 5.927 5.417 1.642 1.0295 -0.4631 -0.1843 3251TIP3 H266328 5.841 5.387 1.521 -0.3205 0.9986 0.3846 3252TIP3 OH266329 4.790 6.891 1.828 0.1995 -0.2392 0.6719 3252TIP3 H166330 4.792 6.885 1.924 1.2749 1.7785 0.8308 3252TIP3 H266331 4.814 6.804 1.798 0.9254 -0.6252 2.2717 3253TIP3 OH266332 6.991 5.472 11.482 -0.0494 -0.2290 0.1945 3253TIP3 H166333 6.977 5.378 11.476 0.3782 -0.2393 -0.7004 3253TIP3 H266334 7.077 5.487 11.444 0.3136 0.4193 1.2211 3254TIP3 OH266335 0.733 5.764 10.588 0.0283 0.0384 -0.6674 3254TIP3 H166336 0.785 5.802 10.517 1.2138 0.0740 0.1865 3254TIP3 H266337 0.787 5.693 10.622 -0.8192 -0.4158 -0.2464 3255TIP3 OH266338 7.518 10.564 8.627 -0.0192 0.0453 0.6791 3255TIP3 H166339 7.429 10.536 8.652 0.3337 -0.9833 0.8358 3255TIP3 H266340 7.505 10.646 8.580 -0.8569 1.1126 2.6744 3256TIP3 OH266341 2.219 9.000 1.912 0.1614 0.0007 0.0389 3256TIP3 H166342 2.224 9.086 1.954 -1.5309 -0.2477 0.7978 3256TIP3 H266343 2.234 8.938 1.983 -1.1777 -0.3864 -0.0014 3257TIP3 OH266344 7.844 3.093 8.048 0.0613 -0.0310 0.7575 3257TIP3 H166345 7.777 3.116 7.984 -0.6743 -2.9630 0.3193 3257TIP3 H266346 7.903 3.034 8.001 1.4303 0.3520 1.9006 3258TIP3 OH266347 7.157 7.770 0.201 0.7276 0.4883 -0.5482 3258TIP3 H166348 7.217 7.783 0.127 0.4563 -0.5162 -0.9582 3258TIP3 H266349 7.083 7.829 0.182 2.1732 2.8499 0.6972 3259TIP3 OH266350 3.794 10.561 2.273 -0.2590 -0.5326 -0.3787 3259TIP3 H166351 3.812 10.625 2.204 -1.4852 0.7023 0.4166 3259TIP3 H266352 3.722 10.598 2.323 1.8069 -0.3910 2.8031 3260TIP3 OH266353 0.911 5.387 4.839 -0.5377 -0.3998 -0.4540 3260TIP3 H166354 0.947 5.453 4.780 0.3278 0.2863 0.7843 3260TIP3 H266355 0.836 5.429 4.880 0.1446 -0.0672 0.4989 3261TIP3 OH266356 2.421 0.370 10.251 -0.6972 0.2595 0.0192 3261TIP3 H166357 2.482 0.444 10.252 -0.2960 -0.0709 0.7183 3261TIP3 H266358 2.377 0.374 10.336 -1.6652 0.4919 -0.4710 3262TIP3 OH266359 6.920 10.759 0.342 0.0442 0.3238 0.1356 3262TIP3 H166360 6.941 10.682 0.290 2.2215 0.4528 0.7434 3262TIP3 H266361 6.971 10.749 0.422 -2.0169 0.8964 1.6226 3263TIP3 OH266362 6.943 2.170 9.533 0.3043 0.3160 0.2245 3263TIP3 H166363 6.925 2.116 9.609 -0.2445 -1.3331 -1.0234 3263TIP3 H266364 7.031 2.205 9.548 0.5265 -0.6342 1.2233 3264TIP3 OH266365 4.391 10.834 4.553 -0.0681 -0.6159 -0.4006 3264TIP3 H166366 4.307 10.846 4.597 -0.3367 -0.5602 -0.9199 3264TIP3 H266367 4.428 10.756 4.593 -0.8331 -1.2331 -0.8772 3265TIP3 OH266368 0.614 2.691 2.050 0.3818 0.0165 0.3250 3265TIP3 H166369 0.702 2.656 2.038 0.4611 0.2084 0.3444 3265TIP3 H266370 0.592 2.732 1.966 0.9983 1.4962 0.8575 3266TIP3 OH266371 7.457 8.698 11.602 -0.6767 0.4331 0.2143 3266TIP3 H166372 7.430 8.619 11.554 -0.9081 0.9408 -0.5022 3266TIP3 H266373 7.553 8.690 11.608 -0.7422 -0.1619 0.6198 3267TIP3 OH266374 10.699 6.568 0.668 -0.5835 0.3920 -0.3641 3267TIP3 H166375 10.786 6.556 0.706 -1.4683 0.2486 1.7506 3267TIP3 H266376 10.663 6.479 0.662 -0.7923 0.4991 -0.7183 3268TIP3 OH266377 6.951 3.424 0.004 -0.1549 0.6490 -0.0034 3268TIP3 H166378 6.954 3.439 0.098 -0.2714 1.2093 -0.0894 3268TIP3 H266379 6.954 3.511 -0.035 0.3794 0.4040 -0.5335 3269TIP3 OH266380 2.859 11.896 1.793 -0.4938 -0.4223 -0.1979 3269TIP3 H166381 2.920 11.822 1.787 -2.0153 -1.8609 1.2447 3269TIP3 H266382 2.796 11.881 1.722 -0.7260 -0.4521 0.0129 3270TIP3 OH266383 2.704 11.901 4.356 0.4362 -0.7044 0.2870 3270TIP3 H166384 2.790 11.942 4.355 0.0189 0.2208 1.1442 3270TIP3 H266385 2.721 11.810 4.379 1.1413 -0.3663 1.1740 3271TIP3 OH266386 11.838 2.381 11.830 -0.3720 -0.2054 0.0998 3271TIP3 H166387 11.867 2.446 11.894 -0.8559 -0.8171 0.9686 3271TIP3 H266388 11.752 2.412 11.802 -2.0372 -1.9341 2.7963 3272TIP3 OH266389 10.995 0.874 3.520 0.4056 -0.1692 0.1616 3272TIP3 H166390 10.934 0.807 3.550 0.0136 0.1337 0.0470 3272TIP3 H266391 11.073 0.826 3.493 -0.4167 -0.7120 -1.3161 3273TIP3 OH266392 6.742 2.710 8.245 0.0042 -0.1868 -0.8678 3273TIP3 H166393 6.686 2.787 8.238 0.4657 0.0453 -2.3240 3273TIP3 H266394 6.689 2.647 8.293 -0.7693 0.6781 -0.5368 3274TIP3 OH266395 2.317 10.754 9.785 0.0967 -0.1112 0.2660 3274TIP3 H166396 2.270 10.675 9.760 0.0701 -0.5877 1.7289 3274TIP3 H266397 2.257 10.801 9.842 0.4859 0.4762 0.2028 3275TIP3 OH266398 9.206 10.821 11.280 -0.3646 0.1088 0.1236 3275TIP3 H166399 9.112 10.817 11.262 -0.5941 1.7393 0.8567 3275TIP3 H266400 9.218 10.901 11.331 1.4926 0.1892 -0.3635 3276TIP3 OH266401 2.068 11.487 1.558 0.0253 0.1916 0.1174 3276TIP3 H166402 2.073 11.579 1.582 -1.0477 0.0690 0.8746 3276TIP3 H266403 2.042 11.488 1.465 1.8260 0.6450 -0.4128 3277TIP3 OH266404 5.958 2.606 10.192 0.5219 0.0606 0.0607 3277TIP3 H166405 5.886 2.603 10.255 0.8897 -2.1215 0.4428 3277TIP3 H266406 6.023 2.662 10.234 -0.9281 2.1662 -0.3414 3278TIP3 OH266407 4.765 6.362 12.575 -0.1103 0.0091 -0.4829 3278TIP3 H166408 4.797 6.396 12.491 -0.6556 -0.7571 -1.0239 3278TIP3 H266409 4.844 6.349 12.627 0.2722 0.1939 -1.0025 3279TIP3 OH266410 11.831 11.033 1.569 0.0950 -0.3561 0.2483 3279TIP3 H166411 11.782 11.090 1.628 0.8724 0.7362 -0.1325 3279TIP3 H266412 11.794 10.946 1.585 -0.8918 0.1810 1.0821 3280TIP3 OH266413 0.007 0.975 0.159 0.3965 0.6577 -0.0841 3280TIP3 H166414 0.042 0.997 0.073 0.5706 0.1654 -0.1405 3280TIP3 H266415 0.062 0.903 0.190 -0.6573 -0.2399 -0.2483 3281TIP3 OH266416 1.730 8.254 1.560 -0.3437 0.6494 0.3595 3281TIP3 H166417 1.722 8.169 1.517 -0.6120 0.7102 0.2906 3281TIP3 H266418 1.684 8.315 1.503 0.8603 1.0619 -0.2024 3282TIP3 OH266419 9.255 8.902 1.961 -0.6984 0.6869 0.1851 3282TIP3 H166420 9.326 8.838 1.971 -0.4741 0.9656 0.4103 3282TIP3 H266421 9.176 8.855 1.989 -0.5418 0.4972 0.3127 3283TIP3 OH266422 9.315 2.640 10.347 -0.0606 0.0552 -0.0158 3283TIP3 H166423 9.324 2.709 10.413 3.7790 0.2485 -0.5236 3283TIP3 H266424 9.313 2.687 10.263 -3.5244 -0.2733 -0.2821 3284TIP3 OH266425 10.299 10.684 12.691 -0.4745 0.2946 -0.1988 3284TIP3 H166426 10.327 10.700 12.601 -2.1856 2.0467 -0.4978 3284TIP3 H266427 10.265 10.595 12.691 -0.3265 0.2293 -1.2681 3285TIP3 OH266428 2.007 5.624 0.342 0.5147 0.1696 0.3218 3285TIP3 H166429 1.962 5.558 0.289 1.0199 -1.4490 1.8089 3285TIP3 H266430 2.096 5.591 0.353 0.2670 0.0590 2.6716 3286TIP3 OH266431 3.858 8.584 8.838 -0.2597 0.0671 -0.2417 3286TIP3 H166432 3.944 8.570 8.879 0.1105 0.1288 -0.9942 3286TIP3 H266433 3.836 8.499 8.800 -0.7402 -0.0714 0.3197 3287TIP3 OH266434 10.517 4.235 12.365 -0.0666 0.6603 0.2173 3287TIP3 H166435 10.534 4.162 12.305 -0.3841 1.1886 -0.5277 3287TIP3 H266436 10.562 4.211 12.446 -1.5950 -1.2033 0.5952 3288TIP3 OH266437 2.633 8.486 3.575 -0.0452 0.2755 1.2385 3288TIP3 H166438 2.676 8.408 3.611 -0.2026 0.5387 2.0233 3288TIP3 H266439 2.556 8.452 3.529 -0.3247 -0.0144 1.9048 3289TIP3 OH266440 3.852 10.565 10.710 -0.2206 0.0248 -0.2718 3289TIP3 H166441 3.876 10.472 10.702 2.4982 0.6017 -0.0169 3289TIP3 H266442 3.846 10.581 10.804 -0.4591 0.1360 -0.3070 3290TIP3 OH266443 6.480 1.669 9.721 0.0853 0.5386 0.0862 3290TIP3 H166444 6.452 1.616 9.796 0.3504 0.3960 0.0841 3290TIP3 H266445 6.457 1.617 9.644 2.1748 -0.4990 0.1174 3291TIP3 OH266446 10.368 1.664 1.208 -0.3654 -0.1786 -0.1072 3291TIP3 H166447 10.367 1.573 1.179 -0.5824 0.2018 -1.3376 3291TIP3 H266448 10.398 1.714 1.132 -1.4010 0.9022 0.1529 3292TIP3 OH266449 8.919 5.906 12.020 -0.5327 -0.1329 -0.3512 3292TIP3 H166450 8.853 5.883 11.954 -0.2245 1.4031 -1.2551 3292TIP3 H266451 9.000 5.916 11.970 0.1498 -0.8648 0.5811 3293TIP3 OH266452 2.267 5.321 3.424 -0.5204 -0.2853 -0.4582 3293TIP3 H166453 2.286 5.248 3.365 0.8651 0.9779 -1.6604 3293TIP3 H266454 2.353 5.350 3.454 -0.9895 1.3565 -0.6316 3294TIP3 OH266455 4.545 0.284 3.757 -0.3713 0.0913 0.1304 3294TIP3 H166456 4.461 0.241 3.743 -0.1379 -0.2375 -0.2791 3294TIP3 H266457 4.607 0.235 3.703 0.2198 -0.0937 0.9549 3295TIP3 OH266458 11.763 0.460 9.321 0.3364 0.4258 0.0144 3295TIP3 H166459 11.693 0.457 9.387 0.9523 2.0614 0.7899 3295TIP3 H266460 11.824 0.391 9.348 -0.6291 -0.5985 -0.3114 3296TIP3 OH266461 5.858 10.955 8.360 -0.4910 -0.9262 0.4847 3296TIP3 H166462 5.856 11.050 8.367 1.0102 -0.9265 1.4387 3296TIP3 H266463 5.778 10.926 8.404 -0.7171 -0.1270 0.6197 3297TIP3 OH266464 10.173 0.449 4.306 0.4609 0.0116 0.9783 3297TIP3 H166465 10.198 0.489 4.390 -1.0860 0.9954 0.9988 3297TIP3 H266466 10.113 0.378 4.330 -0.5974 0.7879 0.6856 3298TIP3 OH266467 7.327 0.522 2.470 0.0147 0.1603 0.0725 3298TIP3 H166468 7.247 0.536 2.521 0.3528 -1.0682 1.0137 3298TIP3 H266469 7.391 0.493 2.535 1.7756 2.7985 -0.3552 3299TIP3 OH266470 11.728 0.372 12.229 0.3624 0.3498 0.0857 3299TIP3 H166471 11.797 0.434 12.207 -0.2004 0.8021 -0.4504 3299TIP3 H266472 11.697 0.400 12.315 0.4896 0.4620 0.0951 3300TIP3 OH266473 6.673 2.315 2.416 0.9472 0.5607 0.4606 3300TIP3 H166474 6.631 2.276 2.339 0.6855 0.3699 0.6997 3300TIP3 H266475 6.756 2.267 2.424 0.1365 -0.7693 1.4255 3301TIP3 OH266476 8.570 6.695 0.807 0.0303 -0.2540 -0.9466 3301TIP3 H166477 8.632 6.763 0.784 -1.7201 2.1259 0.8760 3301TIP3 H266478 8.570 6.636 0.731 2.5878 0.9957 -2.0355 3302TIP3 OH266479 0.215 4.376 8.268 0.2706 0.0162 -0.2205 3302TIP3 H166480 0.208 4.411 8.179 0.8710 1.2251 0.1842 3302TIP3 H266481 0.178 4.444 8.324 -0.0900 -0.7252 0.4717 3303TIP3 OH266482 6.765 11.105 12.003 -0.9274 0.1406 0.1333 3303TIP3 H166483 6.728 11.016 12.012 -0.5284 0.1566 3.0606 3303TIP3 H266484 6.859 11.091 11.996 -0.7772 0.3165 1.5528 3304TIP3 OH266485 8.734 6.300 8.582 -0.1186 0.0080 -0.2481 3304TIP3 H166486 8.797 6.369 8.561 1.0950 -0.9098 0.2464 3304TIP3 H266487 8.733 6.245 8.504 -1.5635 0.8851 -0.8938 3305TIP3 OH266488 10.616 9.351 2.945 -0.0801 0.0627 -0.2224 3305TIP3 H166489 10.586 9.278 2.892 1.9949 -0.4447 -0.7715 3305TIP3 H266490 10.566 9.426 2.912 0.4846 -0.4063 -2.2714 3306TIP3 OH266491 9.533 11.054 2.481 0.0378 0.3325 -0.8461 3306TIP3 H166492 9.450 11.054 2.529 -0.4472 0.3351 -1.6795 3306TIP3 H266493 9.510 11.026 2.393 0.7453 1.4028 -1.3870 3307TIP3 OH266494 10.128 11.368 3.718 0.3698 -0.2773 -0.4164 3307TIP3 H166495 10.081 11.414 3.649 -1.1086 -2.2792 -0.8226 3307TIP3 H266496 10.103 11.412 3.798 -0.1776 0.2713 -0.8848 3308TIP3 OH266497 9.685 7.132 4.130 0.2069 0.8175 -0.1002 3308TIP3 H166498 9.648 7.117 4.218 0.6081 2.0545 0.3006 3308TIP3 H266499 9.675 7.048 4.086 0.7503 -0.0942 1.4078 3309TIP3 OH266500 8.169 9.511 9.529 0.8358 0.5469 0.2752 3309TIP3 H166501 8.218 9.536 9.607 -1.2095 -0.3982 1.9571 3309TIP3 H266502 8.119 9.589 9.506 1.6706 0.9244 -0.3282 3310TIP3 OH266503 1.840 4.107 2.727 -0.2919 -0.0087 -0.8872 3310TIP3 H166504 1.904 4.145 2.667 0.8995 0.0404 0.3687 3310TIP3 H266505 1.832 4.016 2.700 1.2359 -0.3270 -0.3014 3311TIP3 OH266506 5.770 11.416 12.462 -1.1521 0.6067 -0.0821 3311TIP3 H166507 5.790 11.495 12.513 0.8684 1.4557 -2.0064 3311TIP3 H266508 5.853 11.368 12.460 -1.5017 0.0187 -1.5218 3312TIP3 OH266509 8.345 9.783 2.937 0.5675 -0.5584 0.3797 3312TIP3 H166510 8.348 9.879 2.927 1.5981 -0.7294 -1.2383 3312TIP3 H266511 8.302 9.752 2.858 -0.1636 -1.4269 1.1056 3313TIP3 OH266512 0.115 10.529 8.879 0.2649 -0.3644 -0.2117 3313TIP3 H166513 0.123 10.614 8.922 0.8217 -1.0206 1.0388 3313TIP3 H266514 0.204 10.509 8.849 0.9453 -2.0131 2.5609 3314TIP3 OH266515 7.400 5.539 8.831 1.0251 0.9728 0.2720 3314TIP3 H166516 7.418 5.449 8.804 -0.4000 1.1529 -1.4782 3314TIP3 H266517 7.361 5.530 8.918 -1.2189 -0.3671 -0.7761 3315TIP3 OH266518 2.928 5.645 3.370 -0.3019 -0.3255 -0.1056 3315TIP3 H166519 2.922 5.560 3.414 -0.4669 0.8548 2.3433 3315TIP3 H266520 2.985 5.629 3.295 0.0911 -2.4751 0.5704 3316TIP3 OH266521 1.751 7.770 3.270 -0.5228 0.2241 0.4495 3316TIP3 H166522 1.716 7.720 3.196 -1.0941 1.4681 -0.1502 3316TIP3 H266523 1.837 7.731 3.286 -0.5797 -0.3743 -0.5745 3317TIP3 OH266524 7.325 2.586 3.535 -0.2967 -0.2155 -0.2104 3317TIP3 H166525 7.290 2.658 3.587 0.5077 -0.3304 0.5188 3317TIP3 H266526 7.330 2.513 3.597 -0.1423 -0.6020 -0.6766 3318TIP3 OH266527 8.613 5.997 1.761 -0.2282 -0.1215 0.4874 3318TIP3 H166528 8.699 6.033 1.740 -0.2795 1.6099 2.7695 3318TIP3 H266529 8.582 5.957 1.680 1.1270 2.4921 -1.4487 3319TIP3 OH266530 4.320 5.194 2.747 0.1138 -0.1650 0.1210 3319TIP3 H166531 4.274 5.150 2.676 0.7830 0.1491 -0.5180 3319TIP3 H266532 4.298 5.287 2.736 0.4492 -0.0815 0.1445 3320TIP3 OH266533 8.201 11.654 12.644 -1.1070 0.1393 -0.0479 3320TIP3 H166534 8.115 11.686 12.615 -1.2995 0.5803 0.9689 3320TIP3 H266535 8.252 11.734 12.657 -0.9799 -0.0606 0.6826 3321TIP3 OH266536 5.170 9.251 10.516 -0.0733 -0.2615 0.8130 3321TIP3 H166537 5.094 9.274 10.462 0.8940 -0.2977 -0.6387 3321TIP3 H266538 5.225 9.199 10.457 2.8424 2.8309 0.4838 3322TIP3 OH266539 6.734 9.701 12.655 0.8162 -0.1065 -0.1467 3322TIP3 H166540 6.829 9.704 12.654 0.8465 -0.7366 0.5623 3322TIP3 H266541 6.709 9.749 12.734 0.5126 0.6694 -0.7026 3323TIP3 OH266542 6.684 11.422 2.030 -0.6214 -0.5381 0.9362 3323TIP3 H166543 6.719 11.377 2.106 -1.2007 -1.3007 0.7632 3323TIP3 H266544 6.755 11.420 1.966 -0.0903 0.2028 1.4708 3324TIP3 OH266545 2.236 7.316 12.849 1.1599 -0.1053 0.2254 3324TIP3 H166546 2.314 7.279 12.889 1.0537 -0.5014 0.0645 3324TIP3 H266547 2.256 7.321 12.756 0.2176 -2.1961 -0.1289 3325TIP3 OH266548 2.658 3.482 0.885 -0.0013 -0.0403 0.7378 3325TIP3 H166549 2.690 3.564 0.848 0.3044 -0.7886 -0.7551 3325TIP3 H266550 2.607 3.442 0.814 -0.4637 -0.9519 1.5638 3326TIP3 OH266551 3.776 7.966 8.744 -0.4890 -0.0130 0.2272 3326TIP3 H166552 3.723 8.037 8.780 -1.8982 -0.1501 -1.4577 3326TIP3 H266553 3.729 7.886 8.768 1.2022 -0.4797 2.3040 3327TIP3 OH266554 1.103 4.820 8.713 -0.4162 -0.2083 -0.0507 3327TIP3 H166555 1.178 4.859 8.667 1.4057 -1.0312 2.0571 3327TIP3 H266556 1.125 4.829 8.806 -1.1596 -3.7546 0.6099 3328TIP3 OH266557 4.013 7.897 2.441 -0.1009 0.6232 0.3159 3328TIP3 H166558 3.995 7.826 2.502 -0.8843 2.2256 2.0543 3328TIP3 H266559 4.013 7.976 2.495 -1.3745 2.2077 -1.8164 3329TIP3 OH266560 5.770 9.887 9.290 -0.8336 0.8965 -0.5643 3329TIP3 H166561 5.793 9.796 9.275 0.7146 0.6703 2.4332 3329TIP3 H266562 5.677 9.885 9.312 -1.2734 0.3493 -2.3253 3330TIP3 OH266563 5.529 3.934 0.289 0.1508 -0.1557 0.7588 3330TIP3 H166564 5.442 3.901 0.269 -0.5073 1.6745 0.4142 3330TIP3 H266565 5.559 3.975 0.208 0.7212 0.5164 1.2940 3331TIP3 OH266566 7.267 8.145 0.602 0.1813 0.0713 -0.1775 3331TIP3 H166567 7.272 8.224 0.548 -2.9638 0.9959 0.6811 3331TIP3 H266568 7.197 8.093 0.561 1.0373 -1.4822 0.2668 3332TIP3 OH266569 4.371 3.261 12.169 -0.2147 0.5887 0.1158 3332TIP3 H166570 4.338 3.184 12.215 0.2707 -0.0185 -0.5272 3332TIP3 H266571 4.417 3.312 12.237 -1.3983 0.8346 0.7539 3333TIP3 OH266572 5.439 10.660 11.902 -0.1252 0.1642 0.1236 3333TIP3 H166573 5.510 10.649 11.965 -3.4845 0.2624 4.3674 3333TIP3 H266574 5.421 10.572 11.870 1.8114 0.1513 -1.1122 3334TIP3 OH266575 10.893 1.686 3.436 -0.2227 -0.1008 0.5736 3334TIP3 H166576 10.828 1.645 3.493 -1.3862 1.5137 0.4747 3334TIP3 H266577 10.955 1.727 3.497 -0.7127 0.4800 0.6900 3335TIP3 OH266578 4.403 3.608 3.272 0.0852 0.2698 -0.0067 3335TIP3 H166579 4.479 3.660 3.298 -0.0851 1.1528 -1.1752 3335TIP3 H266580 4.331 3.643 3.324 0.4485 -0.5631 1.0975 3336TIP3 OH266581 10.798 5.829 11.368 0.1310 0.0506 -0.0679 3336TIP3 H166582 10.863 5.890 11.332 0.5413 -0.1421 0.3310 3336TIP3 H266583 10.715 5.876 11.361 0.4257 0.6228 0.1403 3337TIP3 OH266584 5.145 1.168 9.857 0.3574 -0.0419 -0.4520 3337TIP3 H166585 5.156 1.182 9.763 -2.1421 -1.7641 -1.1145 3337TIP3 H266586 5.052 1.183 9.873 0.6088 -0.3520 1.6591 3338TIP3 OH266587 11.632 1.437 10.902 0.4288 0.2172 -0.7573 3338TIP3 H166588 11.657 1.353 10.863 -0.9985 -0.4160 -0.4032 3338TIP3 H266589 11.671 1.435 10.990 0.0332 -0.3109 -0.5795 3339TIP3 OH266590 6.440 1.271 10.550 -0.2010 0.4143 0.0363 3339TIP3 H166591 6.504 1.309 10.611 -0.1439 0.3334 0.0267 3339TIP3 H266592 6.484 1.193 10.516 -0.5991 -0.0683 0.6005 3340TIP3 OH266593 10.818 8.657 0.663 0.0048 -0.1378 -0.3499 3340TIP3 H166594 10.776 8.701 0.589 0.5643 0.8590 -0.0818 3340TIP3 H266595 10.865 8.584 0.624 -1.9352 -1.3018 -0.6720 3341TIP3 OH266596 6.877 2.519 2.611 -0.7497 0.0614 -0.6297 3341TIP3 H166597 6.925 2.467 2.547 -1.2080 -0.7803 -0.3078 3341TIP3 H266598 6.938 2.532 2.684 -1.0289 -1.1095 -0.1671 3342TIP3 OH266599 1.434 10.310 2.063 0.3764 0.0963 -0.2126 3342TIP3 H166600 1.511 10.303 2.120 1.1384 0.2469 -1.1934 3342TIP3 H266601 1.467 10.288 1.975 -0.4260 1.3471 -0.8619 3343TIP3 OH266602 3.275 0.835 10.379 -0.7034 0.5441 0.3404 3343TIP3 H166603 3.315 0.915 10.347 -1.6128 0.8960 0.0630 3343TIP3 H266604 3.210 0.863 10.444 0.4077 -0.0987 1.7817 3344TIP3 OH266605 3.756 1.455 9.162 0.1553 0.1426 -0.2580 3344TIP3 H166606 3.714 1.441 9.247 -1.7032 0.5594 -1.0493 3344TIP3 H266607 3.737 1.375 9.113 0.2982 0.3374 -0.6336 3345TIP3 OH266608 11.275 2.006 0.387 0.0385 0.0060 0.2000 3345TIP3 H166609 11.281 2.075 0.453 -1.3282 -0.4857 0.8813 3345TIP3 H266610 11.360 1.963 0.390 -0.4222 -0.9128 2.7105 3346TIP3 OH266611 4.263 4.580 1.665 -0.5313 -0.0307 0.0856 3346TIP3 H166612 4.349 4.548 1.691 -1.5416 -3.3436 -0.1057 3346TIP3 H266613 4.257 4.558 1.572 -1.3950 0.6253 -0.0210 3347TIP3 OH266614 11.744 0.745 3.701 -0.4014 -0.3592 0.7164 3347TIP3 H166615 11.739 0.702 3.615 -1.2308 -0.9880 1.0594 3347TIP3 H266616 11.729 0.674 3.763 -0.3950 0.1927 1.3557 3348TIP3 OH266617 7.006 2.722 11.874 -0.4653 -0.1607 0.2320 3348TIP3 H166618 7.077 2.659 11.859 -0.5829 -0.3226 0.3436 3348TIP3 H266619 6.990 2.761 11.788 0.7186 0.9164 0.4706 3349TIP3 OH266620 8.780 2.697 2.343 -0.1479 -0.3683 0.6645 3349TIP3 H166621 8.828 2.779 2.337 -0.3812 -0.3270 -0.8445 3349TIP3 H266622 8.848 2.629 2.349 0.1214 -0.2691 -0.9284 3350TIP3 OH266623 2.292 5.422 8.595 0.0577 0.3968 0.2124 3350TIP3 H166624 2.301 5.340 8.643 0.5265 0.1459 -0.2911 3350TIP3 H266625 2.223 5.405 8.530 -0.4636 0.6839 0.6865 3351TIP3 OH266626 2.084 2.880 1.343 0.2581 -0.2066 -0.6319 3351TIP3 H166627 2.013 2.820 1.366 -0.6979 1.1819 0.2060 3351TIP3 H266628 2.047 2.968 1.358 2.4213 0.5567 0.7537 3352TIP3 OH266629 2.951 10.511 4.150 -0.1168 0.0098 0.4243 3352TIP3 H166630 2.860 10.543 4.151 0.2063 1.1125 -1.0803 3352TIP3 H266631 2.995 10.560 4.219 -0.4835 0.0327 0.6466 3353TIP3 OH266632 6.362 11.111 0.795 0.2602 0.4158 -0.2159 3353TIP3 H166633 6.421 11.038 0.775 -0.2899 -0.6582 1.8046 3353TIP3 H266634 6.274 11.075 0.778 -0.0279 0.4953 1.0259 3354TIP3 OH266635 4.851 0.680 12.049 -0.4061 0.5314 -0.2165 3354TIP3 H166636 4.908 0.682 11.973 0.3882 0.8456 0.3758 3354TIP3 H266637 4.817 0.590 12.052 0.1461 0.3119 -0.5012 3355TIP3 OH266638 4.541 8.570 4.790 0.4306 0.2171 0.0755 3355TIP3 H166639 4.468 8.525 4.832 -1.0986 1.9262 -0.6039 3355TIP3 H266640 4.535 8.660 4.821 2.8558 0.2627 0.6996 3356TIP3 OH266641 2.143 6.477 9.398 0.4795 -0.3513 0.2729 3356TIP3 H166642 2.181 6.561 9.423 1.1137 -0.3460 -0.6891 3356TIP3 H266643 2.062 6.499 9.352 1.0641 -0.2161 -0.7185 3357TIP3 OH266644 6.437 6.251 8.158 -0.4223 0.3027 0.6384 3357TIP3 H166645 6.437 6.175 8.216 -0.9366 -2.1553 -2.3686 3357TIP3 H266646 6.366 6.234 8.096 -0.1698 2.9963 -0.5292 3358TIP3 OH266647 1.461 4.192 1.503 1.0018 0.4898 0.0974 3358TIP3 H166648 1.505 4.266 1.462 1.1956 0.1681 -0.2887 3358TIP3 H266649 1.504 4.115 1.466 0.0238 0.1599 -0.3991 3359TIP3 OH266650 11.581 5.095 1.131 -0.1978 0.1081 0.5041 3359TIP3 H166651 11.641 5.168 1.146 1.2449 -0.8785 -0.2782 3359TIP3 H266652 11.494 5.135 1.135 0.5369 1.8307 0.2568 3360TIP3 OH266653 10.240 6.202 1.555 0.0221 -0.1797 0.1337 3360TIP3 H166654 10.326 6.230 1.588 0.3169 -1.0608 0.1296 3360TIP3 H266655 10.240 6.229 1.463 -0.6137 1.8578 0.6626 3361TIP3 OH266656 10.367 6.592 3.066 0.2347 0.3100 0.8018 3361TIP3 H166657 10.457 6.623 3.054 0.5602 -0.9363 -0.3291 3361TIP3 H266658 10.369 6.543 3.148 1.0425 -1.0516 0.0282 3362TIP3 OH266659 1.440 10.553 2.233 0.3220 -0.0476 0.0123 3362TIP3 H166660 1.386 10.618 2.188 -3.2439 -1.4265 1.8585 3362TIP3 H266661 1.465 10.491 2.165 0.2259 1.0317 -1.0372 3363TIP3 OH266662 2.865 5.407 12.234 -0.6663 0.1412 0.1231 3363TIP3 H166663 2.891 5.382 12.146 0.7981 0.8815 0.3067 3363TIP3 H266664 2.940 5.458 12.268 -0.0230 -2.2879 2.7499 3364TIP3 OH266665 6.908 11.704 9.755 0.2647 -0.3351 -0.6967 3364TIP3 H166666 6.868 11.731 9.672 0.4394 -1.9308 -1.3545 3364TIP3 H266667 6.880 11.769 9.818 0.6345 1.2981 -2.1342 3365TIP3 OH266668 3.311 0.205 1.184 -0.0086 -0.0310 0.5633 3365TIP3 H166669 3.378 0.247 1.130 0.0923 -0.8124 0.0612 3365TIP3 H266670 3.245 0.273 1.197 -0.6310 -0.1377 -1.5972 3366TIP3 OH266671 9.040 0.147 2.149 -0.4617 0.4223 -0.3568 3366TIP3 H166672 9.051 0.239 2.126 -0.5210 0.1636 -1.4453 3366TIP3 H266673 9.030 0.102 2.065 -0.8351 -0.5258 0.1853 3367TIP3 OH266674 8.199 4.730 3.791 0.7324 0.9055 0.5021 3367TIP3 H166675 8.120 4.779 3.768 0.0397 -1.6275 -3.5912 3367TIP3 H266676 8.175 4.682 3.870 -0.9367 1.9931 0.7148 3368TIP3 OH266677 6.201 1.859 4.282 -0.4734 -0.1253 0.3964 3368TIP3 H166678 6.293 1.861 4.309 -0.1835 0.8567 -0.5677 3368TIP3 H266679 6.194 1.783 4.225 -0.3306 -0.3705 0.7051 3369TIP3 OH266680 4.781 10.735 8.773 0.2654 -0.1555 0.1456 3369TIP3 H166681 4.746 10.648 8.754 1.2669 -0.7326 0.8455 3369TIP3 H266682 4.751 10.789 8.700 -0.4318 -1.0647 -0.2657 3370TIP3 OH266683 7.402 7.988 12.159 -0.1357 0.6325 0.2344 3370TIP3 H166684 7.338 8.052 12.130 -0.5033 0.5684 0.8982 3370TIP3 H266685 7.379 7.908 12.111 -0.2908 0.7255 0.1529 3371TIP3 OH266686 0.274 2.411 4.068 0.4499 0.5555 0.0364 3371TIP3 H166687 0.348 2.448 4.116 0.3954 -0.9998 1.4371 3371TIP3 H266688 0.227 2.358 4.133 0.4932 -1.8654 -1.7270 3372TIP3 OH266689 5.092 9.852 4.031 -0.4780 -0.2474 0.7124 3372TIP3 H166690 5.090 9.758 4.018 0.4631 -0.1980 0.1293 3372TIP3 H266691 5.123 9.888 3.948 -0.2293 0.5289 1.1208 3373TIP3 OH266692 4.669 3.411 9.253 0.5466 0.1247 -0.2437 3373TIP3 H166693 4.714 3.496 9.256 -1.4774 1.2488 0.2666 3373TIP3 H266694 4.693 3.368 9.335 1.0897 0.4798 -0.2105 3374TIP3 OH266695 1.849 3.911 12.441 0.5588 0.1446 0.4116 3374TIP3 H166696 1.776 3.856 12.411 1.3876 -1.8361 1.7835 3374TIP3 H266697 1.810 3.997 12.455 -2.1543 -1.3154 3.2065 3375TIP3 OH266698 8.741 4.524 10.672 0.7048 -0.0577 0.0067 3375TIP3 H166699 8.696 4.453 10.720 -0.5162 1.4012 1.1333 3375TIP3 H266700 8.697 4.527 10.587 0.4012 -0.3126 0.1516 3376TIP3 OH266701 11.203 9.363 0.476 -0.1560 -0.0823 0.1538 3376TIP3 H166702 11.195 9.268 0.475 0.1792 -0.1156 0.5281 3376TIP3 H266703 11.115 9.395 0.495 -0.2945 -0.3144 -0.1013 3377TIP3 OH266704 7.681 3.488 0.621 0.0456 -0.1444 -0.5394 3377TIP3 H166705 7.747 3.466 0.687 -0.2954 0.3312 -0.0323 3377TIP3 H266706 7.624 3.411 0.617 1.0043 -0.8510 -1.4823 3378TIP3 OH266707 9.571 5.179 11.158 -0.6254 0.2477 -0.1532 3378TIP3 H166708 9.477 5.161 11.171 -1.1857 3.1861 0.6122 3378TIP3 H266709 9.576 5.213 11.068 -0.5561 1.3319 0.2451 3379TIP3 OH266710 2.190 4.059 10.002 -0.1465 -0.0772 0.2738 3379TIP3 H166711 2.253 4.029 10.067 -0.9283 -1.4691 0.4235 3379TIP3 H266712 2.142 4.129 10.046 0.3507 0.0394 0.6451 3380TIP3 OH266713 10.393 0.603 0.608 0.1460 -0.0984 -0.1840 3380TIP3 H166714 10.474 0.552 0.613 -0.2262 -0.5735 2.9940 3380TIP3 H266715 10.419 0.693 0.624 0.3547 0.2748 -2.3048 3381TIP3 OH266716 8.434 9.143 1.641 -0.5601 -0.6843 0.4889 3381TIP3 H166717 8.372 9.167 1.572 0.8178 0.6269 -0.3269 3381TIP3 H266718 8.470 9.059 1.613 1.3068 0.6630 -1.3615 3382TIP3 OH266719 10.018 6.352 0.749 -0.0800 0.0607 0.3398 3382TIP3 H166720 10.014 6.261 0.777 0.9674 -0.3314 -0.7045 3382TIP3 H266721 10.022 6.402 0.831 -0.0142 -0.8689 0.9169 3383TIP3 OH266722 4.370 0.591 12.396 0.3376 0.6276 0.2959 3383TIP3 H166723 4.400 0.509 12.435 -0.7842 -0.2999 -0.7369 3383TIP3 H266724 4.436 0.613 12.331 -0.4034 -0.6259 -0.9318 3384TIP3 OH266725 11.469 9.971 1.892 0.3370 0.0436 0.4665 3384TIP3 H166726 11.421 9.912 1.950 -1.1911 -0.7144 -1.4262 3384TIP3 H266727 11.408 10.043 1.876 0.4064 -0.1488 -0.7689 3385TIP3 OH266728 5.397 6.675 11.013 0.0210 -0.2624 0.3461 3385TIP3 H166729 5.345 6.619 11.070 1.0113 -0.9412 0.5942 3385TIP3 H266730 5.415 6.622 10.936 1.0076 -0.3202 0.6025 3386TIP3 OH266731 1.404 8.422 3.763 -0.9623 -0.3749 0.3472 3386TIP3 H166732 1.322 8.374 3.753 -0.9303 0.0581 -2.8320 3386TIP3 H266733 1.472 8.357 3.746 -0.7314 -0.2065 0.6250 3387TIP3 OH266734 9.551 7.354 3.685 0.7664 0.2642 -0.3306 3387TIP3 H166735 9.508 7.354 3.770 0.1929 2.1267 -0.5813 3387TIP3 H266736 9.513 7.280 3.638 -2.3696 1.9075 -0.6074 3388TIP3 OH266737 9.378 4.045 3.658 -0.6010 -0.3989 0.1935 3388TIP3 H166738 9.458 4.033 3.607 -1.4167 -0.1923 -1.1916 3388TIP3 H266739 9.352 4.136 3.642 -0.6032 -0.1504 1.4376 3389TIP3 OH266740 0.685 7.607 0.566 -0.1854 -0.1612 -0.0189 3389TIP3 H166741 0.643 7.604 0.480 1.0805 0.3353 -0.6849 3389TIP3 H266742 0.680 7.699 0.592 -0.0311 -0.1970 0.1404 3390TIP3 OH266743 6.028 8.017 9.314 -0.0201 -0.0865 -0.3392 3390TIP3 H166744 6.056 8.107 9.326 -0.0037 -0.0753 -0.4552 3390TIP3 H266745 5.992 8.014 9.225 1.0711 -0.4581 -0.7913 3391TIP3 OH266746 7.642 2.566 9.829 0.0860 0.4044 0.0098 3391TIP3 H166747 7.569 2.504 9.829 0.1196 0.3590 0.6119 3391TIP3 H266748 7.662 2.579 9.922 1.7031 -0.5763 -0.1771 3392TIP3 OH266749 8.233 3.642 0.230 1.0116 0.1493 -0.2360 3392TIP3 H166750 8.236 3.721 0.284 1.5745 0.0046 -0.0445 3392TIP3 H266751 8.144 3.639 0.196 0.6779 0.2869 0.6163 3393TIP3 OH266752 7.984 8.316 3.331 0.0675 0.0154 0.6248 3393TIP3 H166753 8.054 8.372 3.298 -0.5311 0.1230 -0.5294 3393TIP3 H266754 7.913 8.377 3.354 -0.3377 -0.2063 -0.0036 3394TIP3 OH266755 10.951 1.372 9.321 0.6533 -0.0786 -0.2299 3394TIP3 H166756 10.896 1.412 9.253 -0.0411 -0.8501 -0.1457 3394TIP3 H266757 10.904 1.390 9.403 -0.2475 -1.9354 -0.2913 3395TIP3 OH266758 8.058 9.985 3.960 0.1835 -0.3578 0.1185 3395TIP3 H166759 8.009 10.034 4.026 -0.6225 -2.3177 1.0822 3395TIP3 H266760 8.149 9.991 3.987 0.0805 0.4708 0.2894 3396TIP3 OH266761 7.934 6.581 10.047 -0.0907 0.0768 -0.0731 3396TIP3 H166762 7.867 6.538 10.099 -0.8194 -0.4893 -1.4297 3396TIP3 H266763 7.894 6.594 9.961 0.8634 1.5242 -0.3441 3397TIP3 OH266764 9.538 10.763 4.255 -0.1241 0.1095 -0.2211 3397TIP3 H166765 9.558 10.675 4.222 -2.7872 -0.5633 -0.2689 3397TIP3 H266766 9.442 10.767 4.256 -0.0967 3.1034 -0.4047 3398TIP3 OH266767 0.056 9.376 9.980 0.6665 -0.6259 0.5847 3398TIP3 H166768 0.067 9.281 9.970 1.4286 -0.5984 1.0735 3398TIP3 H266769 0.018 9.386 10.067 -0.0002 -0.5082 0.2876 3399TIP3 OH266770 9.260 9.384 8.359 0.2425 0.3656 0.7070 3399TIP3 H166771 9.351 9.368 8.386 0.6458 0.4532 -0.5436 3399TIP3 H266772 9.215 9.405 8.441 1.3657 0.4220 1.3435 3400TIP3 OH266773 11.324 1.170 3.840 0.6456 0.3211 0.1429 3400TIP3 H166774 11.368 1.195 3.759 -0.6642 -1.2463 -1.1208 3400TIP3 H266775 11.318 1.075 3.837 -2.7174 0.3855 0.1842 3401TIP3 OH266776 8.263 5.404 12.818 -0.3859 0.4097 0.4084 3401TIP3 H166777 8.266 5.405 12.723 -1.0579 0.3708 0.3822 3401TIP3 H266778 8.338 5.458 12.845 0.0972 0.0189 -0.1273 3402TIP3 OH266779 7.377 7.108 11.294 0.2394 0.6291 -0.2295 3402TIP3 H166780 7.388 7.080 11.203 1.7633 2.0382 -0.5234 3402TIP3 H266781 7.337 7.194 11.288 -0.2878 0.4423 0.4777 3403TIP3 OH266782 3.916 0.043 1.656 0.4231 -0.2034 -0.3283 3403TIP3 H166783 3.834 -0.006 1.665 0.7261 -0.6260 0.2187 3403TIP3 H266784 3.895 0.115 1.596 -0.6235 0.2899 0.5961 3404TIP3 OH266785 6.129 10.302 4.398 0.0491 0.6446 -1.0828 3404TIP3 H166786 6.077 10.361 4.453 -0.2043 -1.5286 1.1753 3404TIP3 H266787 6.074 10.224 4.388 1.3157 -0.1707 -1.9338 3405TIP3 OH266788 0.993 7.538 0.068 -0.6099 0.5212 -0.0325 3405TIP3 H166789 1.064 7.507 0.013 -0.9012 2.0397 -1.3303 3405TIP3 H266790 1.015 7.505 0.156 0.3633 -1.1268 -0.8362 3406TIP3 OH266791 11.428 11.676 3.634 -0.1491 0.3496 0.2095 3406TIP3 H166792 11.503 11.631 3.674 -0.1975 -0.5839 -0.7188 3406TIP3 H266793 11.353 11.648 3.686 0.1616 1.5258 1.3350 3407TIP3 OH266794 5.046 2.881 2.687 1.1474 0.3270 0.9871 3407TIP3 H166795 5.115 2.918 2.742 0.7294 2.4577 0.1717 3407TIP3 H266796 4.995 2.957 2.659 -0.9465 -1.0885 0.7702 3408TIP3 OH266797 6.837 0.931 4.269 0.0082 0.3779 0.3130 3408TIP3 H166798 6.816 0.840 4.289 1.3144 -0.0813 -0.3433 3408TIP3 H266799 6.759 0.979 4.296 -0.1992 -0.7705 1.9108 3409TIP3 OH266800 0.919 2.072 9.765 -0.0390 -0.0709 -0.1597 3409TIP3 H166801 0.841 2.060 9.711 0.3220 -1.0428 -0.4925 3409TIP3 H266802 0.897 2.030 9.849 0.1771 -0.4875 -0.3088 3410TIP3 OH266803 5.022 9.021 10.019 0.2701 0.6931 -0.1139 3410TIP3 H166804 5.002 9.089 9.954 0.3788 3.4624 2.4964 3410TIP3 H266805 5.102 9.052 10.062 -0.3643 -0.3962 2.0186 3411TIP3 OH266806 5.106 7.722 1.389 0.0021 0.4514 0.4477 3411TIP3 H166807 5.097 7.803 1.438 0.3415 0.2482 0.8584 3411TIP3 H266808 5.151 7.662 1.449 -0.7694 -0.2307 0.3663 3412TIP3 OH266809 9.749 3.082 11.324 0.1103 -0.3611 0.0152 3412TIP3 H166810 9.725 3.073 11.232 0.7878 0.1934 -0.2232 3412TIP3 H266811 9.843 3.095 11.323 -0.0752 1.1943 0.6775 3413TIP3 OH266812 3.153 11.819 1.807 -0.6368 -0.2357 -0.0975 3413TIP3 H166813 3.141 11.726 1.788 -0.6075 -0.2592 -0.0054 3413TIP3 H266814 3.247 11.830 1.816 -0.6405 -0.1970 -0.1085 3414TIP3 OH266815 3.927 6.753 9.529 -0.1475 -0.9655 0.1469 3414TIP3 H166816 3.850 6.807 9.513 0.3025 0.5960 2.6903 3414TIP3 H266817 3.986 6.773 9.457 -1.4786 -1.0483 -1.0209 3415TIP3 OH266818 0.444 3.925 10.072 -0.1013 -0.4542 0.2289 3415TIP3 H166819 0.371 3.869 10.045 0.2680 -0.1910 -1.4436 3415TIP3 H266820 0.403 4.003 10.108 -0.7151 0.1355 -1.6301 3416TIP3 OH266821 8.550 0.822 4.049 -0.3009 0.8423 -0.2578 3416TIP3 H166822 8.498 0.785 4.120 1.2178 1.0736 1.0403 3416TIP3 H266823 8.566 0.913 4.077 -1.8474 1.7884 -2.1730 3417TIP3 OH266824 1.561 5.166 1.656 -0.1146 -0.2359 -0.1445 3417TIP3 H166825 1.588 5.075 1.644 -0.2539 -0.2163 -0.6304 3417TIP3 H266826 1.472 5.169 1.623 -1.2852 -0.6106 2.6902 3418TIP3 OH266827 5.976 0.726 8.932 0.5512 -0.5329 -0.2632 3418TIP3 H166828 5.933 0.779 8.999 -0.7782 1.0024 -2.2054 3418TIP3 H266829 5.924 0.646 8.928 0.6680 -0.6552 0.5585 3419TIP3 OH266830 3.070 7.748 2.193 0.5253 0.2341 -0.4455 3419TIP3 H166831 3.016 7.824 2.172 -1.3153 -0.2981 1.8780 3419TIP3 H266832 3.067 7.743 2.289 0.6783 -2.6795 -0.5122 3420TIP3 OH266833 7.512 0.177 12.462 0.2149 -0.4922 0.3599 3420TIP3 H166834 7.427 0.133 12.462 -1.1196 1.8736 1.9082 3420TIP3 H266835 7.539 0.177 12.554 0.7461 0.7859 0.2241 3421TIP3 OH266836 3.613 5.542 2.834 -0.1959 0.1445 -0.0767 3421TIP3 H166837 3.676 5.566 2.902 -0.7353 -1.1079 0.9218 3421TIP3 H266838 3.550 5.614 2.832 0.3347 0.6209 0.0852 3422TIP3 OH266839 8.397 9.454 12.819 -0.2185 -0.6555 0.5527 3422TIP3 H166840 8.330 9.394 12.788 0.2466 -0.9671 0.1297 3422TIP3 H266841 8.350 9.535 12.837 -0.3917 -0.1611 -1.8258 3423TIP3 OH266842 4.368 1.087 11.768 -0.5685 0.3139 0.3659 3423TIP3 H166843 4.317 1.158 11.807 -1.0107 0.9696 -1.3198 3423TIP3 H266844 4.382 1.114 11.677 0.8099 -0.9363 0.1653 3424TIP3 OH266845 0.246 0.602 4.217 0.4980 0.4070 -0.2117 3424TIP3 H166846 0.245 0.595 4.313 2.6423 1.1560 -0.1012 3424TIP3 H266847 0.183 0.536 4.189 -0.3081 0.2789 1.7089 3425TIP3 OH266848 0.987 5.397 9.866 0.2790 0.0796 0.2276 3425TIP3 H166849 0.958 5.306 9.880 1.2969 -0.3019 -0.0398 3425TIP3 H266850 0.911 5.450 9.889 -1.4282 -0.9358 -2.5881 3426TIP3 OH266851 7.201 6.781 3.330 -0.4418 0.4212 0.1963 3426TIP3 H166852 7.284 6.804 3.290 -0.2036 -0.1263 0.3658 3426TIP3 H266853 7.221 6.706 3.387 -1.3265 -0.7460 -0.9635 3427TIP3 OH266854 10.176 0.544 2.830 0.6002 0.0488 0.4302 3427TIP3 H166855 10.229 0.517 2.756 -1.2331 0.2493 -1.0048 3427TIP3 H266856 10.086 0.543 2.798 -0.1762 0.9301 2.4048 3428TIP3 OH266857 2.438 2.723 10.149 0.3651 -0.7882 -0.0346 3428TIP3 H166858 2.511 2.667 10.173 0.1743 -1.1568 -0.3164 3428TIP3 H266859 2.418 2.771 10.230 -0.8818 -2.7049 0.8800 3429TIP3 OH266860 11.323 8.662 11.569 -0.3065 0.3244 -0.3346 3429TIP3 H166861 11.364 8.675 11.484 -2.2876 -0.1943 -1.4305 3429TIP3 H266862 11.322 8.750 11.609 0.3029 0.6355 -0.9846 3430TIP3 OH266863 10.853 1.933 2.982 0.3785 0.1353 0.1559 3430TIP3 H166864 10.845 2.026 3.004 1.0039 0.0502 0.7808 3430TIP3 H266865 10.763 1.900 2.986 0.2983 0.4339 1.2329 3431TIP3 OH266866 5.116 4.989 4.601 -0.4146 -0.3386 0.3350 3431TIP3 H166867 5.101 4.964 4.692 -0.8945 1.3201 0.7459 3431TIP3 H266868 5.190 5.049 4.604 0.7557 -1.6560 -0.6220 3432TIP3 OH266869 5.828 1.962 0.758 0.6401 -0.5946 -0.0549 3432TIP3 H166870 5.768 2.033 0.780 -1.5851 -1.4805 -2.6562 3432TIP3 H266871 5.887 2.001 0.693 0.0312 -0.8355 -0.7661 3433TIP3 OH266872 10.450 11.243 0.285 0.0423 0.4142 -0.7544 3433TIP3 H166873 10.545 11.252 0.283 0.0744 1.2526 1.4339 3433TIP3 H266874 10.421 11.309 0.348 -2.1073 0.8597 -2.1104 3434TIP3 OH266875 9.177 0.490 9.723 0.0472 -0.4102 0.6609 3434TIP3 H166876 9.209 0.407 9.686 -1.1591 -1.8774 2.6970 3434TIP3 H266877 9.197 0.555 9.656 3.3806 -1.8574 0.0438 3435TIP3 OH266878 10.414 6.141 3.646 0.5690 -0.4032 -0.1530 3435TIP3 H166879 10.348 6.080 3.613 -1.3537 1.7541 -0.5512 3435TIP3 H266880 10.427 6.113 3.737 -2.4037 0.1821 0.5821 3436TIP3 OH266881 6.637 3.929 12.655 0.1417 0.8507 -0.5491 3436TIP3 H166882 6.602 3.925 12.566 -0.8724 -1.6815 -0.1276 3436TIP3 H266883 6.730 3.913 12.645 -0.1730 -0.8990 -1.1263 3437TIP3 OH266884 6.033 5.732 8.705 1.0931 -0.6719 0.2619 3437TIP3 H166885 5.965 5.776 8.654 1.1252 -1.3882 -0.4279 3437TIP3 H266886 6.062 5.797 8.769 1.0149 0.2282 -0.6026 3438TIP3 OH266887 10.454 10.450 11.540 -0.1431 -0.2711 0.2293 3438TIP3 H166888 10.371 10.478 11.577 -0.2973 0.2070 -0.4478 3438TIP3 H266889 10.487 10.384 11.600 -1.4926 -1.2014 -0.0159 3439TIP3 OH266890 5.961 10.578 2.712 -0.3552 -0.3614 -0.1433 3439TIP3 H166891 6.008 10.660 2.698 1.5546 -1.5932 -1.4244 3439TIP3 H266892 5.874 10.605 2.741 0.6424 2.0714 0.8851 3440TIP3 OH266893 7.481 11.757 3.544 -0.3465 -0.1896 0.1868 3440TIP3 H166894 7.401 11.800 3.515 -1.0330 -1.1953 0.5420 3440TIP3 H266895 7.518 11.720 3.464 0.4629 1.3319 -0.1934 3441TIP3 OH266896 5.494 8.053 4.072 0.7645 -0.0117 0.2114 3441TIP3 H166897 5.567 8.000 4.103 0.8791 0.9703 1.6962 3441TIP3 H266898 5.452 8.085 4.152 0.6855 2.0991 -0.6324 3442TIP3 OH266899 10.729 9.297 10.728 0.0498 0.0607 -0.2146 3442TIP3 H166900 10.823 9.301 10.742 0.3442 -1.3416 -1.5365 3442TIP3 H266901 10.719 9.277 10.635 -1.5882 1.1147 -0.3110 3443TIP3 OH266902 10.204 10.493 1.197 -0.4266 -0.2289 -0.4968 3443TIP3 H166903 10.196 10.398 1.192 0.3436 -0.5236 2.2066 3443TIP3 H266904 10.115 10.526 1.186 -0.6470 -1.2052 -1.8043 3444TIP3 OH266905 11.491 1.947 12.036 0.0703 -0.0651 -0.3267 3444TIP3 H166906 11.427 2.016 12.055 -1.1898 -1.4014 0.5094 3444TIP3 H266907 11.501 1.950 11.941 -2.3292 -0.6765 -0.6699 3445TIP3 OH266908 3.322 10.328 2.912 0.6804 -0.7419 0.0266 3445TIP3 H166909 3.268 10.260 2.950 -0.5707 -0.1051 -0.5570 3445TIP3 H266910 3.371 10.365 2.986 -0.2619 -0.8123 0.6990 3446TIP3 OH266911 2.698 0.885 0.650 -0.0104 -0.1552 -0.4253 3446TIP3 H166912 2.778 0.865 0.699 -0.6121 -0.2998 0.5227 3446TIP3 H266913 2.636 0.914 0.717 -0.0514 2.2315 -1.4102 3447TIP3 OH266914 8.143 0.344 2.545 -0.5332 0.0918 -0.2426 3447TIP3 H166915 8.226 0.367 2.502 -0.7076 2.0207 0.3372 3447TIP3 H266916 8.076 0.374 2.484 -0.7846 0.7246 0.3343 3448TIP3 OH266917 10.857 3.447 8.978 0.5296 -0.1006 0.2863 3448TIP3 H166918 10.937 3.494 8.952 1.5993 -1.5376 0.8201 3448TIP3 H266919 10.855 3.370 8.921 -2.2883 1.4720 -1.9765 3449TIP3 OH266920 10.221 3.973 0.393 -0.1221 -0.3473 -0.2092 3449TIP3 H166921 10.248 3.966 0.484 -1.0071 0.3648 0.1232 3449TIP3 H266922 10.302 3.991 0.345 0.0773 1.4487 0.7170 3450TIP3 OH266923 11.106 9.356 11.426 -0.2363 0.3551 -0.0426 3450TIP3 H166924 11.117 9.278 11.371 -0.5102 -0.7331 1.3520 3450TIP3 H266925 11.033 9.333 11.484 0.4673 1.1528 1.2063 3451TIP3 OH266926 1.933 0.872 2.091 -0.0927 -0.6811 0.1017 3451TIP3 H166927 1.864 0.821 2.134 -0.0477 0.9430 2.2733 3451TIP3 H266928 2.014 0.833 2.122 -0.0590 0.5930 1.7004 3452TIP3 OH266929 4.560 3.767 11.166 0.1930 -0.6282 0.4210 3452TIP3 H166930 4.590 3.702 11.103 -1.1775 -1.0546 0.1802 3452TIP3 H266931 4.594 3.850 11.133 -0.4990 -0.8475 -0.8953 3453TIP3 OH266932 4.818 2.644 1.326 -0.0132 -0.1287 0.2559 3453TIP3 H166933 4.765 2.664 1.403 1.3316 1.4646 0.8296 3453TIP3 H266934 4.876 2.720 1.316 0.4017 -0.6547 -1.8587 3454TIP3 OH266935 4.234 9.532 11.808 0.5278 0.1083 -0.5338 3454TIP3 H166936 4.278 9.615 11.827 0.3495 0.2265 -0.6345 3454TIP3 H266937 4.203 9.542 11.718 0.7503 -0.1758 -0.6455 3455TIP3 OH266938 4.954 3.236 3.325 0.5009 -0.0256 -0.1768 3455TIP3 H166939 4.877 3.233 3.381 1.0772 -0.2111 0.6386 3455TIP3 H266940 4.970 3.330 3.311 -0.9254 0.0071 -1.9003 3456TIP3 OH266941 2.049 6.419 2.145 -0.0779 0.1357 -0.1513 3456TIP3 H166942 1.973 6.383 2.189 0.2108 -0.5140 -0.1812 3456TIP3 H266943 2.120 6.412 2.209 0.5754 -1.7046 -1.0186 3457TIP3 OH266944 10.682 5.313 8.888 -0.2613 -0.4622 -0.0684 3457TIP3 H166945 10.637 5.383 8.842 1.3630 1.0370 0.4746 3457TIP3 H266946 10.767 5.305 8.843 1.4550 1.1768 2.5754 3458TIP3 OH266947 3.288 5.338 11.299 0.3120 0.3116 0.1864 3458TIP3 H166948 3.306 5.396 11.374 -0.7199 -0.1424 0.8098 3458TIP3 H266949 3.223 5.277 11.332 0.9566 -0.8543 -0.6436 3459TIP3 OH266950 4.053 1.093 9.297 -0.1482 -0.6210 -0.0503 3459TIP3 H166951 4.057 1.147 9.376 -1.2726 -0.7234 0.0895 3459TIP3 H266952 4.105 1.015 9.317 3.6035 1.3392 -1.0724 3460TIP3 OH266953 5.032 3.236 9.345 0.0862 -0.3277 0.1600 3460TIP3 H166954 4.987 3.170 9.397 -1.2686 -0.3986 -1.0775 3460TIP3 H266955 4.993 3.319 9.372 1.3730 -0.0411 1.2799 3461TIP3 OH266956 1.911 1.279 9.099 0.0104 -0.2397 -0.0119 3461TIP3 H166957 1.930 1.291 9.006 1.3085 0.4703 0.3263 3461TIP3 H266958 1.869 1.361 9.125 -2.7645 -1.3712 -0.4936 3462TIP3 OH266959 5.082 5.090 9.530 -0.0340 -0.7987 0.0745 3462TIP3 H166960 5.142 5.095 9.604 1.5641 0.0740 -1.2017 3462TIP3 H266961 5.055 5.181 9.515 -1.6975 -1.1798 0.6204 3463TIP3 OH266962 6.292 11.785 3.566 0.3718 -0.2668 0.2852 3463TIP3 H166963 6.203 11.796 3.601 -0.1964 -3.3244 0.0958 3463TIP3 H266964 6.332 11.720 3.623 0.6883 -2.7162 -2.5116 3464TIP3 OH266965 4.907 10.258 12.841 0.5197 0.2169 -0.2743 3464TIP3 H166966 4.840 10.274 12.775 -0.1426 -3.0459 -0.6049 3464TIP3 H266967 4.861 10.265 12.925 0.3447 0.3798 -0.3861 3465TIP3 OH266968 2.498 4.166 3.677 -0.0631 0.3294 0.0436 3465TIP3 H166969 2.414 4.159 3.631 0.9799 0.4425 -1.9725 3465TIP3 H266970 2.494 4.098 3.744 -2.4328 1.4492 1.1906 3466TIP3 OH266971 8.824 3.269 2.192 -0.4099 -0.0426 -0.4988 3466TIP3 H166972 8.772 3.272 2.272 1.5266 0.7039 0.8118 3466TIP3 H266973 8.771 3.315 2.127 -1.2244 1.0331 0.8685 3467TIP3 OH266974 2.700 6.068 3.240 0.5299 0.1324 -0.1622 3467TIP3 H166975 2.664 6.143 3.192 -0.2259 -0.9629 -1.4021 3467TIP3 H266976 2.776 6.042 3.189 0.2096 -0.5386 -0.3033 3468TIP3 OH266977 2.213 9.857 3.742 -0.3710 -0.4644 -0.0156 3468TIP3 H166978 2.299 9.815 3.748 -1.5587 -3.1791 -0.8894 3468TIP3 H266979 2.172 9.841 3.827 -0.3485 0.1010 0.1069 3469TIP3 OH266980 3.777 10.662 12.476 -0.0751 -0.0975 -0.4748 3469TIP3 H166981 3.735 10.587 12.518 2.9121 -0.7958 1.6601 3469TIP3 H266982 3.724 10.737 12.501 -1.8001 -1.2140 -0.6396 3470TIP3 OH266983 6.833 10.902 11.125 0.4220 -0.0380 0.2103 3470TIP3 H166984 6.824 10.838 11.196 -0.7495 -0.5827 -0.3929 3470TIP3 H266985 6.773 10.871 11.057 0.8242 0.9830 -0.6478 3471TIP3 OH266986 9.542 1.930 -0.023 0.4451 0.5207 0.0722 3471TIP3 H166987 9.607 1.998 -0.008 0.7504 -0.1151 1.8768 3471TIP3 H266988 9.517 1.900 0.065 0.0046 -1.3833 -0.6498 3472TIP3 OH266989 8.242 11.639 9.256 0.1679 -0.0579 -0.1509 3472TIP3 H166990 8.223 11.560 9.306 3.2292 0.8680 2.9008 3472TIP3 H266991 8.201 11.710 9.306 3.8950 0.9737 1.9227 3473TIP3 OH266992 10.502 6.887 4.399 0.1617 0.1947 0.1814 3473TIP3 H166993 10.508 6.896 4.304 -0.2064 -0.8220 0.0530 3473TIP3 H266994 10.442 6.814 4.413 0.1698 0.3662 1.2009 3474TIP3 OH266995 2.941 9.323 4.156 -0.0685 0.0919 -0.3130 3474TIP3 H166996 2.897 9.362 4.231 -0.9585 0.5440 -1.0451 3474TIP3 H266997 2.932 9.228 4.169 -0.8676 0.1794 -0.2275 3475TIP3 OH266998 0.874 7.569 2.759 0.3401 -0.6232 0.3567 3475TIP3 H166999 0.916 7.582 2.674 1.8568 2.4021 1.4253 3475TIP3 H267000 0.901 7.644 2.811 -3.0400 -0.7149 2.5652 3476TIP3 OH267001 10.968 11.315 10.690 -0.4182 0.3131 0.7184 3476TIP3 H167002 10.917 11.369 10.751 -3.1291 -0.6721 -0.5144 3476TIP3 H267003 10.903 11.258 10.649 1.9777 -2.2439 0.2195 3477TIP3 OH267004 1.415 0.585 11.329 -0.5168 -0.1933 0.8130 3477TIP3 H167005 1.327 0.603 11.362 -0.5291 -1.0539 1.2874 3477TIP3 H267006 1.401 0.535 11.249 -0.4679 0.4985 0.3694 3478TIP3 OH267007 3.140 3.509 3.070 0.7798 -0.4074 -0.4402 3478TIP3 H167008 3.070 3.564 3.034 0.1551 0.2306 1.6457 3478TIP3 H267009 3.097 3.454 3.135 2.1177 -0.3511 0.5333 3479TIP3 OH267010 4.608 8.851 10.304 -0.1188 -0.9031 -0.0248 3479TIP3 H167011 4.542 8.884 10.365 -1.4283 -2.7854 -0.3596 3479TIP3 H267012 4.690 8.890 10.335 -1.2995 1.2812 0.5663 3480TIP3 OH267013 1.085 8.522 3.540 -0.3835 0.2114 -0.8891 3480TIP3 H167014 1.028 8.460 3.495 -0.8129 0.8264 -1.2156 3480TIP3 H267015 1.151 8.545 3.475 1.6906 -2.2793 0.2107 3481TIP3 OH267016 11.339 9.131 1.120 -0.8804 -0.3343 0.2252 3481TIP3 H167017 11.305 9.164 1.037 -0.2292 2.1293 0.8337 3481TIP3 H267018 11.268 9.149 1.183 -0.3207 0.4381 0.6593 3482TIP3 OH267019 1.560 4.072 11.103 0.3758 0.2400 0.4901 3482TIP3 H167020 1.465 4.059 11.102 0.1800 1.5008 -0.9727 3482TIP3 H267021 1.571 4.167 11.104 1.5994 0.1644 -1.4028 3483TIP3 OH267022 11.688 8.221 8.083 -0.3608 -0.5797 0.1609 3483TIP3 H167023 11.612 8.197 8.135 -1.3522 -1.9662 -1.8059 3483TIP3 H267024 11.656 8.290 8.024 0.2503 -0.2845 0.1648 3484TIP3 OH267025 5.164 0.566 10.031 0.1880 -0.1467 0.4797 3484TIP3 H167026 5.191 0.482 10.068 -1.4307 -1.1946 -0.5964 3484TIP3 H267027 5.069 0.557 10.018 0.1984 1.3418 -0.9166 3485TIP3 OH267028 7.023 8.203 3.970 0.6618 -0.3609 0.5618 3485TIP3 H167029 6.953 8.217 4.035 0.5382 1.0702 0.1487 3485TIP3 H267030 6.977 8.194 3.887 0.9421 0.4139 0.3117 3486TIP3 OH267031 8.521 2.024 2.820 0.3186 0.0781 -0.3343 3486TIP3 H167032 8.501 2.116 2.801 1.0302 0.4765 0.7473 3486TIP3 H267033 8.570 2.027 2.901 -0.5770 -1.3622 0.2969 3487TIP3 OH267034 2.843 8.749 9.366 0.2241 0.4572 0.4830 3487TIP3 H167035 2.825 8.662 9.402 0.6791 1.3612 3.0511 3487TIP3 H267036 2.759 8.794 9.366 -0.1327 -0.0988 -1.4115 3488TIP3 OH267037 3.788 6.598 2.085 -0.4692 -0.3077 0.3624 3488TIP3 H167038 3.769 6.587 1.991 -0.0181 0.6600 0.1454 3488TIP3 H267039 3.719 6.657 2.116 -0.3041 -0.1981 0.5195 3489TIP3 OH267040 8.462 7.980 2.188 0.5827 0.3981 -0.3260 3489TIP3 H167041 8.444 7.999 2.280 1.1744 0.2008 -0.1610 3489TIP3 H267042 8.446 8.062 2.142 -1.1482 0.1222 -0.2670 3490TIP3 OH267043 0.770 2.922 9.958 -0.9936 -0.4525 -0.0176 3490TIP3 H167044 0.860 2.891 9.944 -1.3196 -1.4904 0.0672 3490TIP3 H267045 0.763 3.002 9.907 -0.0093 -0.3545 -0.0063 3491TIP3 OH267046 7.778 0.415 11.519 -0.3677 0.2870 0.3190 3491TIP3 H167047 7.760 0.508 11.502 2.6138 1.0701 0.7420 3491TIP3 H267048 7.765 0.372 11.435 -0.4647 1.3530 -0.2299 3492TIP3 OH267049 0.351 6.142 4.656 0.1338 -0.4109 0.6588 3492TIP3 H167050 0.350 6.159 4.750 0.7095 -0.1709 0.6263 3492TIP3 H267051 0.262 6.162 4.626 0.4920 1.6040 0.7950 3493TIP3 OH267052 8.675 3.325 11.121 -0.7143 -0.3224 -0.1212 3493TIP3 H167053 8.654 3.390 11.053 0.9029 -1.0427 -1.3872 3493TIP3 H267054 8.612 3.342 11.190 -0.5631 2.4299 -0.5099 3494TIP3 OH267055 0.963 9.076 11.510 -0.3023 -0.1326 -0.9436 3494TIP3 H167056 1.009 8.996 11.487 -0.1647 -0.7371 1.2664 3494TIP3 H267057 0.895 9.085 11.443 1.7042 -0.2764 -3.1209 3495TIP3 OH267058 9.731 9.208 11.981 0.5259 -0.6165 0.4745 3495TIP3 H167059 9.814 9.250 11.957 1.0971 -2.5899 -1.3424 3495TIP3 H267060 9.667 9.247 11.921 1.1573 -2.5590 -1.5909 3496TIP3 OH267061 2.617 9.289 4.405 0.5098 -0.2684 0.1738 3496TIP3 H167062 2.658 9.372 4.378 0.3931 0.3587 1.8423 3496TIP3 H267063 2.674 9.255 4.474 1.5333 -2.5144 -1.6310 3497TIP3 OH267064 2.849 3.166 4.420 0.0946 0.5493 -0.1732 3497TIP3 H167065 2.788 3.162 4.346 0.8411 1.0021 -0.8316 3497TIP3 H267066 2.935 3.175 4.380 0.7209 -1.0710 0.7226 3498TIP3 OH267067 0.845 3.283 9.565 0.1018 -0.8245 0.1562 3498TIP3 H167068 0.933 3.253 9.585 0.3676 0.2267 0.6204 3498TIP3 H267069 0.855 3.337 9.486 -0.3264 -1.6589 -0.4951 3499TIP3 OH267070 8.113 8.580 12.710 0.2056 0.3407 0.0670 3499TIP3 H167071 8.096 8.533 12.628 0.0401 0.7339 -0.1235 3499TIP3 H267072 8.158 8.515 12.765 -0.5996 -0.2591 0.0439 3500TIP3 OH267073 9.770 0.749 0.826 0.3603 0.3076 -0.1028 3500TIP3 H167074 9.763 0.802 0.905 1.9321 -0.1205 0.3622 3500TIP3 H267075 9.714 0.673 0.843 -0.1131 0.7057 0.1593 3501TIP3 OH267076 4.389 0.431 11.571 -0.3939 -0.7814 -0.0288 3501TIP3 H167077 4.362 0.518 11.542 3.3565 0.8574 0.8459 3501TIP3 H267078 4.335 0.413 11.648 -1.4607 0.5962 -0.4304 3502TIP3 OH267079 10.348 5.395 10.097 0.7244 0.6754 0.1788 3502TIP3 H167080 10.260 5.360 10.107 0.4897 1.6615 2.0045 3502TIP3 H267081 10.335 5.484 10.063 1.0949 0.3679 -0.7906 3503TIP3 OH267082 7.709 7.504 2.043 -0.8284 0.0922 0.4760 3503TIP3 H167083 7.629 7.552 2.065 -0.9779 0.4865 -0.8780 3503TIP3 H267084 7.780 7.557 2.079 -1.0420 0.9720 -0.3650 3504TIP3 OH267085 8.385 1.073 4.767 0.3594 -0.1980 0.3189 3504TIP3 H167086 8.334 1.014 4.712 -0.0873 1.2475 -0.8698 3504TIP3 H267087 8.321 1.120 4.819 0.6850 -0.4833 0.9860 3505TIP3 OH267088 10.352 0.759 11.652 -0.2402 0.4159 0.7027 3505TIP3 H167089 10.402 0.727 11.727 1.1575 0.7528 -0.0670 3505TIP3 H267090 10.381 0.850 11.640 0.4753 -0.0127 -1.0030 3506TIP3 OH267091 6.614 11.255 9.203 0.5028 -0.1177 -0.1866 3506TIP3 H167092 6.654 11.342 9.201 2.5944 -0.8229 2.6636 3506TIP3 H267093 6.536 11.266 9.258 1.9815 -0.2981 2.1184 3507TIP3 OH267094 2.312 5.972 10.789 0.1075 0.1556 0.9395 3507TIP3 H167095 2.393 5.930 10.818 0.1328 -1.1597 -0.8609 3507TIP3 H267096 2.250 5.900 10.779 -1.0623 1.0515 1.4814 3508TIP3 OH267097 6.921 2.783 12.197 0.1290 0.2480 0.4891 3508TIP3 H167098 6.892 2.834 12.273 0.1952 -0.5415 1.0495 3508TIP3 H267099 6.861 2.810 12.127 0.1937 1.1307 0.7644 3509TIP3 OH267100 3.224 3.877 4.439 0.3453 0.2411 -0.7734 3509TIP3 H167101 3.246 3.869 4.347 -0.0944 -0.9118 -0.7852 3509TIP3 H267102 3.139 3.834 4.448 0.0293 0.9947 0.0382 3510TIP3 OH267103 3.653 6.884 3.468 0.2529 -0.2231 -0.4742 3510TIP3 H167104 3.658 6.967 3.515 -1.3868 0.0904 -0.8185 3510TIP3 H267105 3.609 6.905 3.386 2.0435 -0.9846 -1.6940 3511TIP3 OH267106 1.851 6.919 0.577 -0.3068 -0.6811 -0.6789 3511TIP3 H167107 1.772 6.967 0.551 -0.9601 -0.8210 0.9314 3511TIP3 H267108 1.822 6.828 0.587 -0.6070 -0.3587 2.2877 3512TIP3 OH267109 8.039 4.227 0.800 -0.5518 0.0633 -0.0139 3512TIP3 H167110 8.100 4.280 0.851 0.3891 -0.1593 -0.8627 3512TIP3 H267111 7.988 4.179 0.866 -2.0750 2.6196 0.8161 3513TIP3 OH267112 1.760 2.732 9.542 -0.2601 -0.8325 0.1593 3513TIP3 H167113 1.850 2.702 9.534 0.3863 0.4934 1.9656 3513TIP3 H267114 1.722 2.717 9.455 2.2062 0.2590 -1.1980 3514TIP3 OH267115 10.376 8.686 10.355 0.1558 -0.0154 0.3112 3514TIP3 H167116 10.349 8.745 10.425 -1.1563 -1.8229 1.3834 3514TIP3 H267117 10.316 8.705 10.283 -1.2032 -0.9921 1.1548 3515TIP3 OH267118 3.416 8.210 1.805 -0.0180 -0.6714 -0.3850 3515TIP3 H167119 3.427 8.246 1.717 0.2032 -1.0965 -0.5315 3515TIP3 H267120 3.504 8.187 1.834 -0.2816 -2.3464 -0.8265 3516TIP3 OH267121 1.043 2.967 9.379 -0.4894 0.5725 -0.1042 3516TIP3 H167122 1.104 3.014 9.435 -1.0643 0.5012 0.5904 3516TIP3 H267123 1.043 3.016 9.297 0.9235 0.2600 -0.3263 3517TIP3 OH267124 10.366 7.735 8.501 -0.0194 0.2630 0.4415 3517TIP3 H167125 10.356 7.774 8.415 0.9245 0.6539 0.4991 3517TIP3 H267126 10.415 7.800 8.552 0.8212 -0.6220 0.7952 3518TIP3 OH267127 8.031 8.450 10.720 -0.4648 -0.2886 -0.1744 3518TIP3 H167128 8.123 8.467 10.697 0.5798 -1.4086 2.6809 3518TIP3 H267129 8.007 8.523 10.778 -1.5790 0.2559 -1.2854 3519TIP3 OH267130 0.716 2.330 12.271 -0.2210 0.1211 0.3457 3519TIP3 H167131 0.789 2.287 12.228 -0.3943 -0.0101 0.1831 3519TIP3 H267132 0.754 2.410 12.307 -0.2020 0.5366 -0.5668 3520TIP3 OH267133 9.002 4.643 3.778 0.4290 0.4942 -0.8871 3520TIP3 H167134 9.042 4.665 3.694 -0.6621 0.9031 -1.3220 3520TIP3 H267135 8.929 4.705 3.786 -0.0886 -0.2055 -0.1120 3521TIP3 OH267136 6.679 5.989 0.219 -0.0093 -0.9809 -0.3216 3521TIP3 H167137 6.660 6.083 0.226 0.4280 -0.9410 0.4126 3521TIP3 H267138 6.686 5.974 0.125 -1.2756 -0.5287 -0.5162 3522TIP3 OH267139 3.083 5.347 2.533 0.0224 -1.2220 -0.5315 3522TIP3 H167140 3.007 5.314 2.485 -0.2401 1.2390 -1.9948 3522TIP3 H267141 3.046 5.392 2.609 -0.2994 1.7419 -2.2913 3523TIP3 OH267142 1.599 11.388 4.681 0.3257 0.0520 -0.6390 3523TIP3 H167143 1.660 11.318 4.657 -0.4675 0.0603 -2.8891 3523TIP3 H267144 1.605 11.451 4.610 -3.1623 -0.5313 -1.6194 3524TIP3 OH267145 2.269 8.164 10.282 -0.1900 -0.0733 -0.2881 3524TIP3 H167146 2.201 8.099 10.302 2.0399 -2.7250 -0.6319 3524TIP3 H267147 2.326 8.164 10.359 1.4945 -0.8636 -1.4644 3525TIP3 OH267148 8.639 3.249 3.863 0.6245 -0.1103 0.3356 3525TIP3 H167149 8.583 3.325 3.861 0.6681 -0.0600 0.9466 3525TIP3 H267150 8.599 3.187 3.801 0.2379 0.1551 0.3223 3526TIP3 OH267151 6.526 3.289 9.937 -0.2682 0.1018 -0.4067 3526TIP3 H167152 6.453 3.343 9.968 0.6493 3.0585 -2.8541 3526TIP3 H267153 6.489 3.201 9.930 -3.6816 1.4372 -1.5647 3527TIP3 OH267154 1.680 2.695 4.252 0.2723 0.1337 0.0200 3527TIP3 H167155 1.591 2.725 4.235 0.9559 2.0157 -0.5088 3527TIP3 H267156 1.716 2.677 4.165 0.4980 -0.3718 0.2139 3528TIP3 OH267157 8.479 8.735 11.058 -0.1008 0.0200 0.0657 3528TIP3 H167158 8.438 8.802 11.003 -1.3464 -0.3361 0.5359 3528TIP3 H267159 8.440 8.747 11.144 1.3717 0.1589 0.7379 3529TIP3 OH267160 11.764 6.270 11.517 0.0863 0.5650 -0.4357 3529TIP3 H167161 11.696 6.249 11.453 -0.2526 -0.8018 0.3365 3529TIP3 H267162 11.762 6.365 11.523 -0.5510 0.6584 -1.7224 3530TIP3 OH267163 11.776 11.573 12.888 0.0570 -0.2903 0.0085 3530TIP3 H167164 11.832 11.611 12.820 -2.3848 0.4960 -1.6884 3530TIP3 H267165 11.818 11.489 12.909 1.5144 -0.0252 -1.5952 3531TIP3 OH267166 8.474 6.419 0.277 0.6485 -0.2594 -0.0068 3531TIP3 H167167 8.490 6.459 0.362 1.1142 -0.8057 0.1660 3531TIP3 H267168 8.462 6.326 0.296 0.4974 -0.3457 -0.5089 3532TIP3 OH267169 3.747 0.184 9.400 0.5554 0.2981 0.3036 3532TIP3 H167170 3.683 0.251 9.375 0.0398 -0.5832 -0.8303 3532TIP3 H267171 3.826 0.206 9.349 0.6298 0.4468 0.4800 3533TIP3 OH267172 2.168 4.319 12.527 -0.0248 -0.3666 0.1694 3533TIP3 H167173 2.126 4.400 12.555 0.2187 -0.0619 -0.3330 3533TIP3 H267174 2.107 4.250 12.553 -0.5817 0.0314 -0.0701 3534TIP3 OH267175 5.722 1.252 12.566 -0.3255 -0.0988 -0.1932 3534TIP3 H167176 5.685 1.168 12.540 1.5102 -0.9977 -0.0536 3534TIP3 H267177 5.763 1.286 12.486 -1.5596 0.9718 -0.4015 3535TIP3 OH267178 0.243 6.392 11.556 0.2515 0.2257 -0.0446 3535TIP3 H167179 0.170 6.343 11.518 -0.0888 0.2780 0.5295 3535TIP3 H267180 0.302 6.324 11.589 -0.5259 0.1685 1.3320 3536TIP3 OH267181 4.307 0.889 3.156 -0.0776 0.3518 0.0666 3536TIP3 H167182 4.273 0.804 3.187 0.4301 0.1644 0.1099 3536TIP3 H267183 4.369 0.916 3.223 -0.3431 0.8353 0.1263 3537TIP3 OH267184 10.759 1.758 11.736 1.2024 -0.1307 0.6635 3537TIP3 H167185 10.692 1.718 11.791 0.9186 -0.4917 0.0687 3537TIP3 H267186 10.840 1.711 11.759 0.7836 -1.4157 -0.3743 3538TIP3 OH267187 4.912 5.811 9.461 0.0397 -0.0819 -0.6455 3538TIP3 H167188 4.956 5.814 9.545 -0.2066 -0.9014 -0.4676 3538TIP3 H267189 4.915 5.718 9.436 1.4899 0.3566 -2.2950 3539TIP3 OH267190 4.273 7.568 1.038 -0.1247 0.8306 0.3432 3539TIP3 H167191 4.325 7.642 1.007 -1.9816 1.4886 -1.4015 3539TIP3 H267192 4.314 7.492 0.996 -1.0066 1.4376 -1.7339 3540TIP3 OH267193 1.665 5.006 0.835 -0.2101 0.5017 0.5092 3540TIP3 H167194 1.589 5.063 0.846 0.8114 1.4979 3.2348 3540TIP3 H267195 1.727 5.059 0.785 -1.6751 -0.8556 -3.1183 3541TIP3 OH267196 4.565 2.660 4.054 -0.2077 0.0191 0.1328 3541TIP3 H167197 4.657 2.640 4.072 -0.0427 0.8367 0.2419 3541TIP3 H267198 4.516 2.589 4.095 0.3728 -0.3456 0.1969 3542TIP3 OH267199 11.382 9.813 9.184 -0.4008 0.1676 -0.2209 3542TIP3 H167200 11.366 9.908 9.178 -1.3667 0.1218 1.1447 3542TIP3 H267201 11.326 9.784 9.255 0.7035 -1.2653 0.1113 3543TIP3 OH267202 10.122 8.620 0.678 -0.1661 0.7258 -0.7122 3543TIP3 H167203 10.157 8.626 0.766 1.7629 -0.8097 -1.2948 3543TIP3 H267204 10.197 8.639 0.621 -0.5671 -1.2253 -2.0097 3544TIP3 OH267205 0.164 11.737 9.818 -0.1544 -0.5417 -0.1059 3544TIP3 H167206 0.073 11.766 9.827 0.0446 -0.2892 1.3433 3544TIP3 H267207 0.179 11.682 9.895 1.4703 0.9633 0.7105 3545TIP3 OH267208 9.130 1.009 8.987 -0.0953 0.0466 0.0071 3545TIP3 H167209 9.225 1.018 8.991 -0.0581 -0.6060 0.8313 3545TIP3 H267210 9.097 1.098 8.976 0.5934 0.3065 0.0251 3546TIP3 OH267211 11.191 6.744 3.380 -0.0953 0.0425 0.3162 3546TIP3 H167212 11.164 6.825 3.338 0.6351 -0.0887 -0.4306 3546TIP3 H267213 11.118 6.684 3.366 -0.5633 0.5188 0.7202 3547TIP3 OH267214 6.362 3.861 0.733 -0.2537 -0.4694 0.6496 3547TIP3 H167215 6.445 3.836 0.774 0.0123 -1.6919 -0.5574 3547TIP3 H267216 6.384 3.936 0.678 -0.1083 -0.3242 0.9053 3548TIP3 OH267217 5.061 8.848 12.365 0.0766 0.3803 0.4881 3548TIP3 H167218 5.122 8.921 12.353 0.3795 0.0123 -0.2262 3548TIP3 H267219 5.114 8.777 12.400 0.3673 -0.3892 -1.4243 3549TIP3 OH267220 5.258 6.576 0.396 -0.2420 -0.8367 -0.0953 3549TIP3 H167221 5.227 6.590 0.306 -0.0195 0.8779 0.0595 3549TIP3 H267222 5.353 6.578 0.389 -0.2007 -1.9090 0.0258 3550TIP3 OH267223 6.616 1.441 0.818 -0.4186 0.3926 0.0690 3550TIP3 H167224 6.530 1.444 0.861 -0.0951 -0.0172 0.7528 3550TIP3 H267225 6.646 1.532 0.819 -1.0730 0.6326 -0.6615 3551TIP3 OH267226 11.357 3.998 12.332 -0.0231 0.0321 0.1669 3551TIP3 H167227 11.421 4.017 12.401 -1.7749 -1.2250 2.2703 3551TIP3 H267228 11.318 4.082 12.309 1.3234 0.6030 -0.1049 3552TIP3 OH267229 8.934 10.105 12.574 -0.0726 0.7809 0.0280 3552TIP3 H167230 8.970 10.061 12.497 -0.7448 -0.3593 0.3451 3552TIP3 H267231 9.011 10.134 12.623 0.4786 -1.4891 0.6195 3553TIP3 OH267232 6.072 0.851 4.232 -0.7844 0.5767 -0.0226 3553TIP3 H167233 6.039 0.780 4.177 2.1530 -0.7235 -0.2501 3553TIP3 H267234 6.010 0.854 4.305 -2.0130 -0.9790 -0.9262 3554TIP3 OH267235 4.388 9.244 3.353 -0.0561 0.2013 0.0376 3554TIP3 H167236 4.345 9.261 3.269 0.8625 5.4151 0.2670 3554TIP3 H267237 4.333 9.290 3.417 2.6539 2.1888 1.1322 3555TIP3 OH267238 6.820 10.716 11.324 -0.5280 0.4748 0.0141 3555TIP3 H167239 6.736 10.688 11.288 -0.1258 0.1218 -0.6730 3555TIP3 H267240 6.807 10.716 11.419 -1.1577 -0.0497 -0.0695 3556TIP3 OH267241 0.544 8.274 0.619 0.2266 -0.1821 0.2017 3556TIP3 H167242 0.456 8.254 0.588 -0.4446 2.2397 0.3304 3556TIP3 H267243 0.602 8.244 0.548 -0.6387 -1.9941 0.2113 3557TIP3 OH267244 8.805 9.067 12.453 0.1168 0.7102 0.4737 3557TIP3 H167245 8.870 9.050 12.385 0.1964 2.1159 0.1830 3557TIP3 H267246 8.842 9.026 12.532 1.0106 0.8738 0.1508 3558TIP3 OH267247 5.349 5.058 1.813 0.0582 -0.2800 0.2657 3558TIP3 H167248 5.300 5.078 1.893 0.1171 0.5816 0.0955 3558TIP3 H267249 5.321 5.124 1.750 2.3441 1.0794 0.5390 3559TIP3 OH267250 11.251 4.324 10.233 -0.1558 0.0007 -0.0048 3559TIP3 H167251 11.209 4.291 10.154 0.1566 0.2659 -0.2891 3559TIP3 H267252 11.299 4.249 10.268 -1.5025 -0.5266 0.7760 3560TIP3 OH267253 7.516 3.393 0.036 -0.2964 0.3194 0.4611 3560TIP3 H167254 7.440 3.415 -0.017 -0.4890 0.2552 0.7126 3560TIP3 H267255 7.534 3.471 0.088 -1.6057 -0.4278 2.1183 3561TIP3 OH267256 10.675 4.483 2.734 -0.0628 -0.3182 0.9516 3561TIP3 H167257 10.714 4.517 2.814 -0.5835 1.1323 0.6207 3561TIP3 H267258 10.614 4.552 2.706 1.2382 -0.0619 -1.5382 3562TIP3 OH267259 11.896 9.081 2.043 -0.9733 -0.5469 -0.4233 3562TIP3 H167260 11.916 9.090 1.950 2.3764 0.1670 0.2421 3562TIP3 H267261 11.887 8.986 2.055 1.8401 -1.0103 -1.0361 3563TIP3 OH267262 10.531 7.083 3.363 -0.0668 -0.3926 -0.0916 3563TIP3 H167263 10.460 7.126 3.315 0.3473 -1.0388 -1.3335 3563TIP3 H267264 10.548 7.141 3.437 -0.9600 0.4765 -0.5385 3564TIP3 OH267265 8.129 5.937 12.578 -0.2455 0.6303 0.1209 3564TIP3 H167266 8.066 5.909 12.511 -1.5305 0.2228 1.4357 3564TIP3 H267267 8.106 5.886 12.656 -0.9884 3.3669 1.8528 3565TIP3 OH267268 8.304 6.110 1.054 -0.5749 -0.1161 0.0421 3565TIP3 H167269 8.271 6.194 1.024 -2.2515 -1.1730 -1.2330 3565TIP3 H267270 8.230 6.069 1.100 -0.5097 -1.7319 -1.1779 3566TIP3 OH267271 0.875 9.167 0.326 0.4672 0.0464 -0.7152 3566TIP3 H167272 0.864 9.079 0.363 2.1684 0.2597 0.4106 3566TIP3 H267273 0.969 9.185 0.334 0.0366 2.3170 -0.0310 3567TIP3 OH267274 10.992 1.646 0.268 0.5160 -0.2324 -0.1617 3567TIP3 H167275 11.059 1.595 0.315 1.2050 1.2503 0.5277 3567TIP3 H267276 11.040 1.694 0.201 0.0620 0.3829 -0.0578 3568TIP3 OH267277 5.490 4.599 10.553 0.4531 -0.0098 0.4263 3568TIP3 H167278 5.549 4.625 10.482 1.2316 -0.6180 0.8338 3568TIP3 H267279 5.438 4.677 10.571 -0.5694 -0.1639 -1.5879 3569TIP3 OH267280 7.515 10.211 1.879 0.0227 -0.2476 -0.2120 3569TIP3 H167281 7.438 10.218 1.935 0.4767 0.4797 0.3403 3569TIP3 H267282 7.589 10.221 1.939 0.5905 -1.9347 -0.5715 3570TIP3 OH267283 4.150 7.548 9.386 0.3219 -0.1919 -0.0334 3570TIP3 H167284 4.089 7.478 9.410 1.0917 -1.7381 -2.2997 3570TIP3 H267285 4.100 7.629 9.400 -1.2811 -1.2679 0.7772 3571TIP3 OH267286 7.369 3.205 11.864 -0.0763 0.2081 -0.6629 3571TIP3 H167287 7.290 3.205 11.810 -0.2532 0.9107 -0.4013 3571TIP3 H267288 7.403 3.294 11.857 0.2372 0.1359 -0.1022 3572TIP3 OH267289 8.116 0.431 3.055 0.6540 0.3879 -0.1015 3572TIP3 H167290 8.072 0.469 2.979 0.0723 0.0573 0.0649 3572TIP3 H267291 8.045 0.410 3.116 1.0127 -0.4706 0.0323 3573TIP3 OH267292 11.639 1.351 8.373 -0.6895 0.5022 0.4399 3573TIP3 H167293 11.698 1.404 8.426 -0.8188 0.3299 0.7615 3573TIP3 H267294 11.660 1.374 8.283 -1.1922 1.5786 0.5883 3574TIP3 OH267295 6.272 9.238 9.344 0.1063 -0.1885 -0.3909 3574TIP3 H167296 6.208 9.190 9.291 0.7524 -0.2660 -1.1118 3574TIP3 H267297 6.235 9.237 9.432 0.2138 -2.2436 -0.3119 3575TIP3 OH267298 10.335 8.830 11.358 0.6712 -0.1045 -0.1007 3575TIP3 H167299 10.356 8.810 11.267 -0.0872 -0.6916 -0.1640 3575TIP3 H267300 10.369 8.918 11.372 -1.1351 0.9265 -1.6261 3576TIP3 OH267301 9.609 5.344 9.721 -0.0991 0.1467 -0.9299 3576TIP3 H167302 9.688 5.374 9.677 0.2423 0.1116 -0.3505 3576TIP3 H267303 9.640 5.281 9.786 -0.3734 1.7111 0.7682 3577TIP3 OH267304 10.514 9.681 11.345 -0.1507 -0.0080 -0.0469 3577TIP3 H167305 10.525 9.775 11.353 -0.6335 0.0805 -0.3695 3577TIP3 H267306 10.434 9.662 11.394 0.8067 -0.4874 1.3872 3578TIP3 OH267307 0.717 4.180 10.227 -0.0761 0.1253 0.8052 3578TIP3 H167308 0.720 4.086 10.206 -0.2297 0.0065 1.2996 3578TIP3 H267309 0.778 4.190 10.300 -0.9236 0.2014 1.5203 3579TIP3 OH267310 2.693 5.400 10.024 -0.5718 -0.2742 -0.0204 3579TIP3 H167311 2.722 5.482 9.985 -1.4355 -0.6636 -1.5627 3579TIP3 H267312 2.667 5.424 10.113 1.0604 0.7204 0.2370 3580TIP3 OH267313 10.113 3.689 2.623 0.1709 -0.0963 0.5396 3580TIP3 H167314 10.119 3.648 2.709 1.8333 -0.2951 0.3747 3580TIP3 H267315 10.020 3.693 2.604 -0.1919 -0.5855 2.0901 3581TIP3 OH267316 10.706 4.523 10.074 0.2546 0.0048 0.0184 3581TIP3 H167317 10.620 4.530 10.116 0.7455 -0.2601 1.1067 3581TIP3 H267318 10.763 4.579 10.126 0.5975 0.7868 -1.1560 3582TIP3 OH267319 6.148 0.596 12.799 0.6637 -0.3300 0.2245 3582TIP3 H167320 6.149 0.675 12.744 1.9713 -1.2607 -1.1541 3582TIP3 H267321 6.158 0.524 12.738 -0.6060 -1.6197 1.4554 3583TIP3 OH267322 6.455 11.453 2.230 -0.1413 0.2082 -1.0467 3583TIP3 H167323 6.524 11.480 2.290 -0.4161 0.2003 -0.7234 3583TIP3 H267324 6.398 11.397 2.282 -0.2532 0.0104 -1.3790 3584TIP3 OH267325 10.280 0.192 2.282 0.0188 -0.0948 -0.2036 3584TIP3 H167326 10.340 0.119 2.292 -1.9205 -1.5578 1.5649 3584TIP3 H267327 10.235 0.174 2.199 -0.4634 -0.9760 0.2291 3585TIP3 OH267328 0.860 0.490 1.607 0.9104 -0.1017 -0.0600 3585TIP3 H167329 0.920 0.548 1.654 0.9705 0.0386 -0.3119 3585TIP3 H267330 0.781 0.542 1.594 0.3733 -0.5876 1.1010 3586TIP3 OH267331 11.709 1.273 2.343 -0.1189 0.4405 -0.5539 3586TIP3 H167332 11.752 1.307 2.422 0.0214 0.8283 -0.7921 3586TIP3 H267333 11.618 1.303 2.351 0.3057 2.0904 -1.4241 3587TIP3 OH267334 5.294 11.766 8.789 -0.4756 -0.4851 0.0908 3587TIP3 H167335 5.313 11.712 8.712 -1.4684 0.0225 -0.5330 3587TIP3 H267336 5.199 11.760 8.799 -0.5531 0.8670 0.2256 3588TIP3 OH267337 5.100 6.321 10.344 0.0382 -0.3685 -0.2697 3588TIP3 H167338 5.135 6.247 10.293 -1.7239 -2.2887 1.1243 3588TIP3 H267339 5.077 6.283 10.428 0.8247 2.2514 1.2318 3589TIP3 OH267340 3.778 7.540 4.975 -0.5189 0.3320 0.2628 3589TIP3 H167341 3.758 7.446 4.979 -2.3449 0.6869 0.5481 3589TIP3 H267342 3.871 7.546 4.997 0.1504 -1.5619 -1.7070 3590TIP3 OH267343 3.611 9.328 12.404 0.5637 0.8044 -0.3693 3590TIP3 H167344 3.523 9.328 12.443 -0.2270 -0.5472 -2.0044 3590TIP3 H267345 3.640 9.237 12.410 2.4070 1.4237 1.1915 3591TIP3 OH267346 8.604 2.540 3.190 0.3510 0.2746 0.5106 3591TIP3 H167347 8.644 2.460 3.155 -0.3856 -0.1765 0.6736 3591TIP3 H267348 8.589 2.521 3.282 0.1323 0.5809 0.5393 3592TIP3 OH267349 8.664 0.136 3.251 0.2636 0.7208 -0.0614 3592TIP3 H167350 8.653 0.208 3.312 -0.0686 0.9629 -0.3990 3592TIP3 H267351 8.737 0.084 3.286 0.0802 0.8633 0.5228 3593TIP3 OH267352 5.389 5.783 9.895 0.1974 -0.0107 -0.3458 3593TIP3 H167353 5.475 5.741 9.895 0.3794 0.2651 -2.1211 3593TIP3 H267354 5.332 5.720 9.849 0.0567 0.8652 -1.4035 3594TIP3 OH267355 11.217 6.758 12.359 -0.4505 0.6208 -0.0255 3594TIP3 H167356 11.266 6.787 12.282 2.2653 -0.2399 1.2255 3594TIP3 H267357 11.185 6.671 12.336 0.3423 0.3716 -0.2367 3595TIP3 OH267358 10.973 7.019 8.749 0.2698 -0.2071 -0.0674 3595TIP3 H167359 10.947 6.986 8.662 2.6682 -0.4324 -0.7614 3595TIP3 H267360 10.914 6.973 8.810 -0.7095 -0.9125 -1.4745 3596TIP3 OH267361 0.284 4.643 0.878 -0.4897 0.0296 -0.1176 3596TIP3 H167362 0.310 4.555 0.849 -0.7769 0.3344 -1.3908 3596TIP3 H267363 0.212 4.667 0.819 -1.0992 0.7175 0.8838 3597TIP3 OH267364 5.491 9.022 10.749 -0.2273 -0.1899 -0.0265 3597TIP3 H167365 5.426 8.986 10.809 0.4218 0.8765 1.4002 3597TIP3 H267366 5.468 9.115 10.742 2.6809 0.9883 2.9142 3598TIP3 OH267367 2.460 4.072 12.150 -0.4188 0.2182 0.4528 3598TIP3 H167368 2.389 4.066 12.085 -1.2706 -1.8452 1.4739 3598TIP3 H267369 2.416 4.104 12.229 -0.1767 -0.8409 1.0260 3599TIP3 OH267370 5.603 7.102 1.761 -0.1318 -0.9189 0.1627 3599TIP3 H167371 5.672 7.149 1.715 -0.8018 1.3173 1.2832 3599TIP3 H267372 5.627 7.108 1.854 -0.1239 -3.0926 0.3626 3600TIP3 OH267373 6.042 2.300 3.208 0.1172 -0.5225 -0.1470 3600TIP3 H167374 5.956 2.335 3.230 0.8786 1.2225 0.1859 3600TIP3 H267375 6.103 2.371 3.226 1.8664 -2.2709 1.3819 3601TIP3 OH267376 8.831 0.976 3.670 0.5391 -0.3810 0.4866 3601TIP3 H167377 8.775 0.982 3.592 1.5873 0.5701 -0.2201 3601TIP3 H267378 8.787 1.032 3.735 -0.8297 -1.8879 0.9470 3602TIP3 OH267379 5.565 2.923 1.463 0.0791 -0.3518 0.4537 3602TIP3 H167380 5.656 2.949 1.450 -0.0799 1.1093 1.9364 3602TIP3 H267381 5.522 3.002 1.494 -1.5867 -1.1738 0.3236 3603TIP3 OH267382 2.816 11.512 9.460 0.2230 -0.1642 -0.2812 3603TIP3 H167383 2.850 11.422 9.470 2.7093 0.6570 -0.6244 3603TIP3 H267384 2.838 11.555 9.542 0.3028 0.5026 -0.6462 3604TIP3 OH267385 9.937 4.037 9.724 -0.1880 -0.7755 0.5869 3604TIP3 H167386 9.858 4.081 9.694 -0.2763 -0.9722 0.5306 3604TIP3 H267387 9.913 4.001 9.809 -0.2271 -1.0145 0.4774 3605TIP3 OH267388 4.337 3.992 0.219 -0.1960 0.6301 -0.3269 3605TIP3 H167389 4.420 4.035 0.197 -0.6371 1.1062 -1.1231 3605TIP3 H267390 4.289 4.058 0.270 0.2417 0.0447 0.8947 3606TIP3 OH267391 7.297 1.030 4.379 -0.0972 0.3718 -0.1988 3606TIP3 H167392 7.376 0.984 4.408 -0.1126 -1.1658 -2.3611 3606TIP3 H267393 7.230 1.004 4.442 0.5453 -0.3887 0.1917 3607TIP3 OH267394 9.793 7.936 1.761 -0.0622 0.6497 0.1485 3607TIP3 H167395 9.833 8.002 1.817 -1.1180 1.3805 0.0712 3607TIP3 H267396 9.737 7.885 1.819 -0.6638 1.0046 -0.1023 3608TIP3 OH267397 8.561 4.541 3.670 -0.3457 0.0009 -0.2026 3608TIP3 H167398 8.549 4.587 3.754 0.0094 1.0835 -0.7247 3608TIP3 H267399 8.472 4.524 3.639 -0.6159 -3.5488 1.9887 3609TIP3 OH267400 10.066 11.050 0.962 0.1532 -0.1846 -0.2788 3609TIP3 H167401 10.019 11.131 0.982 -0.8476 -0.1466 -2.4039 3609TIP3 H267402 10.007 10.981 0.992 0.2611 -0.1250 0.0677 3610TIP3 OH267403 0.071 10.838 12.815 0.2879 -0.0859 -0.6470 3610TIP3 H167404 0.111 10.903 12.872 -0.8858 0.0994 -0.0010 3610TIP3 H267405 0.111 10.755 12.842 0.8869 0.1952 -0.6409 3611TIP3 OH267406 3.129 4.310 1.799 0.4788 0.5152 -0.1740 3611TIP3 H167407 3.185 4.387 1.794 1.5299 -0.2303 -0.1367 3611TIP3 H267408 3.043 4.344 1.821 1.0968 1.6104 0.5983 3612TIP3 OH267409 6.464 11.294 10.840 -0.2228 0.2966 -0.5543 3612TIP3 H167410 6.399 11.296 10.911 0.2204 -0.7643 -0.0951 3612TIP3 H267411 6.548 11.308 10.884 -0.0203 0.4542 -0.9859 3613TIP3 OH267412 3.994 1.221 3.308 0.0167 -0.2028 0.0871 3613TIP3 H167413 4.078 1.263 3.290 0.5262 -1.0328 0.4903 3613TIP3 H267414 3.981 1.232 3.402 -0.4769 0.1764 -0.0198 3614TIP3 OH267415 11.801 4.384 4.142 -0.1754 0.3850 0.1710 3614TIP3 H167416 11.825 4.386 4.235 -0.4506 -1.3664 0.3092 3614TIP3 H267417 11.877 4.347 4.097 -0.1210 1.0370 -0.2965 3615TIP3 OH267418 7.638 11.000 0.725 0.0843 -0.1015 0.5969 3615TIP3 H167419 7.657 11.093 0.735 0.0044 0.0742 -0.7787 3615TIP3 H267420 7.610 10.972 0.813 0.2271 1.1321 1.0513 3616TIP3 OH267421 5.425 6.511 9.566 -0.2792 -0.4275 -0.2190 3616TIP3 H167422 5.357 6.577 9.579 -0.8290 -0.9748 -0.2720 3616TIP3 H267423 5.450 6.521 9.475 -1.4663 -1.3111 -0.6664 3617TIP3 OH267424 3.168 3.141 3.137 0.2341 0.1884 0.4200 3617TIP3 H167425 3.233 3.180 3.079 1.3893 -0.4037 1.2687 3617TIP3 H267426 3.126 3.216 3.179 0.3648 0.5838 -0.1463 3618TIP3 OH267427 10.706 10.002 1.083 0.1636 -0.4685 0.0098 3618TIP3 H167428 10.687 9.908 1.090 1.3223 -0.6663 0.7233 3618TIP3 H267429 10.782 10.008 1.026 0.0382 0.0477 -0.1123 3619TIP3 OH267430 1.915 1.282 2.514 -0.0111 0.2818 0.3040 3619TIP3 H167431 1.921 1.337 2.436 1.1496 -0.4754 -0.1725 3619TIP3 H267432 1.822 1.262 2.522 -0.3861 1.8657 0.1870 3620TIP3 OH267433 5.279 11.234 12.831 -0.5164 1.3848 0.0294 3620TIP3 H167434 5.332 11.307 12.800 0.4446 1.3179 1.4069 3620TIP3 H267435 5.209 11.275 12.881 0.1767 1.3844 1.0309 3621TIP3 OH267436 9.393 3.991 10.700 0.5385 0.4841 0.1332 3621TIP3 H167437 9.339 4.023 10.772 1.8995 -0.3603 1.5987 3621TIP3 H267438 9.445 4.067 10.674 1.3467 0.3557 1.3085 3622TIP3 OH267439 2.840 0.736 11.062 0.3279 -0.3483 -0.3050 3622TIP3 H167440 2.790 0.818 11.068 0.0762 -0.5209 -0.0350 3622TIP3 H267441 2.904 0.742 11.133 -0.2665 -0.7698 0.2864 3623TIP3 OH267442 6.349 9.222 2.572 -0.1282 0.1492 0.2082 3623TIP3 H167443 6.402 9.215 2.652 1.2911 0.0679 -0.7167 3623TIP3 H267444 6.411 9.245 2.503 -1.3244 0.1765 -0.8994 3624TIP3 OH267445 8.946 7.506 3.154 0.0965 -0.5998 -0.1447 3624TIP3 H167446 8.875 7.549 3.203 1.3821 0.1061 1.1595 3624TIP3 H267447 8.979 7.575 3.097 -0.6903 -1.1280 -1.2817 3625TIP3 OH267448 5.194 7.677 9.100 -0.6974 0.0294 -0.2523 3625TIP3 H167449 5.203 7.613 9.030 -1.5822 -1.4332 0.9296 3625TIP3 H267450 5.284 7.705 9.118 -0.2440 -1.2868 -0.4054 3626TIP3 OH267451 5.451 8.121 10.454 0.6640 -0.1373 -0.4173 3626TIP3 H167452 5.403 8.062 10.396 1.3064 -1.3522 0.2440 3626TIP3 H267453 5.531 8.142 10.407 1.1078 -0.9899 -0.0826 3627TIP3 OH267454 2.698 8.857 1.055 0.1742 0.7292 0.0123 3627TIP3 H167455 2.707 8.946 1.088 0.2620 0.8239 -0.2562 3627TIP3 H267456 2.623 8.862 0.995 0.2064 0.6330 -0.0351 3628TIP3 OH267457 3.197 2.225 4.149 -0.4022 0.9979 -0.2028 3628TIP3 H167458 3.187 2.130 4.146 -1.2621 1.1135 -2.3802 3628TIP3 H267459 3.289 2.240 4.126 0.0730 0.6873 1.3628 3629TIP3 OH267460 2.221 9.160 1.393 0.1021 0.1508 -0.6366 3629TIP3 H167461 2.156 9.154 1.324 -0.7817 1.3530 0.0552 3629TIP3 H267462 2.302 9.187 1.349 -0.3485 0.5191 -1.2434 3630TIP3 OH267463 5.801 5.635 2.606 -0.0152 -0.7708 0.1123 3630TIP3 H167464 5.719 5.686 2.605 0.5116 0.2736 2.3480 3630TIP3 H267465 5.868 5.698 2.581 0.5605 -0.4506 2.2530 3631TIP3 OH267466 7.454 9.996 12.374 -0.5891 0.9699 0.3873 3631TIP3 H167467 7.382 10.012 12.314 0.3190 1.8615 -0.4917 3631TIP3 H267468 7.465 9.900 12.373 -0.5199 0.9756 -0.9499 3632TIP3 OH267469 3.527 6.880 2.528 -0.4589 -0.3676 0.3527 3632TIP3 H167470 3.549 6.904 2.617 -0.9402 -0.3261 0.4622 3632TIP3 H267471 3.582 6.936 2.473 0.2233 -0.7659 0.6243 3633TIP3 OH267472 6.593 8.423 3.800 0.0027 0.1766 0.4228 3633TIP3 H167473 6.550 8.450 3.881 -2.3657 -0.0302 -0.6816 3633TIP3 H267474 6.545 8.345 3.771 2.2081 -1.0876 -0.0874 3634TIP3 OH267475 11.107 7.160 0.583 0.3750 0.0831 0.2998 3634TIP3 H167476 11.039 7.164 0.517 -1.0032 1.7635 1.7270 3634TIP3 H267477 11.098 7.241 0.633 1.8784 -0.7253 2.0295 3635TIP3 OH267478 6.092 8.125 8.746 0.3530 0.5615 -0.9537 3635TIP3 H167479 6.137 8.041 8.752 -0.8625 -0.0242 0.8776 3635TIP3 H267480 6.142 8.183 8.804 -1.1564 -0.1107 1.1442 3636TIP3 OH267481 2.381 7.198 0.508 0.0815 0.3705 -0.2401 3636TIP3 H167482 2.449 7.140 0.474 0.4541 0.7405 -0.1365 3636TIP3 H267483 2.346 7.242 0.430 -0.1250 0.0892 -0.3063 3637TIP3 OH267484 7.948 10.578 1.843 0.2896 -0.2049 0.4776 3637TIP3 H167485 8.030 10.609 1.881 0.7248 0.3516 -0.8495 3637TIP3 H267486 7.887 10.574 1.917 0.7651 1.9464 1.0693 3638TIP3 OH267487 11.919 2.413 8.888 -0.0898 -0.6895 -0.1520 3638TIP3 H167488 11.960 2.375 8.810 -1.9452 0.5735 -1.8323 3638TIP3 H267489 11.828 2.428 8.862 -0.2212 1.8620 1.4842 3639TIP3 OH267490 3.409 6.902 0.172 -0.6450 -0.7107 -0.0164 3639TIP3 H167491 3.341 6.912 0.104 0.0572 -1.3982 -0.8475 3639TIP3 H267492 3.417 6.989 0.210 -0.9253 -0.2488 -0.9593 3640TIP3 OH267493 10.764 4.134 11.694 0.1673 0.1463 -0.2207 3640TIP3 H167494 10.744 4.201 11.760 1.0314 -1.2658 1.5815 3640TIP3 H267495 10.859 4.138 11.683 0.2813 -0.9839 0.1925 3641TIP3 OH267496 0.531 0.574 11.198 -0.5928 -0.2408 -0.4786 3641TIP3 H167497 0.453 0.521 11.181 -1.0148 0.5585 -1.0776 3641TIP3 H267498 0.546 0.623 11.117 0.3605 -0.1595 -0.2738 3642TIP3 OH267499 3.629 6.203 4.203 -0.1035 -0.0197 0.4155 3642TIP3 H167500 3.614 6.284 4.252 -0.2747 0.4309 -0.3633 3642TIP3 H267501 3.721 6.208 4.176 0.1951 -0.6073 1.2835 3643TIP3 OH267502 5.875 7.818 3.649 -0.0349 -0.1894 -0.0922 3643TIP3 H167503 5.839 7.730 3.651 1.8912 -1.0216 2.4779 3643TIP3 H267504 5.849 7.857 3.732 -1.1424 1.9020 -1.3033 3644TIP3 OH267505 2.205 0.865 3.420 0.4556 0.1411 -0.2336 3644TIP3 H167506 2.235 0.821 3.500 -2.2743 0.7694 1.2542 3644TIP3 H267507 2.196 0.956 3.446 -1.1914 0.2245 -1.0318 3645TIP3 OH267508 3.438 5.587 12.333 -0.1255 0.2540 0.0942 3645TIP3 H167509 3.479 5.674 12.332 1.7970 -0.5929 -0.8563 3645TIP3 H267510 3.512 5.526 12.337 -1.4062 -1.3548 0.1667 3646TIP3 OH267511 3.685 9.871 2.164 -0.2616 0.5335 0.2126 3646TIP3 H167512 3.762 9.814 2.167 -0.7349 -0.1119 0.1746 3646TIP3 H267513 3.645 9.863 2.250 -0.5613 0.4797 0.0713 3647TIP3 OH267514 1.777 3.756 2.226 -0.4779 0.4417 -0.9205 3647TIP3 H167515 1.775 3.743 2.131 -0.0654 -0.0826 -0.8634 3647TIP3 H267516 1.689 3.783 2.249 -0.7550 -0.0536 -1.3751 3648TIP3 OH267517 8.672 9.085 10.627 -0.2541 -0.8213 -0.3248 3648TIP3 H167518 8.678 9.109 10.720 1.2997 -1.4451 -0.2295 3648TIP3 H267519 8.756 9.042 10.608 -0.2992 -0.2036 -2.1583 3649TIP3 OH267520 7.002 11.841 3.674 0.3060 0.4546 -0.6067 3649TIP3 H167521 6.951 11.770 3.712 0.5103 0.5396 -0.1674 3649TIP3 H267522 6.972 11.847 3.583 0.3621 -0.2573 -0.6744 3650TIP3 OH267523 7.262 8.261 8.888 -0.1393 -0.4667 0.2474 3650TIP3 H167524 7.189 8.235 8.943 -0.3498 1.7375 1.0985 3650TIP3 H267525 7.221 8.295 8.808 0.0975 -1.5364 -0.3656 3651TIP3 OH267526 2.454 6.693 0.965 0.5849 -0.2741 -0.3298 3651TIP3 H167527 2.535 6.741 0.983 0.9388 -0.1091 -2.1352 3651TIP3 H267528 2.385 6.758 0.971 0.6464 -0.2948 0.6585 3652TIP3 OH267529 3.035 1.367 10.933 0.5070 -0.1446 0.1820 3652TIP3 H167530 3.048 1.400 11.022 0.0789 2.8222 -0.7487 3652TIP3 H267531 2.968 1.424 10.896 0.4511 -1.5129 -1.9672 3653TIP3 OH267532 4.870 4.574 1.853 1.0265 0.2995 -0.1326 3653TIP3 H167533 4.850 4.568 1.760 1.4408 -1.0428 -0.1638 3653TIP3 H267534 4.965 4.586 1.856 0.7007 3.5339 0.0785 3654TIP3 OH267535 5.936 11.204 12.376 -0.3876 -0.1739 0.0204 3654TIP3 H167536 5.953 11.147 12.451 -0.2944 0.2159 0.2984 3654TIP3 H267537 5.861 11.164 12.331 -0.3916 -0.4523 0.2758 3655TIP3 OH267538 11.072 2.508 10.626 -0.3755 -0.5882 -0.1261 3655TIP3 H167539 11.031 2.594 10.638 -0.7092 -0.2018 -3.3000 3655TIP3 H267540 11.002 2.446 10.643 -0.6447 -0.1771 0.3125 3656TIP3 OH267541 10.511 6.822 10.235 0.7788 -0.0128 -0.1675 3656TIP3 H167542 10.545 6.831 10.146 -1.8492 1.0201 -1.1836 3656TIP3 H267543 10.417 6.806 10.222 0.3226 0.1925 2.4398 3657TIP3 OH267544 4.660 11.269 2.305 0.1220 0.2595 0.0363 3657TIP3 H167545 4.625 11.279 2.394 1.4928 -0.4839 0.7026 3657TIP3 H267546 4.735 11.328 2.302 0.5798 -0.3234 -0.3314 3658TIP3 OH267547 7.960 11.690 1.589 -0.0736 -0.1168 0.3540 3658TIP3 H167548 7.949 11.640 1.670 0.8194 -0.9115 -0.0037 3658TIP3 H267549 7.891 11.757 1.593 -1.0881 -1.1651 0.9989 3659TIP3 OH267550 4.640 1.504 3.016 -0.0285 0.0423 0.2891 3659TIP3 H167551 4.644 1.600 3.018 0.4528 0.0197 1.9746 3659TIP3 H267552 4.652 1.478 3.107 1.8360 -1.7059 -0.4051 3660TIP3 OH267553 4.176 3.032 3.621 -0.0138 0.1019 0.1162 3660TIP3 H167554 4.247 3.059 3.678 0.1532 0.8069 -0.4019 3660TIP3 H267555 4.215 3.031 3.533 -0.7666 1.0692 -0.2527 3661TIP3 OH267556 3.248 0.482 2.856 0.1125 -0.2568 -0.5277 3661TIP3 H167557 3.180 0.549 2.857 1.5448 1.2769 -1.0654 3661TIP3 H267558 3.273 0.474 2.764 0.5098 -0.9507 -0.3676 3662TIP3 OH267559 7.175 10.587 0.755 0.4698 0.2306 -0.5939 3662TIP3 H167560 7.230 10.534 0.697 0.2574 -0.2248 -0.3836 3662TIP3 H267561 7.219 10.672 0.758 1.9991 -0.5591 0.7632 3663TIP3 OH267562 6.348 7.540 11.475 0.0700 -0.2425 -0.1356 3663TIP3 H167563 6.289 7.607 11.442 -0.6863 -0.8669 -0.0714 3663TIP3 H267564 6.430 7.586 11.493 -0.1813 0.4959 -0.8763 3664TIP3 OH267565 9.330 0.983 8.569 -0.8463 0.3992 -0.3221 3664TIP3 H167566 9.344 0.892 8.544 0.9111 0.7413 -0.7137 3664TIP3 H267567 9.385 1.033 8.509 -1.5089 1.7007 0.1151 3665TIP3 OH267568 4.485 5.351 2.521 -0.0370 0.0208 -0.0215 3665TIP3 H167569 4.541 5.400 2.462 -0.2116 2.8456 1.9671 3665TIP3 H267570 4.397 5.387 2.507 -0.1039 0.6476 1.7790 3666TIP3 OH267571 9.608 7.049 12.058 0.3111 -0.7351 -0.4731 3666TIP3 H167572 9.653 6.965 12.063 -0.9794 -1.3975 3.8994 3666TIP3 H267573 9.637 7.098 12.135 -2.8899 0.6001 0.0723 3667TIP3 OH267574 0.356 7.434 3.560 -0.0951 0.0841 0.2927 3667TIP3 H167575 0.289 7.386 3.511 1.6735 -1.1162 -1.0918 3667TIP3 H267576 0.362 7.519 3.516 0.0592 -0.2251 -0.2965 3668TIP3 OH267577 5.788 6.432 8.267 0.1114 0.3069 0.1357 3668TIP3 H167578 5.713 6.412 8.210 0.7537 1.3171 -1.1009 3668TIP3 H267579 5.840 6.352 8.268 -0.6205 -0.1785 0.4654 3669TIP3 OH267580 7.451 3.720 2.956 -0.3798 0.3577 -0.2613 3669TIP3 H167581 7.401 3.762 3.027 -1.8077 -0.8755 -0.4940 3669TIP3 H267582 7.384 3.688 2.895 0.7890 0.5478 -1.7035 3670TIP3 OH267583 2.012 1.479 8.207 -0.4571 0.1245 -0.1847 3670TIP3 H167584 1.930 1.439 8.178 -0.2941 -0.8333 0.6179 3670TIP3 H267585 1.986 1.554 8.259 -0.7985 0.4672 -0.8422 3671TIP3 OH267586 5.240 3.320 4.199 -0.1283 0.2917 -0.3210 3671TIP3 H167587 5.262 3.361 4.116 -3.3671 1.2771 -0.8611 3671TIP3 H267588 5.253 3.389 4.264 -0.0246 0.3315 -0.3844 3672TIP3 OH267589 8.553 8.348 3.857 -0.3944 -0.0474 0.4663 3672TIP3 H167590 8.508 8.415 3.806 0.3677 -0.8568 -1.3784 3672TIP3 H267591 8.531 8.266 3.813 0.3041 -0.7931 1.4600 3673TIP3 OH267592 8.861 11.886 1.279 0.3437 -0.0132 -0.3051 3673TIP3 H167593 8.929 11.879 1.346 -0.3006 -0.5027 0.3174 3673TIP3 H267594 8.818 11.969 1.297 -0.2571 -0.4443 0.3266 3674TIP3 OH267595 5.377 3.405 1.647 -0.1165 -0.3150 0.3315 3674TIP3 H167596 5.340 3.350 1.716 -1.2815 -0.5677 -0.4759 3674TIP3 H267597 5.410 3.482 1.693 -0.5462 -0.6472 1.2131 3675TIP3 OH267598 4.288 8.090 11.314 0.5307 0.6575 0.1199 3675TIP3 H167599 4.292 8.082 11.219 1.2424 0.9301 0.1249 3675TIP3 H267600 4.240 8.012 11.343 -0.2100 0.8737 -0.5007 3676TIP3 OH267601 7.577 3.242 4.234 0.7563 0.5703 0.0902 3676TIP3 H167602 7.548 3.164 4.280 -1.0224 0.4868 -1.0583 3676TIP3 H267603 7.641 3.210 4.170 -0.2251 -0.0399 -0.6190 3677TIP3 OH267604 4.465 1.559 2.369 -0.3066 0.0927 -0.5742 3677TIP3 H167605 4.419 1.574 2.286 -0.9369 0.7798 -0.1079 3677TIP3 H267606 4.558 1.561 2.345 -0.4640 1.0640 -1.1475 3678TIP3 OH267607 11.686 2.965 0.810 0.3844 -0.3183 -0.0874 3678TIP3 H167608 11.720 2.971 0.899 -1.0121 -1.8621 0.5938 3678TIP3 H267609 11.612 3.026 0.808 0.0221 -0.7519 0.0069 3679TIP3 OH267610 9.563 3.270 2.835 0.4655 -0.1365 -0.1797 3679TIP3 H167611 9.556 3.330 2.909 2.0449 -1.4278 1.0889 3679TIP3 H267612 9.520 3.190 2.864 1.3884 -0.7706 -0.4977 3680TIP3 OH267613 0.938 8.945 0.852 -0.0893 -1.2011 -0.4426 3680TIP3 H167614 0.922 9.018 0.792 -0.0005 -0.6283 0.2144 3680TIP3 H267615 0.850 8.915 0.878 -0.2463 0.9170 1.9349 3681TIP3 OH267616 5.240 2.969 10.277 0.3764 0.1719 0.9670 3681TIP3 H167617 5.305 2.907 10.243 -0.3848 -0.8580 1.3560 3681TIP3 H267618 5.284 3.010 10.351 0.4389 -0.8573 1.5241 3682TIP3 OH267619 7.615 2.816 12.388 -0.7110 -0.2053 0.0730 3682TIP3 H167620 7.567 2.899 12.396 -1.6626 -0.7771 0.4877 3682TIP3 H267621 7.562 2.753 12.437 -0.1144 -1.1100 -0.4190 3683TIP3 OH267622 11.733 1.766 3.806 -0.1397 -0.3066 0.2791 3683TIP3 H167623 11.744 1.781 3.713 -1.3582 -1.9613 -0.1963 3683TIP3 H267624 11.767 1.844 3.848 -2.3395 1.8590 -1.6776 3684TIP3 OH267625 5.472 3.112 0.861 0.3137 0.1377 0.0805 3684TIP3 H167626 5.544 3.057 0.828 -0.2818 -0.7258 0.1934 3684TIP3 H267627 5.399 3.093 0.803 -0.4487 -0.6259 1.2443 3685TIP3 OH267628 9.678 6.805 0.594 -0.0180 0.5747 0.4013 3685TIP3 H167629 9.751 6.744 0.606 0.0192 0.8598 1.7756 3685TIP3 H267630 9.717 6.891 0.608 -0.0712 0.9691 -1.5221 3686TIP3 OH267631 5.121 0.467 9.268 0.1637 -0.2372 -0.6302 3686TIP3 H167632 5.208 0.506 9.263 -0.2489 0.8470 0.3595 3686TIP3 H267633 5.074 0.505 9.194 -0.4503 1.7729 0.7197 3687TIP3 OH267634 10.056 4.879 12.560 0.3447 -0.1723 -0.1800 3687TIP3 H167635 10.026 4.941 12.494 -2.1670 0.3304 1.2648 3687TIP3 H267636 9.987 4.812 12.562 0.3960 -0.2294 1.7656 3688TIP3 OH267637 2.123 10.447 9.108 0.0146 -0.1195 0.0758 3688TIP3 H167638 2.205 10.483 9.141 1.1584 -0.8826 -1.7611 3688TIP3 H267639 2.110 10.492 9.024 -1.4557 -0.0108 0.3467 3689TIP3 OH267640 5.242 5.964 0.206 0.3335 0.1819 -0.0487 3689TIP3 H167641 5.192 5.893 0.166 1.2304 -0.0617 -0.8040 3689TIP3 H267642 5.239 5.947 0.300 -0.7619 0.0364 -0.1042 3690TIP3 OH267643 8.486 2.842 10.988 -0.0840 -0.5289 -0.2132 3690TIP3 H167644 8.495 2.893 11.069 0.6504 -1.4920 0.3350 3690TIP3 H267645 8.392 2.843 10.970 -0.1183 0.7494 -0.0567 3691TIP3 OH267646 8.561 6.443 0.013 0.2839 -0.0006 0.0248 3691TIP3 H167647 8.538 6.431 0.106 -0.9546 1.6124 -0.0195 3691TIP3 H267648 8.490 6.496 -0.022 0.6353 -0.7359 -1.9268 3692TIP3 OH267649 10.606 6.455 11.884 -0.1662 1.0391 0.5363 3692TIP3 H167650 10.593 6.471 11.978 0.5343 0.6987 0.6975 3692TIP3 H267651 10.672 6.386 11.881 -1.6826 -0.4378 -0.1731 3693TIP3 OH267652 3.656 7.969 9.883 0.8048 -0.0998 -0.0161 3693TIP3 H167653 3.638 7.971 9.977 -0.7242 -0.5620 -0.2804 3693TIP3 H267654 3.722 8.038 9.870 -0.9363 1.8580 0.9938 3694TIP3 OH267655 7.927 1.595 3.389 -0.3421 -0.5085 -0.3329 3694TIP3 H167656 7.910 1.566 3.478 -0.2763 1.3237 0.3205 3694TIP3 H267657 8.014 1.561 3.369 1.6805 2.6903 2.0572 3695TIP3 OH267658 11.685 11.256 8.381 0.2644 -0.1620 0.3448 3695TIP3 H167659 11.592 11.268 8.399 -0.1798 -2.4605 -0.1878 3695TIP3 H267660 11.694 11.271 8.287 0.2156 -1.0122 0.1967 3696TIP3 OH267661 1.416 9.885 7.939 0.5415 -0.1999 0.2881 3696TIP3 H167662 1.338 9.836 7.965 1.2267 -1.0580 0.7459 3696TIP3 H267663 1.489 9.825 7.955 1.1272 -0.3741 -2.4843 3697TIP3 OH267664 7.359 8.859 1.311 -0.1134 -0.4016 0.1387 3697TIP3 H167665 7.291 8.800 1.279 -1.8895 1.0315 1.0842 3697TIP3 H267666 7.336 8.876 1.402 0.1550 1.9026 -0.1571 3698TIP3 OH267667 0.409 11.871 9.162 1.0035 -0.0848 -0.2129 3698TIP3 H167668 0.457 11.805 9.211 -0.4973 -1.2324 -0.2095 3698TIP3 H267669 0.424 11.848 9.070 2.8006 1.3211 -0.3172 3699TIP3 OH267670 5.271 10.302 12.077 -0.1447 -0.1309 -0.5345 3699TIP3 H167671 5.275 10.302 11.982 -0.3908 0.4945 -0.5513 3699TIP3 H267672 5.208 10.235 12.100 0.2991 -0.6413 -0.7896 3700TIP3 OH267673 0.629 4.448 3.495 -0.2141 0.6338 -0.0829 3700TIP3 H167674 0.621 4.353 3.505 -1.5743 0.5523 -1.5230 3700TIP3 H267675 0.646 4.480 3.584 -2.3257 -0.7391 0.8959 3701TIP3 OH267676 2.536 8.370 11.626 -0.0560 -0.8110 -0.1200 3701TIP3 H167677 2.550 8.459 11.593 -0.4391 -0.3627 0.9000 3701TIP3 H267678 2.587 8.315 11.567 0.1592 0.0731 -0.7927 3702TIP3 OH267679 7.712 8.020 9.205 0.1656 -0.4524 -0.3164 3702TIP3 H167680 7.733 8.100 9.156 -1.2653 0.8524 1.0834 3702TIP3 H267681 7.630 7.989 9.167 0.5404 -1.0846 -0.6259 3703TIP3 OH267682 0.262 6.625 11.423 -0.4434 0.2132 -0.5162 3703TIP3 H167683 0.198 6.601 11.356 -1.0583 0.6122 -0.0839 3703TIP3 H267684 0.271 6.546 11.477 0.7831 -0.4314 -1.6190 3704TIP3 OH267685 1.991 4.947 8.242 -0.7172 -0.0500 0.5003 3704TIP3 H167686 2.076 4.963 8.283 -0.8737 1.1095 0.4088 3704TIP3 H267687 2.011 4.905 8.159 -0.3844 -2.3060 1.6503 3705TIP3 OH267688 7.687 7.607 4.652 -0.4536 -0.2760 0.5724 3705TIP3 H167689 7.742 7.619 4.730 -1.3939 0.7666 1.0937 3705TIP3 H267690 7.633 7.685 4.648 0.4374 0.3044 -1.8690 3706TIP3 OH267691 4.943 7.686 4.646 0.1742 -0.0897 -0.7558 3706TIP3 H167692 4.850 7.675 4.627 0.4759 -1.8197 -1.3891 3706TIP3 H267693 4.945 7.750 4.717 -1.6322 -1.2723 0.4554 3707TIP3 OH267694 6.656 4.395 4.216 -0.3187 -0.3645 0.8930 3707TIP3 H167695 6.623 4.410 4.304 -0.7344 1.8765 0.4159 3707TIP3 H267696 6.581 4.415 4.159 0.8373 1.4849 -0.0628 3708TIP3 OH267697 11.423 7.390 10.648 -0.3108 -0.1585 0.1079 3708TIP3 H167698 11.510 7.423 10.624 -0.8303 0.0058 -1.7124 3708TIP3 H267699 11.434 7.295 10.651 -0.4007 -0.2586 -1.7440 3709TIP3 OH267700 1.882 2.088 0.324 0.7692 0.2425 0.6493 3709TIP3 H167701 1.930 2.145 0.384 -0.6039 0.3673 1.6881 3709TIP3 H267702 1.850 2.146 0.255 0.4601 0.5108 1.0152 3710TIP3 OH267703 11.322 7.005 0.595 -0.6088 -0.1482 0.6484 3710TIP3 H167704 11.235 7.043 0.603 -2.3845 -3.2436 -1.6916 3710TIP3 H267705 11.358 7.043 0.515 0.0698 0.7907 1.3742 3711TIP3 OH267706 10.384 1.955 12.459 0.4167 -0.1367 -0.2828 3711TIP3 H167707 10.363 1.903 12.536 0.6682 -0.4265 -0.4090 3711TIP3 H267708 10.315 2.021 12.455 0.4932 -0.0157 0.2872 3712TIP3 OH267709 8.037 9.427 3.546 -1.1446 -0.0862 -0.2231 3712TIP3 H167710 7.993 9.343 3.556 -2.0736 0.4928 0.7591 3712TIP3 H267711 7.982 9.477 3.486 -0.7497 -0.0733 -0.5798 3713TIP3 OH267712 3.668 2.999 1.314 -0.5258 -0.1207 -0.8201 3713TIP3 H167713 3.692 2.909 1.332 -0.0042 0.5939 2.8706 3713TIP3 H267714 3.746 3.039 1.276 -0.2227 -0.8429 -0.9571 3714TIP3 OH267715 0.317 4.200 8.454 0.6164 -0.4395 -0.0398 3714TIP3 H167716 0.249 4.158 8.508 -0.0929 1.0088 0.2338 3714TIP3 H267717 0.269 4.239 8.381 1.2899 -0.2896 -0.4103 3715TIP3 OH267718 9.078 3.359 2.131 -0.3199 -0.0260 0.4831 3715TIP3 H167719 9.017 3.289 2.154 -1.0796 0.7404 0.8331 3715TIP3 H267720 9.068 3.424 2.200 0.2935 0.4931 0.0954 3716TIP3 OH267721 1.435 2.088 0.309 -0.1280 -0.6703 0.5612 3716TIP3 H167722 1.516 2.045 0.339 -0.2979 -0.8536 0.7599 3716TIP3 H267723 1.392 2.116 0.390 -0.4848 -0.9736 0.4773 3717TIP3 OH267724 5.989 0.619 12.186 0.9735 0.1879 -0.1630 3717TIP3 H167725 5.913 0.613 12.126 -0.2605 0.9867 1.2616 3717TIP3 H267726 5.986 0.708 12.220 1.3849 -0.3630 1.4035 3718TIP3 OH267727 2.465 1.516 8.763 -0.1931 0.5957 -0.0507 3718TIP3 H167728 2.424 1.451 8.819 -1.9348 2.1769 0.6301 3718TIP3 H267729 2.392 1.564 8.724 0.9593 0.2820 -2.8772 3719TIP3 OH267730 6.331 4.244 8.761 -0.0928 0.2845 -0.3017 3719TIP3 H167731 6.343 4.271 8.671 -2.2284 0.7395 -0.5112 3719TIP3 H267732 6.250 4.193 8.760 0.1544 -0.2000 1.2616 3720TIP3 OH267733 1.945 4.381 1.358 0.1001 -0.0243 0.7466 3720TIP3 H167734 2.018 4.379 1.296 -0.3939 0.2277 0.1418 3720TIP3 H267735 1.966 4.313 1.422 2.1765 1.7809 2.1202 3721TIP3 OH267736 4.253 2.826 8.953 -0.0119 -0.0823 -0.0467 3721TIP3 H167737 4.219 2.802 8.867 0.2990 -2.7332 0.4746 3721TIP3 H267738 4.317 2.758 8.974 0.8929 1.2029 1.7524 3722TIP3 OH267739 4.813 9.038 1.781 0.3730 -0.4150 -0.4621 3722TIP3 H167740 4.725 9.073 1.787 0.7826 0.5987 -0.1851 3722TIP3 H267741 4.859 9.098 1.722 0.6444 -1.4274 -1.3114 3723TIP3 OH267742 0.326 0.284 8.046 -0.2032 0.0819 -0.0436 3723TIP3 H167743 0.394 0.227 8.083 -0.7451 -1.1762 -0.9274 3723TIP3 H267744 0.272 0.309 8.121 0.1722 -0.3885 0.3875 3724TIP3 OH267745 0.549 9.408 0.103 -1.0223 0.7143 -0.4272 3724TIP3 H167746 0.556 9.502 0.084 -1.3763 0.6871 -0.7098 3724TIP3 H267747 0.506 9.372 0.026 1.0971 -0.0404 -1.3224 3725TIP3 OH267748 7.599 11.104 1.628 -0.1540 0.8944 -0.7264 3725TIP3 H167749 7.506 11.083 1.627 0.0502 -0.3162 1.2736 3725TIP3 H267750 7.643 11.020 1.613 0.6190 1.1153 0.1794 3726TIP3 OH267751 4.422 8.587 10.321 -0.3509 0.3159 0.4245 3726TIP3 H167752 4.346 8.617 10.371 -1.5336 0.2239 -1.2584 3726TIP3 H267753 4.484 8.659 10.327 -1.5573 1.4415 -0.2280 3727TIP3 OH267754 6.136 11.872 9.781 -1.0279 0.2439 -0.3149 3727TIP3 H167755 6.103 11.934 9.715 0.6189 0.9595 -0.5170 3727TIP3 H267756 6.059 11.824 9.810 -1.8225 -0.0805 -2.7493 3728TIP3 OH267757 3.821 2.510 3.762 0.2085 -0.5875 -0.0559 3728TIP3 H167758 3.792 2.422 3.782 -0.5619 -0.3606 -0.1543 3728TIP3 H267759 3.908 2.498 3.723 1.4851 -1.0827 2.7225 3729TIP3 OH267760 8.656 5.275 11.914 -0.6394 -0.4106 0.3693 3729TIP3 H167761 8.615 5.310 11.835 0.9189 -1.2964 -0.8977 3729TIP3 H267762 8.705 5.348 11.951 1.2480 -0.7127 -1.3381 3730TIP3 OH267763 6.254 9.667 8.980 -0.1613 -0.3200 -0.4513 3730TIP3 H167764 6.301 9.727 8.921 -1.6012 0.1693 -1.1568 3730TIP3 H267765 6.323 9.620 9.027 1.0289 0.1884 -1.6219 3731TIP3 OH267766 0.099 8.690 12.789 0.4166 0.1489 0.6423 3731TIP3 H167767 0.083 8.614 12.733 1.2815 0.0301 0.5369 3731TIP3 H267768 0.161 8.744 12.739 -0.8259 1.3525 0.3394 3732TIP3 OH267769 7.790 3.123 4.080 -0.0585 0.4782 -0.0027 3732TIP3 H167770 7.759 3.036 4.107 -0.0970 0.7419 0.8384 3732TIP3 H267771 7.860 3.144 4.142 -0.2280 1.1574 -0.0333 3733TIP3 OH267772 6.948 0.365 11.913 0.0285 -0.2371 0.1308 3733TIP3 H167773 6.889 0.438 11.930 1.9186 1.0885 1.3570 3733TIP3 H267774 6.922 0.298 11.977 -1.4357 -0.5393 -0.7262 3734TIP3 OH267775 3.233 4.652 10.618 0.3570 0.3027 0.0230 3734TIP3 H167776 3.157 4.697 10.654 0.6164 1.0768 -0.3698 3734TIP3 H267777 3.246 4.693 10.532 -0.6287 -1.8847 -1.2599 3735TIP3 OH267778 1.346 10.066 1.773 0.3968 0.5518 -1.1027 3735TIP3 H167779 1.398 10.145 1.784 0.7288 0.0626 1.3695 3735TIP3 H267780 1.409 9.995 1.777 0.1171 0.1032 -3.4452 3736TIP3 OH267781 3.933 0.278 9.234 0.0638 0.1120 -0.3115 3736TIP3 H167782 4.003 0.225 9.196 -0.6587 -0.2811 -1.1148 3736TIP3 H267783 3.922 0.350 9.172 -0.7380 -0.2247 -0.5688 3737TIP3 OH267784 2.119 3.795 11.423 -0.6263 0.4651 0.2698 3737TIP3 H167785 2.053 3.781 11.490 -0.2796 0.3524 0.5959 3737TIP3 H267786 2.151 3.884 11.439 -1.6961 1.0806 -0.7877 3738TIP3 OH267787 1.658 7.143 10.222 0.1196 0.5150 0.0889 3738TIP3 H167788 1.637 7.216 10.165 1.4522 1.0036 0.1781 3738TIP3 H267789 1.712 7.181 10.291 -1.5033 -0.0419 1.7480 3739TIP3 OH267790 11.796 10.439 12.298 -0.1782 -0.3408 0.3370 3739TIP3 H167791 11.745 10.364 12.328 0.7903 -0.3529 2.1080 3739TIP3 H267792 11.885 10.405 12.285 -0.1285 0.1238 -0.5861 3740TIP3 OH267793 5.331 1.387 2.641 0.2437 -0.2108 0.0394 3740TIP3 H167794 5.240 1.414 2.658 0.1571 1.3200 -2.3557 3740TIP3 H267795 5.354 1.432 2.559 2.9285 -1.1593 0.1895 3741TIP3 OH267796 6.225 0.376 3.666 -0.0626 -0.1974 0.7575 3741TIP3 H167797 6.148 0.359 3.719 0.6287 0.9763 2.2245 3741TIP3 H267798 6.233 0.472 3.664 0.8264 -0.2627 -0.1461 3742TIP3 OH267799 10.758 10.394 0.514 0.0381 -0.4525 -0.1391 3742TIP3 H167800 10.832 10.379 0.456 -0.3329 -1.9403 -0.2717 3742TIP3 H267801 10.700 10.453 0.466 0.6590 -0.0858 -0.4431 3743TIP3 OH267802 3.301 1.237 11.326 -0.1366 0.4819 0.0482 3743TIP3 H167803 3.387 1.227 11.367 -0.5969 3.2503 1.9611 3743TIP3 H267804 3.266 1.148 11.322 1.3589 -0.3355 2.5746 3744TIP3 OH267805 11.009 3.849 10.605 -0.2991 0.5133 -0.4115 3744TIP3 H167806 10.990 3.755 10.595 -0.2652 0.1965 1.8297 3744TIP3 H267807 11.104 3.853 10.613 -0.1378 0.9813 -2.2780 3745TIP3 OH267808 7.025 9.741 1.292 -0.1755 0.3380 -0.4750 3745TIP3 H167809 6.986 9.826 1.271 2.6517 1.8525 -0.0727 3745TIP3 H267810 7.007 9.686 1.215 -0.9880 1.6997 -1.2909 3746TIP3 OH267811 9.158 6.816 2.181 -0.3513 -0.2301 0.1840 3746TIP3 H167812 9.075 6.791 2.141 -1.0562 0.4411 1.1872 3746TIP3 H267813 9.194 6.734 2.214 -0.7123 -0.4968 -0.0715 3747TIP3 OH267814 2.542 4.673 9.585 0.4582 -0.1183 -0.0201 3747TIP3 H167815 2.454 4.700 9.612 0.3934 0.0315 -0.3629 3747TIP3 H267816 2.565 4.602 9.644 0.6993 0.7862 1.0108 3748TIP3 OH267817 6.363 7.073 10.524 -0.4660 -0.2875 -0.8106 3748TIP3 H167818 6.392 7.162 10.503 0.7692 -0.0489 1.6218 3748TIP3 H267819 6.296 7.085 10.591 0.5984 -1.1863 0.4593 3749TIP3 OH267820 2.767 0.590 3.289 0.5413 -0.2029 0.1247 3749TIP3 H167821 2.812 0.660 3.241 -0.4043 -0.1992 -0.7861 3749TIP3 H267822 2.776 0.513 3.233 -1.5847 0.0690 -0.6870 3750TIP3 OH267823 4.943 7.997 8.501 -0.3527 -0.0820 0.2156 3750TIP3 H167824 5.019 7.978 8.446 -0.1640 -0.5056 0.6211 3750TIP3 H267825 4.869 7.990 8.441 -0.0534 0.7192 -0.2737 3751TIP3 OH267826 11.440 5.062 12.357 -0.2535 -0.6687 -0.0023 3751TIP3 H167827 11.349 5.035 12.343 -0.9265 -0.9724 3.7292 3751TIP3 H267828 11.491 4.981 12.349 -0.7304 -1.0329 0.5700 3752TIP3 OH267829 3.514 10.559 12.923 0.1279 -0.3657 0.9564 3752TIP3 H167830 3.608 10.563 12.942 0.3942 -0.1606 -0.3064 3752TIP3 H267831 3.507 10.497 12.851 -0.6213 0.1575 0.5701 3753TIP3 OH267832 0.822 7.599 1.057 -0.0319 0.1784 -0.0395 3753TIP3 H167833 0.766 7.542 1.108 0.0841 0.0399 -0.0667 3753TIP3 H267834 0.806 7.687 1.092 0.3959 0.0269 0.5481 3754TIP3 OH267835 5.000 7.261 9.052 0.1283 0.2811 -0.1959 3754TIP3 H167836 5.042 7.179 9.077 -0.0262 0.4144 0.5475 3754TIP3 H267837 5.051 7.329 9.096 0.7262 0.6569 -1.4312 3755TIP3 OH267838 6.919 1.475 8.057 0.1331 0.2113 0.5290 3755TIP3 H167839 6.885 1.555 8.097 2.1132 1.3399 0.0812 3755TIP3 H267840 7.011 1.472 8.083 0.2959 -1.5478 -0.0874 3756TIP3 OH267841 7.739 7.231 0.381 0.4748 -0.4443 -0.3147 3756TIP3 H167842 7.748 7.226 0.286 2.8951 2.0686 -0.3336 3756TIP3 H267843 7.810 7.288 0.409 -1.0168 0.0710 2.8892 3757TIP3 OH267844 5.685 10.765 0.550 0.1069 0.4521 0.7828 3757TIP3 H167845 5.760 10.706 0.540 -0.4521 -0.2613 0.7143 3757TIP3 H267846 5.627 10.743 0.477 -0.4882 0.5173 1.2267 3758TIP3 OH267847 3.264 6.012 3.948 0.2109 0.4566 -0.4812 3758TIP3 H167848 3.247 5.918 3.938 0.8461 0.1651 0.9069 3758TIP3 H267849 3.284 6.042 3.859 -0.1250 -0.6912 -0.9680 3759TIP3 OH267850 2.388 0.336 4.371 0.6603 -0.9079 -0.4295 3759TIP3 H167851 2.405 0.246 4.342 3.3526 -0.9823 0.9935 3759TIP3 H267852 2.312 0.330 4.428 1.5315 -2.5719 0.6412 3760TIP3 OH267853 3.025 0.224 0.865 -0.1728 -0.0348 -0.3061 3760TIP3 H167854 2.981 0.293 0.914 -0.7526 -1.0055 0.5887 3760TIP3 H267855 2.991 0.232 0.776 1.1698 1.9873 -0.6974 3761TIP3 OH267856 6.652 1.034 0.877 1.0039 0.3813 0.0574 3761TIP3 H167857 6.627 0.995 0.961 -0.2797 0.0933 -0.4226 3761TIP3 H267858 6.736 0.994 0.856 0.6904 -0.5906 0.5716 3762TIP3 OH267859 0.915 5.714 2.042 -0.1918 0.5149 0.7499 3762TIP3 H167860 0.956 5.628 2.034 0.2451 0.5721 2.0578 3762TIP3 H267861 0.882 5.733 1.954 0.6016 -0.5319 0.1912 3763TIP3 OH267862 11.388 2.608 1.745 0.0854 0.1938 0.5166 3763TIP3 H167863 11.355 2.575 1.828 0.8641 0.6712 1.0201 3763TIP3 H267864 11.430 2.691 1.766 1.3338 -0.2412 -0.1625 3764TIP3 OH267865 3.648 0.801 2.594 0.2628 -0.3320 0.1390 3764TIP3 H167866 3.682 0.886 2.567 -1.0868 0.1348 -0.1766 3764TIP3 H267867 3.580 0.821 2.658 -1.2461 -1.0336 -1.1676 3765TIP3 OH267868 9.445 7.477 0.945 0.1231 0.0550 -0.2103 3765TIP3 H167869 9.459 7.432 0.862 -1.2323 1.4656 -1.2734 3765TIP3 H267870 9.436 7.569 0.920 0.9191 0.6834 1.6625 3766TIP3 OH267871 9.009 4.847 10.266 0.3997 0.1353 -0.5019 3766TIP3 H167872 8.936 4.813 10.215 0.7658 -0.6461 -0.5169 3766TIP3 H267873 9.017 4.788 10.340 -0.8363 1.8764 1.1184 3767TIP3 OH267874 5.868 6.148 9.522 0.5168 -0.0040 -0.3329 3767TIP3 H167875 5.847 6.241 9.527 0.4724 -0.0457 0.4459 3767TIP3 H267876 5.802 6.111 9.464 0.6224 0.4756 -0.7581 3768TIP3 OH267877 10.742 11.871 10.733 -0.0166 -0.7480 -0.4239 3768TIP3 H167878 10.810 11.804 10.732 1.3410 0.5198 1.1090 3768TIP3 H267879 10.779 11.942 10.786 -2.9578 -0.4238 1.4141 3769TIP3 OH267880 7.885 3.399 2.070 0.0188 0.4152 0.1446 3769TIP3 H167881 7.933 3.380 1.990 -0.0037 -1.0558 0.4343 3769TIP3 H267882 7.835 3.478 2.051 1.8912 1.5169 -0.4423 3770TIP3 OH267883 6.033 10.851 12.776 -0.6325 0.5143 -0.4337 3770TIP3 H167884 6.010 10.858 12.868 -0.4172 0.9507 -0.4099 3770TIP3 H267885 5.972 10.786 12.740 -2.6632 2.4047 -0.6082 3771TIP3 OH267886 10.986 10.379 11.004 -0.5022 0.4483 -0.4258 3771TIP3 H167887 10.937 10.326 11.067 1.3539 1.1854 1.7953 3771TIP3 H267888 11.039 10.315 10.956 -1.5458 -0.0841 -0.8836 3772TIP3 OH267889 2.322 11.724 11.737 0.8823 0.3572 -0.1180 3772TIP3 H167890 2.273 11.725 11.819 -0.8014 -0.3503 -1.0902 3772TIP3 H267891 2.396 11.665 11.754 0.4838 0.1184 0.8420 3773TIP3 OH267892 8.467 7.707 10.536 -0.4049 -0.4192 -0.0256 3773TIP3 H167893 8.426 7.721 10.622 -1.5966 -0.4900 -0.5560 3773TIP3 H267894 8.491 7.795 10.507 -0.4709 -0.3389 0.1577 3774TIP3 OH267895 5.084 4.303 12.402 0.6466 -0.8483 -0.1216 3774TIP3 H167896 5.061 4.235 12.465 -0.0775 -2.5769 -2.1556 3774TIP3 H267897 5.008 4.310 12.345 0.2749 2.4739 0.5765 3775TIP3 OH267898 2.358 2.292 11.333 0.4044 -0.0420 -0.3722 3775TIP3 H167899 2.444 2.316 11.368 0.2419 0.6034 -0.4069 3775TIP3 H267900 2.296 2.341 11.386 0.0436 -0.6758 -0.2103 3776TIP3 OH267901 10.044 5.825 9.436 -0.1942 -0.0446 -0.0753 3776TIP3 H167902 10.136 5.799 9.436 -0.0186 0.5507 -0.4086 3776TIP3 H267903 10.036 5.887 9.363 -0.6225 0.7031 0.5816 3777TIP3 OH267904 9.350 6.852 4.329 0.1951 0.1389 0.3163 3777TIP3 H167905 9.344 6.936 4.284 1.7229 -0.0283 -0.2511 3777TIP3 H267906 9.405 6.869 4.405 -0.5686 -0.0766 0.9352 3778TIP3 OH267907 5.662 5.501 8.658 -0.3093 -0.1023 -0.1840 3778TIP3 H167908 5.745 5.509 8.611 -0.0623 -1.1103 0.0562 3778TIP3 H267909 5.640 5.590 8.683 0.5510 0.2130 -0.5116 3779TIP3 OH267910 3.958 0.409 10.241 -0.7886 0.0387 0.2051 3779TIP3 H167911 3.951 0.450 10.327 -1.6402 0.4652 -0.0512 3779TIP3 H267912 4.008 0.329 10.256 -3.0883 -1.2564 1.6137 3780TIP3 OH267913 7.638 10.905 2.156 0.5642 -0.1048 0.0369 3780TIP3 H167914 7.672 10.880 2.070 -2.2572 -1.0041 -0.9298 3780TIP3 H267915 7.635 10.823 2.205 -0.8752 -0.2174 -0.1964 3781TIP3 OH267916 8.919 6.764 2.405 0.5771 -0.0102 -0.0863 3781TIP3 H167917 8.903 6.785 2.313 1.3371 1.0230 0.0147 3781TIP3 H267918 8.989 6.699 2.403 0.9436 0.3932 -0.2041 3782TIP3 OH267919 3.375 4.459 2.059 0.4480 -0.2416 0.0854 3782TIP3 H167920 3.415 4.390 2.005 1.7863 0.9390 -0.4939 3782TIP3 H267921 3.442 4.479 2.125 -0.4351 -0.3632 1.0386 3783TIP3 OH267922 4.531 7.710 1.701 0.0421 -0.2342 -0.3259 3783TIP3 H167923 4.613 7.665 1.680 0.2673 0.1984 -0.3993 3783TIP3 H267924 4.559 7.793 1.740 -0.3643 -0.2413 -0.0158 3784TIP3 OH267925 9.680 1.917 0.985 0.3385 0.1669 0.0633 3784TIP3 H167926 9.641 2.000 1.014 -1.4800 -0.7419 0.3123 3784TIP3 H267927 9.736 1.942 0.911 -0.3520 1.5737 -0.0234 3785TIP3 OH267928 4.537 5.048 11.295 0.2789 -1.1806 0.0209 3785TIP3 H167929 4.505 4.971 11.247 -0.8985 0.2023 -1.5643 3785TIP3 H267930 4.458 5.089 11.329 0.4386 1.0810 -2.0323 3786TIP3 OH267931 10.682 0.079 1.012 0.2562 -0.4548 0.2611 3786TIP3 H167932 10.627 0.122 0.947 1.0347 2.3603 1.3321 3786TIP3 H267933 10.695 -0.009 0.977 -0.3814 0.5153 -2.7632 3787TIP3 OH267934 4.607 1.873 10.446 -0.0695 -0.1435 -0.1582 3787TIP3 H167935 4.643 1.875 10.535 -1.0417 -2.6388 0.3533 3787TIP3 H267936 4.667 1.929 10.395 0.3930 1.4979 2.0587 3788TIP3 OH267937 8.086 7.667 12.091 -0.0233 -0.0178 -0.1325 3788TIP3 H167938 8.073 7.576 12.119 -0.3792 0.2409 0.5711 3788TIP3 H267939 7.998 7.703 12.084 0.1409 0.4710 0.2613 3789TIP3 OH267940 2.326 2.082 9.857 -0.0151 0.2786 0.5619 3789TIP3 H167941 2.331 1.991 9.828 -1.5074 0.1723 0.5323 3789TIP3 H267942 2.364 2.132 9.784 -0.1798 -0.2513 0.1055 3790TIP3 OH267943 1.461 2.853 8.810 0.0384 0.3080 -0.5081 3790TIP3 H167944 1.488 2.884 8.724 0.4299 -0.3863 -0.6369 3790TIP3 H267945 1.430 2.932 8.855 0.3786 0.7692 -1.0730 3791TIP3 OH267946 8.433 6.577 1.097 0.3142 -0.8562 0.7903 3791TIP3 H167947 8.387 6.570 1.014 0.4979 -0.0178 0.6073 3791TIP3 H267948 8.490 6.500 1.099 0.4679 -0.7746 0.0341 3792TIP3 OH267949 1.849 6.333 10.679 -0.2862 -0.1885 0.2032 3792TIP3 H167950 1.842 6.365 10.769 -1.4936 0.7767 -0.1971 3792TIP3 H267951 1.790 6.258 10.676 -0.0206 -0.4013 0.2883 3793TIP3 OH267952 3.375 10.210 2.663 -0.2738 -0.1227 0.3436 3793TIP3 H167953 3.310 10.257 2.715 0.1643 0.2323 0.5656 3793TIP3 H267954 3.459 10.248 2.688 -0.1278 0.7261 -1.3044 3794TIP3 OH267955 1.511 10.013 4.679 -0.0451 0.0731 -0.4670 3794TIP3 H167956 1.573 9.998 4.607 -1.1041 0.9028 -1.5960 3794TIP3 H267957 1.547 9.962 4.752 1.2746 -0.4880 -1.4518 3795TIP3 OH267958 4.204 0.080 5.186 -0.5064 0.1007 -0.2821 3795TIP3 H167959 4.194 0.058 5.094 0.9588 -0.0692 -0.4212 3795TIP3 H267960 4.285 0.131 5.190 -0.9927 0.8289 0.7974 3796TIP3 OH267961 0.928 0.356 11.329 0.2969 0.2569 0.5593 3796TIP3 H167962 1.002 0.366 11.269 -1.3927 -2.2099 -2.2395 3796TIP3 H267963 0.938 0.267 11.363 -1.0648 0.0751 0.5273 3797TIP3 OH267964 0.529 2.904 8.479 -0.1721 0.4640 -0.4229 3797TIP3 H167965 0.573 2.822 8.503 1.0859 0.9553 -1.0178 3797TIP3 H267966 0.495 2.888 8.391 -2.6197 -0.4551 0.5842 3798TIP3 OH267967 4.320 8.880 3.583 0.4675 0.0437 0.7243 3798TIP3 H167968 4.372 8.874 3.503 0.1727 -1.1828 0.6044 3798TIP3 H267969 4.273 8.797 3.588 1.0900 -0.2537 2.5782 3799TIP3 OH267970 6.322 6.132 9.712 -0.3702 -0.5268 -0.1247 3799TIP3 H167971 6.244 6.147 9.659 -0.2776 0.0773 -0.0959 3799TIP3 H267972 6.295 6.153 9.801 0.3387 1.6358 -0.3652 3800TIP3 OH267973 9.306 9.114 9.455 -0.5615 -0.1667 -0.5439 3800TIP3 H167974 9.291 9.020 9.447 -1.5639 -0.1029 0.3444 3800TIP3 H267975 9.220 9.154 9.441 -0.8193 0.3970 2.0523 3801TIP3 OH267976 7.793 6.121 9.187 -0.3739 -0.6573 -0.0472 3801TIP3 H167977 7.795 6.148 9.095 1.3804 -1.0177 -0.1628 3801TIP3 H267978 7.727 6.177 9.228 -0.8737 -0.1990 -1.4362 3802TIP3 OH267979 3.416 4.876 11.844 0.2661 0.1320 -0.3376 3802TIP3 H167980 3.506 4.870 11.876 -0.1290 -1.1638 0.6372 3802TIP3 H267981 3.371 4.803 11.886 -1.2782 0.8223 -0.7209 3803TIP3 OH267982 2.916 1.985 0.102 0.1837 0.4065 0.2612 3803TIP3 H167983 2.933 1.992 0.008 -1.1106 0.3290 0.0081 3803TIP3 H267984 2.876 1.898 0.113 -1.9783 1.3751 0.4872 3804TIP3 OH267985 5.392 11.643 9.469 0.5104 0.2472 -0.5460 3804TIP3 H167986 5.446 11.565 9.454 3.4994 1.7814 1.3289 3804TIP3 H267987 5.418 11.703 9.400 0.1358 0.5248 -0.4475 3805TIP3 OH267988 0.850 7.515 9.406 -0.3507 -0.1433 0.4763 3805TIP3 H167989 0.858 7.420 9.390 0.4184 -0.1705 0.9736 3805TIP3 H267990 0.808 7.548 9.327 -1.1854 -0.9827 0.5499 3806TIP3 OH267991 8.468 2.415 9.717 -0.4867 0.1481 -0.2367 3806TIP3 H167992 8.382 2.385 9.747 0.0366 0.7629 2.1171 3806TIP3 H267993 8.529 2.346 9.744 0.1553 1.2290 1.2679 3807TIP3 OH267994 7.232 1.613 4.168 -0.8487 0.2563 0.5925 3807TIP3 H167995 7.217 1.531 4.214 -0.1024 2.4238 5.2715 3807TIP3 H267996 7.163 1.672 4.199 0.9886 2.5039 0.7049 3808TIP3 OH267997 9.965 2.006 9.870 -0.4647 -0.2604 -0.0056 3808TIP3 H167998 10.042 1.960 9.836 -0.3733 -0.2272 0.1533 3808TIP3 H267999 9.925 2.046 9.793 -0.3727 -0.3530 -0.1021 3809TIP3 OH268000 7.420 3.893 1.451 0.0234 -0.8021 1.0210 3809TIP3 H168001 7.512 3.895 1.479 0.2973 -3.3396 0.5395 3809TIP3 H268002 7.423 3.914 1.358 -0.1048 0.6969 1.3300 3810TIP3 OH268003 11.569 0.702 8.222 0.5073 0.0198 0.0149 3810TIP3 H168004 11.585 0.793 8.198 0.7319 0.4622 1.7098 3810TIP3 H268005 11.657 0.663 8.227 0.3753 -0.5744 -1.6046 3811TIP3 OH268006 2.345 9.150 9.287 0.0576 -0.0999 -0.4144 3811TIP3 H168007 2.370 9.141 9.195 1.1646 3.0482 -0.5379 3811TIP3 H268008 2.263 9.200 9.284 0.4798 0.6478 0.3001 3812TIP3 OH268009 10.851 11.242 9.855 -0.4473 0.1034 -0.0008 3812TIP3 H168010 10.934 11.275 9.891 0.4786 -1.3236 -0.7175 3812TIP3 H268011 10.863 11.147 9.850 -0.5920 0.1324 -3.7139 3813TIP3 OH268012 3.672 7.548 8.896 0.0837 0.4840 -0.3102 3813TIP3 H168013 3.664 7.623 8.836 0.6642 0.6742 -0.1620 3813TIP3 H268014 3.663 7.586 8.983 0.1773 0.3518 -0.2430 3814TIP3 OH268015 4.839 1.347 11.515 -0.5240 0.8549 -0.5731 3814TIP3 H168016 4.905 1.295 11.560 -0.8237 -0.4909 -1.6328 3814TIP3 H268017 4.756 1.303 11.535 -0.9159 1.5489 -0.6308 3815TIP3 OH268018 10.133 3.863 12.775 0.1688 0.3513 0.4889 3815TIP3 H168019 10.140 3.943 12.826 -1.5121 0.3976 0.7037 3815TIP3 H268020 10.114 3.893 12.686 -1.7431 0.2216 0.8088 3816TIP3 OH268021 3.787 6.425 1.075 0.3842 0.4896 0.1483 3816TIP3 H168022 3.844 6.349 1.089 -0.7898 -0.2839 0.8599 3816TIP3 H268023 3.802 6.449 0.983 -0.2113 -1.4349 -0.4907 3817TIP3 OH268024 11.926 11.098 12.227 0.2613 -0.5776 -0.1489 3817TIP3 H168025 11.966 11.013 12.214 -0.6055 -1.0143 -0.0306 3817TIP3 H268026 11.832 11.082 12.220 0.1352 0.8205 -2.9190 3818TIP3 OH268027 8.092 1.631 2.381 0.1865 -0.0308 0.4907 3818TIP3 H168028 8.031 1.704 2.371 0.4918 0.0809 -0.8087 3818TIP3 H268029 8.173 1.663 2.342 1.2568 -0.0045 2.5974 3819TIP3 OH268030 7.991 3.945 10.100 0.1430 -0.6265 0.0942 3819TIP3 H168031 8.054 3.916 10.165 1.2309 -0.1822 -0.7328 3819TIP3 H268032 8.043 3.961 10.021 -1.0027 -0.2622 -0.6183 3820TIP3 OH268033 1.664 4.850 9.474 -0.6091 -0.1634 -0.1195 3820TIP3 H168034 1.693 4.938 9.499 -2.3554 0.5283 -0.3817 3820TIP3 H268035 1.690 4.794 9.547 -1.1291 0.9112 0.9203 3821TIP3 OH268036 1.343 10.333 0.186 0.0758 -0.2692 0.3311 3821TIP3 H168037 1.263 10.288 0.159 -1.4455 2.7319 -0.5774 3821TIP3 H268038 1.317 10.387 0.260 2.0565 -1.4107 1.9801 3822TIP3 OH268039 2.742 9.817 10.819 -0.0501 -0.2045 0.3538 3822TIP3 H168040 2.825 9.850 10.853 -0.1547 -0.1742 0.5809 3822TIP3 H268041 2.766 9.769 10.740 -0.0477 1.6966 -0.8599 3823TIP3 OH268042 6.291 3.352 12.468 -0.0786 -0.2557 -0.4835 3823TIP3 H168043 6.336 3.282 12.421 0.1492 0.7633 -1.8434 3823TIP3 H268044 6.224 3.308 12.520 0.3781 -1.5095 -0.9297 3824TIP3 OH268045 9.692 1.076 0.558 0.1081 0.6161 -0.0322 3824TIP3 H168046 9.605 1.114 0.567 -0.1272 0.5216 -1.6156 3824TIP3 H268047 9.691 1.032 0.473 1.4192 -0.1549 0.3133 3825TIP3 OH268048 3.101 8.491 9.622 0.0569 -0.0018 0.1219 3825TIP3 H168049 3.129 8.565 9.677 1.3878 0.2997 -0.9373 3825TIP3 H268050 3.159 8.493 9.546 -0.8594 -1.2502 -0.6539 3826TIP3 OH268051 0.988 9.993 10.336 -0.3004 0.0403 -0.8768 3826TIP3 H168052 1.016 9.922 10.394 0.1193 2.3664 1.9995 3826TIP3 H268053 1.070 10.030 10.303 -0.5303 -1.1550 -3.0251 3827TIP3 OH268054 8.893 7.836 11.023 -0.3644 0.2009 -0.4201 3827TIP3 H168055 8.831 7.798 11.085 0.6141 2.1271 1.9440 3827TIP3 H268056 8.979 7.810 11.056 0.1788 0.4053 -1.6210 3828TIP3 OH268057 4.493 11.861 8.786 -0.3654 0.1261 -0.0973 3828TIP3 H168058 4.532 11.924 8.726 -1.9407 2.1324 0.8624 3828TIP3 H268059 4.421 11.909 8.828 -1.1721 -2.0926 1.2443 3829TIP3 OH268060 8.653 8.237 9.344 -0.3326 -0.3088 0.2704 3829TIP3 H168061 8.564 8.232 9.379 -0.2584 1.0825 0.7188 3829TIP3 H268062 8.672 8.330 9.342 1.0855 -0.5898 0.0789 3830TIP3 OH268063 2.739 9.514 8.692 0.4164 -0.5489 0.0378 3830TIP3 H168064 2.675 9.449 8.719 -0.2975 0.6601 1.4474 3830TIP3 H268065 2.691 9.571 8.631 0.8013 -0.8556 -0.5661 3831TIP3 OH268066 6.263 4.249 4.236 0.2402 0.6119 -0.1222 3831TIP3 H168067 6.354 4.234 4.263 -0.5069 -1.4238 1.4836 3831TIP3 H268068 6.223 4.295 4.310 -0.7493 -1.1617 0.4912 3832TIP3 OH268069 4.826 2.688 8.635 -0.1343 0.0630 0.3668 3832TIP3 H168070 4.819 2.658 8.544 1.0957 -0.8852 0.5545 3832TIP3 H268071 4.909 2.652 8.665 -0.3898 0.6117 1.7876 3833TIP3 OH268072 11.735 7.871 11.914 -0.4754 -0.3906 -0.0583 3833TIP3 H168073 11.801 7.812 11.950 1.4361 1.4526 -0.3127 3833TIP3 H268074 11.664 7.870 11.978 -0.2718 -2.5096 0.1910 3834TIP3 OH268075 1.140 3.747 0.410 -0.7247 -0.5042 0.1308 3834TIP3 H168076 1.224 3.771 0.370 -0.6596 -1.6942 -0.4966 3834TIP3 H268077 1.074 3.783 0.350 -0.7048 0.8130 0.8495 3835TIP3 OH268078 5.981 5.549 1.769 0.5864 -0.8051 -0.1492 3835TIP3 H168079 5.910 5.610 1.788 0.2053 -1.0950 -0.6129 3835TIP3 H268080 6.055 5.580 1.820 0.3322 -0.0757 -0.2242 3836TIP3 OH268081 9.640 7.386 12.589 0.0000 0.0032 -0.4545 3836TIP3 H168082 9.642 7.307 12.643 1.6794 0.1874 -0.1809 3836TIP3 H268083 9.718 7.379 12.533 0.0604 1.3573 -0.5785 3837TIP3 OH268084 0.364 11.351 0.535 0.1619 0.7322 -0.2225 3837TIP3 H168085 0.348 11.256 0.536 0.2577 0.5643 -3.6304 3837TIP3 H268086 0.356 11.377 0.627 0.5928 -2.6255 0.9236 3838TIP3 OH268087 11.744 4.683 11.867 -0.5072 -0.2364 0.6233 3838TIP3 H168088 11.821 4.625 11.865 -0.4980 -0.2123 -0.1962 3838TIP3 H268089 11.714 4.685 11.776 -0.4907 1.0617 0.6392 3839TIP3 OH268090 6.699 7.223 1.686 0.0217 -0.7131 0.2685 3839TIP3 H168091 6.660 7.220 1.773 0.7038 1.2863 0.7012 3839TIP3 H268092 6.732 7.312 1.677 1.5457 -1.3650 -1.3545 3840TIP3 OH268093 9.425 6.718 9.456 0.2144 -0.0988 0.0881 3840TIP3 H168094 9.374 6.776 9.399 0.5892 2.4163 2.0888 3840TIP3 H268095 9.516 6.740 9.437 0.3892 -0.6154 0.3094 3841TIP3 OH268096 3.162 11.449 9.393 -0.1033 -0.1035 0.3158 3841TIP3 H168097 3.185 11.386 9.325 -0.7565 0.2064 -0.2060 3841TIP3 H268098 3.081 11.414 9.432 0.1158 -0.1352 0.7535 3842TIP3 OH268099 1.033 3.206 0.377 -0.1992 -0.4053 -0.5311 3842TIP3 H168100 0.971 3.254 0.432 -0.3933 -0.2237 -0.9058 3842TIP3 H268101 0.982 3.135 0.339 0.1110 -0.9627 0.0904 3843TIP3 OH268102 7.587 4.251 0.920 0.1480 -0.3980 -0.6371 3843TIP3 H168103 7.563 4.319 0.983 1.1625 1.5485 -2.2216 3843TIP3 H268104 7.504 4.228 0.877 -0.6321 -2.0633 1.5569 3844TIP3 OH268105 3.858 2.290 12.491 -0.2996 -0.0939 -0.3455 3844TIP3 H168106 3.845 2.366 12.435 -1.1188 -0.2659 -0.3928 3844TIP3 H268107 3.811 2.219 12.447 0.7572 -0.7289 -0.4940 3845TIP3 OH268108 4.458 7.700 12.171 0.3570 -0.7377 0.3939 3845TIP3 H168109 4.513 7.631 12.134 0.5974 -0.5303 0.3642 3845TIP3 H268110 4.497 7.781 12.139 0.2997 -0.5737 0.7418 3846TIP3 OH268111 6.901 5.210 4.621 -0.0766 0.0786 -0.0615 3846TIP3 H168112 6.812 5.175 4.633 0.5076 -0.8138 2.0390 3846TIP3 H268113 6.891 5.274 4.550 -2.0105 -1.3455 -1.2011 3847TIP3 OH268114 4.447 9.654 0.702 -0.0152 -0.1648 0.1977 3847TIP3 H168115 4.368 9.653 0.648 -0.4756 -0.1461 0.8563 3847TIP3 H268116 4.509 9.708 0.653 -0.1963 -0.6878 -0.6188 3848TIP3 OH268117 11.296 7.914 10.535 -0.2873 0.0263 -0.0306 3848TIP3 H168118 11.243 7.982 10.493 -0.0513 -0.1749 -0.6584 3848TIP3 H268119 11.386 7.936 10.511 -0.3545 -2.3238 -3.0639 3849TIP3 OH268120 11.827 11.397 1.946 0.1880 0.0093 -0.2960 3849TIP3 H168121 11.778 11.432 1.871 -0.5436 -1.3142 -0.4517 3849TIP3 H268122 11.797 11.307 1.954 -0.4915 0.3953 2.2086 3850TIP3 OH268123 3.053 2.978 1.615 0.5873 -0.2773 -0.6491 3850TIP3 H168124 3.063 2.883 1.612 2.1245 -0.1268 -1.0487 3850TIP3 H268125 3.134 3.012 1.577 0.0434 1.1984 -0.5513 3851TIP3 OH268126 9.797 5.308 0.460 -0.1344 -0.6629 -0.0769 3851TIP3 H168127 9.884 5.342 0.480 -0.4218 0.1023 -0.1208 3851TIP3 H268128 9.749 5.313 0.543 -0.7365 0.7435 -0.4835 3852TIP3 OH268129 9.290 5.337 11.031 -0.0197 0.0669 -0.4680 3852TIP3 H168130 9.229 5.308 11.099 1.9752 -0.6143 1.1228 3852TIP3 H268131 9.277 5.274 10.960 1.2738 -2.3415 1.2649 3853TIP3 OH268132 0.240 4.920 1.547 0.2432 -0.5236 -0.5690 3853TIP3 H168133 0.214 4.994 1.603 -2.2886 -1.4033 -0.4423 3853TIP3 H268134 0.243 4.957 1.459 0.8448 0.1112 -0.2959 3854TIP3 OH268135 5.807 6.458 10.412 0.1238 -0.0362 -0.2644 3854TIP3 H168136 5.764 6.459 10.327 0.0059 -1.1988 -0.2327 3854TIP3 H268137 5.743 6.499 10.471 0.1198 0.5817 -0.6919 3855TIP3 OH268138 8.589 11.552 12.316 0.2628 -0.0043 0.6496 3855TIP3 H168139 8.616 11.643 12.326 0.1710 -0.1351 2.5358 3855TIP3 H268140 8.626 11.525 12.232 1.3916 1.3976 0.6472 3856TIP3 OH268141 1.712 1.221 11.181 0.2345 0.2881 0.3853 3856TIP3 H168142 1.782 1.281 11.208 0.3156 -0.1232 1.1040 3856TIP3 H268143 1.661 1.206 11.260 -0.8568 0.8145 -0.2079 3857TIP3 OH268144 4.951 9.263 8.937 -0.3211 -0.1625 -0.3445 3857TIP3 H168145 4.907 9.202 8.878 -0.7753 -0.4510 0.2870 3857TIP3 H268146 4.936 9.349 8.898 1.4259 -0.5145 -1.9622 3858TIP3 OH268147 11.346 7.401 12.522 -0.5782 -0.1623 0.3582 3858TIP3 H168148 11.397 7.481 12.530 0.0735 -0.6555 1.4243 3858TIP3 H268149 11.260 7.422 12.560 -1.0432 0.5326 -1.0173 3859TIP3 OH268150 4.431 2.459 3.886 0.4281 0.0702 -0.6291 3859TIP3 H168151 4.456 2.532 3.829 1.5270 0.6957 0.5781 3859TIP3 H268152 4.352 2.490 3.931 0.4182 0.1778 -0.7190 3860TIP3 OH268153 2.936 0.454 1.243 -0.0082 0.6496 0.0687 3860TIP3 H168154 3.030 0.443 1.251 -0.3175 -1.4549 1.6694 3860TIP3 H268155 2.913 0.515 1.313 0.0131 0.1495 0.5122 3861TIP3 OH268156 11.181 0.707 11.505 0.2135 -0.6891 0.6885 3861TIP3 H168157 11.188 0.635 11.442 1.3439 -1.3182 1.4884 3861TIP3 H268158 11.087 0.713 11.525 -0.0756 -0.9012 -0.5473 3862TIP3 OH268159 4.598 9.112 12.377 -0.2441 0.5635 -0.0312 3862TIP3 H168160 4.684 9.103 12.337 1.0094 -1.2185 2.7620 3862TIP3 H268161 4.549 9.035 12.347 0.9220 -1.1398 2.1947 3863TIP3 OH268162 9.149 1.436 8.423 0.2363 0.2703 0.3221 3863TIP3 H168163 9.139 1.496 8.497 0.3408 0.2310 0.3686 3863TIP3 H268164 9.244 1.421 8.418 0.1391 -0.6175 0.8854 3864TIP3 OH268165 10.574 10.464 9.133 0.7421 -0.4431 0.2587 3864TIP3 H168166 10.621 10.530 9.081 -2.4357 -0.4934 -3.1530 3864TIP3 H268167 10.574 10.386 9.078 -0.7751 -1.3108 1.4023 3865TIP3 OH268168 9.200 6.957 1.891 0.3513 -0.0913 0.4591 3865TIP3 H168169 9.254 6.881 1.870 2.4170 0.6488 2.6395 3865TIP3 H268170 9.195 6.957 1.987 -2.4900 0.6440 0.3961 3866TIP3 OH268171 4.041 6.603 1.198 -0.0633 -0.0887 -0.3403 3866TIP3 H168172 4.127 6.645 1.206 0.0448 -0.3704 0.0344 3866TIP3 H268173 4.051 6.539 1.128 0.0118 -0.0649 -0.3509 3867TIP3 OH268174 8.577 4.930 2.259 0.2712 -0.2241 -0.0259 3867TIP3 H168175 8.547 4.854 2.310 0.1283 -0.5665 -0.6069 3867TIP3 H268176 8.618 4.988 2.323 -1.1262 -0.0110 0.7045 3868TIP3 OH268177 9.789 5.369 3.782 0.0541 -0.4180 1.0266 3868TIP3 H168178 9.791 5.459 3.816 -0.7455 -0.7222 1.9237 3868TIP3 H268179 9.866 5.363 3.727 -0.4537 1.1569 0.0804 3869TIP3 OH268180 9.372 1.658 2.786 0.2634 -0.0328 -0.1534 3869TIP3 H168181 9.276 1.655 2.781 0.3151 -0.4008 -1.1480 3869TIP3 H268182 9.397 1.728 2.725 0.5590 1.3936 1.5154 3870TIP3 OH268183 8.085 0.402 3.828 0.0346 0.0787 -0.1350 3870TIP3 H168184 8.141 0.418 3.752 0.1743 -0.4599 -0.1456 3870TIP3 H268185 8.003 0.369 3.791 0.6588 -1.7685 0.0074 3871TIP3 OH268186 4.760 9.376 10.601 -0.0909 0.5463 -0.2244 3871TIP3 H168187 4.842 9.326 10.603 -1.1448 -1.2688 1.3742 3871TIP3 H268188 4.718 9.351 10.519 -0.4732 -1.1001 0.4228 3872TIP3 OH268189 9.663 3.552 10.772 0.0860 -0.2581 -0.4746 3872TIP3 H168190 9.605 3.499 10.826 -0.5922 -1.4974 -2.2932 3872TIP3 H268191 9.733 3.579 10.831 -1.2217 -0.5153 1.2679 3873TIP3 OH268192 1.217 11.142 10.162 0.1004 0.2040 0.5347 3873TIP3 H168193 1.265 11.188 10.232 1.2325 1.2538 -0.8749 3873TIP3 H268194 1.175 11.212 10.113 -1.3109 -0.5842 0.5786 3874TIP3 OH268195 10.428 1.456 1.915 0.3902 0.2599 -0.1434 3874TIP3 H168196 10.368 1.381 1.911 -0.4522 0.7718 1.8518 3874TIP3 H268197 10.385 1.523 1.862 1.5621 -0.8531 -2.6659 3875TIP3 OH268198 5.273 8.100 12.424 0.3935 0.0725 -0.3081 3875TIP3 H168199 5.274 8.004 12.429 2.8691 -0.0873 -2.1245 3875TIP3 H268200 5.363 8.125 12.446 -0.3017 2.0466 0.4700 3876TIP3 OH268201 9.001 4.320 3.703 -0.6176 -0.4160 0.3190 3876TIP3 H168202 9.025 4.407 3.734 -0.6489 -0.2047 -0.2414 3876TIP3 H268203 9.065 4.300 3.635 -0.5805 -0.8490 0.4801 3877TIP3 OH268204 0.382 8.863 0.404 -0.4839 -0.0411 -0.2103 3877TIP3 H168205 0.298 8.891 0.366 -0.1777 0.5108 -0.4834 3877TIP3 H268206 0.359 8.829 0.490 -0.9673 0.2707 -0.2133 3878TIP3 OH268207 10.371 3.551 4.675 0.3870 -0.3763 -0.4825 3878TIP3 H168208 10.292 3.519 4.719 0.9703 -0.3404 0.5966 3878TIP3 H268209 10.373 3.502 4.592 -0.4954 -0.7366 -0.3047 3879TIP3 OH268210 7.435 3.757 2.612 -0.3112 0.6817 -0.1774 3879TIP3 H168211 7.373 3.725 2.677 0.7964 3.4663 2.4883 3879TIP3 H268212 7.519 3.720 2.640 -0.3047 -1.4375 -2.5923 3880TIP3 OH268213 0.854 2.759 2.493 -0.1403 -0.1751 -0.4751 3880TIP3 H168214 0.880 2.711 2.414 0.6128 1.3297 -1.1705 3880TIP3 H268215 0.879 2.850 2.476 -0.2008 0.2370 1.3951 3881TIP3 OH268216 9.033 11.873 12.690 -0.4762 -0.1723 -0.1676 3881TIP3 H168217 8.995 11.833 12.612 0.5527 -0.8429 -0.3483 3881TIP3 H268218 9.090 11.942 12.657 -0.7951 0.2039 0.0515 3882TIP3 OH268219 5.654 1.510 3.883 -0.3778 0.0511 -0.2406 3882TIP3 H168220 5.730 1.533 3.829 -1.6255 1.9447 -1.3462 3882TIP3 H268221 5.687 1.447 3.947 1.5859 -0.9011 -2.0794 3883TIP3 OH268222 9.109 11.359 0.326 0.5101 -0.5762 0.4604 3883TIP3 H168223 9.087 11.337 0.417 -0.7164 0.6864 0.4945 3883TIP3 H268224 9.024 11.362 0.281 1.1340 -1.7948 -0.9046 3884TIP3 OH268225 5.753 4.656 1.034 -0.0212 -0.1277 0.5256 3884TIP3 H168226 5.739 4.748 1.055 -1.8231 -0.6149 1.7163 3884TIP3 H268227 5.762 4.654 0.939 3.8130 1.6431 0.6670 3885TIP3 OH268228 6.669 8.348 10.045 0.3930 -0.3250 0.1107 3885TIP3 H168229 6.610 8.419 10.070 -0.7092 -0.9601 -0.6092 3885TIP3 H268230 6.642 8.325 9.956 1.2825 -1.0889 0.0319 3886TIP3 OH268231 5.106 5.472 8.476 -0.3005 -0.0799 0.7003 3886TIP3 H168232 5.143 5.469 8.388 -1.0043 -1.5510 0.4327 3886TIP3 H268233 5.181 5.458 8.534 -0.1913 -1.6904 0.2172 3887TIP3 OH268234 0.981 1.048 1.962 -0.4933 0.1176 -0.8312 3887TIP3 H168235 0.974 0.952 1.961 1.6147 -0.1661 1.7076 3887TIP3 H268236 0.973 1.073 1.870 -0.1411 -2.5794 -1.6884 3888TIP3 OH268237 7.475 7.729 0.789 0.1896 0.2410 0.2502 3888TIP3 H168238 7.528 7.649 0.780 -2.5552 -1.7117 0.2480 3888TIP3 H268239 7.385 7.698 0.789 -0.9937 3.3450 0.8661 3889TIP3 OH268240 4.897 7.434 0.102 -0.2848 -0.0745 -0.2581 3889TIP3 H168241 4.883 7.391 0.018 -0.8543 -0.6850 0.1337 3889TIP3 H268242 4.905 7.362 0.165 -0.6813 0.3787 0.3309 3890TIP3 OH268243 10.073 5.029 1.702 -0.1429 -0.1065 -0.1839 3890TIP3 H168244 10.079 5.026 1.607 0.2748 -3.3366 -0.1549 3890TIP3 H268245 10.154 4.987 1.732 0.3066 1.9003 1.6896 3891TIP3 OH268246 2.497 1.924 2.588 0.1296 0.0927 0.1408 3891TIP3 H168247 2.497 1.830 2.607 0.8482 -0.0760 -0.6316 3891TIP3 H268248 2.411 1.941 2.551 0.0815 -0.3160 0.0582 3892TIP3 OH268249 4.501 10.828 2.230 -0.1932 0.1974 -0.0993 3892TIP3 H168250 4.457 10.744 2.218 1.6266 -0.8460 0.0864 3892TIP3 H268251 4.478 10.878 2.152 -2.4076 0.0833 0.4209 3893TIP3 OH268252 0.304 0.794 3.449 -0.0257 -0.2488 -0.3421 3893TIP3 H168253 0.317 0.888 3.465 0.4402 -0.4877 0.7695 3893TIP3 H268254 0.312 0.785 3.354 1.5507 0.6079 -0.3277 3894TIP3 OH268255 11.482 8.472 11.022 0.0374 0.0238 -0.0786 3894TIP3 H168256 11.539 8.404 10.986 2.0485 2.3219 -1.5642 3894TIP3 H268257 11.498 8.469 11.116 2.6758 0.5202 -0.4276 3895TIP3 OH268258 11.208 2.740 3.616 0.2385 0.0746 0.7580 3895TIP3 H168259 11.162 2.663 3.650 0.5350 -0.0718 0.8294 3895TIP3 H268260 11.146 2.781 3.556 0.7113 -1.1978 -0.6436 3896TIP3 OH268261 9.438 9.210 9.997 -0.8975 0.0594 0.2250 3896TIP3 H168262 9.500 9.138 9.992 -0.6873 0.2360 0.3083 3896TIP3 H268263 9.352 9.167 10.007 -0.8783 -0.2007 -0.6663 3897TIP3 OH268264 3.548 2.318 3.131 0.5558 -0.6243 -0.0651 3897TIP3 H168265 3.503 2.281 3.207 -1.8958 -0.9106 -1.5661 3897TIP3 H268266 3.636 2.280 3.134 -0.7960 -4.0042 0.2964 3898TIP3 OH268267 8.409 4.714 4.651 0.4579 -0.2194 -0.0624 3898TIP3 H168268 8.433 4.638 4.703 -3.0379 0.0960 2.3897 3898TIP3 H268269 8.313 4.715 4.653 0.2701 4.7804 0.9865 3899TIP3 OH268270 9.174 9.589 1.403 0.2826 -0.4101 -0.1039 3899TIP3 H168271 9.109 9.558 1.341 1.4201 -1.8628 -0.6449 3899TIP3 H268272 9.137 9.669 1.440 -0.8149 0.0194 -2.0082 3900TIP3 OH268273 10.190 9.794 11.653 0.5273 0.0734 0.2274 3900TIP3 H168274 10.275 9.763 11.685 2.0609 2.0895 -1.6009 3900TIP3 H268275 10.163 9.860 11.716 0.1555 -0.7297 0.9351 3901TIP3 OH268276 10.911 0.113 0.520 -0.1390 0.1270 -0.0337 3901TIP3 H168277 10.978 0.092 0.456 -0.2755 0.2314 -0.2118 3901TIP3 H268278 10.934 0.061 0.597 0.2534 0.3100 -0.0267 3902TIP3 OH268279 6.796 0.112 9.572 -0.0476 0.3699 0.8125 3902TIP3 H168280 6.827 0.185 9.625 -0.2239 -0.0285 1.4712 3902TIP3 H268281 6.703 0.104 9.594 0.2665 -0.9143 1.7893 3903TIP3 OH268282 9.664 3.812 4.588 -0.6373 0.1405 -0.1229 3903TIP3 H168283 9.596 3.879 4.585 -0.1195 0.6560 -2.1365 3903TIP3 H268284 9.741 3.854 4.550 -0.6010 -1.8425 -2.5518 3904TIP3 OH268285 4.445 5.916 9.106 -0.1971 0.0733 0.1022 3904TIP3 H168286 4.372 5.970 9.076 0.3240 0.9779 0.4137 3904TIP3 H268287 4.422 5.892 9.195 -0.9864 -1.2490 -0.4288 3905TIP3 OH268288 3.426 7.264 4.571 -0.2925 -0.9295 -0.1436 3905TIP3 H168289 3.403 7.229 4.656 -0.3035 2.3305 1.3636 3905TIP3 H268290 3.512 7.226 4.551 -0.8672 -2.7306 0.6384 3906TIP3 OH268291 3.707 6.735 1.109 -0.3547 -0.5240 0.0292 3906TIP3 H168292 3.646 6.754 1.039 0.8617 -2.2065 -1.5906 3906TIP3 H268293 3.782 6.792 1.092 -1.1488 1.1280 1.6819 3907TIP3 OH268294 0.415 3.643 4.493 -0.0347 0.2466 -0.0872 3907TIP3 H168295 0.510 3.641 4.481 -0.2298 -0.9630 -1.6020 3907TIP3 H268296 0.402 3.618 4.584 1.0597 -0.3818 -0.0936 3908TIP3 OH268297 9.230 0.417 9.978 0.2160 -0.3632 0.6563 3908TIP3 H168298 9.228 0.438 9.884 -0.2655 -2.4796 0.1407 3908TIP3 H268299 9.315 0.450 10.007 -0.1371 1.4293 -0.2222 3909TIP3 OH268300 3.658 4.450 4.190 -0.7567 -0.3571 -0.1267 3909TIP3 H168301 3.712 4.372 4.198 -0.1554 -0.0780 -1.2913 3909TIP3 H268302 3.657 4.487 4.279 2.6232 0.7037 -0.3710 3910TIP3 OH268303 10.602 8.454 0.610 -0.0713 -0.3951 0.1381 3910TIP3 H168304 10.696 8.444 0.596 -0.1725 -0.1101 -0.8601 3910TIP3 H268305 10.562 8.386 0.556 -0.5039 0.9623 -1.3558 3911TIP3 OH268306 9.718 3.266 10.038 -1.0096 -0.1943 -0.0611 3911TIP3 H168307 9.724 3.359 10.058 0.1382 -0.2453 -0.1251 3911TIP3 H268308 9.768 3.223 10.107 2.7002 -0.4097 -2.5874 3912TIP3 OH268309 2.291 11.408 10.969 0.2834 0.1154 0.1075 3912TIP3 H168310 2.305 11.370 10.882 0.5136 1.5312 -0.4926 3912TIP3 H268311 2.304 11.502 10.957 0.4023 0.3283 1.6964 3913TIP3 OH268312 1.826 5.906 12.794 0.5168 -0.0617 -0.1595 3913TIP3 H168313 1.764 5.970 12.828 0.7148 -0.4249 0.9580 3913TIP3 H268314 1.776 5.825 12.788 1.0681 -0.6187 1.7453 3914TIP3 OH268315 7.834 10.872 0.420 0.3974 1.0109 0.4529 3914TIP3 H168316 7.777 10.843 0.492 0.9628 -1.3552 0.0543 3914TIP3 H268317 7.902 10.923 0.463 -0.2461 1.1248 1.3697 3915TIP3 OH268318 9.770 5.140 3.561 -0.1870 -0.2761 0.3034 3915TIP3 H168319 9.731 5.225 3.583 -0.0040 -0.0910 -0.0725 3915TIP3 H268320 9.741 5.123 3.471 -0.4293 -0.7353 0.4618 3916TIP3 OH268321 9.931 10.941 1.796 -0.0844 0.0560 -0.1152 3916TIP3 H168322 9.926 10.859 1.846 1.6623 -0.9510 -1.4242 3916TIP3 H268323 9.889 11.006 1.851 1.4093 -1.0485 2.5023 3917TIP3 OH268324 0.188 10.597 12.090 0.5667 0.0607 0.3418 3917TIP3 H168325 0.257 10.563 12.034 0.0737 -0.8883 0.2842 3917TIP3 H268326 0.155 10.520 12.136 0.4821 0.7138 1.4064 3918TIP3 OH268327 7.760 5.557 4.133 -0.3418 -0.2069 0.0204 3918TIP3 H168328 7.855 5.560 4.123 -0.2898 -1.0923 0.2197 3918TIP3 H268329 7.734 5.649 4.141 0.5595 0.0128 0.5364 3919TIP3 OH268330 9.298 10.563 3.501 -0.5066 0.9085 -0.2885 3919TIP3 H168331 9.271 10.547 3.591 0.6292 -0.7546 -0.1907 3919TIP3 H268332 9.394 10.558 3.503 -0.4912 0.0462 -1.7038 3920TIP3 OH268333 0.750 6.114 10.757 0.1590 -0.0696 0.1658 3920TIP3 H168334 0.754 6.060 10.678 -1.5675 -0.2096 0.1210 3920TIP3 H268335 0.802 6.191 10.737 -1.0090 0.3398 -1.5126 3921TIP3 OH268336 1.900 11.093 10.004 -0.2222 0.6339 0.3545 3921TIP3 H168337 1.921 11.000 9.999 -2.0434 0.1443 1.1438 3921TIP3 H268338 1.828 11.105 9.942 1.5295 2.0609 -1.5578 3922TIP3 OH268339 6.348 1.893 3.507 0.1671 0.2447 -0.3088 3922TIP3 H168340 6.270 1.864 3.460 0.9879 0.2087 -1.6994 3922TIP3 H268341 6.326 1.981 3.537 -0.2007 0.4926 -1.2527 3923TIP3 OH268342 8.229 5.581 1.046 0.0777 -0.1071 0.7136 3923TIP3 H168343 8.170 5.506 1.055 0.3342 -0.3814 0.1424 3923TIP3 H268344 8.310 5.545 1.011 0.1132 0.4705 0.1742 3924TIP3 OH268345 6.175 0.133 11.775 0.0201 0.6471 0.1802 3924TIP3 H168346 6.119 0.185 11.833 -0.5146 2.0374 -1.4823 3924TIP3 H268347 6.116 0.103 11.706 1.0914 1.2609 -1.0503 3925TIP3 OH268348 10.194 11.811 11.966 0.8075 -0.4837 0.4793 3925TIP3 H168349 10.155 11.818 11.879 -1.8617 0.4537 1.6560 3925TIP3 H268350 10.201 11.716 11.981 0.8107 -0.6545 -0.5152 3926TIP3 OH268351 7.980 11.223 10.274 -0.5055 0.3054 0.3194 3926TIP3 H168352 8.074 11.206 10.272 -0.4302 0.7985 -0.5194 3926TIP3 H268353 7.943 11.147 10.321 0.0078 -1.3069 -1.7506 3927TIP3 OH268354 5.459 8.780 1.755 0.0954 -0.3495 -0.6830 3927TIP3 H168355 5.451 8.717 1.684 -0.1190 -1.4709 0.2913 3927TIP3 H268356 5.370 8.812 1.769 -0.0193 -0.8033 -0.3441 3928TIP3 OH268357 3.999 0.287 0.094 -0.4515 0.1231 0.2431 3928TIP3 H168358 3.953 0.309 0.013 0.5909 0.8545 -0.1637 3928TIP3 H268359 3.938 0.314 0.164 -1.6704 -1.1906 -0.2582 3929TIP3 OH268360 4.752 7.679 0.518 -0.0787 -0.2787 0.3256 3929TIP3 H168361 4.677 7.657 0.463 0.6689 -1.7472 -0.1717 3929TIP3 H268362 4.784 7.762 0.483 0.7922 -1.4991 -1.9672 3930TIP3 OH268363 0.711 9.987 3.657 -0.2997 -0.2673 -0.0001 3930TIP3 H168364 0.685 9.901 3.624 -1.9488 0.1077 0.2377 3930TIP3 H268365 0.634 10.020 3.703 0.7676 0.7508 1.1357 3931TIP3 OH268366 7.705 10.093 11.856 1.5477 0.3237 0.0622 3931TIP3 H168367 7.612 10.072 11.854 0.9721 1.9601 3.2416 3931TIP3 H268368 7.749 10.009 11.862 0.2268 -0.4358 -0.4963 3932TIP3 OH268369 1.243 3.201 11.205 -0.2564 0.4916 -0.4427 3932TIP3 H168370 1.269 3.275 11.260 -1.7105 1.4949 -1.0415 3932TIP3 H268371 1.242 3.236 11.116 -0.1183 -0.4957 -0.8512 3933TIP3 OH268372 5.021 0.102 12.711 0.1792 -0.0219 0.3990 3933TIP3 H168373 4.936 0.145 12.706 1.1095 1.7294 -2.3052 3933TIP3 H268374 5.004 0.012 12.683 -0.6643 0.5545 -1.0245 3934TIP3 OH268375 7.034 7.393 10.263 0.6197 0.0057 -0.2858 3934TIP3 H168376 7.045 7.486 10.248 -0.1742 -0.0109 -1.0337 3934TIP3 H268377 6.947 7.385 10.303 1.3887 -0.2582 1.4682 3935TIP3 OH268378 1.457 1.516 8.813 -0.0917 -0.4357 0.4522 3935TIP3 H168379 1.379 1.496 8.762 0.8885 0.3151 -1.4524 3935TIP3 H268380 1.501 1.432 8.823 -1.7915 -1.1405 2.8291 3936TIP3 OH268381 3.584 2.336 0.318 -0.7332 0.3600 0.1295 3936TIP3 H168382 3.573 2.252 0.364 -2.7576 0.3858 -0.2024 3936TIP3 H268383 3.678 2.346 0.308 -0.4503 -2.5637 -1.0638 3937TIP3 OH268384 6.910 11.703 8.680 0.0835 1.1726 -0.1401 3937TIP3 H168385 7.004 11.713 8.666 0.0126 1.7888 -0.1851 3937TIP3 H268386 6.901 11.681 8.773 0.1841 2.4602 0.1884 3938TIP3 OH268387 2.178 5.807 4.570 0.0709 0.1805 -0.2394 3938TIP3 H168388 2.268 5.798 4.538 -0.2743 -1.8398 -0.8223 3938TIP3 H268389 2.173 5.750 4.647 -0.5853 0.6732 0.1008 3939TIP3 OH268390 1.940 7.693 1.197 -0.1562 -0.0327 -0.6270 3939TIP3 H168391 1.901 7.752 1.132 1.2646 1.9917 0.2469 3939TIP3 H268392 2.023 7.666 1.158 -0.1073 -0.2445 -0.3774 3940TIP3 OH268393 7.083 3.021 2.241 0.1187 0.5503 0.4327 3940TIP3 H168394 7.062 2.929 2.255 0.4205 0.8800 3.9049 3940TIP3 H268395 7.148 3.021 2.170 1.6326 -2.1291 1.6756 3941TIP3 OH268396 8.084 5.206 8.553 -0.1954 -0.7556 0.6182 3941TIP3 H168397 8.052 5.287 8.514 -0.3090 -0.8451 0.5289 3941TIP3 H268398 8.017 5.182 8.617 0.4250 -0.1046 1.5480 3942TIP3 OH268399 2.672 11.559 4.710 -0.4573 0.8578 0.3391 3942TIP3 H168400 2.710 11.590 4.792 -1.0257 -1.0737 1.4048 3942TIP3 H268401 2.667 11.464 4.721 -2.8530 0.7722 -0.9279 3943TIP3 OH268402 2.830 4.772 3.367 0.0205 0.0888 0.6407 3943TIP3 H168403 2.811 4.696 3.422 -3.8230 -1.2698 -2.1448 3943TIP3 H268404 2.775 4.842 3.401 -1.0741 -0.2587 -0.3437 3944TIP3 OH268405 4.854 7.880 0.394 -0.1217 -0.1060 0.3571 3944TIP3 H168406 4.940 7.851 0.364 0.7778 0.6277 2.0921 3944TIP3 H268407 4.852 7.974 0.375 -0.5065 -0.1035 0.3996 3945TIP3 OH268408 4.668 11.257 1.861 0.7837 -0.5487 0.0144 3945TIP3 H168409 4.699 11.270 1.771 1.3563 -0.8702 0.1615 3945TIP3 H268410 4.745 11.272 1.915 0.0913 1.2002 0.5827 3946TIP3 OH268411 4.168 2.849 8.684 -0.2032 -0.1135 0.1364 3946TIP3 H168412 4.101 2.856 8.615 0.5572 -0.0108 -0.6145 3946TIP3 H268413 4.157 2.929 8.736 -0.9250 -0.2914 0.2723 3947TIP3 OH268414 4.428 2.040 8.931 0.2529 -0.3999 -0.1562 3947TIP3 H168415 4.408 2.003 9.017 1.2684 -0.5792 0.0110 3947TIP3 H268416 4.411 1.968 8.870 2.7570 -1.3980 0.2166 3948TIP3 OH268417 5.468 4.780 10.187 0.3640 -0.8580 0.0311 3948TIP3 H168418 5.388 4.814 10.227 -0.4182 -0.6875 -1.5670 3948TIP3 H268419 5.509 4.728 10.255 -0.9021 -0.6145 1.0244 3949TIP3 OH268420 3.622 7.202 9.549 -0.3437 0.0911 -0.3279 3949TIP3 H168421 3.577 7.265 9.493 -1.0880 2.2159 2.4094 3949TIP3 H268422 3.680 7.255 9.604 0.2850 -1.8131 0.9758 3950TIP3 OH268423 8.421 3.000 12.744 0.5037 1.0374 -0.3119 3950TIP3 H168424 8.337 3.012 12.789 0.1687 0.4290 -0.7611 3950TIP3 H268425 8.403 3.027 12.654 0.5831 0.2037 -0.5852 3951TIP3 OH268426 10.818 5.948 10.627 -0.2983 -0.3963 1.0086 3951TIP3 H168427 10.769 5.959 10.708 -0.8632 3.6689 0.3525 3951TIP3 H268428 10.777 6.010 10.566 0.8644 -2.4136 -2.0279 3952TIP3 OH268429 2.689 3.575 1.326 0.5050 0.1018 0.2280 3952TIP3 H168430 2.780 3.591 1.301 1.7821 -2.8485 2.4197 3952TIP3 H268431 2.661 3.501 1.274 0.1350 -0.3994 1.1099 3953TIP3 OH268432 7.137 8.355 12.788 0.3922 -0.4863 0.4858 3953TIP3 H168433 7.200 8.293 12.751 0.1380 0.0139 -0.8107 3953TIP3 H268434 7.082 8.301 12.845 -0.0711 -1.5564 -0.9227 3954TIP3 OH268435 9.370 7.839 8.944 -0.1129 -0.3730 -0.2522 3954TIP3 H168436 9.418 7.920 8.928 0.8581 -0.9943 -0.5889 3954TIP3 H268437 9.295 7.865 8.999 0.8111 0.5602 0.6042 3955TIP3 OH268438 4.254 5.217 12.155 -0.1977 -0.1097 0.0937 3955TIP3 H168439 4.326 5.223 12.092 -1.0566 0.3228 -0.8722 3955TIP3 H268440 4.284 5.151 12.219 0.8079 -0.3454 -0.5944 3956TIP3 OH268441 4.752 4.464 11.148 -0.1196 -0.2354 -0.0942 3956TIP3 H168442 4.769 4.444 11.056 -0.7704 0.1900 -0.3113 3956TIP3 H268443 4.771 4.383 11.194 -0.0326 -0.5246 -0.6304 3957TIP3 OH268444 4.423 0.862 0.107 0.2213 -0.2611 -0.2439 3957TIP3 H168445 4.369 0.789 0.137 0.5700 -0.3115 0.2782 3957TIP3 H268446 4.368 0.940 0.123 0.1461 -0.3444 -0.0964 3958TIP3 OH268447 5.531 6.845 9.655 0.3823 0.2848 -0.2029 3958TIP3 H168448 5.599 6.860 9.589 0.6348 0.8716 0.1759 3958TIP3 H268449 5.462 6.799 9.609 0.7026 0.3841 -0.7931 3959TIP3 OH268450 1.403 6.589 2.842 -0.1092 -0.1672 -0.4027 3959TIP3 H168451 1.474 6.653 2.831 -0.0955 -0.2052 -0.5347 3959TIP3 H268452 1.423 6.546 2.925 -1.5073 1.7457 1.0012 3960TIP3 OH268453 9.594 3.751 3.135 0.6384 0.5661 0.3036 3960TIP3 H168454 9.645 3.784 3.061 0.3718 0.0963 -0.0967 3960TIP3 H268455 9.581 3.828 3.191 -1.3252 1.5644 -1.3762 3961TIP3 OH268456 7.497 9.221 9.590 -0.0708 0.7361 0.3941 3961TIP3 H168457 7.417 9.172 9.610 0.2165 -0.0727 -0.4092 3961TIP3 H268458 7.524 9.189 9.504 0.2326 2.1761 -0.0640 3962TIP3 OH268459 6.581 7.550 10.153 -0.0951 -0.7857 -0.0936 3962TIP3 H168460 6.619 7.607 10.220 -0.5685 1.4764 -1.6144 3962TIP3 H268461 6.489 7.576 10.150 0.0933 -0.1541 -2.1710 3963TIP3 OH268462 9.813 9.280 3.973 -0.1858 0.0404 0.0325 3963TIP3 H168463 9.835 9.278 4.067 -0.1531 -0.2535 0.0179 3963TIP3 H268464 9.888 9.240 3.930 -0.6899 -0.8614 -0.0266 3964TIP3 OH268465 11.066 1.741 9.948 0.0494 -0.4864 -0.2167 3964TIP3 H168466 11.016 1.694 10.015 -1.3383 -0.2384 -1.0526 3964TIP3 H268467 11.046 1.833 9.963 -0.8642 -0.4678 -1.4099 3965TIP3 OH268468 0.028 6.812 3.375 -0.1095 0.2788 -0.6109 3965TIP3 H168469 0.063 6.901 3.379 -0.3675 0.3869 -0.7779 3965TIP3 H268470 -0.066 6.823 3.365 0.0849 0.0611 -4.0662 3966TIP3 OH268471 11.798 6.370 4.158 -0.8864 -0.1911 -0.3338 3966TIP3 H168472 11.862 6.421 4.207 0.3691 -1.7195 -0.2690 3966TIP3 H268473 11.723 6.361 4.217 -0.3735 0.0109 0.3558 3967TIP3 OH268474 4.002 8.046 11.104 -0.3961 0.0495 -0.7779 3967TIP3 H168475 4.072 8.014 11.047 -0.8537 -0.8778 -0.8274 3967TIP3 H268476 3.934 8.076 11.045 0.1875 1.5420 -0.7429 3968TIP3 OH268477 3.394 0.089 12.769 -0.4471 -0.1441 -0.2651 3968TIP3 H168478 3.365 0.005 12.804 -0.0694 -0.3287 -0.3809 3968TIP3 H268479 3.442 0.129 12.841 1.5991 -1.1565 -0.9467 3969TIP3 OH268480 0.573 4.220 1.210 -0.1085 0.0569 0.2918 3969TIP3 H168481 0.651 4.272 1.232 0.4334 -0.2133 -0.9159 3969TIP3 H268482 0.606 4.148 1.156 -1.3494 0.7956 -1.5649 3970TIP3 OH268483 10.504 11.770 4.240 -0.0727 -0.8173 0.0488 3970TIP3 H168484 10.593 11.771 4.204 -1.4900 0.4388 -3.9109 3970TIP3 H268485 10.465 11.691 4.204 -0.8962 -0.8432 0.9614 3971TIP3 OH268486 7.774 1.191 9.936 -0.2637 0.0704 0.3449 3971TIP3 H168487 7.793 1.167 9.845 -1.1966 1.7687 -0.3468 3971TIP3 H268488 7.715 1.122 9.967 1.3249 -1.4031 0.2334 3972TIP3 OH268489 11.506 6.825 12.209 -0.3180 -0.0447 0.2281 3972TIP3 H168490 11.520 6.786 12.295 1.5554 -0.5062 -0.2463 3972TIP3 H268491 11.508 6.751 12.148 0.0506 0.4394 -0.3672 3973TIP3 OH268492 5.332 0.560 2.289 -0.0640 0.0312 0.0730 3973TIP3 H168493 5.301 0.648 2.267 -0.9292 -0.1262 0.6031 3973TIP3 H268494 5.355 0.566 2.382 0.0502 -0.2625 0.0652 3974TIP3 OH268495 3.292 10.295 1.497 0.0220 0.5397 -0.2541 3974TIP3 H168496 3.212 10.242 1.496 0.4563 -0.1278 -0.2205 3974TIP3 H268497 3.305 10.317 1.589 0.6359 -0.5483 -0.0571 3975TIP3 OH268498 1.108 10.969 0.427 0.4225 -0.6871 0.0212 3975TIP3 H168499 1.104 11.023 0.505 0.0397 -2.1015 1.0223 3975TIP3 H268500 1.199 10.938 0.424 -0.1807 -2.8454 1.5336 3976TIP3 OH268501 8.067 5.328 11.007 0.5199 -0.0655 -0.4987 3976TIP3 H168502 8.108 5.408 10.973 -0.3493 -0.0746 -1.6248 3976TIP3 H268503 8.075 5.336 11.102 1.0446 1.0324 -0.6088 3977TIP3 OH268504 6.056 4.471 3.248 0.0206 -0.4502 0.2958 3977TIP3 H168505 5.982 4.426 3.208 0.0803 0.2048 -0.5686 3977TIP3 H268506 6.123 4.402 3.257 0.0890 -0.5745 -0.9572 3978TIP3 OH268507 9.523 2.142 1.044 -0.3825 -0.4368 -0.4951 3978TIP3 H168508 9.556 2.229 1.065 0.3263 -0.8359 0.0552 3978TIP3 H268509 9.428 2.149 1.057 -0.4700 0.5350 -1.4832 3979TIP3 OH268510 7.548 2.335 4.013 -0.5746 0.3571 -0.2754 3979TIP3 H168511 7.582 2.253 3.976 -1.1293 0.3152 -0.7099 3979TIP3 H268512 7.503 2.309 4.094 1.7269 0.6011 1.1628 3980TIP3 OH268513 5.578 9.343 11.275 -0.2442 -0.3604 0.1915 3980TIP3 H168514 5.636 9.275 11.239 1.1027 0.5382 0.5888 3980TIP3 H268515 5.612 9.425 11.239 -0.9475 0.2434 0.8784 3981TIP3 OH268516 7.050 7.288 1.201 -0.5425 -0.2464 -0.4967 3981TIP3 H168517 7.111 7.305 1.129 0.7490 0.2029 0.6722 3981TIP3 H268518 7.073 7.200 1.231 -0.4214 -0.0513 -0.0109 3982TIP3 OH268519 9.450 9.665 12.279 -0.2276 -0.2403 -0.5415 3982TIP3 H168520 9.516 9.723 12.242 -1.7391 1.6751 -0.4156 3982TIP3 H268521 9.486 9.639 12.364 1.1268 -0.7115 -1.2418 3983TIP3 OH268522 4.318 9.119 10.077 -0.7963 -0.0060 -0.2220 3983TIP3 H168523 4.256 9.072 10.132 -1.6754 0.9077 -0.3950 3983TIP3 H268524 4.294 9.095 9.987 -0.2198 -0.4584 -0.2620 3984TIP3 OH268525 7.349 4.653 9.028 0.0263 0.1369 -0.2391 3984TIP3 H168526 7.374 4.611 8.945 -0.9474 0.5498 -0.7639 3984TIP3 H268527 7.318 4.581 9.083 0.3698 -0.0987 -0.3515 3985TIP3 OH268528 1.536 9.003 1.578 1.0926 0.0213 0.4800 3985TIP3 H168529 1.498 9.069 1.636 0.7530 0.6143 -0.3884 3985TIP3 H268530 1.620 9.040 1.551 0.2857 0.7941 -1.1274 3986TIP3 OH268531 6.826 5.076 11.359 -0.1916 0.1532 -0.3883 3986TIP3 H168532 6.913 5.101 11.329 -0.2786 2.7111 1.1774 3986TIP3 H268533 6.769 5.096 11.285 0.2847 0.8528 -0.5865 3987TIP3 OH268534 11.664 4.786 3.159 0.2644 0.0799 0.0512 3987TIP3 H168535 11.623 4.871 3.142 1.6505 0.5983 -0.7777 3987TIP3 H268536 11.758 4.803 3.155 0.5857 -1.1874 1.4490 3988TIP3 OH268537 9.216 11.572 8.272 -0.9879 -0.3762 0.5702 3988TIP3 H168538 9.130 11.530 8.264 -1.3008 0.3461 0.0510 3988TIP3 H268539 9.204 11.636 8.342 -0.2573 -1.7416 2.0026 3989TIP3 OH268540 6.778 10.579 4.226 0.4340 0.2018 0.0091 3989TIP3 H168541 6.790 10.521 4.301 -1.8462 -0.4908 -0.0665 3989TIP3 H268542 6.752 10.663 4.265 1.1856 0.4244 0.0393 3990TIP3 OH268543 11.190 9.915 11.507 -0.3307 -0.0597 0.0118 3990TIP3 H168544 11.264 9.855 11.517 0.5475 1.0230 0.2285 3990TIP3 H268545 11.125 9.865 11.457 1.7361 -0.0864 -2.8932 3991TIP3 OH268546 9.862 2.583 0.791 0.6648 0.2506 -0.2042 3991TIP3 H168547 9.818 2.571 0.707 0.1730 -1.2234 0.2396 3991TIP3 H268548 9.904 2.499 0.809 1.2931 0.7458 0.7343 3992TIP3 OH268549 10.169 3.395 10.042 0.5414 0.3132 -0.2890 3992TIP3 H168550 10.153 3.301 10.032 1.2600 0.3220 -1.9404 3992TIP3 H268551 10.264 3.403 10.048 0.8186 1.0770 -3.5074 3993TIP3 OH268552 0.449 1.240 8.681 -0.5498 -0.1994 0.2441 3993TIP3 H168553 0.426 1.148 8.692 2.8374 -1.1252 1.0091 3993TIP3 H268554 0.458 1.251 8.586 0.5651 -1.1765 0.2082 3994TIP3 OH268555 5.368 3.748 10.616 0.0534 1.1249 -0.0028 3994TIP3 H168556 5.370 3.684 10.687 2.6731 -1.6047 -2.2831 3994TIP3 H268557 5.275 3.755 10.593 -0.5221 -0.3509 1.6373 3995TIP3 OH268558 0.499 8.258 9.882 0.0051 0.7346 -0.1529 3995TIP3 H168559 0.406 8.254 9.908 -0.2658 -1.8861 -1.1718 3995TIP3 H268560 0.498 8.303 9.798 -0.1218 2.1352 0.5806 3996TIP3 OH268561 6.820 4.847 9.502 -0.5453 0.1744 -0.8124 3996TIP3 H168562 6.840 4.786 9.573 1.0786 -0.5962 -1.8691 3996TIP3 H268563 6.756 4.907 9.539 2.7786 2.0515 2.4820 3997TIP3 OH268564 9.328 11.053 2.654 -0.2388 0.2762 -0.1867 3997TIP3 H168565 9.256 11.010 2.608 -0.1513 -1.7663 1.4415 3997TIP3 H268566 9.317 11.026 2.746 0.8682 2.3895 0.6293 3998TIP3 OH268567 9.187 2.100 3.618 -0.7572 -0.5176 0.3063 3998TIP3 H168568 9.189 2.133 3.528 0.8465 -3.5145 -0.8951 3998TIP3 H268569 9.099 2.065 3.630 -0.4629 -1.6887 -0.7868 3999TIP3 OH268570 0.870 3.138 4.355 -0.0763 -0.2821 -0.5582 3999TIP3 H168571 0.846 3.230 4.371 0.0863 0.1132 -2.4036 3999TIP3 H268572 0.824 3.090 4.423 1.0171 1.2788 1.4052 4000TIP3 OH268573 1.172 3.838 1.790 0.2748 0.1251 0.2882 4000TIP3 H168574 1.153 3.890 1.868 -1.4703 -2.0479 1.4414 4000TIP3 H268575 1.265 3.851 1.775 0.1172 2.7854 1.0254 4001TIP3 OH268576 7.812 9.992 8.612 -0.3037 -0.3615 0.7128 4001TIP3 H168577 7.833 9.919 8.553 -1.1319 0.4658 -0.6516 4001TIP3 H268578 7.732 9.964 8.657 -1.6311 0.3715 -1.0939 4002TIP3 OH268579 1.624 2.081 2.975 -0.0716 0.2680 -0.4216 4002TIP3 H168580 1.564 2.012 3.005 -0.4517 1.2486 1.1678 4002TIP3 H268581 1.708 2.058 3.016 -0.1288 0.5861 -0.1251 4003TIP3 OH268582 3.735 11.619 8.873 0.6370 0.4081 0.6136 4003TIP3 H168583 3.758 11.650 8.785 0.2053 -0.4673 0.1704 4003TIP3 H268584 3.694 11.533 8.857 0.3364 0.3528 1.6526 4004TIP3 OH268585 3.277 10.512 11.367 -0.1031 0.1316 -0.4246 4004TIP3 H168586 3.356 10.459 11.366 0.3450 0.7335 1.1795 4004TIP3 H268587 3.278 10.557 11.283 1.2443 0.1214 -0.4358 4005TIP3 OH268588 0.808 4.075 9.137 0.1959 0.8193 -0.2643 4005TIP3 H168589 0.753 4.140 9.179 -0.6783 0.3011 -0.5923 4005TIP3 H268590 0.825 4.109 9.049 -0.4438 0.5122 -0.5125 4006TIP3 OH268591 10.184 9.199 10.214 -0.1675 -0.4532 -0.6650 4006TIP3 H168592 10.126 9.150 10.155 -0.7112 0.0081 -0.5291 4006TIP3 H268593 10.147 9.184 10.301 -0.2031 0.0032 -0.5988 4007TIP3 OH268594 1.969 11.191 11.218 0.0264 0.0580 -0.2268 4007TIP3 H168595 2.021 11.268 11.195 1.0623 -0.2091 1.0702 4007TIP3 H268596 1.977 11.185 11.314 -0.0303 -1.6714 -0.3071 4008TIP3 OH268597 3.334 3.825 9.442 -0.1282 0.0930 0.0323 4008TIP3 H168598 3.296 3.900 9.396 -0.2888 -0.4348 -0.7128 4008TIP3 H268599 3.263 3.793 9.498 -0.9312 -1.0719 -1.5719 4009TIP3 OH268600 3.684 7.065 11.436 -0.0440 0.6305 0.1463 4009TIP3 H168601 3.649 7.151 11.460 0.5795 1.2237 -1.0230 4009TIP3 H268602 3.615 7.026 11.382 -0.3639 0.3447 0.7477 4010TIP3 OH268603 5.929 4.373 10.151 0.0869 0.4169 0.0007 4010TIP3 H168604 5.890 4.459 10.138 -0.4828 0.0115 -1.0644 4010TIP3 H268605 5.895 4.343 10.235 -0.4374 0.8529 -0.0534 4011TIP3 OH268606 2.259 11.425 2.121 0.5244 -0.0886 0.3613 4011TIP3 H168607 2.350 11.395 2.125 0.4672 -0.3792 -0.2872 4011TIP3 H268608 2.243 11.438 2.027 -0.7386 -2.0771 0.2451 4012TIP3 OH268609 2.086 1.864 9.693 0.3964 -0.5505 0.2328 4012TIP3 H168610 2.073 1.858 9.788 0.7923 -1.8007 0.2368 4012TIP3 H268611 2.176 1.834 9.680 0.9469 1.2971 -0.3923 4013TIP3 OH268612 1.548 4.395 0.205 -0.2516 0.2159 -0.1590 4013TIP3 H168613 1.501 4.323 0.248 0.9056 -0.5655 -0.1366 4013TIP3 H268614 1.521 4.474 0.252 -1.8644 -0.1406 -0.4489 4014TIP3 OH268615 10.845 4.533 3.939 0.6382 -1.1142 0.3972 4014TIP3 H168616 10.920 4.550 3.882 2.1122 2.4911 3.0484 4014TIP3 H268617 10.872 4.459 3.992 1.5292 -1.0454 0.0569 4015TIP3 OH268618 7.974 6.671 0.828 -0.2294 -0.6840 -0.6478 4015TIP3 H168619 8.061 6.655 0.790 -0.4131 -1.1019 -0.8957 4015TIP3 H268620 7.986 6.750 0.881 -0.1070 0.2521 -2.0234 4016TIP3 OH268621 4.130 7.591 8.990 -0.0392 -0.0409 -0.6037 4016TIP3 H168622 4.203 7.632 8.943 0.5187 -1.0214 -0.6099 4016TIP3 H268623 4.097 7.660 9.047 -1.1660 1.4282 -2.8559 4017TIP3 OH268624 0.227 1.972 0.885 -0.4497 -0.4131 0.0304 4017TIP3 H168625 0.195 1.958 0.796 -1.2252 -1.1718 0.4186 4017TIP3 H268626 0.250 1.885 0.916 -1.2723 -0.3133 0.9696 4018TIP3 OH268627 7.051 0.829 12.597 0.2779 -0.2714 -0.2591 4018TIP3 H168628 7.041 0.848 12.503 0.1782 -1.0584 -0.4195 4018TIP3 H268629 7.130 0.875 12.623 -0.4729 1.1484 -0.3855 4019TIP3 OH268630 3.866 8.062 1.767 -0.2021 0.0034 -0.1511 4019TIP3 H168631 3.877 7.982 1.820 -0.7083 0.0779 0.0832 4019TIP3 H268632 3.786 8.102 1.802 0.5434 1.0995 0.3583 4020TIP3 OH268633 9.814 10.453 9.813 0.0794 -0.2416 -0.2364 4020TIP3 H168634 9.891 10.397 9.799 -0.5246 -1.4239 0.9368 4020TIP3 H268635 9.741 10.391 9.820 -0.8456 0.8053 -0.4434 4021TIP3 OH268636 1.354 4.040 8.652 0.3039 -0.2118 0.2599 4021TIP3 H168637 1.377 4.132 8.659 1.9238 -0.6021 0.5165 4021TIP3 H268638 1.366 4.019 8.559 -0.3353 -0.1099 0.1490 4022TIP3 OH268639 7.851 8.228 12.636 -0.4535 -0.3974 0.7779 4022TIP3 H168640 7.820 8.319 12.630 0.4559 -0.1276 -0.2572 4022TIP3 H268641 7.772 8.175 12.629 -0.8863 0.3040 0.2248 4023TIP3 OH268642 4.939 11.843 3.138 0.0949 -0.3079 0.3711 4023TIP3 H168643 4.967 11.875 3.052 -1.1678 0.4160 0.2095 4023TIP3 H268644 4.861 11.791 3.119 0.1810 -0.6792 1.0168 4024TIP3 OH268645 11.183 9.644 7.645 -0.3929 -0.3095 0.5274 4024TIP3 H168646 11.089 9.641 7.664 -0.0602 -0.4336 2.3432 4024TIP3 H268647 11.205 9.737 7.647 -0.0822 -0.3812 2.4952 4025TIP3 OH268648 0.562 6.652 1.870 -0.5649 0.4303 -0.0185 4025TIP3 H168649 0.638 6.689 1.914 0.9240 -3.3647 1.0521 4025TIP3 H268650 0.589 6.642 1.778 -0.0754 -0.0839 0.1757 4026TIP3 OH268651 8.277 1.050 12.519 0.0204 -0.4837 0.1142 4026TIP3 H168652 8.348 1.114 12.521 1.3368 -1.7977 -1.6253 4026TIP3 H268653 8.247 1.044 12.610 1.8263 0.4532 0.8099 4027TIP3 OH268654 7.735 1.322 11.560 -0.4512 0.2343 -0.6380 4027TIP3 H168655 7.761 1.241 11.603 -2.2347 -1.4325 -2.4928 4027TIP3 H268656 7.787 1.325 11.480 1.5836 2.4149 0.6444 4028TIP3 OH268657 4.011 1.980 3.813 -0.2539 0.7834 0.0919 4028TIP3 H168658 4.086 2.038 3.829 0.8765 -0.3598 -0.8011 4028TIP3 H268659 4.049 1.892 3.815 -2.1030 -0.0514 2.5306 4029TIP3 OH268660 5.701 3.805 0.922 -0.2728 0.1624 -0.7763 4029TIP3 H168661 5.659 3.754 0.991 0.1460 -1.9293 -1.9765 4029TIP3 H268662 5.639 3.876 0.903 -1.1985 -0.2799 0.4875 4030TIP3 OH268663 10.203 5.971 11.106 -0.0155 -0.4578 0.4021 4030TIP3 H168664 10.205 5.996 11.013 0.9268 -0.1700 0.4840 4030TIP3 H268665 10.120 5.925 11.117 -1.0136 1.1413 -0.1500 4031TIP3 OH268666 1.319 8.660 11.482 0.1274 0.3977 0.7448 4031TIP3 H168667 1.342 8.618 11.565 0.6487 -1.3084 -0.2083 4031TIP3 H268668 1.388 8.633 11.422 -0.0767 1.8553 -0.1841 4032TIP3 OH268669 5.771 0.589 10.815 0.3257 -0.3252 -0.5153 4032TIP3 H168670 5.708 0.629 10.875 0.5301 1.4806 -1.4406 4032TIP3 H268671 5.738 0.500 10.801 0.3211 -0.8523 2.2968 4033TIP3 OH268672 0.680 4.522 0.184 -0.3225 -0.9142 -0.3475 4033TIP3 H168673 0.626 4.454 0.143 -0.2812 0.2585 -2.4488 4033TIP3 H268674 0.749 4.473 0.229 -2.0452 -2.3659 0.8739 4034TIP3 OH268675 11.090 11.024 3.630 0.3192 -0.5373 0.6632 4034TIP3 H168676 11.160 11.088 3.637 0.0290 -0.1568 0.1433 4034TIP3 H268677 11.132 10.941 3.653 2.0167 -1.0411 -3.4760 4035TIP3 OH268678 8.682 10.635 10.292 0.1617 0.1209 -0.1398 4035TIP3 H168679 8.732 10.708 10.255 0.5549 0.0921 0.3369 4035TIP3 H268680 8.722 10.618 10.377 0.1986 -0.7814 -0.3263 4036TIP3 OH268681 9.294 4.011 9.435 -0.3196 -0.3896 0.1606 4036TIP3 H168682 9.348 4.060 9.499 1.7760 -0.0646 -1.7200 4036TIP3 H268683 9.249 3.945 9.488 1.3892 -0.2036 1.9967 4037TIP3 OH268684 1.825 4.503 1.134 -0.0269 -0.2778 0.5147 4037TIP3 H168685 1.866 4.432 1.085 0.6371 0.1691 0.4147 4037TIP3 H268686 1.860 4.495 1.223 2.8079 1.9748 -0.2521 4038TIP3 OH268687 11.675 6.512 2.274 -0.6525 0.6708 -0.0903 4038TIP3 H168688 11.705 6.529 2.185 -3.2090 1.7408 -0.8498 4038TIP3 H268689 11.699 6.592 2.323 0.9863 -0.0227 0.3171 4039TIP3 OH268690 7.988 11.282 1.787 0.1699 0.2094 -0.1253 4039TIP3 H168691 8.038 11.201 1.791 0.5924 0.5105 1.8856 4039TIP3 H268692 8.037 11.338 1.727 1.2805 -0.1569 0.4095 4040TIP3 OH268693 1.886 7.998 3.450 -0.2810 -0.0996 -0.1617 4040TIP3 H168694 1.866 8.014 3.357 -2.0748 1.9826 0.4863 4040TIP3 H268695 1.840 7.917 3.470 -0.5909 -0.1156 -0.8821 4041TIP3 OH268696 4.843 2.452 10.490 0.4128 -0.0415 -0.1588 4041TIP3 H168697 4.902 2.402 10.435 0.6897 -0.7926 0.8038 4041TIP3 H268698 4.888 2.535 10.504 0.3658 0.1362 -0.9930 4042TIP3 OH268699 10.994 1.215 12.608 -0.1360 0.1578 -0.1390 4042TIP3 H168700 11.007 1.244 12.518 -2.0860 0.9061 -0.2190 4042TIP3 H268701 10.905 1.241 12.630 -0.7761 -2.5717 1.0326 4043TIP3 OH268702 1.047 0.823 11.975 -0.4584 -0.0005 0.3198 4043TIP3 H168703 0.952 0.835 11.980 -0.5782 -0.5640 -0.4212 4043TIP3 H268704 1.059 0.749 11.915 0.4660 0.3033 0.1119 4044TIP3 OH268705 4.379 1.019 10.600 -0.6441 -0.0108 -0.3458 4044TIP3 H168706 4.446 1.004 10.667 -0.6593 1.2617 -0.0139 4044TIP3 H268707 4.361 0.933 10.563 0.8536 -0.4440 -0.1216 4045TIP3 OH268708 3.209 2.339 12.500 -0.1027 0.1832 0.2888 4045TIP3 H168709 3.201 2.424 12.457 0.3471 -0.2392 -0.6529 4045TIP3 H268710 3.140 2.339 12.566 -1.0251 0.7277 -0.6442 4046TIP3 OH268711 1.170 5.915 8.910 -0.8683 0.4557 -0.0064 4046TIP3 H168712 1.203 5.980 8.847 0.0173 0.9730 0.9531 4046TIP3 H268713 1.088 5.884 8.872 -1.1136 1.8584 -0.6817 4047TIP3 OH268714 2.756 5.271 2.895 -0.0801 0.3925 0.3511 4047TIP3 H168715 2.707 5.314 2.825 -0.6045 -2.8686 -1.4913 4047TIP3 H268716 2.848 5.285 2.873 -0.2360 -1.0909 -1.4239 4048TIP3 OH268717 2.072 4.699 9.547 0.1845 0.5531 -0.0632 4048TIP3 H168718 1.988 4.698 9.501 -0.6494 1.0720 1.3914 4048TIP3 H268719 2.055 4.653 9.629 1.7613 -0.7282 -0.4146 4049TIP3 OH268720 10.825 5.171 3.489 -0.1916 -0.0730 -0.1769 4049TIP3 H168721 10.894 5.211 3.542 -0.0784 -0.2444 -0.1939 4049TIP3 H268722 10.743 5.202 3.528 -0.2781 -3.5529 2.8455 4050TIP3 OH268723 4.909 0.599 8.535 0.1497 0.4180 0.2307 4050TIP3 H168724 4.877 0.609 8.445 2.0354 2.3406 -0.3001 4050TIP3 H268725 4.829 0.598 8.588 -0.9862 -0.1877 -1.4003 4051TIP3 OH268726 6.947 5.207 0.323 0.4514 0.3060 -0.6502 4051TIP3 H168727 6.983 5.295 0.313 -1.4525 1.2944 0.7667 4051TIP3 H268728 6.889 5.196 0.247 -2.5392 2.0044 1.2122 4052TIP3 OH268729 10.512 11.266 12.058 0.1436 0.0731 -0.3355 4052TIP3 H168730 10.420 11.290 12.069 0.2314 0.0999 0.3990 4052TIP3 H268731 10.510 11.177 12.024 -0.1768 0.8337 -2.4675 4053TIP3 OH268732 2.970 7.738 2.759 0.4544 0.1208 0.2646 4053TIP3 H168733 3.000 7.720 2.848 0.1911 -2.4634 -0.0796 4053TIP3 H268734 2.902 7.805 2.769 0.6526 0.1119 1.9607 4054TIP3 OH268735 0.526 0.007 2.122 -0.6297 0.2152 -0.1727 4054TIP3 H168736 0.597 0.070 2.114 -0.1816 -0.3519 -0.7717 4054TIP3 H268737 0.536 -0.050 2.046 -0.1053 -1.4943 1.1200 4055TIP3 OH268738 3.320 7.022 1.546 0.2376 0.1793 0.4302 4055TIP3 H168739 3.403 6.980 1.522 -0.1483 -0.8536 0.8642 4055TIP3 H268740 3.314 7.098 1.488 0.2634 -1.1683 -1.4077 4056TIP3 OH268741 10.256 0.480 10.334 0.6836 0.0433 0.0176 4056TIP3 H168742 10.291 0.422 10.266 0.3984 -0.2717 0.1397 4056TIP3 H268743 10.204 0.544 10.286 -0.0963 -0.5951 -0.0139 4057TIP3 OH268744 0.404 5.116 3.257 -0.5276 0.1004 -0.3191 4057TIP3 H168745 0.355 5.034 3.262 -0.6862 0.1974 -0.2561 4057TIP3 H268746 0.345 5.177 3.212 -0.3553 0.1394 -0.4930 4058TIP3 OH268747 7.472 8.235 4.743 0.1519 -0.1608 -0.0166 4058TIP3 H168748 7.409 8.163 4.754 0.5843 -0.5885 -0.2743 4058TIP3 H268749 7.479 8.275 4.829 -1.4959 0.7680 -0.2653 4059TIP3 OH268750 4.782 6.779 10.173 -0.2353 0.5278 -0.0797 4059TIP3 H168751 4.774 6.856 10.116 1.0487 0.7151 -0.0270 4059TIP3 H268752 4.866 6.740 10.151 1.2014 1.6178 2.8313 4060TIP3 OH268753 11.681 8.283 1.832 0.2225 -0.7430 0.1080 4060TIP3 H168754 11.591 8.295 1.863 0.2233 -0.6973 0.0920 4060TIP3 H268755 11.675 8.290 1.737 -0.0108 -2.2404 -0.0242 4061TIP3 OH268756 3.583 10.131 9.439 0.3072 0.5660 -0.0378 4061TIP3 H168757 3.605 10.073 9.366 1.0022 -0.1965 0.7574 4061TIP3 H268758 3.537 10.205 9.398 -1.8894 -1.1862 -0.9291 4062TIP3 OH268759 6.776 11.883 0.669 -0.3948 -0.3051 1.0288 4062TIP3 H168760 6.791 11.865 0.576 -1.0105 -0.3871 0.9418 4062TIP3 H268761 6.863 11.895 0.706 -0.2073 1.6161 0.0682 4063TIP3 OH268762 10.258 1.637 8.689 0.1711 0.0679 0.3231 4063TIP3 H168763 10.197 1.565 8.672 0.8998 -0.3495 -0.6424 4063TIP3 H268764 10.222 1.711 8.639 0.0438 0.0395 0.3730 4064TIP3 OH268765 10.295 0.304 10.566 0.6019 -0.0781 -0.5674 4064TIP3 H168766 10.251 0.363 10.505 -2.1874 -2.0957 -0.6838 4064TIP3 H268767 10.377 0.281 10.522 0.2241 1.1372 -1.9764 4065TIP3 OH268768 8.360 9.402 8.645 -0.4339 0.1662 0.0470 4065TIP3 H168769 8.326 9.324 8.689 0.2064 -1.2931 -1.9121 4065TIP3 H268770 8.454 9.397 8.659 -0.3873 0.5709 -0.1341 4066TIP3 OH268771 11.257 2.493 0.947 0.0114 -0.5552 0.0956 4066TIP3 H168772 11.180 2.542 0.975 1.2301 0.6583 1.4655 4066TIP3 H268773 11.321 2.505 1.017 1.8881 -0.4955 -1.5154 4067TIP3 OH268774 4.981 3.199 10.872 -0.2340 0.0138 0.0446 4067TIP3 H168775 4.893 3.205 10.910 -0.0890 1.7495 0.2232 4067TIP3 H268776 4.996 3.286 10.834 2.4756 0.7879 2.5111 4068TIP3 OH268777 8.175 5.182 1.824 0.3463 0.3031 -0.3762 4068TIP3 H168778 8.230 5.113 1.786 0.6841 1.0524 -1.2814 4068TIP3 H268779 8.092 5.138 1.843 1.0424 -0.7013 0.4610 4069TIP3 OH268780 2.000 11.815 0.845 0.3384 -0.2740 -0.1056 4069TIP3 H168781 1.966 11.815 0.934 -0.3300 0.6862 -0.3479 4069TIP3 H268782 2.092 11.789 0.855 -0.2717 -2.3098 0.6067 4070TIP3 OH268783 5.677 3.932 3.077 0.3193 -0.5417 0.1331 4070TIP3 H168784 5.720 3.889 3.151 -0.4689 -1.2465 0.2002 4070TIP3 H268785 5.679 3.867 3.007 0.2454 -0.2155 -0.1752 4071TIP3 OH268786 1.429 9.246 10.683 0.5830 0.0387 0.5787 4071TIP3 H168787 1.446 9.155 10.705 -0.4766 -0.2835 0.1649 4071TIP3 H268788 1.382 9.242 10.599 1.0686 1.0010 0.2447 4072TIP3 OH268789 10.299 6.207 1.938 0.3212 -0.0772 -0.3365 4072TIP3 H168790 10.276 6.269 2.008 1.4633 -0.4329 0.3806 4072TIP3 H268791 10.390 6.183 1.956 -0.2539 -2.3913 -0.2590 4073TIP3 OH268792 2.635 10.931 4.070 -0.1092 -0.7286 -0.3213 4073TIP3 H168793 2.645 10.837 4.058 0.6002 -0.8163 0.8087 4073TIP3 H268794 2.674 10.949 4.156 0.1536 0.6576 -0.6987 4074TIP3 OH268795 11.111 8.190 8.791 0.1419 -0.3918 0.4256 4074TIP3 H168796 11.123 8.278 8.754 -3.5381 -0.0430 -0.3585 4074TIP3 H268797 11.140 8.131 8.722 1.6879 0.1832 0.5558 4075TIP3 OH268798 1.047 3.403 0.110 0.0206 -0.4932 -0.2852 4075TIP3 H168799 0.972 3.363 0.067 -0.4838 -0.8228 0.8612 4075TIP3 H268800 1.016 3.424 0.198 0.9935 0.2315 -0.0933 4076TIP3 OH268801 2.471 4.784 0.889 -0.6414 -0.3366 -0.4488 4076TIP3 H168802 2.441 4.852 0.829 0.3528 -0.0545 -0.6558 4076TIP3 H268803 2.515 4.721 0.832 -1.4566 -1.1083 -0.2452 4077TIP3 OH268804 11.014 3.738 9.564 -0.3127 0.2551 -0.1686 4077TIP3 H168805 10.992 3.819 9.609 -2.9859 -0.5619 0.2385 4077TIP3 H268806 11.050 3.682 9.632 -1.3501 0.1085 0.2858 4078TIP3 OH268807 7.348 4.134 9.432 -0.1468 0.4299 -0.3990 4078TIP3 H168808 7.426 4.173 9.391 -0.2282 0.3841 -0.6001 4078TIP3 H268809 7.383 4.076 9.500 0.0264 -0.0873 -0.9165 4079TIP3 OH268810 3.156 9.729 3.436 -0.3077 -0.1104 -0.3099 4079TIP3 H168811 3.223 9.796 3.428 0.2292 -0.5739 0.2275 4079TIP3 H268812 3.076 9.777 3.457 -0.0627 0.4088 -0.5556 4080TIP3 OH268813 8.109 11.430 9.371 -0.3294 -0.1262 0.3967 4080TIP3 H168814 8.106 11.362 9.303 -1.3849 -0.9251 1.2006 4080TIP3 H268815 8.018 11.456 9.382 0.1796 2.5523 -0.9305 4081TIP3 OH268816 7.007 5.714 10.529 0.2962 0.1699 0.5888 4081TIP3 H168817 6.992 5.787 10.470 -2.6245 1.5488 2.7475 4081TIP3 H268818 7.097 5.726 10.560 1.0907 0.7085 -1.7244 4082TIP3 OH268819 8.874 9.493 9.586 -0.4630 0.0970 0.8772 4082TIP3 H168820 8.934 9.444 9.642 0.1233 0.5955 0.7138 4082TIP3 H268821 8.839 9.562 9.642 -0.7334 -0.0806 0.9237 4083TIP3 OH268822 2.609 10.972 12.649 -0.1417 -0.2739 -0.1756 4083TIP3 H168823 2.605 11.017 12.565 -2.9946 1.0108 0.5366 4083TIP3 H268824 2.703 10.964 12.668 0.5468 2.6953 -1.7624 4084TIP3 OH268825 9.658 10.695 2.872 0.1441 -0.0813 0.5493 4084TIP3 H168826 9.701 10.716 2.790 -0.6899 -1.3355 -0.2467 4084TIP3 H268827 9.690 10.761 2.934 0.5354 1.0896 -0.8445 4085TIP3 OH268828 7.275 5.023 2.090 0.0003 0.0049 -0.1951 4085TIP3 H168829 7.256 5.002 1.999 1.7315 -1.7529 -0.2337 4085TIP3 H268830 7.290 5.117 2.091 -0.4894 0.1149 -1.6395 4086TIP3 OH268831 8.970 5.660 4.299 -0.3449 0.5466 -0.3297 4086TIP3 H168832 8.895 5.654 4.241 -1.1366 0.6152 0.6540 4086TIP3 H268833 8.939 5.623 4.382 0.8193 0.2424 -0.0066 4087TIP3 OH268834 9.586 6.534 3.724 -0.8447 -0.0421 -0.3173 4087TIP3 H168835 9.610 6.617 3.683 0.5686 -0.6381 -0.7559 4087TIP3 H268836 9.631 6.535 3.808 2.0585 -1.7310 -1.6838 4088TIP3 OH268837 5.850 9.602 3.179 0.0029 -0.0124 -0.2577 4088TIP3 H168838 5.784 9.636 3.118 -0.0020 -0.9230 -0.7826 4088TIP3 H268839 5.800 9.571 3.254 -0.2591 -1.2225 -0.8938 4089TIP3 OH268840 5.861 8.123 1.123 0.1151 -0.1028 -0.6296 4089TIP3 H168841 5.768 8.131 1.146 0.3026 0.5179 -0.0640 4089TIP3 H268842 5.896 8.212 1.133 1.4928 -0.8653 2.3373 4090TIP3 OH268843 2.314 6.238 3.686 0.6008 -0.0859 0.5352 4090TIP3 H168844 2.387 6.185 3.654 0.9847 0.5820 0.2738 4090TIP3 H268845 2.350 6.327 3.690 0.2915 -0.0168 2.0003 4091TIP3 OH268846 7.814 10.144 3.535 -0.4906 -0.1786 -0.1591 4091TIP3 H168847 7.814 10.078 3.605 0.8254 0.2499 0.2775 4091TIP3 H268848 7.866 10.104 3.465 -1.6724 -0.5384 -0.8473 4092TIP3 OH268849 10.918 5.481 0.941 -0.2083 -0.0026 0.0787 4092TIP3 H168850 10.837 5.477 0.889 -0.1808 -1.1124 0.1004 4092TIP3 H268851 10.891 5.451 1.028 0.2341 -0.4196 0.0744 4093TIP3 OH268852 0.125 7.373 9.321 -0.4148 -0.3275 -0.2092 4093TIP3 H168853 0.032 7.354 9.308 -0.5789 0.1037 0.3075 4093TIP3 H268854 0.129 7.468 9.331 -0.2349 -0.5482 2.2357 4094TIP3 OH268855 2.230 1.095 1.108 -0.3022 0.0223 0.4702 4094TIP3 H168856 2.314 1.050 1.106 -0.1773 0.2441 0.7861 4094TIP3 H268857 2.183 1.061 1.031 0.4985 0.7182 -0.3559 4095TIP3 OH268858 7.370 0.666 3.365 -0.1563 0.5540 0.1221 4095TIP3 H168859 7.418 0.731 3.314 0.2984 0.0944 -0.0489 4095TIP3 H268860 7.426 0.588 3.363 -0.1313 0.5270 1.3267 4096TIP3 OH268861 11.393 6.445 7.863 -0.2137 0.1747 0.2660 4096TIP3 H168862 11.317 6.445 7.922 1.8305 -2.7182 3.2539 4096TIP3 H268863 11.395 6.356 7.827 1.2806 0.4501 -0.3784 4097TIP3 OH268864 10.779 11.349 11.314 0.0620 0.0741 -0.4607 4097TIP3 H168865 10.826 11.306 11.242 -0.6146 -0.7552 -0.4311 4097TIP3 H268866 10.826 11.431 11.328 0.6713 -0.1086 -1.3321 4098TIP3 OH268867 0.368 10.777 10.823 -0.6715 -0.0841 -0.3949 4098TIP3 H168868 0.292 10.789 10.766 -0.5444 -0.1046 -0.5689 4098TIP3 H268869 0.385 10.865 10.858 -1.7701 -0.3550 0.9229 4099TIP3 OH268870 4.138 2.866 11.407 0.5326 0.8096 0.1685 4099TIP3 H168871 4.118 2.793 11.466 -0.0958 0.1389 -0.8444 4099TIP3 H268872 4.108 2.944 11.455 0.0885 0.2876 0.7645 4100TIP3 OH268873 1.745 6.340 10.343 -0.3036 -0.3771 0.2089 4100TIP3 H168874 1.650 6.349 10.335 -0.4711 -1.7738 0.5057 4100TIP3 H268875 1.758 6.300 10.429 0.3079 -3.3781 -1.1490 4101TIP3 OH268876 7.834 0.968 11.037 -0.0528 -0.7494 -0.1195 4101TIP3 H168877 7.849 1.054 10.996 0.1346 -0.9117 -0.3937 4101TIP3 H268878 7.771 0.925 10.979 -0.6750 -0.5375 0.3839 4102TIP3 OH268879 8.930 11.794 12.450 -0.4484 -0.9120 0.5418 4102TIP3 H168880 8.906 11.724 12.390 0.2798 -0.0404 -0.8131 4102TIP3 H268881 8.853 11.851 12.452 -0.8587 -1.4771 1.2661 4103TIP3 OH268882 6.462 1.031 11.735 0.0722 -0.0849 -0.2335 4103TIP3 H168883 6.441 1.005 11.645 -0.4616 -0.9207 0.1215 4103TIP3 H268884 6.377 1.035 11.779 0.2545 1.0467 0.0625 4104TIP3 OH268885 10.988 3.081 4.343 -0.2883 -0.2105 0.2800 4104TIP3 H168886 11.022 3.145 4.406 0.6899 -0.0603 -0.3635 4104TIP3 H268887 11.063 3.025 4.324 -0.8806 -0.9539 0.1051 4105TIP3 OH268888 10.411 7.933 9.047 0.2969 0.0473 0.3159 4105TIP3 H168889 10.462 7.998 9.096 -0.1632 -0.2987 1.2665 4105TIP3 H268890 10.325 7.934 9.087 -0.1597 -0.0926 -0.6397 4106TIP3 OH268891 7.790 1.550 3.888 -0.2197 0.0160 -0.2853 4106TIP3 H168892 7.745 1.634 3.875 -1.9828 -0.9682 -0.8785 4106TIP3 H268893 7.871 1.573 3.933 0.4176 2.2897 -2.3961 4107TIP3 OH268894 11.156 7.327 10.938 0.0547 -0.3825 0.2437 4107TIP3 H168895 11.201 7.263 10.992 -0.5458 -2.1718 -1.2624 4107TIP3 H268896 11.111 7.275 10.871 0.0518 1.6363 -1.4493 4108TIP3 OH268897 5.552 2.350 0.589 0.1654 -0.0390 -0.4894 4108TIP3 H168898 5.579 2.362 0.498 -0.7948 2.1189 -0.5625 4108TIP3 H268899 5.503 2.430 0.610 -2.5622 -1.8994 0.8654 4109TIP3 OH268900 6.461 5.388 12.218 0.2514 -0.6608 -0.2899 4109TIP3 H168901 6.427 5.323 12.280 0.1518 0.9661 1.4635 4109TIP3 H268902 6.468 5.468 12.270 -0.7638 1.0602 -2.6426 4110TIP3 OH268903 10.830 2.495 4.638 -0.8279 -0.7971 0.6668 4110TIP3 H168904 10.871 2.415 4.671 2.8499 0.5787 -0.0178 4110TIP3 H268905 10.766 2.518 4.706 -0.2136 -2.9684 2.1059 4111TIP3 OH268906 5.219 3.079 0.740 -0.0867 0.1466 -0.2857 4111TIP3 H168907 5.194 3.043 0.825 0.2162 -1.1203 -0.7074 4111TIP3 H268908 5.138 3.078 0.689 0.0754 -0.6964 -0.5427 4112TIP3 OH268909 2.435 4.889 12.130 -0.2894 0.0417 -0.1244 4112TIP3 H168910 2.440 4.795 12.147 -0.9511 -0.3223 -1.7145 4112TIP3 H268911 2.357 4.898 12.074 0.6540 1.3102 -1.2811 4113TIP3 OH268912 1.894 7.459 4.259 -0.1708 0.0635 -0.2190 4113TIP3 H168913 1.829 7.416 4.204 -0.8771 0.0161 0.6306 4113TIP3 H268914 1.979 7.429 4.225 -0.5985 -0.2236 -1.0522 4114TIP3 OH268915 0.485 10.099 12.133 -0.0160 0.2135 -0.5855 4114TIP3 H168916 0.419 10.071 12.070 0.2118 -0.5806 -0.4772 4114TIP3 H268917 0.444 10.086 12.219 0.1220 0.1239 -0.5321 4115TIP3 OH268918 0.685 6.535 4.471 0.1100 0.2014 0.1951 4115TIP3 H168919 0.765 6.483 4.478 1.2512 1.9219 0.5664 4115TIP3 H268920 0.679 6.581 4.554 -1.6894 -0.4292 0.4486 4116TIP3 OH268921 11.590 5.066 11.846 0.3867 0.2070 -0.6317 4116TIP3 H168922 11.590 5.161 11.860 1.0289 -0.1691 2.8356 4116TIP3 H268923 11.670 5.035 11.889 -0.8863 -2.0877 0.2884 4117TIP3 OH268924 9.784 7.794 9.323 -0.5389 0.6478 -0.6726 4117TIP3 H168925 9.846 7.832 9.261 -0.5832 1.7884 -0.0468 4117TIP3 H268926 9.825 7.806 9.409 -1.6404 1.4931 -0.2421 4118TIP3 OH268927 11.909 11.283 2.702 0.5060 -0.5166 -0.0959 4118TIP3 H168928 11.828 11.333 2.714 0.5371 -0.7857 1.4296 4118TIP3 H268929 11.944 11.314 2.619 -1.0607 -0.2571 -0.6932 4119TIP3 OH268930 7.868 8.319 1.265 -0.1198 0.0290 0.1642 4119TIP3 H168931 7.932 8.288 1.329 1.3812 -0.6160 -1.5527 4119TIP3 H268932 7.912 8.390 1.219 -1.1180 0.4040 -0.2516 4120TIP3 OH268933 9.396 10.498 1.975 -0.2134 0.0469 0.9305 4120TIP3 H168934 9.324 10.499 1.912 1.3158 2.3805 -1.0045 4120TIP3 H268935 9.361 10.542 2.053 -0.8700 1.3706 -0.0700 4121TIP3 OH268936 1.070 5.094 9.118 -0.6191 0.1811 0.0675 4121TIP3 H168937 0.981 5.126 9.133 -0.6560 0.3401 -0.4631 4121TIP3 H268938 1.095 5.132 9.033 -1.4982 -2.9176 -1.7592 4122TIP3 OH268939 5.140 10.957 12.068 0.1068 -0.0091 -0.1602 4122TIP3 H168940 5.157 11.045 12.034 -0.0961 -0.0121 -0.2767 4122TIP3 H268941 5.052 10.936 12.036 0.9665 -1.1225 -1.9684 4123TIP3 OH268942 5.289 10.344 10.742 -0.3294 -0.0322 -0.4234 4123TIP3 H168943 5.279 10.320 10.649 1.7468 0.0788 -0.7159 4123TIP3 H268944 5.340 10.424 10.741 2.2302 -1.5029 0.8314 4124TIP3 OH268945 2.379 3.927 9.085 -0.5200 -0.5365 0.5716 4124TIP3 H168946 2.466 3.948 9.117 -0.4403 -0.9727 0.6484 4124TIP3 H268947 2.338 4.012 9.068 0.7553 -0.3015 -1.7640 4125TIP3 OH268948 4.196 4.026 2.588 0.1066 -0.6046 0.7069 4125TIP3 H168949 4.164 4.114 2.608 -1.5978 -1.3652 1.5544 4125TIP3 H268950 4.288 4.028 2.614 -0.0036 0.8089 1.0880 4126TIP3 OH268951 10.990 8.091 11.912 0.1826 -0.3149 -0.2757 4126TIP3 H168952 11.011 8.086 11.819 0.1524 0.5226 -0.3354 4126TIP3 H268953 11.055 8.036 11.954 0.9674 0.2818 -0.6876 4127TIP3 OH268954 5.956 0.769 8.395 -0.3298 -0.1750 0.2490 4127TIP3 H168955 5.927 0.752 8.306 0.2895 0.0088 0.0017 4127TIP3 H268956 5.999 0.688 8.423 1.9879 0.6383 -0.6719 4128TIP3 OH268957 1.635 8.418 2.671 -0.4287 -0.5107 -0.5078 4128TIP3 H168958 1.586 8.413 2.589 1.4829 -0.4652 -1.7251 4128TIP3 H268959 1.608 8.340 2.720 0.5081 -2.1552 -2.4637 4129TIP3 OH268960 0.124 8.207 3.805 0.5574 0.3110 -0.2977 4129TIP3 H168961 0.163 8.274 3.862 0.4513 -0.4377 0.6822 4129TIP3 H268962 0.078 8.149 3.866 1.2735 -1.0871 -1.0599 4130TIP3 OH268963 9.977 2.501 1.630 -0.7132 -0.4112 0.5027 4130TIP3 H168964 10.012 2.575 1.580 -2.6495 -0.5652 -1.2255 4130TIP3 H268965 9.882 2.514 1.628 -0.9637 -1.2241 2.9829 4131TIP3 OH268966 6.521 2.773 3.054 -0.0050 0.2560 -0.1088 4131TIP3 H168967 6.615 2.762 3.071 -0.0152 1.1145 0.5711 4131TIP3 H268968 6.495 2.691 3.012 1.1908 0.2933 -0.9743 4132TIP3 OH268969 7.124 8.755 4.052 -0.0483 0.0576 0.3265 4132TIP3 H168970 7.055 8.752 3.987 -1.2627 -2.0360 1.6098 4132TIP3 H268971 7.082 8.728 4.134 1.8757 0.5781 1.5716 4133TIP3 OH268972 4.788 8.081 11.901 0.5463 0.4104 -0.0912 4133TIP3 H168973 4.809 8.015 11.835 -1.5824 -0.3941 -0.0587 4133TIP3 H268974 4.717 8.132 11.861 0.0064 0.6387 1.1234 4134TIP3 OH268975 1.312 9.797 9.602 -0.3492 -0.0341 -0.3530 4134TIP3 H168976 1.237 9.781 9.660 0.2547 0.8015 0.6974 4134TIP3 H268977 1.291 9.880 9.559 0.2070 0.5158 0.3942 4135TIP3 OH268978 7.870 2.890 1.863 0.3881 0.1815 0.9372 4135TIP3 H168979 7.853 2.949 1.936 -1.8000 -1.1173 1.5495 4135TIP3 H268980 7.848 2.940 1.785 -0.4580 0.5211 1.3885 4136TIP3 OH268981 4.360 11.139 4.843 -0.1521 0.7453 -0.5321 4136TIP3 H168982 4.395 11.168 4.927 0.8835 1.6395 -1.2447 4136TIP3 H268983 4.437 11.131 4.786 -0.8068 -0.0682 -1.3386 4137TIP3 OH268984 8.675 8.970 2.985 -0.6094 0.2041 0.4930 4137TIP3 H168985 8.739 8.920 2.936 -0.1776 1.9964 -0.8579 4137TIP3 H268986 8.597 8.971 2.929 -0.4266 1.4646 0.2239 4138TIP3 OH268987 2.577 5.093 12.529 -0.0873 -0.2124 -0.1731 4138TIP3 H168988 2.623 5.016 12.494 1.3737 1.1212 -1.2946 4138TIP3 H268989 2.644 5.161 12.533 -0.7284 0.3992 3.1091 4139TIP3 OH268990 8.303 6.476 12.638 -0.2303 0.4083 -0.3713 4139TIP3 H168991 8.306 6.523 12.721 -2.1563 -1.8490 1.0984 4139TIP3 H268992 8.335 6.389 12.658 -2.2990 -0.6984 -1.5347 4140TIP3 OH268993 8.185 2.574 11.078 -0.4402 0.8332 -0.4220 4140TIP3 H168994 8.143 2.491 11.099 -0.1581 0.8748 0.3483 4140TIP3 H268995 8.135 2.639 11.129 0.1267 0.9649 -0.0181 4141TIP3 OH268996 11.432 10.283 12.166 -0.1944 -0.0614 -0.2573 4141TIP3 H168997 11.517 10.304 12.206 -0.3327 1.9945 -0.9446 4141TIP3 H268998 11.455 10.238 12.085 0.1963 -0.4468 0.0589 4142TIP3 OH268999 10.406 1.042 12.007 0.2704 0.3164 0.3269 4142TIP3 H169000 10.479 1.073 12.061 2.7346 -0.4437 -2.3151 4142TIP3 H269001 10.427 1.072 11.919 -3.0737 0.6918 -0.4961 4143TIP3 OH269002 9.353 5.562 1.693 0.6946 0.1800 0.4458 4143TIP3 H169003 9.431 5.533 1.646 0.7908 0.4361 0.4429 4143TIP3 H269004 9.374 5.652 1.721 0.9237 -0.2121 1.5990 4144TIP3 OH269005 1.321 10.021 4.298 -0.1337 -0.0807 -0.0760 4144TIP3 H169006 1.326 9.933 4.335 0.7486 -0.5453 -1.2540 4144TIP3 H269007 1.279 10.073 4.366 0.8978 -1.0283 1.3315 4145TIP3 OH269008 1.809 6.703 12.134 0.0039 -0.5275 0.1725 4145TIP3 H169009 1.841 6.693 12.045 -1.1172 0.6911 -0.3964 4145TIP3 H269010 1.865 6.646 12.186 3.0183 1.3940 -0.7499 4146TIP3 OH269011 9.949 9.585 12.329 -0.0712 -0.4473 -0.6571 4146TIP3 H169012 9.896 9.662 12.351 2.3987 2.0020 -2.5832 4146TIP3 H269013 9.983 9.555 12.414 -1.0870 0.5842 0.1537 4147TIP3 OH269014 4.510 8.781 1.738 0.3664 -0.2951 0.3186 4147TIP3 H169015 4.588 8.726 1.742 -0.0028 -0.9381 -0.7453 4147TIP3 H269016 4.486 8.781 1.645 -1.3792 -0.8131 0.7249 4148TIP3 OH269017 9.199 8.748 2.977 0.0808 -0.2014 -0.3877 4148TIP3 H169018 9.152 8.828 2.957 0.6645 0.3174 0.2532 4148TIP3 H269019 9.154 8.680 2.927 -2.8042 -0.1771 1.9383 4149TIP3 OH269020 1.062 1.753 11.042 0.5707 -0.3915 0.1710 4149TIP3 H169021 1.130 1.728 10.980 0.0391 -0.8342 -0.2435 4149TIP3 H269022 1.103 1.741 11.128 0.9824 -0.7692 -0.0715 4150TIP3 OH269023 2.319 7.880 8.139 -0.2615 0.5698 0.3262 4150TIP3 H169024 2.338 7.860 8.047 -0.9008 2.7696 -0.3476 4150TIP3 H269025 2.226 7.859 8.149 0.0040 -0.4982 0.7622 4151TIP3 OH269026 8.445 11.905 8.003 0.6922 -0.0753 -1.1488 4151TIP3 H169027 8.351 11.886 8.000 -0.0528 2.4902 1.1962 4151TIP3 H269028 8.470 11.918 7.911 -1.2231 -0.8687 -1.8289 4152TIP3 OH269029 5.334 11.303 8.777 -0.6801 -0.3865 0.5127 4152TIP3 H169030 5.265 11.292 8.712 -0.6547 0.4837 0.3274 4152TIP3 H269031 5.295 11.270 8.859 -1.9164 1.5259 0.7644 4153TIP3 OH269032 9.378 10.329 10.906 0.0271 -0.1564 0.6957 4153TIP3 H169033 9.317 10.275 10.957 -0.9200 2.2068 2.2468 4153TIP3 H269034 9.458 10.329 10.958 0.3966 -0.8873 0.1466 4154TIP3 OH269035 6.295 11.611 4.670 0.1227 -0.3099 0.6901 4154TIP3 H169036 6.358 11.639 4.603 1.4564 -0.4167 1.8554 4154TIP3 H269037 6.209 11.627 4.630 0.8047 2.5192 0.1010 4155TIP3 OH269038 6.889 2.825 3.696 0.1256 -0.7566 -0.5857 4155TIP3 H169039 6.819 2.798 3.636 -1.6367 0.2105 0.9361 4155TIP3 H269040 6.913 2.744 3.741 -0.6082 -0.9652 -0.5485 4156TIP3 OH269041 7.233 8.087 3.334 0.4861 0.2120 -0.3466 4156TIP3 H169042 7.144 8.062 3.308 0.1651 0.5953 0.3619 4156TIP3 H269043 7.224 8.115 3.425 1.9351 -3.2127 1.0368 4157TIP3 OH269044 8.948 5.998 3.805 -0.0028 -0.2080 -0.2143 4157TIP3 H169045 8.884 5.929 3.787 -1.0398 0.5457 0.4688 4157TIP3 H269046 8.941 6.013 3.900 -0.3864 1.3841 -0.4743 4158TIP3 OH269047 7.615 0.761 0.895 -0.0802 0.8002 0.2913 4158TIP3 H169048 7.647 0.838 0.943 -0.6937 -0.7733 3.4767 4158TIP3 H269049 7.523 0.754 0.921 -0.0110 -1.0410 0.1199 4159TIP3 OH269050 5.474 3.417 8.787 -0.3695 0.2930 0.0633 4159TIP3 H169051 5.499 3.509 8.796 0.7204 0.0738 -0.5043 4159TIP3 H269052 5.440 3.392 8.873 -0.9797 1.3119 0.1209 4160TIP3 OH269053 2.650 0.410 8.729 0.3782 -0.6119 -0.1525 4160TIP3 H169054 2.736 0.442 8.701 -0.1545 0.9982 -0.0852 4160TIP3 H269055 2.634 0.334 8.674 0.3870 1.0835 -2.7055 4161TIP3 OH269056 0.417 0.351 2.734 -1.1682 -0.0690 0.3321 4161TIP3 H169057 0.365 0.299 2.672 -0.2272 0.2174 -0.7464 4161TIP3 H269058 0.416 0.440 2.697 1.8068 -0.4504 -0.9841 4162TIP3 OH269059 2.932 11.322 2.755 0.2151 -0.2288 0.1726 4162TIP3 H169060 2.886 11.242 2.729 0.8020 -0.0845 -1.4653 4162TIP3 H269061 2.973 11.353 2.674 0.4573 1.4349 0.8882 4163TIP3 OH269062 7.402 0.804 11.227 0.3298 -0.0747 -0.0843 4163TIP3 H169063 7.488 0.763 11.218 0.0274 -0.4885 -1.3170 4163TIP3 H269064 7.403 0.877 11.165 -0.0837 0.1337 0.1430 4164TIP3 OH269065 8.646 3.744 3.297 0.4015 0.0385 0.2862 4164TIP3 H169066 8.689 3.794 3.229 -0.2208 -0.1978 -0.2953 4164TIP3 H269067 8.655 3.652 3.269 -1.3139 0.0363 -0.3812 4165TIP3 OH269068 4.723 7.015 1.157 -0.2028 1.1821 0.4904 4165TIP3 H169069 4.663 6.996 1.229 1.0746 0.0916 1.3185 4165TIP3 H269070 4.712 7.108 1.140 -0.4626 1.4770 2.1518 4166TIP3 OH269071 8.408 9.541 0.242 0.8211 -0.3261 -0.1844 4166TIP3 H169072 8.477 9.568 0.181 1.6593 -1.5651 0.1737 4166TIP3 H269073 8.452 9.483 0.304 -0.3158 -0.2200 0.7479 4167TIP3 OH269074 8.352 4.747 1.364 -0.1321 -0.1224 -0.2585 4167TIP3 H169075 8.387 4.737 1.276 1.2915 1.3962 0.0868 4167TIP3 H269076 8.275 4.690 1.366 1.5628 -2.6533 -1.4642 4168TIP3 OH269077 1.367 9.099 3.657 0.9740 0.2072 0.1831 4168TIP3 H169078 1.447 9.045 3.661 0.4165 -0.7810 -1.2456 4168TIP3 H269079 1.345 9.115 3.749 2.1218 -0.5557 0.6214 4169TIP3 OH269080 8.363 10.537 10.968 0.6026 0.2018 0.4987 4169TIP3 H169081 8.279 10.496 10.990 0.7002 0.2204 0.9154 4169TIP3 H269082 8.365 10.538 10.872 -0.6390 1.7863 0.4606 4170TIP3 OH269083 1.097 6.660 0.577 0.7113 -0.0196 -0.7574 4170TIP3 H169084 1.070 6.582 0.528 0.1543 -2.1512 2.5917 4170TIP3 H269085 1.023 6.679 0.635 2.6690 -0.1928 2.0129 4171TIP3 OH269086 1.114 3.320 8.836 -0.5477 -0.1291 -0.2718 4171TIP3 H169087 1.110 3.403 8.788 -2.7621 -1.2021 -2.1407 4171TIP3 H269088 1.030 3.314 8.880 0.1580 -0.7537 1.0465 4172TIP3 OH269089 10.456 7.789 12.530 0.5913 0.7010 -0.1117 4172TIP3 H169090 10.544 7.806 12.496 0.4420 -0.9547 -1.4564 4172TIP3 H269091 10.466 7.712 12.586 0.1286 1.0411 0.4584 4173TIP3 OH269092 1.140 1.431 2.292 -0.4561 0.0699 0.4427 4173TIP3 H169093 1.076 1.364 2.317 -2.0938 1.5032 0.2935 4173TIP3 H269094 1.185 1.393 2.216 -0.7652 -1.1779 0.8535 4174TIP3 OH269095 3.003 8.461 2.428 0.4390 0.0402 -0.3540 4174TIP3 H169096 3.024 8.371 2.450 -0.7325 -0.1967 -0.1308 4174TIP3 H269097 3.054 8.479 2.349 -0.1289 -1.1927 -1.0407 4175TIP3 OH269098 8.287 4.563 4.439 0.6519 -0.3003 -0.1845 4175TIP3 H169099 8.317 4.504 4.370 -0.3298 -1.3564 0.2452 4175TIP3 H269100 8.367 4.591 4.484 1.1494 -1.2143 -0.4807 4176TIP3 OH269101 3.403 1.796 11.367 -0.0748 0.3255 0.0401 4176TIP3 H169102 3.388 1.803 11.461 -2.0595 -0.6358 -0.1636 4176TIP3 H269103 3.332 1.846 11.327 0.1908 -0.0708 -0.9701 4177TIP3 OH269104 3.327 7.344 9.035 -0.5251 -0.8888 0.6264 4177TIP3 H169105 3.417 7.343 9.067 -0.2781 0.1080 -0.0131 4177TIP3 H269106 3.320 7.425 8.986 -0.9702 -2.1759 -1.5854 4178TIP3 OH269107 5.699 10.925 1.121 -0.4103 -0.1061 0.2113 4178TIP3 H169108 5.604 10.911 1.127 -0.3970 -0.0042 0.6421 4178TIP3 H269109 5.710 11.019 1.132 -0.1839 -0.2293 1.0914 4179TIP3 OH269110 7.920 11.789 9.634 0.1547 -0.1063 -0.5240 4179TIP3 H169111 7.872 11.707 9.635 -1.5510 0.8451 -0.5111 4179TIP3 H269112 7.853 11.857 9.638 1.5373 1.3044 0.7188 4180TIP3 OH269113 9.838 2.606 3.749 -0.1147 0.3751 -0.2538 4180TIP3 H169114 9.780 2.678 3.773 -0.8789 -0.3769 0.1605 4180TIP3 H269115 9.808 2.579 3.662 -0.6487 -0.2650 0.1202 4181TIP3 OH269116 8.740 9.015 4.398 0.4192 -0.2662 -0.2524 4181TIP3 H169117 8.739 8.920 4.404 2.8066 -0.3347 -0.0785 4181TIP3 H269118 8.658 9.043 4.440 0.1731 -2.1962 0.6494 4182TIP3 OH269119 6.434 10.193 11.392 -0.2564 -0.2583 0.2885 4182TIP3 H169120 6.473 10.107 11.407 0.4778 -0.0046 -0.0918 4182TIP3 H269121 6.362 10.198 11.454 -0.9813 -1.5659 -0.4145 4183TIP3 OH269122 5.180 6.731 12.268 -0.5797 -0.3758 0.4027 4183TIP3 H169123 5.251 6.703 12.326 2.4550 2.6315 -1.4608 4183TIP3 H269124 5.210 6.708 12.180 -1.6566 1.4215 -0.4928 4184TIP3 OH269125 6.394 1.345 8.861 0.2887 -0.3583 0.0984 4184TIP3 H169126 6.484 1.313 8.852 0.8485 0.9910 0.5725 4184TIP3 H269127 6.402 1.440 8.853 -1.0472 -0.1862 0.5475 4185TIP3 OH269128 3.217 0.039 5.103 -0.3143 0.3871 -0.3280 4185TIP3 H169129 3.256 0.110 5.053 -1.0905 1.1711 0.1461 4185TIP3 H269130 3.262 0.041 5.188 -1.8302 1.7975 0.5071 4186TIP3 OH269131 2.853 7.233 8.629 -0.0473 0.6012 0.0157 4186TIP3 H169132 2.823 7.143 8.637 -0.8581 0.7332 -1.3457 4186TIP3 H269133 2.853 7.266 8.719 -1.8955 -0.0795 0.3025 4187TIP3 OH269134 4.342 5.951 11.686 0.2252 0.3935 0.0937 4187TIP3 H169135 4.314 5.915 11.602 -0.1862 -0.2206 0.4855 4187TIP3 H269136 4.426 5.909 11.704 -0.4755 -0.7673 0.7753 4188TIP3 OH269137 11.421 5.363 10.520 0.3353 0.2526 -0.0387 4188TIP3 H169138 11.327 5.367 10.500 0.3505 0.3250 -0.0962 4188TIP3 H269139 11.439 5.446 10.564 0.5230 0.5615 -0.6872 4189TIP3 OH269140 1.557 8.672 10.736 0.2738 -0.0564 0.1487 4189TIP3 H169141 1.622 8.738 10.758 -1.7252 2.7452 -1.6631 4189TIP3 H269142 1.574 8.651 10.645 -0.6073 -0.1912 0.0068 4190TIP3 OH269143 6.514 1.154 1.914 0.4076 0.0985 -0.3566 4190TIP3 H169144 6.575 1.205 1.967 -0.3516 -0.1004 0.7477 4190TIP3 H269145 6.430 1.164 1.958 -0.7497 1.6453 -2.6847 4191TIP3 OH269146 7.484 10.994 11.488 0.0241 0.1466 0.2476 4191TIP3 H169147 7.571 11.027 11.514 0.3914 0.1155 -0.8695 4191TIP3 H269148 7.445 11.067 11.440 -2.0737 1.5241 3.6956 4192TIP3 OH269149 5.327 7.879 8.043 0.1166 0.1741 -0.0342 4192TIP3 H169150 5.254 7.919 8.089 -1.0486 -0.4568 -1.2780 4192TIP3 H269151 5.287 7.819 7.981 1.7206 -0.7640 -0.2323 4193TIP3 OH269152 7.141 4.152 9.232 -0.1441 0.3824 0.3109 4193TIP3 H169153 7.191 4.136 9.312 -0.0570 -1.6763 -0.0944 4193TIP3 H269154 7.203 4.133 9.161 -0.6723 0.6462 -0.2259 4194TIP3 OH269155 3.039 3.081 1.880 -0.5455 0.0316 -0.1083 4194TIP3 H169156 3.004 3.054 1.796 -0.7594 2.2742 -0.8150 4194TIP3 H269157 3.053 3.175 1.871 0.2299 0.1938 2.0879 4195TIP3 OH269158 2.879 6.039 1.190 -0.1345 -0.2379 0.3347 4195TIP3 H169159 2.930 6.051 1.111 1.5111 0.7564 1.4855 4195TIP3 H269160 2.788 6.038 1.160 0.4676 -0.5278 -1.6061 4196TIP3 OH269161 2.703 9.908 8.781 0.5595 0.1215 0.2021 4196TIP3 H169162 2.749 9.986 8.811 -0.7043 1.5452 -1.2993 4196TIP3 H269163 2.742 9.889 8.696 1.8844 -1.8586 1.1972 4197TIP3 OH269164 5.853 6.310 2.517 0.6537 -0.1112 -0.2266 4197TIP3 H169165 5.862 6.405 2.504 0.8126 0.1639 1.6740 4197TIP3 H269166 5.941 6.281 2.541 -0.0146 -0.1078 2.5777 4198TIP3 OH269167 4.677 5.213 1.364 -0.4242 -0.3211 0.1980 4198TIP3 H169168 4.662 5.283 1.300 1.9065 -0.5245 -0.6577 4198TIP3 H269169 4.697 5.260 1.445 0.0409 0.0021 -0.0984 4199TIP3 OH269170 0.044 3.639 10.250 0.1054 -0.0262 -0.2728 4199TIP3 H169171 0.111 3.628 10.317 -0.0682 -0.7666 -0.2182 4199TIP3 H269172 -0.003 3.718 10.277 0.3074 -0.0767 0.2424 4200TIP3 OH269173 2.421 1.418 2.043 0.2969 -0.0811 -0.9302 4200TIP3 H169174 2.370 1.342 2.069 0.8310 -0.3369 -0.6388 4200TIP3 H269175 2.358 1.474 1.997 -0.0351 -0.8195 -1.3917 4201TIP3 OH269176 0.767 7.292 1.973 0.1719 -0.2194 -0.6544 4201TIP3 H169177 0.817 7.366 2.007 -2.1800 0.7983 0.8565 4201TIP3 H269178 0.830 7.221 1.967 2.0546 1.3114 -0.0944 4202TIP3 OH269179 9.964 7.622 0.170 0.2026 0.2749 0.6971 4202TIP3 H169180 10.048 7.641 0.129 0.5712 -0.8488 0.9046 4202TIP3 H269181 9.973 7.533 0.204 -0.2891 0.9463 2.7180 4203TIP3 OH269182 5.831 8.463 11.363 -0.3405 0.2167 -0.6592 4203TIP3 H169183 5.822 8.558 11.364 -1.8536 0.1138 -1.2213 4203TIP3 H269184 5.794 8.435 11.447 -0.4228 0.0923 -0.7368 4204TIP3 OH269185 7.973 8.705 10.921 0.3871 -0.1834 0.0404 4204TIP3 H169186 8.021 8.740 10.846 1.8321 0.2367 1.1188 4204TIP3 H269187 7.899 8.764 10.933 0.6357 0.2516 -0.5352 4205TIP3 OH269188 3.323 5.838 1.650 -0.5646 0.3524 0.2657 4205TIP3 H169189 3.360 5.793 1.574 0.7127 0.9517 0.4985 4205TIP3 H269190 3.272 5.770 1.695 0.1587 -0.4996 -0.1484 4206TIP3 OH269191 3.003 4.424 0.623 -0.2699 0.0069 0.0027 4206TIP3 H169192 3.051 4.360 0.675 0.5145 -0.1223 -0.8470 4206TIP3 H269193 3.054 4.433 0.542 -1.4324 0.2073 -0.7472 4207TIP3 OH269194 5.998 9.241 9.917 0.5325 -0.5119 -0.0801 4207TIP3 H169195 6.086 9.221 9.884 0.5736 -1.0674 0.3561 4207TIP3 H269196 5.947 9.162 9.898 -0.2496 0.3248 -1.6160 4208TIP3 OH269197 2.730 6.425 3.303 -0.4448 -0.0600 -0.7019 4208TIP3 H169198 2.793 6.442 3.374 -0.2952 1.7159 -1.2035 4208TIP3 H269199 2.645 6.428 3.345 -0.4526 2.3854 -0.7413 4209TIP3 OH269200 6.667 2.384 10.578 -0.2744 0.1383 -0.0008 4209TIP3 H169201 6.673 2.452 10.646 -1.0451 -0.5449 0.7852 4209TIP3 H269202 6.710 2.308 10.616 -1.7424 -0.6184 0.2350 4210TIP3 OH269203 4.333 0.125 3.854 0.4608 -0.4396 -0.6029 4210TIP3 H169204 4.331 0.073 3.774 -2.2845 -1.8195 0.2464 4210TIP3 H269205 4.258 0.183 3.848 0.0176 -0.7659 1.0581 4211TIP3 OH269206 7.405 3.224 1.668 -0.3166 -0.0293 -0.1656 4211TIP3 H169207 7.376 3.137 1.640 -0.9544 0.2235 -0.3077 4211TIP3 H269208 7.454 3.208 1.748 -0.3309 -0.5317 -0.2490 4212TIP3 OH269209 10.893 3.657 4.384 0.0826 0.1310 -0.0342 4212TIP3 H169210 10.904 3.752 4.391 0.7979 0.0806 -0.3591 4212TIP3 H269211 10.800 3.642 4.402 0.2475 0.7505 1.4379 4213TIP3 OH269212 5.609 0.843 0.735 0.2442 -0.8547 0.6050 4213TIP3 H169213 5.701 0.830 0.754 0.9153 -0.1079 -1.7481 4213TIP3 H269214 5.595 0.937 0.748 0.2181 -0.7044 -0.3827 4214TIP3 OH269215 6.251 9.747 3.311 -0.3723 0.1591 0.3867 4214TIP3 H169216 6.216 9.801 3.382 0.5325 -0.5001 1.3745 4214TIP3 H269217 6.326 9.703 3.350 -0.7716 -1.4071 -0.5345 4215TIP3 OH269218 9.649 8.861 8.831 -0.1598 -0.1580 -0.5251 4215TIP3 H169219 9.593 8.937 8.844 -1.6173 -0.9298 -1.8994 4215TIP3 H269220 9.641 8.811 8.912 1.4783 1.5026 0.7309 4216TIP3 OH269221 7.216 7.957 4.243 -0.0736 0.0077 0.1181 4216TIP3 H169222 7.214 7.955 4.147 -0.5670 1.8801 0.0412 4216TIP3 H269223 7.183 7.871 4.270 -0.4428 -0.3559 -1.3949 4217TIP3 OH269224 11.261 5.714 3.547 -0.7260 0.3199 0.0479 4217TIP3 H169225 11.274 5.657 3.471 -0.1664 -1.5234 1.4766 4217TIP3 H269226 11.233 5.656 3.617 0.4767 1.6797 1.7519 4218TIP3 OH269227 8.811 2.883 3.871 0.3603 -0.0290 -0.4158 4218TIP3 H169228 8.746 2.923 3.813 -1.1603 1.0264 1.8554 4218TIP3 H269229 8.895 2.900 3.828 -0.6535 0.9997 -2.1161 4219TIP3 OH269230 5.510 2.429 0.926 0.2778 0.3327 -0.0319 4219TIP3 H169231 5.456 2.466 0.996 -0.0166 -0.6485 0.2845 4219TIP3 H269232 5.529 2.503 0.868 -1.5342 0.6977 -0.2400 4220TIP3 OH269233 1.835 10.394 12.063 0.4218 -0.5325 0.4991 4220TIP3 H169234 1.851 10.481 12.098 1.3733 0.0716 -1.3213 4220TIP3 H269235 1.887 10.336 12.119 0.3047 0.1197 1.3174 4221TIP3 OH269236 2.772 8.261 11.487 0.0784 0.1656 -0.3482 4221TIP3 H169237 2.830 8.296 11.554 0.2780 1.1077 -0.9969 4221TIP3 H269238 2.809 8.176 11.464 1.3983 0.8770 -0.9681 4222TIP3 OH269239 9.049 8.032 12.676 0.4534 0.4466 0.0105 4222TIP3 H169240 8.971 8.056 12.627 0.6518 1.4694 0.1656 4222TIP3 H269241 9.115 8.015 12.609 -0.3153 -2.1311 -0.1978 4223TIP3 OH269242 0.975 6.388 0.325 0.0429 -0.1308 0.1675 4223TIP3 H169243 0.956 6.423 0.413 -0.3120 0.3181 -0.0820 4223TIP3 H269244 0.990 6.466 0.272 1.2181 -0.4326 0.0346 4224TIP3 OH269245 4.081 8.598 12.324 0.1866 -0.1192 0.2510 4224TIP3 H169246 4.017 8.535 12.292 1.0271 -0.9797 0.2001 4224TIP3 H269247 4.066 8.676 12.271 -0.9893 -0.1995 0.4343 4225TIP3 OH269248 0.614 0.611 9.502 -0.4473 0.0434 0.2611 4225TIP3 H169249 0.529 0.632 9.538 -0.6316 0.2356 -0.2705 4225TIP3 H269250 0.650 0.695 9.474 -0.5753 -0.1593 -0.5590 4226TIP3 OH269251 6.683 8.440 0.478 0.0286 -0.6344 -0.3346 4226TIP3 H169252 6.598 8.394 0.480 0.1716 -0.8968 2.4373 4226TIP3 H269253 6.741 8.386 0.532 1.2289 0.9457 0.0029 4227TIP3 OH269254 1.438 1.209 4.875 0.2137 0.1904 0.2633 4227TIP3 H169255 1.486 1.143 4.926 1.3311 1.0430 0.3523 4227TIP3 H269256 1.475 1.293 4.903 -0.5478 0.8066 -0.5142 4228TIP3 OH269257 5.562 2.757 2.993 -0.2197 -0.0590 -0.4240 4228TIP3 H169258 5.566 2.851 3.012 -0.9484 -0.3315 1.2616 4228TIP3 H269259 5.643 2.722 3.030 -1.0416 -0.4070 1.1207 4229TIP3 OH269260 2.961 10.549 1.263 0.0373 -0.4800 -0.6260 4229TIP3 H169261 2.909 10.615 1.310 0.3591 0.4307 -1.5005 4229TIP3 H269262 2.906 10.471 1.263 -0.3665 -0.2153 0.4141 4230TIP3 OH269263 4.770 5.611 9.835 0.0809 0.5889 -0.2559 4230TIP3 H169264 4.692 5.558 9.818 0.0958 0.1205 1.0581 4230TIP3 H269265 4.753 5.694 9.790 -0.6190 0.0473 -1.0262 4231TIP3 OH269266 5.468 2.503 12.725 -0.2576 0.0442 -0.2687 4231TIP3 H169267 5.385 2.550 12.727 -0.6050 -0.5478 1.4828 4231TIP3 H269268 5.512 2.529 12.806 0.7526 -0.5420 -0.6125 4232TIP3 OH269269 5.591 0.862 4.834 0.4749 0.6623 0.0130 4232TIP3 H169270 5.589 0.948 4.876 -0.9586 0.2994 0.7343 4232TIP3 H269271 5.513 0.860 4.779 0.8484 0.0641 -0.5006 4233TIP3 OH269272 3.215 8.945 2.250 0.4369 -0.6021 -0.4522 4233TIP3 H169273 3.304 8.925 2.223 0.4503 -1.2718 0.0423 4233TIP3 H269274 3.191 8.872 2.308 -0.0227 0.1594 0.3351 4234TIP3 OH269275 8.234 6.043 10.898 0.1051 0.6340 0.5501 4234TIP3 H169276 8.305 6.103 10.923 0.3439 0.2112 0.8961 4234TIP3 H269277 8.182 6.093 10.835 0.3120 1.2008 0.8213 4235TIP3 OH269278 7.797 3.958 2.401 0.2474 0.6002 -0.0575 4235TIP3 H169279 7.797 4.010 2.481 1.1098 0.6648 -0.0897 4235TIP3 H269280 7.830 4.018 2.334 0.0122 0.3938 -0.3583 4236TIP3 OH269281 3.098 9.785 8.243 -0.2518 -0.0181 -1.0735 4236TIP3 H169282 3.062 9.746 8.322 1.1894 1.6250 0.4732 4236TIP3 H269283 3.050 9.867 8.232 -1.3065 -0.7999 -2.6693 4237TIP3 OH269284 3.368 9.916 11.857 -0.4877 0.2643 0.2715 4237TIP3 H169285 3.367 9.879 11.945 -2.4057 -1.7023 -0.5005 4237TIP3 H269286 3.278 9.944 11.841 -0.3869 -0.1886 -1.3483 4238TIP3 OH269287 11.445 3.434 1.058 0.6225 -0.4833 -0.0724 4238TIP3 H169288 11.418 3.502 1.120 -0.3212 -0.3410 -0.6290 4238TIP3 H269289 11.380 3.365 1.067 -0.0949 -0.0473 -1.5753 4239TIP3 OH269290 7.461 3.846 9.182 -0.3876 0.0995 -0.6012 4239TIP3 H169291 7.454 3.861 9.276 -0.1602 0.4532 -0.6411 4239TIP3 H269292 7.470 3.751 9.174 -1.6458 -0.0621 -0.3421 4240TIP3 OH269293 7.411 0.922 10.788 -0.5849 -0.3571 0.6524 4240TIP3 H169294 7.364 0.853 10.835 -2.9594 1.7732 1.6550 4240TIP3 H269295 7.363 1.002 10.809 -0.0093 1.1824 -3.0610 4241TIP3 OH269296 2.690 10.780 8.356 0.0043 -0.6147 0.4131 4241TIP3 H169297 2.785 10.787 8.366 0.3265 -2.4592 -0.9481 4241TIP3 H269298 2.660 10.734 8.435 0.4426 -1.2771 0.1993 4242TIP3 OH269299 4.582 9.807 11.254 -0.2697 -0.0696 0.4761 4242TIP3 H169300 4.618 9.872 11.316 -2.8030 1.8113 0.1551 4242TIP3 H269301 4.659 9.770 11.212 1.5091 -0.2493 3.5393 4243TIP3 OH269302 3.450 0.455 3.938 0.1896 -0.1593 -0.1744 4243TIP3 H169303 3.510 0.405 3.882 -1.2263 -2.5840 0.3264 4243TIP3 H269304 3.378 0.479 3.880 1.2399 2.2288 -0.6281 4244TIP3 OH269305 7.363 1.523 8.374 -0.6732 -0.5676 0.6575 4244TIP3 H169306 7.409 1.591 8.423 -0.0096 0.9547 -1.8910 4244TIP3 H269307 7.415 1.444 8.389 -1.2984 -0.5609 3.4501 4245TIP3 OH269308 11.513 11.237 1.288 -0.1965 -0.1047 0.4574 4245TIP3 H169309 11.524 11.145 1.313 0.6571 0.1477 1.0258 4245TIP3 H269310 11.470 11.277 1.364 -3.1624 -0.5766 -0.8226 4246TIP3 OH269311 7.946 0.913 0.555 -0.4139 -0.2773 0.0481 4246TIP3 H169312 7.855 0.940 0.568 -0.1164 -0.0798 1.9387 4246TIP3 H269313 7.995 0.996 0.551 -0.3173 -0.3678 -1.3200 4247TIP3 OH269314 9.219 4.191 0.746 0.0597 -0.3134 -0.4367 4247TIP3 H169315 9.221 4.107 0.793 -0.5716 -0.4160 -0.5764 4247TIP3 H269316 9.270 4.250 0.801 -0.9285 -0.3497 0.5698 4248TIP3 OH269317 9.607 8.711 9.547 0.6810 0.7764 -0.1324 4248TIP3 H169318 9.553 8.640 9.512 2.0742 0.5223 -1.9017 4248TIP3 H269319 9.693 8.672 9.559 1.9891 2.5127 -2.9319 4249TIP3 OH269320 8.554 1.844 10.342 -0.7990 -0.2837 -0.2440 4249TIP3 H169321 8.502 1.894 10.404 0.5966 2.0187 -0.7880 4249TIP3 H269322 8.633 1.897 10.329 -0.4876 -1.2481 -3.0315 4250TIP3 OH269323 7.942 1.047 2.040 0.5728 0.1731 -0.1396 4250TIP3 H169324 7.880 1.108 2.079 0.0951 -0.8951 0.8417 4250TIP3 H269325 8.027 1.073 2.075 0.2873 -0.0978 0.7881 4251TIP3 OH269326 1.562 10.415 9.766 -0.2117 0.2395 0.7773 4251TIP3 H169327 1.555 10.321 9.780 -1.7483 0.4061 1.3151 4251TIP3 H269328 1.524 10.454 9.845 -0.7343 1.2851 0.0419 4252TIP3 OH269329 5.630 11.600 3.031 0.8657 -0.3563 -0.4672 4252TIP3 H169330 5.552 11.594 3.085 2.4966 1.6199 2.3616 4252TIP3 H269331 5.613 11.675 2.974 0.1069 -0.9305 -1.0204 4253TIP3 OH269332 8.900 5.126 10.799 -0.1329 0.0526 0.0048 4253TIP3 H169333 8.810 5.095 10.802 -0.2621 0.4890 1.3450 4253TIP3 H269334 8.946 5.060 10.746 -0.6814 -1.7268 1.6064 4254TIP3 OH269335 6.783 1.445 0.163 0.2738 0.0153 0.2898 4254TIP3 H169336 6.783 1.540 0.154 -0.5705 0.0992 1.0742 4254TIP3 H269337 6.691 1.421 0.172 0.5112 -0.8343 0.5824 4255TIP3 OH269338 6.898 2.193 0.668 -0.6494 0.0408 -0.2384 4255TIP3 H169339 6.926 2.152 0.586 -0.8540 1.6229 -1.1474 4255TIP3 H269340 6.803 2.177 0.671 -0.2788 -2.3189 1.0879 4256TIP3 OH269341 9.451 10.939 0.390 0.4879 -0.2958 0.0172 4256TIP3 H169342 9.513 10.894 0.333 -0.3733 2.1802 -3.1974 4256TIP3 H269343 9.489 10.931 0.478 2.9096 -2.7330 -1.0979 4257TIP3 OH269344 2.041 2.804 10.804 -0.7483 0.2537 0.5424 4257TIP3 H169345 1.964 2.810 10.748 0.7125 1.6804 -1.4654 4257TIP3 H269346 2.036 2.882 10.860 0.4954 1.8218 -1.4151 4258TIP3 OH269347 11.699 11.068 3.643 0.7574 -0.1742 0.0017 4258TIP3 H169348 11.684 11.035 3.555 0.5461 1.7041 -0.7126 4258TIP3 H269349 11.794 11.066 3.654 0.8075 -0.0753 -0.4042 4259TIP3 OH269350 0.822 9.377 12.455 -0.0077 0.4847 -0.1718 4259TIP3 H169351 0.829 9.453 12.398 0.1895 0.1619 -0.5873 4259TIP3 H269352 0.739 9.388 12.501 0.3706 1.3286 0.3334 4260TIP3 OH269353 11.882 1.775 1.085 -0.1342 0.2795 0.4229 4260TIP3 H169354 11.816 1.719 1.125 1.4908 -1.0071 1.4305 4260TIP3 H269355 11.944 1.714 1.045 0.3146 1.4591 -0.7512 4261TIP3 OH269356 5.207 2.002 12.111 -0.1908 -0.3551 0.4771 4261TIP3 H169357 5.173 2.086 12.081 1.4445 -0.0652 -0.6716 4261TIP3 H269358 5.219 1.951 12.031 -1.2580 -1.7680 1.1679 4262TIP3 OH269359 3.695 4.026 10.478 0.1912 -0.0858 -0.5999 4262TIP3 H169360 3.769 3.965 10.483 0.7314 0.6264 1.0856 4262TIP3 H269361 3.710 4.086 10.551 -0.3022 2.0959 -2.2042 4263TIP3 OH269362 1.282 9.788 12.024 0.3063 0.5083 0.0463 4263TIP3 H169363 1.282 9.739 12.106 -2.2820 -2.0351 -1.2983 4263TIP3 H269364 1.354 9.751 11.973 0.2999 0.2904 0.1965 4264TIP3 OH269365 5.313 8.847 1.096 -0.6660 0.5747 0.0297 4264TIP3 H169366 5.252 8.820 1.027 0.3427 -0.4340 -0.4954 4264TIP3 H269367 5.267 8.917 1.142 -2.3557 -0.3811 -0.1363 4265TIP3 OH269368 0.525 10.312 9.072 -0.4625 -0.0301 0.4921 4265TIP3 H169369 0.505 10.240 9.132 -1.7699 0.4146 0.6123 4265TIP3 H269370 0.444 10.362 9.067 -0.2194 0.2364 -1.2513 4266TIP3 OH269371 0.696 4.540 3.745 0.1941 0.7157 -0.9691 4266TIP3 H169372 0.724 4.632 3.739 0.1279 0.8866 0.8678 4266TIP3 H269373 0.778 4.492 3.758 0.0460 0.7902 0.3911 4267TIP3 OH269374 4.790 7.962 8.969 0.3781 0.9337 -0.0584 4267TIP3 H169375 4.821 8.052 8.968 -0.2876 1.1772 0.3471 4267TIP3 H269376 4.867 7.909 8.947 0.7853 1.5927 -0.2357 4268TIP3 OH269377 8.811 1.434 8.439 -0.4243 -0.1249 -0.1184 4268TIP3 H169378 8.801 1.346 8.404 -0.5849 0.5620 -1.8753 4268TIP3 H269379 8.884 1.472 8.390 -0.1273 0.6261 0.8520 4269TIP3 OH269380 5.932 2.338 10.713 -0.2486 -0.1053 -0.2235 4269TIP3 H169381 5.910 2.402 10.646 2.9119 0.5243 -0.7825 4269TIP3 H269382 5.906 2.380 10.795 -3.4396 -0.5744 -0.8244 4270TIP3 OH269383 1.386 2.162 2.217 -0.3290 0.2227 0.1988 4270TIP3 H169384 1.425 2.170 2.130 -3.2229 1.5704 -1.0820 4270TIP3 H269385 1.424 2.236 2.267 0.6429 -0.0142 -0.1637 4271TIP3 OH269386 10.674 1.188 10.608 -0.2979 -0.0533 0.0994 4271TIP3 H169387 10.718 1.112 10.570 -0.0529 1.1624 -2.2334 4271TIP3 H269388 10.590 1.192 10.563 0.0799 1.5616 -0.5405 4272TIP3 OH269389 0.692 8.057 9.864 0.1027 0.5038 -0.0560 4272TIP3 H169390 0.761 8.041 9.800 -2.0934 1.0381 -2.7537 4272TIP3 H269391 0.671 8.150 9.853 0.2464 0.8457 2.1526 4273TIP3 OH269392 1.689 5.243 3.082 0.1870 -0.4671 -0.1674 4273TIP3 H169393 1.736 5.202 3.155 -0.3340 -0.0092 0.4365 4273TIP3 H269394 1.741 5.320 3.060 0.6602 -0.9168 -0.6840 4274TIP3 OH269395 2.388 1.146 8.871 0.3197 0.0200 -0.3194 4274TIP3 H169396 2.450 1.204 8.916 0.5781 -0.0953 -0.5216 4274TIP3 H269397 2.428 1.059 8.876 0.6188 0.0892 -1.2203 4275TIP3 OH269398 8.485 0.219 9.126 -0.0108 0.1347 -0.0397 4275TIP3 H169399 8.481 0.144 9.186 0.3996 -0.1138 -0.3186 4275TIP3 H269400 8.524 0.289 9.178 -1.7888 0.6338 0.6983 4276TIP3 OH269401 1.836 8.087 0.947 0.1144 0.3868 0.2883 4276TIP3 H169402 1.930 8.083 0.961 0.3113 -0.0962 -0.9944 4276TIP3 H269403 1.811 8.175 0.976 0.7795 0.1831 1.5319 4277TIP3 OH269404 5.453 0.282 2.854 0.4235 0.0096 0.2083 4277TIP3 H169405 5.544 0.306 2.870 0.4467 0.1753 -0.1677 4277TIP3 H269406 5.402 0.359 2.879 0.3549 -0.2127 0.7723 4278TIP3 OH269407 2.648 1.483 3.547 0.3135 0.1545 -0.1281 4278TIP3 H169408 2.728 1.519 3.509 0.2484 0.2581 -0.1715 4278TIP3 H269409 2.581 1.548 3.524 -0.2013 -0.9462 -1.9551 4279TIP3 OH269410 1.641 3.418 10.367 0.3087 -0.7120 0.3863 4279TIP3 H169411 1.633 3.483 10.297 1.0479 0.2283 1.1398 4279TIP3 H269412 1.576 3.445 10.432 2.1592 0.7057 1.7493 4280TIP3 OH269413 10.836 10.191 0.269 0.4664 -0.4530 -0.0572 4280TIP3 H169414 10.816 10.275 0.228 -1.1697 -0.3102 0.9650 4280TIP3 H269415 10.830 10.128 0.197 0.0979 0.0975 -0.5229 4281TIP3 OH269416 7.035 2.632 9.044 -0.6305 0.7923 0.3462 4281TIP3 H169417 7.094 2.706 9.063 -1.6494 1.3531 1.4177 4281TIP3 H269418 7.000 2.652 8.957 3.0709 -1.1335 -1.8403 4282TIP3 OH269419 11.500 2.389 10.527 0.3205 0.1321 -0.2238 4282TIP3 H169420 11.586 2.431 10.527 -0.0097 0.8228 -1.0420 4282TIP3 H269421 11.519 2.295 10.524 1.0728 0.1663 1.9636 4283TIP3 OH269422 11.909 6.323 8.613 -0.0073 -0.0339 0.5945 4283TIP3 H169423 11.948 6.410 8.603 0.9258 -0.7024 -4.1341 4283TIP3 H269424 11.887 6.317 8.706 -0.1681 5.2060 1.2205 4284TIP3 OH269425 10.945 1.767 2.558 0.1946 -0.3962 0.0328 4284TIP3 H169426 11.023 1.822 2.547 -0.7438 1.0290 0.1303 4284TIP3 H269427 10.978 1.677 2.556 1.7992 0.1595 -0.1595 4285TIP3 OH269428 1.473 3.089 12.321 0.1063 0.3784 -0.0807 4285TIP3 H169429 1.406 3.116 12.385 -1.3030 -1.1902 -0.8107 4285TIP3 H269430 1.495 2.999 12.347 -1.1384 -0.6211 -2.2393 4286TIP3 OH269431 6.316 6.232 8.487 0.5245 0.1489 -0.1707 4286TIP3 H169432 6.270 6.287 8.424 0.3155 0.7170 0.4705 4286TIP3 H269433 6.375 6.179 8.433 -0.1036 0.1720 -0.9003 4287TIP3 OH269434 0.357 6.864 9.113 0.5238 0.0028 -0.3203 4287TIP3 H169435 0.381 6.824 9.196 -1.4280 -0.3275 0.1347 4287TIP3 H269436 0.261 6.873 9.117 0.5740 1.8582 -1.6910 4288TIP3 OH269437 11.185 8.640 9.892 0.8548 0.2504 -0.1101 4288TIP3 H169438 11.281 8.639 9.901 1.1979 1.4478 -2.6458 4288TIP3 H269439 11.163 8.552 9.862 0.7257 -0.9294 3.0825 4289TIP3 OH269440 11.660 0.318 9.720 -0.0076 0.1528 1.0663 4289TIP3 H169441 11.613 0.362 9.790 -0.2542 1.2587 0.2313 4289TIP3 H269442 11.642 0.370 9.642 1.6316 -0.0725 0.4903 4290TIP3 OH269443 8.637 0.819 0.124 0.6397 -0.3963 0.4063 4290TIP3 H169444 8.585 0.857 0.053 2.0525 1.0802 0.1063 4290TIP3 H269445 8.672 0.894 0.172 0.9719 -1.3617 1.7270 4291TIP3 OH269446 2.979 5.653 3.769 -0.0786 -0.3158 -0.2264 4291TIP3 H169447 3.004 5.727 3.825 -2.2949 0.4850 -0.2126 4291TIP3 H269448 2.943 5.693 3.690 -0.8474 -1.3746 -0.4324 4292TIP3 OH269449 2.850 1.100 11.432 -0.5301 0.1614 -0.5300 4292TIP3 H169450 2.896 1.112 11.515 0.2119 -1.4129 -0.6823 4292TIP3 H269451 2.914 1.058 11.375 -1.5209 -0.1893 -1.4190 4293TIP3 OH269452 6.442 9.999 11.905 -0.0305 0.3727 -0.0534 4293TIP3 H169453 6.418 10.007 11.997 1.0854 -0.5400 0.3498 4293TIP3 H269454 6.361 9.974 11.860 -1.0032 2.5404 0.3594 4294TIP3 OH269455 3.496 10.544 11.727 0.0210 0.4305 -0.0303 4294TIP3 H169456 3.416 10.591 11.700 -0.1652 0.1761 0.0790 4294TIP3 H269457 3.564 10.577 11.668 -0.4452 -0.3540 -1.0317 4295TIP3 OH269458 4.213 7.300 11.011 -0.5281 -0.6246 0.0769 4295TIP3 H169459 4.245 7.211 10.997 -0.4366 -0.6762 0.6161 4295TIP3 H269460 4.292 7.354 11.016 -0.5363 -0.6703 0.8257 4296TIP3 OH269461 4.552 0.304 9.876 0.0667 0.1972 0.0685 4296TIP3 H169462 4.570 0.304 9.782 -1.3586 0.8012 -0.2327 4296TIP3 H269463 4.480 0.243 9.887 1.1199 -0.9254 0.9924 4297TIP3 OH269464 3.146 5.970 3.703 -0.3481 -0.1463 -0.4242 4297TIP3 H169465 3.099 5.960 3.785 0.1661 0.6406 -0.0214 4297TIP3 H269466 3.110 6.050 3.664 -2.0588 -1.5689 -1.9930 4298TIP3 OH269467 3.706 0.810 8.483 0.2474 -0.3673 0.3522 4298TIP3 H169468 3.748 0.893 8.505 -0.6863 0.5662 -1.1449 4298TIP3 H269469 3.731 0.794 8.392 -0.2129 -1.3378 0.3827 4299TIP3 OH269470 9.934 4.359 0.894 0.2148 1.0242 -0.8734 4299TIP3 H169471 9.977 4.444 0.896 0.1106 1.0796 -1.0054 4299TIP3 H269472 9.987 4.307 0.832 0.2882 0.9878 -0.7800 4300TIP3 OH269473 7.492 9.599 10.666 -0.1806 0.3170 0.6257 4300TIP3 H169474 7.407 9.588 10.624 0.3704 -0.6084 -0.2927 4300TIP3 H269475 7.489 9.541 10.743 1.1258 -3.3006 -1.7912 4301TIP3 OH269476 1.711 3.171 0.620 -0.2374 0.0283 -0.3825 4301TIP3 H169477 1.694 3.155 0.713 -2.7213 -0.0393 -0.7895 4301TIP3 H269478 1.793 3.124 0.603 -0.2233 -0.7566 1.5608 4302TIP3 OH269479 10.808 1.007 3.247 -0.8594 -0.0402 0.2296 4302TIP3 H169480 10.725 0.975 3.282 -0.8053 -0.7603 -0.2969 4302TIP3 H269481 10.871 0.938 3.266 0.1909 1.4815 2.7908 4303TIP3 OH269482 9.155 0.548 1.440 0.3033 -0.7544 0.2185 4303TIP3 H169483 9.175 0.462 1.402 -0.1006 -0.5525 -0.4653 4303TIP3 H269484 9.118 0.598 1.368 0.6118 0.0306 0.5950 4304TIP3 OH269485 11.491 1.526 8.524 -0.1217 -0.4211 -0.6406 4304TIP3 H169486 11.512 1.448 8.473 -0.7614 -0.8135 -0.3128 4304TIP3 H269487 11.402 1.548 8.498 0.8733 1.7317 -2.6776 4305TIP3 OH269488 3.721 10.892 10.821 0.1452 0.6548 -0.1072 4305TIP3 H169489 3.638 10.940 10.828 -0.4183 -0.3549 0.4853 4305TIP3 H269490 3.728 10.844 10.904 0.6174 -0.3621 -0.7141 4306TIP3 OH269491 5.613 7.103 12.692 0.1570 0.1893 -0.6213 4306TIP3 H169492 5.611 7.163 12.619 2.9759 -0.8752 -1.7217 4306TIP3 H269493 5.620 7.016 12.652 4.8742 -0.2925 0.6074 4307TIP3 OH269494 5.294 11.156 9.763 -0.5387 -0.1298 -0.1988 4307TIP3 H169495 5.264 11.120 9.679 -0.6119 0.5395 -0.4723 4307TIP3 H269496 5.296 11.082 9.822 -2.1424 -0.3306 -0.3497 4308TIP3 OH269497 0.714 8.166 0.438 0.2016 0.2819 -0.2591 4308TIP3 H169498 0.785 8.196 0.381 -0.3369 2.8244 0.3069 4308TIP3 H269499 0.741 8.078 0.464 1.4560 -0.1804 -2.7605 4309TIP3 OH269500 0.884 8.746 9.946 0.0685 -0.1268 -0.4690 4309TIP3 H169501 0.960 8.688 9.952 0.0102 -0.1439 0.1176 4309TIP3 H269502 0.917 8.833 9.967 -0.2021 -0.2401 0.4555 4310TIP3 OH269503 3.874 10.955 0.729 -0.1323 -0.4020 -0.0948 4310TIP3 H169504 3.963 10.923 0.745 -0.9522 -2.5238 0.5792 4310TIP3 H269505 3.846 10.909 0.650 -1.7233 -2.2986 1.4797 4311TIP3 OH269506 11.287 5.450 1.241 -0.0945 0.2620 -0.2401 4311TIP3 H169507 11.382 5.440 1.242 -0.0717 0.3763 1.5904 4311TIP3 H269508 11.273 5.541 1.217 0.4224 1.1365 2.4399 4312TIP3 OH269509 1.039 0.581 11.794 -0.0306 0.0130 -0.1792 4312TIP3 H169510 1.018 0.618 11.709 0.9132 2.8411 0.6817 4312TIP3 H269511 1.135 0.580 11.797 0.0314 -2.9525 -0.2259 4313TIP3 OH269512 0.212 4.011 10.215 0.4532 -0.4091 0.9027 4313TIP3 H169513 0.200 4.007 10.310 1.5809 1.5279 1.1901 4313TIP3 H269514 0.191 3.923 10.184 1.0724 -1.3900 3.0697 4314TIP3 OH269515 9.820 9.329 3.132 -0.3407 -0.0323 0.0853 4314TIP3 H169516 9.896 9.283 3.097 -1.9345 -1.1844 -2.1530 4314TIP3 H269517 9.763 9.259 3.163 -1.1280 0.6964 0.3043 4315TIP3 OH269518 6.079 4.724 4.348 -0.5337 0.1956 -0.5202 4315TIP3 H169519 6.133 4.686 4.418 -1.0363 -0.5372 -0.5267 4315TIP3 H269520 6.098 4.818 4.352 -1.6607 0.3876 1.5816 4316TIP3 OH269521 3.471 10.204 8.285 -0.4071 -0.2518 0.2868 4316TIP3 H169522 3.447 10.115 8.260 0.2092 -1.9748 4.9919 4316TIP3 H269523 3.566 10.203 8.290 -0.2513 1.3182 -1.3448 4317TIP3 OH269524 9.875 10.355 2.336 -0.1719 -0.2502 -0.1024 4317TIP3 H169525 9.870 10.289 2.267 -0.8819 -0.1555 -0.1523 4317TIP3 H269526 9.852 10.437 2.292 -2.0057 -0.3933 0.5026 4318TIP3 OH269527 1.001 6.757 11.085 0.3940 -0.6167 0.1597 4318TIP3 H169528 1.023 6.695 11.154 2.1270 -0.1094 0.1133 4318TIP3 H269529 0.945 6.707 11.025 1.2015 -1.9294 0.4650 4319TIP3 OH269530 11.851 0.461 10.617 -0.2545 0.2817 -0.3541 4319TIP3 H169531 11.909 0.536 10.604 2.0901 -1.1810 0.8738 4319TIP3 H269532 11.806 0.481 10.699 2.9850 -1.0015 1.9699 4320TIP3 OH269533 5.855 2.542 12.645 -0.9278 0.5733 -0.2109 4320TIP3 H169534 5.809 2.619 12.677 2.3956 1.7339 2.3656 4320TIP3 H269535 5.899 2.571 12.565 -3.1544 -0.0878 -1.7747 4321TIP3 OH269536 11.561 2.022 2.084 -0.6370 -0.1498 -0.3099 4321TIP3 H169537 11.543 1.963 2.011 -0.8224 -1.7931 0.9966 4321TIP3 H269538 11.656 2.018 2.095 -0.7715 -1.3571 0.6466 4322TIP3 OH269539 4.888 4.122 11.968 0.0872 -0.0788 0.6779 4322TIP3 H169540 4.862 4.050 11.910 -3.0524 -0.5181 2.4067 4322TIP3 H269541 4.806 4.167 11.989 1.5842 2.2911 1.9365 4323TIP3 OH269542 8.379 2.765 2.146 0.8766 0.2752 0.2453 4323TIP3 H169543 8.377 2.735 2.055 1.6845 1.4236 -0.1713 4323TIP3 H269544 8.309 2.830 2.150 0.9448 0.3383 0.3945 4324TIP3 OH269545 8.913 11.500 2.508 0.4665 -1.0378 -0.3386 4324TIP3 H169546 8.849 11.521 2.440 -1.4182 -2.3726 0.9249 4324TIP3 H269547 8.980 11.449 2.463 0.5059 0.0910 -1.6284 4325TIP3 OH269548 11.116 0.192 12.780 -0.4504 0.0494 0.2079 4325TIP3 H169549 11.079 0.271 12.742 -0.3712 0.4199 0.8861 4325TIP3 H269550 11.193 0.222 12.829 0.1755 -0.5751 -0.3609 4326TIP3 OH269551 10.858 4.810 11.879 -0.4163 -0.1000 -0.1254 4326TIP3 H169552 10.953 4.812 11.868 -0.3870 -0.9538 -0.0974 4326TIP3 H269553 10.843 4.855 11.962 -0.3019 2.5710 -1.4434 4327TIP3 OH269554 11.246 8.404 8.667 -0.0076 -0.4190 -0.2225 4327TIP3 H169555 11.327 8.381 8.623 0.4645 1.6604 -0.5441 4327TIP3 H269556 11.272 8.425 8.757 0.0249 1.2308 -0.5816 4328TIP3 OH269557 3.439 10.094 1.378 0.2871 -0.3842 -0.1248 4328TIP3 H169558 3.395 10.164 1.426 -1.0809 -1.3770 0.1361 4328TIP3 H269559 3.403 10.013 1.415 1.7280 -1.2377 -0.5047 4329TIP3 OH269560 7.278 7.243 1.781 -0.4086 -0.2737 0.2255 4329TIP3 H169561 7.360 7.220 1.825 0.0144 -0.9876 -0.8734 4329TIP3 H269562 7.305 7.303 1.711 -1.0290 0.6445 0.7585 4330TIP3 OH269563 0.355 11.267 1.359 0.2444 0.1270 -0.0625 4330TIP3 H169564 0.374 11.178 1.329 -1.5273 0.2978 -1.9286 4330TIP3 H269565 0.424 11.320 1.320 1.6238 -0.4512 1.4997 4331TIP3 OH269566 1.533 9.047 8.705 0.4040 0.2681 -0.2038 4331TIP3 H169567 1.491 9.077 8.786 -0.0216 -0.2305 -0.2414 4331TIP3 H269568 1.476 9.079 8.635 0.7950 0.7373 -0.3157 4332TIP3 OH269569 5.998 5.553 0.547 -0.1005 -0.3010 0.6437 4332TIP3 H169570 6.001 5.569 0.452 -0.6270 -1.3484 0.4384 4332TIP3 H269571 6.028 5.463 0.556 -1.5397 -0.7275 1.3330 4333TIP3 OH269572 3.381 3.628 10.087 -0.0174 0.3935 0.0152 4333TIP3 H169573 3.370 3.534 10.071 0.9135 -0.1494 2.1155 4333TIP3 H269574 3.463 3.650 10.043 -0.8196 0.5206 -1.4593 4334TIP3 OH269575 8.932 1.232 11.955 -0.3338 -0.0398 -0.4568 4334TIP3 H169576 8.896 1.146 11.933 -0.5173 -0.0606 -0.0878 4334TIP3 H269577 8.949 1.274 11.871 -0.1639 -0.4705 -0.6380 4335TIP3 OH269578 1.144 6.626 2.120 -0.5476 0.6821 -0.2154 4335TIP3 H169579 1.156 6.574 2.041 2.4877 -0.7421 1.0164 4335TIP3 H269580 1.141 6.717 2.089 -1.3614 0.0704 -2.0693 4336TIP3 OH269581 9.822 2.761 12.192 0.3666 0.4409 -0.0130 4336TIP3 H169582 9.909 2.740 12.157 1.7396 1.5037 2.4438 4336TIP3 H269583 9.826 2.854 12.213 -1.7879 0.7647 -0.8173 4337TIP3 OH269584 2.505 5.861 2.728 -0.1055 0.1092 -0.4005 4337TIP3 H169585 2.410 5.874 2.720 -0.1019 -0.2396 -1.1346 4337TIP3 H269586 2.522 5.862 2.822 -1.1045 -1.6184 -0.1656 4338TIP3 OH269587 4.405 8.654 0.580 -0.1725 0.3919 -0.0560 4338TIP3 H169588 4.476 8.686 0.635 -1.0268 -0.1862 1.4477 4338TIP3 H269589 4.326 8.688 0.622 -0.7950 1.4194 -1.9586 4339TIP3 OH269590 8.050 2.239 1.682 0.4488 0.1577 0.4814 4339TIP3 H169591 7.999 2.172 1.635 0.9156 0.1763 -0.0627 4339TIP3 H269592 8.009 2.322 1.658 0.5527 0.1492 0.2631 4340TIP3 OH269593 2.113 1.189 9.270 0.1061 -0.4347 -0.0463 4340TIP3 H169594 2.066 1.124 9.323 0.7745 0.6044 1.9366 4340TIP3 H269595 2.047 1.225 9.212 -0.9508 -0.8530 0.8576 4341TIP3 OH269596 6.606 1.857 12.183 -0.6847 -0.2158 0.0606 4341TIP3 H169597 6.653 1.848 12.266 0.5246 -0.9094 -0.6570 4341TIP3 H269598 6.616 1.771 12.141 -0.3434 0.4420 -1.2595 4342TIP3 OH269599 10.854 0.930 4.968 -0.0612 -0.2007 0.0609 4342TIP3 H169600 10.813 0.913 5.053 0.5632 -3.0218 -0.1039 4342TIP3 H269601 10.944 0.953 4.989 -0.7548 2.7483 0.2511 4343TIP3 OH269602 9.507 2.515 10.670 0.3525 0.3204 0.5876 4343TIP3 H169603 9.575 2.572 10.636 1.6806 -0.2973 2.0705 4343TIP3 H269604 9.549 2.429 10.679 -0.6988 -0.1508 1.2563 4344TIP3 OH269605 7.586 2.635 8.723 -0.1482 -0.0034 -0.1988 4344TIP3 H169606 7.547 2.555 8.759 0.4315 0.1996 0.8902 4344TIP3 H269607 7.679 2.628 8.744 0.2915 -0.0225 -1.9339 4345TIP3 OH269608 10.410 8.678 3.106 -0.0416 -0.0014 -0.0499 4345TIP3 H169609 10.456 8.595 3.100 0.9803 0.6024 -0.7969 4345TIP3 H269610 10.436 8.714 3.191 0.3023 0.0155 -0.1630 4346TIP3 OH269611 7.638 6.634 3.841 0.5792 0.2826 -1.0048 4346TIP3 H169612 7.681 6.717 3.859 -0.9603 1.0545 -0.7345 4346TIP3 H269613 7.700 6.567 3.872 1.9687 1.3002 -1.5265 4347TIP3 OH269614 11.828 10.751 3.578 -0.2601 0.6175 -0.6192 4347TIP3 H169615 11.782 10.794 3.506 0.6407 0.4845 -1.2807 4347TIP3 H269616 11.770 10.763 3.653 -0.5779 1.9428 -1.0496 4348TIP3 OH269617 3.361 3.294 4.243 0.0071 -0.6264 -0.1085 4348TIP3 H169618 3.319 3.356 4.182 -1.1085 0.5908 1.7845 4348TIP3 H269619 3.448 3.330 4.257 -1.1485 1.6121 2.2246 4349TIP3 OH269620 1.010 3.245 12.615 0.1654 -0.1910 -0.5108 4349TIP3 H169621 0.967 3.324 12.649 -1.1296 -1.7534 1.8362 4349TIP3 H269622 0.979 3.238 12.525 -0.2161 1.5895 -0.5704 4350TIP3 OH269623 2.681 6.271 2.657 0.0073 0.7552 0.3054 4350TIP3 H169624 2.670 6.183 2.619 0.5060 0.9695 -0.3502 4350TIP3 H269625 2.775 6.285 2.658 -0.1080 1.7355 -0.6513 4351TIP3 OH269626 0.650 1.421 12.468 -0.0218 -0.2312 0.4490 4351TIP3 H169627 0.623 1.401 12.379 0.0184 -0.7717 0.5533 4351TIP3 H269628 0.745 1.410 12.467 -0.0252 -0.2761 0.5641 4352TIP3 OH269629 5.056 8.181 12.569 -0.1267 -0.0121 -0.3641 4352TIP3 H169630 4.988 8.204 12.506 0.1680 -2.4465 -1.6937 4352TIP3 H269631 5.134 8.164 12.515 1.2359 1.5303 1.0201 4353TIP3 OH269632 11.462 3.177 10.860 -0.3160 -0.0083 -0.3145 4353TIP3 H169633 11.554 3.154 10.865 0.0526 1.5010 0.3398 4353TIP3 H269634 11.420 3.125 10.929 0.5544 1.4603 1.3966 4354TIP3 OH269635 9.874 3.760 9.685 -0.6031 -0.0106 0.3087 4354TIP3 H169636 9.934 3.708 9.633 -0.7681 0.2631 -0.1669 4354TIP3 H269637 9.896 3.740 9.776 -2.1412 -2.6840 0.2166 4355TIP3 OH269638 9.601 10.958 9.890 -0.3340 -0.2229 -0.8008 4355TIP3 H169639 9.559 10.899 9.826 1.2987 -1.5857 -0.6630 4355TIP3 H269640 9.688 10.974 9.854 -0.1101 0.6504 0.1002 4356TIP3 OH269641 9.067 6.040 0.350 -0.2936 -0.0190 0.0171 4356TIP3 H169642 8.991 5.990 0.381 -1.7360 2.1054 0.0926 4356TIP3 H269643 9.048 6.057 0.258 0.6532 -0.4072 -0.2564 4357TIP3 OH269644 1.835 4.510 0.444 0.1770 -0.2075 0.1789 4357TIP3 H169645 1.848 4.589 0.496 1.1307 -0.1209 -0.1690 4357TIP3 H269646 1.808 4.443 0.508 -1.5018 0.5758 0.3590 4358TIP3 OH269647 4.959 9.545 1.575 -0.5438 0.1119 0.4783 4358TIP3 H169648 5.017 9.618 1.556 -0.4236 -0.3324 -0.9678 4358TIP3 H269649 5.013 9.484 1.626 -0.8560 1.3077 2.3119 4359TIP3 OH269650 4.509 8.340 3.729 0.0713 -0.2660 0.5385 4359TIP3 H169651 4.432 8.284 3.727 -0.6778 0.7018 1.3249 4359TIP3 H269652 4.494 8.404 3.660 -0.7395 1.0398 1.8646 4360TIP3 OH269653 4.156 3.322 9.272 -0.8809 -0.5670 -0.2818 4360TIP3 H169654 4.215 3.336 9.346 -2.6159 -2.2778 1.5411 4360TIP3 H269655 4.093 3.393 9.279 -0.2103 0.1276 -1.0584 4361TIP3 OH269656 10.136 2.053 10.815 -0.4186 -0.0821 0.1207 4361TIP3 H169657 10.196 2.078 10.745 0.4012 -0.8286 0.5329 4361TIP3 H269658 10.175 2.090 10.894 -0.2138 -0.9971 0.4630 4362TIP3 OH269659 11.638 7.729 3.103 0.5830 0.1886 -0.0348 4362TIP3 H169660 11.648 7.666 3.174 -0.1352 -0.2096 -0.2741 4362TIP3 H269661 11.663 7.813 3.142 -0.7781 0.1466 0.9915 4363TIP3 OH269662 1.847 4.562 4.152 0.1409 -0.5652 0.1106 4363TIP3 H169663 1.800 4.604 4.224 1.1092 0.8397 -0.0334 4363TIP3 H269664 1.823 4.470 4.158 0.0280 -0.4472 2.1036 4364TIP3 OH269665 10.510 6.925 0.399 0.0265 -0.0152 -0.0958 4364TIP3 H169666 10.465 6.908 0.481 -0.1786 -2.1944 -0.6090 4364TIP3 H269667 10.603 6.921 0.421 -0.0051 0.8947 0.2717 4365TIP3 OH269668 9.009 0.934 10.525 -0.0777 -0.3006 0.4407 4365TIP3 H169669 9.083 0.970 10.477 -0.0500 0.8515 1.2970 4365TIP3 H269670 9.048 0.877 10.591 0.0304 -0.0507 0.5958 4366TIP3 OH269671 9.117 6.266 9.252 0.0843 -0.0291 0.7998 4366TIP3 H169672 9.180 6.315 9.199 2.1106 -0.9068 2.2339 4366TIP3 H269673 9.090 6.328 9.320 0.2212 0.0537 0.7799 4367TIP3 OH269674 9.627 1.462 10.612 -0.2213 -0.3898 -0.4421 4367TIP3 H169675 9.678 1.482 10.691 -0.2619 -1.6174 -0.0907 4367TIP3 H269676 9.622 1.545 10.565 -1.4891 0.7543 1.5753 4368TIP3 OH269677 10.064 9.361 0.160 -0.2352 0.5369 0.3429 4368TIP3 H169678 10.000 9.409 0.107 -0.2458 1.9791 1.5778 4368TIP3 H269679 10.142 9.355 0.105 -0.7085 0.7216 -0.3609 4369TIP3 OH269680 5.989 0.993 2.617 -0.3606 0.2546 0.4920 4369TIP3 H169681 6.017 1.042 2.694 -0.9482 0.4310 0.6022 4369TIP3 H269682 5.924 0.931 2.649 -0.0978 -0.1555 0.2460 4370TIP3 OH269683 1.427 5.820 0.965 -0.5406 -0.4006 -0.0295 4370TIP3 H169684 1.436 5.773 0.882 -0.4214 -0.4695 0.0218 4370TIP3 H269685 1.381 5.760 1.023 -0.2296 -0.5227 0.0912 4371TIP3 OH269686 7.181 1.189 3.484 0.1083 0.1139 0.2596 4371TIP3 H169687 7.146 1.275 3.506 1.6185 0.1448 2.9579 4371TIP3 H269688 7.209 1.152 3.568 2.1561 -1.7997 -1.1448 4372TIP3 OH269689 0.301 4.799 9.031 -0.2004 0.1789 0.4043 4372TIP3 H169690 0.266 4.828 8.946 -1.5884 -0.4201 0.7469 4372TIP3 H269691 0.228 4.808 9.092 0.8616 0.8836 1.6299 4373TIP3 OH269692 5.371 9.277 3.784 -0.4887 0.2550 -0.6255 4373TIP3 H169693 5.400 9.187 3.802 -2.2883 -0.3590 -0.5710 4373TIP3 H269694 5.410 9.329 3.854 1.5349 -0.2471 -1.2972 4374TIP3 OH269695 10.831 3.420 0.995 -0.0188 -0.0349 -0.1136 4374TIP3 H169696 10.871 3.440 1.080 2.1852 0.0158 -1.1049 4374TIP3 H269697 10.862 3.332 0.974 -0.4928 -0.0223 -0.9206 4375TIP3 OH269698 4.607 9.534 -0.015 -0.4531 -0.3779 -0.1707 4375TIP3 H169699 4.584 9.627 -0.014 2.4762 0.5358 3.4914 4375TIP3 H269700 4.547 9.493 0.047 -1.0588 -0.7980 -1.0063 4376TIP3 OH269701 9.495 3.495 2.970 0.0183 0.2053 -0.2809 4376TIP3 H169702 9.405 3.484 3.002 0.5634 -0.5742 1.1007 4376TIP3 H269703 9.536 3.553 3.035 0.6679 0.0876 -0.5809 4377TIP3 OH269704 7.759 7.828 1.929 -0.1714 -1.1932 0.2623 4377TIP3 H169705 7.700 7.809 1.856 0.2385 -0.0981 -0.3753 4377TIP3 H269706 7.846 7.828 1.891 -0.0909 1.3756 0.2730 4378TIP3 OH269707 7.425 7.035 8.481 -0.2698 0.4009 0.1821 4378TIP3 H169708 7.389 6.955 8.520 -0.3092 0.0962 -0.4695 4378TIP3 H269709 7.359 7.064 8.419 -0.5022 1.2589 0.8102 4379TIP3 OH269710 7.368 6.476 9.918 0.4634 -0.2048 -0.1960 4379TIP3 H169711 7.443 6.511 9.966 1.5609 -1.5521 -0.8465 4379TIP3 H269712 7.292 6.503 9.969 1.4944 -0.3683 1.5127 4380TIP3 OH269713 1.803 1.363 8.069 -0.5795 0.4191 -0.5744 4380TIP3 H169714 1.857 1.302 8.019 1.5700 1.9309 -0.2685 4380TIP3 H269715 1.735 1.391 8.008 0.7941 0.7261 -2.0196 4381TIP3 OH269716 11.035 11.624 12.588 0.0942 0.0474 -0.0857 4381TIP3 H169717 10.958 11.679 12.571 0.9867 1.5098 0.3404 4381TIP3 H269718 11.103 11.660 12.529 1.1646 0.5046 1.3695 4382TIP3 OH269719 5.843 7.097 12.288 -0.3200 -0.0016 0.6493 4382TIP3 H169720 5.793 7.178 12.299 2.0530 1.5714 0.6865 4382TIP3 H269721 5.870 7.098 12.197 -1.0141 -1.2568 0.4112 4383TIP3 OH269722 4.464 7.906 3.105 -0.2231 0.3920 0.3115 4383TIP3 H169723 4.469 7.940 3.016 1.4987 3.9208 1.5265 4383TIP3 H269724 4.464 7.811 3.095 -1.2104 0.6261 -3.4250 4384TIP3 OH269725 0.200 10.563 8.580 -0.8354 0.2900 0.2616 4384TIP3 H169726 0.265 10.555 8.650 -1.1828 0.9704 0.6626 4384TIP3 H269727 0.241 10.620 8.515 -1.7832 2.4002 1.4325 4385TIP3 OH269728 3.291 4.529 12.706 -0.7062 0.0377 -0.2396 4385TIP3 H169729 3.199 4.555 12.712 -1.6519 -3.0295 0.2225 4385TIP3 H269730 3.294 4.469 12.632 0.7244 -0.6829 0.3621 4386TIP3 OH269731 4.791 4.063 9.608 -0.2479 0.4236 -0.1978 4386TIP3 H169732 4.779 4.042 9.701 2.4612 0.5107 0.2772 4386TIP3 H269733 4.764 3.984 9.562 0.0476 -0.2933 0.8145 4387TIP3 OH269734 1.256 0.361 12.002 0.4852 0.2795 0.3295 4387TIP3 H169735 1.240 0.440 12.052 0.1418 1.8866 -2.1279 4387TIP3 H269736 1.331 0.383 11.946 -1.0700 -0.2102 -2.0723 4388TIP3 OH269737 3.682 4.132 0.155 -0.5774 -0.4829 -0.8425 4388TIP3 H169738 3.703 4.224 0.176 -1.3034 -0.2133 -1.2712 4388TIP3 H269739 3.702 4.084 0.235 -1.5159 0.2549 -0.1517 4389TIP3 OH269740 4.333 9.306 10.352 -0.1665 0.2043 0.5100 4389TIP3 H169741 4.325 9.286 10.258 1.3693 -0.0727 0.4223 4389TIP3 H269742 4.409 9.364 10.358 -0.1339 0.0595 1.6090 4390TIP3 OH269743 10.787 7.757 4.291 0.0798 0.1888 -0.6906 4390TIP3 H169744 10.765 7.728 4.380 -1.4879 1.3762 -0.6489 4390TIP3 H269745 10.881 7.777 4.295 0.0557 0.1582 0.6724 4391TIP3 OH269746 5.085 11.137 1.135 0.1117 -0.6797 -0.2895 4391TIP3 H169747 5.166 11.185 1.115 -0.7472 0.2491 -1.7130 4391TIP3 H269748 5.034 11.142 1.054 -1.1317 -1.7633 0.3932 4392TIP3 OH269749 6.347 6.639 3.758 -0.6662 0.2893 -0.1271 4392TIP3 H169750 6.346 6.558 3.808 0.3388 -0.8359 -1.8200 4392TIP3 H269751 6.336 6.611 3.667 -1.9468 2.2047 -0.6130 4393TIP3 OH269752 8.341 4.721 3.536 -0.1132 0.1081 -0.0386 4393TIP3 H169753 8.301 4.637 3.515 -0.1130 0.2250 -0.5397 4393TIP3 H269754 8.302 4.747 3.619 -1.1345 0.2558 -0.5524 4394TIP3 OH269755 3.466 2.241 3.998 -0.3167 -0.7151 -0.7686 4394TIP3 H169756 3.462 2.216 3.905 3.3730 -3.2408 -0.4426 4394TIP3 H269757 3.538 2.303 4.004 -0.6851 -0.3718 0.3950 4395TIP3 OH269758 5.070 8.287 1.990 0.0961 -0.1573 0.7284 4395TIP3 H169759 5.064 8.248 2.077 -1.0378 -0.8146 0.3764 4395TIP3 H269760 5.081 8.213 1.931 3.3569 0.4112 0.4648 4396TIP3 OH269761 9.402 10.796 11.046 -0.1586 0.3154 -0.3651 4396TIP3 H169762 9.457 10.718 11.059 0.0259 0.2470 -1.4883 4396TIP3 H269763 9.312 10.763 11.054 -0.1199 0.5761 2.3615 4397TIP3 OH269764 9.055 2.883 12.661 0.5134 -0.0014 -0.4242 4397TIP3 H169765 8.961 2.866 12.666 0.6530 -0.8840 -0.5279 4397TIP3 H269766 9.075 2.878 12.567 0.4392 1.5750 -0.5497 4398TIP3 OH269767 5.428 11.092 2.664 -0.2225 0.3368 -0.3114 4398TIP3 H169768 5.336 11.066 2.676 0.1907 0.0538 2.9057 4398TIP3 H269769 5.434 11.179 2.703 1.1280 -0.2126 0.7656 4399TIP3 OH269770 4.466 5.667 3.338 -0.2600 0.5242 -0.4483 4399TIP3 H169771 4.411 5.702 3.408 0.3145 -0.4832 0.5390 4399TIP3 H269772 4.409 5.608 3.289 -0.2725 0.0824 0.0950 4400TIP3 OH269773 2.465 0.464 9.455 0.0898 -0.7450 0.0374 4400TIP3 H169774 2.472 0.436 9.546 3.0816 -0.6688 -0.0514 4400TIP3 H269775 2.498 0.389 9.405 -1.0707 -0.6133 -0.9759 4401TIP3 OH269776 9.111 3.026 1.028 0.2728 0.3813 0.2790 4401TIP3 H169777 9.069 3.112 1.025 -1.6797 -0.5111 0.0608 4401TIP3 H269778 9.150 3.015 0.941 -1.1874 0.2837 -0.3963 4402TIP3 OH269779 10.128 6.277 4.643 0.0957 0.4078 -0.1313 4402TIP3 H169780 10.088 6.194 4.671 -1.5630 0.9431 -0.7505 4402TIP3 H269781 10.208 6.284 4.695 0.4581 -1.7243 -0.2928 4403TIP3 OH269782 2.062 2.282 11.834 0.2757 -0.3793 0.0968 4403TIP3 H169783 2.033 2.194 11.859 -1.2016 0.2175 0.6405 4403TIP3 H269784 1.980 2.331 11.819 1.0305 1.1265 0.6459 4404TIP3 OH269785 10.241 1.704 2.855 -1.3847 0.6474 -0.2402 4404TIP3 H169786 10.168 1.688 2.915 -0.7216 3.1269 1.3870 4404TIP3 H269787 10.310 1.647 2.886 -1.4746 0.9625 0.5549 4405TIP3 OH269788 8.633 7.631 2.378 0.3051 -0.6752 -0.2984 4405TIP3 H169789 8.553 7.679 2.398 0.7685 -0.9336 2.6522 4405TIP3 H269790 8.682 7.630 2.460 2.7152 -1.7300 -1.6314 4406TIP3 OH269791 2.374 7.471 1.054 -0.0643 0.1332 -0.4713 4406TIP3 H169792 2.374 7.375 1.054 2.0667 0.0687 0.5813 4406TIP3 H269793 2.426 7.495 1.131 0.8055 2.1156 -1.5984 4407TIP3 OH269794 10.053 6.180 9.763 0.0386 -0.6754 -0.0576 4407TIP3 H169795 9.960 6.182 9.787 -0.2168 -1.5808 -0.9016 4407TIP3 H269796 10.056 6.210 9.672 0.7937 0.9923 0.4782 4408TIP3 OH269797 11.326 7.389 4.026 -0.3097 0.0712 0.4631 4408TIP3 H169798 11.290 7.458 4.082 -0.1789 0.2955 0.2757 4408TIP3 H269799 11.336 7.313 4.083 -0.2215 0.2825 0.7290 4409TIP3 OH269800 3.291 3.371 2.344 0.4005 0.0288 -0.1728 4409TIP3 H169801 3.267 3.354 2.253 -0.0283 -2.6259 0.3730 4409TIP3 H269802 3.386 3.359 2.346 0.2364 -1.3306 -0.0150 4410TIP3 OH269803 9.038 7.520 0.200 0.0152 0.4604 -0.6252 4410TIP3 H169804 9.077 7.440 0.235 -0.4773 1.1260 1.5871 4410TIP3 H269805 8.987 7.490 0.124 -1.2322 -1.5683 0.9059 4411TIP3 OH269806 6.346 0.482 0.878 0.2440 0.0520 -0.0864 4411TIP3 H169807 6.346 0.398 0.923 -0.2932 0.4984 0.7768 4411TIP3 H269808 6.384 0.543 0.942 -0.7131 0.7360 -0.1493 4412TIP3 OH269809 8.881 8.435 12.937 -0.4020 0.0479 0.2863 4412TIP3 H169810 8.907 8.344 12.926 -1.8260 -0.3078 -0.4322 4412TIP3 H269811 8.963 8.484 12.942 0.3791 -1.1472 -0.5130 4413TIP3 OH269812 0.450 3.666 1.889 0.3190 0.5859 0.8917 4413TIP3 H169813 0.486 3.645 1.802 0.0544 0.2345 0.8660 4413TIP3 H269814 0.503 3.739 1.919 0.7660 0.3661 0.6581 4414TIP3 OH269815 5.192 0.232 11.851 -0.8333 -0.1716 0.4520 4414TIP3 H169816 5.161 0.317 11.820 2.0995 1.3896 1.4438 4414TIP3 H269817 5.123 0.200 11.908 -2.5920 0.8655 -0.9960 4415TIP3 OH269818 8.543 6.314 3.282 0.1226 -0.8390 -0.1954 4415TIP3 H169819 8.595 6.361 3.348 0.7983 -0.1794 -1.1785 4415TIP3 H269820 8.531 6.227 3.320 0.5961 -0.5134 0.7521 4416TIP3 OH269821 9.061 2.409 1.027 -0.3004 0.0746 0.4327 4416TIP3 H169822 8.983 2.460 1.005 -0.2497 0.5459 1.2852 4416TIP3 H269823 9.070 2.420 1.122 0.2365 -0.7818 0.4886 4417TIP3 OH269824 5.930 6.300 3.974 -0.5729 0.0747 -0.2975 4417TIP3 H169825 5.899 6.297 3.884 1.9506 -0.0761 -1.2311 4417TIP3 H269826 5.986 6.223 3.984 -0.7416 0.1179 1.3890 4418TIP3 OH269827 8.112 1.586 1.144 0.5066 0.7337 -0.0792 4418TIP3 H169828 8.041 1.649 1.139 0.3529 0.4849 -1.2409 4418TIP3 H269829 8.073 1.504 1.114 1.3943 0.6978 -1.1623 4419TIP3 OH269830 5.351 5.594 12.808 -0.3889 0.5470 0.7702 4419TIP3 H169831 5.384 5.678 12.839 -1.4367 0.6452 1.6697 4419TIP3 H269832 5.321 5.549 12.887 -0.6025 -0.3378 0.2015 4420TIP3 OH269833 8.032 5.875 4.289 -0.2077 -0.3085 -0.5061 4420TIP3 H169834 8.098 5.812 4.260 -0.4945 -1.5161 1.2853 4420TIP3 H269835 8.022 5.858 4.383 0.7935 3.4191 0.4646 4421TIP3 OH269836 1.779 2.788 10.246 -0.4532 0.3346 -0.0831 4421TIP3 H169837 1.792 2.833 10.329 -0.1609 -1.9698 1.2302 4421TIP3 H269838 1.696 2.741 10.257 0.1717 -0.9438 -0.5698 4422TIP3 OH269839 3.389 0.435 10.766 0.6683 0.1294 0.3834 4422TIP3 H169840 3.445 0.366 10.801 -0.5526 0.0076 2.2360 4422TIP3 H269841 3.450 0.501 10.733 1.9644 0.2772 2.8308 4423TIP3 OH269842 7.388 0.301 11.712 0.0518 0.1628 -0.3320 4423TIP3 H169843 7.347 0.336 11.791 1.5683 3.4739 -0.7995 4423TIP3 H269844 7.317 0.295 11.649 -1.0681 -1.9712 1.0074 4424TIP3 OH269845 3.290 3.682 3.633 0.1954 0.2143 0.1163 4424TIP3 H169846 3.226 3.710 3.698 0.0905 0.5418 -0.1278 4424TIP3 H269847 3.255 3.712 3.549 0.7005 0.4618 -0.0131 4425TIP3 OH269848 7.338 3.891 11.045 -0.3110 0.3011 0.4285 4425TIP3 H169849 7.360 3.798 11.041 0.7076 0.4565 1.6460 4425TIP3 H269850 7.256 3.899 10.997 -0.3434 -1.1972 0.1947 4426TIP3 OH269851 5.548 3.857 11.755 0.5425 0.2770 -0.4106 4426TIP3 H169852 5.581 3.858 11.665 1.2474 1.8068 -0.1692 4426TIP3 H269853 5.610 3.911 11.804 -0.4439 0.3902 0.7710 4427TIP3 OH269854 11.503 3.939 10.185 -0.0636 -0.1860 -0.0554 4427TIP3 H169855 11.501 3.880 10.261 -1.0136 -0.4355 -0.2653 4427TIP3 H269856 11.439 4.007 10.206 0.1013 0.0716 -0.3813 4428TIP3 OH269857 0.645 8.923 2.251 0.1673 0.4309 0.4289 4428TIP3 H169858 0.583 8.975 2.199 0.0375 0.5837 0.7351 4428TIP3 H269859 0.728 8.971 2.244 0.3807 -0.0494 -0.4046 4429TIP3 OH269860 9.306 6.686 9.016 -0.1122 -0.0079 -0.4068 4429TIP3 H169861 9.360 6.680 8.937 0.5372 0.0937 0.0260 4429TIP3 H269862 9.255 6.767 9.004 -0.2525 -0.1588 -0.8594 4430TIP3 OH269863 9.338 1.454 8.859 0.9372 0.8898 0.0162 4430TIP3 H169864 9.356 1.364 8.830 0.0037 0.1992 1.4033 4430TIP3 H269865 9.305 1.498 8.782 -1.4084 -0.8428 -0.0963 4431TIP3 OH269866 4.827 2.873 3.057 0.4326 -0.3641 0.1188 4431TIP3 H169867 4.902 2.815 3.067 1.0704 0.0333 -1.8072 4431TIP3 H269868 4.863 2.961 3.068 0.2246 -0.1854 -0.5273 4432TIP3 OH269869 5.284 7.769 11.079 0.1079 -0.1191 -0.2032 4432TIP3 H169870 5.240 7.813 11.006 0.2063 0.8215 0.2920 4432TIP3 H269871 5.333 7.838 11.123 0.3392 -0.7443 0.5464 4433TIP3 OH269872 11.522 4.554 3.538 -0.1079 -0.4066 0.1977 4433TIP3 H169873 11.526 4.563 3.633 -0.3391 -0.0136 0.1698 4433TIP3 H269874 11.612 4.536 3.512 0.2541 1.1367 0.3158 4434TIP3 OH269875 10.872 3.623 3.039 -0.1596 -0.4051 -0.2146 4434TIP3 H169876 10.896 3.542 2.996 -0.8003 0.0126 -1.4186 4434TIP3 H269877 10.832 3.596 3.122 0.4938 -1.2648 -0.1752 4435TIP3 OH269878 0.849 1.700 7.897 -0.5828 -0.1104 -0.0659 4435TIP3 H169879 0.754 1.692 7.912 -0.9976 2.7119 -0.6098 4435TIP3 H269880 0.873 1.780 7.942 1.6245 -0.8256 0.1262 4436TIP3 OH269881 3.794 7.893 11.807 -0.4874 0.1856 0.3386 4436TIP3 H169882 3.721 7.935 11.853 -0.5132 -1.2278 1.6984 4436TIP3 H269883 3.858 7.962 11.795 -1.4661 1.1344 0.4122 4437TIP3 OH269884 4.529 1.901 1.045 0.1562 -0.3885 -0.5870 4437TIP3 H169885 4.512 1.816 1.087 -0.1191 -0.3415 -0.6009 4437TIP3 H269886 4.501 1.965 1.110 0.5786 -0.3055 -0.4879 4438TIP3 OH269887 3.044 7.644 3.333 0.2426 0.3964 0.6003 4438TIP3 H169888 2.957 7.610 3.353 0.0550 0.5105 0.0014 4438TIP3 H269889 3.104 7.572 3.355 0.0041 0.3303 1.0418 4439TIP3 OH269890 5.039 10.154 9.315 -0.0463 0.1812 0.1266 4439TIP3 H169891 5.016 10.238 9.275 0.5177 0.0617 -0.4636 4439TIP3 H269892 4.974 10.092 9.281 0.9017 -0.0856 -1.2684 4440TIP3 OH269893 0.285 4.248 8.892 -1.0381 -0.4760 0.0148 4440TIP3 H169894 0.351 4.293 8.944 -1.5334 -1.9805 2.1101 4440TIP3 H269895 0.293 4.156 8.918 -3.2791 -0.8443 -0.3685 4441TIP3 OH269896 7.614 4.036 3.380 -0.0801 0.1026 0.2020 4441TIP3 H169897 7.695 4.064 3.338 -0.5913 1.8336 0.2756 4441TIP3 H269898 7.577 4.117 3.417 -1.4801 -0.7590 0.7817 4442TIP3 OH269899 10.476 5.030 12.389 0.2289 -0.2430 -0.2850 4442TIP3 H169900 10.545 5.009 12.326 0.3931 -1.2983 0.2162 4442TIP3 H269901 10.418 4.954 12.386 -1.6231 1.1284 -1.5947 4443TIP3 OH269902 4.093 10.896 12.026 0.1457 -0.3634 -0.5694 4443TIP3 H169903 4.026 10.961 12.003 2.4721 1.8080 -1.7335 4443TIP3 H269904 4.145 10.939 12.094 -0.0905 -2.3474 0.9383 4444TIP3 OH269905 7.331 4.770 3.253 -0.1887 -0.0388 -0.4146 4444TIP3 H169906 7.266 4.713 3.294 0.4272 -0.8417 -0.5300 4444TIP3 H269907 7.354 4.724 3.172 1.9659 -0.7881 0.5591 4445TIP3 OH269908 4.295 1.892 3.028 0.0802 -0.2759 0.8265 4445TIP3 H169909 4.317 1.985 3.030 -1.0989 0.0832 -0.7076 4445TIP3 H269910 4.203 1.889 3.052 -0.2976 -0.8630 -0.6069 4446TIP3 OH269911 8.142 1.447 1.601 -0.2875 0.2585 0.5004 4446TIP3 H169912 8.146 1.366 1.550 -0.5322 -0.6542 1.8779 4446TIP3 H269913 8.061 1.441 1.651 0.3428 0.7201 1.6245 4447TIP3 OH269914 4.453 9.297 9.646 -0.2671 0.0538 -0.7543 4447TIP3 H169915 4.400 9.351 9.588 1.2950 3.5050 0.7339 4447TIP3 H269916 4.543 9.310 9.615 0.3183 -0.2629 0.7373 4448TIP3 OH269917 2.424 11.707 5.048 -0.6734 0.0611 -0.5793 4448TIP3 H169918 2.433 11.798 5.022 -1.0963 0.6690 1.2572 4448TIP3 H269919 2.361 11.708 5.121 0.2709 -1.5144 0.3351 4449TIP3 OH269920 3.542 4.893 3.390 -0.4304 -0.4739 -0.0803 4449TIP3 H169921 3.506 4.827 3.330 -2.1127 1.5800 -1.4841 4449TIP3 H269922 3.545 4.973 3.338 1.4897 0.6107 1.5812 4450TIP3 OH269923 2.701 11.473 2.712 0.6886 0.2243 0.0418 4450TIP3 H169924 2.779 11.423 2.734 0.3641 0.4764 1.9556 4450TIP3 H269925 2.728 11.529 2.639 1.8702 -0.6780 -0.2401 4451TIP3 OH269926 5.485 6.787 9.083 0.0411 0.1452 -0.3165 4451TIP3 H169927 5.463 6.880 9.085 2.1194 0.6704 0.3596 4451TIP3 H269928 5.515 6.772 8.994 -0.5544 0.0258 -0.5059 4452TIP3 OH269929 4.294 9.931 3.498 -0.3840 -0.1166 0.1725 4452TIP3 H169930 4.384 9.960 3.514 -0.1701 0.8396 -2.2972 4452TIP3 H269931 4.286 9.849 3.547 1.3188 0.5287 1.6522 4453TIP3 OH269932 7.674 5.575 8.718 -0.2360 -0.3637 -0.2282 4453TIP3 H169933 7.631 5.639 8.776 1.7004 0.1201 0.7457 4453TIP3 H269934 7.757 5.615 8.695 -0.5463 -0.9650 -2.6594 4454TIP3 OH269935 8.050 5.623 2.399 0.1414 -0.6212 0.2724 4454TIP3 H169936 8.071 5.580 2.482 -0.9821 -3.8222 -0.9092 4454TIP3 H269937 7.964 5.663 2.413 -0.5950 -2.1583 0.4170 4455TIP3 OH269938 0.598 5.347 1.190 0.6983 -0.0477 0.4433 4455TIP3 H169939 0.517 5.371 1.146 0.5689 1.4965 1.4556 4455TIP3 H269940 0.621 5.424 1.243 1.6530 -1.2568 1.8694 4456TIP3 OH269941 7.566 10.613 12.690 -0.2104 -0.2790 1.0383 4456TIP3 H169942 7.555 10.585 12.599 -0.6989 0.2423 0.9292 4456TIP3 H269943 7.649 10.662 12.690 -0.1605 -0.3635 0.8901 4457TIP3 OH269944 11.051 6.507 10.103 0.3586 0.0282 0.3119 4457TIP3 H169945 11.123 6.475 10.156 0.0337 -0.7269 0.3044 4457TIP3 H269946 10.974 6.499 10.159 0.1641 0.1309 0.0656 4458TIP3 OH269947 2.732 3.538 4.021 0.9135 0.1060 0.1424 4458TIP3 H169948 2.760 3.507 4.107 -0.5833 -0.0408 0.6032 4458TIP3 H269949 2.707 3.458 3.974 -0.2110 0.3478 0.3098 4459TIP3 OH269950 8.434 8.311 4.350 -0.1098 0.0430 -0.6185 4459TIP3 H169951 8.381 8.239 4.384 -0.4688 0.4343 -0.3179 4459TIP3 H269952 8.506 8.269 4.303 -0.1282 -0.5090 -0.1654 4460TIP3 OH269953 3.301 5.990 3.064 0.2422 0.0778 0.3839 4460TIP3 H169954 3.263 5.909 3.030 0.7911 -0.4975 1.1043 4460TIP3 H269955 3.366 6.015 2.999 0.4773 -0.3848 0.4373 4461TIP3 OH269956 9.139 11.692 9.039 -0.6772 0.0232 0.4901 4461TIP3 H169957 9.107 11.773 8.999 -0.5603 -0.4178 -0.5216 4461TIP3 H269958 9.060 11.651 9.075 -0.8375 0.2776 0.4374 4462TIP3 OH269959 1.742 5.924 0.579 0.4836 0.5653 -0.7566 4462TIP3 H169960 1.802 5.960 0.644 0.7008 -0.9556 -0.0912 4462TIP3 H269961 1.746 5.829 0.591 -1.6814 0.3796 -1.0141 4463TIP3 OH269962 7.347 4.352 4.809 -0.3958 0.3832 -0.0335 4463TIP3 H169963 7.427 4.303 4.825 -0.8098 -0.4212 -0.3637 4463TIP3 H269964 7.365 4.439 4.844 0.8953 0.4478 -0.7710 4464TIP3 OH269965 4.950 9.403 10.837 -0.0234 -0.4432 0.0478 4464TIP3 H169966 5.024 9.450 10.798 -0.4831 -0.5488 -1.0061 4464TIP3 H269967 4.879 9.415 10.774 -0.4009 -1.8041 0.1826 4465TIP3 OH269968 3.465 3.407 0.631 -0.0910 -0.0193 0.1767 4465TIP3 H169969 3.427 3.461 0.562 -1.4599 -1.2335 -0.0706 4465TIP3 H269970 3.423 3.437 0.711 -0.7333 -0.5727 0.0600 4466TIP3 OH269971 6.829 5.206 10.797 0.2882 0.0154 -0.1143 4466TIP3 H169972 6.877 5.288 10.806 0.3330 0.2081 -1.8539 4466TIP3 H269973 6.737 5.230 10.810 0.2747 0.4120 -0.8714 4467TIP3 OH269974 2.087 5.901 10.496 -0.2924 -0.3679 -0.3280 4467TIP3 H169975 2.100 5.859 10.411 1.3598 -0.6281 0.0209 4467TIP3 H269976 2.111 5.992 10.481 -1.6048 -0.0320 -0.5140 4468TIP3 OH269977 4.339 10.044 0.125 -0.0848 0.2605 -0.2558 4468TIP3 H169978 4.427 10.077 0.110 0.2126 -0.1756 0.4996 4468TIP3 H269979 4.333 10.032 0.219 -1.5267 1.8683 -0.1010 4469TIP3 OH269980 10.240 1.406 10.025 -0.2532 -0.4295 -0.3135 4469TIP3 H169981 10.223 1.321 9.984 0.8830 -0.5069 -0.6632 4469TIP3 H269982 10.174 1.413 10.095 -0.3654 -1.5881 -0.2840 4470TIP3 OH269983 6.625 10.648 9.308 0.1792 0.7713 0.2985 4470TIP3 H169984 6.582 10.603 9.236 -0.5288 2.0280 -0.0912 4470TIP3 H269985 6.668 10.724 9.267 3.4998 -0.7916 0.5143 4471TIP3 OH269986 8.884 1.717 9.137 0.1710 -0.2489 -0.1923 4471TIP3 H169987 8.795 1.685 9.149 0.3278 -0.5846 0.1068 4471TIP3 H269988 8.888 1.798 9.187 0.0973 -0.3514 -0.0196 4472TIP3 OH269989 6.476 1.167 2.921 0.7012 0.3802 0.1915 4472TIP3 H169990 6.483 1.261 2.904 0.6565 0.4993 0.8423 4472TIP3 H269991 6.485 1.127 2.834 -0.6458 1.0455 -0.2821 4473TIP3 OH269992 6.763 2.063 9.183 0.1480 0.1222 0.3055 4473TIP3 H169993 6.747 2.085 9.274 -2.0222 0.8252 -0.1908 4473TIP3 H269994 6.740 1.970 9.176 3.5734 -0.9518 1.1040 4474TIP3 OH269995 11.520 8.268 11.830 -0.5577 0.5096 0.2244 4474TIP3 H169996 11.599 8.220 11.806 0.5417 1.7015 1.2210 4474TIP3 H269997 11.481 8.216 11.900 -1.3854 -0.7327 -1.1124 4475TIP3 OH269998 2.181 10.118 3.668 0.2138 -0.0944 -0.2057 4475TIP3 H169999 2.183 10.023 3.675 0.6517 -0.1767 -1.1932 4475TIP3 H270000 2.217 10.136 3.581 -0.1291 0.9590 -0.1452 4476TIP3 OH270001 6.248 9.981 0.927 0.1303 0.0900 0.4143 4476TIP3 H170002 6.293 10.062 0.951 -1.7630 0.6022 2.6594 4476TIP3 H270003 6.282 9.916 0.989 -0.8541 0.0452 0.9189 4477TIP3 OH270004 4.550 7.137 4.077 -0.9223 -0.5906 -0.5550 4477TIP3 H170005 4.625 7.078 4.083 -0.1977 0.4146 0.6853 4477TIP3 H270006 4.474 7.079 4.081 -0.3150 -1.4054 3.3944 4478TIP3 OH270007 0.408 6.676 10.569 -0.0209 -0.3983 -0.3022 4478TIP3 H170008 0.468 6.629 10.626 -0.4267 -1.4069 -0.6798 4478TIP3 H270009 0.340 6.612 10.547 -0.7968 0.4796 -0.5312 4479TIP3 OH270010 8.646 2.100 8.292 -0.0880 -0.1169 -0.4371 4479TIP3 H170011 8.569 2.155 8.278 0.7927 0.7937 -1.8752 4479TIP3 H270012 8.711 2.159 8.329 -0.2282 -1.0151 1.3359 4480TIP3 OH270013 11.481 10.064 2.370 0.2101 -0.2504 -0.3175 4480TIP3 H170014 11.438 9.983 2.342 0.1958 -0.0505 -0.8898 4480TIP3 H270015 11.410 10.129 2.372 0.5327 0.1770 -1.6589 4481TIP3 OH270016 9.030 4.126 12.887 -0.6075 0.3190 0.1316 4481TIP3 H170017 9.024 4.098 12.796 -1.3726 1.8832 -0.3342 4481TIP3 H270018 8.939 4.139 12.915 -0.5010 -1.7830 1.6964 4482TIP3 OH270019 4.464 1.687 11.785 0.1303 -0.5322 -0.6119 4482TIP3 H170020 4.520 1.763 11.802 0.3723 -1.1102 1.3480 4482TIP3 H270021 4.524 1.619 11.755 0.4360 -1.0032 1.0213 4483TIP3 OH270022 7.193 6.714 11.998 -0.1431 -0.0160 0.3625 4483TIP3 H170023 7.131 6.759 12.055 -1.1300 0.5027 -1.0483 4483TIP3 H270024 7.252 6.783 11.966 -0.5710 -0.0062 -0.4416 4484TIP3 OH270025 11.425 10.109 0.208 0.3241 0.0606 -0.7058 4484TIP3 H170026 11.489 10.038 0.203 1.4132 0.7594 1.9140 4484TIP3 H270027 11.474 10.185 0.236 -1.2368 1.3095 -1.1798 4485TIP3 OH270028 0.133 2.011 10.514 0.0858 -0.5913 -0.5311 4485TIP3 H170029 0.202 2.021 10.449 -0.1195 0.8228 -0.5558 4485TIP3 H270030 0.179 1.994 10.596 0.3567 -2.0734 -0.9611 4486TIP3 OH270031 7.951 11.214 9.747 -0.5490 0.3158 -0.4696 4486TIP3 H170032 7.939 11.127 9.711 -0.8252 0.6651 -1.2495 4486TIP3 H270033 7.991 11.200 9.833 0.4315 -0.5121 -1.0502 4487TIP3 OH270034 11.400 4.683 1.388 0.6058 -0.1459 0.2156 4487TIP3 H170035 11.460 4.746 1.349 -0.6770 -0.0197 -1.6902 4487TIP3 H270036 11.325 4.736 1.416 -0.0092 -0.6834 -0.3943 4488TIP3 OH270037 0.123 4.925 9.874 -0.0346 -0.2169 -0.2261 4488TIP3 H170038 0.093 4.840 9.843 2.6852 -1.3213 -0.0592 4488TIP3 H270039 0.161 4.907 9.960 -1.5929 1.6518 0.9296 4489TIP3 OH270040 4.796 7.604 8.992 -0.1455 0.5999 -0.2163 4489TIP3 H170041 4.835 7.670 8.935 -1.9784 0.7993 -1.3206 4489TIP3 H270042 4.710 7.588 8.955 0.3830 -2.8383 -0.2938 4490TIP3 OH270043 2.785 7.329 3.247 -0.1094 -0.1135 0.3201 4490TIP3 H170044 2.769 7.235 3.254 0.6529 -0.1719 1.5960 4490TIP3 H270045 2.849 7.348 3.316 3.2924 0.5551 -2.7258 4491TIP3 OH270046 6.772 11.359 3.747 0.1905 -0.5013 0.1175 4491TIP3 H170047 6.863 11.388 3.755 0.2848 -0.5952 -0.5983 4491TIP3 H270048 6.737 11.410 3.674 0.1621 -1.6877 -0.7085 4492TIP3 OH270049 11.523 10.932 2.473 -0.1686 -0.3951 -0.8449 4492TIP3 H170050 11.547 11.024 2.488 0.4582 -0.6720 -0.0805 4492TIP3 H270051 11.607 10.888 2.457 -0.5546 -0.6480 -2.3227 4493TIP3 OH270052 3.415 0.898 12.039 -0.2239 -0.2889 0.4718 4493TIP3 H170053 3.439 0.872 11.950 1.5083 -1.8081 1.3151 4493TIP3 H270054 3.444 0.989 12.047 2.0589 -0.9515 0.2677 4494TIP3 OH270055 1.217 2.516 12.599 -0.5236 -0.3977 -0.1710 4494TIP3 H170056 1.126 2.512 12.629 0.0666 -1.2651 1.6147 4494TIP3 H270057 1.218 2.464 12.518 -2.0513 1.5836 -1.6001 4495TIP3 OH270058 0.223 5.109 4.481 -0.1827 -0.3009 0.0362 4495TIP3 H170059 0.290 5.050 4.516 -0.6202 -0.5767 0.4130 4495TIP3 H270060 0.180 5.145 4.558 -1.2286 -0.9962 -0.1997 4496TIP3 OH270061 5.337 1.795 10.766 -0.4612 0.3993 0.1735 4496TIP3 H170062 5.368 1.777 10.855 -2.9560 0.0880 1.0539 4496TIP3 H270063 5.404 1.756 10.709 -0.9037 -3.5022 1.9516 4497TIP3 OH270064 11.157 8.939 2.412 -0.4221 0.6511 -0.6447 4497TIP3 H170065 11.084 8.996 2.388 -1.5533 0.5645 2.2220 4497TIP3 H270066 11.219 8.996 2.457 0.1491 0.2703 -0.9388 4498TIP3 OH270067 0.083 2.503 10.128 0.1123 -0.2254 0.3220 4498TIP3 H170068 0.055 2.445 10.057 1.1610 1.2832 -1.4080 4498TIP3 H270069 0.178 2.495 10.130 0.4423 2.3879 -0.9240 4499TIP3 OH270070 6.942 7.090 10.906 -0.2857 -0.0951 -0.2083 4499TIP3 H170071 6.875 7.027 10.880 -0.5463 -0.0938 0.4330 4499TIP3 H270072 6.895 7.172 10.919 -0.4526 -0.4461 1.7285 4500TIP3 OH270073 9.402 3.775 4.969 0.2939 0.8390 -0.7039 4500TIP3 H170074 9.337 3.756 5.036 0.0958 0.4333 -1.0018 4500TIP3 H270075 9.364 3.847 4.918 -0.2178 0.2036 -1.2527 4501TIP3 OH270076 7.768 10.252 3.956 0.3348 -0.0886 -0.1256 4501TIP3 H170077 7.829 10.325 3.960 -0.4532 0.5870 -0.1380 4501TIP3 H270078 7.719 10.265 3.875 -2.6604 1.7595 1.7633 4502TIP3 OH270079 6.130 10.086 10.356 -0.1496 -0.4689 0.3066 4502TIP3 H170080 6.206 10.030 10.369 1.8378 2.2155 1.0479 4502TIP3 H270081 6.137 10.116 10.266 -1.1034 -1.1937 -0.0289 4503TIP3 OH270082 2.918 8.386 12.160 -0.2871 -0.0061 -0.2253 4503TIP3 H170083 2.897 8.294 12.144 -0.9530 0.2258 -0.7267 4503TIP3 H270084 2.859 8.412 12.231 1.5260 -0.5858 1.6076 4504TIP3 OH270085 7.754 8.575 10.500 -0.2977 -0.2074 -0.4949 4504TIP3 H170086 7.784 8.603 10.586 1.3740 0.0031 -1.0953 4504TIP3 H270087 7.729 8.655 10.455 0.2071 -0.1580 -0.6910 4505TIP3 OH270088 2.170 10.175 2.274 0.2664 0.0789 -0.0142 4505TIP3 H170089 2.099 10.151 2.215 -1.3550 -0.3620 1.9793 4505TIP3 H270090 2.136 10.252 2.321 -0.1273 -1.7252 2.8820 4506TIP3 OH270091 0.932 1.763 3.119 0.1918 0.0074 -0.1625 4506TIP3 H170092 0.912 1.671 3.139 0.2552 -0.4982 -2.1640 4506TIP3 H270093 0.956 1.801 3.203 -1.1443 -1.4550 0.9600 4507TIP3 OH270094 10.504 6.353 11.275 0.2627 0.3847 -1.1136 4507TIP3 H170095 10.461 6.306 11.203 0.3698 -0.6393 -0.5383 4507TIP3 H270096 10.483 6.445 11.260 0.4463 0.2208 -2.5650 4508TIP3 OH270097 4.890 2.602 11.734 -0.1921 -0.0083 -0.0748 4508TIP3 H170098 4.828 2.671 11.758 1.1409 0.5392 2.2074 4508TIP3 H270099 4.880 2.590 11.640 -3.4677 0.2765 0.1550 4509TIP3 OH270100 9.813 3.754 12.174 0.2378 0.1889 -0.0256 4509TIP3 H170101 9.720 3.735 12.184 0.1663 0.1830 -0.6869 4509TIP3 H270102 9.847 3.754 12.264 -0.6650 1.6270 0.3576 4510TIP3 OH270103 3.369 9.020 11.019 0.1464 -0.3662 -0.5297 4510TIP3 H170104 3.372 9.101 11.070 0.3393 -0.6061 -0.1587 4510TIP3 H270105 3.376 9.049 10.928 1.8468 -0.0715 -0.3347 4511TIP3 OH270106 10.340 4.793 2.109 -0.0692 0.9686 -0.2894 4511TIP3 H170107 10.319 4.740 2.032 0.3555 1.6043 -0.8504 4511TIP3 H270108 10.257 4.797 2.157 -0.5016 1.0646 -1.0214 4512TIP3 OH270109 1.321 7.837 3.098 -0.4863 0.0090 -0.0665 4512TIP3 H170110 1.374 7.802 3.026 0.2909 2.5944 -0.8520 4512TIP3 H270111 1.310 7.762 3.157 4.1854 -0.7582 0.2350 4513TIP3 OH270112 0.679 11.204 12.813 -0.5334 -0.2764 -0.4511 4513TIP3 H170113 0.587 11.180 12.815 -0.1837 -1.6638 0.5155 4513TIP3 H270114 0.725 11.121 12.797 0.6297 0.0273 1.0693 4514TIP3 OH270115 10.982 8.441 4.007 0.0800 -0.4247 0.5383 4514TIP3 H170116 10.964 8.369 3.947 -0.5407 -0.8361 1.1999 4514TIP3 H270117 10.896 8.474 4.032 0.3093 -0.5133 1.4913 4515TIP3 OH270118 3.988 5.191 2.683 -0.0842 -0.3656 -0.1294 4515TIP3 H170119 4.053 5.134 2.643 1.3951 -0.9981 2.9264 4515TIP3 H270120 3.914 5.134 2.702 -0.6069 -0.1582 -1.4462 4516TIP3 OH270121 10.660 6.233 12.444 -0.2099 0.0395 0.1474 4516TIP3 H170122 10.681 6.159 12.500 1.4983 0.3106 -0.0689 4516TIP3 H270123 10.638 6.194 12.359 -0.9060 -0.2753 0.4657 4517TIP3 OH270124 10.948 10.513 0.336 -0.6187 0.4465 -0.4973 4517TIP3 H170125 10.917 10.474 0.255 1.1963 -1.8531 -0.1716 4517TIP3 H270126 11.041 10.491 0.340 -0.0794 2.5965 1.0611 4518TIP3 OH270127 0.566 11.140 9.442 0.6755 0.8501 -0.2357 4518TIP3 H170128 0.527 11.225 9.421 -1.1597 -0.0183 -0.5054 4518TIP3 H270129 0.492 11.084 9.465 1.7832 -0.8471 -0.6101 4519TIP3 OH270130 8.817 9.905 12.297 0.2565 -0.2602 -0.6345 4519TIP3 H170131 8.807 9.999 12.285 -1.3080 -0.4707 -1.2989 4519TIP3 H270132 8.727 9.872 12.303 0.6960 -1.2829 3.4581 4520TIP3 OH270133 10.120 7.737 8.014 0.6929 0.2944 -0.1817 4520TIP3 H170134 10.176 7.757 7.939 1.2467 1.1999 0.4559 4520TIP3 H270135 10.139 7.806 8.078 -2.0392 1.3605 -0.3865 4521TIP3 OH270136 7.210 6.677 0.850 -0.1725 0.4888 0.2476 4521TIP3 H170137 7.270 6.751 0.849 0.7257 -0.1884 -1.6525 4521TIP3 H270138 7.225 6.633 0.766 -0.0619 -2.3305 1.6181 4522TIP3 OH270139 8.459 7.003 12.749 0.2470 0.0131 0.3102 4522TIP3 H170140 8.385 6.953 12.782 -0.6375 1.3006 0.3302 4522TIP3 H270141 8.536 6.952 12.776 -0.6125 -2.0086 -0.8023 4523TIP3 OH270142 3.107 3.717 8.644 -0.0611 0.4270 -0.2443 4523TIP3 H170143 3.140 3.661 8.714 0.3872 -1.9216 -2.1934 4523TIP3 H270144 3.013 3.698 8.640 0.0909 -0.2536 -0.9048 4524TIP3 OH270145 8.520 10.929 2.356 -0.4877 -0.0424 0.2088 4524TIP3 H170146 8.522 10.976 2.439 -0.3302 0.9170 -0.3113 4524TIP3 H270147 8.507 10.998 2.291 -0.7218 -0.7878 -0.5507 4525TIP3 OH270148 10.860 6.567 12.307 0.2824 -0.3731 -0.4891 4525TIP3 H170149 10.808 6.641 12.275 -3.7224 -2.2047 1.1269 4525TIP3 H270150 10.869 6.583 12.401 -0.9846 -2.0188 -0.0447 4526TIP3 OH270151 11.169 8.381 9.149 1.3091 0.1652 0.5019 4526TIP3 H170152 11.095 8.320 9.149 1.5681 -0.1646 1.0958 4526TIP3 H270153 11.189 8.395 9.242 2.3427 -0.1962 0.3529 4527TIP3 OH270154 4.214 2.616 4.022 0.4256 -0.0356 0.3295 4527TIP3 H170155 4.150 2.653 3.962 0.1829 0.4869 0.9023 4527TIP3 H270156 4.164 2.554 4.075 0.4835 0.0466 0.4813 4528TIP3 OH270157 7.727 11.041 4.074 0.1494 -0.2823 0.4858 4528TIP3 H170158 7.738 11.064 4.166 -0.0653 1.0337 0.2055 4528TIP3 H270159 7.673 11.112 4.038 -0.1841 -1.0309 -0.5460 4529TIP3 OH270160 11.837 11.469 12.544 0.4174 0.5342 0.4193 4529TIP3 H170161 11.919 11.424 12.561 0.5940 0.9333 0.6159 4529TIP3 H270162 11.843 11.498 12.453 0.0527 -0.3648 0.0982 4530TIP3 OH270163 11.158 2.195 2.700 0.6184 -0.5353 -0.0688 4530TIP3 H170164 11.212 2.249 2.758 -1.3423 1.5305 -0.0179 4530TIP3 H270165 11.138 2.117 2.752 1.4362 -0.1476 0.8675 4531TIP3 OH270166 4.133 2.344 11.768 0.4522 -0.1875 -0.7279 4531TIP3 H170167 4.143 2.263 11.819 1.6229 -0.2675 -1.0574 4531TIP3 H270168 4.049 2.333 11.724 -1.1965 0.4004 2.0351 4532TIP3 OH270169 8.511 11.534 7.646 -0.5769 0.5113 0.3861 4532TIP3 H170170 8.514 11.470 7.576 -0.8085 -1.4606 2.0732 4532TIP3 H270171 8.428 11.516 7.691 0.3290 0.5231 2.1703 4533TIP3 OH270172 1.292 9.608 2.472 -0.5573 0.5241 0.1071 4533TIP3 H170173 1.312 9.530 2.420 -0.2877 -1.1132 2.5474 4533TIP3 H270174 1.229 9.656 2.418 -1.4789 -1.8386 -1.0750 4534TIP3 OH270175 4.510 1.523 11.436 -0.4155 -0.4763 0.0564 4534TIP3 H170176 4.582 1.555 11.490 1.4754 -2.9349 -0.8162 4534TIP3 H270177 4.480 1.600 11.388 2.2152 0.5338 -0.1598 4535TIP3 OH270178 9.274 2.752 9.560 0.3429 0.1477 -0.2429 4535TIP3 H170179 9.339 2.809 9.601 0.0144 0.3224 0.0479 4535TIP3 H270180 9.309 2.664 9.572 0.2845 0.2011 0.3715 4536TIP3 OH270181 6.462 3.436 11.122 0.0740 0.7722 -0.0526 4536TIP3 H170182 6.552 3.434 11.154 -0.2386 -0.1083 0.8186 4536TIP3 H270183 6.426 3.518 11.156 0.6485 1.3347 -0.7512 4537TIP3 OH270184 3.514 8.556 9.666 -0.5594 0.0319 0.3014 4537TIP3 H170185 3.454 8.630 9.679 -2.3904 -1.4120 0.5468 4537TIP3 H270186 3.488 8.492 9.733 1.1317 -0.7603 0.2596 4538TIP3 OH270187 5.246 6.913 2.773 -0.1883 -0.2328 -0.5182 4538TIP3 H170188 5.195 6.956 2.704 -0.4371 0.0086 -0.1858 4538TIP3 H270189 5.193 6.923 2.852 -0.5469 -1.6755 -0.5376 4539TIP3 OH270190 9.048 3.943 12.619 0.3405 0.0448 0.6465 4539TIP3 H170191 9.042 3.866 12.562 -3.9558 0.3636 0.2939 4539TIP3 H270192 9.076 4.013 12.560 -1.5043 -0.1701 -0.6033 4540TIP3 OH270193 11.482 4.479 11.198 0.9382 -0.4894 -0.0901 4540TIP3 H170194 11.400 4.458 11.243 0.0071 -4.7305 -3.1075 4540TIP3 H270195 11.456 4.536 11.126 1.2022 0.4692 0.5532 4541TIP3 OH270196 3.061 1.020 11.236 0.6465 -0.1772 -0.1140 4541TIP3 H170197 3.011 1.052 11.161 -0.0876 0.2501 0.5408 4541TIP3 H270198 3.087 0.932 11.212 1.0481 0.2089 -1.1652 4542TIP3 OH270199 10.986 6.260 10.488 0.2252 0.1254 -0.0507 4542TIP3 H170200 11.066 6.236 10.535 -0.9053 -1.2198 1.2891 4542TIP3 H270201 10.980 6.354 10.498 2.0186 0.3750 -0.8493 4543TIP3 OH270202 0.093 5.343 10.869 -0.3273 0.2696 -0.3165 4543TIP3 H170203 0.058 5.414 10.922 -2.3114 -0.2026 -0.9087 4543TIP3 H270204 0.138 5.388 10.797 0.4557 0.9001 0.5430 4544TIP3 OH270205 3.533 8.038 11.863 -0.3011 -0.1578 0.6259 4544TIP3 H170206 3.484 7.976 11.918 0.1509 -2.0449 -0.9665 4544TIP3 H270207 3.470 8.107 11.844 -0.9876 -0.3449 2.0743 4545TIP3 OH270208 4.336 2.624 4.403 -1.0935 -0.2365 -0.1065 4545TIP3 H170209 4.423 2.645 4.438 -1.0589 -0.0438 -0.3031 4545TIP3 H270210 4.351 2.545 4.350 -1.3137 -1.0528 1.0122 4546TIP3 OH270211 10.686 8.850 2.706 -0.1854 -0.2708 -0.1219 4546TIP3 H170212 10.662 8.828 2.796 -1.0078 -0.7450 -0.4490 4546TIP3 H270213 10.746 8.924 2.715 -2.4003 1.5483 0.7118 4547TIP3 OH270214 8.185 5.627 11.313 -0.4600 0.1541 0.0800 4547TIP3 H170215 8.253 5.694 11.304 0.8288 -0.8980 1.4574 4547TIP3 H270216 8.120 5.665 11.372 -0.5718 0.7889 -0.4465 4548TIP3 OH270217 9.721 3.059 8.605 -0.1042 -0.2203 0.1036 4548TIP3 H170218 9.653 3.109 8.559 1.0987 2.2604 0.8476 4548TIP3 H270219 9.750 2.995 8.541 -1.3812 0.3519 -1.1194 4549TIP3 OH270220 0.790 11.347 2.135 -0.0063 -0.1578 0.3544 4549TIP3 H170221 0.867 11.357 2.078 -0.1782 -0.7052 0.0191 4549TIP3 H270222 0.821 11.371 2.222 0.9193 -1.6849 0.4803 4550TIP3 OH270223 9.429 0.757 0.846 -0.0473 0.7480 -0.1072 4550TIP3 H170224 9.422 0.801 0.761 0.1998 1.8899 0.4363 4550TIP3 H270225 9.390 0.671 0.832 1.2647 0.3662 -1.7490 4551TIP3 OH270226 5.916 3.850 0.660 -0.3124 0.1586 1.2082 4551TIP3 H170227 5.890 3.795 0.733 0.1138 2.8360 3.5772 4551TIP3 H270228 5.838 3.856 0.605 -1.3637 -0.2433 2.5988 4552TIP3 OH270229 10.963 5.326 2.874 -0.0636 0.1668 0.4258 4552TIP3 H170230 11.048 5.353 2.910 0.5441 0.9363 -1.4539 4552TIP3 H270231 10.901 5.385 2.915 0.4571 0.3234 1.0093 4553TIP3 OH270232 7.670 0.273 9.143 -0.4505 -0.2295 0.2004 4553TIP3 H170233 7.763 0.276 9.121 -0.3376 0.4248 0.7430 4553TIP3 H270234 7.627 0.259 9.059 0.1370 -0.5464 -0.0564 4554TIP3 OH270235 11.068 9.512 4.222 -0.4385 0.1774 0.1492 4554TIP3 H170236 10.994 9.466 4.262 0.1449 -0.3154 0.6883 4554TIP3 H270237 11.143 9.491 4.279 -0.3173 2.5260 0.9317 4555TIP3 OH270238 11.599 3.250 1.704 1.0004 0.2785 -0.4602 4555TIP3 H170239 11.613 3.344 1.700 0.6737 0.5583 2.6511 4555TIP3 H270240 11.684 3.214 1.732 0.4442 -0.0335 0.8721 4556TIP3 OH270241 2.406 0.655 11.418 -0.4614 0.0266 0.0256 4556TIP3 H170242 2.394 0.702 11.501 0.1444 2.1256 -1.0290 4556TIP3 H270243 2.325 0.672 11.369 0.5116 1.5796 -1.0981 4557TIP3 OH270244 9.763 10.500 11.319 -0.7124 -0.2298 -0.5390 4557TIP3 H170245 9.830 10.438 11.347 0.1130 0.7002 -0.4092 4557TIP3 H270246 9.772 10.574 11.379 -0.4523 0.8120 -1.8244 4558TIP3 OH270247 4.821 4.955 9.476 0.6017 0.7037 -0.6293 4558TIP3 H170248 4.769 5.007 9.416 1.0114 1.1030 -0.6378 4558TIP3 H270249 4.900 5.006 9.492 0.7807 0.3215 -0.2407 4559TIP3 OH270250 3.775 9.927 8.317 0.3130 -0.2466 0.5108 4559TIP3 H170251 3.829 9.850 8.330 0.2038 -0.6192 -1.0364 4559TIP3 H270252 3.685 9.894 8.319 0.2822 -0.2610 -0.6686 4560TIP3 OH270253 9.585 0.943 3.159 -0.5174 0.2971 0.0689 4560TIP3 H170254 9.600 0.865 3.105 0.7973 0.1598 0.5802 4560TIP3 H270255 9.499 0.929 3.198 -0.3398 -0.8727 0.0906 4561TIP3 OH270256 8.647 10.918 12.033 -0.2528 -0.1386 -0.1877 4561TIP3 H170257 8.633 10.888 11.943 0.6772 2.2530 -1.1983 4561TIP3 H270258 8.727 10.970 12.029 -0.1971 0.0439 2.0435 4562TIP3 OH270259 10.357 10.265 10.413 0.3678 -0.0875 -0.5891 4562TIP3 H170260 10.422 10.204 10.447 1.1068 0.1511 -1.5516 4562TIP3 H270261 10.314 10.217 10.342 -1.2477 -0.6284 0.6717 4563TIP3 OH270262 6.089 10.623 4.297 -0.0025 0.4185 0.6350 4563TIP3 H170263 6.043 10.671 4.228 1.7255 0.4762 -0.5390 4563TIP3 H270264 6.113 10.540 4.255 0.3052 0.0863 1.4576 4564TIP3 OH270265 10.187 6.441 11.786 0.3027 0.0917 0.6101 4564TIP3 H170266 10.186 6.367 11.725 2.0814 1.3682 -1.1194 4564TIP3 H270267 10.269 6.430 11.835 0.7953 1.0562 0.0512 4565TIP3 OH270268 1.224 7.888 0.074 -0.3268 0.6984 0.1001 4565TIP3 H170269 1.130 7.876 0.060 -0.0854 -0.1849 -0.8686 4565TIP3 H270270 1.253 7.936 -0.004 -0.1050 1.7603 0.8109 4566TIP3 OH270271 3.540 7.234 3.768 0.2411 -0.0894 0.6349 4566TIP3 H170272 3.565 7.150 3.731 -2.4892 -0.7389 -0.0184 4566TIP3 H270273 3.444 7.233 3.767 -0.0627 1.0135 5.2334 4567TIP3 OH270274 10.141 8.559 4.867 -0.3129 0.2632 0.0393 4567TIP3 H170275 10.063 8.528 4.821 -0.4932 -0.2109 0.6528 4567TIP3 H270276 10.108 8.622 4.931 0.1289 2.4005 -1.7379 4568TIP3 OH270277 10.759 7.949 11.264 -0.4084 0.5099 0.4256 4568TIP3 H170278 10.795 7.944 11.353 0.7224 -2.5035 -0.0946 4568TIP3 H270279 10.728 7.860 11.246 1.2206 0.4748 -2.8904 4569TIP3 OH270280 10.442 9.493 12.181 0.3231 -0.0616 -0.4270 4569TIP3 H170281 10.533 9.499 12.208 0.5911 1.0366 -1.4839 4569TIP3 H270282 10.394 9.547 12.244 0.3559 -0.8199 0.2614 4570TIP3 OH270283 8.150 3.243 1.170 0.0709 -0.1051 -0.2245 4570TIP3 H170284 8.150 3.209 1.081 -3.3216 -0.2725 -0.2620 4570TIP3 H270285 8.131 3.166 1.225 -1.4647 0.5988 0.2686 4571TIP3 OH270286 7.795 8.881 4.781 0.1473 -0.4833 0.4365 4571TIP3 H170287 7.848 8.886 4.860 1.0598 1.4783 -0.2346 4571TIP3 H270288 7.817 8.960 4.732 -0.8630 -1.3202 -1.4906 4572TIP3 OH270289 8.412 10.717 3.205 -0.7675 0.0429 0.2858 4572TIP3 H170290 8.417 10.694 3.298 -0.3512 0.4136 0.3604 4572TIP3 H270291 8.375 10.805 3.205 -0.9915 -0.0534 0.0877 4573TIP3 OH270292 4.899 6.348 9.872 0.0542 0.1584 -0.2408 4573TIP3 H170293 4.975 6.377 9.923 0.4226 1.2440 -1.3476 4573TIP3 H270294 4.926 6.357 9.781 -0.9645 -0.6982 -0.6471 4574TIP3 OH270295 11.772 10.073 11.351 -0.2688 0.3397 0.2320 4574TIP3 H170296 11.819 9.995 11.321 0.8470 1.1438 -0.1617 4574TIP3 H270297 11.751 10.055 11.442 -1.2314 -0.9786 -0.2052 4575TIP3 OH270298 10.122 3.876 0.173 0.2697 -0.4405 -0.4345 4575TIP3 H170299 10.191 3.844 0.115 1.3222 0.2214 0.4097 4575TIP3 H270300 10.161 3.874 0.260 -1.6331 -2.4298 0.4453 4576TIP3 OH270301 8.453 10.931 10.431 0.1232 0.7971 0.6865 4576TIP3 H170302 8.450 10.835 10.421 -1.5301 0.7943 0.9844 4576TIP3 H270303 8.444 10.946 10.525 1.0091 1.2610 0.7158 4577TIP3 OH270304 4.737 6.031 8.278 0.2925 -0.0326 0.4879 4577TIP3 H170305 4.650 6.071 8.271 -1.2262 -3.1897 -0.5135 4577TIP3 H270306 4.790 6.079 8.215 -1.1986 0.8587 -0.1608 4578TIP3 OH270307 6.659 0.133 8.886 -0.6361 0.1350 0.2381 4578TIP3 H170308 6.713 0.071 8.934 -1.4438 0.5135 1.7013 4578TIP3 H270309 6.569 0.112 8.911 -1.2760 -0.7239 -2.4379 4579TIP3 OH270310 6.562 9.424 3.988 0.2350 0.2227 0.0804 4579TIP3 H170311 6.576 9.501 4.044 2.4370 -0.5920 0.7600 4579TIP3 H270312 6.537 9.355 4.050 0.2212 -0.0959 -0.2803 4580TIP3 OH270313 5.482 8.527 10.701 -0.4848 -0.7775 0.2588 4580TIP3 H170314 5.448 8.597 10.645 -0.9474 0.2755 1.7705 4580TIP3 H270315 5.405 8.476 10.727 -0.8202 0.6848 2.4452 4581TIP3 OH270316 4.306 0.383 10.080 0.3936 0.1929 -0.0357 4581TIP3 H170317 4.402 0.380 10.079 0.4862 1.3038 1.4087 4581TIP3 H270318 4.282 0.331 10.156 0.1361 3.0878 2.0531 4582TIP3 OH270319 2.063 0.655 2.239 1.0601 0.2007 -0.2204 4582TIP3 H170320 2.144 0.660 2.290 1.1522 1.8509 -0.4710 4582TIP3 H270321 1.998 0.623 2.302 1.5016 0.7121 0.5172 4583TIP3 OH270322 9.153 7.138 11.880 -0.3287 0.4248 0.0816 4583TIP3 H170323 9.173 7.221 11.923 -0.9002 2.8362 -3.8286 4583TIP3 H270324 9.060 7.145 11.857 -0.4119 -1.3668 -0.2406 4584TIP3 OH270325 0.186 7.462 12.121 0.2665 -0.8368 -0.7247 4584TIP3 H170326 0.230 7.379 12.140 0.1174 -0.4998 1.3246 4584TIP3 H270327 0.098 7.437 12.094 0.5158 -1.3684 -1.0627 4585TIP3 OH270328 7.913 4.852 4.645 0.0258 -0.2366 -0.4065 4585TIP3 H170329 7.950 4.931 4.684 0.5455 0.4379 -2.1579 4585TIP3 H270330 7.989 4.797 4.627 0.1315 0.5098 -2.6174 4586TIP3 OH270331 9.606 8.518 8.826 -0.2188 -0.4437 -0.5107 4586TIP3 H170332 9.532 8.515 8.887 0.3361 3.4215 0.6005 4586TIP3 H270333 9.566 8.530 8.740 -0.9020 -1.3355 -0.3370 4587TIP3 OH270334 10.401 8.390 4.824 0.3636 0.3584 0.1855 4587TIP3 H170335 10.446 8.421 4.746 0.9185 0.6295 0.6129 4587TIP3 H270336 10.317 8.437 4.823 0.1780 0.0253 -0.4803 4588TIP3 OH270337 0.972 4.336 9.289 0.5713 0.5066 0.2132 4588TIP3 H170338 1.046 4.392 9.311 1.2055 -0.7363 1.4664 4588TIP3 H270339 0.902 4.364 9.349 0.6595 0.4314 0.3523 4589TIP3 OH270340 0.777 11.617 3.673 0.1787 0.3469 -0.0211 4589TIP3 H170341 0.786 11.604 3.767 0.1864 0.9397 0.0663 4589TIP3 H270342 0.718 11.692 3.664 -0.5116 -0.2375 -0.5089 4590TIP3 OH270343 7.342 9.164 3.334 0.2811 0.1821 0.0503 4590TIP3 H170344 7.418 9.128 3.380 -0.3567 -0.2100 0.8296 4590TIP3 H270345 7.378 9.204 3.255 1.4023 0.7934 0.8370 4591TIP3 OH270346 9.367 1.676 11.275 0.0781 0.6128 0.1480 4591TIP3 H170347 9.309 1.605 11.249 -0.5082 1.1853 -0.1465 4591TIP3 H270348 9.387 1.659 11.367 -0.6288 0.4621 0.2742 4592TIP3 OH270349 9.578 2.067 4.331 0.3501 -0.1575 0.5544 4592TIP3 H170350 9.483 2.055 4.334 0.4173 -0.5752 1.2529 4592TIP3 H270351 9.599 2.118 4.410 0.6773 0.1638 0.2652 4593TIP3 OH270352 0.443 11.803 4.218 -0.1798 0.0059 0.5171 4593TIP3 H170353 0.492 11.858 4.156 -1.7675 1.2379 0.2946 4593TIP3 H270354 0.433 11.858 4.295 -0.7400 -0.4396 0.7649 4594TIP3 OH270355 11.385 11.670 4.014 0.2211 0.3710 -0.3065 4594TIP3 H170356 11.477 11.689 4.032 0.1455 1.1593 -0.7018 4594TIP3 H270357 11.342 11.675 4.099 0.0212 3.1052 -0.4927 4595TIP3 OH270358 2.015 0.034 12.673 -1.0005 -0.7601 -0.3448 4595TIP3 H170359 1.973 0.108 12.628 -0.0143 0.6359 0.9471 4595TIP3 H270360 2.022 -0.034 12.606 -0.7536 0.7794 -1.9483 4596TIP3 OH270361 -0.011 6.456 11.850 0.0225 0.1407 0.2953 4596TIP3 H170362 0.020 6.467 11.939 -0.2691 2.0237 0.1930 4596TIP3 H270363 0.037 6.521 11.799 -0.6633 -0.1045 -0.7068 4597TIP3 OH270364 2.464 6.688 8.603 0.1042 0.4830 0.0795 4597TIP3 H170365 2.552 6.691 8.566 -0.4733 -1.7558 -1.7272 4597TIP3 H270366 2.408 6.728 8.536 -0.1633 3.3155 1.8589 4598TIP3 OH270367 3.575 1.552 0.582 0.2841 0.5416 0.0692 4598TIP3 H170368 3.669 1.563 0.572 0.3362 -0.8620 -1.5910 4598TIP3 H270369 3.541 1.641 0.591 1.6015 1.1934 -1.0020 4599TIP3 OH270370 2.223 1.001 9.459 0.1111 -0.0006 0.4155 4599TIP3 H170371 2.290 1.063 9.490 -0.4751 0.6685 0.3666 4599TIP3 H270372 2.274 0.929 9.421 0.8369 1.2192 -1.0758 4600TIP3 OH270373 7.329 4.165 0.825 0.8197 0.1055 0.6817 4600TIP3 H170374 7.265 4.186 0.892 -0.1866 0.4165 -0.3428 4600TIP3 H270375 7.316 4.071 0.808 1.5796 -0.1470 1.4155 4601TIP3 OH270376 3.314 7.609 5.111 -0.1217 -0.1614 -0.6291 4601TIP3 H170377 3.335 7.676 5.045 -1.8091 0.4033 -0.6256 4601TIP3 H270378 3.353 7.529 5.076 1.2052 0.6237 -1.0502 4602TIP3 OH270379 8.109 6.723 8.853 -0.4355 0.0587 0.2329 4602TIP3 H170380 8.136 6.665 8.924 -2.0332 -1.3006 -0.2015 4602TIP3 H270381 8.180 6.787 8.846 0.3748 -0.5583 2.1557 4603TIP3 OH270382 0.914 2.244 12.094 -0.4110 0.0235 0.4729 4603TIP3 H170383 1.006 2.261 12.115 0.6197 -2.7384 -1.3057 4603TIP3 H270384 0.901 2.289 12.010 -0.1583 -0.8895 -0.0728 4604TIP3 OH270385 5.637 5.935 11.517 0.1598 0.4480 0.0888 4604TIP3 H170386 5.655 5.906 11.607 2.3528 0.3622 -0.3068 4604TIP3 H270387 5.586 5.864 11.479 -0.1420 0.1341 1.0556 4605TIP3 OH270388 9.104 9.780 11.700 -0.4160 0.1474 -0.2076 4605TIP3 H170389 9.077 9.771 11.792 0.3317 2.0071 0.2351 4605TIP3 H270390 9.053 9.854 11.667 -0.6342 -0.4657 -1.3021 4606TIP3 OH270391 6.847 4.162 1.397 -0.0879 -0.6905 0.0770 4606TIP3 H170392 6.829 4.256 1.395 -0.5300 -0.7786 -0.7380 4606TIP3 H270393 6.900 4.147 1.318 0.0794 -1.1061 0.2683 4607TIP3 OH270394 5.209 5.156 0.750 0.0202 -0.0994 -0.0541 4607TIP3 H170395 5.211 5.129 0.658 0.7023 0.6520 -0.2759 4607TIP3 H270396 5.152 5.233 0.751 -1.9402 -1.5045 0.5762 4608TIP3 OH270397 0.758 2.678 11.114 0.0309 0.3404 -0.6675 4608TIP3 H170398 0.777 2.652 11.024 -0.4297 1.5236 -1.1365 4608TIP3 H270399 0.738 2.772 11.108 -0.1443 0.4131 0.6475 4609TIP3 OH270400 6.036 3.018 4.826 0.0973 -0.0138 0.2834 4609TIP3 H170401 5.993 3.095 4.790 -0.9587 -1.3814 -1.5807 4609TIP3 H270402 6.130 3.036 4.818 -0.1319 0.7617 -0.8702 4610TIP3 OH270403 8.259 4.293 10.886 0.6378 -0.1537 0.7651 4610TIP3 H170404 8.260 4.382 10.850 1.0496 -0.6889 -0.5838 4610TIP3 H270405 8.274 4.236 10.811 -1.1111 -1.4811 1.3546 4611TIP3 OH270406 0.088 2.836 1.900 0.4424 0.4402 -0.1459 4611TIP3 H170407 0.161 2.791 1.856 -0.2066 0.8109 -1.6753 4611TIP3 H270408 0.069 2.781 1.976 1.7246 -0.1523 -0.2200 4612TIP3 OH270409 0.551 6.869 0.961 0.6608 -0.1966 0.6761 4612TIP3 H170410 0.597 6.936 0.911 -1.6229 1.3889 0.5466 4612TIP3 H270411 0.582 6.786 0.925 0.1623 0.8625 -2.4204 4613TIP3 OH270412 0.860 9.026 3.148 0.1772 -0.6066 -0.3829 4613TIP3 H170413 0.941 9.018 3.198 0.9183 0.5849 -1.3529 4613TIP3 H270414 0.791 9.011 3.213 1.0888 1.2859 1.1399 4614TIP3 OH270415 8.117 8.931 10.471 0.0993 -0.2469 -0.1879 4614TIP3 H170416 8.183 8.921 10.402 0.7742 1.9337 0.0472 4614TIP3 H270417 8.038 8.958 10.424 1.3175 4.3210 -0.1296 4615TIP3 OH270418 4.233 5.542 2.466 0.3704 0.5536 0.4309 4615TIP3 H170419 4.216 5.507 2.554 2.2507 0.6542 0.8726 4615TIP3 H270420 4.199 5.476 2.407 2.0394 -1.1208 1.2601 4616TIP3 OH270421 2.430 3.217 10.813 0.0463 0.4088 0.3927 4616TIP3 H170422 2.458 3.224 10.721 -0.3323 -0.5171 0.1955 4616TIP3 H270423 2.335 3.223 10.810 -0.0324 -0.5709 0.6141 4617TIP3 OH270424 8.852 0.968 1.670 0.3651 0.2637 -0.5295 4617TIP3 H170425 8.894 0.883 1.682 -0.3486 -0.0011 0.1743 4617TIP3 H270426 8.896 1.006 1.594 0.5156 -0.8324 -1.0039 4618TIP3 OH270427 8.444 0.615 2.427 -0.1198 -0.4845 -0.2811 4618TIP3 H170428 8.484 0.655 2.350 -2.8700 -0.0146 -1.5773 4618TIP3 H270429 8.383 0.681 2.460 -0.1777 -1.2893 1.3448 4619TIP3 OH270430 7.701 11.380 11.997 0.6764 0.2097 0.2027 4619TIP3 H170431 7.650 11.445 11.950 1.1183 0.9881 0.7685 4619TIP3 H270432 7.741 11.429 12.070 -1.2493 -1.2342 2.3677 4620TIP3 OH270433 11.252 2.269 8.914 -0.0705 -0.6381 0.6176 4620TIP3 H170434 11.287 2.246 9.000 -0.2379 2.3398 1.6080 4620TIP3 H270435 11.329 2.280 8.858 0.3442 1.0968 1.4677 4621TIP3 OH270436 8.772 11.772 10.718 -0.0886 0.4069 -0.3625 4621TIP3 H170437 8.703 11.756 10.782 2.0694 1.3546 2.4177 4621TIP3 H270438 8.809 11.685 10.701 -0.3645 0.1979 0.0781 4622TIP3 OH270439 10.784 4.609 2.959 0.7967 0.0630 -0.5106 4622TIP3 H170440 10.809 4.654 3.040 0.1975 -0.3813 -0.0683 4622TIP3 H270441 10.866 4.573 2.925 0.7384 -2.0201 1.3069 4623TIP3 OH270442 5.430 9.171 12.745 0.0412 0.1448 -0.1683 4623TIP3 H170443 5.516 9.134 12.766 0.4053 1.1619 0.2226 4623TIP3 H270444 5.368 9.121 12.798 0.2866 -1.1297 -1.0557 4624TIP3 OH270445 6.189 1.798 3.954 0.9572 -0.1505 0.5210 4624TIP3 H170446 6.119 1.853 3.989 -0.3119 -1.3497 -0.0464 4624TIP3 H270447 6.157 1.708 3.965 0.7145 -0.6518 -3.0624 4625TIP3 OH270448 2.895 1.538 1.984 0.0093 -0.5066 0.0693 4625TIP3 H170449 2.817 1.484 1.972 -1.0711 0.1921 3.1015 4625TIP3 H270450 2.915 1.531 2.077 3.4207 -0.3711 -0.5422 4626TIP3 OH270451 5.288 6.916 0.259 -0.5464 -0.5357 -0.5591 4626TIP3 H170452 5.360 6.925 0.197 0.1119 -0.0852 0.2504 4626TIP3 H270453 5.320 6.854 0.324 -1.9560 -2.5329 -1.6460 4627TIP3 OH270454 3.928 1.481 2.838 -0.0462 0.0854 0.8732 4627TIP3 H170455 3.964 1.496 2.751 -3.4879 -2.4135 -1.2065 4627TIP3 H270456 3.981 1.410 2.874 0.9744 0.6872 0.6001 4628TIP3 OH270457 2.328 2.537 3.286 0.4374 0.5603 -0.7541 4628TIP3 H170458 2.291 2.617 3.247 0.4461 1.8313 1.6817 4628TIP3 H270459 2.260 2.471 3.273 -0.2477 1.3640 -1.4121 4629TIP3 OH270460 3.293 8.077 11.418 0.0048 -0.7528 0.6691 4629TIP3 H170461 3.260 8.056 11.506 0.3278 -0.0011 0.9783 4629TIP3 H270462 3.224 8.046 11.359 0.4546 -2.6902 1.0691 4630TIP3 OH270463 7.608 8.497 2.129 -0.4790 -0.0664 0.3458 4630TIP3 H170464 7.581 8.563 2.065 0.7326 0.5026 0.3893 4630TIP3 H270465 7.548 8.424 2.115 -1.3949 0.7688 -0.1902 4631TIP3 OH270466 4.708 5.348 11.614 0.1374 0.0576 0.2627 4631TIP3 H170467 4.738 5.382 11.529 -0.3803 -0.8795 -0.3045 4631TIP3 H270468 4.736 5.414 11.677 -0.4488 1.3240 -0.7587 4632TIP3 OH270469 7.645 1.179 3.067 -0.1839 0.2948 -0.2792 4632TIP3 H170470 7.652 1.214 3.156 0.0414 -1.7396 0.5691 4632TIP3 H270471 7.736 1.176 3.036 -0.3273 1.6274 -0.8504 4633TIP3 OH270472 9.044 4.641 2.606 0.4467 1.0351 0.5595 4633TIP3 H170473 9.125 4.691 2.605 0.8596 0.3813 -1.0408 4633TIP3 H270474 9.073 4.549 2.612 -0.2097 0.8434 0.8965 4634TIP3 OH270475 6.257 9.822 2.486 0.0384 -0.7880 -0.2110 4634TIP3 H170476 6.201 9.807 2.562 0.8335 1.4301 0.9100 4634TIP3 H270477 6.321 9.750 2.489 0.4312 -0.4112 1.6220 4635TIP3 OH270478 9.742 1.661 9.222 0.3362 -0.1063 0.4679 4635TIP3 H170479 9.752 1.669 9.317 1.2125 0.8924 0.3239 4635TIP3 H270480 9.657 1.699 9.203 -1.1891 -2.9485 1.1111 4636TIP3 OH270481 6.838 9.836 12.072 -0.0594 0.0301 0.3630 4636TIP3 H170482 6.885 9.760 12.036 2.2949 1.2932 0.5936 4636TIP3 H270483 6.807 9.806 12.158 1.4537 -0.4980 0.7532 4637TIP3 OH270484 10.086 4.649 -0.010 -0.3118 -0.1638 -0.6703 4637TIP3 H170485 10.037 4.570 0.011 0.0632 -0.5961 -1.3814 4637TIP3 H270486 10.164 4.644 0.045 -0.8406 0.3077 0.1418 4638TIP3 OH270487 8.916 11.823 1.615 -0.1409 -0.3110 0.0224 4638TIP3 H170488 8.911 11.732 1.586 -0.4990 0.1114 -1.3072 4638TIP3 H270489 8.994 11.858 1.571 -0.8826 0.4324 -0.7350 4639TIP3 OH270490 5.862 9.342 1.532 -0.4816 0.1947 0.3877 4639TIP3 H170491 5.898 9.262 1.569 -1.2636 -0.1712 0.3647 4639TIP3 H270492 5.785 9.314 1.483 0.0214 0.7807 -0.7924 4640TIP3 OH270493 5.122 1.905 11.417 -0.5959 0.0146 -0.4190 4640TIP3 H170494 5.030 1.923 11.400 -0.2238 1.8128 -0.6808 4640TIP3 H270495 5.138 1.938 11.505 -0.3243 -0.8350 -0.1382 4641TIP3 OH270496 1.705 9.037 10.683 0.1696 -0.3616 0.0913 4641TIP3 H170497 1.622 9.003 10.648 -1.1926 1.3202 1.5031 4641TIP3 H270498 1.731 8.973 10.750 0.2013 -1.0592 -0.5747 4642TIP3 OH270499 5.772 7.532 0.861 0.1879 0.1898 0.0143 4642TIP3 H170500 5.756 7.626 0.846 -2.4655 -0.1610 0.1797 4642TIP3 H270501 5.727 7.513 0.943 0.2465 -1.3539 -0.2913 4643TIP3 OH270502 1.666 5.835 9.220 -0.1858 0.2164 -0.2739 4643TIP3 H170503 1.759 5.815 9.232 0.3374 0.1993 -3.4210 4643TIP3 H270504 1.664 5.925 9.187 -1.2599 0.1777 -0.3753 4644TIP3 OH270505 1.904 7.619 11.008 0.2210 -0.5656 -0.4183 4644TIP3 H170506 1.861 7.611 10.923 -0.7134 0.5871 -0.0936 4644TIP3 H270507 1.889 7.535 11.052 0.6463 -1.1373 -1.3468 4645TIP3 OH270508 9.948 10.486 11.758 -0.8328 -0.0514 0.8649 4645TIP3 H170509 9.879 10.464 11.821 -1.7034 -0.1815 -0.1032 4645TIP3 H270510 9.900 10.511 11.678 0.2423 -0.0861 0.1936 4646TIP3 OH270511 4.967 7.907 1.938 0.0125 -0.4984 -0.7125 4646TIP3 H170512 4.997 7.829 1.891 2.0110 -0.2036 -0.0421 4646TIP3 H270513 4.958 7.878 2.029 -1.0149 -0.3774 -0.7701 4647TIP3 OH270514 0.220 9.661 10.093 0.3546 0.3442 -0.4532 4647TIP3 H170515 0.140 9.630 10.135 1.0200 -0.6377 0.1365 4647TIP3 H270516 0.196 9.746 10.055 -1.0655 -0.1150 -0.6429 4648TIP3 OH270517 5.637 5.518 12.731 -0.2732 -0.2887 -0.1096 4648TIP3 H170518 5.660 5.506 12.823 0.3702 -0.8727 -0.3431 4648TIP3 H270519 5.543 5.539 12.733 0.3378 3.1038 0.9300 4649TIP3 OH270520 0.523 7.202 9.070 0.2825 0.2599 -0.2928 4649TIP3 H170521 0.484 7.213 9.157 -0.6829 -0.4423 -0.6212 4649TIP3 H270522 0.533 7.291 9.037 -3.2678 0.5080 -1.1178 4650TIP3 OH270523 9.610 6.694 5.037 -0.3445 -0.5454 -0.1479 4650TIP3 H170524 9.581 6.606 5.014 0.4678 -0.3397 -2.1263 4650TIP3 H270525 9.531 6.748 5.033 -0.6820 -1.0032 0.2075 4651TIP3 OH270526 2.263 9.850 11.153 0.9547 -0.2298 -0.2729 4651TIP3 H170527 2.194 9.851 11.220 0.4990 1.8542 -0.6839 4651TIP3 H270528 2.303 9.937 11.161 2.4404 -0.8160 -1.1586 4652TIP3 OH270529 11.458 3.126 12.370 -0.3650 0.7061 -0.4386 4652TIP3 H170530 11.510 3.189 12.419 1.6114 -0.2209 -1.2431 4652TIP3 H270531 11.394 3.093 12.433 0.9568 0.8204 1.0124 4653TIP3 OH270532 5.289 7.855 12.728 0.1211 0.2685 0.1679 4653TIP3 H170533 5.326 7.939 12.755 1.9505 -1.0028 1.9466 4653TIP3 H270534 5.206 7.850 12.776 0.6135 0.5509 1.0919 4654TIP3 OH270535 9.820 2.997 1.776 -0.1358 0.1311 0.2609 4654TIP3 H170536 9.747 2.999 1.714 0.2285 2.4593 -0.1980 4654TIP3 H270537 9.868 3.078 1.758 1.0489 -0.0428 2.3549 4655TIP3 OH270538 5.177 2.983 10.757 1.3439 -0.7455 0.0922 4655TIP3 H170539 5.249 3.044 10.740 -1.1096 2.9383 1.7706 4655TIP3 H270540 5.144 3.008 10.843 -2.6430 -1.4152 -1.0412 4656TIP3 OH270541 11.666 6.861 12.697 -0.0929 -0.5661 -0.4537 4656TIP3 H170542 11.747 6.857 12.747 0.7044 -0.7138 -1.7229 4656TIP3 H270543 11.666 6.948 12.658 -1.0043 -0.2316 0.2463 4657TIP3 OH270544 4.216 0.557 7.926 0.2591 -0.1303 -0.5663 4657TIP3 H170545 4.275 0.483 7.913 1.8143 0.8608 0.4548 4657TIP3 H270546 4.258 0.630 7.879 0.5538 0.8968 1.1722 4658TIP3 OH270547 11.855 11.089 11.252 -0.1116 -0.1632 0.0003 4658TIP3 H170548 11.780 11.029 11.248 -0.3264 0.1145 -0.1289 4658TIP3 H270549 11.858 11.131 11.166 0.2944 -0.2933 -0.0510 4659TIP3 OH270550 4.887 9.933 10.400 0.1576 0.0592 -0.0710 4659TIP3 H170551 4.982 9.931 10.395 0.0883 -0.5720 -1.6222 4659TIP3 H270552 4.862 10.023 10.381 0.3801 -0.1966 -1.6777 4660TIP3 OH270553 3.215 9.952 2.621 0.6040 -0.2845 0.2527 4660TIP3 H170554 3.186 9.985 2.706 0.0485 -1.0535 0.3727 4660TIP3 H270555 3.307 9.981 2.614 0.4575 0.3391 0.8150 4661TIP3 OH270556 0.204 7.183 8.935 0.3166 -0.5644 -0.6921 4661TIP3 H170557 0.148 7.147 8.866 1.8624 0.8789 -2.8214 4661TIP3 H270558 0.292 7.154 8.913 1.0556 1.2148 -0.2344 4662TIP3 OH270559 11.179 5.939 11.784 -0.2546 -0.5278 -0.2370 4662TIP3 H170560 11.254 5.978 11.740 -0.6304 0.5941 0.0820 4662TIP3 H270561 11.157 5.862 11.731 0.1332 0.0266 -1.2209 4663TIP3 OH270562 5.986 4.537 2.009 0.2199 0.0541 -0.0240 4663TIP3 H170563 6.057 4.478 1.982 2.1422 1.5355 1.4979 4663TIP3 H270564 5.978 4.599 1.937 -0.1308 -0.6093 -0.5690 4664TIP3 OH270565 8.752 9.422 11.030 0.6937 -0.2853 0.1249 4664TIP3 H170566 8.845 9.400 11.034 0.6739 -0.3419 0.3001 4664TIP3 H270567 8.732 9.425 10.937 0.9954 0.2589 0.0721 4665TIP3 OH270568 5.795 5.459 4.389 -0.5971 0.0769 0.1114 4665TIP3 H170569 5.766 5.533 4.442 -0.7559 1.5407 -1.9141 4665TIP3 H270570 5.720 5.438 4.333 -1.0525 -2.5799 1.5385 4666TIP3 OH270571 3.576 5.971 8.615 -0.8510 -0.3459 -0.4431 4666TIP3 H170572 3.649 5.985 8.554 0.1340 -1.4075 0.4581 4666TIP3 H270573 3.609 5.906 8.676 -1.7468 0.8236 1.3455 4667TIP3 OH270574 3.941 2.672 1.394 0.0038 0.4467 0.1950 4667TIP3 H170575 3.917 2.612 1.324 0.1331 -0.3780 0.8434 4667TIP3 H270576 3.978 2.616 1.463 -0.6376 1.1693 1.1583 4668TIP3 OH270577 1.245 7.953 1.509 -0.6415 -0.0791 0.0300 4668TIP3 H170578 1.310 7.928 1.444 0.3213 -1.3605 1.4299 4668TIP3 H270579 1.286 8.022 1.560 -0.9787 0.1862 -0.0554 4669TIP3 OH270580 7.584 0.984 1.686 0.0086 -0.1590 -0.5093 4669TIP3 H170581 7.603 0.895 1.715 -0.4862 0.5850 2.5373 4669TIP3 H270582 7.492 0.997 1.709 -0.1653 0.8626 -1.7245 4670TIP3 OH270583 11.377 11.572 8.097 -0.2242 -0.3968 0.5398 4670TIP3 H170584 11.423 11.592 8.015 -2.2528 1.7473 -0.1980 4670TIP3 H270585 11.376 11.655 8.145 -0.3547 -1.2554 2.0989 4671TIP3 OH270586 7.128 9.398 2.362 -0.4134 -0.3188 -0.1842 4671TIP3 H170587 7.208 9.405 2.309 0.1529 0.0271 0.6912 4671TIP3 H270588 7.143 9.323 2.420 -0.0187 0.7090 1.0979 4672TIP3 OH270589 1.199 2.789 12.516 -0.0962 -0.2401 -1.1701 4672TIP3 H170590 1.211 2.697 12.542 -0.1407 -0.0029 -0.2826 4672TIP3 H270591 1.227 2.839 12.592 1.4145 0.5483 -2.1846 4673TIP3 OH270592 1.698 8.672 0.969 -0.1325 0.3467 0.0651 4673TIP3 H170593 1.632 8.735 0.942 -0.8804 -0.0956 0.8173 4673TIP3 H270594 1.673 8.647 1.058 0.2111 -0.9124 -0.1651 4674TIP3 OH270595 7.885 3.484 9.579 0.6266 0.5074 0.2097 4674TIP3 H170596 7.856 3.395 9.599 1.8442 0.1061 0.2778 4674TIP3 H270597 7.804 3.534 9.570 -0.1544 -0.9326 -1.4039 4675TIP3 OH270598 8.994 7.122 4.218 -0.4672 0.2779 0.2994 4675TIP3 H170599 8.945 7.055 4.265 -0.1584 -0.0041 0.2209 4675TIP3 H270600 9.082 7.119 4.257 0.0801 -0.6355 -0.9679 4676TIP3 OH270601 10.756 4.370 12.290 -0.2531 0.1418 -0.0031 4676TIP3 H170602 10.704 4.451 12.286 -0.1181 0.3368 1.6850 4676TIP3 H270603 10.711 4.316 12.354 0.6956 -0.3738 0.2396 4677TIP3 OH270604 2.997 1.982 12.573 -0.2566 -0.1127 0.6025 4677TIP3 H170605 3.002 1.918 12.644 -1.8433 -0.2121 0.6601 4677TIP3 H270606 3.000 2.067 12.617 -3.5648 -0.1247 1.1276 4678TIP3 OH270607 0.769 11.097 1.909 -0.2819 0.2386 -0.6084 4678TIP3 H170608 0.684 11.067 1.876 0.0271 0.9949 -2.1469 4678TIP3 H270609 0.833 11.049 1.857 0.2343 0.4914 -0.2090 4679TIP3 OH270610 10.286 5.512 4.808 -0.8820 -0.5618 -0.1190 4679TIP3 H170611 10.224 5.480 4.874 0.0205 0.3174 1.1985 4679TIP3 H270612 10.343 5.437 4.790 -1.2308 -0.8536 -0.0121 4680TIP3 OH270613 5.943 3.359 10.910 0.2199 0.2261 -0.6867 4680TIP3 H170614 5.867 3.410 10.881 -0.4327 -0.2151 0.2063 4680TIP3 H270615 5.925 3.339 11.002 -0.0842 -2.4971 -1.2338 4681TIP3 OH270616 3.401 7.455 9.872 -0.5422 0.4160 0.3392 4681TIP3 H170617 3.413 7.434 9.779 -1.2090 0.5065 0.2267 4681TIP3 H270618 3.321 7.408 9.897 0.8948 -1.5923 1.4948 4682TIP3 OH270619 5.549 3.600 11.511 0.3531 -0.0436 -0.3740 4682TIP3 H170620 5.462 3.638 11.511 0.0089 -0.7094 1.5445 4682TIP3 H270621 5.547 3.534 11.581 2.6512 0.6038 0.4028 4683TIP3 OH270622 8.705 7.180 5.163 -0.1286 -0.0884 -0.3325 4683TIP3 H170623 8.681 7.227 5.243 -0.3206 -0.5404 -0.1228 4683TIP3 H270624 8.710 7.088 5.190 0.3561 -0.1785 -0.7153 4684TIP3 OH270625 11.186 1.380 12.279 0.3326 0.2327 -1.1771 4684TIP3 H170626 11.193 1.291 12.313 0.1669 0.2853 -1.0065 4684TIP3 H270627 11.124 1.424 12.337 -1.0130 -0.0616 -2.3290 4685TIP3 OH270628 3.098 1.260 0.615 -0.2880 0.0753 -0.5369 4685TIP3 H170629 3.033 1.206 0.658 0.8387 -0.9012 -0.0122 4685TIP3 H270630 3.085 1.244 0.521 -1.1894 0.3682 -0.4672 4686TIP3 OH270631 4.415 0.333 3.325 0.7682 0.1882 0.3638 4686TIP3 H170632 4.332 0.310 3.282 1.3198 -1.2817 0.0429 4686TIP3 H270633 4.397 0.320 3.418 0.1017 1.7078 0.4943 4687TIP3 OH270634 1.164 1.467 1.293 0.2326 -0.1985 0.5473 4687TIP3 H170635 1.258 1.476 1.305 0.4445 -1.2998 -0.2141 4687TIP3 H270636 1.130 1.557 1.302 1.2318 0.0892 1.6620 4688TIP3 OH270637 0.382 8.486 0.754 0.1325 0.2442 0.1800 4688TIP3 H170638 0.435 8.406 0.759 2.9132 1.8397 -1.4472 4688TIP3 H270639 0.308 8.462 0.698 0.4297 -1.4113 0.4490 4689TIP3 OH270640 8.196 11.425 1.584 0.1429 0.2104 -0.4263 4689TIP3 H170641 8.222 11.333 1.577 -0.8524 -0.0210 -1.5118 4689TIP3 H270642 8.191 11.455 1.494 -1.3390 0.7856 -0.1854 4690TIP3 OH270643 9.472 3.355 10.598 0.1338 0.4100 0.1056 4690TIP3 H170644 9.475 3.434 10.651 -0.3777 0.1787 0.4889 4690TIP3 H270645 9.494 3.284 10.659 -0.2060 0.1697 -0.0473 4691TIP3 OH270646 8.074 5.674 2.691 -0.3674 -0.2266 0.3650 4691TIP3 H170647 8.110 5.758 2.720 -1.7631 1.1380 -1.6093 4691TIP3 H270648 7.981 5.679 2.715 -1.6772 1.0553 -3.9988 4692TIP3 OH270649 11.448 9.344 11.495 -0.0647 0.0357 -0.0471 4692TIP3 H170650 11.353 9.333 11.504 -0.2806 1.8999 0.2372 4692TIP3 H270651 11.468 9.423 11.544 1.6559 -0.3262 -0.1146 4693TIP3 OH270652 4.109 4.089 9.041 0.1586 0.0156 0.2847 4693TIP3 H170653 4.092 4.040 8.960 3.0076 -1.8066 0.6433 4693TIP3 H270654 4.091 4.027 9.111 2.1374 -0.0270 0.8221 4694TIP3 OH270655 10.929 10.910 10.756 -0.0780 0.1955 -0.0939 4694TIP3 H170656 10.942 10.831 10.704 0.5780 -0.4517 1.0091 4694TIP3 H270657 10.893 10.974 10.694 0.7534 -0.5073 -1.3585 4695TIP3 OH270658 5.540 1.678 1.308 0.0324 0.7795 -0.0033 4695TIP3 H170659 5.625 1.716 1.329 -0.5727 2.3531 -0.2641 4695TIP3 H270660 5.479 1.751 1.312 -1.3478 -0.3429 0.3007 4696TIP3 OH270661 1.222 7.765 10.711 0.5064 -0.4771 -0.7755 4696TIP3 H170662 1.237 7.721 10.628 1.7802 0.3545 -1.0193 4696TIP3 H270663 1.157 7.833 10.692 -1.2014 -1.9647 -0.4714 4697TIP3 OH270664 0.696 2.564 12.710 -0.4253 0.8467 -0.6527 4697TIP3 H170665 0.788 2.579 12.733 0.4589 0.0149 -3.3115 4697TIP3 H270666 0.649 2.635 12.754 1.2517 0.4440 1.9761 4698TIP3 OH270667 7.193 2.083 11.636 -0.5911 0.5176 0.0685 4698TIP3 H170668 7.274 2.039 11.609 -1.6775 -1.8699 0.3722 4698TIP3 H270669 7.220 2.144 11.704 0.8846 -0.8003 0.7329 4699TIP3 OH270670 2.960 3.297 0.854 -0.2519 -0.1702 -0.0753 4699TIP3 H170671 2.918 3.350 0.922 1.6077 -0.0699 1.0571 4699TIP3 H270672 3.053 3.319 0.861 -0.1314 1.2934 -3.9232 4700TIP3 OH270673 8.457 0.868 12.703 -0.0249 0.5409 -0.4519 4700TIP3 H170674 8.542 0.909 12.686 0.3104 -0.4177 -1.1779 4700TIP3 H270675 8.427 0.840 12.616 0.8315 -2.7651 0.1901 4701TIP3 OH270676 8.362 7.184 10.061 1.0005 0.4634 0.0351 4701TIP3 H170677 8.280 7.218 10.025 -0.8716 -0.9550 2.6130 4701TIP3 H270678 8.397 7.257 10.112 1.7129 1.2783 -1.5787 4702TIP3 OH270679 3.668 6.365 3.642 -0.3683 -0.1513 0.0301 4702TIP3 H170680 3.691 6.278 3.672 -0.4318 0.4308 1.8699 4702TIP3 H270681 3.751 6.414 3.643 -0.2043 -0.3216 -1.6237 4703TIP3 OH270682 5.968 1.328 0.498 -0.2674 0.0438 -0.4673 4703TIP3 H170683 6.021 1.394 0.453 1.2073 0.3027 1.5161 4703TIP3 H270684 5.878 1.360 0.492 0.0830 0.8233 -1.8605 4704TIP3 OH270685 8.857 7.753 1.921 -0.2817 0.1149 -0.6999 4704TIP3 H170686 8.783 7.732 1.978 -0.8004 -2.4380 -2.1355 4704TIP3 H270687 8.835 7.837 1.882 0.6559 2.6176 3.5744 4705TIP3 OH270688 5.355 3.910 4.194 0.3813 0.5329 -0.1956 4705TIP3 H170689 5.261 3.898 4.203 0.5043 -0.8669 -0.5966 4705TIP3 H270690 5.393 3.836 4.242 1.2325 -0.1354 -1.8318 4706TIP3 OH270691 10.237 9.199 0.496 0.5858 0.1682 0.2254 4706TIP3 H170692 10.308 9.252 0.461 -0.2708 0.0932 -1.7719 4706TIP3 H270693 10.276 9.112 0.508 1.0416 0.3175 -0.1316 4707TIP3 OH270694 10.487 9.896 3.417 0.2068 -0.5113 -0.4903 4707TIP3 H170695 10.421 9.841 3.460 -0.6709 0.3771 -0.6575 4707TIP3 H270696 10.568 9.877 3.463 -0.8276 1.0029 2.1564 4708TIP3 OH270697 2.867 4.597 12.550 -0.4200 -0.2439 0.4003 4708TIP3 H170698 2.831 4.518 12.509 0.4032 -0.3856 -0.0690 4708TIP3 H270699 2.832 4.595 12.639 -1.4226 -0.4663 0.0137 4709TIP3 OH270700 2.879 5.006 3.775 0.5043 0.1877 0.2885 4709TIP3 H170701 2.963 5.045 3.751 0.6888 0.4277 1.2799 4709TIP3 H270702 2.901 4.942 3.842 -0.2204 1.0292 1.3499 4710TIP3 OH270703 6.905 2.366 2.930 -0.1441 -0.3144 0.0205 4710TIP3 H170704 6.814 2.338 2.925 -0.0468 -0.8175 0.8833 4710TIP3 H270705 6.924 2.371 3.023 1.1659 -1.7628 -0.1296 4711TIP3 OH270706 2.755 10.286 12.263 0.1613 -0.0358 0.7943 4711TIP3 H170707 2.720 10.197 12.271 2.9445 -1.3549 -0.5299 4711TIP3 H270708 2.731 10.312 12.174 2.6422 -1.1119 -0.2764 4712TIP3 OH270709 8.366 6.086 8.355 0.0396 0.0910 -0.6394 4712TIP3 H170710 8.410 6.001 8.347 -0.1320 -0.1602 0.8452 4712TIP3 H270711 8.291 6.079 8.295 1.4583 0.2001 -2.5201 4713TIP3 OH270712 2.221 8.040 12.759 0.6561 0.0917 0.1912 4713TIP3 H170713 2.216 8.129 12.796 0.0072 0.4668 -0.7589 4713TIP3 H270714 2.130 8.014 12.748 0.7773 -1.6500 2.5979 4714TIP3 OH270715 3.466 9.201 2.184 -0.1429 -0.7959 -0.4334 4714TIP3 H170716 3.441 9.264 2.251 1.5420 0.4126 -0.8638 4714TIP3 H270717 3.546 9.161 2.218 1.3781 0.6281 -2.1237 4715TIP3 OH270718 3.974 1.544 2.008 0.4441 -0.2926 -0.1813 4715TIP3 H170719 3.902 1.536 1.946 1.4661 -0.5470 -1.3692 4715TIP3 H270720 4.053 1.546 1.954 1.2945 0.9172 1.0150 4716TIP3 OH270721 9.946 11.618 12.734 -0.1174 0.5823 -0.3515 4716TIP3 H170722 9.856 11.600 12.705 -0.1046 1.2206 -0.7932 4716TIP3 H270723 9.976 11.534 12.770 -0.6004 0.1348 -0.9662 4717TIP3 OH270724 2.893 5.925 11.265 0.5009 0.2730 0.2600 4717TIP3 H170725 2.877 5.835 11.293 0.1615 0.6800 1.4022 4717TIP3 H270726 2.903 5.974 11.346 0.1012 1.3740 -0.3412 4718TIP3 OH270727 3.311 4.888 11.300 -0.2714 0.0261 0.3014 4718TIP3 H170728 3.352 4.877 11.386 0.9169 -1.2289 -0.3957 4718TIP3 H270729 3.383 4.902 11.240 -1.0251 -0.0757 -0.6554 4719TIP3 OH270730 10.627 6.122 1.356 -0.1640 -0.4361 -0.0185 4719TIP3 H170731 10.579 6.046 1.323 0.7115 -0.6879 -0.7504 4719TIP3 H270732 10.682 6.087 1.426 1.5143 -0.8590 -1.4714 4720TIP3 OH270733 9.369 8.479 11.655 0.3370 0.8042 0.2057 4720TIP3 H170734 9.274 8.466 11.661 0.0356 2.0324 -1.2959 4720TIP3 H270735 9.401 8.465 11.745 -0.9792 -1.4735 0.4000 4721TIP3 OH270736 0.726 10.909 0.530 0.0492 0.0311 -0.7455 4721TIP3 H170737 0.811 10.942 0.557 -0.2847 0.9849 -0.8019 4721TIP3 H270738 0.722 10.820 0.564 -0.3496 1.1272 2.4669 4722TIP3 OH270739 5.603 0.737 9.430 0.2439 0.3368 -0.4820 4722TIP3 H170740 5.656 0.698 9.361 0.6094 -0.0471 0.0083 4722TIP3 H270741 5.609 0.831 9.415 2.9498 0.4621 0.8852 4723TIP3 OH270742 2.328 7.058 12.618 -0.4272 0.0842 0.1166 4723TIP3 H170743 2.275 6.991 12.577 -0.9731 1.7387 -2.0171 4723TIP3 H270744 2.276 7.138 12.612 0.6724 0.9645 1.5467 4724TIP3 OH270745 0.637 9.031 1.368 0.7111 -0.0223 0.1834 4724TIP3 H170746 0.653 9.089 1.443 0.3978 2.2238 -1.3954 4724TIP3 H270747 0.725 9.011 1.335 0.8393 -0.8260 0.9781 4725TIP3 OH270748 3.186 4.392 10.510 0.3289 -0.2365 0.1698 4725TIP3 H170749 3.194 4.477 10.554 -1.1217 1.0104 -1.8127 4725TIP3 H270750 3.229 4.404 10.426 1.4112 -1.9896 0.4155 4726TIP3 OH270751 9.638 0.536 0.899 -0.5178 -0.1903 0.5957 4726TIP3 H170752 9.598 0.510 0.982 -1.5432 0.5940 0.3649 4726TIP3 H270753 9.621 0.462 0.840 0.5244 -0.9077 1.1556 4727TIP3 OH270754 11.014 1.138 1.912 -0.1662 0.0400 -0.6140 4727TIP3 H170755 11.062 1.129 1.829 1.2704 0.2684 0.1566 4727TIP3 H270756 11.003 1.232 1.923 -0.6273 -0.0030 -0.6839 4728TIP3 OH270757 3.141 0.243 2.787 -0.3412 0.1101 0.1139 4728TIP3 H170758 3.155 0.329 2.827 1.1544 -0.0660 0.0228 4728TIP3 H270759 3.193 0.246 2.707 -0.2725 -0.8832 0.1169 4729TIP3 OH270760 9.451 4.618 12.385 -0.5603 0.1255 0.7158 4729TIP3 H170761 9.463 4.713 12.386 1.4921 -0.0860 1.4744 4729TIP3 H270762 9.395 4.602 12.309 0.5827 1.7892 -0.5674 4730TIP3 OH270763 7.769 4.470 3.316 0.0076 -0.1477 -0.4700 4730TIP3 H170764 7.703 4.530 3.351 -0.9781 -0.6301 -1.4543 4730TIP3 H270765 7.719 4.408 3.263 1.0498 -1.5606 0.1339 4731TIP3 OH270766 5.267 5.929 11.425 -0.5089 -0.7942 0.7179 4731TIP3 H170767 5.195 5.957 11.369 -0.1731 -2.1295 -0.4746 4731TIP3 H270768 5.346 5.948 11.373 -0.0352 -0.0652 1.6702 4732TIP3 OH270769 2.072 5.813 2.371 -0.1272 -0.2078 0.3396 4732TIP3 H170770 2.049 5.871 2.443 0.4585 -0.2652 0.5767 4732TIP3 H270771 2.004 5.827 2.306 -0.9096 -0.4861 1.0840 4733TIP3 OH270772 9.158 11.853 9.836 -0.3739 0.4122 -0.1433 4733TIP3 H170773 9.169 11.812 9.922 0.5114 -0.4349 -0.6345 4733TIP3 H270774 9.091 11.801 9.793 0.3760 -0.2354 -0.5696 4734TIP3 OH270775 0.756 4.651 2.459 0.1233 -0.3779 -0.1040 4734TIP3 H170776 0.775 4.558 2.466 3.6303 0.1175 -1.0681 4734TIP3 H270777 0.790 4.689 2.540 -2.2336 0.0608 0.7773 4735TIP3 OH270778 5.384 11.071 11.535 -0.2576 -0.1184 -0.2003 4735TIP3 H170779 5.470 11.062 11.494 -1.0861 -2.3979 -1.6188 4735TIP3 H270780 5.380 11.001 11.599 -1.6700 -1.2140 -1.4191 4736TIP3 OH270781 0.616 11.870 11.393 0.7055 -0.4752 -0.0109 4736TIP3 H170782 0.550 11.882 11.324 -0.9485 -0.2213 1.5229 4736TIP3 H270783 0.604 11.946 11.450 1.1518 -1.3018 1.2169 4737TIP3 OH270784 8.107 2.028 4.299 0.3594 0.3173 0.2402 4737TIP3 H170785 8.115 2.081 4.220 -0.2640 -0.4657 -0.3686 4737TIP3 H270786 8.197 2.009 4.325 0.5678 0.6796 -0.2084 4738TIP3 OH270787 10.522 3.906 4.594 0.1284 -0.1504 0.1271 4738TIP3 H170788 10.443 3.869 4.634 0.2465 0.6063 1.0990 4738TIP3 H270789 10.590 3.891 4.660 0.3679 0.9697 0.1473 4739TIP3 OH270790 3.986 0.679 3.037 0.2889 0.6993 -0.9851 4739TIP3 H170791 3.966 0.671 3.130 -0.7784 2.7075 -0.9789 4739TIP3 H270792 3.905 0.652 2.993 -0.4853 3.0986 -1.1645 4740TIP3 OH270793 3.784 4.525 3.225 0.2826 -0.6477 -0.5043 4740TIP3 H170794 3.873 4.507 3.256 -0.2728 0.2436 1.7475 4740TIP3 H270795 3.736 4.552 3.302 -1.1592 1.9385 -2.1570 4741TIP3 OH270796 4.503 7.126 10.846 0.6227 -0.2814 0.5086 4741TIP3 H170797 4.563 7.106 10.775 -0.3376 -1.1555 -0.0926 4741TIP3 H270798 4.554 7.180 10.907 2.2713 -1.7129 0.4566 4742TIP3 OH270799 11.244 7.030 0.151 -0.1717 0.1297 0.8561 4742TIP3 H170800 11.153 7.018 0.177 -0.4450 1.3795 0.5464 4742TIP3 H270801 11.243 7.109 0.096 0.9393 -0.4211 0.0046 4743TIP3 OH270802 0.602 11.151 1.037 -0.1102 0.4916 0.3221 4743TIP3 H170803 0.601 11.173 0.944 1.1998 0.6099 0.3178 4743TIP3 H270804 0.556 11.067 1.042 -1.2172 1.0416 -0.2609 4744TIP3 OH270805 6.103 1.304 1.669 0.1771 -0.4560 -0.1556 4744TIP3 H170806 6.081 1.245 1.597 -0.4695 -0.0655 -0.2846 4744TIP3 H270807 6.050 1.382 1.654 1.7540 0.5753 -0.5280 4745TIP3 OH270808 2.730 5.518 0.073 -0.4752 0.3718 0.1649 4745TIP3 H170809 2.717 5.423 0.075 -0.0510 0.2731 -1.0378 4745TIP3 H270810 2.643 5.554 0.089 -0.5923 -0.2055 0.9006 4746TIP3 OH270811 6.225 7.028 8.514 0.6680 -0.5086 0.2422 4746TIP3 H170812 6.165 7.103 8.516 2.1165 0.7046 0.8849 4746TIP3 H270813 6.289 7.050 8.446 -0.0119 -2.1353 -0.9808 4747TIP3 OH270814 4.734 1.532 2.362 -0.8036 -0.6633 0.5390 4747TIP3 H170815 4.798 1.603 2.369 -1.9679 0.3677 1.0794 4747TIP3 H270816 4.735 1.491 2.449 0.4668 -1.8762 -0.0165 4748TIP3 OH270817 9.091 6.914 1.264 -0.0326 0.1040 0.2820 4748TIP3 H170818 9.106 7.004 1.294 -0.5181 0.0642 0.6503 4748TIP3 H270819 8.999 6.897 1.282 -0.0742 -0.2942 -0.2609 4749TIP3 OH270820 3.231 6.116 12.639 -0.2972 0.1293 -0.0734 4749TIP3 H170821 3.285 6.189 12.610 -1.3102 0.4359 -1.2839 4749TIP3 H270822 3.174 6.097 12.565 -0.9094 -1.0811 0.6653 4750TIP3 OH270823 10.345 9.776 8.478 0.7871 0.5246 -0.3651 4750TIP3 H170824 10.436 9.746 8.476 0.5645 -0.3921 1.5822 4750TIP3 H270825 10.321 9.784 8.385 2.1548 -1.3323 -0.9347 4751TIP3 OH270826 6.746 7.473 8.683 -0.0778 -0.3825 -0.2205 4751TIP3 H170827 6.673 7.532 8.701 -1.0202 -1.6702 0.3126 4751TIP3 H270828 6.750 7.416 8.759 0.3930 -1.4158 -0.9929 4752TIP3 OH270829 2.303 7.223 8.886 -0.7023 -0.3934 -0.2831 4752TIP3 H170830 2.335 7.146 8.838 0.1707 -1.1051 1.3741 4752TIP3 H270831 2.364 7.293 8.862 -0.8153 -0.4939 -0.8974 4753TIP3 OH270832 1.395 9.071 10.945 0.1418 0.2808 -0.8073 4753TIP3 H170833 1.436 8.987 10.968 0.9217 0.4448 -1.5379 4753TIP3 H270834 1.310 9.069 10.989 -0.8305 -1.8716 -2.5992 4754TIP3 OH270835 9.575 9.585 3.348 0.2057 0.3596 -0.3929 4754TIP3 H170836 9.589 9.495 3.378 -1.8199 -0.5270 -1.8137 4754TIP3 H270837 9.661 9.625 3.350 1.3628 -1.9496 -0.6891 4755TIP3 OH270838 7.078 9.369 9.519 0.4124 -0.2772 0.0812 4755TIP3 H170839 7.085 9.455 9.478 0.0793 -0.3115 -0.0552 4755TIP3 H270840 7.118 9.309 9.456 -0.0243 -0.3191 -0.1566 4756TIP3 OH270841 6.209 9.623 12.186 0.7483 0.4218 0.5076 4756TIP3 H170842 6.164 9.629 12.270 0.2163 1.3558 0.1741 4756TIP3 H270843 6.266 9.547 12.194 -1.5727 -1.4278 0.6148 4757TIP3 OH270844 3.477 10.633 9.003 -0.2385 0.0179 -0.0659 4757TIP3 H170845 3.422 10.570 8.955 -0.5290 -0.5605 0.9736 4757TIP3 H270846 3.528 10.578 9.063 -0.7762 0.7845 1.1364 4758TIP3 OH270847 3.559 1.336 2.410 0.3282 -0.1446 -0.4549 4758TIP3 H170848 3.638 1.281 2.411 -0.0008 -0.6237 -0.6682 4758TIP3 H270849 3.493 1.284 2.457 0.2726 0.4640 0.1632 4759TIP3 OH270850 2.587 0.813 7.950 0.1920 0.2340 0.4823 4759TIP3 H170851 2.596 0.742 8.014 0.1754 0.3033 0.5626 4759TIP3 H270852 2.529 0.777 7.883 -0.3801 0.4093 0.8714 4760TIP3 OH270853 8.950 10.626 2.544 -0.0252 -0.4800 -0.1083 4760TIP3 H170854 9.042 10.607 2.527 1.2048 3.5983 0.8342 4760TIP3 H270855 8.916 10.660 2.461 0.3908 1.2834 0.4105 4761TIP3 OH270856 3.767 11.406 2.634 -0.0754 -0.2216 -0.1443 4761TIP3 H170857 3.692 11.398 2.694 0.2144 -0.4851 0.1845 4761TIP3 H270858 3.797 11.316 2.620 -0.6733 -0.2505 -1.3751 4762TIP3 OH270859 5.645 7.467 8.906 -0.6845 -0.1503 0.2196 4762TIP3 H170860 5.650 7.388 8.852 -0.1089 -0.6843 1.0199 4762TIP3 H270861 5.584 7.444 8.976 -1.4107 0.5279 -0.1818 4763TIP3 OH270862 7.472 3.691 3.852 0.0788 0.0969 0.4874 4763TIP3 H170863 7.426 3.610 3.876 -1.6953 1.1092 0.6654 4763TIP3 H270864 7.472 3.691 3.756 0.0066 -0.0645 0.4875 4764TIP3 OH270865 1.660 8.855 11.609 0.0457 0.6222 -0.1064 4764TIP3 H170866 1.700 8.866 11.695 1.0060 -0.0698 -0.4347 4764TIP3 H270867 1.703 8.777 11.573 -2.7705 -1.1801 0.1241 4765TIP3 OH270868 9.868 8.438 8.950 0.3218 0.0642 -0.4069 4765TIP3 H170869 9.787 8.462 8.904 1.0850 2.3181 -0.6722 4765TIP3 H270870 9.854 8.347 8.976 -2.7186 0.6816 0.4593 4766TIP3 OH270871 2.183 10.554 1.364 0.0312 -1.0366 0.1442 4766TIP3 H170872 2.234 10.604 1.300 0.9234 -4.2327 -1.8942 4766TIP3 H270873 2.098 10.541 1.322 -0.8256 0.1317 1.4180 4767TIP3 OH270874 1.083 1.000 10.328 -0.2001 0.0313 0.6583 4767TIP3 H170875 1.072 1.068 10.395 0.8158 0.4596 0.4025 4767TIP3 H270876 1.178 0.992 10.316 -0.3268 -0.9532 0.1904 4768TIP3 OH270877 1.301 11.296 11.440 -0.0052 0.1594 -0.1114 4768TIP3 H170878 1.231 11.242 11.477 -1.8577 1.7241 -1.2055 4768TIP3 H270879 1.257 11.373 11.406 1.9309 0.0833 -3.1218 4769TIP3 OH270880 5.632 5.895 0.415 0.6174 0.4518 0.0991 4769TIP3 H170881 5.581 5.842 0.354 0.5892 -0.9706 1.2961 4769TIP3 H270882 5.650 5.837 0.489 1.8036 1.6986 0.8550 4770TIP3 OH270883 2.704 10.151 2.065 -0.2236 0.4343 0.2410 4770TIP3 H170884 2.613 10.157 2.035 -0.9400 -3.2667 1.2322 4770TIP3 H270885 2.702 10.183 2.155 -0.6267 0.1436 0.3406 4771TIP3 OH270886 6.826 9.310 3.953 0.1200 0.9440 -0.1488 4771TIP3 H170887 6.751 9.341 4.005 -0.5209 1.3696 -1.2861 4771TIP3 H270888 6.837 9.376 3.885 2.0416 1.2875 0.4353 4772TIP3 OH270889 4.751 11.198 4.519 -0.5898 -0.6491 -0.4248 4772TIP3 H170890 4.771 11.235 4.433 -1.5025 0.1752 -0.3063 4772TIP3 H270891 4.685 11.258 4.556 1.7943 0.6512 2.0468 4773TIP3 OH270892 0.477 11.672 11.030 -0.3903 0.4916 1.1521 4773TIP3 H170893 0.388 11.640 11.012 -0.3640 -0.2022 2.1847 4773TIP3 H270894 0.468 11.725 11.109 0.3319 -0.7837 2.1285 4774TIP3 OH270895 9.050 0.245 12.900 0.1231 -0.0064 0.1245 4774TIP3 H170896 9.000 0.169 12.930 1.3789 -0.4810 1.1625 4774TIP3 H270897 9.068 0.294 12.981 -0.7749 1.4878 -0.5466 4775TIP3 OH270898 10.331 10.778 11.651 0.2609 -0.0009 -0.4189 4775TIP3 H170899 10.341 10.839 11.724 1.5000 -1.4127 0.6530 4775TIP3 H270900 10.316 10.833 11.574 -2.3879 1.5010 1.0492 4776TIP3 OH270901 6.132 2.472 11.769 -0.3344 0.2325 -0.1079 4776TIP3 H170902 6.116 2.528 11.694 -2.9880 0.2345 0.3719 4776TIP3 H270903 6.091 2.517 11.843 2.4835 0.4051 1.4980 4777TIP3 OH270904 10.571 8.456 9.073 0.3108 0.1021 -0.0671 4777TIP3 H170905 10.638 8.397 9.107 1.1686 -0.3034 -2.2899 4777TIP3 H270906 10.579 8.450 8.978 -1.4194 1.7432 -0.3906 4778TIP3 OH270907 11.813 3.435 12.521 0.3835 -0.3109 -0.4028 4778TIP3 H170908 11.905 3.439 12.544 0.9142 0.0831 -2.4094 4778TIP3 H270909 11.812 3.436 12.425 -1.7227 0.1386 -0.4196 4779TIP3 OH270910 3.269 8.932 0.606 0.3044 -0.2063 -0.1679 4779TIP3 H170911 3.199 8.877 0.641 -0.1141 -1.5420 -2.8390 4779TIP3 H270912 3.233 9.021 0.610 -0.9358 -0.6878 -0.0775 4780TIP3 OH270913 6.742 11.273 12.377 0.8553 0.3232 0.7532 4780TIP3 H170914 6.700 11.229 12.303 -2.4314 -0.4939 2.8886 4780TIP3 H270915 6.833 11.284 12.350 0.2109 -1.4739 -2.6741 4781TIP3 OH270916 2.544 9.741 4.358 -0.4287 -0.4397 -0.1050 4781TIP3 H170917 2.556 9.664 4.303 -1.4975 1.1134 -2.6678 4781TIP3 H270918 2.620 9.797 4.339 -0.4939 -0.1321 0.4946 4782TIP3 OH270919 1.051 3.269 3.110 -0.5167 -0.1253 -0.4448 4782TIP3 H170920 1.084 3.265 3.020 0.2298 -0.3304 -0.1735 4782TIP3 H270921 0.968 3.316 3.104 0.0089 0.7499 -1.1087 4783TIP3 OH270922 5.897 2.145 4.294 -0.3235 -0.0256 -0.3326 4783TIP3 H170923 5.928 2.234 4.311 -0.1217 -0.1803 0.1290 4783TIP3 H270924 5.804 2.155 4.272 0.3058 0.6026 -3.1184 4784TIP3 OH270925 8.555 11.578 8.898 -0.3284 0.4962 -0.5151 4784TIP3 H170926 8.630 11.592 8.841 -0.6955 0.7452 -0.9458 4784TIP3 H270927 8.516 11.496 8.868 -0.3974 0.5170 -0.4857 4785TIP3 OH270928 8.459 6.380 2.068 -0.2146 0.2950 0.0182 4785TIP3 H170929 8.384 6.436 2.091 -0.7918 0.4911 -2.0979 4785TIP3 H270930 8.466 6.318 2.141 -1.2097 1.4787 1.1770 4786TIP3 OH270931 7.098 5.131 11.618 -0.6353 -0.6978 0.8526 4786TIP3 H170932 7.053 5.054 11.651 -2.0554 -0.1910 0.1992 4786TIP3 H270933 7.106 5.115 11.524 1.8409 -1.3815 1.1175 4787TIP3 OH270934 3.899 5.054 4.143 -0.0047 0.8766 -0.0135 4787TIP3 H170935 3.976 5.105 4.167 0.1526 0.9649 -0.6938 4787TIP3 H270936 3.864 5.097 4.065 -0.9294 1.0248 0.4602 4788TIP3 OH270937 5.561 10.000 11.054 0.0427 0.3622 -0.0526 4788TIP3 H170938 5.627 10.062 11.023 -1.2961 3.1731 2.2922 4788TIP3 H270939 5.580 9.990 11.147 -0.6830 -1.7045 -0.0779 4789TIP3 OH270940 7.783 6.165 11.998 -0.3816 0.7419 -0.3361 4789TIP3 H170941 7.793 6.081 11.953 -1.3512 1.8484 -2.7526 4789TIP3 H270942 7.859 6.217 11.970 0.6784 0.4813 1.8057 4790TIP3 OH270943 6.233 0.640 3.621 0.3120 -0.5347 0.9368 4790TIP3 H170944 6.307 0.607 3.570 -1.3398 -0.2939 -1.7647 4790TIP3 H270945 6.171 0.672 3.557 -0.7929 2.3774 3.2224 4791TIP3 OH270946 7.521 2.571 2.870 0.4388 0.3400 -0.1372 4791TIP3 H170947 7.546 2.602 2.783 0.1501 -0.1479 -0.4012 4791TIP3 H270948 7.603 2.539 2.908 0.6433 0.9492 -0.0581 4792TIP3 OH270949 7.194 8.469 1.886 0.8694 -0.3059 -0.5625 4792TIP3 H170950 7.160 8.450 1.798 -0.0995 0.0408 -0.2766 4792TIP3 H270951 7.135 8.537 1.920 0.7338 -1.0155 0.6668 4793TIP3 OH270952 3.143 4.095 9.174 -0.0604 0.5297 0.3172 4793TIP3 H170953 3.152 4.067 9.266 1.1389 2.6189 0.9115 4793TIP3 H270954 3.231 4.126 9.150 -0.2534 -0.3242 -1.6972 4794TIP3 OH270955 1.233 7.734 11.830 0.5398 -0.0429 0.0305 4794TIP3 H170956 1.287 7.759 11.754 1.1737 0.4355 0.6304 4794TIP3 H270957 1.153 7.785 11.820 0.6465 0.0695 -0.2778 4795TIP3 OH270958 9.701 9.092 2.460 0.0379 0.0441 0.6826 4795TIP3 H170959 9.789 9.053 2.463 -0.4177 -1.2127 -0.8922 4795TIP3 H270960 9.713 9.181 2.494 1.9991 0.0415 0.1233 4796TIP3 OH270961 11.242 7.449 2.438 -0.4895 0.2558 0.2054 4796TIP3 H170962 11.194 7.377 2.478 1.6909 -1.4965 -0.1361 4796TIP3 H270963 11.226 7.439 2.344 1.6730 -1.3202 -0.0594 4797TIP3 OH270964 2.206 6.584 11.755 -0.1531 -0.2805 0.3030 4797TIP3 H170965 2.244 6.657 11.805 0.5901 0.9248 -1.9001 4797TIP3 H270966 2.277 6.521 11.748 -0.0013 -0.0892 0.0988 4798TIP3 OH270967 4.138 3.264 2.348 0.4846 0.1097 -0.6670 4798TIP3 H170968 4.152 3.345 2.299 0.9895 -0.4028 -1.3993 4798TIP3 H270969 4.163 3.195 2.286 -1.2764 -0.6743 -0.5493 4799TIP3 OH270970 5.173 10.539 0.576 -0.1067 0.1377 -0.2539 4799TIP3 H170971 5.215 10.534 0.491 -1.6585 -0.3057 -1.0295 4799TIP3 H270972 5.225 10.481 0.632 0.9132 0.4264 -0.8933 4800TIP3 OH270973 2.900 8.505 2.679 0.0429 -0.5848 -0.0338 4800TIP3 H170974 2.917 8.478 2.589 -0.9644 -0.0280 -0.4125 4800TIP3 H270975 2.934 8.594 2.684 0.6404 -0.8276 0.3212 4801TIP3 OH270976 6.491 3.752 3.257 0.2158 0.2855 -0.1298 4801TIP3 H170977 6.568 3.806 3.241 -0.2120 0.7380 -0.6947 4801TIP3 H270978 6.500 3.723 3.348 1.0404 0.3434 -0.1873 4802TIP3 OH270979 6.049 3.477 10.491 0.3619 -0.2872 -0.1390 4802TIP3 H170980 6.047 3.406 10.427 -0.0565 0.7222 -1.3139 4802TIP3 H270981 5.968 3.526 10.473 1.2024 1.1343 -0.1607 4803TIP3 OH270982 4.838 9.951 12.486 -0.1377 -0.0081 -0.7071 4803TIP3 H170983 4.909 9.909 12.436 -0.3253 0.8105 -1.6860 4803TIP3 H270984 4.760 9.937 12.433 0.0149 2.8034 -1.8465 4804TIP3 OH270985 3.877 6.031 8.795 -0.3623 0.1948 -0.2562 4804TIP3 H170986 3.882 5.956 8.734 0.9628 0.6664 -0.7644 4804TIP3 H270987 3.821 6.095 8.749 -1.9048 -0.6285 0.3887 4805TIP3 OH270988 7.267 3.050 1.953 -0.2028 0.1748 -0.3971 4805TIP3 H170989 7.187 3.005 1.925 0.2205 -1.2716 0.5888 4805TIP3 H270990 7.338 2.999 1.912 0.2931 0.0010 0.6568 4806TIP3 OH270991 7.820 3.022 0.962 -0.2269 -0.2001 0.4863 4806TIP3 H170992 7.763 3.087 0.921 0.1334 0.0951 0.4496 4806TIP3 H270993 7.776 3.000 1.044 0.0530 0.6941 0.8818 4807TIP3 OH270994 10.235 7.431 2.479 0.1538 0.3045 0.5225 4807TIP3 H170995 10.266 7.340 2.482 2.2695 0.8054 -2.1982 4807TIP3 H270996 10.296 7.477 2.537 0.3165 0.2998 0.3540 4808TIP3 OH270997 3.966 7.782 8.144 0.1987 -0.4426 -0.0667 4808TIP3 H170998 4.009 7.840 8.207 0.3560 0.2267 -0.7729 4808TIP3 H270999 3.884 7.825 8.123 0.0788 -0.7365 -0.2122 4809TIP3 OH271000 8.408 1.178 3.240 -0.2844 -0.3396 -0.2315 4809TIP3 H171001 8.315 1.195 3.253 0.2066 1.7134 0.9536 4809TIP3 H271002 8.419 1.175 3.145 -2.0609 -4.0954 -0.4855 4810TIP3 OH271003 1.413 0.199 4.056 0.1534 0.4191 0.3862 4810TIP3 H171004 1.426 0.130 4.121 -0.0363 0.5924 0.6090 4810TIP3 H271005 1.391 0.152 3.975 3.7353 -0.0388 -0.4977 4811TIP3 OH271006 8.630 7.498 2.743 0.1587 -0.1603 0.6643 4811TIP3 H171007 8.687 7.541 2.679 1.1890 0.1338 1.7442 4811TIP3 H271008 8.570 7.566 2.772 -0.6842 -0.4287 -0.3478 4812TIP3 OH271009 2.013 8.361 2.483 0.4375 0.0982 -0.3646 4812TIP3 H171010 2.051 8.404 2.559 -0.9089 -1.0453 1.0003 4812TIP3 H271011 1.942 8.419 2.456 -0.0153 -0.2086 0.1586 4813TIP3 OH271012 8.326 6.019 2.626 0.1959 0.0531 0.0886 4813TIP3 H171013 8.345 5.934 2.667 -1.6545 0.1012 1.1861 4813TIP3 H271014 8.406 6.070 2.638 0.2980 -0.5151 2.2316 4814TIP3 OH271015 0.165 11.607 9.294 -0.2931 -0.0585 -0.2567 4814TIP3 H171016 0.206 11.658 9.364 -0.3638 -0.9985 0.4846 4814TIP3 H271017 0.141 11.672 9.229 -1.3388 1.0126 1.1314 4815TIP3 OH271018 4.428 9.539 4.168 0.0449 0.0387 0.1396 4815TIP3 H171019 4.507 9.583 4.138 -2.1447 2.4205 -2.7510 4815TIP3 H271020 4.403 9.586 4.247 1.0090 -0.1544 0.5727 4816TIP3 OH271021 4.757 9.695 2.472 -0.0114 -0.3950 0.2686 4816TIP3 H171022 4.825 9.661 2.530 -0.0195 -2.4380 -0.8350 4816TIP3 H271023 4.700 9.620 2.456 -0.6185 0.3969 -1.4937 4817TIP3 OH271024 5.028 0.136 3.813 0.2556 -0.4810 -0.6263 4817TIP3 H171025 5.001 0.053 3.854 -1.1317 -0.5395 -1.5599 4817TIP3 H271026 5.048 0.112 3.722 0.3096 0.1256 -0.7756 4818TIP3 OH271027 6.812 3.009 3.230 -0.2197 0.8468 -0.2802 4818TIP3 H171028 6.766 3.038 3.309 1.2444 -0.3339 1.0913 4818TIP3 H271029 6.891 3.062 3.227 -0.7492 1.6091 -1.5892 4819TIP3 OH271030 10.832 5.903 1.824 -0.1550 -0.4433 0.1349 4819TIP3 H171031 10.925 5.908 1.800 -0.0674 1.7876 0.7402 4819TIP3 H271032 10.832 5.864 1.911 0.1938 -0.5927 0.0725 4820TIP3 OH271033 1.180 1.911 12.357 0.1576 0.5562 -0.7736 4820TIP3 H171034 1.201 1.955 12.439 1.3861 -1.1793 -0.1068 4820TIP3 H271035 1.192 1.818 12.375 0.0744 0.0931 -2.8185 4821TIP3 OH271036 4.691 10.084 4.178 -0.3929 0.1535 -0.0742 4821TIP3 H171037 4.785 10.066 4.174 -0.1468 1.0227 1.0981 4821TIP3 H271038 4.651 9.998 4.190 0.2812 -0.1781 -0.1193 4822TIP3 OH271039 7.161 8.704 0.623 0.2899 -0.6992 0.2643 4822TIP3 H171040 7.134 8.757 0.698 -1.2703 -2.4801 1.0582 4822TIP3 H271041 7.085 8.648 0.605 0.9545 -0.9470 -2.0903 4823TIP3 OH271042 10.628 3.944 1.243 -0.8890 0.1248 -0.1379 4823TIP3 H171043 10.646 4.036 1.260 -0.8124 -0.4143 3.2392 4823TIP3 H271044 10.548 3.946 1.190 -0.4182 2.1041 -0.8861 4824TIP3 OH271045 11.423 5.375 2.087 0.5196 0.4466 -0.3305 4824TIP3 H171046 11.360 5.442 2.112 1.0978 1.2653 -1.0170 4824TIP3 H271047 11.494 5.383 2.151 0.8254 0.8469 -0.7114 4825TIP3 OH271048 0.432 9.781 10.323 -0.3657 0.2644 -0.1837 4825TIP3 H171049 0.386 9.827 10.253 -1.4469 1.2481 1.1143 4825TIP3 H271050 0.415 9.834 10.401 3.1113 0.8149 0.3673 4826TIP3 OH271051 6.944 0.735 0.893 -0.9353 -0.0727 -0.3450 4826TIP3 H171052 6.852 0.738 0.917 -0.4965 0.4287 1.3937 4826TIP3 H271053 6.949 0.788 0.813 -1.9871 0.8314 0.1602 4827TIP3 OH271054 0.151 10.366 12.237 -0.4481 -0.3830 0.2278 4827TIP3 H171055 0.138 10.278 12.271 -1.8695 -0.6829 -0.9736 4827TIP3 H271056 0.202 10.411 12.304 0.4618 -2.1579 0.7724 4828TIP3 OH271057 10.281 7.964 11.195 0.4717 0.5569 -0.1305 4828TIP3 H171058 10.364 7.968 11.148 0.1465 3.1837 -0.6758 4828TIP3 H271059 10.219 8.011 11.139 -2.0560 -3.1621 -0.8003 4829TIP3 OH271060 10.754 1.143 8.477 -0.0734 0.3750 -0.3415 4829TIP3 H171061 10.672 1.148 8.427 -0.0014 0.1816 -0.4796 4829TIP3 H271062 10.775 1.050 8.479 0.5377 0.4920 -0.9443 4830TIP3 OH271063 11.219 3.340 9.561 -0.0803 0.8600 0.3375 4830TIP3 H171064 11.193 3.430 9.581 -2.4707 0.4201 -0.5173 4830TIP3 H271065 11.285 3.349 9.493 -0.9979 1.9742 -0.4407 4831TIP3 OH271066 8.969 1.190 1.333 -0.2280 -0.5952 -0.1665 4831TIP3 H171067 8.998 1.135 1.406 1.0289 2.4000 1.7786 4831TIP3 H271068 9.011 1.152 1.256 1.4878 -1.7217 1.2589 4832TIP3 OH271069 7.085 5.254 4.092 -0.8968 0.0290 -0.2692 4832TIP3 H171070 7.159 5.315 4.087 -1.1479 0.2680 -1.2938 4832TIP3 H271071 7.037 5.268 4.010 -2.1867 0.0165 0.4558 4833TIP3 OH271072 8.458 1.996 1.465 -0.5240 0.6198 -0.0233 4833TIP3 H171073 8.481 1.903 1.474 -0.1143 0.5810 -1.3394 4833TIP3 H271074 8.523 2.041 1.520 0.9455 0.2909 -1.4173 4834TIP3 OH271075 7.598 5.326 3.453 0.6723 0.2627 -0.0673 4834TIP3 H171076 7.604 5.259 3.521 -0.3331 0.1974 -0.0296 4834TIP3 H271077 7.677 5.314 3.400 0.9029 -0.4214 0.4226 4835TIP3 OH271078 1.920 4.906 2.570 -0.4739 -0.6515 0.9012 4835TIP3 H171079 1.837 4.921 2.526 -0.1695 -0.7960 0.2609 4835TIP3 H271080 1.902 4.924 2.662 -0.8449 0.7764 0.5805 4836TIP3 OH271081 5.353 6.625 3.673 -0.5855 0.1320 0.0898 4836TIP3 H171082 5.435 6.593 3.636 -0.1473 -0.6067 1.5826 4836TIP3 H271083 5.289 6.617 3.603 0.4691 0.0436 -0.8799 4837TIP3 OH271084 6.270 1.515 9.288 0.3782 -0.5964 -0.8617 4837TIP3 H171085 6.276 1.434 9.237 -0.7972 -1.0410 -0.3484 4837TIP3 H271086 6.178 1.520 9.313 0.8487 -0.2339 0.9423 4838TIP3 OH271087 3.378 1.135 2.567 -0.5460 -0.6491 0.3044 4838TIP3 H171088 3.462 1.154 2.610 -2.1062 1.1517 2.8951 4838TIP3 H271089 3.386 1.045 2.537 2.3509 -0.4879 0.2901 4839TIP3 OH271090 9.318 11.799 2.502 -0.1373 -0.4110 0.5385 4839TIP3 H171091 9.363 11.871 2.547 -0.0403 -1.6809 2.6484 4839TIP3 H271092 9.225 11.816 2.518 -0.0776 -1.2801 2.0367 4840TIP3 OH271093 5.072 11.059 0.116 0.4970 0.0671 0.4581 4840TIP3 H171094 5.007 11.128 0.102 0.2235 -0.6749 -2.9042 4840TIP3 H271095 5.154 11.097 0.087 0.9164 -0.1318 1.3466 4841TIP3 OH271096 9.662 10.857 0.221 -0.2032 -0.0169 -0.1254 4841TIP3 H171097 9.713 10.836 0.299 0.7237 0.1504 -0.6718 4841TIP3 H271098 9.680 10.786 0.160 -0.7681 -0.0481 -0.2613 4842TIP3 OH271099 3.175 2.408 3.049 -0.4049 0.2823 -0.2093 4842TIP3 H171100 3.181 2.503 3.041 -2.9602 0.6123 1.1087 4842TIP3 H271101 3.184 2.390 3.142 -2.5550 -0.4901 -0.1084 4843TIP3 OH271102 6.069 6.624 12.135 0.1905 0.1112 -0.1140 4843TIP3 H171103 5.996 6.685 12.149 0.1756 -0.3281 1.8734 4843TIP3 H271104 6.038 6.541 12.169 1.3223 -0.2805 -0.0111 4844TIP3 OH271105 5.650 10.783 10.401 -0.5049 -0.3144 -0.1110 4844TIP3 H171106 5.669 10.815 10.313 -0.0144 -1.1911 -0.3297 4844TIP3 H271107 5.717 10.717 10.418 -1.8585 -1.6817 0.0833 4845TIP3 OH271108 5.181 10.739 2.352 -0.3219 0.2555 0.2806 4845TIP3 H171109 5.149 10.656 2.317 -1.8241 0.7184 0.4597 4845TIP3 H271110 5.236 10.715 2.426 -1.2443 -0.5745 0.7141 4846TIP3 OH271111 6.966 3.867 2.071 0.8293 -0.2290 0.2366 4846TIP3 H171112 7.012 3.893 1.991 -0.0369 -1.0691 -0.5631 4846TIP3 H271113 6.944 3.949 2.115 -1.7563 0.5005 -2.1449 4847TIP3 OH271114 6.620 10.451 0.991 -0.1385 0.6362 -0.3235 4847TIP3 H171115 6.649 10.540 0.972 -2.5897 1.8090 1.0080 4847TIP3 H271116 6.550 10.461 1.055 -1.0224 -2.2173 -0.6952 4848TIP3 OH271117 1.534 9.875 1.869 0.4620 -0.1256 -0.0822 4848TIP3 H171118 1.543 9.846 1.960 -0.1644 0.3218 0.1301 4848TIP3 H271119 1.480 9.808 1.827 0.4824 -0.1683 -0.0404 4849TIP3 OH271120 9.175 5.930 4.291 0.0241 0.5715 -0.0924 4849TIP3 H171121 9.256 5.977 4.311 1.5045 -1.1121 -1.7262 4849TIP3 H271122 9.138 5.908 4.377 0.1208 3.2070 0.6949 4850TIP3 OH271123 5.864 11.251 0.486 0.0463 -0.0788 -0.4886 4850TIP3 H171124 5.926 11.275 0.555 -0.1833 -1.8218 0.3688 4850TIP3 H271125 5.875 11.320 0.420 2.9264 -0.3410 -0.4092 4851TIP3 OH271126 5.796 8.959 0.486 0.8123 0.0027 -0.8785 4851TIP3 H171127 5.873 8.914 0.451 1.4383 1.2844 -1.2209 4851TIP3 H271128 5.723 8.925 0.434 0.6366 -3.2108 1.1549 4852TIP3 OH271129 6.840 0.587 9.238 -0.4417 0.2982 0.0419 4852TIP3 H171130 6.800 0.501 9.227 -0.0812 -0.0781 1.4842 4852TIP3 H271131 6.817 0.634 9.158 -0.1467 -1.3188 -1.0477 4853TIP3 OH271132 5.980 0.137 9.248 0.2940 -0.3013 0.7450 4853TIP3 H171133 5.947 0.156 9.161 0.0668 0.8291 1.0693 4853TIP3 H271134 5.958 0.044 9.262 0.1485 -0.4328 -0.3018 4854TIP3 OH271135 9.613 1.556 12.644 0.3785 0.3295 -0.0965 4854TIP3 H171136 9.644 1.492 12.580 -1.5304 1.2032 -2.0123 4854TIP3 H271137 9.646 1.640 12.612 -0.6632 0.7926 -0.0064 4855TIP3 OH271138 8.360 8.318 8.788 0.2685 -0.2730 0.3101 4855TIP3 H171139 8.291 8.254 8.803 0.4873 -0.4772 0.4518 4855TIP3 H271140 8.380 8.310 8.695 0.1588 -0.2694 0.2855 4856TIP3 OH271141 0.069 1.998 8.816 0.1643 -0.0136 0.1937 4856TIP3 H171142 0.006 1.980 8.746 -0.8890 0.3816 1.0131 4856TIP3 H271143 0.068 2.093 8.824 0.0626 -0.0761 0.9326 4857TIP3 OH271144 5.566 6.821 1.148 0.2105 0.0244 -0.0962 4857TIP3 H171145 5.640 6.857 1.197 1.2337 -0.0515 -1.5094 4857TIP3 H271146 5.599 6.738 1.113 -0.9912 -0.6490 0.3195 4858TIP3 OH271147 4.030 2.324 1.977 -0.1386 -0.5577 0.1140 4858TIP3 H171148 4.110 2.320 2.029 -0.1371 0.7613 0.2377 4858TIP3 H271149 3.988 2.239 1.991 -0.1099 -0.2657 2.2191 4859TIP3 OH271150 3.507 11.073 0.186 0.0633 -0.6131 -0.1340 4859TIP3 H171151 3.585 11.017 0.179 0.0228 -0.9420 1.6923 4859TIP3 H271152 3.441 11.017 0.226 -0.7860 0.0113 -0.6251 4860TIP3 OH271153 8.295 9.450 3.462 0.1341 0.1996 -0.0897 4860TIP3 H171154 8.307 9.525 3.403 0.4802 0.6537 0.5492 4860TIP3 H271155 8.211 9.465 3.505 -0.2397 -0.2613 -0.6355 4861TIP3 OH271156 7.302 2.169 2.284 0.6835 -0.2367 -0.0574 4861TIP3 H171157 7.336 2.236 2.225 2.7035 -0.6326 0.5785 4861TIP3 H271158 7.266 2.217 2.358 0.1814 0.1905 -0.5715 4862TIP3 OH271159 6.619 10.669 11.516 0.1472 -0.2811 -0.0462 4862TIP3 H171160 6.536 10.659 11.563 1.3104 1.0257 2.4613 4862TIP3 H271161 6.676 10.603 11.553 1.1098 0.8007 0.4636 4863TIP3 OH271162 1.905 5.009 12.067 -0.4547 0.0735 -0.2204 4863TIP3 H171163 1.861 5.057 12.137 -1.3563 -0.2334 -0.5701 4863TIP3 H271164 1.859 4.925 12.062 0.2274 -0.2929 -0.5340 4864TIP3 OH271165 5.638 4.990 2.176 0.2502 0.7221 -0.6855 4864TIP3 H171166 5.643 4.960 2.267 -0.0235 3.0171 0.1631 4864TIP3 H271167 5.650 4.911 2.124 -2.9260 -1.2932 1.2864 4865TIP3 OH271168 9.050 0.208 9.561 -0.2484 -0.0660 0.2506 4865TIP3 H171169 8.994 0.133 9.545 0.1891 0.0361 -2.1193 4865TIP3 H271170 9.082 0.195 9.650 -1.8386 -1.5446 0.6697 4866TIP3 OH271171 10.930 2.107 9.225 -0.0180 -0.0876 -0.1576 4866TIP3 H171172 10.961 2.026 9.185 -1.0205 -0.8334 0.5269 4866TIP3 H271173 10.921 2.086 9.318 1.7180 1.4422 0.3990 4867TIP3 OH271174 11.581 11.036 12.430 0.3124 -0.4258 -0.0710 4867TIP3 H171175 11.653 11.082 12.474 -0.4739 -0.5613 1.4168 4867TIP3 H271176 11.502 11.079 12.462 -0.4017 -2.1298 0.5593 4868TIP3 OH271177 6.452 11.648 10.849 -0.0129 0.4374 -0.2021 4868TIP3 H171178 6.538 11.606 10.854 1.0983 2.6402 0.3566 4868TIP3 H271179 6.409 11.623 10.932 1.2546 1.6175 0.8610 4869TIP3 OH271180 0.835 5.968 12.898 0.1364 -0.3963 -0.2373 4869TIP3 H171181 0.809 5.880 12.926 0.1295 -0.7649 -1.3656 4869TIP3 H271182 0.886 5.953 12.818 -1.0327 0.7232 -1.2140 4870TIP3 OH271183 9.911 5.921 8.699 0.0768 -0.3285 -0.2827 4870TIP3 H171184 9.930 5.848 8.640 -3.0658 -0.8566 -0.8097 4870TIP3 H271185 9.949 5.998 8.655 -1.5201 -0.8232 -2.7214 4871TIP3 OH271186 8.011 11.117 8.686 0.0411 -0.3879 0.1949 4871TIP3 H171187 7.958 11.163 8.752 -1.4155 1.4142 -2.0934 4871TIP3 H271188 8.100 11.149 8.702 -0.0040 -1.0432 2.0926 4872TIP3 OH271189 3.601 7.393 2.544 0.3917 0.3530 -0.5015 4872TIP3 H171190 3.559 7.477 2.564 0.5239 0.7391 -1.8025 4872TIP3 H271191 3.532 7.328 2.562 -1.0630 1.0201 -3.2094 4873TIP3 OH271192 9.024 1.637 12.365 0.3312 0.2803 0.2472 4873TIP3 H171193 9.120 1.634 12.364 0.4017 1.7150 -1.0322 4873TIP3 H271194 9.003 1.729 12.380 -0.8570 -0.0565 0.7435 4874TIP3 OH271195 9.587 0.803 2.494 -0.3868 0.5956 -0.0148 4874TIP3 H171196 9.494 0.819 2.513 -0.5564 1.5240 -1.4640 4874TIP3 H271197 9.586 0.750 2.414 0.3291 1.1592 -0.4045 4875TIP3 OH271198 6.312 5.533 1.536 -0.0670 0.0610 -0.1213 4875TIP3 H171199 6.237 5.517 1.479 1.0534 -0.6020 -1.4579 4875TIP3 H271200 6.330 5.626 1.528 -0.3685 0.1075 -0.2671 4876TIP3 OH271201 7.428 5.825 3.561 -0.0003 -0.3774 0.3203 4876TIP3 H171202 7.427 5.754 3.626 1.1574 -1.7929 -1.1406 4876TIP3 H271203 7.451 5.782 3.479 1.1991 1.7737 -0.5441 4877TIP3 OH271204 10.213 5.660 10.101 -0.3883 -0.6698 0.2705 4877TIP3 H171205 10.140 5.613 10.060 0.1442 -1.2330 -0.0463 4877TIP3 H271206 10.205 5.750 10.068 -2.0575 -0.2219 1.7302 4878TIP3 OH271207 0.145 1.629 11.084 0.3288 -0.3700 0.3851 4878TIP3 H171208 0.228 1.676 11.092 0.9531 -1.0898 -1.4578 4878TIP3 H271209 0.169 1.537 11.078 -0.6017 -0.5973 -0.1054 4879TIP3 OH271210 10.142 11.790 12.691 -0.2691 -0.0354 -0.1296 4879TIP3 H171211 10.086 11.717 12.715 -0.9896 0.2182 -0.9620 4879TIP3 H271212 10.093 11.868 12.717 0.2006 0.1620 0.1625 4880TIP3 OH271213 8.269 3.880 9.108 -0.1704 -0.6066 -0.3644 4880TIP3 H171214 8.327 3.871 9.032 -0.5676 0.0596 -0.7564 4880TIP3 H271215 8.297 3.811 9.168 0.5360 -0.7681 -0.8664 4881TIP3 OH271216 8.221 0.908 1.296 0.3544 0.2973 0.0750 4881TIP3 H171217 8.277 0.848 1.246 0.8097 0.9631 -0.2310 4881TIP3 H271218 8.252 0.900 1.386 -0.4143 -0.8464 0.2517 4882TIP3 OH271219 2.086 2.529 8.922 0.0365 0.2906 -0.3682 4882TIP3 H171220 2.066 2.472 8.848 2.2636 0.5987 -1.2949 4882TIP3 H271221 2.127 2.606 8.882 3.7045 -0.6000 1.2047 4883TIP3 OH271222 2.520 9.521 2.901 -0.4777 0.0097 0.6447 4883TIP3 H171223 2.529 9.434 2.862 -0.6318 -0.0766 0.7978 4883TIP3 H271224 2.575 9.578 2.847 2.4442 -0.7814 2.4956 4884TIP3 OH271225 5.154 6.681 9.888 0.5287 -0.1900 0.2242 4884TIP3 H171226 5.160 6.776 9.883 -0.1623 -0.1016 0.8552 4884TIP3 H271227 5.162 6.651 9.797 -0.3767 0.5521 -0.1199 4885TIP3 OH271228 2.086 9.780 1.196 -0.0939 0.5343 0.1237 4885TIP3 H171229 2.099 9.724 1.120 0.5413 -0.6214 1.0624 4885TIP3 H271230 2.014 9.740 1.244 0.8160 0.1005 1.1624 4886TIP3 OH271231 6.109 6.627 1.300 -0.7445 0.0262 0.2990 4886TIP3 H171232 6.107 6.570 1.377 -0.5841 0.5024 0.6622 4886TIP3 H271233 6.124 6.567 1.226 -0.5882 -0.4001 0.6695 4887TIP3 OH271234 4.700 1.159 10.949 0.3370 0.3444 0.2906 4887TIP3 H171235 4.747 1.097 11.005 -0.8172 0.3096 1.2678 4887TIP3 H271236 4.731 1.245 10.977 -1.3588 0.4337 2.1845 4888TIP3 OH271237 6.249 8.630 11.836 0.5738 0.1889 0.0707 4888TIP3 H171238 6.273 8.721 11.818 -2.1756 0.9366 -0.2684 4888TIP3 H271239 6.182 8.636 11.904 -1.1467 -1.3870 -1.3669 4889TIP3 OH271240 6.089 0.512 2.511 -0.2062 0.1936 0.9799 4889TIP3 H171241 6.168 0.483 2.556 -0.4590 -0.3969 1.0507 4889TIP3 H271242 6.030 0.538 2.582 0.6025 2.5158 0.8922 4890TIP3 OH271243 6.008 10.948 11.759 -0.2880 0.2926 -0.5413 4890TIP3 H171244 6.054 10.926 11.839 -0.4953 -1.3897 -0.8477 4890TIP3 H271245 5.992 10.864 11.716 -0.7341 1.0974 -2.0408 4891TIP3 OH271246 5.573 2.374 1.452 0.6896 -0.3390 0.4582 4891TIP3 H171247 5.542 2.392 1.541 -2.2317 1.7475 -0.8078 4891TIP3 H271248 5.601 2.460 1.419 1.0336 -0.9329 -0.8389 4892TIP3 OH271249 1.028 10.119 3.154 0.3254 0.1467 -0.1524 4892TIP3 H171250 1.052 10.200 3.109 -0.4372 -0.2804 -1.3913 4892TIP3 H271251 1.091 10.111 3.225 3.2876 -0.4688 -2.6441 4893TIP3 OH271252 2.093 4.341 9.408 -0.1960 -0.4618 0.3594 4893TIP3 H171253 2.081 4.401 9.482 0.5204 2.6333 -1.8455 4893TIP3 H271254 2.005 4.326 9.375 -0.3217 0.0574 0.4456 4894TIP3 OH271255 0.637 1.430 2.320 0.4376 0.3823 0.5478 4894TIP3 H171256 0.557 1.482 2.328 -0.0449 -0.3555 0.6618 4894TIP3 H271257 0.697 1.468 2.384 1.2984 2.8733 -1.5985 4895TIP3 OH271258 5.577 8.240 0.040 0.3602 -0.3368 0.3072 4895TIP3 H171259 5.545 8.154 0.013 -0.0668 -0.8502 2.3476 4895TIP3 H271260 5.587 8.234 0.134 0.1088 1.9211 0.5330 4896TIP3 OH271261 0.536 8.668 1.542 0.0059 -0.1099 -0.4911 4896TIP3 H171262 0.465 8.692 1.483 0.0025 0.8300 -0.1100 4896TIP3 H271263 0.502 8.591 1.589 0.1285 -1.0783 -1.8973 4897TIP3 OH271264 2.122 9.568 11.079 0.0845 -0.5528 -0.6130 4897TIP3 H171265 2.037 9.549 11.039 -0.2861 -2.2211 0.8643 4897TIP3 H271266 2.101 9.618 11.157 0.4835 -0.6113 -0.4671 4898TIP3 OH271267 0.937 4.820 10.617 0.3098 -0.1361 -0.0712 4898TIP3 H171268 1.025 4.793 10.589 0.0903 -2.4279 1.1632 4898TIP3 H271269 0.954 4.885 10.686 1.0139 -0.1159 -0.2501 4899TIP3 OH271270 7.191 5.041 8.853 -0.3903 0.0772 -0.1758 4899TIP3 H171271 7.261 5.026 8.789 -0.0190 -1.5201 0.5526 4899TIP3 H271272 7.138 4.962 8.850 -0.5838 0.1342 1.2186 4900TIP3 OH271273 4.322 2.276 4.434 -0.2113 -0.5836 -0.4804 4900TIP3 H171274 4.388 2.306 4.497 -0.2393 -0.7061 -0.3936 4900TIP3 H271275 4.360 2.198 4.395 0.2991 0.1199 -1.4251 4901TIP3 OH271276 1.522 1.506 11.344 0.0069 0.4592 0.2792 4901TIP3 H171277 1.499 1.414 11.356 2.7644 -0.3323 -0.0282 4901TIP3 H271278 1.589 1.523 11.410 2.8049 0.9152 -2.4885 4902TIP3 OH271279 7.398 6.273 10.258 -0.0097 0.2373 0.0094 4902TIP3 H171280 7.475 6.296 10.310 -1.0487 -0.1790 1.7952 4902TIP3 H271281 7.327 6.266 10.322 -1.4884 0.3372 -1.5551 4903TIP3 OH271282 6.666 11.522 10.292 0.1132 -0.1250 -0.3147 4903TIP3 H171283 6.608 11.557 10.225 -0.4778 0.8565 0.6637 4903TIP3 H271284 6.624 11.547 10.375 1.1583 -0.7182 0.4155 4904TIP3 OH271285 4.772 5.602 10.471 -0.0942 -0.1323 0.5954 4904TIP3 H171286 4.757 5.664 10.400 0.7094 -0.5458 0.0577 4904TIP3 H271287 4.695 5.612 10.527 0.5162 2.1971 1.1598 4905TIP3 OH271288 0.255 1.772 0.500 0.1084 -0.0808 0.4195 4905TIP3 H171289 0.192 1.830 0.542 1.1318 1.6724 -0.3738 4905TIP3 H271290 0.341 1.809 0.521 0.7528 -0.7286 -0.9313 4906TIP3 OH271291 2.732 5.458 10.609 -0.3806 0.1720 0.2590 4906TIP3 H171292 2.744 5.373 10.651 -5.4450 -0.0963 1.8251 4906TIP3 H271293 2.779 5.520 10.664 2.6115 -1.3683 -0.3800 4907TIP3 OH271294 2.569 3.968 8.738 -0.1369 -0.0085 0.0174 4907TIP3 H171295 2.560 4.029 8.811 0.4732 2.0228 -1.5088 4907TIP3 H271296 2.657 3.984 8.703 -0.1324 -1.4560 -0.7201 4908TIP3 OH271297 1.933 0.288 11.604 -0.5658 0.9026 -0.5411 4908TIP3 H171298 1.987 0.322 11.533 -0.9978 -0.1647 -1.4054 4908TIP3 H271299 1.922 0.195 11.585 0.1459 0.3482 1.4832 4909TIP3 OH271300 10.643 10.233 10.455 0.6239 -0.1473 -0.4276 4909TIP3 H171301 10.617 10.163 10.394 3.0533 0.2787 -2.1033 4909TIP3 H271302 10.677 10.186 10.531 -0.8759 -0.7232 -0.0926 4910TIP3 OH271303 0.978 6.182 12.271 0.2148 0.3094 -0.1749 4910TIP3 H171304 1.067 6.208 12.250 0.8975 -0.4613 1.5724 4910TIP3 H271305 0.951 6.126 12.198 1.8695 -0.9555 0.1229 4911TIP3 OH271306 11.907 9.506 12.616 0.3039 -0.6280 0.3791 4911TIP3 H171307 11.895 9.572 12.548 0.5376 -0.0157 0.9142 4911TIP3 H271308 11.833 9.518 12.675 2.2834 1.9153 2.6686 4912TIP3 OH271309 1.380 2.157 12.902 -0.2182 0.0931 0.1269 4912TIP3 H171310 1.449 2.215 12.933 0.1837 -0.4530 0.2630 4912TIP3 H271311 1.304 2.214 12.892 0.6646 1.0586 -1.5920 4913TIP3 OH271312 4.010 4.944 1.624 -0.6149 -0.3811 0.0437 4913TIP3 H171313 4.055 4.910 1.701 -1.1540 1.9529 1.4946 4913TIP3 H271314 4.069 4.924 1.551 0.9294 -0.8049 1.3611 4914TIP3 OH271315 3.864 4.848 0.476 0.2178 -0.4067 0.0276 4914TIP3 H171316 3.901 4.830 0.563 -0.2298 -0.9223 0.1104 4914TIP3 H271317 3.937 4.889 0.428 0.9172 -1.4130 0.1899 4915TIP3 OH271318 1.273 1.927 8.348 0.0287 0.3728 0.4574 4915TIP3 H171319 1.294 1.911 8.440 -2.7999 -0.9562 0.9792 4915TIP3 H271320 1.223 2.008 8.349 -2.5835 -1.1079 0.6474 4916TIP3 OH271321 1.665 9.485 9.817 -0.0120 -0.6818 -0.0446 4916TIP3 H171322 1.621 9.464 9.734 0.7369 -0.5433 -0.4889 4916TIP3 H271323 1.698 9.574 9.804 -0.5394 -0.3660 0.6960 4917TIP3 OH271324 1.997 5.068 3.111 -0.4513 0.2331 -0.8117 4917TIP3 H171325 1.938 5.099 3.181 1.4628 -0.7687 1.3720 4917TIP3 H271326 2.081 5.108 3.132 -0.0083 0.6642 -3.1730 4918TIP3 OH271327 1.585 7.037 11.521 -0.2800 0.1479 -0.3783 4918TIP3 H171328 1.662 7.068 11.473 -0.9554 -0.2456 -1.7539 4918TIP3 H271329 1.601 6.944 11.533 -0.4758 0.0959 -0.5274 4919TIP3 OH271330 11.708 2.215 12.550 0.0925 -0.2601 -0.3747 4919TIP3 H171331 11.775 2.202 12.483 -0.3781 -0.5873 -0.7912 4919TIP3 H271332 11.628 2.234 12.501 0.0874 1.1627 0.1437 4920TIP3 OH271333 0.312 10.979 8.785 -0.5290 0.1746 -0.3724 4920TIP3 H171334 0.373 10.912 8.816 -0.0160 0.6651 -0.3274 4920TIP3 H271335 0.326 10.983 8.691 -0.5842 0.1969 -0.3799 4921TIP3 OH271336 6.624 8.136 8.184 -0.5860 -0.0974 -0.6510 4921TIP3 H171337 6.572 8.056 8.194 -0.5804 -0.2414 -1.6503 4921TIP3 H271338 6.578 8.201 8.237 -1.8194 -0.2075 -1.5263 4922TIP3 OH271339 10.972 6.953 0.725 0.0903 0.7347 -1.0561 4922TIP3 H171340 10.952 6.957 0.818 -2.5921 1.6515 -1.5697 4922TIP3 H271341 11.058 6.996 0.717 0.5382 0.3291 0.9846 4923TIP3 OH271342 5.660 8.593 1.239 0.0618 1.2059 -0.0608 4923TIP3 H171343 5.620 8.670 1.198 -1.6082 -0.3868 -1.6188 4923TIP3 H271344 5.594 8.563 1.302 -0.0656 0.1229 -0.6801 4924TIP3 OH271345 1.412 4.602 1.041 0.2870 0.6035 0.6279 4924TIP3 H171346 1.328 4.630 1.076 -0.7182 0.2058 -1.3672 4924TIP3 H271347 1.429 4.663 0.969 0.7700 -0.4959 -0.2069 4925TIP3 OH271348 5.347 8.231 10.682 -0.2263 -0.0045 -0.0980 4925TIP3 H171349 5.385 8.177 10.612 -0.2957 0.5620 -0.5752 4925TIP3 H271350 5.285 8.288 10.637 -0.2719 0.3676 0.4333 4926TIP3 OH271351 7.978 7.175 7.991 -0.2037 -0.2385 -0.0284 4926TIP3 H171352 8.072 7.176 8.007 0.0023 0.7191 -1.1323 4926TIP3 H271353 7.943 7.112 8.054 1.2372 -1.0108 0.0397 4927TIP3 OH271354 4.134 11.118 10.358 -0.4372 0.2882 0.0632 4927TIP3 H171355 4.189 11.095 10.433 0.9757 -0.6657 -1.2279 4927TIP3 H271356 4.188 11.175 10.304 -0.6388 -0.7435 -1.2805 4928TIP3 OH271357 0.243 11.823 9.499 0.0539 -0.3443 0.0543 4928TIP3 H171358 0.316 11.853 9.446 -0.1553 0.3648 0.1630 4928TIP3 H271359 0.285 11.779 9.573 0.3851 0.2758 0.2459 4929TIP3 OH271360 5.114 5.563 12.647 -0.4621 0.5873 0.2850 4929TIP3 H171361 5.165 5.571 12.728 -0.0567 -0.8061 0.1930 4929TIP3 H271362 5.098 5.654 12.620 0.3625 1.0647 1.3218 4930TIP3 OH271363 11.457 6.205 3.428 0.1446 0.2282 0.0329 4930TIP3 H171364 11.414 6.211 3.513 -2.4360 -2.3439 -0.9348 4930TIP3 H271365 11.547 6.180 3.448 0.1507 1.5831 2.0135 4931TIP3 OH271366 3.801 2.802 2.510 0.1358 0.1645 -0.0152 4931TIP3 H171367 3.706 2.807 2.521 -0.1848 -1.0446 -1.7788 4931TIP3 H271368 3.824 2.882 2.462 -0.1045 0.1279 -0.1952 4932TIP3 OH271369 2.862 8.620 10.391 0.6920 0.0153 -0.0074 4932TIP3 H171370 2.913 8.596 10.313 -0.4263 -0.9079 -0.4950 4932TIP3 H271371 2.924 8.616 10.463 0.8647 -3.6270 -0.1599 4933TIP3 OH271372 2.488 9.940 2.285 -0.6612 0.3499 -0.3073 4933TIP3 H171373 2.501 9.940 2.380 -1.7586 3.2633 -0.0534 4933TIP3 H271374 2.401 9.903 2.272 0.0462 -1.3735 -0.3501 4934TIP3 OH271375 5.773 5.001 0.424 0.2723 0.0892 -0.4544 4934TIP3 H171376 5.745 5.091 0.412 0.9431 0.4184 0.3465 4934TIP3 H271377 5.784 4.967 0.335 -0.4653 0.6356 -0.7626 4935TIP3 OH271378 10.214 1.316 1.187 1.1012 0.0106 -0.3048 4935TIP3 H171379 10.233 1.356 1.272 2.9090 -0.5017 -0.4427 4935TIP3 H271380 10.192 1.390 1.131 -0.0771 0.3629 0.5685 4936TIP3 OH271381 4.190 1.057 2.487 -0.6831 0.5044 0.2303 4936TIP3 H171382 4.226 1.145 2.494 1.4125 -0.2122 -0.6014 4936TIP3 H271383 4.208 1.030 2.397 -1.0109 -0.8648 0.5419 4937TIP3 OH271384 4.621 7.363 9.890 0.2222 0.1835 0.3293 4937TIP3 H171385 4.565 7.286 9.890 -0.5364 0.7245 -0.0221 4937TIP3 H271386 4.706 7.331 9.920 -0.1505 -0.7344 0.4292 4938TIP3 OH271387 10.436 5.851 0.732 -0.4280 0.2330 -0.7111 4938TIP3 H171388 10.426 5.858 0.827 -1.2700 1.4079 -0.8609 4938TIP3 H271389 10.494 5.776 0.719 -1.1880 -0.6443 0.6807 4939TIP3 OH271390 6.397 0.133 10.560 -0.0993 -0.5129 0.1311 4939TIP3 H171391 6.365 0.132 10.650 2.8160 -0.8168 1.2693 4939TIP3 H271392 6.435 0.046 10.547 1.0934 0.1019 -0.7538 4940TIP3 OH271393 0.544 1.527 9.947 -0.5928 0.4944 0.5421 4940TIP3 H171394 0.543 1.617 9.915 -1.9760 0.8721 1.5479 4940TIP3 H271395 0.453 1.507 9.967 -0.3239 -1.1500 0.3288 4941TIP3 OH271396 10.159 5.503 -0.008 0.3969 0.2151 0.5304 4941TIP3 H171397 10.153 5.569 0.061 -0.4786 -0.1003 0.7667 4941TIP3 H271398 10.118 5.425 0.030 -2.5841 0.7750 -1.2440 4942TIP3 OH271399 4.272 9.686 4.003 -0.0494 -0.0310 0.6520 4942TIP3 H171400 4.319 9.616 4.048 -0.5444 -0.0976 1.0761 4942TIP3 H271401 4.179 9.669 4.023 -0.3459 -0.4863 -0.9932 4943TIP3 OH271402 6.125 8.212 10.220 0.3535 0.1340 0.8648 4943TIP3 H171403 6.163 8.251 10.141 -0.4402 4.5647 2.3497 4943TIP3 H271404 6.045 8.170 10.190 1.0496 0.0040 -0.9259 4944TIP3 OH271405 5.285 1.585 1.217 0.2265 0.3687 0.0520 4944TIP3 H171406 5.358 1.580 1.278 -1.1266 -0.0975 1.7257 4944TIP3 H271407 5.252 1.675 1.227 -1.4009 -0.3497 1.8265 4945TIP3 OH271408 4.471 11.031 9.146 0.3674 0.4569 -0.5537 4945TIP3 H171409 4.453 11.009 9.055 -1.8087 -0.9375 0.1283 4945TIP3 H271410 4.514 10.954 9.182 -1.6335 -0.3120 0.3212 4946TIP3 OH271411 4.930 10.159 0.398 0.7097 -0.3576 -0.3333 4946TIP3 H171412 4.973 10.082 0.361 0.0670 -1.2662 0.7461 4946TIP3 H271413 4.978 10.234 0.361 0.4327 -1.2088 -2.5558 4947TIP3 OH271414 11.033 1.971 3.276 0.0471 0.4594 -0.1078 4947TIP3 H171415 10.964 1.905 3.279 -0.1892 0.6790 -0.6720 4947TIP3 H271416 11.062 1.971 3.185 -0.4201 1.6146 -0.2677 4948TIP3 OH271417 2.389 0.545 1.611 0.2270 0.1547 0.0684 4948TIP3 H171418 2.407 0.500 1.693 -0.9149 -0.1374 0.1753 4948TIP3 H271419 2.313 0.600 1.630 0.7420 1.0721 -0.4437 4949TIP3 OH271420 4.484 10.560 11.485 0.0022 0.4991 0.3766 4949TIP3 H171421 4.552 10.601 11.538 1.4302 -2.1605 0.8122 4949TIP3 H271422 4.496 10.596 11.398 1.5622 0.5869 0.5993 4950TIP3 OH271423 6.349 7.465 2.448 0.7714 -0.0380 -0.3085 4950TIP3 H171424 6.287 7.393 2.460 -0.1212 0.8491 0.5164 4950TIP3 H271425 6.435 7.423 2.452 0.2683 -1.0608 0.1528 4951TIP3 OH271426 3.934 6.562 4.523 0.0095 0.2855 -0.2630 4951TIP3 H171427 3.915 6.481 4.476 0.5846 0.7947 -1.4176 4951TIP3 H271428 3.997 6.536 4.590 -1.7706 -0.6841 1.1178 4952TIP3 OH271429 7.091 8.975 9.258 -0.1317 -0.0669 0.3489 4952TIP3 H171430 7.056 8.942 9.175 0.6457 0.0910 -0.0551 4952TIP3 H271431 7.015 9.007 9.305 -0.4354 1.2049 -0.9376 4953TIP3 OH271432 10.781 3.064 0.776 0.4178 -0.5162 -0.2072 4953TIP3 H171433 10.717 3.100 0.715 0.6002 -0.6489 -0.4779 4953TIP3 H271434 10.768 2.969 0.771 1.6979 -0.6566 -1.4528 4954TIP3 OH271435 9.829 2.852 2.010 0.2770 -0.7060 -0.0657 4954TIP3 H171436 9.793 2.778 1.962 -3.1344 -1.2728 2.9762 4954TIP3 H271437 9.854 2.915 1.941 -1.8790 -2.4187 -2.6315 4955TIP3 OH271438 8.082 5.978 11.512 -0.4823 -0.0463 -0.0546 4955TIP3 H171439 8.031 5.920 11.457 -1.6536 0.4981 0.4255 4955TIP3 H271440 8.103 6.053 11.456 -2.2139 0.8040 0.3724 4956TIP3 OH271441 4.900 2.719 10.468 -0.3615 0.4867 0.7921 4956TIP3 H171442 4.919 2.797 10.416 0.5590 -0.4742 -0.3393 4956TIP3 H271443 4.809 2.731 10.495 -0.9901 0.8783 -1.3176 4957TIP3 OH271444 5.630 3.858 2.288 0.6128 -0.4694 0.6192 4957TIP3 H171445 5.549 3.822 2.324 0.4091 -1.0663 -0.4034 4957TIP3 H271446 5.605 3.944 2.253 0.2972 -0.8511 -0.1225 4958TIP3 OH271447 5.447 6.000 2.128 0.7813 0.0614 0.1191 4958TIP3 H171448 5.418 6.089 2.110 1.3466 0.4305 0.9844 4958TIP3 H271449 5.501 5.976 2.052 -0.0462 0.1382 -0.5038 4959TIP3 OH271450 3.561 0.731 9.001 0.0913 -0.6650 0.1120 4959TIP3 H171451 3.655 0.746 8.990 -0.1043 0.6200 -0.0295 4959TIP3 H271452 3.533 0.797 9.065 -0.4374 -2.0975 1.3957 4960TIP3 OH271453 8.240 2.299 10.448 -0.1209 0.5998 0.2138 4960TIP3 H171454 8.221 2.384 10.408 -1.1217 0.6384 0.7582 4960TIP3 H271455 8.214 2.309 10.539 -0.8718 -0.4951 0.1402 4961TIP3 OH271456 0.494 10.333 1.761 0.1048 0.3605 -0.4809 4961TIP3 H171457 0.428 10.321 1.830 -1.0963 -1.8729 -1.8814 4961TIP3 H271458 0.577 10.333 1.808 -0.7316 0.1856 1.0835 4962TIP3 OH271459 10.624 8.631 2.364 0.2023 0.4047 -0.0864 4962TIP3 H171460 10.548 8.575 2.385 0.8603 -0.0784 1.1184 4962TIP3 H271461 10.620 8.641 2.269 -2.8095 2.4596 0.1118 4963TIP3 OH271462 9.333 2.886 11.329 0.1373 0.0780 0.2969 4963TIP3 H171463 9.413 2.883 11.381 0.9672 0.3832 -0.9165 4963TIP3 H271464 9.287 2.964 11.359 0.7436 0.4030 0.3864 4964TIP3 OH271465 0.882 2.707 2.760 -0.1455 -0.4839 -0.6392 4964TIP3 H171466 0.882 2.732 2.668 0.6954 0.3061 -0.4296 4964TIP3 H271467 0.827 2.772 2.803 0.6846 0.0493 -0.3575 4965TIP3 OH271468 9.243 10.777 10.819 -0.0102 0.1459 -0.2337 4965TIP3 H171469 9.266 10.828 10.742 0.6118 1.0047 0.5066 4965TIP3 H271470 9.320 10.723 10.836 -0.8249 -1.4269 -1.2789 4966TIP3 OH271471 4.375 9.120 1.439 0.4089 0.8121 0.2089 4966TIP3 H171472 4.295 9.088 1.480 0.3271 1.9584 1.0052 4966TIP3 H271473 4.349 9.202 1.397 0.3177 -0.6225 -2.8403 4967TIP3 OH271474 5.111 3.544 9.745 0.0430 0.2035 -0.4059 4967TIP3 H171475 5.060 3.619 9.773 0.8093 1.5427 -2.3814 4967TIP3 H271476 5.197 3.556 9.787 -0.6382 -1.0880 1.4706 4968TIP3 OH271477 6.800 7.815 8.983 0.1052 0.4681 -0.7492 4968TIP3 H171478 6.727 7.837 8.925 1.5125 -0.6352 -3.0708 4968TIP3 H271479 6.878 7.829 8.930 1.4276 -1.4530 0.5680 4969TIP3 OH271480 8.442 4.739 1.872 -0.2115 -0.3947 -0.0609 4969TIP3 H171481 8.504 4.696 1.932 -0.3716 -2.9768 -1.6347 4969TIP3 H271482 8.371 4.677 1.862 -1.9186 1.4923 -0.2525 4970TIP3 OH271483 2.489 6.439 1.030 0.5664 0.2067 0.0837 4970TIP3 H171484 2.427 6.388 0.978 0.9538 -0.6757 0.4685 4970TIP3 H271485 2.461 6.530 1.019 0.8442 0.0840 -1.9607 4971TIP3 OH271486 11.376 11.607 2.859 -0.0948 0.0375 0.3456 4971TIP3 H171487 11.289 11.619 2.822 -0.7726 0.2488 1.9425 4971TIP3 H271488 11.422 11.689 2.841 -0.6225 0.3788 0.5684 4972TIP3 OH271489 0.840 3.452 1.017 0.0154 0.3964 0.0549 4972TIP3 H171490 0.854 3.412 0.931 -1.6971 -0.1473 0.0055 4972TIP3 H271491 0.927 3.451 1.058 0.7857 0.3313 -1.5075 4973TIP3 OH271492 10.231 10.007 10.066 -0.2568 -0.5901 0.1116 4973TIP3 H171493 10.208 10.099 10.082 -1.7764 -1.0086 0.4632 4973TIP3 H271494 10.276 9.979 10.146 1.3713 0.1685 -0.4852 4974TIP3 OH271495 11.813 6.121 2.796 0.0111 -0.1584 0.7186 4974TIP3 H171496 11.868 6.085 2.726 1.0199 -1.4384 2.1176 4974TIP3 H271497 11.724 6.117 2.760 0.5603 -0.1908 -0.7186 4975TIP3 OH271498 5.362 11.254 0.291 0.1002 -0.3206 0.4365 4975TIP3 H171499 5.457 11.266 0.288 0.2460 -1.3436 0.5204 4975TIP3 H271500 5.329 11.308 0.219 0.8603 -0.9560 -0.4174 4976TIP3 OH271501 3.852 2.461 0.821 -0.4863 0.0918 -0.0714 4976TIP3 H171502 3.807 2.492 0.742 1.6007 -0.6843 -1.6450 4976TIP3 H271503 3.859 2.539 0.877 0.6285 1.4205 -1.9565 4977TIP3 OH271504 1.554 7.819 4.122 0.0243 -0.0593 0.0590 4977TIP3 H171505 1.635 7.783 4.159 -0.0296 -0.4278 -0.1845 4977TIP3 H271506 1.494 7.824 4.197 0.0261 -0.4921 0.0900 4978TIP3 OH271507 6.099 9.032 2.769 -0.2907 -0.0680 0.4037 4978TIP3 H171508 6.046 9.111 2.763 -0.6728 -0.3757 -0.4853 4978TIP3 H271509 6.074 8.981 2.692 1.9601 0.1818 -0.5672 4979TIP3 OH271510 2.532 7.039 12.144 0.3273 -0.0408 0.2744 4979TIP3 H171511 2.510 6.997 12.228 2.7509 1.6988 1.8921 4979TIP3 H271512 2.453 7.088 12.121 -1.4055 -2.7134 -0.0180 4980TIP3 OH271513 2.366 5.511 11.400 -0.4894 -0.4054 0.2449 4980TIP3 H171514 2.350 5.463 11.318 1.3522 -1.6507 0.5558 4980TIP3 H271515 2.376 5.602 11.373 3.4242 -1.1359 -1.5243 4981TIP3 OH271516 10.309 0.168 12.714 -0.5870 0.1477 0.2640 4981TIP3 H171517 10.349 0.081 12.708 0.5550 0.5544 1.5171 4981TIP3 H271518 10.215 0.152 12.707 -0.3147 -0.8146 -3.1397 4982TIP3 OH271519 6.290 5.337 10.480 -0.5086 -0.3462 -0.8187 4982TIP3 H171520 6.247 5.303 10.401 -0.0199 -0.5294 -1.0129 4982TIP3 H271521 6.220 5.379 10.529 -0.8826 -0.5145 -1.1962 4983TIP3 OH271522 2.543 1.219 3.106 -0.0267 -0.4505 0.3942 4983TIP3 H171523 2.610 1.199 3.041 -0.5428 -2.0651 0.3138 4983TIP3 H271524 2.589 1.266 3.175 1.0432 -0.9597 0.0349 4984TIP3 OH271525 5.116 10.099 10.725 -0.0977 0.1750 -0.1170 4984TIP3 H171526 5.079 10.035 10.785 0.0788 -0.2100 -0.4174 4984TIP3 H271527 5.169 10.156 10.781 1.2341 -1.0394 -0.0844 4985TIP3 OH271528 0.190 10.117 2.646 -0.5125 0.9548 0.2044 4985TIP3 H171529 0.180 10.208 2.675 -0.1076 0.9301 0.4211 4985TIP3 H271530 0.196 10.066 2.727 1.8213 1.0110 0.1338 4986TIP3 OH271531 2.163 1.889 4.014 -0.1064 -0.1404 -0.3245 4986TIP3 H171532 2.091 1.952 4.007 1.2699 1.5158 -0.2344 4986TIP3 H271533 2.170 1.872 4.108 0.9078 1.3231 -0.1000 4987TIP3 OH271534 8.009 7.504 10.289 0.1348 0.1512 0.2466 4987TIP3 H171535 7.961 7.547 10.360 -0.4281 -0.9114 0.5257 4987TIP3 H271536 8.101 7.525 10.307 0.0730 -0.6193 1.6796 4988TIP3 OH271537 1.011 5.939 11.776 -0.1915 0.0105 -0.0568 4988TIP3 H171538 1.027 6.017 11.830 -0.5883 -1.2719 2.0194 4988TIP3 H271539 0.931 5.960 11.728 -0.3582 0.8427 0.5541 4989TIP3 OH271540 8.794 3.577 10.911 -0.6319 0.5549 0.0289 4989TIP3 H171541 8.774 3.668 10.932 0.1636 0.8080 -0.2875 4989TIP3 H271542 8.875 3.580 10.861 -0.2111 -0.3780 0.5988 4990TIP3 OH271543 11.172 3.942 1.714 0.3598 0.1369 1.0949 4990TIP3 H171544 11.116 4.019 1.705 -0.9559 -0.7450 1.4270 4990TIP3 H271545 11.205 3.947 1.804 -1.4142 -0.7487 1.8385 4991TIP3 OH271546 2.212 10.252 12.863 -0.2437 -0.2925 0.5034 4991TIP3 H171547 2.153 10.285 12.931 -0.9880 2.5407 -1.3084 4991TIP3 H271548 2.252 10.331 12.826 -0.6661 -1.5220 -2.9883 4992TIP3 OH271549 6.654 9.161 11.811 1.1101 0.1219 1.2951 4992TIP3 H171550 6.685 9.189 11.724 0.0782 0.8474 1.1465 4992TIP3 H271551 6.733 9.161 11.865 1.8612 -0.8111 0.2453 4993TIP3 OH271552 8.880 3.536 0.423 -0.2513 -0.7715 -0.2192 4993TIP3 H171553 8.793 3.500 0.405 -1.2967 1.4631 -0.0416 4993TIP3 H271554 8.926 3.531 0.339 -1.9193 1.4080 -1.3697 4994TIP3 OH271555 10.812 0.094 11.416 0.1542 -0.3589 0.1580 4994TIP3 H171556 10.761 0.027 11.370 -0.5856 1.7614 -2.3824 4994TIP3 H271557 10.898 0.055 11.427 -0.5878 -2.1758 -0.1225 4995TIP3 OH271558 5.846 0.766 12.753 0.1382 -0.1162 -0.3675 4995TIP3 H171559 5.865 0.859 12.740 1.3212 -0.1835 0.6852 4995TIP3 H271560 5.751 0.763 12.768 0.4834 1.4058 2.9570 4996TIP3 OH271561 6.809 3.475 2.368 0.1147 -0.4058 -0.3009 4996TIP3 H171562 6.853 3.400 2.328 0.6810 0.7635 -1.9920 4996TIP3 H271563 6.867 3.549 2.350 -0.7667 0.5713 0.7186 4997TIP3 OH271564 3.230 9.245 11.477 -0.2868 -0.2316 0.7859 4997TIP3 H171565 3.303 9.307 11.470 0.2679 -0.9065 0.4182 4997TIP3 H271566 3.271 9.159 11.463 -1.3425 -0.5368 -0.6844 4998TIP3 OH271567 11.005 2.339 4.248 0.0934 -0.0246 0.4493 4998TIP3 H171568 10.923 2.382 4.270 1.5220 1.5827 3.1220 4998TIP3 H271569 11.042 2.393 4.177 -1.3735 -1.1776 -1.2877 4999TIP3 OH271570 8.268 4.865 12.335 0.0730 0.3872 -0.2640 4999TIP3 H171571 8.327 4.855 12.260 0.9327 -0.5735 0.5075 4999TIP3 H271572 8.181 4.845 12.300 0.5630 -0.7977 -0.8498 5000TIP3 OH271573 2.048 2.427 3.391 0.3175 0.8503 0.1451 5000TIP3 H171574 1.959 2.399 3.369 0.9027 -1.3913 0.3147 5000TIP3 H271575 2.045 2.445 3.485 0.4291 -1.3178 0.6400 5001TIP3 OH271576 10.799 6.335 3.590 0.0156 -0.4618 0.2041 5001TIP3 H171577 10.856 6.308 3.518 0.5196 -1.7645 1.0558 5001TIP3 H271578 10.835 6.419 3.619 0.3926 -0.4008 -0.4222 5002TIP3 OH271579 6.807 11.794 10.956 0.1848 -0.4618 -0.0889 5002TIP3 H171580 6.724 11.806 11.002 -1.0855 -2.1861 -1.8113 5002TIP3 H271581 6.857 11.735 11.013 -0.1179 -0.1609 0.5074 5003TIP3 OH271582 3.115 3.611 9.393 -0.3550 -0.3910 0.8523 5003TIP3 H171583 3.134 3.674 9.324 -0.7206 -1.6386 -0.4483 5003TIP3 H271584 3.182 3.543 9.383 -1.7778 -1.7747 0.1366 5004TIP3 OH271585 1.052 9.335 11.028 0.0594 0.0995 -0.3257 5004TIP3 H171586 1.115 9.370 10.966 -0.6949 1.0680 -0.5804 5004TIP3 H271587 0.968 9.341 10.983 -0.0916 -2.5777 -0.5994 5005TIP3 OH271588 5.870 11.071 2.296 0.3245 -0.2068 0.0768 5005TIP3 H171589 5.794 11.067 2.353 0.2767 1.4312 0.1871 5005TIP3 H271590 5.937 11.115 2.349 0.9119 -0.4297 -0.4646 5006TIP3 OH271591 10.301 5.106 11.953 -0.4359 0.2684 0.0519 5006TIP3 H171592 10.234 5.066 12.008 -0.3352 -0.9235 -0.6712 5006TIP3 H271593 10.252 5.153 11.885 -0.5472 0.4736 0.2732 5007TIP3 OH271594 9.973 10.118 8.468 -0.1104 -0.0369 0.3216 5007TIP3 H171595 10.007 10.202 8.435 -0.5448 -0.3590 -0.9999 5007TIP3 H271596 10.044 10.056 8.452 -0.9260 -0.5380 -1.6593 5008TIP3 OH271597 3.296 1.126 4.454 0.3590 -0.0355 0.4721 5008TIP3 H171598 3.314 1.091 4.542 2.0869 -0.3714 0.0255 5008TIP3 H271599 3.310 1.051 4.396 -1.5988 -0.0374 -0.0606 5009TIP3 OH271600 6.674 6.262 0.064 -0.0601 0.4619 0.0226 5009TIP3 H171601 6.606 6.292 0.124 -0.1267 -2.8723 1.8987 5009TIP3 H271602 6.627 6.224 -0.010 -0.1087 1.1051 -0.2802 5010TIP3 OH271603 8.271 9.763 8.533 -0.3951 -0.0003 0.2587 5010TIP3 H171604 8.246 9.854 8.548 0.2714 -0.0786 2.1758 5010TIP3 H271605 8.230 9.739 8.450 -0.1887 2.1870 -0.5304 5011TIP3 OH271606 6.638 6.180 9.742 -0.3429 0.0032 0.1639 5011TIP3 H171607 6.616 6.171 9.835 -1.0547 1.0800 0.1144 5011TIP3 H271608 6.555 6.166 9.697 -0.1557 0.2450 -0.2560 5012TIP3 OH271609 9.644 11.698 9.267 0.3564 -0.5350 -0.1061 5012TIP3 H171610 9.726 11.698 9.317 0.2789 -0.5794 0.0210 5012TIP3 H271611 9.588 11.636 9.313 0.0593 -0.1067 0.1189 5013TIP3 OH271612 11.825 8.543 9.772 -0.4165 -0.0246 0.2535 5013TIP3 H171613 11.895 8.600 9.742 -0.3486 -1.1712 -2.0383 5013TIP3 H271614 11.761 8.545 9.701 -2.1675 0.0832 1.7757 5014TIP3 OH271615 1.559 5.661 9.855 -0.0518 0.0153 0.3443 5014TIP3 H171616 1.624 5.645 9.785 -0.0879 1.2199 0.0038 5014TIP3 H271617 1.608 5.711 9.921 -0.4212 0.2142 0.4663 5015TIP3 OH271618 5.247 5.250 3.911 0.1479 -0.0264 -0.0142 5015TIP3 H171619 5.294 5.258 3.828 0.9605 1.5666 0.5564 5015TIP3 H271620 5.176 5.189 3.892 0.7391 -0.2580 -1.6801 5016TIP3 OH271621 2.483 0.322 -0.008 -0.5255 -0.5329 -0.0058 5016TIP3 H171622 2.429 0.364 0.059 3.2804 -0.0368 3.1332 5016TIP3 H271623 2.540 0.391 -0.041 0.3137 -1.5844 -0.8637 5017TIP3 OH271624 5.148 5.126 2.988 0.0349 0.4921 0.3823 5017TIP3 H171625 5.128 5.218 2.999 -0.3930 0.4768 -0.2613 5017TIP3 H271626 5.079 5.080 3.036 0.5502 0.5086 1.1599 5018TIP3 OH271627 7.619 5.294 12.677 0.3330 -0.1014 0.4866 5018TIP3 H171628 7.537 5.267 12.718 -0.2060 -0.7018 -0.8973 5018TIP3 H271629 7.676 5.218 12.685 0.9137 0.4508 1.7922 5019TIP3 OH271630 11.227 8.849 0.768 0.4127 -0.1362 -0.2300 5019TIP3 H171631 11.227 8.763 0.811 -2.1719 0.5242 1.3911 5019TIP3 H271632 11.141 8.854 0.726 0.4341 1.6764 -0.1467 5020TIP3 OH271633 0.485 6.666 3.329 0.5371 0.2163 -0.0357 5020TIP3 H171634 0.396 6.640 3.353 0.6240 -0.5888 -0.5318 5020TIP3 H271635 0.476 6.707 3.243 0.6251 0.2617 -0.0231 5021TIP3 OH271636 2.541 11.449 2.941 0.0059 0.4374 0.4072 5021TIP3 H171637 2.587 11.439 2.858 0.6592 -1.3993 0.9260 5021TIP3 H271638 2.586 11.388 3.000 -1.9008 -0.0421 1.4562 5022TIP3 OH271639 3.520 6.729 8.978 0.2361 0.3444 0.2531 5022TIP3 H171640 3.492 6.639 8.960 -3.6723 1.0461 1.8889 5022TIP3 H271641 3.529 6.769 8.892 1.8198 -1.4761 -0.4912 5023TIP3 OH271642 4.580 5.336 2.783 -0.9509 -0.4111 -0.2323 5023TIP3 H171643 4.534 5.368 2.705 -1.4459 -0.0157 0.2161 5023TIP3 H271644 4.560 5.243 2.787 -1.2987 -0.3393 -0.3198 5024TIP3 OH271645 9.871 2.147 10.740 -0.2697 0.3858 -0.7080 5024TIP3 H171646 9.864 2.183 10.828 -1.7844 0.4888 -0.8372 5024TIP3 H271647 9.962 2.120 10.732 0.1498 1.3339 0.5081 5025TIP3 OH271648 3.473 10.118 8.752 -0.1669 -0.4632 0.3609 5025TIP3 H171649 3.552 10.170 8.734 -0.0378 -0.8533 -0.2360 5025TIP3 H271650 3.501 10.027 8.742 -0.1083 -0.7383 2.5045 5026TIP3 OH271651 10.042 5.857 8.407 -0.7455 -0.2088 0.0686 5026TIP3 H171652 9.969 5.911 8.374 -0.4141 0.7942 0.9197 5026TIP3 H271653 10.046 5.783 8.346 -2.1228 -0.0034 -0.3112 5027TIP3 OH271654 0.957 0.683 11.150 -0.0666 0.4739 -0.1878 5027TIP3 H171655 0.895 0.611 11.135 -0.8731 1.1867 -0.3604 5027TIP3 H271656 0.910 0.743 11.208 1.0422 0.3012 0.9329 5028TIP3 OH271657 1.531 10.003 9.082 0.1431 -0.5593 -0.2042 5028TIP3 H171658 1.439 9.984 9.099 0.3554 -1.4408 0.0398 5028TIP3 H271659 1.557 9.937 9.017 -0.1651 1.5652 -2.6304 5029TIP3 OH271660 5.934 8.194 2.920 -0.0017 -0.4058 0.9069 5029TIP3 H171661 5.920 8.111 2.875 -0.5067 -1.0296 2.1620 5029TIP3 H271662 5.944 8.258 2.849 1.3751 -1.6554 -0.1029 5030TIP3 OH271663 9.881 7.767 0.657 -0.7226 -0.6872 0.4811 5030TIP3 H171664 9.965 7.760 0.702 -0.3853 1.1766 0.2158 5030TIP3 H271665 9.889 7.709 0.581 -0.2861 -1.7266 1.3029 5031TIP3 OH271666 5.988 8.189 9.882 -0.4619 0.5728 -0.1119 5031TIP3 H171667 5.967 8.225 9.796 0.8318 0.5201 -0.4682 5031TIP3 H271668 6.060 8.243 9.914 -0.0903 -0.1978 0.3847 5032TIP3 OH271669 5.295 0.756 2.519 -1.1445 0.3318 0.3910 5032TIP3 H171670 5.369 0.817 2.524 -0.7821 -0.2037 2.3843 5032TIP3 H271671 5.246 0.785 2.442 0.6772 1.2128 -0.5251 5033TIP3 OH271672 9.018 7.992 2.238 -0.3857 0.1268 0.1852 5033TIP3 H171673 9.081 8.063 2.232 -0.5159 0.3799 1.5922 5033TIP3 H271674 8.973 7.993 2.153 0.4813 0.8849 -0.2814 5034TIP3 OH271675 1.791 5.660 2.486 -0.0528 -0.1795 0.2329 5034TIP3 H171676 1.821 5.655 2.577 0.6160 1.6685 0.1684 5034TIP3 H271677 1.869 5.682 2.436 -1.1459 3.7397 -0.0822 5035TIP3 OH271678 10.504 8.555 1.095 -0.4914 -0.5005 0.3103 5035TIP3 H171679 10.519 8.523 1.006 3.6034 -1.0546 0.9955 5035TIP3 H271680 10.540 8.643 1.095 -2.8887 0.5553 0.8629 5036TIP3 OH271681 11.766 1.492 11.136 -0.1860 -0.6560 -0.5150 5036TIP3 H171682 11.790 1.440 11.212 0.5802 0.8334 0.3201 5036TIP3 H271683 11.847 1.540 11.113 -1.5040 2.3749 0.6064 5037TIP3 OH271684 1.760 9.145 9.618 0.5162 -0.3283 0.6448 5037TIP3 H171685 1.758 9.133 9.523 -0.9815 -0.8981 0.7125 5037TIP3 H271686 1.686 9.204 9.636 0.4890 -0.6030 1.4938 5038TIP3 OH271687 10.234 5.607 10.371 -0.2828 0.1246 0.3478 5038TIP3 H171688 10.237 5.639 10.280 -0.3344 2.2046 1.0317 5038TIP3 H271689 10.145 5.572 10.380 0.1874 -1.5187 -0.8017 5039TIP3 OH271690 7.695 3.921 1.494 -0.1351 0.1702 -0.5372 5039TIP3 H171691 7.782 3.919 1.532 -0.4755 1.7797 0.4113 5039TIP3 H271692 7.709 3.929 1.400 0.7283 -0.5748 -0.4746 5040TIP3 OH271693 10.840 1.949 10.040 0.2024 -0.0763 -0.5673 5040TIP3 H171694 10.864 2.019 10.101 -0.6903 -1.5721 1.6525 5040TIP3 H271695 10.822 1.874 10.097 -1.0661 -1.4709 -2.6955 5041TIP3 OH271696 2.182 11.715 2.190 -0.7878 -0.0138 -0.0397 5041TIP3 H171697 2.187 11.619 2.194 -1.4468 -0.0403 0.6122 5041TIP3 H271698 2.144 11.739 2.275 0.9203 0.9539 0.4863 5042TIP3 OH271699 5.162 11.425 3.453 -0.0540 0.0963 0.3962 5042TIP3 H171700 5.232 11.378 3.408 -0.8084 -1.4881 0.7935 5042TIP3 H271701 5.086 11.417 3.395 -0.0704 1.2878 0.2394 5043TIP3 OH271702 7.063 3.962 12.089 0.5813 -0.6361 0.0798 5043TIP3 H171703 7.000 4.030 12.110 0.1755 -0.9418 -0.1355 5043TIP3 H271704 7.144 3.990 12.132 -0.4368 -1.7386 2.9536 5044TIP3 OH271705 4.534 10.911 10.472 0.2301 -0.7437 -0.5411 5044TIP3 H171706 4.607 10.971 10.484 1.8994 -2.2421 -2.4470 5044TIP3 H271707 4.457 10.960 10.502 1.6621 1.8013 -0.7653 5045TIP3 OH271708 8.883 7.529 10.758 -0.0219 -0.2322 -0.3156 5045TIP3 H171709 8.857 7.551 10.668 -0.8436 -1.1964 -0.3357 5045TIP3 H271710 8.924 7.444 10.751 -1.6120 -1.1086 0.4163 5046TIP3 OH271711 11.803 9.440 9.463 0.5266 0.0060 0.3622 5046TIP3 H171712 11.826 9.457 9.554 -0.6119 0.5245 0.5724 5046TIP3 H271713 11.725 9.494 9.447 1.5717 1.1491 -1.3649 5047TIP3 OH271714 10.210 5.452 0.974 0.3364 -0.5749 0.1184 5047TIP3 H171715 10.194 5.429 0.882 1.5159 -1.7702 0.1845 5047TIP3 H271716 10.305 5.457 0.982 0.2088 1.0876 0.9343 5048TIP3 OH271717 9.563 1.513 11.111 -0.3474 -0.0943 -0.1515 5048TIP3 H171718 9.538 1.428 11.148 -1.4866 1.1384 2.0871 5048TIP3 H271719 9.653 1.526 11.141 -0.5146 -0.0765 0.3477 5049TIP3 OH271720 5.102 9.563 3.981 -0.5049 0.1959 0.5271 5049TIP3 H171721 5.032 9.529 4.036 -0.7614 0.7972 0.5820 5049TIP3 H271722 5.084 9.528 3.894 -2.2045 2.1721 0.0229 5050TIP3 OH271723 10.596 6.236 5.163 -0.3525 0.1622 -0.2081 5050TIP3 H171724 10.558 6.263 5.079 -1.1993 -0.9266 -0.1917 5050TIP3 H271725 10.567 6.303 5.225 0.0783 0.8419 -0.7209 5051TIP3 OH271726 1.954 0.361 0.906 -0.5592 -0.5542 0.1827 5051TIP3 H171727 1.992 0.284 0.863 0.8407 -0.7721 1.7225 5051TIP3 H271728 1.861 0.340 0.914 -0.3175 -1.7998 -0.0258 5052TIP3 OH271729 5.296 1.646 0.137 0.3620 -0.4569 0.2349 5052TIP3 H171730 5.260 1.693 0.061 -0.4539 -0.5346 0.5596 5052TIP3 H271731 5.277 1.703 0.211 1.5010 -0.2056 0.3437 5053TIP3 OH271732 11.270 7.680 0.502 0.1326 -0.3525 -0.1088 5053TIP3 H171733 11.287 7.721 0.586 -0.0531 -0.1771 -0.1567 5053TIP3 H271734 11.295 7.588 0.514 1.0265 -0.1210 -0.1518 5054TIP3 OH271735 4.215 4.715 11.414 0.2102 0.6811 -0.1678 5054TIP3 H171736 4.270 4.663 11.356 -1.3537 0.6344 -1.6993 5054TIP3 H271737 4.275 4.747 11.482 1.5597 -1.6391 -0.1470 5055TIP3 OH271738 9.643 3.618 3.833 -0.6850 -0.1485 -0.5353 5055TIP3 H171739 9.592 3.582 3.906 1.2008 -0.3420 0.7543 5055TIP3 H271740 9.659 3.543 3.776 1.7292 -1.1214 1.2474 5056TIP3 OH271741 1.753 10.928 3.289 -0.0090 -0.7331 -0.1847 5056TIP3 H171742 1.776 10.922 3.381 -0.1215 -1.9914 -0.2257 5056TIP3 H271743 1.831 10.898 3.242 -0.6904 -2.2522 -0.4080 5057TIP3 OH271744 8.447 9.204 10.534 0.7120 -0.5216 -0.0905 5057TIP3 H171745 8.439 9.205 10.439 2.1035 1.7307 -0.2513 5057TIP3 H271746 8.529 9.157 10.551 0.5065 -0.8495 0.0174 5058TIP3 OH271747 3.617 5.230 8.709 0.0056 -0.0054 0.8458 5058TIP3 H171748 3.692 5.195 8.661 -0.0633 0.5777 0.3013 5058TIP3 H271749 3.633 5.324 8.713 -1.3906 0.3289 -0.5313 5059TIP3 OH271750 9.140 3.888 9.104 0.1302 0.3938 -0.0772 5059TIP3 H171751 9.096 3.856 9.024 1.1119 1.3010 -1.0106 5059TIP3 H271752 9.219 3.834 9.110 -0.5378 -0.5038 0.9979 5060TIP3 OH271753 1.673 4.359 1.408 -0.7026 0.1022 0.6350 5060TIP3 H171754 1.625 4.370 1.326 -0.3567 1.7513 0.6240 5060TIP3 H271755 1.761 4.391 1.388 0.4367 -2.6741 0.7064 5061TIP3 OH271756 10.641 7.882 0.099 -0.3850 0.0579 -0.5907 5061TIP3 H171757 10.649 7.868 0.194 0.7600 1.2321 -0.4870 5061TIP3 H271758 10.601 7.802 0.066 0.4163 -0.9225 0.7163 5062TIP3 OH271759 2.814 11.145 1.778 -0.3492 0.0265 -0.3672 5062TIP3 H171760 2.844 11.230 1.743 -1.6994 0.5961 -0.1942 5062TIP3 H271761 2.892 11.090 1.777 0.7025 1.4597 0.0890 5063TIP3 OH271762 8.852 9.554 3.773 0.3878 -0.3089 0.3780 5063TIP3 H171763 8.867 9.646 3.752 -0.1387 -0.3793 -0.3750 5063TIP3 H271764 8.763 9.537 3.742 0.7355 -1.2452 -0.1343 5064TIP3 OH271765 1.271 9.832 8.831 0.0185 -0.3549 -0.0328 5064TIP3 H171766 1.340 9.885 8.791 0.5062 0.5690 1.8872 5064TIP3 H271767 1.298 9.823 8.923 -1.9834 -0.6850 0.5823 5065TIP3 OH271768 1.520 1.021 0.621 -0.0720 0.4750 -0.7905 5065TIP3 H171769 1.471 0.945 0.588 0.0181 0.1590 -0.2086 5065TIP3 H271770 1.452 1.080 0.655 -0.0165 -0.2261 0.5551 5066TIP3 OH271771 11.658 6.456 3.471 0.6540 -0.0325 -0.0808 5066TIP3 H171772 11.568 6.451 3.441 1.0280 -2.2367 -1.0132 5066TIP3 H271773 11.652 6.488 3.561 -1.1833 -1.5177 0.3762 5067TIP3 OH271774 0.233 9.301 7.535 -1.4042 0.3919 0.0178 5067TIP3 H171775 0.156 9.296 7.592 -2.8065 -0.8366 -1.8822 5067TIP3 H271776 0.198 9.329 7.450 0.6413 2.3321 -0.2749 5068TIP3 OH271777 0.103 2.683 2.140 0.5822 0.4206 -0.6749 5068TIP3 H171778 0.046 2.697 2.215 -0.6362 0.6283 -1.5972 5068TIP3 H271779 0.190 2.705 2.171 0.4921 -1.6442 1.3243 5069TIP3 OH271780 10.193 1.960 8.561 -0.1000 0.0147 -0.2053 5069TIP3 H171781 10.205 1.968 8.655 1.8866 -0.9031 -0.3275 5069TIP3 H271782 10.239 2.035 8.524 1.8393 -1.2564 -0.5227 5070TIP3 OH271783 1.777 0.781 11.731 0.1847 0.0691 -0.0781 5070TIP3 H171784 1.683 0.794 11.715 0.1286 -2.5057 -2.8273 5070TIP3 H271785 1.783 0.694 11.771 1.3329 1.3075 2.6646 5071TIP3 OH271786 6.919 2.801 4.264 0.2820 -0.0283 0.3282 5071TIP3 H171787 6.976 2.763 4.331 1.0920 -0.5412 -0.6054 5071TIP3 H271788 6.830 2.784 4.295 0.6347 -1.1406 0.8016 5072TIP3 OH271789 2.701 11.444 4.039 -0.0886 -0.3184 -0.1881 5072TIP3 H171790 2.699 11.538 4.057 0.0282 -0.5087 0.8891 5072TIP3 H271791 2.628 11.430 3.978 0.4780 0.5984 -1.1154 5073TIP3 OH271792 1.376 9.171 12.589 0.4126 -0.9177 0.3225 5073TIP3 H171793 1.414 9.248 12.547 -2.6091 0.4920 -0.0675 5073TIP3 H271794 1.437 9.100 12.569 0.6213 0.2215 -4.0651 5074TIP3 OH271795 11.829 6.186 1.248 -0.1849 0.4845 0.1396 5074TIP3 H171796 11.885 6.261 1.268 2.2368 -1.3287 0.6983 5074TIP3 H271797 11.855 6.158 1.160 0.5642 -0.9583 0.7779 5075TIP3 OH271798 2.487 3.959 12.628 0.0944 -0.0289 0.2295 5075TIP3 H171799 2.542 3.928 12.700 -0.0652 -0.1524 0.3002 5075TIP3 H271800 2.423 4.017 12.670 1.6022 2.0091 -0.1578 5076TIP3 OH271801 2.628 1.456 8.544 -0.2541 0.5033 -0.0254 5076TIP3 H171802 2.595 1.468 8.633 -0.1317 0.8306 -0.0234 5076TIP3 H271803 2.723 1.448 8.555 -0.3525 -0.8291 0.0099 5077TIP3 OH271804 2.071 6.158 10.903 0.2547 0.3206 0.6724 5077TIP3 H171805 2.129 6.189 10.834 1.1260 0.0490 1.2629 5077TIP3 H271806 2.019 6.089 10.861 -1.0192 1.8488 -0.3773 5078TIP3 OH271807 3.127 0.129 1.666 0.6891 -0.6516 0.3053 5078TIP3 H171808 3.131 0.034 1.682 0.5922 -0.7040 0.0229 5078TIP3 H271809 3.062 0.160 1.728 2.6920 -0.3374 2.3624 5079TIP3 OH271810 2.415 9.293 11.195 0.6026 -0.1044 0.1915 5079TIP3 H171811 2.326 9.273 11.223 0.5494 -1.3860 -0.7977 5079TIP3 H271812 2.471 9.247 11.258 0.5356 -0.2728 0.1290 5080TIP3 OH271813 11.505 10.587 11.393 -0.0232 0.4127 0.2018 5080TIP3 H171814 11.449 10.534 11.337 -0.6228 1.4173 -0.1690 5080TIP3 H271815 11.450 10.609 11.468 0.7831 -0.9474 1.2303 5081TIP3 OH271816 4.108 5.691 10.481 -0.1430 -0.3445 -0.2174 5081TIP3 H171817 4.016 5.714 10.470 -0.3016 -1.1329 -0.5923 5081TIP3 H271818 4.118 5.607 10.436 0.8686 -0.0437 -0.5937 5082TIP3 OH271819 4.784 6.848 10.922 -0.3312 0.2409 -0.5396 5082TIP3 H171820 4.864 6.802 10.895 -0.4353 -0.5866 0.4799 5082TIP3 H271821 4.716 6.816 10.864 -0.6205 -1.7514 0.8024 5083TIP3 OH271822 5.675 4.003 1.836 -0.5230 -0.0900 -0.0247 5083TIP3 H171823 5.707 3.934 1.893 0.3499 -0.1480 -0.5609 5083TIP3 H271824 5.580 3.992 1.834 -0.3870 -1.2969 -0.1449 5084TIP3 OH271825 9.637 0.505 10.725 1.1986 -1.0927 0.2948 5084TIP3 H171826 9.644 0.465 10.638 0.6063 -0.7782 0.0932 5084TIP3 H271827 9.656 0.433 10.786 -0.1862 -1.7942 -0.0546 5085TIP3 OH271828 1.070 5.767 3.238 0.1731 -0.2852 1.1663 5085TIP3 H171829 1.077 5.849 3.286 -3.4806 -0.2042 1.8117 5085TIP3 H271830 1.083 5.699 3.303 -2.6324 -0.1491 2.0098 5086TIP3 OH271831 6.528 2.726 10.246 0.4123 -0.4682 0.3322 5086TIP3 H171832 6.503 2.807 10.291 -0.2304 -1.6927 2.3056 5086TIP3 H271833 6.531 2.660 10.316 0.9834 -2.1468 -1.2079 5087TIP3 OH271834 1.326 10.928 12.556 -0.0222 -0.2769 0.0864 5087TIP3 H171835 1.394 10.897 12.497 0.6150 -4.1043 2.4756 5087TIP3 H271836 1.249 10.939 12.500 0.9279 -2.1551 -1.7080 5088TIP3 OH271837 1.935 9.862 4.229 -0.5953 -0.0143 0.5578 5088TIP3 H171838 1.908 9.953 4.229 -0.9981 -0.0865 -1.9156 5088TIP3 H271839 1.854 9.813 4.218 -0.0529 -0.4600 -1.8851 5089TIP3 OH271840 3.594 10.688 3.010 0.4646 -0.5877 -0.2779 5089TIP3 H171841 3.670 10.745 2.999 0.2644 -0.4567 -1.0054 5089TIP3 H271842 3.623 10.603 2.979 0.3155 -0.5386 -0.5534 5090TIP3 OH271843 3.124 3.944 0.857 -0.4466 0.2305 0.0691 5090TIP3 H171844 3.159 3.872 0.804 -3.5842 -0.9813 -0.5519 5090TIP3 H271845 3.199 3.973 0.910 2.2169 -0.0932 -3.2087 5091TIP3 OH271846 10.608 8.709 8.547 0.1321 0.8402 0.7390 5091TIP3 H171847 10.694 8.669 8.532 -1.3216 -1.8061 -1.1832 5091TIP3 H271848 10.601 8.778 8.481 0.0619 -0.2012 -0.3604 5092TIP3 OH271849 9.812 8.752 1.706 -0.1269 -0.1298 -0.3605 5092TIP3 H171850 9.755 8.680 1.733 -0.8585 0.6687 0.2587 5092TIP3 H271851 9.892 8.740 1.756 -0.2387 -0.5201 -0.2744 5093TIP3 OH271852 4.382 6.515 10.515 0.3561 -0.0557 0.0604 5093TIP3 H171853 4.468 6.553 10.530 0.1750 0.1906 0.5029 5093TIP3 H271854 4.377 6.503 10.420 -0.5145 3.3696 -0.4570 5094TIP3 OH271855 9.607 0.821 12.228 -0.4256 0.6826 -0.4620 5094TIP3 H171856 9.582 0.743 12.279 -0.6727 0.6547 -0.6230 5094TIP3 H271857 9.640 0.787 12.146 0.8488 0.6908 0.0343 5095TIP3 OH271858 3.290 11.527 3.380 0.1712 -0.1154 0.1230 5095TIP3 H171859 3.286 11.489 3.292 -0.3232 -1.4639 0.6942 5095TIP3 H271860 3.282 11.621 3.366 0.3122 -0.2913 -1.2881 5096TIP3 OH271861 3.718 6.071 1.101 -0.0643 -0.7719 -0.5005 5096TIP3 H171862 3.644 6.093 1.045 -0.5448 -1.7033 -0.2499 5096TIP3 H271863 3.720 6.141 1.167 1.1044 0.8747 -2.1856 5097TIP3 OH271864 1.637 8.787 8.587 0.3450 -0.2385 0.4419 5097TIP3 H171865 1.643 8.810 8.495 1.5417 -0.5037 0.4367 5097TIP3 H271866 1.621 8.870 8.632 -0.8744 -0.1930 -0.0359 5098TIP3 OH271867 1.954 6.214 12.782 -0.0085 -0.3787 0.4334 5098TIP3 H171868 2.002 6.295 12.798 0.3196 -0.6830 1.0470 5098TIP3 H271869 2.021 6.152 12.752 -0.6076 0.1876 -2.3553 5099TIP3 OH271870 2.590 0.969 9.979 -0.2741 0.2790 -0.5206 5099TIP3 H171871 2.634 0.930 10.055 -3.1793 -0.2231 1.0448 5099TIP3 H271872 2.626 0.922 9.904 2.6413 0.7266 0.4714 5100TIP3 OH271873 6.545 1.641 11.969 -0.3109 0.2754 -0.5990 5100TIP3 H171874 6.614 1.601 11.917 0.4765 -0.4149 0.9115 5100TIP3 H271875 6.471 1.581 11.962 -0.4075 0.4830 -1.3805 5101TIP3 OH271876 10.429 8.703 2.157 -0.2515 0.2502 -0.6357 5101TIP3 H171877 10.480 8.687 2.078 1.3815 -0.2598 0.4821 5101TIP3 H271878 10.440 8.797 2.175 1.0850 -0.0182 0.0866 5102TIP3 OH271879 10.714 4.363 11.794 -0.1007 0.4145 -0.4782 5102TIP3 H171880 10.765 4.400 11.866 1.0983 -1.8410 -0.0566 5102TIP3 H271881 10.627 4.402 11.803 1.0623 3.1837 -0.2505 5103TIP3 OH271882 6.170 5.207 8.659 -0.6552 -0.0075 -0.6328 5103TIP3 H171883 6.193 5.196 8.567 0.9538 0.7206 -0.3516 5103TIP3 H271884 6.176 5.301 8.675 0.4345 -0.2443 0.5323 5104TIP3 OH271885 8.372 4.177 10.644 0.2576 0.2715 0.7003 5104TIP3 H171886 8.307 4.140 10.585 -0.1782 3.6234 -1.1970 5104TIP3 H271887 8.415 4.101 10.684 -1.8964 -2.1137 -1.1893 5105TIP3 OH271888 1.058 6.328 8.454 -0.0371 -0.1429 -0.8832 5105TIP3 H171889 1.057 6.402 8.515 -0.3700 -1.2440 0.5058 5105TIP3 H271890 1.058 6.368 8.367 1.6945 1.5103 -0.1954 5106TIP3 OH271891 10.023 10.877 10.433 -0.5312 0.3900 -0.3457 5106TIP3 H171892 10.009 10.891 10.339 -0.8840 2.3768 -0.0295 5106TIP3 H271893 10.112 10.909 10.450 -1.4866 2.7757 0.4707 5107TIP3 OH271894 10.415 4.882 12.639 0.0979 -0.1226 -0.7876 5107TIP3 H171895 10.453 4.969 12.651 -0.6236 0.4171 -2.1652 5107TIP3 H271896 10.321 4.896 12.643 -0.0184 -1.1230 0.5909 5108TIP3 OH271897 7.045 11.484 3.680 -0.2449 0.1681 -0.0201 5108TIP3 H171898 7.119 11.537 3.709 -0.2113 -0.8398 1.8920 5108TIP3 H271899 6.989 11.545 3.632 0.5800 1.5659 0.7374 5109TIP3 OH271900 0.900 11.888 3.246 0.3390 -0.6444 -0.1704 5109TIP3 H171901 0.808 11.889 3.273 -0.0015 1.7876 -1.1836 5109TIP3 H271902 0.921 11.795 3.238 -1.5723 -1.3011 1.5122 5110TIP3 OH271903 3.506 1.994 12.610 -0.1810 -0.5689 -0.5661 5110TIP3 H171904 3.526 2.032 12.696 -1.2621 -2.5740 0.6448 5110TIP3 H271905 3.415 2.020 12.594 0.1251 0.0823 -1.2928 5111TIP3 OH271906 7.459 2.479 9.123 -0.0363 0.0770 0.5630 5111TIP3 H171907 7.543 2.434 9.131 0.2745 0.6257 0.4489 5111TIP3 H271908 7.394 2.413 9.149 0.4817 -0.1073 1.4327 5112TIP3 OH271909 7.589 3.774 2.354 -0.2530 0.3413 -0.3395 5112TIP3 H171910 7.680 3.804 2.365 0.1443 -0.8151 -0.2666 5112TIP3 H271911 7.536 3.845 2.389 0.5903 1.3669 -1.0704 5113TIP3 OH271912 9.696 6.009 9.703 0.5731 0.0296 -0.0333 5113TIP3 H171913 9.761 5.946 9.673 0.4986 1.5952 -4.1450 5113TIP3 H271914 9.738 6.094 9.690 -0.5324 0.9926 2.1458 5114TIP3 OH271915 2.625 5.284 12.951 0.3066 -0.6452 0.0529 5114TIP3 H171916 2.639 5.307 12.859 -0.5743 -1.4304 -0.2905 5114TIP3 H271917 2.694 5.221 12.971 0.3139 -0.7019 -0.1549 5115TIP3 OH271918 10.318 10.895 9.487 0.2817 0.0684 -0.0713 5115TIP3 H171919 10.265 10.858 9.416 -0.2049 0.5447 0.0299 5115TIP3 H271920 10.320 10.989 9.468 -0.4509 0.3068 0.9120 5116TIP3 OH271921 9.508 9.285 12.512 -0.4818 0.4776 0.0055 5116TIP3 H171922 9.477 9.194 12.504 -0.4255 0.5094 -0.6253 5116TIP3 H271923 9.515 9.299 12.606 -3.5315 0.8721 0.2661 5117TIP3 OH271924 3.839 11.682 8.601 -0.7437 -0.3367 -0.6654 5117TIP3 H171925 3.870 11.592 8.590 -1.1816 -0.2347 -3.2483 5117TIP3 H271926 3.796 11.703 8.518 -1.1261 2.0856 0.0750 5118TIP3 OH271927 4.534 4.579 1.806 -0.1718 0.3299 -0.4473 5118TIP3 H171928 4.590 4.590 1.730 1.2334 -0.6472 0.3922 5118TIP3 H271929 4.556 4.652 1.864 1.3336 -0.8141 0.4944 5119TIP3 OH271930 6.204 1.635 3.269 0.3614 0.4268 -0.0096 5119TIP3 H171931 6.151 1.709 3.299 0.2224 -0.0258 0.8868 5119TIP3 H271932 6.141 1.571 3.236 0.1996 -0.6168 2.1507 5120TIP3 OH271933 8.158 0.217 9.479 0.0010 0.2038 0.4160 5120TIP3 H171934 8.137 0.267 9.399 -1.6916 -0.8061 0.1847 5120TIP3 H271935 8.113 0.265 9.549 1.2381 0.9160 0.7662 5121TIP3 OH271936 6.784 4.726 0.974 0.4406 0.6739 0.0447 5121TIP3 H171937 6.818 4.655 1.029 1.7490 0.9871 -0.3359 5121TIP3 H271938 6.690 4.707 0.966 0.8209 -1.1973 -0.3363 5122TIP3 OH271939 9.418 5.540 11.396 -0.1179 -0.2107 0.3730 5122TIP3 H171940 9.325 5.544 11.420 0.3808 0.7644 2.3087 5122TIP3 H271941 9.453 5.467 11.448 0.2465 -0.5015 -0.2639 5123TIP3 OH271942 0.655 8.297 10.837 0.1608 -0.6186 0.5701 5123TIP3 H171943 0.561 8.292 10.854 0.3471 1.6987 2.9446 5123TIP3 H271944 0.680 8.384 10.868 2.7934 -0.3794 -1.8473 5124TIP3 OH271945 8.736 3.822 11.696 -0.2180 0.1269 0.2762 5124TIP3 H171946 8.733 3.750 11.633 -1.9630 0.0172 0.4310 5124TIP3 H271947 8.762 3.898 11.645 -2.4285 0.2289 -0.8446 5125TIP3 OH271948 5.041 11.447 10.806 -0.4046 0.2734 -0.2777 5125TIP3 H171949 5.088 11.365 10.789 0.7458 1.0208 -0.7879 5125TIP3 H271950 4.982 11.426 10.879 -0.1070 -0.9942 -0.3752 5126TIP3 OH271951 7.188 4.154 2.718 -0.1434 -0.2645 0.0919 5126TIP3 H171952 7.174 4.126 2.628 -0.7871 -1.3013 0.5030 5126TIP3 H271953 7.184 4.074 2.770 2.3813 -0.0017 0.8356 5127TIP3 OH271954 1.544 8.245 0.737 -0.1205 0.2844 -0.1265 5127TIP3 H171955 1.534 8.332 0.700 -0.3810 0.4812 0.4010 5127TIP3 H271956 1.597 8.258 0.815 0.1199 -0.0779 -0.2243 5128TIP3 OH271957 3.493 9.526 4.944 0.5595 -0.2482 0.7095 5128TIP3 H171958 3.491 9.622 4.945 -0.7788 -0.2451 2.0252 5128TIP3 H271959 3.560 9.503 5.009 0.5523 -0.1972 0.7354 5129TIP3 OH271960 8.699 6.516 4.969 0.0889 -0.8820 0.3640 5129TIP3 H171961 8.714 6.428 4.936 -0.8564 -0.9751 0.1540 5129TIP3 H271962 8.624 6.548 4.919 0.2405 -0.0676 0.6433 5130TIP3 OH271963 3.935 5.993 1.437 -0.0597 -0.0898 -0.2053 5130TIP3 H171964 3.940 5.898 1.447 -0.9132 -0.1163 -0.0154 5130TIP3 H271965 3.962 6.027 1.523 2.7126 -0.0668 -0.9683 5131TIP3 OH271966 4.975 11.664 0.763 0.2210 0.0491 -0.8390 5131TIP3 H171967 4.891 11.691 0.800 -0.9401 -3.2489 -0.7812 5131TIP3 H271968 5.038 11.678 0.833 -0.1406 2.8281 -0.9697 5132TIP3 OH271969 7.465 8.852 2.225 0.1646 0.0305 0.3937 5132TIP3 H171970 7.508 8.782 2.175 -0.8767 0.5716 -1.3255 5132TIP3 H271971 7.526 8.871 2.297 1.8641 -0.5992 -0.8200 5133TIP3 OH271972 4.523 6.806 10.767 0.0069 0.3219 0.2175 5133TIP3 H171973 4.431 6.821 10.785 -0.1050 0.9819 -0.8289 5133TIP3 H271974 4.538 6.847 10.681 1.2589 0.2079 0.3633 5134TIP3 OH271975 3.682 4.851 10.869 -0.0549 0.3986 0.2972 5134TIP3 H171976 3.691 4.817 10.780 -0.4936 0.2474 0.3044 5134TIP3 H271977 3.761 4.822 10.914 -0.0854 0.0088 0.1050 5135TIP3 OH271978 2.048 1.090 0.535 0.6426 -0.0254 0.3341 5135TIP3 H171979 1.955 1.105 0.513 0.6956 2.4775 1.4107 5135TIP3 H271980 2.046 1.035 0.613 0.0849 -0.3921 0.0681 5136TIP3 OH271981 1.588 8.331 4.043 -0.4547 0.2774 -0.1032 5136TIP3 H171982 1.567 8.258 4.102 -0.8503 -0.1703 -0.7865 5136TIP3 H271983 1.645 8.292 3.977 -0.5796 0.6095 -0.4103 5137TIP3 OH271984 4.684 1.592 0.804 0.4329 -0.3630 -0.5659 5137TIP3 H171985 4.690 1.547 0.889 0.3504 -0.3576 -0.5562 5137TIP3 H271986 4.772 1.626 0.788 0.4135 -0.2412 -0.4128 5138TIP3 OH271987 2.258 3.925 12.467 0.5833 1.5866 -0.0848 5138TIP3 H171988 2.214 3.881 12.539 0.6636 -0.7798 -1.3855 5138TIP3 H271989 2.339 3.959 12.505 0.4504 0.7161 1.0158 5139TIP3 OH271990 11.219 8.476 1.353 -0.1408 -0.0122 0.3910 5139TIP3 H171991 11.130 8.460 1.386 0.4698 0.8351 2.6410 5139TIP3 H271992 11.232 8.570 1.363 0.6172 0.0718 -1.0856 5140TIP3 OH271993 7.281 1.736 2.070 -0.7725 0.2867 -0.2075 5140TIP3 H171994 7.281 1.694 1.984 1.6593 -0.4036 0.0525 5140TIP3 H271995 7.300 1.828 2.052 1.4096 -0.1485 -0.3759 5141TIP3 OH271996 0.112 7.779 10.566 -0.1888 0.0535 0.8572 5141TIP3 H171997 0.048 7.753 10.499 1.0698 1.2156 -0.8649 5141TIP3 H271998 0.168 7.703 10.576 0.6760 0.4361 -0.7520 5142TIP3 OH271999 7.905 4.958 9.651 -0.5794 0.3724 0.3371 5142TIP3 H172000 7.936 4.922 9.568 -2.0469 -2.1731 0.7638 5142TIP3 H272001 7.950 4.905 9.718 -0.5041 1.4187 1.1509 5143TIP3 OH272002 3.521 9.652 3.572 0.6972 -0.1511 -0.3418 5143TIP3 H172003 3.533 9.593 3.497 1.5997 1.9056 -1.9002 5143TIP3 H272004 3.609 9.671 3.602 0.5279 1.4846 -0.7913 5144TIP3 OH272005 8.383 4.117 0.629 -0.0507 -0.3997 -0.2441 5144TIP3 H172006 8.391 4.117 0.724 -0.5069 -1.9953 -0.1637 5144TIP3 H272007 8.296 4.080 0.613 -0.8662 1.7868 -1.2795 5145TIP3 OH272008 10.340 3.040 0.042 0.1992 -0.0757 0.0424 5145TIP3 H172009 10.387 3.012 -0.036 0.2760 0.1709 0.0003 5145TIP3 H272010 10.388 3.001 0.114 -0.8520 -1.7335 -0.1028 5146TIP3 OH272011 2.632 5.396 2.660 -0.2470 0.3076 -0.0750 5146TIP3 H172012 2.562 5.461 2.650 0.3271 0.9673 0.0900 5146TIP3 H272013 2.710 5.439 2.624 0.2804 -0.0440 0.6163 5147TIP3 OH272014 1.663 1.357 10.131 -0.0178 0.0997 0.3052 5147TIP3 H172015 1.660 1.401 10.217 0.4900 1.6043 -0.4097 5147TIP3 H272016 1.754 1.369 10.102 -0.0622 -0.8314 -0.2324 5148TIP3 OH272017 8.719 4.266 10.947 0.2134 -0.7681 -0.2266 5148TIP3 H172018 8.781 4.194 10.935 -0.3850 -1.4845 0.7844 5148TIP3 H272019 8.671 4.271 10.864 1.4875 -0.3085 -0.9612 5149TIP3 OH272020 3.794 8.071 8.481 -0.3644 0.2061 -0.4303 5149TIP3 H172021 3.779 8.010 8.554 0.3282 1.8986 1.2077 5149TIP3 H272022 3.888 8.089 8.484 -0.5378 1.2375 -0.9695 5150TIP3 OH272023 7.417 9.969 0.898 -0.2889 -0.3111 0.1336 5150TIP3 H172024 7.489 10.001 0.844 0.4746 -1.2875 0.5441 5150TIP3 H272025 7.347 9.949 0.836 0.8263 -2.1179 -0.6305 5151TIP3 OH272026 4.343 2.060 11.450 -0.6507 -0.3784 0.2375 5151TIP3 H172027 4.360 1.967 11.440 -0.4299 -0.4963 1.5425 5151TIP3 H272028 4.287 2.067 11.527 -2.7840 0.3902 -1.2636 5152TIP3 OH272029 7.634 9.825 4.007 0.4300 -0.3090 -0.0600 5152TIP3 H172030 7.562 9.763 4.017 -0.2067 -0.0633 -2.4771 5152TIP3 H272031 7.595 9.910 4.028 -0.4252 -0.0124 -2.4968 5153TIP3 OH272032 4.079 10.490 8.592 0.1462 -0.0556 0.3242 5153TIP3 H172033 3.990 10.480 8.556 -0.4465 -2.4900 2.2342 5153TIP3 H272034 4.123 10.408 8.568 1.1475 0.1908 1.2808 5154TIP3 OH272035 11.331 6.818 8.965 0.2780 0.5664 0.2947 5154TIP3 H172036 11.326 6.803 8.871 0.4862 -1.6842 0.5771 5154TIP3 H272037 11.389 6.894 8.974 0.4875 0.6451 -1.3640 5155TIP3 OH272038 10.642 11.227 9.637 0.2411 -0.3753 -0.8082 5155TIP3 H172039 10.585 11.202 9.710 -2.3858 3.9563 -0.9926 5155TIP3 H272040 10.730 11.221 9.672 -0.7341 -1.2435 1.7349 5156TIP3 OH272041 5.831 6.619 9.452 -0.1616 -0.3461 -0.2935 5156TIP3 H172042 5.926 6.615 9.463 -0.1189 1.2264 0.1821 5156TIP3 H272043 5.815 6.587 9.364 0.8043 -0.6662 -0.3603 5157TIP3 OH272044 9.872 11.540 0.946 -0.1672 0.2249 0.7673 5157TIP3 H172045 9.860 11.562 0.853 -1.2283 -0.8976 0.6197 5157TIP3 H272046 9.907 11.451 0.945 -0.6762 0.0122 1.4565 5158TIP3 OH272047 0.512 7.575 1.066 0.2347 -0.8697 0.0291 5158TIP3 H172048 0.523 7.532 0.981 -1.7109 -1.6503 0.1144 5158TIP3 H272049 0.499 7.667 1.044 1.5440 -0.7566 -0.3614 5159TIP3 OH272050 11.201 6.670 8.214 -0.2592 0.3548 -0.2012 5159TIP3 H172051 11.212 6.689 8.307 -2.0037 0.3975 0.0240 5159TIP3 H272052 11.227 6.750 8.170 -1.4438 1.1034 0.3956 5160TIP3 OH272053 2.301 7.634 9.203 0.2382 0.6147 0.3554 5160TIP3 H172054 2.376 7.663 9.254 -1.1489 -0.0475 2.9445 5160TIP3 H272055 2.257 7.570 9.259 -1.3725 -0.2488 -1.7503 5161TIP3 OH272056 5.733 0.023 12.133 -0.0780 0.0488 0.0992 5161TIP3 H172057 5.663 0.063 12.081 2.8593 1.3798 -3.2382 5161TIP3 H272058 5.752 0.088 12.201 0.3957 1.4943 -1.3569 5162TIP3 OH272059 3.096 11.128 10.303 0.0479 -0.0254 -0.2367 5162TIP3 H172060 3.159 11.148 10.234 0.1459 -1.7339 -0.6900 5162TIP3 H272061 3.148 11.127 10.383 0.0418 1.3904 -0.1971 5163TIP3 OH272062 10.218 7.511 10.169 0.3061 -0.1357 -0.7495 5163TIP3 H172063 10.285 7.574 10.194 1.4563 -0.8350 -1.9272 5163TIP3 H272064 10.147 7.526 10.231 1.3265 0.9872 0.2115 5164TIP3 OH272065 0.243 7.080 11.790 0.4735 0.0535 0.1798 5164TIP3 H172066 0.198 7.105 11.710 -1.2883 -0.0116 1.0991 5164TIP3 H272067 0.298 7.006 11.765 0.2287 0.2688 -1.0384 5165TIP3 OH272068 9.120 3.503 5.061 0.0774 -0.2075 0.0124 5165TIP3 H172069 9.158 3.575 5.111 -0.0610 -0.0119 -0.1624 5165TIP3 H272070 9.026 3.512 5.074 -0.0473 0.6112 -1.3096 5166TIP3 OH272071 9.813 3.520 7.964 0.0203 0.2664 0.6493 5166TIP3 H172072 9.724 3.485 7.958 -0.2012 0.8273 0.5066 5166TIP3 H272073 9.818 3.583 7.892 0.7944 -0.3172 0.1856 5167TIP3 OH272074 5.742 10.784 11.406 0.0713 -0.2388 0.7144 5167TIP3 H172075 5.816 10.731 11.438 0.7409 0.3328 0.1434 5167TIP3 H272076 5.739 10.859 11.466 1.1721 0.7086 -0.3742 5168TIP3 OH272077 0.922 2.924 12.524 0.4394 0.0387 -0.1918 5168TIP3 H172078 0.950 2.977 12.449 0.3673 3.1237 1.7985 5168TIP3 H272079 1.003 2.890 12.561 0.6492 0.2600 -0.4430 5169TIP3 OH272080 3.671 8.197 12.027 0.6189 0.3762 0.0875 5169TIP3 H172081 3.713 8.265 11.975 1.7545 -0.9761 -0.8458 5169TIP3 H272082 3.624 8.143 11.964 0.0367 0.0712 0.7616 5170TIP3 OH272083 7.829 8.114 0.353 0.8290 -0.1466 -0.3994 5170TIP3 H172084 7.763 8.057 0.313 0.5166 0.6602 -1.0618 5170TIP3 H272085 7.821 8.197 0.306 1.1750 0.5021 0.6363 5171TIP3 OH272086 1.316 11.469 12.215 0.1493 -0.1363 0.7313 5171TIP3 H172087 1.349 11.486 12.126 -1.8660 -0.5296 -0.1379 5171TIP3 H272088 1.379 11.408 12.253 -0.2612 -1.9986 -1.3752 5172TIP3 OH272089 10.703 10.061 10.720 0.0080 -0.4000 -0.2954 5172TIP3 H172090 10.694 10.059 10.815 -1.3127 -0.3411 -0.4095 5172TIP3 H272091 10.699 9.970 10.692 0.7851 -0.4472 -0.2709 5173TIP3 OH272092 0.094 6.212 3.062 0.3439 0.0472 -0.3225 5173TIP3 H172093 0.127 6.190 3.149 -0.5132 0.7195 0.1926 5173TIP3 H272094 0.138 6.151 3.003 1.3014 -0.0946 0.5234 5174TIP3 OH272095 1.098 6.761 10.079 -0.0485 0.3693 -0.1706 5174TIP3 H172096 1.152 6.832 10.114 0.9410 -0.9656 1.1233 5174TIP3 H272097 1.153 6.683 10.086 -0.4499 -0.3137 -3.1218 5175TIP3 OH272098 0.498 3.651 11.844 0.3303 -0.0195 0.3597 5175TIP3 H172099 0.434 3.583 11.825 1.6393 -0.9639 -0.8776 5175TIP3 H272100 0.497 3.707 11.767 0.9635 -0.0357 0.3364 5176TIP3 OH272101 11.855 7.583 9.976 -0.1126 -0.0655 -0.0786 5176TIP3 H172102 11.774 7.632 9.961 -0.4394 -0.5270 0.1340 5176TIP3 H272103 11.916 7.616 9.910 0.1026 1.5439 0.8666 5177TIP3 OH272104 9.661 4.736 11.160 0.1612 -0.0140 -0.3477 5177TIP3 H172105 9.757 4.735 11.159 0.4455 3.0417 3.4151 5177TIP3 H272106 9.637 4.647 11.188 1.7360 -1.0823 -2.1154 5178TIP3 OH272107 3.883 2.433 4.569 0.4350 -0.6779 0.3249 5178TIP3 H172108 3.822 2.488 4.618 -1.6696 -0.3291 -2.4555 5178TIP3 H272109 3.935 2.496 4.519 0.7137 -1.1075 0.0732 5179TIP3 OH272110 11.380 3.758 11.260 0.3430 -0.3253 -0.1059 5179TIP3 H172111 11.379 3.831 11.197 1.2805 -1.7063 -1.8152 5179TIP3 H272112 11.312 3.699 11.228 1.5004 -1.5163 -0.4416 5180TIP3 OH272113 10.282 10.656 1.846 -0.0634 0.1830 -0.2227 5180TIP3 H172114 10.327 10.644 1.763 -0.9444 1.3143 -0.8859 5180TIP3 H272115 10.232 10.575 1.858 -2.0160 1.0287 -2.1324 5181TIP3 OH272116 2.239 1.416 10.588 0.1840 0.3547 0.0619 5181TIP3 H172117 2.248 1.409 10.683 1.0461 1.0011 0.0351 5181TIP3 H272118 2.320 1.456 10.559 0.7604 -1.5697 -1.1694 5182TIP3 OH272119 5.292 2.998 2.777 0.3050 0.0052 -0.3456 5182TIP3 H172120 5.336 2.932 2.724 -0.0538 -0.5811 0.0731 5182TIP3 H272121 5.363 3.054 2.809 1.0278 -1.8974 1.6790 5183TIP3 OH272122 5.345 1.322 2.251 0.0980 0.2209 -0.2156 5183TIP3 H172123 5.314 1.283 2.169 -2.2090 0.1838 0.6248 5183TIP3 H272124 5.417 1.265 2.278 -1.5086 -1.9910 -0.3572 5184TIP3 OH272125 8.925 3.719 1.817 0.7020 0.4600 -0.3529 5184TIP3 H172126 8.941 3.810 1.841 -1.3345 0.6217 0.5438 5184TIP3 H272127 8.974 3.669 1.882 -0.2672 0.9362 0.7813 5185TIP3 OH272128 5.060 3.900 4.150 -0.3743 -0.2100 -0.1493 5185TIP3 H172129 5.082 3.967 4.085 -0.2905 -1.4935 -1.5007 5185TIP3 H272130 5.073 3.943 4.235 0.8814 1.0904 -0.9606 5186TIP3 OH272131 1.921 6.488 1.586 0.8539 -0.1438 -0.2191 5186TIP3 H172132 1.873 6.486 1.669 -1.1205 -1.3841 -1.3265 5186TIP3 H272133 1.966 6.403 1.583 -0.2450 -0.7281 -1.0173 5187TIP3 OH272134 7.280 10.249 10.132 -0.0916 0.1179 0.0248 5187TIP3 H172135 7.208 10.186 10.123 -0.1615 0.4167 -2.0325 5187TIP3 H272136 7.255 10.321 10.074 2.0962 -0.0254 -1.2089 5188TIP3 OH272137 5.996 3.506 1.613 0.2861 -0.1469 -0.2599 5188TIP3 H172138 5.908 3.534 1.637 0.4130 -0.0997 0.1616 5188TIP3 H272139 6.005 3.420 1.655 0.1913 -0.4587 -0.8730 5189TIP3 OH272140 3.440 5.364 3.139 0.2119 -0.2626 -0.4214 5189TIP3 H172141 3.434 5.336 3.048 0.9450 0.3377 -0.6654 5189TIP3 H272142 3.531 5.390 3.151 0.1825 -0.5506 0.5543 5190TIP3 OH272143 8.377 2.782 10.586 -0.2510 0.5671 0.0980 5190TIP3 H172144 8.432 2.848 10.546 -1.2093 0.5147 -1.3979 5190TIP3 H272145 8.432 2.703 10.589 -0.1705 0.5354 -1.2883 5191TIP3 OH272146 2.283 6.133 1.838 0.6983 -0.4297 0.0535 5191TIP3 H172147 2.207 6.149 1.894 1.2402 -0.6294 0.8756 5191TIP3 H272148 2.358 6.134 1.899 1.2252 -1.4456 -0.5577 5192TIP3 OH272149 9.517 0.372 11.861 -0.4497 -0.1255 -0.1116 5192TIP3 H172150 9.590 0.401 11.916 0.9452 -1.3878 -1.2173 5192TIP3 H272151 9.542 0.399 11.773 -0.6174 -1.7933 -0.7054 5193TIP3 OH272152 6.040 1.833 3.087 0.4989 0.0635 -0.0143 5193TIP3 H172153 6.100 1.806 3.017 -1.2824 -1.9738 -0.8748 5193TIP3 H272154 6.034 1.928 3.078 0.8467 -0.0770 -2.2302 5194TIP3 OH272155 7.364 11.154 2.367 0.3062 -0.1601 0.3814 5194TIP3 H172156 7.406 11.071 2.392 0.5313 -0.2917 -0.3941 5194TIP3 H272157 7.399 11.173 2.280 -0.2641 0.4045 0.2661 5195TIP3 OH272158 4.990 3.088 12.268 0.3144 -0.4766 -0.0118 5195TIP3 H172159 4.927 3.042 12.213 -0.6293 0.8517 -0.0872 5195TIP3 H272160 5.056 3.121 12.208 1.1363 -1.9127 0.0721 5196TIP3 OH272161 7.728 10.581 12.323 0.0625 -0.3046 0.6819 5196TIP3 H172162 7.675 10.531 12.261 1.5849 0.2187 -1.1027 5196TIP3 H272163 7.787 10.633 12.269 1.7106 -0.0989 2.5649 5197TIP3 OH272164 11.291 11.118 4.526 0.1422 -0.3814 -0.3854 5197TIP3 H172165 11.242 11.066 4.462 1.0446 -1.2711 -0.3818 5197TIP3 H272166 11.254 11.093 4.611 -2.0539 1.8639 -0.5687 5198TIP3 OH272167 7.348 4.711 3.764 -0.4285 -0.1503 0.1270 5198TIP3 H172168 7.353 4.703 3.859 -2.1351 -2.5501 0.1040 5198TIP3 H272169 7.332 4.622 3.733 -3.7859 0.9955 -2.0719 5199TIP3 OH272170 11.525 5.414 11.949 0.3330 0.0236 -0.4869 5199TIP3 H172171 11.430 5.429 11.952 0.0462 -1.6620 0.3192 5199TIP3 H272172 11.563 5.490 11.992 -0.9335 -1.1246 2.9539 5200TIP3 OH272173 5.274 8.121 11.917 0.0886 0.8108 0.3877 5200TIP3 H172174 5.289 8.161 12.003 0.6112 0.5837 0.4071 5200TIP3 H272175 5.345 8.154 11.862 -0.6723 1.5473 -0.1720 5201TIP3 OH272176 5.765 7.833 11.458 0.1905 0.0725 -0.1435 5201TIP3 H172177 5.704 7.791 11.397 0.3524 -0.5055 0.0848 5201TIP3 H272178 5.775 7.770 11.529 1.7609 -0.2309 -0.6063 5202TIP3 OH272179 7.005 11.389 0.479 0.2444 -0.1351 0.0559 5202TIP3 H172180 7.055 11.460 0.440 0.7960 -0.6906 -0.2663 5202TIP3 H272181 6.954 11.431 0.549 -0.1432 0.7252 -0.7238 5203TIP3 OH272182 7.540 11.815 11.610 0.1120 -0.3549 0.6057 5203TIP3 H172183 7.485 11.847 11.682 -0.6182 -0.4984 0.1278 5203TIP3 H272184 7.541 11.720 11.622 1.1270 -0.2863 1.2116 5204TIP3 OH272185 1.819 8.162 2.665 -0.7456 0.3643 0.0136 5204TIP3 H172186 1.867 8.245 2.661 0.3315 -0.1004 1.7492 5204TIP3 H272187 1.759 8.172 2.739 -0.7384 -0.3174 0.1252 5205TIP3 OH272188 8.424 8.816 0.327 -0.3050 0.0710 -0.3225 5205TIP3 H172189 8.371 8.896 0.323 -0.0697 0.2356 -0.2068 5205TIP3 H272190 8.514 8.848 0.327 -0.2023 -0.2230 -0.8221 5206TIP3 OH272191 4.631 8.744 11.715 -0.8881 0.2361 -0.0550 5206TIP3 H172192 4.558 8.800 11.741 -0.3802 0.4752 0.9157 5206TIP3 H272193 4.680 8.795 11.651 -2.1834 -0.3751 -1.6079 5207TIP3 OH272194 8.235 2.562 4.644 0.2816 0.0011 -0.6426 5207TIP3 H172195 8.312 2.568 4.587 1.0463 0.5248 0.3990 5207TIP3 H272196 8.253 2.625 4.714 -0.9151 -0.1744 -0.1545 5208TIP3 OH272197 1.372 3.283 3.690 0.6406 0.0868 -0.6154 5208TIP3 H172198 1.302 3.285 3.755 1.6892 0.4196 0.5405 5208TIP3 H272199 1.397 3.190 3.684 -0.2332 -0.1090 -1.4264 5209TIP3 OH272200 8.971 7.488 12.163 0.1795 -0.0996 0.3372 5209TIP3 H172201 8.939 7.437 12.237 0.8272 0.5990 1.1297 5209TIP3 H272202 9.017 7.562 12.203 0.9401 0.0546 -0.7579 5210TIP3 OH272203 6.490 4.393 1.741 -0.1099 0.4871 0.2373 5210TIP3 H172204 6.418 4.330 1.747 -2.0449 2.5491 0.1289 5210TIP3 H272205 6.521 4.402 1.831 -1.4146 1.0732 0.6583 5211TIP3 OH272206 3.444 5.274 11.083 -0.1302 -0.1220 0.2583 5211TIP3 H172207 3.476 5.186 11.103 -0.6569 -0.1846 0.8723 5211TIP3 H272208 3.374 5.289 11.147 -0.2659 0.6150 -0.0514 5212TIP3 OH272209 3.748 0.541 4.254 0.3200 0.4193 0.2049 5212TIP3 H172210 3.799 0.480 4.308 1.9467 -0.4994 -2.1671 5212TIP3 H272211 3.758 0.625 4.297 -0.2119 -0.5996 2.4356 5213TIP3 OH272212 5.484 10.367 9.313 0.3792 0.4744 0.2865 5213TIP3 H172213 5.470 10.429 9.241 -2.5220 0.5611 0.8024 5213TIP3 H272214 5.501 10.423 9.389 -2.1496 0.7739 0.7321 5214TIP3 OH272215 5.843 11.318 2.520 0.2973 0.4709 0.6275 5214TIP3 H172216 5.937 11.297 2.514 0.6005 1.3869 1.9178 5214TIP3 H272217 5.820 11.300 2.611 -0.4512 1.5808 0.6774 5215TIP3 OH272218 9.028 10.212 10.445 -0.4273 0.2810 -0.2120 5215TIP3 H172219 9.005 10.123 10.472 1.4631 0.0636 0.8573 5215TIP3 H272220 9.022 10.264 10.525 -2.2698 1.3364 -0.9724 5216TIP3 OH272221 11.809 0.120 4.554 -0.7981 -0.0954 0.2520 5216TIP3 H172222 11.895 0.078 4.546 -0.8832 -0.0840 -0.8424 5216TIP3 H272223 11.813 0.196 4.496 -1.4682 0.0446 0.3781 5217TIP3 OH272224 1.832 4.062 1.713 0.3240 -0.6433 -0.5953 5217TIP3 H172225 1.835 3.979 1.665 1.3353 -0.1561 -1.4260 5217TIP3 H272226 1.917 4.068 1.755 0.1833 -0.1122 -0.3818 5218TIP3 OH272227 9.687 6.178 11.549 -0.4392 0.5884 0.0349 5218TIP3 H172228 9.694 6.221 11.464 0.1156 1.1584 0.3638 5218TIP3 H272229 9.719 6.242 11.612 0.2861 -0.2515 0.5471 5219TIP3 OH272230 11.060 9.191 3.191 0.3276 0.0737 -0.1035 5219TIP3 H172231 11.091 9.206 3.102 0.5208 -0.3939 -0.1158 5219TIP3 H272232 10.997 9.261 3.206 -1.3068 -1.0345 -1.3825 5220TIP3 OH272233 9.882 8.367 0.752 -0.0118 -0.4916 0.3231 5220TIP3 H172234 9.857 8.457 0.734 -1.2194 -0.7346 0.6887 5220TIP3 H272235 9.975 8.372 0.772 0.4402 0.3484 -1.7941 5221TIP3 OH272236 8.127 4.031 0.634 0.1894 0.3293 0.1078 5221TIP3 H172237 8.087 4.097 0.691 0.2159 0.3066 0.1534 5221TIP3 H272238 8.083 4.042 0.550 0.5926 0.7872 -0.0506 5222TIP3 OH272239 7.335 2.370 11.191 -0.3192 -0.0179 0.0453 5222TIP3 H172240 7.314 2.461 11.170 -2.4369 -0.2843 0.8024 5222TIP3 H272241 7.307 2.359 11.282 -0.1381 -1.4494 -0.0504 5223TIP3 OH272242 7.102 6.994 12.724 0.0791 -0.0858 -0.0829 5223TIP3 H172243 7.118 7.056 12.653 0.4826 0.5500 0.5457 5223TIP3 H272244 7.185 6.946 12.734 -0.2828 -0.8557 -0.6761 5224TIP3 OH272245 5.822 0.243 10.003 -0.4114 -0.5149 -1.0336 5224TIP3 H172246 5.766 0.211 9.932 0.2537 0.6659 -2.1580 5224TIP3 H272247 5.909 0.249 9.963 -0.1929 1.0275 -0.4097 5225TIP3 OH272248 10.576 5.127 11.892 0.2174 -0.5832 -0.0526 5225TIP3 H172249 10.481 5.118 11.900 0.0643 1.2112 0.5134 5225TIP3 H272250 10.590 5.156 11.802 0.2117 -0.7233 -0.0984 5226TIP3 OH272251 3.410 1.155 0.309 0.0889 -0.4131 -0.0651 5226TIP3 H172252 3.446 1.101 0.379 -2.1908 -1.0665 0.6860 5226TIP3 H272253 3.455 1.240 0.318 -0.8263 -0.1536 2.8277 5227TIP3 OH272254 6.313 6.702 9.976 -0.2847 0.0409 -0.1889 5227TIP3 H172255 6.338 6.738 10.061 -1.1068 0.2019 -0.0145 5227TIP3 H272256 6.396 6.695 9.928 0.0963 0.5799 0.3788 5228TIP3 OH272257 0.605 6.596 9.500 -0.4284 -0.1801 -0.1560 5228TIP3 H172258 0.534 6.592 9.564 0.8327 3.8554 1.8137 5228TIP3 H272259 0.684 6.574 9.549 0.3217 0.8550 -0.8580 5229TIP3 OH272260 0.231 0.823 1.414 0.1264 0.1339 0.3214 5229TIP3 H172261 0.139 0.798 1.400 0.0870 -1.1894 2.4067 5229TIP3 H272262 0.260 0.765 1.484 1.8763 2.1148 1.3415 5230TIP3 OH272263 3.041 2.191 3.226 -0.3067 0.6684 -0.5217 5230TIP3 H172264 3.110 2.160 3.167 0.3077 -0.7520 0.8549 5230TIP3 H272265 2.970 2.129 3.215 -0.4351 0.7633 -0.2381 5231TIP3 OH272266 10.512 11.237 8.342 -0.2403 -0.1708 -0.3734 5231TIP3 H172267 10.465 11.320 8.336 -0.0413 -0.0165 0.1609 5231TIP3 H272268 10.506 11.200 8.254 1.2412 1.2592 -1.1364 5232TIP3 OH272269 2.613 3.841 2.995 -0.1832 0.3013 -0.1632 5232TIP3 H172270 2.553 3.786 3.046 0.0050 1.7956 1.7696 5232TIP3 H272271 2.581 3.834 2.905 -1.0455 -1.7650 0.2454 5233TIP3 OH272272 5.415 5.544 1.263 -0.0493 -0.4002 -0.2803 5233TIP3 H172273 5.443 5.540 1.172 1.0454 -0.8306 0.0688 5233TIP3 H272274 5.433 5.635 1.289 -1.1380 -0.0388 -0.7158 5234TIP3 OH272275 8.654 5.323 3.714 -0.0269 0.3219 0.1824 5234TIP3 H172276 8.626 5.253 3.773 -0.9458 1.4650 1.1618 5234TIP3 H272277 8.711 5.280 3.650 -0.2166 -1.2230 1.0141 5235TIP3 OH272278 3.007 8.851 8.755 0.1043 0.9119 0.3135 5235TIP3 H172279 3.049 8.927 8.713 -0.3491 0.8500 -0.2774 5235TIP3 H272280 2.968 8.803 8.682 -2.0281 1.6067 0.9232 5236TIP3 OH272281 1.087 5.289 7.969 -0.3554 -0.4819 0.3365 5236TIP3 H172282 1.119 5.378 7.978 -0.6334 -0.3180 -0.2157 5236TIP3 H272283 1.121 5.259 7.885 -2.1876 -0.0453 -0.6234 5237TIP3 OH272284 6.931 7.157 9.935 0.2196 0.3310 -0.0295 5237TIP3 H172285 6.931 7.145 9.840 -0.8433 1.4399 -0.1925 5237TIP3 H272286 6.851 7.206 9.953 0.5683 0.4113 1.4079 5238TIP3 OH272287 8.339 6.028 1.799 -0.3572 -0.0934 -0.6980 5238TIP3 H172288 8.303 6.067 1.719 0.1274 -0.0722 -0.9079 5238TIP3 H272289 8.426 6.068 1.808 -0.9398 0.9714 0.6047 5239TIP3 OH272290 1.505 4.164 0.773 -0.0568 -0.1741 0.1501 5239TIP3 H172291 1.503 4.107 0.696 -0.8782 -1.3769 1.0351 5239TIP3 H272292 1.413 4.175 0.797 0.0197 2.0230 -0.3111 5240TIP3 OH272293 10.576 6.258 4.238 -0.0833 -0.0182 -0.1878 5240TIP3 H172294 10.496 6.217 4.206 1.3544 -1.7915 -1.7529 5240TIP3 H272295 10.594 6.328 4.175 -1.1214 1.3857 0.9993 5241TIP3 OH272296 9.352 3.235 0.755 0.2090 -0.8798 0.4679 5241TIP3 H172297 9.321 3.146 0.768 -1.5192 -0.4458 -0.3727 5241TIP3 H272298 9.276 3.282 0.719 1.5719 0.4995 -0.7580 5242TIP3 OH272299 6.258 6.832 2.175 -0.2213 -0.1730 1.0959 5242TIP3 H172300 6.282 6.741 2.157 -0.0411 -0.1592 1.2535 5242TIP3 H272301 6.186 6.851 2.115 0.4761 -0.0681 0.2632 5243TIP3 OH272302 8.394 5.133 12.788 -0.0699 0.2512 0.0168 5243TIP3 H172303 8.373 5.226 12.779 -0.0514 0.0857 -3.1205 5243TIP3 H272304 8.309 5.088 12.786 -0.0320 0.1678 0.3231 5244TIP3 OH272305 3.294 5.064 8.749 -0.3263 -0.4852 -0.4669 5244TIP3 H172306 3.356 5.050 8.677 -0.6029 0.1249 -0.8325 5244TIP3 H272307 3.348 5.098 8.821 -0.5157 2.2979 -1.5198 5245TIP3 OH272308 5.668 1.948 10.034 0.5620 0.7531 -0.9249 5245TIP3 H172309 5.734 1.882 10.012 -0.5427 -0.1696 -1.6082 5245TIP3 H272310 5.606 1.945 9.961 -0.4636 1.2949 -0.1104 5246TIP3 OH272311 2.960 3.878 1.409 -0.4304 -0.5985 -0.1004 5246TIP3 H172312 2.939 3.886 1.316 -0.5849 0.7504 0.0315 5246TIP3 H272313 2.937 3.788 1.431 -3.3424 -0.0940 -0.6574 5247TIP3 OH272314 5.403 7.210 12.447 0.2021 0.0958 -0.5830 5247TIP3 H172315 5.362 7.188 12.531 0.8917 0.0507 -0.2518 5247TIP3 H272316 5.332 7.204 12.384 -0.8920 2.3326 0.3102 5248TIP3 OH272317 3.372 6.747 2.346 0.5811 -0.1679 0.0393 5248TIP3 H172318 3.368 6.654 2.371 0.4208 0.0952 1.0209 5248TIP3 H272319 3.418 6.789 2.417 -1.3770 0.8818 0.7622 5249TIP3 OH272320 7.832 4.160 2.043 -0.1915 -0.0677 -0.1490 5249TIP3 H172321 7.904 4.100 2.026 0.6642 0.8808 0.0002 5249TIP3 H272322 7.865 4.219 2.111 -0.3044 1.6805 -1.5229 5250TIP3 OH272323 4.860 6.181 9.416 0.0993 0.0734 0.3050 5250TIP3 H172324 4.925 6.129 9.368 0.3251 -0.8422 1.5358 5250TIP3 H272325 4.789 6.194 9.353 1.1556 0.4814 -0.8404 5251TIP3 OH272326 2.920 8.723 12.315 -0.6201 -0.0819 0.1057 5251TIP3 H172327 2.976 8.707 12.391 0.8399 -0.7446 -1.0589 5251TIP3 H272328 2.958 8.801 12.274 0.8254 -1.6850 -1.8259 5252TIP3 OH272329 10.635 7.347 1.085 0.0446 0.2883 0.4863 5252TIP3 H172330 10.640 7.278 1.019 1.4019 -0.8961 1.7452 5252TIP3 H272331 10.543 7.374 1.085 0.0428 0.5475 -2.0315 5253TIP3 OH272332 11.862 10.421 1.157 0.4080 -0.1139 0.2922 5253TIP3 H172333 11.897 10.345 1.110 0.1926 -0.7086 1.0864 5253TIP3 H272334 11.908 10.422 1.240 0.1157 0.3930 0.4544 5254TIP3 OH272335 1.156 5.831 1.889 -0.7782 0.4396 0.2569 5254TIP3 H172336 1.075 5.868 1.925 -0.9590 0.4378 -0.1436 5254TIP3 H272337 1.216 5.905 1.885 -2.0555 1.5193 -3.3843 5255TIP3 OH272338 7.310 8.765 3.119 0.2198 -0.0947 0.0635 5255TIP3 H172339 7.334 8.675 3.141 -1.2880 -0.3857 0.6151 5255TIP3 H272340 7.294 8.807 3.203 -0.2594 0.3466 -0.2439 5256TIP3 OH272341 7.005 7.345 9.262 0.2599 0.4266 -0.1622 5256TIP3 H172342 6.919 7.307 9.246 -0.4190 1.7440 0.1623 5256TIP3 H272343 7.058 7.273 9.296 -0.0857 -0.9122 -2.2980 5257TIP3 OH272344 2.591 8.077 10.447 -0.6145 -0.2757 -0.1022 5257TIP3 H172345 2.680 8.089 10.482 -0.6587 -2.0656 0.7882 5257TIP3 H272346 2.539 8.143 10.491 -0.1975 -0.9536 1.5137 5258TIP3 OH272347 10.530 7.953 2.059 0.6441 0.3977 0.1481 5258TIP3 H172348 10.532 7.875 2.115 -0.2760 -0.3670 -0.8472 5258TIP3 H272349 10.451 7.942 2.006 1.3853 1.2058 -1.1587 5259TIP3 OH272350 9.457 0.511 0.189 0.3525 -0.0731 -0.0665 5259TIP3 H172351 9.532 0.536 0.135 0.3940 0.1421 0.0874 5259TIP3 H272352 9.389 0.575 0.167 0.4125 0.0969 0.2261 5260TIP3 OH272353 6.995 8.021 8.835 -0.2924 -0.6098 0.1406 5260TIP3 H172354 7.045 8.019 8.916 0.6724 0.4758 -0.4038 5260TIP3 H272355 7.049 7.973 8.772 -0.7434 -0.9128 -0.0231 5261TIP3 OH272356 5.719 9.783 12.834 -0.5677 0.4916 0.1071 5261TIP3 H172357 5.649 9.842 12.805 -1.1299 0.3923 1.2369 5261TIP3 H272358 5.727 9.798 12.928 0.8905 0.4428 0.0200 5262TIP3 OH272359 3.868 0.813 12.616 -0.1928 -0.6321 -0.1333 5262TIP3 H172360 3.879 0.896 12.663 -0.9860 0.3737 -1.6263 5262TIP3 H272361 3.948 0.805 12.563 0.1964 -1.1950 0.5230 5263TIP3 OH272362 8.884 11.580 9.055 0.4530 0.4081 0.8307 5263TIP3 H172363 8.809 11.628 9.090 0.6993 0.4627 1.2937 5263TIP3 H272364 8.885 11.602 8.962 -0.0700 0.4531 0.8320 5264TIP3 OH272365 7.021 2.377 3.211 -0.4314 -0.1935 -0.1542 5264TIP3 H172366 7.085 2.333 3.266 0.1346 1.4921 0.5986 5264TIP3 H272367 6.944 2.386 3.267 0.3796 2.1551 0.7148 5265TIP3 OH272368 2.599 1.674 8.932 0.5604 0.0888 0.4286 5265TIP3 H172369 2.644 1.597 8.969 1.0932 0.5144 0.6774 5265TIP3 H272370 2.552 1.640 8.856 1.7784 -0.2727 -0.1893 5266TIP3 OH272371 4.334 11.697 0.545 0.3877 -0.5478 -0.2574 5266TIP3 H172372 4.357 11.677 0.635 -0.4921 0.4588 0.2169 5266TIP3 H272373 4.259 11.639 0.526 -0.8143 0.7220 0.4133 5267TIP3 OH272374 0.334 7.747 10.957 0.8142 -0.1952 -0.7938 5267TIP3 H172375 0.316 7.817 10.895 2.2663 -0.3348 -1.3933 5267TIP3 H272376 0.408 7.778 11.009 -1.0177 0.4016 1.6976 5268TIP3 OH272377 11.495 9.123 0.322 0.5079 -0.3170 -0.0913 5268TIP3 H172378 11.540 9.139 0.238 0.9335 1.3007 0.4055 5268TIP3 H272379 11.413 9.171 0.315 0.6016 -0.0714 0.4674 5269TIP3 OH272380 6.943 1.464 3.879 0.0893 0.0869 -0.3181 5269TIP3 H172381 6.938 1.543 3.933 -0.4411 0.4181 -0.8274 5269TIP3 H272382 7.031 1.467 3.841 0.9216 -0.7929 1.4471 5270TIP3 OH272383 0.736 1.726 9.654 -0.5672 -0.0449 -0.3586 5270TIP3 H172384 0.805 1.754 9.713 0.9925 -2.5564 -0.8148 5270TIP3 H272385 0.759 1.765 9.570 -0.4199 0.1877 -0.2100 5271TIP3 OH272386 8.574 5.494 3.029 -0.3911 -0.1452 0.3511 5271TIP3 H172387 8.478 5.495 3.022 -0.6183 -2.9637 1.7811 5271TIP3 H272388 8.592 5.456 3.115 2.0092 -0.9681 -0.4350 5272TIP3 OH272389 9.668 1.567 9.945 0.6315 -0.0881 0.1756 5272TIP3 H172390 9.645 1.650 9.902 -3.8116 -1.1064 0.1146 5272TIP3 H272391 9.665 1.587 10.039 2.9893 0.4766 0.1855 5273TIP3 OH272392 5.508 4.337 10.285 0.3558 -0.2817 -0.5130 5273TIP3 H172393 5.469 4.328 10.198 -2.8614 -0.6678 0.8428 5273TIP3 H272394 5.508 4.248 10.321 0.9079 -0.0031 0.2037 5274TIP3 OH272395 8.536 6.237 2.503 0.3596 0.1280 0.3900 5274TIP3 H172396 8.535 6.321 2.457 1.1731 -0.0565 0.0041 5274TIP3 H272397 8.509 6.174 2.437 0.8796 -0.0537 0.3452 5275TIP3 OH272398 1.856 11.413 2.168 -0.3408 0.0477 0.3977 5275TIP3 H172399 1.827 11.465 2.093 1.0155 2.0395 1.1566 5275TIP3 H272400 1.937 11.372 2.138 -1.7321 -2.2437 -0.4080 5276TIP3 OH272401 6.055 9.644 3.000 -0.1767 -0.0556 -0.2084 5276TIP3 H172402 6.012 9.613 2.919 -0.1670 2.0124 -1.0761 5276TIP3 H272403 5.984 9.646 3.064 -1.2305 2.1348 -1.3026 5277TIP3 OH272404 3.814 4.485 10.933 -0.1580 0.2381 0.1040 5277TIP3 H172405 3.861 4.422 10.987 -1.2991 -0.2931 0.5043 5277TIP3 H272406 3.881 4.522 10.874 0.7562 -0.4192 0.7182 5278TIP3 OH272407 9.756 1.570 1.451 0.0267 -0.1372 -0.2084 5278TIP3 H172408 9.693 1.578 1.380 0.6103 1.0914 -0.6092 5278TIP3 H272409 9.800 1.655 1.455 -0.4915 0.1072 2.0935 5279TIP3 OH272410 11.769 4.350 0.178 0.3254 0.1804 0.4601 5279TIP3 H172411 11.797 4.289 0.108 -0.2482 -0.5658 0.8711 5279TIP3 H272412 11.765 4.295 0.256 0.8393 0.9917 1.0614 5280TIP3 OH272413 6.397 8.016 2.598 -0.0075 -0.3684 -0.0328 5280TIP3 H172414 6.390 7.958 2.522 3.2683 1.5425 -2.0185 5280TIP3 H272415 6.486 8.001 2.632 -0.6297 0.4187 2.1341 5281TIP3 OH272416 6.304 0.709 8.595 -0.0817 0.1404 -0.7339 5281TIP3 H172417 6.376 0.648 8.578 -1.8882 -1.7199 -2.3831 5281TIP3 H272418 6.326 0.787 8.544 0.7894 -0.3788 -1.1848 5282TIP3 OH272419 5.531 7.440 10.821 -0.1202 -0.1795 0.3320 5282TIP3 H172420 5.469 7.367 10.825 -0.6753 0.3177 1.1714 5282TIP3 H272421 5.557 7.455 10.912 1.0135 -0.1762 0.0284 5283TIP3 OH272422 4.374 8.878 12.254 -0.2403 -0.0493 -0.1135 5283TIP3 H172423 4.382 8.796 12.303 -0.5240 -0.2205 -0.3463 5283TIP3 H272424 4.294 8.919 12.287 0.1718 0.3784 0.3553 5284TIP3 OH272425 11.323 6.184 0.198 0.3007 -0.1457 -0.1819 5284TIP3 H172426 11.377 6.259 0.225 0.5188 0.0791 -1.1800 5284TIP3 H272427 11.249 6.184 0.258 1.3105 -0.3373 1.1010 5285TIP3 OH272428 3.782 0.263 0.276 -0.0871 0.3739 0.5842 5285TIP3 H172429 3.701 0.227 0.313 -0.5550 0.4235 -0.3585 5285TIP3 H272430 3.850 0.239 0.339 -0.2870 -2.5816 -0.1666 5286TIP3 OH272431 8.731 7.949 10.158 -0.2904 0.4690 0.2356 5286TIP3 H172432 8.826 7.938 10.153 -0.1539 1.3158 0.7245 5286TIP3 H272433 8.699 7.922 10.072 0.2518 -1.0511 0.4833 5287TIP3 OH272434 0.518 9.148 11.032 -0.3677 -0.3024 -0.3221 5287TIP3 H172435 0.609 9.157 11.004 -0.2947 -1.9349 -0.6890 5287TIP3 H272436 0.494 9.235 11.064 1.8039 -0.1920 1.2142 5288TIP3 OH272437 4.155 6.327 11.156 -0.0454 -0.1579 -0.1799 5288TIP3 H172438 4.228 6.350 11.098 1.2296 -0.5452 1.2352 5288TIP3 H272439 4.091 6.397 11.142 0.7651 0.4276 -1.1103 5289TIP3 OH272440 3.510 10.586 0.909 0.4811 0.8261 0.2022 5289TIP3 H172441 3.515 10.608 0.816 -3.0455 -1.2405 -0.6970 5289TIP3 H272442 3.556 10.502 0.916 1.2740 1.2812 0.4616 5290TIP3 OH272443 2.701 8.559 1.858 -0.0569 0.9219 0.0126 5290TIP3 H172444 2.607 8.565 1.846 0.1019 1.0423 -1.2950 5290TIP3 H272445 2.731 8.650 1.860 0.1116 0.8790 -0.3726 5291TIP3 OH272446 4.024 10.727 9.652 0.6813 0.0431 0.0632 5291TIP3 H172447 3.985 10.649 9.691 0.5326 -1.0356 -2.0710 5291TIP3 H272448 4.026 10.791 9.723 0.5984 -1.8037 1.8364 5292TIP3 OH272449 9.347 7.401 11.542 0.4293 -0.1488 0.0667 5292TIP3 H172450 9.386 7.365 11.462 1.5462 2.3632 -0.6473 5292TIP3 H272451 9.398 7.362 11.613 1.2240 -0.3882 -0.6144 5293TIP3 OH272452 7.178 8.517 9.417 0.0710 -0.3192 0.2251 5293TIP3 H172453 7.240 8.481 9.480 0.1081 -1.4118 -0.4005 5293TIP3 H272454 7.099 8.464 9.428 -0.2643 0.1384 0.0535 5294TIP3 OH272455 9.275 9.361 11.705 0.4907 0.3037 0.4476 5294TIP3 H172456 9.308 9.422 11.770 -0.7736 0.7328 0.6994 5294TIP3 H272457 9.205 9.408 11.660 0.7701 -0.2895 -0.6463 5295TIP3 OH272458 7.884 7.834 10.652 -0.2968 0.3911 0.2056 5295TIP3 H172459 7.844 7.915 10.621 -2.0417 -0.0910 1.0384 5295TIP3 H272460 7.815 7.793 10.705 1.2445 -0.6504 1.4720 5296TIP3 OH272461 7.209 0.087 9.788 -0.4006 -0.2278 -0.0858 5296TIP3 H172462 7.282 0.119 9.842 -0.3696 -0.2956 -0.0877 5296TIP3 H272463 7.134 0.087 9.848 -0.5661 0.5506 -0.2786 5297TIP3 OH272464 7.961 11.767 3.053 -0.6927 -0.0613 0.0858 5297TIP3 H172465 7.948 11.848 3.004 0.7356 0.0400 -0.1497 5297TIP3 H272466 7.874 11.727 3.058 -1.2833 1.1531 -0.3727 5298TIP3 OH272467 0.135 9.271 12.177 0.2649 0.0484 -0.0350 5298TIP3 H172468 0.151 9.202 12.112 -0.8841 -0.7651 0.5040 5298TIP3 H272469 0.126 9.224 12.260 0.4991 0.9543 0.5139 5299TIP3 OH272470 8.617 11.134 12.689 -0.2673 0.2997 -0.4220 5299TIP3 H172471 8.542 11.122 12.747 -0.8243 -2.0920 -1.5080 5299TIP3 H272472 8.622 11.229 12.675 -1.8486 0.6811 1.2326 5300TIP3 OH272473 6.818 11.116 10.823 -0.1924 0.7226 0.3394 5300TIP3 H172474 6.846 11.163 10.901 -0.9889 0.8534 0.5594 5300TIP3 H272475 6.832 11.178 10.751 -0.6259 1.0623 0.5444 5301TIP3 OH272476 4.690 6.304 10.698 -0.4350 0.1908 -0.1143 5301TIP3 H172477 4.738 6.374 10.653 -1.3988 0.6087 -0.5199 5301TIP3 H272478 4.625 6.350 10.750 -0.3306 -0.3691 0.5167 5302TIP3 OH272479 7.095 9.767 8.964 -0.3839 0.2030 0.3421 5302TIP3 H172480 7.092 9.777 8.869 -0.5261 -1.2282 0.1697 5302TIP3 H272481 7.026 9.825 8.996 -0.3910 0.6409 -0.4295 5303TIP3 OH272482 3.541 2.470 3.495 0.3323 -0.6220 -0.5758 5303TIP3 H172483 3.478 2.397 3.494 0.7740 -1.0046 -0.6160 5303TIP3 H272484 3.544 2.498 3.586 -2.2608 1.4804 -1.0040 5304TIP3 OH272485 1.502 4.075 9.009 0.2066 0.3482 -0.0061 5304TIP3 H172486 1.454 4.024 8.944 1.1673 -1.3909 0.5766 5304TIP3 H272487 1.547 4.142 8.958 0.3607 -0.5257 -1.0683 5305TIP3 OH272488 1.096 4.889 0.586 0.4739 -0.4129 -0.1364 5305TIP3 H172489 1.127 4.972 0.624 0.0988 -0.5503 0.4768 5305TIP3 H272490 1.055 4.914 0.503 0.5546 -0.0074 -0.0543 5306TIP3 OH272491 7.388 2.652 8.270 -0.0224 -0.4410 0.1129 5306TIP3 H172492 7.474 2.636 8.230 -0.4473 1.1666 -1.5598 5306TIP3 H272493 7.359 2.734 8.232 -2.6348 -1.2894 0.0949 5307TIP3 OH272494 11.561 1.846 10.607 0.1095 -0.3770 0.3184 5307TIP3 H172495 11.565 1.824 10.700 0.0414 -2.9920 -0.2133 5307TIP3 H272496 11.628 1.791 10.566 0.5010 1.1016 -1.1264 5308TIP3 OH272497 0.597 7.112 10.841 -0.1274 -0.3855 -0.0698 5308TIP3 H172498 0.686 7.129 10.810 0.1854 -2.4828 -0.4706 5308TIP3 H272499 0.571 7.032 10.796 -1.2943 -1.1691 1.8859 5309TIP3 OH272500 9.348 7.877 9.843 -0.1479 0.2355 0.2742 5309TIP3 H172501 9.435 7.914 9.827 1.1558 -1.8768 1.9346 5309TIP3 H272502 9.338 7.811 9.774 -0.6080 0.6834 -0.0998 5310TIP3 OH272503 7.492 3.346 9.937 -0.3762 0.2550 0.0195 5310TIP3 H172504 7.482 3.415 10.002 -0.4748 1.3200 -1.0921 5310TIP3 H272505 7.584 3.320 9.943 -0.5240 -0.1005 0.9831 5311TIP3 OH272506 4.638 8.027 0.808 -0.1537 -0.0138 0.2242 5311TIP3 H172507 4.674 8.027 0.897 1.6572 -0.2470 -0.4750 5311TIP3 H272508 4.629 7.934 0.786 -0.0521 0.0422 -0.0480 5312TIP3 OH272509 8.328 5.268 2.041 -0.4604 0.0426 -0.0943 5312TIP3 H172510 8.263 5.273 2.111 -0.8093 0.3212 -0.4373 5312TIP3 H272511 8.293 5.203 1.980 -0.9872 1.0180 -0.8569 5313TIP3 OH272512 2.951 0.005 4.944 -0.0935 -0.3692 -1.2026 5313TIP3 H172513 2.991 0.044 4.867 -0.9581 0.1260 -1.4092 5313TIP3 H272514 3.009 0.030 5.016 1.4291 -1.9036 -1.8178 5314TIP3 OH272515 1.904 9.507 9.267 0.6426 -0.5382 -0.4687 5314TIP3 H172516 1.989 9.552 9.261 0.8437 -0.7878 0.3601 5314TIP3 H272517 1.927 9.417 9.289 0.1137 -0.2176 1.5307 5315TIP3 OH272518 10.150 10.425 11.347 -0.4795 0.1423 -0.6982 5315TIP3 H172519 10.144 10.401 11.254 -1.7980 0.1742 -0.6421 5315TIP3 H272520 10.193 10.351 11.388 -1.2727 -0.5511 -1.0995 5316TIP3 OH272521 11.374 7.088 12.395 -0.2865 0.5595 0.2966 5316TIP3 H172522 11.327 7.095 12.312 -1.7809 0.4680 1.1179 5316TIP3 H272523 11.307 7.097 12.462 1.1536 2.6467 1.5525 5317TIP3 OH272524 11.147 3.871 2.801 -0.2608 -0.1580 -0.0957 5317TIP3 H172525 11.230 3.918 2.794 0.2526 -1.0868 -0.4517 5317TIP3 H272526 11.089 3.914 2.739 0.4806 -0.5395 -1.0819 5318TIP3 OH272527 7.848 4.184 12.778 -0.2956 -0.3051 0.6069 5318TIP3 H172528 7.847 4.280 12.785 2.3635 -0.2846 1.8854 5318TIP3 H272529 7.941 4.161 12.775 -0.7264 -2.6363 -3.9572 5319TIP3 OH272530 9.017 9.424 3.417 0.4009 -0.1521 0.4116 5319TIP3 H172531 8.971 9.488 3.364 0.3083 1.1440 1.9843 5319TIP3 H272532 9.065 9.370 3.354 -2.2046 -0.7585 -1.2200 5320TIP3 OH272533 7.597 7.381 8.359 -0.3458 -0.6241 0.1609 5320TIP3 H172534 7.521 7.371 8.303 0.2252 0.6801 -0.9126 5320TIP3 H272535 7.672 7.357 8.304 0.1313 -0.4553 0.7179 5321TIP3 OH272536 7.088 3.040 8.295 -0.4916 -0.4362 -0.4327 5321TIP3 H172537 7.002 3.000 8.304 -0.0084 -1.8492 -1.7677 5321TIP3 H272538 7.079 3.126 8.337 -2.1284 -1.1065 0.6906 5322TIP3 OH272539 7.223 9.726 11.773 -0.8825 0.3508 0.3361 5322TIP3 H172540 7.181 9.804 11.736 -1.0952 -0.4159 -1.1000 5322TIP3 H272541 7.316 9.748 11.775 -1.0988 1.2621 1.5370 5323TIP3 OH272542 6.298 5.474 1.806 0.2720 -0.3868 0.0631 5323TIP3 H172543 6.392 5.477 1.824 0.7411 2.0692 -2.1341 5323TIP3 H272544 6.292 5.474 1.710 -1.9714 -0.8306 0.1482 5324TIP3 OH272545 4.860 8.106 10.930 -0.3391 -0.2908 0.1257 5324TIP3 H172546 4.786 8.047 10.913 -0.4136 -0.1685 0.0248 5324TIP3 H272547 4.825 8.171 10.991 -0.2242 -0.4160 0.3265 5325TIP3 OH272548 2.439 10.212 2.144 -0.3830 -0.8953 -0.5725 5325TIP3 H172549 2.351 10.231 2.175 -0.0596 1.2742 -0.8507 5325TIP3 H272550 2.455 10.121 2.171 -2.5586 -1.2317 -0.2619 5326TIP3 OH272551 8.065 7.092 2.519 0.2932 0.0508 0.5240 5326TIP3 H172552 8.150 7.117 2.554 0.4926 -0.2958 0.2939 5326TIP3 H272553 8.053 7.149 2.442 0.4649 -0.1290 0.3646 5327TIP3 OH272554 0.494 1.551 1.944 -0.0187 0.6404 0.4326 5327TIP3 H172555 0.453 1.488 2.003 2.0032 -0.6109 0.6120 5327TIP3 H272556 0.436 1.554 1.868 -0.8417 -0.4270 0.9874 5328TIP3 OH272557 2.804 10.034 12.115 0.7176 0.7986 0.3878 5328TIP3 H172558 2.781 9.968 12.050 -0.0872 1.5441 -0.1048 5328TIP3 H272559 2.745 10.018 12.189 0.1412 1.2913 0.0459 5329TIP3 OH272560 8.627 10.460 3.572 0.3091 0.3732 0.2486 5329TIP3 H172561 8.646 10.427 3.660 0.4607 -0.3326 -0.0433 5329TIP3 H272562 8.713 10.487 3.537 0.4302 -0.4911 -0.1374 5330TIP3 OH272563 8.823 9.012 9.847 -0.2557 -0.2345 0.9815 5330TIP3 H172564 8.872 9.084 9.888 0.7884 -0.9090 0.9417 5330TIP3 H272565 8.781 8.967 9.920 1.5776 -1.4171 1.3591 5331TIP3 OH272566 4.802 7.164 3.923 -0.1139 -0.5162 -0.4209 5331TIP3 H172567 4.784 7.089 3.980 -0.2292 0.0571 0.3083 5331TIP3 H272568 4.717 7.185 3.885 -0.4065 0.2223 0.5984 5332TIP3 OH272569 4.209 4.801 0.333 -0.0907 -0.0476 -0.0989 5332TIP3 H172570 4.275 4.857 0.373 -0.3064 -0.4096 0.7822 5332TIP3 H272571 4.187 4.844 0.251 1.9517 -0.4098 -0.9053 5333TIP3 OH272572 11.568 5.027 8.659 0.1158 0.0303 -0.2781 5333TIP3 H172573 11.520 4.956 8.616 -1.3651 -0.5547 2.1322 5333TIP3 H272574 11.544 5.020 8.751 0.3377 3.3514 0.1612 5334TIP3 OH272575 9.486 10.794 1.465 0.1824 -0.1137 0.5153 5334TIP3 H172576 9.458 10.730 1.530 0.8349 -0.6253 0.3055 5334TIP3 H272577 9.415 10.859 1.462 0.7200 0.6414 2.6598 5335TIP3 OH272578 11.717 3.686 10.697 -0.2840 0.0052 -0.3516 5335TIP3 H172579 11.734 3.626 10.624 -0.6376 -0.1348 -0.3159 5335TIP3 H272580 11.784 3.754 10.686 -0.7103 0.3163 -1.1691 5336TIP3 OH272581 11.160 2.966 2.254 0.0385 -0.8252 0.0163 5336TIP3 H172582 11.082 3.020 2.247 0.7555 0.3660 0.9828 5336TIP3 H272583 11.151 2.901 2.184 -0.4727 1.0013 -1.6754 5337TIP3 OH272584 4.797 5.327 9.155 0.0471 0.7712 -0.1050 5337TIP3 H172585 4.746 5.346 9.234 -1.5087 0.4537 -0.9913 5337TIP3 H272586 4.731 5.304 9.089 1.3961 -0.7316 -1.0056 5338TIP3 OH272587 6.125 1.707 11.801 0.0767 0.4137 0.2748 5338TIP3 H172588 6.140 1.779 11.862 -0.1758 1.5074 -0.9180 5338TIP3 H272589 6.097 1.749 11.720 -1.9994 -1.1419 0.1136 5339TIP3 OH272590 0.396 9.083 12.593 -0.7509 0.0919 -0.0254 5339TIP3 H172591 0.375 9.020 12.524 -1.3229 -0.6000 0.7615 5339TIP3 H272592 0.491 9.075 12.605 -1.0490 -1.9870 1.3302 5340TIP3 OH272593 1.042 11.736 0.159 0.6195 -0.5110 0.1392 5340TIP3 H172594 1.012 11.772 0.075 1.3827 1.1030 0.5134 5340TIP3 H272595 1.035 11.641 0.148 0.7043 -0.3494 -1.7442 5341TIP3 OH272596 6.338 0.955 8.435 0.1599 0.4181 0.2897 5341TIP3 H172597 6.272 1.024 8.423 0.3956 1.2297 2.9060 5341TIP3 H272598 6.421 1.003 8.440 0.2372 0.1282 3.0312 5342TIP3 OH272599 2.581 6.924 2.867 0.2401 0.2265 -0.0306 5342TIP3 H172600 2.581 6.953 2.959 -2.1635 1.9008 -0.4587 5342TIP3 H272601 2.490 6.899 2.850 0.9064 -1.3040 -1.6423 5343TIP3 OH272602 8.487 7.879 9.355 0.1172 -0.0522 0.0626 5343TIP3 H172603 8.560 7.932 9.389 -0.1991 0.3400 0.1375 5343TIP3 H272604 8.456 7.830 9.431 -0.0530 0.1967 0.1545 5344TIP3 OH272605 3.231 5.262 9.933 0.3338 -0.7474 0.4869 5344TIP3 H172606 3.151 5.245 9.983 -0.8406 0.4563 -0.8853 5344TIP3 H272607 3.302 5.247 9.996 -0.9640 -1.4037 1.8743 5345TIP3 OH272608 7.934 4.499 4.723 -0.4761 0.0269 -0.4838 5345TIP3 H172609 7.867 4.431 4.727 -0.5204 0.1282 0.6096 5345TIP3 H272610 7.984 4.489 4.803 -0.3042 1.1001 -0.4337 5346TIP3 OH272611 10.082 4.336 9.060 -0.2258 0.8215 0.2517 5346TIP3 H172612 10.139 4.408 9.087 0.3381 0.0904 1.0838 5346TIP3 H272613 10.029 4.372 8.989 0.1029 2.0236 0.5947 5347TIP3 OH272614 7.921 11.224 12.014 0.0055 0.2611 0.0505 5347TIP3 H172615 7.984 11.296 12.012 -0.5864 0.7809 -0.7822 5347TIP3 H272616 7.842 11.261 11.975 -0.0714 -1.0567 -1.1353 5348TIP3 OH272617 7.857 0.870 2.661 -0.6868 -0.3152 0.2394 5348TIP3 H172618 7.891 0.957 2.682 -0.3950 -0.6747 1.3146 5348TIP3 H272619 7.796 0.850 2.732 0.1740 -1.4875 0.6757 5349TIP3 OH272620 0.702 0.333 3.103 0.2126 -1.1162 0.3791 5349TIP3 H172621 0.769 0.265 3.101 -0.4072 -1.7472 0.4219 5349TIP3 H272622 0.744 0.410 3.066 0.7975 -1.6445 -0.0795 5350TIP3 OH272623 3.151 4.672 4.712 -0.3346 -0.4832 0.4970 5350TIP3 H172624 3.135 4.585 4.746 -0.5840 -0.1608 1.2222 5350TIP3 H272625 3.065 4.704 4.685 0.1617 -1.8544 -3.3104 5351TIP3 OH272626 9.976 7.322 3.730 0.7703 -0.2682 -0.2990 5351TIP3 H172627 10.006 7.286 3.646 0.2900 -1.2249 -0.0781 5351TIP3 H272628 9.905 7.381 3.705 -0.5109 -1.8111 -0.4932 5352TIP3 OH272629 5.393 9.605 0.977 -0.4512 0.1900 -0.1470 5352TIP3 H172630 5.465 9.611 0.915 1.2720 1.4149 1.8181 5352TIP3 H272631 5.430 9.638 1.059 -3.2022 0.6701 1.0079 5353TIP3 OH272632 8.892 4.052 11.558 0.1557 0.5195 0.3433 5353TIP3 H172633 8.928 4.122 11.503 2.4192 -0.8207 -0.0267 5353TIP3 H272634 8.837 4.001 11.499 -0.8390 1.4679 0.4160 5354TIP3 OH272635 2.831 5.845 8.637 -0.0752 0.3726 -0.1679 5354TIP3 H172636 2.762 5.870 8.575 0.4481 0.1444 -0.8552 5354TIP3 H272637 2.861 5.760 8.606 1.0075 0.7874 -0.3059 5355TIP3 OH272638 10.580 2.110 1.662 -0.3176 0.0924 0.3116 5355TIP3 H172639 10.671 2.135 1.644 -0.6907 0.4841 -1.1963 5355TIP3 H272640 10.580 2.014 1.656 -0.3566 0.1771 -1.7373 5356TIP3 OH272641 5.908 1.344 12.147 0.1079 0.2874 -0.0022 5356TIP3 H172642 5.949 1.414 12.094 1.1292 0.3033 0.7706 5356TIP3 H272643 5.967 1.334 12.221 -0.3911 -0.9491 0.2373 5357TIP3 OH272644 5.123 9.548 3.360 -0.1324 -0.1992 -0.1504 5357TIP3 H172645 5.159 9.635 3.376 -0.3945 0.1166 -1.2239 5357TIP3 H272646 5.048 9.562 3.302 -0.2358 -1.1325 -0.2709 5358TIP3 OH272647 6.345 6.486 2.448 -0.2679 0.2297 0.0993 5358TIP3 H172648 6.266 6.477 2.502 0.3858 2.1526 1.4575 5358TIP3 H272649 6.417 6.468 2.508 0.4234 0.9272 -0.5012 5359TIP3 OH272650 6.420 1.614 11.621 0.2945 0.1917 -0.2005 5359TIP3 H172651 6.451 1.552 11.687 1.0832 1.0953 0.3148 5359TIP3 H272652 6.374 1.681 11.671 -0.8372 -0.1320 -0.7860 5360TIP3 OH272653 9.672 5.249 12.872 0.1015 0.8539 -0.1619 5360TIP3 H172654 9.747 5.207 12.830 1.2026 -0.1961 2.6681 5360TIP3 H272655 9.708 5.293 12.948 -2.1062 0.5464 1.1509 5361TIP3 OH272656 9.489 4.453 11.630 0.4736 0.3091 0.4266 5361TIP3 H172657 9.397 4.480 11.624 0.3060 -0.3284 -0.0399 5361TIP3 H272658 9.523 4.466 11.542 0.1060 -1.8911 -0.1020 5362TIP3 OH272659 8.802 9.095 10.358 -0.2767 -0.5411 0.5206 5362TIP3 H172660 8.710 9.120 10.365 -0.3017 -0.2568 -0.5145 5362TIP3 H272661 8.801 9.007 10.321 -0.1602 0.4713 -2.1392 5363TIP3 OH272662 6.494 0.664 12.754 0.2143 0.8293 0.2613 5363TIP3 H172663 6.436 0.717 12.808 1.7256 1.4119 1.3616 5363TIP3 H272664 6.445 0.650 12.673 -0.6806 2.9443 0.3914 5364TIP3 OH272665 3.339 6.187 1.478 0.3372 0.7637 -0.4974 5364TIP3 H172666 3.397 6.228 1.414 -0.9911 -0.0059 -2.3057 5364TIP3 H272667 3.392 6.119 1.520 0.8653 0.3151 -1.8530 5365TIP3 OH272668 4.913 0.719 0.590 -0.0472 0.0086 -0.3582 5365TIP3 H172669 4.916 0.775 0.512 -1.8633 1.6104 0.6438 5365TIP3 H272670 4.844 0.756 0.644 -0.6447 -2.6340 0.8601 5366TIP3 OH272671 11.856 10.206 3.241 -0.1873 0.0158 0.1009 5366TIP3 H172672 11.844 10.195 3.336 0.8698 0.9713 0.3684 5366TIP3 H272673 11.826 10.295 3.224 4.1123 1.8157 0.4825 5367TIP3 OH272674 0.130 2.360 4.276 -0.9910 -0.2998 -0.4535 5367TIP3 H172675 0.161 2.434 4.328 -1.0063 1.3103 -2.6156 5367TIP3 H272676 0.035 2.360 4.289 -0.9055 -0.4422 0.1818 5368TIP3 OH272677 6.270 8.451 12.387 -0.2180 -0.2844 0.7765 5368TIP3 H172678 6.217 8.374 12.364 0.5582 -0.2930 -1.1505 5368TIP3 H272679 6.313 8.475 12.305 0.4579 1.5172 1.6305 5369TIP3 OH272680 0.514 11.653 9.340 0.0435 0.8772 -0.9392 5369TIP3 H172681 0.550 11.730 9.385 -0.3302 0.9166 -0.7042 5369TIP3 H272682 0.516 11.584 9.406 3.8593 -0.4100 -2.1196 5370TIP3 OH272683 3.058 4.510 4.107 0.1697 -0.1989 0.1134 5370TIP3 H172684 3.129 4.541 4.052 -1.3377 2.8764 -0.3106 5370TIP3 H272685 3.017 4.439 4.057 0.1912 1.0523 -1.7641 5371TIP3 OH272686 4.240 2.456 3.477 0.2510 -0.0365 0.2339 5371TIP3 H172687 4.188 2.453 3.557 -0.2267 0.3816 -0.0498 5371TIP3 H272688 4.217 2.540 3.437 -0.9352 -1.0208 -1.2715 5372TIP3 OH272689 8.140 1.738 9.758 0.0582 0.0867 0.0736 5372TIP3 H172690 8.198 1.716 9.831 -0.8160 0.0578 0.7649 5372TIP3 H272691 8.053 1.714 9.788 -0.3032 0.0061 -1.0139 5373TIP3 OH272692 7.258 11.834 9.563 0.0696 -0.6147 -0.0278 5373TIP3 H172693 7.164 11.826 9.547 -0.0463 -1.9882 1.1313 5373TIP3 H272694 7.264 11.892 9.639 0.1737 -0.2996 -0.2769 5374TIP3 OH272695 3.889 10.630 10.972 -0.2542 -0.3447 0.1364 5374TIP3 H172696 3.872 10.710 11.021 1.1959 -0.1803 0.4205 5374TIP3 H272697 3.898 10.562 11.038 -3.7228 -1.2810 -0.1780 5375TIP3 OH272698 10.263 4.521 9.150 -0.2255 0.3727 -0.3712 5375TIP3 H172699 10.229 4.550 9.234 -0.6061 1.3779 -0.8498 5375TIP3 H272700 10.309 4.597 9.115 1.9211 -0.7200 -0.0841 5376TIP3 OH272701 5.212 6.814 9.040 0.9365 0.1041 -0.6460 5376TIP3 H172702 5.285 6.771 8.994 -0.4235 -0.1131 -2.7807 5376TIP3 H272703 5.147 6.830 8.971 -0.0123 2.5812 0.7111 5377TIP3 OH272704 9.686 11.286 8.144 -0.0654 0.0561 0.2697 5377TIP3 H172705 9.677 11.314 8.053 0.2393 -0.9644 -0.0929 5377TIP3 H272706 9.604 11.312 8.186 -0.9790 -1.0599 -0.7471 5378TIP3 OH272707 11.189 6.160 1.708 0.2457 -0.0351 0.2782 5378TIP3 H172708 11.266 6.184 1.759 -0.8074 0.4890 1.6777 5378TIP3 H272709 11.172 6.069 1.731 -0.5304 0.3526 1.2981 5379TIP3 OH272710 5.705 7.725 12.865 -0.0757 0.2058 -0.2708 5379TIP3 H172711 5.711 7.814 12.901 0.0181 0.3944 -0.7458 5379TIP3 H272712 5.650 7.734 12.787 0.2800 -0.0813 -0.5573 5380TIP3 OH272713 1.525 8.592 1.190 -0.1842 0.5705 -0.4651 5380TIP3 H172714 1.517 8.663 1.254 -3.2279 -1.5954 1.8717 5380TIP3 H272715 1.467 8.618 1.119 -2.6464 -0.1734 1.1579 5381TIP3 OH272716 10.134 6.755 0.559 -0.2979 -0.3512 -0.4929 5381TIP3 H172717 10.077 6.735 0.634 -1.1437 -2.2957 -1.5736 5381TIP3 H272718 10.221 6.727 0.587 0.0703 1.9670 0.9094 5382TIP3 OH272719 4.519 4.152 3.238 0.4523 0.3123 0.4198 5382TIP3 H172720 4.441 4.120 3.282 0.5305 -0.3334 0.0995 5382TIP3 H272721 4.588 4.091 3.264 0.2060 -1.0283 -1.7392 5383TIP3 OH272722 7.918 6.899 3.290 0.7872 -0.0662 -0.4253 5383TIP3 H172723 7.876 6.925 3.209 1.5975 1.7769 -0.3077 5383TIP3 H272724 8.009 6.928 3.281 1.0294 -0.3180 0.9245 5384TIP3 OH272725 3.778 11.553 8.104 0.5378 0.3529 -0.0178 5384TIP3 H172726 3.775 11.647 8.085 0.6413 0.4640 0.4956 5384TIP3 H272727 3.848 11.518 8.049 -1.0698 0.1375 -2.0537 5385TIP3 OH272728 6.714 7.414 0.435 0.1726 -0.1195 -0.1837 5385TIP3 H172729 6.770 7.339 0.419 0.2126 -0.5065 1.5516 5385TIP3 H272730 6.632 7.376 0.469 0.2870 0.5970 0.9587 5386TIP3 OH272731 6.805 5.116 0.600 0.1299 0.6274 -0.5245 5386TIP3 H172732 6.802 5.051 0.530 0.3317 -0.2176 0.2339 5386TIP3 H272733 6.744 5.184 0.572 -1.2817 -0.6199 -0.6346 5387TIP3 OH272734 10.405 4.838 9.725 0.6861 -0.0902 -0.4868 5387TIP3 H172735 10.468 4.777 9.688 -1.6843 -2.3184 -1.1855 5387TIP3 H272736 10.396 4.810 9.817 0.5297 0.0082 -0.4719 5388TIP3 OH272737 7.836 0.653 0.074 0.3818 0.2003 0.1173 5388TIP3 H172738 7.794 0.665 0.160 0.2623 0.8860 -0.0264 5388TIP3 H272739 7.891 0.731 0.064 0.5198 0.0410 -0.3567 5389TIP3 OH272740 2.800 6.163 11.919 0.2724 -0.1021 -0.2452 5389TIP3 H172741 2.802 6.087 11.977 -0.9949 0.2786 0.3179 5389TIP3 H272742 2.747 6.134 11.844 1.1364 -0.2874 -0.8006 5390TIP3 OH272743 11.108 9.591 1.499 -0.7825 0.4328 -0.0069 5390TIP3 H172744 11.186 9.570 1.550 1.2152 -2.0721 -3.6890 5390TIP3 H272745 11.050 9.516 1.512 -0.5797 0.1292 -0.8128 5391TIP3 OH272746 2.634 7.179 12.759 -0.1991 0.2281 -0.2089 5391TIP3 H172747 2.672 7.259 12.795 1.4745 -0.2390 -0.8570 5391TIP3 H272748 2.597 7.206 12.675 0.6876 0.2835 -0.5986 5392TIP3 OH272749 8.718 1.664 9.396 0.3392 -0.3657 0.0105 5392TIP3 H172750 8.624 1.654 9.413 0.6883 -0.6483 2.1926 5392TIP3 H272751 8.752 1.702 9.477 2.1101 -0.3297 -0.7190 5393TIP3 OH272752 8.154 6.107 0.600 -0.9354 0.1613 0.5136 5393TIP3 H172753 8.105 6.034 0.638 -0.1045 -1.1782 -0.8569 5393TIP3 H272754 8.204 6.143 0.673 1.1831 -2.7855 0.6878 5394TIP3 OH272755 5.316 6.961 9.834 0.0238 0.4229 0.1675 5394TIP3 H172756 5.368 6.949 9.754 0.7821 2.3531 0.3301 5394TIP3 H272757 5.364 6.913 9.901 0.4353 0.4179 -0.1235 5395TIP3 OH272758 3.043 5.572 4.846 -0.0959 0.1071 0.5681 5395TIP3 H172759 3.067 5.538 4.932 1.0856 1.5445 0.8473 5395TIP3 H272760 2.968 5.629 4.863 -0.3373 -0.1988 0.5286 5396TIP3 OH272761 8.941 1.586 0.058 -0.0193 0.0648 0.8190 5396TIP3 H172762 8.979 1.523 -0.005 -0.6612 0.0518 0.4364 5396TIP3 H272763 9.009 1.596 0.125 1.1687 0.9567 -0.4630 5397TIP3 OH272764 9.676 6.827 3.115 -0.8694 -0.5869 -0.1818 5397TIP3 H172765 9.640 6.914 3.100 -0.1770 -0.2969 -0.1963 5397TIP3 H272766 9.607 6.780 3.162 -0.9230 0.2387 0.5930 5398TIP3 OH272767 8.022 7.555 1.959 -0.2361 1.1517 0.4893 5398TIP3 H172768 8.107 7.521 1.989 -1.2111 -1.4037 0.5753 5398TIP3 H272769 7.969 7.560 2.039 -0.5599 1.5695 0.2542 5399TIP3 OH272770 6.139 10.311 3.141 0.2988 -0.4618 0.5554 5399TIP3 H172771 6.095 10.230 3.116 0.4468 -0.8985 1.6153 5399TIP3 H272772 6.128 10.369 3.067 -0.8045 -1.0627 0.2323 5400TIP3 OH272773 0.320 4.970 2.508 0.1122 0.5541 0.0200 5400TIP3 H172774 0.389 4.951 2.444 -0.4140 -0.9824 -0.1431 5400TIP3 H272775 0.245 4.995 2.455 -0.6001 -1.5991 -0.0931 5401TIP3 OH272776 2.369 4.912 10.492 -0.5504 0.2972 0.3423 5401TIP3 H172777 2.377 5.007 10.503 -0.1784 0.1800 1.1117 5401TIP3 H272778 2.276 4.894 10.504 -0.4866 0.4547 1.0978 5402TIP3 OH272779 10.478 7.003 4.840 -0.3242 0.4028 -0.2350 5402TIP3 H172780 10.458 6.931 4.781 -0.4723 1.4176 -1.4495 5402TIP3 H272781 10.465 6.966 4.928 -0.8123 -0.9115 -0.8366 5403TIP3 OH272782 6.250 1.226 0.374 0.3005 -0.1780 -0.1740 5403TIP3 H172783 6.328 1.236 0.429 0.9749 -1.4715 -0.8547 5403TIP3 H272784 6.218 1.315 0.361 3.1150 0.6999 -1.9490 5404TIP3 OH272785 7.560 3.014 2.844 -0.3189 0.1911 -0.6178 5404TIP3 H172786 7.479 2.968 2.826 -1.4030 2.4770 -2.1387 5404TIP3 H272787 7.620 2.986 2.775 -0.4607 -0.0771 -0.6313 5405TIP3 OH272788 4.550 3.818 3.367 -0.1474 0.0885 -0.6428 5405TIP3 H172789 4.609 3.883 3.328 1.2312 -1.8325 -1.9767 5405TIP3 H272790 4.591 3.795 3.450 -1.3069 1.7463 0.4535 5406TIP3 OH272791 9.597 3.402 12.480 -0.2675 -0.1642 -0.4567 5406TIP3 H172792 9.606 3.436 12.569 0.6141 -0.2780 -0.4926 5406TIP3 H272793 9.536 3.462 12.437 -1.3872 -0.6103 0.4651 5407TIP3 OH272794 8.889 2.337 12.271 0.2558 0.4343 -0.5378 5407TIP3 H172795 8.922 2.377 12.352 -0.3822 2.2063 -1.0950 5407TIP3 H272796 8.832 2.404 12.233 -0.3399 -0.7879 -1.9060 5408TIP3 OH272797 0.341 10.011 2.247 -0.3035 -0.4318 0.1611 5408TIP3 H172798 0.257 9.965 2.235 -1.3127 1.1917 0.6883 5408TIP3 H272799 0.317 10.093 2.290 1.7201 -0.4715 1.5015 5409TIP3 OH272800 3.122 11.773 9.522 0.3764 -0.1682 -0.2307 5409TIP3 H172801 3.095 11.777 9.430 -1.5701 1.8424 0.3368 5409TIP3 H272802 3.212 11.806 9.522 0.0414 0.8238 -1.3100 5410TIP3 OH272803 10.046 7.900 2.049 -0.4266 -0.6489 -0.7309 5410TIP3 H172804 10.130 7.856 2.063 -0.8097 -1.3395 -0.5883 5410TIP3 H272805 9.988 7.864 2.116 -1.2774 -1.3425 -1.7995 5411TIP3 OH272806 1.613 10.691 1.228 0.1509 -0.1347 0.1974 5411TIP3 H172807 1.582 10.777 1.199 0.1001 0.4798 1.9528 5411TIP3 H272808 1.551 10.665 1.296 0.0678 -1.6641 -0.4154 5412TIP3 OH272809 0.308 4.473 0.511 0.4101 -0.1204 -0.1778 5412TIP3 H172810 0.374 4.542 0.514 1.4310 -1.0389 -0.9310 5412TIP3 H272811 0.238 4.509 0.456 1.4606 -0.1120 -1.5476 5413TIP3 OH272812 7.344 4.057 9.060 -0.0758 -0.2972 -0.5264 5413TIP3 H172813 7.318 3.989 8.997 1.0808 0.1588 -1.5595 5413TIP3 H272814 7.385 4.008 9.132 -2.4283 -0.9087 0.4651 5414TIP3 OH272815 2.634 2.923 11.470 0.9087 -0.3085 -0.1717 5414TIP3 H172816 2.539 2.927 11.464 0.9749 0.5099 -0.8693 5414TIP3 H272817 2.651 2.873 11.551 -0.0972 -0.5389 -0.0881 5415TIP3 OH272818 1.167 1.249 3.907 -0.0765 0.5251 -0.0535 5415TIP3 H172819 1.250 1.289 3.880 0.6384 -0.0712 1.1870 5415TIP3 H272820 1.193 1.178 3.966 -1.4783 0.5081 0.5739 5416TIP3 OH272821 9.245 3.672 1.012 0.2380 0.3063 -0.1264 5416TIP3 H172822 9.290 3.616 1.075 1.4751 -0.0436 -1.2947 5416TIP3 H272823 9.222 3.614 0.940 1.9383 1.3227 -1.5656 5417TIP3 OH272824 10.389 9.296 11.487 -0.6443 0.5068 0.0710 5417TIP3 H172825 10.482 9.318 11.487 -0.9961 2.0902 1.2536 5417TIP3 H272826 10.360 9.319 11.399 0.0471 0.0613 -0.2899 5418TIP3 OH272827 10.314 5.113 12.903 -0.1965 0.2497 -0.1339 5418TIP3 H172828 10.266 5.169 12.842 0.2051 0.0557 -0.6236 5418TIP3 H272829 10.403 5.109 12.869 -0.0069 0.0069 0.3720 5419TIP3 OH272830 4.896 5.254 12.384 -0.2706 0.2157 0.3212 5419TIP3 H172831 4.874 5.337 12.341 0.6416 0.5468 0.4676 5419TIP3 H272832 4.893 5.189 12.314 2.8135 1.0022 -0.6847 5420TIP3 OH272833 9.560 3.128 7.909 -0.0382 -0.1854 0.1805 5420TIP3 H172834 9.562 3.082 7.993 0.4388 -1.1835 -0.3642 5420TIP3 H272835 9.518 3.067 7.849 1.8069 -0.4875 -0.8698 5421TIP3 OH272836 3.233 9.107 4.274 -0.5083 -0.1832 0.1290 5421TIP3 H172837 3.241 9.119 4.179 -0.0017 0.9420 0.3011 5421TIP3 H272838 3.184 9.025 4.283 0.0069 -0.6614 -1.0912 5422TIP3 OH272839 0.607 10.334 2.654 -0.2437 0.1030 -0.2315 5422TIP3 H172840 0.595 10.336 2.559 0.7326 -0.4510 -0.3823 5422TIP3 H272841 0.700 10.315 2.666 -0.4159 -0.1418 0.8348 5423TIP3 OH272842 3.918 3.492 2.215 -0.1940 0.1127 0.2320 5423TIP3 H172843 4.010 3.509 2.234 -0.0133 -2.1745 1.8156 5423TIP3 H272844 3.870 3.541 2.282 0.0975 -1.5093 1.7047 5424TIP3 OH272845 3.741 1.273 8.759 -0.2999 0.3924 0.4287 5424TIP3 H172846 3.823 1.305 8.797 0.4844 0.4936 -1.2424 5424TIP3 H272847 3.674 1.332 8.792 0.4559 0.9368 1.0104 5425TIP3 OH272848 0.676 5.626 0.427 0.3594 -0.3487 0.1776 5425TIP3 H172849 0.636 5.545 0.459 1.2905 -1.0352 -0.3559 5425TIP3 H272850 0.651 5.632 0.335 -0.1212 0.2429 0.3389 5426TIP3 OH272851 11.146 0.666 10.804 0.3182 -0.5615 1.1592 5426TIP3 H172852 11.202 0.674 10.727 -0.5192 -0.8818 0.5053 5426TIP3 H272853 11.102 0.582 10.794 0.6381 -0.8805 2.2949 5427TIP3 OH272854 1.929 2.029 4.017 -0.8888 -0.3498 0.4144 5427TIP3 H172855 1.873 1.975 4.073 0.0409 0.4346 2.1970 5427TIP3 H272856 1.867 2.081 3.966 -1.8493 0.2822 2.1200 5428TIP3 OH272857 5.618 4.140 11.887 -0.1069 0.0061 0.1325 5428TIP3 H172858 5.605 4.218 11.833 0.2907 0.2290 0.3578 5428TIP3 H272859 5.555 4.151 11.958 -0.8700 -0.4523 -0.4557 5429TIP3 OH272860 9.251 3.700 4.185 -0.7634 -0.0633 0.9889 5429TIP3 H172861 9.320 3.762 4.207 -3.5010 3.2075 1.1774 5429TIP3 H272862 9.257 3.689 4.090 0.7350 -0.8728 1.1489 5430TIP3 OH272863 3.704 10.204 11.810 0.2649 0.2144 -0.1815 5430TIP3 H172864 3.759 10.269 11.852 1.0188 0.2545 -1.1846 5430TIP3 H272865 3.758 10.124 11.808 -0.2472 -0.1431 0.0975 5431TIP3 OH272866 1.701 4.023 1.986 -0.1247 -0.2583 0.3936 5431TIP3 H172867 1.669 3.934 1.997 0.7274 -0.5136 0.8498 5431TIP3 H272868 1.773 4.016 1.924 1.3314 -0.2193 2.0187 5432TIP3 OH272869 11.651 8.030 8.457 0.5714 0.2254 -0.1573 5432TIP3 H172870 11.604 7.949 8.438 -0.1317 0.0649 2.0105 5432TIP3 H272871 11.585 8.088 8.493 1.7248 0.5032 1.6090 5433TIP3 OH272872 2.812 10.744 9.000 0.2298 0.1640 -0.2725 5433TIP3 H172873 2.844 10.654 8.990 0.7243 0.0074 2.1122 5433TIP3 H272874 2.734 10.748 8.945 0.7223 -1.4218 -1.1540 5434TIP3 OH272875 2.087 5.803 0.678 0.0673 0.2312 -0.2340 5434TIP3 H172876 2.088 5.846 0.593 -2.2701 -0.1972 -0.5527 5434TIP3 H272877 2.039 5.721 0.664 1.5091 -0.9225 1.0649 5435TIP3 OH272878 3.353 7.277 0.718 -0.2574 0.5602 -0.0739 5435TIP3 H172879 3.283 7.320 0.767 -1.1828 -1.3573 0.3727 5435TIP3 H272880 3.309 7.214 0.662 1.0634 -0.1463 -0.3730 5436TIP3 OH272881 1.772 8.630 8.808 0.5836 0.0184 0.1479 5436TIP3 H172882 1.853 8.647 8.857 1.2755 0.3259 -1.0832 5436TIP3 H272883 1.743 8.545 8.841 1.3040 -0.0149 0.7399 5437TIP3 OH272884 1.718 1.511 10.380 0.1899 -0.4520 0.1342 5437TIP3 H172885 1.776 1.587 10.376 1.1252 -1.1655 -0.3944 5437TIP3 H272886 1.769 1.446 10.429 -1.3607 -0.1211 2.3616 5438TIP3 OH272887 4.594 2.889 3.547 -0.1078 0.2753 0.0577 5438TIP3 H172888 4.518 2.910 3.602 -0.6210 -0.5929 -0.2963 5438TIP3 H272889 4.659 2.955 3.569 -0.4019 0.1096 1.5075 5439TIP3 OH272890 1.154 9.065 11.090 -0.2264 0.4504 -0.0825 5439TIP3 H172891 1.100 9.001 11.043 0.2916 1.3361 -1.9422 5439TIP3 H272892 1.106 9.147 11.083 0.2248 0.7508 0.2907 5440TIP3 OH272893 4.354 9.979 1.280 0.2545 0.2394 0.1603 5440TIP3 H172894 4.330 9.927 1.356 -0.1676 2.7116 1.8532 5440TIP3 H272895 4.283 9.963 1.217 -0.6233 -0.1069 1.2073 5441TIP3 OH272896 11.092 5.122 0.743 -0.3205 -0.3740 -0.0126 5441TIP3 H172897 11.166 5.183 0.741 0.2748 -1.1031 -1.1559 5441TIP3 H272898 11.015 5.178 0.732 0.2031 0.1922 -0.9289 5442TIP3 OH272899 4.307 9.415 10.704 -0.7873 -0.5213 0.3151 5442TIP3 H172900 4.347 9.490 10.660 -0.7920 0.6714 2.2296 5442TIP3 H272901 4.379 9.375 10.753 -0.8317 -1.6773 -0.5330 5443TIP3 OH272902 2.961 1.788 12.757 -0.1082 0.0615 -0.5896 5443TIP3 H172903 2.897 1.746 12.814 0.9758 -1.0259 -0.1392 5443TIP3 H272904 3.001 1.715 12.709 2.6731 0.3583 1.0687 5444TIP3 OH272905 4.382 8.121 11.061 -0.3601 -0.3273 -0.2025 5444TIP3 H172906 4.461 8.069 11.047 0.0277 0.3946 -0.7510 5444TIP3 H272907 4.399 8.204 11.016 -0.6640 0.5760 1.2516 5445TIP3 OH272908 11.660 3.584 1.268 -0.3570 0.2783 0.3061 5445TIP3 H172909 11.717 3.575 1.192 -0.0485 2.6922 0.1685 5445TIP3 H272910 11.716 3.565 1.343 0.8986 3.0521 0.2111 5446TIP3 OH272911 1.299 9.622 12.512 -0.5564 1.3273 -0.7624 5446TIP3 H172912 1.394 9.619 12.503 -0.3230 0.7217 1.4203 5446TIP3 H272913 1.270 9.535 12.485 -0.1733 0.5422 1.2162 5447TIP3 OH272914 9.949 6.885 10.376 0.4116 0.6304 -0.0912 5447TIP3 H172915 9.905 6.899 10.460 -0.5840 -1.0685 -0.2868 5447TIP3 H272916 10.007 6.810 10.392 -2.1706 -1.8984 -1.6656 5448TIP3 OH272917 2.896 3.657 10.985 0.2442 0.0164 -0.0226 5448TIP3 H172918 2.908 3.667 10.890 -0.8584 0.3305 -0.1346 5448TIP3 H272919 2.934 3.571 11.005 0.9700 0.1785 -0.6558 5449TIP3 OH272920 9.705 11.203 9.701 -0.1673 -0.1861 -0.0787 5449TIP3 H172921 9.746 11.119 9.721 -1.9083 -1.3905 -1.2745 5449TIP3 H272922 9.727 11.259 9.776 -0.1232 -2.1475 1.4490 5450TIP3 OH272923 7.941 7.819 8.150 -0.0384 -0.1651 -0.3047 5450TIP3 H172924 7.942 7.826 8.054 -0.8137 -2.3963 -0.5235 5450TIP3 H272925 7.996 7.744 8.170 -2.1366 -1.5312 0.7450 5451TIP3 OH272926 3.860 1.736 8.364 0.5643 0.2267 0.4780 5451TIP3 H172927 3.789 1.764 8.422 -0.5171 -2.1949 0.4634 5451TIP3 H272928 3.831 1.764 8.277 -0.7214 -1.1860 0.3970 5452TIP3 OH272929 7.470 3.611 1.488 -1.1040 -0.3285 0.0846 5452TIP3 H172930 7.431 3.696 1.465 -0.5045 -0.0427 0.1167 5452TIP3 H272931 7.471 3.562 1.405 1.9182 1.0357 -0.8219 5453TIP3 OH272932 4.086 10.467 1.622 -0.1644 -0.0539 0.2613 5453TIP3 H172933 4.176 10.498 1.624 -0.5632 1.2165 -0.3641 5453TIP3 H272934 4.076 10.430 1.534 -0.4070 0.3197 0.1294 5454TIP3 OH272935 4.859 7.596 2.336 0.7584 0.0510 -0.4495 5454TIP3 H172936 4.822 7.513 2.367 0.0133 1.1782 1.9262 5454TIP3 H272937 4.784 7.642 2.298 0.2743 1.0881 1.6125 5455TIP3 OH272938 11.414 11.383 10.485 -0.5578 -0.3127 0.4310 5455TIP3 H172939 11.372 11.469 10.483 0.1387 0.1416 -3.9816 5455TIP3 H272940 11.369 11.336 10.555 -3.6808 2.3349 0.4107 5456TIP3 OH272941 10.130 11.086 8.882 -0.0957 0.3311 0.1250 5456TIP3 H172942 10.096 11.092 8.793 -0.0247 2.3384 0.2022 5456TIP3 H272943 10.222 11.110 8.874 -0.1546 0.7931 0.7639 5457TIP3 OH272944 1.444 1.605 9.541 -0.5275 -0.5239 0.2615 5457TIP3 H172945 1.479 1.536 9.597 -1.3558 -0.3393 1.0441 5457TIP3 H272946 1.496 1.683 9.563 -0.4929 -0.5812 0.3832 5458TIP3 OH272947 4.692 10.736 11.986 -0.4169 0.6242 -0.3151 5458TIP3 H172948 4.785 10.757 11.976 -0.1801 0.1938 0.7699 5458TIP3 H272949 4.691 10.648 12.024 -1.3372 -0.2220 -2.1849 5459TIP3 OH272950 9.965 5.449 2.154 -0.4685 0.0483 -0.0121 5459TIP3 H172951 10.034 5.504 2.118 -0.3688 -0.9952 -1.4937 5459TIP3 H272952 10.003 5.413 2.235 0.5656 -0.1523 -0.5766 5460TIP3 OH272953 2.001 0.744 4.495 0.3613 -0.1949 0.1659 5460TIP3 H172954 2.013 0.839 4.494 -0.2731 -0.0527 2.0199 5460TIP3 H272955 1.906 0.732 4.495 0.3949 -0.7336 1.7270 5461TIP3 OH272956 6.980 11.374 2.672 -0.2953 0.2598 0.7132 5461TIP3 H172957 7.064 11.384 2.628 0.6793 0.0291 2.4078 5461TIP3 H272958 6.916 11.369 2.602 1.3797 -2.4670 -0.7839 5462TIP3 OH272959 0.128 6.979 10.709 -0.0665 0.0379 -0.4099 5462TIP3 H172960 0.166 7.038 10.644 -1.0170 -0.1922 -1.1930 5462TIP3 H272961 0.045 7.020 10.734 0.1289 -0.0456 0.4127 5463TIP3 OH272962 7.937 7.904 9.706 -0.3550 -0.4214 0.1622 5463TIP3 H172963 7.871 7.917 9.773 0.0468 0.4651 0.3985 5463TIP3 H272964 8.016 7.878 9.754 -0.5513 -1.6212 -0.1295 5464TIP3 OH272965 9.037 5.569 1.084 0.1853 0.1601 -0.2198 5464TIP3 H172966 9.041 5.638 1.017 -0.4314 -1.1028 -1.6110 5464TIP3 H272967 8.945 5.561 1.106 0.0447 -1.2225 -1.1909 5465TIP3 OH272968 6.822 3.715 12.887 0.0933 -0.1414 -0.2284 5465TIP3 H172969 6.729 3.706 12.870 0.0244 -0.0685 0.0977 5465TIP3 H272970 6.856 3.766 12.813 -0.6240 2.2701 0.9799 5466TIP3 OH272971 3.159 9.141 1.372 -0.7632 0.5069 -0.0142 5466TIP3 H172972 3.151 9.062 1.426 -0.0663 1.3141 1.3173 5466TIP3 H272973 3.143 9.110 1.283 -0.0054 -1.2305 0.4045 5467TIP3 OH272974 6.907 0.551 3.736 0.0831 0.1673 0.3229 5467TIP3 H172975 6.935 0.473 3.784 0.0330 -0.5321 -0.7488 5467TIP3 H272976 6.985 0.578 3.688 -0.8081 -1.4183 -2.1815 5468TIP3 OH272977 5.196 4.546 4.483 0.1955 0.6441 -0.3148 5468TIP3 H172978 5.188 4.454 4.457 -0.7346 0.8993 -0.9918 5468TIP3 H272979 5.249 4.544 4.562 1.9665 -0.2856 -1.4553 5469TIP3 OH272980 0.904 8.369 3.402 0.2308 -0.3556 -0.6443 5469TIP3 H172981 0.831 8.416 3.444 1.1268 2.5300 -2.0045 5469TIP3 H272982 0.862 8.298 3.354 -1.0381 -2.2864 2.9994 5470TIP3 OH272983 1.886 4.220 0.715 -0.0852 0.5781 0.3084 5470TIP3 H172984 1.835 4.293 0.750 -2.7118 -0.7256 -0.4683 5470TIP3 H272985 1.874 4.226 0.620 1.2371 0.1846 0.0912 5471TIP3 OH272986 11.913 2.730 0.960 0.2734 0.1376 -0.6081 5471TIP3 H172987 11.869 2.677 0.893 -1.1962 1.1289 -0.4798 5471TIP3 H272988 11.853 2.730 1.034 2.2119 -1.5835 1.1035 5472TIP3 OH272989 1.592 5.095 8.828 -0.0544 0.4927 0.2656 5472TIP3 H172990 1.686 5.101 8.811 0.1415 0.7290 1.3772 5472TIP3 H272991 1.573 5.169 8.885 -0.5479 -0.6618 1.6428 5473TIP3 OH272992 0.220 3.259 1.046 -0.4671 -0.1365 0.4259 5473TIP3 H172993 0.154 3.318 1.010 -0.8904 -1.3078 -0.8023 5473TIP3 H272994 0.280 3.244 0.973 0.6203 0.1403 1.2414 5474TIP3 OH272995 4.051 10.929 1.708 -0.4415 0.1321 0.0797 5474TIP3 H172996 4.037 10.998 1.642 0.6269 -0.4010 -0.7512 5474TIP3 H272997 3.975 10.872 1.701 -2.0846 1.9633 1.7948 5475TIP3 OH272998 8.060 11.230 2.493 0.2497 -0.0372 0.0714 5475TIP3 H172999 8.122 11.301 2.510 0.5147 -0.1144 -0.5424 5475TIP3 H273000 8.029 11.204 2.580 -1.5812 2.3276 0.2284 5476TIP3 OH273001 0.589 7.705 2.302 -0.2372 0.2251 -0.5755 5476TIP3 H173002 0.606 7.617 2.334 -0.3348 0.8009 1.1392 5476TIP3 H273003 0.676 7.743 2.289 -0.1970 -0.0381 -1.0943 5477TIP3 OH273004 4.338 7.177 8.712 -0.1865 -0.7637 -0.1715 5477TIP3 H173005 4.260 7.170 8.656 -1.7285 3.8651 0.9615 5477TIP3 H273006 4.397 7.234 8.663 0.6258 -0.7302 0.8270 5478TIP3 OH273007 4.871 1.077 8.867 -0.1548 -0.1809 -0.1377 5478TIP3 H173008 4.899 1.124 8.946 0.8004 -0.1557 -0.4768 5478TIP3 H273009 4.915 1.123 8.795 -0.2384 -0.7976 -0.5922 5479TIP3 OH273010 1.747 9.405 12.840 -0.3799 0.3984 0.0336 5479TIP3 H173011 1.821 9.457 12.810 -0.0784 0.5038 0.9179 5479TIP3 H273012 1.694 9.465 12.891 -0.0601 -0.1207 1.0142 5480TIP3 OH273013 7.325 2.365 3.714 -0.4280 -0.0931 0.3835 5480TIP3 H173014 7.346 2.391 3.803 1.1091 0.2389 -0.0588 5480TIP3 H273015 7.285 2.278 3.724 1.1606 -0.7627 1.2926 5481TIP3 OH273016 2.926 3.403 2.497 -0.1772 -0.2794 -0.4956 5481TIP3 H173017 2.976 3.465 2.550 -2.0079 -0.7441 1.9827 5481TIP3 H273018 2.836 3.437 2.499 -0.9931 -2.3119 -0.0789 5482TIP3 OH273019 0.602 6.386 12.363 0.0594 -0.6272 0.1782 5482TIP3 H173020 0.641 6.466 12.328 -3.5068 1.4944 0.5722 5482TIP3 H273021 0.616 6.391 12.457 -1.4314 0.4363 0.3897 5483TIP3 OH273022 11.334 7.593 1.798 0.5823 -0.2771 0.0313 5483TIP3 H173023 11.342 7.688 1.811 2.2634 -0.6225 2.1058 5483TIP3 H273024 11.240 7.577 1.802 0.2283 1.3405 -0.8014 5484TIP3 OH273025 3.872 10.499 1.767 -0.6374 -0.0857 -0.0083 5484TIP3 H173026 3.873 10.407 1.790 -1.2210 -0.3914 -1.0969 5484TIP3 H273027 3.942 10.509 1.702 0.5233 0.5995 1.3140 5485TIP3 OH273028 3.499 3.020 3.280 -0.4829 -0.1643 -0.6134 5485TIP3 H173029 3.518 2.947 3.339 0.1940 -0.0855 -0.7279 5485TIP3 H273030 3.427 2.990 3.226 -0.8938 -0.3607 0.0388 5486TIP3 OH273031 9.901 10.922 4.491 0.2106 0.1711 0.2903 5486TIP3 H173032 9.831 10.940 4.554 0.7179 -0.9400 1.2315 5486TIP3 H273033 9.943 11.006 4.477 -1.8575 1.0508 -1.0253 5487TIP3 OH273034 3.663 3.847 0.284 -0.0039 1.0435 -0.4752 5487TIP3 H173035 3.576 3.884 0.301 0.3552 1.8878 -0.4018 5487TIP3 H273036 3.647 3.756 0.259 -0.7965 0.7046 1.1591 5488TIP3 OH273037 10.173 4.402 2.692 -0.1507 -0.7500 -0.3547 5488TIP3 H173038 10.081 4.384 2.671 -0.3432 0.7030 -0.8308 5488TIP3 H273039 10.197 4.332 2.753 -1.2865 -1.7070 -0.9552 5489TIP3 OH273040 2.903 9.038 3.207 0.3310 0.2917 0.0132 5489TIP3 H173041 2.849 9.091 3.265 0.2160 -0.2196 0.3770 5489TIP3 H273042 2.892 8.948 3.239 -0.1836 -0.0783 -1.1436 5490TIP3 OH273043 7.344 10.552 11.211 0.4872 -0.6138 0.1300 5490TIP3 H173044 7.250 10.567 11.219 -0.0541 -2.8997 -1.0543 5490TIP3 H273045 7.383 10.607 11.278 -1.8044 -0.6587 1.6114 5491TIP3 OH273046 7.652 1.961 10.269 -0.4184 -0.3934 -0.7702 5491TIP3 H173047 7.738 1.959 10.312 -0.5030 -0.4161 -0.6027 5491TIP3 H273048 7.652 1.882 10.214 -0.2244 -0.2482 -0.9804 5492TIP3 OH273049 7.729 11.884 0.998 -0.1591 -0.1559 -0.5331 5492TIP3 H173050 7.723 11.792 0.970 1.7208 -0.3560 -0.3658 5492TIP3 H273051 7.770 11.881 1.084 -2.2067 0.7400 0.5503 5493TIP3 OH273052 0.165 5.436 11.596 -0.4226 -0.3208 0.4619 5493TIP3 H173053 0.195 5.464 11.509 -0.2385 0.2245 0.7036 5493TIP3 H273054 0.080 5.396 11.579 -1.6766 2.2453 0.3729 5494TIP3 OH273055 11.466 9.760 4.248 0.0496 0.1640 -0.6174 5494TIP3 H173056 11.379 9.799 4.239 0.2769 0.6954 -0.5769 5494TIP3 H273057 11.526 9.835 4.241 0.4258 0.1274 1.4915 5495TIP3 OH273058 5.214 10.496 3.588 -0.3517 -0.1077 0.0322 5495TIP3 H173059 5.279 10.555 3.627 1.2272 -2.3192 0.9649 5495TIP3 H273060 5.208 10.523 3.496 1.5837 0.4523 0.0328 5496TIP3 OH273061 2.996 6.867 4.139 -0.3376 0.1116 0.5302 5496TIP3 H173062 2.951 6.903 4.216 -1.3385 0.0916 -0.0192 5496TIP3 H273063 3.012 6.775 4.161 -1.6186 -0.1834 0.3061 5497TIP3 OH273064 7.667 10.319 11.702 -0.3680 0.1756 -0.1534 5497TIP3 H173065 7.707 10.242 11.742 0.1432 -0.0766 -1.1292 5497TIP3 H273066 7.575 10.294 11.688 -0.2100 -0.2456 -0.4430 5498TIP3 OH273067 2.417 2.642 2.993 -0.4310 -0.5498 -0.2538 5498TIP3 H173068 2.439 2.697 3.068 0.7204 -1.2943 -0.0250 5498TIP3 H273069 2.475 2.672 2.923 -0.9492 -0.3882 -0.6279 5499TIP3 OH273070 0.683 8.801 7.649 0.0673 -0.3801 0.1174 5499TIP3 H173071 0.695 8.830 7.740 0.0347 -2.0732 0.7005 5499TIP3 H273072 0.686 8.882 7.598 1.0326 0.5394 1.5262 5500TIP3 OH273073 0.539 11.755 1.912 -0.3700 -0.0125 -0.2811 5500TIP3 H173074 0.604 11.787 1.850 0.4117 -1.2938 -0.1508 5500TIP3 H273075 0.565 11.665 1.931 -2.6856 -0.9146 -0.9529 5501TIP3 OH273076 6.083 6.247 2.298 0.2508 -0.1115 0.2732 5501TIP3 H173077 6.101 6.341 2.290 0.3723 0.2934 3.8459 5501TIP3 H273078 5.989 6.239 2.283 0.6678 -0.0408 -3.3335 5502TIP3 OH273079 1.573 7.109 3.321 0.2837 -0.3421 0.3399 5502TIP3 H173080 1.656 7.153 3.298 -0.3164 0.2830 -0.7568 5502TIP3 H273081 1.582 7.021 3.285 -0.0489 0.1651 -1.0840 5503TIP3 OH273082 10.512 1.843 4.968 -0.3058 -0.2440 0.1807 5503TIP3 H173083 10.528 1.762 4.920 0.8376 0.6996 -1.1289 5503TIP3 H273084 10.439 1.884 4.922 -0.4582 -0.2175 0.4415 5504TIP3 OH273085 7.613 5.907 0.502 0.1673 0.5660 -0.5505 5504TIP3 H173086 7.518 5.910 0.507 0.2191 0.8852 0.4831 5504TIP3 H273087 7.643 5.930 0.590 1.1327 -3.3867 0.3718 5505TIP3 OH273088 9.800 6.256 9.450 -0.2916 0.3067 -0.4096 5505TIP3 H173089 9.894 6.261 9.470 -0.4737 0.4923 0.4469 5505TIP3 H273090 9.785 6.326 9.387 0.1981 0.0866 -0.7797 5506TIP3 OH273091 10.881 3.615 11.904 -0.1885 0.7352 0.0114 5506TIP3 H173092 10.944 3.680 11.873 0.9593 -0.1973 0.3344 5506TIP3 H273093 10.934 3.544 11.939 -1.3808 -0.8809 -1.2879 5507TIP3 OH273094 3.770 3.669 10.678 -0.1962 1.3506 0.1756 5507TIP3 H173095 3.761 3.631 10.590 -0.3678 -0.8544 1.0973 5507TIP3 H273096 3.851 3.630 10.713 -0.8248 1.1772 1.4827 5508TIP3 OH273097 7.542 2.069 0.263 -0.0862 0.1538 0.0719 5508TIP3 H173098 7.599 2.120 0.205 1.3531 -0.2284 1.0715 5508TIP3 H273099 7.531 1.985 0.218 1.1547 -0.2027 0.3819 5509TIP3 OH273100 10.244 4.437 1.692 -0.1313 -0.0753 -0.4044 5509TIP3 H173101 10.178 4.373 1.666 -0.9194 1.5699 -2.8054 5509TIP3 H273102 10.264 4.485 1.612 -0.1934 3.1977 1.3484 5510TIP3 OH273103 7.316 4.646 3.002 -0.7808 -0.2536 -0.0993 5510TIP3 H173104 7.284 4.719 2.951 0.8878 1.1688 0.7689 5510TIP3 H273105 7.352 4.585 2.937 -0.6414 0.5056 -0.7443 5511TIP3 OH273106 1.256 7.848 9.680 -0.1492 -0.4181 0.0155 5511TIP3 H173107 1.231 7.835 9.588 -0.7102 -0.2154 0.1391 5511TIP3 H273108 1.277 7.760 9.711 -3.8611 -1.1715 0.8325 5512TIP3 OH273109 11.523 7.770 4.025 -0.5003 0.5160 0.0534 5512TIP3 H173110 11.553 7.843 4.079 0.6353 -0.1089 0.3020 5512TIP3 H273111 11.432 7.791 4.004 0.4688 3.2500 -1.9719 5513TIP3 OH273112 3.514 8.653 12.863 0.5396 -0.1678 -0.4377 5513TIP3 H173113 3.470 8.625 12.943 -0.7125 0.9618 -0.6819 5513TIP3 H273114 3.604 8.622 12.873 -0.3981 -3.0607 -0.1673 5514TIP3 OH273115 0.351 2.057 9.949 0.2102 0.3023 0.1832 5514TIP3 H173116 0.319 2.120 10.014 1.1977 -0.1863 1.1792 5514TIP3 H273117 0.333 1.971 9.987 -1.6754 -0.0810 -1.4363 5515TIP3 OH273118 11.286 8.110 4.116 0.1313 0.1366 0.1442 5515TIP3 H173119 11.194 8.099 4.089 0.6502 0.9707 -2.1807 5515TIP3 H273120 11.283 8.174 4.187 -1.1062 0.0066 0.2283 5516TIP3 OH273121 2.517 9.422 10.701 0.0382 -0.1746 0.4832 5516TIP3 H173122 2.568 9.450 10.777 -1.1720 1.5735 0.7195 5516TIP3 H273123 2.427 9.421 10.732 -0.5172 0.8402 -0.9603 5517TIP3 OH273124 2.302 0.610 12.844 -0.0054 -0.2941 0.5613 5517TIP3 H173125 2.345 0.693 12.862 -1.9491 0.6459 1.1201 5517TIP3 H273126 2.295 0.568 12.930 0.8182 -0.9860 0.3051 5518TIP3 OH273127 10.924 1.636 10.460 -0.1234 0.1094 -0.3183 5518TIP3 H173128 10.903 1.723 10.494 0.6152 0.2299 -0.1717 5518TIP3 H273129 11.016 1.623 10.480 -0.5310 -1.2587 0.8535 5519TIP3 OH273130 0.326 5.014 0.694 -0.3245 -0.4754 0.4806 5519TIP3 H173131 0.260 5.073 0.730 0.3862 0.8394 -0.3047 5519TIP3 H273132 0.337 5.042 0.603 2.8599 0.8540 1.1326 5520TIP3 OH273133 5.949 11.194 8.906 0.5807 -0.3329 -0.4548 5520TIP3 H173134 5.898 11.116 8.883 1.6909 -1.1962 -0.0979 5520TIP3 H273135 6.036 11.176 8.872 1.3838 -0.1608 1.3872 5521TIP3 OH273136 6.046 7.398 0.880 0.3234 -0.3496 -0.1270 5521TIP3 H173137 5.992 7.368 0.953 0.1605 -0.2539 -0.2079 5521TIP3 H273138 6.042 7.493 0.883 0.5330 -0.3425 -0.0999 5522TIP3 OH273139 3.552 11.737 2.666 0.5661 -0.8085 0.8073 5522TIP3 H173140 3.481 11.682 2.700 0.3574 -0.7032 0.5515 5522TIP3 H273141 3.595 11.682 2.600 0.0546 -0.5026 0.2054 5523TIP3 OH273142 3.115 9.486 9.367 0.0525 -0.1530 0.2236 5523TIP3 H173143 3.023 9.497 9.391 0.2989 -1.3505 1.9066 5523TIP3 H273144 3.125 9.537 9.287 -1.7196 1.1970 0.7915 5524TIP3 OH273145 6.382 2.137 10.047 -0.2328 0.1750 0.0119 5524TIP3 H173146 6.334 2.075 10.101 -0.8661 0.7294 0.0976 5524TIP3 H273147 6.381 2.219 10.097 -1.5390 0.9369 -1.1568 5525TIP3 OH273148 0.410 5.927 11.406 -0.3518 0.2179 -0.1538 5525TIP3 H173149 0.347 5.969 11.465 -0.9322 -1.1363 0.2260 5525TIP3 H273150 0.427 5.993 11.338 -0.7394 1.2868 0.7585 5526TIP3 OH273151 0.758 7.426 1.738 0.4507 0.4583 -0.1974 5526TIP3 H173152 0.678 7.380 1.713 -0.3702 1.4806 0.4704 5526TIP3 H273153 0.774 7.398 1.829 -0.8150 2.4182 0.7077 5527TIP3 OH273154 10.079 3.304 10.408 -0.1045 -0.0490 -0.0286 5527TIP3 H173155 10.095 3.315 10.501 -1.5890 1.3560 0.1088 5527TIP3 H273156 10.090 3.210 10.392 -0.1643 -0.3519 1.6110 5528TIP3 OH273157 0.016 10.195 10.327 -0.3095 -0.2300 -0.6343 5528TIP3 H173158 -0.011 10.173 10.416 1.9315 0.8553 0.4100 5528TIP3 H273159 0.080 10.128 10.304 1.7955 1.4320 0.0582 5529TIP3 OH273160 2.739 2.740 4.909 0.0353 0.0064 0.5657 5529TIP3 H173161 2.689 2.717 4.831 0.3702 -1.5152 0.7681 5529TIP3 H273162 2.806 2.801 4.877 0.2648 -0.7071 -0.3932 5530TIP3 OH273163 3.979 10.685 4.300 0.1971 -0.1619 0.3780 5530TIP3 H173164 3.969 10.747 4.372 0.5010 -0.0929 0.3607 5530TIP3 H273165 3.909 10.622 4.314 -0.0200 0.0987 0.4819 5531TIP3 OH273166 9.425 6.203 3.452 -0.8037 -0.3215 -0.1317 5531TIP3 H173167 9.430 6.185 3.358 1.2454 -0.9639 0.0698 5531TIP3 H273168 9.391 6.122 3.490 -2.0970 0.0978 -0.3202 5532TIP3 OH273169 6.536 2.376 0.248 0.7604 -0.4361 0.0004 5532TIP3 H173170 6.571 2.445 0.191 1.4079 -0.1222 0.7573 5532TIP3 H273171 6.578 2.296 0.216 1.4895 -0.1928 0.3343 5533TIP3 OH273172 5.077 2.301 3.317 -0.3743 0.6267 -0.0501 5533TIP3 H173173 4.997 2.254 3.294 -3.2206 4.0691 1.6669 5533TIP3 H273174 5.101 2.348 3.237 -0.7382 0.4239 -0.2813 5534TIP3 OH273175 6.592 10.327 1.728 -0.6348 -0.4221 0.0806 5534TIP3 H173176 6.519 10.334 1.789 -1.4803 0.1687 -0.9685 5534TIP3 H273177 6.600 10.234 1.710 -0.3310 -0.6075 1.1307 5535TIP3 OH273178 3.870 5.914 9.330 -0.4132 0.1543 -0.1169 5535TIP3 H173179 3.918 5.932 9.411 -0.3589 -2.0076 0.3893 5535TIP3 H273180 3.809 5.988 9.321 -0.4719 0.4173 1.9347 5536TIP3 OH273181 7.758 1.179 1.801 -0.3200 0.0159 -0.3767 5536TIP3 H173182 7.687 1.128 1.761 -1.7939 1.1429 0.7164 5536TIP3 H273183 7.720 1.265 1.817 1.2991 0.6503 0.2837 5537TIP3 OH273184 0.536 2.593 0.842 -0.4188 0.2397 -0.6548 5537TIP3 H173185 0.442 2.588 0.824 -0.8718 0.1979 1.4820 5537TIP3 H273186 0.555 2.515 0.894 0.4550 1.0454 0.2851 5538TIP3 OH273187 0.010 3.641 2.161 0.0022 0.2202 0.2131 5538TIP3 H173188 -0.001 3.729 2.125 -2.8890 -0.1236 0.0819 5538TIP3 H273189 -0.008 3.583 2.087 -2.9301 -0.4557 1.3211 5539TIP3 OH273190 2.022 7.193 2.909 -0.0172 -0.1303 -0.5622 5539TIP3 H173191 1.992 7.281 2.934 -1.8123 -0.6569 -0.7463 5539TIP3 H273192 2.065 7.206 2.825 1.7385 0.8859 0.4263 5540TIP3 OH273193 4.400 3.954 1.732 -0.5639 -0.4159 0.8082 5540TIP3 H173194 4.437 3.866 1.726 -0.3847 -0.3533 1.0144 5540TIP3 H273195 4.313 3.941 1.771 -0.8372 -0.5815 0.1661 5541TIP3 OH273196 0.606 7.346 8.654 0.6235 -0.1896 -0.1751 5541TIP3 H173197 0.619 7.360 8.560 1.9805 0.0264 0.0216 5541TIP3 H273198 0.533 7.284 8.659 -1.9143 2.4776 -1.2339 5542TIP3 OH273199 7.444 10.022 11.730 -0.3341 -0.1241 0.1297 5542TIP3 H173200 7.463 9.929 11.718 3.1244 0.5427 -0.5144 5542TIP3 H273201 7.396 10.047 11.651 0.9370 -0.8636 -0.9099 5543TIP3 OH273202 2.600 2.987 8.554 -0.0594 0.4159 0.3575 5543TIP3 H173203 2.577 3.049 8.623 -0.0962 -0.5597 1.2453 5543TIP3 H273204 2.655 3.038 8.494 -1.1668 1.6602 0.3500 5544TIP3 OH273205 7.902 2.553 1.315 -0.1082 -0.1155 0.6777 5544TIP3 H173206 7.878 2.467 1.281 -2.4383 -0.3935 2.7120 5544TIP3 H273207 7.880 2.614 1.245 -0.5911 -0.9822 0.0522 5545TIP3 OH273208 6.005 11.330 1.907 -0.6244 -0.0629 -0.3925 5545TIP3 H173209 5.946 11.318 1.982 -0.3102 1.8125 0.2080 5545TIP3 H273210 5.947 11.340 1.832 -1.1413 1.7554 0.1911 5546TIP3 OH273211 -0.027 4.694 9.732 0.2621 -0.6980 -0.0857 5546TIP3 H173212 0.012 4.627 9.789 0.4353 0.7832 1.6444 5546TIP3 H273213 0.022 4.688 9.650 3.3329 0.1523 1.5128 5547TIP3 OH273214 7.606 2.885 2.443 -0.4971 -0.0758 -0.1331 5547TIP3 H173215 7.555 2.863 2.365 -0.3376 0.3709 -0.3653 5547TIP3 H273216 7.561 2.962 2.480 0.3880 0.7511 -0.7215 5548TIP3 OH273217 10.506 4.707 11.455 -0.0369 0.0904 0.0544 5548TIP3 H173218 10.592 4.670 11.477 -0.9075 -1.8381 0.3809 5548TIP3 H273219 10.443 4.642 11.486 -1.5843 0.7691 -1.5222 5549TIP3 OH273220 3.255 9.684 0.560 0.2099 -0.3344 -0.1248 5549TIP3 H173221 3.176 9.631 0.553 -0.4600 0.6343 0.0117 5549TIP3 H273222 3.293 9.682 0.472 -0.5475 0.0833 -0.4691 5550TIP3 OH273223 4.692 5.594 3.143 0.0535 0.0066 -0.2867 5550TIP3 H173224 4.763 5.650 3.110 1.1925 -0.6212 0.9712 5550TIP3 H273225 4.670 5.632 3.228 -0.1100 -0.6464 -0.0336 5551TIP3 OH273226 6.826 2.077 3.132 0.2982 -0.5638 -0.7055 5551TIP3 H173227 6.737 2.076 3.168 -0.0233 -0.2440 -1.4739 5551TIP3 H273228 6.869 2.000 3.170 0.0308 -0.1313 0.5051 5552TIP3 OH273229 0.786 10.616 0.537 -0.2009 -0.3466 0.1999 5552TIP3 H173230 0.851 10.617 0.467 -1.0360 -0.0487 -0.5845 5552TIP3 H273231 0.827 10.564 0.607 1.1166 0.3571 -0.0291 5553TIP3 OH273232 3.283 4.950 9.853 0.1306 -0.3698 0.0950 5553TIP3 H173233 3.281 4.863 9.893 -0.9440 0.0083 0.9098 5553TIP3 H273234 3.203 4.993 9.883 -0.0631 0.4107 -1.4467 5554TIP3 OH273235 4.868 6.023 12.660 0.3154 0.2963 -0.1843 5554TIP3 H173236 4.828 6.053 12.578 -0.0362 1.4865 0.3997 5554TIP3 H273237 4.927 6.094 12.685 -0.8485 0.7433 1.4591 5555TIP3 OH273238 7.566 7.715 11.397 -0.2371 0.0806 -0.5828 5555TIP3 H173239 7.578 7.665 11.316 0.0611 0.2008 -0.6137 5555TIP3 H273240 7.537 7.802 11.367 1.1830 0.5597 -0.6437 5556TIP3 OH273241 5.565 11.883 9.961 0.2276 -0.0690 0.1902 5556TIP3 H173242 5.496 11.817 9.952 0.4785 -0.3472 0.2912 5556TIP3 H273243 5.587 11.882 10.054 0.4583 -0.0793 0.1379 5557TIP3 OH273244 5.692 2.313 9.801 -0.2742 0.1387 0.2084 5557TIP3 H173245 5.706 2.388 9.743 0.0993 0.3300 0.5467 5557TIP3 H273246 5.748 2.329 9.877 0.7356 -1.0771 -0.2462 5558TIP3 OH273247 7.020 1.550 2.048 -0.3966 -0.4055 0.0536 5558TIP3 H173248 7.111 1.548 2.017 0.2372 -1.6700 1.8692 5558TIP3 H273249 6.970 1.582 1.972 1.7024 1.7464 -0.5312 5559TIP3 OH273250 2.030 1.060 10.204 -0.0426 0.6163 -0.1230 5559TIP3 H173251 2.071 1.039 10.287 1.3255 -1.1837 -1.1894 5559TIP3 H273252 1.971 1.133 10.224 -0.5747 -0.4517 2.6112 5560TIP3 OH273253 0.250 0.375 12.633 0.2261 -0.2486 -0.1779 5560TIP3 H173254 0.255 0.463 12.671 -1.4143 -0.2275 0.0913 5560TIP3 H273255 0.341 0.348 12.622 0.7925 0.5664 1.8878 5561TIP3 OH273256 10.697 2.327 8.888 0.2531 0.5062 0.5429 5561TIP3 H173257 10.778 2.378 8.888 0.3861 0.2912 1.0175 5561TIP3 H273258 10.709 2.261 8.956 -1.0586 1.6383 1.9510 5562TIP3 OH273259 2.699 8.816 2.817 -0.3634 -0.4711 0.6844 5562TIP3 H173260 2.792 8.832 2.806 -1.1853 4.5752 -1.8953 5562TIP3 H273261 2.677 8.752 2.749 0.8740 0.1515 -0.3372 5563TIP3 OH273262 5.618 9.592 9.508 -0.5980 0.1881 0.4258 5563TIP3 H173263 5.605 9.535 9.433 -4.5306 0.9011 0.3654 5563TIP3 H273264 5.606 9.681 9.473 1.2025 0.8234 1.2946 5564TIP3 OH273265 5.967 0.842 11.325 -0.1308 0.4261 0.6753 5564TIP3 H173266 5.994 0.920 11.278 0.9574 0.4177 1.2745 5564TIP3 H273267 5.978 0.771 11.262 -1.3634 0.7656 0.0470 5565TIP3 OH273268 0.266 8.828 10.902 0.5658 -0.0206 0.0912 5565TIP3 H173269 0.277 8.868 10.988 0.4214 2.6350 -1.0145 5565TIP3 H273270 0.171 8.821 10.891 0.5889 -1.5365 0.5854 5566TIP3 OH273271 4.303 9.534 9.548 0.3926 -0.5805 -0.3873 5566TIP3 H173272 4.220 9.575 9.524 -0.2386 -0.1374 2.2712 5566TIP3 H273273 4.369 9.584 9.500 -0.6853 0.8776 -0.4118 5567TIP3 OH273274 7.231 3.820 4.126 0.0831 0.2238 0.0337 5567TIP3 H173275 7.223 3.771 4.045 1.4048 -1.2726 0.7356 5567TIP3 H273276 7.297 3.886 4.108 -0.4540 0.6430 -0.4243 5568TIP3 OH273277 11.571 3.936 3.568 0.5954 -0.2118 -0.1187 5568TIP3 H173278 11.536 4.002 3.509 0.4097 -0.0314 0.1905 5568TIP3 H273279 11.659 3.967 3.589 0.1728 0.4338 0.7674 5569TIP3 OH273280 5.810 9.771 3.483 0.2159 0.0877 0.4459 5569TIP3 H173281 5.863 9.746 3.558 1.7259 -1.0829 -0.9325 5569TIP3 H273282 5.779 9.688 3.446 2.1072 0.3580 -1.9917 5570TIP3 OH273283 7.631 9.465 12.613 0.5780 0.2874 0.0605 5570TIP3 H173284 7.542 9.444 12.584 0.7961 -0.3557 -0.1474 5570TIP3 H273285 7.667 9.382 12.645 1.1674 0.5063 -0.0196 5571TIP3 OH273286 11.237 11.144 12.355 0.1686 0.7063 -0.3756 5571TIP3 H173287 11.245 11.055 12.321 0.4115 1.1896 -1.6325 5571TIP3 H273288 11.165 11.182 12.305 -0.4691 0.9657 0.7299 5572TIP3 OH273289 7.536 11.084 10.453 -0.4786 0.0025 0.6883 5572TIP3 H173290 7.569 11.005 10.497 0.2021 -0.1222 -0.0242 5572TIP3 H273291 7.606 11.108 10.392 -1.2077 0.4404 0.0136 5573TIP3 OH273292 2.497 8.466 1.507 0.4701 -0.5237 -0.1434 5573TIP3 H173293 2.526 8.543 1.556 0.2252 0.0474 -0.8762 5573TIP3 H273294 2.411 8.489 1.473 0.1210 -1.3591 0.1322 5574TIP3 OH273295 0.275 0.121 1.573 0.0762 0.4375 0.1821 5574TIP3 H173296 0.358 0.074 1.559 -0.0848 0.4304 -0.8474 5574TIP3 H273297 0.285 0.202 1.523 -1.1933 -0.3607 -1.4797 5575TIP3 OH273298 8.910 9.828 1.973 0.2502 -0.6627 -0.0619 5575TIP3 H173299 8.920 9.762 1.904 1.5921 -1.8979 1.2384 5575TIP3 H273300 8.859 9.785 2.041 -1.2641 0.6215 -0.3408 5576TIP3 OH273301 1.102 4.081 10.716 0.4853 -0.0574 -0.0333 5576TIP3 H173302 1.159 4.009 10.742 -0.2240 -0.8117 -0.5210 5576TIP3 H273303 1.156 4.136 10.660 0.6920 -0.8624 -0.6398 5577TIP3 OH273304 11.751 4.495 0.624 0.1907 0.4610 -0.0878 5577TIP3 H173305 11.665 4.534 0.640 0.9010 1.9240 0.3120 5577TIP3 H273306 11.761 4.430 0.693 -0.4367 0.5447 0.0935 5578TIP3 OH273307 3.474 11.748 0.789 -0.4973 -0.7594 -0.3822 5578TIP3 H173308 3.516 11.720 0.870 2.7138 0.0549 -1.6212 5578TIP3 H273309 3.473 11.669 0.735 1.4606 -0.3512 -1.0846 5579TIP3 OH273310 3.326 6.473 3.699 -0.4456 0.4043 -0.0108 5579TIP3 H173311 3.411 6.454 3.739 -0.0305 2.3995 0.1306 5579TIP3 H273312 3.345 6.488 3.606 -1.0372 -1.5605 -0.5080 5580TIP3 OH273313 8.247 7.948 12.429 0.2123 -0.7605 -0.7188 5580TIP3 H173314 8.179 7.947 12.362 0.1315 -1.2548 -0.6352 5580TIP3 H273315 8.226 8.024 12.484 -0.8584 -1.4762 -0.1040 5581TIP3 OH273316 2.170 0.899 3.154 -0.5782 -0.7111 -0.7071 5581TIP3 H173317 2.191 0.916 3.246 -2.2676 -1.7944 -0.0750 5581TIP3 H273318 2.134 0.810 3.154 0.3883 -1.1588 -2.6002 5582TIP3 OH273319 1.833 5.639 3.058 0.0118 0.3037 -0.9488 5582TIP3 H173320 1.778 5.590 2.998 0.1165 -0.6641 -0.2729 5582TIP3 H273321 1.781 5.716 3.082 0.0769 0.8566 -2.4611 5583TIP3 OH273322 1.174 10.367 2.098 0.6669 -0.3082 0.1189 5583TIP3 H173323 1.265 10.343 2.082 0.5333 -0.1761 -0.9157 5583TIP3 H273324 1.136 10.377 2.010 -0.1355 0.4082 0.5288 5584TIP3 OH273325 2.151 5.579 9.794 -0.2200 -0.2634 -0.4532 5584TIP3 H173326 2.172 5.667 9.761 0.8415 -0.3891 -0.1593 5584TIP3 H273327 2.157 5.522 9.717 -0.3332 -0.1675 -0.5337 5585TIP3 OH273328 7.245 6.335 2.550 -0.4438 0.1951 0.2202 5585TIP3 H173329 7.237 6.388 2.629 0.3232 0.5388 0.0706 5585TIP3 H273330 7.244 6.245 2.582 -2.4497 0.2362 0.4170 5586TIP3 OH273331 5.807 11.086 1.396 0.1458 -0.3331 -0.3560 5586TIP3 H173332 5.776 11.058 1.482 -0.3949 0.0801 -0.4174 5586TIP3 H273333 5.784 11.178 1.390 2.0390 0.2046 -0.0959 5587TIP3 OH273334 9.609 0.012 9.632 0.0458 -0.0765 0.1486 5587TIP3 H173335 9.674 -0.056 9.648 -0.6660 -0.2638 2.4968 5587TIP3 H273336 9.627 0.080 9.697 0.6370 1.9976 -2.0167 5588TIP3 OH273337 0.480 3.226 3.156 -0.0503 0.3931 0.5476 5588TIP3 H173338 0.386 3.232 3.174 -0.3052 -1.5160 0.0498 5588TIP3 H273339 0.494 3.135 3.132 2.2183 0.2608 2.1239 5589TIP3 OH273340 2.545 9.589 12.678 0.0546 0.1343 0.6131 5589TIP3 H173341 2.562 9.637 12.759 1.1260 -1.1407 1.1753 5589TIP3 H273342 2.597 9.635 12.612 0.5809 0.1400 1.0175 5590TIP3 OH273343 0.114 8.247 10.573 -0.2191 -0.0674 0.6567 5590TIP3 H173344 0.018 8.252 10.575 -0.2766 1.7489 -1.8715 5590TIP3 H273345 0.136 8.248 10.480 2.3144 0.2716 1.1817 5591TIP3 OH273346 0.700 2.602 3.006 1.1070 -0.1494 0.8479 5591TIP3 H173347 0.695 2.581 2.912 1.0221 2.3270 0.2140 5591TIP3 H273348 0.762 2.539 3.042 0.4753 -1.7178 -0.6879 5592TIP3 OH273349 6.520 9.876 9.334 -0.7416 -0.8608 0.6925 5592TIP3 H173350 6.506 9.971 9.337 0.7438 -0.4729 -1.7847 5592TIP3 H273351 6.440 9.839 9.372 -2.2260 1.3458 -0.0598 5593TIP3 OH273352 8.311 1.278 12.225 -0.1200 -0.6793 0.1112 5593TIP3 H173353 8.317 1.305 12.133 -0.8808 -1.0646 -0.0602 5593TIP3 H273354 8.218 1.263 12.240 0.0242 -0.8558 0.8808 5594TIP3 OH273355 8.009 3.551 1.424 -0.3874 0.3863 -0.5859 5594TIP3 H173356 8.020 3.549 1.330 0.7564 -2.2713 -0.4695 5594TIP3 H273357 7.916 3.572 1.437 -1.7713 -3.5186 -2.5352 5595TIP3 OH273358 4.432 2.578 3.226 0.4812 -0.6170 0.5248 5595TIP3 H173359 4.512 2.629 3.230 -0.0428 0.4058 -0.9092 5595TIP3 H273360 4.422 2.556 3.133 -2.1904 1.5572 0.1395 5596TIP3 OH273361 3.991 5.426 11.560 -0.5694 -0.0290 -0.4733 5596TIP3 H173362 4.044 5.453 11.486 1.8516 3.2293 2.1233 5596TIP3 H273363 4.038 5.351 11.598 1.0200 1.3849 0.4696 5597TIP3 OH273364 4.172 11.204 11.962 -0.8547 0.1891 0.5551 5597TIP3 H173365 4.266 11.225 11.964 -0.6521 -0.5989 0.0164 5597TIP3 H273366 4.159 11.150 12.039 -0.3753 -1.5293 -0.5093 5598TIP3 OH273367 9.549 10.979 0.657 0.5739 0.0904 0.1841 5598TIP3 H173368 9.625 11.001 0.711 -0.9345 -1.8167 3.3788 5598TIP3 H273369 9.476 11.027 0.696 -0.4590 -0.6568 -0.7475 5599TIP3 OH273370 8.609 4.554 2.028 0.3371 -0.3400 -0.3226 5599TIP3 H173371 8.671 4.529 2.096 1.0685 -0.9902 -1.2100 5599TIP3 H273372 8.527 4.512 2.054 0.1190 0.8751 1.0829 5600TIP3 OH273373 8.916 9.836 0.180 -0.4683 -0.1048 -0.5529 5600TIP3 H173374 8.975 9.847 0.105 1.2172 0.4330 0.7760 5600TIP3 H273375 8.872 9.920 0.189 -0.7799 -0.2158 -1.0028 5601TIP3 OH273376 1.264 7.404 1.376 -0.6198 -0.0742 0.4127 5601TIP3 H173377 1.206 7.422 1.302 -0.5984 1.3004 0.7121 5601TIP3 H273378 1.345 7.373 1.336 -0.4155 1.1824 -0.1956 5602TIP3 OH273379 10.750 5.082 2.384 0.4425 0.3367 -0.1214 5602TIP3 H173380 10.761 5.069 2.478 0.5789 1.0058 -0.0380 5602TIP3 H273381 10.665 5.126 2.376 -0.1542 -0.8393 -0.4131 5603TIP3 OH273382 5.652 7.598 1.588 0.2639 -0.6532 0.2769 5603TIP3 H173383 5.632 7.579 1.680 1.0852 -0.7569 0.4367 5603TIP3 H273384 5.567 7.592 1.544 -0.1278 -0.6766 1.0126 5604TIP3 OH273385 10.689 5.424 3.003 0.7247 0.2847 0.0643 5604TIP3 H173386 10.647 5.379 3.076 1.1756 0.7426 0.6224 5604TIP3 H273387 10.634 5.406 2.928 1.2470 -1.7388 0.1229 5605TIP3 OH273388 6.546 5.355 11.336 -0.3009 -0.2132 0.0191 5605TIP3 H173389 6.537 5.338 11.243 -0.7080 -0.6998 0.1429 5605TIP3 H273390 6.457 5.374 11.366 -0.3870 -1.3840 0.5585 5606TIP3 OH273391 6.562 6.340 12.595 -0.2752 -0.0811 0.5029 5606TIP3 H173392 6.620 6.355 12.520 -1.8728 -0.1041 -0.7948 5606TIP3 H273393 6.494 6.406 12.586 -0.7084 -0.3317 1.7441 5607TIP3 OH273394 6.263 3.981 10.140 -0.0735 -0.1969 -0.3151 5607TIP3 H173395 6.207 4.057 10.157 -2.2081 -1.6158 -0.6684 5607TIP3 H273396 6.351 4.011 10.165 -0.6959 2.5717 -1.0259 5608TIP3 OH273397 10.660 0.464 4.161 -0.5613 0.2237 0.5752 5608TIP3 H173398 10.748 0.465 4.198 -0.0979 1.3871 -0.4409 5608TIP3 H273399 10.661 0.393 4.097 -0.2475 0.4407 0.3366 5609TIP3 OH273400 1.491 0.785 12.308 -0.3186 0.1472 0.1365 5609TIP3 H173401 1.470 0.777 12.401 1.4422 -1.5856 0.4470 5609TIP3 H273402 1.547 0.710 12.289 -1.2801 -0.0098 -2.5469 5610TIP3 OH273403 11.224 7.904 3.724 1.4142 -0.4441 0.1751 5610TIP3 H173404 11.221 7.908 3.629 2.5729 3.0911 0.1654 5610TIP3 H273405 11.133 7.887 3.750 0.7692 0.2450 -1.5185 5611TIP3 OH273406 3.952 11.817 12.348 0.5235 -0.1975 0.6172 5611TIP3 H173407 3.967 11.901 12.305 -1.6855 0.3071 0.6704 5611TIP3 H273408 3.934 11.839 12.439 -0.3786 -0.6716 0.5684 5612TIP3 OH273409 7.273 10.416 8.698 0.2436 -0.1664 0.9395 5612TIP3 H173410 7.259 10.359 8.622 1.5079 -0.0443 0.5887 5612TIP3 H273411 7.304 10.358 8.767 0.8563 -0.0337 0.7906 5613TIP3 OH273412 3.970 4.686 12.095 -0.4967 0.3724 0.1372 5613TIP3 H173413 3.957 4.703 12.002 -2.0908 0.4679 0.3641 5613TIP3 H273414 4.053 4.638 12.099 -0.0247 1.0292 -1.2520 5614TIP3 OH273415 2.704 10.232 10.265 0.1140 -0.0014 0.1493 5614TIP3 H173416 2.788 10.202 10.230 -1.0238 -2.7408 -0.4974 5614TIP3 H273417 2.688 10.174 10.340 -1.4133 0.1000 -0.0726 5615TIP3 OH273418 0.128 1.286 11.177 0.2945 0.0495 0.7617 5615TIP3 H173419 0.163 1.300 11.265 1.0868 -1.7380 0.7813 5615TIP3 H273420 0.179 1.344 11.121 -0.1735 1.1590 1.4584 5616TIP3 OH273421 11.652 4.262 1.947 -0.6112 0.2699 0.7466 5616TIP3 H173422 11.666 4.261 1.852 -2.0197 1.4602 0.4840 5616TIP3 H273423 11.610 4.178 1.966 -0.4387 0.0770 0.2949 5617TIP3 OH273424 6.266 5.372 4.102 0.6182 -0.7399 0.5166 5617TIP3 H173425 6.238 5.391 4.191 -1.9799 2.9964 -0.8290 5617TIP3 H273426 6.357 5.401 4.098 0.1807 0.8692 1.5317 5618TIP3 OH273427 4.570 3.916 10.311 0.0700 0.5415 -0.1019 5618TIP3 H173428 4.602 3.992 10.263 0.2159 0.6916 0.2302 5618TIP3 H273429 4.536 3.952 10.393 1.1302 0.1472 0.5398 5619TIP3 OH273430 8.125 2.029 11.553 -0.3681 -0.6606 0.1859 5619TIP3 H173431 8.165 2.029 11.640 -2.8807 1.1734 1.4649 5619TIP3 H273432 8.149 2.115 11.516 -0.6906 -0.7585 -0.2606 5620TIP3 OH273433 2.683 8.069 0.172 -0.4494 -0.8974 0.4252 5620TIP3 H173434 2.693 7.988 0.124 -1.7966 -0.1519 -1.1924 5620TIP3 H273435 2.685 8.138 0.105 -0.2250 0.3528 1.6586 5621TIP3 OH273436 4.049 11.400 2.733 0.1927 0.0798 -0.0227 5621TIP3 H173437 3.963 11.403 2.690 -0.2792 2.5404 0.9561 5621TIP3 H273438 4.063 11.307 2.751 -1.0784 -0.6603 -2.4689 5622TIP3 OH273439 1.195 0.440 9.698 -0.3893 -0.1175 -0.1986 5622TIP3 H173440 1.217 0.351 9.727 0.5253 -0.0679 -0.7203 5622TIP3 H273441 1.170 0.485 9.779 1.5789 -0.1430 0.4931 5623TIP3 OH273442 8.901 3.665 1.414 0.4427 -0.0736 0.2383 5623TIP3 H173443 8.834 3.597 1.419 -0.3286 0.6386 -0.2058 5623TIP3 H273444 8.946 3.661 1.499 0.3090 -1.0254 0.2730 5624TIP3 OH273445 10.580 3.189 4.045 -0.0872 -0.0846 0.1269 5624TIP3 H173446 10.588 3.276 4.086 1.1057 -0.6181 1.0935 5624TIP3 H273447 10.556 3.131 4.117 -0.4334 -0.6350 -0.4317 5625TIP3 OH273448 5.532 10.592 8.807 0.0557 -0.1841 0.2298 5625TIP3 H173449 5.560 10.523 8.746 -1.1890 -0.1725 -0.3918 5625TIP3 H273450 5.495 10.544 8.881 -0.0211 -0.1968 0.1841 5626TIP3 OH273451 2.537 4.218 10.549 0.1279 -0.0090 0.1394 5626TIP3 H173452 2.543 4.309 10.519 3.9531 -0.0301 0.2704 5626TIP3 H273453 2.519 4.167 10.470 0.6910 0.6660 -0.4397 5627TIP3 OH273454 3.535 10.587 3.655 0.5164 -0.5670 0.2337 5627TIP3 H173455 3.526 10.493 3.670 -1.3820 -0.2415 1.6930 5627TIP3 H273456 3.629 10.604 3.659 1.0276 -2.5928 -1.6758 5628TIP3 OH273457 9.388 2.316 2.552 -0.2551 0.1515 -0.6539 5628TIP3 H173458 9.482 2.333 2.546 -0.1534 0.2771 0.8442 5628TIP3 H273459 9.348 2.403 2.555 -0.4735 0.1026 -1.7110 5629TIP3 OH273460 1.018 4.310 12.550 -0.1486 0.0539 0.1249 5629TIP3 H173461 1.108 4.345 12.547 -0.3113 0.4383 -0.9712 5629TIP3 H273462 1.026 4.228 12.599 0.4870 0.9231 1.5559 5630TIP3 OH273463 3.527 4.318 12.495 0.3474 -0.2231 1.0137 5630TIP3 H173464 3.445 4.364 12.479 0.1233 -0.4435 1.5002 5630TIP3 H273465 3.590 4.387 12.515 0.3180 -0.0449 0.4992 5631TIP3 OH273466 1.002 1.734 11.894 -0.3904 -0.0999 -0.8028 5631TIP3 H173467 1.061 1.791 11.844 1.0636 1.1694 2.1282 5631TIP3 H273468 1.046 1.649 11.894 1.2764 0.6787 0.8238 5632TIP3 OH273469 10.974 7.335 4.841 0.1167 0.1810 0.2018 5632TIP3 H173470 10.897 7.298 4.884 0.9593 -0.8156 0.9032 5632TIP3 H273471 10.955 7.327 4.748 -1.2083 1.2326 0.3530 5633TIP3 OH273472 4.498 8.694 11.355 0.3526 0.3720 -0.1598 5633TIP3 H173473 4.437 8.741 11.412 -0.1916 -1.0581 0.4736 5633TIP3 H273474 4.500 8.746 11.274 -2.8876 -0.3074 -0.7933 5634TIP3 OH273475 7.408 8.982 10.925 0.5199 0.5521 0.0256 5634TIP3 H173476 7.420 8.894 10.960 -1.3375 0.3916 0.3438 5634TIP3 H273477 7.379 9.034 10.999 -1.4867 0.6669 -0.7758 5635TIP3 OH273478 6.939 10.021 3.494 -0.0487 -0.6107 -0.4244 5635TIP3 H173479 6.956 10.114 3.482 0.7994 -0.8825 -1.5152 5635TIP3 H273480 6.868 10.001 3.434 1.3370 -1.1136 -1.9628 5636TIP3 OH273481 6.752 1.367 12.492 0.0176 -0.3612 0.3532 5636TIP3 H173482 6.814 1.356 12.564 0.2426 1.1223 0.4211 5636TIP3 H273483 6.721 1.458 12.501 1.5215 0.5555 -2.5338 5637TIP3 OH273484 1.339 7.624 3.237 -0.0229 0.6668 -0.2022 5637TIP3 H173485 1.376 7.558 3.296 0.2786 0.9967 -0.0216 5637TIP3 H273486 1.289 7.573 3.173 -1.6688 0.3807 1.2357 5638TIP3 OH273487 4.177 6.618 8.180 -0.3032 0.2205 0.4631 5638TIP3 H173488 4.166 6.694 8.238 -0.6912 0.4120 0.1441 5638TIP3 H273489 4.157 6.652 8.093 -2.5197 -0.6866 0.5304 5639TIP3 OH273490 4.630 7.148 2.880 0.0762 -0.2236 -0.0438 5639TIP3 H173491 4.668 7.181 2.961 -1.3248 0.5785 0.3190 5639TIP3 H273492 4.653 7.213 2.814 0.4197 -0.4023 -0.1042 5640TIP3 OH273493 6.464 6.741 1.853 -0.3270 0.5470 0.1189 5640TIP3 H173494 6.441 6.650 1.870 -0.5975 0.3200 -1.2732 5640TIP3 H273495 6.550 6.737 1.811 -1.1491 0.7158 -1.7211 5641TIP3 OH273496 0.252 0.986 2.373 0.0713 -0.4010 -0.0404 5641TIP3 H173497 0.269 1.070 2.416 -0.2742 0.0929 -0.8169 5641TIP3 H273498 0.322 0.978 2.308 -0.4909 -0.1667 -0.7032 5642TIP3 OH273499 7.327 8.217 4.280 0.2655 0.0677 0.7798 5642TIP3 H173500 7.266 8.143 4.279 -1.9021 1.6586 -1.7957 5642TIP3 H273501 7.410 8.180 4.252 -1.1897 -1.2760 -2.3323 5643TIP3 OH273502 6.415 0.744 12.257 0.1304 -0.0119 -0.3368 5643TIP3 H173503 6.471 0.673 12.229 1.3965 1.0232 -0.5259 5643TIP3 H273504 6.419 0.808 12.186 -1.3094 0.0953 -0.3593 5644TIP3 OH273505 0.999 6.721 12.279 -0.3078 0.0634 0.0367 5644TIP3 H173506 1.006 6.779 12.355 -0.6174 1.3423 -0.8869 5644TIP3 H273507 1.089 6.711 12.247 -0.3481 0.6728 -0.2687 5645TIP3 OH273508 6.013 2.394 4.273 -0.1790 -0.3410 -0.4754 5645TIP3 H173509 6.002 2.485 4.244 -0.0495 0.4135 1.6736 5645TIP3 H273510 6.102 2.390 4.306 -0.5024 -0.9863 0.3369 5646TIP3 OH273511 8.584 2.683 9.846 -0.0355 -0.2146 -0.2533 5646TIP3 H173512 8.521 2.614 9.866 -0.2132 0.3244 1.1438 5646TIP3 H273513 8.567 2.706 9.754 -0.4457 -1.5216 -0.5184 5647TIP3 OH273514 5.220 1.467 10.884 -0.9779 -0.0289 0.0445 5647TIP3 H173515 5.160 1.424 10.944 -1.4638 1.1778 0.4658 5647TIP3 H273516 5.189 1.442 10.797 -1.3513 -0.3876 0.2772 5648TIP3 OH273517 11.857 7.866 12.497 -0.6637 -0.5243 0.2856 5648TIP3 H173518 11.852 7.783 12.451 -1.8693 0.0303 -0.6386 5648TIP3 H273519 11.886 7.843 12.586 -0.1215 -1.8064 -0.1981 5649TIP3 OH273520 2.407 5.140 9.391 0.4090 -0.6523 0.6375 5649TIP3 H173521 2.449 5.169 9.310 -1.7229 1.8935 0.3028 5649TIP3 H273522 2.334 5.086 9.362 -0.8541 0.9332 0.7287 5650TIP3 OH273523 4.149 8.864 3.006 0.3314 -0.3568 -0.8188 5650TIP3 H173524 4.162 8.925 2.934 0.1396 1.5002 0.6222 5650TIP3 H273525 4.223 8.879 3.064 -1.0986 0.5523 0.8923 5651TIP3 OH273526 1.250 11.749 12.289 0.6372 -0.1453 0.1942 5651TIP3 H173527 1.271 11.667 12.244 -0.7153 -0.8552 0.7830 5651TIP3 H273528 1.165 11.775 12.252 0.2769 0.1147 1.1747 5652TIP3 OH273529 2.297 4.002 2.125 -0.9624 0.3863 0.0813 5652TIP3 H173530 2.362 3.983 2.193 -0.3302 -0.1491 -0.6601 5652TIP3 H273531 2.250 4.079 2.158 -0.1523 0.6021 0.7644 5653TIP3 OH273532 11.366 6.147 8.228 -0.0321 -0.0359 -0.7273 5653TIP3 H173533 11.316 6.223 8.199 0.3776 0.6909 0.3834 5653TIP3 H273534 11.455 6.164 8.199 0.0082 -0.2118 -0.7063 5654TIP3 OH273535 11.257 8.622 12.650 0.0275 -0.0391 0.7731 5654TIP3 H173536 11.162 8.619 12.637 0.2654 1.7940 -2.3451 5654TIP3 H273537 11.284 8.530 12.645 -1.3767 -0.4284 -0.7765 5655TIP3 OH273538 0.938 4.442 7.715 0.3169 0.3151 -0.6917 5655TIP3 H173539 0.914 4.351 7.699 0.2858 0.5402 -2.0756 5655TIP3 H273540 0.855 4.490 7.709 0.5286 0.6019 -1.4430 5656TIP3 OH273541 3.070 8.738 1.146 -0.2114 0.1862 -0.2124 5656TIP3 H173542 3.033 8.700 1.226 1.6939 -0.8985 0.2221 5656TIP3 H273543 3.081 8.663 1.087 1.8900 0.2916 -0.0390 5657TIP3 OH273544 10.955 10.721 12.824 -0.0085 -0.4637 0.6881 5657TIP3 H173545 10.884 10.663 12.797 0.2994 -0.2891 -0.5575 5657TIP3 H273546 11.025 10.662 12.851 0.9266 -0.7708 -2.1682 5658TIP3 OH273547 0.520 0.098 4.012 -0.2464 -0.4436 0.2094 5658TIP3 H173548 0.567 0.049 3.944 -0.1472 -0.1353 0.0516 5658TIP3 H273549 0.586 0.157 4.049 -0.7233 0.7338 -0.7172 5659TIP3 OH273550 11.028 -0.024 11.143 -0.4147 0.5122 -0.3084 5659TIP3 H173551 11.035 0.069 11.124 0.7091 0.3980 -0.5145 5659TIP3 H273552 11.104 -0.043 11.198 0.1206 -0.5490 -1.3718 5660TIP3 OH273553 1.864 9.819 12.862 1.0861 0.7569 -0.4282 5660TIP3 H173554 1.906 9.753 12.807 1.8689 2.0124 -1.3641 5660TIP3 H273555 1.933 9.852 12.919 0.4902 0.1405 0.6962 5661TIP3 OH273556 8.476 2.280 3.303 -0.3806 0.0537 0.0070 5661TIP3 H173557 8.438 2.196 3.331 -0.3339 -0.1131 -0.4129 5661TIP3 H273558 8.401 2.335 3.282 -0.4036 -0.0483 -0.1803 5662TIP3 OH273559 3.119 6.545 11.150 -0.6673 0.2213 -0.0335 5662TIP3 H173560 3.138 6.536 11.243 -1.9105 1.2610 0.3521 5662TIP3 H273561 3.205 6.555 11.109 -0.0862 -0.5765 0.9429 5663TIP3 OH273562 9.882 3.435 12.668 0.6508 -0.6663 0.5625 5663TIP3 H173563 9.825 3.506 12.639 -0.0574 -1.3696 0.2148 5663TIP3 H273564 9.920 3.468 12.750 -1.5469 -0.8014 1.7374 5664TIP3 OH273565 7.789 4.178 12.013 0.2719 -0.3232 -0.2889 5664TIP3 H173566 7.863 4.183 12.073 0.0260 1.7276 -0.0828 5664TIP3 H273567 7.829 4.174 11.926 0.6121 -2.3960 -0.0997 5665TIP3 OH273568 4.778 7.715 12.807 -0.2369 -0.7908 0.4610 5665TIP3 H173569 4.759 7.798 12.762 0.8974 -0.7295 0.0760 5665TIP3 H273570 4.745 7.729 12.896 -1.1667 -0.3811 0.0676 5666TIP3 OH273571 3.683 9.759 4.015 0.1612 0.0133 0.7039 5666TIP3 H173572 3.670 9.697 4.086 -1.5097 -0.8595 -0.2977 5666TIP3 H273573 3.694 9.704 3.937 0.8061 0.9627 0.1077 5667TIP3 OH273574 2.559 6.252 1.962 -0.0164 0.1748 -0.2876 5667TIP3 H173575 2.573 6.346 1.968 1.7495 -0.1538 1.8459 5667TIP3 H273576 2.503 6.230 2.036 1.2208 -0.6767 0.4392 5668TIP3 OH273577 5.209 11.233 10.734 -0.0418 -0.1714 0.5506 5668TIP3 H173578 5.265 11.221 10.811 0.7645 0.6996 0.1182 5668TIP3 H273579 5.265 11.210 10.660 -1.2084 -2.3117 0.2518 5669TIP3 OH273580 8.961 5.607 2.723 0.6574 -0.6420 0.1189 5669TIP3 H173581 8.876 5.614 2.767 0.6567 0.5348 -0.0319 5669TIP3 H273582 8.963 5.682 2.664 1.2661 -1.3994 -0.8406 5670TIP3 OH273583 3.070 6.888 3.075 0.2104 -0.1451 -0.1545 5670TIP3 H173584 3.131 6.838 3.020 -0.2642 0.9226 -1.6997 5670TIP3 H273585 3.017 6.821 3.118 -0.4130 -1.0429 -2.1809 5671TIP3 OH273586 7.169 9.651 9.626 0.2199 -0.1406 0.5623 5671TIP3 H173587 7.078 9.621 9.617 0.1692 0.5521 -2.4652 5671TIP3 H273588 7.214 9.613 9.551 2.2882 0.1254 1.6172 5672TIP3 OH273589 1.983 1.727 8.308 0.5168 1.0854 0.0799 5672TIP3 H173590 2.040 1.740 8.384 0.2857 0.3192 0.3963 5672TIP3 H273591 1.953 1.815 8.285 2.1689 1.5611 -0.3814 5673TIP3 OH273592 9.034 6.321 8.260 -0.0518 0.5991 -0.5684 5673TIP3 H173593 9.110 6.355 8.307 -0.4432 0.2012 0.3748 5673TIP3 H273594 8.993 6.398 8.221 -0.6329 1.1900 1.1070 5674TIP3 OH273595 11.059 5.152 10.704 -0.2453 0.8892 -0.3882 5674TIP3 H173596 11.075 5.239 10.742 0.5729 0.1877 0.9479 5674TIP3 H273597 11.045 5.095 10.779 1.7283 -0.6296 -1.0691 5675TIP3 OH273598 4.047 11.891 8.675 0.1440 0.3127 0.2887 5675TIP3 H173599 3.967 11.856 8.635 -1.1533 0.7838 2.3075 5675TIP3 H273600 4.099 11.814 8.696 -0.2096 -0.0632 -0.1791 5676TIP3 OH273601 0.854 7.263 9.070 0.1256 0.2412 0.1527 5676TIP3 H173602 0.920 7.233 9.132 0.1297 1.9256 1.0177 5676TIP3 H273603 0.772 7.259 9.118 -0.0337 0.5263 -0.0973 5677TIP3 OH273604 4.813 6.370 3.563 -0.3118 -0.0263 -0.2043 5677TIP3 H173605 4.721 6.393 3.552 -0.3165 0.1289 0.1564 5677TIP3 H273606 4.812 6.284 3.606 -0.2901 -0.1252 -0.4019 5678TIP3 OH273607 8.949 1.700 2.432 0.3813 0.6126 -0.8177 5678TIP3 H173608 8.907 1.615 2.420 0.4229 0.4613 0.0071 5678TIP3 H273609 8.878 1.758 2.463 0.7711 0.3322 0.6692 5679TIP3 OH273610 6.283 3.066 10.545 0.5376 -0.8703 0.5875 5679TIP3 H173611 6.360 3.023 10.582 0.9744 0.4496 1.2842 5679TIP3 H273612 6.210 3.031 10.595 0.7039 -1.8896 0.1431 5680TIP3 OH273613 1.614 9.753 0.673 0.3736 -0.6886 0.9740 5680TIP3 H173614 1.633 9.847 0.674 0.8321 -0.7576 2.9882 5680TIP3 H273615 1.672 9.718 0.605 -0.8225 0.6346 -0.8118 5681TIP3 OH273616 1.484 8.589 8.734 -0.2709 0.2052 0.2724 5681TIP3 H173617 1.403 8.604 8.685 0.5573 0.5493 -1.0501 5681TIP3 H273618 1.547 8.651 8.695 0.6030 -0.0048 1.3210 5682TIP3 OH273619 11.142 1.950 2.498 -0.6913 -0.2491 0.2175 5682TIP3 H173620 11.081 1.989 2.435 -0.7541 1.4960 1.2838 5682TIP3 H273621 11.155 2.019 2.563 2.3958 -0.5573 0.0587 5683TIP3 OH273622 9.098 11.000 12.491 0.6381 -0.4381 -0.4092 5683TIP3 H173623 9.102 11.082 12.441 -1.8845 0.8678 1.2855 5683TIP3 H273624 9.021 10.955 12.457 -0.2376 -0.2218 1.1791 5684TIP3 OH273625 8.484 10.561 2.008 0.3233 -0.2069 -1.0949 5684TIP3 H173626 8.451 10.522 2.089 2.9208 -1.2057 -0.4275 5684TIP3 H273627 8.528 10.642 2.037 -0.4869 0.5174 -1.8196 5685TIP3 OH273628 8.718 7.219 11.601 -0.3517 -0.2095 0.8428 5685TIP3 H173629 8.722 7.314 11.593 -1.7349 -0.2051 -0.3386 5685TIP3 H273630 8.633 7.202 11.641 0.2299 -0.9261 1.7973 5686TIP3 OH273631 3.522 2.894 11.578 0.2143 0.0292 0.6109 5686TIP3 H173632 3.603 2.893 11.630 0.3245 0.7128 0.4606 5686TIP3 H273633 3.551 2.920 11.490 0.1218 -1.6803 0.0421 5687TIP3 OH273634 10.026 1.723 8.883 -0.1878 0.2443 0.2073 5687TIP3 H173635 10.002 1.633 8.905 -0.0316 0.0756 -0.3017 5687TIP3 H273636 10.004 1.731 8.791 0.0539 0.6479 0.1869 5688TIP3 OH273637 3.343 6.517 12.621 0.2491 0.0412 -0.3684 5688TIP3 H173638 3.267 6.538 12.567 1.1004 0.0464 -1.6122 5688TIP3 H273639 3.393 6.454 12.568 1.1779 0.1516 0.3519 5689TIP3 OH273640 8.128 11.842 9.857 0.3916 -0.0977 0.1142 5689TIP3 H173641 8.195 11.901 9.889 -0.4627 1.5048 -0.9157 5689TIP3 H273642 8.155 11.822 9.767 -0.3556 0.3561 -0.2199 5690TIP3 OH273643 7.807 4.377 9.487 -0.5092 -0.4901 -0.1088 5690TIP3 H173644 7.738 4.416 9.434 1.0650 0.4315 -1.6110 5690TIP3 H273645 7.888 4.394 9.437 0.5605 -3.7653 0.2141 5691TIP3 OH273646 6.891 6.712 0.747 0.1725 -0.7986 0.1094 5691TIP3 H173647 6.809 6.742 0.706 0.1592 -1.1391 -0.1146 5691TIP3 H273648 6.960 6.752 0.694 0.1550 -0.1923 0.5331 5692TIP3 OH273649 6.389 9.198 12.149 -0.3453 -0.6243 0.2127 5692TIP3 H173650 6.445 9.271 12.177 0.3488 -1.1906 0.3248 5692TIP3 H273651 6.301 9.224 12.175 -0.2008 0.4672 -0.3274 5693TIP3 OH273652 7.749 9.607 11.718 -0.8851 -0.0545 0.0051 5693TIP3 H173653 7.770 9.519 11.748 -2.7962 -0.7916 -0.7187 5693TIP3 H273654 7.807 9.622 11.643 -0.4229 -0.6020 0.2474 5694TIP3 OH273655 1.444 9.084 9.815 -0.3923 -0.6429 -0.1984 5694TIP3 H173656 1.518 9.036 9.851 -0.0575 0.1950 0.2671 5694TIP3 H273657 1.483 9.142 9.749 -0.5757 0.0673 0.3126 5695TIP3 OH273658 0.751 8.217 8.267 0.7548 0.0036 -0.2770 5695TIP3 H173659 0.704 8.300 8.275 1.1253 0.0925 1.3261 5695TIP3 H273660 0.683 8.150 8.276 0.6051 0.1184 -0.5214 5696TIP3 OH273661 6.970 0.062 3.931 0.2479 -0.3367 0.0813 5696TIP3 H173662 6.924 -0.006 3.981 -0.1826 0.2379 0.4797 5696TIP3 H273663 6.980 0.024 3.844 -0.0165 -0.9038 0.2899 5697TIP3 OH273664 3.801 3.156 0.935 0.6378 -0.6677 -0.2986 5697TIP3 H173665 3.820 3.072 0.894 -1.2482 -1.5572 0.5306 5697TIP3 H273666 3.713 3.146 0.973 -0.2372 2.1020 -1.2981 5698TIP3 OH273667 1.992 9.814 0.378 -0.0009 -0.5479 0.3478 5698TIP3 H173668 2.048 9.841 0.451 -1.6245 -0.2622 1.5248 5698TIP3 H273669 2.019 9.723 0.361 -0.6474 -1.1708 2.3744 5699TIP3 OH273670 9.587 5.845 2.342 0.2451 0.2251 -0.0242 5699TIP3 H173671 9.580 5.767 2.397 -0.7581 0.9202 0.8668 5699TIP3 H273672 9.509 5.897 2.363 0.4917 1.1092 -1.1712 5700TIP3 OH273673 8.674 10.239 0.322 -0.8275 0.7824 -0.4964 5700TIP3 H173674 8.613 10.285 0.263 -1.7096 1.1425 0.6587 5700TIP3 H273675 8.621 10.218 0.399 0.8143 2.3461 1.1818 5701TIP3 OH273676 2.563 4.504 2.500 -0.0771 0.0556 0.4400 5701TIP3 H173677 2.617 4.580 2.480 -1.8972 0.8162 -2.0788 5701TIP3 H273678 2.601 4.432 2.450 -0.7196 0.3379 -0.4808 5702TIP3 OH273679 7.407 5.628 1.988 -0.1737 -0.0950 -0.0322 5702TIP3 H173680 7.390 5.696 2.054 4.3856 0.5603 0.7778 5702TIP3 H273681 7.361 5.659 1.910 0.3660 3.1461 0.7558 5703TIP3 OH273682 9.193 3.301 2.682 -0.2847 0.6331 -0.1856 5703TIP3 H173683 9.135 3.251 2.624 -0.3674 -1.5092 1.5808 5703TIP3 H273684 9.272 3.315 2.631 -0.2469 -1.4328 -0.7704 5704TIP3 OH273685 4.456 6.942 11.540 -0.4255 -0.0570 0.1062 5704TIP3 H173686 4.388 7.001 11.506 -0.4089 0.3305 0.7316 5704TIP3 H273687 4.535 6.996 11.543 -0.1196 -0.4578 -0.4560 5705TIP3 OH273688 8.893 10.660 1.997 -0.2127 0.0797 0.7494 5705TIP3 H173689 8.924 10.577 2.034 3.3116 1.2583 0.8084 5705TIP3 H273690 8.907 10.650 1.903 -0.0439 0.4945 0.7311 5706TIP3 OH273691 2.004 10.835 0.224 0.3078 -0.3066 0.0260 5706TIP3 H173692 1.960 10.833 0.309 1.3225 -1.2895 0.5416 5706TIP3 H273693 2.097 10.824 0.244 0.9351 2.2705 -0.9995 5707TIP3 OH273694 11.666 2.435 11.176 0.3569 0.2488 -0.3764 5707TIP3 H173695 11.685 2.516 11.128 0.4358 1.0386 0.9476 5707TIP3 H273696 11.590 2.398 11.132 0.4930 0.8912 -1.1775 5708TIP3 OH273697 6.204 5.672 4.640 0.2831 -0.3664 -0.1102 5708TIP3 H173698 6.251 5.754 4.656 -0.6288 0.3276 -0.8647 5708TIP3 H273699 6.118 5.699 4.610 -0.4428 -1.6148 0.7392 5709TIP3 OH273700 8.684 10.520 11.966 -0.9462 0.3862 -0.2123 5709TIP3 H173701 8.633 10.439 11.969 1.0234 -0.9074 -0.5659 5709TIP3 H273702 8.735 10.514 11.886 0.3029 1.3236 0.4852 5710TIP3 OH273703 2.117 5.532 11.700 0.3739 -0.5915 -0.1657 5710TIP3 H173704 2.080 5.561 11.784 1.2581 -0.7805 0.3054 5710TIP3 H273705 2.211 5.546 11.710 0.4237 0.1739 -1.4436 5711TIP3 OH273706 6.164 8.429 0.446 0.0083 -0.0396 1.0749 5711TIP3 H173707 6.176 8.480 0.367 -0.1483 0.9039 1.6412 5711TIP3 H273708 6.189 8.488 0.517 1.1225 -1.1994 1.6790 5712TIP3 OH273709 5.444 1.890 1.173 0.6775 0.6901 0.1100 5712TIP3 H173710 5.354 1.899 1.204 0.7206 1.0221 0.1362 5712TIP3 H273711 5.464 1.975 1.134 1.8756 1.5489 2.4134 5713TIP3 OH273712 3.453 7.211 0.182 0.0698 -0.0045 -0.5826 5713TIP3 H173713 3.533 7.187 0.228 0.2410 -0.7778 -1.2687 5713TIP3 H273714 3.407 7.268 0.244 1.4630 1.0356 -0.4480 5714TIP3 OH273715 9.285 8.344 12.820 0.3469 0.4851 -0.1687 5714TIP3 H173716 9.221 8.407 12.787 -1.0595 -0.1568 1.1987 5714TIP3 H273717 9.233 8.280 12.868 2.0590 0.1106 1.3008 5715TIP3 OH273718 8.495 0.502 12.211 -0.4782 -0.1090 0.0072 5715TIP3 H173719 8.439 0.550 12.151 1.0987 2.5335 0.4964 5715TIP3 H273720 8.579 0.495 12.165 -0.4490 -1.8397 0.2495 5716TIP3 OH273721 11.171 4.717 7.933 0.4887 0.3319 0.0207 5716TIP3 H173722 11.230 4.769 7.880 1.5075 0.2737 1.0525 5716TIP3 H273723 11.227 4.649 7.972 -0.8808 -1.9931 -1.8019 5717TIP3 OH273724 9.970 1.004 10.496 -0.1063 0.1611 -0.4404 5717TIP3 H173725 9.899 1.016 10.433 -0.1087 0.7479 -0.3314 5717TIP3 H273726 9.931 0.951 10.566 -0.3993 0.3819 -0.4355 5718TIP3 OH273727 0.552 8.865 1.170 0.0563 0.5027 -0.1967 5718TIP3 H173728 0.589 8.894 1.253 0.9210 -0.7549 -0.1071 5718TIP3 H273729 0.620 8.809 1.132 -0.6294 0.4450 -1.3913 5719TIP3 OH273730 8.396 2.936 10.257 -0.0139 -0.2315 0.1914 5719TIP3 H173731 8.372 3.019 10.298 1.1770 0.8384 -1.1512 5719TIP3 H273732 8.462 2.899 10.315 -0.4726 -0.1932 0.7447 5720TIP3 OH273733 5.893 5.562 3.381 -0.2699 0.7483 -0.2835 5720TIP3 H173734 5.845 5.626 3.328 -0.8038 1.1435 0.6573 5720TIP3 H273735 5.837 5.547 3.457 0.5013 0.2213 0.1955 5721TIP3 OH273736 7.356 8.601 1.599 0.6743 0.0283 0.0563 5721TIP3 H173737 7.271 8.557 1.605 -0.0881 0.7867 -3.0670 5721TIP3 H273738 7.418 8.540 1.638 -1.1301 -1.0967 1.3032 5722TIP3 OH273739 0.979 6.745 9.376 -0.1300 1.0440 -0.0243 5722TIP3 H173740 0.916 6.716 9.311 -0.8504 -1.4557 1.6447 5722TIP3 H273741 0.926 6.768 9.452 0.8518 0.6713 0.7969 5723TIP3 OH273742 3.889 9.597 0.154 -0.1841 0.3680 -0.2123 5723TIP3 H173743 3.959 9.636 0.102 -0.8405 -0.3065 -1.6535 5723TIP3 H273744 3.903 9.503 0.147 0.5950 0.2425 2.1307 5724TIP3 OH273745 11.448 0.966 9.944 0.6085 -0.0265 -0.0671 5724TIP3 H173746 11.452 1.015 9.861 2.5541 0.4586 0.2661 5724TIP3 H273747 11.519 1.003 9.996 -1.9343 1.2734 2.7675 5725TIP3 OH273748 10.111 9.333 0.834 -0.0474 0.0901 -0.3507 5725TIP3 H173749 10.081 9.371 0.752 1.2076 -0.6348 -1.1775 5725TIP3 H273750 10.076 9.244 0.834 -1.7944 0.7387 0.9118 5726TIP3 OH273751 11.296 3.261 1.799 -0.0032 0.3513 -0.0200 5726TIP3 H173752 11.352 3.239 1.873 0.6827 1.7324 -0.0982 5726TIP3 H273753 11.353 3.252 1.722 -0.8525 -1.6293 -0.4903 5727TIP3 OH273754 9.599 5.464 12.664 0.5714 0.5662 -0.5465 5727TIP3 H173755 9.686 5.428 12.645 0.6884 0.4067 0.2696 5727TIP3 H273756 9.605 5.495 12.754 -0.5672 -0.5282 -0.0706 5728TIP3 OH273757 2.980 10.510 8.974 -0.4677 -0.4370 -0.0272 5728TIP3 H173758 3.008 10.526 8.884 -0.9918 -1.7743 -0.4386 5728TIP3 H273759 2.973 10.415 8.981 0.1448 -0.4010 1.6132 5729TIP3 OH273760 2.705 1.508 0.902 0.1596 0.1103 0.3645 5729TIP3 H173761 2.774 1.474 0.960 0.0950 1.7744 1.4685 5729TIP3 H273762 2.753 1.544 0.827 0.5086 1.1678 1.0783 5730TIP3 OH273763 4.112 11.392 1.496 0.1605 -0.1780 0.1888 5730TIP3 H173764 4.198 11.432 1.481 0.3158 -0.1077 1.1786 5730TIP3 H273765 4.068 11.396 1.411 0.8750 0.4159 -0.1621 5731TIP3 OH273766 6.966 2.370 0.894 -0.1794 0.1610 0.2304 5731TIP3 H173767 6.937 2.297 0.839 -0.0950 0.9740 -0.9237 5731TIP3 H273768 7.039 2.334 0.945 -0.3059 -0.6215 -0.1249 5732TIP3 OH273769 9.298 8.750 3.234 0.6863 0.2294 -0.0171 5732TIP3 H173770 9.380 8.763 3.186 0.8437 -2.1352 -0.5401 5732TIP3 H273771 9.235 8.723 3.167 0.2702 -0.7717 0.7431 5733TIP3 OH273772 10.197 1.706 3.519 0.0416 -0.6091 -0.3407 5733TIP3 H173773 10.238 1.688 3.604 -0.2693 0.0392 -0.0506 5733TIP3 H273774 10.103 1.710 3.539 0.1303 2.2502 -0.2044 5734TIP3 OH273775 10.939 7.453 0.451 0.1291 -0.1865 -0.6403 5734TIP3 H173776 10.858 7.437 0.401 0.3372 -0.2539 -0.9595 5734TIP3 H273777 10.917 7.427 0.540 0.1606 -1.3843 -0.9628 5735TIP3 OH273778 0.654 5.620 11.113 0.0758 -0.2955 0.5488 5735TIP3 H173779 0.654 5.678 11.037 -2.1317 -2.3338 -1.1675 5735TIP3 H273780 0.716 5.660 11.174 1.6054 1.6988 -2.1000 5736TIP3 OH273781 3.844 6.167 9.458 0.1233 -0.1576 -0.8519 5736TIP3 H173782 3.888 6.141 9.539 -1.1647 -1.7521 -0.5930 5736TIP3 H273783 3.826 6.261 9.469 -2.0438 -0.7469 1.8007 5737TIP3 OH273784 0.288 3.838 1.262 -0.2836 -0.1764 -0.0819 5737TIP3 H173785 0.381 3.856 1.249 -0.0871 -0.2221 1.1319 5737TIP3 H273786 0.266 3.775 1.194 0.4879 0.0881 -0.5949 5738TIP3 OH273787 10.787 9.786 8.619 0.0385 -0.4230 -0.2091 5738TIP3 H173788 10.857 9.831 8.667 -1.4587 1.0827 0.6645 5738TIP3 H273789 10.819 9.782 8.529 1.3120 0.1090 0.1897 5739TIP3 OH273790 11.052 2.026 12.796 0.3280 -0.0340 -0.2446 5739TIP3 H173791 11.064 2.077 12.716 -0.0986 1.9171 0.8656 5739TIP3 H273792 11.138 2.026 12.838 0.6652 -1.4427 -0.8808 5740TIP3 OH273793 4.942 11.691 12.652 -0.1397 -0.1246 0.1827 5740TIP3 H173794 4.848 11.696 12.668 -0.1053 -2.0297 1.2809 5740TIP3 H273795 4.973 11.621 12.710 1.9044 0.2171 -0.3992 5741TIP3 OH273796 9.685 1.000 12.452 -0.3365 0.3049 -0.5375 5741TIP3 H173797 9.654 0.952 12.374 -0.1126 -0.1028 -0.3761 5741TIP3 H273798 9.765 1.043 12.423 0.5855 -1.0641 -0.1299 5742TIP3 OH273799 4.645 1.520 4.637 -0.1576 0.2274 0.4984 5742TIP3 H173800 4.732 1.484 4.654 -0.0165 0.2820 -0.0780 5742TIP3 H273801 4.586 1.446 4.649 0.2247 -0.5104 -1.7064 5743TIP3 OH273802 0.441 7.283 0.591 0.3256 -0.1062 0.2393 5743TIP3 H173803 0.370 7.347 0.580 0.0613 -0.4262 0.0587 5743TIP3 H273804 0.492 7.316 0.665 -0.4347 -0.2486 0.8515 5744TIP3 OH273805 3.440 10.922 1.687 -0.0867 -0.0017 -0.2809 5744TIP3 H173806 3.490 10.996 1.721 0.8204 -0.1744 -1.2165 5744TIP3 H273807 3.383 10.960 1.620 1.3491 -0.3194 -1.7329 5745TIP3 OH273808 2.355 10.943 10.860 -0.8443 0.8821 -0.0641 5745TIP3 H173809 2.437 10.969 10.817 -1.8109 2.1248 -1.2575 5745TIP3 H273810 2.346 10.850 10.841 0.7561 0.4884 0.9273 5746TIP3 OH273811 8.465 1.732 1.537 -0.2555 0.1758 -0.3660 5746TIP3 H173812 8.403 1.713 1.607 1.1002 1.2276 1.2113 5746TIP3 H273813 8.507 1.648 1.518 0.1529 0.0623 0.9350 5747TIP3 OH273814 0.017 11.435 4.172 0.1942 0.6341 0.0293 5747TIP3 H173815 -0.045 11.459 4.241 -0.2829 0.1768 -0.2362 5747TIP3 H273816 0.086 11.502 4.177 -0.2256 1.0371 0.4473 5748TIP3 OH273817 10.109 4.198 9.338 -0.5468 -0.6067 0.1550 5748TIP3 H173818 10.195 4.171 9.369 -0.0270 -0.0943 -0.8232 5748TIP3 H273819 10.125 4.241 9.254 -1.5755 0.8094 0.6413 5749TIP3 OH273820 0.175 5.099 2.300 0.2917 -0.0026 0.3500 5749TIP3 H173821 0.140 5.188 2.296 -1.7309 -0.7821 -1.9855 5749TIP3 H273822 0.238 5.094 2.229 1.0074 -0.2526 0.9790 5750TIP3 OH273823 1.509 3.255 0.400 0.4344 -0.4508 -0.0783 5750TIP3 H173824 1.569 3.246 0.474 2.2959 0.1080 -1.4268 5750TIP3 H273825 1.450 3.180 0.407 0.1557 -0.0915 2.2678 5751TIP3 OH273826 11.882 5.028 3.975 0.2677 0.1797 -0.8558 5751TIP3 H173827 11.973 5.022 4.007 0.6629 0.0589 -1.9538 5751TIP3 H273828 11.842 4.946 4.005 0.2280 0.6570 0.4645 5752TIP3 OH273829 5.393 9.885 9.962 -0.0780 -0.3908 -0.5868 5752TIP3 H173830 5.378 9.977 9.984 -1.7663 -0.6642 -0.4646 5752TIP3 H273831 5.360 9.837 10.038 -1.2977 -1.1657 -1.5711 5753TIP3 OH273832 3.473 10.057 2.998 0.1586 -0.2547 0.3529 5753TIP3 H173833 3.483 10.136 3.052 -0.6984 -0.0786 0.2635 5753TIP3 H273834 3.379 10.039 2.998 -0.0370 0.4424 -2.0770 5754TIP3 OH273835 0.450 9.668 9.980 0.2522 0.2094 0.5292 5754TIP3 H173836 0.362 9.643 10.009 1.0452 -1.9005 1.3216 5754TIP3 H273837 0.452 9.646 9.887 -0.1068 0.3988 0.4755 5755TIP3 OH273838 7.625 7.075 9.838 0.3056 0.0329 0.0663 5755TIP3 H173839 7.570 7.082 9.916 1.0048 -0.7731 0.6592 5755TIP3 H273840 7.564 7.073 9.765 -0.6683 -3.0934 0.8157 5756TIP3 OH273841 5.011 5.092 1.192 0.0566 -0.1832 0.0389 5756TIP3 H173842 5.035 5.012 1.146 -1.7213 -0.2646 -0.8488 5756TIP3 H273843 5.008 5.068 1.284 1.6904 -0.5426 0.0276 5757TIP3 OH273844 3.869 0.386 1.028 0.4261 0.0852 0.1460 5757TIP3 H173845 3.936 0.386 0.960 0.1915 -0.7831 -0.1041 5757TIP3 H273846 3.817 0.308 1.009 -0.1947 0.3397 0.7830 5758TIP3 OH273847 9.883 6.520 9.765 -0.0992 -0.2833 0.1367 5758TIP3 H173848 9.856 6.608 9.788 -1.8357 -0.4361 -1.1291 5758TIP3 H273849 9.976 6.516 9.789 0.4244 2.3756 -1.1117 5759TIP3 OH273850 5.275 5.509 2.176 0.0995 -0.4634 -0.2700 5759TIP3 H173851 5.284 5.455 2.098 -1.1268 0.9303 -1.4538 5759TIP3 H273852 5.299 5.452 2.249 -0.7353 -2.4356 -1.4802 5760TIP3 OH273853 6.357 10.869 4.529 0.0126 -0.4272 0.0656 5760TIP3 H173854 6.437 10.914 4.557 -0.3664 0.7799 -0.7072 5760TIP3 H273855 6.388 10.784 4.498 0.8754 -0.3512 0.6714 5761TIP3 OH273856 9.192 6.431 10.609 0.4308 0.1965 0.8487 5761TIP3 H173857 9.198 6.404 10.700 -0.4416 -1.3194 0.4881 5761TIP3 H273858 9.278 6.466 10.588 0.3656 1.4955 2.5131 5762TIP3 OH273859 6.958 6.035 11.750 0.4516 -0.0098 1.0212 5762TIP3 H173860 7.048 6.030 11.780 -0.0811 -1.1895 2.5602 5762TIP3 H273861 6.940 5.949 11.712 0.4332 0.7431 -0.7729 5763TIP3 OH273862 11.310 4.053 8.550 -0.5143 0.5806 0.7470 5763TIP3 H173863 11.263 3.971 8.534 -0.6560 0.6761 0.6707 5763TIP3 H273864 11.246 4.121 8.531 -0.4653 0.7077 1.0301 5764TIP3 OH273865 0.300 2.764 0.057 -0.6376 0.2344 -0.1438 5764TIP3 H173866 0.283 2.847 0.012 -0.7634 -0.3635 -1.2432 5764TIP3 H273867 0.294 2.785 0.150 -1.4372 1.2903 -0.4155 5765TIP3 OH273868 3.735 8.567 2.009 0.4452 -0.0691 0.0111 5765TIP3 H173869 3.750 8.484 2.053 -2.1064 -0.7081 -0.1934 5765TIP3 H273870 3.821 8.609 2.007 1.0357 -0.6989 4.0616 5766TIP3 OH273871 2.097 3.582 11.260 -0.0435 -0.3096 -0.8373 5766TIP3 H173872 2.107 3.637 11.337 -0.7070 -1.7625 0.3368 5766TIP3 H273873 2.064 3.641 11.192 0.9411 1.0806 -0.1482 5767TIP3 OH273874 1.603 5.879 11.716 -0.8026 0.2539 0.0326 5767TIP3 H173875 1.586 5.939 11.644 0.3087 1.5641 0.7878 5767TIP3 H273876 1.626 5.937 11.789 -2.3449 -1.0008 1.5812 5768TIP3 OH273877 7.953 4.583 0.006 0.4608 -0.3745 0.2699 5768TIP3 H173878 7.920 4.526 -0.063 1.2823 -0.8334 0.2362 5768TIP3 H273879 7.878 4.596 0.065 -0.1028 -0.3817 -0.4368 5769TIP3 OH273880 9.872 5.120 3.844 0.3789 -0.1134 0.5545 5769TIP3 H173881 9.835 5.206 3.862 1.6598 0.3701 1.0311 5769TIP3 H273882 9.883 5.119 3.749 0.9728 0.5328 0.6045 5770TIP3 OH273883 4.493 3.076 2.549 -0.2831 -0.1642 -0.3011 5770TIP3 H173884 4.411 3.035 2.520 0.0890 -0.5672 -0.8179 5770TIP3 H273885 4.555 3.003 2.554 0.4015 0.3366 -1.2760 5771TIP3 OH273886 1.137 4.911 12.786 0.4526 -0.0761 0.1487 5771TIP3 H173887 1.169 4.974 12.720 -1.9899 0.4401 -0.6479 5771TIP3 H273888 1.135 4.827 12.740 0.1988 -0.0124 0.0425 5772TIP3 OH273889 0.070 5.587 0.608 0.3024 0.0440 0.1054 5772TIP3 H173890 0.058 5.681 0.594 -4.5169 -0.1186 1.4051 5772TIP3 H273891 0.047 5.547 0.524 -0.7769 -0.0488 0.4387 5773TIP3 OH273892 0.536 1.427 12.219 0.0739 -0.7325 -0.3088 5773TIP3 H173893 0.462 1.471 12.178 -1.2065 -1.2729 1.3347 5773TIP3 H273894 0.613 1.474 12.187 -0.9908 0.1428 -1.6826 5774TIP3 OH273895 10.501 6.514 8.912 -0.5252 -0.0289 -0.4300 5774TIP3 H173896 10.570 6.473 8.964 0.5572 -1.1037 -2.5599 5774TIP3 H273897 10.427 6.455 8.920 0.2255 -1.1772 -1.4808 5775TIP3 OH273898 2.626 10.952 9.162 0.1057 -0.2798 0.0863 5775TIP3 H173899 2.582 10.871 9.186 1.6180 -0.8046 1.2290 5775TIP3 H273900 2.595 11.017 9.225 0.3449 -0.4447 0.3732 5776TIP3 OH273901 0.468 11.585 1.528 -1.0047 -0.3356 -0.2458 5776TIP3 H173902 0.453 11.501 1.573 2.2083 -0.7694 0.2607 5776TIP3 H273903 0.391 11.596 1.472 -2.1536 -2.9585 0.6300 5777TIP3 OH273904 8.033 0.681 10.160 0.1624 -0.2062 0.0498 5777TIP3 H173905 7.961 0.667 10.222 -1.4829 1.1558 -1.4401 5777TIP3 H273906 8.013 0.766 10.120 3.1172 0.6706 0.2118 5778TIP3 OH273907 10.844 3.835 11.390 0.4159 0.1852 0.4361 5778TIP3 H173908 10.925 3.886 11.391 0.7762 -0.2281 -1.8120 5778TIP3 H273909 10.850 3.779 11.468 0.9504 2.0775 1.8141 5779TIP3 OH273910 9.741 1.234 11.268 0.2575 -0.2434 -0.1965 5779TIP3 H173911 9.803 1.183 11.320 0.8363 -0.6219 -1.2379 5779TIP3 H273912 9.784 1.248 11.184 -0.8528 -0.0725 -0.7666 5780TIP3 OH273913 9.363 0.520 10.862 0.3164 -0.5152 -0.5557 5780TIP3 H173914 9.438 0.566 10.825 0.6246 -0.1207 0.5213 5780TIP3 H273915 9.353 0.557 10.950 -0.7898 -0.9659 -0.4729 5781TIP3 OH273916 4.053 2.918 2.041 0.2182 -0.5249 0.5327 5781TIP3 H173917 3.971 2.967 2.054 1.0429 1.7969 -2.0951 5781TIP3 H273918 4.025 2.835 2.002 -0.9321 0.1453 -0.1392 5782TIP3 OH273919 11.233 1.542 4.151 -0.4489 0.4289 -0.5603 5782TIP3 H173920 11.252 1.540 4.245 -0.7018 2.4063 -0.4195 5782TIP3 H273921 11.280 1.467 4.115 -1.0113 -0.8659 1.2507 5783TIP3 OH273922 6.861 3.957 0.879 0.4427 0.0343 0.3595 5783TIP3 H173923 6.909 4.010 0.815 -0.9474 0.9599 0.0549 5783TIP3 H273924 6.905 3.872 0.877 -0.0540 -0.2605 -2.4555 5784TIP3 OH273925 11.071 1.063 4.776 0.6102 -0.1931 -0.6907 5784TIP3 H173926 11.118 1.024 4.849 -1.6386 1.6996 2.0136 5784TIP3 H273927 10.979 1.039 4.791 -0.7845 4.7087 0.5745 5785TIP3 OH273928 0.817 5.366 0.521 0.1964 0.1544 -0.1803 5785TIP3 H173929 0.723 5.382 0.526 -0.1329 -1.8157 0.7026 5785TIP3 H273930 0.850 5.392 0.607 0.1521 -0.8860 0.1570 5786TIP3 OH273931 4.252 4.521 10.037 0.3656 0.6239 -0.4926 5786TIP3 H173932 4.300 4.474 10.105 -0.1470 -0.1286 -0.6380 5786TIP3 H273933 4.186 4.571 10.084 0.8304 1.1021 -0.3466 5787TIP3 OH273934 6.783 7.372 1.042 -0.3488 -0.5564 0.0992 5787TIP3 H173935 6.773 7.410 0.955 0.1435 -0.6864 -0.0201 5787TIP3 H273936 6.826 7.288 1.027 0.8795 -0.0403 0.5507 5788TIP3 OH273937 2.092 9.708 9.302 -0.1686 0.1119 0.5783 5788TIP3 H173938 2.186 9.724 9.311 0.1735 -0.6289 -1.2239 5788TIP3 H273939 2.064 9.771 9.235 -0.4015 -1.3575 -0.7640 5789TIP3 OH273940 0.125 8.741 9.747 0.5648 0.2994 0.0884 5789TIP3 H173941 0.121 8.819 9.802 -1.6135 -0.7248 1.5342 5789TIP3 H273942 0.210 8.703 9.766 0.6002 0.9678 1.3503 5790TIP3 OH273943 8.659 0.801 11.116 0.9212 -0.2752 0.2512 5790TIP3 H173944 8.690 0.728 11.169 -0.3930 0.7422 2.5562 5790TIP3 H273945 8.579 0.830 11.159 -0.2730 0.6176 -2.3701 5791TIP3 OH273946 9.261 11.352 0.644 0.8023 0.0255 0.2236 5791TIP3 H173947 9.296 11.287 0.584 0.4828 0.8795 -0.9159 5791TIP3 H273948 9.190 11.395 0.595 -0.9948 -0.7545 1.9716 5792TIP3 OH273949 10.721 3.020 12.735 0.4087 -1.0196 -0.1671 5792TIP3 H173950 10.784 3.071 12.684 0.3660 -0.4422 0.3526 5792TIP3 H273951 10.773 2.981 12.805 0.0172 0.4258 0.9806 5793TIP3 OH273952 11.119 2.790 2.055 -0.6321 0.1478 0.0103 5793TIP3 H173953 11.102 2.705 2.095 -0.0375 -1.1998 -2.3622 5793TIP3 H273954 11.032 2.826 2.037 -0.9540 -1.0728 -1.0488 5794TIP3 OH273955 9.937 11.856 10.370 -0.5618 -0.2431 0.0597 5794TIP3 H173956 10.028 11.866 10.398 -0.6445 0.0747 0.2204 5794TIP3 H273957 9.917 11.938 10.325 -1.3755 0.5087 1.7425 5795TIP3 OH273958 10.903 11.859 1.206 0.1160 0.3765 0.1252 5795TIP3 H173959 10.929 11.823 1.121 -1.1662 0.4023 -0.2935 5795TIP3 H273960 10.811 11.882 1.195 0.3057 1.7022 1.0851 5796TIP3 OH273961 8.565 4.728 10.215 -0.1411 0.2286 0.0789 5796TIP3 H173962 8.578 4.671 10.291 0.1571 0.1618 -0.0207 5796TIP3 H273963 8.633 4.701 10.153 -1.4797 -0.9714 -0.9563 5797TIP3 OH273964 10.353 11.114 4.099 0.2667 0.4608 -0.3462 5797TIP3 H173965 10.432 11.113 4.153 -0.7212 -1.3834 1.1826 5797TIP3 H273966 10.297 11.180 4.139 0.8104 1.4324 -1.1465 5798TIP3 OH273967 5.667 0.486 9.686 -0.0815 -0.2667 -0.2634 5798TIP3 H173968 5.701 0.563 9.641 -0.1934 -0.8262 -1.3226 5798TIP3 H273969 5.673 0.509 9.779 1.2242 0.4616 -0.4961 5799TIP3 OH273970 11.685 6.246 0.645 0.4491 0.1550 -0.6065 5799TIP3 H173971 11.770 6.211 0.618 0.0155 -1.8293 0.4749 5799TIP3 H273972 11.704 6.295 0.725 0.6221 -0.0600 -0.5141 5800TIP3 OH273973 4.056 1.086 1.897 0.6276 0.7459 -0.3840 5800TIP3 H173974 4.134 1.031 1.886 0.7987 1.0556 -0.7506 5800TIP3 H273975 4.076 1.140 1.974 0.1733 -0.1711 0.4031 5801TIP3 OH273976 1.551 11.006 10.289 0.0295 -0.0798 -0.1926 5801TIP3 H173977 1.623 11.067 10.276 -0.2514 -0.0948 -2.0355 5801TIP3 H273978 1.487 11.055 10.341 1.3471 -0.0983 1.5664 5802TIP3 OH273979 0.946 5.595 4.183 0.4312 -0.4189 0.0004 5802TIP3 H173980 0.883 5.558 4.122 -1.4420 -2.2614 2.8536 5802TIP3 H273981 0.983 5.520 4.229 -0.2640 0.9261 2.9769 5803TIP3 OH273982 2.523 6.574 11.023 -0.4387 -0.2550 1.0522 5803TIP3 H173983 2.432 6.593 11.045 -0.6035 -0.8862 0.9562 5803TIP3 H273984 2.532 6.603 10.932 -0.7733 -0.9086 0.8023 5804TIP3 OH273985 3.326 9.258 3.437 -0.1906 0.6482 -0.5101 5804TIP3 H173986 3.384 9.190 3.403 -0.0577 0.6499 -0.2914 5804TIP3 H273987 3.253 9.260 3.375 0.7112 1.6249 -1.5748 5805TIP3 OH273988 2.741 10.192 0.417 0.5164 0.4717 -0.2063 5805TIP3 H173989 2.795 10.160 0.344 -0.9228 -1.5088 -0.5034 5805TIP3 H273990 2.803 10.220 0.483 2.1341 -3.9355 0.4750 5806TIP3 OH273991 6.707 9.440 1.078 0.1586 -0.6400 0.8711 5806TIP3 H173992 6.773 9.453 1.010 -0.5135 0.6334 0.4397 5806TIP3 H273993 6.758 9.422 1.157 0.9522 -2.2426 0.0559 5807TIP3 OH273994 3.019 4.795 12.255 0.0770 -0.3204 0.2244 5807TIP3 H173995 3.005 4.703 12.275 0.3519 0.0625 2.4969 5807TIP3 H273996 2.935 4.826 12.221 -0.0685 -1.3618 -0.3778 5808TIP3 OH273997 4.712 10.474 8.753 -0.6155 -0.2037 -0.2248 5808TIP3 H173998 4.680 10.388 8.781 -0.2620 0.2383 1.6733 5808TIP3 H273999 4.726 10.465 8.658 -2.8157 -1.5069 -0.4921 5809TIP3 OH274000 9.912 9.367 3.385 0.2156 -0.1588 -0.6449 5809TIP3 H174001 9.895 9.384 3.292 -3.3878 3.0448 0.3299 5809TIP3 H274002 9.837 9.315 3.414 1.5689 -1.5763 0.4452 5810TIP3 OH274003 7.854 11.548 10.806 0.0813 -0.1692 -0.3918 5810TIP3 H174004 7.798 11.525 10.732 -2.0817 1.5035 0.6057 5810TIP3 H274005 7.823 11.492 10.877 -1.1613 1.5017 0.4556 5811TIP3 OH274006 8.160 6.373 1.722 0.0075 -0.2861 -0.3516 5811TIP3 H174007 8.143 6.464 1.697 1.5598 -0.1200 -0.9132 5811TIP3 H274008 8.252 6.373 1.749 -0.3855 -1.4045 1.0737 5812TIP3 OH274009 7.029 9.695 0.773 -0.4033 0.1290 0.3220 5812TIP3 H174010 6.969 9.685 0.699 0.5269 -0.2943 -0.3993 5812TIP3 H274011 6.993 9.768 0.823 -2.4643 -1.1813 0.8713 5813TIP3 OH274012 2.365 3.026 1.799 0.1075 -0.3946 0.3769 5813TIP3 H174013 2.301 3.082 1.842 -1.1493 0.0898 -1.9532 5813TIP3 H274014 2.317 2.946 1.777 0.8604 -0.8606 0.3745 5814TIP3 OH274015 0.752 11.707 12.543 0.4282 0.0749 -0.3788 5814TIP3 H174016 0.738 11.624 12.590 1.1177 0.2621 0.1702 5814TIP3 H274017 0.692 11.703 12.469 1.1831 -1.3721 -0.9447 5815TIP3 OH274018 9.771 0.160 0.251 -0.0380 0.1571 0.1529 5815TIP3 H174019 9.753 0.255 0.254 1.0844 0.4522 -1.4084 5815TIP3 H274020 9.797 0.138 0.340 -0.1460 1.3529 0.5011 5816TIP3 OH274021 3.964 7.339 1.569 -0.1695 0.2036 -0.4817 5816TIP3 H174022 3.919 7.339 1.484 -0.0460 0.4694 -0.5467 5816TIP3 H274023 4.019 7.417 1.567 -0.6416 0.5652 0.0953 5817TIP3 OH274024 0.656 7.164 2.492 -0.2121 0.1652 0.7547 5817TIP3 H174025 0.648 7.164 2.397 0.7057 2.4001 0.6160 5817TIP3 H274026 0.566 7.157 2.523 -1.0274 3.5344 -0.4171 5818TIP3 OH274027 4.628 8.888 9.407 -0.1905 -0.0038 0.3045 5818TIP3 H174028 4.659 8.840 9.483 0.9593 -0.2527 -0.2993 5818TIP3 H274029 4.708 8.911 9.359 -0.8468 0.8344 -0.4070 5819TIP3 OH274030 0.536 10.193 2.997 -0.6958 0.1986 0.9424 5819TIP3 H174031 0.516 10.150 2.914 0.8414 -0.6636 0.9793 5819TIP3 H274032 0.479 10.269 2.999 -1.4971 -0.3371 -0.4236 5820TIP3 OH274033 2.032 4.179 1.503 0.1560 0.5406 0.1550 5820TIP3 H174034 2.013 4.177 1.597 0.7061 -1.9801 0.3021 5820TIP3 H274035 2.127 4.185 1.498 0.2721 -1.0388 -0.1394 5821TIP3 OH274036 4.326 4.311 10.386 0.0001 0.2297 -0.5446 5821TIP3 H174037 4.246 4.266 10.411 0.0723 0.4261 0.0687 5821TIP3 H274038 4.385 4.298 10.460 0.3800 0.4619 -0.7995 5822TIP3 OH274039 1.337 9.941 0.561 -0.1665 0.6654 -0.6653 5822TIP3 H174040 1.336 9.959 0.467 -0.7975 0.7909 -0.6408 5822TIP3 H274041 1.352 9.847 0.568 1.2323 0.8576 -0.8502 5823TIP3 OH274042 11.536 5.562 10.659 -0.6276 -0.2035 0.0863 5823TIP3 H174043 11.605 5.504 10.626 -1.2167 -0.4476 -0.7255 5823TIP3 H274044 11.582 5.642 10.684 0.0397 -0.6079 0.1814 5824TIP3 OH274045 1.020 6.171 11.942 0.4655 0.0845 -0.2866 5824TIP3 H174046 0.971 6.253 11.936 2.6266 1.8929 3.1791 5824TIP3 H274047 0.965 6.115 11.997 -0.3714 -0.3301 -1.4943 5825TIP3 OH274048 6.623 7.318 2.459 -0.4864 0.2545 0.1197 5825TIP3 H174049 6.670 7.321 2.376 -0.5857 1.5368 0.0905 5825TIP3 H274050 6.650 7.397 2.505 0.0203 -0.7211 1.5721 5826TIP3 OH274051 1.940 11.193 2.820 0.2621 0.2856 -0.8974 5826TIP3 H174052 1.850 11.199 2.852 0.6166 1.3363 -0.0539 5826TIP3 H274053 1.970 11.107 2.848 -0.2154 0.2523 -0.4715 5827TIP3 OH274054 2.921 7.203 9.903 -0.3573 -0.4144 -0.1332 5827TIP3 H174055 2.887 7.270 9.963 -0.2640 -1.4528 1.1251 5827TIP3 H274056 2.877 7.122 9.930 0.2590 -1.0506 -0.9832 5828TIP3 OH274057 1.796 7.959 7.626 0.2701 0.1456 0.1589 5828TIP3 H174058 1.723 7.962 7.564 1.1844 1.0646 -0.9162 5828TIP3 H274059 1.814 7.865 7.636 0.1850 -0.0246 -1.0836 5829TIP3 OH274060 0.096 6.219 4.587 -0.8429 0.2234 -0.6526 5829TIP3 H174061 0.079 6.213 4.681 2.4310 -0.2500 0.0284 5829TIP3 H274062 0.083 6.311 4.566 -2.7254 0.1412 -0.0454 5830TIP3 OH274063 6.722 3.232 10.998 0.5372 0.9182 -0.1646 5830TIP3 H174064 6.649 3.254 10.941 0.0938 -2.4207 -1.0852 5830TIP3 H274065 6.759 3.152 10.960 -0.4888 -2.2740 4.6522 5831TIP3 OH274066 5.749 4.368 11.232 0.4023 -0.6010 -0.1072 5831TIP3 H174067 5.773 4.450 11.276 -0.6939 -0.1832 -0.2592 5831TIP3 H274068 5.716 4.395 11.147 0.4513 -1.2469 -0.3384 5832TIP3 OH274069 8.690 11.229 11.664 -0.2781 0.6931 0.3050 5832TIP3 H174070 8.645 11.277 11.594 1.2572 0.9268 -0.5609 5832TIP3 H274071 8.691 11.138 11.633 -0.5533 0.6029 0.5512 5833TIP3 OH274072 7.234 3.758 2.378 0.4089 -0.1436 0.2140 5833TIP3 H174073 7.298 3.711 2.325 0.6018 -0.4216 0.6845 5833TIP3 H274074 7.283 3.787 2.455 -0.1626 -0.9074 0.8834 5834TIP3 OH274075 0.812 0.064 12.619 -0.2456 0.4148 0.0767 5834TIP3 H174076 0.808 -0.011 12.561 -0.9047 -0.0256 0.6814 5834TIP3 H274077 0.857 0.131 12.568 -0.9164 0.0808 -0.9919 5835TIP3 OH274078 0.278 11.134 1.787 0.3759 0.3946 -0.0958 5835TIP3 H174079 0.327 11.054 1.806 -0.9333 -0.1822 1.0745 5835TIP3 H274080 0.279 11.183 1.870 0.1484 1.0316 -0.4606 5836TIP3 OH274081 5.580 1.782 11.154 -0.3780 0.0640 -0.3385 5836TIP3 H174082 5.488 1.761 11.170 -0.2506 -0.1819 0.0874 5836TIP3 H274083 5.617 1.702 11.116 -0.3981 0.2504 -0.7586 5837TIP3 OH274084 0.127 2.335 2.757 0.1436 -0.2160 -0.1010 5837TIP3 H174085 0.205 2.380 2.786 -1.0619 1.0700 1.2560 5837TIP3 H274086 0.099 2.383 2.679 0.6794 -0.6905 -0.6006 5838TIP3 OH274087 11.377 5.859 0.600 -0.1881 0.4937 0.3926 5838TIP3 H174088 11.391 5.952 0.585 -0.9498 0.1453 -3.2593 5838TIP3 H274089 11.296 5.838 0.554 1.6394 -2.5251 -1.8465 5839TIP3 OH274090 6.118 4.384 4.450 0.5089 -0.2836 0.4063 5839TIP3 H174091 6.040 4.404 4.501 0.7007 -0.5185 0.7951 5839TIP3 H274092 6.186 4.365 4.515 0.8337 -0.2969 0.0701 5840TIP3 OH274093 8.177 10.629 10.154 0.0281 0.1957 -0.3573 5840TIP3 H174094 8.272 10.625 10.160 -0.0745 -0.8478 1.1665 5840TIP3 H274095 8.154 10.557 10.094 0.1185 -0.7086 0.6692 5841TIP3 OH274096 6.830 2.726 3.202 -0.0994 0.5948 0.0456 5841TIP3 H174097 6.819 2.820 3.190 0.5857 0.7603 0.6528 5841TIP3 H274098 6.898 2.718 3.269 1.6080 -0.3248 -1.6852 5842TIP3 OH274099 9.385 9.859 3.690 0.1497 0.5059 -0.0959 5842TIP3 H174100 9.347 9.946 3.679 1.1903 0.8369 -1.2983 5842TIP3 H274101 9.434 9.844 3.609 -0.7711 -1.5897 -0.3156 5843TIP3 OH274102 9.131 6.862 8.915 -0.7710 -0.2133 -0.1761 5843TIP3 H174103 9.150 6.954 8.900 -1.6251 -0.1951 -1.3176 5843TIP3 H274104 9.092 6.832 8.833 -0.0186 -1.7294 -0.0045 5844TIP3 OH274105 5.647 4.794 9.813 0.4809 0.2566 0.3885 5844TIP3 H174106 5.708 4.796 9.887 -0.3362 0.1300 1.0701 5844TIP3 H274107 5.569 4.752 9.847 0.3450 -0.4646 -0.7531 5845TIP3 OH274108 9.212 3.044 9.472 -0.2799 0.0574 0.6298 5845TIP3 H174109 9.205 2.950 9.489 -1.4384 0.1471 0.7634 5845TIP3 H274110 9.240 3.049 9.380 -0.4753 -0.4174 0.5396 5846TIP3 OH274111 11.708 0.266 10.082 0.1989 0.4544 0.2125 5846TIP3 H174112 11.720 0.228 9.995 1.0952 1.9760 -0.3826 5846TIP3 H274113 11.784 0.322 10.093 0.4208 -0.2008 2.2751 5847TIP3 OH274114 2.456 11.257 12.570 -0.0241 0.4805 0.1863 5847TIP3 H174115 2.511 11.197 12.520 0.7938 1.2717 0.1050 5847TIP3 H274116 2.483 11.344 12.540 0.5421 0.9856 2.0345 5848TIP3 OH274117 7.643 2.579 3.949 -0.6372 0.1047 -0.1217 5848TIP3 H174118 7.723 2.582 4.000 -0.1771 -0.8390 -0.7663 5848TIP3 H274119 7.601 2.496 3.973 -0.4488 -0.3184 -1.1996 5849TIP3 OH274120 7.453 7.150 9.372 0.1450 -0.3809 0.0456 5849TIP3 H174121 7.415 7.174 9.288 1.0718 0.1914 -0.2234 5849TIP3 H274122 7.498 7.229 9.402 -2.0298 0.1591 2.1837 5850TIP3 OH274123 6.613 7.713 12.874 -0.5324 -0.8937 -0.7126 5850TIP3 H174124 6.673 7.662 12.928 1.0191 1.1189 -0.4012 5850TIP3 H274125 6.635 7.689 12.784 -2.4491 -3.5095 -0.6049 5851TIP3 OH274126 4.451 0.634 9.098 -0.3175 0.2354 -0.0027 5851TIP3 H174127 4.488 0.721 9.117 1.1271 -0.4951 0.6708 5851TIP3 H274128 4.375 0.628 9.155 1.1692 0.0180 2.1055 5852TIP3 OH274129 1.280 10.354 0.732 -0.3737 -0.5470 0.2224 5852TIP3 H174130 1.290 10.267 0.694 1.8584 0.3623 -1.4576 5852TIP3 H274131 1.365 10.396 0.720 -1.6568 2.2368 0.1000 5853TIP3 OH274132 5.820 5.580 10.798 -0.2080 -0.0376 0.0497 5853TIP3 H174133 5.833 5.492 10.764 -0.3363 1.0238 -3.0992 5853TIP3 H274134 5.879 5.586 10.873 -0.4658 -2.8546 0.5801 5854TIP3 OH274135 8.654 4.980 11.972 -0.5641 -0.2695 0.6768 5854TIP3 H174136 8.653 4.940 11.885 0.3480 1.5436 -0.2218 5854TIP3 H274137 8.615 5.067 11.959 1.3693 0.7959 1.6477 5855TIP3 OH274138 9.376 4.526 9.561 0.1624 -0.1744 0.3065 5855TIP3 H174139 9.308 4.584 9.593 0.1374 0.0582 -0.1683 5855TIP3 H274140 9.457 4.576 9.570 0.1124 0.0249 -0.3214 5856TIP3 OH274141 1.173 9.618 0.025 0.2711 -0.3687 -0.3895 5856TIP3 H174142 1.223 9.700 0.020 -1.5102 0.8642 0.7210 5856TIP3 H274143 1.082 9.645 0.014 -0.2733 -2.3878 -1.1725 5857TIP3 OH274144 3.828 2.669 11.557 0.6732 -0.0406 -0.1869 5857TIP3 H174145 3.910 2.664 11.606 -0.4618 -0.7309 1.8038 5857TIP3 H274146 3.777 2.594 11.589 -0.6483 0.2370 -1.5142 5858TIP3 OH274147 5.979 7.653 3.374 0.3337 0.0801 -0.4231 5858TIP3 H174148 6.029 7.633 3.453 0.7242 1.8738 -0.1758 5858TIP3 H274149 6.033 7.618 3.303 0.3467 -0.8810 0.0504 5859TIP3 OH274150 10.641 0.298 9.636 0.1097 -0.1825 0.4904 5859TIP3 H174151 10.634 0.218 9.584 0.7036 -1.1145 1.7945 5859TIP3 H274152 10.577 0.288 9.706 3.1516 -1.6939 3.3388 5860TIP3 OH274153 2.643 0.433 0.299 0.3984 0.4885 0.0766 5860TIP3 H174154 2.603 0.470 0.220 0.4284 -0.8543 -0.5939 5860TIP3 H274155 2.608 0.487 0.370 -1.3315 0.3865 -0.6488 5861TIP3 OH274156 3.819 11.852 8.996 -0.5312 -0.0328 -0.4681 5861TIP3 H174157 3.838 11.779 8.938 -0.5547 -0.3446 -0.0911 5861TIP3 H274158 3.869 11.832 9.076 0.5872 1.0499 -0.8491 5862TIP3 OH274159 11.226 6.628 2.694 0.1528 -0.3700 -0.1885 5862TIP3 H174160 11.247 6.620 2.787 0.2811 -0.5616 -0.2346 5862TIP3 H274161 11.297 6.582 2.649 1.2143 1.4657 -0.4860 5863TIP3 OH274162 3.030 9.137 12.651 0.1567 -0.5433 -0.1117 5863TIP3 H174163 3.103 9.127 12.712 -0.0798 -0.9052 0.1129 5863TIP3 H274164 2.973 9.062 12.668 0.3003 -0.8877 -1.0647 5864TIP3 OH274165 7.914 11.529 1.885 -0.5301 -0.4568 0.4110 5864TIP3 H174166 7.872 11.543 1.970 0.3873 0.6841 0.6918 5864TIP3 H274167 7.947 11.439 1.890 -0.1681 -0.2842 1.4048 5865TIP3 OH274168 10.496 0.292 10.405 0.2497 0.1927 -0.0874 5865TIP3 H174169 10.569 0.234 10.423 0.5889 0.2174 -1.2758 5865TIP3 H274170 10.524 0.343 10.329 -0.1651 1.6936 0.7163 5866TIP3 OH274171 6.280 9.125 11.722 -0.2483 -0.1263 0.4952 5866TIP3 H174172 6.321 9.113 11.636 2.2419 0.8949 1.4480 5866TIP3 H274173 6.314 9.052 11.774 0.7829 0.9784 1.4262 5867TIP3 OH274174 3.516 0.153 10.700 0.4662 0.0685 0.1095 5867TIP3 H174175 3.476 0.130 10.783 -0.6011 0.5129 -0.2534 5867TIP3 H274176 3.451 0.128 10.634 1.2034 -0.0892 -0.5775 5868TIP3 OH274177 11.850 8.904 0.105 0.6856 0.3786 0.0488 5868TIP3 H174178 11.775 8.939 0.152 -1.2685 -1.9580 -1.1493 5868TIP3 H274179 11.848 8.946 0.020 -0.5032 -1.0822 -0.6874 5869TIP3 OH274180 9.449 10.654 9.873 0.3772 0.3951 -0.1671 5869TIP3 H174181 9.403 10.573 9.899 0.4390 1.1980 2.8397 5869TIP3 H274182 9.542 10.633 9.883 0.5600 0.0869 -2.0631 5870TIP3 OH274183 9.925 0.311 11.292 0.1072 0.1791 -0.0126 5870TIP3 H174184 9.961 0.354 11.369 0.4349 -0.8367 0.4176 5870TIP3 H274185 9.928 0.378 11.223 -1.2287 1.4514 1.1162 5871TIP3 OH274186 7.031 11.543 0.249 0.1104 -0.0556 0.4473 5871TIP3 H174187 7.121 11.575 0.242 0.0163 0.4643 1.4122 5871TIP3 H274188 7.014 11.500 0.165 1.4915 -0.7779 0.4989 5872TIP3 OH274189 6.314 3.484 1.009 0.0817 1.0167 -0.2436 5872TIP3 H174190 6.368 3.563 1.012 -0.2158 1.2054 0.5353 5872TIP3 H274191 6.235 3.507 1.059 0.9240 -0.4417 1.9301 5873TIP3 OH274192 3.130 11.699 1.109 0.1274 0.6752 0.0005 5873TIP3 H174193 3.053 11.684 1.163 1.1491 -1.5365 0.9835 5873TIP3 H274194 3.138 11.795 1.104 -1.3802 0.9483 1.7692 5874TIP3 OH274195 5.495 9.309 11.682 -0.7501 -0.2502 0.5587 5874TIP3 H174196 5.472 9.277 11.769 -0.5596 -1.2645 0.2511 5874TIP3 H274197 5.414 9.303 11.631 -1.0185 0.9235 0.8111 5875TIP3 OH274198 9.042 8.300 11.463 0.0394 0.3651 -0.2376 5875TIP3 H174199 9.047 8.254 11.379 1.0977 -0.0123 0.0192 5875TIP3 H274200 8.948 8.312 11.479 -0.1867 -0.1211 -1.1654 5876TIP3 OH274201 1.542 7.521 10.624 0.0143 0.4667 0.3935 5876TIP3 H174202 1.468 7.463 10.644 -0.1612 0.7975 0.7115 5876TIP3 H274203 1.522 7.602 10.670 0.1840 0.8391 -0.1808 5877TIP3 OH274204 8.173 1.102 11.752 0.0680 -0.0531 0.5124 5877TIP3 H174205 8.167 1.166 11.681 1.3090 0.3033 0.7109 5877TIP3 H274206 8.201 1.021 11.709 -0.0991 -0.0853 0.4642 5878TIP3 OH274207 0.563 0.223 0.151 0.5296 0.3098 -0.3202 5878TIP3 H174208 0.565 0.223 0.246 -1.6859 0.3512 -0.1994 5878TIP3 H274209 0.593 0.136 0.125 -0.2983 -0.2429 0.5146 5879TIP3 OH274210 0.437 2.300 12.787 0.1011 0.1842 -0.2384 5879TIP3 H174211 0.524 2.316 12.750 -0.0140 0.7907 -0.2600 5879TIP3 H274212 0.393 2.385 12.784 -0.4464 -0.0844 -0.0977 5880TIP3 OH274213 10.474 0.162 4.698 -0.4275 0.0023 -0.2666 5880TIP3 H174214 10.475 0.121 4.611 -0.3999 0.1590 -0.3394 5880TIP3 H274215 10.519 0.245 4.686 -2.4033 1.0886 -0.6281 5881TIP3 OH274216 5.296 7.853 3.127 0.7763 0.4094 0.2256 5881TIP3 H174217 5.233 7.808 3.071 0.3191 0.3464 0.7768 5881TIP3 H274218 5.341 7.783 3.175 1.4649 0.4386 -0.3588 5882TIP3 OH274219 10.279 6.250 1.266 0.4006 -0.1160 -0.0957 5882TIP3 H174220 10.221 6.318 1.231 -1.7623 -1.4554 0.6506 5882TIP3 H274221 10.331 6.221 1.192 1.0442 1.9805 -0.5310 5883TIP3 OH274222 6.962 10.828 3.368 -0.2368 -0.6007 0.1317 5883TIP3 H174223 7.013 10.809 3.447 1.0512 -0.2741 -0.5977 5883TIP3 H274224 6.916 10.909 3.388 -0.0378 -0.5967 0.5991 5884TIP3 OH274225 4.082 3.198 3.359 -0.3086 -0.1420 0.4921 5884TIP3 H174226 4.134 3.122 3.330 0.5680 0.8684 -0.6988 5884TIP3 H274227 4.082 3.257 3.283 -2.0346 0.5170 0.9561 5885TIP3 OH274228 1.292 3.741 2.701 0.0395 -0.0179 0.0302 5885TIP3 H174229 1.344 3.667 2.732 -0.0280 0.1713 0.6031 5885TIP3 H274230 1.357 3.803 2.667 0.2391 0.3868 1.0950 5886TIP3 OH274231 3.587 5.630 11.300 0.3990 0.5363 0.3955 5886TIP3 H174232 3.620 5.649 11.388 -0.4594 0.4455 0.7515 5886TIP3 H274233 3.546 5.544 11.308 -0.0896 0.7318 0.0190 5887TIP3 OH274234 6.388 9.848 10.398 0.4895 -0.1372 0.5192 5887TIP3 H174235 6.463 9.896 10.432 0.4415 0.1391 0.2338 5887TIP3 H274236 6.409 9.832 10.306 1.2551 -2.1008 0.9780 5888TIP3 OH274237 1.838 5.098 1.054 0.3317 0.3907 -0.0750 5888TIP3 H174238 1.892 5.143 0.989 0.5384 1.4637 0.8161 5888TIP3 H274239 1.875 5.010 1.060 0.0127 0.1065 -1.7406 5889TIP3 OH274240 10.791 11.927 2.567 -0.4093 -0.1285 -0.2346 5889TIP3 H174241 10.728 11.855 2.564 1.9556 -2.3042 -0.9164 5889TIP3 H274242 10.824 11.926 2.657 -0.9422 0.7064 -0.0130 5890TIP3 OH274243 3.026 1.679 2.701 0.7235 -0.0088 -0.0986 5890TIP3 H174244 2.937 1.682 2.665 1.1957 0.6734 -1.2621 5890TIP3 H274245 3.050 1.771 2.713 1.7694 -0.1290 -1.1197 5891TIP3 OH274246 7.484 0.106 2.188 -0.9070 0.0695 -0.6401 5891TIP3 H174247 7.512 0.197 2.197 -1.6235 0.3017 -0.7381 5891TIP3 H274248 7.428 0.090 2.264 -0.6182 -0.3602 -0.5083 5892TIP3 OH274249 9.981 2.249 4.070 0.3063 -0.2025 -0.1246 5892TIP3 H174250 9.963 2.163 4.032 -0.5782 0.2054 -0.6578 5892TIP3 H274251 9.919 2.258 4.142 0.5511 -0.1077 0.0757 5893TIP3 OH274252 11.020 7.055 11.298 0.5981 0.2462 0.3415 5893TIP3 H174253 10.965 6.985 11.263 0.3175 1.0010 -0.7643 5893TIP3 H274254 10.967 7.134 11.289 1.7897 0.9629 -0.6241 5894TIP3 OH274255 7.942 10.011 0.551 0.4539 -0.0763 -0.3435 5894TIP3 H174256 7.934 9.915 0.555 3.1870 -0.3731 -0.2458 5894TIP3 H274257 7.983 10.028 0.467 4.5147 0.4632 1.4750 5895TIP3 OH274258 7.805 11.391 11.023 0.1585 -0.5132 -0.2451 5895TIP3 H174259 7.755 11.309 11.019 -0.0126 -0.4078 -0.2617 5895TIP3 H274260 7.895 11.363 11.039 0.4361 -0.8231 -2.1234 5896TIP3 OH274261 7.881 11.851 2.000 -0.6926 -0.8136 -0.0653 5896TIP3 H174262 7.873 11.943 1.978 -0.7655 -0.7664 0.1587 5896TIP3 H274263 7.908 11.809 1.919 0.3707 -0.4483 0.0910 5897TIP3 OH274264 4.073 5.574 0.048 -0.2282 0.0142 -0.2756 5897TIP3 H174265 4.055 5.650 -0.008 -0.3905 -0.3303 -0.6977 5897TIP3 H274266 4.048 5.603 0.136 -1.5030 0.0422 -0.6218 5898TIP3 OH274267 10.410 3.717 12.109 0.5030 -0.5420 -0.1331 5898TIP3 H174268 10.409 3.774 12.186 1.3734 -0.5694 -0.0970 5898TIP3 H274269 10.490 3.740 12.062 -0.0563 -0.4664 -1.0863 5899TIP3 OH274270 8.460 5.497 3.695 -0.1967 0.0091 -0.1390 5899TIP3 H174271 8.500 5.572 3.739 -0.4797 -0.4083 0.8490 5899TIP3 H274272 8.533 5.436 3.679 0.0137 0.4289 -0.8398 5900TIP3 OH274273 11.701 2.707 0.756 -0.2424 0.3662 -0.0452 5900TIP3 H174274 11.682 2.800 0.747 -3.1940 -0.3034 -2.4657 5900TIP3 H274275 11.736 2.682 0.670 -1.7637 -1.1474 -0.2649 5901TIP3 OH274276 4.744 4.448 10.285 -0.4856 -0.0234 -0.5759 5901TIP3 H174277 4.800 4.525 10.275 -0.1386 0.2839 2.6279 5901TIP3 H274278 4.805 4.374 10.283 -0.3226 0.0901 0.0323 5902TIP3 OH274279 8.714 1.404 12.901 -0.1296 -0.8674 -0.0875 5902TIP3 H174280 8.766 1.453 12.964 -0.5367 0.0402 -0.4402 5902TIP3 H274281 8.707 1.462 12.825 -1.4146 -1.0671 -0.1470 5903TIP3 OH274282 7.873 9.440 3.910 -0.7994 -0.3345 -0.1617 5903TIP3 H174283 7.863 9.523 3.956 1.0089 -0.7203 1.0498 5903TIP3 H274284 7.908 9.463 3.824 1.0964 0.1158 0.6877 5904TIP3 OH274285 6.714 5.483 8.589 -0.1443 -0.7126 -0.3394 5904TIP3 H174286 6.772 5.559 8.583 -1.2514 0.3648 1.5313 5904TIP3 H274287 6.663 5.485 8.507 0.6991 -0.2121 -0.8686 5905TIP3 OH274288 3.934 4.255 2.320 -0.1335 0.8437 -0.2195 5905TIP3 H174289 3.875 4.189 2.284 -0.0929 0.2172 0.8177 5905TIP3 H274290 3.973 4.297 2.243 -1.4134 0.8202 -0.9112 5906TIP3 OH274291 7.261 1.660 3.472 0.2041 0.2049 0.3102 5906TIP3 H174292 7.307 1.730 3.426 0.5976 -0.4955 -0.3907 5906TIP3 H274293 7.318 1.639 3.546 0.4725 0.0980 0.0770 5907TIP3 OH274294 7.360 5.031 2.417 -0.3826 0.2797 0.5735 5907TIP3 H174295 7.440 5.036 2.365 -0.6703 0.4504 0.1383 5907TIP3 H274296 7.305 4.969 2.371 0.8228 -2.6406 2.7477 5908TIP3 OH274297 10.467 7.266 0.550 -0.2803 -0.6118 -0.4581 5908TIP3 H174298 10.525 7.341 0.562 -2.0251 0.8042 -0.5610 5908TIP3 H274299 10.438 7.244 0.638 -1.7740 0.5316 -0.6223 5909TIP3 OH274300 1.266 7.731 10.425 -0.1714 0.1195 0.0735 5909TIP3 H174301 1.337 7.792 10.447 -0.7779 2.3807 -3.4529 5909TIP3 H274302 1.187 7.785 10.427 -0.8962 -0.7558 -2.1167 5910TIP3 OH274303 0.385 7.160 3.931 0.4923 -0.1687 -0.1279 5910TIP3 H174304 0.448 7.232 3.933 1.4961 -1.0403 0.4249 5910TIP3 H274305 0.396 7.116 4.015 -0.3543 -0.7639 -0.3168 5911TIP3 OH274306 9.920 5.890 9.668 -0.0507 -0.2428 0.1115 5911TIP3 H174307 9.990 5.937 9.713 0.8516 -1.5133 0.0879 5911TIP3 H274308 9.960 5.861 9.586 -0.7675 -0.5461 -0.1378 5912TIP3 OH274309 10.152 8.503 9.829 -0.6591 0.7063 0.2588 5912TIP3 H174310 10.075 8.548 9.865 -0.0182 0.7413 1.6037 5912TIP3 H274311 10.119 8.417 9.804 -1.6782 1.5217 -1.4434 5913TIP3 OH274312 11.389 2.786 2.602 0.2351 -0.4687 0.2231 5913TIP3 H174313 11.348 2.846 2.664 -2.7672 -0.4389 -1.5555 5913TIP3 H274314 11.415 2.842 2.528 0.4533 -0.9281 -0.0528 5914TIP3 OH274315 7.748 7.328 9.883 0.0666 -0.1217 -0.2787 5914TIP3 H174316 7.760 7.233 9.880 2.2256 0.0808 -0.1503 5914TIP3 H274317 7.656 7.340 9.904 -0.6112 -2.1644 -1.7446 5915TIP3 OH274318 7.877 4.123 1.001 -0.2534 0.2151 0.3584 5915TIP3 H174319 7.784 4.147 1.002 -0.9561 -2.0150 -1.9122 5915TIP3 H274320 7.878 4.031 1.027 1.3350 0.1812 0.2824 5916TIP3 OH274321 5.107 2.290 4.146 0.2037 -0.1364 -0.0622 5916TIP3 H174322 5.123 2.320 4.236 -1.1150 -2.4953 1.0412 5916TIP3 H274323 5.084 2.370 4.098 -0.5046 1.0005 2.0489 5917TIP3 OH274324 9.471 7.377 1.618 0.2035 -0.2945 -0.0293 5917TIP3 H174325 9.557 7.419 1.624 0.4218 -0.8976 1.5446 5917TIP3 H274326 9.437 7.379 1.708 -1.0928 -0.7595 -0.4898 5918TIP3 OH274327 5.881 3.976 3.544 0.5685 -0.0201 0.5177 5918TIP3 H174328 5.944 4.023 3.599 0.1939 0.7611 0.2902 5918TIP3 H274329 5.890 4.016 3.458 -1.0655 0.9160 0.7516 5919TIP3 OH274330 8.592 0.254 0.194 -0.0991 0.3963 -0.3797 5919TIP3 H174331 8.583 0.174 0.142 -2.7432 -0.4660 1.2279 5919TIP3 H274332 8.573 0.324 0.132 -1.1987 -0.4784 -1.0864 5920TIP3 OH274333 6.184 4.937 8.671 0.6292 0.5228 0.4335 5920TIP3 H174334 6.179 5.028 8.641 0.2256 0.0614 -1.0200 5920TIP3 H274335 6.276 4.912 8.656 0.7646 0.7136 0.9290 5921TIP3 OH274336 10.977 2.355 3.909 0.2625 -0.3311 0.1674 5921TIP3 H174337 11.046 2.310 3.861 -0.1326 0.4557 -1.1970 5921TIP3 H274338 10.911 2.288 3.926 -0.7932 -0.1652 -2.7200 5922TIP3 OH274339 4.248 2.116 12.081 -0.0038 -0.2084 -0.2980 5922TIP3 H174340 4.203 2.073 12.153 -2.5373 0.9121 -1.1177 5922TIP3 H274341 4.198 2.092 12.003 1.1288 0.7021 -1.3574 5923TIP3 OH274342 3.248 7.091 0.506 -0.3473 -0.2594 0.5530 5923TIP3 H174343 3.334 7.091 0.464 0.8221 -0.2866 2.7883 5923TIP3 H274344 3.188 7.056 0.440 1.6544 -1.8836 -0.4923 5924TIP3 OH274345 3.917 8.716 5.235 0.4553 0.0974 0.0728 5924TIP3 H174346 3.822 8.705 5.221 -0.0323 0.9319 2.2996 5924TIP3 H274347 3.929 8.811 5.235 1.1288 0.0138 0.7330 5925TIP3 OH274348 4.110 6.937 2.788 -0.6474 -0.6388 0.0253 5925TIP3 H174349 4.103 6.878 2.713 1.4494 -1.5536 0.4760 5925TIP3 H274350 4.062 7.015 2.762 0.4105 -0.7372 -2.5037 5926TIP3 OH274351 11.069 5.995 2.062 -0.1070 0.3772 0.0236 5926TIP3 H174352 11.047 6.087 2.046 1.9781 1.2916 1.8041 5926TIP3 H274353 11.016 5.972 2.139 -0.4263 0.1624 -0.2582 5927TIP3 OH274354 1.079 10.283 0.103 0.5322 -0.9968 -0.4239 5927TIP3 H174355 1.040 10.199 0.126 -1.1578 -1.0180 -2.9401 5927TIP3 H274356 1.017 10.348 0.135 -0.9007 -0.9794 -2.9188 5928TIP3 OH274357 2.190 5.735 1.646 0.0066 0.7317 -0.0693 5928TIP3 H174358 2.249 5.717 1.573 -0.2653 -1.0430 0.1142 5928TIP3 H274359 2.249 5.748 1.721 0.2250 0.7608 -0.2459 5929TIP3 OH274360 11.798 6.021 10.027 -0.6123 0.0917 -0.3915 5929TIP3 H174361 11.831 6.007 10.116 -0.5378 2.8799 0.1025 5929TIP3 H274362 11.870 5.993 9.970 -1.0358 -2.7036 0.3006 5930TIP3 OH274363 10.992 7.927 10.298 -0.0643 -0.0784 0.1480 5930TIP3 H174364 11.007 8.019 10.320 -0.3335 -0.0458 0.1888 5930TIP3 H274365 10.907 7.905 10.337 -0.8788 0.1714 -1.4124 5931TIP3 OH274366 10.379 0.651 10.500 -0.0824 0.6558 -0.1823 5931TIP3 H174367 10.319 0.717 10.535 -0.3661 1.5289 -2.2129 5931TIP3 H274368 10.323 0.592 10.449 0.5446 0.4642 -0.6623 5932TIP3 OH274369 4.361 7.258 12.636 0.0354 0.2834 0.5165 5932TIP3 H174370 4.286 7.261 12.576 -0.3711 -0.7967 0.9447 5932TIP3 H274371 4.432 7.221 12.583 -0.2066 -0.2723 0.5721 5933TIP3 OH274372 2.719 9.933 4.246 0.0400 -0.0044 -0.1616 5933TIP3 H174373 2.694 9.932 4.154 1.1696 1.3197 -0.5060 5933TIP3 H274374 2.757 10.019 4.260 -2.9797 1.1140 2.3394 5934TIP3 OH274375 9.011 3.806 0.394 0.3828 0.3213 -0.0399 5934TIP3 H174376 9.076 3.809 0.464 2.1399 -2.5441 -1.3412 5934TIP3 H274377 8.957 3.730 0.414 -0.6778 0.9275 -0.5346 5935TIP3 OH274378 3.896 9.110 10.236 -0.0353 -0.1299 0.4712 5935TIP3 H174379 3.933 9.190 10.198 -2.2291 0.2668 -0.9928 5935TIP3 H274380 3.894 9.127 10.330 -1.3074 1.9830 0.1257 5936TIP3 OH274381 4.478 2.027 0.451 0.2412 0.5054 0.2473 5936TIP3 H174382 4.509 2.048 0.362 1.1262 -0.3198 0.3362 5936TIP3 H274383 4.554 2.043 0.507 0.5814 -1.6048 0.4742 5937TIP3 OH274384 0.947 11.383 10.534 0.2466 -0.2876 -0.1241 5937TIP3 H174385 0.895 11.319 10.485 -1.6004 0.6397 0.5494 5937TIP3 H274386 0.939 11.355 10.625 0.8281 -0.0416 0.0061 5938TIP3 OH274387 6.779 10.525 3.957 0.0860 -0.5534 0.0489 5938TIP3 H174388 6.761 10.546 4.048 0.1977 -0.7030 0.1048 5938TIP3 H274389 6.797 10.431 3.956 0.6041 -0.4540 -0.0443 5939TIP3 OH274390 3.267 0.685 8.446 0.2898 0.2741 0.1933 5939TIP3 H174391 3.344 0.640 8.411 -0.5087 1.2143 -3.1360 5939TIP3 H274392 3.297 0.775 8.460 -0.0193 0.4807 -0.4586 5940TIP3 OH274393 1.533 0.875 11.709 -0.0982 -0.0491 -0.0914 5940TIP3 H174394 1.506 0.922 11.788 -0.1185 -0.4228 0.1270 5940TIP3 H274395 1.451 0.860 11.661 -0.3686 -1.5707 0.7848 5941TIP3 OH274396 6.248 8.638 12.763 1.1592 0.2176 0.3928 5941TIP3 H174397 6.282 8.674 12.681 2.1082 0.6023 0.9433 5941TIP3 H274398 6.229 8.546 12.743 1.3186 0.3200 -0.2673 5942TIP3 OH274399 11.922 11.742 2.570 0.0938 0.4288 -0.2199 5942TIP3 H174400 11.930 11.705 2.658 -0.7776 -0.1021 -0.3458 5942TIP3 H274401 11.841 11.704 2.536 2.4013 -2.6656 -2.8547 5943TIP3 OH274402 2.266 7.080 10.735 0.3930 -0.0677 -0.2691 5943TIP3 H174403 2.328 7.149 10.759 0.6841 -0.4876 0.2140 5943TIP3 H274404 2.189 7.098 10.789 1.1527 -1.1778 1.2599 5944TIP3 OH274405 3.321 9.599 4.094 -0.0132 0.4702 0.0491 5944TIP3 H174406 3.318 9.673 4.033 2.6721 -0.4498 -1.3425 5944TIP3 H274407 3.277 9.528 4.047 1.1903 0.0330 -0.4422 5945TIP3 OH274408 7.893 0.050 9.936 0.5351 0.7021 0.5488 5945TIP3 H174409 7.922 0.140 9.949 2.4010 0.2639 -0.3019 5945TIP3 H274410 7.969 0.005 9.899 -1.2407 -0.4944 -1.9599 5946TIP3 OH274411 4.259 3.463 3.944 -0.1060 0.2695 -0.7266 5946TIP3 H174412 4.232 3.533 3.885 1.8427 2.3962 0.6859 5946TIP3 H274413 4.178 3.431 3.983 -1.1777 0.6779 -2.5295 5947TIP3 OH274414 1.746 8.854 3.223 -0.0790 0.0063 0.7646 5947TIP3 H174415 1.681 8.919 3.249 -1.0438 0.4745 -2.3859 5947TIP3 H274416 1.814 8.859 3.291 -2.6821 0.3427 3.5466 5948TIP3 OH274417 3.985 0.923 2.240 0.4849 -0.4766 0.4420 5948TIP3 H174418 3.976 0.914 2.335 -1.0663 -1.7039 0.2128 5948TIP3 H274419 3.917 0.985 2.214 2.3664 1.6943 0.3342 5949TIP3 OH274420 8.651 11.746 0.461 -0.2534 0.5946 0.2419 5949TIP3 H174421 8.576 11.743 0.521 0.1094 2.8765 0.9061 5949TIP3 H274422 8.653 11.836 0.430 1.0645 0.0743 -1.3126 5950TIP3 OH274423 9.213 5.612 9.813 0.7282 0.4149 -0.5118 5950TIP3 H174424 9.269 5.536 9.829 0.6714 0.5336 0.3401 5950TIP3 H274425 9.151 5.583 9.747 1.5116 0.1350 -1.1368 5951TIP3 OH274426 6.875 9.080 9.401 -0.3443 0.1168 0.2080 5951TIP3 H174427 6.800 9.113 9.352 -0.6607 1.1332 1.3194 5951TIP3 H274428 6.854 9.100 9.493 1.6942 1.3538 0.4732 5952TIP3 OH274429 10.322 6.815 12.459 0.3377 -0.2836 -0.1375 5952TIP3 H174430 10.344 6.723 12.473 1.6021 0.1866 1.1373 5952TIP3 H274431 10.358 6.835 12.373 -0.2583 -1.0563 -0.5854 5953TIP3 OH274432 6.917 6.027 0.432 -1.0766 -0.1126 0.2987 5953TIP3 H174433 6.869 6.104 0.400 0.4846 0.4924 -0.7716 5953TIP3 H274434 6.879 5.953 0.385 -0.9949 0.3528 -0.5209 5954TIP3 OH274435 2.171 1.312 0.586 0.5143 -0.0015 -0.5880 5954TIP3 H174436 2.101 1.375 0.604 -1.4339 -2.4086 0.9527 5954TIP3 H274437 2.125 1.233 0.557 2.7823 -1.0193 -1.6131 5955TIP3 OH274438 3.503 5.189 2.603 0.0280 0.2837 -0.5906 5955TIP3 H174439 3.504 5.093 2.593 -1.2986 -0.0593 1.8287 5955TIP3 H274440 3.492 5.222 2.514 -0.4974 -1.8712 -1.3852 5956TIP3 OH274441 1.935 11.760 3.609 -0.6095 -0.2457 0.0883 5956TIP3 H174442 1.895 11.811 3.538 0.0919 -1.2817 -1.0927 5956TIP3 H274443 1.875 11.687 3.623 0.3341 -1.3035 -1.0646 5957TIP3 OH274444 4.426 10.258 4.116 -0.0924 -0.2403 0.0165 5957TIP3 H174445 4.507 10.304 4.138 -0.8243 0.7744 0.6954 5957TIP3 H274446 4.415 10.274 4.022 -0.4495 1.2229 0.2778 5958TIP3 OH274447 4.706 2.963 4.509 0.4402 -0.1597 -0.4822 5958TIP3 H174448 4.658 2.915 4.577 -0.8569 0.7320 -0.7360 5958TIP3 H274449 4.642 2.977 4.439 1.4348 -0.0472 -1.3964 5959TIP3 OH274450 11.728 1.315 4.375 0.7257 -0.3006 -0.0625 5959TIP3 H174451 11.661 1.383 4.372 1.4164 0.4651 1.2024 5959TIP3 H274452 11.756 1.312 4.467 2.0323 -0.9928 -0.4549 5960TIP3 OH274453 11.512 9.597 9.087 0.8001 -0.0399 0.3812 5960TIP3 H174454 11.529 9.636 9.001 0.8671 -0.7029 0.0878 5960TIP3 H274455 11.487 9.671 9.143 0.5086 0.3585 -0.2708 5961TIP3 OH274456 0.203 10.295 10.120 0.0252 0.1272 -0.3329 5961TIP3 H174457 0.161 10.289 10.206 0.1154 -0.2737 -0.3139 5961TIP3 H274458 0.246 10.381 10.120 0.8718 -0.2728 0.4230 5962TIP3 OH274459 5.423 10.258 1.176 0.1454 -0.1488 0.5331 5962TIP3 H174460 5.501 10.216 1.141 0.0684 -0.1046 0.3102 5962TIP3 H274461 5.364 10.186 1.196 0.8973 -0.3256 2.3248 5963TIP3 OH274462 8.893 0.552 2.433 -0.1325 0.1931 -0.2469 5963TIP3 H174463 8.836 0.480 2.405 1.4244 -1.4032 0.5475 5963TIP3 H274464 8.982 0.516 2.428 0.6773 1.9880 0.4230 5964TIP3 OH274465 4.815 1.225 1.516 -0.0732 0.4072 -0.8271 5964TIP3 H174466 4.865 1.155 1.474 0.4182 1.4844 -2.0984 5964TIP3 H274467 4.746 1.247 1.454 -1.2092 0.0146 0.2417 5965TIP3 OH274468 9.140 9.531 11.500 0.1924 0.1002 0.3168 5965TIP3 H174469 9.079 9.502 11.433 -0.6174 -1.7148 1.7404 5965TIP3 H274470 9.108 9.616 11.528 -0.7850 -0.1383 -0.0463 5966TIP3 OH274471 2.995 0.735 0.637 -0.0839 -0.4058 -0.5443 5966TIP3 H174472 2.983 0.653 0.588 2.5575 -1.4339 0.3627 5966TIP3 H274473 2.971 0.713 0.727 0.7098 -0.2470 -0.2835 5967TIP3 OH274474 10.509 2.975 11.389 -0.2248 -0.4658 -0.1828 5967TIP3 H174475 10.487 2.891 11.350 0.6654 -0.6737 -0.2687 5967TIP3 H274476 10.432 3.030 11.375 -0.8069 -1.2527 -0.1501 5968TIP3 OH274477 6.011 1.041 7.798 -0.1431 0.0111 -0.2371 5968TIP3 H174478 6.042 1.077 7.715 0.2157 -1.2987 -0.6949 5968TIP3 H274479 6.088 1.042 7.855 0.1017 -0.8148 -0.5356 5969TIP3 OH274480 10.207 5.664 8.951 0.1042 -0.1092 0.2253 5969TIP3 H174481 10.132 5.714 8.983 1.6333 1.3172 1.8253 5969TIP3 H274482 10.210 5.683 8.857 0.3466 2.5255 0.6834 5970TIP3 OH274483 1.295 7.232 2.343 0.4898 0.2194 0.8530 5970TIP3 H174484 1.346 7.309 2.367 0.6441 1.1940 -2.2193 5970TIP3 H274485 1.231 7.265 2.280 0.5910 -2.1580 -0.5851 5971TIP3 OH274486 8.101 2.084 8.176 0.5907 -0.6609 -0.1392 5971TIP3 H174487 8.100 2.072 8.271 -1.6149 -1.8205 -0.2464 5971TIP3 H274488 8.014 2.058 8.147 1.6012 -1.6350 -2.6560 5972TIP3 OH274489 11.384 9.374 12.598 -0.0336 -0.1208 -0.8126 5972TIP3 H174490 11.288 9.370 12.596 -0.2287 2.7543 -1.6063 5972TIP3 H274491 11.409 9.375 12.505 0.3864 3.2019 -0.7734 5973TIP3 OH274492 0.997 6.797 10.353 -0.5729 0.3013 0.4815 5973TIP3 H174493 0.929 6.778 10.417 -1.5039 -1.0365 -0.8307 5973TIP3 H274494 1.000 6.893 10.347 -2.1852 0.3853 0.7357 5974TIP3 OH274495 1.209 5.107 1.001 -0.4050 0.1029 -0.3173 5974TIP3 H174496 1.139 5.163 0.968 -0.2531 0.8527 0.5861 5974TIP3 H274497 1.249 5.158 1.072 2.3239 0.5381 -2.0236 5975TIP3 OH274498 0.076 10.740 9.661 0.0837 -0.1249 0.0430 5975TIP3 H174499 0.129 10.710 9.587 2.0741 1.2246 0.8388 5975TIP3 H274500 0.005 10.676 9.667 1.9512 -2.4113 -0.7239 5976TIP3 OH274501 5.084 10.926 10.226 0.4232 -0.3948 -0.2670 5976TIP3 H174502 5.023 10.905 10.297 0.6208 0.5088 0.1883 5976TIP3 H274503 5.158 10.867 10.240 -0.7038 -2.1488 -1.3673 5977TIP3 OH274504 2.545 9.938 2.552 -0.7639 -0.1768 -0.6212 5977TIP3 H174505 2.456 9.915 2.581 -0.7700 -1.8956 -1.8855 5977TIP3 H274506 2.591 9.958 2.633 -2.1297 0.1323 0.1222 5978TIP3 OH274507 11.501 6.180 12.491 -0.0088 -0.0050 -0.4163 5978TIP3 H174508 11.439 6.154 12.559 -0.2603 2.5426 0.4090 5978TIP3 H274509 11.467 6.140 12.411 -3.1633 1.8727 -0.1295 5979TIP3 OH274510 6.789 3.375 1.475 0.2768 -0.2637 0.1188 5979TIP3 H174511 6.804 3.456 1.523 0.7722 -0.5685 0.4893 5979TIP3 H274512 6.749 3.402 1.393 -0.0333 0.3145 0.4558 5980TIP3 OH274513 1.177 0.299 11.553 -0.0969 0.2171 0.7098 5980TIP3 H174514 1.166 0.374 11.611 -1.1495 -0.1899 1.0638 5980TIP3 H274515 1.241 0.242 11.598 1.0575 1.0854 0.2195 5981TIP3 OH274516 6.348 3.157 8.750 0.1827 0.0054 0.3923 5981TIP3 H174517 6.389 3.108 8.678 0.4805 0.3319 0.3376 5981TIP3 H274518 6.410 3.148 8.822 -0.3290 -0.7046 0.7552 5982TIP3 OH274519 10.808 9.532 9.508 0.6125 0.5064 0.5281 5982TIP3 H174520 10.868 9.513 9.580 -0.3418 0.2198 1.2747 5982TIP3 H274521 10.731 9.478 9.526 -0.5864 2.1407 0.5758 5983TIP3 OH274522 11.900 6.764 12.826 0.9211 -0.1618 -0.1000 5983TIP3 H174523 11.866 6.774 12.915 0.9910 -0.2947 -0.0579 5983TIP3 H274524 11.965 6.833 12.817 1.4457 -0.6006 0.2094 5984TIP3 OH274525 11.282 2.708 1.487 -0.1898 -0.0449 -0.2991 5984TIP3 H174526 11.292 2.801 1.507 0.1981 0.0305 -0.8266 5984TIP3 H274527 11.272 2.667 1.573 3.1349 0.0706 0.2848 5985TIP3 OH274528 10.408 3.659 3.358 -0.0652 -0.3999 -0.2165 5985TIP3 H174529 10.347 3.732 3.353 -2.6581 -2.2297 1.7082 5985TIP3 H274530 10.366 3.588 3.309 2.6779 -0.5534 -2.6133 5986TIP3 OH274531 1.474 4.385 1.193 -0.3517 -0.3943 -0.7103 5986TIP3 H174532 1.511 4.313 1.142 -0.6818 -0.0014 -1.5240 5986TIP3 H274533 1.461 4.455 1.129 -0.7607 0.1165 -0.0752 5987TIP3 OH274534 0.635 0.057 2.575 0.5802 -0.5404 0.5788 5987TIP3 H174535 0.604 0.049 2.665 0.6503 -0.1697 0.6346 5987TIP3 H274536 0.563 0.023 2.521 -0.6195 1.7946 0.5942 5988TIP3 OH274537 2.267 0.568 11.756 0.2916 -0.1775 -0.5282 5988TIP3 H174538 2.321 0.539 11.829 -2.3079 -1.6245 0.9834 5988TIP3 H274539 2.238 0.655 11.781 1.1980 0.2616 -0.9544 5989TIP3 OH274540 2.801 3.399 2.832 -0.1707 0.3821 0.6425 5989TIP3 H174541 2.750 3.464 2.784 -1.4202 -0.9181 0.1570 5989TIP3 H274542 2.754 3.387 2.914 -0.3309 -0.3817 0.4472 5990TIP3 OH274543 10.639 9.009 10.788 -0.0748 -0.0652 0.6026 5990TIP3 H174544 10.663 9.095 10.753 -0.8940 1.2647 3.0575 5990TIP3 H274545 10.545 9.001 10.770 0.0311 -0.5584 0.2289 5991TIP3 OH274546 8.733 6.906 12.165 -0.1801 -0.6208 -0.1237 5991TIP3 H174547 8.772 6.885 12.080 1.4415 -1.0227 0.6977 5991TIP3 H274548 8.727 6.822 12.210 1.5808 -0.0913 1.2093 5992TIP3 OH274549 1.572 9.628 1.156 -0.1345 0.0856 0.4523 5992TIP3 H174550 1.593 9.615 1.063 1.3144 0.5096 0.6990 5992TIP3 H274551 1.511 9.702 1.157 0.1651 0.3423 -0.1223 5993TIP3 OH274552 3.237 1.294 12.563 -0.7721 0.3506 -0.3121 5993TIP3 H174553 3.316 1.311 12.613 -1.2910 -1.1180 1.1294 5993TIP3 H274554 3.238 1.199 12.548 -1.9451 0.3857 -0.7606 5994TIP3 OH274555 6.157 0.728 1.770 -0.1987 -0.3261 0.4459 5994TIP3 H174556 6.108 0.661 1.818 -0.2447 -0.4211 0.2687 5994TIP3 H274557 6.174 0.797 1.835 -2.8751 0.9641 -0.0898 5995TIP3 OH274558 10.758 3.350 7.931 -0.5089 0.6677 -0.3792 5995TIP3 H174559 10.685 3.304 7.889 -0.8285 0.0584 0.7816 5995TIP3 H274560 10.740 3.342 8.025 1.3172 0.0784 -0.0428 5996TIP3 OH274561 6.195 0.644 3.044 -0.4339 0.4101 0.3451 5996TIP3 H174562 6.206 0.688 3.128 -0.6811 0.7831 0.1823 5996TIP3 H274563 6.235 0.703 2.980 -1.7809 0.9574 -0.0229 5997TIP3 OH274564 5.207 9.502 11.144 -0.2119 -0.0338 0.2536 5997TIP3 H174565 5.115 9.505 11.117 0.3909 0.8774 -1.9855 5997TIP3 H274566 5.255 9.529 11.066 1.8256 2.1465 2.0845 5998TIP3 OH274567 0.152 6.142 1.857 -0.8362 0.5578 -0.3581 5998TIP3 H174568 0.135 6.233 1.831 -1.3150 1.2421 2.0902 5998TIP3 H274569 0.241 6.125 1.826 -0.3675 2.2022 -0.0143 5999TIP3 OH274570 6.274 1.030 9.149 -0.2364 0.2032 -0.0626 5999TIP3 H174571 6.352 1.006 9.199 -0.4102 1.4118 0.8126 5999TIP3 H274572 6.252 0.951 9.100 1.1603 -0.3500 0.1735 6000TIP3 OH274573 3.803 9.851 1.830 0.3096 -0.4237 0.2859 6000TIP3 H174574 3.852 9.910 1.888 0.7589 -0.7143 0.2080 6000TIP3 H274575 3.850 9.768 1.836 0.0742 -0.5856 -0.1224 6001TIP3 OH274576 11.129 4.495 11.991 0.1521 0.2289 -0.1123 6001TIP3 H174577 11.113 4.435 12.064 -1.0693 -0.7623 -1.1380 6001TIP3 H274578 11.042 4.523 11.964 0.5859 0.6506 -1.1169 6002TIP3 OH274579 10.554 4.038 2.012 0.2813 -0.2847 0.4087 6002TIP3 H174580 10.523 4.124 1.982 -1.5455 -1.0507 -0.0271 6002TIP3 H274581 10.625 4.015 1.951 -0.0435 0.3755 -0.2354 6003TIP3 OH274582 2.146 4.771 4.226 0.1954 -0.5980 0.6310 6003TIP3 H174583 2.059 4.808 4.214 0.7773 0.1040 -1.9444 6003TIP3 H274584 2.144 4.734 4.315 -2.5476 -0.2311 0.8070 6004TIP3 OH274585 6.678 11.039 9.783 -0.1196 -0.1882 -0.0967 6004TIP3 H174586 6.692 11.005 9.694 -1.2467 -0.2427 -0.2708 6004TIP3 H274587 6.765 11.046 9.820 0.3552 -0.3386 -1.1527 6005TIP3 OH274588 5.769 1.686 9.523 0.0904 0.0450 -0.3093 6005TIP3 H174589 5.706 1.755 9.545 1.3461 1.0442 0.3084 6005TIP3 H274590 5.768 1.628 9.599 -0.7648 -0.4845 -0.7105 6006TIP3 OH274591 2.449 8.498 0.366 -0.1024 0.4144 0.3010 6006TIP3 H174592 2.504 8.440 0.418 -0.2881 -0.7443 -0.7505 6006TIP3 H274593 2.359 8.476 0.393 -0.1684 0.2618 -0.0321 6007TIP3 OH274594 1.000 10.835 8.568 -0.1129 0.6410 -0.2184 6007TIP3 H174595 0.997 10.880 8.652 1.3471 0.3665 0.0111 6007TIP3 H274596 0.924 10.867 8.521 0.1812 2.3848 0.4116 6008TIP3 OH274597 4.815 4.523 3.330 0.1187 0.9559 0.3234 6008TIP3 H174598 4.840 4.588 3.265 1.9975 2.6767 2.6229 6008TIP3 H274599 4.753 4.568 3.387 -0.0851 0.0646 0.8319 6009TIP3 OH274600 9.414 3.910 1.293 0.5841 -0.3875 0.5991 6009TIP3 H174601 9.458 3.952 1.368 -0.0484 0.5532 0.4588 6009TIP3 H274602 9.322 3.932 1.304 0.3692 -0.9691 0.0015 6010TIP3 OH274603 8.952 11.535 1.482 -0.1412 0.4845 -0.6518 6010TIP3 H174604 8.873 11.525 1.535 -1.4121 0.4978 -2.4168 6010TIP3 H274605 8.957 11.452 1.433 0.6149 0.7103 -0.9613 6011TIP3 OH274606 8.053 9.124 9.269 0.1425 0.0532 0.3202 6011TIP3 H174607 7.964 9.155 9.253 0.4962 0.7118 -0.4574 6011TIP3 H274608 8.082 9.175 9.344 -0.2449 -0.3940 0.7781 6012TIP3 OH274609 0.666 9.273 0.467 -0.1997 0.2002 0.2282 6012TIP3 H174610 0.754 9.286 0.432 -0.2720 -0.0815 -0.0640 6012TIP3 H274611 0.679 9.221 0.547 -0.1948 -0.9219 -0.4807 6013TIP3 OH274612 7.945 2.604 11.401 0.0062 0.2408 -0.3148 6013TIP3 H174613 7.991 2.661 11.340 0.1053 -0.7376 -1.1909 6013TIP3 H274614 7.925 2.660 11.476 1.1661 1.0999 -0.6164 6014TIP3 OH274615 2.031 10.247 1.074 0.2876 -0.0397 0.0654 6014TIP3 H174616 1.989 10.165 1.051 -0.1406 -0.0261 0.7508 6014TIP3 H274617 2.120 10.223 1.100 0.4635 -0.1642 -0.6470 6015TIP3 OH274618 0.403 10.316 11.220 -0.1258 -0.1390 -0.0885 6015TIP3 H174619 0.367 10.404 11.229 -0.0316 -0.1779 0.7331 6015TIP3 H274620 0.498 10.328 11.219 -0.1061 -0.2509 0.2996 6016TIP3 OH274621 5.278 7.137 12.184 0.1577 -0.6810 -0.1622 6016TIP3 H174622 5.234 7.094 12.110 2.5614 0.5499 -2.4698 6016TIP3 H274623 5.355 7.179 12.146 0.7860 1.2536 2.8385 6017TIP3 OH274624 8.090 5.645 9.134 0.3050 -0.3119 0.1741 6017TIP3 H174625 8.044 5.722 9.166 0.5773 -0.5874 1.2714 6017TIP3 H274626 8.181 5.660 9.157 0.3374 -1.0347 0.5527 6018TIP3 OH274627 8.535 5.565 11.097 0.3435 0.1689 0.3352 6018TIP3 H174628 8.615 5.610 11.070 0.1937 1.2017 1.4913 6018TIP3 H274629 8.481 5.563 11.018 0.9442 0.7588 -0.1071 6019TIP3 OH274630 2.658 8.223 12.857 -0.3568 0.0831 0.2235 6019TIP3 H174631 2.701 8.309 12.860 -2.0911 1.1032 -1.5583 6019TIP3 H274632 2.595 8.225 12.928 -1.8958 1.2226 -1.1051 6020TIP3 OH274633 4.640 3.798 9.941 -0.6180 -0.7081 -0.1749 6020TIP3 H174634 4.690 3.723 9.972 2.9462 2.1616 1.6959 6020TIP3 H274635 4.653 3.798 9.846 -0.3369 -2.1363 -0.1619 6021TIP3 OH274636 2.376 0.622 7.879 0.3036 -0.0517 -0.1389 6021TIP3 H174637 2.367 0.571 7.799 2.0340 0.5317 -0.7611 6021TIP3 H274638 2.412 0.561 7.943 0.0731 -0.2098 -0.1593 6022TIP3 OH274639 0.661 3.617 0.873 -0.8231 -0.0216 -0.7344 6022TIP3 H174640 0.723 3.569 0.928 -0.1449 1.5940 -0.0112 6022TIP3 H274641 0.708 3.631 0.791 -0.8552 -0.2155 -0.7857 6023TIP3 OH274642 3.046 10.935 3.908 0.0614 -0.1446 -0.0741 6023TIP3 H174643 2.967 10.883 3.892 -1.7336 1.9262 1.4585 6023TIP3 H274644 3.059 10.984 3.827 0.0727 -0.8264 -0.4989 6024TIP3 OH274645 7.454 7.372 2.323 0.3393 -0.5556 0.1607 6024TIP3 H174646 7.543 7.354 2.356 -0.0604 -1.2969 0.8596 6024TIP3 H274647 7.406 7.401 2.401 -0.1975 -0.7618 -0.0971 6025TIP3 OH274648 0.558 1.881 8.243 0.1185 0.1436 0.1253 6025TIP3 H174649 0.480 1.928 8.274 -0.1796 0.2213 -0.7102 6025TIP3 H274650 0.581 1.822 8.315 0.0084 0.9806 0.8623 6026TIP3 OH274651 9.529 11.394 10.883 0.1012 -0.1975 0.1515 6026TIP3 H174652 9.453 11.364 10.931 0.3285 -1.2853 -0.1426 6026TIP3 H274653 9.553 11.477 10.924 -2.2798 1.0981 -0.8694 6027TIP3 OH274654 4.717 10.514 1.150 0.1052 -0.1025 -0.2814 6027TIP3 H174655 4.771 10.452 1.200 0.3719 0.7068 0.4710 6027TIP3 H274656 4.643 10.533 1.207 -1.2383 -1.5366 -1.4896 6028TIP3 OH274657 5.497 8.011 2.006 0.0806 0.6856 0.4312 6028TIP3 H174658 5.522 7.920 2.022 1.3392 0.3280 -2.7996 6028TIP3 H274659 5.419 8.005 1.950 0.3815 1.5408 -0.1028 6029TIP3 OH274660 7.586 6.648 8.819 -0.3420 -0.2898 -0.1065 6029TIP3 H174661 7.523 6.719 8.816 -0.2963 -0.1818 1.2280 6029TIP3 H274662 7.550 6.586 8.882 -0.6946 -1.7741 -1.6916 6030TIP3 OH274663 8.636 1.729 11.741 -0.6027 -0.7368 0.5802 6030TIP3 H174664 8.646 1.816 11.703 -1.6969 -0.8213 0.0457 6030TIP3 H274665 8.687 1.732 11.822 -0.2979 0.2699 0.3621 6031TIP3 OH274666 3.168 2.801 2.160 0.0601 -0.1408 0.0135 6031TIP3 H174667 3.085 2.848 2.169 0.2053 -0.0265 0.8511 6031TIP3 H274668 3.176 2.785 2.066 -0.1444 1.2244 -0.2517 6032TIP3 OH274669 3.411 7.944 11.136 0.3970 0.6320 0.3775 6032TIP3 H174670 3.422 7.953 11.231 0.9020 1.0667 0.2863 6032TIP3 H274671 3.325 7.980 11.118 0.0820 0.0645 0.7361 6033TIP3 OH274672 0.248 3.859 2.058 0.2143 -0.2353 -0.5816 6033TIP3 H174673 0.289 3.900 2.134 -0.2249 0.2752 -0.6188 6033TIP3 H274674 0.262 3.765 2.071 1.4355 -0.0707 -0.6202 6034TIP3 OH274675 6.568 2.311 4.614 -0.4232 -0.4440 0.4057 6034TIP3 H174676 6.639 2.256 4.647 0.2119 -0.1546 -0.4535 6034TIP3 H274677 6.564 2.384 4.676 1.9324 1.0221 -1.0266 6035TIP3 OH274678 3.603 6.100 3.875 -0.4671 0.2656 0.1357 6035TIP3 H174679 3.589 6.026 3.815 1.5859 -1.6257 1.7891 6035TIP3 H274680 3.697 6.116 3.870 -0.5010 1.0729 1.6929 6036TIP3 OH274681 10.431 0.353 4.903 0.3565 -0.0569 -0.1366 6036TIP3 H174682 10.422 0.258 4.914 -3.0290 -0.1495 -2.4382 6036TIP3 H274683 10.481 0.364 4.822 -1.0502 0.0423 -1.0129 6037TIP3 OH274684 5.524 5.531 2.416 0.1079 -0.4510 -0.3930 6037TIP3 H174685 5.525 5.539 2.512 1.1186 -0.2618 -0.4081 6037TIP3 H274686 5.538 5.437 2.400 -1.4863 -0.7216 -0.3524 6038TIP3 OH274687 11.610 6.325 1.975 -0.0954 -0.5965 -0.1074 6038TIP3 H174688 11.698 6.315 2.011 -0.2800 -0.0599 0.5179 6038TIP3 H274689 11.614 6.283 1.890 1.1369 0.5559 -0.6482 6039TIP3 OH274690 7.413 2.002 3.083 0.2843 0.3116 -0.1074 6039TIP3 H174691 7.474 2.062 3.039 -0.1004 0.3366 -0.6205 6039TIP3 H274692 7.331 2.013 3.035 -0.0462 0.0743 0.4044 6040TIP3 OH274693 11.714 5.208 12.201 -0.0357 0.5518 -0.5317 6040TIP3 H174694 11.682 5.294 12.229 1.0445 1.1679 -1.1218 6040TIP3 H274695 11.640 5.170 12.154 -0.8568 0.7382 0.5625 6041TIP3 OH274696 6.018 5.516 4.243 0.3465 -0.0540 0.2865 6041TIP3 H174697 5.941 5.489 4.294 -1.0735 0.8087 -1.2791 6041TIP3 H274698 5.986 5.523 4.153 2.6095 -0.9222 -0.6619 6042TIP3 OH274699 5.786 0.647 9.239 0.0237 -0.0713 -0.3833 6042TIP3 H174700 5.881 0.646 9.254 0.1327 -1.0253 -1.0441 6042TIP3 H274701 5.769 0.735 9.203 -0.2310 2.2670 4.5819 6043TIP3 OH274702 4.199 8.692 5.228 0.1615 -0.1817 -0.1481 6043TIP3 H174703 4.172 8.747 5.155 0.3602 0.5583 0.3218 6043TIP3 H274704 4.118 8.661 5.267 0.0286 0.4284 0.0663 6044TIP3 OH274705 7.071 3.587 11.435 0.2305 0.4521 0.2874 6044TIP3 H174706 7.035 3.652 11.496 -0.8772 0.2337 -0.0979 6044TIP3 H274707 7.154 3.561 11.473 0.0958 1.1706 1.1019 6045TIP3 OH274708 1.477 2.826 9.789 -0.4394 -0.1865 0.1153 6045TIP3 H174709 1.534 2.902 9.799 0.7412 -1.3048 3.0163 6045TIP3 H274710 1.536 2.752 9.788 -1.7019 -1.2808 1.4525 6046TIP3 OH274711 0.168 3.355 9.264 -0.5922 -0.1170 -0.6385 6046TIP3 H174712 0.232 3.424 9.245 0.8477 -1.2286 -0.0005 6046TIP3 H274713 0.123 3.340 9.181 -0.7161 1.3591 -0.8627 6047TIP3 OH274714 7.229 1.368 11.736 -0.2395 -0.0074 0.1709 6047TIP3 H174715 7.273 1.431 11.793 -0.8977 1.5728 -0.9882 6047TIP3 H274716 7.269 1.380 11.651 -1.4956 0.0279 -0.4413 6048TIP3 OH274717 8.121 11.508 4.381 0.2296 -0.1889 0.2460 6048TIP3 H174718 8.114 11.603 4.373 -0.5868 -0.2356 0.3555 6048TIP3 H274719 8.214 11.492 4.395 0.3537 0.6037 0.3651 6049TIP3 OH274720 6.396 10.940 9.649 0.1888 0.1861 0.1745 6049TIP3 H174721 6.359 11.014 9.698 -1.8685 -0.3729 -0.4350 6049TIP3 H274722 6.460 10.901 9.709 0.1847 1.5411 1.0904 6050TIP3 OH274723 11.455 5.602 12.513 0.2232 -0.4685 0.2015 6050TIP3 H174724 11.468 5.614 12.607 3.0558 -0.2692 -0.1379 6050TIP3 H274725 11.439 5.690 12.480 2.5791 -0.0175 0.1190 6051TIP3 OH274726 7.157 6.781 5.139 0.2058 -0.0873 0.1298 6051TIP3 H174727 7.192 6.867 5.164 -0.8749 0.8264 -1.3043 6051TIP3 H274728 7.180 6.772 5.047 0.2624 -1.3353 0.2590 6052TIP3 OH274729 7.579 8.172 2.754 -0.6465 0.2871 0.0325 6052TIP3 H174730 7.522 8.239 2.714 0.3688 0.6565 -0.8371 6052TIP3 H274731 7.524 8.132 2.822 -2.0467 0.4468 -0.9459 6053TIP3 OH274732 2.188 3.461 2.175 0.4186 -0.0047 0.4156 6053TIP3 H174733 2.243 3.522 2.224 -0.3595 2.2253 -1.2748 6053TIP3 H274734 2.104 3.462 2.221 0.0354 1.2249 -0.2413 6054TIP3 OH274735 1.410 6.187 3.746 -0.4403 -0.3808 -0.6289 6054TIP3 H174736 1.442 6.275 3.726 0.0455 -0.3583 0.2173 6054TIP3 H274737 1.465 6.157 3.819 -1.9684 -0.5589 0.4922 6055TIP3 OH274738 5.552 8.920 4.239 -0.3305 0.1467 0.0901 6055TIP3 H174739 5.497 8.994 4.214 0.4126 0.9793 0.8478 6055TIP3 H274740 5.599 8.950 4.317 1.1471 -0.5641 -0.4907 6056TIP3 OH274741 5.097 3.947 0.010 0.4348 0.2919 0.0574 6056TIP3 H174742 5.173 3.994 0.044 -0.6329 0.5054 2.3552 6056TIP3 H274743 5.029 3.960 0.076 -0.5381 -2.7645 -0.1767 6057TIP3 OH274744 4.268 -0.027 2.641 -0.0578 0.4827 0.6936 6057TIP3 H174745 4.307 0.035 2.580 1.8839 -0.3964 0.9965 6057TIP3 H274746 4.178 0.005 2.652 -0.3379 0.9757 -2.1787 6058TIP3 OH274747 10.775 11.595 12.287 0.1178 -0.2044 0.2933 6058TIP3 H174748 10.846 11.632 12.234 0.8010 1.2069 2.1022 6058TIP3 H274749 10.779 11.643 12.369 -1.5639 -1.6218 1.2632 6059TIP3 OH274750 6.952 3.573 8.802 0.3285 -0.0395 0.5380 6059TIP3 H174751 6.872 3.564 8.854 -0.0160 0.8700 0.1910 6059TIP3 H274752 6.995 3.651 8.838 -0.0505 0.7664 -0.6905 6060TIP3 OH274753 0.547 6.387 10.116 -0.0315 0.3785 -0.3069 6060TIP3 H174754 0.510 6.303 10.142 0.4352 -0.4109 -2.0819 6060TIP3 H274755 0.626 6.365 10.067 0.7437 1.9086 0.1714 6061TIP3 OH274756 6.615 11.691 0.802 -0.1799 -0.4864 -0.1305 6061TIP3 H174757 6.688 11.752 0.791 0.5761 -1.4564 -0.6397 6061TIP3 H274758 6.641 11.614 0.751 -0.5056 -1.7645 1.5629 6062TIP3 OH274759 8.668 0.460 11.223 -0.3834 -0.4317 -0.4724 6062TIP3 H174760 8.723 0.388 11.255 0.5823 -0.7293 -2.5961 6062TIP3 H274761 8.689 0.534 11.281 1.0432 -0.9997 -0.2116 6063TIP3 OH274762 6.482 4.855 9.971 0.4597 -0.2161 -0.0121 6063TIP3 H174763 6.388 4.838 9.969 0.3314 0.4489 -1.1600 6063TIP3 H274764 6.490 4.947 9.943 1.4772 -0.4190 -0.4446 6064TIP3 OH274765 2.678 11.084 12.027 0.5036 0.1717 -0.0409 6064TIP3 H174766 2.720 11.166 12.003 -0.2659 0.7444 0.5156 6064TIP3 H274767 2.750 11.026 12.053 1.1413 0.3375 -1.3283 6065TIP3 OH274768 11.172 3.601 0.587 0.0671 0.3019 0.2275 6065TIP3 H174769 11.095 3.641 0.545 -0.5367 -0.7952 0.2409 6065TIP3 H274770 11.140 3.516 0.617 0.8003 0.5754 1.8797 6066TIP3 OH274771 10.532 8.063 2.425 0.2238 -0.3630 -0.0093 6066TIP3 H174772 10.593 8.100 2.361 0.2301 0.9700 0.7216 6066TIP3 H274773 10.587 8.008 2.481 0.3927 -0.7516 -0.5518 6067TIP3 OH274774 9.693 6.826 9.447 -0.3601 -0.1001 -0.1231 6067TIP3 H174775 9.756 6.761 9.477 0.7163 0.6044 -0.8218 6067TIP3 H274776 9.730 6.862 9.366 -1.2439 0.9224 -0.1105 6068TIP3 OH274777 4.187 11.504 10.898 0.0499 0.6695 0.0758 6068TIP3 H174778 4.145 11.559 10.964 1.5227 -0.3017 1.9406 6068TIP3 H274779 4.149 11.417 10.910 1.3972 0.1318 0.7432 6069TIP3 OH274780 0.551 1.503 8.709 -0.6747 0.3442 -0.5698 6069TIP3 H174781 0.530 1.409 8.704 -0.6635 0.2930 0.2188 6069TIP3 H274782 0.485 1.545 8.654 -0.5818 -0.1394 -1.0606 6070TIP3 OH274783 1.772 7.699 1.797 0.4326 0.6707 0.5446 6070TIP3 H174784 1.709 7.731 1.733 0.5405 0.7516 0.4775 6070TIP3 H274785 1.789 7.608 1.773 0.9435 0.8848 0.0839 6071TIP3 OH274786 7.353 10.223 11.156 -0.1787 0.2548 -0.4090 6071TIP3 H174787 7.393 10.302 11.193 0.9377 -0.8535 0.8439 6071TIP3 H274788 7.269 10.215 11.200 1.0488 -0.9423 1.9066 6072TIP3 OH274789 10.611 11.743 1.618 -0.2178 0.6411 -0.3705 6072TIP3 H174790 10.544 11.676 1.608 0.9739 -0.4689 -1.1983 6072TIP3 H274791 10.633 11.740 1.712 0.2220 -0.5617 -0.4881 6073TIP3 OH274792 8.968 11.072 9.288 0.7034 0.0273 0.3153 6073TIP3 H174793 8.965 11.076 9.192 1.4206 -2.6182 0.1117 6073TIP3 H274794 8.956 10.980 9.309 3.7461 -0.0232 2.5982 6074TIP3 OH274795 10.708 11.314 2.955 -0.0219 -0.5454 -0.7962 6074TIP3 H174796 10.654 11.382 2.915 -0.9576 -0.1052 1.1272 6074TIP3 H274797 10.699 11.239 2.896 1.2448 0.9997 -3.1003 6075TIP3 OH274798 6.956 9.457 12.209 -0.1707 0.0451 0.0538 6075TIP3 H174799 6.991 9.539 12.174 -0.4997 0.6107 1.0289 6075TIP3 H274800 6.879 9.439 12.155 -0.6593 0.8929 0.4707 6076TIP3 OH274801 7.081 6.959 11.617 0.0831 0.1399 -0.1020 6076TIP3 H174802 7.125 6.886 11.573 -1.0531 -0.0796 -0.8974 6076TIP3 H274803 7.032 6.918 11.689 3.0867 0.6310 2.4566 6077TIP3 OH274804 6.342 11.814 0.776 -0.4264 0.1828 0.2973 6077TIP3 H174805 6.289 11.738 0.799 -0.9939 -0.1962 -1.9994 6077TIP3 H274806 6.424 11.777 0.744 0.0689 0.6410 1.0114 6078TIP3 OH274807 10.351 7.809 11.391 0.2015 0.1074 -0.2708 6078TIP3 H174808 10.309 7.727 11.366 -0.2918 0.3725 -0.3343 6078TIP3 H274809 10.342 7.866 11.314 1.8271 -0.2437 -0.7631 6079TIP3 OH274810 10.264 6.137 0.571 -0.2804 0.3425 -0.5136 6079TIP3 H174811 10.252 6.114 0.663 0.6746 -0.3886 -0.5596 6079TIP3 H274812 10.336 6.200 0.572 0.5169 -0.5457 -0.8537 6080TIP3 OH274813 10.364 8.962 0.065 -0.1976 -0.6658 0.2590 6080TIP3 H174814 10.414 9.033 0.104 1.1637 -1.7791 0.6037 6080TIP3 H274815 10.422 8.924 -0.001 -1.1269 -1.1048 -0.3411 6081TIP3 OH274816 2.119 5.891 0.408 -0.0555 -0.5290 0.0301 6081TIP3 H174817 2.060 5.817 0.390 -0.5252 -0.2113 0.2429 6081TIP3 H274818 2.159 5.910 0.323 -0.7264 -0.3571 -0.2593 6082TIP3 OH274819 5.373 8.441 1.131 -0.1688 0.0389 -0.0941 6082TIP3 H174820 5.397 8.510 1.070 -0.1431 -1.2687 -1.6397 6082TIP3 H274821 5.406 8.360 1.090 2.7536 -0.6684 3.1285 6083TIP3 OH274822 6.713 2.102 0.983 -0.3952 -0.0175 -0.2766 6083TIP3 H174823 6.788 2.052 1.015 -1.9246 -1.5491 1.1915 6083TIP3 H274824 6.705 2.079 0.891 -0.7220 -2.1834 0.2294 6084TIP3 OH274825 9.959 9.423 1.970 0.5148 -0.8479 -0.1686 6084TIP3 H174826 9.886 9.468 1.927 0.4301 1.2088 1.9122 6084TIP3 H274827 10.035 9.443 1.915 -0.0780 -0.9242 -1.0314 6085TIP3 OH274828 0.699 2.589 10.657 -0.3568 -0.0368 -0.3670 6085TIP3 H174829 0.749 2.644 10.717 -1.0981 0.9114 -0.5989 6085TIP3 H274830 0.735 2.608 10.571 -0.8639 0.3890 -0.4928 6086TIP3 OH274831 7.126 1.307 12.155 -0.5012 0.4254 -0.0654 6086TIP3 H174832 7.198 1.370 12.149 1.5189 -1.5500 1.5400 6086TIP3 H274833 7.074 1.337 12.229 0.2507 0.4218 0.4765 6087TIP3 OH274834 11.376 7.886 9.459 -0.3115 0.4109 -0.4149 6087TIP3 H174835 11.419 7.835 9.389 2.5641 -1.3430 2.3356 6087TIP3 H274836 11.438 7.956 9.478 0.1849 -0.5536 1.8634 6088TIP3 OH274837 8.038 3.296 1.622 0.2186 -0.5698 0.6617 6088TIP3 H174838 8.122 3.302 1.576 1.0588 -1.3879 2.0248 6088TIP3 H274839 7.981 3.359 1.576 1.2516 -0.7290 -0.9190 6089TIP3 OH274840 7.474 8.829 0.276 0.1161 0.2744 0.5535 6089TIP3 H174841 7.380 8.828 0.294 0.1919 0.4855 0.9634 6089TIP3 H274842 7.515 8.850 0.360 0.4577 1.5871 0.0875 6090TIP3 OH274843 11.249 5.205 10.232 -0.2113 0.4870 0.5404 6090TIP3 H174844 11.339 5.210 10.201 -0.0684 2.1046 1.1297 6090TIP3 H274845 11.257 5.193 10.327 -0.6460 -2.1517 0.3174 6091TIP3 OH274846 4.347 3.085 9.033 0.3212 -0.0156 0.3317 6091TIP3 H174847 4.407 3.085 8.958 -0.2723 -0.4481 -0.1517 6091TIP3 H274848 4.305 2.999 9.030 -0.2817 0.2611 0.6909 6092TIP3 OH274849 9.787 2.836 0.829 0.0029 0.0052 0.4387 6092TIP3 H174850 9.806 2.808 0.919 -0.7840 -1.3020 0.2188 6092TIP3 H274851 9.823 2.767 0.774 -0.1900 0.4302 -0.2326 6093TIP3 OH274852 1.891 6.954 12.236 -0.1166 -0.4597 -0.1350 6093TIP3 H174853 1.852 6.866 12.236 -0.9230 -0.1043 -0.4112 6093TIP3 H274854 1.840 7.003 12.172 -0.8977 0.7443 1.3469 6094TIP3 OH274855 6.773 4.831 10.557 0.4120 0.2255 0.5622 6094TIP3 H174856 6.845 4.771 10.537 -0.6171 -0.6656 -0.6758 6094TIP3 H274857 6.709 4.776 10.603 -0.9556 0.0654 -1.4264 6095TIP3 OH274858 4.800 7.957 2.688 -0.0350 -0.6039 -0.5059 6095TIP3 H174859 4.863 8.029 2.686 -1.4504 0.6874 -1.5132 6095TIP3 H274860 4.848 7.882 2.654 1.3928 -0.0641 0.2523 6096TIP3 OH274861 5.340 8.390 0.263 -1.0043 -0.1803 -0.2988 6096TIP3 H174862 5.249 8.364 0.278 -0.6475 -1.2110 0.1832 6096TIP3 H274863 5.391 8.315 0.292 0.0534 0.8162 0.5302 6097TIP3 OH274864 7.498 3.327 11.507 0.1085 -0.9815 0.3754 6097TIP3 H174865 7.574 3.269 11.505 0.1484 -0.9511 0.9239 6097TIP3 H274866 7.532 3.410 11.540 0.7466 0.4342 -3.3206 6098TIP3 OH274867 11.150 9.505 9.542 -0.1582 0.0022 -0.2718 6098TIP3 H174868 11.070 9.544 9.508 -0.3388 -0.7138 -0.6670 6098TIP3 H274869 11.138 9.506 9.637 -0.9926 -0.8559 -0.3598 6099TIP3 OH274870 5.790 6.620 12.322 0.0298 -0.0304 -0.3408 6099TIP3 H174871 5.769 6.574 12.404 -0.5245 -0.5882 -0.7814 6099TIP3 H274872 5.704 6.644 12.286 0.2874 0.5878 -0.5465 6100TIP3 OH274873 0.429 5.325 5.013 0.2609 -0.2595 0.5003 6100TIP3 H174874 0.391 5.238 5.007 -0.5077 0.1202 -0.4851 6100TIP3 H274875 0.354 5.385 5.005 0.7820 0.4869 1.0818 6101TIP3 OH274876 10.120 0.020 11.725 0.1343 -0.3630 -0.4761 6101TIP3 H174877 10.102 -0.010 11.636 0.7233 -0.8644 -0.4364 6101TIP3 H274878 10.209 0.055 11.721 0.2485 -0.5907 -0.0439 6102TIP3 OH274879 11.361 6.271 3.688 0.2426 0.4655 0.0796 6102TIP3 H174880 11.300 6.342 3.667 -0.3537 -0.3560 -1.0776 6102TIP3 H274881 11.441 6.315 3.715 -0.5760 1.5699 0.7981 6103TIP3 OH274882 3.805 3.859 9.791 0.5517 0.5345 -0.2830 6103TIP3 H174883 3.889 3.888 9.756 1.1049 -0.8061 -0.1555 6103TIP3 H274884 3.770 3.935 9.837 2.1434 0.8619 0.4689 6104TIP3 OH274885 10.203 11.863 9.648 0.0332 -0.3965 -0.0924 6104TIP3 H174886 10.271 11.904 9.702 -0.2749 -0.2491 0.1903 6104TIP3 H274887 10.236 11.870 9.559 0.9565 -1.4449 0.1586 6105TIP3 OH274888 7.544 10.078 10.359 0.4185 0.1366 -0.0633 6105TIP3 H174889 7.479 10.009 10.372 0.1178 0.4896 0.3318 6105TIP3 H274890 7.510 10.153 10.409 0.0359 1.0318 -1.5760 6106TIP3 OH274891 7.475 2.150 10.198 -0.7635 -0.6276 0.5087 6106TIP3 H174892 7.387 2.113 10.200 -0.2250 -2.1449 -0.9135 6106TIP3 H274893 7.530 2.083 10.239 -0.4182 0.9518 2.8011 6107TIP3 OH274894 4.964 11.224 1.924 0.4667 0.6371 0.0775 6107TIP3 H174895 4.933 11.293 1.983 2.4931 1.8210 -0.1490 6107TIP3 H274896 5.025 11.173 1.978 0.8952 0.5618 -0.4799 6108TIP3 OH274897 4.582 8.831 12.653 -0.5027 -0.2754 -0.4745 6108TIP3 H174898 4.663 8.825 12.603 -0.5868 1.9441 -0.9393 6108TIP3 H274899 4.531 8.754 12.625 0.8890 -0.9965 -1.1224 6109TIP3 OH274900 11.653 10.158 10.168 0.3256 -0.1176 -0.4994 6109TIP3 H174901 11.639 10.248 10.138 -1.1357 -0.5611 -1.2096 6109TIP3 H274902 11.740 10.135 10.134 1.0221 1.2220 0.2676 6110TIP3 OH274903 2.102 8.653 11.182 -0.1122 0.1366 0.2203 6110TIP3 H174904 2.128 8.570 11.142 -0.5401 0.2782 -0.3718 6110TIP3 H274905 2.152 8.658 11.264 0.1070 -0.5791 0.1313 6111TIP3 OH274906 7.873 6.012 10.452 -0.2227 -0.0085 -0.1421 6111TIP3 H174907 7.946 6.073 10.467 -0.7916 0.6292 0.0635 6111TIP3 H274908 7.800 6.068 10.425 -0.8192 -0.5770 0.2705 6112TIP3 OH274909 3.171 4.295 8.814 -0.5900 0.0148 0.1267 6112TIP3 H174910 3.115 4.369 8.789 -1.4162 -0.6273 0.0385 6112TIP3 H274911 3.250 4.336 8.849 -1.5978 0.9661 1.4146 6113TIP3 OH274912 1.261 10.100 1.376 0.1560 0.2753 0.0986 6113TIP3 H174913 1.191 10.114 1.440 -0.7987 1.6523 -1.1636 6113TIP3 H274914 1.330 10.161 1.403 1.2890 -1.6713 1.8287 6114TIP3 OH274915 11.645 2.096 12.215 0.4720 0.3861 -0.6535 6114TIP3 H174916 11.579 2.055 12.160 0.2758 1.6996 -1.4519 6114TIP3 H274917 11.715 2.120 12.154 1.0654 0.2449 -0.0392 6115TIP3 OH274918 3.695 2.794 4.404 0.0258 0.7197 0.7733 6115TIP3 H174919 3.783 2.797 4.365 0.4296 -0.1236 1.5677 6115TIP3 H274920 3.711 2.791 4.499 -0.8985 1.6422 0.9761 6116TIP3 OH274921 10.843 10.282 3.317 0.3497 -0.3263 -0.0832 6116TIP3 H174922 10.869 10.250 3.403 0.2573 -1.2132 -0.3757 6116TIP3 H274923 10.781 10.352 3.336 -1.2203 -1.8150 0.5882 6117TIP3 OH274924 9.802 5.782 3.075 -0.6798 -0.2958 -0.0341 6117TIP3 H174925 9.745 5.711 3.106 -2.0444 0.4198 -0.7975 6117TIP3 H274926 9.805 5.770 2.980 3.4311 -2.4748 0.1308 6118TIP3 OH274927 5.856 3.528 10.696 0.0739 -0.7149 -0.0248 6118TIP3 H174928 5.943 3.504 10.663 0.0344 0.8617 -1.3927 6118TIP3 H274929 5.800 3.530 10.619 -1.0037 -0.8913 0.7259 6119TIP3 OH274930 1.271 10.731 3.263 0.5057 0.0981 -0.2691 6119TIP3 H174931 1.228 10.812 3.236 0.9192 0.4086 -0.0143 6119TIP3 H274932 1.355 10.760 3.298 -0.4825 -0.1430 2.5206 6120TIP3 OH274933 8.842 6.347 11.528 0.3018 -0.5242 0.3757 6120TIP3 H174934 8.900 6.313 11.596 0.4009 -0.2030 0.4500 6120TIP3 H274935 8.844 6.442 11.539 1.6604 -0.3284 -1.1348 6121TIP3 OH274936 6.021 9.975 11.540 -0.0275 0.6606 -0.2369 6121TIP3 H174937 5.955 9.937 11.597 0.5497 1.6573 1.1507 6121TIP3 H274938 6.094 9.914 11.544 -1.7718 -2.0977 -4.1786 6122TIP3 OH274939 7.010 11.175 1.665 -0.0720 -0.3332 -0.6901 6122TIP3 H174940 6.982 11.104 1.608 -2.4289 -0.2580 0.2339 6122TIP3 H274941 7.056 11.131 1.737 -2.2180 -1.1206 0.3003 6123TIP3 OH274942 4.215 7.007 10.478 -0.0175 -0.3933 0.4500 6123TIP3 H174943 4.291 7.063 10.488 0.6209 -1.2830 0.8013 6123TIP3 H274944 4.184 7.021 10.389 -0.7120 1.5087 0.9457 6124TIP3 OH274945 4.544 10.396 12.698 0.2938 0.3638 0.4986 6124TIP3 H174946 4.616 10.355 12.650 -0.5705 0.3238 -0.8143 6124TIP3 H274947 4.469 10.339 12.683 -0.9919 2.4160 -1.5564 6125TIP3 OH274948 4.585 10.301 4.668 0.1246 -0.0293 -1.0934 6125TIP3 H174949 4.581 10.306 4.573 0.5816 3.5867 -1.0470 6125TIP3 H274950 4.635 10.378 4.694 0.7306 -1.3332 2.0823 6126TIP3 OH274951 1.275 6.980 1.073 0.5520 0.7508 1.1877 6126TIP3 H174952 1.308 7.049 1.017 -0.4497 1.4780 1.4756 6126TIP3 H274953 1.350 6.956 1.128 1.5079 0.1196 -0.3185 6127TIP3 OH274954 2.340 6.541 2.354 -0.1712 0.5193 -0.4547 6127TIP3 H174955 2.325 6.581 2.269 2.0332 -0.7112 -1.5150 6127TIP3 H274956 2.412 6.591 2.392 0.9177 -0.8048 -0.6985 6128TIP3 OH274957 10.563 0.226 9.984 0.8904 0.1238 0.0827 6128TIP3 H174958 10.563 0.132 9.967 -0.0996 -0.0652 1.0675 6128TIP3 H274959 10.502 0.262 9.919 1.5994 0.1592 -0.5813 6129TIP3 OH274960 7.406 0.061 9.352 0.0676 0.0318 0.6705 6129TIP3 H174961 7.327 0.073 9.301 1.1545 -0.7554 -1.2879 6129TIP3 H274962 7.377 0.013 9.430 -1.2757 -0.7997 -0.3030 6130TIP3 OH274963 11.118 6.174 0.398 -0.0018 -0.0236 -0.5924 6130TIP3 H174964 11.065 6.117 0.454 0.0335 0.1634 -0.3673 6130TIP3 H274965 11.054 6.230 0.355 -0.0409 -0.2721 -0.8613 6131TIP3 OH274966 2.306 8.082 10.773 0.4831 -0.0141 -0.4158 6131TIP3 H174967 2.353 7.999 10.766 0.1389 -0.0861 -3.3565 6131TIP3 H274968 2.214 8.057 10.781 0.5891 0.1402 1.8348 6132TIP3 OH274969 6.699 9.115 0.646 0.1254 -0.1722 0.7910 6132TIP3 H174970 6.669 9.080 0.562 -0.8988 0.4846 0.8691 6132TIP3 H274971 6.745 9.041 0.687 0.1049 -0.6857 -0.0720 6133TIP3 OH274972 7.345 11.766 0.502 -0.7502 0.1236 0.0478 6133TIP3 H174973 7.411 11.698 0.507 -2.1858 -1.3723 -0.2544 6133TIP3 H274974 7.368 11.817 0.424 -0.4134 -0.9018 -0.5408 6134TIP3 OH274975 4.318 1.364 2.543 -0.0284 0.0834 0.2190 6134TIP3 H174976 4.348 1.317 2.621 -1.6901 -1.4550 0.0042 6134TIP3 H274977 4.397 1.406 2.509 0.7977 0.5536 2.5217 6135TIP3 OH274978 8.514 2.681 4.244 0.3182 -0.4206 0.0960 6135TIP3 H174979 8.540 2.594 4.214 -0.8249 -0.8120 0.1824 6135TIP3 H274980 8.559 2.742 4.186 0.9610 -1.0718 -0.0986 6136TIP3 OH274981 4.524 11.545 4.237 -0.2951 0.5710 -0.2383 6136TIP3 H174982 4.429 11.538 4.226 -0.5839 3.3261 -0.0630 6136TIP3 H274983 4.544 11.637 4.220 2.3549 0.0903 -0.1729 6137TIP3 OH274984 11.431 4.357 2.175 -0.0322 0.5773 0.0582 6137TIP3 H174985 11.461 4.359 2.266 2.5307 0.4599 -0.7091 6137TIP3 H274986 11.502 4.397 2.125 -1.3108 0.5207 -1.9331 6138TIP3 OH274987 1.212 7.686 12.622 -0.1075 0.3232 -0.1021 6138TIP3 H174988 1.161 7.753 12.668 -1.5861 -1.0745 0.3566 6138TIP3 H274989 1.290 7.675 12.675 -0.2933 1.0071 0.3246 6139TIP3 OH274990 8.529 7.657 12.026 -0.7869 0.8156 -0.3221 6139TIP3 H174991 8.471 7.730 12.047 -2.6480 -1.2203 2.2653 6139TIP3 H274992 8.478 7.579 12.048 1.8783 -1.2205 -0.8958 6140TIP3 OH274993 7.164 1.986 2.966 0.1744 -0.0842 0.1569 6140TIP3 H174994 7.109 1.924 3.013 -0.9280 -0.3711 -1.4286 6140TIP3 H274995 7.156 2.068 3.014 -1.0593 -0.3151 0.3630 6141TIP3 OH274996 6.337 9.270 10.031 -0.2252 -1.2100 0.3329 6141TIP3 H174997 6.410 9.237 10.083 -0.8149 -3.8977 -0.3825 6141TIP3 H274998 6.347 9.228 9.946 0.0914 2.2138 -1.4906 6142TIP3 OH274999 6.130 8.837 1.755 0.2050 -0.7479 0.0804 6142TIP3 H175000 6.167 8.752 1.730 -1.6183 -1.1068 -1.6408 6142TIP3 H275001 6.206 8.896 1.755 1.0309 -1.6879 -2.1438 6143TIP3 OH275002 9.871 9.450 3.663 1.0924 -0.3417 -0.8880 6143TIP3 H175003 9.780 9.430 3.643 0.3799 1.0920 0.7176 6143TIP3 H275004 9.921 9.383 3.616 -0.7939 -1.5360 -1.2970 6144TIP3 OH275005 1.602 3.695 11.195 -0.4276 0.9201 0.3332 6144TIP3 H175006 1.692 3.704 11.228 -0.8184 0.8670 1.4619 6144TIP3 H275007 1.612 3.688 11.100 0.6022 3.2178 0.1954 6145TIP3 OH275008 2.445 5.519 3.057 -0.0733 0.4638 -0.2317 6145TIP3 H175009 2.456 5.574 3.135 -0.2985 -1.0935 0.9391 6145TIP3 H275010 2.534 5.506 3.024 0.3458 -1.0763 1.3753 6146TIP3 OH275011 11.879 6.068 12.338 0.1516 0.3510 -0.0771 6146TIP3 H175012 11.944 6.057 12.406 -0.8766 0.8060 1.0146 6146TIP3 H275013 11.823 6.140 12.368 -0.6941 0.1611 -1.0959 6147TIP3 OH275014 5.815 0.947 1.480 -0.2030 0.3582 -0.4146 6147TIP3 H175015 5.738 0.895 1.503 0.8214 -0.8647 0.4714 6147TIP3 H275016 5.877 0.883 1.445 0.8385 1.0935 0.0227 6148TIP3 OH275017 2.463 1.193 10.174 0.1747 -0.1736 0.8473 6148TIP3 H175018 2.536 1.234 10.220 0.6430 -0.0957 0.0592 6148TIP3 H275019 2.495 1.180 10.084 -1.4888 1.8359 -0.1162 6149TIP3 OH275020 2.586 9.861 9.109 0.2231 0.1154 -0.1087 6149TIP3 H175021 2.614 9.770 9.102 -1.2624 -0.4479 0.7886 6149TIP3 H275022 2.492 9.856 9.127 0.2883 1.7984 0.9513 6150TIP3 OH275023 6.753 9.192 9.170 0.2934 -0.3896 0.3646 6150TIP3 H175024 6.768 9.108 9.127 1.0975 0.0654 -0.2864 6150TIP3 H275025 6.672 9.180 9.219 -0.5489 -1.0166 -1.1076 6151TIP3 OH275026 11.582 9.738 10.135 -0.2456 0.0480 0.1078 6151TIP3 H175027 11.572 9.832 10.123 -0.8976 0.0114 0.3231 6151TIP3 H275028 11.502 9.710 10.180 -0.6760 -0.8263 -1.1296 6152TIP3 OH275029 0.332 7.548 10.279 0.0273 -0.1358 0.0467 6152TIP3 H175030 0.326 7.550 10.375 0.0698 0.5659 0.0440 6152TIP3 H275031 0.408 7.492 10.261 -1.0819 -1.7805 0.3527 6153TIP3 OH275032 1.329 7.060 11.868 0.4949 -0.1423 0.0511 6153TIP3 H175033 1.259 7.094 11.813 0.2007 0.8627 1.0252 6153TIP3 H275034 1.409 7.080 11.820 0.1803 -0.4814 -0.6313 6154TIP3 OH275035 -0.010 8.231 10.947 0.0198 0.5438 -0.0014 6154TIP3 H175036 0.013 8.148 10.906 -2.4276 0.1684 -0.7906 6154TIP3 H275037 0.019 8.298 10.884 0.9389 0.2383 0.0889 6155TIP3 OH275038 0.411 6.556 3.865 -0.3680 0.4313 0.4840 6155TIP3 H175039 0.363 6.549 3.782 1.0954 1.9321 -0.5505 6155TIP3 H275040 0.345 6.583 3.929 -1.4375 -0.3035 -0.2796 6156TIP3 OH275041 1.866 10.420 10.800 -0.0435 -0.2900 -0.0532 6156TIP3 H175042 1.810 10.401 10.875 0.9264 -1.3376 0.4349 6156TIP3 H275043 1.805 10.432 10.727 -0.9517 -0.1127 0.7106 6157TIP3 OH275044 0.339 11.325 4.362 -0.6261 -0.0695 0.2154 6157TIP3 H175045 0.359 11.413 4.328 -1.6844 0.5994 1.2738 6157TIP3 H275046 0.424 11.281 4.363 0.1098 1.2900 0.6252 6158TIP3 OH275047 8.145 10.827 4.703 0.3767 -0.0830 0.4450 6158TIP3 H175048 8.060 10.801 4.669 1.1567 -1.6293 -0.4234 6158TIP3 H275049 8.130 10.844 4.796 -0.9040 -0.1487 0.2649 6159TIP3 OH275050 8.011 4.000 8.221 -0.2620 0.0916 0.2884 6159TIP3 H175051 7.981 3.964 8.138 -2.3622 -0.6198 1.2691 6159TIP3 H275052 8.098 3.962 8.234 -0.0185 -0.0061 -1.4141 6160TIP3 OH275053 3.280 0.775 0.949 -0.2018 0.4165 -0.4536 6160TIP3 H175054 3.198 0.752 0.992 -0.1522 -0.2574 -0.7114 6160TIP3 H275055 3.298 0.864 0.979 -1.4917 0.9250 -1.1048 6161TIP3 OH275056 11.653 7.144 8.296 0.0231 0.1458 -0.3447 6161TIP3 H175057 11.670 7.235 8.320 -2.4510 0.7191 -0.4625 6161TIP3 H275058 11.724 7.094 8.336 1.6304 2.1467 -0.5723 6162TIP3 OH275059 7.315 3.499 11.742 0.2791 -0.1931 0.6016 6162TIP3 H175060 7.397 3.542 11.767 -0.0251 0.1598 0.9963 6162TIP3 H275061 7.247 3.558 11.773 -0.1223 -0.3806 0.0793 6163TIP3 OH275062 2.598 0.890 3.105 -0.1623 -0.6847 -0.0974 6163TIP3 H175063 2.615 0.980 3.134 -1.2139 -1.0487 1.8382 6163TIP3 H275064 2.538 0.855 3.171 0.0192 -2.7316 -0.9525 6164TIP3 OH275065 6.842 9.894 10.229 -0.4048 0.2096 -0.7929 6164TIP3 H175066 6.789 9.892 10.309 -0.1737 1.6585 -0.5711 6164TIP3 H275067 6.781 9.919 10.160 -0.0328 2.2151 -0.4820 6165TIP3 OH275068 11.436 5.795 3.777 -0.2850 -0.4729 0.1645 6165TIP3 H175069 11.383 5.738 3.720 -1.2074 -0.5278 1.0568 6165TIP3 H275070 11.378 5.818 3.849 0.6064 0.2821 0.6649 6166TIP3 OH275071 4.681 3.571 11.030 -0.6249 -0.0148 -0.5126 6166TIP3 H175072 4.661 3.605 10.942 -0.6268 -0.8857 -0.8644 6166TIP3 H275073 4.762 3.615 11.055 -0.2336 -0.2753 -1.2619 6167TIP3 OH275074 2.534 8.106 2.156 -0.3630 0.3793 -0.1934 6167TIP3 H175075 2.496 8.072 2.075 -0.6964 1.3930 -0.4730 6167TIP3 H275076 2.622 8.068 2.159 0.2733 1.6193 -1.8792 6168TIP3 OH275077 3.908 10.405 3.823 -0.2579 0.1047 0.0919 6168TIP3 H175078 3.977 10.467 3.799 -0.3655 -0.2319 -1.1694 6168TIP3 H275079 3.850 10.454 3.881 0.1938 0.8684 -0.0847 6169TIP3 OH275080 5.727 7.692 12.222 -0.0726 0.7948 -0.2559 6169TIP3 H175081 5.660 7.726 12.282 -1.3905 1.0861 -1.8113 6169TIP3 H275082 5.740 7.601 12.249 1.2828 1.6033 2.0623 6170TIP3 OH275083 4.461 9.021 12.012 0.2671 0.4570 0.3246 6170TIP3 H175084 4.402 9.092 11.988 -1.4505 -1.3306 -1.1387 6170TIP3 H275085 4.413 8.971 12.078 0.9425 -0.0125 0.4776 6171TIP3 OH275086 3.663 7.029 1.124 0.3938 0.6072 0.0813 6171TIP3 H175087 3.588 6.989 1.080 -0.5653 0.2606 1.9313 6171TIP3 H275088 3.651 7.123 1.110 0.2770 0.4946 -0.6267 6172TIP3 OH275089 2.296 0.574 1.333 0.1668 0.4424 -0.0887 6172TIP3 H175090 2.306 0.576 1.429 -1.1295 0.4234 0.0668 6172TIP3 H275091 2.264 0.486 1.315 1.8126 -0.0655 -0.7233 6173TIP3 OH275092 11.159 4.719 0.318 -0.5958 0.2429 0.0137 6173TIP3 H175093 11.231 4.668 0.282 -0.5299 -1.1374 1.8897 6173TIP3 H275094 11.188 4.741 0.407 -2.0827 0.4936 0.4632 6174TIP3 OH275095 0.064 10.106 12.294 -0.6344 0.3556 0.2181 6174TIP3 H175096 0.007 10.049 12.344 -1.6829 0.2911 -0.9960 6174TIP3 H275097 0.021 10.115 12.209 1.0793 0.4332 -0.6978 6175TIP3 OH275098 8.362 10.175 1.177 -0.0461 0.2222 -0.1897 6175TIP3 H175099 8.387 10.129 1.098 -0.3417 -1.2121 0.5246 6175TIP3 H275100 8.275 10.210 1.158 -1.3784 -2.4961 0.3785 6176TIP3 OH275101 5.914 9.025 0.757 -0.4501 0.1782 0.7758 6176TIP3 H175102 6.006 9.021 0.734 -0.7200 0.5442 -0.4376 6176TIP3 H275103 5.867 9.013 0.674 -1.5288 -1.5123 1.5623 6177TIP3 OH275104 11.886 3.534 11.484 0.0259 -0.5611 0.5128 6177TIP3 H175105 11.974 3.496 11.483 -0.5444 -2.0935 2.3125 6177TIP3 H275106 11.835 3.477 11.427 0.1090 0.1222 -0.2544 6178TIP3 OH275107 2.859 7.419 8.425 0.6637 0.4714 -0.1020 6178TIP3 H175108 2.863 7.345 8.485 0.2140 0.5037 -0.0253 6178TIP3 H275109 2.901 7.388 8.345 -1.2366 -0.5709 -0.7751 6179TIP3 OH275110 7.801 6.091 1.831 0.4307 0.7030 -0.1294 6179TIP3 H175111 7.712 6.096 1.796 -0.0094 2.7909 1.1466 6179TIP3 H275112 7.804 6.007 1.876 -0.8811 0.6069 -0.1975 6180TIP3 OH275113 3.567 10.243 9.045 0.3995 0.0003 0.8192 6180TIP3 H175114 3.651 10.288 9.046 0.9247 -0.9714 2.1944 6180TIP3 H275115 3.578 10.173 8.980 0.1105 0.8160 -0.1390 6181TIP3 OH275116 7.987 1.799 9.057 -0.3206 -0.0479 -0.0547 6181TIP3 H175117 8.047 1.869 9.032 -1.4752 0.5168 -1.3704 6181TIP3 H275118 8.042 1.735 9.102 0.9193 1.2799 0.3950 6182TIP3 OH275119 8.407 6.887 11.815 -0.1726 -0.0638 0.1421 6182TIP3 H175120 8.359 6.966 11.791 -1.9504 -1.4221 -0.9839 6182TIP3 H275121 8.472 6.877 11.744 0.0143 0.3203 0.2516 6183TIP3 OH275122 4.660 8.047 4.040 0.1503 -0.2713 -0.2853 6183TIP3 H175123 4.681 8.134 4.073 -0.7158 -0.7775 1.7815 6183TIP3 H275124 4.702 8.042 3.955 -0.0709 2.2739 -0.5987 6184TIP3 OH275125 1.435 10.006 2.087 0.4418 -0.1018 0.0252 6184TIP3 H175126 1.449 10.017 1.993 1.5651 -0.9227 0.0676 6184TIP3 H275127 1.465 10.088 2.126 1.9261 -0.5123 -0.1895 6185TIP3 OH275128 3.913 7.394 10.439 -0.1690 0.2753 -0.2559 6185TIP3 H175129 3.826 7.398 10.400 0.4512 1.0552 -1.6616 6185TIP3 H275130 3.939 7.486 10.448 0.0965 0.0822 1.1531 6186TIP3 OH275131 9.208 9.510 12.694 0.0714 0.8314 0.2005 6186TIP3 H175132 9.170 9.497 12.607 1.1900 -1.0605 -0.0746 6186TIP3 H275133 9.203 9.424 12.736 0.9986 1.3195 1.3889 6187TIP3 OH275134 0.627 10.162 3.918 0.1662 -1.1941 -0.8637 6187TIP3 H175135 0.703 10.172 3.861 -0.7541 3.3238 -1.7260 6187TIP3 H275136 0.552 10.185 3.862 -0.9867 1.5476 1.5271 6188TIP3 OH275137 0.084 4.814 12.357 -0.1773 0.0136 -0.2357 6188TIP3 H175138 0.063 4.774 12.273 -0.9900 -2.6454 1.0831 6188TIP3 H275139 0.022 4.887 12.366 -0.1179 0.2913 -1.8707 6189TIP3 OH275140 2.922 4.968 10.050 -0.6261 -0.4874 -0.3932 6189TIP3 H175141 2.839 4.997 10.088 -0.5503 -0.4554 -0.2527 6189TIP3 H275142 2.939 4.884 10.092 -1.0396 -0.9291 -1.0797 6190TIP3 OH275143 9.619 2.264 10.680 0.1851 0.1636 -0.5401 6190TIP3 H175144 9.697 2.223 10.641 0.2037 -0.2976 -0.0373 6190TIP3 H275145 9.592 2.202 10.749 -0.0435 0.7958 -0.0532 6191TIP3 OH275146 2.571 11.836 11.776 -0.5473 1.0199 0.7872 6191TIP3 H175147 2.599 11.924 11.801 -2.3466 2.2578 -1.2354 6191TIP3 H275148 2.477 11.844 11.759 -0.9544 -1.5328 1.4367 6192TIP3 OH275149 10.049 7.127 11.061 -0.3327 0.6584 -0.0104 6192TIP3 H175150 9.994 7.104 11.135 -0.1820 -0.0688 -0.1089 6192TIP3 H275151 9.987 7.151 10.992 -0.4856 0.9050 0.2101 6193TIP3 OH275152 0.728 5.565 10.195 -0.1627 -0.4764 -0.0172 6193TIP3 H175153 0.823 5.568 10.181 0.1220 -2.4684 1.1619 6193TIP3 H275154 0.718 5.541 10.287 -1.8270 -0.8358 -0.2626 6194TIP3 OH275155 0.993 9.745 9.095 -0.1044 -0.3340 -0.1190 6194TIP3 H175156 0.993 9.663 9.143 1.9666 -0.3750 -0.1072 6194TIP3 H275157 0.969 9.811 9.160 0.6121 -0.6466 0.4756 6195TIP3 OH275158 7.695 9.890 2.957 0.0788 0.9303 0.6377 6195TIP3 H175159 7.693 9.941 2.876 1.3386 -0.4218 -0.2946 6195TIP3 H275160 7.789 9.878 2.976 -0.0902 2.9970 3.5128 6196TIP3 OH275161 7.797 2.606 10.841 0.5706 0.0644 -0.0875 6196TIP3 H175162 7.826 2.521 10.874 2.1439 0.2093 -1.0041 6196TIP3 H275163 7.770 2.654 10.919 -1.0125 -1.4948 0.3791 6197TIP3 OH275164 0.285 5.010 9.285 0.2065 -0.3929 0.3499 6197TIP3 H175165 0.200 5.040 9.253 0.8726 1.7496 0.4355 6197TIP3 H275166 0.266 4.929 9.333 -1.8805 0.4007 0.9534 6198TIP3 OH275167 0.978 3.188 9.137 -0.1254 -0.2047 0.4348 6198TIP3 H175168 0.913 3.118 9.131 -0.2610 -0.0603 0.1992 6198TIP3 H275169 0.932 3.266 9.106 -0.5372 0.3699 2.3912 6199TIP3 OH275170 4.388 6.894 0.249 -0.0637 0.4173 -0.1344 6199TIP3 H175171 4.394 6.799 0.242 -0.3756 0.4067 -0.2738 6199TIP3 H275172 4.393 6.912 0.343 1.1487 0.3485 -0.1726 6200TIP3 OH275173 8.333 4.093 8.749 0.2637 -0.1802 0.6519 6200TIP3 H175174 8.278 4.062 8.678 2.0078 -3.1962 0.4437 6200TIP3 H275175 8.400 4.146 8.707 -0.6420 0.9397 0.5521 6201TIP3 OH275176 3.754 10.992 3.235 0.6326 0.3769 0.6210 6201TIP3 H175177 3.734 10.903 3.266 1.0963 0.4636 1.1809 6201TIP3 H275178 3.850 10.996 3.235 0.6297 0.6162 -0.1614 6202TIP3 OH275179 11.335 0.280 12.887 -0.0920 -0.3027 0.2542 6202TIP3 H175180 11.374 0.278 12.974 1.0195 -0.9931 -0.2376 6202TIP3 H275181 11.406 0.254 12.828 -1.0854 -0.8060 -0.7586 6203TIP3 OH275182 8.041 6.220 2.926 0.0876 -0.0363 -0.2593 6203TIP3 H175183 7.981 6.282 2.883 -1.1385 0.4693 2.0437 6203TIP3 H275184 8.113 6.210 2.864 -0.1636 2.8827 -1.1640 6204TIP3 OH275185 1.614 9.701 12.748 -0.0809 -0.1686 -0.2985 6204TIP3 H175186 1.559 9.779 12.744 0.7438 0.5462 1.2627 6204TIP3 H275187 1.695 9.731 12.790 1.2749 -1.3239 -1.9542 6205TIP3 OH275188 2.540 1.876 0.209 -0.3036 -0.0577 0.1407 6205TIP3 H175189 2.483 1.804 0.182 -1.8342 0.6113 1.3767 6205TIP3 H275190 2.481 1.936 0.255 1.0222 1.7400 -0.4135 6206TIP3 OH275191 9.886 5.993 1.163 0.7673 -0.1996 0.2000 6206TIP3 H175192 9.794 6.016 1.174 0.2563 -0.1528 -3.1112 6206TIP3 H275193 9.933 6.056 1.216 -1.0632 0.1083 1.5688 6207TIP3 OH275194 0.296 9.477 8.899 -0.3474 0.1054 -0.4134 6207TIP3 H175195 0.266 9.553 8.950 -0.0543 -0.9691 1.4391 6207TIP3 H275196 0.364 9.512 8.842 -1.7540 1.6532 -1.2435 6208TIP3 OH275197 3.329 10.920 11.044 -0.8293 -0.1626 -0.1319 6208TIP3 H175198 3.363 11.009 11.038 0.0491 -0.4150 0.8770 6208TIP3 H275199 3.375 10.872 10.976 -1.3768 0.1587 -0.7441 6209TIP3 OH275200 5.412 11.664 3.567 0.1969 0.0628 -0.0718 6209TIP3 H175201 5.503 11.636 3.554 -0.0398 -0.0564 -1.8001 6209TIP3 H275202 5.419 11.752 3.604 1.0106 -0.0379 0.0352 6210TIP3 OH275203 3.856 6.009 10.216 0.1768 0.2287 -0.0446 6210TIP3 H175204 3.844 6.099 10.244 0.0946 0.0861 0.3776 6210TIP3 H275205 3.951 5.995 10.220 0.4896 1.0364 -2.4196 6211TIP3 OH275206 3.672 7.062 9.910 -0.4079 -0.3327 -0.3207 6211TIP3 H175207 3.686 7.040 10.003 -1.1266 -1.2284 -0.4085 6211TIP3 H275208 3.607 6.998 9.880 0.5986 -0.7534 -1.7240 6212TIP3 OH275209 11.373 3.671 0.824 0.1619 -0.4393 0.0402 6212TIP3 H175210 11.327 3.612 0.883 0.8506 0.9799 2.1103 6212TIP3 H275211 11.334 3.757 0.839 1.9597 0.4003 0.2402 6213TIP3 OH275212 11.915 6.498 12.738 0.0235 0.6519 0.1711 6213TIP3 H175213 11.938 6.588 12.759 -0.2860 0.7558 0.0758 6213TIP3 H275214 11.823 6.490 12.763 0.3634 0.0185 1.2583 6214TIP3 OH275215 10.331 10.280 4.095 -0.1546 -0.3905 -0.1469 6214TIP3 H175216 10.418 10.239 4.092 0.0962 0.1741 -0.8429 6214TIP3 H275217 10.349 10.374 4.082 -0.7748 -0.1337 0.7798 6215TIP3 OH275218 10.282 5.548 12.705 0.3575 -0.2117 0.1050 6215TIP3 H175219 10.223 5.514 12.773 1.1712 -0.1745 0.8473 6215TIP3 H275220 10.268 5.490 12.631 0.2017 -0.8892 0.6534 6216TIP3 OH275221 2.098 7.108 1.779 0.4357 -0.4364 0.2218 6216TIP3 H175222 2.049 7.038 1.822 1.0018 -2.0957 -1.6443 6216TIP3 H275223 2.189 7.077 1.781 0.5847 -0.1678 -1.3106 6217TIP3 OH275224 9.496 1.390 12.237 -0.3086 0.6277 0.5148 6217TIP3 H175225 9.488 1.295 12.230 -1.2697 0.6446 1.1875 6217TIP3 H275226 9.461 1.424 12.155 -0.4043 0.4140 0.4674 6218TIP3 OH275227 10.968 9.899 8.107 -0.2101 -0.6921 0.3056 6218TIP3 H175228 10.873 9.899 8.102 -0.2679 0.6829 1.0804 6218TIP3 H275229 10.993 9.811 8.078 -1.7453 -1.3473 0.8751 6219TIP3 OH275230 10.744 1.214 1.737 -0.3164 -0.0865 -0.4183 6219TIP3 H175231 10.756 1.121 1.755 0.6888 -0.2841 -1.9569 6219TIP3 H275232 10.678 1.218 1.669 0.0797 0.2832 -0.7916 6220TIP3 OH275233 8.734 11.854 11.191 -0.7063 0.2646 0.0025 6220TIP3 H175234 8.792 11.841 11.266 -0.2542 1.1318 -0.1890 6220TIP3 H275235 8.789 11.835 11.115 -0.7332 0.8969 -0.1733 6221TIP3 OH275236 10.226 7.432 2.941 -0.0074 0.0939 -0.1445 6221TIP3 H175237 10.186 7.347 2.956 -0.9178 0.5252 -0.0113 6221TIP3 H275238 10.155 7.485 2.904 0.1816 1.1451 0.9146 6222TIP3 OH275239 7.860 10.203 12.669 -0.4585 -0.7547 -0.5946 6222TIP3 H175240 7.866 10.107 12.663 -3.5940 -1.0554 -0.9484 6222TIP3 H275241 7.793 10.226 12.604 1.9703 2.0325 -2.3238 6223TIP3 OH275242 9.960 1.723 1.111 -0.3941 0.3916 0.4237 6223TIP3 H175243 10.009 1.805 1.107 1.0119 -0.2891 2.2377 6223TIP3 H275244 9.892 1.738 1.177 -1.9876 0.9476 -1.2488 6224TIP3 OH275245 10.988 3.544 0.175 0.2167 0.2531 0.3139 6224TIP3 H175246 10.906 3.526 0.220 -1.1011 1.6838 -1.3449 6224TIP3 H275247 10.977 3.502 0.089 0.0448 2.6416 -0.9109 6225TIP3 OH275248 3.622 10.435 2.646 0.1225 0.5171 0.1452 6225TIP3 H175249 3.555 10.497 2.619 -0.2195 0.1874 0.2268 6225TIP3 H275250 3.642 10.385 2.567 -1.3274 -0.8696 0.5884 6226TIP3 OH275251 7.282 9.005 9.972 -0.1399 -0.0017 -0.0184 6226TIP3 H175252 7.286 8.947 9.896 -0.8247 -1.5305 1.0716 6226TIP3 H275253 7.190 9.033 9.977 -0.2499 -0.4591 0.6310 6227TIP3 OH275254 1.951 3.871 3.770 0.0865 0.1852 -1.0674 6227TIP3 H175255 1.915 3.931 3.705 2.6399 2.7304 -0.3741 6227TIP3 H275256 2.041 3.901 3.783 -0.1143 -0.3555 3.3046 6228TIP3 OH275257 8.127 10.289 10.824 0.3233 -0.1634 0.0819 6228TIP3 H175258 8.135 10.356 10.892 0.5410 0.7359 -0.8102 6228TIP3 H275259 8.055 10.234 10.855 0.1590 0.4502 0.8564 6229TIP3 OH275260 0.579 2.145 9.025 -0.3498 0.5207 0.7501 6229TIP3 H175261 0.537 2.059 9.033 -0.8807 0.7888 0.8634 6229TIP3 H275262 0.607 2.149 8.933 -0.0322 0.0994 0.8225 6230TIP3 OH275263 1.793 8.814 0.681 0.0047 0.3602 -0.1645 6230TIP3 H175264 1.726 8.857 0.735 -3.6278 -1.1517 -3.0257 6230TIP3 H275265 1.840 8.886 0.640 -2.5294 1.6707 -0.9941 6231TIP3 OH275266 10.924 7.013 11.686 0.1613 0.4118 0.5128 6231TIP3 H175267 10.943 7.038 11.596 -0.6035 -1.6486 -0.2778 6231TIP3 H275268 10.839 6.969 11.682 0.7056 -0.8950 1.9976 6232TIP3 OH275269 9.525 9.890 3.463 -0.3183 0.2647 0.5013 6232TIP3 H175270 9.608 9.851 3.435 -1.5351 -2.4316 0.3102 6232TIP3 H275271 9.497 9.943 3.389 0.7734 0.4735 0.2213 6233TIP3 OH275272 1.968 6.555 9.163 0.2748 -0.7724 0.3024 6233TIP3 H175273 1.909 6.602 9.222 0.1546 -0.3397 -0.1558 6233TIP3 H275274 2.004 6.623 9.106 -0.6517 -1.3457 -1.0251 6234TIP3 OH275275 4.413 5.556 1.462 0.8346 0.3035 -0.0865 6234TIP3 H175276 4.434 5.632 1.408 0.9244 0.3296 -0.0145 6234TIP3 H275277 4.420 5.482 1.403 3.8719 -0.0167 0.5531 6235TIP3 OH275278 3.087 8.054 2.129 -0.1342 0.2275 -0.7859 6235TIP3 H175279 3.160 8.025 2.183 -1.7780 -0.5795 1.1124 6235TIP3 H275280 3.123 8.057 2.040 2.0632 -0.5904 0.0078 6236TIP3 OH275281 8.055 6.346 2.123 -0.1328 -0.2596 0.7814 6236TIP3 H175282 8.096 6.431 2.109 0.9475 -0.8406 0.3185 6236TIP3 H275283 7.995 6.336 2.048 0.6241 -0.4193 0.1883 6237TIP3 OH275284 9.401 5.059 8.550 -0.0960 -0.1055 -0.1353 6237TIP3 H175285 9.344 5.075 8.475 -0.4627 2.2321 0.5449 6237TIP3 H275286 9.485 5.034 8.512 -1.0287 -1.8192 -1.2004 6238TIP3 OH275287 3.092 4.434 1.424 0.7761 -0.6045 -0.1403 6238TIP3 H175288 3.182 4.433 1.456 0.9889 -1.3980 -0.7188 6238TIP3 H275289 3.090 4.507 1.363 1.0210 -0.5519 -0.0881 6239TIP3 OH275290 0.210 11.574 11.015 0.4022 0.4049 -0.2981 6239TIP3 H175291 0.133 11.628 11.028 -0.5800 -0.4494 -2.1628 6239TIP3 H275292 0.223 11.529 11.098 -1.4934 0.1090 -0.1331 6240TIP3 OH275293 4.238 11.700 2.821 0.3224 -0.1358 0.5783 6240TIP3 H175294 4.264 11.757 2.749 -0.9496 1.4576 1.3221 6240TIP3 H275295 4.162 11.653 2.788 0.2324 -0.0033 0.5945 6241TIP3 OH275296 0.181 6.053 8.549 -1.0938 -0.3864 -0.3137 6241TIP3 H175297 0.236 6.036 8.473 -0.8265 -0.4811 -0.0984 6241TIP3 H275298 0.117 6.118 8.518 -1.8448 -1.4261 -1.0094 6242TIP3 OH275299 3.596 5.547 4.883 -0.4106 -0.4760 0.5454 6242TIP3 H175300 3.609 5.454 4.869 -0.4283 -0.3268 -0.5676 6242TIP3 H275301 3.518 5.569 4.831 -1.3306 -0.1252 2.0133 6243TIP3 OH275302 6.905 3.712 5.000 0.4081 0.2407 0.0466 6243TIP3 H175303 6.920 3.625 5.036 0.6912 -0.5769 -1.9340 6243TIP3 H275304 6.993 3.749 4.990 0.4657 -0.2783 -1.4977 6244TIP3 OH275305 7.122 6.561 0.148 -0.2331 -0.4171 -0.0600 6244TIP3 H175306 7.198 6.618 0.134 -0.8348 0.8004 1.3891 6244TIP3 H275307 7.160 6.475 0.169 0.6873 -0.4498 -1.6892 6245TIP3 OH275308 7.177 0.785 3.501 -0.0794 -0.0844 -0.1893 6245TIP3 H175309 7.232 0.864 3.498 1.0398 -0.8105 0.5296 6245TIP3 H275310 7.215 0.727 3.434 -0.5292 -0.2482 -0.3036 6246TIP3 OH275311 5.933 7.621 9.812 0.0572 -0.2538 -0.0426 6246TIP3 H175312 5.972 7.705 9.834 0.8231 -0.7416 0.4988 6246TIP3 H275313 6.004 7.569 9.776 -0.4333 -0.6341 -0.4826 6247TIP3 OH275314 6.278 11.266 11.049 0.3872 -0.1624 0.2809 6247TIP3 H175315 6.247 11.208 10.980 -0.3978 0.6312 -0.0494 6247TIP3 H275316 6.215 11.256 11.120 -0.7756 1.5430 -0.4386 6248TIP3 OH275317 1.683 2.139 1.599 0.1427 0.0434 0.0452 6248TIP3 H175318 1.687 2.123 1.505 1.2611 0.9258 -0.0689 6248TIP3 H275319 1.693 2.234 1.608 0.5772 -0.0874 1.0777 6249TIP3 OH275320 7.878 8.514 2.166 -0.3336 0.0459 0.3345 6249TIP3 H175321 7.930 8.448 2.212 0.1895 -0.8142 -1.4133 6249TIP3 H275322 7.787 8.485 2.177 -0.0877 -1.2221 -0.7232 6250TIP3 OH275323 9.323 2.788 10.086 -0.6874 -0.1401 0.3493 6250TIP3 H175324 9.409 2.792 10.046 0.2066 -0.3784 2.1380 6250TIP3 H275325 9.293 2.879 10.089 -0.4987 -0.0579 -0.2573 6251TIP3 OH275326 11.234 3.903 0.106 1.3086 -0.6229 -0.6794 6251TIP3 H175327 11.164 3.922 0.169 0.7248 -0.8372 -1.2420 6251TIP3 H275328 11.315 3.908 0.157 1.0723 1.6400 -0.4314 6252TIP3 OH275329 4.072 11.084 11.666 0.5716 0.1751 0.7424 6252TIP3 H175330 4.131 11.083 11.741 0.9004 0.3445 0.4907 6252TIP3 H275331 4.067 10.992 11.638 0.3199 0.0889 1.0658 6253TIP3 OH275332 7.977 9.774 1.173 0.0417 0.3870 0.3551 6253TIP3 H175333 8.052 9.716 1.185 -0.8346 -1.1653 -1.1629 6253TIP3 H275334 7.928 9.766 1.255 1.3075 1.1396 1.2201 6254TIP3 OH275335 7.824 7.854 8.418 -0.2815 0.4544 -0.3914 6254TIP3 H175336 7.788 7.766 8.425 1.1412 -0.0585 1.3956 6254TIP3 H275337 7.865 7.857 8.331 0.7361 -1.1340 -0.0123 6255TIP3 OH275338 9.143 5.204 3.855 0.1049 -0.1014 -0.6134 6255TIP3 H175339 9.062 5.249 3.878 0.7064 -0.3282 2.3188 6255TIP3 H275340 9.115 5.116 3.828 -0.7395 0.5219 -1.8594 6256TIP3 OH275341 0.936 5.098 2.750 -0.1876 -0.1745 -0.0747 6256TIP3 H175342 0.861 5.130 2.700 1.4924 -0.4336 -3.0082 6256TIP3 H275343 0.936 5.151 2.829 -2.5766 0.8512 -0.6666 6257TIP3 OH275344 8.731 8.809 2.233 0.6179 0.4225 -0.3438 6257TIP3 H175345 8.765 8.841 2.149 0.3222 -1.2919 -1.1404 6257TIP3 H275346 8.648 8.767 2.211 -0.3913 1.5806 1.1031 6258TIP3 OH275347 1.437 3.897 1.553 -0.1759 0.2729 0.4628 6258TIP3 H175348 1.447 3.941 1.637 -2.3660 -0.8655 1.3766 6258TIP3 H275349 1.440 3.803 1.574 -1.2340 -0.0293 -0.6479 6259TIP3 OH275350 1.423 10.016 0.289 1.0667 0.9390 0.6590 6259TIP3 H175351 1.517 10.031 0.276 0.8699 1.0751 -0.6770 6259TIP3 H275352 1.388 10.103 0.308 0.8216 1.3553 -1.4689 6260TIP3 OH275353 6.208 8.306 8.915 0.2723 0.0508 -0.2422 6260TIP3 H175354 6.237 8.304 9.006 1.0566 -1.1861 -0.4815 6260TIP3 H275355 6.146 8.378 8.910 -0.3890 -0.3602 1.4563 6261TIP3 OH275356 8.333 0.372 2.358 -0.1682 -0.2002 -1.2423 6261TIP3 H175357 8.377 0.456 2.355 -2.0170 1.0574 2.0182 6261TIP3 H275358 8.401 0.308 2.334 1.9438 1.9822 -1.4177 6262TIP3 OH275359 6.341 10.165 9.089 -0.4571 -0.1493 0.1204 6262TIP3 H175360 6.345 10.091 9.149 0.2293 1.6464 2.4023 6262TIP3 H275361 6.269 10.219 9.123 -0.0536 0.9169 -0.6743 6263TIP3 OH275362 10.286 8.337 9.545 0.4125 -0.0057 -0.0291 6263TIP3 H175363 10.237 8.320 9.625 0.9744 2.4935 0.9476 6263TIP3 H275364 10.235 8.403 9.498 1.4432 0.5928 -0.3503 6264TIP3 OH275365 1.669 11.617 0.488 -0.3801 0.2035 -0.0060 6264TIP3 H175366 1.757 11.634 0.521 0.4337 -2.8526 -0.2180 6264TIP3 H275367 1.639 11.542 0.540 -2.6968 0.8833 -0.2638 6265TIP3 OH275368 7.179 0.093 12.561 0.2277 0.1132 0.1732 6265TIP3 H175369 7.123 0.166 12.587 -0.4542 -0.0088 -0.8620 6265TIP3 H275370 7.166 0.027 12.630 -1.2723 -0.0809 -0.2539 6266TIP3 OH275371 6.329 11.404 3.701 0.0060 -0.1649 0.1052 6266TIP3 H175372 6.298 11.430 3.615 -0.8455 -0.4800 0.3067 6266TIP3 H275373 6.249 11.394 3.754 0.5688 1.5463 1.3667 6267TIP3 OH275374 7.700 4.566 2.838 0.1814 -0.6549 0.4423 6267TIP3 H175375 7.705 4.654 2.875 -0.2333 -0.3395 -0.2542 6267TIP3 H275376 7.768 4.564 2.770 0.9953 -1.2605 1.2410 6268TIP3 OH275377 0.628 6.725 11.375 -0.0154 -0.0463 -0.1764 6268TIP3 H175378 0.588 6.808 11.400 -1.0537 -0.2578 -1.0356 6268TIP3 H275379 0.719 6.732 11.404 0.2158 1.8289 -1.1669 6269TIP3 OH275380 11.664 8.672 0.947 0.1400 0.2540 0.7510 6269TIP3 H175381 11.755 8.700 0.937 -0.0871 0.6476 -0.4193 6269TIP3 H275382 11.625 8.733 1.009 0.6673 0.0865 1.2494 6270TIP3 OH275383 11.526 5.712 1.250 -0.1520 0.1574 -0.4150 6270TIP3 H175384 11.480 5.682 1.328 -1.1734 0.6203 -0.8198 6270TIP3 H275385 11.546 5.804 1.268 -1.5388 0.6462 -1.1752 6271TIP3 OH275386 0.952 8.865 8.230 0.1928 0.3424 0.2763 6271TIP3 H175387 1.012 8.794 8.252 0.6485 0.3914 -0.7575 6271TIP3 H275388 0.991 8.907 8.153 -0.8583 0.7591 -0.0511 6272TIP3 OH275389 8.354 1.127 0.243 0.2302 0.0982 -0.1911 6272TIP3 H175390 8.308 1.210 0.253 0.8207 0.6596 -1.8365 6272TIP3 H275391 8.319 1.090 0.162 1.9467 0.1038 -0.9820 6273TIP3 OH275392 5.926 11.150 0.126 -0.0607 0.3400 0.2996 6273TIP3 H175393 5.964 11.087 0.188 -0.5122 0.6042 0.8510 6273TIP3 H275394 5.994 11.217 0.116 -0.0868 0.4323 0.7168 6274TIP3 OH275395 4.401 8.954 10.467 1.0672 0.0331 0.1933 6274TIP3 H175396 4.345 8.876 10.463 3.3735 -1.7181 -0.8313 6274TIP3 H275397 4.360 9.017 10.409 -0.3504 -0.7646 0.2810 6275TIP3 OH275398 4.550 0.319 2.970 -0.2584 0.3814 -0.1129 6275TIP3 H175399 4.561 0.390 3.032 -1.1379 0.7389 -0.3604 6275TIP3 H275400 4.548 0.362 2.884 2.8629 -0.2405 -0.6246 6276TIP3 OH275401 2.380 3.107 11.168 0.2675 0.3193 0.0897 6276TIP3 H175402 2.364 3.056 11.248 2.0072 -0.4077 0.0134 6276TIP3 H275403 2.319 3.181 11.175 -2.9591 -2.0661 -0.1525 6277TIP3 OH275404 2.201 9.606 12.037 -0.2213 0.8903 0.0801 6277TIP3 H175405 2.229 9.518 12.013 0.0252 0.7427 0.8771 6277TIP3 H275406 2.105 9.604 12.028 -0.1266 0.9563 -1.2028 6278TIP3 OH275407 11.584 4.921 11.255 -0.0939 -0.0734 0.0884 6278TIP3 H175408 11.560 4.940 11.345 -0.2915 1.1167 -0.1933 6278TIP3 H275409 11.598 4.826 11.253 1.6004 0.0740 1.7743 6279TIP3 OH275410 9.536 11.266 12.831 0.0083 -0.0826 -0.1027 6279TIP3 H175411 9.562 11.223 12.750 1.2775 1.1482 -0.3945 6279TIP3 H275412 9.443 11.247 12.840 -0.0463 -0.6394 -1.5985 6280TIP3 OH275413 5.157 0.093 4.394 0.7080 -0.1052 0.0294 6280TIP3 H175414 5.197 0.027 4.337 -1.4546 -0.2164 -1.4388 6280TIP3 H275415 5.085 0.047 4.437 -0.1938 1.0108 -0.2502 6281TIP3 OH275416 2.474 5.495 10.534 -0.5825 -0.0634 0.4588 6281TIP3 H175417 2.552 5.469 10.583 1.2317 1.1682 -1.5955 6281TIP3 H275418 2.465 5.588 10.552 0.6579 0.6346 -2.0577 6282TIP3 OH275419 2.097 11.274 2.380 0.1208 -0.1994 0.3988 6282TIP3 H175420 2.036 11.324 2.434 -2.3219 -0.8033 -1.6341 6282TIP3 H275421 2.067 11.184 2.386 0.6763 -0.4890 -0.8138 6283TIP3 OH275422 5.638 3.033 1.783 -0.1665 0.3958 0.3465 6283TIP3 H175423 5.555 3.068 1.749 -1.8903 -3.2286 0.3197 6283TIP3 H275424 5.613 2.988 1.864 1.9399 -0.1832 0.7158 6284TIP3 OH275425 8.087 5.841 9.304 0.3363 0.0282 -0.6334 6284TIP3 H175426 8.112 5.798 9.386 0.1714 1.3460 0.1265 6284TIP3 H275427 8.016 5.900 9.328 1.5818 1.9059 -1.3182 6285TIP3 OH275428 3.581 5.535 3.682 0.5259 -0.1535 0.0655 6285TIP3 H175429 3.576 5.454 3.734 -0.8779 0.8181 1.5449 6285TIP3 H275430 3.648 5.587 3.725 -0.1917 0.3967 0.5315 6286TIP3 OH275431 5.680 3.847 3.641 -0.5957 0.2136 -0.5939 6286TIP3 H175432 5.756 3.899 3.615 1.3492 -1.6511 0.9586 6286TIP3 H275433 5.663 3.872 3.732 0.3041 -1.5972 0.1487 6287TIP3 OH275434 0.712 11.532 10.608 0.0215 -0.1285 -0.7496 6287TIP3 H175435 0.793 11.483 10.625 -0.3784 -0.0224 1.8063 6287TIP3 H275436 0.724 11.615 10.654 -1.7087 -0.2904 0.0498 6288TIP3 OH275437 11.598 10.187 0.771 0.0172 0.1518 -0.2572 6288TIP3 H175438 11.682 10.234 0.768 -1.2251 2.7527 1.7256 6288TIP3 H275439 11.603 10.136 0.852 -0.4529 0.6348 0.0792 6289TIP3 OH275440 8.085 9.615 0.462 0.3872 -0.2229 -0.2090 6289TIP3 H175441 8.166 9.645 0.421 1.1850 1.1022 2.1387 6289TIP3 H275442 8.065 9.682 0.527 0.6148 -3.2778 3.3311 6290TIP3 OH275443 8.549 10.922 2.822 0.1785 -0.5123 -0.4785 6290TIP3 H175444 8.495 10.981 2.876 1.1574 -0.4583 0.4727 6290TIP3 H275445 8.597 10.870 2.886 0.8248 -0.9588 -1.3209 6291TIP3 OH275446 2.674 5.172 8.821 -0.4482 -0.1008 -0.2009 6291TIP3 H175447 2.594 5.211 8.857 0.2132 4.0921 -2.6879 6291TIP3 H275448 2.651 5.149 8.731 0.9470 0.5481 -0.7410 6292TIP3 OH275449 7.137 2.799 5.010 1.0596 0.1908 0.1651 6292TIP3 H175450 7.087 2.856 4.952 -1.1204 -2.7052 -1.0738 6292TIP3 H275451 7.181 2.737 4.952 2.7256 0.0543 1.4625 6293TIP3 OH275452 0.691 6.980 3.356 0.3154 0.5320 -0.2268 6293TIP3 H175453 0.659 6.988 3.266 -2.6443 -1.5100 0.4674 6293TIP3 H275454 0.663 7.061 3.398 0.0298 0.6940 -0.7173 6294TIP3 OH275455 11.873 8.545 9.314 -0.2066 0.4311 -0.1531 6294TIP3 H175456 11.953 8.512 9.273 0.0498 0.1965 0.5137 6294TIP3 H275457 11.904 8.616 9.371 -0.4900 0.4543 -0.0282 6295TIP3 OH275458 11.043 2.651 2.902 -0.4453 0.2330 -0.5478 6295TIP3 H175459 10.988 2.629 2.827 0.9724 0.0792 -1.5853 6295TIP3 H275460 10.987 2.704 2.959 -1.3427 0.9492 -2.0451 6296TIP3 OH275461 2.890 3.122 11.725 0.1408 0.0504 0.7001 6296TIP3 H175462 2.892 3.093 11.633 -2.1530 -0.7734 0.8433 6296TIP3 H275463 2.821 3.189 11.727 0.2588 0.1558 1.7928 6297TIP3 OH275464 4.539 1.748 0.596 -0.0182 0.0749 -0.0281 6297TIP3 H175465 4.624 1.740 0.640 0.0482 0.0375 -0.1636 6297TIP3 H275466 4.492 1.668 0.621 0.0868 -0.0322 -0.1696 6298TIP3 OH275467 11.667 3.948 12.880 0.0664 0.4253 0.4353 6298TIP3 H175468 11.580 3.974 12.850 1.2813 1.3445 -2.6176 6298TIP3 H275469 11.677 3.857 12.851 0.4301 0.6097 -0.0366 6299TIP3 OH275470 9.718 2.791 0.241 0.3850 -0.4347 -0.2420 6299TIP3 H175471 9.786 2.729 0.270 -0.1238 -0.7984 0.1901 6299TIP3 H275472 9.640 2.737 0.229 -0.2195 0.2111 0.6882 6300TIP3 OH275473 8.756 10.349 10.988 -0.1904 0.6645 0.5857 6300TIP3 H175474 8.812 10.272 10.997 -3.3954 -1.8828 0.6292 6300TIP3 H275475 8.711 10.356 11.072 -0.9073 1.8332 0.1309 6301TIP3 OH275476 7.726 0.389 7.835 -0.0913 -0.1381 -0.5031 6301TIP3 H175477 7.746 0.445 7.910 -0.1924 -0.5777 -0.1430 6301TIP3 H275478 7.810 0.376 7.792 -0.2234 1.1302 -1.1914 6302TIP3 OH275479 7.683 0.972 10.107 0.5338 0.6347 0.2347 6302TIP3 H175480 7.617 0.934 10.049 1.5508 2.0131 -2.0094 6302TIP3 H275481 7.646 0.966 10.194 -1.5103 -0.7438 -0.6570 6303TIP3 OH275482 8.835 4.292 2.456 -0.4845 -0.0581 -0.5233 6303TIP3 H175483 8.858 4.294 2.549 0.9210 0.9642 -0.8665 6303TIP3 H275484 8.746 4.256 2.455 -0.1282 -1.0932 1.1183 6304TIP3 OH275485 6.064 9.202 1.888 -0.4733 0.4381 0.1021 6304TIP3 H175486 5.991 9.171 1.942 -0.7227 3.1378 1.5093 6304TIP3 H275487 6.025 9.270 1.834 0.6077 0.5051 -0.6107 6305TIP3 OH275488 8.298 8.682 11.625 0.3093 0.0516 -0.6494 6305TIP3 H175489 8.226 8.623 11.602 1.1659 -1.2601 -0.1003 6305TIP3 H275490 8.255 8.765 11.646 -1.0622 -0.7361 -0.1877 6306TIP3 OH275491 7.402 0.080 0.348 0.4311 0.2801 -0.2292 6306TIP3 H175492 7.322 0.098 0.397 1.0539 0.7481 0.6496 6306TIP3 H275493 7.406 0.149 0.281 1.2340 1.6801 1.1774 6307TIP3 OH275494 4.068 9.475 1.515 0.4840 -0.0268 0.7324 6307TIP3 H175495 4.002 9.408 1.527 0.1385 0.0923 -0.3221 6307TIP3 H275496 4.029 9.554 1.553 0.3168 -0.1173 0.7519 6308TIP3 OH275497 2.974 10.425 10.149 0.0648 -0.0889 0.1961 6308TIP3 H175498 2.943 10.427 10.239 0.2003 0.9679 0.2236 6308TIP3 H275499 3.045 10.488 10.145 -0.7936 0.8632 -0.9420 6309TIP3 OH275500 6.094 4.867 2.597 0.5569 -0.1261 0.0171 6309TIP3 H175501 6.154 4.941 2.601 0.0240 0.5782 -2.7433 6309TIP3 H275502 6.018 4.900 2.549 -0.5085 -1.9722 0.3257 6310TIP3 OH275503 11.266 2.229 0.187 -0.5601 0.1510 -0.1531 6310TIP3 H175504 11.297 2.185 0.108 2.2258 1.6120 -0.0318 6310TIP3 H275505 11.300 2.176 0.259 -0.0625 0.6879 0.0135 6311TIP3 OH275506 4.663 11.254 10.238 0.4098 0.5494 0.4261 6311TIP3 H175507 4.669 11.341 10.278 -0.5591 0.0826 1.6583 6311TIP3 H275508 4.683 11.193 10.310 2.0237 -0.2427 -0.6370 6312TIP3 OH275509 5.962 11.779 9.326 -0.0772 0.0787 0.2281 6312TIP3 H175510 6.057 11.789 9.337 -0.2748 0.9806 1.3417 6312TIP3 H275511 5.941 11.698 9.373 0.1566 -0.2068 -0.1541 6313TIP3 OH275512 7.368 4.051 4.692 0.0381 -0.0492 -0.0345 6313TIP3 H175513 7.363 3.981 4.756 -1.8271 -1.1981 -1.3211 6313TIP3 H275514 7.417 4.121 4.736 2.1437 -2.1862 1.2046 6314TIP3 OH275515 2.469 4.605 1.900 0.4238 -0.2672 -0.2290 6314TIP3 H175516 2.441 4.617 1.809 -1.0358 1.1330 0.3563 6314TIP3 H275517 2.436 4.682 1.945 -0.2107 -1.6443 1.7884 6315TIP3 OH275518 8.734 9.801 4.323 -0.8479 0.6686 -0.3134 6315TIP3 H175519 8.774 9.888 4.327 -1.9358 1.2168 -1.0984 6315TIP3 H275520 8.708 9.783 4.413 -0.0139 0.8599 -0.0258 6316TIP3 OH275521 8.961 11.032 11.592 -0.3800 -0.1341 0.4847 6316TIP3 H175522 8.960 11.112 11.540 0.3963 0.7235 1.7574 6316TIP3 H275523 8.875 10.992 11.575 -0.1226 0.0434 -1.5039 6317TIP3 OH275524 5.236 6.476 1.921 -0.0709 -0.5022 -0.4605 6317TIP3 H175525 5.173 6.422 1.872 -1.5117 1.0103 -0.3755 6317TIP3 H275526 5.201 6.478 2.010 1.1440 -1.1308 0.0576 6318TIP3 OH275527 5.616 8.483 4.413 -0.6555 0.1267 -0.0417 6318TIP3 H175528 5.698 8.439 4.389 0.1223 1.6614 -0.3668 6318TIP3 H275529 5.585 8.436 4.490 -0.9979 -2.2863 -1.5501 6319TIP3 OH275530 2.172 0.091 12.257 0.5738 0.9467 0.0092 6319TIP3 H175531 2.105 0.091 12.189 1.3581 2.4645 -0.8165 6319TIP3 H275532 2.143 0.158 12.319 -0.0446 -0.2994 1.1258 6320TIP3 OH275533 0.789 9.725 8.894 0.0638 -0.0998 0.0573 6320TIP3 H175534 0.788 9.784 8.818 0.7395 0.1887 0.2598 6320TIP3 H275535 0.832 9.776 8.963 0.1386 -0.6269 0.4055 6321TIP3 OH275536 0.037 0.239 2.290 0.2148 0.4491 -0.2683 6321TIP3 H175537 0.088 0.158 2.295 0.4052 0.5656 -0.3059 6321TIP3 H275538 0.059 0.276 2.205 -0.8136 -0.0771 -0.7794 6322TIP3 OH275539 10.956 3.078 1.717 -0.2885 -0.2637 0.3102 6322TIP3 H175540 11.020 3.025 1.668 0.8432 -0.0575 1.4983 6322TIP3 H275541 10.969 3.167 1.685 -1.4775 -0.5046 -0.9480 6323TIP3 OH275542 5.744 5.447 12.485 0.0202 -0.2238 -0.0097 6323TIP3 H175543 5.830 5.406 12.477 1.4571 2.7701 -1.2826 6323TIP3 H275544 5.739 5.474 12.577 0.5720 -0.1109 -0.0124 6324TIP3 OH275545 9.927 10.853 2.130 0.2495 0.3551 -0.0131 6324TIP3 H175546 10.014 10.881 2.159 0.3561 -0.4105 0.4411 6324TIP3 H275547 9.944 10.798 2.054 0.0427 1.4911 -0.8988 6325TIP3 OH275548 10.185 5.238 12.667 0.3129 0.2751 0.5685 6325TIP3 H175549 10.223 5.205 12.586 -1.5690 -1.0336 0.1603 6325TIP3 H275550 10.117 5.299 12.639 -0.4110 -0.2553 1.1279 6326TIP3 OH275551 7.806 5.023 8.949 -0.4209 -0.2023 -0.4700 6326TIP3 H175552 7.714 5.043 8.965 -0.5491 -1.7598 1.0225 6326TIP3 H275553 7.815 4.932 8.976 1.2206 -0.5670 -2.0993 6327TIP3 OH275554 5.438 6.480 3.342 0.2624 0.0625 0.4610 6327TIP3 H175555 5.353 6.521 3.352 0.4338 0.0220 2.5517 6327TIP3 H275556 5.422 6.387 3.356 0.7564 0.1559 1.7750 6328TIP3 OH275557 11.212 10.072 0.368 0.2652 -0.3631 0.3621 6328TIP3 H175558 11.277 10.078 0.299 -0.2461 0.3288 -0.0773 6328TIP3 H275559 11.262 10.053 0.447 0.8778 -0.9446 -0.1514 6329TIP3 OH275560 6.540 3.742 9.842 -0.3300 0.0257 -0.3276 6329TIP3 H175561 6.561 3.672 9.781 -0.5059 0.1181 -0.4938 6329TIP3 H275562 6.455 3.776 9.812 -0.3334 0.1873 -0.1394 6330TIP3 OH275563 10.126 11.802 8.230 -0.0335 0.0660 -0.3391 6330TIP3 H175564 10.089 11.850 8.156 -1.0870 -0.3520 -0.1058 6330TIP3 H275565 10.049 11.774 8.281 0.4907 -2.1206 -0.6384 6331TIP3 OH275566 8.200 8.106 9.446 0.1680 0.7166 -0.4093 6331TIP3 H175567 8.246 8.111 9.530 -0.8843 0.5985 0.1855 6331TIP3 H275568 8.168 8.016 9.441 1.8832 0.1241 -1.8616 6332TIP3 OH275569 1.439 3.295 2.469 -0.2575 -0.2980 -0.1765 6332TIP3 H175570 1.454 3.387 2.447 -1.0037 -0.5042 -1.6491 6332TIP3 H275571 1.492 3.280 2.547 -0.0391 1.3500 0.0189 6333TIP3 OH275572 5.995 3.236 4.084 -0.3512 -0.0009 0.6487 6333TIP3 H175573 6.022 3.204 3.998 -0.2003 -0.6989 0.9484 6333TIP3 H275574 6.026 3.327 4.086 -0.5358 0.0868 -0.1076 6334TIP3 OH275575 6.953 0.314 8.551 -0.0666 0.3719 -0.2911 6334TIP3 H175576 6.866 0.284 8.524 0.5717 -1.5080 -0.4003 6334TIP3 H275577 6.940 0.406 8.574 -2.2130 -0.0125 0.2959 6335TIP3 OH275578 5.254 2.403 2.313 1.1485 0.7366 0.0951 6335TIP3 H175579 5.343 2.426 2.340 1.2714 0.3000 0.0720 6335TIP3 H275580 5.229 2.331 2.370 1.3631 -0.1070 -0.8359 6336TIP3 OH275581 0.532 6.412 0.737 0.0132 -0.4692 0.9570 6336TIP3 H175582 0.611 6.360 0.756 0.7907 0.1706 -0.3991 6336TIP3 H275583 0.512 6.392 0.646 -0.7066 0.2852 0.9429 6337TIP3 OH275584 8.682 7.704 0.776 0.6506 0.1886 0.4254 6337TIP3 H175585 8.610 7.696 0.839 -0.1844 0.6910 -0.4460 6337TIP3 H275586 8.751 7.748 0.825 0.2785 -0.0563 1.2002 6338TIP3 OH275587 3.221 0.017 10.862 0.0392 0.2271 -0.2143 6338TIP3 H175588 3.231 0.084 10.929 1.0224 -0.4340 0.3264 6338TIP3 H275589 3.154 0.052 10.803 -2.3076 0.0308 2.1202 6339TIP3 OH275590 4.847 10.250 12.171 -0.4440 -0.0446 -0.4321 6339TIP3 H175591 4.798 10.320 12.128 -0.7724 -1.0717 -1.7698 6339TIP3 H275592 4.781 10.183 12.189 -0.0201 -0.2774 0.3106 6340TIP3 OH275593 5.848 9.774 4.362 0.6531 -0.0973 0.2375 6340TIP3 H175594 5.929 9.773 4.310 0.5053 -0.3775 0.0071 6340TIP3 H275595 5.820 9.682 4.363 0.1246 0.0621 -0.0230 6341TIP3 OH275596 1.684 8.723 4.188 0.2978 0.2930 -0.3150 6341TIP3 H175597 1.614 8.743 4.250 -0.9868 -0.1997 -1.5583 6341TIP3 H275598 1.641 8.675 4.118 2.0217 -0.6038 -0.8077 6342TIP3 OH275599 6.437 4.847 3.075 0.3248 0.0378 0.0259 6342TIP3 H175600 6.354 4.881 3.110 -0.1228 -1.2501 0.2637 6342TIP3 H275601 6.416 4.821 2.986 -0.1202 -2.2390 0.7325 6343TIP3 OH275602 7.888 4.832 10.910 -0.4246 0.1355 -0.8432 6343TIP3 H175603 7.910 4.741 10.887 -0.5468 0.3045 -1.6440 6343TIP3 H275604 7.869 4.874 10.826 -0.2138 0.9467 -0.4915 6344TIP3 OH275605 4.300 4.996 2.025 0.0659 0.5410 -0.6673 6344TIP3 H175606 4.215 4.957 2.005 0.1062 0.6234 -1.0074 6344TIP3 H275607 4.302 5.076 1.973 0.5163 0.3325 -0.9687 6345TIP3 OH275608 6.002 2.850 2.216 -0.2705 0.2099 -0.5426 6345TIP3 H175609 6.044 2.933 2.236 -2.2866 1.6530 -1.9141 6345TIP3 H275610 5.988 2.853 2.121 -0.9017 -1.4402 -0.5322 6346TIP3 OH275611 8.027 8.269 10.147 0.4510 0.1414 -0.2109 6346TIP3 H175612 8.079 8.192 10.171 2.2644 1.3401 -0.1173 6346TIP3 H275613 7.973 8.287 10.225 0.9072 -0.3119 0.2163 6347TIP3 OH275614 11.666 11.050 12.156 -0.0682 0.4000 -0.0234 6347TIP3 H175615 11.604 10.997 12.105 0.0817 -0.6321 0.8322 6347TIP3 H275616 11.631 11.048 12.245 1.1770 -0.1544 0.4629 6348TIP3 OH275617 2.960 5.477 2.731 -0.2461 0.4924 0.5479 6348TIP3 H175618 3.053 5.485 2.751 -0.3650 -0.6230 1.6978 6348TIP3 H275619 2.928 5.567 2.727 1.1767 0.9534 -1.4702 6349TIP3 OH275620 2.441 1.374 1.082 0.0641 0.0405 -0.1211 6349TIP3 H175621 2.497 1.432 1.133 1.0279 -1.4471 0.6015 6349TIP3 H275622 2.499 1.304 1.053 -1.0094 -0.4871 -1.0880 6350TIP3 OH275623 10.392 9.625 3.305 -0.0072 -0.0707 -0.2954 6350TIP3 H175624 10.410 9.676 3.227 0.7004 -0.2159 -0.2389 6350TIP3 H275625 10.356 9.543 3.272 -0.6741 0.2657 -0.4113 6351TIP3 OH275626 1.558 3.999 0.564 -0.0225 -0.1444 -0.6205 6351TIP3 H175627 1.553 3.905 0.582 0.8835 -0.0352 0.3146 6351TIP3 H275628 1.573 4.005 0.470 0.7331 -0.9828 -0.5731 6352TIP3 OH275629 5.647 1.475 3.141 -0.3364 -0.3370 0.4325 6352TIP3 H175630 5.718 1.532 3.114 -0.6368 -0.0293 0.2794 6352TIP3 H275631 5.605 1.448 3.059 -0.7717 -0.0218 0.5476 6353TIP3 OH275632 4.072 10.503 12.157 -0.6031 0.4555 0.0556 6353TIP3 H175633 4.107 10.591 12.166 0.1560 0.3938 -1.9121 6353TIP3 H275634 3.995 10.512 12.100 -2.0593 0.1547 1.8741 6354TIP3 OH275635 6.955 2.504 9.268 0.1561 0.1826 -0.3314 6354TIP3 H175636 6.983 2.566 9.201 0.2703 -0.4101 -0.8408 6354TIP3 H275637 6.951 2.420 9.223 -2.6692 0.2482 -0.3536 6355TIP3 OH275638 9.350 4.335 1.871 0.6600 -0.4260 0.2921 6355TIP3 H175639 9.302 4.412 1.901 -0.8008 -0.7260 -1.1500 6355TIP3 H275640 9.283 4.270 1.851 1.7471 -1.4241 -0.2829 6356TIP3 OH275641 4.585 5.710 3.930 0.5744 0.1160 -0.7253 6356TIP3 H175642 4.612 5.642 3.991 -0.3278 0.7885 0.4645 6356TIP3 H275643 4.539 5.663 3.860 2.3908 -0.7504 -1.4029 6357TIP3 OH275644 5.359 10.959 0.687 0.0555 -0.3646 -0.6213 6357TIP3 H175645 5.376 10.888 0.625 -0.5464 -0.0132 -1.1991 6357TIP3 H275646 5.296 11.015 0.643 0.7329 0.6873 -0.2808 6358TIP3 OH275647 7.313 1.539 2.296 0.7122 -0.2911 0.5664 6358TIP3 H175648 7.368 1.596 2.351 0.4058 0.9941 -0.4008 6358TIP3 H275649 7.295 1.592 2.218 -1.2825 -0.9456 0.5231 6359TIP3 OH275650 2.907 4.488 9.344 0.5544 0.0187 0.0909 6359TIP3 H175651 2.900 4.454 9.433 0.7275 -0.9979 -0.2819 6359TIP3 H275652 3.000 4.479 9.322 0.0861 -2.3504 -1.1963 6360TIP3 OH275653 4.675 0.969 0.212 -0.6299 -0.0463 -0.3491 6360TIP3 H175654 4.671 1.064 0.200 0.8573 -0.0918 -1.4985 6360TIP3 H275655 4.593 0.937 0.175 -0.9751 0.7528 -0.3126 6361TIP3 OH275656 4.747 2.638 11.360 -0.5678 0.1729 0.1803 6361TIP3 H175657 4.725 2.547 11.338 -0.3158 0.2541 -0.4424 6361TIP3 H275658 4.725 2.646 11.452 3.0537 -1.7349 1.4471 6362TIP3 OH275659 4.506 4.252 0.550 0.1500 0.2658 0.3335 6362TIP3 H175660 4.420 4.261 0.590 0.5405 0.5732 1.1226 6362TIP3 H275661 4.547 4.338 0.560 0.8332 -0.0841 0.6511 6363TIP3 OH275662 2.509 7.402 0.068 0.1858 -0.2900 -0.0605 6363TIP3 H175663 2.530 7.314 0.098 -3.6398 -1.5268 -0.4780 6363TIP3 H275664 2.468 7.444 0.143 -0.8229 -0.0184 -0.7374 6364TIP3 OH275665 6.933 6.993 11.343 -0.3633 0.0515 0.1636 6364TIP3 H175666 7.014 6.971 11.297 -1.3876 -0.8900 -1.2577 6364TIP3 H275667 6.953 6.975 11.435 1.6228 1.6691 0.1117 6365TIP3 OH275668 7.319 7.546 3.388 -0.1641 -0.5268 0.1954 6365TIP3 H175669 7.395 7.605 3.385 0.3016 -1.1526 -1.7256 6365TIP3 H275670 7.257 7.590 3.446 0.6060 1.3237 -0.3109 6366TIP3 OH275671 3.055 1.255 4.458 -0.1470 0.1981 0.4422 6366TIP3 H175672 3.149 1.237 4.457 -0.0835 0.1059 -2.8397 6366TIP3 H275673 3.034 1.268 4.550 2.5624 -2.2954 1.5482 6367TIP3 OH275674 5.321 8.594 10.021 0.0385 -0.1493 0.2046 6367TIP3 H175675 5.334 8.540 10.099 -1.8368 1.3719 1.6766 6367TIP3 H275676 5.270 8.540 9.962 0.1123 -0.7799 0.7094 6368TIP3 OH275677 0.525 3.036 0.319 -0.1668 -0.1077 0.4378 6368TIP3 H175678 0.516 3.128 0.341 -0.7547 -0.4570 1.7891 6368TIP3 H275679 0.437 3.000 0.328 -0.0917 -0.6618 -0.8254 6369TIP3 OH275680 11.612 5.405 12.788 0.4104 0.1273 0.2535 6369TIP3 H175681 11.697 5.417 12.745 0.5305 -0.6652 0.2508 6369TIP3 H275682 11.569 5.335 12.738 0.1960 -0.2081 0.8961 6370TIP3 OH275683 10.077 1.200 0.353 -0.2705 -0.0680 -0.3331 6370TIP3 H175684 10.016 1.259 0.310 -0.6129 0.6548 1.0697 6370TIP3 H275685 10.162 1.244 0.347 -0.3125 0.0153 -0.3123 6371TIP3 OH275686 0.068 1.435 12.535 0.2241 0.6460 0.2492 6371TIP3 H175687 0.126 1.432 12.611 0.9160 -0.7547 -0.3033 6371TIP3 H275688 0.002 1.500 12.558 1.2458 1.3084 1.4420 6372TIP3 OH275689 11.510 0.368 11.226 -0.1459 0.0847 0.3587 6372TIP3 H175690 11.495 0.275 11.208 -0.0093 -0.2316 1.7279 6372TIP3 H275691 11.423 0.405 11.233 -0.2310 0.5545 -2.3161 6373TIP3 OH275692 11.004 6.657 11.700 0.5543 -0.8348 0.2015 6373TIP3 H175693 11.003 6.564 11.681 1.0737 -0.5394 -1.3968 6373TIP3 H275694 11.097 6.681 11.701 0.4029 -0.2015 -0.1029 6374TIP3 OH275695 3.202 8.741 11.337 -0.4651 -0.1499 -0.0149 6374TIP3 H175696 3.249 8.662 11.363 -2.3958 -2.5572 -3.1415 6374TIP3 H275697 3.113 8.727 11.369 -0.9184 0.6015 -0.9028 6375TIP3 OH275698 11.639 0.471 0.593 0.2832 0.2807 -0.3046 6375TIP3 H175699 11.648 0.559 0.555 0.4394 1.6788 2.6825 6375TIP3 H275700 11.562 0.434 0.550 -0.0666 2.0575 -1.3243 6376TIP3 OH275701 0.310 2.332 1.064 0.2266 0.6722 0.0142 6376TIP3 H175702 0.289 2.417 1.023 0.4223 0.2459 -1.0102 6376TIP3 H275703 0.347 2.280 0.992 2.1357 0.4427 1.1066 6377TIP3 OH275704 1.467 8.137 8.562 0.1091 -0.5367 0.8338 6377TIP3 H175705 1.435 8.157 8.650 -0.1785 0.4697 0.5105 6377TIP3 H275706 1.391 8.101 8.516 -0.7201 2.1127 -0.0192 6378TIP3 OH275707 5.015 10.988 11.699 -0.6997 0.3771 -0.3235 6378TIP3 H175708 5.085 11.053 11.687 -1.1476 0.4931 -2.7829 6378TIP3 H275709 5.059 10.912 11.736 0.0239 1.6755 1.6538 6379TIP3 OH275710 10.611 1.278 2.300 -0.4896 0.1309 -0.0185 6379TIP3 H175711 10.534 1.237 2.260 -0.2048 1.1266 -1.7099 6379TIP3 H275712 10.643 1.338 2.233 -0.3761 2.4758 1.9864 6380TIP3 OH275713 1.452 7.996 9.298 0.1823 -0.1381 0.3166 6380TIP3 H175714 1.439 7.928 9.231 2.7568 -1.6110 1.1842 6380TIP3 H275715 1.431 7.953 9.381 1.0948 0.3609 0.8168 6381TIP3 OH275716 2.446 10.922 1.606 -0.1230 -0.2177 -0.4670 6381TIP3 H175717 2.372 10.906 1.547 0.2226 -0.4412 -0.8504 6381TIP3 H275718 2.429 11.007 1.645 -1.7474 -1.2376 1.1975 6382TIP3 OH275719 1.821 2.550 9.323 -0.3503 0.1485 0.0767 6382TIP3 H175720 1.818 2.639 9.287 -0.1778 0.6094 1.1616 6382TIP3 H275721 1.838 2.494 9.247 -0.3774 1.0468 -0.6101 6383TIP3 OH275722 2.076 3.637 1.897 -0.4326 0.0052 0.0130 6383TIP3 H175723 2.169 3.636 1.877 -0.5669 -0.1103 -0.6358 6383TIP3 H275724 2.071 3.661 1.989 0.1998 0.8453 -0.1641 6384TIP3 OH275725 7.664 8.977 10.632 0.2343 0.0275 -0.0096 6384TIP3 H175726 7.686 8.947 10.544 -1.1419 0.0835 -0.4038 6384TIP3 H275727 7.721 8.927 10.690 2.7026 1.5179 -1.0126 6385TIP3 OH275728 0.873 4.790 0.377 -0.4677 0.0792 -0.4861 6385TIP3 H175729 0.895 4.704 0.341 1.8761 0.1936 0.4914 6385TIP3 H275730 0.824 4.833 0.307 0.4131 -1.1869 -1.9542 6386TIP3 OH275731 5.409 9.066 2.248 0.2562 0.0054 -0.2470 6386TIP3 H175732 5.468 9.121 2.198 0.1262 2.1349 1.7763 6386TIP3 H275733 5.354 9.023 2.183 -0.4349 3.1980 -1.9444 6387TIP3 OH275734 1.574 11.342 10.607 0.4994 -0.0592 0.2185 6387TIP3 H175735 1.614 11.263 10.645 -0.3303 -0.2263 0.7653 6387TIP3 H275736 1.649 11.398 10.585 1.1548 -1.2746 -0.8481 6388TIP3 OH275737 4.476 1.002 1.246 -0.3794 -0.2339 -0.4331 6388TIP3 H175738 4.462 1.068 1.314 -0.3429 -0.5404 -0.1253 6388TIP3 H275739 4.391 0.958 1.238 -0.3061 -0.3851 -0.3831 6389TIP3 OH275740 2.554 8.859 1.363 -0.4033 0.5046 0.0958 6389TIP3 H175741 2.543 8.954 1.362 -0.0735 0.5678 1.1381 6389TIP3 H275742 2.649 8.846 1.363 -0.4419 0.1495 -0.7161 6390TIP3 OH275743 4.728 7.993 1.785 -0.4606 -1.0714 0.0413 6390TIP3 H175744 4.759 7.988 1.695 0.6329 2.1708 0.1301 6390TIP3 H275745 4.805 7.972 1.838 -0.3055 -0.1289 0.2088 6391TIP3 OH275746 8.449 1.010 9.491 -0.1703 -0.4997 -0.1943 6391TIP3 H175747 8.513 1.013 9.419 0.2099 0.9884 0.1750 6391TIP3 H275748 8.502 1.002 9.570 -0.2857 2.0180 0.2271 6392TIP3 OH275749 11.789 1.886 3.551 0.4126 0.0533 0.4913 6392TIP3 H175750 11.877 1.860 3.525 0.0526 -1.2034 0.4983 6392TIP3 H275751 11.744 1.903 3.468 -0.3617 -2.7456 0.2415 6393TIP3 OH275752 1.125 11.051 2.403 0.8529 0.0797 0.0756 6393TIP3 H175753 1.049 11.058 2.461 1.7713 -1.9618 1.6726 6393TIP3 H275754 1.096 10.992 2.333 0.1482 1.5169 -0.8864 6394TIP3 OH275755 1.644 1.703 3.926 0.2953 -0.3496 -0.6585 6394TIP3 H175756 1.703 1.637 3.890 1.3752 -0.2900 0.8776 6394TIP3 H275757 1.625 1.672 4.015 2.6154 2.3483 0.9654 6395TIP3 OH275758 2.801 4.589 10.560 0.6986 0.2672 0.5256 6395TIP3 H175759 2.875 4.646 10.539 0.0999 1.0217 0.4167 6395TIP3 H275760 2.725 4.647 10.559 0.1780 -0.3837 1.2052 6396TIP3 OH275761 9.482 8.704 1.967 -0.3787 0.4099 0.0693 6396TIP3 H175762 9.467 8.622 2.014 0.9689 -0.9672 -1.7676 6396TIP3 H275763 9.550 8.748 2.018 -0.5581 0.0383 0.6465 6397TIP3 OH275764 8.555 1.099 1.067 -0.4654 -0.4607 0.6781 6397TIP3 H175765 8.591 1.029 1.123 0.8510 0.4897 1.0544 6397TIP3 H275766 8.575 1.180 1.114 -1.3353 0.2308 -0.1093 6398TIP3 OH275767 10.433 7.268 11.560 -0.1654 0.0687 0.4359 6398TIP3 H175768 10.494 7.203 11.525 3.7490 3.1826 0.8534 6398TIP3 H275769 10.402 7.316 11.484 0.2692 0.3770 0.4533 6399TIP3 OH275770 9.329 4.643 12.646 0.1304 -0.1921 -0.4583 6399TIP3 H175771 9.322 4.616 12.555 -3.7225 -2.0120 0.1821 6399TIP3 H275772 9.282 4.726 12.650 0.3827 -0.0637 -0.1157 6400TIP3 OH275773 2.177 5.488 10.644 -0.0437 0.4494 -0.0765 6400TIP3 H175774 2.153 5.496 10.551 2.6802 1.3998 -0.7979 6400TIP3 H275775 2.205 5.397 10.653 0.1037 0.4724 -0.2952 6401TIP3 OH275776 10.886 0.398 8.832 -0.1897 0.4495 0.2064 6401TIP3 H175777 10.912 0.447 8.909 1.4913 -0.5976 0.3457 6401TIP3 H275778 10.888 0.462 8.761 -0.2518 1.0777 0.7664 6402TIP3 OH275779 3.347 1.411 1.840 0.2299 -0.1277 0.0314 6402TIP3 H175780 3.439 1.418 1.863 0.2094 -3.2863 1.7046 6402TIP3 H275781 3.302 1.468 1.902 1.0205 1.9152 -1.2017 6403TIP3 OH275782 0.028 7.726 9.730 0.4236 0.6199 0.0870 6403TIP3 H175783 0.105 7.669 9.725 0.1428 0.2694 -0.3376 6403TIP3 H275784 -0.006 7.728 9.640 -0.6118 0.0015 0.4443 6404TIP3 OH275785 9.177 4.542 10.433 -0.2889 0.2817 0.2029 6404TIP3 H175786 9.138 4.519 10.348 1.2521 0.9663 -0.7299 6404TIP3 H275787 9.261 4.582 10.411 0.7983 -0.7802 2.1207 6405TIP3 OH275788 10.750 0.247 3.173 -0.0898 0.3057 0.2749 6405TIP3 H175789 10.842 0.221 3.164 -0.5580 -0.8250 -2.0559 6405TIP3 H275790 10.753 0.337 3.204 1.7727 0.0787 0.8990 6406TIP3 OH275791 3.240 1.058 9.607 -0.7397 -0.3612 0.0268 6406TIP3 H175792 3.254 1.120 9.534 1.5005 -0.3194 0.4183 6406TIP3 H275793 3.151 1.076 9.636 -0.9024 1.2092 -1.2569 6407TIP3 OH275794 3.929 4.826 0.815 -0.7064 0.2537 0.1079 6407TIP3 H175795 3.874 4.881 0.871 2.1196 -1.2276 4.9639 6407TIP3 H275796 3.874 4.750 0.795 -1.6244 0.4455 1.7138 6408TIP3 OH275797 3.946 9.948 2.522 -0.0850 0.3207 -0.0373 6408TIP3 H175798 3.918 9.931 2.612 -0.0136 1.6067 0.2517 6408TIP3 H275799 3.909 9.876 2.471 -0.1765 -0.3917 1.0130 6409TIP3 OH275800 5.544 10.842 8.907 0.6377 -0.6525 -0.7315 6409TIP3 H175801 5.523 10.831 8.999 -0.0263 0.2365 -0.7716 6409TIP3 H275802 5.555 10.753 8.874 2.9569 -0.9743 0.6551 6410TIP3 OH275803 10.607 2.283 10.737 0.6967 0.0047 0.0477 6410TIP3 H175804 10.542 2.238 10.790 -0.1068 1.0625 -0.0209 6410TIP3 H275805 10.580 2.375 10.738 0.8734 0.1089 -1.8766 6411TIP3 OH275806 4.686 0.964 10.705 -0.2724 0.2842 0.7423 6411TIP3 H175807 4.779 0.974 10.682 -0.2271 -0.0206 0.7889 6411TIP3 H275808 4.681 0.993 10.796 -0.2483 0.4306 0.6972 6412TIP3 OH275809 1.031 10.663 1.353 -0.0756 -0.0415 0.3314 6412TIP3 H175810 0.957 10.720 1.331 -0.4071 -0.6169 -0.0899 6412TIP3 H275811 1.013 10.582 1.305 -1.5594 -1.8939 3.6667 6413TIP3 OH275812 9.819 10.100 2.737 -0.3018 0.2053 -0.1271 6413TIP3 H175813 9.820 10.129 2.645 0.1164 -0.9526 -0.5056 6413TIP3 H275814 9.726 10.096 2.759 -0.4855 -0.8113 -0.9578 6414TIP3 OH275815 11.036 2.567 1.745 0.0269 0.0661 0.2556 6414TIP3 H175816 11.095 2.517 1.689 0.6414 1.0134 0.0398 6414TIP3 H275817 10.972 2.605 1.685 -0.3990 -0.3921 0.4124 6415TIP3 OH275818 11.121 9.515 1.147 -0.2633 0.1595 0.4138 6415TIP3 H175819 11.159 9.489 1.231 -0.7442 0.9169 0.8739 6415TIP3 H275820 11.140 9.608 1.138 -3.0617 0.9441 1.3198 6416TIP3 OH275821 1.429 0.144 12.853 -0.2823 0.2743 0.3908 6416TIP3 H175822 1.515 0.186 12.849 -0.3399 0.3770 0.1788 6416TIP3 H275823 1.425 0.090 12.774 -0.1800 -0.1928 0.7012 6417TIP3 OH275824 1.459 9.927 12.798 -0.0446 -0.9312 -0.0979 6417TIP3 H175825 1.457 10.010 12.846 0.4519 -1.4478 0.8562 6417TIP3 H275826 1.381 9.929 12.742 -1.1305 -0.6624 1.3631 6418TIP3 OH275827 2.588 10.916 12.957 0.3734 0.3777 0.2538 6418TIP3 H175828 2.580 10.928 12.863 0.9946 -0.5887 0.0564 6418TIP3 H275829 2.504 10.877 12.984 0.7867 -0.8674 -0.1900 6419TIP3 OH275830 7.494 10.880 2.698 0.6824 -0.0412 -0.0025 6419TIP3 H175831 7.572 10.900 2.646 1.0375 -0.3150 0.4206 6419TIP3 H275832 7.448 10.813 2.647 -0.3986 1.6189 -1.3178 6420TIP3 OH275833 9.988 3.675 10.550 0.3829 0.3240 0.5121 6420TIP3 H175834 9.905 3.700 10.510 1.6818 0.6334 -2.2067 6420TIP3 H275835 9.964 3.616 10.622 -2.1309 -0.0273 -0.5276 6421TIP3 OH275836 5.458 7.428 9.709 -0.3262 0.7787 0.0080 6421TIP3 H175837 5.489 7.487 9.640 2.3786 -0.5220 -0.0261 6421TIP3 H275838 5.531 7.422 9.770 0.1484 -3.5125 -0.6804 6422TIP3 OH275839 6.685 5.160 3.408 -0.1145 -0.0701 -0.2520 6422TIP3 H175840 6.756 5.104 3.377 -0.2722 -0.5396 0.2211 6422TIP3 H275841 6.606 5.111 3.388 -0.2735 0.1456 -0.1558 6423TIP3 OH275842 1.474 1.712 1.698 -0.4467 -0.3325 -0.1332 6423TIP3 H175843 1.503 1.734 1.787 -2.1816 1.5367 0.0334 6423TIP3 H275844 1.389 1.669 1.710 0.4056 -2.3421 -0.8093 6424TIP3 OH275845 11.794 4.008 0.847 -0.2187 -0.1811 0.2675 6424TIP3 H175846 11.748 3.945 0.903 -0.7242 -0.4291 -0.4052 6424TIP3 H275847 11.887 3.991 0.861 -0.3298 -0.0457 1.2397 6425TIP3 OH275848 4.754 9.573 4.817 0.2646 0.4635 0.1351 6425TIP3 H175849 4.714 9.517 4.883 -0.8982 1.2158 0.1061 6425TIP3 H275850 4.766 9.658 4.860 0.5547 0.6386 -0.2789 6426TIP3 OH275851 11.592 0.811 0.225 -0.3243 -0.3651 0.5340 6426TIP3 H175852 11.573 0.756 0.301 -2.6786 1.1440 1.1308 6426TIP3 H275853 11.624 0.894 0.262 -0.1199 -0.1082 -0.1975 6427TIP3 OH275854 10.629 1.236 1.991 0.1626 -0.4712 0.2857 6427TIP3 H175855 10.689 1.227 1.918 -1.2920 0.6741 -1.1132 6427TIP3 H275856 10.573 1.310 1.968 0.4710 0.7978 3.1738 6428TIP3 OH275857 9.074 8.780 9.000 -0.6037 0.2900 -0.2620 6428TIP3 H175858 8.999 8.813 9.049 0.9400 2.1504 1.0352 6428TIP3 H275859 9.086 8.843 8.928 0.1366 0.4616 -0.0027 6429TIP3 OH275860 9.281 2.403 1.610 0.0705 -0.3296 0.5467 6429TIP3 H175861 9.356 2.462 1.602 -0.7353 0.9711 2.0990 6429TIP3 H275862 9.222 2.447 1.670 -1.0546 -2.2632 0.9386 6430TIP3 OH275863 11.634 6.087 3.915 -0.0246 -0.5303 -0.3276 6430TIP3 H175864 11.641 6.043 3.999 1.0809 0.4178 0.0973 6430TIP3 H275865 11.543 6.074 3.888 0.3947 -3.6937 -0.6042 6431TIP3 OH275866 9.304 1.040 0.723 0.1695 -0.0749 0.0556 6431TIP3 H175867 9.342 0.987 0.654 -0.0541 -0.3629 0.1501 6431TIP3 H275868 9.374 1.052 0.786 0.1740 -0.4011 0.1138 6432TIP3 OH275869 3.596 11.268 12.469 -0.3697 0.2231 0.3123 6432TIP3 H175870 3.618 11.350 12.426 -1.4215 1.1797 1.5291 6432TIP3 H275871 3.596 11.203 12.399 -0.2830 1.3946 -0.7951 6433TIP3 OH275872 3.390 0.278 12.397 0.0188 0.2732 0.1395 6433TIP3 H175873 3.387 0.290 12.492 -0.6424 0.9790 0.0414 6433TIP3 H275874 3.301 0.295 12.368 0.2745 0.3190 -0.6393 6434TIP3 OH275875 10.156 9.569 12.803 -0.1284 -0.3077 0.1390 6434TIP3 H175876 10.064 9.544 12.790 0.0002 0.2494 -2.5580 6434TIP3 H275877 10.162 9.593 12.895 -3.1413 1.4072 0.0186 6435TIP3 OH275878 1.520 1.260 8.881 -0.0815 -0.1431 -0.0170 6435TIP3 H175879 1.585 1.193 8.860 -0.2259 -0.1938 -0.3036 6435TIP3 H275880 1.440 1.211 8.901 -0.2019 -0.0555 -0.2801 6436TIP3 OH275881 9.797 1.577 11.241 0.7209 -0.5676 -0.5116 6436TIP3 H175882 9.848 1.604 11.165 0.6382 1.9673 0.2201 6436TIP3 H275883 9.859 1.579 11.314 0.6024 -2.1240 -0.3361 6437TIP3 OH275884 10.699 8.371 3.284 -0.0580 0.3593 0.1365 6437TIP3 H175885 10.665 8.415 3.206 -0.9023 2.0156 1.3768 6437TIP3 H275886 10.623 8.361 3.341 0.6977 -0.0065 1.1128 6438TIP3 OH275887 1.996 11.771 1.121 0.0374 0.3586 0.7452 6438TIP3 H175888 1.919 11.782 1.177 -0.1822 -1.3436 0.8446 6438TIP3 H275889 1.984 11.684 1.082 1.1102 0.7514 -0.5045 6439TIP3 OH275890 10.678 7.921 12.671 0.0519 -0.4832 -0.2563 6439TIP3 H175891 10.768 7.890 12.675 0.5920 1.0838 0.1763 6439TIP3 H275892 10.682 8.004 12.625 -0.9857 0.2050 0.8275 6440TIP3 OH275893 6.391 4.002 11.293 0.0590 -0.5784 0.2993 6440TIP3 H175894 6.407 4.085 11.249 0.6423 -0.6604 0.3607 6440TIP3 H275895 6.358 3.944 11.224 -0.6607 -0.2123 0.3191 6441TIP3 OH275896 3.486 2.486 8.679 -0.1236 -0.0891 0.2914 6441TIP3 H175897 3.490 2.427 8.604 -2.6646 -2.1154 1.5983 6441TIP3 H275898 3.396 2.518 8.680 -0.2648 -0.3509 2.5890 6442TIP3 OH275899 10.730 7.447 12.149 0.0473 0.8834 -0.4699 6442TIP3 H175900 10.643 7.468 12.115 0.3829 1.1844 -1.1551 6442TIP3 H275901 10.791 7.485 12.086 0.6806 0.4407 -0.1428 6443TIP3 OH275902 3.506 10.333 11.355 -0.1296 0.1825 -0.3486 6443TIP3 H175903 3.563 10.407 11.335 0.1102 0.6400 1.8034 6443TIP3 H275904 3.553 10.284 11.423 -0.9026 -1.1975 -0.7700 6444TIP3 OH275905 7.457 0.749 4.736 -0.3901 -0.1852 -0.3426 6444TIP3 H175906 7.518 0.684 4.770 1.3418 2.5626 2.3236 6444TIP3 H275907 7.381 0.698 4.706 1.7862 -3.5076 -0.7201 6445TIP3 OH275908 4.925 1.892 3.906 0.4492 -0.1878 -0.2386 6445TIP3 H175909 4.986 1.960 3.932 -1.4541 0.9433 1.5968 6445TIP3 H275910 4.937 1.884 3.812 2.5483 0.8032 -0.1155 6446TIP3 OH275911 3.232 10.321 10.933 0.3363 0.2401 0.0274 6446TIP3 H175912 3.249 10.230 10.908 1.8356 -0.3431 2.7665 6446TIP3 H275913 3.148 10.317 10.980 -0.1023 0.4942 -0.7093 6447TIP3 OH275914 4.436 2.886 8.623 0.5397 -0.1252 0.5609 6447TIP3 H175915 4.442 2.865 8.530 0.2070 1.6400 0.1030 6447TIP3 H275916 4.343 2.875 8.644 0.0276 2.2287 -0.0974 6448TIP3 OH275917 6.214 4.418 2.224 -0.5840 0.3268 -0.0056 6448TIP3 H175918 6.164 4.349 2.182 -1.5645 0.9361 0.1148 6448TIP3 H275919 6.248 4.378 2.304 -0.4713 -0.2417 -0.3386 6449TIP3 OH275920 1.824 6.787 12.926 -0.4387 -0.4031 -0.4981 6449TIP3 H175921 1.907 6.761 12.885 -0.9521 0.4205 -2.1762 6449TIP3 H275922 1.804 6.872 12.887 -1.8734 -0.4066 0.1771 6450TIP3 OH275923 2.821 8.002 11.401 0.1985 -0.0584 0.2802 6450TIP3 H175924 2.901 7.951 11.387 -0.4238 -0.8653 -0.4689 6450TIP3 H275925 2.769 7.988 11.321 -0.7889 0.2611 0.8444 6451TIP3 OH275926 5.847 1.272 2.756 0.1305 -0.6091 0.3346 6451TIP3 H175927 5.918 1.227 2.801 -0.2057 -1.0711 0.4134 6451TIP3 H275928 5.890 1.326 2.690 0.4645 -2.0031 -0.6107 6452TIP3 OH275929 5.783 4.618 2.595 0.6124 -0.3323 -0.0078 6452TIP3 H175930 5.703 4.566 2.606 1.8826 -2.5146 -0.3359 6452TIP3 H275931 5.829 4.576 2.522 2.7545 -0.1669 1.1514 6453TIP3 OH275932 7.647 1.398 12.426 0.3324 -0.4195 0.0920 6453TIP3 H175933 7.635 1.304 12.414 -1.3190 -0.1660 -0.5711 6453TIP3 H275934 7.573 1.424 12.481 0.2481 0.6295 -0.4882 6454TIP3 OH275935 3.610 10.759 1.544 -0.6238 0.5864 -0.4413 6454TIP3 H175936 3.593 10.666 1.557 0.2381 0.5278 0.3896 6454TIP3 H275937 3.552 10.803 1.606 1.0089 0.4516 1.2652 6455TIP3 OH275938 9.943 7.057 0.844 0.2726 -0.0528 -0.2427 6455TIP3 H175939 9.944 7.144 0.883 -1.7066 -0.0492 -0.1206 6455TIP3 H275940 10.025 7.017 0.872 0.6361 1.3160 0.7263 6456TIP3 OH275941 7.025 5.378 1.627 -0.4265 -0.3886 0.1945 6456TIP3 H175942 6.952 5.391 1.688 0.7355 -2.4925 2.1461 6456TIP3 H275943 7.004 5.297 1.581 -0.8284 0.6939 -1.6705 6457TIP3 OH275944 5.272 5.558 11.888 -0.3647 -0.9092 0.3836 6457TIP3 H175945 5.220 5.480 11.905 0.3184 -0.9712 2.3805 6457TIP3 H275946 5.207 5.626 11.867 -1.0728 -1.5554 0.4572 6458TIP3 OH275947 6.992 3.430 10.658 -0.3066 -0.9349 0.1571 6458TIP3 H175948 6.981 3.478 10.740 0.3062 -1.7221 0.7061 6458TIP3 H275949 6.925 3.362 10.662 -0.7890 -0.5037 -0.3596 6459TIP3 OH275950 7.908 9.698 3.968 0.0696 0.0514 0.0923 6459TIP3 H175951 7.827 9.747 3.959 -0.1934 -0.8320 -3.8843 6459TIP3 H275952 7.977 9.764 3.958 -0.1963 0.2832 -0.2128 6460TIP3 OH275953 6.455 5.066 3.790 -0.9829 0.0216 0.3379 6460TIP3 H175954 6.401 5.062 3.869 -1.4694 1.2191 0.0828 6460TIP3 H275955 6.412 5.130 3.734 0.5370 0.7857 -0.0046 6461TIP3 OH275956 2.628 8.309 10.197 0.0779 0.0441 0.0804 6461TIP3 H175957 2.650 8.217 10.213 0.9561 0.4222 1.2691 6461TIP3 H275958 2.626 8.348 10.285 2.1098 1.6601 -0.5101 6462TIP3 OH275959 10.766 9.834 9.659 -0.3517 0.2356 -0.7030 6462TIP3 H175960 10.764 9.747 9.700 0.0627 0.1536 -0.8484 6462TIP3 H275961 10.709 9.888 9.714 -1.1925 -0.3086 -1.0260 6463TIP3 OH275962 9.690 2.119 3.044 -0.4982 -0.2175 -0.5303 6463TIP3 H175963 9.691 2.034 3.002 1.1777 -0.4334 -0.1229 6463TIP3 H275964 9.612 2.162 3.010 -1.7573 -2.1453 -0.2330 6464TIP3 OH275965 9.803 6.475 3.901 0.5270 -0.1416 -0.0394 6464TIP3 H175966 9.851 6.492 3.820 -0.5171 0.2186 -0.5895 6464TIP3 H275967 9.824 6.549 3.957 0.8758 -0.1531 -0.1518 6465TIP3 OH275968 6.709 1.651 11.286 -0.4157 -0.2535 0.3449 6465TIP3 H175969 6.729 1.743 11.300 0.7070 -0.5218 0.5770 6465TIP3 H275970 6.714 1.612 11.373 2.7878 -1.2110 -0.1551 6466TIP3 OH275971 11.814 7.519 4.263 0.5029 0.6345 0.5273 6466TIP3 H175972 11.808 7.572 4.343 -0.8821 -0.1266 0.9585 6466TIP3 H275973 11.723 7.497 4.242 0.5193 2.8401 -2.6733 6467TIP3 OH275974 3.596 1.477 8.899 -0.4913 -0.2007 -0.2713 6467TIP3 H175975 3.559 1.488 8.986 2.0996 1.3211 0.7482 6467TIP3 H275976 3.533 1.520 8.841 -1.4766 0.1838 1.0354 6468TIP3 OH275977 10.180 5.333 0.744 -0.0671 0.0374 -0.9383 6468TIP3 H175978 10.116 5.374 0.685 -0.6862 -1.2178 -1.1713 6468TIP3 H275979 10.256 5.316 0.688 -0.3126 -0.3312 -1.1640 6469TIP3 OH275980 7.227 7.832 1.256 -0.4672 0.4749 0.3007 6469TIP3 H175981 7.282 7.860 1.182 -0.2266 0.0823 0.3253 6469TIP3 H275982 7.192 7.913 1.293 -0.7852 0.6611 -0.3954 6470TIP3 OH275983 10.120 0.529 12.436 -0.7571 0.4132 -0.0166 6470TIP3 H175984 10.149 0.450 12.389 0.9431 1.9439 -1.7245 6470TIP3 H275985 10.101 0.498 12.525 -0.3072 -1.9335 -0.6563 6471TIP3 OH275986 9.850 5.584 11.139 0.0246 -0.1471 0.3781 6471TIP3 H175987 9.827 5.557 11.227 -2.6962 0.2924 -0.1138 6471TIP3 H275988 9.839 5.505 11.086 -0.1839 0.0285 0.1577 6472TIP3 OH275989 11.036 8.494 1.905 0.2779 -0.5385 -0.1437 6472TIP3 H175990 11.010 8.431 1.837 0.4073 -0.1851 -0.5241 6472TIP3 H275991 11.021 8.447 1.987 -2.4163 -0.0924 -0.2746 6473TIP3 OH275992 0.723 2.331 1.806 -0.0800 -0.1668 -0.1885 6473TIP3 H175993 0.714 2.414 1.759 -1.3055 0.9151 1.8177 6473TIP3 H275994 0.665 2.271 1.759 0.2430 0.2982 -1.2247 6474TIP3 OH275995 11.418 0.156 12.202 0.4647 0.0984 -0.1413 6474TIP3 H175996 11.476 0.191 12.135 0.8731 -0.3156 -0.0061 6474TIP3 H275997 11.361 0.094 12.156 0.2824 0.3287 -0.2297 6475TIP3 OH275998 4.748 7.654 0.203 -0.3026 -0.0524 -0.3529 6475TIP3 H175999 4.667 7.615 0.235 0.3556 0.1128 1.6644 6475TIP3 H276000 4.796 7.581 0.164 -0.7911 -0.4467 -0.2292 6476TIP3 OH276001 3.891 11.755 4.391 -0.0355 -0.4311 -0.4350 6476TIP3 H176002 3.814 11.745 4.447 -0.5301 -0.8502 -1.1770 6476TIP3 H276003 3.964 11.765 4.453 -0.6993 0.1503 0.2732 6477TIP3 OH276004 10.047 4.543 3.741 -0.4624 -0.2503 0.2409 6477TIP3 H176005 10.076 4.593 3.817 -1.2736 -0.7649 0.8998 6477TIP3 H276006 10.107 4.469 3.736 -0.3044 -0.1256 0.2646 6478TIP3 OH276007 7.559 3.170 10.958 0.0252 -0.0453 0.0957 6478TIP3 H176008 7.475 3.162 11.003 0.0871 0.9635 0.4138 6478TIP3 H276009 7.536 3.177 10.865 -0.2349 0.0280 0.1637 6479TIP3 OH276010 2.052 0.361 9.926 -0.7344 0.4556 -0.7902 6479TIP3 H176011 2.031 0.454 9.920 -1.0336 0.3964 -0.6921 6479TIP3 H276012 1.992 0.327 9.992 0.8935 0.6281 0.8575 6480TIP3 OH276013 9.438 8.796 0.446 0.3840 0.1087 -0.4392 6480TIP3 H176014 9.358 8.776 0.494 1.3065 -0.7539 0.8112 6480TIP3 H276015 9.466 8.711 0.410 2.0569 -0.1385 1.2931 6481TIP3 OH276016 4.581 2.926 1.698 -0.0671 -0.4226 -0.5899 6481TIP3 H176017 4.651 2.928 1.764 -0.1817 -0.7469 -0.4564 6481TIP3 H276018 4.536 3.010 1.709 0.1961 -0.2843 -0.5608 6482TIP3 OH276019 7.672 3.331 1.594 0.0705 0.3164 -0.2964 6482TIP3 H176020 7.582 3.299 1.607 -0.1810 0.2576 -1.9956 6482TIP3 H276021 7.693 3.307 1.504 1.8292 0.2925 0.0960 6483TIP3 OH276022 1.863 1.863 3.474 -0.5726 -0.1475 -0.2614 6483TIP3 H176023 1.807 1.866 3.551 -0.9427 -1.1265 -0.4802 6483TIP3 H276024 1.830 1.790 3.423 0.1504 0.0133 -0.9833 6484TIP3 OH276025 6.968 10.059 11.185 -0.0704 0.4209 -0.0113 6484TIP3 H176026 7.040 10.010 11.144 -1.3982 -2.4465 0.8130 6484TIP3 H276027 7.010 10.111 11.253 1.4023 0.0904 -0.6230 6485TIP3 OH276028 10.397 7.665 3.746 0.3563 -0.1191 -0.3879 6485TIP3 H176029 10.492 7.674 3.740 0.5087 -0.4098 1.2111 6485TIP3 H276030 10.383 7.590 3.804 -0.8348 0.7393 0.4914 6486TIP3 OH276031 7.689 2.351 3.626 -0.5647 -0.5442 -0.1092 6486TIP3 H176032 7.622 2.353 3.694 -0.4865 -0.8091 -0.0223 6486TIP3 H276033 7.675 2.267 3.582 -1.0803 -0.0558 -0.8892 6487TIP3 OH276034 2.019 6.332 10.174 -0.1176 -0.0134 -0.0322 6487TIP3 H176035 2.062 6.404 10.127 0.7240 -1.6338 -1.8948 6487TIP3 H276036 1.926 6.345 10.159 0.0748 0.2398 -1.0536 6488TIP3 OH276037 1.404 2.539 11.132 -0.2169 -0.2405 0.3946 6488TIP3 H176038 1.405 2.525 11.037 0.2299 2.0697 -0.0058 6488TIP3 H276039 1.325 2.494 11.162 -2.0888 1.5142 -1.5638 6489TIP3 OH276040 8.361 6.733 12.073 -0.2543 0.2308 0.3075 6489TIP3 H176041 8.363 6.826 12.096 2.0055 0.0762 0.8795 6489TIP3 H276042 8.389 6.731 11.982 -0.5113 0.1062 0.2296 6490TIP3 OH276043 8.019 0.496 12.637 0.4671 -0.1397 0.1750 6490TIP3 H176044 8.074 0.541 12.572 0.9421 -0.0485 0.6306 6490TIP3 H276045 7.953 0.561 12.662 0.1055 -0.2723 -0.4250 6491TIP3 OH276046 9.551 6.200 0.372 -0.0001 -0.2256 -0.2784 6491TIP3 H176047 9.627 6.254 0.347 -0.3634 0.4095 -0.0376 6491TIP3 H276048 9.512 6.174 0.289 0.5183 -0.6149 -0.4050 6492TIP3 OH276049 9.862 6.763 12.740 -0.2999 -0.1948 0.0231 6492TIP3 H176050 9.830 6.768 12.649 0.2176 0.1413 -0.1421 6492TIP3 H276051 9.921 6.688 12.740 -0.4161 -0.2868 0.1226 6493TIP3 OH276052 5.781 9.616 10.012 -0.1218 -0.3041 0.0628 6493TIP3 H176053 5.851 9.614 10.077 1.2575 0.4409 -1.3099 6493TIP3 H276054 5.750 9.707 10.012 -1.1745 -0.6415 0.7038 6494TIP3 OH276055 3.349 3.513 12.744 -0.5857 0.0675 0.0512 6494TIP3 H176056 3.400 3.543 12.819 0.4314 -1.0408 -0.1859 6494TIP3 H276057 3.270 3.474 12.782 0.5133 -1.6605 0.6469 6495TIP3 OH276058 3.044 1.765 0.945 0.3294 -0.5357 0.6309 6495TIP3 H176059 3.126 1.800 0.909 -0.7900 1.1587 -0.3660 6495TIP3 H276060 3.030 1.683 0.898 1.3328 -0.7314 0.6518 6496TIP3 OH276061 6.901 6.488 1.227 -0.4304 -0.4017 -0.1217 6496TIP3 H176062 6.938 6.502 1.140 -1.7047 -1.7482 -0.9178 6496TIP3 H276063 6.806 6.493 1.214 -0.6382 -0.1715 1.2897 6497TIP3 OH276064 9.260 0.098 2.941 -0.1623 -0.3834 0.4605 6497TIP3 H176065 9.293 0.026 2.996 -0.1069 1.2034 2.6205 6497TIP3 H276066 9.179 0.125 2.983 -0.0618 0.9684 -0.1585 6498TIP3 OH276067 10.992 3.167 9.149 -0.0893 0.5250 0.1390 6498TIP3 H176068 11.030 3.252 9.131 1.1329 0.1951 1.0609 6498TIP3 H276069 10.902 3.173 9.116 -0.1387 2.2822 0.5393 6499TIP3 OH276070 4.980 11.408 4.372 -0.4107 0.0174 -0.1225 6499TIP3 H176071 4.901 11.378 4.327 -0.8599 1.3296 -0.2294 6499TIP3 H276072 4.948 11.462 4.444 0.3898 1.7743 -1.0187 6500TIP3 OH276073 6.072 7.999 2.545 -0.9622 0.0324 0.2335 6500TIP3 H176074 6.016 8.018 2.621 -0.2527 3.6073 0.0287 6500TIP3 H276075 6.161 7.996 2.581 -0.9001 -3.0140 0.1382 6501TIP3 OH276076 3.317 6.330 2.057 0.3941 -0.0758 -0.2062 6501TIP3 H176077 3.339 6.335 2.150 0.9254 0.8547 -0.3734 6501TIP3 H276078 3.322 6.236 2.037 2.5775 -0.0971 0.1711 6502TIP3 OH276079 1.947 8.750 0.152 -0.5022 0.0852 0.0542 6502TIP3 H176080 2.024 8.802 0.129 0.0479 -0.3627 0.8036 6502TIP3 H276081 1.873 8.799 0.116 0.1591 0.3229 -1.0266 6503TIP3 OH276082 11.000 3.452 8.395 0.7399 0.0551 -0.3089 6503TIP3 H176083 10.975 3.541 8.370 2.1617 0.8308 0.9032 6503TIP3 H276084 11.079 3.434 8.344 0.2769 -0.6471 -0.7887 6504TIP3 OH276085 6.283 9.513 11.470 0.5913 0.1869 -0.0015 6504TIP3 H176086 6.345 9.487 11.402 1.2144 0.6551 0.3724 6504TIP3 H276087 6.318 9.473 11.550 -0.7795 -1.3455 -0.1419 6505TIP3 OH276088 0.105 1.389 12.057 0.2533 0.0718 0.2444 6505TIP3 H176089 0.168 1.333 12.102 0.2715 -0.5558 -0.5326 6505TIP3 H276090 0.028 1.389 12.113 0.6208 0.0928 0.7506 6506TIP3 OH276091 10.998 10.413 2.696 -0.0648 -0.5422 0.3287 6506TIP3 H176092 11.092 10.417 2.715 0.0452 -0.4371 -0.2127 6506TIP3 H276093 10.987 10.334 2.643 -0.5556 -1.5077 1.8194 6507TIP3 OH276094 10.156 5.058 0.575 0.3910 0.1744 0.0272 6507TIP3 H176095 10.223 5.030 0.512 -0.9327 -0.2605 -1.2601 6507TIP3 H276096 10.159 5.154 0.572 2.1149 0.2044 1.3202 6508TIP3 OH276097 2.767 10.435 12.781 0.5606 0.8331 -0.0916 6508TIP3 H176098 2.790 10.460 12.692 -1.6769 1.9448 -0.4482 6508TIP3 H276099 2.774 10.339 12.782 -0.0982 0.7333 -1.7150 6509TIP3 OH276100 3.700 11.077 10.293 -0.2906 0.5162 -0.2801 6509TIP3 H176101 3.756 11.026 10.235 -0.7998 -0.9996 0.5160 6509TIP3 H276102 3.674 11.016 10.362 -1.5288 1.6427 0.3014 6510TIP3 OH276103 10.039 0.150 12.727 -0.2282 -0.1446 0.0505 6510TIP3 H176104 10.003 0.133 12.814 -1.6333 -0.0003 -0.4842 6510TIP3 H276105 9.973 0.203 12.683 0.6166 0.0887 -0.9979 6511TIP3 OH276106 9.537 9.749 11.657 -0.6839 -0.3263 0.9188 6511TIP3 H176107 9.511 9.664 11.693 -0.6124 -0.4117 0.7689 6511TIP3 H276108 9.570 9.798 11.732 0.5325 -0.9054 0.7827 6512TIP3 OH276109 10.927 8.347 10.978 -0.0023 0.2584 -0.1559 6512TIP3 H176110 11.018 8.365 10.955 0.6400 2.6292 3.4293 6512TIP3 H276111 10.931 8.266 11.029 -0.2584 -0.6522 -1.5235 6513TIP3 OH276112 8.682 2.242 10.682 0.0060 -0.3887 0.2918 6513TIP3 H176113 8.757 2.275 10.730 -0.4560 1.2854 -0.0899 6513TIP3 H276114 8.664 2.156 10.721 -0.2185 0.7971 2.9689 6514TIP3 OH276115 1.629 1.958 0.037 -0.0586 -0.3606 0.2906 6514TIP3 H176116 1.717 1.991 0.016 0.5560 -0.8480 1.9783 6514TIP3 H276117 1.628 1.870 -0.000 -0.1640 -0.0375 -0.4947 6515TIP3 OH276118 10.836 4.433 3.604 -0.2664 0.0977 -0.2823 6515TIP3 H176119 10.918 4.386 3.619 -1.0757 -1.2266 0.1799 6515TIP3 H276120 10.839 4.456 3.511 1.1836 1.2258 -0.0000 6516TIP3 OH276121 11.242 11.694 4.255 0.3742 -0.7409 0.1267 6516TIP3 H176122 11.161 11.738 4.230 -1.2112 -1.6278 3.1870 6516TIP3 H276123 11.220 11.601 4.256 2.1301 -1.2269 -1.0914 6517TIP3 OH276124 5.612 5.677 12.031 -0.1163 -0.3127 -0.1299 6517TIP3 H176125 5.618 5.640 12.120 -1.3262 -0.6639 -0.1854 6517TIP3 H276126 5.559 5.755 12.041 0.0826 -0.1296 -0.4925 6518TIP3 OH276127 7.937 9.764 1.803 -0.5143 -0.1256 0.2761 6518TIP3 H176128 7.980 9.683 1.834 1.1838 1.6287 2.9200 6518TIP3 H276129 8.005 9.831 1.809 -2.3361 1.8707 -0.1394 6519TIP3 OH276130 10.946 9.724 11.416 -0.0829 0.4095 -1.1271 6519TIP3 H176131 10.860 9.763 11.403 -1.1554 -1.2686 0.4658 6519TIP3 H276132 10.967 9.682 11.332 -2.2271 -1.7011 -0.7062 6520TIP3 OH276133 0.665 10.502 9.208 0.0619 -0.7508 0.8684 6520TIP3 H176134 0.609 10.437 9.164 -1.1970 1.3554 -0.8554 6520TIP3 H276135 0.753 10.483 9.175 -0.6894 0.0821 -1.9147 6521TIP3 OH276136 6.088 1.870 3.359 -0.0321 -0.1022 0.3197 6521TIP3 H176137 6.012 1.898 3.411 0.2996 -0.6912 1.1555 6521TIP3 H276138 6.051 1.842 3.275 -0.8448 -1.1307 0.9940 6522TIP3 OH276139 8.606 9.054 0.787 -0.0153 1.0545 0.0237 6522TIP3 H176140 8.543 9.008 0.730 -0.7686 1.2442 0.6830 6522TIP3 H276141 8.690 9.011 0.769 -0.5561 -0.0662 0.0465 6523TIP3 OH276142 3.297 10.169 1.107 0.1762 -0.1505 0.2609 6523TIP3 H176143 3.283 10.173 1.201 -1.2084 -0.4990 0.0862 6523TIP3 H276144 3.255 10.248 1.073 1.2603 0.3286 -0.0151 6524TIP3 OH276145 9.900 0.389 0.897 -0.1051 0.3777 0.5254 6524TIP3 H176146 9.836 0.332 0.854 -0.5826 3.1531 -2.9217 6524TIP3 H276147 9.853 0.427 0.971 -2.1774 1.4266 -1.2224 6525TIP3 OH276148 10.760 7.448 2.871 0.0810 -0.3724 -0.4183 6525TIP3 H176149 10.849 7.474 2.845 0.2570 0.7143 1.1646 6525TIP3 H276150 10.774 7.381 2.938 -0.2256 0.7729 0.8362 6526TIP3 OH276151 8.014 5.551 4.071 0.2904 0.3868 0.6139 6526TIP3 H176152 7.997 5.458 4.084 -0.3876 0.6085 1.4338 6526TIP3 H276153 8.079 5.554 4.001 0.6038 -0.7134 0.8369 6527TIP3 OH276154 4.880 3.097 2.617 0.6610 -0.1087 0.0725 6527TIP3 H176155 4.806 3.085 2.675 0.4750 0.9463 0.0826 6527TIP3 H276156 4.843 3.094 2.528 0.6264 0.2196 0.0726 6528TIP3 OH276157 10.885 5.627 1.499 -0.7047 0.2071 -0.6265 6528TIP3 H176158 10.977 5.639 1.474 -0.8356 2.2046 -0.2899 6528TIP3 H276159 10.889 5.581 1.583 -0.1058 -1.3259 -1.4369 6529TIP3 OH276160 4.378 10.209 3.848 -0.1124 0.8032 0.1881 6529TIP3 H176161 4.379 10.113 3.849 -2.0957 0.7478 1.1135 6529TIP3 H276162 4.357 10.231 3.757 0.5503 0.3844 -0.0765 6530TIP3 OH276163 7.553 5.988 2.042 -0.1467 0.2308 0.4496 6530TIP3 H176164 7.491 5.961 2.110 1.2957 0.4499 1.9025 6530TIP3 H276165 7.511 5.963 1.960 -2.6862 1.4114 1.2923 6531TIP3 OH276166 4.072 4.772 9.350 0.0478 -0.0506 -0.2878 6531TIP3 H176167 4.055 4.840 9.415 -0.8861 0.3750 -0.9624 6531TIP3 H276168 4.154 4.731 9.379 1.7458 2.6474 -0.9188 6532TIP3 OH276169 7.781 11.185 10.701 -0.0018 -0.1506 0.2838 6532TIP3 H176170 7.692 11.215 10.718 0.1140 -0.5773 1.8078 6532TIP3 H276171 7.793 11.111 10.760 0.7366 -1.3098 -1.2729 6533TIP3 OH276172 2.615 0.403 12.085 -0.3948 -0.5112 -0.0131 6533TIP3 H176173 2.586 0.482 12.039 2.0122 -0.2427 -1.2391 6533TIP3 H276174 2.651 0.434 12.168 0.7085 -0.2513 -0.5680 6534TIP3 OH276175 7.103 0.695 10.505 0.4595 -0.0068 -0.0948 6534TIP3 H176176 7.117 0.601 10.495 -0.3953 -0.0600 -0.9223 6534TIP3 H276177 7.009 0.703 10.524 0.9514 0.5187 2.5569 6535TIP3 OH276178 0.014 9.255 8.805 0.4310 -0.1235 -0.4429 6535TIP3 H176179 0.005 9.307 8.726 0.3032 3.1847 1.5453 6535TIP3 H276180 0.108 9.257 8.825 0.3250 0.0115 0.0644 6536TIP3 OH276181 4.028 9.799 12.508 0.0031 -0.6249 -0.0340 6536TIP3 H176182 3.974 9.861 12.459 0.6977 0.7346 0.8784 6536TIP3 H276183 4.071 9.747 12.440 -0.6177 -0.1599 -0.8077 6537TIP3 OH276184 8.715 6.901 4.869 -0.2377 -0.0147 0.1745 6537TIP3 H176185 8.746 6.882 4.957 -2.3834 -1.1445 0.7449 6537TIP3 H276186 8.649 6.969 4.880 -2.5604 -2.0612 -0.0871 6538TIP3 OH276187 9.757 11.566 0.662 -0.3129 0.0048 0.0101 6538TIP3 H176188 9.733 11.486 0.615 1.4137 -0.4785 -0.1278 6538TIP3 H276189 9.828 11.604 0.610 0.0563 0.7089 0.9935 6539TIP3 OH276190 8.492 6.545 10.606 0.2686 0.5285 -0.0576 6539TIP3 H176191 8.414 6.592 10.575 -0.6882 -0.7855 0.2167 6539TIP3 H276192 8.560 6.611 10.611 -0.5095 1.4972 -1.4783 6540TIP3 OH276193 9.793 8.569 12.541 0.0474 -0.0933 -0.5263 6540TIP3 H176194 9.840 8.526 12.613 1.5786 -1.1026 -2.0415 6540TIP3 H276195 9.840 8.651 12.527 -0.0345 -0.0569 -0.5853 6541TIP3 OH276196 11.179 8.551 0.787 -0.4363 0.1492 -0.2578 6541TIP3 H176197 11.120 8.501 0.843 0.9294 -2.1128 -0.7146 6541TIP3 H276198 11.187 8.498 0.707 0.7872 1.3028 -0.9357 6542TIP3 OH276199 0.931 0.394 8.762 -0.1067 -0.0435 0.3110 6542TIP3 H176200 0.940 0.450 8.684 -0.2848 -0.0508 0.2855 6542TIP3 H276201 0.862 0.436 8.814 1.7258 1.4171 1.7033 6543TIP3 OH276202 9.792 2.733 2.723 -0.2611 -0.3529 0.5560 6543TIP3 H176203 9.724 2.668 2.705 -1.1715 0.7011 0.0209 6543TIP3 H276204 9.781 2.799 2.654 1.8203 -0.5249 -0.0207 6544TIP3 OH276205 2.212 0.051 1.139 -0.5854 0.6617 -0.4624 6544TIP3 H176206 2.233 0.073 1.048 -3.0135 0.8573 -1.0598 6544TIP3 H276207 2.135 -0.005 1.132 0.7195 -1.4855 1.4070 6545TIP3 OH276208 8.798 8.227 3.744 -0.3669 -0.5471 0.6141 6545TIP3 H176209 8.800 8.321 3.725 -2.0077 -0.5398 0.3200 6545TIP3 H276210 8.708 8.200 3.724 0.4181 -2.4779 -0.6997 6546TIP3 OH276211 3.139 4.400 9.103 0.4150 -0.0018 0.3800 6546TIP3 H176212 3.104 4.326 9.054 1.4869 -0.5543 0.4363 6546TIP3 H276213 3.181 4.455 9.037 2.1099 -0.8877 0.6649 6547TIP3 OH276214 8.263 4.592 8.669 0.1074 0.0280 0.1504 6547TIP3 H176215 8.341 4.540 8.649 0.6733 0.7794 0.3613 6547TIP3 H276216 8.196 4.557 8.611 0.3602 -1.2090 0.5562 6548TIP3 OH276217 4.195 2.492 0.745 -0.0567 -0.2140 -0.2320 6548TIP3 H176218 4.197 2.401 0.715 -0.1932 -0.3024 0.0286 6548TIP3 H276219 4.263 2.496 0.812 -0.8084 -0.4016 0.5519 6549TIP3 OH276220 4.385 10.400 11.995 0.6680 -0.5373 0.1035 6549TIP3 H176221 4.373 10.365 11.907 0.8301 -3.3801 1.1216 6549TIP3 H276222 4.355 10.491 11.989 -2.2532 -1.5032 -2.1495 6550TIP3 OH276223 0.182 2.771 10.015 0.8093 0.2761 0.2358 6550TIP3 H176224 0.248 2.705 10.033 -0.2070 -0.3503 1.9319 6550TIP3 H276225 0.146 2.793 10.101 -1.3869 0.3657 -0.6357 6551TIP3 OH276226 2.334 2.513 0.961 0.4734 0.5669 0.3377 6551TIP3 H176227 2.322 2.421 0.939 2.0196 0.1284 1.2035 6551TIP3 H276228 2.265 2.532 1.025 -0.6433 0.3822 -0.7745 6552TIP3 OH276229 3.225 0.545 8.160 -0.0132 0.2226 -0.3376 6552TIP3 H176230 3.172 0.504 8.228 -0.2734 2.0466 0.6377 6552TIP3 H276231 3.184 0.518 8.078 -1.6315 0.4444 0.3514 6553TIP3 OH276232 11.265 0.009 10.024 0.6603 -0.1105 0.0216 6553TIP3 H176233 11.199 0.076 10.041 0.6733 0.2957 -1.3641 6553TIP3 H276234 11.266 -0.045 10.103 -0.6391 0.4566 0.4514 6554TIP3 OH276235 0.124 4.059 3.438 -0.2950 -0.0461 -0.4329 6554TIP3 H176236 0.097 4.151 3.434 -0.4842 -0.1464 -1.7826 6554TIP3 H276237 0.147 4.037 3.348 -0.8075 -1.4929 -0.2299 6555TIP3 OH276238 3.632 1.852 0.857 0.3332 0.7012 -0.3749 6555TIP3 H176239 3.622 1.904 0.777 0.5203 1.3092 -0.0087 6555TIP3 H276240 3.547 1.860 0.901 0.2159 0.3318 -0.5311 6556TIP3 OH276241 8.043 9.257 11.309 0.1601 0.5265 0.8003 6556TIP3 H176242 8.059 9.189 11.244 0.5208 -0.2468 1.6826 6556TIP3 H276243 8.051 9.339 11.260 2.5623 0.0539 0.2700 6557TIP3 OH276244 0.814 3.854 1.452 -0.0378 0.4114 -0.0990 6557TIP3 H176245 0.887 3.792 1.457 -0.9463 -0.6322 0.5984 6557TIP3 H276246 0.789 3.868 1.543 -1.7063 -0.4803 -0.3794 6558TIP3 OH276247 5.880 5.142 10.519 0.1177 0.3594 -0.1688 6558TIP3 H176248 5.831 5.206 10.468 -0.8157 0.8580 1.2895 6558TIP3 H276249 5.863 5.059 10.475 1.2671 1.0370 -2.0282 6559TIP3 OH276250 11.337 5.014 9.179 -0.1467 0.5001 -0.7626 6559TIP3 H176251 11.335 5.006 9.274 -0.6311 -1.9906 -0.8957 6559TIP3 H276252 11.245 5.006 9.153 0.2179 -2.0329 -1.5305 6560TIP3 OH276253 2.004 5.113 11.794 -0.1467 0.0045 0.0642 6560TIP3 H176254 2.015 5.019 11.782 3.1083 0.1741 0.6753 6560TIP3 H276255 1.985 5.124 11.887 -1.7059 -0.0782 -0.2288 6561TIP3 OH276256 3.224 11.555 11.898 0.4074 0.4446 -0.2280 6561TIP3 H176257 3.131 11.565 11.918 0.7463 2.2269 0.6390 6561TIP3 H276258 3.227 11.547 11.802 -0.6505 0.1205 -0.2459 6562TIP3 OH276259 5.418 9.671 2.898 -0.9844 0.4771 0.0536 6562TIP3 H176260 5.432 9.580 2.924 -0.7778 1.0574 2.1843 6562TIP3 H276261 5.323 9.684 2.907 -0.7564 1.0613 2.0633 6563TIP3 OH276262 7.353 8.197 12.677 -0.5616 -0.0762 -0.1812 6563TIP3 H176263 7.393 8.203 12.764 0.1166 0.6506 -0.5278 6563TIP3 H276264 7.359 8.105 12.653 0.2495 -0.1005 0.0906 6564TIP3 OH276265 9.295 7.626 4.252 0.1138 0.2257 -0.0092 6564TIP3 H176266 9.297 7.719 4.229 -2.6869 0.7564 1.5163 6564TIP3 H276267 9.313 7.624 4.346 -0.3956 -0.7110 0.0750 6565TIP3 OH276268 9.514 6.699 12.819 0.7041 -0.1811 -1.2547 6565TIP3 H176269 9.526 6.731 12.908 0.3721 1.5804 -1.7969 6565TIP3 H276270 9.560 6.615 12.817 0.1876 -0.5614 0.7273 6566TIP3 OH276271 5.233 10.396 10.063 0.5152 -0.3965 -0.1128 6566TIP3 H176272 5.301 10.420 10.126 -0.8118 0.3607 1.0928 6566TIP3 H276273 5.260 10.437 9.981 0.9161 0.9065 0.6451 6567TIP3 OH276274 11.068 7.194 8.974 -0.4571 -0.1403 0.5003 6567TIP3 H176275 10.998 7.131 8.993 -1.5233 0.8643 0.0296 6567TIP3 H276276 11.094 7.175 8.884 -0.7117 0.0402 0.3901 6568TIP3 OH276277 3.955 8.219 0.510 -0.0131 0.2166 -0.1402 6568TIP3 H176278 3.996 8.252 0.430 0.1029 -0.4588 -0.3681 6568TIP3 H276279 4.020 8.160 0.548 -1.3673 -2.3465 -1.4833 6569TIP3 OH276280 6.505 8.932 2.097 0.6400 0.0331 0.5084 6569TIP3 H176281 6.477 8.991 2.027 0.6695 1.2031 1.4458 6569TIP3 H276282 6.586 8.893 2.065 0.4606 0.2656 -0.2501 6570TIP3 OH276283 11.095 6.617 11.122 -0.3590 -0.3267 -0.3270 6570TIP3 H176284 11.169 6.567 11.089 -0.0046 0.4256 -0.7016 6570TIP3 H276285 11.124 6.647 11.208 -0.1929 0.0301 -0.5048 6571TIP3 OH276286 1.644 10.254 1.393 0.4466 -0.1989 -0.7156 6571TIP3 H176287 1.583 10.296 1.334 1.3989 -1.0839 -2.4083 6571TIP3 H276288 1.600 10.173 1.419 1.2077 -1.3345 -2.7273 6572TIP3 OH276289 5.512 6.668 9.315 0.4222 0.0469 -0.1993 6572TIP3 H176290 5.558 6.747 9.342 -1.3136 0.9813 0.1744 6572TIP3 H276291 5.462 6.695 9.238 -0.3852 -0.5953 0.0861 6573TIP3 OH276292 9.062 11.448 12.493 -0.0877 0.3246 -0.1079 6573TIP3 H176293 9.017 11.479 12.571 0.5842 -2.3957 1.4803 6573TIP3 H276294 9.155 11.451 12.516 0.0632 -1.4369 -0.3936 6574TIP3 OH276295 6.407 4.850 9.252 -0.2676 -0.2058 0.8009 6574TIP3 H176296 6.488 4.801 9.264 1.1779 1.6799 -0.5882 6574TIP3 H276297 6.383 4.834 9.161 -0.3523 0.7961 0.6351 6575TIP3 OH276298 11.262 5.288 1.572 0.0066 0.1065 -0.0143 6575TIP3 H176299 11.250 5.254 1.661 -0.8744 0.1308 -0.1125 6575TIP3 H276300 11.327 5.229 1.533 0.5911 0.2501 0.7205 6576TIP3 OH276301 5.008 11.118 0.872 0.5669 -0.2191 0.0392 6576TIP3 H176302 5.099 11.107 0.844 0.2811 -0.0386 -1.0120 6576TIP3 H276303 4.975 11.028 0.883 0.6661 -0.3011 -0.3053 6577TIP3 OH276304 5.913 8.176 3.571 -0.3977 -0.4094 0.1446 6577TIP3 H176305 5.972 8.167 3.496 0.0953 1.5942 0.2339 6577TIP3 H276306 5.870 8.091 3.577 -0.6804 -0.5701 -2.5912 6578TIP3 OH276307 3.611 7.967 10.159 0.0267 0.7236 0.2074 6578TIP3 H176308 3.657 7.993 10.238 -0.8477 1.5623 0.4514 6578TIP3 H276309 3.548 7.901 10.188 0.3732 0.3159 0.0425 6579TIP3 OH276310 7.023 6.897 3.991 -0.0542 -0.4210 -0.0680 6579TIP3 H176311 7.102 6.919 3.942 0.2476 -0.6775 0.2977 6579TIP3 H276312 7.019 6.961 4.062 -0.8296 0.3398 -0.7758 6580TIP3 OH276313 10.810 9.851 9.395 0.0820 0.0183 -0.0856 6580TIP3 H176314 10.805 9.858 9.490 2.1794 -0.9721 0.1592 6580TIP3 H276315 10.730 9.804 9.371 -1.0492 1.2860 1.0161 6581TIP3 OH276316 0.404 0.883 2.871 0.1466 -0.3550 -0.3235 6581TIP3 H176317 0.354 0.907 2.793 -0.8559 -0.2401 0.3260 6581TIP3 H276318 0.343 0.832 2.924 0.7774 -0.3635 0.4206 6582TIP3 OH276319 6.060 0.563 8.693 0.7209 -0.5167 -0.5087 6582TIP3 H176320 6.098 0.546 8.607 4.0094 -2.0947 1.0870 6582TIP3 H276321 6.026 0.478 8.721 -0.4950 0.0227 -0.2743 6583TIP3 OH276322 9.259 11.529 4.009 0.2579 -0.0578 -0.2691 6583TIP3 H176323 9.328 11.478 4.052 0.4880 1.9347 1.9065 6583TIP3 H276324 9.265 11.616 4.049 -3.7147 0.1392 0.3013 6584TIP3 OH276325 6.912 4.133 2.514 -0.2664 -0.2813 -0.3097 6584TIP3 H176326 6.878 4.219 2.489 2.0127 0.6738 -0.3488 6584TIP3 H276327 6.998 4.128 2.472 0.2175 -2.0347 0.7876 6585TIP3 OH276328 7.720 0.073 10.783 -0.2412 0.3815 0.3052 6585TIP3 H176329 7.776 0.002 10.815 -0.3961 -0.7000 -1.6836 6585TIP3 H276330 7.770 0.152 10.803 0.6387 -0.3558 1.2027 6586TIP3 OH276331 9.799 7.481 1.109 0.1179 0.1337 -1.0421 6586TIP3 H176332 9.821 7.541 1.180 -0.0427 1.0298 -1.7308 6586TIP3 H276333 9.779 7.398 1.153 -2.8993 1.3971 0.2683 6587TIP3 OH276334 8.733 0.521 9.003 -0.0014 -0.0337 -0.2583 6587TIP3 H176335 8.823 0.507 8.974 0.3689 -1.6101 1.4944 6587TIP3 H276336 8.730 0.614 9.026 0.5037 0.5576 -2.4074 6588TIP3 OH276337 8.686 6.155 8.344 0.4171 -0.4412 1.1425 6588TIP3 H176338 8.714 6.068 8.318 1.4188 0.1483 0.1857 6588TIP3 H276339 8.639 6.189 8.268 1.9643 0.6762 0.6382 6589TIP3 OH276340 3.713 9.748 2.700 -0.3221 -0.4154 -0.3387 6589TIP3 H176341 3.682 9.673 2.751 -0.1691 -0.3832 -0.1974 6589TIP3 H276342 3.766 9.798 2.761 -1.7206 0.6694 0.0321 6590TIP3 OH276343 11.230 11.529 11.233 -0.5238 -0.2679 0.2125 6590TIP3 H176344 11.192 11.469 11.169 0.5788 -2.2172 1.2912 6590TIP3 H276345 11.318 11.495 11.249 -0.2339 1.0487 1.6352 6591TIP3 OH276346 8.204 2.604 10.708 0.1656 0.1041 0.4829 6591TIP3 H176347 8.247 2.654 10.639 -1.3996 -1.5561 -1.8128 6591TIP3 H276348 8.120 2.577 10.671 0.0741 -2.5062 2.3057 6592TIP3 OH276349 3.511 0.379 2.421 0.5402 -0.0009 -0.1991 6592TIP3 H176350 3.597 0.420 2.415 1.0121 -1.0268 -0.8700 6592TIP3 H276351 3.504 0.327 2.341 0.4763 -2.1065 1.0749 6593TIP3 OH276352 1.338 2.616 2.719 0.4938 0.7425 1.0037 6593TIP3 H176353 1.346 2.521 2.715 0.2413 0.7702 -0.6495 6593TIP3 H276354 1.260 2.632 2.773 -0.0271 -0.0137 0.4878 6594TIP3 OH276355 5.361 1.193 10.648 -0.2966 1.0164 -0.0978 6594TIP3 H176356 5.369 1.171 10.555 0.1726 -0.7479 0.3139 6594TIP3 H276357 5.296 1.263 10.651 -0.8847 0.5822 -1.6927 6595TIP3 OH276358 3.227 4.630 1.221 -0.4715 0.1590 -0.4172 6595TIP3 H176359 3.165 4.590 1.160 1.3160 0.2085 -2.3505 6595TIP3 H276360 3.272 4.697 1.170 0.4744 0.8396 1.2175 6596TIP3 OH276361 9.942 11.562 1.664 0.1852 -0.3015 -0.1348 6596TIP3 H176362 9.946 11.468 1.646 0.4302 -0.6758 1.6532 6596TIP3 H276363 9.981 11.603 1.587 -0.3449 -1.6263 -1.1450 6597TIP3 OH276364 7.909 5.018 10.441 -0.4930 -0.6327 -0.1808 6597TIP3 H176365 7.889 4.999 10.533 -1.9676 -1.4754 -0.6407 6597TIP3 H276366 7.958 4.940 10.411 -0.0471 -0.3756 -0.1346 6598TIP3 OH276367 3.337 9.428 9.510 -0.5413 0.0164 0.1317 6598TIP3 H176368 3.388 9.409 9.431 -1.6705 0.0933 -0.6409 6598TIP3 H276369 3.252 9.458 9.477 -0.7416 0.8859 1.3747 6599TIP3 OH276370 1.305 5.819 10.152 0.0980 0.4400 -0.1994 6599TIP3 H176371 1.327 5.732 10.118 1.9041 0.6658 0.3066 6599TIP3 H276372 1.381 5.873 10.130 0.4930 1.0690 2.4434 6600TIP3 OH276373 2.511 8.679 3.264 0.2099 -0.2657 0.6888 6600TIP3 H176374 2.538 8.666 3.173 0.0942 1.1744 0.4293 6600TIP3 H276375 2.496 8.590 3.297 -1.1785 -0.7930 -1.1394 6601TIP3 OH276376 9.979 7.173 -0.014 0.0697 0.4829 0.0978 6601TIP3 H176377 9.974 7.081 0.012 3.0428 -0.3308 -1.6637 6601TIP3 H276378 10.012 7.218 0.063 -0.2989 -0.1215 0.6219 6602TIP3 OH276379 0.195 8.841 10.159 -0.0323 -0.8747 -0.2882 6602TIP3 H176380 0.168 8.753 10.186 1.5094 -0.8941 1.4209 6602TIP3 H276381 0.253 8.826 10.084 -1.1966 -1.1582 -1.1467 6603TIP3 OH276382 8.888 5.564 4.549 0.8164 0.0497 0.3773 6603TIP3 H176383 8.956 5.617 4.591 2.1720 -1.1232 -0.2469 6603TIP3 H276384 8.901 5.476 4.583 -0.1107 -0.2879 -0.0935 6604TIP3 OH276385 7.416 4.545 1.440 -0.6449 -0.0128 -0.0723 6604TIP3 H176386 7.462 4.462 1.426 -0.2162 -0.0483 1.4108 6604TIP3 H276387 7.323 4.523 1.433 -0.5106 -0.3607 -0.9185 6605TIP3 OH276388 4.152 11.657 1.348 -0.0626 0.0417 -0.4680 6605TIP3 H176389 4.158 11.729 1.285 -0.4793 -0.3974 -1.0274 6605TIP3 H276390 4.084 11.600 1.312 0.7271 -0.9815 -0.3990 6606TIP3 OH276391 7.028 8.065 12.811 -0.0655 -0.4280 0.0151 6606TIP3 H176392 7.051 7.979 12.777 -1.6147 -0.9318 0.1743 6606TIP3 H276393 6.938 8.080 12.782 -0.8546 -0.1290 2.3562 6607TIP3 OH276394 8.670 0.798 4.691 -0.1739 -0.0866 -0.4360 6607TIP3 H176395 8.697 0.724 4.745 0.1292 -0.9549 -1.7339 6607TIP3 H276396 8.589 0.769 4.648 0.2450 0.0883 -1.3870 6608TIP3 OH276397 1.865 3.315 9.835 0.0242 0.5135 -0.5724 6608TIP3 H176398 1.902 3.241 9.786 -0.5615 0.5943 -1.1536 6608TIP3 H276399 1.913 3.391 9.803 -0.9240 0.6816 -1.6656 6609TIP3 OH276400 5.023 6.762 8.848 -0.4290 -0.2942 -0.0341 6609TIP3 H176401 5.010 6.667 8.837 1.8205 -0.6012 -0.5372 6609TIP3 H276402 5.041 6.794 8.760 -1.2899 0.6336 0.1166 6610TIP3 OH276403 7.480 0.110 2.467 -0.1551 -0.0550 0.5598 6610TIP3 H176404 7.465 0.052 2.542 -0.5237 -1.3236 -0.4479 6610TIP3 H276405 7.575 0.106 2.452 -0.0645 0.3087 1.0399 6611TIP3 OH276406 8.697 0.371 2.347 0.1759 -0.1469 0.0569 6611TIP3 H176407 8.633 0.301 2.348 -0.2768 0.2524 1.7502 6611TIP3 H276408 8.719 0.383 2.254 -2.7016 0.1803 -0.6574 6612TIP3 OH276409 4.699 1.907 12.471 0.4376 -0.8164 -0.0020 6612TIP3 H176410 4.703 1.943 12.559 -2.2265 -0.2432 -0.0104 6612TIP3 H276411 4.658 1.821 12.482 -1.9349 0.1242 -0.7671 6613TIP3 OH276412 11.693 6.815 0.382 -0.0274 -0.5045 -0.1003 6613TIP3 H176413 11.622 6.785 0.326 -0.4964 1.5075 -0.6497 6613TIP3 H276414 11.653 6.830 0.467 -0.3014 0.6841 -0.4249 6614TIP3 OH276415 8.669 0.457 11.993 -0.8606 -0.1106 -0.2138 6614TIP3 H176416 8.758 0.490 12.001 -1.0541 0.2264 0.5884 6614TIP3 H276417 8.675 0.365 12.020 -0.7117 -0.1648 -0.4253 6615TIP3 OH276418 11.452 9.845 10.978 -0.3727 -0.5736 -0.5500 6615TIP3 H176419 11.475 9.754 10.997 1.1012 -0.6540 -2.4563 6615TIP3 H276420 11.405 9.874 11.057 1.7660 -2.0553 1.4228 6616TIP3 OH276421 6.012 6.586 10.725 0.2176 -0.8425 0.4743 6616TIP3 H176422 6.034 6.500 10.690 0.4016 -1.0468 1.0691 6616TIP3 H276423 6.087 6.641 10.703 -0.6306 -0.3727 -1.4064 6617TIP3 OH276424 2.351 2.934 2.572 0.2315 0.3699 0.6303 6617TIP3 H176425 2.361 2.876 2.497 -0.7474 0.8179 0.1286 6617TIP3 H276426 2.441 2.955 2.598 0.5900 -0.0560 -0.2111 6618TIP3 OH276427 6.447 10.082 1.255 0.3660 0.4374 -0.1904 6618TIP3 H176428 6.509 10.051 1.321 -0.5924 -0.8553 0.1501 6618TIP3 H276429 6.501 10.117 1.185 1.5049 -1.0618 -0.1097 6619TIP3 OH276430 3.718 6.406 9.377 -0.5517 0.4318 0.6679 6619TIP3 H176431 3.678 6.389 9.292 -1.0750 2.2151 0.5192 6619TIP3 H276432 3.682 6.490 9.405 1.4308 1.0615 1.5552 6620TIP3 OH276433 10.237 9.910 2.537 -0.1297 0.1298 -0.5505 6620TIP3 H176434 10.180 9.894 2.613 1.3943 -1.2740 0.3434 6620TIP3 H276435 10.322 9.930 2.575 0.3160 0.9042 -1.9014 6621TIP3 OH276436 9.991 7.108 2.106 0.3374 -0.2772 0.2768 6621TIP3 H176437 10.059 7.123 2.040 0.4920 -0.4378 0.3954 6621TIP3 H276438 10.018 7.161 2.181 -0.2583 0.5206 -0.0660 6622TIP3 OH276439 5.496 0.152 0.418 -0.0635 0.3410 -0.2649 6622TIP3 H176440 5.580 0.108 0.434 -1.0914 -1.1652 1.3045 6622TIP3 H276441 5.507 0.194 0.332 2.0358 -0.3987 -0.4176 6623TIP3 OH276442 0.613 10.183 9.925 0.0576 -0.3448 0.0699 6623TIP3 H176443 0.639 10.113 9.984 0.1685 -1.3050 -1.0749 6623TIP3 H276444 0.683 10.248 9.932 1.8723 -2.0070 -1.5078 6624TIP3 OH276445 4.036 11.510 3.928 0.5500 -0.1626 0.1924 6624TIP3 H176446 4.096 11.558 3.871 1.1455 -0.0980 0.8474 6624TIP3 H276447 3.978 11.578 3.963 0.1452 -0.2133 -0.3909 6625TIP3 OH276448 3.266 4.018 11.447 0.0171 0.0448 0.0627 6625TIP3 H176449 3.286 4.109 11.469 -0.4514 0.3230 -0.6446 6625TIP3 H276450 3.188 3.997 11.499 -2.0175 1.1838 -2.3443 6626TIP3 OH276451 6.405 4.854 1.179 1.0758 -0.3160 -0.0632 6626TIP3 H176452 6.327 4.814 1.142 0.1436 1.1334 0.2790 6626TIP3 H276453 6.374 4.933 1.224 2.6557 0.0083 0.5545 6627TIP3 OH276454 7.241 5.557 8.547 0.8394 0.0288 -0.0088 6627TIP3 H176455 7.191 5.619 8.495 -0.8388 -0.4912 0.8902 6627TIP3 H276456 7.240 5.593 8.635 -0.2876 -1.2763 0.5588 6628TIP3 OH276457 7.692 7.669 10.772 0.1846 0.4025 -0.1733 6628TIP3 H176458 7.729 7.630 10.851 -0.3124 -1.0722 -0.6314 6628TIP3 H276459 7.622 7.608 10.746 -1.1922 2.0463 -0.4722 6629TIP3 OH276460 9.390 5.475 3.491 0.0242 -0.5120 0.0471 6629TIP3 H176461 9.402 5.483 3.586 1.6393 -1.5180 -0.0291 6629TIP3 H276462 9.477 5.491 3.455 -1.0218 2.4035 -1.5079 6630TIP3 OH276463 10.598 5.310 9.825 0.5464 0.0049 -0.3435 6630TIP3 H176464 10.661 5.239 9.831 2.1978 1.4779 0.9490 6630TIP3 H276465 10.533 5.290 9.892 0.4482 -0.7727 -0.6594 6631TIP3 OH276466 7.907 2.855 0.095 0.0433 -0.0098 0.3426 6631TIP3 H176467 7.906 2.929 0.033 0.6736 0.6548 1.1030 6631TIP3 H276468 7.824 2.862 0.142 0.0783 0.1853 0.3771 6632TIP3 OH276469 0.509 11.557 12.350 0.5094 -0.3576 -0.3973 6632TIP3 H176470 0.527 11.483 12.409 0.3447 0.0670 0.2003 6632TIP3 H276471 0.573 11.548 12.280 -0.0350 -1.5344 -0.7691 6633TIP3 OH276472 11.247 1.721 2.800 -0.6711 -0.0520 -0.1515 6633TIP3 H176473 11.264 1.634 2.762 1.1033 -0.0147 0.4441 6633TIP3 H276474 11.329 1.743 2.845 -1.9092 0.8975 1.7428 6634TIP3 OH276475 10.950 9.428 3.594 0.3386 -0.0893 0.0836 6634TIP3 H176476 11.019 9.367 3.567 -0.2061 -1.1044 0.8876 6634TIP3 H276477 10.911 9.386 3.671 2.2310 2.8962 2.9194 6635TIP3 OH276478 9.573 9.891 11.368 0.4482 -0.2815 0.3901 6635TIP3 H176479 9.579 9.867 11.461 0.2212 0.3909 0.5893 6635TIP3 H276480 9.587 9.809 11.321 1.5568 -0.4707 0.9925 6636TIP3 OH276481 11.235 0.807 4.291 0.1469 0.2881 -0.0187 6636TIP3 H176482 11.211 0.739 4.228 0.4940 -0.2981 0.4747 6636TIP3 H276483 11.204 0.889 4.251 -1.9839 -0.3297 0.2295 6637TIP3 OH276484 9.791 11.294 2.534 0.3392 0.1606 0.3056 6637TIP3 H176485 9.749 11.370 2.492 0.9752 0.5409 0.3575 6637TIP3 H276486 9.723 11.258 2.591 0.6226 1.8809 1.8223 6638TIP3 OH276487 5.395 3.644 12.949 -0.1746 -0.0928 0.0168 6638TIP3 H176488 5.476 3.636 12.898 0.0517 -1.1044 0.5097 6638TIP3 H276489 5.344 3.710 12.903 0.9746 0.6392 -0.2453 6639TIP3 OH276490 9.142 11.189 8.962 -0.0885 -0.1714 0.2406 6639TIP3 H176491 9.067 11.129 8.961 -0.3644 0.1666 0.1406 6639TIP3 H276492 9.215 11.138 8.927 -0.4753 -0.2571 -0.4665 6640TIP3 OH276493 6.494 3.015 9.866 0.1481 -0.7986 0.1460 6640TIP3 H176494 6.540 2.958 9.927 -1.5215 -1.4340 0.8891 6640TIP3 H276495 6.433 2.957 9.820 -0.4638 0.1084 -0.2355 6641TIP3 OH276496 10.984 1.402 9.684 -0.0366 -0.6021 0.3295 6641TIP3 H176497 10.951 1.402 9.773 0.5824 2.5905 0.6823 6641TIP3 H276498 10.912 1.437 9.631 -0.1691 -1.8557 -0.3820 6642TIP3 OH276499 11.425 2.852 3.265 -0.7386 0.1139 -0.4234 6642TIP3 H176500 11.439 2.763 3.297 1.0833 -0.2687 -2.0950 6642TIP3 H276501 11.513 2.889 3.257 -1.3609 1.5008 -1.2659 6643TIP3 OH276502 10.553 2.185 9.769 -0.3819 0.3376 0.1141 6643TIP3 H176503 10.578 2.241 9.695 1.2230 1.1300 1.2097 6643TIP3 H276504 10.524 2.246 9.836 -1.0099 -0.3250 0.4570 6644TIP3 OH276505 5.697 10.491 11.733 0.4514 0.1630 -0.2125 6644TIP3 H176506 5.698 10.458 11.643 -0.1880 -0.8838 0.1465 6644TIP3 H276507 5.731 10.581 11.726 2.3509 -0.5634 -1.2130 6645TIP3 OH276508 9.691 7.712 2.287 1.0094 0.1536 0.1163 6645TIP3 H176509 9.691 7.629 2.335 1.9163 -1.4304 -2.4395 6645TIP3 H276510 9.780 7.746 2.299 1.0873 0.0020 -0.0185 6646TIP3 OH276511 3.668 4.119 3.118 0.2510 -0.5861 -0.3136 6646TIP3 H176512 3.721 4.057 3.068 1.6279 -0.5191 0.9889 6646TIP3 H276513 3.717 4.133 3.199 -1.4326 0.0424 0.6492 6647TIP3 OH276514 1.557 1.793 10.904 0.1136 -0.5393 0.5097 6647TIP3 H176515 1.568 1.729 10.974 0.6455 -0.2548 0.6899 6647TIP3 H276516 1.577 1.877 10.945 0.4963 -0.3779 0.0048 6648TIP3 OH276517 8.779 7.863 2.763 -0.1927 -0.6591 -0.4654 6648TIP3 H176518 8.716 7.803 2.801 -0.3302 0.1346 0.6115 6648TIP3 H276519 8.826 7.811 2.698 -0.1243 -1.9870 0.6073 6649TIP3 OH276520 1.428 3.153 3.219 -0.1567 0.0781 0.2496 6649TIP3 H176521 1.507 3.157 3.273 -0.5796 0.8336 0.8418 6649TIP3 H276522 1.380 3.233 3.242 -1.8494 -1.1034 1.0824 6650TIP3 OH276523 2.932 4.316 12.845 0.5583 0.4089 0.5652 6650TIP3 H176524 2.995 4.384 12.869 0.4339 0.4272 0.8401 6650TIP3 H276525 2.852 4.363 12.822 0.0232 0.3011 2.1130 6651TIP3 OH276526 9.995 4.392 0.011 0.0329 0.2011 -0.1835 6651TIP3 H176527 9.901 4.393 -0.009 0.3348 -2.0861 -2.1350 6651TIP3 H276528 10.003 4.329 0.083 -0.1863 2.8487 2.3480 6652TIP3 OH276529 10.380 1.551 12.365 0.1308 -0.1476 -0.0601 6652TIP3 H176530 10.288 1.528 12.380 -0.1218 1.7253 1.5927 6652TIP3 H276531 10.426 1.515 12.440 0.2336 1.5980 0.7551 6653TIP3 OH276532 2.934 9.585 1.267 0.2281 0.3306 -0.2006 6653TIP3 H176533 3.022 9.577 1.303 1.0849 -1.1686 -2.4122 6653TIP3 H276534 2.938 9.662 1.210 0.6271 -0.5949 -1.4825 6654TIP3 OH276535 6.036 10.775 0.585 -0.5141 -0.1519 -0.2132 6654TIP3 H176536 5.963 10.831 0.558 -1.0370 -1.1569 -0.9686 6654TIP3 H276537 6.011 10.687 0.556 -0.6251 -1.1791 2.6231 6655TIP3 OH276538 7.692 8.905 2.447 0.0807 -0.3757 -0.2163 6655TIP3 H176539 7.662 8.987 2.487 1.9173 0.6193 -0.7713 6655TIP3 H276540 7.777 8.889 2.487 -0.2010 -1.9898 -0.1958 6656TIP3 OH276541 2.197 1.289 3.997 -0.0396 0.3458 -0.2828 6656TIP3 H176542 2.105 1.265 3.985 0.6116 -1.8578 -1.2752 6656TIP3 H276543 2.194 1.368 4.052 -2.5345 0.9348 -1.1442 6657TIP3 OH276544 2.693 0.477 12.722 0.8933 -0.8545 -0.4880 6657TIP3 H176545 2.639 0.507 12.649 0.2778 -2.2903 -0.6417 6657TIP3 H276546 2.745 0.406 12.686 0.5666 -1.5925 0.4615 6658TIP3 OH276547 7.561 7.428 4.073 0.2477 -0.1830 -0.5025 6658TIP3 H176548 7.599 7.506 4.114 -0.5964 0.5656 -1.1099 6658TIP3 H276549 7.546 7.367 4.146 3.2123 -0.8295 -0.2779 6659TIP3 OH276550 7.775 4.174 10.887 -0.4808 -0.5884 0.3168 6659TIP3 H176551 7.867 4.149 10.895 -0.5148 -0.4918 1.1320 6659TIP3 H276552 7.729 4.117 10.949 -1.0679 -1.1199 -0.5906 6660TIP3 OH276553 3.627 0.454 10.354 -0.2443 0.0393 -0.2686 6660TIP3 H176554 3.550 0.477 10.301 -3.3759 -2.1173 2.8643 6660TIP3 H276555 3.630 0.359 10.352 1.4673 0.0377 0.8961 6661TIP3 OH276556 2.225 6.241 9.313 0.2615 -0.1503 0.0195 6661TIP3 H176557 2.214 6.277 9.401 -1.0817 -0.5432 0.0260 6661TIP3 H276558 2.187 6.308 9.255 2.2168 0.6705 -0.3998 6662TIP3 OH276559 6.634 0.933 2.249 0.1528 0.6048 0.9082 6662TIP3 H176560 6.712 0.903 2.201 0.3790 -1.5787 2.5063 6662TIP3 H276561 6.662 0.937 2.340 -0.5569 3.6839 1.1049 6663TIP3 OH276562 1.280 8.845 10.226 0.1870 -0.6160 0.1818 6663TIP3 H176563 1.319 8.829 10.140 -2.3424 -0.8679 -1.0225 6663TIP3 H276564 1.226 8.767 10.242 -0.7906 0.2268 1.1305 6664TIP3 OH276565 6.297 2.194 2.338 -1.2039 0.0410 -0.4714 6664TIP3 H176566 6.250 2.123 2.293 -0.6209 0.8845 -2.5171 6664TIP3 H276567 6.384 2.195 2.298 -0.3674 0.3716 1.2511 6665TIP3 OH276568 7.569 8.446 12.080 0.2353 -0.4153 -0.4159 6665TIP3 H176569 7.562 8.467 11.987 -0.2967 -0.5382 -0.4092 6665TIP3 H276570 7.489 8.483 12.119 -0.0929 -1.3423 -0.1938 6666TIP3 OH276571 0.795 1.644 2.788 -0.2876 -0.2512 -0.7155 6666TIP3 H176572 0.748 1.661 2.870 -1.0930 -0.8078 -1.0548 6666TIP3 H276573 0.859 1.715 2.782 -1.8858 1.2507 -0.8583 6667TIP3 OH276574 1.909 2.948 10.433 0.3159 0.4438 -0.1085 6667TIP3 H176575 1.851 2.969 10.506 0.0201 0.7272 -0.4241 6667TIP3 H276576 1.997 2.970 10.465 0.1339 1.0426 -0.0127 6668TIP3 OH276577 0.122 0.593 10.794 0.2661 0.0210 0.7436 6668TIP3 H176578 0.134 0.687 10.806 1.6576 -0.3316 2.5542 6668TIP3 H276579 0.034 0.576 10.829 0.6013 0.4593 1.8665 6669TIP3 OH276580 2.709 2.420 3.563 0.0019 0.4121 -0.7295 6669TIP3 H176581 2.637 2.423 3.500 -0.5247 -1.1537 -0.2534 6669TIP3 H276582 2.767 2.351 3.530 0.1917 0.2046 0.0115 6670TIP3 OH276583 0.768 4.644 11.881 0.9173 0.1232 0.2180 6670TIP3 H176584 0.849 4.688 11.855 0.1594 0.9111 -0.8895 6670TIP3 H276585 0.724 4.622 11.799 0.0149 -0.3153 0.7965 6671TIP3 OH276586 9.522 3.203 9.081 0.0604 0.5311 -0.0551 6671TIP3 H176587 9.557 3.142 9.016 -1.1888 0.3808 -0.6132 6671TIP3 H276588 9.595 3.262 9.100 1.6592 -1.6575 1.2271 6672TIP3 OH276589 0.516 9.622 3.107 -0.1770 -0.3596 -0.0223 6672TIP3 H176590 0.598 9.578 3.088 -1.1277 -1.8370 -0.9128 6672TIP3 H276591 0.494 9.668 3.026 0.0233 0.4745 0.3871 6673TIP3 OH276592 4.992 8.838 11.019 -0.1501 0.0946 0.3191 6673TIP3 H176593 4.952 8.922 10.997 -0.9580 -0.3518 0.0581 6673TIP3 H276594 4.966 8.823 11.110 0.7319 0.5323 0.6610 6674TIP3 OH276595 4.539 3.795 4.031 0.2283 0.0599 -0.0017 6674TIP3 H176596 4.563 3.724 4.091 -1.3168 -1.1220 -0.7011 6674TIP3 H276597 4.622 3.833 4.004 1.0034 0.6654 2.8703 6675TIP3 OH276598 1.433 1.340 3.896 -0.2727 0.1710 -0.3572 6675TIP3 H176599 1.475 1.405 3.840 -0.7940 0.2010 -0.7167 6675TIP3 H276600 1.481 1.346 3.979 0.1687 0.4826 -0.6293 6676TIP3 OH276601 3.250 11.866 8.523 0.1923 -0.1572 -0.6112 6676TIP3 H176602 3.335 11.858 8.478 0.2452 -1.7470 -0.2913 6676TIP3 H276603 3.265 11.931 8.591 1.5794 -1.3913 0.3166 6677TIP3 OH276604 3.114 11.371 0.515 0.1964 0.0579 0.5843 6677TIP3 H176605 3.169 11.439 0.473 -0.8471 0.1224 -0.7505 6677TIP3 H276606 3.177 11.312 0.557 1.2891 0.3167 -0.6168 6678TIP3 OH276607 6.570 6.715 2.753 0.3099 -0.2826 0.7997 6678TIP3 H176608 6.600 6.802 2.780 -1.6644 0.0278 2.2518 6678TIP3 H276609 6.564 6.665 2.834 -0.0386 -1.2888 0.1763 6679TIP3 OH276610 4.736 11.707 1.893 -0.3671 0.4520 0.3070 6679TIP3 H176611 4.673 11.638 1.910 -0.2902 0.2019 -0.3901 6679TIP3 H276612 4.701 11.783 1.939 0.0672 -0.2942 1.9366 6680TIP3 OH276613 8.214 6.961 10.753 -0.4139 0.1251 0.1448 6680TIP3 H176614 8.283 6.916 10.802 -0.3577 1.5258 1.4466 6680TIP3 H276615 8.250 6.971 10.665 0.7842 0.2597 0.6285 6681TIP3 OH276616 9.324 0.943 1.781 0.2315 -0.6919 0.8850 6681TIP3 H176617 9.259 1.013 1.786 1.3671 0.4360 0.4324 6681TIP3 H276618 9.281 0.874 1.730 -0.2916 0.4184 -0.2477 6682TIP3 OH276619 4.627 9.336 4.958 -0.0215 -0.3914 0.1467 6682TIP3 H176620 4.534 9.327 4.980 -0.3799 -2.3669 -1.8111 6682TIP3 H276621 4.673 9.288 5.027 -0.5532 -0.4728 0.4503 6683TIP3 OH276622 6.801 9.777 2.340 0.1942 -0.4457 0.0121 6683TIP3 H176623 6.774 9.770 2.249 0.4062 -1.6351 0.0233 6683TIP3 H276624 6.785 9.868 2.363 -0.4643 -0.2841 -1.0230 6684TIP3 OH276625 1.733 11.367 1.662 0.2573 0.1350 -0.6027 6684TIP3 H176626 1.792 11.318 1.605 -0.4378 0.6842 -1.8293 6684TIP3 H276627 1.748 11.331 1.749 0.9905 -1.0721 -1.2081 6685TIP3 OH276628 3.842 0.365 12.821 0.6980 -0.1503 -0.2802 6685TIP3 H176629 3.789 0.441 12.797 -0.2419 -1.0822 -1.2479 6685TIP3 H276630 3.923 0.376 12.771 1.3600 1.1323 0.9885 6686TIP3 OH276631 9.637 6.341 1.877 0.1876 0.0811 0.0538 6686TIP3 H176632 9.554 6.385 1.857 -0.1057 -0.0767 0.9109 6686TIP3 H276633 9.627 6.253 1.840 -0.2540 -0.1276 0.6580 6687TIP3 OH276634 5.343 0.546 12.414 0.6113 -0.0695 0.0506 6687TIP3 H176635 5.362 0.640 12.413 0.1432 0.0232 -0.6154 6687TIP3 H276636 5.329 0.525 12.506 1.3344 0.3871 0.2737 6688TIP3 OH276637 10.475 3.463 2.200 0.0411 0.0170 -0.1796 6688TIP3 H176638 10.453 3.556 2.194 1.5632 0.3567 -0.9714 6688TIP3 H276639 10.434 3.424 2.123 0.0337 0.1797 -0.2598 6689TIP3 OH276640 9.056 1.964 1.462 -0.2588 0.2029 0.0679 6689TIP3 H176641 9.072 1.962 1.557 1.1182 -0.6541 -0.1457 6689TIP3 H276642 9.069 2.056 1.438 1.8106 0.0406 0.3758 6690TIP3 OH276643 9.714 2.631 10.540 0.0008 -0.3640 -0.0906 6690TIP3 H176644 9.744 2.700 10.600 -1.7598 0.0782 0.3379 6690TIP3 H276645 9.772 2.638 10.464 -0.8430 2.4039 -0.5998 6691TIP3 OH276646 0.742 0.179 2.002 0.4463 0.6550 -0.3326 6691TIP3 H176647 0.787 0.191 1.919 0.8067 0.8590 -0.1121 6691TIP3 H276648 0.685 0.255 2.011 -0.6530 -0.0627 -1.0491 6692TIP3 OH276649 1.715 2.553 2.794 0.0840 -0.0862 -0.3621 6692TIP3 H176650 1.669 2.565 2.878 0.6154 1.0142 -0.2034 6692TIP3 H276651 1.724 2.642 2.759 0.8027 -0.4291 -1.0839 6693TIP3 OH276652 1.170 6.957 11.041 0.7289 0.0495 0.5996 6693TIP3 H176653 1.100 6.904 11.079 0.7929 -2.1023 -2.0406 6693TIP3 H276654 1.145 6.967 10.949 2.3503 1.9796 0.3096 6694TIP3 OH276655 2.320 11.742 10.037 0.8463 -0.0523 0.5308 6694TIP3 H176656 2.242 11.787 10.003 1.9950 2.2259 0.7460 6694TIP3 H276657 2.311 11.652 10.005 -2.4849 -0.2403 1.6181 6695TIP3 OH276658 3.416 8.146 3.719 -0.5875 -0.1826 0.1342 6695TIP3 H176659 3.402 8.239 3.736 -0.7487 -0.0661 -0.6231 6695TIP3 H276660 3.405 8.104 3.805 1.7488 0.7438 0.9557 6696TIP3 OH276661 9.934 3.526 2.341 -0.4487 0.1281 -0.1417 6696TIP3 H176662 9.919 3.437 2.308 -0.8815 -0.2839 1.1356 6696TIP3 H276663 10.023 3.547 2.313 -0.7888 -0.2033 -1.5531 6697TIP3 OH276664 3.796 8.854 10.278 0.3425 -0.1431 0.2382 6697TIP3 H176665 3.703 8.832 10.272 0.6839 -2.1440 1.4140 6697TIP3 H276666 3.798 8.950 10.276 -1.7792 -0.0385 0.5897 6698TIP3 OH276667 9.628 1.911 8.931 -0.1635 0.2897 -0.0769 6698TIP3 H176668 9.571 1.924 9.008 2.0014 -0.0882 1.6884 6698TIP3 H276669 9.688 1.985 8.933 -0.0916 0.2810 -1.4603 6699TIP3 OH276670 10.746 2.155 11.588 -0.3689 0.2165 0.8616 6699TIP3 H176671 10.689 2.078 11.581 -1.6891 1.2945 -0.7108 6699TIP3 H276672 10.690 2.223 11.625 0.0838 1.0872 -0.0221 6700TIP3 OH276673 3.950 6.075 1.852 -0.0245 0.1019 0.3650 6700TIP3 H176674 3.950 5.985 1.822 0.5740 -0.1156 0.9967 6700TIP3 H276675 3.945 6.068 1.947 3.3669 0.6223 0.6822 6701TIP3 OH276676 4.429 8.136 12.058 0.6175 0.2030 -0.1200 6701TIP3 H176677 4.409 8.071 11.990 2.7562 -3.2276 2.2258 6701TIP3 H276678 4.349 8.141 12.110 0.4551 -0.6710 -0.2622 6702TIP3 OH276679 5.205 3.806 2.884 0.6883 -0.2086 0.0846 6702TIP3 H176680 5.245 3.892 2.898 0.8662 -0.4223 0.9019 6702TIP3 H276681 5.186 3.804 2.790 -1.5063 1.7116 0.3674 6703TIP3 OH276682 1.588 7.327 10.050 -0.7886 0.0338 -0.7661 6703TIP3 H176683 1.530 7.317 9.975 0.2915 -3.0036 -1.3034 6703TIP3 H276684 1.669 7.363 10.014 -1.4246 1.9861 -0.3911 6704TIP3 OH276685 10.474 3.726 12.663 0.0393 0.4712 0.1413 6704TIP3 H176686 10.538 3.705 12.731 1.1098 -1.8389 -1.4377 6704TIP3 H276687 10.410 3.655 12.668 0.2442 0.1403 -1.3122 6705TIP3 OH276688 3.531 5.004 3.900 -0.7955 -0.2717 -0.1905 6705TIP3 H176689 3.557 5.074 3.959 -0.5937 1.4508 -2.2049 6705TIP3 H276690 3.444 4.979 3.929 -0.7402 0.6042 0.7677 6706TIP3 OH276691 7.037 6.108 0.677 0.1043 -0.2601 -0.1262 6706TIP3 H176692 6.990 6.068 0.604 0.1088 1.3808 -1.0960 6706TIP3 H276693 7.006 6.199 0.678 1.6343 0.2875 0.6152 6707TIP3 OH276694 9.393 0.218 11.495 0.2264 -0.0151 0.0002 6707TIP3 H176695 9.430 0.294 11.540 0.1779 0.4063 -0.6520 6707TIP3 H276696 9.301 0.241 11.480 0.8976 1.2438 -3.0508 6708TIP3 OH276697 1.208 11.155 3.496 0.8675 0.2444 -0.6553 6708TIP3 H176698 1.210 11.105 3.578 -0.5204 0.5866 -0.3821 6708TIP3 H276699 1.191 11.090 3.428 0.1054 0.2013 -0.4278 6709TIP3 OH276700 11.553 1.612 3.404 0.1575 -0.4512 0.5302 6709TIP3 H176701 11.610 1.618 3.328 2.6351 -1.3115 2.1908 6709TIP3 H276702 11.562 1.696 3.449 -1.5193 0.1653 -0.1951 6710TIP3 OH276703 0.147 7.043 4.831 -0.4863 0.1699 -0.1652 6710TIP3 H176704 0.090 6.988 4.777 -1.2737 0.8814 -0.0770 6710TIP3 H276705 0.110 7.131 4.823 -0.8246 0.2545 1.7575 6711TIP3 OH276706 0.572 1.506 9.134 0.2356 0.0375 0.0558 6711TIP3 H176707 0.534 1.420 9.154 -0.8586 0.7404 1.1720 6711TIP3 H276708 0.603 1.539 9.219 1.0121 0.5725 -0.4252 6712TIP3 OH276709 6.004 3.614 2.243 -0.5961 0.5535 -0.1054 6712TIP3 H176710 6.051 3.618 2.326 -0.7153 0.5057 -0.0348 6712TIP3 H276711 5.932 3.677 2.254 -0.0467 1.2747 -0.5302 6713TIP3 OH276712 4.014 11.370 0.950 0.1315 0.0268 0.0528 6713TIP3 H176713 4.086 11.310 0.932 -0.8971 -0.6715 -1.9720 6713TIP3 H276714 3.997 11.413 0.867 -1.3405 0.6951 0.6651 6714TIP3 OH276715 1.112 10.642 1.622 0.2509 -0.4141 0.9941 6714TIP3 H176716 1.083 10.652 1.531 -0.6945 0.2517 1.3464 6714TIP3 H276717 1.064 10.566 1.654 0.1786 -0.3321 1.0831 6715TIP3 OH276718 8.700 4.870 11.722 -0.4793 -0.9576 0.0317 6715TIP3 H176719 8.687 4.810 11.648 2.5752 -1.3104 -0.3628 6715TIP3 H276720 8.731 4.951 11.681 -0.5466 -0.5251 0.8275 6716TIP3 OH276721 6.252 0.467 11.365 0.0170 0.8201 0.9709 6716TIP3 H176722 6.316 0.398 11.382 -0.2416 0.7097 1.4959 6716TIP3 H276723 6.303 0.537 11.324 0.5141 0.8220 1.5826 6717TIP3 OH276724 8.862 2.888 9.092 0.6795 -0.1614 -0.3462 6717TIP3 H176725 8.796 2.949 9.126 0.3813 -1.5817 1.8184 6717TIP3 H276726 8.938 2.943 9.076 -0.3073 1.1491 -0.7228 6718TIP3 OH276727 9.037 4.194 1.010 0.2039 -0.1256 0.1549 6718TIP3 H176728 9.037 4.290 1.003 -0.1269 -0.2367 -2.4443 6718TIP3 H276729 9.130 4.170 1.012 0.2870 0.2359 0.8492 6719TIP3 OH276730 4.383 6.236 1.056 0.7089 0.4445 -0.2953 6719TIP3 H176731 4.332 6.261 0.979 -0.2358 -0.6689 -0.0562 6719TIP3 H276732 4.474 6.257 1.033 0.4666 -0.0683 -1.7980 6720TIP3 OH276733 9.841 8.216 2.381 -0.0103 -0.0578 0.5614 6720TIP3 H176734 9.878 8.207 2.469 -1.1188 0.3075 1.0922 6720TIP3 H276735 9.909 8.184 2.322 1.4716 1.4026 1.4126 6721TIP3 OH276736 5.589 0.226 12.671 0.2661 -0.3242 -0.0021 6721TIP3 H176737 5.538 0.214 12.751 1.2392 -1.5449 0.4601 6721TIP3 H276738 5.606 0.320 12.668 -0.2613 -0.1837 0.9228 6722TIP3 OH276739 5.508 1.636 2.660 -0.5425 -0.4392 -0.6111 6722TIP3 H176740 5.555 1.560 2.626 -0.8124 -0.8322 -0.1061 6722TIP3 H276741 5.431 1.643 2.604 0.1877 0.3225 -1.5669 6723TIP3 OH276742 0.441 9.209 2.356 -0.5003 0.9043 -0.2413 6723TIP3 H176743 0.356 9.216 2.312 -0.9148 -1.4184 0.0849 6723TIP3 H276744 0.502 9.254 2.298 -1.3785 -0.3599 -2.2189 6724TIP3 OH276745 3.914 9.539 11.033 -0.5045 0.4111 0.2638 6724TIP3 H176746 3.956 9.588 11.104 -0.7626 1.4021 -0.2544 6724TIP3 H276747 3.959 9.455 11.033 -0.2360 0.5368 1.3514 6725TIP3 OH276748 9.545 9.172 11.347 -0.0119 -0.2367 -0.0104 6725TIP3 H176749 9.508 9.086 11.329 -1.9623 0.6327 -0.4539 6725TIP3 H276750 9.473 9.233 11.329 0.7586 1.3706 1.9577 6726TIP3 OH276751 2.553 10.548 2.789 -0.3162 0.4591 0.3518 6726TIP3 H176752 2.477 10.490 2.796 -1.1151 1.4402 0.1330 6726TIP3 H276753 2.527 10.613 2.723 0.9716 0.4375 -0.2155 6727TIP3 OH276754 8.241 0.628 2.851 -0.2975 -0.1264 0.2672 6727TIP3 H176755 8.289 0.545 2.852 -0.8877 -0.4865 -0.2873 6727TIP3 H276756 8.284 0.682 2.917 0.6107 -0.5831 0.0621 6728TIP3 OH276757 5.793 7.942 2.287 0.2799 -0.5741 -0.1752 6728TIP3 H176758 5.814 7.920 2.196 -0.7911 -0.3069 -0.5079 6728TIP3 H276759 5.705 7.906 2.300 -0.7690 1.8028 -0.1623 6729TIP3 OH276760 2.255 10.835 2.820 0.2482 0.0320 -0.2065 6729TIP3 H176761 2.329 10.885 2.854 -0.5865 -0.2094 2.2026 6729TIP3 H276762 2.287 10.794 2.740 2.7312 -0.0879 0.7832 6730TIP3 OH276763 0.182 6.929 12.782 -0.6060 -0.0754 0.4682 6730TIP3 H176764 0.212 6.873 12.711 0.6236 1.6111 -0.4150 6730TIP3 H276765 0.244 6.912 12.853 1.0363 1.5231 -0.4807 6731TIP3 OH276766 0.040 9.447 10.254 -0.2770 -0.0043 0.2122 6731TIP3 H176767 0.046 9.528 10.306 -1.0095 0.2334 -0.0538 6731TIP3 H276768 0.051 9.377 10.318 2.0595 0.2819 0.2116 6732TIP3 OH276769 2.279 9.412 8.921 0.0472 -0.1840 0.0287 6732TIP3 H176770 2.215 9.362 8.870 -1.1914 0.0389 1.3089 6732TIP3 H276771 2.350 9.349 8.936 0.1251 -0.4619 -1.3434 6733TIP3 OH276772 4.590 11.806 4.146 -0.1992 -0.0332 -0.1917 6733TIP3 H176773 4.682 11.829 4.154 -0.2778 -0.0406 0.9256 6733TIP3 H276774 4.545 11.870 4.201 -0.6103 -1.6063 1.3884 6734TIP3 OH276775 8.822 7.610 9.968 -0.1513 0.8401 0.0019 6734TIP3 H176776 8.843 7.642 10.055 0.9824 0.7279 -0.2070 6734TIP3 H276777 8.870 7.527 9.960 -0.8098 0.4925 -0.4678 6735TIP3 OH276778 2.422 9.340 1.292 0.4244 0.0396 0.2819 6735TIP3 H176779 2.423 9.344 1.196 -2.4204 -2.4506 -0.0219 6735TIP3 H276780 2.507 9.374 1.318 1.9469 -0.5704 -3.2109 6736TIP3 OH276781 2.236 4.151 3.605 0.4380 -0.1746 -0.0488 6736TIP3 H176782 2.261 4.080 3.545 1.5060 -0.2665 0.4783 6736TIP3 H276783 2.182 4.108 3.671 0.9333 -0.4792 0.1671 6737TIP3 OH276784 6.214 3.633 0.645 0.2844 -0.1918 -0.3027 6737TIP3 H176785 6.156 3.655 0.573 0.8901 -0.0950 -0.7682 6737TIP3 H276786 6.267 3.711 0.659 0.0681 -0.1522 0.3577 6738TIP3 OH276787 4.762 10.209 0.886 -0.2370 0.1909 -0.4603 6738TIP3 H176788 4.827 10.182 0.821 0.0101 0.5979 -0.3880 6738TIP3 H276789 4.742 10.300 0.863 0.3179 0.5409 0.4018 6739TIP3 OH276790 6.595 0.719 0.658 0.0193 -0.1671 -0.4320 6739TIP3 H176791 6.501 0.731 0.645 -0.0580 -0.1437 0.1074 6739TIP3 H276792 6.607 0.624 0.660 -0.0572 -0.1725 -0.1004 6740TIP3 OH276793 3.199 10.141 3.069 0.4271 0.3565 -0.4007 6740TIP3 H176794 3.176 10.050 3.087 1.3145 -0.1394 -1.6311 6740TIP3 H276795 3.116 10.188 3.075 0.2411 -0.1787 2.1320 6741TIP3 OH276796 11.688 2.057 11.393 0.7073 0.9421 -0.2992 6741TIP3 H176797 11.743 1.979 11.399 0.0420 0.4481 -0.4199 6741TIP3 H276798 11.749 2.130 11.392 1.3308 0.4487 0.3414 6742TIP3 OH276799 6.270 0.914 1.529 0.6490 0.0895 -0.0022 6742TIP3 H176800 6.247 0.859 1.605 2.0961 -3.0750 -1.6502 6742TIP3 H276801 6.353 0.954 1.552 0.7981 -0.3991 0.3240 6743TIP3 OH276802 6.504 1.969 8.305 0.0603 -0.6085 -0.6226 6743TIP3 H176803 6.533 2.053 8.342 -0.9273 -1.3294 1.9744 6743TIP3 H276804 6.457 1.926 8.376 -0.7368 -2.7680 -2.3396 6744TIP3 OH276805 0.196 3.970 4.722 0.0594 -0.3499 -0.0629 6744TIP3 H176806 0.151 3.895 4.763 1.1387 -0.5710 0.7627 6744TIP3 H276807 0.177 3.961 4.629 -2.2713 0.0306 0.3104 6745TIP3 OH276808 9.886 10.465 3.662 0.1570 0.4899 0.1487 6745TIP3 H176809 9.952 10.520 3.705 -0.7067 0.9375 0.9446 6745TIP3 H276810 9.894 10.486 3.569 -0.7099 2.6199 0.5020 6746TIP3 OH276811 1.873 10.849 12.615 -0.1300 -0.1522 -0.3389 6746TIP3 H176812 1.935 10.778 12.629 -1.4548 -1.1302 0.8829 6746TIP3 H276813 1.891 10.911 12.685 -0.7378 -0.5979 0.2169 6747TIP3 OH276814 3.870 3.459 0.405 -0.6616 0.0115 0.0957 6747TIP3 H176815 3.934 3.400 0.365 0.3153 0.1048 1.4334 6747TIP3 H276816 3.789 3.444 0.356 -0.0640 -1.3827 -0.5203 6748TIP3 OH276817 5.569 2.800 9.622 0.2600 0.0438 -0.1551 6748TIP3 H176818 5.619 2.881 9.634 -0.9719 0.8281 -0.1709 6748TIP3 H276819 5.492 2.827 9.573 -0.6910 -0.9478 0.7525 6749TIP3 OH276820 5.662 7.765 0.752 -0.1953 0.2476 -0.2364 6749TIP3 H176821 5.731 7.816 0.709 -0.3797 0.5474 -0.1788 6749TIP3 H276822 5.582 7.815 0.737 -0.8029 -1.2191 -2.2315 6750TIP3 OH276823 5.718 4.559 3.891 -0.0572 -0.2676 0.0315 6750TIP3 H176824 5.765 4.497 3.947 0.5423 -0.0503 -0.2231 6750TIP3 H276825 5.626 4.542 3.909 0.1238 -0.0168 1.2919 6751TIP3 OH276826 9.192 2.569 12.272 0.0255 -0.2478 0.2568 6751TIP3 H176827 9.140 2.537 12.346 -1.5758 -0.8589 -1.0672 6751TIP3 H276828 9.225 2.489 12.230 0.4060 0.0628 -0.0441 6752TIP3 OH276829 11.265 1.549 8.262 -0.4791 0.0636 0.2884 6752TIP3 H176830 11.205 1.485 8.225 -1.5372 -0.1232 2.1717 6752TIP3 H276831 11.352 1.518 8.238 -1.0654 0.1216 -2.1691 6753TIP3 OH276832 10.371 11.161 8.837 -0.1882 0.0904 -0.5322 6753TIP3 H176833 10.451 11.165 8.890 -0.2853 -0.5538 -0.3385 6753TIP3 H276834 10.379 11.237 8.778 1.0150 -0.4797 -1.1509 6754TIP3 OH276835 9.992 3.457 10.728 0.1199 -0.0616 0.1198 6754TIP3 H176836 10.074 3.488 10.768 1.5043 -2.8895 -0.3064 6754TIP3 H276837 9.968 3.381 10.780 -0.1940 -1.4693 -1.9965 6755TIP3 OH276838 7.989 5.299 12.848 0.9289 -0.3591 0.4661 6755TIP3 H176839 7.951 5.310 12.934 1.7648 0.3101 0.7702 6755TIP3 H276840 8.082 5.321 12.860 0.8769 0.6329 -0.7763 6756TIP3 OH276841 0.894 4.552 9.690 0.1863 0.2942 -0.4121 6756TIP3 H176842 0.964 4.501 9.647 0.5621 -0.1097 0.6300 6756TIP3 H276843 0.836 4.485 9.727 -0.5197 0.6344 -0.8982 6757TIP3 OH276844 4.034 9.626 1.250 0.4669 -0.2372 -0.2041 6757TIP3 H176845 4.057 9.574 1.327 0.5853 -2.0408 -1.3954 6757TIP3 H276846 3.993 9.563 1.191 2.2825 0.5917 -2.4870 6758TIP3 OH276847 1.324 7.722 8.374 0.2392 -0.2694 -0.3355 6758TIP3 H176848 1.310 7.793 8.311 -2.4338 0.6513 1.1462 6758TIP3 H276849 1.377 7.658 8.326 1.1845 1.8502 -2.3555 6759TIP3 OH276850 9.531 2.949 10.370 0.3428 -0.3821 0.0362 6759TIP3 H176851 9.602 3.000 10.410 -0.1564 -0.5897 1.2165 6759TIP3 H276852 9.576 2.881 10.319 0.9906 0.2060 -0.1949 6760TIP3 OH276853 8.413 3.975 2.091 -0.3828 0.0270 0.3018 6760TIP3 H176854 8.476 3.909 2.122 1.1372 1.1875 -0.1877 6760TIP3 H276855 8.386 3.943 2.005 -0.5342 -0.5277 0.5521 6761TIP3 OH276856 9.708 1.424 11.505 -0.2228 0.1010 -0.1023 6761TIP3 H176857 9.724 1.402 11.413 -0.1521 0.9196 -0.2915 6761TIP3 H276858 9.794 1.426 11.545 -0.2733 -0.5029 0.0428 6762TIP3 OH276859 11.583 6.290 1.350 -0.1506 0.3026 0.7081 6762TIP3 H176860 11.630 6.296 1.434 -0.2010 -2.0308 0.9757 6762TIP3 H276861 11.651 6.265 1.287 -0.3334 0.8277 0.3064 6763TIP3 OH276862 7.933 2.155 9.006 0.1042 -0.7310 0.5751 6763TIP3 H176863 7.995 2.175 9.076 -0.0257 0.9985 0.2436 6763TIP3 H276864 7.967 2.075 8.966 1.6596 -0.2928 0.9415 6764TIP3 OH276865 7.326 0.295 10.303 -0.4238 -0.4253 0.3185 6764TIP3 H176866 7.286 0.210 10.290 -1.8020 0.1583 0.5883 6764TIP3 H276867 7.420 0.278 10.298 -0.5590 -2.3618 2.6334 6765TIP3 OH276868 10.392 6.339 12.795 -0.1653 0.0181 -0.0934 6765TIP3 H176869 10.399 6.422 12.843 -1.7830 0.8481 -1.2292 6765TIP3 H276870 10.447 6.351 12.718 -0.5628 0.1136 -0.3627 6766TIP3 OH276871 0.777 10.479 11.610 -0.0402 -0.2033 0.0217 6766TIP3 H176872 0.813 10.392 11.628 -1.0188 -0.5450 0.4207 6766TIP3 H276873 0.799 10.496 11.518 0.6880 -0.5989 0.1121 6767TIP3 OH276874 5.093 10.853 11.063 -0.4495 -0.2582 -0.2313 6767TIP3 H176875 5.061 10.795 10.994 -0.8716 1.1060 -1.2221 6767TIP3 H276876 5.177 10.884 11.032 -0.6113 0.3158 -0.1023 6768TIP3 OH276877 4.929 10.297 4.298 0.1318 0.6712 0.2157 6768TIP3 H176878 4.957 10.207 4.279 -0.3861 0.5666 -0.0672 6768TIP3 H276879 4.997 10.331 4.356 0.5466 0.2333 -0.0051 6769TIP3 OH276880 11.632 4.268 9.124 -0.6473 0.1139 0.0665 6769TIP3 H176881 11.626 4.363 9.132 -0.7029 0.2815 -1.5955 6769TIP3 H276882 11.707 4.254 9.066 -0.1230 -0.9057 0.9508 6770TIP3 OH276883 4.487 10.102 1.077 0.1594 -0.7014 0.2625 6770TIP3 H176884 4.573 10.121 1.116 -0.5747 2.6939 0.5324 6770TIP3 H276885 4.433 10.076 1.151 0.3457 -0.4735 0.4821 6771TIP3 OH276886 7.756 5.702 12.718 -0.0789 1.2298 -0.1844 6771TIP3 H176887 7.736 5.636 12.784 0.4656 0.4540 -0.7833 6771TIP3 H276888 7.740 5.658 12.635 3.0126 0.8734 -0.7065 6772TIP3 OH276889 3.714 4.110 9.832 0.2087 0.0204 0.7173 6772TIP3 H176890 3.779 4.138 9.896 -1.2372 2.3427 1.2916 6772TIP3 H276891 3.723 4.172 9.760 0.6942 -1.5573 -0.6361 6773TIP3 OH276892 6.727 5.237 11.532 -0.3160 0.3750 0.0098 6773TIP3 H176893 6.670 5.300 11.488 1.8303 2.6062 0.1892 6773TIP3 H276894 6.768 5.188 11.461 -0.7028 0.3963 -0.2275 6774TIP3 OH276895 4.963 9.296 2.388 0.0887 -0.5229 -0.4142 6774TIP3 H176896 4.877 9.331 2.364 -0.2516 -0.4665 0.8001 6774TIP3 H276897 5.025 9.344 2.334 -0.2095 3.0453 2.0541 6775TIP3 OH276898 4.298 8.617 4.534 0.1692 -0.2257 -0.2236 6775TIP3 H176899 4.298 8.522 4.536 0.3856 -0.2148 1.1585 6775TIP3 H276900 4.390 8.641 4.522 0.1228 -0.1888 -0.5105 6776TIP3 OH276901 0.759 4.088 0.238 0.5616 -0.4708 0.3910 6776TIP3 H176902 0.778 4.163 0.293 3.8466 -1.2349 0.4972 6776TIP3 H276903 0.665 4.093 0.221 0.2203 2.1311 2.5403 6777TIP3 OH276904 4.306 4.325 9.173 0.1452 0.3264 -0.2047 6777TIP3 H176905 4.319 4.235 9.142 -1.9397 -0.5711 1.3027 6777TIP3 H276906 4.341 4.325 9.262 1.4107 1.4366 -0.6798 6778TIP3 OH276907 6.805 1.484 2.838 0.3179 -1.3684 -0.0117 6778TIP3 H176908 6.887 1.436 2.825 0.9025 -1.4430 3.1298 6778TIP3 H276909 6.833 1.574 2.853 -0.1597 -1.3921 1.0623 6779TIP3 OH276910 5.024 10.183 11.621 -1.0601 -0.0257 -0.4780 6779TIP3 H176911 5.075 10.109 11.653 0.2150 1.1046 0.2298 6779TIP3 H276912 4.988 10.223 11.700 -1.1654 0.5043 -0.7929 6780TIP3 OH276913 1.927 5.179 3.943 0.2259 0.6490 0.0042 6780TIP3 H176914 1.891 5.172 3.855 1.3536 0.9629 -0.5066 6780TIP3 H276915 1.995 5.111 3.946 0.1691 0.6117 0.6523 6781TIP3 OH276916 10.533 11.494 3.940 -0.9786 -0.4870 0.5497 6781TIP3 H176917 10.484 11.446 3.872 0.4013 0.9982 -1.5979 6781TIP3 H276918 10.616 11.516 3.899 1.0024 -1.6142 3.5866 6782TIP3 OH276919 2.097 0.626 1.968 0.2358 -0.1732 0.2843 6782TIP3 H176920 2.133 0.714 1.958 0.7632 -0.4182 0.0336 6782TIP3 H276921 2.124 0.598 2.056 -0.1059 -0.0089 0.4447 6783TIP3 OH276922 1.079 8.727 9.549 0.0873 -0.4302 -0.0960 6783TIP3 H176923 1.106 8.669 9.477 0.0759 -1.4535 0.7112 6783TIP3 H276924 1.029 8.796 9.506 0.5183 -0.7422 -1.1340 6784TIP3 OH276925 8.320 4.274 11.457 0.3959 0.1557 0.3123 6784TIP3 H176926 8.333 4.183 11.484 -0.0151 -0.1065 -0.3387 6784TIP3 H276927 8.369 4.281 11.375 -0.5620 0.1691 -0.2768 6785TIP3 OH276928 3.274 10.758 0.056 -0.0872 -0.6446 -0.1875 6785TIP3 H176929 3.267 10.686 0.118 -1.5856 -0.3512 0.0173 6785TIP3 H276930 3.339 10.728 -0.009 -0.7016 -2.1806 -0.1158 6786TIP3 OH276931 7.561 10.000 10.636 0.4429 0.6041 0.1676 6786TIP3 H176932 7.628 10.068 10.641 -0.3309 1.6901 -2.6173 6786TIP3 H276933 7.490 10.040 10.586 -0.9161 -1.6002 0.2205 6787TIP3 OH276934 11.080 9.822 4.408 -0.4294 0.1719 -0.1048 6787TIP3 H176935 10.989 9.807 4.434 -0.6610 -0.4052 -1.1991 6787TIP3 H276936 11.131 9.775 4.473 -0.8831 0.8621 0.7804 6788TIP3 OH276937 8.206 0.822 8.181 -0.7444 -0.4650 -0.5127 6788TIP3 H176938 8.114 0.819 8.156 -1.0064 -1.6639 0.4700 6788TIP3 H276939 8.220 0.912 8.212 -1.8355 -0.5064 0.1632 6789TIP3 OH276940 9.743 7.972 10.458 -0.0392 0.1135 -0.0651 6789TIP3 H176941 9.786 8.043 10.505 1.3950 0.1212 -1.3158 6789TIP3 H276942 9.760 7.894 10.511 1.2428 0.1744 -0.3704 6790TIP3 OH276943 4.163 10.218 1.888 0.0665 -0.1873 -0.3160 6790TIP3 H176944 4.196 10.220 1.798 -1.1269 -1.8505 -0.8481 6790TIP3 H276945 4.087 10.275 1.887 1.3758 1.6757 0.2903 6791TIP3 OH276946 2.254 10.956 12.406 -0.3238 -0.5888 0.2745 6791TIP3 H176947 2.313 10.978 12.334 2.2961 -0.0957 2.4072 6791TIP3 H276948 2.192 11.029 12.411 0.7785 0.4051 -0.1931 6792TIP3 OH276949 1.244 4.374 9.985 0.0898 -0.0240 -0.0160 6792TIP3 H176950 1.271 4.313 10.053 0.1132 -0.1064 -0.0994 6792TIP3 H276951 1.275 4.335 9.903 -0.4140 -0.2051 -0.1296 6793TIP3 OH276952 4.200 0.325 9.009 -0.2019 -0.6882 0.1465 6793TIP3 H176953 4.125 0.308 8.951 -2.2628 1.3207 2.0238 6793TIP3 H276954 4.179 0.277 9.089 1.0271 -0.8491 0.3829 6794TIP3 OH276955 0.241 4.443 8.671 -0.1559 -0.4665 -0.3210 6794TIP3 H176956 0.248 4.384 8.746 0.0731 2.2119 1.9484 6794TIP3 H276957 0.332 4.459 8.644 -0.0646 0.4536 0.4799 6795TIP3 OH276958 9.080 9.757 3.579 -0.0834 0.6269 -0.1355 6795TIP3 H176959 8.987 9.773 3.561 0.2808 1.6546 -1.2999 6795TIP3 H276960 9.124 9.835 3.544 1.3168 -0.3650 -0.6421 6796TIP3 OH276961 2.742 4.958 3.096 -0.1021 -0.1285 -0.1714 6796TIP3 H176962 2.803 5.014 3.142 0.0897 0.9215 -1.6216 6796TIP3 H276963 2.797 4.893 3.053 -0.3314 -1.5655 1.5958 6797TIP3 OH276964 4.185 1.485 1.863 -0.5425 -0.0017 -0.0285 6797TIP3 H176965 4.264 1.526 1.826 -1.6226 3.0366 0.6995 6797TIP3 H276966 4.169 1.410 1.806 2.3227 -0.1748 -0.7692 6798TIP3 OH276967 10.518 1.429 10.114 -0.5402 -0.5883 0.3347 6798TIP3 H176968 10.547 1.351 10.065 -1.5250 -0.7840 0.0490 6798TIP3 H276969 10.434 1.452 10.075 -0.9027 -0.1853 1.3228 6799TIP3 OH276970 10.236 2.791 9.968 -0.3782 -0.3739 -0.3914 6799TIP3 H176971 10.305 2.820 10.028 -1.0806 0.3587 0.0769 6799TIP3 H276972 10.262 2.826 9.883 -0.2141 -0.0273 -0.1992 6800TIP3 OH276973 8.122 11.176 0.580 -0.3559 0.5676 0.2499 6800TIP3 H176974 8.136 11.270 0.583 1.8299 0.3310 -0.3298 6800TIP3 H276975 8.200 11.139 0.622 -0.1422 -0.9859 -1.3646 6801TIP3 OH276976 2.580 10.222 0.873 0.1009 -0.3283 0.1173 6801TIP3 H176977 2.652 10.283 0.856 -0.4319 0.1816 -0.3443 6801TIP3 H276978 2.529 10.221 0.792 -0.9079 -0.0102 0.7331 6802TIP3 OH276979 6.983 4.824 8.439 -0.5501 -0.4355 0.0954 6802TIP3 H176980 6.915 4.758 8.427 -0.1970 -0.4738 -2.3736 6802TIP3 H276981 6.977 4.878 8.360 2.6060 -0.7789 -0.4922 6803TIP3 OH276982 10.054 2.729 12.572 -0.0569 0.2360 0.6831 6803TIP3 H176983 10.047 2.645 12.618 -1.1566 0.5412 1.1176 6803TIP3 H276984 10.133 2.770 12.606 2.2631 -1.8797 -1.7053 6804TIP3 OH276985 5.071 9.495 12.093 0.3356 0.1214 -0.1218 6804TIP3 H176986 5.078 9.431 12.023 1.8930 1.3744 -1.1555 6804TIP3 H276987 5.148 9.550 12.084 -1.6732 3.1395 -0.2663 6805TIP3 OH276988 2.624 2.408 2.113 0.2551 0.3714 -0.0965 6805TIP3 H176989 2.674 2.483 2.144 1.9434 -0.9603 0.5515 6805TIP3 H276990 2.627 2.414 2.017 1.4352 0.4715 -0.0630 6806TIP3 OH276991 4.201 1.515 0.834 -0.3068 0.4240 -0.3168 6806TIP3 H176992 4.246 1.568 0.899 2.0065 1.2477 -2.4171 6806TIP3 H276993 4.220 1.425 0.858 2.5143 0.7454 -1.0405 6807TIP3 OH276994 0.776 3.912 9.376 0.0749 -0.3039 0.4890 6807TIP3 H176995 0.824 3.955 9.305 1.1646 0.9004 1.8993 6807TIP3 H276996 0.832 3.839 9.402 0.7839 0.6097 1.5877 6808TIP3 OH276997 1.126 3.631 2.459 0.0083 -0.7652 0.0837 6808TIP3 H176998 1.085 3.715 2.439 0.8158 -0.1513 0.9119 6808TIP3 H276999 1.190 3.652 2.527 1.0280 -1.8538 -0.5147 6809TIP3 OH277000 2.531 3.957 9.453 -0.3595 -0.0284 -0.1298 6809TIP3 H177001 2.511 4.051 9.457 -0.0984 0.0969 -1.3961 6809TIP3 H277002 2.591 3.948 9.379 0.3639 -1.0784 0.5648 6810TIP3 OH277003 1.368 3.787 10.212 0.1358 0.4054 0.4313 6810TIP3 H177004 1.344 3.778 10.120 -0.0373 -0.7582 0.5771 6810TIP3 H277005 1.285 3.804 10.257 0.4143 2.7744 0.2025 6811TIP3 OH277006 10.064 8.559 12.116 -0.0331 0.2915 0.0335 6811TIP3 H177007 10.080 8.619 12.189 2.0387 2.4720 -2.0318 6811TIP3 H277008 9.980 8.518 12.137 0.8359 0.0756 4.0047 6812TIP3 OH277009 0.598 9.144 4.205 0.3906 -0.0460 -0.3945 6812TIP3 H177010 0.581 9.221 4.151 -0.3023 0.2845 0.2815 6812TIP3 H277011 0.556 9.163 4.288 1.2224 -0.6628 0.1825 6813TIP3 OH277012 2.581 11.855 10.241 0.3801 -0.3265 0.2242 6813TIP3 H177013 2.608 11.946 10.256 0.7052 -0.3797 -0.0392 6813TIP3 H277014 2.621 11.831 10.158 -1.4077 -0.0364 -0.7705 6814TIP3 OH277015 9.990 0.664 11.996 0.3146 -0.0473 -0.0989 6814TIP3 H177016 10.016 0.733 12.057 -1.1465 -1.0150 1.7676 6814TIP3 H277017 9.996 0.584 12.048 2.9362 -1.5720 -2.4646 6815TIP3 OH277018 11.666 2.603 12.806 0.0591 -0.4719 0.0407 6815TIP3 H177019 11.759 2.618 12.823 -0.2765 0.5141 1.1177 6815TIP3 H277020 11.627 2.690 12.805 -0.3370 -0.4993 -4.0757 6816TIP3 OH277021 11.132 8.813 2.929 0.3708 -0.7077 0.4110 6816TIP3 H177022 11.054 8.767 2.961 -0.9513 1.5233 0.6147 6816TIP3 H277023 11.161 8.865 3.003 1.3086 -0.5356 -0.0646 6817TIP3 OH277024 8.025 11.242 4.383 -0.1022 0.0895 0.9474 6817TIP3 H177025 8.040 11.192 4.463 1.9912 -0.7854 0.0830 6817TIP3 H277026 8.077 11.322 4.394 -0.1743 0.1803 0.6463 6818TIP3 OH277027 1.074 3.033 12.311 -0.3595 0.4484 0.4238 6818TIP3 H177028 1.139 3.042 12.381 0.1437 -1.4216 0.2376 6818TIP3 H277029 1.098 3.101 12.247 2.4103 -1.1490 -0.3866 6819TIP3 OH277030 7.946 4.391 2.627 0.0250 0.0364 -0.3867 6819TIP3 H177031 7.957 4.475 2.582 -0.7505 -0.0708 -0.7982 6819TIP3 H277032 8.032 4.372 2.665 0.0926 1.2491 0.1200 6820TIP3 OH277033 3.686 4.836 3.742 0.3043 0.0736 -0.7174 6820TIP3 H177034 3.622 4.794 3.684 1.2594 -2.1697 -0.2425 6820TIP3 H277035 3.633 4.877 3.810 -0.7473 1.1936 -2.1438 6821TIP3 OH277036 5.934 0.881 3.912 0.7322 -0.5631 0.2190 6821TIP3 H177037 6.024 0.865 3.883 0.8153 -0.5255 0.4504 6821TIP3 H277038 5.932 0.847 4.002 -0.7710 -5.0541 -1.2468 6822TIP3 OH277039 8.523 11.311 1.115 -0.0747 0.6150 -0.4112 6822TIP3 H177040 8.483 11.299 1.201 -0.7548 0.8700 -0.6795 6822TIP3 H277041 8.616 11.292 1.128 -0.4111 -0.8346 0.0518 6823TIP3 OH277042 10.725 0.219 11.860 -0.2819 -0.2758 0.1038 6823TIP3 H177043 10.632 0.222 11.837 -0.3591 1.0011 0.5076 6823TIP3 H277044 10.771 0.216 11.776 -0.6853 -1.7620 -0.0951 6824TIP3 OH277045 11.212 10.590 10.951 -0.2926 -0.5834 -0.2055 6824TIP3 H177046 11.224 10.525 10.882 -3.3120 0.1360 -1.5827 6824TIP3 H277047 11.145 10.553 11.009 -0.9029 0.5763 -0.1200 6825TIP3 OH277048 5.888 9.054 2.019 0.8681 0.1708 0.1312 6825TIP3 H177049 5.903 8.994 2.093 1.8138 0.3685 0.1158 6825TIP3 H277050 5.870 8.996 1.945 2.9821 -0.2026 -0.1684 6826TIP3 OH277051 4.192 11.128 0.578 -0.1225 0.1484 -0.4932 6826TIP3 H177052 4.270 11.119 0.523 0.4763 -0.4804 0.4278 6826TIP3 H277053 4.183 11.042 0.621 2.0484 1.7287 3.7433 6827TIP3 OH277054 11.126 11.055 9.527 0.4170 -0.0041 -0.2620 6827TIP3 H177055 11.093 11.053 9.437 0.3177 1.2074 -0.2636 6827TIP3 H277056 11.209 11.102 9.521 1.8209 -2.3196 -0.1275 6828TIP3 OH277057 11.862 10.710 10.114 0.1863 -0.4370 -0.1570 6828TIP3 H177058 11.888 10.628 10.156 -2.4072 -1.9020 -1.1947 6828TIP3 H277059 11.826 10.763 10.186 0.1665 -0.9532 0.2209 6829TIP3 OH277060 3.102 7.007 2.085 0.3739 -0.1482 0.5057 6829TIP3 H177061 3.010 7.022 2.060 0.8646 1.7805 -0.2730 6829TIP3 H277062 3.097 6.977 2.176 -0.9740 1.4476 1.0144 6830TIP3 OH277063 9.930 5.209 12.136 0.6360 -0.1366 -0.7612 6830TIP3 H177064 9.983 5.273 12.089 -0.0908 1.3442 0.3613 6830TIP3 H277065 9.841 5.245 12.135 0.4104 -0.5779 0.8233 6831TIP3 OH277066 10.622 0.615 8.395 0.4067 -0.1149 -0.4790 6831TIP3 H177067 10.601 0.610 8.302 1.7243 -1.7370 -0.7343 6831TIP3 H277068 10.547 0.575 8.439 0.5158 -0.8798 -0.9754 6832TIP3 OH277069 4.085 6.441 1.450 0.0327 -0.0382 -0.2014 6832TIP3 H177070 4.000 6.411 1.419 -1.1398 0.2206 2.4895 6832TIP3 H277071 4.075 6.535 1.463 0.8414 0.0559 -0.1689 6833TIP3 OH277072 1.462 5.809 10.762 -0.0132 -0.4531 -0.6020 6833TIP3 H177073 1.468 5.728 10.812 -0.7873 -0.9812 -1.3599 6833TIP3 H277074 1.540 5.810 10.706 0.3958 -0.2852 -0.0427 6834TIP3 OH277075 4.787 0.952 0.508 -0.2431 0.3958 0.2684 6834TIP3 H177076 4.870 0.999 0.515 -1.7052 3.1926 0.4082 6834TIP3 H277077 4.759 0.966 0.418 0.2939 -2.2691 -0.4047 6835TIP3 OH277078 0.375 11.097 3.384 0.5895 -0.3833 -0.3887 6835TIP3 H177079 0.298 11.155 3.380 1.0283 0.1739 -1.1323 6835TIP3 H277080 0.442 11.144 3.334 1.5863 -0.6082 0.7143 6836TIP3 OH277081 1.321 9.309 3.410 -0.5087 0.5543 0.1165 6836TIP3 H177082 1.253 9.253 3.372 0.0233 0.4951 -0.7810 6836TIP3 H277083 1.334 9.274 3.498 -0.3971 -0.5590 -0.3282 6837TIP3 OH277084 11.575 0.254 4.077 -0.7909 0.0291 0.6454 6837TIP3 H177085 11.626 0.284 4.152 0.2998 -0.8089 0.2715 6837TIP3 H277086 11.499 0.211 4.116 0.1315 -1.0497 1.3290 6838TIP3 OH277087 10.120 5.297 1.640 -0.6767 -0.2955 0.3685 6838TIP3 H177088 10.158 5.339 1.717 -0.1603 0.7734 -0.4347 6838TIP3 H277089 10.088 5.213 1.672 -0.1000 -0.0590 1.6544 6839TIP3 OH277090 6.967 4.054 1.635 0.0607 -0.6311 0.2447 6839TIP3 H177091 6.917 4.107 1.697 -2.1299 -2.6612 0.3524 6839TIP3 H277092 6.942 4.089 1.549 1.9899 1.2351 0.3521 6840TIP3 OH277093 10.754 0.916 1.416 0.5236 -0.8781 -0.3253 6840TIP3 H177094 10.765 0.825 1.390 0.4056 -0.9037 -0.2848 6840TIP3 H277095 10.841 0.955 1.405 0.5188 -0.9344 -0.5784 6841TIP3 OH277096 1.345 5.370 3.590 -0.3836 -0.1893 -0.0386 6841TIP3 H177097 1.409 5.389 3.522 1.8960 -0.9950 1.7649 6841TIP3 H277098 1.304 5.455 3.610 -1.2780 0.0208 -2.4793 6842TIP3 OH277099 7.952 0.215 2.195 -0.4651 -0.4132 0.2795 6842TIP3 H177100 7.917 0.260 2.272 1.2759 0.0648 0.8395 6842TIP3 H277101 7.948 0.281 2.126 -1.8560 -0.7832 -0.0244 6843TIP3 OH277102 2.680 8.058 11.876 0.1238 -0.4077 -0.2502 6843TIP3 H177103 2.604 8.011 11.840 0.1637 0.3463 -1.3480 6843TIP3 H277104 2.648 8.145 11.896 0.3871 -0.4798 0.5389 6844TIP3 OH277105 4.392 7.610 12.695 0.2101 -0.3677 -0.1673 6844TIP3 H177106 4.463 7.637 12.753 0.7715 -0.7523 -0.6657 6844TIP3 H277107 4.316 7.598 12.753 1.1012 -2.0875 0.7094 6845TIP3 OH277108 1.150 2.283 11.944 0.0274 -0.2288 0.6081 6845TIP3 H177109 1.240 2.300 11.916 0.3386 0.1919 1.8091 6845TIP3 H277110 1.132 2.351 12.010 -2.0796 1.3561 -1.4231 6846TIP3 OH277111 4.491 10.215 9.158 -0.2407 0.4648 -0.2166 6846TIP3 H177112 4.433 10.229 9.083 -1.5206 -0.2265 0.6149 6846TIP3 H277113 4.467 10.283 9.220 -0.1050 0.2105 0.1164 6847TIP3 OH277114 10.867 2.641 12.298 0.1025 -0.4963 -0.1710 6847TIP3 H177115 10.834 2.695 12.370 1.6210 0.6971 -0.3288 6847TIP3 H277116 10.829 2.681 12.219 -0.2789 -0.8278 -0.1592 6848TIP3 OH277117 2.796 2.178 2.923 0.5483 -0.6494 -0.8718 6848TIP3 H177118 2.824 2.094 2.959 0.4864 -1.0932 -1.8428 6848TIP3 H277119 2.737 2.155 2.851 0.2238 0.2330 -0.8940 6849TIP3 OH277120 7.811 1.266 2.123 -0.4879 0.3025 0.1386 6849TIP3 H177121 7.718 1.291 2.125 -0.2387 1.2411 1.5771 6849TIP3 H277122 7.857 1.349 2.138 0.6989 0.2225 -2.5307 6850TIP3 OH277123 11.857 8.208 12.579 -0.7943 -0.6160 -0.3349 6850TIP3 H177124 11.864 8.146 12.506 -1.6572 0.6756 -1.5550 6850TIP3 H277125 11.875 8.155 12.657 2.1044 -1.6814 -1.5694 6851TIP3 OH277126 5.263 2.084 3.349 -0.3974 -0.2994 -0.2204 6851TIP3 H177127 5.186 2.140 3.340 -0.5848 -0.2537 1.3860 6851TIP3 H277128 5.326 2.119 3.286 -0.1455 2.3924 1.3899 6852TIP3 OH277129 9.675 3.430 4.135 0.5458 0.2127 0.7696 6852TIP3 H177130 9.592 3.423 4.087 1.0044 -0.8704 0.0935 6852TIP3 H277131 9.656 3.490 4.207 -0.9544 -0.3370 0.8703 6853TIP3 OH277132 8.399 3.853 0.798 0.3879 -0.3162 -0.2488 6853TIP3 H177133 8.419 3.803 0.877 0.9775 2.6386 1.6082 6853TIP3 H277134 8.338 3.920 0.827 1.3507 1.4483 -2.0687 6854TIP3 OH277135 11.443 11.358 12.019 -0.2900 0.2778 -0.2433 6854TIP3 H177136 11.411 11.310 12.096 -1.1059 0.6654 -0.3266 6854TIP3 H277137 11.537 11.341 12.018 -0.3900 -0.4014 0.3696 6855TIP3 OH277138 8.582 4.718 12.275 -0.3644 -0.5125 -0.0387 6855TIP3 H177139 8.607 4.671 12.195 -2.5786 0.6084 -1.4778 6855TIP3 H277140 8.622 4.805 12.264 0.2450 -0.7011 0.6287 6856TIP3 OH277141 4.625 4.396 8.869 -0.4489 0.1031 -0.1221 6856TIP3 H177142 4.605 4.459 8.938 1.2498 -0.4838 0.9916 6856TIP3 H277143 4.549 4.398 8.811 -1.5691 1.2421 1.3066 6857TIP3 OH277144 8.032 9.303 12.006 0.1587 -0.2537 -0.0856 6857TIP3 H177145 8.069 9.319 12.093 -1.2718 2.3909 0.1407 6857TIP3 H277146 7.970 9.232 12.020 0.4438 -0.3271 0.9077 6858TIP3 OH277147 7.990 8.307 4.101 -0.7163 0.1158 0.1826 6858TIP3 H177148 7.984 8.373 4.032 -0.0569 0.9659 0.9266 6858TIP3 H277149 8.056 8.341 4.162 -1.3411 -0.5899 1.2807 6859TIP3 OH277150 6.048 7.324 3.741 0.1587 0.4751 0.2066 6859TIP3 H177151 5.953 7.329 3.729 0.2232 1.1389 -0.0878 6859TIP3 H277152 6.079 7.277 3.663 0.0012 -0.4883 0.7065 6860TIP3 OH277153 11.557 4.651 1.082 0.2286 -0.7185 0.0743 6860TIP3 H177154 11.473 4.673 1.042 0.7365 0.2354 -0.4862 6860TIP3 H277155 11.558 4.555 1.084 -0.5829 -0.7476 -0.5519 6861TIP3 OH277156 3.165 2.409 3.385 0.0220 -0.0477 -0.0455 6861TIP3 H177157 3.082 2.447 3.358 0.4864 1.0076 -0.0704 6861TIP3 H277158 3.148 2.370 3.471 -0.6109 -0.2999 -0.2833 6862TIP3 OH277159 6.607 6.931 11.548 -0.0615 -0.3963 0.3443 6862TIP3 H177160 6.616 7.024 11.567 0.5265 -0.3719 -0.0253 6862TIP3 H277161 6.521 6.908 11.582 0.5159 -0.1313 2.0750 6863TIP3 OH277162 6.168 0.053 4.059 0.2800 0.7208 -0.3774 6863TIP3 H177163 6.162 -0.025 4.114 -1.4971 0.5317 -0.7559 6863TIP3 H277164 6.254 0.047 4.017 0.3351 -0.8261 -0.1049 6864TIP3 OH277165 2.315 9.909 9.146 0.1253 -0.0918 -0.2868 6864TIP3 H177166 2.358 9.969 9.085 -1.8241 2.3228 0.5475 6864TIP3 H277167 2.254 9.859 9.091 2.1831 -1.8912 -1.0875 6865TIP3 OH277168 5.429 10.591 10.718 -0.0772 0.3724 -0.5309 6865TIP3 H177169 5.384 10.658 10.666 -2.3281 -0.1186 0.6464 6865TIP3 H277170 5.424 10.624 10.808 1.4866 0.0092 -0.2889 6866TIP3 OH277171 5.956 2.447 3.554 -0.1521 -0.1496 0.4659 6866TIP3 H177172 5.975 2.354 3.542 0.5425 -0.0369 0.6680 6866TIP3 H277173 6.021 2.478 3.617 2.0533 1.2868 -2.2750 6867TIP3 OH277174 4.013 8.092 12.658 -0.4704 0.1844 0.3478 6867TIP3 H177175 4.103 8.066 12.639 -0.6556 0.0495 -0.3906 6867TIP3 H277176 4.001 8.071 12.750 0.9465 2.2543 1.0949 6868TIP3 OH277177 11.730 0.974 1.094 -0.2833 -0.2443 -0.6413 6868TIP3 H177178 11.778 1.007 1.170 0.7624 -0.7013 -1.0916 6868TIP3 H277179 11.719 1.051 1.038 -0.1248 -0.1250 -0.5096 6869TIP3 OH277180 4.480 7.800 0.391 -0.0080 -0.4384 -0.6294 6869TIP3 H177181 4.514 7.734 0.331 0.1479 -0.3260 -0.6654 6869TIP3 H277182 4.389 7.774 0.406 0.3008 -1.1672 0.0606 6870TIP3 OH277183 7.429 8.725 0.750 -0.2399 0.3300 -0.0697 6870TIP3 H177184 7.384 8.753 0.671 -0.2711 -0.7541 -0.4502 6870TIP3 H277185 7.364 8.675 0.799 0.2901 -0.5470 -0.2344 6871TIP3 OH277186 2.986 6.423 11.469 -0.0830 -0.4490 -0.1404 6871TIP3 H177187 3.033 6.343 11.445 1.7152 0.6198 -0.3235 6871TIP3 H277188 3.022 6.448 11.554 -1.3546 -0.3426 0.3903 6872TIP3 OH277189 2.094 7.350 3.234 -0.0965 -0.7785 0.5316 6872TIP3 H177190 2.109 7.304 3.316 1.2838 -0.2868 0.5803 6872TIP3 H277191 2.169 7.326 3.179 -0.5145 -0.3557 -0.2404 6873TIP3 OH277192 9.504 8.241 3.877 -0.4030 -0.0684 0.2420 6873TIP3 H177193 9.517 8.148 3.895 0.6214 -0.0795 -0.4402 6873TIP3 H277194 9.566 8.285 3.935 -0.1609 0.1317 -0.1678 6874TIP3 OH277195 11.407 5.096 4.386 0.1754 -0.3182 -0.2681 6874TIP3 H177196 11.336 5.040 4.417 -2.1067 1.4566 -1.9770 6874TIP3 H277197 11.444 5.048 4.311 0.5473 -1.0686 0.3825 6875TIP3 OH277198 7.131 1.513 9.108 -0.2119 -0.1169 -0.1254 6875TIP3 H177199 7.123 1.419 9.097 -0.1069 -0.0702 -0.6783 6875TIP3 H277200 7.106 1.530 9.198 1.7839 -0.9203 0.6329 6876TIP3 OH277201 0.781 0.606 2.156 -0.0507 0.5994 0.1144 6876TIP3 H177202 0.696 0.612 2.200 0.7738 -2.1084 2.4385 6876TIP3 H277203 0.845 0.623 2.226 1.3144 -1.0066 -0.6648 6877TIP3 OH277204 7.864 11.415 12.390 0.1279 -0.0154 -0.0876 6877TIP3 H177205 7.834 11.481 12.328 0.0035 -0.6767 -0.7545 6877TIP3 H277206 7.948 11.448 12.422 -0.4266 0.9606 0.3897 6878TIP3 OH277207 3.335 8.807 2.744 -0.3527 -0.2900 0.4813 6878TIP3 H177208 3.308 8.827 2.654 -0.0594 0.4317 0.5485 6878TIP3 H277209 3.380 8.723 2.737 -2.8893 -1.7422 0.4261 6879TIP3 OH277210 9.444 4.259 9.968 0.5951 0.8598 0.9084 6879TIP3 H177211 9.358 4.270 9.926 -1.2429 -1.0014 3.7910 6879TIP3 H277212 9.455 4.164 9.974 3.4062 1.0309 -0.2033 6880TIP3 OH277213 6.567 6.153 10.007 -0.2636 0.3537 -0.7170 6880TIP3 H177214 6.553 6.232 10.058 -0.8356 -0.9367 1.2382 6880TIP3 H277215 6.634 6.104 10.055 0.5495 -0.0873 -2.2303 6881TIP3 OH277216 7.722 7.270 0.106 -0.1872 -0.7196 0.0530 6881TIP3 H177217 7.653 7.210 0.077 -0.5623 -0.2270 -0.0904 6881TIP3 H277218 7.687 7.357 0.089 0.0988 -0.4421 0.8320 6882TIP3 OH277219 3.862 1.437 12.139 -0.3216 0.2265 0.2995 6882TIP3 H177220 3.794 1.496 12.105 0.6450 0.5743 -1.1317 6882TIP3 H277221 3.914 1.492 12.198 -0.8984 0.1138 0.9338 6883TIP3 OH277222 6.131 8.265 9.343 0.1562 -0.1478 -0.4729 6883TIP3 H177223 6.193 8.315 9.290 0.5477 0.6185 0.6860 6883TIP3 H277224 6.046 8.304 9.324 0.3599 0.4521 -0.1632 6884TIP3 OH277225 11.048 4.399 0.904 -0.5562 0.2896 -0.3308 6884TIP3 H177226 11.110 4.456 0.858 0.4319 -2.4144 -2.7126 6884TIP3 H277227 10.963 4.439 0.890 0.2097 1.8101 -0.8131 6885TIP3 OH277228 1.147 6.222 3.531 -0.2810 -0.0072 0.6473 6885TIP3 H177229 1.097 6.297 3.498 -1.6099 -0.4581 1.5338 6885TIP3 H277230 1.144 6.159 3.459 1.5154 1.0256 -0.4124 6886TIP3 OH277231 11.103 9.736 8.696 0.1117 -0.4571 -0.5271 6886TIP3 H177232 11.046 9.768 8.766 0.2705 -0.9539 -0.1633 6886TIP3 H277233 11.051 9.671 8.650 0.4170 -1.0071 -0.1133 6887TIP3 OH277234 2.748 4.958 3.557 -0.1704 0.2391 -0.4952 6887TIP3 H177235 2.795 4.992 3.634 1.2383 0.0666 -1.2495 6887TIP3 H277236 2.657 4.985 3.571 0.4121 2.0138 0.2265 6888TIP3 OH277237 6.077 3.108 9.587 0.0871 0.2269 -0.1791 6888TIP3 H177238 6.132 3.079 9.514 1.7922 2.3070 0.1805 6888TIP3 H277239 6.031 3.185 9.553 -2.1323 -1.0426 -0.2302 6889TIP3 OH277240 1.281 11.363 9.218 0.1878 -0.5399 -0.0527 6889TIP3 H177241 1.202 11.310 9.203 -0.6368 0.6158 0.0889 6889TIP3 H277242 1.353 11.308 9.186 -0.8466 -0.8564 -1.9655 6890TIP3 OH277243 3.639 2.913 0.668 0.2872 -0.1176 0.0021 6890TIP3 H177244 3.607 2.878 0.751 -2.1572 0.3816 -0.6239 6890TIP3 H277245 3.647 3.007 0.683 1.4860 -0.2263 0.1225 6891TIP3 OH277246 2.480 9.947 1.842 -0.3864 -0.6915 -0.9082 6891TIP3 H177247 2.400 9.926 1.794 0.9169 -1.4426 -2.9090 6891TIP3 H277248 2.550 9.932 1.778 1.3336 0.2104 0.6825 6892TIP3 OH277249 6.341 1.613 2.033 0.5450 -0.1254 -0.8438 6892TIP3 H177250 6.292 1.569 1.963 0.5706 -0.9736 -0.3449 6892TIP3 H277251 6.281 1.613 2.107 1.1252 -0.7818 -0.3590 6893TIP3 OH277252 11.844 1.637 10.608 -0.1151 0.8572 0.6836 6893TIP3 H177253 11.875 1.678 10.527 0.1828 1.3974 1.0638 6893TIP3 H277254 11.916 1.649 10.670 -0.2169 0.1748 0.9445 6894TIP3 OH277255 8.836 7.472 0.689 0.5052 0.3310 0.1196 6894TIP3 H177256 8.888 7.522 0.627 -0.0221 0.3955 -0.2859 6894TIP3 H277257 8.766 7.532 0.716 1.2849 0.6343 1.5463 6895TIP3 OH277258 0.318 5.046 2.057 -0.1177 -0.2590 0.5141 6895TIP3 H177259 0.350 4.991 1.987 -1.5448 -1.1831 0.5530 6895TIP3 H277260 0.397 5.083 2.097 0.7216 0.0148 -1.3324 6896TIP3 OH277261 1.596 11.560 4.482 0.2442 -0.3972 0.6541 6896TIP3 H177262 1.502 11.551 4.470 0.3657 -0.1546 -0.7302 6896TIP3 H277263 1.614 11.652 4.459 1.0670 -0.9813 -1.2491 6897TIP3 OH277264 11.514 5.206 3.381 -0.7255 0.0698 0.1055 6897TIP3 H177265 11.584 5.143 3.395 -0.4271 0.0345 -1.3414 6897TIP3 H277266 11.454 5.194 3.455 0.0976 -0.8474 0.6324 6898TIP3 OH277267 11.076 0.137 3.511 0.0011 0.2519 0.7624 6898TIP3 H177268 11.114 0.197 3.447 -1.9657 0.8248 0.0551 6898TIP3 H277269 11.144 0.071 3.525 0.7293 0.4375 -1.4616 6899TIP3 OH277270 1.868 7.831 0.264 -0.1279 -0.1055 -0.0576 6899TIP3 H177271 1.964 7.825 0.263 -0.0567 0.5830 -1.9207 6899TIP3 H277272 1.849 7.907 0.319 0.4271 0.1118 -0.1531 6900TIP3 OH277273 9.553 2.107 9.204 -0.1138 0.2862 -0.5902 6900TIP3 H177274 9.467 2.149 9.197 -0.6740 -0.7005 0.2091 6900TIP3 H277275 9.611 2.177 9.235 -1.0307 0.4960 0.7341 6901TIP3 OH277276 4.370 10.016 1.770 -0.1714 0.0584 0.2669 6901TIP3 H177277 4.311 9.977 1.834 0.7904 1.4968 2.1250 6901TIP3 H277278 4.321 10.089 1.733 -0.4240 -0.2634 -0.0474 6902TIP3 OH277279 0.853 10.943 10.115 -0.2955 -0.1747 -0.2601 6902TIP3 H177280 0.909 10.970 10.188 -0.3848 -0.6991 0.0072 6902TIP3 H277281 0.908 10.884 10.064 -0.5824 -0.6648 -0.0161 6903TIP3 OH277282 1.511 4.441 9.055 -0.5051 0.7325 0.0080 6903TIP3 H177283 1.488 4.479 8.970 -0.3518 0.9427 0.0591 6903TIP3 H277284 1.597 4.478 9.075 -0.3603 0.3703 0.0658 6904TIP3 OH277285 0.260 3.710 3.938 0.0003 0.0829 -0.0021 6904TIP3 H177286 0.352 3.691 3.919 -0.1125 -0.1256 -0.3457 6904TIP3 H277287 0.263 3.770 4.013 0.3741 -1.2286 1.0876 6905TIP3 OH277288 6.038 11.819 10.650 0.1014 -0.1740 -0.4532 6905TIP3 H177289 6.119 11.784 10.613 0.6597 0.4817 0.1401 6905TIP3 H277290 6.056 11.911 10.667 -0.3030 -0.3336 0.9892 6906TIP3 OH277291 3.990 8.897 3.477 -0.4875 -0.1059 0.1980 6906TIP3 H177292 4.072 8.927 3.438 -1.0227 -0.7485 -1.5501 6906TIP3 H277293 3.982 8.805 3.449 -1.9494 0.0388 0.0360 6907TIP3 OH277294 4.522 0.310 11.033 -0.0071 0.6433 0.3452 6907TIP3 H177295 4.455 0.366 11.073 0.3038 -0.5598 2.7239 6907TIP3 H277296 4.605 0.343 11.069 0.3702 0.0626 0.0243 6908TIP3 OH277297 0.115 2.358 3.135 -0.2163 -0.4762 0.5917 6908TIP3 H177298 0.210 2.367 3.135 -0.1599 -0.9102 -0.7296 6908TIP3 H277299 0.084 2.422 3.071 -0.7129 -1.1747 0.1176 6909TIP3 OH277300 1.615 0.788 0.790 0.2693 -0.1140 0.4456 6909TIP3 H177301 1.559 0.816 0.862 1.9805 2.4117 0.8849 6909TIP3 H277302 1.559 0.796 0.712 -0.1514 1.9471 0.9205 6910TIP3 OH277303 3.360 10.367 12.526 0.5916 -0.0596 -0.6828 6910TIP3 H177304 3.277 10.403 12.493 1.5452 1.5106 -1.5054 6910TIP3 H277305 3.392 10.311 12.456 0.9834 0.5946 -1.0313 6911TIP3 OH277306 2.415 9.447 3.892 -0.4203 -0.5542 -0.0136 6911TIP3 H177307 2.427 9.391 3.816 0.0662 -0.1792 -0.2206 6911TIP3 H277308 2.321 9.455 3.902 -0.6356 2.2027 -2.7237 6912TIP3 OH277309 10.099 7.758 4.044 -0.0530 0.1710 -0.2540 6912TIP3 H177310 10.063 7.706 3.973 0.2440 0.0132 -0.2921 6912TIP3 H277311 10.080 7.708 4.123 -1.2585 0.8169 -0.1053 6913TIP3 OH277312 3.653 1.201 12.487 0.1368 0.3769 -0.2496 6913TIP3 H177313 3.660 1.217 12.581 -0.5030 -0.8436 0.0287 6913TIP3 H277314 3.739 1.226 12.452 0.8371 -0.3863 0.8489 6914TIP3 OH277315 0.234 4.122 10.484 0.5648 -0.1885 0.1640 6914TIP3 H177316 0.193 4.130 10.571 0.2400 0.5693 -0.0481 6914TIP3 H277317 0.282 4.204 10.473 -1.2924 0.7668 -1.3193 6915TIP3 OH277318 7.847 3.306 0.472 -0.3949 0.4203 0.4289 6915TIP3 H177319 7.769 3.359 0.488 -1.1606 -0.6940 0.4998 6915TIP3 H277320 7.857 3.252 0.550 -0.4987 -0.5841 -0.2278 6916TIP3 OH277321 6.631 5.876 11.294 0.5237 0.3544 -0.7567 6916TIP3 H177322 6.622 5.885 11.389 -0.8180 -0.0319 -0.8226 6916TIP3 H277323 6.541 5.887 11.261 0.5095 -2.1215 -1.7505 6917TIP3 OH277324 8.485 10.887 0.651 0.6285 0.1947 -0.5200 6917TIP3 H177325 8.422 10.939 0.701 -1.4513 -0.8625 -1.9249 6917TIP3 H277326 8.561 10.882 0.709 -0.8310 0.8717 1.6120 6918TIP3 OH277327 11.154 6.055 8.439 0.2851 0.3141 0.3276 6918TIP3 H177328 11.089 6.122 8.415 -0.0790 -0.4855 -1.1025 6918TIP3 H277329 11.220 6.061 8.370 -0.2676 -1.4162 -0.4249 6919TIP3 OH277330 6.632 4.545 9.926 -0.1614 0.1960 -0.2236 6919TIP3 H177331 6.555 4.546 9.869 0.1184 1.6238 -0.6113 6919TIP3 H277332 6.674 4.462 9.908 -0.0453 0.6245 -2.1660 6920TIP3 OH277333 7.057 1.913 8.231 0.0989 -0.5461 -0.2656 6920TIP3 H177334 6.962 1.903 8.231 0.1913 -1.5883 -0.1467 6920TIP3 H277335 7.072 2.006 8.249 -0.9131 -0.0645 -1.7597 6921TIP3 OH277336 0.710 4.610 4.028 -0.2649 -0.1405 0.0252 6921TIP3 H177337 0.690 4.703 4.018 0.4935 -0.1456 -1.8174 6921TIP3 H277338 0.635 4.565 3.988 -0.3237 -0.3119 0.3266 6922TIP3 OH277339 11.173 1.556 8.513 0.1083 -0.3823 0.4555 6922TIP3 H177340 11.086 1.517 8.503 -0.6789 1.1834 0.8035 6922TIP3 H277341 11.211 1.553 8.425 -0.4229 -0.8005 0.2387 6923TIP3 OH277342 6.982 4.362 9.250 0.3218 0.0114 -0.5677 6923TIP3 H177343 7.021 4.405 9.326 1.1882 -1.2787 -0.2599 6923TIP3 H277344 7.033 4.282 9.238 -2.0837 -1.7116 -0.2341 6924TIP3 OH277345 11.870 7.239 12.577 0.4374 0.4524 0.5704 6924TIP3 H177346 11.785 7.205 12.551 -0.1928 0.9074 1.9320 6924TIP3 H277347 11.900 7.178 12.645 0.9281 0.6234 0.5092 6925TIP3 OH277348 10.921 8.973 10.918 0.3353 0.4037 -0.1491 6925TIP3 H177349 10.850 9.007 10.863 -0.4393 1.8799 1.6225 6925TIP3 H277350 10.888 8.985 11.007 2.5053 0.3777 0.7015 6926TIP3 OH277351 10.982 3.573 10.526 -0.4107 -0.1899 -0.3471 6926TIP3 H177352 11.031 3.552 10.447 -0.5532 -0.1811 -0.4366 6926TIP3 H277353 11.028 3.526 10.596 1.4466 1.9980 0.0312 6927TIP3 OH277354 3.752 8.033 10.722 -0.5730 0.3881 -0.3543 6927TIP3 H177355 3.843 8.047 10.696 -0.3361 -0.3372 0.0534 6927TIP3 H277356 3.710 8.118 10.709 0.4093 1.0156 0.4335 6928TIP3 OH277357 4.637 5.164 12.458 0.7699 -0.4486 0.6073 6928TIP3 H177358 4.723 5.196 12.431 0.4715 -0.1201 0.0259 6928TIP3 H277359 4.587 5.243 12.478 0.2327 -0.5632 -0.2116 6929TIP3 OH277360 8.042 5.010 8.135 -1.2124 -0.2419 -0.1025 6929TIP3 H177361 7.997 5.067 8.198 -0.9760 -1.6689 1.4482 6929TIP3 H277362 7.986 5.010 8.058 -1.9789 0.8787 0.4231 6930TIP3 OH277363 6.151 10.913 12.000 -0.1512 -0.4079 -0.3250 6930TIP3 H177364 6.098 10.983 12.038 -1.9396 -0.9800 -1.6602 6930TIP3 H277365 6.153 10.845 12.066 0.0528 0.1462 0.2492 6931TIP3 OH277366 8.146 9.130 2.258 -0.7009 0.0638 0.7333 6931TIP3 H177367 8.068 9.080 2.235 -0.9843 0.8172 0.0370 6931TIP3 H277368 8.154 9.196 2.190 0.4304 0.1330 0.9140 6932TIP3 OH277369 5.678 9.694 11.724 0.0735 -0.0223 -0.4686 6932TIP3 H177370 5.665 9.689 11.819 -1.9225 0.8936 -0.6352 6932TIP3 H277371 5.718 9.611 11.701 -0.4262 -0.7203 1.0438 6933TIP3 OH277372 10.393 3.681 4.218 -0.0926 -0.1541 -0.2778 6933TIP3 H177373 10.378 3.588 4.236 0.5074 -0.1078 0.5539 6933TIP3 H277374 10.366 3.694 4.128 -3.6168 -0.3833 0.6017 6934TIP3 OH277375 1.899 11.550 9.853 -1.0921 -0.1017 -0.1004 6934TIP3 H177376 1.951 11.509 9.784 -0.4945 0.8930 -0.2605 6934TIP3 H277377 1.923 11.642 9.849 -2.0558 0.1915 0.5591 6935TIP3 OH277378 2.441 8.542 3.855 0.0497 0.0292 -0.3061 6935TIP3 H177379 2.460 8.591 3.775 0.2317 -0.2228 -0.4199 6935TIP3 H277380 2.522 8.545 3.905 0.0676 -0.1663 -0.3210 6936TIP3 OH277381 2.845 10.521 3.732 0.3113 0.0221 0.1876 6936TIP3 H177382 2.850 10.593 3.796 -0.7003 0.3108 -0.0393 6936TIP3 H277383 2.820 10.445 3.783 0.1040 0.1171 0.2273 6937TIP3 OH277384 1.122 3.630 11.243 -0.4928 -0.5085 -0.0302 6937TIP3 H177385 1.065 3.682 11.299 0.1860 0.8628 -0.5514 6937TIP3 H277386 1.119 3.675 11.158 0.5056 -1.0265 -0.3553 6938TIP3 OH277387 10.118 10.671 12.907 0.5035 0.1180 0.2318 6938TIP3 H177388 10.032 10.707 12.884 1.0447 2.1065 1.1551 6938TIP3 H277389 10.168 10.673 12.825 0.3344 0.9372 0.1441 6939TIP3 OH277390 10.592 3.268 0.208 -0.4879 -0.8211 0.1528 6939TIP3 H177391 10.667 3.253 0.150 -0.1887 -1.1111 0.6100 6939TIP3 H277392 10.631 3.284 0.294 -0.7652 2.2600 -0.1875 6940TIP3 OH277393 5.566 7.698 1.993 0.5101 -0.4749 -0.4208 6940TIP3 H177394 5.512 7.675 1.918 0.6823 0.0049 -0.6931 6940TIP3 H277395 5.584 7.614 2.036 -0.3957 -0.6525 -0.3598 6941TIP3 OH277396 7.276 10.776 12.709 0.3439 0.2053 -0.0544 6941TIP3 H177397 7.300 10.853 12.761 -1.4426 -0.1590 1.3887 6941TIP3 H277398 7.359 10.733 12.690 1.0799 0.1429 2.8815 6942TIP3 OH277399 1.652 6.447 12.169 0.8716 0.0736 0.0337 6942TIP3 H177400 1.717 6.477 12.232 0.5235 -2.0375 1.4959 6942TIP3 H277401 1.573 6.432 12.221 0.9413 -3.0116 -0.5666 6943TIP3 OH277402 11.439 0.853 9.550 -0.0335 -0.3304 0.0569 6943TIP3 H177403 11.462 0.897 9.631 -0.6472 1.8252 -0.8669 6943TIP3 H277404 11.522 0.838 9.505 0.2823 -1.2865 0.9230 6944TIP3 OH277405 4.739 3.989 3.283 0.4255 -0.2875 0.4884 6944TIP3 H177406 4.804 3.955 3.344 2.1026 -0.1551 -1.1305 6944TIP3 H277407 4.767 3.957 3.198 -0.8488 0.9437 -0.4437 6945TIP3 OH277408 6.542 5.759 0.950 0.3769 0.0443 0.5584 6945TIP3 H177409 6.456 5.720 0.967 0.1160 -0.3650 -1.4806 6945TIP3 H277410 6.604 5.696 0.986 -0.1105 0.8354 3.0312 6946TIP3 OH277411 4.116 8.756 4.355 -0.0140 -0.0477 -0.7387 6946TIP3 H177412 4.174 8.830 4.374 0.3722 0.0461 -2.1969 6946TIP3 H277413 4.149 8.685 4.411 -0.5109 0.9034 0.8246 6947TIP3 OH277414 1.454 2.340 2.740 -0.1464 0.1798 0.0207 6947TIP3 H177415 1.544 2.361 2.715 0.5918 -1.8871 0.7936 6947TIP3 H277416 1.451 2.357 2.834 0.0679 -1.6289 0.3932 6948TIP3 OH277417 5.702 5.396 1.444 -0.7367 -0.5647 -0.0830 6948TIP3 H177418 5.666 5.327 1.388 -1.1388 0.6004 -1.3111 6948TIP3 H277419 5.707 5.473 1.387 1.0918 0.0622 0.8257 6949TIP3 OH277420 4.905 5.996 0.936 0.0249 -0.3618 0.3479 6949TIP3 H177421 4.975 6.054 0.965 -0.9826 0.4146 1.3049 6949TIP3 H277422 4.945 5.941 0.869 0.4512 3.0317 -2.4290 6950TIP3 OH277423 1.925 0.425 10.755 -0.8593 -0.7592 0.1944 6950TIP3 H177424 1.850 0.468 10.797 0.4205 1.4156 0.3877 6950TIP3 H277425 1.971 0.382 10.827 0.0485 1.0091 0.7354 6951TIP3 OH277426 1.077 11.188 9.147 -0.2457 -0.1367 -0.2655 6951TIP3 H177427 1.010 11.257 9.144 -1.4680 -1.1370 1.6065 6951TIP3 H277428 1.111 11.184 9.058 -2.3064 0.8186 -1.1796 6952TIP3 OH277429 8.564 9.754 1.917 -0.5353 0.7412 -0.1062 6952TIP3 H177430 8.613 9.676 1.893 2.5463 0.4755 5.3699 6952TIP3 H277431 8.620 9.827 1.889 -1.5763 0.9168 -1.8474 6953TIP3 OH277432 9.213 1.859 9.318 -0.7233 -0.2195 0.4161 6953TIP3 H177433 9.184 1.768 9.326 -2.2421 0.0050 -1.6606 6953TIP3 H277434 9.264 1.862 9.237 -0.8547 0.8030 0.3548 6954TIP3 OH277435 1.087 5.486 2.070 0.6777 -0.6748 -0.2949 6954TIP3 H177436 1.119 5.463 2.157 1.1039 -0.1261 -0.3023 6954TIP3 H277437 1.166 5.512 2.022 0.2401 0.6102 -0.3502 6955TIP3 OH277438 0.852 6.983 11.521 0.5755 0.1341 -0.1012 6955TIP3 H177439 0.932 6.998 11.571 0.1211 -0.8535 0.9644 6955TIP3 H277440 0.878 6.921 11.453 1.0192 0.8836 -0.6272 6956TIP3 OH277441 8.118 9.219 10.108 -0.4661 -0.0971 0.3520 6956TIP3 H177442 8.156 9.180 10.187 0.4203 1.6392 0.8350 6956TIP3 H277443 8.182 9.285 10.082 -0.8298 -0.5055 -1.7455 6957TIP3 OH277444 9.878 2.061 1.293 -0.3423 -0.2317 -0.1913 6957TIP3 H177445 9.939 2.032 1.225 1.1818 0.5910 0.7659 6957TIP3 H277446 9.794 2.022 1.268 0.2643 -0.3563 -2.2665 6958TIP3 OH277447 10.736 7.791 1.776 0.2252 -0.4232 -0.1443 6958TIP3 H177448 10.830 7.807 1.792 -0.7536 3.5604 3.9054 6958TIP3 H277449 10.720 7.704 1.814 2.0202 -0.3100 1.0140 6959TIP3 OH277450 0.860 5.798 3.857 -0.2626 0.2941 0.3131 6959TIP3 H177451 0.905 5.814 3.774 1.2061 -1.3076 0.7311 6959TIP3 H277452 0.884 5.872 3.913 1.4636 -0.2309 0.3262 6960TIP3 OH277453 1.475 3.896 3.161 -0.1993 -0.7263 0.2093 6960TIP3 H177454 1.410 3.827 3.141 -0.6185 -1.5367 3.7263 6960TIP3 H277455 1.422 3.973 3.181 0.1299 -0.2760 -0.6347 6961TIP3 OH277456 9.010 1.493 0.441 0.5193 -0.2977 0.0747 6961TIP3 H177457 9.055 1.502 0.357 -0.1805 -0.0403 -0.2793 6961TIP3 H277458 9.065 1.541 0.503 -0.1925 1.5720 -0.6972 6962TIP3 OH277459 6.531 6.763 0.525 0.2260 -0.6071 -0.1059 6962TIP3 H177460 6.560 6.804 0.606 1.4685 -0.0100 -0.8320 6962TIP3 H277461 6.586 6.801 0.456 -1.8691 0.1092 -1.4872 6963TIP3 OH277462 0.371 8.990 8.594 0.7809 0.1069 -0.4198 6963TIP3 H177463 0.427 9.050 8.643 -0.2676 0.7817 -0.0402 6963TIP3 H277464 0.382 8.906 8.638 0.0251 0.6561 0.8601 6964TIP3 OH277465 1.598 9.602 12.494 0.2341 0.5278 -0.7748 6964TIP3 H177466 1.594 9.637 12.583 0.1791 -0.3828 -0.4028 6964TIP3 H277467 1.690 9.611 12.469 0.3342 0.4141 -0.4618 6965TIP3 OH277468 5.366 5.113 4.180 0.0095 0.3061 -0.0919 6965TIP3 H177469 5.347 5.045 4.115 -0.5749 0.4517 -0.0799 6965TIP3 H277470 5.381 5.192 4.128 -0.6144 0.4584 -0.0533 6966TIP3 OH277471 5.816 4.424 12.948 -0.4714 -1.0777 -1.2072 6966TIP3 H177472 5.771 4.479 12.884 0.6519 0.3730 -0.7963 6966TIP3 H277473 5.902 4.407 12.909 -0.1448 -1.0075 -0.5267 6967TIP3 OH277474 10.843 11.735 9.601 -0.4194 -0.2417 0.3479 6967TIP3 H177475 10.871 11.667 9.538 -0.5089 -0.7230 0.8217 6967TIP3 H277476 10.824 11.686 9.681 1.8310 0.5776 1.4678 6968TIP3 OH277477 5.710 5.466 0.426 -0.4002 -0.3696 -0.2665 6968TIP3 H177478 5.663 5.544 0.456 -0.6575 -0.5925 -0.0820 6968TIP3 H277479 5.785 5.500 0.377 -0.7172 -0.0092 -0.5046 6969TIP3 OH277480 7.611 1.723 3.619 0.0523 0.6202 0.3179 6969TIP3 H177481 7.536 1.767 3.660 -0.3719 -0.6576 0.9747 6969TIP3 H277482 7.687 1.773 3.649 -0.4803 1.5342 0.1838 6970TIP3 OH277483 5.319 2.949 1.648 -0.5147 -0.1231 0.0855 6970TIP3 H177484 5.358 3.021 1.598 2.2183 -0.9132 0.9306 6970TIP3 H277485 5.292 2.886 1.581 -1.6433 1.0382 -0.5907 6971TIP3 OH277486 5.032 4.421 3.447 0.3560 0.9999 0.4118 6971TIP3 H177487 4.972 4.467 3.388 0.3181 -1.0551 -1.2642 6971TIP3 H277488 4.978 4.399 3.523 -1.9423 -2.7770 -1.9628 6972TIP3 OH277489 7.751 0.044 10.202 0.1189 0.6533 0.1389 6972TIP3 H177490 7.773 0.049 10.109 -0.7196 0.2645 -0.0882 6972TIP3 H277491 7.829 0.078 10.247 0.4468 1.0538 -0.7095 6973TIP3 OH277492 1.528 5.688 11.100 -0.0876 0.3088 -0.3172 6973TIP3 H177493 1.492 5.776 11.084 0.0876 0.4727 0.1669 6973TIP3 H277494 1.513 5.673 11.193 -0.4902 -0.3515 -0.4833 6974TIP3 OH277495 0.580 2.308 10.200 0.0060 0.8344 -0.0324 6974TIP3 H177496 0.622 2.264 10.274 -0.4164 1.3759 0.5347 6974TIP3 H277497 0.625 2.393 10.194 -1.1071 1.4996 0.6995 6975TIP3 OH277498 4.209 10.834 11.615 0.4536 0.3929 -0.2493 6975TIP3 H177499 4.208 10.744 11.584 -2.3358 0.3539 -0.3220 6975TIP3 H277500 4.273 10.834 11.687 0.7487 -1.5343 -0.4486 6976TIP3 OH277501 7.716 8.112 4.943 0.6681 0.1769 -0.2163 6976TIP3 H177502 7.799 8.063 4.938 0.5077 -0.1176 0.0122 6976TIP3 H277503 7.673 8.079 5.022 0.0758 -0.0729 -0.6386 6977TIP3 OH277504 5.028 3.863 2.284 0.0131 0.1927 -0.2200 6977TIP3 H177505 4.962 3.932 2.291 0.0008 0.2564 -0.9354 6977TIP3 H277506 5.021 3.831 2.194 0.1946 -0.5683 0.0249 6978TIP3 OH277507 11.062 1.246 11.914 -0.3340 -0.3859 -0.2342 6978TIP3 H177508 11.053 1.217 12.005 -1.0124 2.2342 0.5937 6978TIP3 H277509 11.137 1.196 11.881 1.2562 0.0816 2.4187 6979TIP3 OH277510 8.637 6.929 10.715 -0.2822 0.4628 -0.2382 6979TIP3 H177511 8.635 7.024 10.721 1.7053 0.4556 1.6139 6979TIP3 H277512 8.628 6.898 10.805 1.1938 -1.0033 -0.5399 6980TIP3 OH277513 11.331 9.451 10.040 -0.1620 -0.2369 0.7932 6980TIP3 H177514 11.296 9.540 10.048 -0.2293 -0.0373 -1.1966 6980TIP3 H277515 11.358 9.428 10.129 -0.3199 1.6958 1.3991 6981TIP3 OH277516 9.715 4.779 12.810 0.3341 0.2026 0.3256 6981TIP3 H177517 9.714 4.840 12.736 -0.0813 1.6993 1.5047 6981TIP3 H277518 9.622 4.764 12.830 0.4386 -0.4081 0.3788 6982TIP3 OH277519 10.618 5.666 1.988 -0.0767 -0.0748 0.6311 6982TIP3 H177520 10.676 5.606 1.940 -1.0743 -1.7011 1.3567 6982TIP3 H277521 10.646 5.658 2.079 0.7379 1.7508 0.5895 6983TIP3 OH277522 8.935 4.282 3.105 0.2196 -0.2213 -0.1700 6983TIP3 H177523 9.005 4.221 3.080 0.9403 0.3487 0.3994 6983TIP3 H277524 8.945 4.292 3.199 -1.5768 -1.2573 0.1681 6984TIP3 OH277525 2.827 9.801 3.791 -0.2191 -0.1494 0.5929 6984TIP3 H177526 2.860 9.740 3.857 -0.8166 0.5935 1.6199 6984TIP3 H277527 2.768 9.859 3.840 -0.6415 0.4542 -0.5963 6985TIP3 OH277528 8.860 1.191 12.205 0.3954 -0.1290 0.0127 6985TIP3 H177529 8.783 1.156 12.161 0.1616 0.7119 -0.2656 6985TIP3 H277530 8.926 1.199 12.137 0.2504 0.5383 -0.0553 6986TIP3 OH277531 6.969 9.723 3.578 0.4447 0.2454 -0.4979 6986TIP3 H177532 7.020 9.646 3.553 0.9245 0.7357 -1.0639 6986TIP3 H277533 6.878 9.692 3.582 0.9410 -1.1146 2.4249 6987TIP3 OH277534 10.812 3.823 12.549 0.2036 -0.3749 -0.2667 6987TIP3 H177535 10.907 3.833 12.541 0.3702 -0.7860 0.9842 6987TIP3 H277536 10.800 3.736 12.588 -0.7377 -0.7591 -1.3792 6988TIP3 OH277537 6.579 9.287 3.751 0.9531 0.1984 -0.1673 6988TIP3 H177538 6.557 9.194 3.751 0.9943 0.1743 -1.3282 6988TIP3 H277539 6.540 9.321 3.831 -0.9352 -0.4054 -0.7734 6989TIP3 OH277540 7.576 6.817 0.243 -0.0672 0.5022 0.0137 6989TIP3 H177541 7.517 6.893 0.247 -0.3082 0.3865 -1.1520 6989TIP3 H277542 7.633 6.827 0.320 -0.5052 1.5201 0.2197 6990TIP3 OH277543 5.218 5.829 7.866 -0.0509 -0.8094 0.4879 6990TIP3 H177544 5.308 5.860 7.874 0.0580 -1.0534 0.2122 6990TIP3 H277545 5.222 5.736 7.891 -0.1839 -0.8773 0.2627 6991TIP3 OH277546 8.108 8.866 12.675 0.0891 0.6939 0.0135 6991TIP3 H177547 8.156 8.924 12.615 0.8307 1.4048 1.2491 6991TIP3 H277548 8.138 8.778 12.653 -0.5693 0.8137 -1.4690 6992TIP3 OH277549 7.002 5.810 10.239 -0.0872 -0.5156 -0.0869 6992TIP3 H177550 6.925 5.855 10.273 -1.1228 -0.3413 -2.5022 6992TIP3 H277551 7.071 5.876 10.240 -0.4057 -0.1863 0.5324 6993TIP3 OH277552 2.129 3.411 10.939 0.2051 0.9382 -0.7075 6993TIP3 H177553 2.075 3.460 10.877 -1.4391 -0.0538 -0.1204 6993TIP3 H277554 2.067 3.375 11.002 1.8622 2.5250 2.0388 6994TIP3 OH277555 9.164 6.635 1.178 0.4059 0.3942 0.2163 6994TIP3 H177556 9.116 6.714 1.204 -0.2401 0.0568 0.0662 6994TIP3 H277557 9.253 6.666 1.160 0.1593 1.0898 0.1661 6995TIP3 OH277558 1.659 8.976 7.663 0.1003 0.5678 0.0997 6995TIP3 H177559 1.642 9.052 7.718 2.0164 1.1773 -0.0860 6995TIP3 H277560 1.572 8.947 7.634 -0.7291 1.9793 1.0862 6996TIP3 OH277561 9.176 7.748 10.170 -0.6310 -0.0076 -0.2384 6996TIP3 H177562 9.244 7.684 10.186 -1.0241 -0.0381 1.4498 6996TIP3 H277563 9.212 7.805 10.102 1.5382 0.6496 1.3733 6997TIP3 OH277564 6.794 4.488 11.442 -0.0133 -0.0265 0.0383 6997TIP3 H177565 6.821 4.570 11.483 0.8527 0.3098 -1.1415 6997TIP3 H277566 6.722 4.513 11.385 1.1100 0.2000 -1.3373 6998TIP3 OH277567 4.143 11.843 4.659 0.5182 0.0708 -0.2070 6998TIP3 H177568 4.085 11.782 4.706 1.9874 0.2288 1.9123 6998TIP3 H277569 4.219 11.790 4.636 0.6087 0.4626 -0.8340 6999TIP3 OH277570 1.091 7.646 0.560 0.3635 -0.1370 -0.0961 6999TIP3 H177571 1.053 7.680 0.479 0.7810 0.0008 -0.2364 6999TIP3 H277572 1.134 7.722 0.600 0.3677 -0.2581 0.1347 7000TIP3 OH277573 6.872 4.619 9.700 0.2344 -0.6006 0.1440 7000TIP3 H177574 6.900 4.527 9.701 1.7351 -0.1761 -0.3684 7000TIP3 H277575 6.891 4.651 9.789 -0.0703 -0.7150 0.2518 7001TIP3 OH277576 9.345 5.445 1.205 -0.8179 -0.0642 0.2598 7001TIP3 H177577 9.309 5.486 1.284 1.7981 0.5981 1.2510 7001TIP3 H277578 9.376 5.519 1.152 1.4000 -0.5681 0.7421 7002TIP3 OH277579 7.874 9.751 3.614 -0.4069 0.6894 0.1104 7002TIP3 H177580 7.842 9.794 3.534 -1.2893 1.8859 1.0756 7002TIP3 H277581 7.916 9.822 3.663 1.3271 -0.3029 0.1329 7003TIP3 OH277582 9.594 0.054 3.717 0.6357 0.1704 0.0437 7003TIP3 H177583 9.589 0.118 3.789 0.0992 0.0028 0.1556 7003TIP3 H277584 9.523 -0.007 3.735 1.3090 -0.6091 0.0752 7004TIP3 OH277585 4.259 3.464 3.603 0.3248 0.5554 -0.6511 7004TIP3 H177586 4.242 3.528 3.672 1.7247 0.5322 -0.2753 7004TIP3 H277587 4.346 3.430 3.621 0.2194 -0.3635 -1.7265 7005TIP3 OH277588 7.907 7.707 11.240 -0.0172 0.7178 0.1000 7005TIP3 H177589 7.850 7.739 11.310 -0.9413 0.6924 -0.6171 7005TIP3 H277590 7.962 7.781 11.218 -0.0357 0.8660 0.5479 7006TIP3 OH277591 10.421 1.000 10.431 0.1509 0.0751 -0.1551 7006TIP3 H177592 10.334 0.965 10.418 1.1950 -1.8375 -2.7327 7006TIP3 H277593 10.431 1.067 10.364 0.9731 -0.3889 -0.5132 7007TIP3 OH277594 6.986 4.820 3.745 0.1774 0.0688 0.0116 7007TIP3 H177595 6.934 4.803 3.824 0.1757 1.3426 0.3161 7007TIP3 H277596 6.933 4.883 3.696 0.4101 -0.3390 -0.7654 7008TIP3 OH277597 0.570 11.178 2.879 0.3076 -0.4653 0.2095 7008TIP3 H177598 0.626 11.255 2.865 0.2176 -0.0452 1.9673 7008TIP3 H277599 0.632 11.107 2.897 0.3352 -0.4162 0.3084 7009TIP3 OH277600 2.796 0.882 10.552 -0.5985 -0.1461 0.0664 7009TIP3 H177601 2.865 0.816 10.560 0.9887 1.4920 0.4000 7009TIP3 H277602 2.746 0.874 10.634 -0.2859 -0.7509 0.2064 7010TIP3 OH277603 7.772 10.564 4.237 -0.2791 -0.6027 0.2909 7010TIP3 H177604 7.734 10.583 4.151 -1.1050 -1.1097 0.5371 7010TIP3 H277605 7.785 10.650 4.277 -0.3908 -0.3908 -0.1249 7011TIP3 OH277606 3.646 9.238 0.104 -0.2797 -0.3675 -0.2048 7011TIP3 H177607 3.627 9.147 0.082 0.3312 -1.1092 1.9985 7011TIP3 H277608 3.562 9.273 0.134 -0.1755 -0.7851 0.6241 7012TIP3 OH277609 11.789 3.677 4.081 0.0908 0.2363 -0.6642 7012TIP3 H177610 11.724 3.692 4.012 -0.3211 1.1667 -0.0898 7012TIP3 H277611 11.741 3.630 4.149 0.4277 -0.4388 -0.8828 7013TIP3 OH277612 4.315 11.801 4.046 0.4544 -0.5262 0.5011 7013TIP3 H177613 4.392 11.836 4.091 0.3350 0.9371 -0.3795 7013TIP3 H277614 4.351 11.747 3.976 0.8478 2.1761 -1.5558 7014TIP3 OH277615 1.619 6.106 3.943 1.1888 -0.2374 0.1748 7014TIP3 H177616 1.713 6.114 3.958 1.4756 -0.9231 -1.0926 7014TIP3 H277617 1.596 6.021 3.982 1.2345 -0.3892 -0.1279 7015TIP3 OH277618 3.074 7.830 11.964 -0.5844 -0.2143 -0.3467 7015TIP3 H177619 3.001 7.834 11.903 -2.5445 1.8465 1.8842 7015TIP3 H277620 3.057 7.752 12.017 0.2842 -1.1478 -1.3962 7016TIP3 OH277621 3.194 0.968 8.662 0.0815 0.4869 0.0054 7016TIP3 H177622 3.146 1.046 8.635 -0.5849 -0.0735 -0.4758 7016TIP3 H277623 3.130 0.914 8.708 -0.5507 -1.4243 -2.8066 7017TIP3 OH277624 6.556 0.447 0.407 0.2397 -0.1776 -0.0718 7017TIP3 H177625 6.546 0.471 0.499 -1.4882 -1.1082 0.0129 7017TIP3 H277626 6.651 0.436 0.396 0.4480 -0.4852 1.7054 7018TIP3 OH277627 10.686 8.370 2.091 -0.0931 0.3677 0.6229 7018TIP3 H177628 10.697 8.283 2.055 0.3289 1.2017 -1.3893 7018TIP3 H277629 10.753 8.378 2.158 0.6128 -0.4619 0.0248 7019TIP3 OH277630 3.301 3.072 0.986 0.4148 0.0405 -0.0934 7019TIP3 H177631 3.225 3.054 1.041 1.5433 0.6734 1.7750 7019TIP3 H277632 3.327 2.987 0.952 -1.2726 -0.1449 -1.0114 7020TIP3 OH277633 0.199 4.029 3.201 0.4599 -0.4564 0.0167 7020TIP3 H177634 0.145 3.993 3.130 -0.4775 -0.8374 0.8966 7020TIP3 H277635 0.286 3.992 3.186 -0.1567 -2.0753 0.1196 7021TIP3 OH277636 3.748 11.245 8.294 0.3355 -0.1629 0.0866 7021TIP3 H177637 3.837 11.242 8.327 -0.1797 1.5135 1.8169 7021TIP3 H277638 3.745 11.325 8.240 -0.4300 0.5337 1.1244 7022TIP3 OH277639 9.463 3.379 1.689 0.4581 -0.1224 0.5931 7022TIP3 H177640 9.370 3.365 1.708 0.3970 -3.8465 -1.3457 7022TIP3 H277641 9.508 3.307 1.734 2.1156 0.3727 -0.1875 7023TIP3 OH277642 6.139 4.650 10.113 0.8327 -0.2774 0.0948 7023TIP3 H177643 6.171 4.716 10.052 0.6333 0.6885 1.0164 7023TIP3 H277644 6.215 4.596 10.133 1.0315 -0.2390 -0.5453 7024TIP3 OH277645 8.651 5.416 2.393 -0.5774 -0.0942 -0.2570 7024TIP3 H177646 8.618 5.352 2.457 0.0418 -0.1141 0.0455 7024TIP3 H277647 8.703 5.364 2.332 2.2024 0.4341 1.5122 7025TIP3 OH277648 10.974 7.787 11.073 -0.3504 0.1666 0.3805 7025TIP3 H177649 11.046 7.850 11.076 1.7457 -2.1335 2.2287 7025TIP3 H277650 10.904 7.833 11.025 2.0114 2.7872 -0.8265 7026TIP3 OH277651 0.287 8.790 3.006 -1.0952 0.7197 0.2045 7026TIP3 H177652 0.255 8.752 2.924 -2.3255 -0.6596 1.2552 7026TIP3 H277653 0.328 8.717 3.052 -0.0082 1.5746 0.6414 7027TIP3 OH277654 8.337 -0.006 12.628 0.5081 -0.7171 -0.3607 7027TIP3 H177655 8.341 0.066 12.566 -0.2466 0.4595 0.8996 7027TIP3 H277656 8.260 0.012 12.682 1.2786 -1.5097 1.0939 7028TIP3 OH277657 7.667 3.693 11.383 0.4063 -0.1133 0.0010 7028TIP3 H177658 7.651 3.641 11.462 0.8136 -0.3429 -0.0617 7028TIP3 H277659 7.606 3.657 11.318 0.2159 -0.0634 0.1533 7029TIP3 OH277660 9.185 5.383 2.844 -0.1705 0.1579 0.1582 7029TIP3 H177661 9.112 5.412 2.789 0.3125 0.5201 -0.3114 7029TIP3 H277662 9.233 5.464 2.862 1.8030 -0.4242 -2.0421 7030TIP3 OH277663 8.360 7.434 4.204 0.2981 -0.0097 -0.2063 7030TIP3 H177664 8.323 7.518 4.177 0.9056 0.0020 -1.0211 7030TIP3 H277665 8.336 7.426 4.296 1.6747 1.8441 0.3688 7031TIP3 OH277666 5.297 5.586 8.008 0.5672 0.1833 0.1110 7031TIP3 H177667 5.337 5.513 7.960 0.9075 1.3455 -1.4657 7031TIP3 H277668 5.369 5.625 8.058 0.1102 -1.3420 2.0693 7032TIP3 OH277669 3.116 6.009 2.724 0.0692 -0.8267 0.2747 7032TIP3 H177670 3.126 5.915 2.709 0.1106 -0.9316 0.9074 7032TIP3 H277671 3.039 6.015 2.782 -0.9631 -0.3523 -1.0959 7033TIP3 OH277672 2.312 10.094 11.549 0.4058 0.2097 0.3380 7033TIP3 H177673 2.261 10.152 11.606 0.5829 -0.3363 1.0645 7033TIP3 H277674 2.261 10.013 11.545 0.7077 0.0224 0.2448 7034TIP3 OH277675 11.773 9.725 4.292 -0.1301 -0.2065 -0.1812 7034TIP3 H177676 11.788 9.790 4.223 -0.5907 0.4686 0.3431 7034TIP3 H277677 11.761 9.777 4.372 1.2351 -1.0012 0.5822 7035TIP3 OH277678 11.010 0.834 8.793 -0.0736 -0.1178 0.4759 7035TIP3 H177679 10.994 0.843 8.700 1.5306 -0.1592 0.1545 7035TIP3 H277680 10.930 0.865 8.835 -0.5535 0.5890 -0.8946 7036TIP3 OH277681 10.228 10.088 11.124 -0.1097 -0.0887 0.4915 7036TIP3 H177682 10.195 10.000 11.107 -0.4274 0.0844 0.2033 7036TIP3 H277683 10.150 10.140 11.146 -0.4261 0.8626 -2.4025 7037TIP3 OH277684 0.618 11.286 9.715 0.3098 -0.1487 -0.2715 7037TIP3 H177685 0.684 11.218 9.732 0.8342 0.4676 0.2184 7037TIP3 H277686 0.560 11.282 9.791 0.5893 0.2318 -0.0357 7038TIP3 OH277687 1.925 3.882 1.359 -0.5313 0.1843 0.7502 7038TIP3 H177688 1.991 3.948 1.379 -0.9649 0.8370 0.1340 7038TIP3 H277689 1.948 3.807 1.412 1.0488 0.1820 0.1226 7039TIP3 OH277690 7.767 6.930 4.553 -0.0181 -0.6374 -0.2035 7039TIP3 H177691 7.699 6.991 4.583 0.5966 0.1626 -0.3996 7039TIP3 H277692 7.843 6.949 4.608 0.4641 -0.5845 -0.8752 7040TIP3 OH277693 9.774 4.223 3.766 -0.4545 0.3863 0.4891 7040TIP3 H177694 9.849 4.218 3.825 -0.1028 -2.2560 -0.0446 7040TIP3 H277695 9.807 4.266 3.688 0.2476 0.0842 0.6184 7041TIP3 OH277696 7.900 5.757 9.914 -0.5418 0.3759 -0.3217 7041TIP3 H177697 7.889 5.819 9.986 -1.5392 -0.6411 0.4581 7041TIP3 H277698 7.841 5.685 9.936 0.0553 -0.5294 -1.5445 7042TIP3 OH277699 3.175 6.022 11.316 0.4245 -0.2742 0.5009 7042TIP3 H177700 3.216 5.941 11.345 -0.9100 -1.2301 -0.1890 7042TIP3 H277701 3.115 6.045 11.387 0.0508 -0.4592 0.2484 7043TIP3 OH277702 4.151 1.984 1.507 0.6304 -0.4156 0.1167 7043TIP3 H177703 4.092 2.049 1.469 -0.2424 -1.4515 -0.3757 7043TIP3 H277704 4.196 2.030 1.578 1.4014 1.2334 -1.3756 7044TIP3 OH277705 6.013 1.558 12.464 0.0825 -0.0516 -0.7315 7044TIP3 H177706 6.102 1.593 12.463 0.4690 -1.0244 -0.9397 7044TIP3 H277707 6.024 1.464 12.471 -0.9452 -0.1452 -0.1682 7045TIP3 OH277708 5.548 11.603 5.253 -0.1979 0.2745 -0.0281 7045TIP3 H177709 5.569 11.691 5.285 -0.0743 -0.1282 1.0623 7045TIP3 H277710 5.454 11.605 5.237 -0.1714 0.6495 -0.1439 7046TIP3 OH277711 11.160 7.332 0.313 0.4294 -0.3932 0.1207 7046TIP3 H177712 11.079 7.359 0.357 -0.6172 -1.4209 -1.0744 7046TIP3 H277713 11.228 7.339 0.381 -0.7730 -0.1322 1.3421 7047TIP3 OH277714 6.827 7.145 9.427 0.1028 -0.3374 0.0502 7047TIP3 H177715 6.918 7.135 9.399 0.5933 -0.5122 1.5940 7047TIP3 H277716 6.822 7.097 9.510 -0.9341 1.1612 0.8999 7048TIP3 OH277717 7.139 10.369 9.532 -0.4557 -0.3134 0.4363 7048TIP3 H177718 7.064 10.398 9.481 1.5748 0.7522 -2.1240 7048TIP3 H277719 7.143 10.430 9.606 0.3830 2.4650 -1.7728 7049TIP3 OH277720 10.689 2.105 1.180 0.2888 -0.5045 -0.2888 7049TIP3 H177721 10.780 2.109 1.151 0.0898 0.5828 -0.7972 7049TIP3 H277722 10.691 2.044 1.254 1.3694 -0.7429 -0.4854 7050TIP3 OH277723 0.777 8.699 3.269 0.3092 -0.0895 -0.3856 7050TIP3 H177724 0.858 8.648 3.271 -0.4795 -1.3732 -0.0935 7050TIP3 H277725 0.708 8.635 3.286 -0.7716 0.9845 -0.6050 7051TIP3 OH277726 9.918 7.352 0.852 0.3267 0.2728 -0.1813 7051TIP3 H177727 9.849 7.384 0.794 1.2770 1.6398 -0.6173 7051TIP3 H277728 9.877 7.349 0.939 -0.0451 1.9536 -0.2697 7052TIP3 OH277729 3.023 10.865 0.668 0.1241 -0.0461 -0.3072 7052TIP3 H177730 3.008 10.933 0.603 -1.5076 -0.9382 -0.9158 7052TIP3 H277731 3.001 10.906 0.751 1.1122 0.7516 -0.4211 7053TIP3 OH277732 6.308 9.902 3.082 0.2958 -0.7433 0.4789 7053TIP3 H177733 6.396 9.894 3.119 -0.1327 2.7241 2.6563 7053TIP3 H277734 6.253 9.847 3.137 0.7587 -1.2883 0.4055 7054TIP3 OH277735 11.544 9.578 8.644 -0.1929 -0.0095 -0.1878 7054TIP3 H177736 11.600 9.500 8.642 -1.0119 -0.6493 0.6803 7054TIP3 H277737 11.479 9.558 8.711 0.0336 1.7492 0.5867 7055TIP3 OH277738 11.858 9.793 0.402 0.3384 -0.2187 0.2855 7055TIP3 H177739 11.814 9.772 0.484 1.8201 2.0349 1.7632 7055TIP3 H277740 11.927 9.727 0.393 1.2898 0.5256 1.8246 7056TIP3 OH277741 6.075 8.727 9.147 0.2045 -0.8956 -0.0660 7056TIP3 H177742 6.075 8.733 9.243 -4.0752 2.3754 0.0299 7056TIP3 H277743 6.129 8.801 9.119 -4.1917 2.8966 0.2636 7057TIP3 OH277744 4.668 0.655 10.967 -0.3949 -0.4095 0.1842 7057TIP3 H177745 4.762 0.635 10.969 -0.1093 0.8549 0.6793 7057TIP3 H277746 4.631 0.591 10.907 0.7832 -0.9704 0.0286 7058TIP3 OH277747 2.304 2.413 2.188 0.5197 0.0766 -0.6657 7058TIP3 H177748 2.347 2.328 2.182 -0.1858 -0.3215 -0.2645 7058TIP3 H277749 2.367 2.470 2.232 0.6487 -0.4837 -0.1256 7059TIP3 OH277750 8.249 10.024 2.087 -0.0670 0.0602 -0.1501 7059TIP3 H177751 8.206 10.100 2.126 -0.7506 0.5173 -1.6861 7059TIP3 H277752 8.342 10.042 2.094 -0.0912 -0.4274 2.2423 7060TIP3 OH277753 4.541 7.779 4.086 0.2417 -0.0811 -0.2262 7060TIP3 H177754 4.568 7.781 4.178 0.9233 0.0807 -0.4258 7060TIP3 H277755 4.537 7.871 4.061 0.0053 -0.1241 -0.3502 7061TIP3 OH277756 1.495 0.442 12.186 0.2578 0.0518 -0.1314 7061TIP3 H177757 1.570 0.500 12.200 2.0488 -2.1947 0.0318 7061TIP3 H277758 1.510 0.403 12.101 0.1202 -1.5919 0.5657 7062TIP3 OH277759 7.044 0.345 2.144 -0.6713 0.4635 -0.0714 7062TIP3 H177760 6.981 0.361 2.074 -0.8938 1.7150 0.4001 7062TIP3 H277761 7.032 0.252 2.165 -1.0119 0.2113 -1.2730 7063TIP3 OH277762 7.396 0.281 1.899 0.3046 -0.4305 -0.0280 7063TIP3 H177763 7.318 0.231 1.922 1.1427 -0.7519 2.4336 7063TIP3 H277764 7.365 0.369 1.880 -1.0208 -1.4020 -2.8567 7064TIP3 OH277765 7.416 5.402 2.703 0.0554 0.2965 -0.2541 7064TIP3 H177766 7.342 5.457 2.728 -0.2513 0.3740 -1.3166 7064TIP3 H277767 7.444 5.435 2.618 0.6404 -0.4036 -0.3480 7065TIP3 OH277768 4.675 5.875 4.654 -0.2589 -0.1912 0.0971 7065TIP3 H177769 4.693 5.799 4.709 -2.1583 -1.2081 -0.5878 7065TIP3 H277770 4.760 5.898 4.616 0.5578 -1.2363 1.2083 7066TIP3 OH277771 8.818 4.405 0.849 0.1986 -0.5840 -0.1626 7066TIP3 H177772 8.891 4.441 0.899 -0.3519 0.5290 -0.1359 7066TIP3 H277773 8.859 4.350 0.782 0.9968 -0.9704 0.6149 7067TIP3 OH277774 10.834 9.274 7.733 0.1132 0.5943 -0.3612 7067TIP3 H177775 10.923 9.260 7.764 0.2536 0.9592 -0.5844 7067TIP3 H277776 10.805 9.189 7.701 -0.4601 -0.0856 1.8058 7068TIP3 OH277777 4.641 1.871 10.739 0.3206 0.3612 0.0320 7068TIP3 H177778 4.630 1.776 10.751 0.8205 0.1986 -0.6870 7068TIP3 H277779 4.552 1.905 10.740 0.1072 -0.1755 -0.0878 7069TIP3 OH277780 10.812 6.917 2.903 -0.4166 -0.0800 0.5885 7069TIP3 H177781 10.896 6.961 2.913 0.4906 -1.8404 1.0134 7069TIP3 H277782 10.794 6.919 2.809 -0.2223 0.8473 0.5652 7070TIP3 OH277783 11.907 0.229 3.910 -0.4567 -0.1410 -0.1736 7070TIP3 H177784 11.960 0.149 3.914 1.2236 0.8082 -1.7955 7070TIP3 H277785 11.823 0.200 3.876 0.4345 -1.1397 -1.6751 7071TIP3 OH277786 6.786 7.214 9.158 -0.2491 0.6799 0.1719 7071TIP3 H177787 6.796 7.131 9.205 1.0383 1.0269 0.5594 7071TIP3 H277788 6.707 7.253 9.194 -0.7577 -0.2935 0.1204 7072TIP3 OH277789 3.162 8.001 8.410 0.3339 -0.0475 0.5194 7072TIP3 H177790 3.080 8.050 8.411 0.4839 0.2654 -0.5935 7072TIP3 H277791 3.229 8.069 8.397 0.6275 -0.4592 -0.1356 7073TIP3 OH277792 10.154 1.518 11.082 -0.2717 0.6275 0.1554 7073TIP3 H177793 10.142 1.613 11.086 -2.5927 0.4182 -0.2425 7073TIP3 H277794 10.185 1.501 10.993 -0.7551 0.9683 -0.0858 7074TIP3 OH277795 7.919 2.792 2.153 0.3189 0.0840 0.3266 7074TIP3 H177796 7.936 2.812 2.061 -1.1577 -0.8558 -0.1870 7074TIP3 H277797 7.879 2.871 2.188 0.0614 0.1447 -0.0914 7075TIP3 OH277798 3.643 7.400 11.230 -0.1804 -0.2246 0.0055 7075TIP3 H177799 3.704 7.326 11.237 0.0638 0.0440 0.8022 7075TIP3 H277800 3.644 7.422 11.137 0.3197 -0.7424 -0.1238 7076TIP3 OH277801 11.659 9.444 8.283 0.1938 0.1183 0.1304 7076TIP3 H177802 11.703 9.529 8.284 0.8433 -0.2048 -0.2460 7076TIP3 H277803 11.575 9.460 8.326 0.7405 0.7102 1.0225 7077TIP3 OH277804 2.646 3.203 0.206 -0.2641 -0.2148 0.2896 7077TIP3 H177805 2.735 3.186 0.236 0.2974 -0.7133 -1.5248 7077TIP3 H277806 2.597 3.125 0.232 0.3283 -0.8585 -0.4485 7078TIP3 OH277807 2.408 7.239 0.913 0.2353 -0.4656 -0.0472 7078TIP3 H177808 2.360 7.176 0.860 -0.3139 -0.7410 0.7626 7078TIP3 H277809 2.370 7.324 0.891 -0.6180 -0.6806 0.5788 7079TIP3 OH277810 4.966 4.267 9.975 -0.2359 0.0093 0.1358 7079TIP3 H177811 4.989 4.230 9.890 0.5061 -0.2590 0.4517 7079TIP3 H277812 5.023 4.343 9.985 2.8096 -2.3424 2.2338 7080TIP3 OH277813 7.026 9.802 8.276 -0.7344 0.1023 0.1816 7080TIP3 H177814 7.035 9.735 8.208 0.7299 0.4295 0.0328 7080TIP3 H277815 7.105 9.855 8.268 -2.7227 3.1602 -1.0714 7081TIP3 OH277816 6.109 1.225 8.852 0.3223 0.5366 -0.2014 7081TIP3 H177817 6.024 1.269 8.847 -0.3819 -0.1875 2.8768 7081TIP3 H277818 6.172 1.296 8.864 -0.1465 0.9656 -0.2203 7082TIP3 OH277819 11.802 10.872 1.185 0.0457 -0.5411 -0.1641 7082TIP3 H177820 11.837 10.955 1.153 0.9118 -1.1763 -0.9026 7082TIP3 H277821 11.876 10.830 1.229 -0.4402 -0.8374 0.3810 7083TIP3 OH277822 3.306 6.301 0.913 -0.0087 -0.7646 -0.2143 7083TIP3 H177823 3.285 6.331 1.001 1.2033 -0.4250 -0.0200 7083TIP3 H277824 3.259 6.218 0.904 0.5235 -1.2310 1.0666 7084TIP3 OH277825 7.764 8.367 4.859 -0.3137 -0.0443 -0.3431 7084TIP3 H177826 7.757 8.272 4.871 1.7930 -0.0672 1.2656 7084TIP3 H277827 7.676 8.400 4.881 -0.6477 -1.4875 0.6715 7085TIP3 OH277828 5.178 4.024 12.319 0.5426 -0.4912 -0.0820 7085TIP3 H177829 5.248 4.081 12.353 -0.4358 -0.1761 1.5313 7085TIP3 H277830 5.131 4.079 12.257 -0.1022 0.3530 1.1101 7086TIP3 OH277831 0.524 10.533 11.656 0.4545 0.2347 0.0749 7086TIP3 H177832 0.617 10.514 11.644 0.2372 -0.9163 0.0456 7086TIP3 H277833 0.510 10.616 11.611 1.0685 -0.5580 -1.6707 7087TIP3 OH277834 1.499 7.460 1.660 -0.0293 0.3416 0.5506 7087TIP3 H177835 1.590 7.434 1.671 -0.1645 -0.0079 0.8607 7087TIP3 H277836 1.501 7.524 1.589 0.6452 1.3950 1.4894 7088TIP3 OH277837 5.741 8.397 10.325 0.5578 -0.6805 0.2970 7088TIP3 H177838 5.712 8.313 10.290 2.6676 -1.3243 -0.0684 7088TIP3 H277839 5.802 8.374 10.395 -1.3678 0.5962 2.5258 7089TIP3 OH277840 6.223 2.645 11.272 -0.1903 0.2582 0.2730 7089TIP3 H177841 6.231 2.698 11.193 -3.4226 -0.1785 -0.4964 7089TIP3 H277842 6.265 2.698 11.340 -0.5501 2.3706 -1.0526 7090TIP3 OH277843 2.323 4.519 1.602 -0.5964 -0.4788 0.2448 7090TIP3 H177844 2.323 4.425 1.587 3.8255 -0.6754 0.0451 7090TIP3 H277845 2.364 4.556 1.524 -0.0834 1.3268 1.2923 7091TIP3 OH277846 8.185 6.437 9.584 0.4544 -0.5992 0.3402 7091TIP3 H177847 8.141 6.356 9.558 -0.7259 -0.5930 2.1404 7091TIP3 H277848 8.254 6.408 9.643 0.0014 -0.3116 1.0207 7092TIP3 OH277849 6.406 8.751 12.956 -0.1527 0.2472 -0.2119 7092TIP3 H177850 6.351 8.759 12.878 -0.9593 -0.0506 0.3181 7092TIP3 H277851 6.448 8.665 12.948 -0.5908 0.0205 -0.0934 7093TIP3 OH277852 0.892 1.374 10.255 0.6035 0.2768 -0.6363 7093TIP3 H177853 0.890 1.299 10.314 2.1569 1.2587 0.7384 7093TIP3 H277854 0.898 1.335 10.168 -2.9320 -1.2486 -0.3911 7094TIP3 OH277855 1.422 2.514 1.652 -0.3997 -0.2324 -0.5664 7094TIP3 H177856 1.373 2.559 1.720 -0.2255 1.6472 -1.6182 7094TIP3 H277857 1.360 2.504 1.580 -0.2292 -1.0557 -0.6071 7095TIP3 OH277858 10.543 8.634 9.299 0.4754 -0.2533 -0.4857 7095TIP3 H177859 10.519 8.574 9.228 -1.3601 0.3185 -0.3898 7095TIP3 H277860 10.476 8.702 9.297 0.5260 -0.0756 1.6279 7096TIP3 OH277861 4.754 4.754 10.592 -0.3855 0.0460 -0.2965 7096TIP3 H177862 4.766 4.778 10.684 0.3057 -0.4075 -0.2625 7096TIP3 H277863 4.728 4.661 10.595 1.5510 -0.5495 -0.6298 7097TIP3 OH277864 8.549 9.786 1.564 -0.4062 -0.1939 0.5557 7097TIP3 H177865 8.634 9.804 1.604 0.4206 -1.4548 -0.5699 7097TIP3 H277866 8.543 9.849 1.492 -1.0089 0.7314 1.3883 7098TIP3 OH277867 9.886 1.051 3.059 0.2587 -0.6337 -0.5327 7098TIP3 H177868 9.905 1.063 2.966 -0.2187 -1.6342 -0.7719 7098TIP3 H277869 9.810 1.107 3.076 -0.5887 -1.5866 -1.1069 7099TIP3 OH277870 2.279 4.766 3.721 -0.1778 0.3856 0.1514 7099TIP3 H177871 2.370 4.742 3.701 -0.4802 -0.1699 -0.6134 7099TIP3 H277872 2.257 4.715 3.798 0.1481 0.4924 0.3157 7100TIP3 OH277873 3.811 2.741 9.252 -0.4894 -0.0778 -0.4136 7100TIP3 H177874 3.855 2.722 9.169 -0.8146 0.5470 -0.7376 7100TIP3 H277875 3.760 2.662 9.270 -0.3292 -0.2633 -0.7501 7101TIP3 OH277876 8.974 11.387 11.702 0.1501 -0.6385 -0.3013 7101TIP3 H177877 8.929 11.427 11.776 -0.5129 -1.0978 -0.4464 7101TIP3 H277878 8.904 11.350 11.648 0.5601 0.2994 -1.5303 7102TIP3 OH277879 3.425 1.524 0.922 0.5684 0.2528 -0.3651 7102TIP3 H177880 3.479 1.497 0.996 0.0897 1.0562 0.3111 7102TIP3 H277881 3.386 1.607 0.951 -0.7616 -0.1394 -0.9436 7103TIP3 OH277882 5.209 9.508 10.684 -0.1680 0.3224 0.1674 7103TIP3 H177883 5.298 9.505 10.718 -0.9201 -0.9157 2.2165 7103TIP3 H277884 5.204 9.435 10.622 0.2653 0.4541 -0.0208 7104TIP3 OH277885 4.251 10.574 3.670 0.1514 -0.7193 -0.3580 7104TIP3 H177886 4.266 10.646 3.608 -3.1926 0.9778 0.5612 7104TIP3 H277887 4.187 10.518 3.626 -0.1619 -0.9982 0.4415 7105TIP3 OH277888 6.294 8.787 1.300 -0.5353 -0.0635 0.0769 7105TIP3 H177889 6.339 8.835 1.229 1.4280 1.1635 1.9943 7105TIP3 H277890 6.225 8.847 1.329 -0.4919 0.0056 0.0380 7106TIP3 OH277891 7.332 9.114 12.020 -0.3056 -0.1184 -0.3686 7106TIP3 H177892 7.283 9.087 11.942 0.0662 0.4596 -0.8196 7106TIP3 H277893 7.325 9.209 12.020 -0.0756 -0.1002 0.1591 7107TIP3 OH277894 7.028 10.999 11.952 -0.0686 -0.2854 -0.1900 7107TIP3 H177895 7.095 11.030 12.012 -0.2045 1.6944 -0.9789 7107TIP3 H277896 7.069 10.925 11.906 1.5199 0.7306 -0.4957 7108TIP3 OH277897 4.692 8.490 4.586 0.0428 -0.4079 -0.4344 7108TIP3 H177898 4.641 8.495 4.667 -0.3736 1.1994 -0.7597 7108TIP3 H277899 4.773 8.446 4.612 -0.4141 -0.6313 0.6756 7109TIP3 OH277900 7.092 9.801 8.651 0.0255 -0.8875 -0.4117 7109TIP3 H177901 7.104 9.892 8.679 -2.3997 -0.9247 1.0274 7109TIP3 H277902 7.136 9.796 8.567 -1.5784 2.2487 -1.5997 7110TIP3 OH277903 4.448 6.893 8.769 -0.1971 -0.0551 -0.2636 7110TIP3 H177904 4.423 6.838 8.843 2.2306 -0.7615 0.1137 7110TIP3 H277905 4.432 6.982 8.799 -1.9064 -0.4318 0.0201 7111TIP3 OH277906 4.990 7.888 2.212 -0.0349 -0.4943 0.3250 7111TIP3 H177907 5.059 7.847 2.265 0.0725 -1.3000 -0.4140 7111TIP3 H277908 5.019 7.979 2.201 0.9045 -0.8108 0.0585 7112TIP3 OH277909 1.730 11.299 9.938 0.4025 0.0752 0.1600 7112TIP3 H177910 1.806 11.350 9.910 0.5382 0.5493 1.3308 7112TIP3 H277911 1.675 11.362 9.984 0.3811 -0.7344 1.2780 7113TIP3 OH277912 8.094 10.484 2.669 0.0551 -0.2561 0.1915 7113TIP3 H177913 8.131 10.549 2.730 1.0545 0.6031 -1.2544 7113TIP3 H277914 8.111 10.400 2.711 -0.1684 0.3417 1.5535 7114TIP3 OH277915 6.577 4.290 0.695 0.1473 -0.2343 0.2415 7114TIP3 H177916 6.538 4.206 0.720 -0.0065 -0.0376 0.6692 7114TIP3 H277917 6.502 4.349 0.682 0.0278 -0.9073 -3.0177 7115TIP3 OH277918 5.359 0.549 9.157 -0.3231 -0.2633 0.3292 7115TIP3 H177919 5.354 0.546 9.061 -1.1618 -0.1921 0.3669 7115TIP3 H277920 5.355 0.642 9.178 0.9192 -0.2060 0.3922 7116TIP3 OH277921 10.313 8.929 9.887 -0.0901 -0.4006 -0.0212 7116TIP3 H177922 10.396 8.904 9.846 0.5866 -0.2349 1.1941 7116TIP3 H277923 10.246 8.894 9.829 0.8283 -1.9871 -0.1786 7117TIP3 OH277924 2.843 3.042 4.166 0.0503 -0.6711 -0.3600 7117TIP3 H177925 2.858 3.096 4.088 -0.6574 1.7674 1.0677 7117TIP3 H277926 2.917 2.982 4.169 1.3560 0.7726 -1.6448 7118TIP3 OH277927 8.901 2.998 9.612 0.3565 0.2231 0.0819 7118TIP3 H177928 8.949 2.974 9.691 0.2152 -3.3280 -0.7035 7118TIP3 H277929 8.840 3.066 9.640 0.1422 -1.0483 3.1283 7119TIP3 OH277930 5.753 1.398 2.289 -0.2374 0.1545 -0.5539 7119TIP3 H177931 5.722 1.433 2.205 -1.2291 -1.8015 -1.0819 7119TIP3 H277932 5.714 1.455 2.355 -2.0000 -0.0348 -1.3579 7120TIP3 OH277933 2.888 5.129 2.540 0.1480 -0.1185 -0.4808 7120TIP3 H177934 2.842 5.117 2.457 -1.0646 -0.0186 0.1527 7120TIP3 H277935 2.939 5.049 2.551 2.2901 0.8353 -2.4670 7121TIP3 OH277936 0.006 5.348 2.922 -0.1396 0.0476 -0.0662 7121TIP3 H177937 -0.038 5.288 2.861 1.2549 -2.3913 1.1804 7121TIP3 H277938 0.081 5.381 2.873 0.3079 -0.9821 -0.1149 7122TIP3 OH277939 2.855 4.426 8.630 -0.7740 0.2704 0.6401 7122TIP3 H177940 2.760 4.424 8.642 -0.9197 0.3518 -0.3662 7122TIP3 H277941 2.875 4.342 8.587 -0.1608 -0.4444 2.2591 7123TIP3 OH277942 10.835 6.211 2.781 -0.0152 -0.1224 0.1451 7123TIP3 H177943 10.838 6.159 2.861 0.7782 -1.9558 -0.9935 7123TIP3 H277944 10.902 6.171 2.724 -1.6526 0.0393 -2.0389 7124TIP3 OH277945 10.354 2.200 0.530 0.1689 0.4863 -0.1611 7124TIP3 H177946 10.415 2.129 0.549 0.8665 1.0563 -0.1968 7124TIP3 H277947 10.409 2.279 0.530 -0.7928 1.1889 1.1734 7125TIP3 OH277948 3.423 8.601 11.861 -0.3217 -0.5900 -0.4228 7125TIP3 H177949 3.403 8.688 11.826 -0.4608 -0.2024 0.5768 7125TIP3 H277950 3.513 8.608 11.892 -0.2621 -0.8641 -0.5371 7126TIP3 OH277951 9.604 2.880 11.459 -0.4441 -0.2397 0.1804 7126TIP3 H177952 9.596 2.895 11.553 0.5912 0.9194 0.1065 7126TIP3 H277953 9.660 2.951 11.428 0.1304 -1.2276 -1.1408 7127TIP3 OH277954 8.467 6.868 0.152 -0.0563 0.5726 0.0922 7127TIP3 H177955 8.551 6.838 0.119 0.8540 2.4239 0.5829 7127TIP3 H277956 8.410 6.791 0.147 1.5257 -0.6024 -0.6662 7128TIP3 OH277957 11.257 1.054 0.279 -0.0170 0.0111 -0.3244 7128TIP3 H177958 11.276 1.146 0.293 1.1118 -0.3616 0.7418 7128TIP3 H277959 11.320 1.007 0.334 -0.1064 -1.4078 -1.3579 7129TIP3 OH277960 6.130 0.236 12.798 -0.4475 -0.2905 -1.0305 7129TIP3 H177961 6.176 0.245 12.881 -0.2258 1.6110 -1.3258 7129TIP3 H277962 6.189 0.185 12.742 0.5078 0.5504 -0.8104 7130TIP3 OH277963 2.121 11.352 4.408 -0.4720 0.2503 0.0384 7130TIP3 H177964 2.148 11.325 4.496 1.5506 -0.5758 -0.7864 7130TIP3 H277965 2.095 11.270 4.365 -2.5001 0.7758 0.1506 7131TIP3 OH277966 5.983 0.018 12.886 0.2529 0.3253 -0.3601 7131TIP3 H177967 5.998 -0.020 12.799 1.0304 0.3724 -0.2493 7131TIP3 H277968 6.025 0.104 12.883 -0.0112 0.4686 -0.0421 7132TIP3 OH277969 7.403 4.681 10.793 0.5881 -0.1062 -0.2565 7132TIP3 H177970 7.469 4.613 10.807 0.7316 0.1537 0.3246 7132TIP3 H277971 7.381 4.712 10.880 0.4283 0.5106 -0.5133 7133TIP3 OH277972 7.424 8.985 2.744 0.0056 -0.1413 0.0668 7133TIP3 H177973 7.332 8.982 2.771 -0.4742 1.0986 -1.3451 7133TIP3 H277974 7.461 9.059 2.793 -0.1210 0.2671 -0.4512 7134TIP3 OH277975 3.949 0.796 0.515 0.0209 -0.4060 0.1287 7134TIP3 H177976 4.020 0.745 0.553 0.7228 1.1332 0.9176 7134TIP3 H277977 3.875 0.781 0.573 0.1042 -0.8335 0.1298 7135TIP3 OH277978 3.898 0.094 3.628 0.0717 -0.5794 -0.0041 7135TIP3 H177979 3.876 0.176 3.583 1.4783 -0.3189 -0.2623 7135TIP3 H277980 3.965 0.120 3.691 1.8858 -1.8002 -1.3324 7136TIP3 OH277981 2.307 4.683 9.720 0.1228 -0.1283 -0.2693 7136TIP3 H177982 2.277 4.741 9.790 2.6170 1.1331 -0.1335 7136TIP3 H277983 2.251 4.704 9.646 0.1782 1.6269 0.1411 7137TIP3 OH277984 9.227 7.050 10.945 -0.4020 -0.0451 -0.0580 7137TIP3 H177985 9.303 7.057 10.888 -0.8626 -0.2991 -0.7235 7137TIP3 H277986 9.260 7.011 11.026 -0.2926 -2.9180 -1.3618 7138TIP3 OH277987 10.989 1.315 10.322 -0.2590 0.4077 -0.4430 7138TIP3 H177988 10.970 1.238 10.268 0.7533 1.2301 -2.0229 7138TIP3 H277989 10.902 1.350 10.345 -0.7883 -1.7280 1.1840 7139TIP3 OH277990 2.652 3.364 1.155 -0.2965 0.0306 0.6039 7139TIP3 H177991 2.599 3.284 1.157 -0.4674 0.1191 -0.2378 7139TIP3 H277992 2.638 3.401 1.068 0.8604 0.2608 0.4986 7140TIP3 OH277993 2.271 4.423 11.866 -0.3628 0.8489 -0.8015 7140TIP3 H177994 2.263 4.440 11.960 -1.6701 -0.6337 -0.6094 7140TIP3 H277995 2.291 4.508 11.828 -0.2629 1.5608 0.7663 7141TIP3 OH277996 1.236 2.056 10.821 0.1278 0.4437 0.1406 7141TIP3 H177997 1.276 1.980 10.779 -2.8667 -1.9271 1.1688 7141TIP3 H277998 1.236 2.123 10.753 0.2163 -1.4690 -1.8815 7142TIP3 OH277999 11.429 8.407 9.676 -0.4018 0.7057 0.3086 7142TIP3 H178000 11.500 8.356 9.716 -0.1634 0.7223 -0.0905 7142TIP3 H278001 11.349 8.369 9.712 -0.3251 -1.2318 -1.3784 7143TIP3 OH278002 3.468 11.556 4.043 0.0107 -0.0075 -0.5559 7143TIP3 H178003 3.490 11.476 4.091 -0.9237 0.9771 1.6643 7143TIP3 H278004 3.375 11.569 4.059 0.1729 1.5919 -0.7264 7144TIP3 OH278005 9.232 6.571 12.765 -0.1978 -0.2852 -0.1403 7144TIP3 H178006 9.187 6.627 12.701 -0.3769 1.5649 1.5179 7144TIP3 H278007 9.318 6.612 12.776 0.2076 -1.1690 0.0941 7145TIP3 OH278008 1.671 8.064 1.792 0.1766 1.0067 -0.2686 7145TIP3 H178009 1.723 8.056 1.872 1.3821 -1.9972 -1.1912 7145TIP3 H278010 1.725 8.115 1.732 1.2168 -0.3207 -0.5113 7146TIP3 OH278011 10.357 9.971 10.301 -0.0627 0.4688 -0.2329 7146TIP3 H178012 10.450 9.953 10.316 -0.1676 -0.0546 -0.2166 7146TIP3 H278013 10.311 9.917 10.364 -0.4296 -0.2697 -1.1133 7147TIP3 OH278014 9.438 8.134 12.719 -0.1991 -0.9156 -0.4198 7147TIP3 H178015 9.375 8.204 12.739 -0.1043 -0.6168 -1.1312 7147TIP3 H278016 9.523 8.171 12.742 -0.1349 -0.7406 -0.9317 7148TIP3 OH278017 8.477 8.107 -0.022 0.7576 0.4344 -0.0757 7148TIP3 H178018 8.486 8.045 0.050 -1.1080 -0.3020 -0.4191 7148TIP3 H278019 8.424 8.178 0.013 0.3446 0.3566 -0.5183 7149TIP3 OH278020 6.233 1.540 2.291 -0.0341 0.1992 -0.1029 7149TIP3 H178021 6.156 1.525 2.346 0.1763 -0.3946 0.0349 7149TIP3 H278022 6.285 1.460 2.300 0.5196 0.5322 -0.3277 7150TIP3 OH278023 6.447 11.574 2.794 0.2799 -0.4473 0.1877 7150TIP3 H178024 6.368 11.579 2.847 0.4057 1.7824 0.2302 7150TIP3 H278025 6.416 11.551 2.706 -0.2872 -0.7114 0.4537 7151TIP3 OH278026 7.879 1.294 11.321 -0.6466 -0.5595 0.0280 7151TIP3 H178027 7.793 1.319 11.287 -0.9970 1.3398 2.0696 7151TIP3 H278028 7.911 1.228 11.260 -4.1691 -2.4702 -0.0292 7152TIP3 OH278029 7.222 10.963 9.455 0.5194 0.0538 0.6995 7152TIP3 H178030 7.174 10.886 9.487 -1.4737 1.0852 0.3383 7152TIP3 H278031 7.156 11.033 9.452 1.5737 1.0500 -1.6953 7153TIP3 OH278032 10.759 11.069 3.741 0.6470 -0.4635 0.4113 7153TIP3 H178033 10.685 11.113 3.699 1.8246 0.3908 -0.8951 7153TIP3 H278034 10.803 11.024 3.669 2.2353 0.2940 0.8737 7154TIP3 OH278035 6.621 3.769 3.873 0.1563 -0.4276 -0.3539 7154TIP3 H178036 6.701 3.793 3.917 0.2873 -0.7548 -0.4056 7154TIP3 H278037 6.649 3.714 3.799 -0.1319 -0.8344 -0.1694 7155TIP3 OH278038 6.672 9.467 11.349 -0.0736 0.1687 -0.3034 7155TIP3 H178039 6.754 9.490 11.304 -0.6973 1.2948 -0.9103 7155TIP3 H278040 6.604 9.509 11.296 -0.8736 1.2225 1.4749 7156TIP3 OH278041 9.776 6.796 3.818 -0.0442 -0.3165 0.2339 7156TIP3 H178042 9.741 6.870 3.769 0.3663 -1.3471 -1.7219 7156TIP3 H278043 9.828 6.747 3.754 1.3512 -1.2118 1.9542 7157TIP3 OH278044 2.609 10.208 0.124 0.2776 0.4472 0.7656 7157TIP3 H178045 2.565 10.123 0.132 1.7572 -0.2652 2.0575 7157TIP3 H278046 2.656 10.203 0.041 1.5986 -0.6639 1.5419 7158TIP3 OH278047 11.048 5.477 12.485 -0.6271 0.4741 0.6189 7158TIP3 H178048 10.992 5.480 12.562 -1.4432 1.4126 0.0126 7158TIP3 H278049 10.992 5.506 12.413 0.3609 0.4702 -0.1855 7159TIP3 OH278050 4.401 2.392 0.926 0.3388 -0.1844 -0.2883 7159TIP3 H178051 4.479 2.419 0.877 1.1231 -0.0011 1.0029 7159TIP3 H278052 4.408 2.439 1.009 -2.1374 1.2992 -0.8135 7160TIP3 OH278053 9.374 7.774 4.898 1.0232 -0.0201 0.1387 7160TIP3 H178054 9.418 7.706 4.847 -0.3340 -0.9957 0.2194 7160TIP3 H278055 9.347 7.730 4.978 0.9707 0.8728 0.6247 7161TIP3 OH278056 2.618 4.218 3.934 -0.4366 0.3483 0.4031 7161TIP3 H178057 2.697 4.187 3.890 0.3399 1.6103 0.8532 7161TIP3 H278058 2.550 4.214 3.867 -0.4825 -2.4853 0.4850 7162TIP3 OH278059 1.256 4.765 3.884 0.5221 -0.8321 0.4941 7162TIP3 H178060 1.305 4.714 3.819 1.6391 -0.9225 1.3799 7162TIP3 H278061 1.167 4.729 3.881 0.5816 -0.8995 -0.9049 7163TIP3 OH278062 9.125 3.055 10.069 0.1916 -0.1523 -0.4178 7163TIP3 H178063 9.070 3.134 10.070 0.1014 -0.2071 0.7640 7163TIP3 H278064 9.213 3.088 10.054 0.4917 0.4628 2.2382 7164TIP3 OH278065 7.307 7.452 11.390 0.4052 0.6539 0.8114 7164TIP3 H178066 7.345 7.374 11.429 -0.4728 0.8853 2.1909 7164TIP3 H278067 7.379 7.514 11.385 0.9537 -0.0087 0.3182 7165TIP3 OH278068 4.502 6.301 2.163 -0.1550 0.2703 0.1870 7165TIP3 H178069 4.450 6.280 2.241 -3.1623 1.4968 -1.2888 7165TIP3 H278070 4.470 6.387 2.136 2.8199 1.1676 -0.8699 7166TIP3 OH278071 2.588 10.143 8.591 0.1870 -0.1999 0.1745 7166TIP3 H178072 2.664 10.092 8.562 0.9175 0.6986 0.4305 7166TIP3 H278073 2.626 10.214 8.643 -0.8039 0.5905 -0.1538 7167TIP3 OH278074 11.924 0.896 10.728 0.0667 0.0253 0.0518 7167TIP3 H178075 11.976 0.944 10.792 1.0124 -0.1561 -0.5619 7167TIP3 H278076 11.853 0.856 10.779 0.2561 0.6597 0.8250 7168TIP3 OH278077 6.426 10.132 9.412 -0.1102 0.2134 0.2036 7168TIP3 H178078 6.446 10.220 9.380 -1.9193 0.5517 -0.0873 7168TIP3 H278079 6.430 10.140 9.507 0.8889 0.2956 0.1669 7169TIP3 OH278080 10.298 6.269 9.868 0.3554 -0.4478 0.1602 7169TIP3 H178081 10.212 6.231 9.850 -0.5773 0.5532 2.1771 7169TIP3 H278082 10.282 6.363 9.872 1.5869 -0.2311 0.3896 7170TIP3 OH278083 3.048 11.627 10.856 0.3939 0.2341 0.1386 7170TIP3 H178084 3.006 11.543 10.838 1.0443 -0.3577 1.3028 7170TIP3 H278085 3.140 11.605 10.873 0.7848 1.2988 -0.5090 7171TIP3 OH278086 8.896 0.239 11.063 -0.2401 0.0211 -0.2637 7171TIP3 H178087 8.939 0.163 11.025 1.8560 0.7345 0.5487 7171TIP3 H278088 8.965 0.283 11.113 -1.8009 1.5467 0.6486 7172TIP3 OH278089 1.311 10.635 10.852 -0.3026 0.5983 -0.1631 7172TIP3 H178090 1.295 10.728 10.836 0.7076 0.8818 0.3584 7172TIP3 H278091 1.406 10.628 10.856 -0.3890 -0.0269 2.1446 7173TIP3 OH278092 1.168 0.770 3.906 -0.2919 0.2117 -0.1635 7173TIP3 H178093 1.149 0.854 3.949 -0.2387 0.0559 0.1650 7173TIP3 H278094 1.148 0.704 3.972 0.0200 -0.0208 -0.3014 7174TIP3 OH278095 10.111 4.279 9.875 0.5149 -0.1320 -0.2292 7174TIP3 H178096 10.115 4.196 9.829 -0.2139 -0.6287 0.5745 7174TIP3 H278097 10.054 4.263 9.950 -0.8188 1.4482 -0.8188 7175TIP3 OH278098 2.014 10.909 11.896 0.6795 -0.5321 -0.2955 7175TIP3 H178099 2.086 10.894 11.836 0.8020 0.5207 -0.4281 7175TIP3 H278100 2.056 10.929 11.980 0.5293 -0.8009 -0.1540 7176TIP3 OH278101 1.963 4.724 10.651 -0.4984 0.1785 0.3131 7176TIP3 H178102 1.988 4.689 10.737 -1.1182 -0.1463 0.3649 7176TIP3 H278103 1.906 4.657 10.614 0.0043 0.1760 -0.4896 7177TIP3 OH278104 11.275 1.304 3.190 -0.8413 0.4199 -0.2206 7177TIP3 H178105 11.331 1.227 3.193 -0.6882 0.5034 -0.8239 7177TIP3 H278106 11.199 1.276 3.138 -1.2504 0.3798 0.3881 7178TIP3 OH278107 11.271 10.923 10.663 0.1471 -0.5749 -0.2317 7178TIP3 H178108 11.361 10.952 10.650 0.7079 -1.1964 1.9200 7178TIP3 H278109 11.261 10.915 10.758 -1.4785 -2.6489 -0.5035 7179TIP3 OH278110 6.293 7.025 1.092 -0.1086 0.1565 0.3162 7179TIP3 H178111 6.251 7.041 1.008 1.2759 1.2939 -0.2024 7179TIP3 H278112 6.220 7.013 1.153 -1.1425 -0.2676 -0.9480 7180TIP3 OH278113 0.143 6.851 8.530 -0.3700 0.3274 0.4375 7180TIP3 H178114 0.077 6.784 8.546 0.3510 -0.3211 0.8018 7180TIP3 H278115 0.226 6.808 8.549 0.1635 1.1259 0.0040 7181TIP3 OH278116 3.300 1.201 3.247 -0.2478 0.2738 -0.4932 7181TIP3 H178117 3.218 1.195 3.199 -0.1190 0.2834 -0.7193 7181TIP3 H278118 3.291 1.137 3.318 0.2131 -1.0076 -1.5306 7182TIP3 OH278119 9.194 5.086 1.281 0.6663 0.1659 -0.1566 7182TIP3 H178120 9.186 5.010 1.339 4.6485 -1.8247 -1.8026 7182TIP3 H278121 9.240 5.151 1.334 -0.2283 0.3577 0.4033 7183TIP3 OH278122 8.834 11.808 12.880 0.3148 -0.5037 -0.0127 7183TIP3 H178123 8.846 11.722 12.922 -1.8290 -1.4568 -1.2399 7183TIP3 H278124 8.923 11.833 12.852 1.3209 -1.2674 2.2332 7184TIP3 OH278125 7.067 7.528 8.542 -0.4022 -0.4403 0.5942 7184TIP3 H178126 7.040 7.575 8.622 -1.1762 0.7547 -0.3157 7184TIP3 H278127 6.988 7.527 8.488 0.6557 0.8638 -1.1111 7185TIP3 OH278128 11.046 0.678 9.950 0.2267 -0.3973 -0.1186 7185TIP3 H178129 11.073 0.586 9.949 0.5750 -0.2962 -0.9204 7185TIP3 H278130 10.967 0.680 9.895 0.3332 -0.1836 -0.2633 7186TIP3 OH278131 1.617 1.406 10.812 -0.4278 -0.8126 -0.0627 7186TIP3 H178132 1.567 1.383 10.733 -0.3827 0.1761 -0.3849 7186TIP3 H278133 1.570 1.361 10.883 -0.3864 -1.8329 -0.6538 7187TIP3 OH278134 6.888 6.761 4.397 -0.4545 0.2521 0.5283 7187TIP3 H178135 6.922 6.684 4.444 1.7695 0.8437 0.0179 7187TIP3 H278136 6.870 6.825 4.466 0.5287 0.2980 0.7517 7188TIP3 OH278137 1.146 9.809 3.614 0.3664 0.3073 0.2043 7188TIP3 H178138 1.101 9.809 3.698 -1.9643 1.5332 -0.9435 7188TIP3 H278139 1.076 9.800 3.549 2.2576 -4.3912 -1.6583 7189TIP3 OH278140 0.865 8.388 1.142 -0.0337 -0.3895 0.4109 7189TIP3 H178141 0.955 8.375 1.171 0.9043 3.2054 -0.4481 7189TIP3 H278142 0.826 8.445 1.208 0.0762 2.3955 -1.7291 7190TIP3 OH278143 10.603 11.641 11.483 -0.0174 0.8558 0.2375 7190TIP3 H178144 10.684 11.591 11.494 -1.7179 -2.4787 -1.1807 7190TIP3 H278145 10.556 11.631 11.566 -0.2539 0.2522 0.0347 7191TIP3 OH278146 7.152 3.268 4.877 -0.3199 0.1386 0.1913 7191TIP3 H178147 7.241 3.256 4.844 -1.4127 -2.2098 -2.3035 7191TIP3 H278148 7.153 3.226 4.963 0.5244 -1.7969 -0.7082 7192TIP3 OH278149 1.255 7.857 3.947 0.0779 -0.1182 -0.0395 7192TIP3 H178150 1.217 7.917 3.883 2.1129 2.8869 1.3230 7192TIP3 H278151 1.202 7.869 4.026 0.2298 -0.4615 0.1183 7193TIP3 OH278152 2.412 3.082 8.216 0.8716 -0.1045 0.1976 7193TIP3 H178153 2.335 3.051 8.169 0.5086 0.6272 0.3115 7193TIP3 H278154 2.424 3.172 8.187 0.8050 0.2690 1.2857 7194TIP3 OH278155 7.514 8.498 1.806 0.2173 -1.0660 0.0957 7194TIP3 H178156 7.553 8.580 1.835 1.6400 -1.2479 -1.1888 7194TIP3 H278157 7.452 8.475 1.876 -0.8310 1.4849 0.0946 7195TIP3 OH278158 9.478 0.297 1.375 -0.0526 0.2103 -0.1816 7195TIP3 H178159 9.475 0.309 1.280 0.1148 0.3591 -0.1689 7195TIP3 H278160 9.564 0.333 1.400 -0.3541 0.7411 0.1046 7196TIP3 OH278161 6.078 5.873 4.292 -0.1134 0.4147 -0.0696 7196TIP3 H178162 6.032 5.829 4.364 0.7815 -0.0731 0.2262 7196TIP3 H278163 6.165 5.892 4.328 -0.6106 2.9026 -0.0230 7197TIP3 OH278164 9.762 3.018 2.216 0.1050 -0.6394 0.0169 7197TIP3 H178165 9.800 2.975 2.139 -0.6572 -0.9434 -0.1915 7197TIP3 H278166 9.732 2.947 2.271 -1.7728 -0.3915 -0.6330 7198TIP3 OH278167 7.762 0.596 9.388 0.2366 0.5077 0.5162 7198TIP3 H178168 7.851 0.629 9.376 0.8965 -1.6216 -1.1997 7198TIP3 H278169 7.706 0.668 9.358 1.4567 1.2394 -0.1126 7199TIP3 OH278170 5.069 1.792 9.199 0.4930 -0.6114 -0.0819 7199TIP3 H178171 5.148 1.824 9.242 0.8588 -0.9534 -0.4890 7199TIP3 H278172 5.098 1.766 9.112 -0.5909 2.0432 -1.3676 7200TIP3 OH278173 6.119 0.693 0.823 0.2327 -0.3009 0.1277 7200TIP3 H178174 6.142 0.601 0.815 1.0029 -0.3557 2.4497 7200TIP3 H278175 6.181 0.739 0.766 0.4930 -1.1168 -0.2511 7201TIP3 OH278176 1.612 10.213 1.830 0.4070 -0.1094 -0.3782 7201TIP3 H178177 1.674 10.259 1.773 1.1128 -0.8561 -0.2387 7201TIP3 H278178 1.667 10.177 1.900 -0.3848 0.4397 0.5658 7202TIP3 OH278179 4.360 9.911 9.591 0.8082 0.1005 0.3042 7202TIP3 H178180 4.332 9.975 9.526 -1.1363 0.0678 1.0472 7202TIP3 H278181 4.342 9.826 9.550 0.2636 0.0763 0.5811 7203TIP3 OH278182 6.901 0.092 1.849 -0.5296 -0.2369 0.0601 7203TIP3 H178183 6.970 0.109 1.912 0.5841 -0.7935 -0.9567 7203TIP3 H278184 6.868 0.179 1.825 2.1962 0.3782 -1.9671 7204TIP3 OH278185 4.334 1.846 9.129 0.2416 -0.9639 -0.4879 7204TIP3 H178186 4.363 1.791 9.202 -0.1535 -0.8396 -0.2305 7204TIP3 H278187 4.244 1.870 9.152 -0.1068 -1.4268 -1.3133 7205TIP3 OH278188 0.656 0.107 9.173 0.4046 0.1514 0.0422 7205TIP3 H178189 0.626 0.158 9.248 0.2291 -0.4799 0.4137 7205TIP3 H278190 0.706 0.035 9.211 -1.1694 -1.1843 -0.3076 7206TIP3 OH278191 2.904 4.950 12.605 0.0992 -0.1723 -0.4791 7206TIP3 H178192 2.840 4.879 12.614 0.0103 -0.1903 -1.1962 7206TIP3 H278193 2.903 4.995 12.690 -2.2205 0.9693 -1.0434 7207TIP3 OH278194 0.943 6.971 2.938 -0.4192 0.8277 0.7717 7207TIP3 H178195 0.891 6.926 3.004 -0.3889 1.0758 0.9665 7207TIP3 H278196 1.033 6.966 2.970 -0.4498 1.2777 0.9450 7208TIP3 OH278197 10.509 8.970 9.113 -0.0856 0.4913 -0.0433 7208TIP3 H178198 10.586 8.917 9.094 0.4282 1.6753 -1.5377 7208TIP3 H278199 10.544 9.056 9.136 -0.9316 0.5619 1.1108 7209TIP3 OH278200 9.391 11.269 3.817 0.0262 -0.4559 0.1705 7209TIP3 H178201 9.362 11.180 3.838 -0.4824 -0.0809 1.0997 7209TIP3 H278202 9.377 11.319 3.897 1.3151 0.2329 -0.0069 7210TIP3 OH278203 4.516 11.797 2.769 0.0425 0.1074 0.2713 7210TIP3 H178204 4.424 11.819 2.785 -0.0239 0.0963 -0.0949 7210TIP3 H278205 4.519 11.702 2.769 -0.0685 0.0995 -0.3937 7211TIP3 OH278206 3.534 0.635 9.393 -0.0181 -0.3283 -0.3459 7211TIP3 H178207 3.478 0.695 9.444 -0.2417 0.8490 -1.9022 7211TIP3 H278208 3.497 0.548 9.411 -1.5675 0.2900 -0.3242 7212TIP3 OH278209 6.474 10.488 9.677 0.6967 -0.1304 -0.3676 7212TIP3 H178210 6.518 10.447 9.602 1.0993 -1.5227 0.5954 7212TIP3 H278211 6.539 10.485 9.747 0.4968 1.6007 -0.0558 7213TIP3 OH278212 9.950 10.531 1.103 -0.0665 0.0446 -0.4758 7213TIP3 H178213 9.964 10.448 1.057 -1.9672 -0.8669 0.4343 7213TIP3 H278214 9.879 10.573 1.054 1.0576 1.2922 -1.0816 7214TIP3 OH278215 9.211 3.825 0.583 -0.6078 0.0844 -0.0758 7214TIP3 H178216 9.187 3.847 0.674 1.7740 0.6927 0.4687 7214TIP3 H278217 9.301 3.857 0.574 -0.9165 0.3505 -2.7917 7215TIP3 OH278218 7.267 4.100 12.196 -0.6372 -0.3638 -0.2103 7215TIP3 H178219 7.328 4.044 12.245 -2.7137 -1.2043 1.5562 7215TIP3 H278220 7.273 4.185 12.239 -0.4968 -0.3701 -0.2175 7216TIP3 OH278221 7.672 3.590 10.333 -0.6514 -0.2791 -0.5108 7216TIP3 H178222 7.753 3.553 10.367 -0.7723 -1.4356 -1.4072 7216TIP3 H278223 7.604 3.527 10.357 -1.3248 0.7357 0.3327 7217TIP3 OH278224 0.176 1.237 1.411 0.5876 0.0191 -0.0700 7217TIP3 H178225 0.195 1.310 1.352 1.6519 1.1732 1.6059 7217TIP3 H278226 0.115 1.274 1.476 -0.0572 -1.0387 -0.0412 7218TIP3 OH278227 7.286 4.752 11.658 -0.1290 0.6702 0.5168 7218TIP3 H178228 7.271 4.660 11.680 2.9431 -0.2353 -0.5620 7218TIP3 H278229 7.267 4.800 11.738 2.3256 -1.4720 2.5627 7219TIP3 OH278230 11.830 9.442 0.640 0.1531 -0.3081 -0.1160 7219TIP3 H178231 11.751 9.466 0.688 0.3302 -1.6303 0.8880 7219TIP3 H278232 11.820 9.483 0.554 -0.4014 1.7293 0.8596 7220TIP3 OH278233 11.442 8.374 1.950 0.2809 0.0985 0.0745 7220TIP3 H178234 11.460 8.464 1.923 1.0255 0.2277 0.9467 7220TIP3 H278235 11.403 8.382 2.037 -0.5010 -0.3889 -0.2187 7221TIP3 OH278236 5.795 5.564 3.671 0.4929 -0.3131 0.1707 7221TIP3 H178237 5.710 5.581 3.710 0.1712 1.4857 -1.1925 7221TIP3 H278238 5.858 5.605 3.730 0.2329 0.1596 0.1222 7222TIP3 OH278239 7.347 2.666 11.233 -0.2198 0.8302 0.1076 7222TIP3 H178240 7.361 2.674 11.327 0.2956 1.8970 -0.0400 7222TIP3 H278241 7.348 2.757 11.201 -0.1148 0.4700 -0.9599 7223TIP3 OH278242 7.949 3.112 10.032 0.4534 -0.2267 -0.8244 7223TIP3 H178243 8.019 3.164 10.071 -1.1957 1.8529 -0.3954 7223TIP3 H278244 7.929 3.044 10.096 0.7964 0.3664 -0.0754 7224TIP3 OH278245 2.188 9.028 12.575 -0.6362 -0.0455 -0.3296 7224TIP3 H178246 2.114 9.004 12.520 0.5481 0.1898 -2.1246 7224TIP3 H278247 2.177 9.122 12.590 -0.4611 0.0870 -1.0015 7225TIP3 OH278248 4.204 0.149 0.611 -0.2772 0.5385 -0.2625 7225TIP3 H178249 4.278 0.097 0.580 -0.0923 0.9709 -0.5573 7225TIP3 H278250 4.137 0.084 0.634 -0.2912 0.1921 -1.2384 7226TIP3 OH278251 9.281 3.979 11.303 0.3378 -0.3523 0.2933 7226TIP3 H178252 9.336 3.981 11.225 -2.1657 1.9289 -1.6167 7226TIP3 H278253 9.329 4.031 11.367 0.8614 0.8461 -1.0169 7227TIP3 OH278254 7.411 0.032 11.833 -0.3128 -0.3628 -0.4029 7227TIP3 H178255 7.446 0.121 11.824 -0.0628 -0.5611 -1.5617 7227TIP3 H278256 7.397 0.021 11.927 2.1833 -0.0441 0.0768 7228TIP3 OH278257 6.153 3.505 12.878 -0.0417 0.3573 -0.1972 7228TIP3 H178258 6.118 3.482 12.964 1.0616 0.9971 0.4409 7228TIP3 H278259 6.216 3.436 12.857 -0.7996 -0.1629 -0.8132 7229TIP3 OH278260 10.091 3.731 3.858 0.2122 -0.2178 -0.2827 7229TIP3 H178261 10.107 3.651 3.808 1.4858 0.4462 -1.0086 7229TIP3 H278262 9.999 3.727 3.882 0.5095 -2.4466 0.7120 7230TIP3 OH278263 2.907 2.519 3.252 0.2833 0.1848 0.2369 7230TIP3 H178264 2.838 2.575 3.216 -0.6630 -1.2532 -0.2689 7230TIP3 H278265 2.938 2.468 3.177 1.0469 -0.0595 0.7064 7231TIP3 OH278266 11.448 11.843 1.662 -0.0913 -0.2205 -0.4009 7231TIP3 H178267 11.423 11.935 1.666 -1.4612 -0.5812 -0.4055 7231TIP3 H278268 11.474 11.821 1.751 1.1724 0.4000 -0.5895 7232TIP3 OH278269 7.778 5.376 8.487 0.3757 -0.0926 -0.2130 7232TIP3 H178270 7.864 5.416 8.490 0.3675 -0.1178 0.3583 7232TIP3 H278271 7.764 5.340 8.575 -0.5044 0.5257 -0.0881 7233TIP3 OH278272 10.393 2.136 1.151 -0.2145 -0.5929 -0.1012 7233TIP3 H178273 10.365 2.085 1.227 1.0004 -1.1085 0.0213 7233TIP3 H278274 10.487 2.118 1.143 -0.2252 -0.1857 -1.4406 7234TIP3 OH278275 5.858 11.337 1.673 -0.3572 0.5002 0.1355 7234TIP3 H178276 5.828 11.250 1.648 -1.6723 0.2152 2.4335 7234TIP3 H278277 5.794 11.396 1.633 0.0699 0.3748 -0.7513 7235TIP3 OH278278 8.607 8.302 3.511 0.2368 -0.0287 0.4439 7235TIP3 H178279 8.564 8.234 3.565 -0.9618 -0.2921 -0.7922 7235TIP3 H278280 8.536 8.342 3.462 1.4174 -0.6730 -1.9243 7236TIP3 OH278281 10.302 4.116 10.596 -0.0209 -0.3800 0.1100 7236TIP3 H178282 10.361 4.044 10.613 -0.0255 -0.4650 -0.2273 7236TIP3 H278283 10.218 4.074 10.576 -0.1070 -0.2708 0.2342 7237TIP3 OH278284 9.198 4.326 9.885 0.1632 -0.7027 -0.6734 7237TIP3 H178285 9.155 4.410 9.906 0.4263 -0.4568 -1.0954 7237TIP3 H278286 9.191 4.320 9.789 -0.7353 -1.6445 -0.5651 7238TIP3 OH278287 7.241 10.115 3.597 0.2424 0.2522 -0.6318 7238TIP3 H178288 7.222 10.209 3.601 1.0752 0.3974 1.1012 7238TIP3 H278289 7.332 10.110 3.569 -0.3283 -0.1596 -2.5567 7239TIP3 OH278290 10.574 0.637 11.456 -0.6555 0.0395 0.0536 7239TIP3 H178291 10.531 0.709 11.502 -1.2429 -1.8687 2.6690 7239TIP3 H278292 10.538 0.642 11.367 -1.3887 2.3500 0.3915 7240TIP3 OH278293 6.411 2.389 11.555 0.0231 -0.1885 0.2689 7240TIP3 H178294 6.317 2.405 11.556 -0.0853 -0.4735 -1.7272 7240TIP3 H278295 6.419 2.294 11.557 0.2811 -0.1627 0.5518 7241TIP3 OH278296 5.241 9.650 2.146 -0.0511 -0.3343 -0.1994 7241TIP3 H178297 5.322 9.697 2.124 -0.3745 0.7894 0.9013 7241TIP3 H278298 5.179 9.720 2.168 -1.9329 -1.0113 -2.8189 7242TIP3 OH278299 6.287 5.402 9.679 -0.2543 0.3023 0.2447 7242TIP3 H178300 6.327 5.406 9.766 -0.8606 -0.0389 0.5513 7242TIP3 H278301 6.360 5.387 9.620 0.7136 4.1268 0.2165 7243TIP3 OH278302 3.841 5.850 9.975 0.4894 -0.8177 -0.2253 7243TIP3 H178303 3.839 5.909 10.051 1.4843 0.1414 -0.9091 7243TIP3 H278304 3.767 5.791 9.988 -0.2905 0.3311 0.6939 7244TIP3 OH278305 0.049 4.019 1.592 -0.2455 -0.0170 -0.2898 7244TIP3 H178306 0.079 4.052 1.508 -0.0430 1.0411 0.1781 7244TIP3 H278307 0.119 3.961 1.622 -1.2873 -2.1859 -1.8286 7245TIP3 OH278308 7.804 1.582 1.199 -0.5215 0.2303 0.0888 7245TIP3 H178309 7.739 1.615 1.138 -0.7310 2.0025 1.2235 7245TIP3 H278310 7.841 1.505 1.155 -0.6056 1.4788 -2.2798 7246TIP3 OH278311 4.308 4.985 12.658 -0.2760 -0.3231 -0.1944 7246TIP3 H178312 4.349 4.983 12.745 0.2149 -2.5200 -0.4306 7246TIP3 H278313 4.319 5.075 12.629 2.5449 -0.3117 0.6359 7247TIP3 OH278314 4.711 6.758 3.670 0.3311 -0.7621 0.3292 7247TIP3 H178315 4.672 6.834 3.628 -0.0730 -1.8044 -1.2667 7247TIP3 H278316 4.639 6.717 3.718 0.6916 0.1776 1.7285 7248TIP3 OH278317 8.582 11.780 3.342 -0.0040 -0.3578 0.0825 7248TIP3 H178318 8.584 11.874 3.359 4.1364 -0.5049 1.8312 7248TIP3 H278319 8.634 11.768 3.263 -1.3770 -1.1667 -0.7408 7249TIP3 OH278320 3.550 2.179 12.804 -0.1424 0.1861 0.5681 7249TIP3 H178321 3.521 2.230 12.879 -3.0760 -0.5280 0.0260 7249TIP3 H278322 3.536 2.237 12.729 0.0947 -0.1046 0.2958 7250TIP3 OH278323 6.551 10.755 9.790 0.2549 0.0183 -0.3465 7250TIP3 H178324 6.643 10.739 9.812 -0.0140 0.2888 1.0348 7250TIP3 H278325 6.502 10.713 9.860 -0.6521 0.6702 -0.5798 7251TIP3 OH278326 6.756 5.804 3.265 -0.1048 0.3361 0.0535 7251TIP3 H178327 6.702 5.746 3.212 -1.0821 1.8515 -0.6346 7251TIP3 H278328 6.812 5.744 3.315 -0.6408 -1.1780 -1.0894 7252TIP3 OH278329 8.873 11.586 12.294 0.1448 -0.0889 -0.1878 7252TIP3 H178330 8.856 11.501 12.335 1.9130 -0.2256 0.3033 7252TIP3 H278331 8.817 11.585 12.215 1.6590 -2.6153 -1.3622 7253TIP3 OH278332 11.247 9.788 3.903 -0.2042 -0.2789 0.4639 7253TIP3 H178333 11.197 9.854 3.855 -0.2616 -0.4405 0.3024 7253TIP3 H278334 11.237 9.813 3.995 2.0764 1.6012 0.2931 7254TIP3 OH278335 6.349 9.116 4.691 0.1574 -0.0152 0.4086 7254TIP3 H178336 6.444 9.105 4.693 0.0365 -1.1462 0.8576 7254TIP3 H278337 6.332 9.165 4.611 1.0570 -0.4172 -0.0455 7255TIP3 OH278338 2.826 4.961 2.773 -0.2149 0.0287 -0.0241 7255TIP3 H178339 2.808 5.047 2.736 -0.8706 -0.1319 -0.0950 7255TIP3 H278340 2.739 4.922 2.785 0.0745 -2.2977 -3.9149 7256TIP3 OH278341 3.534 9.747 8.369 -0.2452 0.2149 0.3431 7256TIP3 H178342 3.576 9.710 8.447 0.9864 -0.2107 -0.4850 7256TIP3 H278343 3.490 9.674 8.327 0.0209 0.2161 0.0602 7257TIP3 OH278344 10.780 10.398 0.048 0.3369 0.2225 -0.0997 7257TIP3 H178345 10.687 10.412 0.035 0.2433 -0.3169 -0.0486 7257TIP3 H278346 10.821 10.433 -0.031 0.0516 0.0449 -0.3281 7258TIP3 OH278347 9.700 5.728 10.802 0.2679 -0.7716 0.0812 7258TIP3 H178348 9.783 5.704 10.844 0.8813 -0.5704 -0.9835 7258TIP3 H278349 9.656 5.644 10.788 1.2846 -1.1117 -1.3272 7259TIP3 OH278350 10.952 11.082 1.412 -0.1948 0.3778 0.1278 7259TIP3 H178351 10.951 11.011 1.347 0.4686 -0.2645 0.8044 7259TIP3 H278352 10.877 11.137 1.388 -0.3362 -0.1911 -0.8005 7260TIP3 OH278353 1.637 1.373 9.760 -0.3386 0.3916 -0.0997 7260TIP3 H178354 1.583 1.302 9.794 -0.5694 0.2297 -0.7900 7260TIP3 H278355 1.644 1.355 9.666 2.1952 -0.4575 0.1661 7261TIP3 OH278356 0.797 4.128 12.157 -0.0430 0.5710 -0.4691 7261TIP3 H178357 0.719 4.171 12.121 -0.7357 0.4408 0.8237 7261TIP3 H278358 0.807 4.049 12.103 -1.3134 0.1584 -0.1381 7262TIP3 OH278359 4.209 8.024 11.667 0.2064 -0.4532 -0.0676 7262TIP3 H178360 4.212 7.947 11.611 1.1185 0.4382 -1.3148 7262TIP3 H278361 4.301 8.050 11.677 -0.0851 0.4728 0.3332 7263TIP3 OH278362 -0.001 6.639 2.382 -0.4221 0.5181 0.1843 7263TIP3 H178363 0.045 6.701 2.325 -1.9321 1.6820 0.1686 7263TIP3 H278364 0.050 6.558 2.376 -1.3991 -0.0414 -4.2229 7264TIP3 OH278365 0.886 0.258 1.792 -0.3337 -0.1269 -0.4142 7264TIP3 H178366 0.833 0.338 1.795 -1.2059 -0.7230 0.5906 7264TIP3 H278367 0.877 0.228 1.701 -2.1096 -0.4527 -0.1741 7265TIP3 OH278368 9.634 0.264 9.778 -0.4132 -0.0940 0.1852 7265TIP3 H178369 9.635 0.359 9.788 0.7144 -0.1176 0.3758 7265TIP3 H278370 9.575 0.233 9.847 -0.0972 0.4066 0.6819 7266TIP3 OH278371 2.337 11.413 8.951 0.1647 -0.1717 0.1017 7266TIP3 H178372 2.266 11.395 9.012 -0.5137 -1.3790 -0.9865 7266TIP3 H278373 2.404 11.349 8.973 0.2363 -0.1028 0.0834 7267TIP3 OH278374 4.007 3.387 4.057 0.7920 -0.6116 0.1643 7267TIP3 H178375 3.966 3.365 4.140 1.2342 -0.4222 0.4379 7267TIP3 H278376 3.936 3.418 4.002 0.3562 -1.5380 0.1853 7268TIP3 OH278377 3.559 1.957 1.765 0.2297 -0.1711 -0.5719 7268TIP3 H178378 3.571 1.967 1.671 1.1813 0.4739 -0.3921 7268TIP3 H278379 3.471 1.992 1.782 -1.4822 -3.4500 -1.6822 7269TIP3 OH278380 2.034 5.694 11.152 0.4273 0.7335 -0.2396 7269TIP3 H178381 2.034 5.633 11.226 -2.8596 2.6141 1.5645 7269TIP3 H278382 2.018 5.640 11.075 -1.6968 -0.8449 1.2100 7270TIP3 OH278383 0.751 9.218 11.680 -0.3252 -0.1990 0.2838 7270TIP3 H178384 0.768 9.291 11.739 -1.2355 1.9728 -1.9491 7270TIP3 H278385 0.837 9.182 11.661 0.3884 1.6156 -0.0932 7271TIP3 OH278386 6.266 4.138 12.293 0.3167 -0.2843 -0.5883 7271TIP3 H178387 6.216 4.057 12.298 2.5922 -1.7247 -0.1224 7271TIP3 H278388 6.288 4.147 12.201 1.0960 -0.8909 -0.4736 7272TIP3 OH278389 10.767 10.422 2.901 -0.0442 0.3207 -0.1245 7272TIP3 H178390 10.861 10.418 2.922 0.1459 0.2584 -0.9578 7272TIP3 H278391 10.726 10.364 2.965 0.7852 -1.7938 -1.3853 7273TIP3 OH278392 7.278 3.371 0.867 -0.3864 0.5505 0.0743 7273TIP3 H178393 7.258 3.279 0.882 -1.8486 1.0764 1.8011 7273TIP3 H278394 7.204 3.404 0.816 -0.6734 1.0755 0.8001 7274TIP3 OH278395 6.210 9.487 10.151 0.1537 0.1084 -0.1228 7274TIP3 H178396 6.287 9.539 10.128 2.5808 -2.2764 1.8392 7274TIP3 H278397 6.208 9.416 10.086 -0.6353 0.3417 -0.3666 7275TIP3 OH278398 2.555 0.196 1.674 0.0700 0.3347 0.1637 7275TIP3 H178399 2.460 0.195 1.668 0.1215 0.3591 -0.8261 7275TIP3 H278400 2.585 0.147 1.597 0.8514 -0.0124 0.6713 7276TIP3 OH278401 9.664 6.495 12.734 0.0125 0.0058 0.0127 7276TIP3 H178402 9.611 6.485 12.655 -0.0865 1.9021 -0.1935 7276TIP3 H278403 9.743 6.540 12.705 -0.4370 1.6176 1.1037 7277TIP3 OH278404 11.500 0.259 1.510 0.4528 0.4883 -0.2863 7277TIP3 H178405 11.430 0.289 1.569 -0.2625 1.4419 -1.5694 7277TIP3 H278406 11.493 0.316 1.434 2.5762 0.5076 -0.5156 7278TIP3 OH278407 9.675 4.712 2.986 0.0344 -0.1202 -0.0302 7278TIP3 H178408 9.694 4.796 3.027 -0.4585 -0.0327 0.0297 7278TIP3 H278409 9.590 4.687 3.022 -0.5417 0.0934 -1.2014 7279TIP3 OH278410 5.535 5.004 10.475 0.1094 0.1189 -0.3876 7279TIP3 H178411 5.442 5.026 10.479 -0.6449 -1.7455 -3.5850 7279TIP3 H278412 5.573 5.073 10.420 0.8925 1.3409 1.5766 7280TIP3 OH278413 11.147 0.189 1.674 -0.9167 0.0784 0.3010 7280TIP3 H178414 11.191 0.271 1.653 -0.3465 0.0652 1.3932 7280TIP3 H278415 11.134 0.146 1.589 0.4158 0.4645 -0.1130 7281TIP3 OH278416 11.717 0.407 4.287 -0.6467 -0.2389 -0.8686 7281TIP3 H178417 11.760 0.479 4.332 1.1982 1.0721 -4.3379 7281TIP3 H278418 11.784 0.338 4.282 -0.3361 0.1317 -2.5456 7282TIP3 OH278419 1.118 6.431 10.361 0.7275 0.2470 -0.6803 7282TIP3 H178420 1.161 6.400 10.281 1.8909 0.8411 -0.3168 7282TIP3 H278421 1.164 6.512 10.382 0.1235 0.3364 0.3419 7283TIP3 OH278422 7.291 8.159 9.783 -0.3475 0.1884 0.1508 7283TIP3 H178423 7.243 8.076 9.784 0.1118 -0.0914 -0.2524 7283TIP3 H278424 7.368 8.143 9.839 0.1185 0.0985 -0.5008 7284TIP3 OH278425 10.128 6.531 4.552 -0.4034 0.1034 0.4204 7284TIP3 H178426 10.038 6.550 4.525 0.2381 -0.0439 -2.1796 7284TIP3 H278427 10.124 6.443 4.589 -1.3918 0.2267 0.6220 7285TIP3 OH278428 2.442 9.909 9.668 -0.0535 0.3157 0.9848 7285TIP3 H178429 2.512 9.844 9.665 -0.6678 -0.3355 0.0753 7285TIP3 H278430 2.429 9.935 9.577 -2.1384 -0.8788 0.8651 7286TIP3 OH278431 11.774 11.329 3.387 -0.4249 0.3627 0.1823 7286TIP3 H178432 11.689 11.355 3.352 0.4849 1.6506 -1.1661 7286TIP3 H278433 11.805 11.405 3.436 0.6621 0.5335 -0.7293 7287TIP3 OH278434 2.715 8.722 11.008 0.0686 -0.5569 -0.0972 7287TIP3 H178435 2.632 8.717 10.961 -0.2128 -0.2621 0.3577 7287TIP3 H278436 2.692 8.705 11.099 0.6395 -1.3227 -0.0873 7288TIP3 OH278437 9.804 1.180 3.524 0.7851 0.4174 0.1916 7288TIP3 H178438 9.798 1.092 3.488 0.4589 0.2940 0.5395 7288TIP3 H278439 9.741 1.231 3.474 0.1380 0.1846 0.7597 7289TIP3 OH278440 9.727 10.275 8.671 0.5633 -0.1173 0.5525 7289TIP3 H178441 9.702 10.328 8.595 0.5562 1.8030 1.8280 7289TIP3 H278442 9.761 10.195 8.634 -0.7331 0.1809 -1.4523 7290TIP3 OH278443 1.909 3.428 4.054 0.5368 -0.2167 -0.1064 7290TIP3 H178444 1.827 3.380 4.063 0.4607 -0.1903 -0.6339 7290TIP3 H278445 1.884 3.520 4.063 0.7703 -0.2709 1.5567 7291TIP3 OH278446 2.288 3.350 11.860 0.5980 -0.0326 0.3240 7291TIP3 H178447 2.252 3.265 11.837 -1.1200 0.3353 1.4551 7291TIP3 H278448 2.213 3.408 11.864 1.6008 1.3022 0.6560 7292TIP3 OH278449 5.116 10.014 2.449 0.4932 0.0330 -0.4446 7292TIP3 H178450 5.046 9.977 2.503 0.2849 1.0600 0.0070 7292TIP3 H278451 5.196 9.991 2.496 0.2810 1.4634 0.6820 7293TIP3 OH278452 0.279 2.529 11.636 -0.5555 0.1166 0.2787 7293TIP3 H178453 0.247 2.440 11.655 0.8097 -0.4313 0.1542 7293TIP3 H278454 0.331 2.518 11.556 1.2844 0.6127 1.3513 7294TIP3 OH278455 11.766 0.070 4.266 -0.1940 0.3652 0.4466 7294TIP3 H178456 11.823 0.052 4.191 -1.2774 -0.4671 -0.2192 7294TIP3 H278457 11.781 -0.003 4.326 -1.2689 -0.4005 -0.1890 7295TIP3 OH278458 7.321 6.699 0.595 -0.1716 -0.6879 -0.1956 7295TIP3 H178459 7.398 6.749 0.567 -0.8104 -0.0090 -0.7694 7295TIP3 H278460 7.332 6.613 0.555 -0.2265 -0.2599 -1.1517 7296TIP3 OH278461 7.012 0.126 2.638 0.1705 -0.0834 -0.0397 7296TIP3 H178462 7.024 0.175 2.720 -0.7925 -0.1867 0.1729 7296TIP3 H278463 7.047 0.184 2.570 1.2169 -0.1008 0.4576 7297TIP3 OH278464 6.802 6.288 8.893 0.0602 -0.0727 0.2524 7297TIP3 H178465 6.890 6.289 8.855 0.2444 2.1077 0.6249 7297TIP3 H278466 6.761 6.210 8.855 3.0719 -2.9682 2.3678 7298TIP3 OH278467 0.076 9.871 1.577 0.4671 0.0276 0.4898 7298TIP3 H178468 0.116 9.957 1.593 -1.3345 1.0024 0.0256 7298TIP3 H278469 0.053 9.839 1.664 -0.5475 0.8943 0.5596 7299TIP3 OH278470 6.336 2.864 9.246 -0.2822 -0.2502 0.2911 7299TIP3 H178471 6.368 2.780 9.279 0.8957 0.5609 1.3533 7299TIP3 H278472 6.288 2.902 9.320 0.7170 0.7581 0.4542 7300TIP3 OH278473 11.575 6.125 8.974 0.0868 -0.7156 0.3460 7300TIP3 H178474 11.651 6.151 9.026 0.8015 0.7973 -1.3368 7300TIP3 H278475 11.602 6.044 8.930 -0.0184 -1.2499 1.2502 7301TIP3 OH278476 10.914 1.223 2.189 -0.4521 -0.2223 0.1209 7301TIP3 H178477 10.854 1.168 2.138 -0.6360 0.2047 -0.1292 7301TIP3 H278478 10.889 1.312 2.167 -1.4012 0.0099 1.9340 7302TIP3 OH278479 8.411 5.555 0.757 0.5438 -0.3382 -0.0362 7302TIP3 H178480 8.331 5.503 0.757 -1.1994 2.0797 -1.7183 7302TIP3 H278481 8.482 5.492 0.766 -1.4942 -2.6827 0.5325 7303TIP3 OH278482 11.759 2.210 4.124 0.1050 0.0059 0.1268 7303TIP3 H178483 11.702 2.243 4.194 -0.7091 -1.2623 0.0930 7303TIP3 H278484 11.698 2.182 4.056 0.7892 -0.9726 -0.1001 7304TIP3 OH278485 9.709 2.401 8.457 0.4896 0.0987 0.2756 7304TIP3 H178486 9.647 2.453 8.508 0.8998 3.9525 -2.7387 7304TIP3 H278487 9.790 2.451 8.459 1.1329 -0.6844 -2.2791 7305TIP3 OH278488 5.582 8.569 9.872 -0.1562 -0.3218 0.1172 7305TIP3 H178489 5.663 8.549 9.919 -0.2794 0.2321 0.5810 7305TIP3 H278490 5.514 8.563 9.939 -0.7709 -2.5635 -0.6120 7306TIP3 OH278491 11.276 5.797 3.999 0.5765 0.0651 0.7959 7306TIP3 H178492 11.183 5.818 4.008 0.3209 -1.3703 2.0046 7306TIP3 H278493 11.318 5.840 4.074 1.3985 2.9704 -1.1623 7307TIP3 OH278494 6.185 3.713 10.176 -0.3078 -0.6344 0.7916 7307TIP3 H178495 6.245 3.785 10.155 1.1639 -1.9775 0.1485 7307TIP3 H278496 6.152 3.734 10.264 -1.6255 1.8757 -0.2051 7308TIP3 OH278497 6.656 4.470 10.323 -0.7357 0.3590 0.0226 7308TIP3 H178498 6.641 4.544 10.265 -3.4222 0.6006 0.9030 7308TIP3 H278499 6.681 4.510 10.407 2.4003 0.0323 -0.6139 7309TIP3 OH278500 6.664 4.836 1.561 -0.3815 0.0292 -0.0296 7309TIP3 H178501 6.591 4.781 1.592 -0.6601 0.5224 0.2114 7309TIP3 H278502 6.621 4.917 1.531 0.0005 0.0203 -0.6063 7310TIP3 OH278503 10.215 1.153 9.923 0.0411 0.2055 0.7892 7310TIP3 H178504 10.264 1.078 9.889 -1.2365 -0.8169 1.1095 7310TIP3 H278505 10.131 1.116 9.950 -0.5298 1.7262 1.1848 7311TIP3 OH278506 9.795 1.293 9.441 -0.1938 0.1499 0.2049 7311TIP3 H178507 9.715 1.267 9.395 0.1399 -0.4465 -0.0453 7311TIP3 H278508 9.779 1.384 9.466 -1.1494 -0.1189 0.6084 7312TIP3 OH278509 5.751 11.318 2.793 -0.0346 -0.1496 -0.0339 7312TIP3 H178510 5.754 11.411 2.817 0.6765 -0.3983 0.9056 7312TIP3 H278511 5.796 11.273 2.865 1.4796 -1.0197 -1.4486 7313TIP3 OH278512 1.736 9.224 2.171 -0.2235 0.4351 0.0154 7313TIP3 H178513 1.668 9.266 2.224 1.0096 0.7347 1.4456 7313TIP3 H278514 1.688 9.176 2.104 -1.8913 -0.1229 1.5248 7314TIP3 OH278515 5.629 7.194 10.701 -0.0102 -0.0444 0.0014 7314TIP3 H178516 5.648 7.184 10.607 -0.9338 1.5746 -0.3871 7314TIP3 H278517 5.669 7.277 10.725 -1.5231 0.5741 0.5213 7315TIP3 OH278518 1.574 1.239 12.217 -0.5873 0.1696 -0.4209 7315TIP3 H178519 1.524 1.157 12.228 -2.4137 1.2404 -0.3361 7315TIP3 H278520 1.570 1.280 12.304 1.0019 0.0065 -0.2495 7316TIP3 OH278521 1.466 2.957 2.306 0.1946 -0.3091 -0.2686 7316TIP3 H178522 1.388 2.999 2.272 0.8518 1.9614 0.7964 7316TIP3 H278523 1.444 2.935 2.397 0.9520 0.9831 0.2620 7317TIP3 OH278524 6.007 3.360 2.678 -0.1115 0.6133 0.3781 7317TIP3 H178525 6.098 3.386 2.661 0.6052 -1.1340 1.2966 7317TIP3 H278526 6.012 3.306 2.757 -2.0265 0.8516 0.6922 7318TIP3 OH278527 2.642 10.705 4.464 0.4375 -0.4871 -0.1226 7318TIP3 H178528 2.586 10.765 4.414 0.4275 -1.1998 -0.9904 7318TIP3 H278529 2.583 10.664 4.527 0.3839 0.1828 0.2783 7319TIP3 OH278530 7.414 1.297 12.783 -0.0484 0.7000 -0.3498 7319TIP3 H178531 7.356 1.347 12.841 -0.6586 0.0975 -0.4182 7319TIP3 H278532 7.433 1.217 12.832 1.8217 1.4467 0.2257 7320TIP3 OH278533 11.570 8.557 3.682 -0.5434 -0.1762 0.1744 7320TIP3 H178534 11.582 8.589 3.771 3.4008 -0.5706 -0.0299 7320TIP3 H278535 11.506 8.486 3.690 -0.6585 0.1353 2.5855 7321TIP3 OH278536 9.254 9.907 0.441 0.0676 -0.3462 0.0256 7321TIP3 H178537 9.246 9.925 0.534 1.2384 1.2467 -0.1450 7321TIP3 H278538 9.187 9.840 0.423 -1.2151 0.4388 1.6880 7322TIP3 OH278539 10.724 10.492 4.442 0.0280 -0.1443 -0.1179 7322TIP3 H178540 10.815 10.466 4.428 0.0214 -0.5567 0.5394 7322TIP3 H278541 10.677 10.408 4.449 -0.1203 0.0406 1.2918 7323TIP3 OH278542 8.467 2.077 12.279 0.4079 0.3451 0.7773 7323TIP3 H178543 8.451 2.033 12.363 -0.0404 -1.6858 -0.3069 7323TIP3 H278544 8.562 2.073 12.268 0.2430 -3.8177 -0.9183 7324TIP3 OH278545 7.264 11.390 9.850 -0.0063 0.0202 0.0821 7324TIP3 H178546 7.287 11.347 9.767 1.2412 -0.5584 0.7132 7324TIP3 H278547 7.233 11.477 9.824 -0.1987 -0.3634 -1.0289 7325TIP3 OH278548 9.791 6.667 2.713 -0.2024 0.0191 0.0940 7325TIP3 H178549 9.806 6.653 2.806 -0.6054 -0.2695 0.1152 7325TIP3 H278550 9.875 6.648 2.671 0.4369 1.6258 0.5421 7326TIP3 OH278551 9.607 11.262 2.173 0.0730 0.1597 -0.5132 7326TIP3 H178552 9.651 11.188 2.216 0.4798 0.1009 -1.0247 7326TIP3 H278553 9.559 11.222 2.101 -0.3042 0.3083 -0.3488 7327TIP3 OH278554 5.066 5.353 10.981 -0.4410 -0.0123 -0.8810 7327TIP3 H178555 5.060 5.446 10.961 -0.7283 0.2459 0.3042 7327TIP3 H278556 5.065 5.309 10.896 2.6295 1.1688 -1.6389 7328TIP3 OH278557 4.656 9.436 10.010 0.5165 -0.6957 0.1605 7328TIP3 H178558 4.726 9.471 9.956 0.1182 0.3359 0.2847 7328TIP3 H278559 4.576 9.456 9.961 0.2987 -1.8612 0.0186 7329TIP3 OH278560 10.694 4.257 4.048 -0.1796 0.5258 -0.5905 7329TIP3 H178561 10.776 4.297 4.079 0.1986 -0.8140 0.2087 7329TIP3 H278562 10.719 4.209 3.970 -0.4300 0.9699 -0.9508 7330TIP3 OH278563 5.873 2.200 9.400 -0.3601 0.5878 -0.1282 7330TIP3 H178564 5.901 2.115 9.366 -0.1574 0.7988 -0.4893 7330TIP3 H278565 5.848 2.182 9.491 -1.1963 -0.0447 -0.4643 7331TIP3 OH278566 6.012 11.655 4.637 0.2556 -0.2212 0.2716 7331TIP3 H178567 6.000 11.592 4.708 -0.3750 -0.3335 0.0693 7331TIP3 H278568 6.010 11.741 4.681 -0.4766 -0.2736 0.3515 7332TIP3 OH278569 3.613 2.466 11.702 0.3762 -0.0892 0.5253 7332TIP3 H178570 3.551 2.415 11.650 0.2961 -0.9023 1.3761 7332TIP3 H278571 3.579 2.555 11.700 0.5212 -0.0403 -0.9981 7333TIP3 OH278572 1.426 7.897 12.516 -0.1069 -0.0676 -0.0221 7333TIP3 H178573 1.354 7.901 12.453 0.8009 -0.4079 -1.1163 7333TIP3 H278574 1.491 7.840 12.475 0.8877 0.4035 0.8385 7334TIP3 OH278575 5.399 4.188 12.057 -0.3727 -0.3052 0.3748 7334TIP3 H178576 5.386 4.283 12.051 0.0182 -0.2969 -0.4530 7334TIP3 H278577 5.313 4.154 12.082 -0.7646 0.1894 -0.2674 7335TIP3 OH278578 9.585 7.982 4.801 0.2681 0.3068 -0.0567 7335TIP3 H178579 9.529 7.905 4.813 -1.2484 1.4511 0.5241 7335TIP3 H278580 9.673 7.946 4.794 -0.0019 -1.3471 3.0619 7336TIP3 OH278581 0.095 4.014 8.966 0.2535 0.1581 -0.2892 7336TIP3 H178582 0.063 3.926 8.988 0.9560 0.1308 0.6351 7336TIP3 H278583 0.015 4.065 8.952 -0.1798 -0.3703 0.2068 7337TIP3 OH278584 9.064 7.287 3.648 -0.1101 0.5652 -0.1635 7337TIP3 H178585 9.031 7.331 3.569 0.5617 4.4115 1.4709 7337TIP3 H278586 9.002 7.311 3.717 0.7619 -0.4715 1.0301 7338TIP3 OH278587 1.207 8.857 2.586 -0.0220 -0.2291 0.6927 7338TIP3 H178588 1.254 8.933 2.620 -0.6712 0.4338 0.1573 7338TIP3 H278589 1.115 8.872 2.610 0.0430 -1.6073 1.9155 7339TIP3 OH278590 1.428 0.840 0.958 -0.4863 -0.3625 -0.5705 7339TIP3 H178591 1.448 0.855 1.051 0.5583 -1.4530 -0.5966 7339TIP3 H278592 1.378 0.917 0.932 -0.9767 -0.1275 0.9468 7340TIP3 OH278593 1.103 11.880 11.270 -0.5011 -0.6096 0.0724 7340TIP3 H178594 1.144 11.804 11.311 0.1195 0.6005 1.8263 7340TIP3 H278595 1.134 11.878 11.179 -2.1090 -3.5266 -0.5571 7341TIP3 OH278596 8.161 10.005 3.115 0.3803 -0.3095 -0.5331 7341TIP3 H178597 8.215 10.015 3.037 3.5355 1.5170 1.6458 7341TIP3 H278598 8.177 10.085 3.165 -3.2055 -0.3983 1.0771 7342TIP3 OH278599 1.034 10.186 9.183 -0.2075 0.4729 0.0515 7342TIP3 H178600 0.960 10.245 9.172 -0.0764 1.1652 2.3455 7342TIP3 H278601 0.995 10.104 9.213 -0.1834 0.3070 -0.3787 7343TIP3 OH278602 2.120 1.707 10.893 -0.0341 -0.0795 0.1553 7343TIP3 H178603 2.166 1.624 10.879 0.2955 0.0018 0.7394 7343TIP3 H278604 2.032 1.681 10.921 0.0104 -0.2324 0.1546 7344TIP3 OH278605 10.499 4.617 2.977 -0.4963 0.0790 0.4385 7344TIP3 H178606 10.593 4.628 2.963 -1.0046 2.8389 -1.5838 7344TIP3 H278607 10.475 4.689 3.036 -1.6174 0.7611 -0.7863 7345TIP3 OH278608 8.351 1.843 8.234 -0.3032 -0.2816 0.4903 7345TIP3 H178609 8.324 1.927 8.273 -1.0356 0.4509 -1.4790 7345TIP3 H278610 8.337 1.855 8.140 1.8421 -1.7931 -0.0938 7346TIP3 OH278611 1.694 9.098 1.882 0.4345 -0.3385 0.0936 7346TIP3 H178612 1.648 9.081 1.800 -0.7786 0.1592 0.6352 7346TIP3 H278613 1.760 9.030 1.888 -0.5019 -1.3285 -0.5496 7347TIP3 OH278614 6.257 2.204 10.901 -0.0638 0.1830 -0.1602 7347TIP3 H178615 6.347 2.182 10.925 -0.4817 -1.3976 0.0236 7347TIP3 H278616 6.214 2.120 10.887 -1.1584 0.9489 -1.6140 7348TIP3 OH278617 0.157 5.400 3.908 0.3778 -0.4407 0.0340 7348TIP3 H178618 0.104 5.407 3.987 -0.8759 1.5770 -0.9063 7348TIP3 H278619 0.140 5.312 3.875 1.0037 -1.3606 1.9969 7349TIP3 OH278620 10.773 5.054 12.881 -0.3249 0.3701 0.1999 7349TIP3 H178621 10.778 4.974 12.933 1.1281 -0.3872 -1.0174 7349TIP3 H278622 10.809 5.122 12.939 -1.9940 0.2956 1.4077 7350TIP3 OH278623 0.300 5.552 12.497 0.1385 0.2231 0.1848 7350TIP3 H178624 0.245 5.630 12.508 -0.8550 -0.0021 -2.4090 7350TIP3 H278625 0.289 5.528 12.405 3.1810 -0.9555 0.0077 7351TIP3 OH278626 11.332 0.748 9.822 -0.0277 0.4958 -0.1959 7351TIP3 H178627 11.250 0.737 9.870 0.5650 1.6157 1.1676 7351TIP3 H278628 11.375 0.822 9.865 1.5425 0.1575 -1.0910 7352TIP3 OH278629 1.686 5.076 2.570 0.4160 -0.6208 -0.1113 7352TIP3 H178630 1.598 5.100 2.542 0.7202 1.4683 0.5919 7352TIP3 H278631 1.673 5.034 2.655 0.0972 -0.2750 0.0154 7353TIP3 OH278632 11.138 4.590 9.993 0.5313 0.2503 0.1264 7353TIP3 H178633 11.102 4.501 9.997 1.0261 0.0946 2.0853 7353TIP3 H278634 11.176 4.604 10.080 0.5541 2.3481 -0.1761 7354TIP3 OH278635 9.224 2.148 10.099 0.1175 -0.0763 0.5663 7354TIP3 H178636 9.250 2.171 10.010 -1.5962 2.2983 0.5711 7354TIP3 H278637 9.223 2.232 10.146 -2.1432 -0.7732 1.9296 7355TIP3 OH278638 4.996 9.056 3.276 0.0539 0.0379 0.1153 7355TIP3 H178639 4.971 9.008 3.197 -0.3652 0.4006 0.0264 7355TIP3 H278640 5.080 9.097 3.254 0.1184 -0.1627 -0.0144 7356TIP3 OH278641 3.499 8.349 1.582 0.8376 -0.0431 0.0678 7356TIP3 H178642 3.487 8.411 1.510 0.9743 -0.1746 -0.0699 7356TIP3 H278643 3.576 8.382 1.629 -0.2822 1.0453 1.2090 7357TIP3 OH278644 3.689 3.357 2.965 -0.0747 0.5856 -0.5994 7357TIP3 H178645 3.683 3.423 2.895 1.5642 2.6512 1.0675 7357TIP3 H278646 3.668 3.405 3.045 -0.6991 -1.4267 0.5251 7358TIP3 OH278647 8.836 0.107 2.770 0.1363 0.5974 0.1695 7358TIP3 H178648 8.770 0.155 2.720 1.1818 1.0040 -0.8607 7358TIP3 H278649 8.819 0.131 2.861 -0.1139 1.9949 -0.2228 7359TIP3 OH278650 2.955 5.440 9.557 0.4725 0.4428 -0.2590 7359TIP3 H178651 2.890 5.405 9.496 0.0709 1.7443 -0.6128 7359TIP3 H278652 3.039 5.418 9.517 0.3814 -2.8558 1.0879 7360TIP3 OH278653 8.654 2.692 1.748 0.6605 0.5505 -0.1297 7360TIP3 H178654 8.699 2.719 1.828 -0.8523 1.6389 0.4112 7360TIP3 H278655 8.659 2.769 1.691 -1.0572 0.9473 0.2131 7361TIP3 OH278656 6.716 0.789 12.533 -0.5166 -0.0669 0.5052 7361TIP3 H178657 6.632 0.833 12.542 -0.0933 0.6254 1.3028 7361TIP3 H278658 6.781 0.859 12.547 0.1804 -0.6796 0.3942 7362TIP3 OH278659 0.772 1.636 1.878 0.2570 -0.4255 0.6591 7362TIP3 H178660 0.807 1.611 1.793 3.1861 -0.4261 1.7617 7362TIP3 H278661 0.718 1.562 1.905 0.4513 -1.0295 -0.5666 7363TIP3 OH278662 10.280 2.511 0.574 0.1677 -0.0938 0.0248 7363TIP3 H178663 10.374 2.514 0.594 0.3155 -0.1311 -0.6300 7363TIP3 H278664 10.253 2.423 0.602 -0.1945 0.6872 2.3364 7364TIP3 OH278665 7.018 11.882 11.502 -0.5361 0.1822 0.2225 7364TIP3 H178666 7.058 11.944 11.563 0.5901 -2.2851 2.1884 7364TIP3 H278667 7.063 11.799 11.520 -2.5777 -1.4276 -1.6136 7365TIP3 OH278668 5.938 9.579 11.891 0.3399 -0.6545 0.3310 7365TIP3 H178669 5.882 9.528 11.832 -0.2383 -0.2384 0.5170 7365TIP3 H278670 6.027 9.546 11.873 -0.0857 -2.2680 0.9812 7366TIP3 OH278671 4.688 2.557 8.848 0.3085 -0.5732 0.9923 7366TIP3 H178672 4.724 2.607 8.775 -0.3022 -1.4518 0.0612 7366TIP3 H278673 4.764 2.534 8.902 0.6901 0.5986 0.9749 7367TIP3 OH278674 6.858 7.747 11.508 -0.1784 -0.7661 0.2028 7367TIP3 H178675 6.877 7.683 11.439 -0.1845 0.0328 -0.5498 7367TIP3 H278676 6.908 7.716 11.584 -1.1563 -2.3467 0.2393 7368TIP3 OH278677 3.244 5.171 2.078 0.4548 0.0568 -0.3122 7368TIP3 H178678 3.254 5.116 2.156 -0.1495 0.2183 -0.1168 7368TIP3 H278679 3.150 5.177 2.065 0.5476 0.1564 -0.9722 7369TIP3 OH278680 1.004 5.474 9.595 -0.4072 -0.2117 -0.0521 7369TIP3 H178681 1.079 5.440 9.548 -0.5536 0.3146 -0.6883 7369TIP3 H278682 1.013 5.440 9.684 1.2305 0.8247 0.2173 7370TIP3 OH278683 3.605 9.515 0.407 -0.1816 -0.1124 -0.1601 7370TIP3 H178684 3.543 9.584 0.383 -0.6702 0.5335 2.5707 7370TIP3 H278685 3.684 9.561 0.435 -0.2446 -0.6600 0.9818 7371TIP3 OH278686 6.711 6.295 11.094 -0.6069 -0.2743 -0.0220 7371TIP3 H178687 6.634 6.331 11.052 -0.3817 -0.1061 -0.2966 7371TIP3 H278688 6.758 6.372 11.129 -0.2400 -0.3160 -0.4151 7372TIP3 OH278689 7.948 9.841 3.052 -0.1462 -0.0160 0.3658 7372TIP3 H178690 8.024 9.893 3.080 -0.1097 0.8887 -1.3226 7372TIP3 H278691 7.979 9.750 3.055 2.2685 0.4729 -3.6022 7373TIP3 OH278692 2.509 8.376 12.564 -0.4412 0.3490 0.2370 7373TIP3 H178693 2.415 8.382 12.579 -0.6134 0.6774 -0.9336 7373TIP3 H278694 2.532 8.288 12.597 -1.2891 -0.0369 -0.1662 7374TIP3 OH278695 0.564 3.842 10.893 -0.0996 -0.3341 -0.3382 7374TIP3 H178696 0.618 3.904 10.844 -3.1273 0.2788 -3.3113 7374TIP3 H278697 0.592 3.756 10.862 -0.9078 -0.0144 -2.0984 7375TIP3 OH278698 6.707 6.752 1.108 -0.2805 -0.0485 0.6450 7375TIP3 H178699 6.642 6.821 1.116 1.3779 1.5138 1.4273 7375TIP3 H278700 6.779 6.792 1.059 -0.9770 -2.6031 -2.8639 7376TIP3 OH278701 9.251 9.042 12.321 -0.6728 -0.1644 -0.0021 7376TIP3 H178702 9.303 8.967 12.290 -0.2146 -0.2811 0.9787 7376TIP3 H278703 9.262 9.108 12.253 -1.5019 -1.1526 -1.1376 7377TIP3 OH278704 8.514 8.921 1.803 0.6853 -0.6089 0.2391 7377TIP3 H178705 8.522 8.966 1.887 1.6935 1.4916 -0.9164 7377TIP3 H278706 8.599 8.932 1.761 -0.5745 0.7901 -2.1636 7378TIP3 OH278707 8.003 1.244 0.655 0.5722 0.3389 -0.3021 7378TIP3 H178708 8.088 1.276 0.684 1.3685 -2.4201 0.7646 7378TIP3 H278709 7.958 1.219 0.735 -0.4725 -0.0095 -0.9747 7379TIP3 OH278710 6.233 10.580 12.783 0.6354 -0.2589 -0.5071 7379TIP3 H178711 6.270 10.540 12.862 -0.2827 0.1262 0.1426 7379TIP3 H278712 6.275 10.667 12.778 0.0383 0.0691 0.0711 7380TIP3 OH278713 6.801 2.530 1.849 0.8903 0.3890 -0.4571 7380TIP3 H178714 6.835 2.609 1.807 1.8101 0.6294 0.6642 7380TIP3 H278715 6.872 2.503 1.908 0.9439 -1.7745 -1.4407 7381TIP3 OH278716 0.840 4.393 9.056 0.1911 -0.1519 -0.7128 7381TIP3 H178717 0.883 4.403 9.140 -1.7882 -1.2023 0.5001 7381TIP3 H278718 0.908 4.414 8.991 2.0214 -0.2353 1.0837 7382TIP3 OH278719 8.478 5.227 2.535 0.5747 0.1922 -0.1514 7382TIP3 H178720 8.450 5.235 2.626 -1.2829 1.1322 -0.7594 7382TIP3 H278721 8.416 5.280 2.486 2.1002 0.4728 -1.8911 7383TIP3 OH278722 6.376 8.072 1.933 -0.6736 -0.4131 0.6018 7383TIP3 H178723 6.334 8.158 1.933 -0.6850 -0.4189 0.6135 7383TIP3 H278724 6.308 8.012 1.903 -1.2974 -0.7204 2.4535 7384TIP3 OH278725 3.236 9.715 0.267 0.3236 0.5006 -0.2658 7384TIP3 H178726 3.145 9.744 0.269 0.1530 -0.0212 0.0712 7384TIP3 H278727 3.249 9.680 0.179 -0.3322 -0.9908 0.1977 7385TIP3 OH278728 10.732 6.782 9.159 0.1525 -0.1312 -0.3229 7385TIP3 H178729 10.798 6.712 9.166 -1.3374 -1.8589 -2.1644 7385TIP3 H278730 10.662 6.755 9.218 0.8478 1.5275 1.3670 7386TIP3 OH278731 9.476 1.992 10.577 -0.0479 -0.0531 0.6061 7386TIP3 H178732 9.495 2.011 10.669 0.4764 1.4247 0.2186 7386TIP3 H278733 9.391 1.948 10.579 -1.1900 2.0403 1.6413 7387TIP3 OH278734 6.796 6.754 8.591 0.5003 0.5313 0.0905 7387TIP3 H178735 6.855 6.692 8.633 -0.0874 0.0999 0.3001 7387TIP3 H278736 6.713 6.707 8.584 0.1527 1.1580 -0.1102 7388TIP3 OH278737 8.998 6.249 10.215 0.2400 -0.3377 -0.1671 7388TIP3 H178738 9.026 6.340 10.210 -0.0836 -0.2053 0.3581 7388TIP3 H278739 9.029 6.210 10.133 1.9145 -0.1785 0.3412 7389TIP3 OH278740 8.736 2.492 0.550 -0.3094 0.2898 0.2088 7389TIP3 H178741 8.664 2.539 0.592 -0.3052 -0.5587 1.2110 7389TIP3 H278742 8.699 2.459 0.468 -0.5538 1.2935 -0.0948 7390TIP3 OH278743 7.168 1.946 0.404 0.1658 -0.4197 0.0514 7390TIP3 H178744 7.258 1.914 0.398 0.5684 0.3700 1.4489 7390TIP3 H278745 7.117 1.884 0.352 1.3887 -1.3746 -0.0563 7391TIP3 OH278746 8.256 8.391 9.776 -0.3616 0.4111 0.3702 7391TIP3 H178747 8.180 8.353 9.730 0.6233 0.4134 -1.3409 7391TIP3 H278748 8.264 8.338 9.856 1.0158 -3.2247 -1.9129 7392TIP3 OH278749 1.043 2.924 9.942 -0.5847 -0.0929 -0.4087 7392TIP3 H178750 1.073 3.002 9.989 -1.9720 -0.1471 0.6359 7392TIP3 H278751 1.066 2.851 9.999 -0.9624 -0.2874 -0.4989 7393TIP3 OH278752 7.811 7.202 11.619 0.2451 0.0334 0.1816 7393TIP3 H178753 7.740 7.200 11.682 -0.3330 1.3094 -0.3824 7393TIP3 H278754 7.771 7.236 11.539 0.5938 -2.9818 -1.3938 7394TIP3 OH278755 5.167 8.323 0.723 0.8340 0.7699 -0.3418 7394TIP3 H178756 5.135 8.323 0.813 -2.2714 -1.3688 -1.2915 7394TIP3 H278757 5.125 8.400 0.684 0.4023 0.4537 -0.5011 7395TIP3 OH278758 0.284 10.026 1.856 -0.5953 -0.2778 0.1651 7395TIP3 H178759 0.237 9.942 1.850 -0.8652 -0.1022 -0.3474 7395TIP3 H278760 0.241 10.072 1.927 -0.1558 -0.7461 0.7451 7396TIP3 OH278761 2.376 1.859 11.756 -0.6821 -0.2852 0.0221 7396TIP3 H178762 2.339 1.849 11.844 0.1438 -0.3359 0.3702 7396TIP3 H278763 2.393 1.952 11.748 0.3307 -0.4292 0.3741 7397TIP3 OH278764 4.695 5.800 9.110 -0.7135 -0.3907 -0.0382 7397TIP3 H178765 4.670 5.720 9.064 -0.7514 0.0315 -0.7629 7397TIP3 H278766 4.615 5.851 9.116 -0.8992 -0.7847 1.2426 7398TIP3 OH278767 6.270 5.663 0.802 0.6271 1.3342 0.4939 7398TIP3 H178768 6.196 5.723 0.788 -0.2146 0.3615 0.6155 7398TIP3 H278769 6.232 5.591 0.853 1.8158 1.1068 1.0725 7399TIP3 OH278770 5.834 11.433 8.841 0.3708 -0.2650 0.3131 7399TIP3 H178771 5.878 11.356 8.878 -0.0426 -0.4685 0.3845 7399TIP3 H278772 5.781 11.466 8.913 -2.3687 -2.0839 -0.7203 7400TIP3 OH278773 0.023 4.561 11.688 -0.6295 0.1582 0.2155 7400TIP3 H178774 0.105 4.521 11.715 -1.2353 0.2310 2.3202 7400TIP3 H278775 -0.024 4.491 11.642 -0.1103 -0.4006 0.5250 7401TIP3 OH278776 9.448 3.472 3.986 -0.0907 0.2973 -0.1252 7401TIP3 H178777 9.448 3.377 3.970 2.0144 -0.1533 1.8355 7401TIP3 H278778 9.356 3.495 3.998 -0.5558 -1.9980 1.5287 7402TIP3 OH278779 7.761 8.382 9.588 -0.0993 0.4378 0.8461 7402TIP3 H178780 7.748 8.287 9.598 1.1358 0.2776 1.2274 7402TIP3 H278781 7.686 8.422 9.632 -0.1479 -0.3647 1.5246 7403TIP3 OH278782 8.056 2.927 3.127 0.0784 -0.2042 0.7700 7403TIP3 H178783 7.968 2.895 3.149 1.0664 -1.3974 3.4164 7403TIP3 H278784 8.046 3.022 3.122 -1.3297 -0.3051 1.1924 7404TIP3 OH278785 0.962 8.690 8.798 -0.1724 -0.6714 -0.1679 7404TIP3 H178786 0.961 8.609 8.849 -1.8090 0.1709 1.2494 7404TIP3 H278787 0.892 8.679 8.734 -0.6678 -0.2525 0.2881 7405TIP3 OH278788 1.690 5.664 12.399 -0.4338 0.4086 -0.4508 7405TIP3 H178789 1.727 5.752 12.400 0.9766 -0.1477 -1.1529 7405TIP3 H278790 1.597 5.677 12.379 -1.1461 1.9760 3.0535 7406TIP3 OH278791 10.968 9.672 4.724 0.0796 -0.4978 0.2893 7406TIP3 H178792 10.927 9.698 4.806 0.0801 1.2062 -0.2208 7406TIP3 H278793 10.901 9.622 4.677 0.0793 -1.4790 1.2895 7407TIP3 OH278794 6.029 5.366 3.209 0.5010 -0.0225 -0.0060 7407TIP3 H178795 5.979 5.285 3.218 -0.1208 0.0994 -1.8883 7407TIP3 H278796 5.988 5.427 3.270 -0.2301 -0.5906 0.0767 7408TIP3 OH278797 5.386 2.078 8.357 -0.0003 0.6625 -0.1967 7408TIP3 H178798 5.435 2.002 8.325 0.5028 0.1286 1.7244 7408TIP3 H278799 5.384 2.138 8.282 0.1343 -0.9613 -1.5556 7409TIP3 OH278800 9.570 8.781 3.701 -0.4579 0.0628 -0.1373 7409TIP3 H178801 9.551 8.692 3.729 -0.1247 0.1894 0.5151 7409TIP3 H278802 9.509 8.836 3.749 0.5117 0.3340 0.8369 7410TIP3 OH278803 6.022 5.478 12.207 -0.4695 0.4566 -0.1464 7410TIP3 H178804 5.992 5.475 12.298 -0.6427 1.0856 -0.1750 7410TIP3 H278805 5.952 5.436 12.157 0.5477 -1.7881 0.2129 7411TIP3 OH278806 2.429 11.824 2.132 -0.1191 0.1497 0.1612 7411TIP3 H178807 2.336 11.800 2.139 -0.5621 1.1151 -1.7488 7411TIP3 H278808 2.475 11.757 2.182 -1.6873 -1.6586 -0.7037 7412TIP3 OH278809 0.958 6.047 1.323 -0.4095 0.1857 -0.4211 7412TIP3 H178810 0.982 6.139 1.333 0.5411 -0.1174 0.2069 7412TIP3 H278811 0.867 6.050 1.294 -0.3994 1.3236 -0.4033 7413TIP3 OH278812 6.465 0.097 11.193 -0.3008 -0.1614 -0.4672 7413TIP3 H178813 6.538 0.150 11.226 -0.2415 -0.1206 -0.6575 7413TIP3 H278814 6.415 0.158 11.138 -1.2398 0.1794 0.7284 7414TIP3 OH278815 9.590 5.841 4.480 -0.2582 0.3930 0.0082 7414TIP3 H178816 9.581 5.934 4.460 0.7130 0.5196 0.1103 7414TIP3 H278817 9.560 5.834 4.571 -1.4764 0.3845 -0.3703 7415TIP3 OH278818 6.351 8.178 11.583 0.1697 0.0760 0.7096 7415TIP3 H178819 6.371 8.242 11.651 -0.1023 1.4652 -0.4699 7415TIP3 H278820 6.295 8.225 11.521 -0.6972 -1.5408 0.1972 7416TIP3 OH278821 4.262 2.629 2.986 0.0752 0.0470 0.0203 7416TIP3 H178822 4.194 2.648 2.921 0.7539 0.4404 -0.5946 7416TIP3 H278823 4.227 2.665 3.068 -0.5982 -0.0503 -0.2169 7417TIP3 OH278824 11.214 5.246 2.377 0.0132 -0.0356 0.1356 7417TIP3 H178825 11.125 5.211 2.373 0.7458 -2.1410 0.8841 7417TIP3 H278826 11.202 5.341 2.380 -2.1404 -0.2175 -0.9803 7418TIP3 OH278827 1.284 5.336 2.413 -0.2080 -0.1106 -0.3624 7418TIP3 H178828 1.331 5.372 2.338 0.2524 1.4512 0.6099 7418TIP3 H278829 1.203 5.300 2.377 -0.3779 1.3400 -1.5123 7419TIP3 OH278830 8.277 8.282 0.870 -0.4783 0.7330 0.2596 7419TIP3 H178831 8.200 8.224 0.877 0.0478 -0.1095 -0.6781 7419TIP3 H278832 8.271 8.319 0.782 -0.9082 2.2978 0.9105 7420TIP3 OH278833 9.373 0.386 2.103 -0.1709 0.2264 -0.7355 7420TIP3 H178834 9.355 0.296 2.130 -0.7615 0.1466 -1.3562 7420TIP3 H278835 9.468 0.393 2.106 -0.0772 -0.6238 -1.3107 7421TIP3 OH278836 2.336 11.730 1.671 -0.3720 0.5695 -0.2452 7421TIP3 H178837 2.244 11.753 1.687 -0.8287 -0.9538 -0.5233 7421TIP3 H278838 2.368 11.699 1.755 -0.7895 -0.9971 -0.6290 7422TIP3 OH278839 9.332 2.434 0.786 -0.3645 0.0264 0.0438 7422TIP3 H178840 9.297 2.500 0.727 0.3989 -0.3748 -0.8829 7422TIP3 H278841 9.290 2.353 0.759 -1.8368 0.1960 1.6297 7423TIP3 OH278842 2.217 8.719 3.292 -0.2212 -0.8308 -0.0518 7423TIP3 H178843 2.185 8.650 3.234 -0.4857 1.0230 -2.2619 7423TIP3 H278844 2.310 8.701 3.302 -0.6914 -2.8166 1.4266 7424TIP3 OH278845 6.822 9.424 0.353 0.4193 0.8356 0.3564 7424TIP3 H178846 6.813 9.443 0.260 2.0873 -1.3971 -0.3529 7424TIP3 H278847 6.733 9.433 0.388 -1.4689 -3.1402 -2.5290 7425TIP3 OH278848 3.487 7.046 2.123 0.2776 0.3448 0.4475 7425TIP3 H178849 3.425 7.061 2.052 -0.6963 0.6602 1.3255 7425TIP3 H278850 3.502 6.951 2.123 0.3839 0.3626 -0.2466 7426TIP3 OH278851 7.433 6.486 0.493 0.3812 0.0686 -0.2734 7426TIP3 H178852 7.505 6.488 0.430 2.5639 1.0995 2.0666 7426TIP3 H278853 7.460 6.421 0.558 0.1370 1.7068 1.5724 7427TIP3 OH278854 9.710 0.914 11.264 -0.1284 -0.5893 -0.1102 7427TIP3 H178855 9.693 1.005 11.243 -1.0763 -0.9862 -1.1933 7427TIP3 H278856 9.799 0.898 11.233 0.6386 0.3417 1.4932 7428TIP3 OH278857 10.351 3.696 9.209 0.6433 0.3291 0.1852 7428TIP3 H178858 10.352 3.602 9.225 -2.8017 0.3787 1.5524 7428TIP3 H278859 10.393 3.734 9.285 3.2807 -0.0226 -0.9804 7429TIP3 OH278860 5.958 9.585 10.236 0.7564 0.0105 0.2802 7429TIP3 H178861 6.030 9.543 10.189 0.8581 0.8997 -0.3785 7429TIP3 H278862 6.001 9.651 10.291 0.3663 1.6083 -1.2515 7430TIP3 OH278863 9.568 10.083 10.369 -0.1327 0.5414 0.4812 7430TIP3 H178864 9.649 10.093 10.417 -0.1951 -0.3914 0.8088 7430TIP3 H278865 9.556 9.988 10.361 -0.5549 0.6699 -0.6342 7431TIP3 OH278866 7.865 1.900 3.721 -0.1862 -0.3134 0.1229 7431TIP3 H178867 7.913 1.834 3.671 0.3525 1.2970 -1.5976 7431TIP3 H278868 7.908 1.901 3.807 -0.7396 -2.7188 0.4848 7432TIP3 OH278869 3.126 1.424 8.240 0.2600 0.5493 0.6519 7432TIP3 H178870 3.169 1.347 8.203 0.5876 1.2358 -0.4159 7432TIP3 H278871 3.073 1.459 8.169 2.0738 2.7663 0.2919 7433TIP3 OH278872 3.279 2.069 3.043 0.0529 0.0167 0.3590 7433TIP3 H178873 3.346 2.013 3.081 0.8257 -0.5941 -1.7412 7433TIP3 H278874 3.329 2.139 2.999 -0.7149 0.0503 -0.4824 7434TIP3 OH278875 6.308 8.885 10.790 0.7134 0.0037 0.7560 7434TIP3 H178876 6.222 8.917 10.764 0.2147 -0.0592 2.2663 7434TIP3 H278877 6.339 8.835 10.714 -1.1695 -1.1320 0.6898 7435TIP3 OH278878 8.824 10.728 1.560 0.8029 -0.2368 0.0027 7435TIP3 H178879 8.806 10.820 1.539 1.5608 0.2629 1.4388 7435TIP3 H278880 8.738 10.689 1.576 0.6255 1.1414 2.9369 7436TIP3 OH278881 0.743 9.078 12.375 -0.0374 0.1159 -0.1290 7436TIP3 H178882 0.740 9.047 12.465 2.3037 -0.9529 -0.3541 7436TIP3 H278883 0.790 9.161 12.380 1.7959 -0.8442 -0.5081 7437TIP3 OH278884 11.597 9.846 8.707 0.0380 -0.4222 0.4671 7437TIP3 H178885 11.689 9.839 8.682 -0.6893 -0.3968 -2.7024 7437TIP3 H278886 11.565 9.756 8.708 -0.1471 -0.3577 0.4537 7438TIP3 OH278887 2.519 9.201 10.851 0.0065 0.0307 -0.6861 7438TIP3 H178888 2.538 9.178 10.942 -2.1832 -0.9766 -0.4154 7438TIP3 H278889 2.528 9.296 10.848 0.5967 0.0283 0.4403 7439TIP3 OH278890 2.629 1.669 10.404 -0.2961 -0.2380 0.2560 7439TIP3 H178891 2.581 1.752 10.403 -1.9163 -1.1483 -0.5360 7439TIP3 H278892 2.687 1.676 10.481 1.5267 2.6204 -1.2092 7440TIP3 OH278893 6.841 0.469 0.011 0.4639 -0.0218 0.4849 7440TIP3 H178894 6.842 0.492 0.104 -0.6568 -1.4644 0.8909 7440TIP3 H278895 6.807 0.547 -0.033 -0.3969 0.1757 1.4584 7441TIP3 OH278896 9.754 6.692 2.077 0.9024 0.6646 0.0923 7441TIP3 H178897 9.666 6.695 2.039 1.4531 0.2448 -1.3068 7441TIP3 H278898 9.781 6.601 2.066 0.8936 0.3774 2.0660 7442TIP3 OH278899 9.276 1.262 10.417 0.0693 0.1451 0.2761 7442TIP3 H178900 9.261 1.323 10.345 0.1010 -0.0867 0.0746 7442TIP3 H278901 9.188 1.237 10.445 0.0601 -0.4877 -0.2943 7443TIP3 OH278902 11.795 2.410 2.905 0.4396 -0.5286 -0.2877 7443TIP3 H178903 11.740 2.339 2.870 -0.8198 -0.4345 1.3608 7443TIP3 H278904 11.880 2.369 2.918 -0.2309 -1.7519 0.5039 7444TIP3 OH278905 8.120 7.314 4.743 0.4995 -0.3545 -0.1167 7444TIP3 H178906 8.065 7.279 4.674 -1.1520 -0.3754 1.1612 7444TIP3 H278907 8.064 7.317 4.820 1.7331 1.3910 0.8004 7445TIP3 OH278908 5.612 4.313 12.305 -0.1308 -0.2437 -0.3061 7445TIP3 H178909 5.583 4.404 12.303 -0.4182 -0.2504 1.3862 7445TIP3 H278910 5.695 4.315 12.354 -0.8543 -1.0248 1.0118 7446TIP3 OH278911 9.988 9.302 11.896 0.1298 0.1789 0.3811 7446TIP3 H178912 10.055 9.341 11.839 0.8288 -2.9974 -1.1823 7446TIP3 H278913 10.029 9.223 11.931 -1.7672 -0.1885 1.9463 7447TIP3 OH278914 10.747 8.420 1.132 -0.3780 -0.2706 -0.1743 7447TIP3 H178915 10.656 8.405 1.107 -0.5513 0.6250 -0.0998 7447TIP3 H278916 10.774 8.496 1.081 -0.6693 1.4739 2.1097 7448TIP3 OH278917 9.909 4.446 0.294 -0.1428 -0.2046 1.0125 7448TIP3 H178918 9.919 4.498 0.374 -0.9950 -0.0401 1.0197 7448TIP3 H278919 9.844 4.493 0.242 2.1444 1.0547 -0.9293 7449TIP3 OH278920 5.047 10.267 9.766 0.2029 -0.0755 0.4408 7449TIP3 H178921 5.027 10.271 9.859 -1.3394 -1.2319 0.1976 7449TIP3 H278922 4.981 10.209 9.730 0.7640 0.3637 -1.3927 7450TIP3 OH278923 4.895 7.819 3.239 0.0488 0.4666 -0.0679 7450TIP3 H178924 4.871 7.753 3.303 0.6594 1.0369 0.7834 7450TIP3 H278925 4.857 7.789 3.157 -3.3515 1.1889 1.0769 7451TIP3 OH278926 6.190 5.662 10.358 0.1254 -0.2887 0.0138 7451TIP3 H178927 6.152 5.687 10.442 0.7000 0.4152 0.0753 7451TIP3 H278928 6.283 5.646 10.377 -0.0532 -1.7309 -0.1824 7452TIP3 OH278929 3.131 1.088 4.002 -0.0189 -0.0352 0.3734 7452TIP3 H178930 3.157 1.158 4.063 -0.9463 -0.2833 1.0844 7452TIP3 H278931 3.194 1.094 3.931 1.9979 -0.6005 1.9930 7453TIP3 OH278932 8.356 9.360 0.522 -0.0529 -0.4518 -0.4690 7453TIP3 H178933 8.284 9.399 0.472 0.6338 0.9167 -0.4529 7453TIP3 H278934 8.370 9.422 0.594 -0.0706 -1.6558 0.5927 7454TIP3 OH278935 9.092 5.824 10.387 -0.3605 -0.2577 -0.0937 7454TIP3 H178936 9.144 5.824 10.306 -0.0734 0.3298 0.0880 7454TIP3 H278937 9.028 5.894 10.375 -1.5040 -1.3448 -0.5503 7455TIP3 OH278938 7.987 4.155 8.705 -0.6627 0.4726 -0.5094 7455TIP3 H178939 7.976 4.198 8.620 -0.7644 -1.1112 -1.3285 7455TIP3 H278940 7.898 4.141 8.736 -0.6668 3.1398 1.0395 7456TIP3 OH278941 3.956 3.369 0.966 -0.3271 -0.5028 -0.5037 7456TIP3 H178942 4.030 3.330 1.011 -0.8952 -0.5229 0.4247 7456TIP3 H278943 3.898 3.296 0.947 0.0717 -0.5533 -1.6209 7457TIP3 OH278944 10.501 11.570 12.323 -0.2669 0.6530 -0.1841 7457TIP3 H178945 10.492 11.579 12.228 -0.5305 -2.0549 -0.5065 7457TIP3 H278946 10.595 11.576 12.339 -0.3038 2.1842 -0.4502 7458TIP3 OH278947 1.675 6.577 2.603 0.0526 -0.4904 -0.5580 7458TIP3 H178948 1.677 6.643 2.672 -0.2173 1.1183 -2.0381 7458TIP3 H278949 1.751 6.522 2.620 2.7551 2.6386 -1.5653 7459TIP3 OH278950 8.576 4.437 11.112 0.0672 -0.0509 -0.8770 7459TIP3 H178951 8.611 4.523 11.092 -0.0335 -0.0072 -0.8659 7459TIP3 H278952 8.601 4.382 11.038 0.4721 -0.1088 -0.7037 7460TIP3 OH278953 7.926 9.872 0.244 0.2984 -0.9568 0.7399 7460TIP3 H178954 7.945 9.793 0.192 0.8925 0.1503 -0.7869 7460TIP3 H278955 8.006 9.924 0.237 -0.5810 0.3967 0.5845 7461TIP3 OH278956 11.147 6.408 11.563 0.5662 -0.4604 -0.8740 7461TIP3 H178957 11.092 6.433 11.489 -0.3944 -1.0467 -0.3935 7461TIP3 H278958 11.159 6.313 11.553 1.5601 -0.3231 -1.0125 7462TIP3 OH278959 3.344 1.378 9.794 -0.1603 0.0661 -0.3356 7462TIP3 H178960 3.334 1.392 9.700 -0.8053 0.5790 -0.1951 7462TIP3 H278961 3.273 1.429 9.834 0.5832 0.4855 0.4769 7463TIP3 OH278962 6.874 6.888 1.479 0.1878 -0.1642 0.3023 7463TIP3 H178963 6.941 6.830 1.444 1.4546 1.8494 -0.7980 7463TIP3 H278964 6.821 6.912 1.402 0.3163 0.8881 0.5212 7464TIP3 OH278965 11.684 5.686 3.262 -0.2988 -0.4685 0.2355 7464TIP3 H178966 11.675 5.704 3.356 0.6502 2.1896 -0.1114 7464TIP3 H278967 11.599 5.650 3.237 -1.3427 0.8109 1.7146 7465TIP3 OH278968 3.764 7.513 12.305 0.8661 0.1024 0.1117 7465TIP3 H178969 3.819 7.588 12.280 -1.7245 1.8796 -0.6371 7465TIP3 H278970 3.710 7.546 12.377 -0.8056 -0.7891 -0.6754 7466TIP3 OH278971 5.336 0.480 9.766 0.7333 -0.4552 -0.2063 7466TIP3 H178972 5.420 0.470 9.810 1.1564 1.3859 -0.4995 7466TIP3 H278973 5.355 0.465 9.674 0.6979 -0.2188 -0.2520 7467TIP3 OH278974 2.011 8.300 3.302 0.7295 -0.2423 0.3364 7467TIP3 H178975 1.944 8.368 3.299 1.2302 0.2094 -1.3983 7467TIP3 H278976 1.970 8.223 3.262 1.3703 0.1892 -1.2178 7468TIP3 OH278977 8.583 0.758 2.786 -0.2607 -0.0032 -0.4842 7468TIP3 H178978 8.575 0.837 2.733 1.2513 -0.0081 -0.7396 7468TIP3 H278979 8.565 0.788 2.875 -0.4849 0.4685 -0.6823 7469TIP3 OH278980 4.101 0.039 9.845 -0.0468 -0.7171 0.1046 7469TIP3 H178981 4.026 0.015 9.899 -0.1784 -0.9169 -0.1671 7469TIP3 H278982 4.084 -0.002 9.760 -0.4277 0.5959 -0.4742 7470TIP3 OH278983 10.308 2.329 3.854 -0.0255 0.1876 -0.2515 7470TIP3 H178984 10.344 2.258 3.907 -1.5079 -1.3091 -1.1846 7470TIP3 H278985 10.349 2.318 3.768 0.0328 0.7361 -0.3016 7471TIP3 OH278986 2.760 8.747 9.062 0.3921 0.9673 0.3535 7471TIP3 H178987 2.696 8.750 8.991 0.5594 1.8909 0.2297 7471TIP3 H278988 2.722 8.802 9.131 -0.1226 -0.5012 1.3056 7472TIP3 OH278989 7.618 0.340 12.259 0.2234 0.1813 -0.4231 7472TIP3 H178990 7.587 0.430 12.270 1.0897 0.3085 1.4637 7472TIP3 H278991 7.571 0.290 12.326 1.7788 -0.1881 0.4421 7473TIP3 OH278992 0.374 10.373 7.847 -0.2931 0.4373 0.1209 7473TIP3 H178993 0.445 10.436 7.859 0.5363 -0.5073 0.3870 7473TIP3 H278994 0.400 10.322 7.770 -0.0005 -0.7530 0.9617 7474TIP3 OH278995 10.104 2.104 11.229 -0.5364 0.7208 0.0855 7474TIP3 H178996 10.125 2.197 11.238 -1.3281 0.8141 1.0826 7474TIP3 H278997 10.188 2.062 11.214 -0.0722 1.4976 0.4594 7475TIP3 OH278998 4.644 2.940 12.147 0.3837 0.2011 0.1259 7475TIP3 H178999 4.684 2.855 12.166 0.5870 0.4154 0.6619 7475TIP3 H279000 4.646 2.987 12.230 -1.3530 0.0651 0.2984 7476TIP3 OH279001 2.959 10.514 2.173 0.2148 0.6670 -0.3053 7476TIP3 H179002 3.047 10.481 2.194 -0.0811 0.7493 1.1766 7476TIP3 H279003 2.916 10.442 2.127 0.8624 0.4287 -0.5498 7477TIP3 OH279004 4.417 9.929 10.609 0.0577 -0.2140 -0.3564 7477TIP3 H179005 4.492 9.882 10.572 0.5303 0.0361 0.2732 7477TIP3 H279006 4.439 10.021 10.597 0.9546 -0.0658 1.8874 7478TIP3 OH279007 0.382 7.288 0.960 0.4561 -0.0044 0.1169 7478TIP3 H179008 0.444 7.254 1.024 0.1036 1.2217 1.1713 7478TIP3 H279009 0.432 7.352 0.909 1.0513 -1.8285 -1.6842 7479TIP3 OH279010 9.957 9.902 11.148 -0.2888 0.1989 0.6731 7479TIP3 H179011 9.960 9.931 11.057 0.4834 -0.6307 0.4137 7479TIP3 H279012 9.957 9.806 11.142 -0.1038 0.1355 1.5398 7480TIP3 OH279013 5.506 9.348 3.273 -0.4734 0.3992 0.2249 7480TIP3 H179014 5.514 9.255 3.293 2.4423 0.0780 -1.8213 7480TIP3 H279015 5.446 9.351 3.198 -0.9306 0.2381 0.5784 7481TIP3 OH279016 9.238 4.568 12.183 -0.3007 -0.4273 0.2472 7481TIP3 H179017 9.215 4.480 12.214 2.1100 -0.6805 1.4942 7481TIP3 H279018 9.254 4.556 12.089 0.7813 -1.5172 0.5456 7482TIP3 OH279019 0.359 5.390 2.238 0.2805 -0.0169 0.0211 7482TIP3 H179020 0.394 5.348 2.159 0.8938 0.1354 0.2094 7482TIP3 H279021 0.265 5.398 2.221 0.3625 -0.2637 -0.5660 7483TIP3 OH279022 7.380 3.793 12.743 -0.3667 -0.0422 -0.3277 7483TIP3 H179023 7.437 3.863 12.712 0.5896 -0.1721 1.0662 7483TIP3 H279024 7.440 3.722 12.767 -1.2747 -1.0813 -1.0477 7484TIP3 OH279025 10.523 5.785 4.005 -0.7305 -0.7934 0.2996 7484TIP3 H179026 10.525 5.701 4.050 -0.6826 -0.8118 0.2625 7484TIP3 H279027 10.497 5.764 3.915 0.3558 -0.8956 -0.0034 7485TIP3 OH279028 9.525 5.879 8.314 -0.0249 0.3381 -0.2543 7485TIP3 H179029 9.523 5.878 8.219 0.2178 0.3649 -0.2623 7485TIP3 H279030 9.528 5.972 8.337 0.2522 0.3240 -0.2312 7486TIP3 OH279031 9.453 1.448 9.346 -0.0149 0.1387 -0.3129 7486TIP3 H179032 9.417 1.371 9.300 -0.2091 -1.5020 2.3585 7486TIP3 H279033 9.490 1.502 9.276 -1.2304 -1.6268 -2.4784 7487TIP3 OH279034 1.516 5.861 12.239 -0.2107 0.1462 -0.2353 7487TIP3 H179035 1.526 5.937 12.182 -0.2490 1.1600 1.0613 7487TIP3 H279036 1.580 5.798 12.206 1.6352 1.6940 0.1704 7488TIP3 OH279037 0.803 2.162 3.173 -0.0811 -0.6971 -0.6203 7488TIP3 H179038 0.738 2.189 3.238 -1.2927 0.0171 -2.0880 7488TIP3 H279039 0.829 2.074 3.201 -2.0947 -1.2360 -0.3073 7489TIP3 OH279040 0.939 2.936 1.839 0.2057 0.0188 0.4223 7489TIP3 H179041 0.854 2.913 1.875 -0.9902 0.1739 -2.0522 7489TIP3 H279042 0.961 3.020 1.879 -0.6550 -0.1610 1.3000 7490TIP3 OH279043 1.079 2.702 9.623 0.3027 1.0526 -0.1986 7490TIP3 H179044 1.103 2.614 9.652 -0.1479 0.0551 -2.6198 7490TIP3 H279045 1.156 2.732 9.574 -0.3646 1.0670 -1.2653 7491TIP3 OH279046 5.638 9.791 0.513 -0.8527 0.3797 -0.6711 7491TIP3 H179047 5.656 9.775 0.420 0.1663 0.5105 -0.5019 7491TIP3 H279048 5.623 9.886 0.518 0.1796 0.5483 -0.5393 7492TIP3 OH279049 2.831 1.269 0.044 0.1880 -0.2916 0.1042 7492TIP3 H179050 2.788 1.226 0.118 -2.0833 1.0721 -0.3215 7492TIP3 H279051 2.884 1.338 0.085 0.6001 -0.8600 0.5492 7493TIP3 OH279052 6.424 11.906 8.939 -0.3205 0.4179 0.3563 7493TIP3 H179053 6.379 11.951 9.011 0.0823 -0.1057 0.9404 7493TIP3 H279054 6.361 11.840 8.909 -0.9979 1.4651 -0.6417 7494TIP3 OH279055 7.588 11.719 3.807 -0.0177 -0.0714 0.4090 7494TIP3 H179056 7.570 11.629 3.833 0.2341 -0.4807 -0.7968 7494TIP3 H279057 7.568 11.722 3.714 0.8970 0.8650 0.2210 7495TIP3 OH279058 9.351 2.091 8.911 -0.4380 -0.1157 0.1461 7495TIP3 H179059 9.382 2.181 8.923 -0.9840 0.3763 -1.7813 7495TIP3 H279060 9.356 2.076 8.817 -0.5186 -2.0704 0.4007 7496TIP3 OH279061 1.909 10.200 1.394 -0.1292 0.1197 0.0740 7496TIP3 H179062 1.817 10.224 1.383 0.3669 1.3162 -2.0196 7496TIP3 H279063 1.926 10.137 1.325 0.1326 -1.8282 1.8109 7497TIP3 OH279064 0.422 0.600 2.643 -0.4999 -0.1277 0.1210 7497TIP3 H179065 0.327 0.604 2.633 -0.4360 1.6692 -0.1599 7497TIP3 H279066 0.456 0.663 2.579 0.8692 -0.6172 0.3268 7498TIP3 OH279067 11.896 2.532 12.049 0.2414 -0.6383 0.2068 7498TIP3 H179068 11.913 2.464 12.115 1.5442 -0.3864 0.1603 7498TIP3 H279069 11.867 2.608 12.099 0.6224 -0.6470 0.4508 7499TIP3 OH279070 6.708 1.234 0.701 0.5605 -0.4843 -0.0748 7499TIP3 H179071 6.694 1.162 0.762 2.0309 -0.5162 0.2666 7499TIP3 H279072 6.695 1.313 0.753 -1.0341 -0.4690 -0.4449 7500TIP3 OH279073 8.007 5.307 10.217 -0.5917 0.5660 0.3419 7500TIP3 H179074 8.001 5.314 10.122 2.0155 -2.4459 -0.2073 7500TIP3 H279075 7.969 5.389 10.250 -1.9332 1.5430 -3.2131 7501TIP3 OH279076 3.706 0.850 3.669 0.3095 0.0987 -0.0703 7501TIP3 H179077 3.795 0.873 3.644 -0.4319 0.9405 -2.1294 7501TIP3 H279078 3.695 0.759 3.640 0.2059 0.3145 -0.7297 7502TIP3 OH279079 5.884 11.617 10.578 0.1037 0.3075 -0.1390 7502TIP3 H179080 5.891 11.630 10.484 -0.9669 0.3361 -0.2213 7502TIP3 H279081 5.946 11.679 10.616 0.1577 0.6638 -0.8055 7503TIP3 OH279082 1.029 3.195 10.688 -0.1320 -0.3971 0.1377 7503TIP3 H179083 1.018 3.110 10.645 0.7995 0.3022 -1.5577 7503TIP3 H279084 0.947 3.208 10.736 -1.1796 -1.2837 -1.3367 7504TIP3 OH279085 3.278 7.181 1.830 -0.4171 0.0174 0.0645 7504TIP3 H179086 3.205 7.125 1.800 -0.0901 -1.2463 1.4884 7504TIP3 H279087 3.235 7.254 1.874 -0.8912 -1.0997 1.5688 7505TIP3 OH279088 3.251 4.641 11.630 -0.2997 -0.6364 -0.3095 7505TIP3 H179089 3.308 4.596 11.567 -1.3882 -1.5450 -0.6899 7505TIP3 H279090 3.221 4.719 11.583 1.8523 0.7636 0.4670 7506TIP3 OH279091 7.627 9.642 2.925 0.0114 0.5068 0.2722 7506TIP3 H179092 7.617 9.737 2.933 -1.7837 0.4674 -0.9883 7506TIP3 H279093 7.646 9.627 2.832 2.0399 -0.2787 0.7649 7507TIP3 OH279094 10.697 10.098 8.910 0.3140 0.0515 -0.0814 7507TIP3 H179095 10.687 10.069 9.001 -0.0521 1.2675 0.2901 7507TIP3 H279096 10.787 10.128 8.905 0.8591 -1.5845 -0.6163 7508TIP3 OH279097 1.856 4.285 10.029 0.2281 -0.7090 -0.5617 7508TIP3 H179098 1.813 4.306 10.112 0.0885 -1.1309 -0.5282 7508TIP3 H279099 1.793 4.313 9.962 -0.3105 -1.7654 -0.5091 7509TIP3 OH279100 10.464 4.502 11.213 0.0263 -0.0338 -0.6966 7509TIP3 H179101 10.411 4.567 11.166 1.2655 1.0787 -0.6006 7509TIP3 H279102 10.526 4.470 11.148 -0.3043 -0.8389 -0.6288 7510TIP3 OH279103 10.081 0.695 1.362 0.6756 0.0219 0.1425 7510TIP3 H179104 10.034 0.659 1.437 1.4168 -0.6567 0.3028 7510TIP3 H279105 10.166 0.651 1.364 0.4657 -0.5286 -1.4880 7511TIP3 OH279106 9.668 7.539 10.288 -0.5104 -0.4126 -0.0382 7511TIP3 H179107 9.668 7.486 10.368 1.9305 1.9339 1.7128 7511TIP3 H279108 9.599 7.604 10.302 -0.9032 -0.7445 -0.4141 7512TIP3 OH279109 5.328 3.308 9.350 -0.3728 -0.1533 -0.1634 7512TIP3 H179110 5.254 3.272 9.302 -1.0061 1.6785 -0.6112 7512TIP3 H279111 5.337 3.398 9.319 1.4849 -0.0401 0.5286 7513TIP3 OH279112 1.856 9.062 8.510 -0.2668 -0.0661 -0.4253 7513TIP3 H179113 1.830 9.003 8.440 0.1535 -0.5257 -0.2012 7513TIP3 H279114 1.925 9.117 8.471 0.0073 -0.3597 -0.3569 7514TIP3 OH279115 3.775 4.051 12.304 0.0328 0.5292 -0.0112 7514TIP3 H179116 3.807 4.104 12.378 0.5202 -0.3230 0.4010 7514TIP3 H279117 3.849 4.046 12.244 0.2728 -0.3735 0.3452 7515TIP3 OH279118 9.561 7.709 1.275 0.2210 -0.7430 -0.3999 7515TIP3 H179119 9.539 7.801 1.291 -2.8591 -0.8960 -2.6726 7515TIP3 H279120 9.625 7.711 1.204 0.5499 -0.3693 -0.0961 7516TIP3 OH279121 6.767 5.581 10.498 0.0450 0.6483 -0.1592 7516TIP3 H179122 6.735 5.604 10.585 -0.2060 3.1233 -0.8184 7516TIP3 H279123 6.855 5.619 10.494 1.1578 -1.7882 -0.0934 7517TIP3 OH279124 1.653 6.513 8.381 0.1383 0.3100 0.0875 7517TIP3 H179125 1.591 6.445 8.406 0.0197 1.0531 1.9143 7517TIP3 H279126 1.722 6.466 8.333 -0.7620 -0.8250 -0.1398 7518TIP3 OH279127 7.149 8.240 2.934 -0.1659 -0.5276 -0.0289 7518TIP3 H179128 7.228 8.235 2.987 -0.0411 0.2943 -0.1241 7518TIP3 H279129 7.080 8.265 2.995 0.0163 0.6216 -0.2672 7519TIP3 OH279130 7.160 4.526 9.380 -0.3753 0.0981 0.1808 7519TIP3 H179131 7.241 4.494 9.419 1.4054 3.0126 -0.7911 7519TIP3 H279132 7.176 4.523 9.286 -1.6933 0.0682 -0.0594 7520TIP3 OH279133 1.843 6.632 11.839 0.2629 -0.5562 0.0012 7520TIP3 H179134 1.844 6.619 11.744 0.3989 -0.6382 0.0144 7520TIP3 H279135 1.932 6.611 11.867 0.8782 1.6162 -0.1369 7521TIP3 OH279136 7.124 0.265 1.723 -0.1352 0.4003 -0.8464 7521TIP3 H179137 7.078 0.334 1.772 0.8143 -0.0990 0.8371 7521TIP3 H279138 7.118 0.188 1.780 -0.4197 -0.6821 -2.2977 7522TIP3 OH279139 1.621 7.793 12.049 0.7217 -0.5548 -0.1816 7522TIP3 H179140 1.561 7.852 12.093 0.2696 -1.1250 -0.0343 7522TIP3 H279141 1.620 7.713 12.101 3.9002 0.3751 1.6439 7523TIP3 OH279142 6.366 1.672 3.777 0.4906 -0.0518 -0.1055 7523TIP3 H179143 6.302 1.731 3.818 -0.9791 -1.0049 -0.9393 7523TIP3 H279144 6.369 1.701 3.686 -1.3703 -2.0771 -0.9076 7524TIP3 OH279145 6.426 10.259 11.809 -0.1122 -0.1125 -0.1002 7524TIP3 H179146 6.439 10.178 11.858 -0.1974 1.1469 2.1707 7524TIP3 H279147 6.499 10.262 11.747 0.1037 -1.7218 0.0334 7525TIP3 OH279148 3.475 8.148 9.562 -0.7767 0.5643 0.3373 7525TIP3 H179149 3.475 8.103 9.477 1.3244 1.0865 0.0023 7525TIP3 H279150 3.389 8.190 9.566 -2.2017 -2.0561 -0.0483 7526TIP3 OH279151 0.640 4.440 12.041 -0.3181 0.6570 -0.4071 7526TIP3 H179152 0.545 4.447 12.029 -0.5468 1.5256 1.6145 7526TIP3 H279153 0.675 4.523 12.009 -0.6365 1.7610 1.9145 7527TIP3 OH279154 11.052 7.904 9.261 -0.0448 0.4531 0.4239 7527TIP3 H179155 11.116 7.967 9.229 0.4114 0.2286 0.8811 7527TIP3 H279156 11.017 7.943 9.341 -0.9501 0.8687 -0.1620 7528TIP3 OH279157 4.762 3.161 10.255 0.7220 -0.3233 0.2468 7528TIP3 H179158 4.704 3.170 10.331 -1.2219 1.2091 -1.3105 7528TIP3 H279159 4.764 3.067 10.238 1.1874 -0.6929 2.1542 7529TIP3 OH279160 8.150 2.940 9.038 -0.3568 0.4276 -0.2555 7529TIP3 H179161 8.115 2.955 9.126 -0.5089 0.7504 -0.3717 7529TIP3 H279162 8.077 2.903 8.989 -0.3156 0.3873 -0.2870 7530TIP3 OH279163 9.047 7.914 11.997 0.0400 -0.2398 -0.0591 7530TIP3 H179164 8.981 7.947 11.936 -0.7137 0.2582 0.9855 7530TIP3 H279165 9.095 7.848 11.948 0.7312 1.4720 -1.8236 7531TIP3 OH279166 11.107 11.374 12.554 -0.4063 -0.5739 -0.1144 7531TIP3 H179167 11.095 11.463 12.587 1.2244 -0.4867 0.3154 7531TIP3 H279168 11.067 11.375 12.467 -0.7560 0.4516 0.0428 7532TIP3 OH279169 6.812 2.900 1.939 -0.2343 0.1163 -0.4312 7532TIP3 H179170 6.887 2.842 1.954 0.2907 0.3035 -2.0701 7532TIP3 H279171 6.849 2.974 1.890 -1.2105 1.0156 0.1461 7533TIP3 OH279172 10.491 1.247 3.628 0.4893 0.1847 -0.3084 7533TIP3 H179173 10.425 1.303 3.587 1.3550 0.7610 -0.9505 7533TIP3 H279174 10.541 1.306 3.684 1.6197 0.1299 -1.2398 7534TIP3 OH279175 3.016 7.576 12.052 0.9130 0.4072 0.0048 7534TIP3 H179176 3.031 7.504 12.112 2.3321 3.4810 3.7822 7534TIP3 H279177 3.012 7.535 11.966 1.8325 -4.0581 1.7944 7535TIP3 OH279178 10.252 3.306 12.898 -0.1614 -0.4461 -0.5518 7535TIP3 H179179 10.293 3.367 12.959 -2.8927 1.4529 -0.4271 7535TIP3 H279180 10.281 3.219 12.927 -1.8918 0.2186 4.0622 7536TIP3 OH279181 1.764 5.997 10.880 0.4458 -0.4170 0.4316 7536TIP3 H179182 1.720 6.045 10.809 2.0622 0.9136 0.2627 7536TIP3 H279183 1.832 5.946 10.835 0.4305 -0.8224 0.8704 7537TIP3 OH279184 2.265 11.580 8.709 0.0898 0.4314 -0.0073 7537TIP3 H179185 2.208 11.571 8.633 -1.2477 0.9654 0.9049 7537TIP3 H279186 2.263 11.493 8.750 -1.7276 0.9598 1.1302 7538TIP3 OH279187 10.282 5.159 2.547 0.1408 0.7413 0.0572 7538TIP3 H179188 10.242 5.245 2.559 -3.2450 -0.5158 -1.1479 7538TIP3 H279189 10.218 5.097 2.581 2.3672 -1.4178 0.6834 7539TIP3 OH279190 5.891 8.012 11.027 0.1924 -0.6993 0.3618 7539TIP3 H179191 5.858 8.095 10.992 -0.5986 -1.2532 -0.2540 7539TIP3 H279192 5.903 8.029 11.121 -2.1374 -0.5151 0.6955 7540TIP3 OH279193 5.670 3.599 12.867 1.2502 -0.0383 -0.4731 7540TIP3 H179194 5.694 3.510 12.895 1.0727 0.1765 0.3964 7540TIP3 H279195 5.698 3.655 12.940 -1.9739 0.2357 0.7084 7541TIP3 OH279196 8.919 11.569 0.895 0.6313 0.2793 -0.0627 7541TIP3 H179197 8.889 11.643 0.843 -3.8515 -1.1607 0.0506 7541TIP3 H279198 8.917 11.601 0.986 1.9986 0.8907 -0.2245 7542TIP3 OH279199 2.501 1.674 2.213 -0.4064 -0.2321 -0.3466 7542TIP3 H179200 2.582 1.630 2.238 0.6486 1.5938 -0.3912 7542TIP3 H279201 2.434 1.605 2.217 1.1182 -1.7726 -0.2798 7543TIP3 OH279202 4.210 8.372 1.263 -0.6434 0.2313 -0.4762 7543TIP3 H179203 4.188 8.401 1.352 -2.5819 -0.0664 -0.8119 7543TIP3 H279204 4.282 8.310 1.275 -1.0255 0.0123 0.9129 7544TIP3 OH279205 1.558 11.158 1.149 -0.0507 0.2640 -0.5815 7544TIP3 H179206 1.543 11.063 1.156 -0.9337 0.4333 -0.0237 7544TIP3 H279207 1.490 11.188 1.089 0.2446 0.5490 -0.7747 7545TIP3 OH279208 5.873 0.668 9.576 -0.1702 -0.1281 -0.5580 7545TIP3 H179209 5.934 0.711 9.517 1.8199 -1.1653 0.6254 7545TIP3 H279210 5.847 0.737 9.637 -0.1394 0.3139 -1.0380 7546TIP3 OH279211 0.165 3.899 0.892 -0.2078 -0.3844 1.3377 7546TIP3 H179212 0.176 3.822 0.948 -3.5355 0.5515 3.6211 7546TIP3 H279213 0.209 3.970 0.940 -1.9318 0.1443 2.2636 7547TIP3 OH279214 5.481 11.592 2.705 0.4473 0.6651 0.3944 7547TIP3 H179215 5.454 11.630 2.621 -1.2646 0.9338 1.0292 7547TIP3 H279216 5.523 11.664 2.751 0.7267 0.7220 0.0511 7548TIP3 OH279217 3.516 4.108 12.669 -0.3421 0.2270 -0.0097 7548TIP3 H179218 3.493 4.027 12.623 1.3344 -0.1161 -0.3034 7548TIP3 H279219 3.547 4.167 12.601 -2.4203 1.5011 0.0814 7549TIP3 OH279220 11.935 0.775 1.199 0.6878 -0.0562 0.5650 7549TIP3 H179221 11.944 0.868 1.181 -0.3087 0.5149 2.7059 7549TIP3 H279222 11.840 0.761 1.202 0.6290 -1.9744 -3.2615 7550TIP3 OH279223 9.223 5.864 2.275 -0.5724 0.1713 -0.1493 7550TIP3 H179224 9.246 5.914 2.354 2.3956 0.6557 -1.1565 7550TIP3 H279225 9.130 5.844 2.284 -0.3623 0.2727 3.3967 7551TIP3 OH279226 8.598 4.656 4.354 0.0015 0.1521 0.5686 7551TIP3 H179227 8.564 4.587 4.410 -1.0806 0.1728 -0.0203 7551TIP3 H279228 8.691 4.637 4.346 -0.0789 -0.6058 1.2890 7552TIP3 OH279229 5.499 2.054 9.810 0.0648 0.1239 -0.0522 7552TIP3 H179230 5.541 2.140 9.810 -1.1146 0.7511 -1.3746 7552TIP3 H279231 5.421 2.066 9.756 -0.7818 -1.4785 0.7377 7553TIP3 OH279232 11.712 0.836 3.398 -0.2007 -0.6441 -0.1647 7553TIP3 H179233 11.623 0.834 3.433 0.4334 -0.7407 1.5366 7553TIP3 H279234 11.748 0.919 3.430 1.2046 -1.8669 1.5624 7554TIP3 OH279235 6.615 11.547 8.868 0.4941 1.1636 -0.4397 7554TIP3 H179236 6.584 11.478 8.810 -1.0366 2.8665 -1.7779 7554TIP3 H279237 6.661 11.501 8.939 0.4883 -1.1070 -1.8313 7555TIP3 OH279238 2.761 11.292 4.281 -0.1164 0.3457 0.4114 7555TIP3 H179239 2.677 11.247 4.279 -0.9518 1.8272 0.6063 7555TIP3 H279240 2.761 11.347 4.203 -0.6110 2.4753 1.7974 7556TIP3 OH279241 9.085 9.046 10.357 -0.3985 -0.2445 0.1469 7556TIP3 H179242 9.095 9.015 10.267 -0.2734 0.5535 -0.1244 7556TIP3 H279243 8.993 9.071 10.364 -0.3332 -0.0021 0.1419 7557TIP3 OH279244 11.214 8.649 3.188 -0.4594 0.2067 -0.1071 7557TIP3 H179245 11.126 8.642 3.151 0.5009 0.2960 -2.5950 7557TIP3 H279246 11.226 8.743 3.201 -0.7941 0.1768 0.4617 7558TIP3 OH279247 8.517 0.204 11.952 0.4382 -0.5256 -0.1853 7558TIP3 H179248 8.473 0.278 11.909 2.1114 0.4793 -0.2581 7558TIP3 H279249 8.532 0.141 11.882 -0.9812 -0.9654 -0.1282 7559TIP3 OH279250 4.960 8.629 2.670 -0.3140 -0.0154 -0.0304 7559TIP3 H179251 4.941 8.673 2.752 -0.5017 0.6361 -0.4156 7559TIP3 H279252 4.874 8.602 2.637 -0.4076 1.1398 -0.7848 7560TIP3 OH279253 3.787 4.086 8.871 -0.6273 0.4500 0.9291 7560TIP3 H179254 3.720 4.136 8.824 0.7182 0.9231 -0.5758 7560TIP3 H279255 3.818 4.022 8.807 -0.8759 -0.9924 2.1837 7561TIP3 OH279256 6.054 10.446 3.430 0.3349 0.6939 -0.3383 7561TIP3 H179257 6.060 10.467 3.337 -0.1970 -0.3605 -0.6224 7561TIP3 H279258 6.083 10.355 3.436 -1.4999 0.1082 0.2409 7562TIP3 OH279259 5.651 7.325 11.271 0.0318 -0.1774 0.3929 7562TIP3 H179260 5.682 7.367 11.191 -0.0145 1.6614 1.2811 7562TIP3 H279261 5.652 7.232 11.251 -1.9257 0.2768 -2.4492 7563TIP3 OH279262 10.523 8.658 10.054 -0.4692 -0.1298 -0.1871 7563TIP3 H179263 10.488 8.607 10.127 -1.0053 1.4128 0.6793 7563TIP3 H279264 10.465 8.638 9.980 0.3986 -2.1193 -0.3727 7564TIP3 OH279265 6.337 3.739 2.315 0.1220 -0.3239 0.3448 7564TIP3 H179266 6.337 3.648 2.284 -1.1920 -0.5764 1.0021 7564TIP3 H279267 6.307 3.790 2.240 -0.5855 -0.6302 0.4047 7565TIP3 OH279268 11.818 0.196 10.642 0.2192 0.1296 -0.3202 7565TIP3 H179269 11.842 0.287 10.660 -0.0294 0.7549 -2.8061 7565TIP3 H279270 11.770 0.200 10.560 0.5170 -2.3123 -0.6733 7566TIP3 OH279271 5.111 10.702 2.713 -0.0267 0.1680 0.0977 7566TIP3 H179272 5.065 10.757 2.650 2.4288 1.8858 -0.3392 7566TIP3 H279273 5.087 10.739 2.799 0.1177 0.7008 -0.0889 7567TIP3 OH279274 10.582 1.602 11.942 0.0496 -0.2921 0.1832 7567TIP3 H179275 10.501 1.622 11.989 0.0487 0.2418 -0.0326 7567TIP3 H279276 10.651 1.613 12.007 -0.1508 -2.2851 0.7932 7568TIP3 OH279277 10.858 0.460 11.105 0.6469 -0.1882 0.4620 7568TIP3 H179278 10.903 0.541 11.131 -1.1040 1.4754 -1.2801 7568TIP3 H279279 10.819 0.427 11.186 -0.6721 2.1492 0.8672 7569TIP3 OH279280 3.957 10.445 3.253 0.6502 -0.1567 -0.1791 7569TIP3 H179281 3.958 10.351 3.233 1.6425 -0.1124 -0.3971 7569TIP3 H279282 3.869 10.461 3.287 0.9713 -1.4913 1.4406 7570TIP3 OH279283 1.274 1.305 4.387 -0.0890 -0.4573 -0.2654 7570TIP3 H179284 1.323 1.259 4.455 1.2799 0.7142 -0.4112 7570TIP3 H279285 1.330 1.379 4.363 -2.2555 1.3816 0.0568 7571TIP3 OH279286 11.172 6.896 11.578 0.3848 0.8508 -0.9481 7571TIP3 H179287 11.266 6.910 11.567 0.8291 -1.9640 -1.4684 7571TIP3 H279288 11.159 6.892 11.673 1.5518 -2.3681 -0.8019 7572TIP3 OH279289 11.442 0.471 3.954 0.1642 0.1001 0.1851 7572TIP3 H179290 11.356 0.477 3.996 0.0437 -2.5014 0.4651 7572TIP3 H279291 11.491 0.411 4.010 0.8465 -1.5129 -2.0436 7573TIP3 OH279292 2.917 11.828 4.020 0.4254 0.3789 0.6260 7573TIP3 H179293 2.989 11.777 3.982 0.6046 -0.5309 2.1025 7573TIP3 H279294 2.928 11.819 4.114 0.0411 2.6179 0.9489 7574TIP3 OH279295 5.893 8.171 1.600 -0.3808 -0.0314 -0.1461 7574TIP3 H179296 5.842 8.234 1.549 -1.2888 -1.2546 -0.8137 7574TIP3 H279297 5.836 8.148 1.673 0.6352 1.1801 1.0699 7575TIP3 OH279298 0.402 7.216 11.966 -0.1477 0.4394 -0.5973 7575TIP3 H179299 0.347 7.177 11.898 -0.7202 1.7675 -0.9286 7575TIP3 H279300 0.354 7.201 12.048 0.0405 -0.2526 -0.6058 7576TIP3 OH279301 11.763 10.504 8.757 -0.1687 0.1956 -0.3853 7576TIP3 H179302 11.821 10.515 8.833 1.2723 0.1625 -1.4486 7576TIP3 H279303 11.820 10.473 8.687 -1.7483 -1.2665 -1.0914 7577TIP3 OH279304 7.056 5.481 0.634 0.1818 0.0078 0.2302 7577TIP3 H179305 7.013 5.566 0.644 0.3989 0.2494 -0.7212 7577TIP3 H279306 7.145 5.495 0.664 -0.4380 -0.5800 2.5186 7578TIP3 OH279307 8.624 3.344 8.548 0.6614 0.2026 0.6951 7578TIP3 H179308 8.663 3.342 8.635 4.0689 -0.0392 -0.6762 7578TIP3 H279309 8.616 3.253 8.522 -0.6766 0.2589 0.8258 7579TIP3 OH279310 5.788 1.236 1.429 0.3879 -0.6307 -0.0434 7579TIP3 H179311 5.850 1.221 1.357 -1.7756 -1.3222 -1.8949 7579TIP3 H279312 5.790 1.155 1.480 0.6631 -0.8371 -0.3777 7580TIP3 OH279313 10.427 3.430 9.156 -0.3599 0.1714 0.8212 7580TIP3 H179314 10.408 3.339 9.135 -1.9696 0.3006 1.6000 7580TIP3 H279315 10.473 3.463 9.078 0.3459 -1.3108 0.5826 7581TIP3 OH279316 3.091 0.177 11.498 0.3627 -0.4606 -0.2880 7581TIP3 H179317 3.179 0.141 11.511 0.4534 -0.9398 -1.9394 7581TIP3 H279318 3.041 0.104 11.461 -1.1277 -0.5840 1.7999 7582TIP3 OH279319 3.212 5.778 3.497 0.4169 -0.1761 0.0748 7582TIP3 H179320 3.213 5.828 3.579 0.9374 0.1631 -0.1310 7582TIP3 H279321 3.178 5.840 3.432 1.9986 0.2500 -0.3832 7583TIP3 OH279322 0.917 8.203 11.677 0.5053 -0.1765 -0.3975 7583TIP3 H179323 1.003 8.242 11.662 0.9044 -1.3040 -1.2119 7583TIP3 H279324 0.934 8.129 11.736 0.1364 -0.5091 -0.6998 7584TIP3 OH279325 4.558 7.998 3.443 0.3573 0.2713 -0.1005 7584TIP3 H179326 4.583 7.973 3.354 0.7720 0.8676 -0.1678 7584TIP3 H279327 4.538 8.092 3.436 0.0871 0.2483 0.3686 7585TIP3 OH279328 10.250 11.041 11.511 0.3284 0.3901 0.7610 7585TIP3 H179329 10.257 11.069 11.420 -0.7655 -0.8889 0.2465 7585TIP3 H279330 10.156 11.035 11.527 0.4978 0.6917 2.0185 7586TIP3 OH279331 2.181 4.417 2.004 -0.1030 0.3817 0.6203 7586TIP3 H179332 2.176 4.485 2.072 -2.7865 -0.2654 1.2066 7586TIP3 H279333 2.146 4.460 1.926 0.2189 0.2745 0.4151 7587TIP3 OH279334 10.782 1.978 12.747 -0.0256 0.3016 0.1057 7587TIP3 H179335 10.877 1.969 12.747 0.0648 0.8130 -2.0321 7587TIP3 H279336 10.761 2.017 12.662 -2.2746 -1.3473 -0.2105 7588TIP3 OH279337 3.445 11.331 3.215 -0.0229 0.8270 -0.1327 7588TIP3 H179338 3.400 11.372 3.141 -0.8593 -0.0765 -0.1433 7588TIP3 H279339 3.536 11.325 3.187 0.0012 2.0747 -0.3834 7589TIP3 OH279340 3.046 6.834 11.741 0.2036 0.5278 -0.0896 7589TIP3 H179341 3.005 6.800 11.820 -0.0785 -0.0787 -0.4922 7589TIP3 H279342 3.121 6.776 11.726 0.4354 0.8280 -0.0923 7590TIP3 OH279343 1.522 3.782 2.304 0.1951 -0.3181 -0.7546 7590TIP3 H179344 1.524 3.693 2.338 1.2200 -0.5220 -1.2827 7590TIP3 H279345 1.435 3.792 2.267 -0.0209 -1.0106 -0.4483 7591TIP3 OH279346 11.154 11.034 8.600 0.1711 -0.2331 0.0224 7591TIP3 H179347 11.084 11.069 8.545 0.3303 -1.9279 -1.3911 7591TIP3 H279348 11.134 11.064 8.688 -0.8196 1.5392 -0.7584 7592TIP3 OH279349 2.492 10.448 9.027 0.0771 0.5658 0.4145 7592TIP3 H179350 2.433 10.395 8.973 1.3265 -0.2908 -0.1575 7592TIP3 H279351 2.436 10.486 9.094 -1.4071 1.0779 -1.0585 7593TIP3 OH279352 4.276 7.327 8.262 0.7373 -0.2278 0.3049 7593TIP3 H179353 4.211 7.345 8.194 2.2839 -0.7753 -1.3954 7593TIP3 H279354 4.355 7.301 8.214 2.0194 -0.2688 2.3085 7594TIP3 OH279355 5.785 2.477 11.664 0.0873 0.3727 -1.0622 7594TIP3 H179356 5.711 2.488 11.605 -0.1667 -0.0441 -0.8316 7594TIP3 H279357 5.765 2.532 11.739 0.3922 0.8733 -1.3432 7595TIP3 OH279358 2.739 4.608 12.013 -0.2882 -0.1093 -0.3324 7595TIP3 H179359 2.664 4.566 12.055 0.7133 -1.2361 0.3715 7595TIP3 H279360 2.714 4.614 11.921 -1.9631 1.1718 0.1533 7596TIP3 OH279361 4.933 5.107 11.358 0.8440 0.7173 0.0161 7596TIP3 H179362 4.957 5.168 11.428 0.5386 0.0300 0.7395 7596TIP3 H279363 4.882 5.159 11.297 2.0219 1.5926 -0.2652 7597TIP3 OH279364 11.185 8.428 10.953 0.2437 0.2163 0.3254 7597TIP3 H179365 11.274 8.398 10.972 0.4487 1.0053 0.6730 7597TIP3 H279366 11.187 8.522 10.973 0.0059 0.7750 -1.9534 7598TIP3 OH279367 6.920 2.015 8.565 0.6857 -0.2037 -0.3573 7598TIP3 H179368 6.992 2.052 8.514 -0.0436 0.6969 -0.7522 7598TIP3 H279369 6.842 2.029 8.512 0.3326 -2.1568 -0.4303 7599TIP3 OH279370 10.565 0.451 11.659 -0.6037 -0.4502 -0.3949 7599TIP3 H179371 10.557 0.506 11.737 -1.8888 -1.7304 0.4227 7599TIP3 H279372 10.548 0.511 11.586 -0.6010 0.5213 0.3836 7600TIP3 OH279373 4.718 8.411 9.476 -0.1509 -0.2728 0.0185 7600TIP3 H179374 4.682 8.324 9.492 -0.9101 -0.0817 -0.6178 7600TIP3 H279375 4.648 8.459 9.433 -0.1457 1.0360 1.4135 7601TIP3 OH279376 0.698 5.733 2.216 0.7421 0.3385 0.0126 7601TIP3 H179377 0.727 5.775 2.297 0.7663 -0.2516 0.3166 7601TIP3 H279378 0.777 5.728 2.162 0.9081 -0.0266 0.2904 7602TIP3 OH279379 0.128 3.457 3.667 -0.2085 -0.2893 0.0801 7602TIP3 H179380 0.200 3.400 3.642 0.3776 0.9229 -1.1136 7602TIP3 H279381 0.061 3.442 3.600 -0.2115 0.1274 -0.0143 7603TIP3 OH279382 4.210 10.924 12.935 -0.3975 0.3464 -0.3136 7603TIP3 H179383 4.225 10.838 12.896 -1.4469 -0.8217 1.7159 7603TIP3 H279384 4.150 10.967 12.875 -0.7062 -0.7681 -0.8315 7604TIP3 OH279385 10.923 5.482 10.668 -0.3542 -0.1495 0.0017 7604TIP3 H179386 10.853 5.429 10.707 -0.3012 0.8230 1.5352 7604TIP3 H279387 10.880 5.532 10.599 -0.8392 -0.6816 -0.0833 7605TIP3 OH279388 8.542 11.252 3.347 -0.1041 -0.0068 -0.1180 7605TIP3 H179389 8.600 11.221 3.278 -0.9954 -0.4617 -0.6886 7605TIP3 H279390 8.575 11.210 3.427 1.1790 0.8415 -0.1851 7606TIP3 OH279391 7.455 2.206 11.773 0.0607 0.1929 -0.1400 7606TIP3 H179392 7.363 2.233 11.779 0.2215 0.4453 1.8425 7606TIP3 H279393 7.498 2.255 11.842 1.5272 -0.6440 -0.4301 7607TIP3 OH279394 5.530 4.579 12.860 -0.0506 -0.3677 -0.5442 7607TIP3 H179395 5.493 4.548 12.942 1.2894 1.1497 0.7020 7607TIP3 H279396 5.527 4.503 12.802 -3.2940 -0.8403 0.0346 7608TIP3 OH279397 11.340 1.600 10.859 0.9040 -0.1361 -0.0903 7608TIP3 H179398 11.394 1.524 10.882 0.8011 0.4142 2.1821 7608TIP3 H279399 11.397 1.675 10.876 0.5172 0.3681 -0.9295 7609TIP3 OH279400 3.413 0.017 2.817 -0.2762 0.7209 -0.2529 7609TIP3 H179401 3.446 0.107 2.812 -1.2379 1.1472 0.6675 7609TIP3 H279402 3.465 -0.032 2.753 3.8748 0.8336 2.6149 7610TIP3 OH279403 9.103 7.961 5.141 -0.2653 0.4688 0.5876 7610TIP3 H179404 9.174 7.910 5.180 -0.4027 1.1496 1.7613 7610TIP3 H279405 9.141 8.048 5.127 -0.7836 0.7538 0.9490 7611TIP3 OH279406 6.435 10.193 0.342 -0.5574 0.0365 -0.5109 7611TIP3 H179407 6.447 10.276 0.388 1.3371 0.2532 -1.2932 7611TIP3 H279408 6.482 10.129 0.396 0.6307 0.0757 -1.4411 7612TIP3 OH279409 2.099 4.884 10.492 -0.1967 0.4093 0.1874 7612TIP3 H179410 2.044 4.829 10.549 -0.1686 -0.1190 -0.2800 7612TIP3 H279411 2.129 4.824 10.423 -0.4584 1.0946 -0.5457 7613TIP3 OH279412 4.601 4.741 2.309 -0.0867 0.7367 0.2617 7613TIP3 H179413 4.599 4.829 2.273 -0.9292 -0.0726 -1.8798 7613TIP3 H279414 4.684 4.735 2.356 0.7320 2.1770 -0.9152 7614TIP3 OH279415 8.399 10.938 10.716 0.2204 -0.0910 0.4903 7614TIP3 H179416 8.419 10.930 10.810 1.0405 0.1335 0.3390 7614TIP3 H279417 8.332 10.872 10.701 0.1012 -0.1544 1.2325 7615TIP3 OH279418 1.426 11.506 11.966 0.1979 0.2399 0.0837 7615TIP3 H179419 1.341 11.539 11.935 0.5635 -0.1622 -1.4027 7615TIP3 H279420 1.485 11.581 11.961 -0.0311 0.5118 1.0918 7616TIP3 OH279421 2.344 8.179 4.306 -0.0154 -0.2146 -0.3681 7616TIP3 H179422 2.369 8.226 4.226 -1.6029 0.7726 -0.3204 7616TIP3 H279423 2.367 8.240 4.377 0.8168 -0.8341 -0.0888 7617TIP3 OH279424 4.723 7.891 4.762 0.6614 0.3015 -0.5065 7617TIP3 H179425 4.700 7.806 4.724 0.2180 -0.4795 1.4395 7617TIP3 H279426 4.818 7.896 4.752 0.8740 -1.0574 0.5457 7618TIP3 OH279427 5.434 5.925 12.683 0.3254 -0.0967 0.8586 7618TIP3 H179428 5.493 5.995 12.713 0.5716 0.0918 -0.0353 7618TIP3 H279429 5.366 5.920 12.750 0.2970 1.0231 0.9297 7619TIP3 OH279430 10.228 2.354 1.499 0.3230 -0.6908 -0.1104 7619TIP3 H179431 10.165 2.414 1.539 0.2136 0.0519 -1.3441 7619TIP3 H279432 10.204 2.351 1.406 1.3575 -1.3499 -0.3830 7620TIP3 OH279433 3.422 5.380 4.666 -0.2957 0.0536 0.9429 7620TIP3 H179434 3.470 5.334 4.735 0.2782 -3.0956 -1.3215 7620TIP3 H279435 3.330 5.367 4.688 -0.1291 0.1188 1.7126 7621TIP3 OH279436 6.799 5.063 4.291 -0.1450 -0.6238 -0.4639 7621TIP3 H179437 6.721 5.103 4.330 0.8479 0.4743 0.4715 7621TIP3 H279438 6.765 4.993 4.236 -1.7636 -0.4623 0.2783 7622TIP3 OH279439 3.046 10.105 11.103 0.7436 0.6742 0.5735 7622TIP3 H179440 3.098 10.129 11.180 -0.0630 1.8064 0.7872 7622TIP3 H279441 3.012 10.018 11.123 1.6084 0.3993 0.9175 7623TIP3 OH279442 2.473 5.144 12.176 0.3653 0.7774 -0.5809 7623TIP3 H179443 2.486 5.050 12.163 1.0438 0.8566 -0.5011 7623TIP3 H279444 2.558 5.183 12.154 0.3241 1.2993 0.1774 7624TIP3 OH279445 7.856 9.373 9.124 -0.6578 0.2293 0.0704 7624TIP3 H179446 7.866 9.419 9.208 -1.1589 -0.0150 0.2655 7624TIP3 H279447 7.826 9.286 9.148 1.2081 -0.5429 -0.2358 7625TIP3 OH279448 10.295 2.351 12.623 0.7055 -0.2499 0.5145 7625TIP3 H179449 10.269 2.270 12.578 -0.4515 0.1824 0.3792 7625TIP3 H279450 10.370 2.325 12.677 2.9250 -0.5602 -2.4351 7626TIP3 OH279451 1.798 9.102 1.527 -0.6740 -0.0824 0.1175 7626TIP3 H179452 1.868 9.041 1.504 0.6771 2.0227 -1.7660 7626TIP3 H279453 1.840 9.164 1.587 -1.8732 -0.5988 1.5659 7627TIP3 OH279454 3.632 11.320 0.166 0.3000 -0.0821 0.1743 7627TIP3 H179455 3.576 11.243 0.178 1.8227 -1.9446 -3.2143 7627TIP3 H279456 3.715 11.296 0.206 0.5491 0.1085 -0.2245 7628TIP3 OH279457 0.408 9.636 9.149 -0.4586 -0.2535 0.0779 7628TIP3 H179458 0.465 9.597 9.083 -1.4297 1.2887 -1.8056 7628TIP3 H279459 0.327 9.656 9.101 -1.3267 0.6522 1.8271 7629TIP3 OH279460 3.022 9.867 10.856 0.1314 0.3726 0.2913 7629TIP3 H179461 3.037 9.887 10.764 1.7610 -0.0314 0.4294 7629TIP3 H279462 3.094 9.808 10.879 -0.4346 0.2118 1.7419 7630TIP3 OH279463 4.587 0.033 10.079 0.5037 -0.5576 -0.7139 7630TIP3 H179464 4.649 0.030 10.006 1.2609 -1.7060 -0.0774 7630TIP3 H279465 4.638 0.003 10.155 -0.2942 0.4620 0.2706 7631TIP3 OH279466 6.777 1.948 2.062 -0.0086 0.7214 -0.6374 7631TIP3 H179467 6.695 1.922 2.104 0.1813 0.9670 -0.1070 7631TIP3 H279468 6.813 1.866 2.028 0.4768 0.3110 0.8283 7632TIP3 OH279469 6.198 11.821 1.890 0.7922 -0.3040 -0.5671 7632TIP3 H179470 6.225 11.806 1.980 -0.6926 1.8364 0.3150 7632TIP3 H279471 6.280 11.824 1.840 1.7011 -0.4900 0.8680 7633TIP3 OH279472 0.455 11.849 10.310 -0.1534 -0.1301 0.1492 7633TIP3 H179473 0.522 11.819 10.372 2.1872 -2.8264 -3.3394 7633TIP3 H279474 0.390 11.779 10.310 -0.6870 0.3638 0.3142 7634TIP3 OH279475 2.237 8.235 4.612 0.3038 0.3464 -0.7130 7634TIP3 H179476 2.307 8.299 4.596 1.4028 -0.0245 2.1509 7634TIP3 H279477 2.161 8.289 4.634 0.8139 0.7393 0.1713 7635TIP3 OH279478 0.859 7.167 3.539 0.4155 0.2039 -0.1690 7635TIP3 H179479 0.829 7.174 3.629 -1.0083 0.2580 -0.6222 7635TIP3 H279480 0.899 7.080 3.533 1.1988 0.4915 0.6856 7636TIP3 OH279481 9.004 8.367 10.273 -0.1459 0.3532 -0.1591 7636TIP3 H179482 9.051 8.313 10.209 -0.1842 0.5262 -0.3340 7636TIP3 H279483 9.028 8.329 10.358 1.2388 1.1399 -0.1619 7637TIP3 OH279484 9.883 10.655 11.108 -0.2710 -0.3680 -0.5539 7637TIP3 H179485 9.973 10.625 11.115 -0.2152 -0.5864 -1.9398 7637TIP3 H279486 9.834 10.600 11.170 0.6231 0.2091 0.7117 7638TIP3 OH279487 10.566 1.840 1.070 0.7275 0.3815 0.0639 7638TIP3 H179488 10.609 1.918 1.104 1.1555 0.7742 -1.2817 7638TIP3 H279489 10.623 1.768 1.097 0.7185 0.6078 0.6980 7639TIP3 OH279490 11.216 11.470 8.525 0.0601 -0.6669 0.5697 7639TIP3 H179491 11.178 11.530 8.588 1.1017 2.8151 -1.7679 7639TIP3 H279492 11.145 11.452 8.463 0.2858 0.0754 0.0685 7640TIP3 OH279493 10.460 1.320 9.237 0.0497 -0.6287 0.6240 7640TIP3 H179494 10.370 1.352 9.246 -1.1353 -3.6158 0.5662 7640TIP3 H279495 10.510 1.374 9.297 -2.0200 0.3016 1.6334 7641TIP3 OH279496 0.629 8.751 2.456 0.0913 -0.0580 -0.0272 7641TIP3 H179497 0.612 8.819 2.390 0.6503 0.5488 0.4515 7641TIP3 H279498 0.716 8.772 2.490 0.9113 -1.8661 -0.9037 7642TIP3 OH279499 8.711 5.182 0.193 -0.4315 -0.0433 0.3204 7642TIP3 H179500 8.802 5.169 0.168 0.3862 0.2556 2.9301 7642TIP3 H279501 8.708 5.165 0.287 -2.3104 3.5555 1.1047 7643TIP3 OH279502 0.566 6.233 2.546 0.0846 0.0129 0.9502 7643TIP3 H179503 0.643 6.200 2.500 0.4607 -0.0523 1.6153 7643TIP3 H279504 0.522 6.289 2.482 0.0343 -0.8844 0.1801 7644TIP3 OH279505 7.914 5.840 5.115 0.0163 -0.1575 -0.5291 7644TIP3 H179506 7.964 5.920 5.133 0.2470 0.1175 -2.2185 7644TIP3 H279507 7.866 5.823 5.196 -1.3995 2.6715 -0.6641 7645TIP3 OH279508 2.303 0.887 1.443 0.0368 0.0818 0.1031 7645TIP3 H179509 2.287 0.850 1.530 0.6990 -1.5972 -0.4363 7645TIP3 H279510 2.221 0.931 1.421 -1.6732 -2.8880 -0.0190 7646TIP3 OH279511 6.923 8.723 12.821 -0.6686 -0.0811 0.2538 7646TIP3 H179512 6.974 8.742 12.899 -0.4164 -1.9873 0.6073 7646TIP3 H279513 6.896 8.808 12.787 2.1808 0.9621 0.4349 7647TIP3 OH279514 2.059 0.127 0.695 -0.6530 -0.6359 -0.2493 7647TIP3 H179515 2.007 0.055 0.732 -1.9177 -1.0138 -2.5514 7647TIP3 H279516 2.111 0.085 0.626 -0.3021 0.4114 -0.6293 7648TIP3 OH279517 6.184 8.184 1.651 0.1321 0.2818 0.1078 7648TIP3 H179518 6.133 8.256 1.687 1.5726 1.7930 -0.7263 7648TIP3 H279519 6.124 8.142 1.589 -0.6679 0.9040 0.4285 7649TIP3 OH279520 6.342 5.499 11.441 -0.3327 0.2207 0.6947 7649TIP3 H179521 6.269 5.551 11.476 -1.2883 0.0943 -1.0166 7649TIP3 H279522 6.420 5.539 11.480 -1.2891 0.0597 2.9723 7650TIP3 OH279523 9.728 6.961 4.925 -0.1897 0.4266 -0.1694 7650TIP3 H179524 9.637 6.931 4.920 -0.4959 0.6383 2.6752 7650TIP3 H279525 9.774 6.890 4.968 0.8480 0.6557 -0.8731 7651TIP3 OH279526 2.411 11.570 4.583 -0.1035 0.4880 -0.0628 7651TIP3 H179527 2.499 11.587 4.616 -0.1066 -0.2591 0.3567 7651TIP3 H279528 2.413 11.480 4.551 -0.2598 1.0275 -1.6373 7652TIP3 OH279529 11.463 4.072 0.984 0.2829 0.2187 0.5099 7652TIP3 H179530 11.378 4.050 1.023 -0.5970 0.6737 -1.0886 7652TIP3 H279531 11.444 4.086 0.892 2.4970 -1.9071 -0.3489 7653TIP3 OH279532 0.850 2.382 10.737 -0.4591 -0.1649 0.0298 7653TIP3 H179533 0.791 2.450 10.704 0.9797 1.6706 1.0207 7653TIP3 H279534 0.839 2.384 10.832 0.8540 -0.0674 0.2091 7654TIP3 OH279535 1.905 2.124 9.679 0.3279 -0.2561 -0.4249 7654TIP3 H179536 1.953 2.063 9.735 0.3748 0.1580 -0.0085 7654TIP3 H279537 1.953 2.206 9.686 -0.3360 0.1216 -0.1309 7655TIP3 OH279538 6.785 10.968 2.350 0.2030 0.2614 -0.0706 7655TIP3 H179539 6.843 11.044 2.345 0.9120 -0.3191 -1.0828 7655TIP3 H279540 6.843 10.893 2.337 -0.6919 -0.3714 -0.4824 7656TIP3 OH279541 10.246 4.177 11.878 0.4031 -0.2072 0.1004 7656TIP3 H179542 10.201 4.195 11.795 1.9279 -0.3226 -0.7861 7656TIP3 H279543 10.305 4.251 11.890 -0.1809 0.0679 1.3696 7657TIP3 OH279544 1.035 5.680 0.135 0.0031 0.5363 0.5139 7657TIP3 H179545 0.942 5.680 0.112 -0.0914 -1.5198 0.7493 7657TIP3 H279546 1.072 5.608 0.085 1.1374 0.2845 1.6783 7658TIP3 OH279547 11.227 0.423 1.571 0.1917 -0.0848 -0.6209 7658TIP3 H179548 11.141 0.418 1.529 0.4617 -1.3323 -1.0626 7658TIP3 H279549 11.232 0.513 1.605 -1.3087 -0.0105 -0.5251 7659TIP3 OH279550 11.030 5.642 1.732 0.1248 0.3137 -0.4735 7659TIP3 H179551 11.087 5.708 1.692 2.0365 0.0521 1.6158 7659TIP3 H279552 11.088 5.567 1.748 -1.3143 -0.7658 -0.1200 7660TIP3 OH279553 4.399 4.960 10.182 0.1605 -0.1264 0.3650 7660TIP3 H179554 4.490 4.945 10.159 0.5407 -1.4509 2.4351 7660TIP3 H279555 4.349 4.907 10.120 0.4699 2.9244 -2.8037 7661TIP3 OH279556 10.167 6.054 3.537 -0.1364 -0.1779 -0.3775 7661TIP3 H179557 10.125 6.140 3.533 -0.9615 -0.5322 0.3800 7661TIP3 H279558 10.167 6.023 3.446 -0.6161 0.2499 -0.5281 7662TIP3 OH279559 3.554 8.146 1.357 -0.6891 -0.7902 -0.2647 7662TIP3 H179560 3.544 8.213 1.424 0.6454 -0.9774 0.1421 7662TIP3 H279561 3.514 8.068 1.395 -0.1928 -0.8200 0.2002 7663TIP3 OH279562 4.025 9.759 10.171 -0.6622 0.1691 -0.6646 7663TIP3 H179563 4.076 9.683 10.198 -0.5926 0.1236 -0.9221 7663TIP3 H279564 3.934 9.734 10.188 -0.7165 -0.3422 -1.6359 7664TIP3 OH279565 8.389 7.438 12.116 0.7010 -0.4673 -0.4802 7664TIP3 H179566 8.295 7.428 12.131 0.7683 -2.2428 -1.0579 7664TIP3 H279567 8.429 7.415 12.200 0.7166 -2.5873 -1.0198 7665TIP3 OH279568 3.309 0.617 1.612 -0.6313 0.4927 -0.1557 7665TIP3 H179569 3.370 0.648 1.679 -0.1555 0.7019 -0.6778 7665TIP3 H279570 3.315 0.522 1.616 2.0863 0.4741 -2.2685 7666TIP3 OH279571 9.536 3.280 11.894 0.8346 -0.0276 -0.4475 7666TIP3 H179572 9.569 3.297 11.982 -0.7960 -0.3282 0.2582 7666TIP3 H279573 9.453 3.329 11.890 0.7053 -0.3294 -1.6735 7667TIP3 OH279574 4.943 8.544 0.199 -0.2905 -0.2278 0.0141 7667TIP3 H179575 4.960 8.456 0.234 0.7973 -1.2597 -2.8171 7667TIP3 H279576 4.860 8.569 0.239 0.1709 -1.8189 2.1693 7668TIP3 OH279577 5.513 7.145 10.945 0.7093 -0.1612 -0.8122 7668TIP3 H179578 5.560 7.164 10.864 1.1583 -0.7163 -0.6908 7668TIP3 H279579 5.568 7.080 10.989 0.0183 -0.5304 -0.4837 7669TIP3 OH279580 2.390 4.199 8.792 -0.0733 0.5728 0.2775 7669TIP3 H179581 2.402 4.104 8.797 2.0804 0.6436 -1.5814 7669TIP3 H279582 2.388 4.228 8.883 -2.0534 -1.3367 0.9171 7670TIP3 OH279583 5.741 2.986 2.952 -0.4511 0.0950 0.0264 7670TIP3 H179584 5.774 2.906 2.993 -1.0939 0.2247 0.8362 7670TIP3 H279585 5.782 2.988 2.866 -0.3147 -1.0339 0.0505 7671TIP3 OH279586 6.896 10.367 8.540 -0.5951 0.4783 0.0557 7671TIP3 H179587 6.949 10.343 8.616 0.8844 0.3251 -0.9790 7671TIP3 H279588 6.935 10.318 8.468 -1.3456 1.3786 -0.9835 7672TIP3 OH279589 11.321 6.117 9.670 -0.4264 -0.6751 -0.0675 7672TIP3 H179590 11.268 6.038 9.676 -1.2352 -0.0651 1.7803 7672TIP3 H279591 11.308 6.161 9.754 0.3333 1.2141 -0.8685 7673TIP3 OH279592 6.980 4.583 12.396 -0.5374 -0.0692 -0.2619 7673TIP3 H179593 7.071 4.612 12.403 -1.0945 1.5209 0.9851 7673TIP3 H279594 6.938 4.648 12.340 -1.5633 1.0369 1.6822 7674TIP3 OH279595 8.213 9.217 4.497 0.2732 0.2957 0.7953 7674TIP3 H179596 8.152 9.268 4.550 -0.5967 0.4141 -0.2619 7674TIP3 H279597 8.161 9.143 4.465 1.1063 -0.4300 1.0724 7675TIP3 OH279598 5.089 5.732 0.122 0.1261 0.0546 -0.2147 7675TIP3 H179599 5.128 5.645 0.116 0.3385 0.1291 0.0646 7675TIP3 H279600 5.000 5.721 0.090 0.7887 0.1628 -2.2705 7676TIP3 OH279601 11.416 0.271 2.214 -0.2621 -0.4292 0.0372 7676TIP3 H179602 11.355 0.280 2.288 0.6313 0.5449 0.6833 7676TIP3 H279603 11.503 0.274 2.254 0.2583 0.8927 -1.1073 7677TIP3 OH279604 1.570 4.814 10.292 -0.3881 -0.0205 -0.0366 7677TIP3 H179605 1.508 4.742 10.282 -0.7819 0.4134 -0.8522 7677TIP3 H279606 1.523 4.890 10.256 0.8894 0.1789 -1.3363 7678TIP3 OH279607 6.948 3.720 12.147 -0.1057 0.4251 -0.4109 7678TIP3 H179608 6.990 3.804 12.132 0.1436 0.6246 1.2921 7678TIP3 H279609 6.967 3.670 12.067 1.4489 1.2648 -0.6128 7679TIP3 OH279610 1.866 8.464 9.286 -0.2292 0.0811 -0.0376 7679TIP3 H179611 1.887 8.530 9.352 0.6510 -0.5312 0.3159 7679TIP3 H279612 1.803 8.406 9.329 1.6225 -1.3041 0.9066 7680TIP3 OH279613 5.638 1.630 7.804 0.2648 0.1627 0.0893 7680TIP3 H179614 5.579 1.557 7.788 -1.0681 1.5003 -1.3517 7680TIP3 H279615 5.584 1.708 7.792 1.5696 1.4258 1.8438 7681TIP3 OH279616 6.847 8.351 12.032 0.1443 0.4105 0.2708 7681TIP3 H179617 6.773 8.403 12.002 0.3852 0.5467 -0.0947 7681TIP3 H279618 6.848 8.275 11.973 0.0287 0.1813 0.5559 7682TIP3 OH279619 4.230 9.360 2.019 -0.3214 0.5141 0.1399 7682TIP3 H179620 4.261 9.395 1.936 -0.4791 0.9669 0.2689 7682TIP3 H279621 4.241 9.265 2.011 0.3169 0.6020 -0.1325 7683TIP3 OH279622 3.911 8.142 9.212 -0.2307 -0.4839 -0.1155 7683TIP3 H179623 3.999 8.125 9.246 -0.5321 -1.2694 0.2985 7683TIP3 H279624 3.922 8.214 9.151 0.8336 -1.0572 -0.6239 7684TIP3 OH279625 8.015 10.067 10.071 0.0783 0.0061 -0.2676 7684TIP3 H179626 7.941 10.025 10.027 -1.4279 1.2587 0.9294 7684TIP3 H279627 7.974 10.127 10.134 2.1146 1.6419 -0.4038 7685TIP3 OH279628 10.618 2.464 12.552 -0.4466 0.2147 0.5041 7685TIP3 H179629 10.693 2.488 12.498 -0.4103 -1.4527 -0.2591 7685TIP3 H279630 10.551 2.529 12.531 0.3605 0.9705 0.2327 7686TIP3 OH279631 3.869 7.889 9.016 -0.2657 0.1109 -0.4472 7686TIP3 H179632 3.921 7.887 9.096 -0.5296 0.2199 -0.2723 7686TIP3 H279633 3.804 7.958 9.031 -0.3180 0.1307 -0.7520 7687TIP3 OH279634 7.724 9.700 9.398 -0.0949 -0.2212 -0.1888 7687TIP3 H179635 7.683 9.615 9.382 -1.2840 0.4598 -0.9050 7687TIP3 H279636 7.725 9.743 9.312 3.6874 -0.8081 -0.6190 7688TIP3 OH279637 5.278 10.716 10.156 0.0103 0.4586 0.8480 7688TIP3 H179638 5.282 10.643 10.218 -0.2639 0.2933 0.6715 7688TIP3 H279639 5.215 10.689 10.090 1.9502 -0.3699 -0.7936 7689TIP3 OH279640 0.371 7.960 12.241 0.8826 0.2805 -0.2963 7689TIP3 H179641 0.461 7.944 12.269 0.5777 -0.2461 0.4060 7689TIP3 H279642 0.346 7.881 12.193 0.5254 0.0807 0.2123 7690TIP3 OH279643 4.146 4.173 12.024 -0.3437 -0.0128 -0.3987 7690TIP3 H179644 4.185 4.129 11.948 -0.8052 -1.8099 0.3410 7690TIP3 H279645 4.219 4.183 12.086 -0.3635 -0.3297 -0.3227 7691TIP3 OH279646 5.845 6.135 1.867 -0.3085 -0.2352 -0.1933 7691TIP3 H179647 5.850 6.225 1.834 -1.8233 -0.6199 -1.6208 7691TIP3 H279648 5.936 6.106 1.870 0.1947 1.2621 0.0849 7692TIP3 OH279649 2.199 5.979 8.307 0.4942 0.9150 -0.0676 7692TIP3 H179650 2.295 5.976 8.299 0.4730 -1.2041 -0.0171 7692TIP3 H279651 2.173 5.888 8.318 -1.3149 1.6397 2.6510 7693TIP3 OH279652 4.649 3.199 11.723 -0.2023 0.1005 0.2215 7693TIP3 H179653 4.601 3.279 11.704 2.0328 1.1526 -1.4628 7693TIP3 H279654 4.609 3.165 11.803 -2.3645 1.9172 0.0022 7694TIP3 OH279655 3.632 10.109 3.506 0.2673 0.0323 -0.0953 7694TIP3 H179656 3.698 10.040 3.499 0.7563 0.6463 -2.7008 7694TIP3 H279657 3.663 10.166 3.576 1.8588 -0.3866 -0.4303 7695TIP3 OH279658 3.842 1.939 11.773 0.1031 0.0308 0.6839 7695TIP3 H179659 3.765 1.991 11.797 0.1624 0.5520 -0.2372 7695TIP3 H279660 3.810 1.878 11.707 0.6143 0.7181 -0.2259 7696TIP3 OH279661 2.463 10.935 2.048 -0.6401 -0.1043 -0.1185 7696TIP3 H179662 2.421 10.851 2.028 0.4345 -0.5536 -0.5206 7696TIP3 H279663 2.520 10.953 1.973 -2.7329 2.2778 -1.2953 7697TIP3 OH279664 10.188 1.533 10.488 -0.8963 -0.0954 -0.2445 7697TIP3 H179665 10.133 1.464 10.451 -1.0876 -0.3724 0.5402 7697TIP3 H279666 10.140 1.614 10.469 -2.2162 -0.4066 1.4449 7698TIP3 OH279667 8.831 1.136 8.967 0.2290 0.3313 -0.6450 7698TIP3 H179668 8.879 1.207 8.925 0.6021 0.5991 0.2231 7698TIP3 H279669 8.794 1.176 9.046 2.1841 -0.9261 0.9836 7699TIP3 OH279670 -0.000 11.412 11.293 -0.0818 0.5240 0.1633 7699TIP3 H179671 0.087 11.450 11.284 -0.1158 0.6009 0.1664 7699TIP3 H279672 -0.007 11.349 11.221 1.5205 -2.4345 2.3290 7700TIP3 OH279673 8.077 3.344 9.787 -0.8431 -0.6692 -0.3269 7700TIP3 H179674 8.016 3.410 9.820 -0.2879 -0.8166 1.0337 7700TIP3 H279675 8.037 3.261 9.811 -0.4024 -0.7751 0.0522 7701TIP3 OH279676 3.343 4.677 12.404 0.2323 -0.4176 -0.2854 7701TIP3 H179677 3.310 4.668 12.315 0.1393 1.3865 -0.4762 7701TIP3 H279678 3.273 4.644 12.460 1.0124 -3.3579 -0.8621 7702TIP3 OH279679 3.753 2.570 8.771 0.2396 -0.3041 0.3882 7702TIP3 H179680 3.794 2.636 8.716 -0.7727 0.6136 0.7141 7702TIP3 H279681 3.660 2.574 8.749 -0.3315 0.6276 2.6691 7703TIP3 OH279682 5.692 3.060 11.741 0.0670 0.2465 -0.0792 7703TIP3 H179683 5.679 2.998 11.669 -0.3122 1.3087 -0.9542 7703TIP3 H279684 5.627 3.128 11.726 -0.1438 0.4006 1.3909 7704TIP3 OH279685 0.375 10.405 2.990 -0.0125 0.2571 -0.0063 7704TIP3 H179686 0.288 10.364 2.985 -0.3653 1.1653 -2.0026 7704TIP3 H279687 0.363 10.478 3.051 -0.9346 0.9988 -1.0450 7705TIP3 OH279688 1.248 4.138 3.440 -0.4487 0.6226 0.0763 7705TIP3 H179689 1.226 4.103 3.354 -0.1188 -0.8810 0.5849 7705TIP3 H279690 1.168 4.125 3.492 -0.9217 2.2352 -0.1750 7706TIP3 OH279691 3.643 11.297 8.547 0.0356 -0.5621 -0.1263 7706TIP3 H179692 3.635 11.248 8.466 0.2104 0.8852 -1.0695 7706TIP3 H279693 3.579 11.257 8.606 -2.4447 0.3105 -2.0233 7707TIP3 OH279694 4.153 5.971 0.514 -0.4577 0.0822 -0.8351 7707TIP3 H179695 4.061 5.947 0.520 -0.7832 1.5008 2.2617 7707TIP3 H279696 4.154 6.066 0.526 1.3784 0.2122 -1.6240 7708TIP3 OH279697 6.086 6.277 1.896 0.7877 -0.1782 -0.2481 7708TIP3 H179698 6.142 6.273 1.818 0.5022 -1.0737 -0.4251 7708TIP3 H279699 6.146 6.267 1.969 1.0412 0.5085 -0.3580 7709TIP3 OH279700 3.893 8.577 0.545 -0.2086 -0.5414 0.5172 7709TIP3 H179701 3.964 8.555 0.606 -1.0307 1.1844 2.1960 7709TIP3 H279702 3.822 8.519 0.570 -0.2251 -0.4985 0.5714 7710TIP3 OH279703 1.096 9.714 2.307 0.2461 -0.3099 -0.0978 7710TIP3 H179704 1.030 9.672 2.251 0.7737 0.1898 -1.1200 7710TIP3 H279705 1.134 9.783 2.252 -0.5847 1.5273 1.5345 7711TIP3 OH279706 10.225 10.796 12.147 0.7251 0.3378 -0.6343 7711TIP3 H179707 10.168 10.855 12.098 1.5059 0.5494 -1.3221 7711TIP3 H279708 10.176 10.714 12.154 -0.7393 1.2758 1.0635 7712TIP3 OH279709 1.348 2.148 4.101 -0.0781 0.5794 -0.3530 7712TIP3 H179710 1.358 2.170 4.009 -0.4428 -1.3062 -0.8838 7712TIP3 H279711 1.418 2.085 4.119 -1.2001 -0.5877 0.0937 7713TIP3 OH279712 9.605 6.160 1.252 0.4845 0.5404 0.0980 7713TIP3 H179713 9.544 6.098 1.292 -0.0712 1.4285 0.6564 7713TIP3 H279714 9.570 6.246 1.275 1.3204 1.0645 -0.5479 7714TIP3 OH279715 0.777 9.240 10.474 0.7239 -0.6248 0.4530 7714TIP3 H179716 0.731 9.157 10.487 1.0210 -0.9995 -0.7751 7714TIP3 H279717 0.854 9.234 10.530 1.3468 -1.6872 -0.4650 7715TIP3 OH279718 5.167 7.865 10.841 0.2024 0.1484 -0.3972 7715TIP3 H179719 5.208 7.835 10.760 1.8879 1.8769 -0.2808 7715TIP3 H279720 5.104 7.932 10.813 1.1484 1.1103 -0.2922 7716TIP3 OH279721 5.523 6.858 8.109 -0.5496 -0.2280 -0.2111 7716TIP3 H179722 5.468 6.799 8.161 2.0409 -1.7887 0.9802 7716TIP3 H279723 5.522 6.821 8.021 -1.2463 -0.3284 -0.1675 7717TIP3 OH279724 7.223 7.498 4.511 0.0177 -0.4612 -0.4585 7717TIP3 H179725 7.140 7.484 4.557 -0.3393 0.5328 -0.7566 7717TIP3 H279726 7.266 7.413 4.512 -0.5120 -0.7291 0.6694 7718TIP3 OH279727 9.648 1.039 9.197 0.1357 0.9268 0.4768 7718TIP3 H179728 9.603 1.015 9.278 -2.0397 1.2590 -0.5532 7718TIP3 H279729 9.698 0.960 9.173 0.1645 0.5572 1.6957 7719TIP3 OH279730 0.196 2.849 9.267 -0.0706 0.1246 0.2371 7719TIP3 H179731 0.101 2.858 9.269 -0.1550 -0.4745 -0.3059 7719TIP3 H279732 0.211 2.758 9.293 0.3050 0.0198 -0.3344 7720TIP3 OH279733 0.129 9.269 3.366 -0.2119 0.2879 -0.1711 7720TIP3 H179734 0.076 9.326 3.309 1.3927 0.0783 -1.9680 7720TIP3 H279735 0.215 9.267 3.324 0.2617 -2.1097 0.7847 7721TIP3 OH279736 7.874 0.453 0.665 -0.2394 -0.2112 -0.0336 7721TIP3 H179737 7.907 0.541 0.685 2.0306 -0.5247 -1.9391 7721TIP3 H279738 7.912 0.398 0.734 1.0720 -0.1524 -0.6823 7722TIP3 OH279739 8.198 10.690 12.244 0.0767 0.0819 0.1700 7722TIP3 H179740 8.230 10.731 12.163 -0.0504 0.3926 0.2758 7722TIP3 H279741 8.160 10.607 12.215 -0.0849 0.2495 -0.1096 7723TIP3 OH279742 11.105 7.201 1.675 0.0985 0.3927 0.4909 7723TIP3 H179743 11.107 7.131 1.740 -1.4549 1.0777 1.3206 7723TIP3 H279744 11.033 7.177 1.616 -0.8147 1.5191 1.1007 7724TIP3 OH279745 5.858 11.158 10.204 0.3571 0.0350 -0.0340 7724TIP3 H179746 5.840 11.238 10.254 -0.4395 0.7804 -1.4579 7724TIP3 H279747 5.918 11.185 10.135 1.9769 -1.1280 0.8481 7725TIP3 OH279748 4.017 0.682 0.959 -0.3339 -0.1095 -0.5079 7725TIP3 H179749 4.008 0.677 0.864 0.2173 0.3802 -0.5902 7725TIP3 H279750 3.932 0.655 0.993 0.2142 -2.9116 -1.0665 7726TIP3 OH279751 9.122 3.303 4.198 0.2280 -0.7749 -0.2448 7726TIP3 H179752 9.036 3.285 4.159 -0.2894 0.4183 0.2823 7726TIP3 H279753 9.184 3.254 4.144 -0.7156 -1.1087 -1.0560 7727TIP3 OH279754 11.903 3.755 11.297 -0.0897 -0.7180 0.7547 7727TIP3 H179755 11.870 3.679 11.346 -1.3563 -2.9995 -3.1963 7727TIP3 H279756 11.825 3.794 11.259 0.8118 0.9830 0.5736 7728TIP3 OH279757 6.172 10.174 0.279 -0.2084 0.2065 0.6147 7728TIP3 H179758 6.131 10.107 0.334 0.9970 -1.0136 0.0848 7728TIP3 H279759 6.266 10.162 0.293 0.0501 1.7011 0.3723 7729TIP3 OH279760 1.045 3.641 4.609 0.3122 -0.8051 -1.2950 7729TIP3 H179761 0.982 3.590 4.557 1.0713 -1.5021 -1.5441 7729TIP3 H279762 1.104 3.576 4.646 -0.3995 -0.3621 0.7325 7730TIP3 OH279763 3.081 9.229 3.312 0.3120 0.0906 0.2066 7730TIP3 H179764 3.003 9.193 3.270 1.3568 -1.6193 -0.3361 7730TIP3 H279765 3.087 9.319 3.278 -1.4648 0.3064 0.3731 7731TIP3 OH279766 2.103 5.244 0.946 0.2881 0.5192 0.1536 7731TIP3 H179767 2.126 5.291 0.866 1.6079 -2.0576 -1.0920 7731TIP3 H279768 2.186 5.222 0.986 -0.2952 -0.1601 1.0300 7732TIP3 OH279769 2.209 4.688 0.639 0.3686 0.4495 0.2783 7732TIP3 H179770 2.239 4.599 0.659 1.7809 1.5069 3.4191 7732TIP3 H279771 2.136 4.703 0.699 -0.4597 1.1596 -0.8583 7733TIP3 OH279772 0.829 5.934 4.308 0.1296 -0.5525 -0.7544 7733TIP3 H179773 0.768 5.918 4.380 1.5765 -0.9806 0.4573 7733TIP3 H279774 0.838 6.029 4.305 0.4902 -0.5409 0.0760 7734TIP3 OH279775 2.244 5.741 8.839 0.5386 0.0492 -0.1455 7734TIP3 H179776 2.287 5.821 8.806 1.6751 -0.9044 -1.1058 7734TIP3 H279777 2.316 5.678 8.847 -0.3681 -0.9316 0.4241 7735TIP3 OH279778 8.144 1.704 1.612 -0.0463 -0.1331 0.3680 7735TIP3 H179779 8.158 1.610 1.601 1.0209 -0.0053 0.5478 7735TIP3 H279780 8.067 1.711 1.669 -2.0510 -0.8588 -2.0519 7736TIP3 OH279781 8.087 8.056 3.408 -0.2010 0.6001 -0.1312 7736TIP3 H179782 8.103 8.019 3.321 -2.8187 0.0748 -0.4511 7736TIP3 H279783 8.032 8.132 3.393 -0.8750 0.3690 1.0829 7737TIP3 OH279784 10.127 8.657 12.359 -0.5533 0.1434 0.0039 7737TIP3 H179785 10.153 8.742 12.323 -1.1500 0.1445 -0.4340 7737TIP3 H279786 10.074 8.678 12.435 -1.0572 0.1729 -0.3529 7738TIP3 OH279787 0.049 0.394 4.444 -0.1004 -0.4909 0.0174 7738TIP3 H179788 0.030 0.472 4.392 1.3416 0.0919 0.3049 7738TIP3 H279789 0.071 0.429 4.531 0.4578 -1.2207 0.1745 7739TIP3 OH279790 6.982 2.775 2.294 0.0782 -0.4708 0.1057 7739TIP3 H179791 6.887 2.779 2.305 0.0592 2.3378 -0.1835 7739TIP3 H279792 6.994 2.733 2.209 -1.0802 1.0368 -0.8742 7740TIP3 OH279793 4.435 9.453 9.861 -0.5807 -0.0887 0.2986 7740TIP3 H179794 4.452 9.412 9.777 -0.0888 2.0862 -0.7463 7740TIP3 H279795 4.339 9.459 9.866 -0.6933 -1.7106 0.7169 7741TIP3 OH279796 11.034 9.932 3.616 0.0258 0.0839 0.1753 7741TIP3 H179797 11.049 9.837 3.612 -1.5919 -0.2459 1.0327 7741TIP3 H279798 11.097 9.963 3.681 -1.1327 -0.8564 1.8297 7742TIP3 OH279799 7.412 8.532 3.092 -0.0699 0.1176 0.0743 7742TIP3 H179800 7.367 8.448 3.085 -1.3559 0.8839 -1.4293 7742TIP3 H279801 7.475 8.532 3.020 -0.7823 0.8053 -0.5827 7743TIP3 OH279802 1.165 9.886 12.894 0.6917 -0.2404 0.1267 7743TIP3 H179803 1.193 9.902 12.803 -0.0381 0.4871 0.0201 7743TIP3 H279804 1.247 9.877 12.942 1.1356 1.0459 -0.3191 7744TIP3 OH279805 1.037 10.404 2.551 -0.6186 -0.1518 -0.4317 7744TIP3 H179806 1.014 10.467 2.618 0.8410 -1.2198 1.1529 7744TIP3 H279807 0.976 10.331 2.564 -0.1766 -0.4651 -0.0896 7745TIP3 OH279808 4.739 2.675 12.121 -0.1079 0.4399 -0.7349 7745TIP3 H179809 4.701 2.634 12.043 0.4563 -0.5274 -0.5216 7745TIP3 H279810 4.818 2.719 12.088 0.7862 -0.9558 -0.5606 7746TIP3 OH279811 5.985 0.570 1.584 0.2964 -0.1261 0.4743 7746TIP3 H179812 5.981 0.554 1.678 0.8381 -0.1288 0.5010 7746TIP3 H279813 5.940 0.654 1.571 -0.3195 -0.4271 0.6550 7747TIP3 OH279814 10.017 8.048 2.551 0.6423 0.4419 0.2153 7747TIP3 H179815 10.111 8.044 2.535 0.4756 0.5458 -0.8269 7747TIP3 H279816 9.999 8.140 2.569 0.7246 0.4331 0.3449 7748TIP3 OH279817 3.712 7.318 8.737 -0.0980 -0.0118 0.2600 7748TIP3 H179818 3.662 7.366 8.803 1.4145 1.2941 0.5238 7748TIP3 H279819 3.682 7.351 8.653 -1.4738 -1.1111 0.2906 7749TIP3 OH279820 1.461 4.420 9.324 0.1306 -0.0788 0.2079 7749TIP3 H179821 1.461 4.511 9.354 0.0637 0.1368 -0.4416 7749TIP3 H279822 1.470 4.425 9.229 0.3235 -0.7582 0.1799 7750TIP3 OH279823 11.673 11.288 3.814 -0.0306 0.2054 -0.1772 7750TIP3 H179824 11.756 11.312 3.855 -0.5324 -0.2074 1.1169 7750TIP3 H279825 11.698 11.238 3.737 0.9910 2.7937 -1.6589 7751TIP3 OH279826 4.813 4.746 3.153 -0.5505 -0.4720 0.4703 7751TIP3 H179827 4.852 4.834 3.151 -2.1311 0.2778 0.6219 7751TIP3 H279828 4.873 4.692 3.102 -1.0307 1.3760 -2.2855 7752TIP3 OH279829 4.275 11.669 12.350 0.1077 -0.1043 0.2442 7752TIP3 H179830 4.313 11.587 12.380 0.5607 0.3289 0.9081 7752TIP3 H279831 4.336 11.736 12.382 -0.6897 0.5411 0.4457 7753TIP3 OH279832 0.909 10.353 2.203 0.4449 -0.0165 -0.1981 7753TIP3 H179833 0.853 10.302 2.262 0.9841 -0.4077 -0.0215 7753TIP3 H279834 0.930 10.293 2.132 0.8663 0.0399 -0.1242 7754TIP3 OH279835 4.495 0.991 3.338 -0.3377 0.3118 0.1235 7754TIP3 H179836 4.583 1.004 3.303 -0.6480 0.9828 -0.4377 7754TIP3 H279837 4.480 1.067 3.395 -1.6172 1.7790 -2.0335 7755TIP3 OH279838 4.408 2.793 10.714 -0.3365 -0.1419 0.0476 7755TIP3 H179839 4.343 2.812 10.645 -0.7102 2.4701 1.0084 7755TIP3 H279840 4.357 2.791 10.795 0.5254 0.0603 0.6051 7756TIP3 OH279841 7.989 11.807 12.498 -0.0914 -0.0311 0.3221 7756TIP3 H179842 8.052 11.803 12.426 0.9042 2.7983 0.8739 7756TIP3 H279843 7.932 11.880 12.475 -2.0287 -1.3462 0.7657 7757TIP3 OH279844 11.739 10.075 2.986 0.1142 -0.2206 0.7778 7757TIP3 H179845 11.822 10.100 2.946 0.2935 0.2939 1.4576 7757TIP3 H279846 11.736 10.124 3.068 -0.7687 -0.3892 0.8552 7758TIP3 OH279847 4.391 0.476 8.869 0.4885 -0.6295 0.0673 7758TIP3 H179848 4.321 0.420 8.902 0.2679 -1.1726 -1.2681 7758TIP3 H279849 4.428 0.517 8.948 -0.9159 -0.7985 0.8439 7759TIP3 OH279850 9.101 1.957 2.474 0.3834 -0.0314 0.6397 7759TIP3 H179851 9.148 1.980 2.393 2.9299 0.6844 2.2014 7759TIP3 H279852 9.075 1.866 2.461 2.8484 -0.7081 -0.1075 7760TIP3 OH279853 2.392 11.811 11.487 0.5137 0.4000 0.2992 7760TIP3 H179854 2.362 11.741 11.430 -0.5950 -0.4168 1.8101 7760TIP3 H279855 2.333 11.808 11.563 0.7102 2.6770 0.6275 7761TIP3 OH279856 7.548 2.812 9.943 0.0373 -0.0583 0.1925 7761TIP3 H179857 7.506 2.798 9.858 -1.3377 -1.0823 0.9816 7761TIP3 H279858 7.591 2.728 9.962 -1.2262 -0.5006 1.2821 7762TIP3 OH279859 6.249 7.651 1.748 -0.3771 0.5693 0.5105 7762TIP3 H179860 6.163 7.689 1.732 0.4255 2.2966 0.0124 7762TIP3 H279861 6.260 7.653 1.843 -0.2061 2.0096 0.4827 7763TIP3 OH279862 9.078 4.596 1.565 -0.1831 0.2574 0.1521 7763TIP3 H179863 9.048 4.556 1.647 1.6814 0.1959 0.8661 7763TIP3 H279864 9.149 4.655 1.592 1.3453 -0.7237 -1.5076 7764TIP3 OH279865 0.792 6.707 2.002 -0.3445 -0.1176 -0.1491 7764TIP3 H179866 0.863 6.664 1.954 0.2039 -0.0502 0.5778 7764TIP3 H279867 0.747 6.635 2.046 -0.7171 -0.1582 -0.5956 7765TIP3 OH279868 11.460 1.054 0.486 -0.1754 -0.3985 -0.2105 7765TIP3 H179869 11.443 1.003 0.566 -2.3076 2.5488 1.4195 7765TIP3 H279870 11.533 1.111 0.509 -1.3165 1.0293 0.0120 7766TIP3 OH279871 6.885 7.669 11.930 0.5261 -0.2148 0.2750 7766TIP3 H179872 6.858 7.740 11.988 1.3354 -0.1318 0.5590 7766TIP3 H279873 6.931 7.712 11.858 0.6625 -0.4256 0.2371 7767TIP3 OH279874 10.576 1.845 3.898 -0.8927 0.2181 0.5375 7767TIP3 H179875 10.499 1.846 3.956 0.7843 1.1829 2.9274 7767TIP3 H279876 10.601 1.937 3.890 -0.3340 -0.0268 -0.7350 7768TIP3 OH279877 2.986 7.552 2.017 -0.6440 1.1018 0.7684 7768TIP3 H179878 2.966 7.630 1.966 1.1892 0.1251 -1.6668 7768TIP3 H279879 3.007 7.585 2.104 -2.1915 3.0557 0.4694 7769TIP3 OH279880 3.233 11.047 2.287 0.2822 0.2527 -0.4447 7769TIP3 H179881 3.207 10.957 2.304 -3.1046 0.9731 -1.0502 7769TIP3 H279882 3.289 11.070 2.360 0.2962 -1.9759 0.3263 7770TIP3 OH279883 9.046 4.653 0.482 0.2256 -0.9615 0.0640 7770TIP3 H179884 9.001 4.574 0.452 1.4818 -1.9529 0.6869 7770TIP3 H279885 8.987 4.725 0.458 -0.8695 -2.0609 -0.6731 7771TIP3 OH279886 11.849 3.730 11.665 0.3974 -0.2116 0.3047 7771TIP3 H179887 11.851 3.648 11.615 -1.1381 -0.3462 0.4000 7771TIP3 H279888 11.781 3.783 11.621 0.1263 0.2931 1.2998 7772TIP3 OH279889 4.201 9.714 0.220 -0.3154 0.5362 0.2124 7772TIP3 H179890 4.254 9.783 0.180 -1.2136 0.9612 -0.2840 7772TIP3 H279891 4.117 9.756 0.238 -0.9394 -0.4687 -0.2617 7773TIP3 OH279892 3.442 9.669 4.309 -0.0657 -0.2633 0.1995 7773TIP3 H179893 3.394 9.645 4.229 -0.4198 1.5559 -0.1697 7773TIP3 H279894 3.534 9.666 4.284 0.0391 -2.8156 0.6418 7774TIP3 OH279895 11.663 1.211 0.562 -0.3310 0.9287 -0.1277 7774TIP3 H179896 11.758 1.199 0.569 -0.3333 0.3597 -0.9433 7774TIP3 H279897 11.653 1.294 0.515 -0.1830 -0.0597 -1.9975 7775TIP3 OH279898 10.898 11.346 3.668 0.0389 0.3882 0.6340 7775TIP3 H179899 10.811 11.334 3.629 0.2813 -1.4348 0.5531 7775TIP3 H279900 10.944 11.403 3.607 -0.8259 0.6990 0.2503 7776TIP3 OH279901 2.286 9.378 0.844 -0.0314 0.0314 0.0543 7776TIP3 H179902 2.280 9.472 0.824 1.1908 0.6368 2.1272 7776TIP3 H279903 2.203 9.358 0.888 -0.6863 -0.1223 -1.2076 7777TIP3 OH279904 11.570 1.707 11.109 0.5810 -0.1124 -0.3302 7777TIP3 H179905 11.611 1.673 11.188 -1.9456 -0.1072 1.0706 7777TIP3 H279906 11.483 1.667 11.107 1.1501 -1.6010 -4.1700 7778TIP3 OH279907 11.588 6.439 9.513 -0.5865 0.9402 -0.7220 7778TIP3 H179908 11.563 6.445 9.421 2.2301 2.0127 -1.5232 7778TIP3 H279909 11.637 6.357 9.520 1.1390 1.9046 -0.7872 7779TIP3 OH279910 0.935 2.026 8.333 -0.0980 0.3335 -0.2296 7779TIP3 H179911 0.896 2.062 8.412 -1.1216 0.0660 -0.5953 7779TIP3 H279912 1.018 2.072 8.323 0.3470 -0.0771 1.3343 7780TIP3 OH279913 10.796 6.653 2.513 0.2068 -0.0537 -0.1051 7780TIP3 H179914 10.839 6.568 2.524 2.7927 1.1942 0.3129 7780TIP3 H279915 10.763 6.653 2.423 -0.4257 -1.7128 0.1006 7781TIP3 OH279916 8.743 3.702 2.558 0.0035 -0.3590 -0.3271 7781TIP3 H179917 8.738 3.614 2.519 1.9218 -0.1462 -1.1561 7781TIP3 H279918 8.817 3.698 2.617 -0.9354 0.2637 0.9388 7782TIP3 OH279919 1.681 7.800 11.200 0.7696 -0.4282 0.0561 7782TIP3 H179920 1.760 7.789 11.252 -0.0972 0.6892 1.6867 7782TIP3 H279921 1.645 7.884 11.227 -1.9189 -1.6667 0.7392 7783TIP3 OH279922 6.546 5.579 4.328 -0.3166 0.4682 0.3813 7783TIP3 H179923 6.460 5.604 4.360 -0.4098 1.2162 -0.4087 7783TIP3 H279924 6.529 5.543 4.241 -0.2954 -3.2234 1.7269 7784TIP3 OH279925 7.325 7.274 1.027 0.0334 -0.5105 0.0932 7784TIP3 H179926 7.354 7.359 1.061 1.0637 -1.7807 2.7066 7784TIP3 H279927 7.334 7.282 0.932 -2.3552 3.1260 -0.0340 7785TIP3 OH279928 5.395 0.011 3.681 0.4547 0.0345 -0.0275 7785TIP3 H179929 5.354 -0.012 3.764 1.6071 -0.8140 0.3270 7785TIP3 H279930 5.404 0.106 3.684 0.3921 0.0197 0.7604 7786TIP3 OH279931 8.020 9.681 2.435 -0.0209 -0.0959 0.0074 7786TIP3 H179932 8.051 9.609 2.490 -0.1316 -0.2125 -0.0819 7786TIP3 H279933 8.098 9.714 2.392 0.1066 0.1586 0.4271 7787TIP3 OH279934 11.232 5.034 12.092 -0.1593 -0.0724 0.8116 7787TIP3 H179935 11.268 5.018 12.005 -0.4340 -1.0295 0.8593 7787TIP3 H279936 11.221 4.946 12.129 -2.3974 0.1729 0.8431 7788TIP3 OH279937 6.006 6.446 2.988 -0.1728 0.2434 1.1451 7788TIP3 H179938 6.066 6.372 3.005 1.0057 1.2410 1.4641 7788TIP3 H279939 6.056 6.503 2.930 -2.4332 -0.9134 -2.2049 7789TIP3 OH279940 5.024 4.878 3.447 0.1056 0.0774 -0.0748 7789TIP3 H179941 4.929 4.882 3.449 -0.0253 1.8659 -3.2746 7789TIP3 H279942 5.044 4.792 3.408 -0.3344 0.6853 -1.6855 7790TIP3 OH279943 2.212 4.539 3.029 -0.0752 0.4077 0.2474 7790TIP3 H179944 2.214 4.545 2.934 -1.7993 2.1388 0.2639 7790TIP3 H279945 2.121 4.556 3.053 0.7364 2.4640 2.2932 7791TIP3 OH279946 10.286 11.922 0.123 0.0398 -0.1129 -0.3381 7791TIP3 H179947 10.263 11.838 0.083 1.2752 -0.0939 -1.1328 7791TIP3 H279948 10.202 11.958 0.152 -0.5336 -1.5362 -0.1299 7792TIP3 OH279949 11.534 10.608 2.571 0.1086 0.4741 0.3691 7792TIP3 H179950 11.521 10.516 2.549 -2.3984 0.7264 0.4864 7792TIP3 H279951 11.607 10.608 2.633 -0.4111 -1.5381 1.0537 7793TIP3 OH279952 7.568 6.114 1.701 1.0828 -0.2393 -0.2049 7793TIP3 H179953 7.614 6.135 1.620 -0.8734 1.0179 -1.0761 7793TIP3 H279954 7.484 6.159 1.693 -0.4848 -2.7119 1.1167 7794TIP3 OH279955 2.550 6.811 11.582 -0.0673 0.1871 0.1498 7794TIP3 H179956 2.609 6.849 11.647 -0.5941 1.5556 -0.1318 7794TIP3 H279957 2.595 6.822 11.499 -1.9287 4.3110 -0.5676 7795TIP3 OH279958 5.644 1.497 9.372 0.1036 0.5162 0.2318 7795TIP3 H179959 5.673 1.423 9.425 0.9678 2.1090 2.1044 7795TIP3 H279960 5.699 1.570 9.399 -1.0137 1.9916 -1.2042 7796TIP3 OH279961 5.830 6.264 3.269 0.0567 -0.4903 0.1899 7796TIP3 H179962 5.922 6.241 3.276 -0.0481 -1.2279 -0.7314 7796TIP3 H279963 5.820 6.300 3.181 -0.2875 0.8175 0.7386 7797TIP3 OH279964 11.026 1.081 1.334 0.6790 0.0966 0.1687 7797TIP3 H179965 11.094 1.098 1.268 -0.3657 0.4898 -0.8509 7797TIP3 H279966 10.976 1.162 1.338 0.2878 -0.1734 0.9372 7798TIP3 OH279967 3.277 10.558 9.881 0.6962 0.4310 0.6804 7798TIP3 H179968 3.369 10.580 9.889 0.7543 0.1747 0.7064 7798TIP3 H279969 3.244 10.559 9.970 0.5928 0.8737 0.6400 7799TIP3 OH279970 0.524 7.726 1.766 0.4131 -0.0273 0.1954 7799TIP3 H179971 0.515 7.686 1.852 -1.3002 1.2476 0.6516 7799TIP3 H279972 0.467 7.674 1.709 1.8271 -1.1018 -0.3110 7800TIP3 OH279973 11.635 6.005 12.028 -0.1670 -0.2219 -0.3931 7800TIP3 H179974 11.692 6.069 12.071 0.1575 0.3777 -1.6465 7800TIP3 H279975 11.579 6.058 11.971 0.1200 -1.0409 -1.4684 7801TIP3 OH279976 4.324 5.809 10.339 -0.0208 -0.5964 -0.0869 7801TIP3 H179977 4.266 5.753 10.390 -0.7109 -0.4993 -0.7501 7801TIP3 H279978 4.295 5.799 10.248 0.7109 -0.1997 -0.3817 7802TIP3 OH279979 1.746 5.630 4.272 -0.5071 -0.0270 -0.2051 7802TIP3 H179980 1.796 5.712 4.269 -0.9533 0.2458 -0.2994 7802TIP3 H279981 1.771 5.589 4.355 -0.9914 0.6599 0.2858 7803TIP3 OH279982 11.790 11.218 9.674 0.0804 -0.5994 -0.2015 7803TIP3 H179983 11.815 11.128 9.696 -1.4111 -1.0796 -0.3113 7803TIP3 H279984 11.756 11.212 9.585 -1.2090 -0.1868 0.2391 7804TIP3 OH279985 3.441 8.002 0.763 0.0677 -0.2967 -0.0611 7804TIP3 H179986 3.528 7.960 0.760 0.0343 -0.3235 -1.5531 7804TIP3 H279987 3.458 8.093 0.741 -0.1057 0.0789 1.2692 7805TIP3 OH279988 3.134 5.054 3.665 -0.1455 0.0117 1.0511 7805TIP3 H179989 3.103 5.009 3.586 0.1647 0.0218 0.9228 7805TIP3 H279990 3.201 5.115 3.633 0.3264 -0.3320 1.3825 7806TIP3 OH279991 6.863 7.532 11.308 0.1270 0.0731 0.6158 7806TIP3 H179992 6.913 7.454 11.286 -0.0460 0.4060 -1.1026 7806TIP3 H279993 6.772 7.507 11.292 0.1649 1.0000 -1.3145 7807TIP3 OH279994 1.333 7.952 2.286 -0.6563 -0.0786 -0.7217 7807TIP3 H179995 1.373 7.916 2.365 -0.6408 -0.7733 -1.0407 7807TIP3 H279996 1.387 8.028 2.264 1.3768 -1.8005 -1.9399 7808TIP3 OH279997 8.620 9.481 8.778 -0.5404 0.3443 -0.0137 7808TIP3 H179998 8.691 9.418 8.769 -0.7927 -0.1773 1.4250 7808TIP3 H279999 8.654 9.561 8.737 0.6710 -0.0540 0.1717 7809TIP3 OH280000 7.369 4.707 8.551 0.2100 0.0954 -0.1408 7809TIP3 H180001 7.358 4.626 8.501 0.1609 0.2453 -0.3748 7809TIP3 H280002 7.430 4.759 8.499 0.1961 0.2339 -0.0196 7810TIP3 OH280003 11.869 7.237 2.131 0.3202 -0.2565 -0.1856 7810TIP3 H180004 11.907 7.245 2.218 0.3448 -0.0513 -0.2150 7810TIP3 H280005 11.935 7.274 2.072 1.1123 -2.0414 -0.4982 7811TIP3 OH280006 3.704 9.791 4.654 -0.6018 -0.3474 -0.0399 7811TIP3 H180007 3.760 9.768 4.728 -1.7276 0.2916 1.0739 7811TIP3 H280008 3.638 9.722 4.652 -0.9137 -0.0524 -0.0690 7812TIP3 OH280009 4.912 5.482 3.889 -0.4341 0.4780 -0.2305 7812TIP3 H180010 4.836 5.498 3.945 -0.0517 0.2202 0.3762 7812TIP3 H280011 4.876 5.444 3.809 -0.9865 0.8034 -0.1423 7813TIP3 OH280012 11.055 6.339 12.413 -0.2645 0.8248 -0.0635 7813TIP3 H180013 11.020 6.369 12.497 0.4683 -0.8071 0.8693 7813TIP3 H280014 11.065 6.244 12.424 -1.4801 0.3501 -2.4936 7814TIP3 OH280015 8.476 10.379 10.549 0.5824 -0.3210 0.1176 7814TIP3 H180016 8.507 10.416 10.631 1.7138 -0.1729 -0.3656 7814TIP3 H280017 8.468 10.285 10.566 -0.8560 -0.0834 0.8946 7815TIP3 OH280018 6.769 8.127 3.097 0.5112 0.1427 0.3989 7815TIP3 H180019 6.825 8.067 3.048 0.5945 0.1121 0.5311 7815TIP3 H280020 6.705 8.159 3.033 2.0500 1.9238 -0.3403 7816TIP3 OH280021 4.515 3.360 10.963 0.3558 0.1797 -0.3504 7816TIP3 H180022 4.553 3.448 10.970 -2.1009 1.1930 1.5317 7816TIP3 H280023 4.457 3.365 10.887 -2.4447 1.4111 1.7087 7817TIP3 OH280024 6.871 9.365 8.949 -0.2195 0.2426 0.2728 7817TIP3 H180025 6.839 9.332 8.865 -0.3097 0.3077 0.2814 7817TIP3 H280026 6.845 9.297 9.012 0.1854 0.0120 0.1938 7818TIP3 OH280027 2.508 10.450 9.462 0.0795 -0.3577 -0.3922 7818TIP3 H180028 2.571 10.405 9.405 -0.3179 0.8155 -1.8117 7818TIP3 H280029 2.555 10.461 9.544 -0.2176 -4.4836 0.5699 7819TIP3 OH280030 7.331 9.104 1.798 0.6298 0.0442 -0.4704 7819TIP3 H180031 7.288 9.179 1.839 -0.0540 -1.0683 0.9137 7819TIP3 H280032 7.423 9.130 1.790 0.5662 0.6936 0.7910 7820TIP3 OH280033 10.202 1.362 11.296 0.6015 0.4982 -0.8614 7820TIP3 H180034 10.226 1.399 11.211 0.0902 1.2659 -0.6935 7820TIP3 H280035 10.277 1.380 11.353 0.9227 0.0302 -1.1396 7821TIP3 OH280036 0.466 7.740 1.323 0.5089 -0.0286 0.0326 7821TIP3 H180037 0.456 7.720 1.229 -0.6612 0.3307 0.0574 7821TIP3 H280038 0.394 7.801 1.342 0.0155 -1.0025 1.4236 7822TIP3 OH280039 2.702 2.035 1.796 -0.1046 0.3663 0.2973 7822TIP3 H180040 2.645 1.958 1.795 0.6882 -0.2534 -1.6807 7822TIP3 H280041 2.722 2.051 1.704 2.6438 0.7472 0.8812 7823TIP3 OH280042 7.738 8.664 0.354 -0.2305 -0.4581 0.5989 7823TIP3 H180043 7.815 8.661 0.411 0.2908 0.6100 -0.0219 7823TIP3 H280044 7.732 8.575 0.318 -0.2019 -0.9715 1.8314 7824TIP3 OH280045 10.100 3.095 9.479 0.0766 0.0227 0.1442 7824TIP3 H180046 10.024 3.154 9.476 0.4571 0.5148 0.0975 7824TIP3 H280047 10.175 3.152 9.466 0.6226 -0.1361 2.1985 7825TIP3 OH280048 6.153 3.610 2.481 0.2631 -0.2415 0.2365 7825TIP3 H180049 6.192 3.575 2.561 -0.3449 -0.2119 0.5499 7825TIP3 H280050 6.201 3.691 2.464 -1.3628 1.2306 2.1176 7826TIP3 OH280051 2.653 0.264 8.500 0.2450 0.0017 0.5684 7826TIP3 H180052 2.728 0.296 8.450 0.5138 -2.2316 -0.5687 7826TIP3 H280053 2.579 0.272 8.440 -0.2251 0.9676 1.2361 7827TIP3 OH280054 0.418 3.769 2.344 0.6050 -0.1885 0.1852 7827TIP3 H180055 0.454 3.736 2.427 0.0719 -0.0891 0.4558 7827TIP3 H280056 0.436 3.699 2.281 2.2604 0.2971 0.0578 7828TIP3 OH280057 9.878 8.697 11.746 -0.0483 0.4351 -0.7354 7828TIP3 H180058 9.808 8.675 11.685 -0.0423 -1.4475 -0.1020 7828TIP3 H280059 9.834 8.741 11.818 -0.5016 -0.1862 -0.6285 7829TIP3 OH280060 6.486 8.054 0.886 -0.0639 -0.3625 0.1880 7829TIP3 H180061 6.577 8.070 0.862 -0.3780 1.6400 0.0935 7829TIP3 H280062 6.488 8.041 0.981 0.4252 -1.4401 0.0403 7830TIP3 OH280063 2.545 0.792 12.313 0.2890 0.1246 -0.3344 7830TIP3 H180064 2.549 0.713 12.367 -3.0672 1.6534 2.6601 7830TIP3 H280065 2.583 0.860 12.369 0.8069 1.0514 -1.7839 7831TIP3 OH280066 4.096 4.918 1.124 -0.3571 0.3741 0.5519 7831TIP3 H180067 4.059 5.006 1.128 0.1021 0.5657 0.5343 7831TIP3 H280068 4.130 4.901 1.211 1.1156 0.8921 0.0979 7832TIP3 OH280069 10.504 2.771 10.406 -0.1587 0.2912 0.3688 7832TIP3 H180070 10.456 2.807 10.481 0.1141 0.4867 0.4476 7832TIP3 H280071 10.595 2.771 10.433 0.1172 1.6134 -0.4586 7833TIP3 OH280072 10.169 5.739 0.733 -0.2707 -0.1606 0.1768 7833TIP3 H180073 10.257 5.776 0.731 -0.3415 -0.0133 -0.3245 7833TIP3 H280074 10.127 5.781 0.809 0.2300 -0.5725 0.6902 7834TIP3 OH280075 11.499 8.905 1.340 0.1944 -0.0154 0.2766 7834TIP3 H180076 11.533 8.991 1.364 -3.4229 1.1294 2.0083 7834TIP3 H280077 11.472 8.915 1.249 1.3327 0.0727 -0.0727 7835TIP3 OH280078 6.509 9.608 1.191 -0.2957 0.1669 0.2632 7835TIP3 H180079 6.514 9.555 1.270 1.5328 1.9468 1.4159 7835TIP3 H280080 6.573 9.570 1.132 0.8251 0.8695 0.9905 7836TIP3 OH280081 8.217 1.420 0.449 0.1538 0.0180 -0.2015 7836TIP3 H180082 8.191 1.364 0.522 1.1341 -2.0253 -1.2983 7836TIP3 H280083 8.137 1.432 0.398 0.1250 -1.4810 -0.5790 7837TIP3 OH280084 10.132 0.641 10.160 0.3286 -0.0877 0.0120 7837TIP3 H180085 10.202 0.626 10.096 1.5049 -0.4375 1.3348 7837TIP3 H280086 10.055 0.660 10.107 1.1155 -0.9957 -1.5204 7838TIP3 OH280087 8.059 0.462 0.093 -0.1861 -0.6236 0.1107 7838TIP3 H180088 8.027 0.399 0.158 0.6013 1.0002 2.1571 7838TIP3 H280089 8.001 0.537 0.100 0.4264 -0.0777 -0.4832 7839TIP3 OH280090 10.691 1.104 10.869 -0.3269 0.4265 -0.3655 7839TIP3 H180091 10.612 1.126 10.919 0.8779 1.8903 1.0122 7839TIP3 H280092 10.682 1.151 10.787 -1.1155 0.1460 -0.4484 7840TIP3 OH280093 6.553 5.275 9.333 0.4020 -0.4629 0.0618 7840TIP3 H180094 6.602 5.329 9.270 1.0740 0.4681 1.3329 7840TIP3 H280095 6.468 5.260 9.290 0.2358 1.5151 -0.4070 7841TIP3 OH280096 0.255 8.200 1.721 0.1026 -0.4875 -0.3533 7841TIP3 H180097 0.287 8.113 1.742 -0.3141 -0.3687 0.8715 7841TIP3 H280098 0.281 8.254 1.796 0.4685 0.4777 -1.1485 7842TIP3 OH280099 6.368 3.246 2.339 -0.2353 -0.1763 0.1027 7842TIP3 H180100 6.282 3.206 2.328 -0.5309 0.8957 -2.0399 7842TIP3 H280101 6.423 3.204 2.273 0.6499 -0.1971 0.8276 7843TIP3 OH280102 1.022 9.625 2.706 -0.3174 -0.1071 -0.2049 7843TIP3 H180103 1.069 9.627 2.789 -1.8722 -0.6566 0.7320 7843TIP3 H280104 1.091 9.619 2.639 0.9758 0.6324 1.0048 7844TIP3 OH280105 8.347 4.287 4.305 -0.0115 -0.4963 -0.3561 7844TIP3 H180106 8.258 4.318 4.320 0.1149 -0.5079 0.4449 7844TIP3 H280107 8.397 4.316 4.381 1.1322 1.1585 -1.6379 7845TIP3 OH280108 2.777 8.289 11.007 -0.2179 0.0566 0.4500 7845TIP3 H180109 2.692 8.282 11.051 0.3249 -0.2470 1.4800 7845TIP3 H280110 2.828 8.347 11.062 0.5560 -0.5105 0.3489 7846TIP3 OH280111 1.446 3.389 8.075 -0.7323 0.3005 0.2913 7846TIP3 H180112 1.410 3.428 7.996 -0.7570 -2.8749 -1.4195 7846TIP3 H280113 1.541 3.384 8.059 -0.8944 -1.7688 -0.3358 7847TIP3 OH280114 5.043 2.094 12.389 0.3885 0.1122 -0.0332 7847TIP3 H180115 5.113 2.045 12.345 0.9155 1.2363 -0.5118 7847TIP3 H280116 5.081 2.119 12.473 0.6413 0.8373 -0.3474 7848TIP3 OH280117 3.973 6.414 8.895 0.5633 0.6173 0.0347 7848TIP3 H180118 3.976 6.359 8.817 0.7226 1.7697 -0.7905 7848TIP3 H280119 3.919 6.489 8.870 -1.4701 -0.1294 1.8090 7849TIP3 OH280120 10.475 2.131 0.849 0.2238 -0.5534 0.1038 7849TIP3 H180121 10.478 2.214 0.803 2.4973 -0.4785 0.2505 7849TIP3 H280122 10.438 2.152 0.935 0.1041 0.1704 -0.1208 7850TIP3 OH280123 7.190 3.186 9.672 0.0691 -0.0609 0.7589 7850TIP3 H180124 7.248 3.123 9.715 1.1426 -0.0144 -0.5873 7850TIP3 H280125 7.110 3.137 9.655 0.2237 -0.5347 1.3575 7851TIP3 OH280126 7.816 10.361 2.804 0.3842 -0.0615 0.2561 7851TIP3 H180127 7.909 10.369 2.829 1.1981 -2.1227 -1.8294 7851TIP3 H280128 7.785 10.284 2.852 -0.3068 0.6574 0.9940 7852TIP3 OH280129 9.976 8.446 2.194 0.3948 -0.0337 -0.0194 7852TIP3 H180130 10.058 8.478 2.156 -0.0804 0.7198 -0.4339 7852TIP3 H280131 9.995 8.355 2.219 1.3698 0.1512 -0.0508 7853TIP3 OH280132 1.806 2.618 4.466 -0.0604 0.0851 0.0428 7853TIP3 H180133 1.772 2.681 4.529 0.1052 1.0046 -0.7615 7853TIP3 H280134 1.759 2.637 4.385 1.3264 0.4551 -0.7148 7854TIP3 OH280135 2.859 3.874 3.106 0.0743 0.7300 0.3898 7854TIP3 H180136 2.784 3.859 3.049 -0.9701 1.3997 1.5516 7854TIP3 H280137 2.822 3.906 3.188 1.2050 -3.0882 2.6497 7855TIP3 OH280138 9.203 1.032 0.131 0.2948 -0.1377 0.6257 7855TIP3 H180139 9.131 0.986 0.089 1.1875 0.2266 -1.4483 7855TIP3 H280140 9.272 1.033 0.065 1.3989 1.4719 1.7342 7856TIP3 OH280141 6.318 0.409 2.080 -0.0153 0.5590 0.4892 7856TIP3 H180142 6.295 0.362 2.000 1.6570 1.5676 -0.6380 7856TIP3 H280143 6.237 0.453 2.106 -0.6429 0.0398 -0.5100 7857TIP3 OH280144 2.082 8.630 0.380 0.2906 -0.0085 -0.0491 7857TIP3 H180145 2.070 8.630 0.285 1.8442 0.3126 -0.2672 7857TIP3 H280146 1.997 8.656 0.415 -0.3786 -0.4082 -1.3363 7858TIP3 OH280147 0.673 1.447 10.447 0.1607 -0.1304 0.4716 7858TIP3 H180148 0.637 1.533 10.467 -0.0000 0.7722 -2.9461 7858TIP3 H280149 0.747 1.465 10.388 0.2800 -2.3047 -0.1333 7859TIP3 OH280150 6.501 7.730 12.071 -0.0283 -0.3467 0.4622 7859TIP3 H180151 6.503 7.635 12.082 1.0513 -0.6178 -1.5988 7859TIP3 H280152 6.505 7.743 11.976 2.3036 1.7656 0.7544 7860TIP3 OH280153 3.516 5.785 12.625 0.1596 -0.7645 -0.4429 7860TIP3 H180154 3.485 5.849 12.561 -0.1896 -1.3339 -0.8437 7860TIP3 H280155 3.606 5.766 12.598 -0.1606 -1.3993 -1.0845 7861TIP3 OH280156 1.029 6.188 10.453 0.0936 0.0760 0.0079 7861TIP3 H180157 0.989 6.220 10.534 0.7295 0.2454 0.2636 7861TIP3 H280158 1.062 6.267 10.410 -0.1494 -0.0244 -0.3668 7862TIP3 OH280159 11.218 7.005 1.476 0.1699 -0.5902 0.3248 7862TIP3 H180160 11.138 7.026 1.427 1.1126 0.8470 -0.7163 7862TIP3 H280161 11.236 7.084 1.527 1.7655 -0.2137 -0.7150 7863TIP3 OH280162 0.925 5.220 10.097 0.6020 -0.5559 0.4706 7863TIP3 H180163 0.866 5.277 10.146 0.2330 -1.4400 1.0852 7863TIP3 H280164 0.867 5.161 10.049 0.9622 0.1752 -0.9175 7864TIP3 OH280165 10.790 1.514 0.106 0.5183 -0.2291 -0.1832 7864TIP3 H180166 10.817 1.554 0.024 0.2222 0.2594 -0.0493 7864TIP3 H280167 10.823 1.573 0.174 -2.6911 1.6434 -0.0430 7865TIP3 OH280168 2.286 0.342 10.485 0.1750 -0.2529 -1.1857 7865TIP3 H180169 2.253 0.266 10.436 -0.9990 0.3306 -1.3344 7865TIP3 H280170 2.239 0.416 10.449 1.9641 0.6994 -1.6596 7866TIP3 OH280171 1.436 11.275 2.609 -0.1355 0.1699 0.1396 7866TIP3 H180172 1.513 11.282 2.553 -0.4547 2.0617 -0.1296 7866TIP3 H280173 1.363 11.297 2.551 -0.6782 0.2477 0.8441 7867TIP3 OH280174 11.782 4.858 2.377 -0.2747 0.5393 0.2821 7867TIP3 H180175 11.815 4.772 2.402 0.5015 0.1385 -1.8804 7867TIP3 H280176 11.688 4.845 2.366 -0.1395 -0.0872 -0.1941 7868TIP3 OH280177 10.606 3.329 10.397 -0.7651 -0.4239 -0.0614 7868TIP3 H180178 10.682 3.378 10.365 -0.9391 0.1194 0.3425 7868TIP3 H280179 10.550 3.395 10.436 -0.5175 -1.0707 1.4699 7869TIP3 OH280180 4.871 2.690 8.188 -0.3880 0.3897 0.1808 7869TIP3 H180181 4.887 2.685 8.093 -5.8981 0.5254 -1.0903 7869TIP3 H280182 4.863 2.784 8.206 -0.3710 0.3172 0.5680 7870TIP3 OH280183 4.904 8.913 2.341 -0.5851 -0.2886 0.7325 7870TIP3 H180184 4.836 8.847 2.325 -2.1168 0.7892 2.4332 7870TIP3 H280185 4.981 8.863 2.368 -1.3449 -1.4286 0.8521 7871TIP3 OH280186 1.109 4.456 3.173 -0.3349 -0.2781 -0.4118 7871TIP3 H180187 1.113 4.388 3.107 -3.2930 -1.4380 0.4179 7871TIP3 H280188 1.035 4.512 3.146 1.9865 2.7506 -1.0838 7872TIP3 OH280189 3.062 7.683 3.030 -0.1986 -0.0214 0.3778 7872TIP3 H180190 3.008 7.730 3.094 2.5499 1.4914 1.7515 7872TIP3 H280191 3.105 7.614 3.080 -0.5173 -0.9680 -0.6058 7873TIP3 OH280192 0.991 0.484 12.291 -0.0061 0.0380 0.3911 7873TIP3 H180193 1.053 0.524 12.230 -0.7144 -0.7725 -0.9380 7873TIP3 H280194 0.968 0.553 12.352 -0.2749 1.3221 -1.0880 7874TIP3 OH280195 8.197 8.682 2.663 0.2194 -0.1135 -0.1073 7874TIP3 H180196 8.291 8.669 2.652 0.2571 0.2062 -0.1595 7874TIP3 H280197 8.163 8.594 2.682 0.9377 0.1638 2.9460 7875TIP3 OH280198 0.655 4.623 2.744 -0.4775 0.4627 0.1165 7875TIP3 H180199 0.596 4.697 2.725 -0.4941 0.7106 1.0618 7875TIP3 H280200 0.742 4.657 2.725 -0.5208 0.5932 0.1449 7876TIP3 OH280201 8.474 3.219 9.975 -0.4265 -0.0456 0.0821 7876TIP3 H180202 8.562 3.254 9.972 -0.0618 -0.9407 0.0079 7876TIP3 H280203 8.486 3.124 9.985 -1.3713 -0.1872 -0.0106 7877TIP3 OH280204 6.686 3.868 12.126 -0.2370 0.2948 -0.2195 7877TIP3 H180205 6.677 3.858 12.221 -2.0174 -1.9783 -0.5492 7877TIP3 H280206 6.775 3.839 12.107 -0.0705 0.1713 0.7057 7878TIP3 OH280207 4.861 8.256 12.947 -0.1711 0.1460 -0.4287 7878TIP3 H180208 4.833 8.220 12.863 0.5600 1.6493 -1.3635 7878TIP3 H280209 4.791 8.318 12.970 0.0500 0.3777 -0.3759 7879TIP3 OH280210 0.825 0.544 2.591 0.1836 0.2665 -0.3382 7879TIP3 H180211 0.808 0.495 2.511 -0.0839 -1.4272 0.7088 7879TIP3 H280212 0.761 0.510 2.654 0.7615 1.1493 0.7581 7880TIP3 OH280213 0.405 6.729 0.019 -0.5271 0.5374 -0.5583 7880TIP3 H180214 0.443 6.813 0.046 -0.6292 1.0579 -1.9156 7880TIP3 H280215 0.400 6.678 0.099 1.3926 1.0949 -0.0301 7881TIP3 OH280216 2.316 9.497 9.799 -0.2151 0.3722 -0.0962 7881TIP3 H180217 2.278 9.419 9.840 0.2450 1.1311 1.8943 7881TIP3 H280218 2.245 9.534 9.747 -0.8199 -0.6740 -0.0461 7882TIP3 OH280219 0.976 5.237 1.035 -0.5854 0.5840 -0.6429 7882TIP3 H180220 0.881 5.238 1.038 -0.5645 0.2025 0.9976 7882TIP3 H280221 1.003 5.282 1.115 0.6079 0.0986 -0.7536 7883TIP3 OH280222 1.722 3.148 1.232 0.0243 -0.2138 -0.3474 7883TIP3 H180223 1.668 3.113 1.302 0.3511 0.5709 0.3071 7883TIP3 H280224 1.663 3.157 1.158 -0.4026 -0.7081 -0.0737 7884TIP3 OH280225 7.036 8.015 9.691 -0.1942 0.3887 0.0559 7884TIP3 H180226 6.985 7.958 9.634 1.2806 -1.9351 0.9000 7884TIP3 H280227 6.971 8.064 9.740 -1.5363 -0.1278 -1.1474 7885TIP3 OH280228 7.677 7.863 1.464 -0.5775 -0.0200 -0.3157 7885TIP3 H180229 7.630 7.907 1.393 -0.5571 2.6315 1.1832 7885TIP3 H280230 7.764 7.903 1.463 -0.2618 -0.6629 0.5820 7886TIP3 OH280231 4.662 11.386 3.121 -0.3083 -0.3146 -0.0670 7886TIP3 H180232 4.647 11.295 3.145 0.6277 -0.1328 1.3959 7886TIP3 H280233 4.586 11.433 3.155 0.5071 -0.2130 1.7797 7887TIP3 OH280234 10.001 1.037 12.071 -0.0236 0.6991 -0.2318 7887TIP3 H180235 9.907 1.018 12.070 -0.1290 1.2150 -0.3847 7887TIP3 H280236 10.042 0.952 12.087 -0.4781 0.3373 -0.9316 7888TIP3 OH280237 5.104 10.759 3.441 -0.1241 -0.1510 0.0173 7888TIP3 H180238 5.158 10.799 3.373 -1.5626 -1.1495 -1.7894 7888TIP3 H280239 5.077 10.832 3.496 -1.7107 1.3095 -2.5051 7889TIP3 OH280240 6.517 8.105 11.002 0.1985 -0.4383 -0.0841 7889TIP3 H180241 6.430 8.140 10.984 0.5083 0.1314 -0.5277 7889TIP3 H280242 6.503 8.036 11.066 -0.3614 0.9859 1.4021 7890TIP3 OH280243 11.539 5.208 2.538 0.0830 -0.2452 0.2678 7890TIP3 H180244 11.495 5.148 2.478 -0.8428 0.0539 0.6431 7890TIP3 H280245 11.631 5.181 2.534 -0.3578 -1.9430 0.7121 7891TIP3 OH280246 10.002 8.818 2.317 -0.0979 0.0153 0.0783 7891TIP3 H180247 10.035 8.732 2.342 2.5774 0.9752 0.1649 7891TIP3 H280248 9.979 8.809 2.224 1.1052 -0.5559 -0.1769 7892TIP3 OH280249 4.515 3.323 0.502 0.0844 -0.9127 0.2900 7892TIP3 H180250 4.481 3.286 0.584 -1.1129 0.1727 0.3115 7892TIP3 H280251 4.448 3.302 0.437 -0.4687 0.8647 0.2358 7893TIP3 OH280252 10.360 9.539 9.409 0.1768 0.3196 0.0254 7893TIP3 H180253 10.284 9.507 9.456 -0.0052 1.1647 0.3256 7893TIP3 H280254 10.432 9.483 9.439 -0.1691 0.0463 0.3613 7894TIP3 OH280255 9.090 11.147 10.891 -0.2784 0.0355 -0.1886 7894TIP3 H180256 9.076 11.195 10.809 -1.3868 -2.8323 -1.8168 7894TIP3 H280257 9.185 11.145 10.902 0.1367 -2.0878 -3.1544 7895TIP3 OH280258 0.034 5.807 8.574 -0.0217 0.4203 0.3343 7895TIP3 H180259 0.002 5.730 8.527 -2.5756 0.5816 1.6048 7895TIP3 H280260 0.110 5.836 8.525 -0.7364 -1.1863 -1.8735 7896TIP3 OH280261 3.766 10.160 0.608 0.2404 -0.2712 0.1987 7896TIP3 H180262 3.756 10.073 0.648 2.3007 -0.0928 1.2134 7896TIP3 H280263 3.814 10.211 0.673 3.4572 0.1700 -2.2898 7897TIP3 OH280264 6.656 6.937 12.660 0.1208 0.3497 0.0641 7897TIP3 H180265 6.565 6.915 12.642 0.7340 -2.0473 -0.3473 7897TIP3 H280266 6.699 6.937 12.575 0.8032 0.0265 0.3999 7898TIP3 OH280267 3.376 8.599 0.796 -0.3168 -0.0133 -0.1695 7898TIP3 H180268 3.436 8.662 0.756 0.2092 -0.8975 -0.8054 7898TIP3 H280269 3.322 8.569 0.724 -1.1664 0.3490 0.2976 7899TIP3 OH280270 4.159 5.163 1.397 -0.5852 0.3412 -0.2705 7899TIP3 H180271 4.163 5.148 1.491 0.0954 -2.5037 -0.6568 7899TIP3 H280272 4.072 5.132 1.371 0.4810 -2.4350 -0.9632 7900TIP3 OH280273 3.970 2.626 12.492 0.4864 -0.0617 -0.1463 7900TIP3 H180274 3.940 2.617 12.402 -1.7596 -0.5993 0.5942 7900TIP3 H280275 3.991 2.537 12.520 0.3107 -0.0234 0.1196 7901TIP3 OH280276 0.171 10.465 3.295 0.1908 -0.3111 0.2675 7901TIP3 H180277 0.239 10.529 3.276 2.1529 -1.5724 2.4019 7901TIP3 H280278 0.195 10.430 3.382 -3.2578 -0.7647 1.1806 7902TIP3 OH280279 1.441 11.528 10.902 0.8108 0.8212 -0.2830 7902TIP3 H180280 1.427 11.479 10.983 0.9375 0.6375 -0.3722 7902TIP3 H280281 1.515 11.485 10.860 -0.8175 -0.7086 -1.7587 7903TIP3 OH280282 5.193 9.106 12.382 0.5091 -0.3858 -0.1632 7903TIP3 H180283 5.261 9.158 12.424 0.5092 0.0180 -0.6598 7903TIP3 H280284 5.129 9.170 12.352 0.2901 -0.7062 -0.3895 7904TIP3 OH280285 6.671 8.602 9.804 -0.1386 -0.0580 0.4232 7904TIP3 H180286 6.697 8.620 9.714 -1.6797 1.5391 0.2653 7904TIP3 H280287 6.753 8.606 9.854 0.4894 0.8091 -0.6460 7905TIP3 OH280288 9.602 4.174 10.635 -0.0575 -0.5310 0.4216 7905TIP3 H180289 9.684 4.221 10.621 -0.7995 0.4227 -0.9032 7905TIP3 H280290 9.583 4.185 10.728 0.7392 0.1732 0.5111 7906TIP3 OH280291 3.832 10.532 8.500 -0.1857 0.1220 0.1426 7906TIP3 H180292 3.861 10.610 8.453 -0.6334 2.1376 2.9493 7906TIP3 H280293 3.741 10.550 8.524 -0.3422 -1.3143 0.7671 7907TIP3 OH280294 0.096 5.903 9.914 0.4997 0.5102 -0.4579 7907TIP3 H180295 0.061 5.814 9.912 -1.9692 1.4363 -1.2613 7907TIP3 H280296 0.161 5.900 9.985 4.1353 -3.0809 -3.4087 7908TIP3 OH280297 6.011 6.423 0.806 0.1892 0.1411 0.3085 7908TIP3 H180298 6.002 6.491 0.874 1.1902 -1.1986 1.8642 7908TIP3 H280299 6.098 6.386 0.822 -0.4884 -1.7537 -0.2511 7909TIP3 OH280300 2.151 7.708 11.552 0.5448 -0.8590 -0.5798 7909TIP3 H180301 2.235 7.747 11.529 0.7420 -0.3302 0.9423 7909TIP3 H280302 2.171 7.650 11.626 -0.4103 -0.7658 -0.2311 7910TIP3 OH280303 1.497 4.340 2.966 0.0981 -0.2113 0.5683 7910TIP3 H180304 1.486 4.432 2.942 -0.5410 -0.2617 0.6479 7910TIP3 H280305 1.582 4.316 2.929 -0.8002 -0.2600 -1.5956 7911TIP3 OH280306 11.484 0.013 0.694 -0.1267 0.1741 0.5406 7911TIP3 H180307 11.531 0.028 0.612 -1.4951 2.1790 0.0420 7911TIP3 H280308 11.543 0.047 0.761 1.0785 -1.6351 0.4773 7912TIP3 OH280309 9.744 8.715 2.286 0.3674 -0.0362 -0.7310 7912TIP3 H180310 9.717 8.647 2.224 -0.4791 0.4308 -0.8802 7912TIP3 H280311 9.809 8.767 2.239 1.4259 -1.0277 -0.4439 7913TIP3 OH280312 8.740 6.265 9.841 -0.5951 -0.0483 -0.0404 7913TIP3 H180313 8.714 6.351 9.809 1.6539 0.6905 -0.0242 7913TIP3 H280314 8.679 6.246 9.913 0.1716 2.4947 1.3777 7914TIP3 OH280315 3.504 10.108 11.664 0.1975 -1.0214 -0.6857 7914TIP3 H180316 3.425 10.162 11.673 0.8390 0.1804 -1.8823 7914TIP3 H280317 3.558 10.133 11.739 -0.1628 -1.1407 -0.3862 7915TIP3 OH280318 3.848 1.055 9.657 0.4858 -0.9605 0.1643 7915TIP3 H180319 3.828 0.961 9.660 -2.0714 -0.4696 0.3976 7915TIP3 H280320 3.844 1.083 9.749 -1.8669 -0.0890 -0.1511 7916TIP3 OH280321 8.828 8.740 2.836 -0.2520 0.4775 -0.5404 7916TIP3 H180322 8.913 8.769 2.803 0.1519 0.3502 0.3578 7916TIP3 H280323 8.844 8.720 2.928 -1.3424 0.8191 -0.2656 7917TIP3 OH280324 6.062 6.937 0.292 -0.0082 0.2088 0.2322 7917TIP3 H180325 6.110 6.874 0.346 0.8647 1.0181 0.4419 7917TIP3 H280326 6.051 6.894 0.208 1.0764 -0.0311 0.1942 7918TIP3 OH280327 8.092 11.332 2.900 0.2261 -0.4000 0.8438 7918TIP3 H180328 8.081 11.411 2.953 0.2653 0.4437 -0.3421 7918TIP3 H280329 8.178 11.298 2.926 0.7337 0.6142 0.5788 7919TIP3 OH280330 6.622 2.188 10.336 -0.4066 -0.0782 -0.0504 7919TIP3 H180331 6.612 2.283 10.347 2.0744 0.0933 1.3626 7919TIP3 H280332 6.615 2.153 10.425 0.8609 -0.9660 -0.2826 7920TIP3 OH280333 3.820 8.842 11.445 -1.6628 0.1406 -0.3347 7920TIP3 H180334 3.816 8.932 11.476 1.6668 0.2447 0.1778 7920TIP3 H280335 3.856 8.793 11.519 -0.8827 -1.0857 -1.4763 7921TIP3 OH280336 11.267 3.891 2.454 0.2719 0.3161 -0.1819 7921TIP3 H180337 11.342 3.941 2.422 1.0285 0.7146 2.0589 7921TIP3 H280338 11.222 3.951 2.514 0.4165 -1.1796 1.4993 7922TIP3 OH280339 8.362 4.329 0.457 -0.6382 -0.3012 0.3351 7922TIP3 H180340 8.438 4.380 0.483 -0.5717 -0.8605 1.3116 7922TIP3 H280341 8.367 4.250 0.511 -1.0477 -1.0771 -0.7285 7923TIP3 OH280342 7.911 6.694 11.034 -0.3682 0.2328 0.3637 7923TIP3 H180343 7.848 6.690 10.961 0.0173 1.0017 -0.0284 7923TIP3 H280344 7.868 6.750 11.099 0.6787 2.4191 -0.7266 7924TIP3 OH280345 5.762 6.566 2.888 0.3007 0.4764 -0.0449 7924TIP3 H180346 5.840 6.537 2.935 1.5281 2.8802 -0.4303 7924TIP3 H280347 5.693 6.566 2.954 0.4248 -2.1124 0.2010 7925TIP3 OH280348 9.345 8.847 12.733 0.4192 0.3391 0.2865 7925TIP3 H180349 9.267 8.879 12.777 -0.5055 1.3694 -1.9349 7925TIP3 H280350 9.401 8.813 12.803 -2.7998 -2.2753 1.8498 7926TIP3 OH280351 8.939 5.132 1.477 -0.3556 -0.1431 0.2990 7926TIP3 H180352 8.949 5.042 1.511 0.1277 -1.6400 -3.3962 7926TIP3 H280353 9.027 5.170 1.485 -0.0482 -0.7658 -0.0909 7927TIP3 OH280354 2.459 0.903 0.794 0.6487 0.2488 -0.2668 7927TIP3 H180355 2.374 0.940 0.817 1.0452 0.8680 0.2701 7927TIP3 H280356 2.446 0.808 0.795 0.2572 0.2987 1.0583 7928TIP3 OH280357 7.487 6.870 9.499 -0.2544 -0.2958 -0.7431 7928TIP3 H180358 7.451 6.921 9.426 0.0579 -0.6269 -1.1304 7928TIP3 H280359 7.487 6.780 9.468 0.2849 -0.3841 -0.5000 7929TIP3 OH280360 1.094 3.990 1.977 0.4152 -0.1293 0.1799 7929TIP3 H180361 1.100 4.048 2.053 -1.1105 0.3305 -0.0019 7929TIP3 H280362 1.050 3.912 2.010 -1.6570 0.6799 -0.4776 7930TIP3 OH280363 2.345 8.090 2.829 -0.5891 0.9289 0.2602 7930TIP3 H180364 2.273 8.144 2.862 -0.9455 1.5251 -1.3899 7930TIP3 H280365 2.304 8.007 2.807 -0.3337 0.4980 1.3396 7931TIP3 OH280366 11.274 9.781 2.560 0.5721 0.0820 -0.0849 7931TIP3 H180367 11.259 9.790 2.466 1.7241 -1.1276 -0.4229 7931TIP3 H280368 11.322 9.698 2.569 -0.4829 -0.3941 1.6805 7932TIP3 OH280369 0.789 5.401 4.073 -0.1346 -0.5863 0.7002 7932TIP3 H180370 0.763 5.309 4.080 -2.0155 -0.1796 -0.2475 7932TIP3 H280371 0.709 5.450 4.091 1.2446 0.9791 3.1601 7933TIP3 OH280372 5.678 10.632 3.179 -0.1237 0.3566 0.2498 7933TIP3 H180373 5.743 10.571 3.145 1.4397 1.4064 1.2420 7933TIP3 H280374 5.604 10.623 3.119 -0.3610 -3.1097 0.8392 7934TIP3 OH280375 0.836 10.080 1.004 0.4648 0.5448 -0.6167 7934TIP3 H180376 0.929 10.088 0.982 0.4554 -0.4583 -1.0417 7934TIP3 H280377 0.796 10.158 0.963 1.2310 1.4667 0.3307 7935TIP3 OH280378 10.670 1.357 8.740 -0.0130 -0.3513 -0.3281 7935TIP3 H180379 10.636 1.274 8.773 -0.8238 0.6727 1.5453 7935TIP3 H280380 10.607 1.422 8.768 1.9715 1.2622 0.6657 7936TIP3 OH280381 4.500 1.734 0.330 0.1679 -0.4585 0.2675 7936TIP3 H180382 4.409 1.705 0.330 -0.2004 0.5572 1.8857 7936TIP3 H280383 4.517 1.759 0.421 1.4045 1.3442 -0.4040 7937TIP3 OH280384 6.119 5.810 0.045 0.1962 -0.4204 0.5695 7937TIP3 H180385 6.085 5.739 0.100 -1.3006 1.2094 1.8844 7937TIP3 H280386 6.102 5.890 0.096 1.1222 0.9601 -1.1743 7938TIP3 OH280387 4.666 2.760 11.131 -0.1194 -0.2389 0.0065 7938TIP3 H180388 4.700 2.702 11.198 -2.4678 -1.0073 0.6353 7938TIP3 H280389 4.650 2.843 11.177 -2.4416 -0.9854 0.7163 7939TIP3 OH280390 11.692 10.453 10.493 -0.3682 0.8406 -0.2166 7939TIP3 H180391 11.617 10.435 10.550 -0.1806 0.6925 -0.0163 7939TIP3 H280392 11.762 10.397 10.527 -0.5519 -0.0503 -1.2361 7940TIP3 OH280393 11.019 3.029 8.897 0.3006 -0.1841 0.1833 7940TIP3 H180394 10.968 3.086 8.840 -0.6598 -1.7791 -0.6370 7940TIP3 H280395 10.990 3.051 8.985 0.2875 0.8884 -0.0738 7941TIP3 OH280396 9.355 0.365 12.085 0.0327 0.2932 0.0780 7941TIP3 H180397 9.389 0.414 12.010 1.0053 0.4918 0.6318 7941TIP3 H280398 9.265 0.343 12.061 0.2781 0.5032 -1.0723 7942TIP3 OH280399 2.393 10.117 10.790 0.5205 1.0550 0.0956 7942TIP3 H180400 2.350 10.196 10.822 0.5556 1.6987 -1.3897 7942TIP3 H280401 2.326 10.070 10.742 0.5226 0.2034 0.9047 7943TIP3 OH280402 4.474 4.523 4.735 -0.0978 0.1043 -0.7634 7943TIP3 H180403 4.567 4.532 4.717 0.0434 -0.4277 -0.3079 7943TIP3 H280404 4.468 4.455 4.802 -0.7353 0.9362 0.0475 7944TIP3 OH280405 6.576 4.135 1.191 -0.6668 0.0889 -0.2521 7944TIP3 H180406 6.651 4.105 1.242 0.0601 0.5721 -1.0101 7944TIP3 H280407 6.549 4.216 1.233 -2.6787 -1.5154 1.8443 7945TIP3 OH280408 0.136 3.448 12.649 0.0391 -0.1293 0.3828 7945TIP3 H180409 0.192 3.413 12.718 1.9427 1.1181 -0.4532 7945TIP3 H280410 0.110 3.535 12.681 -0.1304 -0.0630 0.0704 7946TIP3 OH280411 8.723 11.479 8.518 -0.6839 0.7562 -0.2221 7946TIP3 H180412 8.816 11.458 8.520 -0.6988 0.6921 1.4448 7946TIP3 H280413 8.716 11.551 8.456 -0.0385 -1.2998 -2.9032 7947TIP3 OH280414 2.193 0.522 3.826 -0.0751 0.8482 1.1355 7947TIP3 H180415 2.198 0.595 3.764 0.3076 0.9842 1.3242 7947TIP3 H280416 2.258 0.460 3.795 -1.2116 0.0356 0.2825 7948TIP3 OH280417 4.877 8.092 2.993 0.2291 -0.3443 0.9043 7948TIP3 H180418 4.850 8.165 2.937 0.1022 -1.5883 -0.7526 7948TIP3 H280419 4.859 8.122 3.082 -0.3824 1.3979 0.2454 7949TIP3 OH280420 0.891 6.885 12.040 -0.1016 -0.7678 -0.2224 7949TIP3 H180421 0.888 6.934 12.122 0.3806 0.9049 -1.1592 7949TIP3 H280422 0.970 6.831 12.047 1.1600 0.9905 -0.4366 7950TIP3 OH280423 0.625 7.063 11.778 -0.2090 0.0660 0.5811 7950TIP3 H180424 0.713 7.096 11.799 0.2244 -0.8384 0.2689 7950TIP3 H280425 0.598 7.115 11.702 -0.2675 0.8744 1.1496 7951TIP3 OH280426 6.382 5.069 0.684 -0.2956 -0.5611 0.1316 7951TIP3 H180427 6.423 5.102 0.764 -1.3514 0.8799 0.1104 7951TIP3 H280428 6.417 5.125 0.615 -0.2631 -1.0620 -0.2587 7952TIP3 OH280429 10.873 8.737 9.590 0.2651 -0.9079 -0.4166 7952TIP3 H180430 10.852 8.809 9.650 0.0442 0.9057 -2.5517 7952TIP3 H280431 10.963 8.712 9.612 0.4603 0.2546 0.1577 7953TIP3 OH280432 6.654 10.896 10.746 -0.2649 0.6727 -0.0643 7953TIP3 H180433 6.638 10.940 10.830 -1.7126 0.4247 -0.1793 7953TIP3 H280434 6.569 10.899 10.702 -0.3107 -1.7828 -0.2827 7954TIP3 OH280435 6.563 5.575 1.775 0.2769 -0.3798 0.2621 7954TIP3 H180436 6.529 5.628 1.702 -1.1583 0.8192 1.7346 7954TIP3 H280437 6.658 5.588 1.770 0.0256 1.8956 0.1794 7955TIP3 OH280438 6.439 0.903 3.025 -0.0888 0.0151 -0.3285 7955TIP3 H180439 6.475 0.987 2.995 1.3844 0.2079 1.7958 7955TIP3 H280440 6.512 0.859 3.067 -1.0122 -2.0897 -0.7799 7956TIP3 OH280441 5.391 5.111 11.600 -0.0913 -0.0384 -0.3413 7956TIP3 H180442 5.477 5.097 11.562 -0.1544 0.4262 -0.6584 7956TIP3 H280443 5.332 5.057 11.548 -0.2744 1.0593 -1.3217 7957TIP3 OH280444 10.615 3.732 4.393 -0.0022 -0.1874 -0.0289 7957TIP3 H180445 10.616 3.819 4.433 0.1679 0.3117 -1.0814 7957TIP3 H280446 10.525 3.720 4.363 0.2306 0.1065 -0.8751 7958TIP3 OH280447 6.020 10.701 10.820 -0.1145 -0.2881 0.1342 7958TIP3 H180448 6.059 10.645 10.753 -0.9623 -0.2446 -0.4173 7958TIP3 H280449 6.010 10.644 10.896 -2.3767 -1.4094 -0.8764 7959TIP3 OH280450 6.320 6.814 4.703 -0.1161 -0.1791 0.0049 7959TIP3 H180451 6.309 6.774 4.789 1.1517 -1.8985 -0.5707 7959TIP3 H280452 6.303 6.907 4.717 -0.0752 -0.4391 2.0679 7960TIP3 OH280453 10.488 0.547 3.224 0.0707 -0.1225 0.5185 7960TIP3 H180454 10.402 0.508 3.210 -0.7430 1.6886 0.2702 7960TIP3 H280455 10.491 0.564 3.318 0.2608 -0.3868 0.5621 7961TIP3 OH280456 1.579 4.337 12.220 0.2736 -0.3828 0.5442 7961TIP3 H180457 1.659 4.302 12.180 0.1153 -1.2943 0.9912 7961TIP3 H280458 1.542 4.263 12.269 -1.1019 -0.1149 -0.0422 7962TIP3 OH280459 9.913 8.818 12.489 0.4978 -0.3021 0.1826 7962TIP3 H180460 9.824 8.843 12.465 0.8106 0.0866 -0.6196 7962TIP3 H280461 9.954 8.899 12.518 0.2661 -0.6824 1.6465 7963TIP3 OH280462 6.136 2.831 0.203 -0.3732 -0.2925 -0.0901 7963TIP3 H180463 6.114 2.752 0.254 -0.8924 0.0294 0.1958 7963TIP3 H280464 6.228 2.819 0.180 -0.2247 -0.6197 0.6181 7964TIP3 OH280465 1.982 3.660 9.848 0.1166 0.2734 1.0501 7964TIP3 H180466 2.026 3.583 9.812 -0.8639 -0.2740 0.9950 7964TIP3 H280467 1.955 3.710 9.771 -1.9372 -0.8727 0.9740 7965TIP3 OH280468 7.908 4.830 9.409 0.4599 0.4496 0.5445 7965TIP3 H180469 7.860 4.747 9.401 -0.0218 0.6994 0.8068 7965TIP3 H280470 7.894 4.873 9.325 2.1017 -0.4515 -0.2411 7966TIP3 OH280471 7.260 0.672 12.855 -0.1348 -1.0630 -0.1492 7966TIP3 H180472 7.297 0.641 12.938 0.6586 1.1479 0.4121 7966TIP3 H280473 7.178 0.624 12.845 -1.0022 -0.3536 2.6980 7967TIP3 OH280474 7.282 11.882 1.226 -0.1915 -0.5252 -0.1612 7967TIP3 H180475 7.334 11.943 1.278 -1.5022 0.5503 -0.0696 7967TIP3 H280476 7.276 11.922 1.140 -0.0558 -1.1333 -0.4643 7968TIP3 OH280477 1.121 7.949 0.623 0.2203 -0.2754 1.3696 7968TIP3 H180478 1.060 7.975 0.692 -0.5234 -2.1113 1.4745 7968TIP3 H280479 1.125 8.024 0.564 -1.2510 0.3272 1.9891 7969TIP3 OH280480 3.786 6.917 11.793 0.1932 -0.0004 -0.4628 7969TIP3 H180481 3.829 6.894 11.876 1.3237 -0.6024 -1.1926 7969TIP3 H280482 3.736 6.996 11.813 2.1309 1.1074 0.2973 7970TIP3 OH280483 9.891 4.305 3.469 0.2856 -0.2469 -0.0502 7970TIP3 H180484 9.834 4.285 3.395 -0.8734 0.3587 0.6465 7970TIP3 H280485 9.961 4.240 3.464 -0.6099 -1.1851 -0.7890 7971TIP3 OH280486 10.258 9.341 12.063 -0.3566 0.0511 -0.2106 7971TIP3 H180487 10.193 9.409 12.047 -0.4573 0.3401 1.2517 7971TIP3 H280488 10.330 9.386 12.106 -0.2696 -0.6909 0.4543 7972TIP3 OH280489 1.148 7.349 12.672 -0.4469 0.5318 -0.2308 7972TIP3 H180490 1.075 7.390 12.625 -0.7673 0.4329 0.1696 7972TIP3 H280491 1.223 7.404 12.653 -0.4572 0.1921 -1.2916 7973TIP3 OH280492 3.174 0.735 7.579 -0.0437 0.5402 0.6597 7973TIP3 H180493 3.109 0.668 7.556 0.3479 -0.0659 1.2818 7973TIP3 H280494 3.153 0.808 7.521 -0.4216 -0.1519 -0.1213 7974TIP3 OH280495 9.576 3.159 0.926 -0.4210 -0.3782 -0.2474 7974TIP3 H180496 9.520 3.171 0.849 -0.1564 2.4675 -0.1318 7974TIP3 H280497 9.662 3.190 0.897 0.0648 -0.7734 0.7323 7975TIP3 OH280498 11.048 6.405 11.309 -0.0467 -0.1043 0.7591 7975TIP3 H180499 10.965 6.362 11.288 0.4324 -1.2844 1.1909 7975TIP3 H280500 11.045 6.488 11.262 -1.4342 -0.1701 0.7035 7976TIP3 OH280501 6.380 9.091 12.756 1.2116 -0.0433 -0.1716 7976TIP3 H180502 6.444 9.023 12.736 0.9063 -0.8442 1.4050 7976TIP3 H280503 6.393 9.110 12.849 0.7930 1.5506 -0.4082 7977TIP3 OH280504 9.187 2.883 11.755 0.4330 -0.0233 0.1398 7977TIP3 H180505 9.280 2.866 11.737 0.6836 1.0036 0.3790 7977TIP3 H280506 9.175 2.858 11.846 0.6450 0.4559 0.3045 7978TIP3 OH280507 8.617 7.521 8.524 -0.0579 -0.5526 -0.1706 7978TIP3 H180508 8.627 7.562 8.610 0.2653 -0.0809 -0.4317 7978TIP3 H280509 8.529 7.481 8.527 0.2676 -1.2423 0.6641 7979TIP3 OH280510 0.778 8.890 7.884 0.4498 -0.3270 -0.1421 7979TIP3 H180511 0.724 8.875 7.961 -1.2286 2.3949 -0.6769 7979TIP3 H280512 0.867 8.870 7.913 -0.5090 -3.0770 1.3260 7980TIP3 OH280513 0.345 7.682 12.666 -0.7167 0.3941 -0.6188 7980TIP3 H180514 0.332 7.594 12.631 -0.4454 0.9289 -2.1117 7980TIP3 H280515 0.338 7.740 12.590 0.9194 1.5072 0.0311 7981TIP3 OH280516 2.112 2.776 0.651 -0.1018 -0.3518 -0.1709 7981TIP3 H180517 2.092 2.700 0.705 -0.1675 0.9420 1.6980 7981TIP3 H280518 2.099 2.852 0.708 -2.2821 1.2812 -2.5707 7982TIP3 OH280519 7.942 2.060 0.601 -0.4594 -0.2946 -0.3827 7982TIP3 H180520 7.947 2.112 0.521 -0.0976 -0.4843 -0.4846 7982TIP3 H280521 7.866 2.096 0.648 -0.6198 -0.1245 -0.7650 7983TIP3 OH280522 4.380 10.081 2.245 0.4223 0.8709 -0.3592 7983TIP3 H180523 4.457 10.026 2.233 0.9542 1.2308 1.1800 7983TIP3 H280524 4.395 10.156 2.187 0.7781 0.4782 -0.7788 7984TIP3 OH280525 9.322 3.003 2.272 0.2395 0.5341 0.1928 7984TIP3 H180526 9.364 3.022 2.356 -0.7263 -1.2533 1.1170 7984TIP3 H280527 9.306 2.909 2.273 0.2322 0.4447 -2.0322 7985TIP3 OH280528 2.520 3.248 3.518 0.0543 -0.0648 -0.4475 7985TIP3 H180529 2.490 3.338 3.518 0.2772 0.0146 0.0983 7985TIP3 H280530 2.441 3.196 3.506 -0.2833 0.1471 0.7345 7986TIP3 OH280531 2.038 6.258 3.404 -0.1230 -0.4160 -0.5412 7986TIP3 H180532 2.122 6.296 3.378 -0.0327 0.3204 0.7420 7986TIP3 H280533 2.059 6.167 3.426 0.0695 -0.6244 -1.5099 7987TIP3 OH280534 9.457 8.990 3.894 -0.2962 -0.3128 -0.0875 7987TIP3 H180535 9.535 8.947 3.929 0.7311 -1.3172 -3.2428 7987TIP3 H280536 9.489 9.069 3.853 -1.5492 1.1833 1.6331 7988TIP3 OH280537 10.520 7.306 4.368 0.0469 -0.1507 -0.2865 7988TIP3 H180538 10.513 7.216 4.400 0.4232 -0.2275 -0.4156 7988TIP3 H280539 10.483 7.359 4.439 -1.8649 -0.5251 -0.9624 7989TIP3 OH280540 9.007 0.806 1.319 -0.2115 0.2110 0.3771 7989TIP3 H180541 9.000 0.880 1.259 -0.0606 -0.2810 -0.2523 7989TIP3 H280542 9.032 0.845 1.403 -0.2471 0.8811 0.0766 7990TIP3 OH280543 7.133 0.961 0.180 0.3951 -0.5163 0.2190 7990TIP3 H180544 7.132 1.051 0.214 -1.7149 -0.3137 -0.2651 7990TIP3 H280545 7.173 0.970 0.093 -1.6381 0.3641 -0.6987 7991TIP3 OH280546 7.145 7.253 12.455 0.4816 -0.3923 -0.0020 7991TIP3 H180547 7.061 7.242 12.501 0.6802 1.2795 0.8470 7991TIP3 H280548 7.121 7.294 12.372 0.4645 0.3942 0.3804 7992TIP3 OH280549 7.685 6.842 0.992 0.0472 0.0088 0.3714 7992TIP3 H180550 7.766 6.860 0.943 1.1490 -0.5217 1.9232 7992TIP3 H280551 7.694 6.893 1.072 -1.9166 1.1916 -0.1039 7993TIP3 OH280552 2.481 9.897 3.444 0.2220 -0.1191 -0.2661 7993TIP3 H180553 2.565 9.852 3.453 -0.2950 -0.8816 1.0888 7993TIP3 H280554 2.435 9.847 3.376 0.9209 0.4385 -1.1775 7994TIP3 OH280555 9.373 8.821 12.227 -0.4656 0.6450 0.3012 7994TIP3 H180556 9.316 8.749 12.250 0.6312 -0.0713 0.8649 7994TIP3 H280557 9.417 8.793 12.147 -0.1940 0.7659 0.4046 7995TIP3 OH280558 2.582 2.842 8.207 -0.2242 0.0607 0.0162 7995TIP3 H180559 2.675 2.863 8.208 0.0003 -0.6886 2.7844 7995TIP3 H280560 2.538 2.927 8.202 0.5954 0.4509 -0.6953 7996TIP3 OH280561 4.843 11.188 11.448 -0.3865 -0.2352 -0.2601 7996TIP3 H180562 4.757 11.223 11.473 0.8742 2.6790 0.4340 7996TIP3 H280563 4.898 11.203 11.525 1.1430 -0.4791 -1.2677 7997TIP3 OH280564 0.835 9.854 4.039 0.2826 0.2100 -0.0947 7997TIP3 H180565 0.777 9.777 4.038 1.1679 -0.4888 0.7235 7997TIP3 H280566 0.785 9.920 4.087 0.4836 -0.6776 1.4120 7998TIP3 OH280567 1.868 9.674 8.563 0.3160 0.0823 0.2706 7998TIP3 H180568 1.867 9.647 8.655 -1.7093 -2.7132 -0.4337 7998TIP3 H280569 1.961 9.680 8.541 0.9266 3.1008 2.9820 7999TIP3 OH280570 0.446 2.842 9.435 0.2619 0.5881 0.4828 7999TIP3 H180571 0.485 2.928 9.419 -2.3400 1.7625 -0.0192 7999TIP3 H280572 0.354 2.852 9.411 -0.0884 -2.4422 0.1102 8000TIP3 OH280573 6.205 11.826 10.934 0.0700 -0.4527 -0.3220 8000TIP3 H180574 6.118 11.837 10.971 0.3927 0.3024 0.2298 8000TIP3 H280575 6.215 11.731 10.925 -0.6121 -0.5704 0.0718 8001TIP3 OH280576 0.169 5.354 2.566 0.0841 0.5444 0.7819 8001TIP3 H180577 0.130 5.334 2.482 -0.7743 0.2659 1.2344 8001TIP3 H280578 0.158 5.449 2.576 -0.3967 0.4803 0.8642 8002TIP3 OH280579 0.412 11.419 8.723 0.3352 0.3006 -0.5289 8002TIP3 H180580 0.471 11.489 8.692 -0.6910 1.2544 -0.3815 8002TIP3 H280581 0.324 11.456 8.715 -0.1668 -0.5977 0.5479 8003TIP3 OH280582 11.555 11.643 11.012 -0.3555 -0.4566 0.2215 8003TIP3 H180583 11.546 11.609 11.101 1.1343 -0.2774 0.4656 8003TIP3 H280584 11.535 11.737 11.020 -0.1879 -0.4335 0.3692 8004TIP3 OH280585 10.902 4.628 10.696 -0.3314 0.1197 0.3076 8004TIP3 H180586 10.837 4.611 10.628 -0.0821 1.7892 -0.4086 8004TIP3 H280587 10.985 4.600 10.656 -0.3232 0.1411 0.3096 8005TIP3 OH280588 5.811 0.182 1.159 0.7567 0.6000 -0.1994 8005TIP3 H180589 5.860 0.231 1.225 1.0413 0.0270 0.0163 8005TIP3 H280590 5.878 0.154 1.096 0.5796 0.5545 -0.3704 8006TIP3 OH280591 3.056 0.466 11.017 0.1842 0.5145 -0.1487 8006TIP3 H180592 2.983 0.460 11.079 -0.4773 -0.4340 -0.9793 8006TIP3 H280593 3.017 0.441 10.933 1.6566 -0.9157 -0.4562 8007TIP3 OH280594 6.704 4.882 9.744 -0.4941 -0.6225 0.6234 8007TIP3 H180595 6.752 4.813 9.790 -0.6738 0.2528 2.1947 8007TIP3 H280596 6.612 4.859 9.755 -0.5339 -0.5472 0.4595 8008TIP3 OH280597 2.347 2.290 3.954 -0.5497 -0.1857 -0.0714 8008TIP3 H180598 2.418 2.238 3.916 -0.3274 0.3699 -0.4237 8008TIP3 H280599 2.376 2.310 4.043 0.5313 1.4845 -0.7491 8009TIP3 OH280600 2.009 6.302 0.182 0.3913 -0.5515 0.4664 8009TIP3 H180601 1.963 6.224 0.152 0.4007 0.1505 -1.5125 8009TIP3 H280602 1.979 6.372 0.123 1.8957 0.5037 0.9011 8010TIP3 OH280603 11.722 6.306 12.912 0.2983 0.3005 0.1555 8010TIP3 H180604 11.669 6.345 12.843 -0.8286 0.5974 1.1385 8010TIP3 H280605 11.754 6.381 12.963 0.2970 0.0499 0.5340 8011TIP3 OH280606 3.049 1.898 3.418 -0.0607 -0.6676 0.2828 8011TIP3 H180607 3.000 1.951 3.355 -1.5463 -0.8817 1.2030 8011TIP3 H280608 3.095 1.834 3.364 -1.5278 -1.0348 -0.6129 8012TIP3 OH280609 8.284 6.592 9.044 0.0047 -0.0674 -0.1273 8012TIP3 H180610 8.380 6.583 9.045 -0.0731 -1.1364 -0.5384 8012TIP3 H280611 8.266 6.665 9.104 0.9617 -1.0176 1.3957 8013TIP3 OH280612 1.206 2.452 1.383 -0.2116 0.0289 -0.6840 8013TIP3 H180613 1.263 2.450 1.307 -1.3795 -0.2655 -1.5661 8013TIP3 H280614 1.159 2.536 1.376 -0.9192 -0.3672 -0.7338 8014TIP3 OH280615 4.228 1.004 0.337 -0.5025 0.6420 0.2159 8014TIP3 H180616 4.132 1.013 0.340 -0.9364 -2.0663 -1.5481 8014TIP3 H280617 4.245 0.918 0.375 1.0114 0.2292 -1.2960 8015TIP3 OH280618 10.238 5.411 1.889 0.2125 0.2113 -0.0238 8015TIP3 H180619 10.305 5.455 1.942 0.2984 -2.2449 2.0867 8015TIP3 H280620 10.155 5.446 1.922 0.3328 0.0507 0.4648 8016TIP3 OH280621 9.929 10.454 8.373 0.1441 0.2379 0.2582 8016TIP3 H180622 9.926 10.532 8.317 -0.0025 -0.8005 -1.2081 8016TIP3 H280623 9.986 10.481 8.446 1.4885 1.1948 -1.0672 8017TIP3 OH280624 9.301 7.608 0.245 0.0506 0.6286 -0.2512 8017TIP3 H180625 9.210 7.581 0.237 -0.7300 2.0352 2.4825 8017TIP3 H280626 9.337 7.549 0.311 0.9480 0.5308 -0.8107 8018TIP3 OH280627 3.659 0.361 11.426 0.2118 -0.1571 -0.0977 8018TIP3 H180628 3.684 0.294 11.362 2.9952 2.3614 -1.9424 8018TIP3 H280629 3.697 0.332 11.508 -0.7568 -1.9858 -0.2670 8019TIP3 OH280630 2.972 3.721 0.995 -1.0029 0.4288 -0.3170 8019TIP3 H180631 3.058 3.737 0.956 -0.9025 -1.0154 -0.7695 8019TIP3 H280632 2.910 3.732 0.923 -0.9293 -1.0735 -0.6415 8020TIP3 OH280633 4.294 9.916 4.608 0.1449 -0.1537 0.1498 8020TIP3 H180634 4.309 10.009 4.593 1.1349 -0.5178 -1.3513 8020TIP3 H280635 4.235 9.913 4.683 0.4284 1.6607 0.4917 8021TIP3 OH280636 0.367 8.604 9.033 0.9137 0.0601 -0.2508 8021TIP3 H180637 0.340 8.693 9.009 2.8540 0.7221 -0.1493 8021TIP3 H280638 0.366 8.556 8.950 1.0875 0.5367 -0.5381 8022TIP3 OH280639 3.649 0.179 10.352 1.0660 0.0614 -0.4470 8022TIP3 H180640 3.620 0.090 10.332 1.7200 0.2912 -2.7435 8022TIP3 H280641 3.723 0.167 10.412 -0.6708 -0.7356 1.6597 8023TIP3 OH280642 10.884 2.764 11.734 -0.1970 0.1052 -0.0120 8023TIP3 H180643 10.845 2.771 11.648 -1.5918 -1.0789 0.4897 8023TIP3 H280644 10.945 2.690 11.728 -0.7950 -0.4133 0.1765 8024TIP3 OH280645 9.860 11.319 1.413 0.1804 0.2343 0.2244 8024TIP3 H180646 9.864 11.262 1.490 1.2375 -1.3041 -0.9109 8024TIP3 H280647 9.951 11.343 1.396 0.1741 -0.8029 -1.4914 8025TIP3 OH280648 11.382 8.140 7.830 -0.0827 0.4686 -0.3918 8025TIP3 H180649 11.381 8.226 7.787 0.1563 0.8810 0.4204 8025TIP3 H280650 11.474 8.126 7.853 -0.2403 0.3523 0.1771 8026TIP3 OH280651 3.797 8.548 10.737 0.0270 0.0976 -0.3111 8026TIP3 H180652 3.793 8.628 10.788 1.4655 1.0447 -1.5630 8026TIP3 H280653 3.889 8.542 10.710 -0.8054 0.2703 -3.6248 8027TIP3 OH280654 4.199 8.294 10.305 -0.0656 -0.2644 0.2232 8027TIP3 H180655 4.275 8.348 10.283 -0.2061 0.2570 0.9626 8027TIP3 H280656 4.162 8.268 10.220 -0.2065 1.1205 -0.1670 8028TIP3 OH280657 8.854 11.704 0.631 0.0158 -0.5621 -0.3556 8028TIP3 H180658 8.789 11.704 0.562 -1.0525 -1.9741 0.5964 8028TIP3 H280659 8.856 11.794 0.662 0.5439 0.1085 -2.2030 8029TIP3 OH280660 1.526 6.186 3.384 -0.1209 -0.3794 0.2626 8029TIP3 H180661 1.592 6.122 3.410 1.8475 1.4209 -0.0211 8029TIP3 H280662 1.530 6.188 3.288 -0.3890 -0.0734 0.2527 8030TIP3 OH280663 11.536 9.880 3.316 0.9066 0.4424 0.0011 8030TIP3 H180664 11.513 9.970 3.339 0.4494 0.2969 0.1330 8030TIP3 H280665 11.501 9.868 3.228 -0.2321 -0.0185 0.4908 8031TIP3 OH280666 5.452 5.249 12.504 0.3937 0.0651 -0.0307 8031TIP3 H180667 5.539 5.288 12.518 -0.4301 2.4367 -1.0509 8031TIP3 H280668 5.470 5.162 12.469 2.3503 -0.5221 2.1651 8032TIP3 OH280669 0.201 4.292 2.664 -0.1960 -0.0613 -0.5061 8032TIP3 H180670 0.282 4.309 2.616 1.2259 -0.8264 1.4404 8032TIP3 H280671 0.206 4.199 2.686 -1.2147 0.0663 0.3296 8033TIP3 OH280672 5.095 6.550 2.543 -0.2795 -0.2350 -0.1139 8033TIP3 H180673 5.113 6.466 2.502 -0.0591 -0.2065 -0.0766 8033TIP3 H280674 5.038 6.529 2.617 -0.4784 -0.3143 -0.2889 8034TIP3 OH280675 11.014 8.484 1.513 0.2689 0.0862 -0.0522 8034TIP3 H180676 10.932 8.512 1.473 0.2408 -0.5088 -0.4275 8034TIP3 H280677 10.986 8.428 1.586 0.3389 -0.5071 -0.4726 8035TIP3 OH280678 2.713 8.066 9.298 -0.1745 0.5807 0.7302 8035TIP3 H180679 2.620 8.083 9.311 -0.9208 -0.2858 -2.4442 8035TIP3 H280680 2.751 8.152 9.280 -1.1758 0.6124 -1.5943 8036TIP3 OH280681 0.371 6.370 0.948 0.3332 -0.8523 -0.2056 8036TIP3 H180682 0.424 6.407 0.878 1.6070 0.0196 1.1560 8036TIP3 H280683 0.432 6.320 1.002 -0.2911 -0.2626 1.1080 8037TIP3 OH280684 7.459 8.164 3.537 0.4113 0.6321 0.4578 8037TIP3 H180685 7.478 8.240 3.481 -0.5436 0.2865 -0.3846 8037TIP3 H280686 7.368 8.177 3.564 0.5897 0.3418 1.2189 8038TIP3 OH280687 7.369 1.053 11.457 0.3430 0.0742 -0.3433 8038TIP3 H180688 7.413 1.003 11.389 -0.0526 -0.3672 -0.2760 8038TIP3 H280689 7.398 1.013 11.539 -0.8515 -0.7893 -0.3205 8039TIP3 OH280690 4.980 1.280 2.077 -0.3354 -0.1379 -0.4060 8039TIP3 H180691 5.017 1.368 2.066 1.7957 -1.0236 -0.6229 8039TIP3 H280692 4.885 1.295 2.076 -0.0773 2.4139 1.5372 8040TIP3 OH280693 2.779 6.942 9.937 0.3783 0.0203 0.0889 8040TIP3 H180694 2.728 6.977 10.011 -0.3004 -0.9043 0.0792 8040TIP3 H280695 2.858 6.906 9.978 1.4364 2.1460 0.0235 8041TIP3 OH280696 3.300 2.659 9.044 -0.4559 -0.0897 0.3773 8041TIP3 H180697 3.267 2.749 9.045 -1.4462 -0.4391 0.1005 8041TIP3 H280698 3.238 2.610 9.098 0.1983 -0.5692 0.6994 8042TIP3 OH280699 0.835 5.514 3.812 0.5003 -0.6357 0.2439 8042TIP3 H180700 0.822 5.602 3.847 0.3401 -0.3023 -0.6321 8042TIP3 H280701 0.846 5.458 3.889 -2.4079 -0.3643 0.9590 8043TIP3 OH280702 8.942 4.253 10.078 -0.6854 0.2154 0.3122 8043TIP3 H180703 8.905 4.190 10.016 0.4485 1.2299 -1.4918 8043TIP3 H280704 8.963 4.200 10.155 -0.8969 -1.3911 -0.6747 8044TIP3 OH280705 11.360 9.424 3.553 -0.3144 0.1241 -0.2587 8044TIP3 H180706 11.394 9.357 3.494 -1.2848 -0.1849 -0.4777 8044TIP3 H280707 11.365 9.506 3.503 -1.9559 -0.2698 -1.1203 8045TIP3 OH280708 9.231 5.316 11.964 -0.2657 0.2965 0.3736 8045TIP3 H180709 9.163 5.264 11.922 -0.3588 0.9603 -0.3341 8045TIP3 H280710 9.306 5.256 11.972 -0.6376 -0.1780 0.3498 8046TIP3 OH280711 0.936 1.874 2.750 0.1182 -0.2902 0.6411 8046TIP3 H180712 0.882 1.908 2.821 0.3183 0.6275 0.3688 8046TIP3 H280713 0.896 1.908 2.670 1.9565 1.7923 0.4928 8047TIP3 OH280714 10.653 11.621 1.115 -0.6296 0.0442 0.1495 8047TIP3 H180715 10.564 11.627 1.149 -1.1534 2.4013 -1.4225 8047TIP3 H280716 10.681 11.531 1.135 -2.4686 -0.0473 2.7273 8048TIP3 OH280717 11.574 11.419 3.179 -0.0394 -0.1528 -0.1398 8048TIP3 H180718 11.643 11.478 3.150 0.1616 -0.7100 -0.8272 8048TIP3 H280719 11.495 11.449 3.134 0.1442 -0.6354 -0.8015 8049TIP3 OH280720 2.544 2.828 3.160 0.3230 -0.9449 0.4514 8049TIP3 H180721 2.626 2.842 3.207 1.0311 0.9779 -1.1942 8049TIP3 H280722 2.476 2.853 3.222 1.0774 -0.7309 1.2132 8050TIP3 OH280723 10.323 4.551 12.737 -0.1337 -0.8194 -0.0455 8050TIP3 H180724 10.245 4.574 12.789 -0.0307 -2.9649 1.1423 8050TIP3 H280725 10.302 4.582 12.649 -1.2942 0.8294 0.7389 8051TIP3 OH280726 8.286 1.960 11.770 0.2506 -0.0775 0.0500 8051TIP3 H180727 8.314 1.876 11.805 -0.4414 0.2352 1.4046 8051TIP3 H280728 8.287 2.019 11.845 0.0534 0.9594 -0.7414 8052TIP3 OH280729 1.137 6.424 3.725 -0.1389 -0.2232 -0.3102 8052TIP3 H180730 1.054 6.427 3.676 0.3108 0.8703 -1.0425 8052TIP3 H280731 1.166 6.515 3.728 1.3361 -0.6636 -0.5762 8053TIP3 OH280732 11.145 0.849 12.862 0.0141 0.1398 0.1020 8053TIP3 H180733 11.230 0.865 12.902 -0.2679 0.8378 0.4357 8053TIP3 H280734 11.137 0.753 12.861 -0.5484 0.0598 3.0066 8054TIP3 OH280735 11.686 0.435 2.041 -0.1794 -0.1707 -0.1150 8054TIP3 H180736 11.607 0.453 1.989 -0.9780 0.3193 1.1958 8054TIP3 H280737 11.725 0.521 2.055 -1.0241 -0.0155 1.6289 8055TIP3 OH280738 9.732 5.329 1.390 -0.7632 0.1614 -0.0294 8055TIP3 H180739 9.726 5.336 1.295 2.3862 0.0264 -0.3492 8055TIP3 H280740 9.819 5.364 1.412 -0.0924 -2.5579 2.4126 8056TIP3 OH280741 3.179 5.115 1.661 -0.6837 0.5656 0.2306 8056TIP3 H180742 3.196 5.116 1.567 -1.6146 1.2920 0.0525 8056TIP3 H280743 3.120 5.189 1.675 0.1523 1.0117 1.5321 8057TIP3 OH280744 5.235 10.884 9.906 -0.0933 -0.1980 -0.1207 8057TIP3 H180745 5.194 10.801 9.931 -0.3249 0.1798 0.7572 8057TIP3 H280746 5.183 10.951 9.949 0.8685 0.3353 0.2423 8058TIP3 OH280747 8.703 1.428 10.445 0.0960 0.1312 -0.5339 8058TIP3 H180748 8.688 1.334 10.433 1.4689 -0.3901 1.2792 8058TIP3 H280749 8.779 1.447 10.390 -0.0761 0.1572 -0.7668 8059TIP3 OH280750 2.523 8.735 1.606 -0.1943 -0.2592 0.4589 8059TIP3 H180751 2.535 8.773 1.519 1.7056 0.0257 0.8240 8059TIP3 H280752 2.566 8.795 1.666 0.7335 -1.7187 1.3193 8060TIP3 OH280753 2.114 5.319 9.949 0.4700 -0.5746 0.3936 8060TIP3 H180754 2.209 5.321 9.936 0.1668 1.3044 -2.2745 8060TIP3 H280755 2.090 5.411 9.958 -1.2108 -0.9609 0.1123 8061TIP3 OH280756 3.007 9.905 3.577 0.2036 -0.9874 -0.0776 8061TIP3 H180757 2.971 9.864 3.656 -1.4611 2.9333 1.4679 8061TIP3 H280758 3.023 9.996 3.603 1.5558 -0.0126 -3.7452 8062TIP3 OH280759 11.567 10.858 9.531 0.0379 -0.7474 -0.8326 8062TIP3 H180760 11.588 10.764 9.530 1.5757 -0.4341 -1.9695 8062TIP3 H280761 11.552 10.880 9.439 -0.2158 0.1490 -0.5850 8063TIP3 OH280762 8.258 4.209 11.780 -0.9691 0.5647 -0.5751 8063TIP3 H180763 8.268 4.119 11.750 -1.0484 0.7958 -1.3102 8063TIP3 H280764 8.194 4.247 11.720 1.6850 2.1544 -2.6341 8064TIP3 OH280765 8.750 6.741 10.581 -0.5347 0.6391 0.4081 8064TIP3 H180766 8.717 6.800 10.649 0.3742 1.3367 0.2680 8064TIP3 H280767 8.760 6.797 10.504 -0.9709 -0.0129 -0.1327 8065TIP3 OH280768 0.135 6.409 2.075 -0.0393 -0.5986 0.0656 8065TIP3 H180769 0.109 6.461 1.999 -1.5649 -1.2808 0.0823 8065TIP3 H280770 0.213 6.453 2.109 1.3108 -0.8254 -2.4537 8066TIP3 OH280771 3.262 7.246 10.223 -0.3530 -0.4796 0.0345 8066TIP3 H180772 3.184 7.291 10.254 1.6296 3.2900 0.0754 8066TIP3 H280773 3.259 7.256 10.128 -0.0372 -0.5229 0.0191 8067TIP3 OH280774 6.319 4.181 9.788 -0.0415 0.4449 -0.1538 8067TIP3 H180775 6.365 4.126 9.852 -0.8926 -0.8763 -0.6401 8067TIP3 H280776 6.256 4.230 9.841 -0.2247 -0.0823 0.1265 8068TIP3 OH280777 6.677 1.983 11.220 -0.0765 -0.4254 -0.1575 8068TIP3 H180778 6.655 1.966 11.128 1.5951 2.4209 -1.2147 8068TIP3 H280779 6.619 2.054 11.246 0.9737 0.3274 0.2124 8069TIP3 OH280780 0.887 3.488 8.597 0.2074 -0.2518 0.2076 8069TIP3 H180781 0.800 3.447 8.591 1.2215 -2.3824 -0.8440 8069TIP3 H280782 0.919 3.489 8.507 1.6012 -0.2058 0.6919 8070TIP3 OH280783 7.846 3.111 1.679 0.5310 -0.6096 -0.3300 8070TIP3 H180784 7.764 3.158 1.664 -0.8400 -2.5351 0.7427 8070TIP3 H280785 7.914 3.174 1.656 -1.2188 1.3620 -0.3714 8071TIP3 OH280786 0.442 1.549 0.392 -0.1847 -0.1490 0.4978 8071TIP3 H180787 0.432 1.644 0.385 -1.8510 -0.4115 -1.5583 8071TIP3 H280788 0.533 1.537 0.418 -0.5702 2.0339 3.3812 8072TIP3 OH280789 6.918 4.910 8.149 -0.0065 -0.9029 0.2936 8072TIP3 H180790 6.992 4.864 8.110 0.1630 -1.3525 1.1323 8072TIP3 H280791 6.842 4.856 8.129 -0.3428 0.2250 -1.7274 8073TIP3 OH280792 7.738 5.976 8.366 -0.6949 0.1098 -0.3963 8073TIP3 H180793 7.699 5.891 8.347 -3.5386 0.9975 0.8594 8073TIP3 H280794 7.788 5.962 8.446 0.6714 -0.7966 -1.3656 8074TIP3 OH280795 0.831 5.052 3.591 -0.3815 0.1077 -0.9612 8074TIP3 H180796 0.774 5.106 3.536 -0.3655 -1.5374 -2.6846 8074TIP3 H280797 0.918 5.091 3.579 -0.6228 0.6962 -0.8492 8075TIP3 OH280798 5.635 11.249 2.174 0.0558 -0.1260 0.0781 8075TIP3 H180799 5.610 11.197 2.250 -0.4746 0.0922 0.0576 8075TIP3 H280800 5.713 11.207 2.140 -0.6672 -1.2280 -0.2573 8076TIP3 OH280801 8.922 9.216 10.007 -0.3573 -0.0466 -0.0923 8076TIP3 H180802 8.847 9.246 10.058 0.6166 0.9692 0.7918 8076TIP3 H280803 8.992 9.277 10.029 1.2101 -1.9138 0.3590 8077TIP3 OH280804 2.619 5.275 0.524 0.8764 -0.1030 0.1671 8077TIP3 H180805 2.673 5.198 0.505 0.6508 -0.2222 -0.0055 8077TIP3 H280806 2.578 5.297 0.440 0.6896 0.0104 0.2863 8078TIP3 OH280807 6.854 6.229 11.581 0.1672 0.5860 0.4508 8078TIP3 H180808 6.902 6.185 11.651 -0.0835 1.2081 1.0216 8078TIP3 H280809 6.834 6.160 11.518 1.7443 0.2972 0.2310 8079TIP3 OH280810 5.033 0.271 8.994 -0.0802 0.3787 -0.0920 8079TIP3 H180811 4.988 0.355 8.981 -1.0253 0.1297 1.3272 8079TIP3 H280812 5.082 0.282 9.075 0.3354 -0.2359 -0.2507 8080TIP3 OH280813 10.878 10.052 1.417 -0.4514 0.3129 -0.3454 8080TIP3 H180814 10.825 9.981 1.455 1.3287 0.1146 2.0439 8080TIP3 H280815 10.899 10.022 1.329 0.3567 -2.2767 0.6217 8081TIP3 OH280816 2.529 1.590 4.500 0.4098 -0.0899 -0.0651 8081TIP3 H180817 2.578 1.514 4.470 1.8645 0.6321 0.3588 8081TIP3 H280818 2.571 1.614 4.583 -0.4884 0.7264 0.1721 8082TIP3 OH280819 8.972 5.568 8.669 -0.4414 0.6276 -0.3793 8082TIP3 H180820 8.930 5.603 8.590 -0.6685 -0.9333 -0.9729 8082TIP3 H280821 9.064 5.557 8.644 -0.1757 1.5923 0.0991 8083TIP3 OH280822 10.525 7.767 2.946 -0.9193 -1.1625 -0.1521 8083TIP3 H180823 10.453 7.813 2.902 -0.6583 0.7072 1.2323 8083TIP3 H280824 10.481 7.708 3.008 -1.3529 0.5435 1.2567 8084TIP3 OH280825 11.266 4.249 8.295 -0.2088 -0.0848 0.2126 8084TIP3 H180826 11.295 4.160 8.273 -1.2901 -0.5409 0.5565 8084TIP3 H280827 11.177 4.254 8.259 -0.4557 0.5784 0.8959 8085TIP3 OH280828 1.763 10.611 10.576 0.1872 -0.3068 0.2588 8085TIP3 H180829 1.760 10.647 10.488 -1.6243 1.0274 0.7919 8085TIP3 H280830 1.790 10.684 10.631 1.6491 -1.2147 0.8153 8086TIP3 OH280831 0.040 7.943 0.074 -0.5528 -0.5104 0.2870 8086TIP3 H180832 -0.025 8.012 0.064 2.5736 2.8634 1.2886 8086TIP3 H280833 0.059 7.941 0.168 2.4231 0.4321 -0.1869 8087TIP3 OH280834 2.053 0.635 10.610 -0.4911 0.5762 0.1193 8087TIP3 H180835 2.040 0.555 10.661 0.8095 0.0861 -0.2784 8087TIP3 H280836 2.114 0.687 10.663 -0.2524 0.6935 -0.2650 8088TIP3 OH280837 2.781 4.467 3.044 -0.1092 -0.1178 -1.0929 8088TIP3 H180838 2.745 4.457 2.955 -2.3110 0.0366 -0.2928 8088TIP3 H280839 2.762 4.384 3.087 -3.8725 1.4273 0.7224 8089TIP3 OH280840 1.560 7.893 7.493 -0.1956 -0.4620 -0.3409 8089TIP3 H180841 1.536 7.810 7.533 -1.6624 0.5025 0.8586 8089TIP3 H280842 1.496 7.907 7.423 -0.3943 -0.0049 -0.0735 8090TIP3 OH280843 7.460 3.424 10.411 -0.2827 -0.1281 -0.5105 8090TIP3 H180844 7.454 3.443 10.504 0.3388 0.5880 -0.6114 8090TIP3 H280845 7.393 3.479 10.370 1.2261 1.6051 -0.7553 8091TIP3 OH280846 1.325 6.812 12.246 -0.1288 -0.6020 0.3531 8091TIP3 H180847 1.358 6.813 12.336 0.4176 -1.2853 0.1722 8091TIP3 H280848 1.402 6.794 12.193 -0.1998 1.1425 -0.3854 8092TIP3 OH280849 2.202 4.732 11.095 -0.0118 -0.0961 0.2372 8092TIP3 H180850 2.282 4.774 11.063 -0.3147 0.5515 0.3140 8092TIP3 H280851 2.157 4.703 11.016 1.1381 -2.0725 0.2567 8093TIP3 OH280852 4.790 7.612 1.654 -0.1121 0.0285 -0.0656 8093TIP3 H180853 4.872 7.563 1.651 -1.1698 -1.8123 -0.8662 8093TIP3 H280854 4.804 7.687 1.596 1.1322 -0.0244 0.1531 8094TIP3 OH280855 0.208 3.621 1.822 0.5412 0.1019 -0.1210 8094TIP3 H180856 0.171 3.559 1.885 -0.3088 0.8457 0.1328 8094TIP3 H280857 0.298 3.635 1.852 0.5226 -0.4775 0.2180 8095TIP3 OH280858 3.348 0.794 3.565 0.0677 0.0952 -0.9852 8095TIP3 H180859 3.426 0.738 3.557 0.3638 0.3871 -0.2418 8095TIP3 H280860 3.315 0.777 3.653 -1.0491 -0.4372 -1.4847 8096TIP3 OH280861 6.961 0.019 8.402 0.2771 0.3561 -0.7283 8096TIP3 H180862 6.877 0.041 8.362 -0.5415 -0.4223 0.5045 8096TIP3 H280863 7.025 0.071 8.353 -1.0774 2.1147 -0.7186 8097TIP3 OH280864 9.036 2.668 10.472 -0.2177 -0.2760 -0.1692 8097TIP3 H180865 9.021 2.747 10.420 -0.4773 -0.7165 -0.7864 8097TIP3 H280866 9.023 2.696 10.563 0.3632 0.5397 -0.3228 8098TIP3 OH280867 10.805 0.463 0.276 0.1226 -0.0574 -0.1799 8098TIP3 H180868 10.726 0.499 0.318 1.1701 0.5754 1.3426 8098TIP3 H280869 10.798 0.368 0.290 -0.2607 0.0158 0.1493 8099TIP3 OH280870 8.236 0.872 7.702 -0.1229 -0.6114 0.3191 8099TIP3 H180871 8.221 0.808 7.771 -1.6568 0.5604 1.1349 8099TIP3 H280872 8.253 0.954 7.749 -0.7681 0.1169 -0.6828 8100TIP3 OH280873 0.561 8.929 9.065 0.0004 0.3093 0.0220 8100TIP3 H180874 0.630 8.968 9.119 -0.7345 1.1668 0.3754 8100TIP3 H280875 0.549 8.841 9.101 1.9478 -0.4518 -1.0267 8101TIP3 OH280876 9.820 2.483 8.806 -0.3252 -0.3902 -0.1327 8101TIP3 H180877 9.787 2.556 8.754 -1.0113 -1.1572 -0.7939 8101TIP3 H280878 9.743 2.430 8.825 -0.0461 -0.2669 1.4668 8102TIP3 OH280879 5.594 1.875 2.410 -0.4964 0.1467 0.2101 8102TIP3 H180880 5.650 1.803 2.438 -0.8217 0.2906 1.2403 8102TIP3 H280881 5.651 1.929 2.355 -0.4392 -1.2410 -1.1739 8103TIP3 OH280882 3.094 5.192 3.920 -0.6247 0.3981 0.3063 8103TIP3 H180883 3.110 5.111 3.871 -2.0860 0.5365 -0.4669 8103TIP3 H280884 3.116 5.261 3.857 1.3594 0.6515 1.2134 8104TIP3 OH280885 3.519 3.636 10.767 0.3167 -0.1714 0.5369 8104TIP3 H180886 3.556 3.605 10.850 -0.3165 1.8254 1.6282 8104TIP3 H280887 3.593 3.675 10.721 0.3692 0.1765 0.9075 8105TIP3 OH280888 11.704 5.987 4.152 0.7080 0.3376 0.1301 8105TIP3 H180889 11.730 6.034 4.231 -3.0153 2.2879 0.4129 8105TIP3 H280890 11.667 5.905 4.183 -1.2658 1.3424 0.5739 8106TIP3 OH280891 8.308 9.115 3.107 0.0429 -0.3204 -0.0169 8106TIP3 H180892 8.367 9.043 3.130 -0.2417 -0.2181 1.0561 8106TIP3 H280893 8.238 9.111 3.172 -1.0573 -0.3248 -1.1626 8107TIP3 OH280894 4.813 11.939 4.491 0.0331 0.2081 0.0215 8107TIP3 H180895 4.888 11.888 4.520 0.7719 -0.7450 -3.2128 8107TIP3 H280896 4.738 11.899 4.536 0.8364 -2.4782 -0.8726 8108TIP3 OH280897 11.761 11.477 12.272 -0.0307 -0.0451 0.2555 8108TIP3 H180898 11.800 11.506 12.190 -0.6931 1.4238 0.4303 8108TIP3 H280899 11.683 11.428 12.245 -0.2687 0.4680 0.0061 8109TIP3 OH280900 10.594 6.591 11.661 0.2361 0.5352 -0.1799 8109TIP3 H180901 10.527 6.523 11.659 2.2415 -1.6088 0.5224 8109TIP3 H280902 10.641 6.576 11.744 0.1533 3.4611 0.5039 8110TIP3 OH280903 6.731 8.913 3.422 -0.5449 -0.1971 0.6317 8110TIP3 H180904 6.675 8.989 3.404 0.2745 0.0476 -1.1178 8110TIP3 H280905 6.760 8.884 3.335 0.3208 -1.6255 1.3653 8111TIP3 OH280906 2.119 4.023 9.466 -0.4832 -0.3774 0.3186 8111TIP3 H180907 2.106 4.116 9.447 0.7455 -0.2197 0.2247 8111TIP3 H280908 2.195 4.021 9.523 1.5727 -1.5479 -2.2970 8112TIP3 OH280909 2.088 11.441 11.184 0.4152 -0.6988 -0.4294 8112TIP3 H180910 2.181 11.434 11.206 0.3709 0.2457 0.1549 8112TIP3 H280911 2.086 11.484 11.099 0.5056 0.6110 0.2087 8113TIP3 OH280912 4.473 0.905 0.535 0.8477 -0.1078 -0.3614 8113TIP3 H180913 4.547 0.871 0.483 1.2293 -0.4736 0.4023 8113TIP3 H280914 4.483 1.000 0.531 0.0866 -0.0601 -2.0751 8114TIP3 OH280915 10.113 7.629 0.475 0.4882 0.8660 0.0218 8114TIP3 H180916 10.132 7.622 0.381 -1.1668 1.1601 -0.3790 8114TIP3 H280917 10.178 7.573 0.517 0.2657 -0.5986 -1.4486 8115TIP3 OH280918 9.004 1.213 10.461 0.4699 -0.6389 -0.2769 8115TIP3 H180919 8.952 1.133 10.458 0.6304 -0.7319 -2.2689 8115TIP3 H280920 8.984 1.258 10.378 1.2323 0.8322 0.2924 8116TIP3 OH280921 8.842 6.403 9.506 -0.0798 -0.0703 0.7175 8116TIP3 H180922 8.933 6.377 9.521 0.0605 0.5152 0.9054 8116TIP3 H280923 8.798 6.323 9.477 0.5524 -0.3012 0.3808 8117TIP3 OH280924 0.544 0.752 8.235 0.4319 0.1375 -0.0457 8117TIP3 H180925 0.541 0.672 8.184 -2.8367 1.0342 -1.4598 8117TIP3 H280926 0.600 0.730 8.310 2.8491 -2.1679 -2.2942 8118TIP3 OH280927 6.216 9.271 0.653 -0.1492 -0.6401 0.4353 8118TIP3 H180928 6.222 9.366 0.641 1.8543 -0.7718 0.0320 8118TIP3 H280929 6.164 9.240 0.578 1.4761 -0.1164 -0.9631 8119TIP3 OH280930 10.194 11.043 3.906 -0.0213 0.1239 -0.0502 8119TIP3 H180931 10.253 11.036 3.831 -0.8577 -0.9929 -0.6313 8119TIP3 H280932 10.252 11.064 3.980 1.2138 -1.4792 -0.4998 8120TIP3 OH280933 4.058 2.592 8.587 -0.0882 0.0211 0.2898 8120TIP3 H180934 4.124 2.661 8.583 -1.3808 1.3161 0.4855 8120TIP3 H280935 4.015 2.595 8.501 -1.8078 1.2054 1.1372 8121TIP3 OH280936 8.813 10.004 10.944 0.7597 -0.1927 0.2416 8121TIP3 H180937 8.791 9.985 11.036 1.2496 -0.4789 0.3053 8121TIP3 H280938 8.740 9.968 10.894 -0.0649 0.9594 0.5791 8122TIP3 OH280939 3.434 11.804 8.832 -0.1842 -0.3607 -0.6777 8122TIP3 H180940 3.464 11.747 8.760 0.8436 0.9933 -1.3720 8122TIP3 H280941 3.371 11.751 8.880 1.0322 -2.2369 -1.0513 8123TIP3 OH280942 2.242 8.452 10.686 0.3134 -0.2161 -0.0340 8123TIP3 H180943 2.306 8.492 10.628 -1.0647 1.3648 -0.5358 8123TIP3 H280944 2.166 8.436 10.630 -0.6571 0.3428 1.0949 8124TIP3 OH280945 1.714 6.803 3.122 -0.2057 0.2683 0.1610 8124TIP3 H180946 1.802 6.838 3.138 -0.3515 0.5241 0.4185 8124TIP3 H280947 1.728 6.712 3.098 0.0545 -0.0446 1.4177 8125TIP3 OH280948 8.655 1.350 11.438 0.8220 0.2661 0.4565 8125TIP3 H180949 8.672 1.422 11.377 1.2631 -0.9764 -0.9609 8125TIP3 H280950 8.587 1.298 11.394 1.4464 -0.8861 0.8048 8126TIP3 OH280951 11.641 2.997 0.014 -0.3699 -0.1175 0.4486 8126TIP3 H180952 11.628 3.064 0.082 -0.1849 -1.0318 1.4141 8126TIP3 H280953 11.702 2.935 0.053 2.1913 0.8735 -1.7009 8127TIP3 OH280954 1.572 3.213 1.008 -0.3538 -0.2028 -0.0277 8127TIP3 H180955 1.509 3.273 0.969 -1.9464 -1.7532 0.0545 8127TIP3 H280956 1.529 3.128 1.006 0.3788 -0.7688 3.0552 8128TIP3 OH280957 7.517 2.441 10.455 0.1837 0.1048 -0.4252 8128TIP3 H180958 7.465 2.383 10.510 2.1246 -1.6591 -0.3088 8128TIP3 H280959 7.506 2.407 10.366 -0.4594 1.0122 -0.7118 8129TIP3 OH280960 4.858 0.443 9.529 -0.3832 -1.0121 0.4814 8129TIP3 H180961 4.899 0.518 9.486 0.4854 -0.6152 1.9269 8129TIP3 H280962 4.826 0.479 9.613 -2.4048 -1.6447 0.0324 8130TIP3 OH280963 8.118 11.433 8.691 -0.3191 0.1209 0.1841 8130TIP3 H180964 8.114 11.394 8.779 2.6861 0.2542 0.4677 8130TIP3 H280965 8.174 11.374 8.641 -2.0670 -0.0110 -1.7593 8131TIP3 OH280966 1.684 9.027 3.961 -0.0312 -0.2433 -0.2568 8131TIP3 H180967 1.652 9.058 3.877 -0.9114 -0.7181 -0.1027 8131TIP3 H280968 1.607 9.025 4.017 0.2895 -1.2423 0.1742 8132TIP3 OH280969 7.036 5.041 3.007 -0.1425 0.2824 -0.3349 8132TIP3 H180970 7.117 4.992 3.019 -0.1213 0.1649 -0.9696 8132TIP3 H280971 7.015 5.032 2.915 0.0896 1.8303 -0.5737 8133TIP3 OH280972 0.465 4.389 2.517 0.2761 0.1123 0.2065 8133TIP3 H180973 0.517 4.407 2.596 -0.7085 -1.0604 1.1473 8133TIP3 H280974 0.529 4.357 2.453 1.0637 0.9411 0.5551 8134TIP3 OH280975 2.798 5.132 0.159 0.0698 0.3029 0.0140 8134TIP3 H180976 2.809 5.068 0.228 0.2369 0.2151 -0.0910 8134TIP3 H280977 2.878 5.185 0.163 0.7004 -0.5196 -0.9464 8135TIP3 OH280978 2.533 0.934 9.647 0.0096 0.5883 -0.5936 8135TIP3 H180979 2.624 0.961 9.658 0.1035 0.0261 0.0530 8135TIP3 H280980 2.485 1.017 9.636 0.2945 1.0629 1.3300 8136TIP3 OH280981 6.149 2.132 4.196 -0.7244 -0.0916 0.2088 8136TIP3 H180982 6.060 2.155 4.222 -0.9585 -0.7762 0.0241 8136TIP3 H280983 6.154 2.037 4.205 -0.0192 -0.0666 0.1911 8137TIP3 OH280984 10.637 6.829 9.996 0.6453 0.3225 0.4055 8137TIP3 H180985 10.612 6.913 9.957 1.0423 -0.3941 -1.5153 8137TIP3 H280986 10.731 6.822 9.981 0.8538 0.0903 1.7108 8138TIP3 OH280987 2.171 4.040 11.531 0.2733 -0.5155 -0.6152 8138TIP3 H180988 2.118 4.066 11.606 0.2179 -0.4844 -0.6657 8138TIP3 H280989 2.205 4.122 11.496 -0.6055 -0.4263 -1.3006 8139TIP3 OH280990 8.793 10.012 10.020 -0.4036 -0.1770 0.2677 8139TIP3 H180991 8.738 10.087 9.997 -0.4279 -0.8366 -2.1011 8139TIP3 H280992 8.814 9.971 9.936 -0.3576 -2.8278 1.4804 8140TIP3 OH280993 1.405 1.802 3.476 0.2146 -0.7865 0.0324 8140TIP3 H180994 1.368 1.742 3.411 0.9115 -0.2150 -0.9304 8140TIP3 H280995 1.331 1.831 3.529 -0.5132 -0.6109 -1.0619 8141TIP3 OH280996 0.990 9.421 10.710 0.0196 0.3066 0.3284 8141TIP3 H180997 0.981 9.331 10.678 -0.8837 0.9762 -1.4398 8141TIP3 H280998 1.076 9.450 10.678 -0.1473 0.4253 -0.0073 8142TIP3 OH280999 1.725 9.564 8.990 -0.5886 -0.0054 0.3845 8142TIP3 H181000 1.708 9.477 9.026 -1.2363 0.0541 0.2355 8142TIP3 H281001 1.795 9.550 8.926 -0.4060 -0.3447 0.6510 8143TIP3 OH281002 5.729 6.635 2.120 0.2716 0.6304 0.1273 8143TIP3 H181003 5.797 6.574 2.093 0.5125 1.2846 -0.7749 8143TIP3 H281004 5.776 6.710 2.155 -0.0164 -0.3754 2.9599 8144TIP3 OH281005 3.151 10.061 0.194 -0.3608 -0.2281 0.5623 8144TIP3 H181006 3.168 9.995 0.261 -0.1549 1.0020 1.7786 8144TIP3 H281007 3.121 10.138 0.244 1.5406 1.3444 -0.5634 8145TIP3 OH281008 7.148 0.213 10.650 -0.6738 -0.0746 -0.4229 8145TIP3 H181009 7.227 0.264 10.667 -1.1882 0.5269 0.2658 8145TIP3 H281010 7.107 0.257 10.575 -1.0280 0.4326 0.0611 8146TIP3 OH281011 6.726 9.751 9.692 -0.3583 0.1063 -1.0335 8146TIP3 H181012 6.796 9.779 9.633 1.3069 -1.2640 0.2164 8146TIP3 H281013 6.760 9.768 9.779 -0.6835 -2.5035 -0.3174 8147TIP3 OH281014 2.922 4.269 8.401 0.2171 -0.6635 -0.5961 8147TIP3 H181015 2.925 4.174 8.413 1.4129 -0.5328 0.2871 8147TIP3 H281016 3.014 4.297 8.403 -0.1965 0.8069 1.9299 8148TIP3 OH281017 9.243 9.064 0.219 -0.2424 -0.3068 0.1305 8148TIP3 H181018 9.203 9.044 0.304 -1.3301 1.4054 0.0907 8148TIP3 H281019 9.332 9.031 0.226 -0.2814 -0.1621 1.9791 8149TIP3 OH281020 6.353 11.283 2.565 0.1680 -0.3336 -0.3858 8149TIP3 H181021 6.396 11.366 2.544 -1.3712 0.3837 -0.8032 8149TIP3 H281022 6.361 11.231 2.485 1.2592 -0.6860 -0.0775 8150TIP3 OH281023 6.955 3.074 9.555 0.0363 -0.4605 -0.4070 8150TIP3 H181024 6.881 3.109 9.605 1.3765 0.6612 0.8983 8150TIP3 H281025 6.951 3.120 9.471 0.1696 0.8191 0.2628 8151TIP3 OH281026 2.417 7.269 2.806 0.3637 -0.0617 -0.5960 8151TIP3 H181027 2.436 7.345 2.861 -0.7941 -0.7365 0.8174 8151TIP3 H281028 2.410 7.304 2.717 0.7993 1.3175 -0.1073 8152TIP3 OH281029 11.690 10.756 12.313 -0.3602 -0.0920 0.3053 8152TIP3 H181030 11.676 10.849 12.327 0.8526 0.2163 -0.3567 8152TIP3 H281031 11.617 10.728 12.257 -1.2215 0.2403 1.2380 8153TIP3 OH281032 2.600 4.744 1.634 -0.2418 -0.7784 0.5005 8153TIP3 H181033 2.588 4.760 1.541 -0.3073 -0.5643 0.5442 8153TIP3 H281034 2.614 4.650 1.641 -0.4575 -0.8270 0.2961 8154TIP3 OH281035 11.388 0.833 1.530 -0.0828 0.0541 0.1902 8154TIP3 H181036 11.365 0.830 1.437 -0.9005 0.0469 0.3808 8154TIP3 H281037 11.379 0.926 1.553 1.1526 0.2292 0.0237 8155TIP3 OH281038 3.536 5.253 2.336 0.1824 -0.4043 0.0083 8155TIP3 H181039 3.609 5.200 2.302 0.2372 -1.0297 1.0448 8155TIP3 H281040 3.562 5.343 2.318 2.6087 -0.3816 2.7743 8156TIP3 OH281041 3.017 5.325 0.210 0.6289 -0.3336 0.1468 8156TIP3 H181042 3.026 5.397 0.148 -0.9852 -1.7618 -1.9032 8156TIP3 H281043 3.018 5.367 0.296 -0.2483 2.1407 -0.9512 8157TIP3 OH281044 6.841 7.512 4.417 0.0112 -0.4207 0.6208 8157TIP3 H181045 6.891 7.525 4.498 -0.3311 2.5033 0.4976 8157TIP3 H281046 6.753 7.543 4.439 -0.3556 -0.5627 -0.5894 8158TIP3 OH281047 10.062 5.493 3.067 0.3458 -0.4527 -0.3892 8158TIP3 H181048 9.970 5.469 3.077 0.0951 -0.1881 -1.7849 8158TIP3 H281049 10.111 5.420 3.104 -0.4299 -0.7412 0.0729 8159TIP3 OH281050 10.542 11.014 9.138 0.4181 0.8898 0.3176 8159TIP3 H181051 10.504 10.933 9.105 -0.3381 2.0679 -1.8881 8159TIP3 H281052 10.632 10.990 9.161 0.5310 -0.3970 -1.2446 8160TIP3 OH281053 8.533 11.399 12.548 0.0887 0.6558 -0.2833 8160TIP3 H181054 8.471 11.423 12.616 -0.0879 3.0069 -1.1738 8160TIP3 H281055 8.547 11.480 12.498 2.4833 -0.2234 -1.2212 8161TIP3 OH281056 3.432 9.896 9.537 0.5404 0.2469 0.0559 8161TIP3 H181057 3.510 9.943 9.567 0.2178 0.6210 0.3338 8161TIP3 H281058 3.383 9.877 9.617 1.8282 -2.7728 0.2306 8162TIP3 OH281059 0.648 7.163 2.204 -0.1198 0.1884 -0.3646 8162TIP3 H181060 0.674 7.215 2.128 1.8086 0.1328 0.2003 8162TIP3 H281061 0.697 7.082 2.195 0.6796 0.4486 1.2497 8163TIP3 OH281062 1.831 1.234 8.770 0.5240 -0.3859 0.7670 8163TIP3 H181063 1.813 1.328 8.772 -0.1422 -0.5196 1.9146 8163TIP3 H281064 1.922 1.228 8.743 0.2590 0.5325 -0.4304 8164TIP3 OH281065 11.337 8.034 0.776 0.2785 -0.3876 -0.1797 8164TIP3 H181066 11.363 8.117 0.818 0.9425 -0.2136 -0.9088 8164TIP3 H281067 11.256 8.009 0.821 -0.6414 1.3152 -0.8033 8165TIP3 OH281068 9.066 9.740 8.445 -0.5316 -0.1584 -0.3456 8165TIP3 H181069 9.158 9.721 8.458 -1.0397 -1.1878 2.5104 8165TIP3 H281070 9.026 9.654 8.428 -0.9599 0.3137 -1.8779 8166TIP3 OH281071 7.769 2.950 10.155 -0.4309 0.4544 -0.4017 8166TIP3 H181072 7.709 2.960 10.081 0.7883 1.9707 -1.2501 8166TIP3 H281073 7.748 2.864 10.192 -1.4990 -0.0617 -2.0971 8167TIP3 OH281074 6.726 9.539 9.129 -0.2235 0.5173 -0.4225 8167TIP3 H181075 6.776 9.474 9.079 1.7050 1.5527 0.0476 8167TIP3 H281076 6.711 9.498 9.214 1.4887 0.8278 0.0774 8168TIP3 OH281077 10.429 0.425 2.340 -0.4139 0.1251 -0.5336 8168TIP3 H181078 10.380 0.349 2.309 1.3805 -0.8342 -1.1003 8168TIP3 H281079 10.471 0.396 2.421 0.6516 0.3455 -0.9901 8169TIP3 OH281080 3.180 9.969 1.359 0.1249 -0.3334 -1.4301 8169TIP3 H181081 3.136 9.911 1.297 -1.3401 0.2830 -0.9975 8169TIP3 H281082 3.229 9.910 1.416 -0.2569 -1.0503 -1.8314 8170TIP3 OH281083 7.056 1.974 0.817 0.3018 -0.4124 -0.4187 8170TIP3 H181084 7.029 1.914 0.747 -1.1722 -0.0906 -0.1643 8170TIP3 H281085 7.010 2.055 0.798 1.2621 0.2426 -0.0299 8171TIP3 OH281086 2.411 0.365 11.345 0.1015 -0.1990 0.0992 8171TIP3 H181087 2.430 0.442 11.398 0.6865 -0.5095 0.3476 8171TIP3 H281088 2.452 0.292 11.392 -1.9096 -0.9490 0.7775 8172TIP3 OH281089 9.785 0.544 1.954 -0.4939 -0.4395 -0.5318 8172TIP3 H181090 9.799 0.638 1.943 -2.8636 0.0949 0.3869 8172TIP3 H281091 9.772 0.533 2.048 1.0023 -1.9324 -0.4514 8173TIP3 OH281092 3.977 2.695 3.917 -0.0851 -0.2288 0.1901 8173TIP3 H181093 3.917 2.660 3.851 0.0319 0.5380 -0.3334 8173TIP3 H281094 3.975 2.790 3.903 -0.4935 -0.0064 1.6666 8174TIP3 OH281095 6.138 7.117 9.324 -0.3088 0.1372 -0.5218 8174TIP3 H181096 6.130 7.212 9.313 -3.0633 0.2810 1.5968 8174TIP3 H281097 6.172 7.106 9.413 -0.1336 -0.8810 -0.7014 8175TIP3 OH281098 9.784 5.195 0.213 -0.6747 0.2266 -0.3469 8175TIP3 H181099 9.745 5.108 0.226 -1.1391 0.4962 0.1443 8175TIP3 H281100 9.783 5.234 0.301 -0.6342 0.7928 -0.5963 8176TIP3 OH281101 0.677 10.888 9.513 -0.3143 0.3594 0.1836 8176TIP3 H181102 0.658 10.853 9.427 0.2410 -2.0418 0.9644 8176TIP3 H281103 0.684 10.983 9.500 1.2319 -0.0357 -2.6758 8177TIP3 OH281104 6.392 4.289 4.542 -0.2917 -0.8768 0.6822 8177TIP3 H181105 6.419 4.228 4.610 0.5021 -1.2878 0.0103 8177TIP3 H281106 6.472 4.337 4.519 -1.0262 0.9394 1.6905 8178TIP3 OH281107 5.277 11.032 4.305 0.6302 0.3029 0.2143 8178TIP3 H181108 5.347 11.066 4.249 -1.4703 -1.4018 -3.9362 8178TIP3 H281109 5.321 10.972 4.365 2.9879 1.5334 -0.1678 8179TIP3 OH281110 5.342 5.169 4.623 0.0226 0.2980 0.7171 8179TIP3 H181111 5.399 5.174 4.700 1.5103 -0.5478 -0.2726 8179TIP3 H281112 5.402 5.174 4.549 -1.1147 -1.4466 -0.3836 8180TIP3 OH281113 9.168 0.088 11.050 0.3909 0.3757 0.1564 8180TIP3 H181114 9.255 0.075 11.087 0.7750 0.4636 -0.6845 8180TIP3 H281115 9.143 0.001 11.016 -0.0398 0.2493 0.7892 8181TIP3 OH281116 8.210 7.520 3.832 -0.0636 -0.1804 -0.0831 8181TIP3 H181117 8.226 7.545 3.923 -1.0704 1.7229 -0.3820 8181TIP3 H281118 8.267 7.576 3.781 -0.2716 -0.5021 -0.6776 8182TIP3 OH281119 10.608 4.652 3.875 0.7363 0.2112 0.1759 8182TIP3 H181120 10.612 4.741 3.910 -1.4553 0.2491 0.4845 8182TIP3 H281121 10.687 4.609 3.908 1.3238 1.7421 0.8404 8183TIP3 OH281122 6.908 9.382 12.513 0.2247 -0.6619 0.2788 8183TIP3 H181123 6.956 9.383 12.596 1.0200 0.9268 -0.1372 8183TIP3 H281124 6.944 9.458 12.466 -1.1087 -0.7993 -0.9895 8184TIP3 OH281125 7.163 4.540 0.744 -0.0721 -0.5082 0.4621 8184TIP3 H181126 7.128 4.580 0.664 -0.2352 3.6720 2.3895 8184TIP3 H281127 7.096 4.478 0.772 -0.6280 -1.0374 -1.8507 8185TIP3 OH281128 0.214 8.913 8.066 -0.0317 -0.3329 0.1099 8185TIP3 H181129 0.258 8.833 8.096 -0.0422 0.1341 1.4161 8185TIP3 H281130 0.232 8.916 7.972 0.9874 -1.2295 0.2583 8186TIP3 OH281131 6.041 8.348 11.117 0.1678 0.1038 -0.2745 8186TIP3 H181132 6.073 8.366 11.205 0.4193 0.9121 -0.5204 8186TIP3 H281133 6.047 8.433 11.071 1.0458 -0.5240 -1.3775 8187TIP3 OH281134 1.613 6.772 8.318 0.2903 0.8531 0.2148 8187TIP3 H181135 1.521 6.755 8.335 0.5920 1.4998 2.9843 8187TIP3 H281136 1.659 6.695 8.351 0.8196 1.1534 0.2006 8188TIP3 OH281137 7.958 9.322 12.469 -0.8474 0.4935 0.0064 8188TIP3 H181138 7.888 9.325 12.534 -0.6774 -1.5839 0.3539 8188TIP3 H281139 7.949 9.237 12.428 1.1005 0.4172 -0.3620 8189TIP3 OH281140 6.121 4.840 11.030 0.3962 -0.1418 -0.2696 8189TIP3 H181141 6.168 4.785 11.093 -2.1745 0.0763 2.0436 8189TIP3 H281142 6.150 4.809 10.945 3.3074 -1.1619 0.9738 8190TIP3 OH281143 7.878 2.478 1.821 0.0732 -0.8008 -0.5103 8190TIP3 H181144 7.814 2.440 1.882 -0.5103 1.0205 0.0865 8190TIP3 H281145 7.824 2.521 1.754 0.5214 2.1275 0.8451 8191TIP3 OH281146 10.443 9.134 11.224 0.1216 -0.0448 0.1384 8191TIP3 H181147 10.518 9.163 11.276 -0.0077 -1.0779 0.9477 8191TIP3 H281148 10.438 9.196 11.152 1.6415 0.1442 0.1660 8192TIP3 OH281149 7.993 6.531 9.087 -0.2614 -0.3403 -0.0802 8192TIP3 H181150 8.084 6.544 9.061 -0.0454 -1.7822 -0.1057 8192TIP3 H281151 7.993 6.447 9.133 -1.6569 -0.5551 -0.4372 8193TIP3 OH281152 1.403 9.737 3.560 0.3627 0.3673 -0.4065 8193TIP3 H181153 1.309 9.747 3.578 0.2206 -0.3177 -0.7420 8193TIP3 H281154 1.431 9.667 3.618 0.3651 -0.3728 -1.2803 8194TIP3 OH281155 2.474 7.914 10.244 0.0775 -0.3428 0.2600 8194TIP3 H181156 2.392 7.961 10.231 -0.5373 -1.8863 -1.9056 8194TIP3 H281157 2.515 7.958 10.320 -1.2770 2.4414 -0.4863 8195TIP3 OH281158 2.475 3.471 8.927 0.2884 -0.4858 0.0568 8195TIP3 H181159 2.491 3.446 9.018 1.7274 -0.8811 -0.2811 8195TIP3 H281160 2.562 3.477 8.888 -0.2432 0.7958 -1.0156 8196TIP3 OH281161 8.233 4.548 1.781 1.1966 -0.2872 0.2149 8196TIP3 H181162 8.165 4.615 1.779 -0.2699 -1.5652 2.9503 8196TIP3 H281163 8.197 4.474 1.732 0.6642 -0.8685 1.4447 8197TIP3 OH281164 11.769 3.923 10.146 0.1534 0.4346 0.0399 8197TIP3 H181165 11.778 3.995 10.084 -0.7415 0.6223 0.1113 8197TIP3 H281166 11.674 3.912 10.157 0.2847 0.1110 1.0258 8198TIP3 OH281167 9.046 5.447 9.949 -0.0950 0.2359 -0.0617 8198TIP3 H181168 9.089 5.532 9.937 -1.8828 1.3354 0.8361 8198TIP3 H281169 9.048 5.433 10.044 0.0638 -0.6917 -0.1916 8199TIP3 OH281170 11.634 1.716 3.158 -0.4082 0.3306 0.2621 8199TIP3 H181171 11.615 1.727 3.065 -0.5665 0.1757 0.2756 8199TIP3 H281172 11.704 1.779 3.176 0.7274 -0.7325 -0.3161 8200TIP3 OH281173 7.391 7.592 3.802 -0.4664 -0.1436 0.4890 8200TIP3 H181174 7.322 7.660 3.803 0.8245 1.2115 1.2375 8200TIP3 H281175 7.465 7.634 3.758 -0.1818 -1.6992 -0.6062 8201TIP3 OH281176 9.348 10.961 10.641 0.1281 -0.2890 0.4520 8201TIP3 H181177 9.417 10.956 10.575 0.1426 -2.2210 0.5720 8201TIP3 H281178 9.395 10.967 10.724 0.1247 0.2999 0.4144 8202TIP3 OH281179 0.159 9.107 1.183 0.1947 -0.6444 -0.3056 8202TIP3 H181180 0.215 9.115 1.260 -1.5792 2.3649 0.8302 8202TIP3 H281181 0.217 9.073 1.115 2.5904 -0.5404 1.5472 8203TIP3 OH281182 2.806 1.714 0.129 -0.2910 -0.2004 0.2574 8203TIP3 H181183 2.819 1.624 0.157 1.8645 -0.7451 -2.1802 8203TIP3 H281184 2.712 1.730 0.140 -1.1059 -3.4179 -1.0849 8204TIP3 OH281185 9.906 3.735 8.649 0.1825 0.6029 0.4752 8204TIP3 H181186 9.935 3.772 8.732 -1.5981 2.3735 0.4010 8204TIP3 H281187 9.886 3.811 8.595 -1.1437 -0.4818 -0.6458 8205TIP3 OH281188 11.679 8.603 9.554 -0.1107 -0.6497 -0.4361 8205TIP3 H181189 11.704 8.627 9.465 0.3987 -2.1395 -0.7199 8205TIP3 H281190 11.583 8.609 9.554 -0.0514 0.9751 -0.5632 8206TIP3 OH281191 9.837 11.267 12.195 0.1217 0.4721 -0.1292 8206TIP3 H181192 9.856 11.173 12.197 0.3161 0.4975 1.7313 8206TIP3 H281193 9.745 11.273 12.222 0.3292 0.8300 0.5321 8207TIP3 OH281194 9.935 2.047 2.634 -0.1225 0.2301 -0.2981 8207TIP3 H181195 9.910 1.969 2.684 2.1473 0.7868 1.9806 8207TIP3 H281196 10.003 2.017 2.574 -0.4837 0.1430 -0.6625 8208TIP3 OH281197 1.749 1.311 0.946 -0.2014 0.2068 0.1933 8208TIP3 H181198 1.660 1.342 0.964 0.3559 1.4302 0.9585 8208TIP3 H281199 1.768 1.343 0.857 -0.3370 0.3801 0.2265 8209TIP3 OH281200 4.966 4.973 3.142 -0.4244 0.1919 -0.1829 8209TIP3 H181201 4.983 4.983 3.236 0.8009 -2.0852 -0.0844 8209TIP3 H281202 4.880 5.013 3.129 -0.3693 1.0791 1.7914 8210TIP3 OH281203 6.129 0.683 1.099 0.3676 0.6281 -0.4100 8210TIP3 H181204 6.187 0.755 1.127 0.9092 -0.0382 0.2189 8210TIP3 H281205 6.114 0.700 1.006 2.1327 0.4535 -0.7708 8211TIP3 OH281206 6.405 9.940 2.260 0.4944 -0.2072 0.3691 8211TIP3 H181207 6.348 9.991 2.203 0.3069 -0.8638 -0.0467 8211TIP3 H281208 6.347 9.913 2.332 -0.1911 -2.2236 -0.8557 8212TIP3 OH281209 7.354 2.953 8.883 -0.0432 0.2329 0.3074 8212TIP3 H181210 7.357 2.965 8.788 -1.3009 -0.6570 0.1290 8212TIP3 H281211 7.399 2.870 8.898 -1.3096 -0.4873 0.2786 8213TIP3 OH281212 7.388 9.956 3.304 -0.6523 -0.2963 0.7530 8213TIP3 H181213 7.429 9.993 3.225 0.3500 -1.7626 0.5479 8213TIP3 H281214 7.430 10.002 3.376 -3.1950 2.7169 0.4826 8214TIP3 OH281215 6.012 8.014 8.303 0.1015 0.1933 0.1534 8214TIP3 H181216 6.076 8.076 8.270 -0.1683 -0.8756 -2.6327 8214TIP3 H281217 6.063 7.951 8.354 1.2580 -0.3235 -1.5502 8215TIP3 OH281218 7.173 7.065 9.152 0.0396 -0.2112 -0.0956 8215TIP3 H181219 7.130 7.039 9.071 -3.7158 1.5829 1.1118 8215TIP3 H281220 7.225 7.142 9.127 -1.5875 0.7320 -0.7900 8216TIP3 OH281221 10.928 2.153 1.077 0.1461 0.6744 -0.1669 8216TIP3 H181222 10.923 2.213 1.003 -1.5988 0.0684 -0.5974 8216TIP3 H281223 11.020 2.128 1.082 0.6731 2.3506 -0.7931 8217TIP3 OH281224 11.332 10.504 1.269 -0.3904 0.2690 0.3344 8217TIP3 H181225 11.280 10.583 1.255 -1.9835 -0.8823 -0.5844 8217TIP3 H281226 11.364 10.512 1.359 -0.9007 1.7224 0.4096 8218TIP3 OH281227 3.696 0.175 0.968 0.0617 -0.6688 0.0352 8218TIP3 H181228 3.661 0.123 0.896 0.7924 -1.8125 0.4664 8218TIP3 H281229 3.678 0.122 1.046 0.2774 0.0215 0.5615 8219TIP3 OH281230 7.366 8.158 1.383 -0.1020 -0.2194 -0.5109 8219TIP3 H181231 7.355 8.217 1.457 1.1506 -0.1326 -0.3867 8219TIP3 H281232 7.432 8.200 1.328 -1.4308 0.0173 -2.0080 8220TIP3 OH281233 6.630 8.901 4.090 0.0023 -0.0893 0.1771 8220TIP3 H181234 6.680 8.950 4.024 -1.1177 1.1607 0.2215 8220TIP3 H281235 6.661 8.811 4.082 0.4262 0.1877 -1.5313 8221TIP3 OH281236 9.585 4.752 3.464 0.0301 -0.3013 0.0822 8221TIP3 H181237 9.677 4.756 3.489 0.4054 -0.6834 -1.1783 8221TIP3 H281238 9.575 4.821 3.398 0.0708 -1.8763 -1.6803 8222TIP3 OH281239 3.360 8.591 3.528 -0.1896 0.5005 0.6493 8222TIP3 H181240 3.312 8.672 3.514 1.3879 1.3749 0.0949 8222TIP3 H281241 3.451 8.618 3.543 0.6978 -1.1956 -1.1170 8223TIP3 OH281242 8.563 5.159 0.766 0.0604 0.7680 0.2597 8223TIP3 H181243 8.470 5.135 0.770 -0.0092 1.0035 0.0887 8223TIP3 H281244 8.602 5.117 0.843 -0.5112 2.1104 1.3200 8224TIP3 OH281245 5.905 1.749 0.127 -0.4731 0.7304 0.5197 8224TIP3 H181246 5.818 1.750 0.087 -0.7251 0.7525 1.0603 8224TIP3 H281247 5.932 1.657 0.121 -0.9767 0.5259 1.2915 8225TIP3 OH281248 11.873 4.614 11.013 -0.7371 -0.1016 -0.5026 8225TIP3 H181249 11.939 4.663 11.062 -0.3217 -1.1629 0.0519 8225TIP3 H281250 11.898 4.624 10.921 0.2490 -0.5295 -0.2993 8226TIP3 OH281251 7.364 10.683 2.579 -0.9934 -0.4342 0.1273 8226TIP3 H181252 7.445 10.635 2.593 0.2198 0.8878 -1.8758 8226TIP3 H281253 7.299 10.615 2.559 0.3270 -1.3530 -1.1728 8227TIP3 OH281254 1.316 5.693 7.882 -0.0313 0.0664 -0.1341 8227TIP3 H181255 1.226 5.669 7.904 0.0854 0.5456 0.9276 8227TIP3 H281256 1.360 5.609 7.868 -0.5898 -0.1788 -0.4469 8228TIP3 OH281257 6.335 11.783 9.954 -0.6385 0.2745 0.0298 8228TIP3 H181258 6.252 11.819 9.922 -0.0596 0.7143 -1.0156 8228TIP3 H281259 6.380 11.753 9.875 -0.8895 -2.3655 0.7900 8229TIP3 OH281260 0.028 4.329 8.493 0.4023 0.2177 0.7710 8229TIP3 H181261 0.088 4.403 8.491 -0.1808 0.6857 0.1160 8229TIP3 H281262 0.065 4.270 8.559 2.5890 -0.3631 -0.8493 8230TIP3 OH281263 4.728 5.397 1.591 -0.8979 0.3935 0.0832 8230TIP3 H181264 4.735 5.478 1.541 0.5801 -0.6146 -1.4601 8230TIP3 H281265 4.815 5.383 1.627 -0.4975 -1.5608 -1.4695 8231TIP3 OH281266 6.758 10.461 9.457 -0.0506 -0.1577 -0.0018 8231TIP3 H181267 6.844 10.461 9.414 0.3642 -0.9299 0.8058 8231TIP3 H281268 6.713 10.537 9.420 0.6008 -0.3135 -1.1757 8232TIP3 OH281269 1.745 11.781 2.039 -0.2517 0.2406 -0.4416 8232TIP3 H181270 1.654 11.754 2.023 -0.1858 0.4237 -1.1327 8232TIP3 H281271 1.745 11.809 2.131 -0.6199 -0.8784 -0.0887 8233TIP3 OH281272 1.250 4.449 12.545 -0.2183 -0.2348 -0.4316 8233TIP3 H181273 1.314 4.503 12.592 0.0719 -0.1193 -0.9472 8233TIP3 H281274 1.298 4.369 12.524 -0.7490 -0.8496 0.6320 8234TIP3 OH281275 2.538 8.463 9.995 0.5102 -0.6640 -0.4172 8234TIP3 H181276 2.618 8.472 9.944 -0.4364 -0.9209 -2.0218 8234TIP3 H281277 2.563 8.410 10.071 2.0766 0.1895 -0.3100 8235TIP3 OH281278 3.717 4.577 1.881 -0.0921 0.5119 -0.4553 8235TIP3 H181279 3.638 4.529 1.854 0.3819 -0.3217 -0.4050 8235TIP3 H281280 3.754 4.609 1.799 0.0841 -0.0162 -0.5896 8236TIP3 OH281281 9.379 11.831 1.880 0.2286 0.0120 -0.0949 8236TIP3 H181282 9.431 11.801 1.805 -1.5872 -0.6197 -1.1851 8236TIP3 H281283 9.290 11.801 1.860 -0.4834 0.6577 1.8877 8237TIP3 OH281284 0.604 8.705 8.892 0.3212 0.3550 0.0299 8237TIP3 H181285 0.521 8.671 8.926 0.6679 -0.8315 -0.2611 8237TIP3 H281286 0.643 8.752 8.966 -0.4801 0.7039 0.2429 8238TIP3 OH281287 0.835 4.910 12.174 0.0257 -0.2688 -0.0252 8238TIP3 H181288 0.911 4.890 12.119 0.5426 -1.4374 1.0704 8238TIP3 H281289 0.792 4.826 12.187 -0.8888 0.2253 0.1989 8239TIP3 OH281290 2.735 10.349 2.994 0.1296 0.3707 0.1737 8239TIP3 H181291 2.710 10.439 3.017 1.9524 1.2832 -1.2061 8239TIP3 H281292 2.708 10.339 2.903 -0.2151 -0.5687 0.3654 8240TIP3 OH281293 9.470 10.272 3.126 0.2998 0.1457 0.4666 8240TIP3 H181294 9.520 10.353 3.117 -2.5848 1.9051 -1.8093 8240TIP3 H281295 9.502 10.216 3.056 0.4316 0.4635 0.2706 8241TIP3 OH281296 0.614 0.887 10.923 0.3488 -0.2712 0.2490 8241TIP3 H181297 0.586 0.928 11.005 -1.8350 0.0675 -0.6067 8241TIP3 H281298 0.605 0.793 10.939 -1.1238 -0.1767 0.0783 8242TIP3 OH281299 9.035 6.195 4.522 -0.6327 -0.4621 0.0226 8242TIP3 H181300 9.034 6.223 4.614 0.5948 0.5402 -0.2469 8242TIP3 H281301 9.055 6.102 4.526 2.5322 0.1429 0.7065 8243TIP3 OH281302 6.842 3.055 1.168 0.5998 -0.1025 -0.8054 8243TIP3 H181303 6.854 2.975 1.117 0.0795 -0.2993 -0.6305 8243TIP3 H281304 6.762 3.094 1.132 0.2440 -0.2296 -0.1606 8244TIP3 OH281305 11.534 3.237 9.367 -0.2174 -0.0187 0.2034 8244TIP3 H181306 11.572 3.157 9.404 1.5612 0.9496 0.5632 8244TIP3 H281307 11.456 3.207 9.321 0.3650 -1.9527 0.3897 8245TIP3 OH281308 4.732 9.905 12.862 0.6630 -0.1911 0.6474 8245TIP3 H181309 4.667 9.843 12.894 -0.7185 -0.9842 -3.0776 8245TIP3 H281310 4.802 9.850 12.826 0.7142 0.4342 -0.2627 8246TIP3 OH281311 5.382 10.065 8.450 0.1316 -0.9389 0.0984 8246TIP3 H181312 5.317 10.118 8.405 0.1598 -1.5209 -0.6616 8246TIP3 H281313 5.410 10.001 8.384 -1.2654 -3.1115 1.4664 8247TIP3 OH281314 9.739 2.192 12.761 0.2729 -0.2804 -0.1366 8247TIP3 H181315 9.732 2.282 12.730 -0.6894 -0.3443 -0.1290 8247TIP3 H281316 9.707 2.139 12.689 -0.2107 -0.5411 0.2583 8248TIP3 OH281317 2.783 1.532 12.078 0.2789 -0.0734 -0.1054 8248TIP3 H181318 2.780 1.442 12.112 1.0642 0.2711 0.9331 8248TIP3 H281319 2.876 1.550 12.064 0.1288 0.5768 -0.3122 8249TIP3 OH281320 9.721 4.385 10.344 0.1564 -0.0454 -0.3960 8249TIP3 H181321 9.785 4.370 10.413 -0.4065 -2.8131 -0.3640 8249TIP3 H281322 9.708 4.480 10.344 3.7859 0.5901 -0.0698 8250TIP3 OH281323 4.331 1.041 1.935 0.6061 -0.0940 0.4873 8250TIP3 H181324 4.387 1.118 1.924 1.0640 -0.6807 -2.0303 8250TIP3 H281325 4.362 1.000 2.015 3.1387 0.1846 -0.2562 8251TIP3 OH281326 3.316 7.462 3.340 -0.7135 0.5617 -0.1339 8251TIP3 H181327 3.313 7.418 3.425 0.9602 0.4936 -0.0668 8251TIP3 H281328 3.377 7.535 3.353 1.4308 -0.7893 -1.8019 8252TIP3 OH281329 2.214 0.310 11.573 0.7254 0.1675 0.2728 8252TIP3 H181330 2.243 0.239 11.630 1.9886 1.5807 1.5131 8252TIP3 H281331 2.270 0.384 11.597 -1.0625 1.8251 -0.3689 8253TIP3 OH281332 6.701 9.392 0.699 0.5862 0.3979 0.6415 8253TIP3 H181333 6.693 9.302 0.669 -2.4097 0.3286 1.3142 8253TIP3 H281334 6.693 9.445 0.619 2.3322 0.1501 0.2488 8254TIP3 OH281335 3.819 3.167 3.652 -0.5778 -0.3212 0.4085 8254TIP3 H181336 3.775 3.147 3.570 -1.3178 1.4406 0.3279 8254TIP3 H281337 3.894 3.220 3.627 -2.1889 2.3887 0.9617 8255TIP3 OH281338 11.415 6.748 0.525 0.4260 -0.7429 0.4504 8255TIP3 H181339 11.404 6.840 0.551 -0.3470 -0.8459 0.5017 8255TIP3 H281340 11.389 6.747 0.433 2.3160 -0.5449 -0.1330 8256TIP3 OH281341 2.049 7.970 11.145 0.5046 -0.2271 0.1197 8256TIP3 H181342 1.983 7.917 11.190 -0.2237 0.4737 -0.1126 8256TIP3 H281343 2.124 7.970 11.205 0.4798 -1.4073 0.1794 8257TIP3 OH281344 6.285 0.201 10.074 0.1144 -0.0751 -0.1292 8257TIP3 H181345 6.246 0.230 10.157 1.8373 1.3527 0.2341 8257TIP3 H281346 6.284 0.105 10.080 0.3614 -0.0104 1.6472 8258TIP3 OH281347 8.882 6.431 2.139 0.8559 0.0376 0.1221 8258TIP3 H181348 8.906 6.524 2.140 -0.1035 0.3218 -0.9849 8258TIP3 H281349 8.870 6.411 2.047 1.9487 -1.4537 0.2752 8259TIP3 OH281350 10.686 9.013 1.826 1.1599 0.4636 -0.6511 8259TIP3 H181351 10.603 9.033 1.868 0.3717 -0.3023 -1.7789 8259TIP3 H281352 10.750 9.010 1.898 0.5177 2.4751 0.0720 8260TIP3 OH281353 7.437 3.757 2.147 -0.2290 0.7652 -0.1959 8260TIP3 H181354 7.491 3.734 2.222 -0.0969 -1.9958 -1.0440 8260TIP3 H281355 7.477 3.838 2.113 0.8341 1.0215 1.5613 8261TIP3 OH281356 0.313 3.299 10.583 0.1515 -0.6431 0.2847 8261TIP3 H181357 0.393 3.312 10.532 0.1481 -1.9186 -0.0916 8261TIP3 H281358 0.344 3.283 10.672 0.3572 -1.5581 0.0597 8262TIP3 OH281359 1.084 0.570 4.090 -0.3242 0.4640 -0.2267 8262TIP3 H181360 0.993 0.595 4.107 -0.4958 -0.7066 0.7416 8262TIP3 H281361 1.090 0.480 4.122 0.9726 0.2457 -1.0285 8263TIP3 OH281362 10.253 2.729 4.571 0.2620 0.1252 0.0115 8263TIP3 H181363 10.160 2.718 4.592 -0.3516 0.6676 -2.1385 8263TIP3 H281364 10.255 2.804 4.511 1.9774 -0.5029 -0.7826 8264TIP3 OH281365 11.728 0.124 10.342 -0.0011 0.0979 0.2570 8264TIP3 H181366 11.689 0.160 10.262 -0.9806 0.6385 0.9578 8264TIP3 H281367 11.805 0.178 10.357 -0.8102 1.1914 0.6533 8265TIP3 OH281368 6.061 0.833 0.152 -0.0166 -0.3264 -0.1961 8265TIP3 H181369 5.991 0.876 0.102 0.1650 1.3378 0.9188 8265TIP3 H281370 6.126 0.901 0.167 -0.1668 -0.6691 2.5145 8266TIP3 OH281371 3.757 4.506 2.457 -0.3041 -0.4658 -0.2687 8266TIP3 H181372 3.844 4.520 2.420 -0.8396 -0.4054 -1.5647 8266TIP3 H281373 3.727 4.424 2.417 -1.1944 -0.0200 -0.5542 8267TIP3 OH281374 3.466 9.501 1.611 -0.3635 0.3362 0.0372 8267TIP3 H181375 3.512 9.421 1.633 0.2845 0.5335 -0.5596 8267TIP3 H281376 3.522 9.544 1.545 -1.9981 -0.0507 -1.7101 8268TIP3 OH281377 3.958 3.984 3.140 -0.6833 -0.2205 0.0620 8268TIP3 H181378 3.914 3.963 3.223 0.8379 -0.4989 0.8242 8268TIP3 H281379 3.929 3.915 3.080 -0.6087 -0.9138 0.8041 8269TIP3 OH281380 7.318 2.955 8.359 -0.2572 -0.1821 -0.1684 8269TIP3 H181381 7.224 2.969 8.347 -0.6286 -1.6106 0.7999 8269TIP3 H281382 7.350 2.934 8.271 -1.2943 -1.8716 -0.2089 8270TIP3 OH281383 11.303 9.453 2.298 0.0846 -0.0895 -0.4666 8270TIP3 H181384 11.232 9.442 2.233 -1.6811 1.5872 1.0585 8270TIP3 H281385 11.260 9.493 2.373 2.3086 -0.9194 1.3395 8271TIP3 OH281386 4.159 7.458 10.292 -0.5558 1.3761 0.0556 8271TIP3 H181387 4.154 7.462 10.388 0.5621 3.2589 0.0997 8271TIP3 H281388 4.073 7.486 10.263 -1.5989 -1.1918 0.4504 8272TIP3 OH281389 10.898 5.216 1.923 -0.1177 0.7374 -0.5185 8272TIP3 H181390 10.979 5.178 1.958 0.0159 2.5706 1.3788 8272TIP3 H281391 10.836 5.143 1.925 1.2563 -0.5212 -1.3194 8273TIP3 OH281392 11.512 8.133 12.777 -0.3251 -0.2920 -0.2833 8273TIP3 H181393 11.473 8.199 12.834 0.0266 -0.8903 0.6589 8273TIP3 H281394 11.535 8.182 12.697 0.6752 0.9034 0.6936 8274TIP3 OH281395 0.108 0.127 9.571 -0.1021 0.5079 -0.2512 8274TIP3 H181396 0.089 0.110 9.664 -3.0042 1.1015 -0.6321 8274TIP3 H281397 0.145 0.045 9.539 -1.4455 -0.6054 0.8984 8275TIP3 OH281398 8.999 9.561 8.149 0.3723 0.2818 0.4404 8275TIP3 H181399 8.981 9.563 8.243 0.6969 0.0793 0.5063 8275TIP3 H281400 9.094 9.565 8.142 0.4458 -1.3579 0.1654 8276TIP3 OH281401 6.646 2.365 12.461 -0.2187 -0.0812 0.4714 8276TIP3 H181402 6.587 2.439 12.470 0.5654 0.6104 0.0947 8276TIP3 H281403 6.593 2.289 12.482 -1.1759 0.5423 0.3676 8277TIP3 OH281404 5.237 7.171 10.887 0.0073 -0.3123 -0.4493 8277TIP3 H181405 5.184 7.092 10.879 0.0022 -0.2732 -0.8198 8277TIP3 H281406 5.320 7.140 10.925 -0.2874 -0.3649 0.1732 8278TIP3 OH281407 4.262 9.307 12.761 0.2508 -0.0201 -0.3012 8278TIP3 H181408 4.334 9.299 12.699 0.2627 -1.9002 -0.1027 8278TIP3 H281409 4.298 9.361 12.832 1.0158 0.1634 -0.8159 8279TIP3 OH281410 2.098 10.349 1.545 0.0964 0.1178 -0.2034 8279TIP3 H181411 2.166 10.378 1.484 0.5199 -0.9775 -0.2727 8279TIP3 H281412 2.033 10.306 1.490 -1.0875 1.8592 -0.2393 8280TIP3 OH281413 0.549 3.626 3.221 -0.5107 -0.5935 0.1255 8280TIP3 H181414 0.567 3.593 3.133 0.7599 -3.7195 1.4225 8280TIP3 H281415 0.629 3.673 3.246 -0.1313 -1.2939 0.2549 8281TIP3 OH281416 6.831 11.476 9.926 0.2253 -0.2280 -0.5141 8281TIP3 H181417 6.739 11.477 9.900 0.3396 0.1531 -0.9068 8281TIP3 H281418 6.870 11.549 9.878 0.7419 -0.4211 -0.3847 8282TIP3 OH281419 5.161 6.631 11.671 0.7123 0.2940 0.1942 8282TIP3 H181420 5.143 6.673 11.755 -0.5963 -1.1113 0.6682 8282TIP3 H281421 5.103 6.675 11.609 -2.3143 -2.1213 1.1110 8283TIP3 OH281422 2.201 10.360 10.860 0.0496 0.0189 -0.8610 8283TIP3 H181423 2.148 10.434 10.833 -0.0783 -0.2220 -1.2851 8283TIP3 H281424 2.174 10.342 10.950 -0.7515 -0.2432 -1.1461 8284TIP3 OH281425 4.199 3.689 4.184 0.3305 -0.9815 -0.8858 8284TIP3 H181426 4.202 3.760 4.121 0.2528 0.3615 0.5533 8284TIP3 H281427 4.124 3.710 4.240 0.6239 -1.9027 -0.1126 8285TIP3 OH281428 9.261 5.595 10.886 0.0153 0.0968 0.1726 8285TIP3 H181429 9.247 5.512 10.933 -0.5492 1.5021 2.6849 8285TIP3 H281430 9.173 5.629 10.870 0.2487 0.6297 -0.0003 8286TIP3 OH281431 5.223 10.456 0.831 0.0529 -0.1013 0.0659 8286TIP3 H181432 5.293 10.520 0.833 -0.2430 0.2113 0.9275 8286TIP3 H281433 5.267 10.372 0.813 0.2820 0.5058 -2.5602 8287TIP3 OH281434 9.870 1.735 4.736 0.0740 -0.0341 0.4767 8287TIP3 H181435 9.963 1.754 4.724 0.2135 -1.0847 -0.2700 8287TIP3 H281436 9.840 1.799 4.801 1.1399 0.8021 0.1683 8288TIP3 OH281437 3.890 10.780 2.128 0.1414 0.6306 -0.1345 8288TIP3 H181438 3.842 10.851 2.170 1.5021 1.1590 0.5821 8288TIP3 H281439 3.831 10.747 2.061 -0.7438 2.0440 -0.0745 8289TIP3 OH281440 2.014 11.681 11.806 -1.0423 0.2650 0.0094 8289TIP3 H181441 1.995 11.589 11.787 0.1164 0.2159 -1.1157 8289TIP3 H281442 2.007 11.725 11.721 1.1737 0.6653 -0.0363 8290TIP3 OH281443 6.314 2.202 9.549 0.0519 0.0660 -0.0978 8290TIP3 H181444 6.302 2.168 9.638 0.7740 -0.7253 -0.2868 8290TIP3 H281445 6.231 2.244 9.528 -0.0405 0.5070 1.0477 8291TIP3 OH281446 9.688 5.469 3.431 0.2302 0.4673 -0.5576 8291TIP3 H181447 9.783 5.456 3.423 0.2721 -0.2434 0.7087 8291TIP3 H281448 9.650 5.408 3.367 0.6152 -0.3239 -0.0547 8292TIP3 OH281449 9.384 0.114 2.092 0.1165 0.5189 -0.2395 8292TIP3 H181450 9.403 0.054 2.165 4.8938 1.8145 -0.0812 8292TIP3 H281451 9.378 0.057 2.016 -2.4716 -0.6307 0.7107 8293TIP3 OH281452 6.994 8.093 1.981 0.1963 -0.5430 0.3675 8293TIP3 H181453 6.918 8.047 2.016 0.2847 -0.6133 0.4679 8293TIP3 H281454 7.069 8.046 2.017 0.3195 0.7001 1.8381 8294TIP3 OH281455 6.735 2.582 4.084 0.0746 0.2285 0.0291 8294TIP3 H181456 6.726 2.656 4.023 0.7393 0.7621 0.5622 8294TIP3 H281457 6.667 2.597 4.149 0.3535 0.4991 0.2611 8295TIP3 OH281458 11.134 7.067 2.349 0.0982 1.5910 -0.9455 8295TIP3 H181459 11.114 6.985 2.394 -0.5130 1.6766 -1.0467 8295TIP3 H281460 11.228 7.077 2.358 -0.1913 2.5306 1.8816 8296TIP3 OH281461 6.200 7.487 11.954 0.2462 -0.1999 0.5280 8296TIP3 H181462 6.213 7.580 11.968 1.3754 -0.2548 -0.0267 8296TIP3 H281463 6.143 7.482 11.877 -1.2458 0.0300 1.5848 8297TIP3 OH281464 4.805 3.097 12.908 -0.3431 -0.3088 0.1029 8297TIP3 H181465 4.889 3.142 12.909 0.0314 -0.9698 -0.4581 8297TIP3 H281466 4.808 3.042 12.830 -1.0176 -0.8576 0.4476 8298TIP3 OH281467 6.135 10.344 9.209 0.0112 0.4733 -0.5602 8298TIP3 H181468 6.160 10.317 9.297 2.2450 0.5481 -1.1246 8298TIP3 H281469 6.041 10.360 9.215 0.0953 0.4213 1.7878 8299TIP3 OH281470 0.111 8.670 11.467 -0.1583 0.4098 0.1231 8299TIP3 H181471 0.059 8.650 11.545 0.8379 0.2289 0.7760 8299TIP3 H281472 0.120 8.765 11.469 -0.4993 0.4456 -0.0170 8300TIP3 OH281473 1.812 1.524 4.132 0.3215 -0.3839 0.0532 8300TIP3 H181474 1.745 1.589 4.155 1.0484 1.7403 -3.1389 8300TIP3 H281475 1.869 1.520 4.209 -1.8011 -0.1343 1.7597 8301TIP3 OH281476 3.553 10.295 12.757 0.5480 -0.1291 -0.1789 8301TIP3 H181477 3.624 10.246 12.716 -0.3658 -2.6019 0.9768 8301TIP3 H281478 3.478 10.281 12.699 -0.4095 -2.5268 1.4902 8302TIP3 OH281479 7.515 6.019 12.851 -0.1741 0.3619 0.1316 8302TIP3 H181480 7.455 5.980 12.788 -1.2820 0.7016 0.9406 8302TIP3 H281481 7.602 6.006 12.813 -0.8442 1.2479 -1.8370 8303TIP3 OH281482 1.978 3.129 9.693 -0.3373 0.4358 -0.1261 8303TIP3 H181483 2.054 3.144 9.637 0.9940 -2.0214 0.8725 8303TIP3 H281484 1.960 3.035 9.685 -0.9813 0.2558 2.4080 8304TIP3 OH281485 11.205 7.224 10.247 0.0448 -0.0562 -0.0495 8304TIP3 H181486 11.271 7.208 10.181 0.8828 -1.1882 1.0114 8304TIP3 H281487 11.250 7.274 10.315 -0.2056 -0.7181 0.6176 8305TIP3 OH281488 7.578 7.421 10.742 -0.2502 0.0652 -0.1045 8305TIP3 H181489 7.663 7.399 10.705 0.0278 0.6344 0.1893 8305TIP3 H281490 7.524 7.344 10.725 0.6000 -0.6988 0.5601 8306TIP3 OH281491 8.352 2.545 9.519 -0.1035 -0.2369 0.3749 8306TIP3 H181492 8.386 2.502 9.597 -2.3643 1.1149 2.2390 8306TIP3 H281493 8.291 2.611 9.552 -0.7812 0.7634 -2.5327 8307TIP3 OH281494 6.555 4.035 9.908 0.2569 0.4101 0.1849 8307TIP3 H181495 6.585 3.956 9.863 2.2865 1.4864 -0.5104 8307TIP3 H281496 6.594 4.028 9.996 0.2327 0.5219 0.2048 8308TIP3 OH281497 9.262 9.232 1.834 -0.0790 -0.0432 -0.0339 8308TIP3 H181498 9.219 9.292 1.774 -0.1710 0.3328 0.4056 8308TIP3 H281499 9.281 9.154 1.781 0.0546 0.3772 -0.6041 8309TIP3 OH281500 7.283 6.199 12.919 0.2301 0.5931 -0.0095 8309TIP3 H181501 7.332 6.278 12.895 1.1158 -0.1770 -0.8109 8309TIP3 H281502 7.346 6.128 12.908 -0.9615 -0.3824 -0.7142 8310TIP3 OH281503 2.225 3.680 0.673 0.1321 -0.2480 -0.4135 8310TIP3 H181504 2.145 3.683 0.725 1.5785 1.4455 1.8786 8310TIP3 H281505 2.248 3.771 0.657 1.7289 -0.6787 -0.8326 8311TIP3 OH281506 4.145 7.094 4.431 0.1000 0.5615 -0.8006 8311TIP3 H181507 4.061 7.054 4.452 0.7337 0.1014 0.9726 8311TIP3 H281508 4.168 7.145 4.508 1.7896 0.0980 -0.9533 8312TIP3 OH281509 0.201 7.809 0.324 0.2308 0.2236 -0.0359 8312TIP3 H181510 0.284 7.855 0.316 0.1134 0.2847 -1.0239 8312TIP3 H281511 0.196 7.754 0.245 -0.7727 0.4157 -0.1194 8313TIP3 OH281512 4.967 10.716 11.994 0.6050 0.0461 -0.5065 8313TIP3 H181513 5.038 10.652 11.999 -0.3005 -0.9581 -0.1229 8313TIP3 H281514 4.964 10.756 12.081 0.5184 -0.1260 -0.4290 8314TIP3 OH281515 7.581 5.264 2.059 0.0035 -0.0788 0.0750 8314TIP3 H181516 7.526 5.306 1.994 -2.3875 -2.5188 0.3403 8314TIP3 H281517 7.612 5.184 2.017 0.1385 -0.6494 1.2117 8315TIP3 OH281518 5.384 3.531 10.834 0.2641 -0.5262 -0.3887 8315TIP3 H181519 5.425 3.515 10.919 1.4750 1.1649 -0.6205 8315TIP3 H281520 5.295 3.496 10.844 0.4032 -0.4339 1.5458 8316TIP3 OH281521 7.122 6.573 10.059 0.6292 -0.1873 0.4811 8316TIP3 H181522 7.099 6.537 10.144 1.1416 -1.5119 0.0803 8316TIP3 H281523 7.049 6.632 10.038 0.6187 0.3569 1.9185 8317TIP3 OH281524 1.938 5.273 1.816 -0.2122 0.2016 0.1415 8317TIP3 H181525 2.006 5.337 1.794 1.2656 -0.1633 3.1270 8317TIP3 H281526 1.983 5.189 1.815 -0.3149 0.0204 2.8262 8318TIP3 OH281527 7.213 5.680 2.429 -0.5988 -0.4100 -0.4148 8318TIP3 H181528 7.242 5.770 2.415 -0.9178 -0.0107 1.3128 8318TIP3 H281529 7.147 5.666 2.362 -0.9819 0.8529 -0.3313 8319TIP3 OH281530 10.550 9.326 1.793 0.6221 0.2337 0.2221 8319TIP3 H181531 10.641 9.354 1.784 0.2192 1.2434 -1.1870 8319TIP3 H281532 10.507 9.400 1.836 0.1730 0.4777 -0.6147 8320TIP3 OH281533 4.670 0.389 11.624 0.5527 -0.1389 0.2868 8320TIP3 H181534 4.689 0.339 11.703 1.5611 1.0349 0.8295 8320TIP3 H281535 4.575 0.397 11.623 0.5325 -0.0581 1.4735 8321TIP3 OH281536 4.911 7.087 2.734 0.3249 0.0946 -0.6252 8321TIP3 H181537 4.988 7.068 2.681 0.1218 -2.0987 -0.2445 8321TIP3 H281538 4.845 7.114 2.671 0.9638 0.5234 -1.1267 8322TIP3 OH281539 9.395 6.469 3.485 -0.5203 -0.5043 0.2415 8322TIP3 H181540 9.409 6.376 3.467 -1.1720 -0.6536 0.4966 8322TIP3 H281541 9.341 6.471 3.564 -1.3806 0.0686 -0.3438 8323TIP3 OH281542 7.848 3.482 12.808 -0.0906 0.3951 0.0620 8323TIP3 H181543 7.901 3.529 12.744 -1.5145 -0.1219 -1.5999 8323TIP3 H281544 7.772 3.538 12.822 1.0760 1.4277 2.8943 8324TIP3 OH281545 11.186 11.573 9.372 0.1136 -0.0155 -0.7070 8324TIP3 H181546 11.263 11.623 9.401 1.9664 -1.7200 -2.3198 8324TIP3 H281547 11.177 11.597 9.279 1.7392 -3.2557 -1.8510 8325TIP3 OH281548 1.427 3.904 12.103 -0.6400 0.0106 -0.5761 8325TIP3 H181549 1.480 3.841 12.152 -2.6159 -2.4777 -1.4025 8325TIP3 H281550 1.432 3.875 12.012 -0.7745 1.7202 -1.1648 8326TIP3 OH281551 3.418 9.485 3.798 -0.3308 0.5205 -0.1332 8326TIP3 H181552 3.462 9.531 3.727 1.2665 -0.5469 0.1063 8326TIP3 H281553 3.340 9.447 3.758 0.7897 -0.4639 -1.4684 8327TIP3 OH281554 7.007 3.241 11.127 -0.0363 0.2319 0.1504 8327TIP3 H181555 6.918 3.251 11.095 0.1095 0.3721 -0.2201 8327TIP3 H281556 7.029 3.149 11.112 -0.1501 0.1725 0.3361 8328TIP3 OH281557 0.839 7.336 12.351 0.2743 -0.1529 -0.1727 8328TIP3 H181558 0.837 7.310 12.259 0.2155 3.0471 -1.2152 8328TIP3 H281559 0.750 7.367 12.369 0.3990 -0.3399 0.8199 8329TIP3 OH281560 1.577 8.624 1.966 -0.1573 -0.5643 0.2600 8329TIP3 H181561 1.551 8.549 2.019 -2.1509 -0.1295 -0.0521 8329TIP3 H281562 1.602 8.586 1.881 -0.0872 -0.9643 0.4562 8330TIP3 OH281563 1.708 6.909 12.636 0.0796 -0.0727 0.4964 8330TIP3 H181564 1.663 6.923 12.552 -0.4810 1.8718 1.0709 8330TIP3 H281565 1.637 6.899 12.700 0.4999 -1.9471 0.7238 8331TIP3 OH281566 8.014 7.973 0.995 0.0889 -0.5518 -0.2065 8331TIP3 H181567 8.018 7.906 0.927 2.9213 0.1983 -0.9229 8331TIP3 H281568 8.004 8.055 0.948 0.0564 -0.1761 0.4407 8332TIP3 OH281569 8.837 6.427 3.875 0.2548 -0.4810 -0.2050 8332TIP3 H181570 8.806 6.509 3.913 -0.9968 -0.1826 -1.7823 8332TIP3 H281571 8.923 6.448 3.839 0.9581 -0.4861 1.3737 8333TIP3 OH281572 1.562 9.711 3.328 0.1761 0.5046 -0.3359 8333TIP3 H181573 1.486 9.759 3.359 0.8305 1.5498 -0.3112 8333TIP3 H281574 1.629 9.727 3.395 0.1780 -1.0957 0.0864 8334TIP3 OH281575 9.725 3.715 2.345 -0.6054 -0.1700 -0.1460 8334TIP3 H181576 9.752 3.706 2.254 -0.2642 -1.9944 0.0993 8334TIP3 H281577 9.792 3.668 2.395 -2.0621 -1.3217 0.8175 8335TIP3 OH281578 4.185 2.348 4.226 0.0760 -0.1514 -0.4076 8335TIP3 H181579 4.225 2.328 4.311 -1.9155 0.7760 0.8231 8335TIP3 H281580 4.166 2.262 4.188 2.8894 -0.6307 -0.9645 8336TIP3 OH281581 3.044 8.663 10.192 0.2951 -0.1595 0.2654 8336TIP3 H181582 3.082 8.585 10.151 -1.5371 -0.3615 -1.1612 8336TIP3 H281583 3.013 8.716 10.119 0.1877 1.2334 1.2813 8337TIP3 OH281584 0.099 6.495 8.863 0.0100 0.6142 -0.1470 8337TIP3 H181585 0.083 6.536 8.778 -0.8322 -2.4588 -1.6232 8337TIP3 H281586 0.018 6.446 8.881 0.9519 -0.4488 1.4327 8338TIP3 OH281587 1.766 8.493 2.346 0.0978 -0.7285 -0.5090 8338TIP3 H181588 1.681 8.474 2.387 0.6721 -1.9133 0.1815 8338TIP3 H281589 1.777 8.425 2.280 0.0915 -0.0091 -1.2632 8339TIP3 OH281590 8.995 8.847 10.915 0.3821 -0.5987 -0.0103 8339TIP3 H181591 8.919 8.840 10.972 0.3735 -1.7072 -0.1344 8339TIP3 H281592 9.036 8.760 10.920 0.4737 -0.6600 -1.5574 8340TIP3 OH281593 8.168 8.084 10.478 -0.1383 -0.3393 -0.2139 8340TIP3 H181594 8.251 8.107 10.519 -0.8855 0.4395 0.9334 8340TIP3 H281595 8.101 8.125 10.534 -1.4048 -2.5812 0.0498 8341TIP3 OH281596 5.624 4.709 3.016 -0.3553 0.5604 0.0947 8341TIP3 H181597 5.543 4.692 3.064 -0.6469 -0.4002 -0.6982 8341TIP3 H281598 5.680 4.755 3.078 -0.7433 -0.5812 1.3511 8342TIP3 OH281599 3.221 10.919 10.692 -0.4413 -0.2572 -0.3316 8342TIP3 H181600 3.232 10.952 10.781 -1.0721 0.0431 -0.3588 8342TIP3 H281601 3.185 10.831 10.703 -0.4339 -0.2553 -0.2921 8343TIP3 OH281602 2.685 8.439 2.208 -0.0633 -0.1008 0.2455 8343TIP3 H181603 2.661 8.479 2.292 1.2604 1.0241 0.1265 8343TIP3 H281604 2.684 8.345 2.225 -0.5193 0.0871 1.3300 8344TIP3 OH281605 4.686 5.562 11.137 -0.0632 -0.3442 0.4452 8344TIP3 H181606 4.705 5.526 11.051 1.7654 0.6898 0.3713 8344TIP3 H281607 4.676 5.656 11.123 -2.0061 -0.4173 1.0489 8345TIP3 OH281608 4.817 11.220 11.794 -0.2405 0.3024 0.3928 8345TIP3 H181609 4.756 11.198 11.864 -0.4307 -1.0994 -0.1923 8345TIP3 H281610 4.842 11.136 11.756 -0.1052 1.0323 -1.1964 8346TIP3 OH281611 2.838 2.474 12.648 0.3930 0.7433 -0.2728 8346TIP3 H181612 2.838 2.529 12.726 -1.4822 0.0316 0.2856 8346TIP3 H281613 2.769 2.511 12.592 -1.1258 -1.1429 0.2548 8347TIP3 OH281614 0.364 0.873 12.847 -0.3919 0.0120 0.1832 8347TIP3 H181615 0.294 0.938 12.852 -1.7408 -1.2102 -1.6023 8347TIP3 H281616 0.343 0.809 12.915 -1.2764 -0.5673 -0.6181 8348TIP3 OH281617 10.892 7.949 1.591 0.0762 0.2081 0.3015 8348TIP3 H181618 10.926 7.862 1.572 0.3710 0.7607 -2.0050 8348TIP3 H281619 10.962 8.009 1.565 -0.6212 1.1859 0.6031 8349TIP3 OH281620 10.055 8.008 11.623 0.1389 0.0648 -0.1354 8349TIP3 H181621 9.980 8.062 11.647 -0.0585 0.2789 -1.2080 8349TIP3 H281622 10.112 8.011 11.701 0.7535 2.8766 -0.5817 8350TIP3 OH281623 8.080 9.141 3.279 0.1579 -0.0076 -0.5064 8350TIP3 H181624 8.034 9.061 3.253 0.7821 -1.2684 1.8927 8350TIP3 H281625 8.013 9.210 3.275 -0.9398 -1.0480 -0.7405 8351TIP3 OH281626 5.821 1.708 1.832 -0.6634 0.0642 0.0760 8351TIP3 H181627 5.881 1.728 1.760 -0.9530 -0.9506 -0.4710 8351TIP3 H281628 5.807 1.792 1.876 -1.1752 0.9016 -1.5957 8352TIP3 OH281629 1.242 11.004 4.349 0.0326 -0.0616 0.3079 8352TIP3 H181630 1.326 10.980 4.387 0.3344 0.2584 -0.1443 8352TIP3 H281631 1.208 10.923 4.311 0.4355 -0.0510 -0.0717 8353TIP3 OH281632 3.158 5.851 1.264 0.4419 0.8041 0.3070 8353TIP3 H181633 3.080 5.803 1.236 1.1627 -0.0513 -0.2984 8353TIP3 H281634 3.133 5.891 1.347 -0.1539 -0.7679 0.9260 8354TIP3 OH281635 10.958 7.365 9.165 0.1704 -0.5907 0.4251 8354TIP3 H181636 10.901 7.414 9.106 0.2335 -0.7488 0.2316 8354TIP3 H281637 10.999 7.299 9.109 2.1989 0.8653 0.1298 8355TIP3 OH281638 4.609 2.571 11.642 -0.1825 -0.0744 0.5698 8355TIP3 H181639 4.600 2.493 11.587 -0.7058 0.0164 0.5215 8355TIP3 H281640 4.630 2.536 11.729 -1.3048 -0.3338 0.7564 8356TIP3 OH281641 4.323 4.248 12.224 0.0482 0.3456 0.0439 8356TIP3 H181642 4.359 4.164 12.251 1.0283 0.3764 -1.1117 8356TIP3 H281643 4.366 4.312 12.280 0.8776 0.2593 -0.4780 8357TIP3 OH281644 11.087 3.706 11.249 -0.2044 0.1671 -1.0203 8357TIP3 H181645 11.039 3.738 11.325 -1.1491 0.1682 -1.5940 8357TIP3 H281646 11.092 3.782 11.190 1.9708 0.6421 -0.3002 8358TIP3 OH281647 3.248 11.238 9.219 -0.0109 -0.3348 0.0011 8358TIP3 H181648 3.227 11.149 9.248 2.0827 -0.9158 -0.1154 8358TIP3 H281649 3.220 11.241 9.128 -0.6103 -0.6810 0.1701 8359TIP3 OH281650 7.736 10.995 2.859 -0.6490 0.4348 -0.2311 8359TIP3 H181651 7.673 10.954 2.799 0.1959 -1.4545 0.1014 8359TIP3 H281652 7.777 11.064 2.807 -2.1374 0.9076 -0.8224 8360TIP3 OH281653 7.765 0.564 9.938 -0.0311 0.6752 0.0819 8360TIP3 H181654 7.796 0.650 9.908 0.4247 0.8336 0.9653 8360TIP3 H281655 7.798 0.502 9.874 0.1798 1.0976 -0.2208 8361TIP3 OH281656 2.202 5.788 12.680 -0.0346 -0.0132 0.2340 8361TIP3 H181657 2.227 5.857 12.619 -1.3481 1.3049 1.1109 8361TIP3 H281658 2.282 5.736 12.692 0.7673 0.8699 -1.0706 8362TIP3 OH281659 8.988 0.407 4.155 -0.7814 0.0587 -0.0524 8362TIP3 H181660 8.933 0.364 4.090 1.3320 -0.2555 -1.7591 8362TIP3 H281661 9.032 0.477 4.106 -0.4180 0.9270 1.4742 8363TIP3 OH281662 4.049 7.456 9.783 0.4490 -0.5585 -0.0001 8363TIP3 H181663 3.992 7.534 9.780 -0.4207 -1.1956 -1.7300 8363TIP3 H281664 4.137 7.491 9.768 -0.1451 -0.0131 -2.8117 8364TIP3 OH281665 0.347 1.713 9.259 0.0719 -0.1321 0.0489 8364TIP3 H181666 0.292 1.787 9.233 0.7967 -0.0731 -1.3580 8364TIP3 H281667 0.435 1.750 9.266 0.0826 -0.3718 1.6501 8365TIP3 OH281668 9.301 6.704 2.436 0.2151 -0.0250 -0.1340 8365TIP3 H181669 9.244 6.627 2.444 -0.9954 1.0344 2.4289 8365TIP3 H281670 9.376 6.672 2.386 -0.3771 -2.7810 0.5204 8366TIP3 OH281671 10.272 10.960 2.443 -0.0342 -0.0342 0.2243 8366TIP3 H181672 10.260 11.054 2.430 -0.1430 -0.0221 0.4087 8366TIP3 H281673 10.255 10.921 2.357 -1.8045 -0.0528 0.5483 8367TIP3 OH281674 1.424 4.607 8.828 0.2155 0.1147 -0.7496 8367TIP3 H181675 1.435 4.689 8.875 -2.1711 0.7875 -1.2219 8367TIP3 H281676 1.474 4.618 8.747 -0.0431 1.0800 -0.7868 8368TIP3 OH281677 1.492 6.963 12.838 -0.7641 0.0184 -0.2695 8368TIP3 H181678 1.412 6.928 12.800 -0.0211 -0.4806 -1.4149 8368TIP3 H281679 1.481 6.950 12.932 -1.2432 -1.7349 -0.5358 8369TIP3 OH281680 2.588 3.238 4.236 0.5839 -0.2286 0.5151 8369TIP3 H181681 2.612 3.184 4.161 -0.8086 0.5752 -0.5510 8369TIP3 H281682 2.499 3.212 4.258 0.7740 -0.0660 1.5640 8370TIP3 OH281683 7.572 4.105 9.651 -0.3206 0.6306 -0.4516 8370TIP3 H181684 7.625 4.078 9.575 0.5267 -0.8643 0.6153 8370TIP3 H281685 7.634 4.152 9.707 -0.2292 -0.5576 0.4978 8371TIP3 OH281686 5.895 4.729 1.511 1.2484 0.3908 -0.1416 8371TIP3 H181687 5.898 4.742 1.606 -1.0543 1.6522 -0.1750 8371TIP3 H281688 5.848 4.647 1.500 1.5949 0.1993 -0.1858 8372TIP3 OH281689 0.053 2.181 11.488 -0.9812 -0.2312 -0.4476 8372TIP3 H181690 0.085 2.145 11.405 1.0296 -0.2115 0.2794 8372TIP3 H281691 -0.017 2.241 11.463 0.4467 0.7512 -2.2466 8373TIP3 OH281692 0.114 4.321 1.481 -0.3343 0.1043 0.1364 8373TIP3 H181693 0.023 4.328 1.451 -0.1647 -0.2392 -0.4834 8373TIP3 H281694 0.145 4.239 1.443 0.4842 0.6245 -0.3430 8374TIP3 OH281695 4.892 3.361 8.860 0.2425 0.1471 0.1098 8374TIP3 H181696 4.935 3.403 8.934 -1.2179 0.7863 0.6407 8374TIP3 H281697 4.916 3.415 8.785 -0.5614 1.2183 0.5878 8375TIP3 OH281698 0.862 10.424 3.499 0.5407 -0.3913 -0.1504 8375TIP3 H181699 0.815 10.352 3.456 1.5025 -1.0024 -0.2327 8375TIP3 H281700 0.919 10.380 3.562 -1.2466 0.5167 2.2307 8376TIP3 OH281701 10.159 3.488 11.741 -0.2901 -0.3017 0.1976 8376TIP3 H181702 10.247 3.453 11.725 0.2634 1.3855 -0.6765 8376TIP3 H281703 10.165 3.530 11.827 0.0134 0.5153 -0.2117 8377TIP3 OH281704 0.787 11.016 2.229 0.7064 0.5620 0.3745 8377TIP3 H181705 0.692 11.005 2.237 0.5866 -0.4722 -1.6657 8377TIP3 H281706 0.799 11.053 2.141 2.2834 -1.9080 -0.5623 8378TIP3 OH281707 4.674 9.236 2.354 -0.0817 -0.3001 -0.3687 8378TIP3 H181708 4.601 9.194 2.310 -0.1883 -2.5354 1.6878 8378TIP3 H281709 4.637 9.266 2.438 0.9737 0.0364 -0.0080 8379TIP3 OH281710 1.583 9.794 9.475 0.2756 0.0848 0.0416 8379TIP3 H181711 1.573 9.880 9.434 0.4291 1.0660 1.9127 8379TIP3 H281712 1.498 9.778 9.518 0.5561 -0.2484 0.4865 8380TIP3 OH281713 10.139 9.482 11.722 -0.2618 -0.3359 -0.1141 8380TIP3 H181714 10.231 9.492 11.698 0.1322 -1.5398 0.8102 8380TIP3 H281715 10.106 9.572 11.725 1.2832 0.2450 1.0766 8381TIP3 OH281716 5.705 0.516 2.701 -0.1410 0.6161 0.5434 8381TIP3 H181717 5.717 0.549 2.612 -1.2395 -0.5986 -0.0834 8381TIP3 H281718 5.788 0.534 2.744 0.4955 1.0144 -0.7935 8382TIP3 OH281719 4.223 8.818 3.268 0.1539 -0.7364 -0.0997 8382TIP3 H181720 4.273 8.737 3.269 1.3388 -0.0328 0.9388 8382TIP3 H281721 4.288 8.886 3.287 -0.9709 0.3513 -0.0316 8383TIP3 OH281722 11.873 6.042 2.526 -0.3110 0.2573 -0.2101 8383TIP3 H181723 11.823 5.965 2.499 2.4798 -1.5079 -0.7781 8383TIP3 H281724 11.897 6.085 2.444 0.1630 0.3537 -0.0228 8384TIP3 OH281725 5.502 7.220 4.147 0.2869 -0.0403 -0.0542 8384TIP3 H181726 5.575 7.253 4.198 0.8214 0.7239 -1.2725 8384TIP3 H281727 5.425 7.232 4.203 1.0605 -0.7872 1.2095 8385TIP3 OH281728 8.008 10.689 11.635 -0.1489 -0.3512 0.0197 8385TIP3 H181729 8.038 10.735 11.713 2.0732 -2.8982 0.8453 8385TIP3 H281730 7.927 10.647 11.662 -0.9673 1.1414 -0.0316 8386TIP3 OH281731 7.402 6.659 10.900 0.3852 0.1788 -0.0310 8386TIP3 H181732 7.380 6.751 10.884 -4.0546 -0.9363 -1.5733 8386TIP3 H281733 7.411 6.653 10.995 -0.8378 1.9378 0.2362 8387TIP3 OH281734 11.341 7.624 3.617 0.2935 0.1369 0.2302 8387TIP3 H181735 11.404 7.662 3.556 4.1291 -4.4360 0.8054 8387TIP3 H281736 11.279 7.578 3.561 -0.0836 1.1527 -0.2292 8388TIP3 OH281737 7.763 6.936 1.450 -0.2217 0.1768 0.4276 8388TIP3 H181738 7.737 7.020 1.413 0.3862 -0.5282 -1.7472 8388TIP3 H281739 7.738 6.941 1.543 0.4171 2.9803 0.5179 8389TIP3 OH281740 7.465 4.269 8.968 -0.4380 -0.1554 0.1679 8389TIP3 H181741 7.437 4.190 9.014 0.4760 0.3133 1.6000 8389TIP3 H281742 7.527 4.238 8.902 -0.1836 -0.6673 0.6357 8390TIP3 OH281743 5.588 9.084 3.308 -0.2695 -0.9875 0.7074 8390TIP3 H181744 5.509 9.038 3.335 -0.9746 -0.8898 -1.0225 8390TIP3 H281745 5.629 9.025 3.245 0.5754 -0.6546 0.9283 8391TIP3 OH281746 9.504 4.441 10.570 -0.1412 -0.1292 -0.4983 8391TIP3 H181747 9.519 4.352 10.538 -1.2759 -0.2214 -0.8059 8391TIP3 H281748 9.441 4.430 10.642 0.2823 0.3586 -0.0405 8392TIP3 OH281749 3.721 6.711 9.909 0.0538 0.7258 -0.0603 8392TIP3 H181750 3.798 6.752 9.870 0.4540 2.6985 2.5520 8392TIP3 H281751 3.742 6.705 10.002 -1.9251 -1.1755 0.3407 8393TIP3 OH281752 4.303 11.419 0.452 0.6828 -0.0143 0.4733 8393TIP3 H181753 4.227 11.441 0.505 2.1202 0.2828 2.5119 8393TIP3 H281754 4.346 11.347 0.499 0.6999 -1.4797 -1.6163 8394TIP3 OH281755 9.587 4.380 3.417 -0.0638 0.1272 0.2885 8394TIP3 H181756 9.607 4.357 3.326 -0.3495 2.1731 -0.3320 8394TIP3 H281757 9.673 4.387 3.459 0.3560 2.7411 -0.7943 8395TIP3 OH281758 11.098 5.685 4.435 -0.2456 -0.1301 -0.0086 8395TIP3 H181759 11.082 5.779 4.434 -0.1633 -0.1069 0.4770 8395TIP3 H281760 11.164 5.673 4.504 0.0829 -0.4880 -0.3798 8396TIP3 OH281761 4.452 2.256 2.476 0.3151 -0.1007 0.3602 8396TIP3 H181762 4.461 2.228 2.385 0.8730 -0.5730 0.5579 8396TIP3 H281763 4.541 2.278 2.504 -0.2508 3.5862 -0.2996 8397TIP3 OH281764 7.147 9.212 11.531 -0.6162 0.4126 -0.0606 8397TIP3 H181765 7.161 9.174 11.618 -3.3439 1.0810 0.7943 8397TIP3 H281766 7.212 9.171 11.475 0.3421 -1.0704 2.0154 8398TIP3 OH281767 3.833 7.157 0.815 0.0604 -0.0950 -0.5144 8398TIP3 H181768 3.781 7.163 0.895 0.7734 -1.0161 0.0336 8398TIP3 H281769 3.819 7.241 0.771 -1.0075 0.0968 0.1579 8399TIP3 OH281770 2.492 10.231 0.367 0.2411 0.2186 -0.2400 8399TIP3 H181771 2.514 10.226 0.274 -0.5591 1.7063 -0.5366 8399TIP3 H281772 2.576 10.224 0.412 0.7124 0.2468 -1.0966 8400TIP3 OH281773 1.914 4.726 2.074 0.0336 0.0020 -0.0268 8400TIP3 H181774 1.860 4.647 2.077 -1.2811 0.7640 -1.8753 8400TIP3 H281775 1.999 4.698 2.109 -0.3176 -2.2830 -0.8428 8401TIP3 OH281776 1.487 11.826 0.448 -0.1421 -0.2035 -0.0333 8401TIP3 H181777 1.527 11.835 0.361 -0.5501 -1.3584 -0.3478 8401TIP3 H281778 1.528 11.750 0.487 1.3034 1.2815 1.5266 8402TIP3 OH281779 10.506 1.549 0.064 0.2471 -0.0459 0.0021 8402TIP3 H181780 10.581 1.538 0.122 -1.0323 2.1423 2.2640 8402TIP3 H281781 10.477 1.640 0.078 -4.4924 -1.4725 1.5009 8403TIP3 OH281782 3.869 8.487 10.194 0.4258 -0.5106 0.0173 8403TIP3 H181783 3.837 8.435 10.268 -0.0361 -0.8254 -0.3958 8403TIP3 H281784 3.826 8.448 10.118 0.5260 0.1165 -0.3622 8404TIP3 OH281785 0.409 6.024 9.619 -0.2146 -0.2630 -0.3631 8404TIP3 H181786 0.379 5.933 9.615 1.0379 -0.6743 -1.3090 8404TIP3 H281787 0.498 6.021 9.584 0.4828 1.0762 1.1404 8405TIP3 OH281788 9.872 6.631 9.514 -0.6730 0.0647 -0.3616 8405TIP3 H181789 9.873 6.591 9.601 -0.6718 0.9539 0.0592 8405TIP3 H281790 9.965 6.636 9.489 -0.6637 -0.0489 -0.3524 8406TIP3 OH281791 7.346 5.780 9.269 -0.4795 0.1682 0.6641 8406TIP3 H181792 7.353 5.792 9.364 0.2971 0.8299 0.5381 8406TIP3 H281793 7.390 5.856 9.233 -0.1862 -0.4166 -0.2324 8407TIP3 OH281794 9.854 4.070 1.262 0.3071 0.3095 -0.1958 8407TIP3 H181795 9.901 3.987 1.246 0.0981 0.3672 -1.1438 8407TIP3 H281796 9.833 4.103 1.175 -0.5405 0.8393 0.1988 8408TIP3 OH281797 0.784 6.628 1.373 0.2289 -0.0237 0.1336 8408TIP3 H181798 0.746 6.608 1.288 0.5592 -2.2372 0.4323 8408TIP3 H281799 0.860 6.683 1.353 0.5737 -0.8862 -1.0781 8409TIP3 OH281800 5.008 5.461 10.537 0.6243 -0.1783 0.6419 8409TIP3 H181801 5.038 5.506 10.616 0.4778 1.3533 -0.1481 8409TIP3 H281802 4.942 5.520 10.499 0.8194 -0.8046 -0.7185 8410TIP3 OH281803 1.337 4.958 9.690 0.2302 -0.0330 0.1457 8410TIP3 H181804 1.278 4.892 9.652 1.4727 -1.6203 0.8626 8410TIP3 H281805 1.407 4.907 9.731 1.4017 1.7615 0.4855 8411TIP3 OH281806 9.603 10.750 12.234 -0.0163 -0.0974 0.3293 8411TIP3 H181807 9.535 10.811 12.261 -0.2355 -0.2430 0.1103 8411TIP3 H281808 9.674 10.762 12.297 -0.7845 -0.9102 1.3785 8412TIP3 OH281809 4.052 3.050 8.850 0.2523 0.2555 0.6030 8412TIP3 H181810 4.025 3.138 8.878 -0.3315 0.7420 -1.3765 8412TIP3 H281811 4.032 2.994 8.925 0.6137 1.7959 1.8990 8413TIP3 OH281812 11.723 3.680 4.418 0.6040 -0.4294 -0.3684 8413TIP3 H181813 11.768 3.604 4.455 -1.0429 -2.0094 -1.4350 8413TIP3 H281814 11.640 3.645 4.384 -1.5783 2.3107 1.6434 8414TIP3 OH281815 9.933 0.418 2.767 0.2183 -0.0829 -0.2520 8414TIP3 H181816 9.862 0.481 2.753 -0.1155 -0.4138 -0.0922 8414TIP3 H281817 9.930 0.361 2.690 -0.2618 -0.6292 0.1624 8415TIP3 OH281818 0.297 6.825 9.463 0.4042 -0.1498 0.2063 8415TIP3 H181819 0.345 6.877 9.527 0.5709 0.6091 -0.5062 8415TIP3 H281820 0.365 6.788 9.407 0.1863 1.2526 -1.0521 8416TIP3 OH281821 11.581 1.613 0.773 -0.3374 0.3734 0.1478 8416TIP3 H181822 11.557 1.568 0.854 1.7978 0.3410 0.8365 8416TIP3 H281823 11.651 1.558 0.736 -0.6141 0.9081 -1.2172 8417TIP3 OH281824 10.164 2.160 9.527 0.9163 0.2024 -0.6337 8417TIP3 H181825 10.073 2.141 9.551 0.5415 -1.5935 -3.0220 8417TIP3 H281826 10.217 2.101 9.580 0.5346 -0.0312 -0.5125 8418TIP3 OH281827 6.331 3.265 12.054 0.4697 -0.8539 -0.1149 8418TIP3 H181828 6.327 3.356 12.085 0.0527 -0.6284 -0.8068 8418TIP3 H281829 6.378 3.218 12.123 1.1099 -0.0190 0.0400 8419TIP3 OH281830 9.219 7.535 11.324 -0.1231 0.0148 -0.1290 8419TIP3 H181831 9.278 7.526 11.399 -0.4609 1.4088 0.3473 8419TIP3 H281832 9.277 7.548 11.249 0.2086 -0.1375 0.0974 8420TIP3 OH281833 8.031 9.736 9.920 -0.5721 0.2674 0.2936 8420TIP3 H181834 8.007 9.689 9.840 2.9641 -1.1951 -0.0587 8420TIP3 H281835 7.979 9.816 9.916 -0.2697 0.4775 -3.7240 8421TIP3 OH281836 2.147 5.095 2.160 -0.0675 -0.0593 -0.0854 8421TIP3 H181837 2.144 5.025 2.226 -0.2020 0.8562 0.9069 8421TIP3 H281838 2.081 5.070 2.096 -3.1985 1.1529 2.3566 8422TIP3 OH281839 6.717 11.103 9.491 -0.1954 0.4071 0.8184 8422TIP3 H181840 6.763 11.051 9.425 0.6469 0.9596 0.9482 8422TIP3 H281841 6.643 11.141 9.444 -0.3368 -0.2349 0.5134 8423TIP3 OH281842 7.789 10.534 0.766 0.3088 0.3168 0.4932 8423TIP3 H181843 7.854 10.466 0.785 0.8549 0.5608 -0.4691 8423TIP3 H281844 7.706 10.487 0.762 0.6399 -0.2484 0.1267 8424TIP3 OH281845 4.312 6.640 2.376 -0.5943 0.2081 0.0070 8424TIP3 H181846 4.377 6.589 2.327 -0.9044 0.3626 -0.5712 8424TIP3 H281847 4.251 6.575 2.410 -0.1340 0.0602 0.5683 8425TIP3 OH281848 1.280 1.076 1.593 -0.1372 -0.2305 -0.0439 8425TIP3 H181849 1.211 1.050 1.533 0.9242 -1.6117 -0.7370 8425TIP3 H281850 1.346 1.117 1.537 -0.7068 1.8420 0.7153 8426TIP3 OH281851 6.915 2.865 8.392 -0.1459 -0.3612 -0.3738 8426TIP3 H181852 6.872 2.931 8.446 1.0843 1.3632 -1.3988 8426TIP3 H281853 6.843 2.817 8.351 -1.0676 -0.0682 0.8402 8427TIP3 OH281854 5.530 8.935 0.316 0.2452 0.0873 -0.0467 8427TIP3 H181855 5.452 8.924 0.370 -0.4837 0.2443 -1.0443 8427TIP3 H281856 5.518 8.873 0.244 1.5134 -0.5970 0.2955 8428TIP3 OH281857 3.267 11.860 11.696 0.5589 0.3448 -0.1019 8428TIP3 H181858 3.181 11.898 11.715 -0.0381 -0.1274 -1.6902 8428TIP3 H281859 3.255 11.766 11.707 1.7077 0.4196 2.6025 8429TIP3 OH281860 3.545 1.548 11.438 -0.0845 -0.0410 0.6382 8429TIP3 H181861 3.512 1.636 11.423 0.4133 -0.2200 -1.8167 8429TIP3 H281862 3.478 1.490 11.401 -0.2395 -0.7114 1.8961 8430TIP3 OH281863 1.386 3.971 1.263 -0.6219 -0.3035 -0.1674 8430TIP3 H181864 1.367 3.882 1.233 0.5043 -0.4279 -0.5646 8430TIP3 H281865 1.426 3.959 1.349 -0.7917 -0.1520 -0.0659 8431TIP3 OH281866 4.606 1.481 1.347 -0.3080 0.2376 -1.0492 8431TIP3 H181867 4.603 1.388 1.326 -0.4886 -0.2774 1.0974 8431TIP3 H281868 4.700 1.502 1.348 -0.1999 -0.2361 -0.3200 8432TIP3 OH281869 7.057 2.516 1.428 0.7429 -0.0663 0.1216 8432TIP3 H181870 6.981 2.462 1.407 1.0734 -0.7981 0.7465 8432TIP3 H281871 7.098 2.534 1.344 -0.1734 0.4289 -0.2312 8433TIP3 OH281872 0.818 4.779 9.551 -0.2145 0.0720 -0.3121 8433TIP3 H181873 0.732 4.778 9.593 0.4075 -1.0310 1.0139 8433TIP3 H281874 0.835 4.688 9.529 0.5956 0.2851 -0.5989 8434TIP3 OH281875 11.357 3.603 3.630 0.2872 -0.0686 -0.6095 8434TIP3 H181876 11.345 3.509 3.641 0.3045 -0.0165 -0.0840 8434TIP3 H281877 11.431 3.612 3.571 2.2295 -0.3945 1.6462 8435TIP3 OH281878 5.990 6.079 11.108 0.0026 -0.4379 -0.9291 8435TIP3 H181879 6.084 6.074 11.124 -0.1700 0.1090 0.4654 8435TIP3 H281880 5.957 5.993 11.136 -0.2598 0.4206 1.6596 8436TIP3 OH281881 3.744 4.001 9.496 0.4915 -0.3546 -0.1708 8436TIP3 H181882 3.806 3.965 9.560 -1.0283 -0.7192 1.1669 8436TIP3 H281883 3.795 4.064 9.446 1.6770 0.2119 1.6496 8437TIP3 OH281884 11.587 7.130 1.136 -0.0470 -0.2286 0.6908 8437TIP3 H181885 11.524 7.075 1.089 0.7163 -0.9958 0.5323 8437TIP3 H281886 11.537 7.208 1.162 -0.4894 0.2314 -1.3898 8438TIP3 OH281887 11.025 10.879 11.026 -0.2074 -0.0948 -0.7859 8438TIP3 H181888 10.983 10.882 10.940 0.3017 1.9158 -1.0140 8438TIP3 H281889 11.119 10.869 11.006 -0.0514 0.7062 -0.5068 8439TIP3 OH281890 4.336 6.750 8.980 0.4672 -0.0978 0.3792 8439TIP3 H181891 4.357 6.787 9.066 -0.2790 1.5392 -0.1009 8439TIP3 H281892 4.258 6.697 8.996 0.1320 0.4692 0.6634 8440TIP3 OH281893 2.731 3.359 8.879 -0.0645 -0.1336 0.2682 8440TIP3 H181894 2.752 3.313 8.961 -1.4799 0.1785 0.8339 8440TIP3 H281895 2.816 3.386 8.844 0.6618 -1.4365 0.9390 8441TIP3 OH281896 11.309 0.296 1.975 -0.0369 -0.0043 0.4988 8441TIP3 H181897 11.287 0.206 1.950 -1.4611 0.2925 0.5845 8441TIP3 H281898 11.359 0.288 2.056 1.6438 -0.7989 -0.5536 8442TIP3 OH281899 6.998 6.401 0.634 0.2447 0.3280 -0.3300 8442TIP3 H181900 6.986 6.470 0.568 0.9652 0.3084 -0.4949 8442TIP3 H281901 6.935 6.423 0.703 -0.7019 0.2043 -1.1323 8443TIP3 OH281902 10.107 4.768 11.784 0.0176 -0.8072 0.8132 8443TIP3 H181903 10.024 4.814 11.768 -1.7315 -3.6231 1.0940 8443TIP3 H281904 10.120 4.772 11.878 0.8805 0.6462 0.6544 8444TIP3 OH281905 2.033 6.710 11.202 0.2953 -0.3712 -0.1315 8444TIP3 H181906 2.031 6.623 11.163 -0.6873 -0.6644 0.5187 8444TIP3 H281907 2.121 6.719 11.237 0.4485 -1.0528 -0.3206 8445TIP3 OH281908 10.019 2.418 3.476 -0.1697 0.0108 -0.2030 8445TIP3 H181909 10.026 2.421 3.572 -2.3248 -0.0420 0.0158 8445TIP3 H281910 10.010 2.324 3.456 0.3852 0.0133 -0.4857 8446TIP3 OH281911 9.185 1.154 9.486 0.7424 -0.6668 -0.0668 8446TIP3 H181912 9.240 1.157 9.564 0.3005 0.6632 0.2119 8446TIP3 H281913 9.121 1.085 9.504 -1.6545 1.9456 2.3892 8447TIP3 OH281914 5.758 6.140 11.397 -0.2928 -0.3775 -0.0257 8447TIP3 H181915 5.714 6.056 11.404 2.4071 -1.9210 0.0624 8447TIP3 H281916 5.785 6.160 11.487 1.2278 -0.7530 -0.3621 8448TIP3 OH281917 7.154 6.398 3.416 0.6063 0.6630 0.2193 8448TIP3 H181918 7.116 6.359 3.337 0.5117 1.7740 -0.2985 8448TIP3 H281919 7.238 6.434 3.388 1.3525 -0.3817 1.0137 8449TIP3 OH281920 11.270 3.506 3.178 -0.1730 0.3433 -0.2231 8449TIP3 H181921 11.226 3.519 3.095 0.1674 -1.1664 -0.6750 8449TIP3 H281922 11.222 3.434 3.220 0.3320 0.3472 0.3812 8450TIP3 OH281923 5.937 1.016 10.315 -0.2892 0.1731 -0.3046 8450TIP3 H181924 5.861 0.958 10.319 -0.0818 -0.0775 0.1776 8450TIP3 H281925 5.903 1.102 10.342 -0.7710 0.4820 -1.8026 8451TIP3 OH281926 5.849 11.509 4.118 -0.1058 -0.2842 -0.1468 8451TIP3 H181927 5.923 11.459 4.152 -1.2464 -2.2582 -0.3982 8451TIP3 H281928 5.780 11.498 4.183 -0.4359 0.8821 -0.2778 8452TIP3 OH281929 9.672 3.859 9.274 0.3488 -0.2361 -0.8855 8452TIP3 H181930 9.765 3.845 9.291 0.6303 1.2810 -1.0311 8452TIP3 H281931 9.643 3.917 9.344 -0.7191 -1.4065 -0.3330 8453TIP3 OH281932 2.909 6.783 1.135 -0.1130 -0.1423 -0.0139 8453TIP3 H181933 2.926 6.785 1.230 -0.3262 0.4642 0.0136 8453TIP3 H281934 2.944 6.866 1.103 -0.1592 -0.2931 -0.4504 8454TIP3 OH281935 2.572 4.113 9.910 0.1096 0.0580 0.2881 8454TIP3 H181936 2.582 4.207 9.896 -0.5860 0.0710 -0.1628 8454TIP3 H281937 2.514 4.105 9.985 -1.5882 0.0178 -0.9703 8455TIP3 OH281938 3.182 1.003 2.790 0.1711 0.1860 0.2881 8455TIP3 H181939 3.153 0.998 2.699 0.9665 1.6815 -0.0845 8455TIP3 H281940 3.169 1.095 2.814 -0.3037 -0.2371 1.8051 8456TIP3 OH281941 5.047 1.748 7.754 0.5705 0.4461 -0.1660 8456TIP3 H181942 4.985 1.689 7.712 1.7163 -1.6526 0.9066 8456TIP3 H281943 5.090 1.793 7.682 0.1202 -0.5401 -1.0818 8457TIP3 OH281944 11.830 8.572 12.109 0.3526 -0.3355 -0.1456 8457TIP3 H181945 11.857 8.523 12.031 -0.3391 -0.9723 -0.0077 8457TIP3 H281946 11.741 8.602 12.088 0.0141 -0.8361 0.5358 8458TIP3 OH281947 7.814 3.567 3.829 0.0555 0.0348 0.9285 8458TIP3 H181948 7.779 3.616 3.755 -2.4214 -1.3324 1.0819 8458TIP3 H281949 7.746 3.503 3.849 0.9772 -0.1386 3.9194 8459TIP3 OH281950 11.140 5.454 10.497 -0.1839 -0.1137 0.0935 8459TIP3 H181951 11.181 5.537 10.472 1.5186 -0.4776 1.4839 8459TIP3 H281952 11.057 5.479 10.537 -0.0775 0.8522 -0.2539 8460TIP3 OH281953 2.416 0.855 12.923 -0.5043 -0.1225 -0.7674 8460TIP3 H181954 2.398 0.897 13.007 0.5762 -0.9292 -0.1140 8460TIP3 H281955 2.481 0.911 12.882 -0.6481 -0.0132 -0.8503 8461TIP3 OH281956 6.280 9.499 2.972 -0.8172 0.1816 -0.0877 8461TIP3 H181957 6.210 9.561 2.994 -0.4253 0.8128 -0.5855 8461TIP3 H281958 6.332 9.494 3.052 -1.2438 -0.0493 0.1832 8462TIP3 OH281959 10.792 9.324 2.120 0.0806 0.0526 0.2111 8462TIP3 H181960 10.852 9.287 2.055 -0.0112 0.4341 -0.0923 8462TIP3 H281961 10.784 9.416 2.096 0.0996 0.2175 0.8040 8463TIP3 OH281962 9.923 6.481 10.781 0.8622 -0.1054 0.4614 8463TIP3 H181963 9.879 6.497 10.865 1.0236 0.1186 0.5067 8463TIP3 H281964 9.952 6.390 10.786 -1.9733 -1.1611 -0.6849 8464TIP3 OH281965 2.314 9.071 2.524 0.2432 -0.0435 -0.0840 8464TIP3 H181966 2.316 9.090 2.430 -1.5455 -2.7866 -0.7854 8464TIP3 H281967 2.270 9.146 2.563 -0.0431 0.6109 -1.5950 8465TIP3 OH281968 0.359 2.682 1.463 -0.5490 -0.8490 -0.2566 8465TIP3 H181969 0.415 2.621 1.414 -1.8561 -3.2691 1.0583 8465TIP3 H281970 0.302 2.720 1.396 1.4664 0.3856 -1.3605 8466TIP3 OH281971 2.400 10.505 12.510 0.1466 0.0301 0.1655 8466TIP3 H181972 2.320 10.553 12.533 -0.4251 -1.2168 0.8904 8466TIP3 H281973 2.466 10.538 12.570 0.6106 2.1274 -1.3838 8467TIP3 OH281974 10.845 0.534 8.550 -0.1381 0.3719 -0.3099 8467TIP3 H181975 10.768 0.588 8.534 -0.1628 0.2487 -0.6140 8467TIP3 H281976 10.919 0.594 8.540 -0.2146 0.5937 0.4372 8468TIP3 OH281977 10.484 1.821 11.318 0.3379 0.2167 -0.3774 8468TIP3 H181978 10.552 1.756 11.335 -1.2429 -1.2411 0.8584 8468TIP3 H281979 10.495 1.846 11.227 1.6986 -0.9592 -0.5548 8469TIP3 OH281980 0.097 3.869 9.233 0.3194 -0.2808 -0.4763 8469TIP3 H181981 0.026 3.813 9.264 -0.4830 1.3473 0.8540 8469TIP3 H281982 0.152 3.883 9.310 0.2146 1.1031 -0.6126 8470TIP3 OH281983 8.393 0.460 9.027 0.3484 -0.5106 -0.1182 8470TIP3 H181984 8.359 0.444 8.940 1.6606 -0.7100 -0.6215 8470TIP3 H281985 8.444 0.382 9.048 0.0916 -0.4426 0.8070 8471TIP3 OH281986 10.879 5.787 9.976 -0.6648 0.4733 0.3274 8471TIP3 H181987 10.823 5.709 9.980 1.6038 -1.2033 2.9589 8471TIP3 H281988 10.914 5.796 10.064 2.3082 2.1079 -0.8826 8472TIP3 OH281989 9.488 2.624 0.329 0.3588 -0.1133 -0.1297 8472TIP3 H181990 9.413 2.644 0.272 1.2218 -0.1991 -1.3312 8472TIP3 H281991 9.458 2.648 0.417 -0.8998 0.3288 -0.6492 8473TIP3 OH281992 1.004 9.099 12.497 0.2323 0.0055 -0.0568 8473TIP3 H181993 0.913 9.114 12.526 -0.0723 -0.8222 -0.5556 8473TIP3 H281994 1.055 9.162 12.547 -0.5872 0.2876 0.4522 8474TIP3 OH281995 1.654 3.918 10.495 0.4764 -0.2451 -0.5843 8474TIP3 H181996 1.583 3.855 10.504 -0.1080 0.1590 -2.0436 8474TIP3 H281997 1.729 3.877 10.537 -0.0573 -1.6358 -0.9490 8475TIP3 OH281998 6.612 -0.005 1.833 -0.6850 -0.3942 0.1501 8475TIP3 H181999 6.606 0.027 1.923 -1.6067 0.4406 -0.1885 8475TIP3 H282000 6.600 0.073 1.779 3.5797 -0.1366 -0.7804 8476TIP3 OH282001 11.245 4.222 12.196 0.5684 -0.1228 0.0162 8476TIP3 H182002 11.293 4.299 12.226 2.8034 -1.2839 -0.3394 8476TIP3 H282003 11.154 4.239 12.220 1.1632 2.1307 0.8979 8477TIP3 OH282004 7.088 2.964 10.750 -0.3279 0.5774 -0.3280 8477TIP3 H182005 7.087 2.873 10.719 -0.1997 0.0034 1.2680 8477TIP3 H282006 6.999 2.979 10.782 0.5849 -0.3661 3.0527 8478TIP3 OH282007 5.397 8.444 1.652 -0.0709 0.4593 -0.3142 8478TIP3 H182008 5.359 8.357 1.643 0.8309 0.1255 -1.0625 8478TIP3 H282009 5.332 8.502 1.612 -1.4850 0.3812 1.7481 8479TIP3 OH282010 4.346 1.501 12.655 -0.3771 -0.1060 0.4343 8479TIP3 H182011 4.420 1.529 12.602 -1.7251 3.4759 0.1482 8479TIP3 H282012 4.385 1.471 12.738 1.4326 1.7013 0.3119 8480TIP3 OH282013 1.066 2.696 0.101 -0.2726 -0.7036 -0.6281 8480TIP3 H182014 1.077 2.707 0.196 0.3083 0.7987 -0.8355 8480TIP3 H282015 0.974 2.672 0.090 -0.4681 -0.4157 0.2911 8481TIP3 OH282016 2.249 10.176 1.904 -0.4293 -0.1331 0.4532 8481TIP3 H182017 2.191 10.101 1.920 0.9818 -2.7550 -4.3892 8481TIP3 H282018 2.327 10.157 1.957 -0.9916 -0.8644 1.0481 8482TIP3 OH282019 4.897 9.806 9.662 -0.1539 0.1091 -0.0898 8482TIP3 H182020 4.947 9.828 9.584 -1.3304 -2.9656 -1.8793 8482TIP3 H282021 4.961 9.776 9.725 0.6083 0.3917 -0.7178 8483TIP3 OH282022 6.090 8.728 4.113 0.5640 -0.1560 0.0929 8483TIP3 H182023 6.024 8.706 4.179 -1.2750 -0.5761 -1.7905 8483TIP3 H282024 6.104 8.647 4.065 -0.1988 0.7325 -1.7394 8484TIP3 OH282025 6.289 0.296 1.093 -0.0239 0.0202 0.0659 8484TIP3 H182026 6.269 0.250 1.174 0.3590 -1.1973 -0.5074 8484TIP3 H282027 6.329 0.230 1.037 0.9729 1.1627 -0.6302 8485TIP3 OH282028 5.599 1.423 0.820 -0.0123 0.5771 0.5475 8485TIP3 H182029 5.650 1.356 0.866 -0.7584 -0.3254 0.1076 8485TIP3 H282030 5.523 1.438 0.876 -0.7019 -0.2066 -0.1331 8486TIP3 OH282031 6.269 2.536 0.075 -0.1963 0.2242 0.1166 8486TIP3 H182032 6.267 2.497 -0.012 -0.4595 -0.4540 0.4218 8486TIP3 H282033 6.361 2.532 0.101 -0.3877 -1.3709 0.6576 8487TIP3 OH282034 7.423 10.900 4.714 0.2465 0.1399 -0.1649 8487TIP3 H182035 7.418 10.977 4.658 -0.7016 -0.0817 -0.4014 8487TIP3 H282036 7.504 10.857 4.687 -0.2270 -0.0048 -1.4578 8488TIP3 OH282037 4.667 11.328 9.638 -0.1905 -0.0289 0.5056 8488TIP3 H182038 4.631 11.316 9.725 0.3072 1.7138 0.9929 8488TIP3 H282039 4.612 11.395 9.598 -0.3312 -0.7092 -0.4811 8489TIP3 OH282040 10.675 10.162 11.938 -0.2563 0.2420 -0.1181 8489TIP3 H182041 10.596 10.182 11.987 0.7378 -0.4075 1.8483 8489TIP3 H282042 10.649 10.091 11.879 -0.6483 -1.6502 2.1799 8490TIP3 OH282043 4.434 6.431 11.736 -0.3771 0.0500 -0.0559 8490TIP3 H182044 4.348 6.423 11.696 -1.2773 1.3622 1.5280 8490TIP3 H282045 4.469 6.513 11.703 -0.7904 0.7392 1.1514 8491TIP3 OH282046 10.567 1.887 9.854 1.1137 0.3320 0.0626 8491TIP3 H182047 10.523 1.827 9.914 -1.7573 0.4770 -1.7240 8491TIP3 H282048 10.549 1.974 9.891 -0.1478 0.3859 -0.6188 8492TIP3 OH282049 2.380 11.227 2.438 0.5230 -0.0404 -0.8565 8492TIP3 H182050 2.285 11.232 2.427 0.5992 2.3719 -0.8486 8492TIP3 H282051 2.413 11.210 2.349 0.0414 -3.8485 -0.4701 8493TIP3 OH282052 2.081 7.725 1.690 -0.6013 0.4187 0.2065 8493TIP3 H182053 2.077 7.674 1.608 0.7204 1.5643 -0.6097 8493TIP3 H282054 2.003 7.698 1.738 0.4834 -3.1145 0.2703 8494TIP3 OH282055 5.861 10.490 9.328 0.0237 -0.3795 -0.2259 8494TIP3 H182056 5.922 10.545 9.279 0.8470 -0.4501 0.7049 8494TIP3 H282057 5.777 10.502 9.283 0.7193 -0.3181 -1.5416 8495TIP3 OH282058 5.678 10.619 12.051 -0.2774 -0.2114 0.2916 8495TIP3 H182059 5.718 10.614 11.964 -1.4894 3.4903 -0.6653 8495TIP3 H282060 5.745 10.583 12.109 1.1930 -1.4473 -1.9847 8496TIP3 OH282061 4.237 2.836 8.247 -0.2979 -0.1961 -0.2896 8496TIP3 H182062 4.232 2.749 8.286 -0.4628 -0.2321 -0.3905 8496TIP3 H282063 4.325 2.866 8.267 -0.3196 -0.2915 -0.0530 8497TIP3 OH282064 9.200 4.897 12.728 -0.5644 0.0924 -0.2760 8497TIP3 H182065 9.120 4.881 12.678 -0.7467 -1.4189 0.4488 8497TIP3 H282066 9.191 4.843 12.807 0.9905 0.1769 -0.0033 8498TIP3 OH282067 2.723 4.911 0.723 -0.1813 -0.1529 -0.1376 8498TIP3 H182068 2.721 4.820 0.693 2.0674 -0.3940 0.2380 8498TIP3 H282069 2.656 4.955 0.671 0.4115 -1.5136 -2.1702 8499TIP3 OH282070 5.955 4.673 11.277 -0.2036 -0.3256 -0.3730 8499TIP3 H182071 5.869 4.659 11.316 -0.6159 0.9640 -0.7697 8499TIP3 H282072 5.938 4.722 11.197 0.9320 0.4933 -0.1506 8500TIP3 OH282073 0.659 1.120 11.507 0.7060 -0.5908 0.1873 8500TIP3 H182074 0.673 1.127 11.601 -0.6393 0.5233 0.3501 8500TIP3 H282075 0.739 1.155 11.468 1.4154 -1.3881 0.8995 8501TIP3 OH282076 11.116 1.919 9.696 0.1665 0.5703 -0.6044 8501TIP3 H182077 11.168 2.000 9.695 -0.4490 1.0304 -3.2034 8501TIP3 H282078 11.031 1.946 9.731 0.8948 0.2927 1.5352 8502TIP3 OH282079 5.519 7.023 8.935 -0.0204 -0.0901 0.5090 8502TIP3 H182080 5.561 7.022 8.849 -1.0999 -2.0120 -0.0545 8502TIP3 H282081 5.441 7.078 8.923 -1.1496 -1.7907 -0.2967 8503TIP3 OH282082 10.656 8.559 12.378 -0.7047 0.6574 -0.5557 8503TIP3 H182083 10.633 8.592 12.291 0.4150 -0.3760 -1.2816 8503TIP3 H282084 10.650 8.464 12.370 -0.1143 0.5314 0.3625 8504TIP3 OH282085 2.479 4.266 11.433 0.5560 -0.3687 -0.2153 8504TIP3 H182086 2.436 4.227 11.357 -0.0641 0.2608 -0.1931 8504TIP3 H282087 2.492 4.358 11.409 1.2635 -0.3895 0.0511 8505TIP3 OH282088 4.428 3.290 3.822 0.1721 0.8073 0.4962 8505TIP3 H182089 4.357 3.342 3.861 2.5906 4.2731 0.7943 8505TIP3 H282090 4.486 3.355 3.783 2.2807 -1.9675 -1.3733 8506TIP3 OH282091 0.060 9.143 12.418 0.0367 0.1372 -0.5527 8506TIP3 H182092 0.079 9.056 12.454 0.2495 -0.0589 -1.1333 8506TIP3 H282093 -0.035 9.144 12.408 -0.1719 0.6644 1.1950 8507TIP3 OH282094 8.199 4.311 12.663 0.1984 0.4432 0.6151 8507TIP3 H182095 8.140 4.381 12.635 -2.5845 -0.4869 3.4752 8507TIP3 H282096 8.212 4.327 12.757 -0.5938 -2.7944 1.3891 8508TIP3 OH282097 3.092 9.939 11.967 0.2197 0.1420 0.4152 8508TIP3 H182098 3.075 9.847 11.947 0.3368 0.3710 -0.8055 8508TIP3 H282099 3.023 9.963 12.029 -1.4497 -0.0697 -1.2651 8509TIP3 OH282100 9.247 5.717 3.210 0.4228 0.5796 0.5055 8509TIP3 H182101 9.281 5.717 3.120 1.1114 -0.0869 0.7492 8509TIP3 H282102 9.169 5.662 3.206 -0.3146 1.6121 0.0669 8510TIP3 OH282103 1.697 8.184 10.329 -0.3538 -0.0701 0.4218 8510TIP3 H182104 1.615 8.179 10.378 -0.2089 -0.9583 0.5844 8510TIP3 H282105 1.733 8.095 10.331 0.2684 0.1480 -0.2454 8511TIP3 OH282106 9.173 9.388 1.620 0.1900 -0.4207 0.6076 8511TIP3 H182107 9.212 9.457 1.566 1.0268 0.1427 1.8917 8511TIP3 H282108 9.164 9.313 1.560 1.1121 0.1692 -0.3002 8512TIP3 OH282109 10.690 2.536 4.092 0.1987 -0.0998 0.2560 8512TIP3 H182110 10.681 2.622 4.134 2.5681 1.1479 -1.5632 8512TIP3 H282111 10.707 2.476 4.165 -3.9581 0.3238 1.8957 8513TIP3 OH282112 5.132 8.949 0.689 0.6397 -0.0200 -0.2300 8513TIP3 H182113 5.142 8.864 0.731 2.8350 0.5948 0.6323 8513TIP3 H282114 5.043 8.977 0.711 0.9034 -0.7677 2.0667 8514TIP3 OH282115 7.252 4.265 11.977 0.1692 0.2262 -0.0987 8514TIP3 H182116 7.201 4.186 11.958 0.1147 0.1073 0.5378 8514TIP3 H282117 7.314 4.239 12.045 -0.3466 0.9180 0.6516 8515TIP3 OH282118 9.525 5.532 10.076 -0.0511 0.9271 -0.1222 8515TIP3 H182119 9.603 5.479 10.064 0.5967 1.8457 -0.0410 8515TIP3 H282120 9.456 5.483 10.031 0.3911 -0.2803 0.4744 8516TIP3 OH282121 9.911 11.185 0.275 0.0731 0.1375 0.0687 8516TIP3 H182122 9.841 11.146 0.222 0.1849 -0.0944 0.0936 8516TIP3 H282123 9.931 11.119 0.341 0.3367 0.1929 0.0441 8517TIP3 OH282124 9.653 6.068 9.991 -0.7396 -0.1568 -0.4086 8517TIP3 H182125 9.660 6.080 9.896 0.9102 0.6156 -0.2308 8517TIP3 H282126 9.603 5.987 10.001 1.8375 -2.1237 -2.0217 8518TIP3 OH282127 8.515 1.992 1.098 0.5218 -0.1970 -0.3561 8518TIP3 H182128 8.441 1.932 1.105 -0.2716 0.8213 0.3225 8518TIP3 H282129 8.482 2.076 1.132 2.3500 -0.0576 1.3078 8519TIP3 OH282130 8.706 9.168 8.670 -0.0703 -0.1483 0.6240 8519TIP3 H182131 8.760 9.237 8.633 -1.5703 0.7913 0.1371 8519TIP3 H282132 8.701 9.188 8.763 -0.3559 0.3069 0.5114 8520TIP3 OH282133 1.081 7.795 4.172 0.1078 0.0378 0.3800 8520TIP3 H182134 0.995 7.825 4.201 -0.8368 -2.3056 0.2172 8520TIP3 H282135 1.121 7.759 4.251 0.9756 1.0603 0.4430 8521TIP3 OH282136 1.828 1.546 10.707 -0.4081 -0.0144 -0.5379 8521TIP3 H182137 1.772 1.472 10.731 -1.8965 0.0666 -3.4002 8521TIP3 H282138 1.841 1.594 10.789 -2.6266 -1.3077 0.6670 8522TIP3 OH282139 7.230 11.364 11.541 -0.0319 0.0735 0.4793 8522TIP3 H182140 7.234 11.314 11.622 -1.6195 -3.9550 -1.6687 8522TIP3 H282141 7.294 11.322 11.483 -0.4627 1.4244 -1.0661 8523TIP3 OH282142 6.242 5.921 11.681 0.3015 -0.3720 -0.3019 8523TIP3 H182143 6.244 5.982 11.756 1.1644 0.4327 -0.9474 8523TIP3 H282144 6.197 5.844 11.714 1.4484 -0.3918 1.3374 8524TIP3 OH282145 2.675 8.095 12.604 -0.2017 -0.3838 -0.1851 8524TIP3 H182146 2.612 8.027 12.628 0.3429 -1.2431 -1.0960 8524TIP3 H282147 2.700 8.135 12.687 -0.6565 -1.1916 0.3583 8525TIP3 OH282148 9.314 6.181 8.709 0.0461 -0.2459 -0.2157 8525TIP3 H182149 9.354 6.094 8.713 -0.1963 -0.3255 0.6998 8525TIP3 H282150 9.342 6.224 8.789 -1.4768 -0.2176 0.3289 8526TIP3 OH282151 9.963 0.805 2.990 -0.4130 -0.1669 0.2932 8526TIP3 H182152 9.936 0.893 3.017 -1.6405 -0.5500 0.3916 8526TIP3 H282153 9.969 0.755 3.071 2.5495 0.3484 0.5108 8527TIP3 OH282154 6.256 1.945 0.329 0.0922 0.1230 -0.3896 8527TIP3 H182155 6.285 1.933 0.419 -0.4327 -0.3174 -0.2754 8527TIP3 H282156 6.167 1.979 0.336 -0.4807 -1.2469 -0.7333 8528TIP3 OH282157 1.630 5.615 10.863 -0.0919 -0.3818 0.1664 8528TIP3 H182158 1.612 5.678 10.933 2.0149 -2.3180 2.6599 8528TIP3 H282159 1.714 5.643 10.827 -0.5415 -0.1519 -0.7256 8529TIP3 OH282160 8.200 3.227 12.313 0.4023 0.5037 -0.3049 8529TIP3 H182161 8.202 3.319 12.340 -0.5601 0.1222 1.1941 8529TIP3 H282162 8.107 3.203 12.318 0.8103 -0.9444 0.8067 8530TIP3 OH282163 6.836 0.741 10.556 0.1951 -0.2605 -0.3440 8530TIP3 H182164 6.860 0.755 10.647 -0.6489 -0.8977 -0.0151 8530TIP3 H282165 6.759 0.683 10.559 -0.2631 0.2551 -1.4264 8531TIP3 OH282166 1.376 5.248 1.162 -0.4236 0.2972 0.2765 8531TIP3 H182167 1.465 5.232 1.194 -0.6986 0.9693 1.4332 8531TIP3 H282168 1.372 5.343 1.147 -1.1114 0.3496 0.7570 8532TIP3 OH282169 1.682 0.663 8.832 0.3657 0.4717 0.0146 8532TIP3 H182170 1.743 0.589 8.837 -0.3414 -0.0691 0.9155 8532TIP3 H282171 1.717 0.718 8.762 1.1975 -0.4504 -0.3178 8533TIP3 OH282172 9.508 5.994 8.961 -0.0452 0.7376 0.3262 8533TIP3 H182173 9.420 5.975 8.995 0.7311 1.3678 2.8909 8533TIP3 H282174 9.561 5.920 8.990 0.5433 1.0093 -0.0524 8534TIP3 OH282175 11.009 2.088 11.569 -0.1446 -0.1096 -0.2622 8534TIP3 H182176 11.015 2.015 11.507 -2.0609 -0.1579 -0.4418 8534TIP3 H282177 10.916 2.095 11.589 0.1962 1.2497 1.0271 8535TIP3 OH282178 3.058 1.936 0.374 0.1151 -0.4543 0.0323 8535TIP3 H182179 3.105 1.873 0.320 -0.4593 0.5211 -1.6881 8535TIP3 H282180 3.006 1.988 0.312 1.5211 2.5728 1.1559 8536TIP3 OH282181 0.276 7.243 2.736 0.6166 0.0057 -0.1595 8536TIP3 H182182 0.210 7.304 2.705 1.5052 2.4912 2.4776 8536TIP3 H282183 0.231 7.188 2.800 0.1677 -1.2300 -1.4819 8537TIP3 OH282184 9.285 10.190 8.887 -0.4677 0.3117 0.3054 8537TIP3 H182185 9.325 10.263 8.840 -0.2673 -1.7249 -3.0838 8537TIP3 H282186 9.356 10.153 8.940 -0.0875 1.4916 0.6307 8538TIP3 OH282187 5.890 0.687 8.122 0.4504 0.0008 -0.2954 8538TIP3 H182188 5.958 0.621 8.124 0.1737 -0.2730 1.3130 8538TIP3 H282189 5.835 0.664 8.048 2.1510 0.3058 -1.7043 8539TIP3 OH282190 0.173 6.235 0.830 -0.3135 0.5432 0.7666 8539TIP3 H182191 0.114 6.302 0.796 1.6297 2.1755 0.4324 8539TIP3 H282192 0.237 6.284 0.881 2.5745 -0.7074 -1.4203 8540TIP3 OH282193 0.125 7.447 10.126 -0.0347 0.2182 0.1347 8540TIP3 H182194 0.193 7.498 10.170 -0.8017 0.6956 0.7944 8540TIP3 H282195 0.063 7.512 10.095 -0.9634 -0.2936 0.8717 8541TIP3 OH282196 10.648 8.988 3.630 -0.1711 -0.0966 0.0991 8541TIP3 H182197 10.728 9.009 3.678 0.4440 1.4189 -1.4682 8541TIP3 H282198 10.636 8.894 3.643 1.1773 -0.1363 1.3517 8542TIP3 OH282199 6.657 4.732 2.362 -0.3936 -0.0827 -0.0282 8542TIP3 H182200 6.589 4.667 2.379 0.1152 -0.4546 0.6241 8542TIP3 H282201 6.615 4.796 2.305 -0.9054 -0.9765 -0.6816 8543TIP3 OH282202 9.590 5.148 2.892 0.1259 -0.4284 0.3327 8543TIP3 H182203 9.538 5.088 2.839 -2.5252 0.0445 2.1869 8543TIP3 H282204 9.579 5.233 2.850 -0.4936 -0.3658 0.6051 8544TIP3 OH282205 6.201 1.508 8.641 0.2025 0.0996 0.1619 8544TIP3 H182206 6.188 1.567 8.566 -0.8214 -0.9539 -0.5284 8544TIP3 H282207 6.280 1.459 8.619 1.0695 1.1785 0.7464 8545TIP3 OH282208 7.578 9.783 1.484 0.1480 -0.1218 -0.1427 8545TIP3 H182209 7.624 9.866 1.489 -0.9939 0.5844 -0.9919 8545TIP3 H282210 7.494 9.804 1.444 -0.2914 -1.6332 -0.0804 8546TIP3 OH282211 6.530 5.117 2.700 0.0809 0.8211 -0.1622 8546TIP3 H182212 6.452 5.141 2.750 0.2791 0.7192 0.2011 8546TIP3 H282213 6.501 5.045 2.644 0.1879 0.0137 0.7945 8547TIP3 OH282214 5.675 9.000 1.770 0.0391 -0.6595 -0.0335 8547TIP3 H182215 5.595 8.948 1.768 -0.1896 -0.3305 0.3120 8547TIP3 H282216 5.745 8.937 1.786 -0.2786 -0.8142 0.7936 8548TIP3 OH282217 8.145 8.517 2.340 -0.3744 0.1496 -0.2302 8548TIP3 H182218 8.078 8.456 2.309 -0.7980 0.9819 -1.0491 8548TIP3 H282219 8.115 8.602 2.307 1.3951 0.4607 -1.1068 8549TIP3 OH282220 1.920 11.505 4.095 0.1534 -0.3707 -0.0358 8549TIP3 H182221 1.941 11.541 4.181 0.7800 -1.7808 0.4296 8549TIP3 H282222 1.882 11.579 4.047 0.0703 0.5203 1.3378 8550TIP3 OH282223 8.341 10.647 11.669 0.2135 0.3105 0.4571 8550TIP3 H182224 8.254 10.630 11.634 0.5922 1.5291 -1.2234 8550TIP3 H282225 8.350 10.743 11.666 1.6851 0.2016 0.3436 8551TIP3 OH282226 1.716 2.248 10.208 0.1339 0.0824 -0.3502 8551TIP3 H182227 1.638 2.226 10.158 -0.5087 -2.5277 1.5626 8551TIP3 H282228 1.726 2.342 10.197 -2.7012 0.3589 -1.4599 8552TIP3 OH282229 5.720 9.889 10.744 1.1749 0.4005 0.8795 8552TIP3 H182230 5.777 9.857 10.813 -0.4623 -0.6834 1.7960 8552TIP3 H282231 5.634 9.898 10.786 -0.4269 -2.4246 -1.4740 8553TIP3 OH282232 9.823 9.450 9.616 0.1830 0.0634 -0.4464 8553TIP3 H182233 9.733 9.482 9.607 0.5038 1.1413 -0.0804 8553TIP3 H282234 9.815 9.355 9.626 -0.9169 0.1614 -0.3273 8554TIP3 OH282235 2.680 3.050 0.649 0.2496 -0.4538 -0.1996 8554TIP3 H182236 2.603 3.056 0.706 -1.0064 0.3446 -1.8880 8554TIP3 H282237 2.658 2.983 0.585 0.2418 0.8730 -1.6590 8555TIP3 OH282238 5.619 3.559 0.496 -0.4954 -0.4945 -0.2494 8555TIP3 H182239 5.555 3.560 0.567 -0.0062 -2.6569 0.3037 8555TIP3 H282240 5.568 3.578 0.417 -1.2953 0.5545 0.5036 8556TIP3 OH282241 0.322 8.377 1.148 0.0772 0.4703 0.2479 8556TIP3 H182242 0.413 8.349 1.134 0.2537 0.7956 0.7404 8556TIP3 H282243 0.323 8.422 1.232 -0.0227 2.6510 -0.8328 8557TIP3 OH282244 5.221 5.399 11.356 -0.0629 0.2161 -0.0878 8557TIP3 H182245 5.171 5.365 11.431 0.6942 1.7378 1.1735 8557TIP3 H282246 5.228 5.324 11.296 -2.9961 -0.3264 0.0822 8558TIP3 OH282247 8.070 7.837 9.978 -0.0007 0.9672 0.2677 8558TIP3 H182248 8.145 7.817 10.035 -1.7309 0.2619 2.4499 8558TIP3 H282249 7.995 7.833 10.037 -1.9522 0.0814 -2.1446 8559TIP3 OH282250 3.201 8.888 1.841 -0.1403 1.1839 -0.1547 8559TIP3 H182251 3.250 8.953 1.892 1.2065 -0.1611 0.3464 8559TIP3 H282252 3.260 8.864 1.770 -1.1202 1.3935 -1.0648 8560TIP3 OH282253 11.102 0.613 8.514 0.5652 0.0780 0.3071 8560TIP3 H182254 11.186 0.572 8.493 0.5674 -1.5364 3.0076 8560TIP3 H282255 11.125 0.690 8.567 0.3783 1.2928 -1.2878 8561TIP3 OH282256 3.935 5.218 10.977 0.6837 0.5777 0.1429 8561TIP3 H182257 3.884 5.285 11.021 1.1447 -0.3334 2.2074 8561TIP3 H282258 4.000 5.190 11.042 0.9486 -1.3775 -0.8633 8562TIP3 OH282259 9.691 3.862 10.682 -0.0670 -0.0868 -0.1884 8562TIP3 H182260 9.597 3.875 10.676 -0.1517 -0.8121 -0.5458 8562TIP3 H282261 9.718 3.839 10.593 0.2752 -0.8735 0.1017 8563TIP3 OH282262 10.823 0.604 9.763 -0.3325 -0.0700 -0.3962 8563TIP3 H182263 10.823 0.699 9.750 3.2764 -0.0596 -1.3431 8563TIP3 H282264 10.869 0.569 9.686 -1.3967 -2.6016 0.0142 8564TIP3 OH282265 3.397 3.637 0.497 0.3593 -0.7461 0.4366 8564TIP3 H182266 3.408 3.704 0.429 -1.8175 0.7132 1.4159 8564TIP3 H282267 3.458 3.663 0.566 -1.7796 1.5241 1.6523 8565TIP3 OH282268 8.666 8.475 2.684 0.5097 -0.0159 0.6347 8565TIP3 H182269 8.753 8.464 2.646 -0.4254 -0.5587 -1.4701 8565TIP3 H282270 8.648 8.392 2.727 0.8223 -0.0687 0.6687 8566TIP3 OH282271 10.869 5.135 10.105 0.4804 -0.3249 0.2551 8566TIP3 H182272 10.908 5.221 10.120 -0.5016 -0.0466 1.2385 8566TIP3 H282273 10.901 5.081 10.177 2.1463 -1.1826 -1.0524 8567TIP3 OH282274 10.225 11.646 0.060 0.0695 0.1595 -0.7073 8567TIP3 H182275 10.263 11.612 0.140 -1.8892 1.1375 0.7267 8567TIP3 H282276 10.167 11.576 0.029 -0.2561 0.3312 -0.4824 8568TIP3 OH282277 3.696 7.665 4.170 -0.5479 0.4421 -0.1500 8568TIP3 H182278 3.699 7.759 4.190 0.9640 0.0989 1.3968 8568TIP3 H282279 3.771 7.650 4.114 -1.0789 0.2180 -0.8164 8569TIP3 OH282280 3.826 8.147 1.501 0.1861 0.0488 0.4068 8569TIP3 H182281 3.832 8.105 1.587 -0.0477 1.3351 1.0624 8569TIP3 H282282 3.754 8.101 1.457 0.8552 -1.1927 0.5477 8570TIP3 OH282283 8.939 9.360 1.932 -0.2066 -0.1923 0.0395 8570TIP3 H182284 8.955 9.266 1.945 0.4504 -0.1099 -0.1353 8570TIP3 H282285 8.944 9.398 2.020 -0.2161 -0.2830 0.0794 8571TIP3 OH282286 6.138 1.838 8.942 -0.3946 -0.3911 -0.2533 8571TIP3 H182287 6.206 1.862 9.005 -0.6569 0.2835 -0.2154 8571TIP3 H282288 6.186 1.822 8.861 -0.3006 1.5609 -0.6292 8572TIP3 OH282289 7.952 10.626 9.594 0.3048 0.0118 -0.0762 8572TIP3 H182290 7.911 10.543 9.570 0.1819 0.1364 -0.3012 8572TIP3 H282291 8.042 10.603 9.616 0.7132 0.0357 -1.6464 8573TIP3 OH282292 5.587 4.196 9.445 0.0708 0.1211 0.1421 8573TIP3 H182293 5.665 4.142 9.461 0.5847 0.6502 -0.5627 8573TIP3 H282294 5.528 4.138 9.399 0.4797 0.0428 -0.2901 8574TIP3 OH282295 9.524 6.255 9.835 0.5447 -0.5007 -0.0435 8574TIP3 H182296 9.490 6.227 9.920 -0.4930 0.4303 -0.1322 8574TIP3 H282297 9.469 6.329 9.810 3.4016 2.0051 0.3981 8575TIP3 OH282298 11.670 9.168 0.106 0.1548 -0.0355 -0.0705 8575TIP3 H182299 11.626 9.205 0.030 0.1224 -2.1366 -1.1224 8575TIP3 H282300 11.726 9.240 0.137 -0.7525 1.2670 -1.2954 8576TIP3 OH282301 3.683 6.666 4.477 0.1192 -0.4469 0.0958 8576TIP3 H182302 3.776 6.644 4.483 0.5733 0.6455 -1.9733 8576TIP3 H282303 3.676 6.751 4.519 0.1764 -0.2411 -0.3109 8577TIP3 OH282304 9.815 11.690 4.322 -0.2310 0.2834 -0.2499 8577TIP3 H182305 9.862 11.716 4.242 -0.5971 -0.4938 -0.7290 8577TIP3 H282306 9.809 11.595 4.317 -3.4398 0.3943 -1.1870 8578TIP3 OH282307 11.603 3.057 11.554 0.3786 0.3719 0.0484 8578TIP3 H182308 11.696 3.033 11.546 0.4391 0.8515 -0.8509 8578TIP3 H282309 11.601 3.151 11.534 -0.4089 0.1833 -0.8213 8579TIP3 OH282310 6.031 4.221 12.932 0.1890 0.6066 0.5623 8579TIP3 H182311 6.108 4.172 12.903 0.5256 0.8018 1.1078 8579TIP3 H282312 5.976 4.227 12.854 0.6619 0.3459 0.1998 8580TIP3 OH282313 6.240 11.429 4.854 -0.0855 -0.3572 -0.7000 8580TIP3 H182314 6.249 11.502 4.792 -2.1791 -1.0046 -1.8652 8580TIP3 H282315 6.288 11.458 4.931 2.1362 0.7464 -2.3617 8581TIP3 OH282316 5.641 0.921 10.710 -0.2446 0.3205 -0.1682 8581TIP3 H182317 5.689 1.000 10.685 -0.1600 0.1167 -0.6665 8581TIP3 H282318 5.667 0.905 10.801 -0.9635 1.3761 0.2475 8582TIP3 OH282319 1.016 6.219 3.197 -0.0167 0.0175 -0.2763 8582TIP3 H182320 0.999 6.162 3.122 -1.7816 0.4507 -0.2395 8582TIP3 H282321 0.968 6.299 3.178 1.4854 1.0740 0.2191 8583TIP3 OH282322 3.059 10.469 0.834 0.4309 0.1508 0.3176 8583TIP3 H182323 3.086 10.556 0.862 1.8493 -0.7358 1.9184 8583TIP3 H282324 3.141 10.420 0.826 -0.4393 -1.9975 2.9775 8584TIP3 OH282325 7.015 8.291 2.704 0.2488 0.2476 0.5757 8584TIP3 H182326 6.942 8.340 2.744 -0.0445 0.2040 0.0988 8584TIP3 H282327 7.078 8.281 2.775 -0.0229 0.6595 0.8827 8585TIP3 OH282328 3.567 4.870 4.819 0.1166 0.2440 0.1371 8585TIP3 H182329 3.475 4.874 4.793 -0.1539 -0.8508 0.8549 8585TIP3 H282330 3.607 4.808 4.759 -0.0463 -0.6951 0.9681 8586TIP3 OH282331 4.396 7.276 1.832 -0.3076 0.4557 0.0214 8586TIP3 H182332 4.348 7.207 1.786 0.5230 -1.4014 1.7614 8586TIP3 H282333 4.475 7.289 1.780 0.2861 -1.1078 0.4684 8587TIP3 OH282334 5.380 8.184 0.577 0.0391 1.1553 0.2417 8587TIP3 H182335 5.320 8.235 0.632 -0.6110 1.0541 -0.3723 8587TIP3 H282336 5.323 8.135 0.518 0.7259 1.0862 -0.3711 8588TIP3 OH282337 4.922 7.750 12.419 0.2232 -0.1507 0.0739 8588TIP3 H182338 4.828 7.745 12.402 -0.0063 -1.5968 1.6048 8588TIP3 H282339 4.958 7.671 12.380 0.9225 0.6227 -0.9270 8589TIP3 OH282340 8.994 5.691 1.498 -0.0529 0.2243 0.1556 8589TIP3 H182341 8.955 5.762 1.549 -1.0837 0.5898 -1.0967 8589TIP3 H282342 8.936 5.616 1.514 0.5236 -0.1096 0.7523 8590TIP3 OH282343 9.157 11.761 4.116 0.2130 0.0923 -0.0481 8590TIP3 H182344 9.182 11.853 4.114 -0.2346 0.2645 1.1124 8590TIP3 H282345 9.097 11.754 4.191 0.5163 -1.2058 0.1054 8591TIP3 OH282346 4.825 8.174 0.298 0.5507 -0.3323 0.5516 8591TIP3 H182347 4.862 8.207 0.216 0.4685 0.6754 0.9038 8591TIP3 H282348 4.743 8.131 0.272 0.8122 -0.5229 0.0418 8592TIP3 OH282349 7.772 11.836 3.585 -0.3055 0.5374 0.4882 8592TIP3 H182350 7.680 11.810 3.583 0.3712 -2.2532 0.8267 8592TIP3 H282351 7.789 11.873 3.498 -1.5109 0.1744 0.0786 8593TIP3 OH282352 2.967 8.659 8.532 0.8093 0.1462 -0.2240 8593TIP3 H182353 3.039 8.644 8.471 2.8122 1.4017 1.7103 8593TIP3 H282354 2.930 8.743 8.505 0.5562 -0.1087 -0.7054 8594TIP3 OH282355 0.067 1.194 11.713 -0.4603 -0.0165 0.0691 8594TIP3 H182356 0.127 1.268 11.720 1.0270 -0.8961 -2.2178 8594TIP3 H282357 0.099 1.130 11.777 -0.9971 0.7508 1.1508 8595TIP3 OH282358 8.402 5.478 11.938 -0.0754 0.1730 0.2209 8595TIP3 H182359 8.388 5.501 11.846 -1.9812 1.3207 0.7244 8595TIP3 H282360 8.467 5.541 11.969 0.0304 0.2604 -0.1705 8596TIP3 OH282361 10.056 9.564 8.825 0.4866 -0.4028 -0.6670 8596TIP3 H182362 10.063 9.494 8.760 -0.7382 -1.0916 -0.0832 8596TIP3 H282363 10.020 9.521 8.902 4.3693 -0.2525 1.4836 8597TIP3 OH282364 6.376 2.131 11.253 0.2756 -0.2322 -0.8339 8597TIP3 H182365 6.310 2.194 11.227 1.9186 1.9122 -0.0501 8597TIP3 H282366 6.353 2.108 11.344 0.2604 0.0258 -0.7727 8598TIP3 OH282367 10.108 1.604 12.513 0.3290 -0.2850 0.6848 8598TIP3 H182368 10.120 1.526 12.567 0.4999 -0.6994 0.0662 8598TIP3 H282369 10.085 1.570 12.426 -0.0976 0.3703 0.5314 8599TIP3 OH282370 0.617 11.884 3.316 0.2139 0.2922 -0.2143 8599TIP3 H182371 0.608 11.926 3.401 0.5116 0.4679 -0.2672 8599TIP3 H282372 0.543 11.823 3.311 0.8679 -0.6057 0.6770 8600TIP3 OH282373 10.831 8.471 4.721 -0.5120 -0.7715 0.2358 8600TIP3 H182374 10.750 8.452 4.674 0.2513 -1.9646 -0.6756 8600TIP3 H282375 10.855 8.387 4.761 0.4828 -0.5480 0.1255 8601TIP3 OH282376 8.559 4.119 8.297 -0.3515 0.0081 0.0415 8601TIP3 H182377 8.621 4.072 8.242 -0.2049 -0.0768 0.2765 8601TIP3 H282378 8.599 4.205 8.311 -1.2636 0.7359 -1.5446 8602TIP3 OH282379 0.632 6.598 8.723 -0.3753 0.4006 0.4506 8602TIP3 H182380 0.542 6.574 8.745 -0.2157 0.4081 1.1528 8602TIP3 H282381 0.645 6.565 8.634 -0.6562 -0.7606 0.8256 8603TIP3 OH282382 1.968 4.355 11.127 -0.4902 -0.4575 0.2216 8603TIP3 H182383 1.980 4.313 11.042 -0.7635 -1.3290 0.6049 8603TIP3 H282384 2.056 4.381 11.154 -0.5933 1.7246 -1.2492 8604TIP3 OH282385 3.228 7.326 4.294 -0.2521 0.3115 -0.2303 8604TIP3 H182386 3.256 7.284 4.213 -0.7548 -0.2491 -0.1191 8604TIP3 H282387 3.291 7.397 4.307 -0.4742 0.7475 -1.3911 8605TIP3 OH282388 11.544 1.056 12.852 0.0136 0.3356 -0.2116 8605TIP3 H182389 11.449 1.064 12.860 0.1340 1.7424 0.0321 8605TIP3 H282390 11.574 1.037 12.941 0.2944 4.3016 0.7405 8606TIP3 OH282391 7.193 6.438 3.771 0.1685 -0.6495 -0.3218 8606TIP3 H182392 7.180 6.346 3.795 0.7871 -1.0143 -1.2985 8606TIP3 H282393 7.263 6.468 3.828 0.0442 -0.8180 -0.0763 8607TIP3 OH282394 10.457 2.933 12.748 0.5602 -0.0433 1.0340 8607TIP3 H182395 10.455 2.998 12.678 0.6396 0.9504 1.9232 8607TIP3 H282396 10.550 2.926 12.771 0.6096 -0.8167 0.6598 8608TIP3 OH282397 8.766 7.957 10.641 0.1890 -0.3679 0.1023 8608TIP3 H182398 8.718 7.976 10.722 -0.7335 -0.4934 -0.4067 8608TIP3 H282399 8.772 7.862 10.638 1.3970 -0.3344 0.6768 8609TIP3 OH282400 10.872 6.047 1.127 0.4495 0.1234 -0.0901 8609TIP3 H182401 10.961 6.012 1.133 -0.0380 -0.9504 2.0917 8609TIP3 H282402 10.818 5.982 1.172 -1.3840 1.0051 -0.9026 8610TIP3 OH282403 9.637 3.636 12.665 -0.1367 -0.3266 -0.1164 8610TIP3 H182404 9.695 3.692 12.715 1.6610 -1.9148 -0.2975 8610TIP3 H282405 9.584 3.696 12.613 0.9650 1.2134 0.4680 8611TIP3 OH282406 3.987 7.194 2.049 -0.0802 -0.1617 -0.2218 8611TIP3 H182407 3.966 7.155 1.963 0.9763 -0.3990 -0.3875 8611TIP3 H282408 4.078 7.170 2.064 -0.3221 -0.3146 1.0880 8612TIP3 OH282409 4.899 0.205 10.529 0.3551 0.2217 0.0487 8612TIP3 H182410 4.867 0.228 10.617 0.2758 0.2052 0.0246 8612TIP3 H282411 4.865 0.275 10.473 1.6026 1.0257 0.2591 8613TIP3 OH282412 0.116 2.527 1.512 -0.4425 -0.0748 -0.7806 8613TIP3 H182413 0.198 2.491 1.544 -0.7152 -0.2621 -0.2791 8613TIP3 H282414 0.120 2.516 1.417 -1.0705 -2.6675 -0.5880 8614TIP3 OH282415 8.325 11.212 10.812 0.0647 0.1818 -0.6754 8614TIP3 H182416 8.231 11.210 10.831 0.0053 2.1583 -0.6136 8614TIP3 H282417 8.339 11.142 10.749 -1.8477 1.2635 -2.3734 8615TIP3 OH282418 7.025 4.745 0.239 -0.6902 0.4719 0.0901 8615TIP3 H182419 7.058 4.772 0.325 -0.0220 0.5752 -0.2000 8615TIP3 H282420 6.957 4.680 0.260 -0.1032 0.0299 0.6756 8616TIP3 OH282421 8.509 7.339 12.350 -0.6293 0.1820 -0.2561 8616TIP3 H182422 8.573 7.333 12.420 1.5324 2.1985 -1.8899 8616TIP3 H282423 8.429 7.370 12.392 0.4764 0.9293 1.3721 8617TIP3 OH282424 10.929 0.054 1.895 0.2810 0.0781 0.2673 8617TIP3 H182425 10.923 0.147 1.920 0.0698 -0.6491 3.2938 8617TIP3 H282426 10.901 0.052 1.804 2.8404 3.3284 -0.7735 8618TIP3 OH282427 11.165 5.561 1.475 -0.2626 0.2339 -0.0014 8618TIP3 H182428 11.237 5.522 1.425 0.7224 2.3323 -0.3346 8618TIP3 H282429 11.133 5.489 1.530 1.2567 -1.0873 -0.7406 8619TIP3 OH282430 7.491 2.008 11.591 0.2822 0.0975 -0.8476 8619TIP3 H182431 7.529 2.055 11.516 2.0754 -1.3283 -0.9214 8619TIP3 H282432 7.501 2.068 11.665 0.3718 0.7388 -1.3694 8620TIP3 OH282433 7.704 11.107 0.348 0.2364 0.1230 0.7178 8620TIP3 H182434 7.771 11.042 0.371 0.6923 0.5638 0.6641 8620TIP3 H282435 7.754 11.185 0.324 -0.2709 0.1080 -0.4298 8621TIP3 OH282436 5.428 8.948 9.532 -0.2645 0.0486 0.1609 8621TIP3 H182437 5.401 8.881 9.469 -0.0441 -0.0627 0.1838 8621TIP3 H282438 5.361 8.946 9.600 -1.4693 1.3678 -0.9192 8622TIP3 OH282439 7.998 2.395 0.589 0.2662 -0.1382 -0.1686 8622TIP3 H182440 8.048 2.332 0.537 1.0891 0.8180 -0.5738 8622TIP3 H282441 7.944 2.341 0.647 -0.5263 -1.2414 -1.8427 8623TIP3 OH282442 7.345 7.866 3.716 0.1355 0.4227 0.3661 8623TIP3 H182443 7.320 7.842 3.627 -0.8586 0.6048 0.5859 8623TIP3 H282444 7.276 7.926 3.745 0.8301 0.9314 1.0037 8624TIP3 OH282445 9.230 9.063 9.878 0.6760 -0.6120 -0.0868 8624TIP3 H182446 9.160 9.050 9.814 1.1054 1.6176 -1.1035 8624TIP3 H282447 9.306 9.088 9.825 0.8273 2.1266 1.2666 8625TIP3 OH282448 0.604 0.457 11.913 -0.2470 -0.4041 0.4182 8625TIP3 H182449 0.658 0.509 11.972 -0.6453 -0.2401 0.6491 8625TIP3 H282450 0.585 0.377 11.961 2.3557 -1.8939 -0.8458 8626TIP3 OH282451 1.141 5.763 2.909 0.2062 0.0626 -0.0503 8626TIP3 H182452 1.137 5.671 2.882 1.7616 -0.2253 0.6274 8626TIP3 H282453 1.063 5.775 2.964 -0.9238 -0.3598 -1.5095 8627TIP3 OH282454 1.186 7.141 3.831 -0.0064 0.5480 -0.3469 8627TIP3 H182455 1.155 7.073 3.771 1.5872 -0.8311 0.3221 8627TIP3 H282456 1.132 7.130 3.909 -1.2466 1.5444 -1.0222 8628TIP3 OH282457 4.068 2.412 3.082 0.4136 -0.1023 -0.5028 8628TIP3 H182458 4.058 2.502 3.113 0.1905 -0.1545 -0.4169 8628TIP3 H282459 4.074 2.359 3.162 1.2949 -0.0907 -0.5515 8629TIP3 OH282460 5.766 4.879 1.723 0.0625 0.0503 -0.1195 8629TIP3 H182461 5.724 4.940 1.783 0.7155 1.8784 -1.4149 8629TIP3 H282462 5.762 4.924 1.638 -0.1164 -2.0732 -1.2990 8630TIP3 OH282463 5.453 0.796 12.003 -0.1283 -0.1780 0.2040 8630TIP3 H182464 5.487 0.885 12.005 -0.7453 0.0686 0.0421 8630TIP3 H282465 5.503 0.753 11.934 0.0185 0.1064 0.1302 8631TIP3 OH282466 2.122 2.463 10.097 -0.1277 0.1581 -0.0771 8631TIP3 H182467 2.111 2.520 10.021 0.1290 2.0699 1.2451 8631TIP3 H282468 2.171 2.387 10.063 0.8630 1.4198 -1.6207 8632TIP3 OH282469 9.632 8.053 3.237 -0.0363 0.0804 0.5048 8632TIP3 H182470 9.604 8.062 3.145 0.0636 -1.4951 0.2941 8632TIP3 H282471 9.552 8.065 3.287 -0.8227 -2.4961 0.0009 8633TIP3 OH282472 10.249 9.020 0.815 0.5222 -0.9780 -0.4079 8633TIP3 H182473 10.184 8.976 0.870 0.9570 -1.5024 -0.3062 8633TIP3 H282474 10.235 8.983 0.728 0.1628 -0.5098 -0.5518 8634TIP3 OH282475 7.184 1.459 1.246 0.3131 -0.1259 0.0221 8634TIP3 H182476 7.218 1.544 1.274 -0.8888 0.2865 0.2844 8634TIP3 H282477 7.131 1.430 1.319 -0.0592 -0.6606 -0.4577 8635TIP3 OH282478 11.154 7.912 10.838 -0.0670 0.2279 0.4516 8635TIP3 H182479 11.227 7.865 10.878 -0.1879 -0.5403 -0.2133 8635TIP3 H282480 11.167 7.902 10.744 -2.7169 -2.6755 0.2542 8636TIP3 OH282481 4.011 7.570 0.233 -0.1630 -0.7449 0.0802 8636TIP3 H182482 4.039 7.501 0.293 -0.1565 1.2908 2.5943 8636TIP3 H282483 3.922 7.592 0.261 -0.8171 -0.8586 -1.7875 8637TIP3 OH282484 2.864 3.000 2.407 0.2086 0.4724 0.1269 8637TIP3 H182485 2.936 3.046 2.449 3.1100 -4.1108 0.8609 8637TIP3 H282486 2.821 2.952 2.478 -2.0102 1.1017 -0.6922 8638TIP3 OH282487 6.792 0.751 0.456 0.5257 0.0751 -0.2338 8638TIP3 H182488 6.747 0.757 0.540 -1.1417 -2.0762 -0.8732 8638TIP3 H282489 6.736 0.797 0.394 -0.3126 -1.6600 -0.8313 8639TIP3 OH282490 7.921 4.884 -0.002 -0.6119 -0.1752 -0.0245 8639TIP3 H182491 7.878 4.801 -0.026 -0.2617 -0.3316 -0.1094 8639TIP3 H282492 8.001 4.857 0.043 -0.3363 0.1179 -0.3369 8640TIP3 OH282493 11.936 3.427 9.797 -0.4526 -0.4239 -0.2072 8640TIP3 H182494 11.848 3.441 9.832 0.3759 -0.2836 2.0049 8640TIP3 H282495 11.924 3.417 9.703 -2.5685 1.7790 -0.2504 8641TIP3 OH282496 7.847 7.380 0.742 0.1106 0.1750 0.3405 8641TIP3 H182497 7.919 7.399 0.802 0.7452 0.6792 -0.5426 8641TIP3 H282498 7.881 7.311 0.685 -0.1996 0.2214 0.0950 8642TIP3 OH282499 3.132 7.259 10.547 0.1591 -0.3140 -0.0447 8642TIP3 H182500 3.045 7.262 10.587 -1.3462 0.8471 -3.0673 8642TIP3 H282501 3.132 7.176 10.498 0.0404 0.4604 -1.3951 8643TIP3 OH282502 4.719 1.459 1.068 -0.1259 -0.3321 -0.1836 8643TIP3 H182503 4.748 1.369 1.057 -0.8622 -0.6559 0.4549 8643TIP3 H282504 4.766 1.490 1.146 -0.8352 -0.5886 0.3573 8644TIP3 OH282505 10.656 3.662 9.227 -0.1067 -0.6299 0.2720 8644TIP3 H182506 10.670 3.601 9.155 -0.4005 1.9761 -2.1478 8644TIP3 H282507 10.656 3.606 9.306 -0.0169 -3.6416 -1.6929 8645TIP3 OH282508 5.920 11.596 9.067 -0.5782 0.4231 0.5436 8645TIP3 H182509 5.858 11.660 9.033 0.8084 2.2538 1.2956 8645TIP3 H282510 5.881 11.567 9.150 -1.9047 -0.8758 -0.4673 8646TIP3 OH282511 9.935 1.968 4.457 -0.0295 0.3587 0.8537 8646TIP3 H182512 9.873 1.907 4.497 1.5018 -0.7878 1.5638 8646TIP3 H282513 10.006 1.977 4.521 0.7941 1.2462 -0.1354 8647TIP3 OH282514 1.705 2.621 3.072 -0.2046 0.4594 0.3392 8647TIP3 H182515 1.768 2.692 3.085 -0.6783 0.8124 0.7698 8647TIP3 H282516 1.757 2.541 3.078 0.2978 0.7654 0.0812 8648TIP3 OH282517 2.380 1.704 2.837 -0.2047 -0.4090 -0.0088 8648TIP3 H182518 2.381 1.800 2.842 2.6594 -0.3168 -0.5088 8648TIP3 H282519 2.372 1.675 2.928 1.4710 0.3898 0.4325 8649TIP3 OH282520 5.838 8.492 12.369 -0.3751 -0.6761 -0.2573 8649TIP3 H182521 5.833 8.481 12.464 1.6475 -1.3299 -0.1742 8649TIP3 H282522 5.825 8.404 12.334 1.6152 -0.9760 -0.3802 8650TIP3 OH282523 2.452 2.371 12.229 0.3582 -0.5560 -0.0359 8650TIP3 H182524 2.500 2.440 12.183 -0.8203 1.5268 1.6796 8650TIP3 H282525 2.521 2.311 12.259 1.5196 0.2886 -0.8931 8651TIP3 OH282526 6.520 11.327 8.659 0.1496 0.5671 0.4709 8651TIP3 H182527 6.543 11.293 8.573 0.4523 2.3720 -0.2145 8651TIP3 H282528 6.558 11.264 8.721 0.5312 -0.3899 -0.7016 8652TIP3 OH282529 10.981 0.691 2.420 -0.0209 -0.5563 0.1173 8652TIP3 H182530 11.019 0.652 2.341 -1.5945 -1.0603 -0.4360 8652TIP3 H282531 10.886 0.680 2.409 -0.2569 -1.7627 2.6341 8653TIP3 OH282532 5.082 6.854 8.595 0.0591 0.3199 -0.2666 8653TIP3 H182533 5.106 6.816 8.511 -3.1638 -0.1651 -1.0958 8653TIP3 H282534 5.132 6.936 8.600 -0.7144 1.0986 -3.3903 8654TIP3 OH282535 8.955 3.366 12.574 0.1663 0.2465 0.2985 8654TIP3 H182536 9.050 3.377 12.567 0.5929 -0.9634 2.8794 8654TIP3 H282537 8.936 3.289 12.520 0.4337 1.1500 -1.1285 8655TIP3 OH282538 11.224 1.667 3.862 0.4077 -0.6992 -0.5050 8655TIP3 H182539 11.241 1.760 3.851 -0.3322 -0.5737 -0.6225 8655TIP3 H282540 11.198 1.658 3.954 -2.1837 -0.3432 -1.1328 8656TIP3 OH282541 11.080 9.783 0.780 -0.2006 -0.3394 0.1158 8656TIP3 H182542 11.160 9.785 0.831 -1.2946 0.9346 1.8832 8656TIP3 H282543 11.074 9.693 0.748 2.6250 -0.1294 -1.3350 8657TIP3 OH282544 8.682 8.669 10.733 -0.1893 0.6707 0.0100 8657TIP3 H182545 8.667 8.648 10.826 -3.5834 -0.1940 -0.5930 8657TIP3 H282546 8.703 8.585 10.693 2.4021 1.2163 0.0913 8658TIP3 OH282547 9.299 8.832 8.765 0.2615 -0.2596 0.1989 8658TIP3 H182548 9.275 8.905 8.822 1.5795 1.0152 -0.7880 8658TIP3 H282549 9.394 8.825 8.775 0.1992 -1.6478 0.0147 8659TIP3 OH282550 8.146 2.478 3.872 -0.2276 -0.0042 -0.5987 8659TIP3 H182551 8.101 2.562 3.865 -0.8167 -0.3008 -0.5344 8659TIP3 H282552 8.187 2.480 3.959 0.1272 0.3886 -0.7762 8660TIP3 OH282553 8.934 10.556 1.750 0.7326 -0.3134 0.2147 8660TIP3 H182554 8.910 10.637 1.705 -1.6044 0.0613 1.9557 8660TIP3 H282555 8.886 10.488 1.703 -0.3084 -0.1564 1.0302 8661TIP3 OH282556 3.814 2.192 3.810 -0.0249 0.3987 0.4994 8661TIP3 H182557 3.891 2.138 3.794 -0.8289 -0.3310 -1.0316 8661TIP3 H282558 3.743 2.129 3.826 -0.1145 1.0501 3.1948 8662TIP3 OH282559 0.705 2.225 9.982 -0.1666 0.0175 -0.3183 8662TIP3 H182560 0.655 2.231 10.063 -1.1907 -0.9189 -0.8444 8662TIP3 H282561 0.724 2.131 9.973 0.6535 0.2177 -0.7368 8663TIP3 OH282562 10.538 10.872 7.950 0.5838 -0.4576 -0.7542 8663TIP3 H182563 10.585 10.816 7.888 0.4584 -2.9246 1.2290 8663TIP3 H282564 10.567 10.842 8.036 -0.7151 1.5178 0.4415 8664TIP3 OH282565 9.502 8.233 10.483 0.2961 0.5447 -0.3776 8664TIP3 H182566 9.553 8.153 10.467 -0.3454 0.2135 -0.7938 8664TIP3 H282567 9.499 8.276 10.398 -0.3472 0.4251 -0.4176 8665TIP3 OH282568 5.036 6.367 8.162 -0.0811 -0.3252 -0.6438 8665TIP3 H182569 5.059 6.396 8.074 -2.4335 0.6515 -1.0114 8665TIP3 H282570 4.998 6.445 8.204 -0.9275 -1.3061 0.4913 8666TIP3 OH282571 2.548 10.186 3.140 0.2098 -0.1218 -0.4641 8666TIP3 H182572 2.626 10.230 3.107 0.9496 -0.3107 0.9723 8666TIP3 H282573 2.574 10.150 3.224 -1.4162 -0.2498 0.0184 8667TIP3 OH282574 2.597 1.509 1.281 0.6317 -0.0553 -0.1801 8667TIP3 H182575 2.533 1.511 1.352 -0.2013 -2.0545 -0.7757 8667TIP3 H282576 2.643 1.592 1.287 -1.5523 1.1915 0.7324 8668TIP3 OH282577 10.035 6.149 2.315 -0.2942 0.2741 -0.7266 8668TIP3 H182578 9.984 6.204 2.255 -1.5943 0.3409 0.4000 8668TIP3 H282579 9.996 6.062 2.307 -0.4979 0.2876 0.0148 8669TIP3 OH282580 9.655 6.452 1.259 -0.3722 -0.2691 0.3678 8669TIP3 H182581 9.588 6.479 1.196 0.4585 2.2083 0.4527 8669TIP3 H282582 9.731 6.429 1.205 -0.2670 0.0235 0.3911 8670TIP3 OH282583 0.166 3.430 11.968 -0.1605 0.6758 -0.1229 8670TIP3 H182584 0.103 3.489 11.926 -2.2771 -0.5152 1.2011 8670TIP3 H282585 0.183 3.362 11.903 0.5694 1.5341 -0.8486 8671TIP3 OH282586 7.015 6.139 0.007 0.4869 -0.4786 -0.3088 8671TIP3 H182587 7.013 6.044 0.009 -0.6678 -0.5446 -2.0166 8671TIP3 H282588 7.106 6.161 -0.010 0.7941 -1.2601 0.2827 8672TIP3 OH282589 0.965 8.248 0.423 0.7037 0.3835 0.0971 8672TIP3 H182590 0.959 8.342 0.403 0.0294 -0.1328 -2.5545 8672TIP3 H282591 0.995 8.245 0.514 0.2861 3.1572 0.4314 8673TIP3 OH282592 2.151 2.525 2.992 0.1853 0.2140 0.0286 8673TIP3 H182593 2.080 2.587 2.978 0.6453 0.5299 -1.0577 8673TIP3 H282594 2.231 2.577 2.981 0.5972 -0.7502 -2.1897 8674TIP3 OH282595 11.241 8.762 1.395 0.5273 -0.7492 0.1369 8674TIP3 H182596 11.224 8.766 1.489 0.9546 -2.9380 0.3536 8674TIP3 H282597 11.336 8.752 1.389 0.3666 -2.0473 -0.4448 8675TIP3 OH282598 8.538 6.976 10.063 0.4474 0.1742 -0.3390 8675TIP3 H182599 8.499 6.911 10.005 -0.4485 -0.7360 1.2033 8675TIP3 H282600 8.479 7.052 10.057 1.9525 1.2812 -2.7922 8676TIP3 OH282601 7.985 4.597 3.494 0.5259 0.1186 0.2511 8676TIP3 H182602 8.046 4.534 3.533 0.1619 0.2826 1.1102 8676TIP3 H282603 7.921 4.542 3.449 -0.0762 -0.1689 1.4131 8677TIP3 OH282604 8.762 2.892 11.532 -0.0581 0.1443 0.5863 8677TIP3 H182605 8.767 2.884 11.437 -1.1061 -0.4911 0.5796 8677TIP3 H282606 8.844 2.853 11.563 0.2276 0.2228 -0.0379 8678TIP3 OH282607 10.113 2.391 12.039 0.0474 -0.1853 -0.1359 8678TIP3 H182608 10.022 2.368 12.020 -0.5666 1.9694 -0.1035 8678TIP3 H282609 10.116 2.402 12.134 0.1398 0.4021 -0.1988 8679TIP3 OH282610 3.270 11.493 8.909 -0.0873 0.2401 0.8758 8679TIP3 H182611 3.262 11.558 8.840 -0.7854 -0.6475 0.0937 8679TIP3 H282612 3.204 11.427 8.887 0.9190 -0.9647 1.3892 8680TIP3 OH282613 3.689 6.858 12.364 0.1542 -0.3284 -0.0112 8680TIP3 H182614 3.662 6.830 12.276 1.1281 -1.5018 0.0347 8680TIP3 H282615 3.621 6.823 12.422 0.8408 -1.8345 -0.0588 8681TIP3 OH282616 3.918 7.685 2.596 0.0654 0.3831 -0.1745 8681TIP3 H182617 3.987 7.672 2.661 0.6754 0.9335 -0.6972 8681TIP3 H282618 3.837 7.689 2.647 0.2800 -1.3168 0.3570 8682TIP3 OH282619 9.491 2.285 4.090 -0.4574 0.1072 0.1006 8682TIP3 H182620 9.451 2.200 4.070 -1.0597 0.7068 -1.3682 8682TIP3 H282621 9.448 2.312 4.171 -0.0504 -1.1042 0.7540 8683TIP3 OH282622 11.635 0.856 2.859 -0.3293 0.6829 -0.6990 8683TIP3 H182623 11.633 0.910 2.938 -3.1043 2.2178 -1.6743 8683TIP3 H282624 11.691 0.905 2.798 -1.2404 1.4872 -0.9112 8684TIP3 OH282625 5.528 8.742 11.539 0.3901 -0.2204 -0.1993 8684TIP3 H182626 5.511 8.835 11.524 1.0190 -0.0888 -0.1074 8684TIP3 H282627 5.441 8.703 11.550 0.1775 0.8479 2.7166 8685TIP3 OH282628 4.844 1.865 12.238 0.1343 0.1206 -0.5384 8685TIP3 H182629 4.779 1.851 12.307 -2.2147 1.3241 -2.3620 8685TIP3 H282630 4.879 1.952 12.256 0.8736 -0.2976 0.1180 8686TIP3 OH282631 1.401 3.332 8.820 -0.6763 0.2072 -0.3373 8686TIP3 H182632 1.402 3.379 8.904 0.9142 0.9955 -0.7416 8686TIP3 H282633 1.335 3.378 8.768 -1.2454 0.0973 0.2670 8687TIP3 OH282634 9.571 5.408 2.827 -0.4889 0.1512 0.3071 8687TIP3 H182635 9.500 5.456 2.870 0.8418 1.3007 1.3058 8687TIP3 H282636 9.632 5.476 2.798 1.4050 -0.8784 1.6608 8688TIP3 OH282637 7.430 8.649 9.473 -0.0786 -0.0943 0.4708 8688TIP3 H182638 7.495 8.719 9.476 0.6865 -0.7751 0.3516 8688TIP3 H282639 7.347 8.693 9.454 0.2519 0.8492 1.1312 8689TIP3 OH282640 9.136 5.008 2.192 -0.3127 -0.4341 -0.5319 8689TIP3 H182641 9.177 5.089 2.163 1.6336 -1.0859 0.1988 8689TIP3 H282642 9.092 5.030 2.274 1.8794 -0.4653 0.7225 8690TIP3 OH282643 3.370 3.416 0.188 0.4199 -0.0984 0.5970 8690TIP3 H182644 3.278 3.399 0.209 0.1988 0.7237 0.3574 8690TIP3 H282645 3.390 3.355 0.117 0.4562 -1.1932 1.5211 8691TIP3 OH282646 6.351 4.511 12.477 -0.4066 0.4524 -0.0313 8691TIP3 H182647 6.325 4.480 12.390 -1.3190 0.5258 0.1971 8691TIP3 H282648 6.286 4.578 12.499 0.3839 1.1229 0.3068 8692TIP3 OH282649 1.233 10.739 8.975 -0.0416 0.0207 -0.1756 8692TIP3 H182650 1.301 10.760 9.038 0.9416 -1.2513 -0.7745 8692TIP3 H282651 1.277 10.686 8.908 -1.7961 -1.7945 -0.0143 8693TIP3 OH282652 7.900 0.497 8.747 0.4866 0.2326 -0.3330 8693TIP3 H182653 7.923 0.445 8.670 -1.6196 0.6987 -1.3369 8693TIP3 H282654 7.820 0.543 8.722 -0.0019 0.7607 1.9926 8694TIP3 OH282655 5.392 7.126 9.557 0.7615 0.2330 0.2092 8694TIP3 H182656 5.348 7.188 9.615 -0.1168 -0.4842 0.3146 8694TIP3 H282657 5.373 7.159 9.469 0.1928 0.0521 0.2606 8695TIP3 OH282658 10.296 10.338 12.165 -0.0576 -0.0148 0.1344 8695TIP3 H182659 10.248 10.337 12.248 2.1920 -0.6360 1.5082 8695TIP3 H282660 10.328 10.428 12.158 0.0291 -0.0477 0.1127 8696TIP3 OH282661 8.621 2.982 0.984 -0.0198 0.6594 0.2153 8696TIP3 H182662 8.625 3.066 1.031 -2.1998 0.8538 0.1838 8696TIP3 H282663 8.681 2.925 1.030 -0.1630 1.6092 1.6338 8697TIP3 OH282664 9.471 7.304 12.217 0.1760 0.4173 0.4894 8697TIP3 H182665 9.494 7.345 12.134 0.6122 -0.5070 0.1381 8697TIP3 H282666 9.387 7.261 12.200 0.3302 0.1164 0.4798 8698TIP3 OH282667 0.997 8.106 8.253 -0.6368 0.0124 0.4072 8698TIP3 H182668 0.913 8.151 8.257 -1.1225 -0.9712 1.8545 8698TIP3 H282669 1.002 8.072 8.164 -0.9805 1.5094 -0.2223 8699TIP3 OH282670 8.846 4.013 9.906 0.2635 0.2374 -0.9422 8699TIP3 H182671 8.813 4.003 9.816 0.6255 -0.2681 -1.0264 8699TIP3 H282672 8.917 3.949 9.912 0.0396 0.0544 -0.1930 8700TIP3 OH282673 1.598 10.179 3.705 -0.2005 -0.7561 -0.3795 8700TIP3 H182674 1.548 10.101 3.730 -2.1113 0.0775 -1.3186 8700TIP3 H282675 1.616 10.166 3.612 0.0015 -0.3608 -0.3966 8701TIP3 OH282676 1.082 8.695 10.357 0.2631 0.1187 -0.7321 8701TIP3 H182677 1.010 8.757 10.346 1.1594 1.1558 -0.8607 8701TIP3 H282678 1.052 8.615 10.313 -0.8952 0.4553 -0.5791 8702TIP3 OH282679 6.510 4.159 12.421 -0.3367 0.2393 -0.1981 8702TIP3 H182680 6.421 4.141 12.391 -0.3790 1.0039 -0.5555 8702TIP3 H282681 6.498 4.214 12.499 -0.1741 1.0218 -0.7146 8703TIP3 OH282682 10.358 2.758 1.957 -0.7247 -0.0848 0.4796 8703TIP3 H182683 10.305 2.707 2.018 -1.9991 0.7528 0.1254 8703TIP3 H282684 10.391 2.695 1.894 -3.8582 -0.3401 -1.1031 8704TIP3 OH282685 0.171 4.568 1.891 -0.0215 0.5777 -0.2999 8704TIP3 H182686 0.126 4.651 1.876 -2.6877 -0.4727 1.2852 8704TIP3 H282687 0.110 4.501 1.860 0.5182 -0.9260 1.7023 8705TIP3 OH282688 9.284 9.914 11.329 -0.7390 -0.0504 0.5952 8705TIP3 H182689 9.379 9.911 11.327 -0.6926 1.2965 -1.2032 8705TIP3 H282690 9.264 9.986 11.388 -0.7045 -0.7362 1.4817 8706TIP3 OH282691 0.448 3.894 9.170 0.0187 -0.3394 0.7215 8706TIP3 H182692 0.495 3.898 9.254 0.3085 -1.9798 0.6823 8706TIP3 H282693 0.442 3.800 9.151 0.5742 0.0108 -1.4497 8707TIP3 OH282694 10.763 6.962 1.831 0.6390 0.2146 -0.5516 8707TIP3 H182695 10.725 6.877 1.810 1.7105 -0.1775 -0.9751 8707TIP3 H282696 10.703 7.026 1.793 -0.9665 -0.2614 1.0186 8708TIP3 OH282697 10.868 5.101 10.500 0.3332 -0.5158 0.2629 8708TIP3 H182698 10.916 5.131 10.577 0.4851 0.6230 -0.2394 8708TIP3 H282699 10.907 5.017 10.478 0.5129 -0.6938 1.2256 8709TIP3 OH282700 6.953 5.495 10.780 0.0277 0.0857 -0.1063 8709TIP3 H182701 6.864 5.518 10.754 -0.6669 -2.0478 0.1643 8709TIP3 H282702 7.008 5.533 10.713 -1.3830 -1.4099 -2.2362 8710TIP3 OH282703 5.745 8.034 8.224 -0.3742 0.6070 -0.1748 8710TIP3 H182704 5.720 8.121 8.195 -0.5628 0.7377 0.3601 8710TIP3 H282705 5.840 8.032 8.217 -0.5256 -0.2729 -3.2816 8711TIP3 OH282706 3.200 4.148 4.094 -0.4402 0.3917 0.0635 8711TIP3 H182707 3.284 4.180 4.128 0.1201 -0.8274 -0.1229 8711TIP3 H282708 3.194 4.185 4.006 0.4590 -0.4180 -0.3595 8712TIP3 OH282709 6.352 4.508 8.221 0.0001 -0.0329 -0.2888 8712TIP3 H182710 6.390 4.424 8.247 1.4899 1.3010 2.2447 8712TIP3 H282711 6.261 4.488 8.199 0.4407 -2.3543 -0.2713 8713TIP3 OH282712 6.883 4.085 9.355 0.0005 -0.0838 0.0971 8713TIP3 H182713 6.970 4.097 9.318 -0.0611 -0.8415 -0.3309 8713TIP3 H282714 6.853 4.001 9.318 -0.8162 0.0603 0.4073 8714TIP3 OH282715 3.195 8.098 12.455 0.2874 0.2039 -0.2202 8714TIP3 H182716 3.197 8.091 12.360 -0.0674 -1.5360 -0.1337 8714TIP3 H282717 3.132 8.168 12.473 -0.0653 0.1611 -1.2566 8715TIP3 OH282718 5.801 1.765 1.361 0.1101 0.2235 0.5538 8715TIP3 H182719 5.795 1.860 1.351 -0.9502 0.2082 0.9380 8715TIP3 H282720 5.894 1.748 1.379 0.3017 1.1839 0.5030 8716TIP3 OH282721 10.599 0.759 10.038 -0.0482 -0.3563 -0.0059 8716TIP3 H182722 10.585 0.844 10.080 -0.0215 -0.1833 -0.3392 8716TIP3 H282723 10.673 0.721 10.086 0.3226 0.0656 -0.2268 8717TIP3 OH282724 3.935 9.509 2.573 -0.0452 -0.4760 0.0690 8717TIP3 H182725 4.010 9.453 2.594 0.0230 -0.2846 0.3401 8717TIP3 H282726 3.861 9.468 2.618 0.3961 0.8560 2.1514 8718TIP3 OH282727 0.173 6.433 2.353 0.1065 0.1609 0.9284 8718TIP3 H182728 0.265 6.418 2.329 0.2338 1.6217 0.3810 8718TIP3 H282729 0.125 6.365 2.305 0.9015 -0.6919 1.3101 8719TIP3 OH282730 4.798 6.973 12.182 0.0260 0.1761 0.1572 8719TIP3 H182731 4.744 7.007 12.110 -0.2109 -0.7709 -0.1303 8719TIP3 H282732 4.824 7.051 12.231 1.6846 1.0786 -1.9628 8720TIP3 OH282733 10.934 0.561 4.335 -0.6006 0.0858 -0.3779 8720TIP3 H182734 10.886 0.524 4.409 -2.2929 -1.7930 -2.2575 8720TIP3 H282735 11.026 0.548 4.356 -1.0177 0.0085 1.5438 8721TIP3 OH282736 11.831 8.578 2.313 -0.0261 -0.1723 0.6843 8721TIP3 H182737 11.737 8.574 2.297 0.0955 -0.2845 -0.0028 8721TIP3 H282738 11.842 8.653 2.372 -0.5559 -0.2391 0.8759 8722TIP3 OH282739 1.727 4.999 2.047 0.0338 -0.5373 -0.0283 8722TIP3 H182740 1.682 4.992 1.963 -0.9875 -0.2057 0.4708 8722TIP3 H282741 1.724 5.093 2.067 -0.1452 -0.6722 0.5933 8723TIP3 OH282742 9.718 7.062 3.454 0.0978 0.3107 -0.1465 8723TIP3 H182743 9.797 7.032 3.409 -1.2744 -1.7634 -1.3080 8723TIP3 H282744 9.670 7.110 3.387 -0.7624 -0.5767 -0.1797 8724TIP3 OH282745 1.545 2.819 1.643 0.4801 0.3405 0.3472 8724TIP3 H182746 1.554 2.730 1.677 -0.2065 -0.1282 -0.6452 8724TIP3 H282747 1.575 2.876 1.715 1.2507 -0.6936 0.8625 8725TIP3 OH282748 9.935 2.957 12.838 0.1748 0.3182 -0.2284 8725TIP3 H182749 9.855 2.908 12.854 0.7829 -0.1699 1.6253 8725TIP3 H282750 9.994 2.929 12.908 1.7298 1.1617 -1.1527 8726TIP3 OH282751 6.000 7.471 3.125 0.3636 0.5053 -0.3449 8726TIP3 H182752 5.910 7.481 3.094 0.3495 0.0598 -0.4597 8726TIP3 H282753 6.053 7.478 3.046 0.6265 3.0947 -0.0061 8727TIP3 OH282754 4.122 4.227 1.094 -0.5242 0.2359 0.0916 8727TIP3 H182755 4.157 4.286 1.028 -0.5544 -0.0282 -0.1641 8727TIP3 H282756 4.029 4.250 1.099 -0.4263 0.5717 0.3805 8728TIP3 OH282757 7.432 9.098 1.195 -0.2928 0.4049 -0.5396 8728TIP3 H182758 7.380 9.117 1.273 0.0285 -0.7826 -0.0259 8728TIP3 H282759 7.432 9.002 1.188 -2.1068 0.4756 -3.1875 8729TIP3 OH282760 0.989 10.339 10.271 -0.2032 0.3606 0.3907 8729TIP3 H182761 1.066 10.281 10.268 -0.6182 -0.3208 1.8565 8729TIP3 H282762 0.998 10.386 10.354 -1.3864 0.2361 0.6028 8730TIP3 OH282763 7.840 1.952 0.279 0.5482 0.0639 -0.3296 8730TIP3 H182764 7.893 2.005 0.338 0.8565 -1.4797 0.8400 8730TIP3 H282765 7.772 2.012 0.247 1.3377 1.3394 0.3217 8731TIP3 OH282766 5.593 0.836 12.875 0.0475 0.0261 0.0804 8731TIP3 H182767 5.534 0.832 12.951 0.0892 1.1825 0.1882 8731TIP3 H282768 5.536 0.820 12.800 -0.5443 1.6957 0.1344 8732TIP3 OH282769 6.777 8.999 12.821 0.3232 0.1411 0.2403 8732TIP3 H182770 6.738 9.037 12.900 -0.6065 0.4998 -0.3627 8732TIP3 H282771 6.851 9.056 12.800 0.2163 0.3862 0.5251 8733TIP3 OH282772 9.846 1.715 12.506 0.0126 0.3599 0.0860 8733TIP3 H182773 9.936 1.683 12.513 0.0171 0.4621 0.5324 8733TIP3 H282774 9.831 1.763 12.587 -1.7531 -2.9813 1.9967 8734TIP3 OH282775 7.029 8.378 1.657 0.2993 0.1827 -0.7738 8734TIP3 H182776 7.081 8.300 1.641 1.7988 1.1434 -0.7405 8734TIP3 H282777 6.980 8.358 1.737 0.9673 -0.5755 -0.5437 8735TIP3 OH282778 8.311 1.787 1.088 0.2580 0.0902 -0.1705 8735TIP3 H182779 8.255 1.788 1.011 0.3015 2.9077 -0.2568 8735TIP3 H282780 8.256 1.753 1.158 -0.5152 -0.2538 -0.9351 8736TIP3 OH282781 7.986 0.802 11.256 0.3154 -0.2681 -0.4137 8736TIP3 H182782 8.012 0.829 11.344 0.4343 -1.0321 -0.2116 8736TIP3 H282783 8.068 0.779 11.213 0.1480 -1.0894 -0.3110 8737TIP3 OH282784 6.279 8.768 10.506 0.7170 -0.0754 0.2228 8737TIP3 H182785 6.224 8.847 10.511 1.5102 0.4124 1.7795 8737TIP3 H282786 6.217 8.696 10.518 -0.2665 0.1447 -2.7365 8738TIP3 OH282787 7.994 2.606 0.162 -0.2398 0.1982 0.5566 8738TIP3 H182788 7.964 2.630 0.250 -2.6903 -2.0478 0.4535 8738TIP3 H282789 8.001 2.690 0.116 -1.7149 1.2295 2.0713 8739TIP3 OH282790 9.002 10.854 1.733 -0.3338 0.5542 -0.4700 8739TIP3 H182791 8.923 10.862 1.786 -0.5454 -1.0553 -0.4782 8739TIP3 H282792 8.972 10.816 1.650 0.7441 -3.7620 0.8155 8740TIP3 OH282793 7.764 8.334 10.324 -0.0485 0.2062 -0.1196 8740TIP3 H182794 7.745 8.420 10.288 -0.7261 -0.0189 -0.3244 8740TIP3 H282795 7.799 8.351 10.411 2.1579 0.7843 -1.0720 8741TIP3 OH282796 3.445 6.546 1.996 -0.2543 0.1460 0.2334 8741TIP3 H182797 3.376 6.598 1.955 0.5528 -0.6103 -2.2979 8741TIP3 H282798 3.406 6.460 2.009 -0.2394 0.1370 0.2182 8742TIP3 OH282799 7.266 9.279 2.954 0.1859 -0.0360 -0.0501 8742TIP3 H182800 7.291 9.365 2.988 -1.5896 0.5045 -0.0082 8742TIP3 H282801 7.178 9.291 2.920 -1.2100 -2.4037 2.2953 8743TIP3 OH282802 8.054 0.472 1.892 0.7785 -0.5973 0.3522 8743TIP3 H182803 7.990 0.498 1.826 -1.6734 -0.7492 2.4858 8743TIP3 H282804 8.003 0.467 1.973 3.5352 -0.7804 2.2030 8744TIP3 OH282805 9.407 9.207 9.691 0.0532 0.3560 0.0500 8744TIP3 H182806 9.368 9.179 9.608 -2.0442 1.0046 0.7425 8744TIP3 H282807 9.469 9.138 9.712 0.8503 0.3074 -2.1649 8745TIP3 OH282808 3.427 0.461 1.014 -0.3055 0.0681 -0.3175 8745TIP3 H182809 3.358 0.441 0.950 0.2092 1.3090 -1.3153 8745TIP3 H282810 3.508 0.435 0.971 -0.0738 -0.5952 0.5050 8746TIP3 OH282811 8.754 11.387 3.680 -0.2291 0.4581 -0.2640 8746TIP3 H182812 8.676 11.360 3.729 -0.2353 1.6714 0.4378 8746TIP3 H282813 8.721 11.447 3.614 -0.0627 -0.2378 -0.9999 8747TIP3 OH282814 9.457 6.976 0.494 -0.3788 0.1212 0.0433 8747TIP3 H182815 9.445 7.042 0.562 -0.5487 -0.4662 0.5965 8747TIP3 H282816 9.520 6.914 0.532 -0.0266 0.0972 -0.5665 8748TIP3 OH282817 9.119 11.694 1.815 -0.1580 -0.0201 -0.1177 8748TIP3 H182818 9.118 11.661 1.726 0.6580 -1.2702 0.3082 8748TIP3 H282819 9.057 11.639 1.862 1.7295 -1.5219 0.7579 8749TIP3 OH282820 8.530 8.277 2.429 0.0270 -0.1844 0.2386 8749TIP3 H182821 8.543 8.190 2.468 -0.1116 -0.6510 -0.7248 8749TIP3 H282822 8.619 8.309 2.413 0.0751 -0.6016 -0.3645 8750TIP3 OH282823 1.856 10.501 9.876 -0.2135 -1.0300 -0.4948 8750TIP3 H182824 1.818 10.519 9.789 -0.7580 0.2538 -0.0205 8750TIP3 H282825 1.830 10.412 9.896 -1.0931 -0.9343 -1.1605 8751TIP3 OH282826 7.660 7.629 9.956 0.1391 -0.3903 -0.0882 8751TIP3 H182827 7.706 7.550 9.927 -1.4239 -0.8196 -1.5714 8751TIP3 H282828 7.729 7.685 9.992 1.4933 -1.8223 -0.3302 8752TIP3 OH282829 10.435 5.046 3.346 0.6227 -0.7967 -0.6833 8752TIP3 H182830 10.348 5.006 3.354 0.3991 -0.2406 -0.2898 8752TIP3 H282831 10.482 5.018 3.426 0.3179 0.0711 -0.1898 8753TIP3 OH282832 5.278 6.703 3.208 -0.2722 -0.0646 0.2347 8753TIP3 H182833 5.213 6.760 3.167 -0.6609 -0.0351 0.8800 8753TIP3 H282834 5.349 6.763 3.234 0.3687 -0.1906 -1.1165 8754TIP3 OH282835 9.309 8.916 10.479 -0.4440 0.3048 0.5112 8754TIP3 H182836 9.369 8.928 10.406 -0.0900 0.2150 0.7796 8754TIP3 H282837 9.227 8.958 10.452 0.0214 1.2183 0.4919 8755TIP3 OH282838 7.076 2.680 12.789 -0.6830 0.4251 0.1567 8755TIP3 H182839 7.120 2.756 12.827 2.0848 -0.1869 -1.5253 8755TIP3 H282840 7.126 2.605 12.820 -1.0751 -0.3917 -1.0961 8756TIP3 OH282841 2.733 9.814 3.465 0.1407 -0.2021 -0.0388 8756TIP3 H182842 2.789 9.847 3.395 0.9725 -1.2536 0.0985 8756TIP3 H282843 2.783 9.827 3.545 -0.8614 1.1115 0.4046 8757TIP3 OH282844 4.784 11.775 2.454 0.7552 -0.5714 -0.1919 8757TIP3 H182845 4.875 11.789 2.430 0.9803 1.3526 1.4575 8757TIP3 H282846 4.783 11.786 2.550 -1.2011 -0.5687 -0.1756 8758TIP3 OH282847 0.997 4.226 9.904 0.8269 -0.5621 0.2527 8758TIP3 H182848 1.035 4.139 9.914 1.4583 -0.2945 0.1746 8758TIP3 H282849 1.069 4.287 9.919 0.8143 -0.0630 -1.5154 8759TIP3 OH282850 4.290 8.569 3.880 0.6575 0.0430 0.1185 8759TIP3 H182851 4.317 8.483 3.911 0.8531 0.5820 1.5491 8759TIP3 H282852 4.250 8.610 3.957 1.0538 1.4275 -0.3811 8760TIP3 OH282853 4.540 3.099 8.858 -0.4838 -0.4723 -0.1967 8760TIP3 H182854 4.493 3.130 8.781 -1.2410 -0.0143 0.4322 8760TIP3 H282855 4.613 3.048 8.823 -0.1691 0.6502 -1.2163 8761TIP3 OH282856 0.254 6.296 9.956 -0.3704 -0.3443 -0.3415 8761TIP3 H182857 0.280 6.381 9.992 -1.8319 -0.6840 1.6660 8761TIP3 H282858 0.164 6.309 9.926 -0.9245 -1.3849 0.8046 8762TIP3 OH282859 2.849 11.884 10.438 0.0965 0.9480 -0.3634 8762TIP3 H182860 2.771 11.845 10.478 0.9976 2.1507 2.9831 8762TIP3 H282861 2.887 11.815 10.385 -0.8436 -1.1903 1.5734 8763TIP3 OH282862 0.682 9.972 9.085 -0.5197 0.2435 -0.9216 8763TIP3 H182863 0.701 9.899 9.144 -0.2178 0.3792 -0.8494 8763TIP3 H282864 0.616 10.024 9.132 -0.0596 0.5155 -0.5676 8764TIP3 OH282865 7.256 7.328 8.523 0.1115 0.3216 -0.4237 8764TIP3 H182866 7.221 7.417 8.526 -3.2306 -0.7676 -1.3364 8764TIP3 H282867 7.292 7.320 8.435 0.6878 0.8399 -0.2405 8765TIP3 OH282868 7.118 9.707 11.368 -0.3109 0.5621 -0.0657 8765TIP3 H182869 7.027 9.734 11.358 -0.3973 0.2106 -0.2495 8765TIP3 H282870 7.115 9.636 11.432 -0.2802 -0.0543 -0.7357 8766TIP3 OH282871 10.255 3.521 12.707 -0.4251 -0.4985 -0.5053 8766TIP3 H182872 10.237 3.433 12.740 -0.9911 -0.2329 -0.0686 8766TIP3 H282873 10.186 3.575 12.746 0.4141 0.2902 -0.0856 8767TIP3 OH282874 4.753 4.668 11.361 -0.6584 0.3090 0.6391 8767TIP3 H182875 4.798 4.721 11.295 -0.2697 2.0026 2.1952 8767TIP3 H282876 4.738 4.584 11.318 -0.3566 1.3220 -1.5710 8768TIP3 OH282877 5.273 9.428 1.343 -0.1272 -0.7790 -0.1642 8768TIP3 H182878 5.283 9.397 1.253 -0.0603 -0.1045 -0.3922 8768TIP3 H282879 5.203 9.493 1.338 -0.0684 -0.6838 0.2548 8769TIP3 OH282880 8.106 9.966 2.779 0.3119 -0.1046 0.1579 8769TIP3 H182881 8.025 9.915 2.790 0.2004 -0.2760 -1.2650 8769TIP3 H282882 8.148 9.926 2.703 1.0024 0.9431 -0.0145 8770TIP3 OH282883 1.211 10.951 11.570 -0.4458 -0.3160 0.0987 8770TIP3 H182884 1.172 10.912 11.648 0.7748 -0.3165 0.7222 8770TIP3 H282885 1.299 10.915 11.566 -0.0455 0.6897 -0.5484 8771TIP3 OH282886 11.043 8.604 3.582 0.1986 -0.3200 0.1735 8771TIP3 H182887 11.137 8.597 3.597 0.1893 0.3510 0.6156 8771TIP3 H282888 11.035 8.658 3.503 0.1826 -0.0991 0.3249 8772TIP3 OH282889 6.643 6.337 2.871 0.2939 0.4096 0.0121 8772TIP3 H182890 6.597 6.279 2.931 3.1884 -0.9236 1.0981 8772TIP3 H282891 6.652 6.420 2.918 -0.1609 0.3828 0.1480 8773TIP3 OH282892 8.694 1.456 10.726 0.4574 -0.1322 -0.0866 8773TIP3 H182893 8.683 1.361 10.722 -0.1061 -0.0434 -1.4776 8773TIP3 H282894 8.671 1.486 10.638 2.5515 1.1035 -0.2672 8774TIP3 OH282895 8.108 4.059 11.274 0.3270 -0.0290 -0.3307 8774TIP3 H182896 8.171 4.064 11.346 0.5538 4.5267 -0.5789 8774TIP3 H282897 8.023 4.045 11.317 0.5969 1.6089 0.8315 8775TIP3 OH282898 8.818 9.606 7.930 -0.3936 0.4171 0.0336 8775TIP3 H182899 8.870 9.579 8.006 -1.1841 0.6572 0.6683 8775TIP3 H282900 8.869 9.676 7.890 0.5322 -0.3991 -0.2710 8776TIP3 OH282901 3.466 8.567 12.384 0.2943 0.0424 -0.3360 8776TIP3 H182902 3.425 8.554 12.298 -0.1669 0.4637 -0.1862 8776TIP3 H282903 3.396 8.606 12.438 0.7602 0.3464 0.0541 8777TIP3 OH282904 7.713 1.064 4.277 0.0653 0.3282 0.1426 8777TIP3 H182905 7.717 1.146 4.325 3.2420 0.5965 -0.3804 8777TIP3 H282906 7.762 1.002 4.331 -1.6919 -1.1060 0.1935 8778TIP3 OH282907 5.173 3.226 12.145 -0.1171 -0.5076 0.3241 8778TIP3 H182908 5.223 3.295 12.188 -1.9262 0.8209 0.4309 8778TIP3 H282909 5.211 3.221 12.057 1.1481 -0.6106 0.8523 8779TIP3 OH282910 9.343 1.605 12.889 -0.5168 0.2008 -0.4013 8779TIP3 H182911 9.432 1.587 12.919 -0.3024 -0.6045 -1.4357 8779TIP3 H282912 9.312 1.520 12.857 -2.1723 0.1451 1.2162 8780TIP3 OH282913 5.095 0.767 8.952 -0.1159 -0.0030 0.3839 8780TIP3 H182914 5.116 0.859 8.933 -2.4271 0.2279 -1.3867 8780TIP3 H282915 5.011 0.770 8.996 -1.5126 -1.3263 -1.9789 8781TIP3 OH282916 5.912 7.162 9.619 -0.1521 0.0115 -0.0041 8781TIP3 H182917 5.896 7.068 9.626 -1.7623 0.3935 4.5507 8781TIP3 H282918 5.841 7.194 9.563 -0.0937 -1.3217 -0.8879 8782TIP3 OH282919 5.072 7.990 9.140 0.2082 0.3461 0.0881 8782TIP3 H182920 5.002 7.925 9.130 3.3256 -3.1515 -1.1550 8782TIP3 H282921 5.053 8.033 9.224 -1.9362 -2.3254 1.1137 8783TIP3 OH282922 9.203 3.118 12.746 -0.6848 0.0003 0.1631 8783TIP3 H182923 9.158 3.191 12.788 0.2018 2.5682 -2.9124 8783TIP3 H282924 9.139 3.047 12.746 -2.1180 1.1968 2.0282 8784TIP3 OH282925 5.859 0.040 10.268 0.2674 0.1407 -0.3484 8784TIP3 H182926 5.765 0.045 10.253 -0.0159 -0.8329 0.9354 8784TIP3 H282927 5.888 0.131 10.271 -0.9692 0.5252 1.1042 8785TIP3 OH282928 0.611 0.413 9.003 0.8209 -0.2137 -0.3639 8785TIP3 H182929 0.673 0.456 9.061 0.5975 -1.8570 1.1872 8785TIP3 H282930 0.526 0.453 9.024 0.9780 0.3181 -0.7302 8786TIP3 OH282931 3.518 0.993 2.203 0.2540 0.4176 0.2428 8786TIP3 H182932 3.445 0.983 2.264 -0.5062 -1.2911 -0.8613 8786TIP3 H282933 3.500 1.075 2.156 -0.4220 0.5158 0.6688 8787TIP3 OH282934 6.208 7.010 12.615 -0.3640 0.1932 0.1237 8787TIP3 H182935 6.233 7.098 12.643 -0.8339 0.9258 -1.6278 8787TIP3 H282936 6.160 7.023 12.533 -0.6317 -1.6844 -0.0735 8788TIP3 OH282937 5.564 4.341 12.749 0.2723 -0.2819 -0.5984 8788TIP3 H182938 5.528 4.268 12.699 -1.2396 -1.9425 2.6109 8788TIP3 H282939 5.646 4.308 12.786 0.2852 0.1377 -0.2365 8789TIP3 OH282940 2.327 0.859 9.932 -0.0723 -0.4294 -0.2033 8789TIP3 H182941 2.416 0.881 9.961 -0.5392 -0.5120 1.3626 8789TIP3 H282942 2.312 0.917 9.857 0.8829 0.4245 0.2327 8790TIP3 OH282943 6.639 2.653 12.371 -0.5354 -0.1652 -0.3747 8790TIP3 H182944 6.670 2.743 12.357 -0.0130 -0.3776 -0.5807 8790TIP3 H282945 6.710 2.610 12.420 -1.3751 -0.0749 0.9762 8791TIP3 OH282946 2.253 5.657 0.826 0.7164 -0.4007 -0.4999 8791TIP3 H182947 2.320 5.633 0.762 1.2462 1.5133 -0.7167 8791TIP3 H282948 2.215 5.738 0.793 -2.5540 -1.9376 -0.9746 8792TIP3 OH282949 2.570 5.404 0.851 -0.2452 -0.8235 -0.7692 8792TIP3 H182950 2.608 5.492 0.850 -3.1466 0.5500 -3.3703 8792TIP3 H282951 2.620 5.356 0.785 1.2362 -1.1692 0.5394 8793TIP3 OH282952 2.880 0.199 12.027 0.3106 -0.4411 0.0469 8793TIP3 H182953 2.895 0.290 12.052 1.6652 -0.7787 0.5536 8793TIP3 H282954 2.967 0.158 12.031 -0.3828 -1.9481 0.5726 8794TIP3 OH282955 7.282 2.671 0.816 -0.3565 0.2488 0.2182 8794TIP3 H182956 7.321 2.598 0.768 -1.2103 -1.0161 1.3500 8794TIP3 H282957 7.292 2.746 0.758 -0.4733 -0.9893 -1.5083 8795TIP3 OH282958 11.440 1.650 0.559 0.2073 0.0027 0.3622 8795TIP3 H182959 11.477 1.645 0.647 1.6443 0.8148 -0.1746 8795TIP3 H282960 11.496 1.594 0.506 -0.1143 0.2126 -0.2077 8796TIP3 OH282961 3.665 6.983 3.735 -0.0117 -0.2061 0.6644 8796TIP3 H182962 3.752 7.006 3.769 0.7240 -1.7981 -0.0795 8796TIP3 H282963 3.645 6.898 3.775 -1.9059 0.7621 1.9704 8797TIP3 OH282964 4.060 7.334 8.952 0.7822 -0.4369 0.0140 8797TIP3 H182965 4.063 7.424 8.983 0.5721 -0.0969 -0.9007 8797TIP3 H282966 4.137 7.292 8.990 0.9352 0.1598 0.3664 8798TIP3 OH282967 2.304 10.507 12.845 -0.7419 0.2846 0.2508 8798TIP3 H182968 2.396 10.520 12.866 -0.9259 0.8388 0.7559 8798TIP3 H282969 2.257 10.565 12.905 -1.3762 0.6868 -0.6067 8799TIP3 OH282970 9.542 5.096 1.135 -0.5967 -0.6761 0.0943 8799TIP3 H182971 9.611 5.147 1.092 -0.3057 -1.8969 -0.9479 8799TIP3 H282972 9.529 5.139 1.220 0.1231 0.6882 -0.4571 8800TIP3 OH282973 5.746 11.239 1.144 0.7328 0.3050 0.5262 8800TIP3 H182974 5.837 11.251 1.168 0.5977 -0.5106 1.5111 8800TIP3 H282975 5.738 11.279 1.057 2.2466 -0.4795 -0.0019 8801TIP3 OH282976 7.603 2.366 11.240 -0.0111 0.2533 0.0715 8801TIP3 H182977 7.600 2.443 11.296 0.1612 -0.9740 1.8672 8801TIP3 H282978 7.511 2.339 11.232 -0.2575 1.5168 -1.9093 8802TIP3 OH282979 6.471 3.208 9.504 -0.6143 -0.0465 0.2831 8802TIP3 H182980 6.471 3.291 9.553 0.4694 1.0099 -1.4191 8802TIP3 H282981 6.548 3.214 9.447 -0.8447 -2.0004 -0.2939 8803TIP3 OH282982 6.179 5.120 11.527 -0.1866 -0.6249 0.6430 8803TIP3 H182983 6.273 5.102 11.524 -0.2349 -0.7334 -0.7248 8803TIP3 H282984 6.169 5.207 11.486 -0.7177 -0.8142 0.3534 8804TIP3 OH282985 2.681 3.846 12.865 0.7030 -0.2450 0.2761 8804TIP3 H182986 2.759 3.837 12.810 1.4991 2.7650 0.7407 8804TIP3 H282987 2.715 3.877 12.949 -0.9619 1.0172 0.5306 8805TIP3 OH282988 11.443 1.364 4.167 0.0236 0.3590 -0.3016 8805TIP3 H182989 11.503 1.372 4.094 -1.2058 0.1131 -1.3758 8805TIP3 H282990 11.493 1.393 4.243 0.8481 2.1645 -1.4793 8806TIP3 OH282991 5.588 9.500 12.188 0.4065 0.3724 -0.2206 8806TIP3 H182992 5.542 9.546 12.258 -2.3725 0.2950 -1.8462 8806TIP3 H282993 5.579 9.407 12.210 1.8211 0.3911 0.5829 8807TIP3 OH282994 4.246 8.729 1.879 -0.2419 -0.1734 -0.3218 8807TIP3 H182995 4.319 8.791 1.872 -1.2361 0.8769 -2.4056 8807TIP3 H282996 4.274 8.653 1.827 -0.6202 0.2392 -1.1409 8808TIP3 OH282997 3.232 0.992 3.427 0.0665 -0.0420 -0.0176 8808TIP3 H182998 3.291 0.933 3.473 0.7006 -1.0952 -2.0492 8808TIP3 H282999 3.145 0.954 3.439 0.3226 -0.7298 -0.3010 8809TIP3 OH283000 8.183 8.683 9.866 0.1051 0.6088 0.2793 8809TIP3 H183001 8.089 8.694 9.848 0.2795 -0.1979 -1.3484 8809TIP3 H283002 8.187 8.604 9.920 -0.1297 0.3900 -0.0162 8810TIP3 OH283003 9.012 3.582 10.723 -0.1485 -0.0803 0.2511 8810TIP3 H183004 8.958 3.524 10.670 -0.3476 -0.0918 0.4648 8810TIP3 H283005 9.090 3.530 10.743 -0.0379 -0.0477 -0.0918 8811TIP3 OH283006 8.865 10.794 8.650 0.1922 -0.4745 0.4109 8811TIP3 H183007 8.811 10.718 8.627 -0.0501 -0.0357 -0.4961 8811TIP3 H283008 8.921 10.808 8.573 0.0537 0.4207 0.4633 8812TIP3 OH283009 7.211 0.400 11.912 0.6733 0.3352 -0.0464 8812TIP3 H183010 7.211 0.485 11.869 -1.5557 0.3726 -0.0802 8812TIP3 H283011 7.118 0.379 11.925 1.0224 -2.9944 -1.8109 8813TIP3 OH283012 11.807 5.022 0.959 -0.1796 -0.1156 -0.0474 8813TIP3 H183013 11.847 5.012 1.046 -0.9575 1.5187 0.5478 8813TIP3 H283014 11.714 5.034 0.977 -0.1514 1.8272 -0.9445 8814TIP3 OH283015 1.679 5.775 10.103 0.6439 -0.0871 0.1921 8814TIP3 H183016 1.754 5.724 10.071 0.0820 -0.4208 -0.6170 8814TIP3 H283017 1.719 5.851 10.146 1.4776 -0.9231 0.9483 8815TIP3 OH283018 10.616 1.851 3.238 0.4556 0.3545 0.3848 8815TIP3 H183019 10.646 1.915 3.302 -1.3832 0.4947 1.1925 8815TIP3 H283020 10.577 1.781 3.292 0.8935 -0.6142 -0.5296 8816TIP3 OH283021 4.571 7.525 3.589 -0.0109 -0.4849 -0.1911 8816TIP3 H183022 4.661 7.497 3.599 0.0988 0.0857 0.5972 8816TIP3 H283023 4.553 7.576 3.668 -1.1921 -1.0371 -0.0738 8817TIP3 OH283024 5.154 11.213 8.585 0.3518 0.1086 -0.8074 8817TIP3 H183025 5.064 11.179 8.585 -0.3275 1.8031 -1.4114 8817TIP3 H283026 5.201 11.157 8.523 -0.5345 -0.2103 -1.2053 8818TIP3 OH283027 9.064 7.080 2.213 -0.4149 -0.0716 0.1204 8818TIP3 H183028 9.010 7.008 2.182 -1.0150 0.3580 0.1443 8818TIP3 H283029 9.072 7.138 2.137 -0.4365 0.1282 0.2689 8819TIP3 OH283030 1.733 0.347 8.553 0.2762 -0.1085 0.4665 8819TIP3 H183031 1.709 0.259 8.524 1.4024 -0.3643 0.2735 8819TIP3 H283032 1.741 0.339 8.648 2.1093 -0.6778 0.2973 8820TIP3 OH283033 3.681 7.631 2.288 1.0926 0.0219 -0.3771 8820TIP3 H183034 3.642 7.555 2.244 -0.6740 -0.2446 1.4863 8820TIP3 H283035 3.752 7.594 2.341 1.3290 -0.0803 -0.7639 8821TIP3 OH283036 5.142 6.207 0.358 -0.2329 -0.2609 -0.0350 8821TIP3 H183037 5.046 6.205 0.356 -0.4385 0.3409 3.5110 8821TIP3 H283038 5.168 6.124 0.318 -2.1751 -0.3783 -1.2260 8822TIP3 OH283039 11.505 9.961 12.673 -0.1058 -0.3907 0.4720 8822TIP3 H183040 11.515 9.902 12.747 1.9021 -0.1225 0.4808 8822TIP3 H283041 11.486 9.904 12.599 -1.3886 -0.7217 1.0328 8823TIP3 OH283042 2.242 6.905 2.560 0.3774 -0.1246 0.1973 8823TIP3 H183043 2.152 6.899 2.527 0.4963 -0.1025 -0.1350 8823TIP3 H283044 2.234 6.947 2.646 -0.4098 -3.7385 2.1245 8824TIP3 OH283045 5.128 8.478 3.277 -0.2870 0.0910 0.1272 8824TIP3 H183046 5.070 8.440 3.343 0.0959 1.4419 1.2896 8824TIP3 H283047 5.185 8.405 3.251 -1.9437 -1.0567 -0.4756 8825TIP3 OH283048 9.061 6.795 3.932 -0.4471 0.7823 -0.0152 8825TIP3 H183049 9.111 6.875 3.916 -0.8518 0.8597 -0.9545 8825TIP3 H283050 9.090 6.766 4.019 0.9520 1.0205 -0.3765 8826TIP3 OH283051 8.369 6.390 10.832 0.2077 0.2722 0.0073 8826TIP3 H183052 8.417 6.463 10.792 1.4596 0.4749 1.7448 8826TIP3 H283053 8.319 6.431 10.903 -1.5281 -0.1462 -0.9265 8827TIP3 OH283054 5.260 4.322 8.680 0.3657 -0.1935 0.3350 8827TIP3 H183055 5.292 4.376 8.608 -0.7635 -0.3637 -0.3257 8827TIP3 H283056 5.235 4.239 8.639 -0.3439 -0.2756 0.9007 8828TIP3 OH283057 7.361 1.124 11.933 -0.6840 -0.5110 0.7129 8828TIP3 H183058 7.276 1.168 11.926 -1.0737 -1.5152 -1.5365 8828TIP3 H283059 7.360 1.058 11.864 2.6549 0.6991 -0.6876 8829TIP3 OH283060 11.530 6.390 12.679 -0.1913 -0.3881 0.0137 8829TIP3 H183061 11.488 6.390 12.593 0.4685 -0.5917 -0.3197 8829TIP3 H283062 11.513 6.302 12.714 -2.0563 0.2781 0.9185 8830TIP3 OH283063 1.302 5.702 3.474 0.0916 0.3714 -1.1169 8830TIP3 H183064 1.337 5.766 3.535 -0.4817 1.0131 -1.4475 8830TIP3 H283065 1.356 5.711 3.396 0.0129 0.4489 -1.1625 8831TIP3 OH283066 6.237 3.102 11.460 0.1726 0.1434 0.3676 8831TIP3 H183067 6.152 3.067 11.487 0.2990 -0.7572 -0.3496 8831TIP3 H283068 6.216 3.172 11.399 -0.0769 -1.0363 -0.9655 8832TIP3 OH283069 3.361 1.793 3.465 0.1652 0.2246 0.6783 8832TIP3 H183070 3.313 1.750 3.393 3.2709 0.6353 -1.8736 8832TIP3 H283071 3.428 1.730 3.489 0.0821 0.7121 2.2504 8833TIP3 OH283072 6.017 0.800 9.360 0.5432 -0.3812 -0.0964 8833TIP3 H183073 6.112 0.809 9.366 0.4870 0.0271 0.2799 8833TIP3 H283074 5.987 0.887 9.332 0.1113 0.1725 1.9153 8834TIP3 OH283075 0.231 4.891 3.321 0.0167 -0.9934 -0.2167 8834TIP3 H183076 0.282 4.845 3.387 -0.3329 -0.1554 0.6702 8834TIP3 H283077 0.213 4.825 3.254 -0.8543 -2.2821 1.2092 8835TIP3 OH283078 3.522 9.486 2.008 0.0036 0.1265 0.3339 8835TIP3 H183079 3.430 9.463 2.017 -0.2352 1.0799 0.5167 8835TIP3 H283080 3.529 9.524 1.920 -0.7710 4.0700 1.7576 8836TIP3 OH283081 7.590 10.696 2.329 -0.9440 -0.0635 -0.3350 8836TIP3 H183082 7.676 10.676 2.367 0.0314 4.0248 0.1010 8836TIP3 H283083 7.540 10.734 2.401 -1.1911 2.2620 -1.6191 8837TIP3 OH283084 5.240 2.298 11.149 0.6299 0.3631 -0.0377 8837TIP3 H183085 5.255 2.233 11.080 2.5281 1.6569 -0.9212 8837TIP3 H283086 5.177 2.359 11.111 -1.1219 -0.8493 0.7773 8838TIP3 OH283087 10.056 0.259 12.351 -0.2714 -0.1534 0.6281 8838TIP3 H183088 9.966 0.248 12.384 -1.7228 -0.5068 -3.0022 8838TIP3 H283089 10.085 0.171 12.331 0.2967 0.0916 0.3571 8839TIP3 OH283090 7.945 5.055 10.032 0.5911 -0.0578 -0.2339 8839TIP3 H183091 7.934 5.090 10.120 -1.2883 2.5265 -1.3875 8839TIP3 H283092 7.994 5.122 9.985 0.8789 -1.0281 -1.3796 8840TIP3 OH283093 3.156 5.586 10.805 -0.0691 -0.2340 0.4854 8840TIP3 H183094 3.223 5.647 10.835 -3.0531 2.8601 1.4384 8840TIP3 H283095 3.160 5.513 10.867 -0.4278 2.0075 3.3506 8841TIP3 OH283096 3.751 0.287 11.007 -0.5188 0.6126 0.2754 8841TIP3 H183097 3.825 0.251 11.057 -0.0695 -0.9371 -1.4048 8841TIP3 H283098 3.770 0.380 11.001 2.5695 0.0008 -1.9510 8842TIP3 OH283099 2.582 5.780 9.426 -0.4127 -0.1239 0.2639 8842TIP3 H183100 2.671 5.770 9.391 0.5249 3.4213 1.2379 8842TIP3 H283101 2.566 5.874 9.424 -4.3553 -0.6468 -0.1464 8843TIP3 OH283102 9.191 1.502 3.854 0.0497 -0.0220 -0.5861 8843TIP3 H183103 9.139 1.577 3.882 0.0149 0.7097 -2.4192 8843TIP3 H283104 9.207 1.518 3.761 1.5601 -1.4157 -0.6114 8844TIP3 OH283105 1.667 4.301 0.967 0.0795 0.0379 0.4189 8844TIP3 H183106 1.607 4.258 0.906 -2.4470 2.0695 1.2985 8844TIP3 H283107 1.703 4.229 1.020 -3.0688 -1.2064 1.0875 8845TIP3 OH283108 7.873 0.662 3.773 0.3138 -0.3062 0.0651 8845TIP3 H183109 7.906 0.707 3.696 -0.5445 -1.3709 -0.9556 8845TIP3 H283110 7.817 0.593 3.739 -1.2256 0.0729 1.6783 8846TIP3 OH283111 6.674 3.899 10.748 -0.0659 -0.1873 0.5738 8846TIP3 H183112 6.724 3.828 10.708 1.6325 1.4363 -0.2859 8846TIP3 H283113 6.715 3.913 10.833 -0.3078 -0.1332 0.6829 8847TIP3 OH283114 4.468 7.680 11.830 -0.2168 -0.0143 0.0639 8847TIP3 H183115 4.426 7.627 11.762 -0.3369 -0.7260 0.6738 8847TIP3 H283116 4.562 7.676 11.809 -0.2032 -0.6499 0.2131 8848TIP3 OH283117 1.664 0.803 1.629 -0.9235 -0.4210 -0.8887 8848TIP3 H183118 1.726 0.813 1.701 -1.2157 0.9519 -0.8055 8848TIP3 H283119 1.648 0.709 1.624 0.0583 -0.6540 0.0184 8849TIP3 OH283120 1.025 7.010 0.128 -0.2209 -0.0505 -0.3895 8849TIP3 H183121 1.021 7.069 0.203 0.0762 -1.2626 0.6022 8849TIP3 H283122 1.081 7.056 0.065 1.3782 0.0589 1.0178 8850TIP3 OH283123 9.930 0.986 2.770 -0.7541 0.0013 -0.1613 8850TIP3 H183124 9.896 0.995 2.681 0.0090 0.2493 -0.4376 8850TIP3 H283125 9.934 0.891 2.784 0.9048 -0.1148 -1.1229 8851TIP3 OH283126 11.520 10.297 3.210 -0.5428 -0.0793 -0.0345 8851TIP3 H183127 11.560 10.382 3.192 -0.2684 -0.5171 -1.6638 8851TIP3 H283128 11.432 10.304 3.173 0.6583 -1.6356 -3.6705 8852TIP3 OH283129 11.837 2.118 1.891 -0.0673 -0.0668 -0.2257 8852TIP3 H183130 11.882 2.050 1.941 0.3007 -0.3276 -0.8869 8852TIP3 H283131 11.780 2.070 1.831 -0.4333 0.2336 -0.1191 8853TIP3 OH283132 6.012 3.614 12.649 -0.0590 -0.2678 -0.4452 8853TIP3 H183133 6.054 3.700 12.644 1.5423 -0.9938 0.0613 8853TIP3 H283134 6.039 3.578 12.733 -0.5061 -1.3665 -0.7516 8854TIP3 OH283135 7.888 0.657 12.330 -0.5504 -0.2452 -0.3066 8854TIP3 H183136 7.919 0.625 12.245 -1.0960 4.1229 -2.4305 8854TIP3 H283137 7.794 0.643 12.328 -0.6485 0.4339 -0.7541 8855TIP3 OH283138 6.869 1.021 3.587 0.0702 -0.1953 0.1296 8855TIP3 H183139 6.812 1.092 3.556 -1.6919 -1.2933 0.6764 8855TIP3 H283140 6.875 0.961 3.513 -1.5165 -1.2564 0.8161 8856TIP3 OH283141 8.097 3.732 10.954 -0.0575 -0.7506 0.2002 8856TIP3 H183142 8.140 3.655 10.916 0.7014 -0.8357 1.1762 8856TIP3 H283143 8.114 3.803 10.891 -1.1983 -1.4724 -0.9504 8857TIP3 OH283144 8.896 11.768 2.823 -0.1663 0.2147 -0.0790 8857TIP3 H183145 8.825 11.826 2.796 -0.4740 -0.5990 -1.0792 8857TIP3 H283146 8.932 11.810 2.901 0.0488 2.0921 -1.1161 8858TIP3 OH283147 4.133 8.244 9.755 -0.2353 -0.1498 -0.3509 8858TIP3 H183148 4.161 8.334 9.738 -1.7749 0.4180 -0.0287 8858TIP3 H283149 4.207 8.205 9.801 1.1129 0.4432 -1.9018 8859TIP3 OH283150 8.578 2.082 10.996 -0.1559 0.1451 -0.5367 8859TIP3 H183151 8.515 2.139 10.951 1.5140 1.4268 -1.3902 8859TIP3 H283152 8.635 2.051 10.926 0.5489 -0.4756 0.3008 8860TIP3 OH283153 2.722 3.173 8.371 -0.3787 -0.1292 -0.0258 8860TIP3 H183154 2.663 3.225 8.318 -0.8526 1.1390 1.6619 8860TIP3 H283155 2.735 3.224 8.451 -0.1685 -2.1852 1.3592 8861TIP3 OH283156 5.945 1.482 0.100 -0.3150 0.1943 -0.0018 8861TIP3 H183157 5.965 1.477 0.006 -2.9269 -1.9973 -0.5584 8861TIP3 H283158 6.021 1.442 0.142 0.8345 1.0643 -1.1603 8862TIP3 OH283159 6.529 6.354 10.517 0.6629 0.0258 -0.2471 8862TIP3 H183160 6.590 6.293 10.475 -0.6713 -0.9590 -0.7894 8862TIP3 H283161 6.459 6.366 10.454 0.3611 1.2899 0.2980 8863TIP3 OH283162 1.882 8.522 9.793 -0.0247 -0.4943 0.3713 8863TIP3 H183163 1.947 8.589 9.773 -0.4902 -0.4133 -0.9456 8863TIP3 H283164 1.880 8.519 9.889 -0.7907 2.1731 0.5139 8864TIP3 OH283165 5.416 6.808 1.536 0.7893 0.8083 -0.1130 8864TIP3 H183166 5.363 6.881 1.504 -0.7934 0.0288 0.6496 8864TIP3 H283167 5.416 6.745 1.464 0.5270 0.7300 -0.0445 8865TIP3 OH283168 11.119 2.550 4.087 -0.6533 -0.0734 -0.2254 8865TIP3 H183169 11.166 2.631 4.065 -0.9975 0.3942 0.7080 8865TIP3 H283170 11.102 2.509 4.002 0.3279 0.3710 -0.6584 8866TIP3 OH283171 8.616 0.036 0.032 -0.0710 0.2859 0.2298 8866TIP3 H183172 8.689 -0.025 0.039 -1.1362 -0.9950 0.5322 8866TIP3 H283173 8.600 0.043 -0.063 -0.5340 -0.6609 0.2258 8867TIP3 OH283174 11.222 10.375 0.324 -0.2154 -0.7293 0.1567 8867TIP3 H183175 11.195 10.321 0.398 0.3210 0.5294 1.3230 8867TIP3 H283176 11.234 10.313 0.252 -1.7452 -1.8615 0.8254 8868TIP3 OH283177 4.632 0.584 8.610 -0.1173 -0.5207 -0.3197 8868TIP3 H183178 4.541 0.553 8.607 -0.5638 0.5051 1.1362 8868TIP3 H283179 4.643 0.616 8.699 1.4578 0.0476 -0.6863 8869TIP3 OH283180 6.070 2.484 3.942 -0.3167 0.1177 0.5786 8869TIP3 H183181 6.065 2.534 4.023 -0.8284 0.0879 0.5648 8869TIP3 H283182 6.136 2.530 3.890 -0.1581 0.2732 0.9148 8870TIP3 OH283183 11.042 1.549 8.817 -0.6175 0.1405 -0.5849 8870TIP3 H183184 10.974 1.485 8.837 -1.1499 1.2996 1.7896 8870TIP3 H283185 11.042 1.557 8.722 1.4672 -5.4023 -1.4170 8871TIP3 OH283186 9.894 6.349 12.304 -0.0497 -0.0126 -0.0385 8871TIP3 H183187 9.969 6.400 12.337 0.1615 -0.4589 0.1763 8871TIP3 H283188 9.931 6.264 12.281 -0.4975 -0.2466 0.0976 8872TIP3 OH283189 7.135 2.251 12.896 0.4656 -0.3336 0.0456 8872TIP3 H183190 7.062 2.235 12.837 2.2028 -4.3937 -1.3286 8872TIP3 H283191 7.103 2.223 12.982 -0.0335 -0.7135 -0.2585 8873TIP3 OH283192 0.284 4.572 2.774 0.5149 -0.1444 0.5202 8873TIP3 H183193 0.318 4.635 2.710 1.4585 -0.5557 0.6120 8873TIP3 H283194 0.209 4.532 2.730 -0.9277 1.9231 0.9190 8874TIP3 OH283195 11.595 11.477 9.310 -0.0564 -0.1788 -0.1554 8874TIP3 H183196 11.674 11.481 9.256 0.1026 -0.5310 0.0538 8874TIP3 H283197 11.540 11.411 9.267 1.3817 -2.8464 1.8508 8875TIP3 OH283198 1.225 9.379 11.250 -0.1261 0.3604 0.2475 8875TIP3 H183199 1.165 9.356 11.179 0.0867 -0.8837 0.4420 8875TIP3 H283200 1.295 9.429 11.207 -0.6684 0.7548 -0.1863 8876TIP3 OH283201 0.346 10.246 4.070 -0.2666 -0.3238 0.0994 8876TIP3 H183202 0.349 10.214 3.980 0.0536 0.5494 -0.2124 8876TIP3 H283203 0.261 10.217 4.103 -0.3904 -0.6387 -0.4904 8877TIP3 OH283204 2.206 4.614 3.957 0.5543 -0.3564 0.1042 8877TIP3 H183205 2.185 4.624 4.050 0.5370 -1.5757 0.2500 8877TIP3 H283206 2.293 4.574 3.955 0.3513 -0.8009 -0.3779 8878TIP3 OH283207 2.244 8.766 12.049 -0.5478 0.7238 0.2832 8878TIP3 H183208 2.247 8.754 12.144 -0.4046 0.5379 0.2559 8878TIP3 H283209 2.321 8.719 12.016 -1.9529 -1.4330 -0.1522 8879TIP3 OH283210 2.001 1.541 9.282 0.0288 0.0457 0.5911 8879TIP3 H183211 2.048 1.501 9.355 0.2633 0.5432 0.7139 8879TIP3 H283212 2.068 1.557 9.216 -0.3655 -1.4844 -0.2252 8880TIP3 OH283213 3.745 11.847 3.194 -0.5074 -0.1455 0.2657 8880TIP3 H183214 3.785 11.857 3.280 -0.1887 -0.7629 0.1933 8880TIP3 H283215 3.767 11.758 3.167 0.3025 0.3949 -0.9271 8881TIP3 OH283216 1.290 10.682 1.825 0.9963 0.7641 0.0179 8881TIP3 H183217 1.223 10.701 1.759 0.3011 2.0580 1.0540 8881TIP3 H283218 1.369 10.664 1.774 0.8566 3.2160 -1.2054 8882TIP3 OH283219 5.885 2.780 11.731 -0.2924 -0.1301 -0.1273 8882TIP3 H183220 5.915 2.859 11.777 -0.9990 1.3183 -1.9920 8882TIP3 H283221 5.883 2.712 11.798 0.2911 1.4490 1.5751 8883TIP3 OH283222 2.415 3.561 11.591 0.3319 -0.0204 -0.0532 8883TIP3 H183223 2.378 3.479 11.560 1.7341 -1.5464 2.0571 8883TIP3 H283224 2.342 3.605 11.636 -0.3750 -0.1521 -1.0400 8884TIP3 OH283225 6.398 7.393 3.805 0.0921 0.1037 -0.6959 8884TIP3 H183226 6.476 7.439 3.834 1.0272 -0.2688 -2.5013 8884TIP3 H283227 6.338 7.462 3.778 0.2183 0.3605 -0.3198 8885TIP3 OH283228 3.247 6.257 2.644 0.0986 0.0151 -0.3684 8885TIP3 H183229 3.221 6.165 2.649 -0.2358 -0.3067 -4.4768 8885TIP3 H283230 3.175 6.304 2.687 -0.4233 -1.5331 0.5482 8886TIP3 OH283231 9.497 4.026 3.957 -0.3854 -0.1622 0.1409 8886TIP3 H183232 9.518 4.118 3.945 1.0602 -0.5873 -0.7333 8886TIP3 H283233 9.513 3.986 3.871 0.4426 -1.4783 0.8755 8887TIP3 OH283234 7.268 1.692 1.042 -0.7728 -0.6203 0.2421 8887TIP3 H183235 7.354 1.665 1.075 -0.4979 -1.5091 -1.0853 8887TIP3 H283236 7.264 1.786 1.059 0.7109 -0.4576 -0.1565 8888TIP3 OH283237 1.378 7.451 0.054 -0.1488 -0.0175 0.2510 8888TIP3 H183238 1.351 7.538 0.023 1.3626 0.7598 1.0156 8888TIP3 H283239 1.467 7.440 0.021 -1.1933 -2.4876 -2.1284 8889TIP3 OH283240 0.284 1.170 12.418 -0.3406 0.3768 -0.1501 8889TIP3 H183241 0.206 1.115 12.416 -1.3079 1.7395 -0.7067 8889TIP3 H283242 0.292 1.204 12.329 1.2429 -0.1931 -0.2667 8890TIP3 OH283243 5.695 6.638 11.464 0.2710 -0.0520 -0.1430 8890TIP3 H183244 5.648 6.633 11.381 -0.9339 2.2336 0.3273 8890TIP3 H283245 5.721 6.729 11.472 0.0434 -0.1263 2.1272 8891TIP3 OH283246 -0.006 6.084 0.643 0.4189 -0.1131 -0.8727 8891TIP3 H183247 0.058 6.061 0.575 1.4002 -1.3441 0.4028 8891TIP3 H283248 0.040 6.145 0.700 -0.2936 0.6652 -1.1146 8892TIP3 OH283249 5.653 6.341 2.771 0.1875 -0.0975 0.2673 8892TIP3 H183250 5.732 6.286 2.773 0.3753 0.0716 -1.2627 8892TIP3 H283251 5.685 6.429 2.793 0.8225 0.3400 -2.0720 8893TIP3 OH283252 10.479 4.904 10.355 -0.0411 -0.1015 0.1154 8893TIP3 H183253 10.475 4.816 10.391 -0.1616 0.4898 1.6222 8893TIP3 H283254 10.537 4.896 10.279 -1.4088 -1.7854 -0.8156 8894TIP3 OH283255 5.108 7.138 9.928 0.9088 0.2576 0.4482 8894TIP3 H183256 5.185 7.082 9.925 -0.0127 -1.0269 0.1863 8894TIP3 H283257 5.073 7.135 9.839 -0.3320 -0.4640 0.9431 8895TIP3 OH283258 7.430 11.330 2.838 0.1813 0.2993 0.4172 8895TIP3 H183259 7.384 11.246 2.831 1.3603 -0.4518 1.4470 8895TIP3 H283260 7.361 11.392 2.862 -0.4160 -0.7130 1.4559 8896TIP3 OH283261 10.676 2.410 10.484 0.2983 0.3210 0.1515 8896TIP3 H183262 10.648 2.338 10.540 0.0938 -0.2321 -0.6373 8896TIP3 H283263 10.767 2.390 10.463 -0.2033 -0.5993 -1.3553 8897TIP3 OH283264 7.027 9.025 10.048 0.1747 0.7393 0.4781 8897TIP3 H183265 6.956 8.992 9.993 -0.1009 2.0950 -0.0221 8897TIP3 H283266 7.011 8.986 10.134 1.1524 -2.2035 -0.5585 8898TIP3 OH283267 11.041 3.342 11.422 0.1752 -0.6009 0.1859 8898TIP3 H183268 10.966 3.388 11.386 -0.0073 -1.4287 -0.5298 8898TIP3 H283269 11.053 3.379 11.510 -2.3246 -1.8047 1.1362 8899TIP3 OH283270 1.186 6.660 12.562 -0.3848 0.2954 0.4294 8899TIP3 H183271 1.110 6.605 12.580 -0.3024 0.3418 0.9230 8899TIP3 H283272 1.200 6.650 12.467 -0.3430 -0.5718 0.5162 8900TIP3 OH283273 10.814 1.370 2.455 -0.0389 0.0456 -0.8789 8900TIP3 H183274 10.755 1.444 2.466 -0.1595 -0.3405 1.6447 8900TIP3 H283275 10.763 1.306 2.404 -1.8304 -0.2223 1.1188 8901TIP3 OH283276 1.991 10.496 3.443 -0.6838 -0.1550 0.4389 8901TIP3 H183277 1.981 10.542 3.526 0.2048 0.0133 0.4643 8901TIP3 H283278 2.065 10.539 3.400 1.4112 -2.6701 1.2626 8902TIP3 OH283279 5.473 6.287 2.972 0.5216 0.9201 -0.3699 8902TIP3 H183280 5.555 6.271 2.925 0.3838 -1.7098 0.0894 8902TIP3 H283281 5.438 6.368 2.935 1.6016 0.2399 -3.1006 8903TIP3 OH283282 6.881 0.621 11.996 0.3832 -0.5896 0.2530 8903TIP3 H183283 6.825 0.667 11.935 0.4014 0.1721 0.7954 8903TIP3 H283284 6.902 0.686 12.063 1.0860 -1.1517 0.5911 8904TIP3 OH283285 3.702 3.520 1.050 -1.0498 -0.2116 0.2539 8904TIP3 H183286 3.649 3.453 1.093 0.6386 0.1294 3.1627 8904TIP3 H283287 3.787 3.479 1.037 -0.6037 0.7205 0.1383 8905TIP3 OH283288 9.477 2.727 3.945 0.6649 -0.0666 0.4822 8905TIP3 H183289 9.506 2.781 4.018 -0.6278 2.5217 -0.7658 8905TIP3 H283290 9.385 2.709 3.963 0.6227 -0.3487 0.0198 8906TIP3 OH283291 3.469 11.526 12.701 -0.5739 -0.1273 -0.4052 8906TIP3 H183292 3.490 11.538 12.794 0.8614 -0.2470 -0.6944 8906TIP3 H283293 3.374 11.519 12.699 -0.6553 0.2614 1.0140 8907TIP3 OH283294 3.720 3.746 12.850 0.7538 -0.1119 0.0338 8907TIP3 H183295 3.708 3.675 12.787 0.6180 0.2445 -0.3514 8907TIP3 H283296 3.631 3.774 12.871 0.8144 1.2660 -1.3568 8908TIP3 OH283297 1.669 11.354 9.543 -0.2293 -0.0207 0.0846 8908TIP3 H183298 1.696 11.282 9.599 -0.9878 0.4482 1.0721 8908TIP3 H283299 1.748 11.377 9.493 0.5164 -0.2787 1.1279 8909TIP3 OH283300 11.179 0.169 0.798 -0.0381 0.4162 0.6250 8909TIP3 H183301 11.263 0.140 0.835 0.9228 0.1021 -1.6284 8909TIP3 H283302 11.155 0.246 0.849 3.5889 2.8589 -0.9491 8910TIP3 OH283303 6.238 5.849 3.063 0.2555 0.0520 -0.1815 8910TIP3 H183304 6.205 5.809 3.143 -1.2870 -0.1760 -0.9017 8910TIP3 H283305 6.330 5.869 3.082 0.5287 -1.9841 0.8779 8911TIP3 OH283306 10.476 4.933 4.209 0.1318 -0.4085 -0.0271 8911TIP3 H183307 10.385 4.959 4.195 0.7049 0.9323 -1.5610 8911TIP3 H283308 10.492 4.950 4.302 -0.9832 -0.0517 0.1140 8912TIP3 OH283309 3.214 10.123 8.860 -0.5852 -0.2613 -0.1156 8912TIP3 H183310 3.206 10.031 8.881 -0.5866 -0.2769 -0.1829 8912TIP3 H283311 3.297 10.130 8.812 -1.5351 -0.5496 -1.8723 8913TIP3 OH283312 4.438 9.642 12.363 0.5880 0.3550 -0.1731 8913TIP3 H183313 4.450 9.567 12.305 1.5853 -0.1253 0.6177 8913TIP3 H283314 4.479 9.615 12.445 -1.9222 0.4933 1.2146 8914TIP3 OH283315 7.765 5.532 9.993 0.7651 -0.5052 -0.2230 8914TIP3 H183316 7.822 5.458 9.971 -0.7279 -1.6203 -0.4583 8914TIP3 H283317 7.729 5.509 10.079 -1.4726 -1.2085 -1.2753 8915TIP3 OH283318 3.419 11.240 11.647 -0.1077 0.1718 0.3601 8915TIP3 H183319 3.338 11.274 11.684 0.4479 0.0019 1.8134 8915TIP3 H283320 3.455 11.184 11.716 1.5888 0.7838 0.0295 8916TIP3 OH283321 4.285 5.043 1.633 0.0166 0.1032 0.2899 8916TIP3 H183322 4.380 5.055 1.636 0.4537 -2.3900 -1.2014 8916TIP3 H283323 4.268 4.967 1.688 -0.8272 -0.6880 -0.9955 8917TIP3 OH283324 1.291 8.019 7.715 -0.1585 -0.3959 -0.1090 8917TIP3 H183325 1.223 7.953 7.731 -0.9533 0.1842 -0.9401 8917TIP3 H283326 1.253 8.101 7.748 1.4427 -0.5667 2.3638 8918TIP3 OH283327 1.045 7.606 1.900 0.3770 -0.5479 0.4096 8918TIP3 H183328 1.064 7.551 1.824 3.6159 0.2950 0.4695 8918TIP3 H283329 1.090 7.564 1.973 0.3642 0.5680 1.0877 8919TIP3 OH283330 1.947 2.885 2.746 -0.0982 0.0577 -0.3554 8919TIP3 H183331 1.884 2.843 2.687 0.9542 0.2344 -1.6396 8919TIP3 H283332 2.014 2.818 2.761 -0.6906 -0.2331 1.2436 8920TIP3 OH283333 8.465 10.392 2.584 0.1595 0.3832 0.0644 8920TIP3 H183334 8.514 10.461 2.539 -0.5205 1.7207 1.3066 8920TIP3 H283335 8.505 10.387 2.671 -0.2268 -0.3466 0.2045 8921TIP3 OH283336 3.029 4.536 8.820 0.1101 0.2249 -0.2622 8921TIP3 H183337 2.985 4.499 8.743 -0.3563 -0.1287 0.1716 8921TIP3 H283338 2.970 4.604 8.852 1.0022 1.4497 -1.1067 8922TIP3 OH283339 9.126 0.139 0.283 0.2373 -0.4528 0.5885 8922TIP3 H183340 9.212 0.167 0.251 -0.2453 0.8060 0.3213 8922TIP3 H283341 9.099 0.069 0.224 1.2042 -1.0672 0.8586 8923TIP3 OH283342 7.222 2.813 0.582 -0.0660 -0.0040 0.1613 8923TIP3 H183343 7.204 2.720 0.574 -0.0636 0.0610 -0.6831 8923TIP3 H283344 7.136 2.853 0.591 -0.0571 -0.1004 0.6866 8924TIP3 OH283345 4.311 3.717 0.355 -0.4225 -0.0127 -0.7849 8924TIP3 H183346 4.313 3.793 0.296 1.5133 0.6064 -0.0171 8924TIP3 H283347 4.275 3.752 0.437 -3.2234 -0.8985 -1.5450 8925TIP3 OH283348 2.061 5.652 2.906 0.3078 0.5135 -0.3111 8925TIP3 H183349 2.004 5.629 2.833 1.2909 1.0689 -1.2657 8925TIP3 H283350 2.000 5.667 2.979 -0.5725 -2.4043 -0.2943 8926TIP3 OH283351 3.673 3.067 12.249 0.3049 0.5311 -0.2099 8926TIP3 H183352 3.765 3.090 12.239 0.2851 0.6277 -0.1648 8926TIP3 H283353 3.674 2.972 12.262 0.3861 0.5111 -0.3608 8927TIP3 OH283354 6.777 7.578 3.042 0.0307 -0.7082 -0.0335 8927TIP3 H183355 6.795 7.544 2.954 -0.3082 -0.5032 -0.1840 8927TIP3 H283356 6.684 7.602 3.040 0.0448 -0.6126 0.3518 8928TIP3 OH283357 9.655 8.134 0.087 0.1023 0.2650 -0.4964 8928TIP3 H183358 9.627 8.120 0.178 1.9524 -0.9481 -0.0559 8928TIP3 H283359 9.687 8.049 0.059 -1.5202 0.3198 -2.7499 8929TIP3 OH283360 7.728 6.715 12.210 -0.1776 -0.3930 0.1736 8929TIP3 H183361 7.666 6.760 12.153 1.1759 0.7551 -0.4601 8929TIP3 H283362 7.695 6.731 12.299 -0.5420 0.6018 -0.1254 8930TIP3 OH283363 8.054 4.852 8.357 -0.1258 -0.2430 -0.1898 8930TIP3 H183364 7.964 4.867 8.388 0.3141 -0.3520 1.1757 8930TIP3 H283365 8.056 4.895 8.271 -1.3213 0.2615 0.0048 8931TIP3 OH283366 9.847 9.299 0.680 0.3504 -0.1902 0.0872 8931TIP3 H183367 9.920 9.350 0.644 0.6260 0.8186 1.9665 8931TIP3 H283368 9.866 9.209 0.653 1.1968 0.3361 -1.1724 8932TIP3 OH283369 9.869 0.223 3.887 0.2741 0.1416 -0.2626 8932TIP3 H183370 9.883 0.198 3.796 -0.7775 -1.3065 -0.0706 8932TIP3 H283371 9.776 0.202 3.903 0.0647 1.7222 0.7316 8933TIP3 OH283372 7.171 2.574 1.188 -0.0978 0.0234 -0.2389 8933TIP3 H183373 7.252 2.621 1.167 0.2828 -1.2111 -1.7627 8933TIP3 H283374 7.116 2.588 1.111 -0.0961 -1.7183 -0.5921 8934TIP3 OH283375 11.109 0.618 9.613 -0.0590 0.8336 -0.5176 8934TIP3 H183376 11.133 0.697 9.661 -1.5981 2.2680 -1.9684 8934TIP3 H283377 11.192 0.573 9.598 0.6236 0.9719 2.2332 8935TIP3 OH283378 11.136 4.230 9.999 -0.3548 -0.0175 -0.7072 8935TIP3 H183379 11.179 4.160 9.951 0.5343 -1.2447 1.6962 8935TIP3 H283380 11.047 4.198 10.015 -0.5046 0.1856 -1.1383 8936TIP3 OH283381 7.651 6.628 3.512 -0.4918 0.1543 0.5866 8936TIP3 H183382 7.724 6.689 3.526 -0.1700 -0.3130 1.0095 8936TIP3 H283383 7.650 6.574 3.591 -1.0102 -0.1457 0.3798 8937TIP3 OH283384 4.907 10.037 1.889 -0.0861 0.3867 0.2093 8937TIP3 H183385 4.955 9.954 1.886 -0.7518 -0.0271 0.5696 8937TIP3 H283386 4.870 10.047 1.802 -0.7918 -0.1943 0.4269 8938TIP3 OH283387 2.527 5.160 9.156 -0.0690 0.2857 0.1456 8938TIP3 H183388 2.601 5.104 9.132 -0.3755 -0.0422 -0.0435 8938TIP3 H283389 2.469 5.158 9.080 -0.3589 0.3988 0.3587 8939TIP3 OH283390 6.670 0.415 1.018 0.1574 -0.5754 -0.0778 8939TIP3 H183391 6.684 0.331 0.973 1.3290 -0.1732 -0.5069 8939TIP3 H283392 6.740 0.471 0.985 -0.4910 0.5169 0.3611 8940TIP3 OH283393 9.979 11.182 9.422 -0.3889 -0.0362 0.1703 8940TIP3 H183394 10.036 11.240 9.373 0.8808 -0.9078 0.5693 8940TIP3 H283395 10.025 11.166 9.504 -1.1798 -0.7936 0.4888 8941TIP3 OH283396 1.041 4.370 10.186 -0.1276 -0.6174 0.0128 8941TIP3 H183397 1.044 4.377 10.091 2.3187 -0.0244 0.0821 8941TIP3 H283398 1.087 4.288 10.206 0.3931 -0.1649 0.7258 8942TIP3 OH283399 10.204 5.993 12.057 0.4061 -0.6624 0.2503 8942TIP3 H183400 10.242 5.975 12.142 -3.2469 -1.3411 1.9422 8942TIP3 H283401 10.271 6.044 12.011 2.1013 0.8561 3.9608 8943TIP3 OH283402 4.160 0.693 12.530 0.3728 -0.3270 0.1118 8943TIP3 H183403 4.245 0.654 12.510 0.4787 -0.0827 0.0822 8943TIP3 H283404 4.152 0.766 12.469 1.1330 1.0403 1.5766 8944TIP3 OH283405 8.912 11.430 0.157 -0.6108 -0.2931 0.1123 8944TIP3 H183406 8.855 11.498 0.193 -0.4691 -1.8861 3.7741 8944TIP3 H283407 8.853 11.359 0.131 -0.5709 -1.6995 3.3586 8945TIP3 OH283408 5.772 11.284 12.850 0.6462 0.3603 0.4648 8945TIP3 H183409 5.818 11.255 12.929 -0.3364 -1.6823 0.3722 8945TIP3 H283410 5.766 11.205 12.796 0.2700 1.4454 -1.1382 8946TIP3 OH283411 0.419 4.169 2.817 -0.4004 0.0652 -0.4637 8946TIP3 H183412 0.502 4.122 2.810 0.2164 1.1137 -0.3222 8946TIP3 H283413 0.364 4.113 2.872 0.4505 -0.3063 0.0187 8947TIP3 OH283414 11.335 9.598 0.016 0.3144 -0.2587 -0.4303 8947TIP3 H183415 11.332 9.514 -0.030 -1.9062 -0.0559 -0.7620 8947TIP3 H283416 11.278 9.585 0.092 2.0089 0.1863 0.9995 8948TIP3 OH283417 0.732 8.636 8.664 0.4033 -0.2774 -1.1327 8948TIP3 H183418 0.685 8.658 8.744 -0.8753 -0.4755 -1.8032 8948TIP3 H283419 0.746 8.721 8.620 0.7156 -0.2155 -0.9201 8949TIP3 OH283420 6.181 0.335 10.913 -0.2630 -0.1197 0.3053 8949TIP3 H183421 6.102 0.285 10.932 -0.8977 0.4728 -0.6605 8949TIP3 H283422 6.154 0.426 10.927 0.2225 0.0891 -0.1146 8950TIP3 OH283423 11.604 9.878 12.253 -0.5887 -0.0760 0.2747 8950TIP3 H183424 11.669 9.883 12.324 0.0078 2.0703 -0.3433 8950TIP3 H283425 11.529 9.926 12.287 -1.1613 -0.9675 0.2827 8951TIP3 OH283426 3.597 5.634 3.420 0.3608 -0.3177 -0.1503 8951TIP3 H183427 3.564 5.618 3.508 -0.4307 3.0432 0.2696 8951TIP3 H283428 3.665 5.567 3.409 -2.7945 -4.1349 0.9405 8952TIP3 OH283429 10.019 7.469 10.346 0.3152 -0.7754 0.3637 8952TIP3 H183430 9.925 7.487 10.342 0.2756 -0.9062 0.7263 8952TIP3 H283431 10.026 7.388 10.395 0.7023 -0.0761 1.4885 8953TIP3 OH283432 5.882 10.270 2.288 0.7282 0.6203 -0.2382 8953TIP3 H183433 5.805 10.280 2.344 0.4359 2.4541 -0.9011 8953TIP3 H283434 5.913 10.181 2.306 -3.6859 -1.7520 -2.5795 8954TIP3 OH283435 4.629 0.990 2.320 0.4726 0.0621 -0.1087 8954TIP3 H183436 4.566 0.931 2.279 -1.3643 2.1093 -0.4276 8954TIP3 H283437 4.715 0.956 2.295 -0.5262 -1.9668 -0.9262 8955TIP3 OH283438 0.138 3.525 8.331 0.2067 0.0119 0.5318 8955TIP3 H183439 0.208 3.590 8.339 0.5453 -0.1751 -0.7959 8955TIP3 H283440 0.067 3.559 8.387 0.0925 1.9073 -0.6876 8956TIP3 OH283441 0.373 3.241 12.708 0.4568 0.2198 0.2737 8956TIP3 H183442 0.338 3.153 12.691 1.8164 -0.5952 1.4251 8956TIP3 H283443 0.388 3.278 12.621 0.4664 -0.9458 -0.2406 8957TIP3 OH283444 7.541 1.794 2.946 0.4009 -0.3085 -0.2590 8957TIP3 H183445 7.497 1.835 2.871 2.6436 2.1913 -0.3340 8957TIP3 H283446 7.499 1.831 3.023 0.8549 0.3680 -0.3276 8958TIP3 OH283447 5.817 10.075 3.199 -0.2443 -0.3452 -0.3102 8958TIP3 H183448 5.896 10.027 3.176 -0.6088 -0.5753 -1.1079 8958TIP3 H283449 5.839 10.119 3.281 1.6751 1.7927 -1.8189 8959TIP3 OH283450 0.062 2.953 12.879 -0.1912 0.0487 0.6052 8959TIP3 H183451 0.023 2.866 12.891 0.6349 -0.1198 2.3450 8959TIP3 H283452 0.043 2.999 12.961 1.1201 0.8036 0.4988 8960TIP3 OH283453 8.419 7.914 2.988 0.4013 0.2918 0.4805 8960TIP3 H183454 8.501 7.873 3.015 -0.8735 -1.5928 1.7925 8960TIP3 H283455 8.377 7.939 3.071 -1.1542 -0.5050 -0.0294 8961TIP3 OH283456 6.850 0.320 11.638 0.1362 0.4283 0.4890 8961TIP3 H183457 6.845 0.409 11.603 -0.2285 0.0938 -0.3506 8961TIP3 H283458 6.909 0.326 11.713 3.0733 0.7365 -1.6663 8962TIP3 OH283459 11.605 3.813 11.493 0.3365 -0.3816 -0.5120 8962TIP3 H183460 11.615 3.904 11.518 1.3169 -1.1274 2.1052 8962TIP3 H283461 11.539 3.814 11.424 -1.3243 2.0816 0.9612 8963TIP3 OH283462 5.128 2.655 8.081 -0.4347 0.0252 -1.1672 8963TIP3 H183463 5.127 2.718 8.154 0.0538 -0.9322 -0.2986 8963TIP3 H283464 5.094 2.704 8.006 -1.6082 0.8510 -0.1388 8964TIP3 OH283465 1.570 3.464 3.730 -0.0110 -0.1207 0.5920 8964TIP3 H183466 1.658 3.427 3.725 0.0663 0.2149 -2.0878 8964TIP3 H283467 1.513 3.395 3.696 -0.4948 0.4287 0.2619 8965TIP3 OH283468 9.813 1.409 3.698 -0.1810 -0.0392 -0.2379 8965TIP3 H183469 9.824 1.348 3.625 2.2886 1.7012 -1.4396 8965TIP3 H283470 9.863 1.370 3.769 0.8276 0.2163 -0.7888 8966TIP3 OH283471 4.293 2.912 0.503 0.4346 0.1783 -0.1180 8966TIP3 H183472 4.266 2.821 0.514 -1.2034 0.7627 1.0973 8966TIP3 H283473 4.337 2.914 0.418 -3.9297 -0.8454 -2.7459 8967TIP3 OH283474 0.809 2.483 8.723 -0.1610 0.4471 0.0682 8967TIP3 H183475 0.825 2.576 8.705 -1.1301 0.9545 1.5773 8967TIP3 H283476 0.806 2.478 8.819 0.1117 -1.1992 0.0137 8968TIP3 OH283477 5.861 5.001 9.428 -0.1470 0.0858 0.4272 8968TIP3 H183478 5.890 5.056 9.356 0.1814 -1.1111 -0.3883 8968TIP3 H283479 5.780 4.962 9.397 0.4532 -1.1284 0.3167 8969TIP3 OH283480 11.840 3.287 3.540 -0.1275 0.0013 -0.7913 8969TIP3 H183481 11.837 3.280 3.636 0.3943 0.5709 -0.7267 8969TIP3 H283482 11.771 3.228 3.510 1.5950 -2.5167 -0.1705 8970TIP3 OH283483 0.355 0.969 1.227 -0.4325 0.1499 -0.0511 8970TIP3 H183484 0.313 0.926 1.301 0.0674 -0.3492 -0.0577 8970TIP3 H283485 0.282 0.994 1.170 -0.7133 -1.0128 -0.2251 8971TIP3 OH283486 2.376 5.816 1.887 0.5735 -0.1971 0.3491 8971TIP3 H183487 2.431 5.782 1.957 1.4858 -1.9509 -1.1422 8971TIP3 H283488 2.294 5.839 1.931 0.8540 -1.8777 1.9061 8972TIP3 OH283489 4.975 7.601 12.675 0.1180 -0.2499 0.0281 8972TIP3 H183490 4.919 7.566 12.606 1.2060 0.3950 -1.2105 8972TIP3 H283491 4.915 7.648 12.733 -0.6063 0.9295 -1.5861 8973TIP3 OH283492 10.127 3.125 1.904 0.1477 -0.2533 -0.4263 8973TIP3 H183493 10.126 3.041 1.859 -1.1387 -1.2331 1.2721 8973TIP3 H283494 10.149 3.103 1.995 -0.0276 1.2708 0.0115 8974TIP3 OH283495 3.926 11.509 0.248 -0.2853 -0.1284 -0.2462 8974TIP3 H183496 3.990 11.512 0.177 -0.4746 1.1752 -0.3906 8974TIP3 H283497 3.900 11.417 0.254 0.5956 -0.4472 -1.0801 8975TIP3 OH283498 3.074 6.586 12.535 -0.4152 1.0326 -0.0395 8975TIP3 H183499 3.000 6.535 12.502 -0.4845 1.0403 0.1014 8975TIP3 H283500 3.038 6.634 12.610 -0.3347 1.2396 -0.1326 8976TIP3 OH283501 2.939 9.947 5.144 -0.0075 -0.7505 -0.5381 8976TIP3 H183502 2.859 9.946 5.091 -0.7235 0.4534 0.4310 8976TIP3 H283503 2.960 10.040 5.152 0.6010 -0.9662 0.4963 8977TIP3 OH283504 10.861 1.875 4.804 0.6204 -0.1513 -0.0547 8977TIP3 H183505 10.955 1.888 4.794 0.4072 1.3615 -0.4411 8977TIP3 H283506 10.845 1.785 4.775 1.8616 -0.2139 -0.5846 8978TIP3 OH283507 10.966 3.622 1.139 -0.3577 0.2083 -0.2270 8978TIP3 H183508 11.021 3.697 1.119 1.2665 -1.4567 -2.6779 8978TIP3 H283509 11.020 3.566 1.195 -0.6571 -0.1389 -0.2786 8979TIP3 OH283510 3.604 11.611 1.068 0.0831 0.3217 -0.4170 8979TIP3 H183511 3.567 11.523 1.057 0.6407 0.2253 -1.7319 8979TIP3 H283512 3.546 11.653 1.132 1.3613 -1.8619 2.3917 8980TIP3 OH283513 0.774 3.294 0.387 -0.4330 0.3413 0.3728 8980TIP3 H183514 0.818 3.378 0.397 -1.2142 0.9278 -0.8399 8980TIP3 H283515 0.718 3.306 0.310 0.0442 -1.5364 -0.3197 8981TIP3 OH283516 4.091 5.507 11.009 -0.3699 -0.0636 0.4045 8981TIP3 H183517 4.085 5.436 10.945 0.7869 -0.1273 0.3471 8981TIP3 H283518 4.010 5.557 10.997 -0.5379 -0.5481 -0.5490 8982TIP3 OH283519 6.711 7.752 1.659 -0.2757 -0.2034 0.0838 8982TIP3 H183520 6.649 7.781 1.593 -1.6651 0.1161 1.4762 8982TIP3 H283521 6.734 7.832 1.708 -0.2014 -0.6174 0.7428 8983TIP3 OH283522 11.497 2.889 9.072 -0.0222 -0.2627 0.0716 8983TIP3 H183523 11.481 2.983 9.059 0.8782 -0.3953 -2.6303 8983TIP3 H283524 11.447 2.847 9.002 3.7864 -1.3561 -2.2754 8984TIP3 OH283525 3.894 4.069 1.980 -0.0640 -0.3784 0.0338 8984TIP3 H183526 3.866 4.041 2.067 -3.0236 -0.4638 -0.8557 8984TIP3 H283527 3.842 4.146 1.961 0.1613 -0.6407 -1.8554 8985TIP3 OH283528 7.845 5.849 0.390 0.0231 0.2021 -1.3156 8985TIP3 H183529 7.756 5.846 0.424 0.7085 -0.1894 0.5895 8985TIP3 H283530 7.852 5.935 0.347 -0.9124 0.7185 -0.4708 8986TIP3 OH283531 1.377 10.126 2.430 0.9070 -0.0628 -0.6797 8986TIP3 H183532 1.459 10.106 2.383 0.6858 -0.2998 -0.9684 8986TIP3 H283533 1.371 10.221 2.427 0.8606 -0.0767 -1.2047 8987TIP3 OH283534 10.871 4.712 4.165 -0.6176 -0.4812 -0.2462 8987TIP3 H183535 10.855 4.643 4.101 -1.7853 -0.2893 -0.1902 8987TIP3 H283536 10.822 4.684 4.242 -1.8733 0.8421 -0.5302 8988TIP3 OH283537 10.481 7.033 9.421 0.3815 -0.3916 -0.3686 8988TIP3 H183538 10.484 7.096 9.493 -0.0533 -0.0591 -0.6334 8988TIP3 H283539 10.447 6.953 9.459 2.0727 -0.8516 0.2442 8989TIP3 OH283540 10.268 3.534 0.991 0.0751 0.6837 0.0600 8989TIP3 H183541 10.299 3.530 1.081 -0.8244 1.1180 0.4094 8989TIP3 H283542 10.347 3.537 0.938 0.6425 -0.7611 0.7571 8990TIP3 OH283543 9.428 4.454 2.625 0.1494 0.5388 0.0804 8990TIP3 H183544 9.420 4.537 2.578 -0.6550 0.4154 -0.0203 8990TIP3 H283545 9.353 4.403 2.596 -0.2927 0.4037 1.3978 8991TIP3 OH283546 7.740 1.785 1.617 0.4021 -0.0050 0.6590 8991TIP3 H183547 7.805 1.824 1.677 -0.7120 0.1983 1.7787 8991TIP3 H283548 7.660 1.781 1.669 -0.2935 -0.9611 -0.4586 8992TIP3 OH283549 7.851 4.462 1.380 0.0074 -0.4389 0.5964 8992TIP3 H183550 7.868 4.422 1.295 -0.1359 -2.3822 1.4405 8992TIP3 H283551 7.767 4.426 1.408 -1.6418 2.7132 0.1536 8993TIP3 OH283552 10.477 7.683 8.980 0.3424 0.3316 -0.1044 8993TIP3 H183553 10.561 7.698 8.937 1.2735 -0.1214 1.4600 8993TIP3 H283554 10.448 7.770 9.007 0.4008 0.4725 -0.4948 8994TIP3 OH283555 6.137 7.099 12.318 -0.3162 0.1250 -0.1744 8994TIP3 H183556 6.043 7.115 12.323 -0.1694 0.9449 -0.0236 8994TIP3 H283557 6.160 7.118 12.227 0.2912 3.2962 0.5461 8995TIP3 OH283558 0.343 2.680 2.995 0.1223 0.4143 -0.6046 8995TIP3 H183559 0.357 2.758 3.049 -0.3332 1.3344 -1.7628 8995TIP3 H283560 0.354 2.711 2.905 1.9504 -1.3042 -1.0452 8996TIP3 OH283561 1.632 0.824 12.067 0.1778 0.0070 -0.0109 8996TIP3 H183562 1.611 0.914 12.042 -0.4038 -0.1243 0.0067 8996TIP3 H283563 1.648 0.828 12.161 4.3861 0.9010 -0.5684 8997TIP3 OH283564 10.384 6.819 9.554 0.0226 0.2340 -0.0361 8997TIP3 H183565 10.332 6.834 9.633 -0.4550 -1.0871 -0.0705 8997TIP3 H283566 10.446 6.751 9.579 -0.9601 -1.0993 -1.1265 8998TIP3 OH283567 11.239 5.072 10.489 0.0250 -0.4041 0.7301 8998TIP3 H183568 11.297 4.996 10.488 -0.4888 -0.8012 0.5866 8998TIP3 H283569 11.245 5.105 10.579 1.8451 0.6438 0.2617 8999TIP3 OH283570 2.908 10.909 1.258 -0.0570 0.0278 0.3234 8999TIP3 H183571 2.922 10.890 1.351 0.6697 -0.1788 0.1781 8999TIP3 H283572 2.813 10.912 1.248 -0.1448 1.1968 1.2999 9000TIP3 OH283573 6.838 1.936 12.894 -0.1256 -0.4935 -0.1664 9000TIP3 H183574 6.831 2.028 12.866 -1.7452 -0.8902 -1.2119 9000TIP3 H283575 6.800 1.886 12.822 0.3324 -1.9736 0.5759 9001TIP3 OH283576 3.336 11.065 3.996 0.1563 -0.5415 0.2731 9001TIP3 H183577 3.425 11.096 4.008 0.4446 -1.3448 0.2510 9001TIP3 H283578 3.311 11.095 3.909 0.4189 -0.3495 0.2635 9002TIP3 OH283579 7.186 6.768 11.447 -0.5105 0.2773 -0.3499 9002TIP3 H183580 7.137 6.752 11.367 -0.2669 1.1995 -0.6939 9002TIP3 H283581 7.249 6.696 11.452 1.0307 1.3903 -2.2096 9003TIP3 OH283582 10.360 7.380 2.033 -0.5664 0.4976 0.3258 9003TIP3 H183583 10.395 7.298 1.997 -0.1552 1.1256 -0.7134 9003TIP3 H283584 10.434 7.420 2.078 -0.8747 0.1113 1.2083 9004TIP3 OH283585 7.261 7.041 3.640 0.2537 0.0520 0.4685 9004TIP3 H183586 7.200 7.017 3.709 -0.9004 1.9246 0.1605 9004TIP3 H283587 7.327 6.972 3.641 -2.9274 -3.3647 -0.6199 9005TIP3 OH283588 7.739 9.060 9.858 -0.7594 0.3599 -0.2021 9005TIP3 H183589 7.780 9.105 9.932 -1.3153 0.0387 0.3197 9005TIP3 H283590 7.755 9.117 9.783 1.5794 -0.2704 -0.2558 9006TIP3 OH283591 1.580 7.322 8.596 -0.0949 -0.3915 -0.0086 9006TIP3 H183592 1.511 7.379 8.631 -0.0959 0.0795 -0.7319 9006TIP3 H283593 1.534 7.266 8.533 -0.2610 -1.8545 1.3498 9007TIP3 OH283594 2.902 0.427 2.127 0.4669 -0.1738 0.2095 9007TIP3 H183595 2.893 0.372 2.205 2.0276 -1.2258 -0.3057 9007TIP3 H283596 2.990 0.408 2.095 -0.2860 -0.1094 -2.0540 9008TIP3 OH283597 3.073 5.956 1.784 -0.4325 0.1346 0.0515 9008TIP3 H183598 3.167 5.976 1.786 -0.6154 1.0471 2.7671 9008TIP3 H283599 3.044 5.967 1.874 -3.1042 -0.5184 -0.6504 9009TIP3 OH283600 0.211 6.371 0.219 0.0097 0.1021 0.4269 9009TIP3 H183601 0.221 6.309 0.146 -0.4608 0.6888 -0.1547 9009TIP3 H283602 0.119 6.396 0.216 0.0423 0.3131 1.0881 9010TIP3 OH283603 5.195 5.853 12.034 -0.3211 0.2446 -0.6044 9010TIP3 H183604 5.252 5.787 12.074 -2.2844 -1.1413 0.0535 9010TIP3 H283605 5.249 5.932 12.029 1.9390 -1.2236 -0.8759 9011TIP3 OH283606 11.397 8.354 3.735 -0.6097 -0.2182 -0.6118 9011TIP3 H183607 11.423 8.265 3.758 2.8343 0.3965 -1.5726 9011TIP3 H283608 11.387 8.399 3.819 0.2748 -0.8714 -0.1447 9012TIP3 OH283609 11.460 2.636 8.945 0.1509 0.4366 0.3486 9012TIP3 H183610 11.461 2.568 8.878 2.4033 0.6056 0.1022 9012TIP3 H283611 11.406 2.602 9.015 -0.9458 -0.4343 -0.8888 9013TIP3 OH283612 11.652 2.636 0.478 -0.1197 -0.2712 -0.3493 9013TIP3 H183613 11.732 2.637 0.425 0.0562 -0.4567 -0.0906 9013TIP3 H283614 11.584 2.603 0.418 -0.3790 1.5114 -1.0842 9014TIP3 OH283615 3.703 6.123 9.022 -0.0553 -0.0066 -0.3473 9014TIP3 H183616 3.780 6.079 8.988 -0.7755 -0.5307 -1.3487 9014TIP3 H283617 3.733 6.211 9.044 0.2868 0.6782 -3.1906 9015TIP3 OH283618 6.241 4.027 0.311 0.0477 0.0784 -0.7999 9015TIP3 H183619 6.331 4.017 0.282 -0.3014 -1.0498 -1.5602 9015TIP3 H283620 6.207 4.100 0.259 0.0097 -0.6516 -1.8181 9016TIP3 OH283621 4.946 6.770 12.536 -0.3956 -0.3889 -0.3841 9016TIP3 H183622 4.989 6.695 12.577 0.2506 -0.2112 -0.7257 9016TIP3 H283623 5.001 6.791 12.460 0.1422 1.2111 0.4082 9017TIP3 OH283624 11.207 5.137 12.899 -0.2912 0.3514 0.1604 9017TIP3 H183625 11.217 5.230 12.879 0.2513 0.5184 1.1493 9017TIP3 H283626 11.216 5.131 12.995 0.5648 -0.8183 0.0400 9018TIP3 OH283627 4.416 10.288 12.412 0.1141 -0.3149 -0.3727 9018TIP3 H183628 4.394 10.371 12.370 0.4847 -0.2768 -0.4922 9018TIP3 H283629 4.361 10.223 12.367 2.2599 -0.6946 -2.7116 9019TIP3 OH283630 6.966 10.716 3.121 0.3075 0.0084 -0.4916 9019TIP3 H183631 6.950 10.754 3.208 -0.6250 -2.8721 0.7408 9019TIP3 H283632 6.878 10.706 3.083 0.5797 -0.2005 -1.0829 9020TIP3 OH283633 5.817 0.193 9.030 -0.4976 -0.2509 0.1043 9020TIP3 H183634 5.768 0.187 8.948 -0.0562 -0.1123 -0.1711 9020TIP3 H283635 5.775 0.265 9.077 -0.2173 0.2196 -0.3625 9021TIP3 OH283636 3.493 10.373 10.593 0.2297 -0.3094 0.6752 9021TIP3 H183637 3.484 10.422 10.675 -1.6913 0.3604 0.1049 9021TIP3 H283638 3.484 10.281 10.619 -1.6213 -0.0430 1.1005 9022TIP3 OH283639 0.730 3.571 1.275 -0.6797 0.1893 0.5412 9022TIP3 H183640 0.814 3.597 1.312 -0.3285 -0.5592 0.2914 9022TIP3 H283641 0.753 3.529 1.192 -1.2077 -1.0517 1.0127 9023TIP3 OH283642 4.388 0.931 9.974 -0.0041 0.0425 0.7276 9023TIP3 H183643 4.413 1.023 9.976 -0.4166 0.1598 2.7472 9023TIP3 H283644 4.346 0.919 9.889 0.9757 1.4461 0.0169 9024TIP3 OH283645 10.625 0.464 11.976 -0.2418 0.5515 -0.1040 9024TIP3 H183646 10.692 0.513 12.023 -0.0921 1.5061 -1.2524 9024TIP3 H283647 10.673 0.409 11.915 -0.4503 -0.2825 0.4659 9025TIP3 OH283648 0.494 9.111 12.194 -0.2860 0.1421 -0.4349 9025TIP3 H183649 0.544 9.165 12.255 -0.9713 -1.8278 2.0912 9025TIP3 H283650 0.549 9.034 12.179 -1.2006 -0.6079 -0.1183 9026TIP3 OH283651 10.504 9.817 3.136 0.2424 -0.4837 -0.3269 9026TIP3 H183652 10.586 9.768 3.125 -0.3487 -1.9665 1.4104 9026TIP3 H283653 10.503 9.841 3.228 -1.6811 -1.2418 -0.1262 9027TIP3 OH283654 11.922 8.926 7.441 0.2542 -0.0705 0.4086 9027TIP3 H183655 11.931 8.910 7.347 0.6658 1.7538 0.0933 9027TIP3 H283656 11.849 8.870 7.468 1.4241 -2.1878 -0.5488 9028TIP3 OH283657 0.458 7.071 0.425 -0.1819 0.0545 -0.0258 9028TIP3 H183658 0.382 7.018 0.399 0.7038 -1.4112 0.2484 9028TIP3 H283659 0.422 7.139 0.482 -1.1650 -1.2846 1.0113 9029TIP3 OH283660 1.560 4.083 12.753 0.2632 0.3896 -0.1475 9029TIP3 H183661 1.608 4.142 12.811 -0.3229 1.2656 -0.5307 9029TIP3 H283662 1.546 4.134 12.673 -1.1484 0.1026 -0.1072 9030TIP3 OH283663 0.957 7.810 0.400 -0.3024 -0.2498 0.0365 9030TIP3 H183664 0.962 7.894 0.353 -2.7298 1.2539 2.1616 9030TIP3 H283665 0.884 7.764 0.359 -1.7101 0.5988 1.4226 9031TIP3 OH283666 4.061 11.848 3.984 0.3274 -0.2479 0.7985 9031TIP3 H183667 4.023 11.886 4.063 1.2696 0.5286 0.8882 9031TIP3 H283668 4.151 11.826 4.008 0.1511 -1.4841 0.4023 9032TIP3 OH283669 6.856 4.408 2.478 -0.2338 0.9574 -0.1266 9032TIP3 H183670 6.948 4.422 2.500 -0.3498 0.8218 0.4527 9032TIP3 H283671 6.809 4.472 2.532 -0.5644 0.2286 0.4573 9033TIP3 OH283672 11.586 2.547 2.609 0.6174 0.3034 -0.1674 9033TIP3 H183673 11.550 2.625 2.653 -0.4015 0.0447 -0.5368 9033TIP3 H283674 11.583 2.479 2.676 0.9470 0.4137 -0.0334 9034TIP3 OH283675 5.520 2.305 3.412 0.1294 0.1030 0.3519 9034TIP3 H183676 5.500 2.387 3.366 0.4807 -0.8339 -1.5355 9034TIP3 H283677 5.462 2.240 3.372 -0.0931 -0.6194 1.7737 9035TIP3 OH283678 10.320 9.065 4.279 0.3598 0.0655 -0.4877 9035TIP3 H183679 10.353 9.068 4.189 0.1725 -0.8437 -0.5978 9035TIP3 H283680 10.398 9.060 4.334 0.4900 -2.2083 -0.7496 9036TIP3 OH283681 2.314 0.040 9.083 -0.3128 0.2867 0.1055 9036TIP3 H183682 2.304 0.047 9.178 -1.0760 0.0656 0.0505 9036TIP3 H283683 2.326 0.130 9.053 -0.6872 0.4203 0.3518 9037TIP3 OH283684 4.894 9.294 3.852 0.1607 0.2618 -0.3549 9037TIP3 H183685 4.892 9.370 3.793 1.0350 0.0730 -0.6419 9037TIP3 H283686 4.805 9.289 3.887 -0.4783 0.1678 -1.9280 9038TIP3 OH283687 5.267 0.202 9.830 0.2947 0.0910 0.1011 9038TIP3 H183688 5.265 0.297 9.818 -1.2819 -0.1821 -2.1654 9038TIP3 H283689 5.299 0.168 9.747 -1.8060 -1.4799 -0.1327 9039TIP3 OH283690 11.885 10.499 8.472 -0.4720 0.1433 -0.2947 9039TIP3 H183691 11.968 10.510 8.518 0.3303 2.1823 -2.0594 9039TIP3 H283692 11.865 10.586 8.438 -2.3017 -0.7410 -1.6544 9040TIP3 OH283693 10.050 3.344 9.756 -0.0977 -0.1872 0.3767 9040TIP3 H183694 10.077 3.252 9.743 -0.4750 -0.3164 0.5013 9040TIP3 H283695 9.986 3.360 9.687 -0.5415 -0.2318 0.7684 9041TIP3 OH283696 2.230 10.675 3.300 -0.2568 -0.0645 -0.4957 9041TIP3 H183697 2.289 10.634 3.236 -1.3954 -1.2239 -0.8423 9041TIP3 H283698 2.277 10.753 3.329 1.6761 -1.2036 -0.3846 9042TIP3 OH283699 0.793 0.390 1.203 -0.2832 -0.1044 0.6806 9042TIP3 H183700 0.831 0.477 1.206 0.0245 -0.1860 -0.5361 9042TIP3 H283701 0.867 0.330 1.197 -0.5291 -0.3437 -0.2070 9043TIP3 OH283702 10.400 3.159 9.135 -0.8080 0.0168 0.1250 9043TIP3 H183703 10.332 3.102 9.099 -1.4957 0.8464 0.0807 9043TIP3 H283704 10.421 3.119 9.220 -1.0160 -0.5122 -0.0681 9044TIP3 OH283705 11.232 11.538 1.748 -0.3159 -0.1817 -0.0598 9044TIP3 H183706 11.159 11.477 1.753 -1.9752 1.7573 1.0553 9044TIP3 H283707 11.195 11.617 1.709 1.8939 0.0005 -1.9899 9045TIP3 OH283708 2.271 4.913 8.334 0.2939 0.7429 0.0148 9045TIP3 H183709 2.321 4.846 8.287 0.0700 0.0941 0.6844 9045TIP3 H283710 2.310 4.914 8.422 -0.5649 0.5410 0.4116 9046TIP3 OH283711 1.783 7.645 9.662 0.0039 -0.0107 0.0647 9046TIP3 H183712 1.828 7.712 9.714 -1.2209 0.3364 0.7104 9046TIP3 H283713 1.691 7.673 9.662 -1.0854 -3.0671 2.5973 9047TIP3 OH283714 10.645 11.329 8.689 -0.1876 -0.3104 -0.1029 9047TIP3 H183715 10.549 11.330 8.690 -0.2166 -0.8715 -1.1567 9047TIP3 H283716 10.669 11.296 8.776 -0.8153 3.3301 1.6422 9048TIP3 OH283717 1.992 2.516 9.851 -0.1068 -0.3852 0.4583 9048TIP3 H183718 1.957 2.596 9.891 -0.7618 -0.1456 -0.5523 9048TIP3 H283719 1.936 2.501 9.775 0.0046 -1.8143 0.6215 9049TIP3 OH283720 6.514 3.700 10.118 0.0230 -0.1960 -0.0907 9049TIP3 H183721 6.460 3.622 10.102 -1.6487 1.1060 -1.1015 9049TIP3 H283722 6.512 3.748 10.035 0.8886 1.0178 0.5632 9050TIP3 OH283723 9.768 0.689 10.944 0.2109 0.3626 -0.0928 9050TIP3 H183724 9.801 0.639 11.019 -1.9884 0.2981 0.9089 9050TIP3 H283725 9.712 0.628 10.897 -1.1033 1.3232 0.1524 9051TIP3 OH283726 0.574 3.673 1.640 -0.4502 0.4526 -0.0936 9051TIP3 H183727 0.514 3.669 1.565 2.0232 -1.1681 -2.1722 9051TIP3 H283728 0.627 3.594 1.631 -0.0586 0.1727 3.4963 9052TIP3 OH283729 6.275 5.456 12.016 0.0851 -0.1153 0.0804 9052TIP3 H183730 6.195 5.458 12.068 -1.1418 0.4505 -1.7593 9052TIP3 H283731 6.345 5.466 12.080 -1.2348 -1.4198 1.8373 9053TIP3 OH283732 10.488 10.488 2.228 -0.2937 -0.6173 -0.3606 9053TIP3 H183733 10.514 10.517 2.316 -0.8211 1.2229 -0.7863 9053TIP3 H283734 10.405 10.442 2.242 -0.9735 0.6585 0.0006 9054TIP3 OH283735 10.641 2.714 9.375 -0.0845 0.0682 -0.0978 9054TIP3 H183736 10.649 2.619 9.364 2.4779 0.0877 0.9594 9054TIP3 H283737 10.640 2.748 9.285 0.5046 -0.8563 -0.4654 9055TIP3 OH283738 10.079 8.936 4.397 0.1324 -0.1233 0.1713 9055TIP3 H183739 10.072 8.984 4.479 0.3812 0.0026 0.1167 9055TIP3 H283740 10.160 8.967 4.357 -0.3187 0.3023 -0.4387 9056TIP3 OH283741 7.931 8.718 12.102 0.1489 -0.2232 0.0201 9056TIP3 H183742 7.975 8.769 12.170 -1.2359 -0.3131 1.0491 9056TIP3 H283743 7.911 8.635 12.145 -1.1384 -0.1172 -0.3260 9057TIP3 OH283744 8.381 8.577 0.982 -0.5150 0.4947 -0.0651 9057TIP3 H183745 8.419 8.620 0.905 1.0215 -1.4368 -0.4817 9057TIP3 H283746 8.308 8.526 0.948 -0.2370 0.1534 -0.1646 9058TIP3 OH283747 9.243 6.100 9.856 -0.8822 -0.4098 0.7107 9058TIP3 H183748 9.209 6.010 9.851 2.0953 -1.5536 -2.8652 9058TIP3 H283749 9.267 6.122 9.767 0.9578 3.0016 1.8782 9059TIP3 OH283750 3.638 8.380 9.045 -0.6228 -0.8738 -0.8407 9059TIP3 H183751 3.713 8.328 9.015 -0.6336 -0.4371 -1.6492 9059TIP3 H283752 3.672 8.469 9.052 -0.6813 -0.9347 0.2524 9060TIP3 OH283753 10.274 11.562 12.610 -0.4148 -0.2702 -0.4550 9060TIP3 H183754 10.242 11.640 12.655 -1.2294 -0.1123 -1.2609 9060TIP3 H283755 10.284 11.589 12.519 -2.1347 -1.4650 -1.0599 9061TIP3 OH283756 9.537 10.453 3.373 0.3457 -0.2247 0.2850 9061TIP3 H183757 9.476 10.390 3.411 0.3708 -0.1451 0.4573 9061TIP3 H283758 9.610 10.399 3.342 -0.5306 -0.5129 -1.4117 9062TIP3 OH283759 10.071 2.362 10.103 0.0530 0.1257 -0.0362 9062TIP3 H183760 10.119 2.383 10.023 1.2836 -1.0407 0.3714 9062TIP3 H283761 10.005 2.298 10.076 2.4289 -2.6787 0.3061 9063TIP3 OH283762 2.378 3.155 11.617 0.2901 -0.0234 0.5719 9063TIP3 H183763 2.396 3.062 11.624 -2.7419 -0.9196 -1.6492 9063TIP3 H283764 2.435 3.186 11.547 0.3929 -0.4867 0.4505 9064TIP3 OH283765 11.790 4.825 9.000 -0.6070 0.0137 0.1572 9064TIP3 H183766 11.868 4.835 9.054 -0.7898 1.2880 0.2388 9064TIP3 H283767 11.717 4.828 9.062 -0.8314 1.7666 -0.1297 9065TIP3 OH283768 10.835 1.739 9.737 0.1711 0.1418 -0.3093 9065TIP3 H183769 10.911 1.754 9.793 0.7839 2.9400 -1.7037 9065TIP3 H283770 10.770 1.803 9.766 -2.2062 -2.8293 1.5132 9066TIP3 OH283771 0.228 2.561 8.790 -0.0644 0.0755 -0.0255 9066TIP3 H183772 0.320 2.589 8.799 -0.0226 -0.4472 1.3797 9066TIP3 H283773 0.233 2.467 8.773 -0.3456 0.0824 -0.1484 9067TIP3 OH283774 1.190 4.687 1.888 0.7190 -0.4114 -0.2906 9067TIP3 H183775 1.173 4.601 1.848 -1.2084 -0.2994 0.1783 9067TIP3 H283776 1.194 4.747 1.814 -0.0445 -0.6091 -0.5000 9068TIP3 OH283777 0.200 7.916 8.911 0.4709 0.0843 0.0174 9068TIP3 H183778 0.196 7.983 8.843 -0.2909 -0.5560 -0.5792 9068TIP3 H283779 0.111 7.882 8.917 0.5413 0.1067 1.3184 9069TIP3 OH283780 7.505 5.492 8.500 -0.0149 -0.8767 -0.6419 9069TIP3 H183781 7.409 5.493 8.505 0.0007 -1.4587 -0.0693 9069TIP3 H283782 7.534 5.514 8.589 0.3841 -0.5027 -0.8611 9070TIP3 OH283783 8.544 9.037 8.494 -0.0942 0.7090 -0.0760 9070TIP3 H183784 8.606 9.074 8.558 0.2444 -0.9374 0.5876 9070TIP3 H283785 8.599 8.986 8.434 -0.6893 0.0941 -0.1080 9071TIP3 OH283786 6.096 11.682 12.400 -0.0160 0.2239 0.2147 9071TIP3 H183787 6.188 11.707 12.395 0.1668 -0.3141 0.6919 9071TIP3 H283788 6.071 11.700 12.491 -0.7053 1.4234 -0.1962 9072TIP3 OH283789 2.535 2.205 0.525 0.1071 0.8807 0.4741 9072TIP3 H183790 2.549 2.152 0.604 2.0518 0.6365 0.0227 9072TIP3 H283791 2.528 2.295 0.557 -1.2099 0.5916 1.0708 9073TIP3 OH283792 0.025 0.098 9.003 -0.0943 -0.0322 -0.3877 9073TIP3 H183793 0.102 0.130 8.956 -0.2643 0.8942 -0.0547 9073TIP3 H283794 -0.046 0.156 8.976 -0.6969 -0.9153 -0.7382 9074TIP3 OH283795 7.974 5.371 9.942 -0.4222 -0.5621 -0.2793 9074TIP3 H183796 7.944 5.335 9.858 2.1676 -2.6006 -0.4676 9074TIP3 H283797 8.050 5.425 9.918 -0.8535 0.4717 0.6024 9075TIP3 OH283798 5.570 0.058 1.142 -0.4988 0.4726 -0.2073 9075TIP3 H183799 5.638 0.122 1.163 0.0529 0.3170 -1.4759 9075TIP3 H283800 5.602 -0.024 1.180 -1.2588 0.9184 1.5194 9076TIP3 OH283801 8.381 8.317 10.097 0.3918 0.6577 0.5660 9076TIP3 H183802 8.424 8.395 10.061 2.6096 -1.3232 -1.3258 9076TIP3 H283803 8.408 8.316 10.189 1.4767 1.3485 0.2680 9077TIP3 OH283804 3.551 0.401 0.096 -0.4645 -0.0083 -0.2499 9077TIP3 H183805 3.632 0.443 0.122 -0.7390 -0.8529 2.1633 9077TIP3 H283806 3.576 0.312 0.071 -0.5752 -0.1257 0.0487 9078TIP3 OH283807 11.266 7.575 1.447 0.7473 0.7303 0.8069 9078TIP3 H183808 11.260 7.670 1.458 -2.9190 0.9145 -1.2382 9078TIP3 H283809 11.203 7.539 1.510 1.2575 -0.2950 0.7660 9079TIP3 OH283810 0.579 0.266 11.207 0.6476 -0.4377 -0.2753 9079TIP3 H183811 0.521 0.192 11.190 1.1555 -1.0246 0.5247 9079TIP3 H283812 0.654 0.252 11.149 0.2058 0.0975 -0.9974 9080TIP3 OH283813 11.265 9.282 0.870 0.1188 -0.6062 0.0210 9080TIP3 H183814 11.263 9.346 0.799 -0.4751 -0.7803 -0.1191 9080TIP3 H283815 11.311 9.207 0.834 1.5016 0.0114 0.4217 9081TIP3 OH283816 10.250 3.872 3.296 0.6920 -0.1856 -0.8774 9081TIP3 H183817 10.327 3.922 3.323 1.2259 -1.5174 0.2111 9081TIP3 H283818 10.199 3.932 3.242 1.4894 1.3900 0.0650 9082TIP3 OH283819 3.102 1.450 3.708 0.5498 0.0510 -0.2161 9082TIP3 H183820 3.090 1.545 3.704 1.1574 0.0973 -1.1402 9082TIP3 H283821 3.182 1.437 3.759 0.2217 0.0119 0.2940 9083TIP3 OH283822 4.697 10.751 2.490 -0.1633 -0.2684 -0.0805 9083TIP3 H183823 4.633 10.717 2.428 -0.5653 -0.9670 0.6989 9083TIP3 H283824 4.650 10.756 2.573 -0.0802 2.0524 -0.1026 9084TIP3 OH283825 10.996 9.707 9.270 -0.1149 -0.1566 -0.2631 9084TIP3 H183826 10.915 9.733 9.315 -0.6686 2.7108 -2.6010 9084TIP3 H283827 10.970 9.637 9.211 -0.8896 0.6542 -0.9004 9085TIP3 OH283828 10.392 8.813 11.085 -0.0538 -0.1157 0.0517 9085TIP3 H183829 10.479 8.804 11.046 0.0040 1.2395 -0.1928 9085TIP3 H283830 10.343 8.738 11.051 0.7258 -0.3468 -0.6082 9086TIP3 OH283831 0.437 4.207 0.470 0.5026 -0.1099 -0.3189 9086TIP3 H183832 0.448 4.292 0.512 -3.1975 0.9838 -1.1851 9086TIP3 H283833 0.428 4.227 0.377 0.7653 -1.6161 -0.6948 9087TIP3 OH283834 5.264 5.214 0.184 -0.3512 0.0989 0.0131 9087TIP3 H183835 5.352 5.187 0.157 -0.7383 0.5330 -1.7991 9087TIP3 H283836 5.218 5.232 0.102 -1.6381 1.4712 0.9808 9088TIP3 OH283837 0.138 3.701 2.395 -0.3697 0.0486 -0.7118 9088TIP3 H183838 0.162 3.649 2.318 -1.2900 -0.5999 -0.5728 9088TIP3 H283839 0.110 3.785 2.360 1.6436 0.7060 -0.9136 9089TIP3 OH283840 6.218 1.643 10.486 0.1042 -0.9379 0.3657 9089TIP3 H183841 6.277 1.718 10.473 -0.4203 -0.4019 1.0147 9089TIP3 H283842 6.244 1.581 10.418 0.8511 -0.3569 0.0983 9090TIP3 OH283843 10.606 1.120 9.410 0.0399 0.4554 0.1869 9090TIP3 H183844 10.625 1.040 9.361 -2.1763 -0.2056 0.3207 9090TIP3 H283845 10.672 1.183 9.380 1.5069 -1.2478 -0.3025 9091TIP3 OH283846 5.055 5.948 3.568 -0.4745 -0.2510 0.0284 9091TIP3 H183847 5.098 6.030 3.543 0.4077 -0.4583 0.8184 9091TIP3 H283848 5.070 5.889 3.494 -0.2349 -0.0243 -0.1040 9092TIP3 OH283849 7.002 8.320 0.374 0.0598 0.4574 0.7881 9092TIP3 H183850 7.086 8.363 0.393 -1.3779 2.7223 2.6853 9092TIP3 H283851 6.963 8.374 0.305 0.3061 -0.8801 -0.4483 9093TIP3 OH283852 8.176 10.721 12.789 0.1640 -0.4656 -0.2726 9093TIP3 H183853 8.131 10.753 12.711 0.0099 0.7930 0.2988 9093TIP3 H283854 8.137 10.636 12.808 0.3887 -0.9045 -1.7060 9094TIP3 OH283855 11.285 7.038 3.854 0.5211 0.1746 -0.8359 9094TIP3 H183856 11.342 6.962 3.862 0.4892 0.3275 1.8032 9094TIP3 H283857 11.344 7.113 3.859 0.2461 0.3207 0.6034 9095TIP3 OH283858 0.537 6.133 2.798 0.1747 0.5260 -0.1996 9095TIP3 H183859 0.531 6.201 2.731 -2.3897 -0.9547 -1.6301 9095TIP3 H283860 0.582 6.060 2.755 0.4726 0.3195 0.4373 9096TIP3 OH283861 5.755 3.963 8.506 0.3017 -0.3219 0.4032 9096TIP3 H183862 5.681 3.946 8.448 0.4484 1.7863 -0.5021 9096TIP3 H283863 5.753 3.892 8.570 -1.5295 -1.1836 -0.5441 9097TIP3 OH283864 10.820 3.339 4.357 0.1742 -0.2575 -0.3672 9097TIP3 H183865 10.854 3.250 4.354 1.1659 0.0783 0.4092 9097TIP3 H283866 10.830 3.365 4.449 0.5607 0.8945 -0.7246 9098TIP3 OH283867 3.315 0.736 10.710 0.6869 0.3510 0.0794 9098TIP3 H183868 3.376 0.805 10.737 -1.2589 2.3987 -0.5097 9098TIP3 H283869 3.239 0.747 10.766 -0.2501 -0.3542 -1.0000 9099TIP3 OH283870 1.209 7.700 2.735 0.0894 -0.1931 -0.0927 9099TIP3 H183871 1.177 7.682 2.646 -1.7380 -1.9430 0.8447 9099TIP3 H283872 1.247 7.617 2.764 1.6050 0.6444 0.4429 9100TIP3 OH283873 2.928 9.295 12.951 -0.1838 -0.1470 -0.1461 9100TIP3 H183874 2.847 9.285 12.901 -1.6442 -1.0799 2.2237 9100TIP3 H283875 2.967 9.208 12.952 -0.0743 -0.0949 0.2221 9101TIP3 OH283876 1.646 10.290 1.048 0.3502 -0.4142 -0.2412 9101TIP3 H183877 1.669 10.373 1.009 0.8317 0.2366 1.3443 9101TIP3 H283878 1.597 10.313 1.127 1.6622 -1.5500 0.9795 9102TIP3 OH283879 0.516 1.681 10.507 0.3275 -0.1296 -0.5056 9102TIP3 H183880 0.422 1.687 10.524 0.8091 0.8979 2.2759 9102TIP3 H283881 0.529 1.732 10.428 -1.1964 1.6799 0.3369 9103TIP3 OH283882 8.512 7.858 1.475 0.0106 0.1224 -0.4657 9103TIP3 H183883 8.495 7.951 1.494 -0.0721 0.6404 -2.7483 9103TIP3 H283884 8.448 7.811 1.527 1.3877 1.1613 2.3702 9104TIP3 OH283885 11.236 11.758 12.409 0.4330 -0.4086 -0.5119 9104TIP3 H183886 11.259 11.810 12.486 1.5652 -0.6645 -0.6532 9104TIP3 H283887 11.308 11.773 12.347 1.4222 -2.9957 -0.1291 9105TIP3 OH283888 5.838 6.819 12.120 -0.4213 0.4517 -0.9693 9105TIP3 H183889 5.807 6.882 12.055 0.1215 2.4257 0.5630 9105TIP3 H283890 5.816 6.860 12.204 0.4848 -1.1707 0.1004 9106TIP3 OH283891 2.737 10.571 10.134 0.3406 0.2376 0.7130 9106TIP3 H183892 2.769 10.530 10.054 0.6454 1.3305 0.2492 9106TIP3 H283893 2.795 10.538 10.203 -0.5848 -1.5355 0.6839 9107TIP3 OH283894 7.738 8.289 4.249 0.6656 0.0795 -0.4191 9107TIP3 H183895 7.812 8.343 4.220 0.4086 -0.3365 -1.9275 9107TIP3 H283896 7.665 8.351 4.257 0.7765 0.2260 -0.5190 9108TIP3 OH283897 3.835 1.688 11.964 -0.3370 0.0432 0.8106 9108TIP3 H183898 3.926 1.704 11.989 -0.3347 -2.1368 2.5331 9108TIP3 H283899 3.836 1.684 11.869 0.7599 3.0838 0.6022 9109TIP3 OH283900 6.782 0.358 9.091 0.3206 0.5756 0.0069 9109TIP3 H183901 6.806 0.275 9.130 -0.3541 0.6065 0.4943 9109TIP3 H283902 6.847 0.371 9.021 0.6065 -0.2049 0.1183 9110TIP3 OH283903 3.085 5.378 1.303 0.4319 -0.0937 0.1726 9110TIP3 H183904 3.062 5.300 1.251 1.8666 -1.2451 1.1975 9110TIP3 H283905 3.102 5.445 1.237 -0.6466 -0.6655 -0.7447 9111TIP3 OH283906 6.786 1.158 9.514 0.3723 -0.1509 0.3029 9111TIP3 H183907 6.841 1.234 9.532 0.7991 -0.1474 -0.8860 9111TIP3 H283908 6.705 1.174 9.562 0.0613 1.5770 -0.7121 9112TIP3 OH283909 8.699 0.169 1.370 -0.4629 0.0615 -0.1438 9112TIP3 H183910 8.714 0.150 1.463 -1.5240 -0.8856 -0.1519 9112TIP3 H283911 8.634 0.239 1.370 0.5188 0.9963 -0.1716 9113TIP3 OH283912 2.674 8.990 3.969 -0.0323 0.5141 -0.0209 9113TIP3 H183913 2.688 9.042 4.048 4.9058 0.2914 -0.4178 9113TIP3 H283914 2.720 9.038 3.901 -2.2494 -0.4369 -2.3236 9114TIP3 OH283915 11.088 0.315 2.700 0.0245 -0.4995 -0.4212 9114TIP3 H183916 11.077 0.405 2.670 -3.0269 -0.0694 1.6089 9114TIP3 H283917 11.003 0.274 2.686 1.5845 -3.4646 -2.1961 9115TIP3 OH283918 9.012 2.752 9.467 0.4247 -0.3794 0.3805 9115TIP3 H183919 8.961 2.801 9.532 -0.3550 -1.8960 0.9618 9115TIP3 H283920 9.103 2.762 9.495 0.1595 -0.3963 1.2810 9116TIP3 OH283921 11.548 0.801 12.708 0.1572 -0.9395 -0.1406 9116TIP3 H183922 11.603 0.790 12.786 -1.3380 -1.7957 0.8501 9116TIP3 H283923 11.540 0.896 12.697 0.1354 -0.7987 0.9509 9117TIP3 OH283924 1.209 10.752 11.131 -0.4381 -0.3912 -0.2997 9117TIP3 H183925 1.192 10.801 11.050 -1.6873 -1.1216 -0.5048 9117TIP3 H283926 1.211 10.660 11.103 1.4113 -0.5307 0.1525 9118TIP3 OH283927 8.656 2.711 9.318 -0.0218 -0.5765 0.6832 9118TIP3 H183928 8.689 2.668 9.239 -1.0241 -1.0837 0.5285 9118TIP3 H283929 8.572 2.748 9.292 -0.3224 -0.6807 1.4924 9119TIP3 OH283930 10.429 1.193 4.384 -0.0194 0.2777 -0.3455 9119TIP3 H183931 10.457 1.212 4.473 -0.2460 0.1874 -0.2531 9119TIP3 H283932 10.337 1.166 4.394 -0.1344 0.5529 -0.6348 9120TIP3 OH283933 11.908 8.080 12.301 0.6252 -0.0403 -0.9270 9120TIP3 H183934 11.936 8.057 12.213 1.6710 -0.2937 -0.5513 9120TIP3 H283935 11.873 7.998 12.338 2.4927 -0.5962 -0.2783 9121TIP3 OH283936 4.020 9.337 11.822 -0.5638 0.5101 -0.3555 9121TIP3 H183937 3.947 9.372 11.872 -1.2816 0.9030 -1.6279 9121TIP3 H283938 4.091 9.400 11.835 0.4053 -1.0494 2.7853 9122TIP3 OH283939 5.317 4.307 3.423 -0.5045 0.2623 -0.1678 9122TIP3 H183940 5.241 4.320 3.366 -1.2314 -0.2153 0.6828 9122TIP3 H283941 5.283 4.260 3.499 0.7738 -0.5960 -0.0949 9123TIP3 OH283942 7.988 7.246 10.191 -0.3000 -0.4732 -0.6689 9123TIP3 H183943 8.055 7.202 10.244 -0.0195 -0.3960 -0.9609 9123TIP3 H283944 7.997 7.339 10.214 -1.3513 -0.6273 0.4707 9124TIP3 OH283945 6.744 11.508 9.111 -0.4035 -0.1412 0.2174 9124TIP3 H183946 6.824 11.480 9.065 1.0061 2.8103 0.5948 9124TIP3 H283947 6.770 11.511 9.203 -1.1319 0.3196 0.4078 9125TIP3 OH283948 5.329 9.894 2.729 0.4083 -0.1066 0.7530 9125TIP3 H183949 5.406 9.861 2.776 -0.0067 -0.6470 1.0694 9125TIP3 H283950 5.276 9.816 2.712 0.3255 0.1524 -0.2006 9126TIP3 OH283951 6.631 7.584 1.105 0.1538 0.3381 -0.3958 9126TIP3 H183952 6.668 7.649 1.165 0.4334 2.0807 -2.3445 9126TIP3 H283953 6.696 7.514 1.103 0.2573 0.3609 1.1027 9127TIP3 OH283954 9.913 10.984 2.552 -0.3266 0.2279 -0.0040 9127TIP3 H183955 10.006 11.003 2.543 -0.1990 -0.1530 0.4274 9127TIP3 H283956 9.893 11.004 2.644 -0.0390 -2.1512 0.6581 9128TIP3 OH283957 6.374 3.869 11.523 -0.3613 0.0250 -0.1745 9128TIP3 H183958 6.375 3.881 11.428 -2.1204 -1.4432 -0.4395 9128TIP3 H283959 6.372 3.774 11.534 0.8334 0.1534 1.3812 9129TIP3 OH283960 10.013 3.991 3.215 0.1834 -0.2153 0.0174 9129TIP3 H183961 9.979 3.902 3.219 0.4024 -0.3347 -0.5722 9129TIP3 H283962 10.014 4.021 3.305 2.4353 -1.7128 0.5836 9130TIP3 OH283963 2.868 2.560 1.651 -0.3579 0.2328 -0.3283 9130TIP3 H183964 2.852 2.637 1.707 0.6905 0.4487 -0.3039 9130TIP3 H283965 2.833 2.586 1.565 1.3834 1.4003 -0.7514 9131TIP3 OH283966 7.098 1.361 2.365 1.0397 -0.3032 0.1720 9131TIP3 H183967 7.176 1.405 2.333 2.3934 -1.6696 1.4458 9131TIP3 H283968 7.071 1.412 2.442 2.0493 -1.0856 1.0800 9132TIP3 OH283969 6.737 8.194 9.335 0.4003 0.1147 -0.3189 9132TIP3 H183970 6.646 8.173 9.358 -0.2376 2.5551 -0.3171 9132TIP3 H283971 6.780 8.109 9.326 -1.7173 -1.0956 0.3197 9133TIP3 OH283972 0.969 8.835 2.716 0.0655 0.2822 0.3359 9133TIP3 H183973 0.934 8.755 2.677 0.3816 1.1763 -1.9767 9133TIP3 H283974 0.899 8.867 2.773 -0.9724 -0.4769 -0.4715 9134TIP3 OH283975 9.359 9.212 10.652 0.5654 0.4075 -0.2820 9134TIP3 H183976 9.318 9.292 10.683 -2.4387 -0.5880 -1.3513 9134TIP3 H283977 9.319 9.142 10.703 2.2939 -0.5527 -0.1546 9135TIP3 OH283978 3.386 5.735 1.406 0.0216 0.4987 -0.0023 9135TIP3 H183979 3.332 5.660 1.380 0.3600 0.4448 -0.5623 9135TIP3 H283980 3.349 5.809 1.358 -0.6174 0.8030 0.9156 9136TIP3 OH283981 0.283 10.803 11.173 -0.2323 -0.1280 0.1141 9136TIP3 H183982 0.206 10.754 11.143 0.0945 0.1426 -1.2084 9136TIP3 H283983 0.247 10.870 11.231 -1.0915 0.5076 -1.1341 9137TIP3 OH283984 11.364 5.322 8.546 -0.0101 -0.5658 -0.2120 9137TIP3 H183985 11.415 5.401 8.528 1.9751 -1.2325 1.9420 9137TIP3 H283986 11.344 5.286 8.459 -2.0595 2.8184 -1.3404 9138TIP3 OH283987 8.249 10.250 3.010 -0.2464 0.3120 -0.3035 9138TIP3 H183988 8.296 10.331 3.030 -1.5338 1.0607 -0.2200 9138TIP3 H283989 8.318 10.186 2.993 0.7998 1.5375 -0.8197 9139TIP3 OH283990 7.038 10.314 4.412 0.2483 -0.5000 0.2116 9139TIP3 H183991 7.051 10.251 4.483 1.3017 -1.9130 -1.1727 9139TIP3 H283992 7.121 10.316 4.365 -1.0559 -1.3887 -2.3572 9140TIP3 OH283993 4.205 0.209 12.853 -0.0793 -0.1858 0.6418 9140TIP3 H183994 4.287 0.170 12.882 0.1594 0.0168 0.2531 9140TIP3 H283995 4.162 0.240 12.933 -0.9223 -2.4468 1.1343 9141TIP3 OH283996 3.901 6.591 10.370 -0.6241 -0.4821 0.4242 9141TIP3 H183997 3.868 6.611 10.457 3.2781 0.7347 1.8687 9141TIP3 H283998 3.950 6.510 10.381 -1.1462 -1.0263 -1.0098 9142TIP3 OH283999 7.562 1.776 12.377 -0.1349 -0.0525 -0.0799 9142TIP3 H184000 7.480 1.728 12.369 -0.6565 0.4649 1.6970 9142TIP3 H284001 7.622 1.732 12.316 -1.8017 -0.2037 -1.6957 9143TIP3 OH284002 4.661 6.319 11.559 0.0370 0.6748 0.2207 9143TIP3 H184003 4.678 6.258 11.631 -0.2465 1.8385 1.3109 9143TIP3 H284004 4.745 6.361 11.543 -0.2116 1.4608 0.8925 9144TIP3 OH284005 2.488 7.500 2.935 -0.0407 -0.1054 -0.2239 9144TIP3 H184006 2.432 7.556 2.881 -0.0325 -0.3447 -0.4785 9144TIP3 H284007 2.575 7.510 2.897 -0.0902 -0.5177 -0.4498 9145TIP3 OH284008 8.317 3.506 10.139 -0.2869 -0.0912 -0.1307 9145TIP3 H184009 8.362 3.590 10.130 -0.6374 0.0492 -0.6059 9145TIP3 H284010 8.378 3.451 10.188 -1.0806 1.2244 2.5554 9146TIP3 OH284011 1.969 4.820 0.829 -0.1952 0.2747 -0.3808 9146TIP3 H184012 1.983 4.807 0.923 -3.4172 -0.9795 0.0427 9146TIP3 H284013 1.917 4.900 0.823 1.5418 1.4019 -1.3304 9147TIP3 OH284014 5.444 10.524 1.093 0.0495 0.1066 -0.1538 9147TIP3 H184015 5.413 10.568 1.172 -1.5793 0.9893 -1.2168 9147TIP3 H284016 5.447 10.431 1.116 0.3427 0.4269 1.1577 9148TIP3 OH284017 0.860 6.493 11.728 -0.1924 0.6414 -0.3681 9148TIP3 H184018 0.839 6.421 11.789 0.2741 -0.2440 -1.2266 9148TIP3 H284019 0.806 6.566 11.758 -1.2030 -0.2721 0.1121 9149TIP3 OH284020 1.396 11.277 1.634 0.2919 0.2496 -0.0948 9149TIP3 H184021 1.402 11.288 1.539 1.9869 0.9056 0.0677 9149TIP3 H284022 1.426 11.187 1.649 0.9567 0.4676 -0.1007 9150TIP3 OH284023 5.408 11.620 1.165 -0.1739 0.5027 -0.4543 9150TIP3 H184024 5.473 11.626 1.094 -0.5896 -0.1267 -0.9023 9150TIP3 H284025 5.375 11.530 1.159 -0.2094 0.4357 0.5577 9151TIP3 OH284026 5.225 0.084 2.477 0.6446 -0.1070 -0.2783 9151TIP3 H184027 5.178 0.165 2.495 -1.5382 -0.3292 -4.0000 9151TIP3 H284028 5.298 0.110 2.421 2.1546 -0.3889 1.4597 9152TIP3 OH284029 8.172 8.346 4.305 0.1803 0.4038 0.6940 9152TIP3 H184030 8.267 8.335 4.305 0.1311 -0.1141 1.5192 9152TIP3 H284031 8.137 8.257 4.294 -0.2150 0.5341 0.8541 9153TIP3 OH284032 9.114 5.400 3.395 -0.2163 0.0996 -0.1140 9153TIP3 H184033 9.205 5.425 3.414 -0.6537 1.1108 0.7100 9153TIP3 H284034 9.122 5.329 3.331 1.1375 0.6140 -0.5501 9154TIP3 OH284035 4.732 6.512 12.819 -0.1874 -0.1070 0.0297 9154TIP3 H184036 4.747 6.483 12.729 0.8330 -2.9989 0.9862 9154TIP3 H284037 4.670 6.448 12.855 2.4743 -1.6114 2.4289 9155TIP3 OH284038 9.594 4.469 12.564 0.4268 0.1603 -0.6849 9155TIP3 H184039 9.553 4.504 12.643 1.3922 -0.0726 -0.0561 9155TIP3 H284040 9.549 4.513 12.492 0.1318 1.0508 0.0194 9156TIP3 OH284041 5.702 7.764 4.027 -0.7376 -0.0004 0.6658 9156TIP3 H184042 5.647 7.692 3.995 1.1736 -1.1570 -0.1511 9156TIP3 H284043 5.675 7.776 4.118 -0.7452 -2.1276 0.9888 9157TIP3 OH284044 6.825 10.634 2.212 0.0417 0.1294 -0.1169 9157TIP3 H184045 6.812 10.573 2.138 2.5330 -1.3930 0.5782 9157TIP3 H284046 6.742 10.630 2.260 -0.4202 -1.5767 -0.9322 9158TIP3 OH284047 7.552 9.050 3.487 0.2532 0.7361 0.6441 9158TIP3 H184048 7.562 9.117 3.554 0.8693 1.0709 0.2232 9158TIP3 H284049 7.637 9.006 3.485 0.1951 0.6468 0.1674 9159TIP3 OH284050 8.758 5.710 1.673 0.1518 -0.6567 -0.4777 9159TIP3 H184051 8.815 5.713 1.750 -2.5651 2.6269 1.7190 9159TIP3 H284052 8.694 5.641 1.693 0.1289 -0.5826 -0.2881 9160TIP3 OH284053 9.744 7.629 8.443 0.0658 0.0628 0.4867 9160TIP3 H184054 9.711 7.564 8.504 -1.8963 1.7015 1.3058 9160TIP3 H284055 9.690 7.618 8.365 1.5797 -1.0453 -0.4633 9161TIP3 OH284056 3.696 3.286 12.763 0.0901 -0.2881 -0.3343 9161TIP3 H184057 3.681 3.227 12.688 0.1986 -0.5110 -0.1813 9161TIP3 H284058 3.735 3.364 12.724 0.4823 -0.5464 -0.4685 9162TIP3 OH284059 4.509 7.509 1.986 0.4445 0.3082 0.2898 9162TIP3 H184060 4.576 7.492 1.920 0.6877 -1.3781 0.9127 9162TIP3 H284061 4.441 7.443 1.970 -0.8410 1.6419 0.0091 9163TIP3 OH284062 0.372 8.191 12.390 0.8249 -0.2997 0.4492 9163TIP3 H184063 0.350 8.130 12.320 1.4305 0.7590 -0.7064 9163TIP3 H284064 0.462 8.217 12.373 0.8119 0.3752 1.3178 9164TIP3 OH284065 11.814 0.147 8.556 0.2821 -0.1433 -0.2056 9164TIP3 H184066 11.853 0.155 8.469 1.2301 0.0032 0.2276 9164TIP3 H284067 11.719 0.146 8.539 0.4262 0.8041 -1.1686 9165TIP3 OH284068 6.869 9.151 3.241 0.0410 -0.2469 -0.1783 9165TIP3 H184069 6.897 9.062 3.222 -1.2248 -0.4879 -1.1051 9165TIP3 H284070 6.878 9.160 3.335 0.2625 -1.3329 -0.0839 9166TIP3 OH284071 4.078 3.196 8.053 0.2343 -0.0230 0.5089 9166TIP3 H184072 4.035 3.110 8.054 1.8770 -0.9028 1.6443 9166TIP3 H284073 4.171 3.176 8.064 0.7117 1.9024 0.3588 9167TIP3 OH284074 11.337 11.010 12.686 0.2884 -0.1242 0.5843 9167TIP3 H184075 11.411 10.951 12.702 0.9054 0.7946 1.1765 9167TIP3 H284076 11.263 10.966 12.728 0.6988 -0.5625 0.8654 9168TIP3 OH284077 5.556 11.585 0.642 -0.3307 -0.3316 -0.2615 9168TIP3 H184078 5.557 11.494 0.672 -1.1090 -0.2795 -0.0542 9168TIP3 H284079 5.571 11.579 0.548 0.9639 -0.5778 -0.0572 9169TIP3 OH284080 1.380 9.983 12.372 0.7178 0.0635 0.0638 9169TIP3 H184081 1.358 10.061 12.424 0.8537 0.7149 -0.8311 9169TIP3 H284082 1.302 9.928 12.377 0.5772 0.3031 0.6060 9170TIP3 OH284083 7.525 7.254 1.906 0.3403 -0.0030 -0.5623 9170TIP3 H184084 7.544 7.209 1.988 -0.6014 -1.0173 -0.8646 9170TIP3 H284085 7.491 7.339 1.933 1.7054 0.3834 0.0374 9171TIP3 OH284086 10.536 5.768 12.022 0.0646 -0.1075 -0.2362 9171TIP3 H184087 10.477 5.695 12.007 0.0643 -0.4592 1.3160 9171TIP3 H284088 10.518 5.829 11.950 -0.2755 -1.3826 -1.2806 9172TIP3 OH284089 8.779 7.188 1.248 0.2179 -0.2003 0.6613 9172TIP3 H184090 8.735 7.137 1.181 1.2678 -0.6161 0.2551 9172TIP3 H284091 8.790 7.275 1.209 -0.2774 -0.0811 0.7846 9173TIP3 OH284092 0.072 10.042 8.280 0.7740 -0.1191 0.1342 9173TIP3 H184093 0.156 9.995 8.277 1.3915 1.0081 -1.6319 9173TIP3 H284094 0.064 10.083 8.194 -1.8376 -0.5523 0.0750 9174TIP3 OH284095 9.140 7.042 3.990 0.1214 -0.0311 -0.7743 9174TIP3 H184096 9.069 7.062 4.051 -1.2796 0.3352 -2.4391 9174TIP3 H284097 9.166 7.127 3.954 -0.0648 -0.3572 -1.7206 9175TIP3 OH284098 1.675 2.504 1.385 -0.7047 0.1523 -0.2014 9175TIP3 H184099 1.707 2.440 1.321 0.2317 0.9200 -0.5039 9175TIP3 H284100 1.601 2.546 1.341 -1.7971 -1.1872 0.2670 9176TIP3 OH284101 0.812 3.265 8.806 -0.2179 0.2592 -0.1338 9176TIP3 H184102 0.817 3.225 8.719 -1.5322 -2.6707 1.0302 9176TIP3 H284103 0.736 3.323 8.802 -1.2153 -1.0369 -0.5332 9177TIP3 OH284104 1.760 0.323 2.568 0.0484 0.3478 0.2892 9177TIP3 H184105 1.839 0.363 2.604 1.1179 -1.7663 0.4098 9177TIP3 H284106 1.719 0.279 2.643 1.3466 -2.5698 -0.5653 9178TIP3 OH284107 8.046 3.051 1.336 0.0509 0.1402 -0.7701 9178TIP3 H184108 8.077 3.034 1.426 -0.7934 -0.9608 -0.6733 9178TIP3 H284109 8.000 2.971 1.311 -0.1622 0.6350 -2.0116 9179TIP3 OH284110 6.280 2.105 8.112 -0.1701 -0.5112 -0.3782 9179TIP3 H184111 6.370 2.140 8.106 -0.6619 0.5703 -2.7299 9179TIP3 H284112 6.292 2.011 8.124 1.3616 -0.5799 -1.8832 9180TIP3 OH284113 9.493 6.578 12.060 -0.1590 -0.0364 -0.5342 9180TIP3 H184114 9.460 6.645 12.118 3.0651 0.7244 0.6474 9180TIP3 H284115 9.471 6.608 11.972 -0.5898 1.5119 0.0809 9181TIP3 OH284116 6.812 4.511 1.133 0.0838 -0.1169 0.1177 9181TIP3 H184117 6.770 4.451 1.071 0.8417 -1.0165 0.4376 9181TIP3 H284118 6.811 4.463 1.216 3.2637 -0.9970 -0.2038 9182TIP3 OH284119 9.844 3.913 12.732 -0.0684 0.2420 -0.6662 9182TIP3 H184120 9.802 3.972 12.669 0.4297 -0.4346 -1.6586 9182TIP3 H284121 9.912 3.967 12.772 0.2214 0.4303 -1.3888 9183TIP3 OH284122 9.716 10.229 3.644 -0.8629 0.2300 0.0119 9183TIP3 H184123 9.762 10.304 3.681 0.9398 0.0348 -1.6499 9183TIP3 H284124 9.758 10.215 3.559 -1.6096 -2.2250 -0.0405 9184TIP3 OH284125 10.126 9.468 10.513 0.2991 -0.2686 0.7774 9184TIP3 H184126 10.076 9.468 10.431 1.6255 0.2947 -0.0619 9184TIP3 H284127 10.102 9.385 10.555 -0.0409 -0.7963 -0.4109 9185TIP3 OH284128 1.614 10.178 3.432 -0.0464 -0.0864 -0.4662 9185TIP3 H184129 1.629 10.251 3.372 -0.1853 1.2855 1.1008 9185TIP3 H284130 1.519 10.175 3.443 -0.2280 -1.7752 -1.9687 9186TIP3 OH284131 6.825 7.137 4.098 0.1403 0.4127 0.5626 9186TIP3 H184132 6.886 7.204 4.129 1.1010 0.1920 -0.7636 9186TIP3 H284133 6.758 7.187 4.051 0.8097 0.4693 -0.3515 9187TIP3 OH284134 0.162 3.443 3.933 -0.4249 0.3660 0.2536 9187TIP3 H184135 0.112 3.425 3.853 -0.2556 -0.5871 0.3600 9187TIP3 H284136 0.158 3.539 3.941 -0.3205 0.4955 -0.9710 9188TIP3 OH284137 9.042 6.995 9.705 0.1383 -0.0887 -0.1755 9188TIP3 H184138 8.970 6.936 9.728 0.4951 -0.2965 0.4556 9188TIP3 H284139 9.029 7.015 9.613 -0.6212 -0.2724 -0.1153 9189TIP3 OH284140 5.557 10.861 12.089 -0.4357 -0.0284 0.1821 9189TIP3 H184141 5.614 10.786 12.106 -0.9884 -0.0725 2.0908 9189TIP3 H284142 5.472 10.835 12.123 -1.5606 0.1887 -2.2603 9190TIP3 OH284143 3.280 2.669 2.990 -0.7045 -0.4039 -0.2426 9190TIP3 H184144 3.357 2.665 3.048 0.9802 0.4885 -2.2847 9190TIP3 H284145 3.215 2.717 3.040 0.0033 -1.2337 1.5888 9191TIP3 OH284146 8.900 0.163 2.454 0.1427 -0.2009 -0.0926 9191TIP3 H184147 8.818 0.190 2.495 0.5325 1.3025 -0.2756 9191TIP3 H284148 8.883 0.170 2.360 0.9032 1.4779 -0.1221 9192TIP3 OH284149 6.958 2.845 11.657 -0.0045 0.6766 -0.8826 9192TIP3 H184150 7.019 2.862 11.585 0.1119 1.8645 -0.5401 9192TIP3 H284151 6.888 2.909 11.644 -1.8816 -1.4913 -1.9928 9193TIP3 OH284152 8.639 5.387 11.676 0.1457 -0.4597 -0.3409 9193TIP3 H184153 8.709 5.451 11.662 0.7555 -0.9626 0.3020 9193TIP3 H284154 8.655 5.319 11.610 1.3788 -1.4659 0.9016 9194TIP3 OH284155 3.609 2.387 4.795 -0.1149 -0.3665 0.1038 9194TIP3 H184156 3.553 2.456 4.831 2.2522 1.3556 0.7390 9194TIP3 H284157 3.648 2.345 4.872 -1.2974 -2.2986 -0.2890 9195TIP3 OH284158 2.397 6.695 8.882 0.1681 0.1400 -0.0017 9195TIP3 H184159 2.310 6.734 8.887 -1.3953 -3.1508 1.5809 9195TIP3 H284160 2.409 6.675 8.789 -0.9120 0.4086 -0.2145 9196TIP3 OH284161 5.471 6.284 4.700 0.3245 -0.2261 0.5203 9196TIP3 H184162 5.487 6.205 4.752 0.6571 -0.2599 0.3660 9196TIP3 H284163 5.399 6.259 4.642 1.9283 -1.1971 -1.1527 9197TIP3 OH284164 2.397 0.031 8.266 0.1516 -0.5406 0.2158 9197TIP3 H184165 2.433 0.119 8.271 -0.8318 -0.1168 0.0145 9197TIP3 H284166 2.303 0.044 8.253 -0.2800 -1.6058 1.9247 9198TIP3 OH284167 1.749 8.374 8.907 -0.0620 -0.2960 0.2717 9198TIP3 H184168 1.760 8.302 8.845 0.6074 -1.0807 1.2743 9198TIP3 H284169 1.761 8.334 8.993 2.4313 1.3327 0.7937 9199TIP3 OH284170 10.515 8.921 10.189 0.0972 0.2225 0.4896 9199TIP3 H184171 10.518 8.839 10.140 -1.6982 0.4595 -0.1201 9199TIP3 H284172 10.486 8.895 10.277 -1.9864 0.2835 -0.1154 9200TIP3 OH284173 4.494 3.431 11.586 0.0678 0.5195 0.6084 9200TIP3 H184174 4.435 3.482 11.642 -0.3177 1.5526 -0.6723 9200TIP3 H284175 4.540 3.497 11.534 1.5198 -0.3335 0.7577 9201TIP3 OH284176 8.936 5.774 3.415 0.0073 -0.8409 0.2847 9201TIP3 H184177 8.986 5.718 3.474 -0.1555 -0.5095 0.7428 9201TIP3 H284178 8.957 5.863 3.443 -0.2250 -0.6837 -0.0332 9202TIP3 OH284179 0.974 3.873 11.345 -0.3387 0.0838 0.5186 9202TIP3 H184180 0.925 3.827 11.276 1.4130 0.5113 -1.1068 9202TIP3 H284181 1.020 3.942 11.298 0.6734 0.5961 2.2075 9203TIP3 OH284182 1.418 1.150 12.726 -0.4937 0.1821 0.0115 9203TIP3 H184183 1.456 1.063 12.738 -0.1379 0.4738 1.0996 9203TIP3 H284184 1.324 1.134 12.722 -0.5113 -0.1707 1.3125 9204TIP3 OH284185 7.456 6.318 11.499 0.0738 0.8095 -0.9653 9204TIP3 H184186 7.511 6.346 11.572 0.2606 0.9572 -1.1596 9204TIP3 H284187 7.515 6.267 11.443 -0.2389 0.1001 -0.6596 9205TIP3 OH284188 7.590 11.512 9.820 0.4264 -0.2461 -0.0998 9205TIP3 H184189 7.615 11.562 9.897 0.4273 0.2076 -0.3923 9205TIP3 H284190 7.504 11.475 9.841 -0.4778 1.4703 -0.6065 9206TIP3 OH284191 2.171 3.731 12.056 0.4623 0.2656 0.5117 9206TIP3 H184192 2.157 3.637 12.051 -0.5682 0.4675 -1.0954 9206TIP3 H284193 2.125 3.758 12.136 -0.1863 -0.4488 0.3902 9207TIP3 OH284194 4.729 7.315 10.344 0.1722 0.4182 0.0774 9207TIP3 H184195 4.722 7.312 10.439 0.8131 -0.1073 0.1130 9207TIP3 H284196 4.665 7.250 10.313 0.2038 0.3479 0.1600 9208TIP3 OH284197 7.886 2.083 11.831 -0.1062 0.0256 -0.3121 9208TIP3 H184198 7.958 2.146 11.837 -0.4288 0.3413 0.3528 9208TIP3 H284199 7.820 2.128 11.777 -0.8512 0.7883 1.1739 9209TIP3 OH284200 5.850 4.469 2.387 -0.3394 0.2172 -0.2075 9209TIP3 H184201 5.788 4.401 2.362 0.3057 -1.0064 1.3681 9209TIP3 H284202 5.934 4.425 2.392 0.5075 1.6180 -1.2216 9210TIP3 OH284203 9.578 8.745 8.581 -0.2532 -0.2638 -0.1902 9210TIP3 H184204 9.658 8.705 8.547 0.1098 0.4029 -0.1399 9210TIP3 H284205 9.603 8.781 8.665 -0.1894 1.2925 -0.8376 9211TIP3 OH284206 2.539 1.991 0.730 0.3028 -0.2576 -0.4058 9211TIP3 H184207 2.460 1.968 0.779 0.6322 -0.1135 0.2068 9211TIP3 H284208 2.557 1.914 0.676 0.2487 -0.6425 0.1184 9212TIP3 OH284209 5.822 5.389 9.286 -0.2909 -0.0025 0.4449 9212TIP3 H184210 5.903 5.380 9.238 -0.1795 1.9288 0.2222 9212TIP3 H284211 5.848 5.422 9.372 -0.8646 1.3201 0.1346 9213TIP3 OH284212 10.599 9.967 0.491 0.2317 0.0123 0.2128 9213TIP3 H184213 10.678 10.018 0.507 3.4640 -4.7120 1.1719 9213TIP3 H284214 10.566 9.946 0.578 1.3039 -2.5775 0.0701 9214TIP3 OH284215 10.487 11.838 4.535 0.4692 -0.0299 0.3812 9214TIP3 H184216 10.536 11.757 4.547 -1.5778 -1.3587 0.2445 9214TIP3 H284217 10.463 11.839 4.443 -2.1290 -0.9416 0.9529 9215TIP3 OH284218 10.701 6.746 -0.010 0.1863 0.2380 0.4571 9215TIP3 H184219 10.676 6.742 0.082 -0.0308 0.0380 0.3888 9215TIP3 H284220 10.688 6.838 -0.035 -0.1261 0.2110 0.5205 9216TIP3 OH284221 11.724 1.562 12.245 -0.0491 0.0394 0.1364 9216TIP3 H184222 11.644 1.531 12.288 0.5097 -0.7696 0.5939 9216TIP3 H284223 11.692 1.608 12.167 -1.1163 2.0198 1.6291 9217TIP3 OH284224 11.743 6.605 2.584 0.1060 0.1787 0.2079 9217TIP3 H184225 11.767 6.667 2.515 0.6124 2.0150 1.9314 9217TIP3 H284226 11.809 6.536 2.579 1.0112 1.0526 -0.2040 9218TIP3 OH284227 5.200 9.237 10.981 -0.0607 -0.1582 -0.3444 9218TIP3 H184228 5.191 9.302 11.052 2.4674 1.3283 -1.2270 9218TIP3 H284229 5.111 9.212 10.960 -0.9688 -0.1115 2.8344 9219TIP3 OH284230 7.292 1.072 3.924 0.3541 -0.6013 -0.0139 9219TIP3 H184231 7.303 1.007 3.854 -0.0063 -0.5815 -0.0896 9219TIP3 H284232 7.381 1.085 3.958 0.7401 0.2779 -1.2757 9220TIP3 OH284233 0.196 6.001 1.490 0.6747 0.1465 -0.2240 9220TIP3 H184234 0.155 5.984 1.575 1.0162 2.3387 0.4519 9220TIP3 H284235 0.145 5.949 1.428 -0.0686 -0.9142 1.2075 9221TIP3 OH284236 1.292 5.949 11.834 0.0253 -0.4665 -0.2462 9221TIP3 H184237 1.273 5.958 11.741 -0.0573 -0.9770 -0.2770 9221TIP3 H284238 1.300 6.040 11.865 0.3912 -0.3031 -0.8120 9222TIP3 OH284239 10.719 8.148 1.951 -0.5847 0.0342 -0.5703 9222TIP3 H184240 10.664 8.070 1.944 -1.2300 0.5706 -2.1046 9222TIP3 H284241 10.796 8.128 1.898 -0.2731 0.0664 -0.1351 9223TIP3 OH284242 4.646 5.454 2.329 -0.2082 -0.1468 0.1871 9223TIP3 H184243 4.682 5.498 2.252 -0.9018 0.4260 0.1797 9223TIP3 H284244 4.667 5.512 2.402 -1.4068 0.3808 0.1353 9224TIP3 OH284245 8.729 6.367 0.496 -0.7845 -0.3631 -0.4559 9224TIP3 H184246 8.814 6.408 0.515 -1.2971 1.4540 -1.8097 9224TIP3 H284247 8.744 6.320 0.414 -1.2055 0.4073 -0.9828 9225TIP3 OH284248 0.703 0.269 12.374 0.3185 0.0485 0.4275 9225TIP3 H184249 0.782 0.246 12.325 -0.9224 -2.8382 -0.4852 9225TIP3 H284250 0.652 0.324 12.314 1.2536 1.2569 0.7188 9226TIP3 OH284251 10.200 4.506 10.240 0.0127 -0.9203 0.8215 9226TIP3 H184252 10.205 4.455 10.321 0.3860 -1.1183 0.6762 9226TIP3 H284253 10.132 4.464 10.189 2.5184 -3.4032 -0.7431 9227TIP3 OH284254 5.481 7.476 1.349 -0.4714 0.3946 -0.4065 9227TIP3 H184255 5.430 7.501 1.272 -2.2329 -0.0857 0.5303 9227TIP3 H284256 5.473 7.381 1.354 -0.0523 0.3799 0.1442 9228TIP3 OH284257 7.249 5.303 10.633 -0.4960 -0.3024 -0.4993 9228TIP3 H184258 7.339 5.324 10.608 -0.2392 -0.1315 0.5045 9228TIP3 H284259 7.196 5.367 10.587 0.1828 1.8611 1.5163 9229TIP3 OH284260 0.185 0.321 0.099 0.0118 -0.0700 0.0852 9229TIP3 H184261 0.227 0.248 0.055 -0.7134 0.3794 -1.4166 9229TIP3 H284262 0.130 0.281 0.167 -1.9485 -1.1271 -2.0072 9230TIP3 OH284263 11.817 3.786 12.205 0.4040 0.3370 0.4635 9230TIP3 H184264 11.873 3.855 12.168 2.0640 -0.7447 0.8699 9230TIP3 H284265 11.875 3.711 12.215 -1.6781 -1.6478 -1.3276 9231TIP3 OH284266 4.260 9.350 3.822 0.3013 -0.3522 -0.1037 9231TIP3 H184267 4.258 9.262 3.785 1.1146 -0.4714 0.1166 9231TIP3 H284268 4.352 9.377 3.815 -0.1576 1.0138 -1.3823 9232TIP3 OH284269 7.596 3.853 12.427 0.6004 0.7021 -0.3801 9232TIP3 H184270 7.534 3.906 12.478 0.9343 2.1588 -1.4296 9232TIP3 H284271 7.557 3.848 12.340 0.8474 -0.3674 -0.4459 9233TIP3 OH284272 7.662 8.091 9.619 -0.2093 -0.8773 0.1660 9233TIP3 H184273 7.602 8.033 9.665 0.0774 -1.1160 0.2469 9233TIP3 H284274 7.708 8.034 9.557 0.4065 -0.8407 0.5729 9234TIP3 OH284275 4.675 2.943 2.770 -0.1267 0.3048 0.3944 9234TIP3 H184276 4.632 2.974 2.850 -0.3247 -1.6815 1.1114 9234TIP3 H284277 4.612 2.882 2.732 1.7432 -2.3088 1.1967 9235TIP3 OH284278 0.688 7.478 10.782 -0.1918 0.0201 -0.0997 9235TIP3 H184279 0.724 7.562 10.811 -2.1157 0.9247 -0.1770 9235TIP3 H284280 0.738 7.457 10.703 1.2631 0.3627 0.6937 9236TIP3 OH284281 2.420 5.438 10.854 0.3600 -0.2594 -0.8402 9236TIP3 H184282 2.449 5.525 10.825 0.8502 0.5000 1.6681 9236TIP3 H284283 2.499 5.384 10.852 0.7312 0.2026 0.4030 9237TIP3 OH284284 2.665 11.192 0.960 0.5800 -0.6894 -0.0857 9237TIP3 H184285 2.584 11.210 1.009 0.8946 -4.0647 1.9949 9237TIP3 H284286 2.635 11.157 0.876 -0.0088 1.0785 -0.6658 9238TIP3 OH284287 2.346 9.594 4.795 0.0289 -0.2845 -0.1478 9238TIP3 H184288 2.316 9.594 4.886 1.1796 -0.5929 0.2463 9238TIP3 H284289 2.360 9.687 4.775 1.3255 -0.3112 0.5391 9239TIP3 OH284290 3.792 4.333 9.096 0.6408 -0.3279 -0.3926 9239TIP3 H184291 3.787 4.277 9.018 -0.6954 -1.8274 0.6950 9239TIP3 H284292 3.719 4.303 9.151 1.2890 0.9823 1.2443 9240TIP3 OH284293 1.792 4.813 4.732 0.1876 -0.2683 -0.0669 9240TIP3 H184294 1.813 4.766 4.652 -0.6799 0.4162 -0.7209 9240TIP3 H284295 1.719 4.870 4.708 -1.2689 -1.3155 1.6541 9241TIP3 OH284296 10.803 1.607 10.855 0.0595 0.1812 0.0206 9241TIP3 H184297 10.789 1.541 10.787 0.9521 -1.4231 1.3297 9241TIP3 H284298 10.896 1.627 10.850 0.1835 -0.1480 0.9279 9242TIP3 OH284299 10.203 9.819 9.320 -0.4261 -0.5145 0.3131 9242TIP3 H184300 10.185 9.873 9.243 0.8322 -0.9298 -0.3088 9242TIP3 H284301 10.157 9.737 9.303 0.3965 -0.8542 -0.3334 9243TIP3 OH284302 4.993 6.098 2.105 0.4270 -0.6682 0.1181 9243TIP3 H184303 5.001 6.035 2.177 0.2073 0.3520 1.0541 9243TIP3 H284304 4.923 6.062 2.050 0.6628 -1.5109 0.3468 9244TIP3 OH284305 10.658 4.213 10.694 0.6070 -0.0484 0.3972 9244TIP3 H184306 10.685 4.183 10.781 -1.7313 1.1337 1.5958 9244TIP3 H284307 10.738 4.205 10.641 2.8010 1.3538 3.1815 9245TIP3 OH284308 6.436 8.253 10.307 0.7198 -0.4857 -0.1068 9245TIP3 H184309 6.413 8.239 10.399 -1.2183 -0.9951 -0.6134 9245TIP3 H284310 6.426 8.347 10.294 2.5902 -0.1457 0.5452 9246TIP3 OH284311 11.187 0.546 3.134 -0.1150 -0.2262 0.1936 9246TIP3 H184312 11.256 0.611 3.122 -0.9110 0.6974 0.4178 9246TIP3 H284313 11.177 0.505 3.048 0.5611 -0.2281 0.1085 9247TIP3 OH284314 2.870 5.929 9.183 -0.2464 -0.3179 1.0195 9247TIP3 H184315 2.875 5.931 9.278 -1.1634 0.8223 1.0712 9247TIP3 H284316 2.783 5.894 9.164 -0.8999 1.3815 0.6719 9248TIP3 OH284317 6.959 3.273 11.999 -0.2081 -1.0351 0.2407 9248TIP3 H184318 7.020 3.216 12.046 -2.2013 -2.0451 1.7573 9248TIP3 H284319 6.905 3.213 11.948 -0.0299 -0.1636 -1.0189 9249TIP3 OH284320 6.793 7.548 0.101 0.3222 0.3998 0.5167 9249TIP3 H184321 6.801 7.601 0.180 -1.5742 0.7519 0.5268 9249TIP3 H284322 6.727 7.482 0.123 0.7933 -0.3657 -0.3233 9250TIP3 OH284323 11.820 11.923 0.272 0.2198 -0.0701 -0.6221 9250TIP3 H184324 11.784 11.838 0.297 0.5634 0.4092 1.6995 9250TIP3 H284325 11.890 11.901 0.209 -0.4529 -1.3950 -0.9566 9251TIP3 OH284326 4.064 8.964 9.055 -0.3270 0.3063 0.3295 9251TIP3 H184327 4.052 9.036 9.118 1.5939 -0.8880 2.2141 9251TIP3 H284328 4.038 8.886 9.103 -0.3338 -0.5008 -0.9419 9252TIP3 OH284329 5.187 7.435 1.917 -0.5089 0.3300 0.4135 9252TIP3 H184330 5.193 7.341 1.903 0.1119 0.4510 -0.2304 9252TIP3 H284331 5.147 7.445 2.003 0.0078 -0.5220 0.7537 9253TIP3 OH284332 7.145 7.141 2.011 -0.4962 -0.0301 -0.1736 9253TIP3 H184333 7.109 7.061 1.972 -1.5143 -0.5147 1.6313 9253TIP3 H284334 7.202 7.177 1.943 -0.9357 -1.6475 -1.4803 9254TIP3 OH284335 6.676 0.273 11.310 0.3955 0.0232 -0.1989 9254TIP3 H184336 6.706 0.277 11.219 -0.0543 -0.4342 -0.3675 9254TIP3 H284337 6.756 0.257 11.361 0.6746 0.4676 -0.4868 9255TIP3 OH284338 4.249 8.947 11.218 -0.3758 -0.0498 0.4173 9255TIP3 H184339 4.294 8.926 11.300 0.5324 0.0002 -0.0523 9255TIP3 H284340 4.227 8.861 11.181 1.6201 -0.2182 -0.5629 9256TIP3 OH284341 11.753 9.811 10.475 -0.8396 -0.0568 0.7135 9256TIP3 H184342 11.720 9.756 10.546 -1.2613 -4.1304 -2.2861 9256TIP3 H284343 11.681 9.813 10.411 1.5454 -2.1616 -2.3489 9257TIP3 OH284344 6.597 7.944 9.907 0.3471 0.0037 -0.0731 9257TIP3 H184345 6.614 8.037 9.893 0.0939 0.0419 -0.1468 9257TIP3 H284346 6.544 7.941 9.987 -1.6373 0.1332 -1.3049 9258TIP3 OH284347 5.449 10.723 3.369 0.3935 -0.1273 -0.0610 9258TIP3 H184348 5.416 10.799 3.320 -1.0638 -0.9487 -0.4310 9258TIP3 H284349 5.502 10.761 3.439 -1.0306 1.3017 0.3124 9259TIP3 OH284350 11.122 1.132 -0.006 0.0391 -0.0156 0.4027 9259TIP3 H184351 11.127 1.090 0.080 -0.7314 0.3249 0.6197 9259TIP3 H284352 11.171 1.213 0.004 -0.0304 0.0128 0.5125 9260TIP3 OH284353 7.215 4.682 12.784 -0.4082 0.0046 -0.2283 9260TIP3 H184354 7.186 4.742 12.852 0.0016 1.5235 -1.3311 9260TIP3 H284355 7.294 4.723 12.748 0.5621 -1.7866 -0.2680 9261TIP3 OH284356 0.799 9.848 8.389 -0.2413 -0.4840 0.3745 9261TIP3 H184357 0.805 9.912 8.318 1.4031 0.2778 1.1306 9261TIP3 H284358 0.814 9.763 8.347 -0.6401 -0.1902 -0.3730 9262TIP3 OH284359 9.366 0.137 2.622 -0.4240 -0.2571 0.2700 9262TIP3 H184360 9.280 0.175 2.636 -0.2460 0.8829 -1.4595 9262TIP3 H284361 9.426 0.194 2.672 -0.4373 0.2861 -0.3224 9263TIP3 OH284362 1.999 11.199 4.032 0.4101 -0.5176 0.0169 9263TIP3 H184363 1.930 11.219 3.968 0.6357 0.0190 -0.0591 9263TIP3 H284364 1.962 11.227 4.116 0.6710 0.1143 -0.0712 9264TIP3 OH284365 3.895 9.239 12.467 0.5737 -0.3081 -0.3874 9264TIP3 H184366 3.969 9.232 12.406 0.5841 -0.1887 -0.3879 9264TIP3 H284367 3.868 9.331 12.463 1.0633 -0.1195 0.3554 9265TIP3 OH284368 1.971 6.934 2.506 -0.1452 -0.3963 -0.2419 9265TIP3 H184369 1.942 7.024 2.492 -0.2245 -0.4148 -0.1925 9265TIP3 H284370 1.978 6.926 2.601 -1.7443 -0.9551 -0.1451 9266TIP3 OH284371 7.496 1.542 11.185 0.8943 -0.1007 -0.0640 9266TIP3 H184372 7.441 1.466 11.203 0.9802 -0.4562 -1.2464 9266TIP3 H284373 7.449 1.616 11.223 0.2912 -0.5942 0.1594 9267TIP3 OH284374 0.265 0.182 8.922 -0.3274 -0.0379 -0.1887 9267TIP3 H184375 0.358 0.160 8.924 -0.1605 0.6704 1.0517 9267TIP3 H284376 0.239 0.167 8.831 0.9042 -0.6140 -0.4729 9268TIP3 OH284377 0.915 9.126 8.393 -0.4755 -0.1773 0.3981 9268TIP3 H184378 0.995 9.139 8.341 -1.8381 0.6622 -1.6179 9268TIP3 H284379 0.913 9.031 8.410 0.6748 -0.2826 0.0421 9269TIP3 OH284380 8.313 9.864 9.471 0.6918 -0.2800 0.7811 9269TIP3 H184381 8.333 9.955 9.492 0.5195 -0.5421 2.2230 9269TIP3 H284382 8.230 9.847 9.516 0.3192 -0.9243 -0.1366 9270TIP3 OH284383 4.788 10.313 11.876 0.4518 0.0190 0.0472 9270TIP3 H184384 4.881 10.321 11.898 -0.0625 0.3713 2.3200 9270TIP3 H284385 4.765 10.398 11.839 0.7359 0.3930 0.7234 9271TIP3 OH284386 9.776 7.924 2.619 -0.0260 0.1182 -0.1450 9271TIP3 H184387 9.865 7.954 2.599 0.1594 -0.0607 0.3922 9271TIP3 H284388 9.789 7.845 2.671 -0.4903 0.6248 0.7554 9272TIP3 OH284389 0.479 1.554 3.772 -0.1754 -0.9151 -0.3649 9272TIP3 H184390 0.506 1.464 3.790 -0.0262 -1.1859 -1.8439 9272TIP3 H284391 0.433 1.581 3.851 0.6007 -1.9649 0.4712 9273TIP3 OH284392 0.607 0.353 3.737 -0.5345 -0.7852 0.0459 9273TIP3 H184393 0.560 0.404 3.803 -1.8148 -0.8724 -0.7670 9273TIP3 H284394 0.687 0.324 3.782 -1.6659 -1.3983 1.7938 9274TIP3 OH284395 4.008 10.520 1.150 0.5601 -0.0941 -0.0021 9274TIP3 H184396 3.989 10.563 1.234 1.9160 -1.5674 1.1195 9274TIP3 H284397 4.030 10.592 1.091 -2.3878 1.1564 0.2630 9275TIP3 OH284398 2.276 7.854 8.864 -0.3841 0.0643 0.1254 9275TIP3 H184399 2.204 7.793 8.879 -1.9628 1.9909 0.8389 9275TIP3 H284400 2.240 7.939 8.886 2.2614 1.0892 0.8717 9276TIP3 OH284401 9.272 5.797 8.047 0.8390 0.4019 -0.1529 9276TIP3 H184402 9.267 5.744 8.126 -0.7295 0.4580 -0.1752 9276TIP3 H284403 9.286 5.734 7.976 -1.1651 -0.0541 -0.1989 9277TIP3 OH284404 11.720 9.479 12.812 -0.1046 -0.8199 -0.3024 9277TIP3 H184405 11.787 9.452 12.875 2.2632 0.1317 -2.2452 9277TIP3 H284406 11.662 9.403 12.803 1.3904 -2.1092 0.5991 9278TIP3 OH284407 3.433 1.392 12.754 -0.2555 0.0604 -0.3763 9278TIP3 H184408 3.434 1.401 12.850 0.0896 2.4507 -0.5337 9278TIP3 H284409 3.523 1.372 12.731 -0.1610 0.3310 -0.2496 9279TIP3 OH284410 7.519 5.830 10.381 0.0690 0.0569 -0.1384 9279TIP3 H184411 7.537 5.742 10.414 2.4205 0.5847 0.1470 9279TIP3 H284412 7.584 5.843 10.312 -0.5125 1.4337 -0.4619 9280TIP3 OH284413 6.338 1.443 12.908 0.2178 -0.1967 0.1684 9280TIP3 H184414 6.415 1.492 12.878 1.3861 -1.8162 0.3880 9280TIP3 H284415 6.368 1.396 12.986 -1.3711 0.1170 1.0110 9281TIP3 OH284416 1.481 6.950 10.689 -0.0728 0.3613 0.5938 9281TIP3 H184417 1.495 6.958 10.594 2.1589 1.7904 0.9700 9281TIP3 H284418 1.386 6.963 10.700 -0.5488 -0.8682 -1.4869 9282TIP3 OH284419 7.167 11.371 1.045 -0.0248 -0.2325 -0.0932 9282TIP3 H184420 7.237 11.336 0.990 0.3212 -0.0144 0.2046 9282TIP3 H284421 7.103 11.406 0.983 -0.0066 -0.6836 -0.3725 9283TIP3 OH284422 7.423 5.897 8.819 0.1667 0.2420 -0.3923 9283TIP3 H184423 7.427 5.937 8.732 -0.1119 -1.0335 -1.0180 9283TIP3 H284424 7.395 5.807 8.802 0.6074 -0.1714 0.9797 9284TIP3 OH284425 5.409 1.705 2.964 0.1953 0.3716 0.0944 9284TIP3 H184426 5.390 1.741 2.877 -1.1887 1.4487 0.7993 9284TIP3 H284427 5.335 1.648 2.983 2.4752 -3.3078 -1.1045 9285TIP3 OH284428 0.665 2.524 3.393 0.0548 0.1047 0.2783 9285TIP3 H184429 0.658 2.589 3.464 -0.5272 -0.4926 0.7796 9285TIP3 H284430 0.608 2.558 3.324 0.2214 0.4320 0.3002 9286TIP3 OH284431 7.722 2.196 0.098 -0.2010 0.0335 0.2617 9286TIP3 H184432 7.746 2.285 0.072 -0.6646 1.2876 3.5418 9286TIP3 H284433 7.771 2.139 0.039 0.5083 2.4571 -1.6324 9287TIP3 OH284434 6.722 5.517 3.756 -0.1873 -0.3653 0.1029 9287TIP3 H184435 6.757 5.465 3.685 -1.3698 -0.2825 -0.5753 9287TIP3 H284436 6.756 5.476 3.836 -0.7392 -1.9175 -0.4214 9288TIP3 OH284437 9.435 4.271 2.161 0.0966 0.8012 0.2678 9288TIP3 H184438 9.449 4.264 2.067 2.6097 3.4014 0.3039 9288TIP3 H284439 9.340 4.271 2.171 -0.2323 -0.3440 -2.1373 9289TIP3 OH284440 9.357 3.212 11.340 -0.4930 -0.1941 -0.0584 9289TIP3 H184441 9.286 3.206 11.404 0.5347 -1.0989 1.0531 9289TIP3 H284442 9.436 3.225 11.393 0.1092 1.5835 -1.3052 9290TIP3 OH284443 8.059 8.838 9.313 -0.5611 0.5312 0.3739 9290TIP3 H184444 8.051 8.933 9.314 -2.7752 0.4171 -1.2914 9290TIP3 H284445 7.999 8.808 9.245 1.7635 -1.9373 -0.8150 9291TIP3 OH284446 2.837 7.728 1.703 0.0819 -0.5752 -0.8638 9291TIP3 H184447 2.849 7.738 1.797 0.5510 0.4904 -1.0296 9291TIP3 H284448 2.742 7.736 1.690 0.0255 -0.6297 -0.4974 9292TIP3 OH284449 7.365 2.801 10.396 0.6149 0.3997 0.2202 9292TIP3 H184450 7.385 2.847 10.314 -0.7954 -0.5443 -0.6938 9292TIP3 H284451 7.302 2.858 10.441 1.5482 1.0194 0.7821 9293TIP3 OH284452 4.274 11.060 12.453 -0.7789 0.1965 -0.4057 9293TIP3 H184453 4.318 10.984 12.492 -2.2546 -0.2169 0.5267 9293TIP3 H284454 4.302 11.134 12.506 -1.5718 -0.1421 0.5228 9294TIP3 OH284455 11.771 6.988 12.216 -0.5779 0.2144 0.3676 9294TIP3 H184456 11.688 6.941 12.225 -0.5397 0.2006 0.6620 9294TIP3 H284457 11.758 7.046 12.141 -0.5626 -0.3982 -0.1114 9295TIP3 OH284458 10.490 5.028 2.724 -0.1278 -0.5893 0.3152 9295TIP3 H184459 10.443 5.016 2.641 -0.7890 -0.1983 0.6165 9295TIP3 H284460 10.439 4.978 2.787 0.1275 -0.5306 0.5674 9296TIP3 OH284461 0.365 1.186 2.522 -0.3446 -0.0714 0.1729 9296TIP3 H184462 0.439 1.192 2.462 0.6136 2.2221 1.4498 9296TIP3 H284463 0.341 1.277 2.540 -1.6658 -0.7116 1.9547 9297TIP3 OH284464 7.039 11.214 0.095 0.0457 0.3512 0.3615 9297TIP3 H184465 6.990 11.296 0.096 -0.9335 -0.1990 -0.4583 9297TIP3 H284466 7.095 11.219 0.172 -0.9426 1.2299 1.0594 9298TIP3 OH284467 0.475 4.098 0.179 0.1473 0.4502 -0.3157 9298TIP3 H184468 0.391 4.139 0.200 -1.3500 -0.6286 -3.5140 9298TIP3 H284469 0.461 4.005 0.198 0.6782 0.2848 -0.7147 9299TIP3 OH284470 5.457 10.574 0.751 0.4159 0.5015 -0.1159 9299TIP3 H184471 5.398 10.627 0.697 2.1945 0.4970 -2.2026 9299TIP3 H284472 5.524 10.635 0.780 0.8105 -0.0058 0.0490 9300TIP3 OH284473 3.710 7.906 0.984 0.1455 0.6303 -0.1300 9300TIP3 H184474 3.736 7.894 1.076 -0.5095 1.1097 0.1205 9300TIP3 H284475 3.694 8.000 0.976 2.2219 0.9574 -1.2843 9301TIP3 OH284476 5.206 7.757 12.459 -0.3411 -0.2024 0.0393 9301TIP3 H184477 5.120 7.734 12.424 -0.4755 -0.3944 0.4832 9301TIP3 H284478 5.191 7.771 12.553 -0.0901 0.8496 -0.0695 9302TIP3 OH284479 10.945 6.593 0.789 -0.0053 -0.2945 0.4141 9302TIP3 H184480 10.947 6.684 0.818 1.8568 -0.3795 0.6350 9302TIP3 H284481 10.978 6.543 0.863 -1.0953 -1.1787 0.3262 9303TIP3 OH284482 8.007 0.457 10.973 0.1064 -0.3616 0.2109 9303TIP3 H184483 7.983 0.533 10.921 0.1053 -1.9450 -2.2893 9303TIP3 H284484 8.102 0.452 10.965 0.1336 -0.4694 0.5884 9304TIP3 OH284485 10.114 1.049 1.070 0.1944 0.4206 -0.2742 9304TIP3 H184486 10.151 1.133 1.098 2.0896 -0.6054 0.4761 9304TIP3 H284487 10.021 1.054 1.093 0.2878 2.2573 -0.1763 9305TIP3 OH284488 9.538 1.564 1.303 0.4540 -0.5618 -0.0053 9305TIP3 H184489 9.455 1.610 1.295 0.9055 0.4991 1.0740 9305TIP3 H284490 9.533 1.494 1.239 -1.3259 -0.6127 0.1404 9306TIP3 OH284491 4.342 5.107 11.677 0.0646 -0.3814 0.0553 9306TIP3 H184492 4.256 5.098 11.635 -1.3717 -0.2523 2.7270 9306TIP3 H284493 4.368 5.197 11.657 -0.2620 -0.5044 -1.0231 9307TIP3 OH284494 8.882 6.004 10.389 0.2457 -0.5011 0.2239 9307TIP3 H184495 8.931 6.076 10.350 2.3428 -2.2276 -0.5175 9307TIP3 H284496 8.797 6.004 10.344 1.1598 -0.0248 -1.5458 9308TIP3 OH284497 2.601 2.578 12.110 0.7531 -0.0979 0.9822 9308TIP3 H184498 2.674 2.608 12.165 0.9724 0.6690 0.3008 9308TIP3 H284499 2.644 2.541 12.033 0.4340 0.6529 0.4285 9309TIP3 OH284500 7.414 3.402 9.578 0.2553 0.2144 -0.4861 9309TIP3 H184501 7.414 3.319 9.625 -1.1189 -0.0012 -0.8115 9309TIP3 H284502 7.352 3.458 9.626 1.7517 1.3507 0.1974 9310TIP3 OH284503 9.873 7.517 11.547 -0.8522 0.2084 -0.0703 9310TIP3 H184504 9.879 7.481 11.458 -0.3099 -0.3044 0.1641 9310TIP3 H284505 9.943 7.582 11.551 -2.6033 2.2548 -0.8956 9311TIP3 OH284506 8.195 4.804 2.671 -0.1013 0.3744 -0.7155 9311TIP3 H184507 8.207 4.773 2.582 -0.9978 0.5101 -0.8963 9311TIP3 H284508 8.267 4.764 2.721 -0.8766 -1.5620 -1.0480 9312TIP3 OH284509 0.008 1.981 12.837 0.1241 -0.6212 -0.1995 9312TIP3 H184510 0.028 1.923 12.764 -1.3287 -1.2859 -0.1057 9312TIP3 H284511 0.001 1.924 12.913 -1.8335 -0.4579 -0.1940 9313TIP3 OH284512 6.963 6.329 2.081 -0.5721 -0.3624 -0.0006 9313TIP3 H184513 7.022 6.401 2.056 0.3305 -0.7890 0.8335 9313TIP3 H284514 6.877 6.369 2.088 0.0742 0.8403 1.3634 9314TIP3 OH284515 6.909 11.558 10.608 -0.3803 -0.2268 0.2687 9314TIP3 H184516 6.994 11.591 10.635 0.3022 -0.0825 -1.8851 9314TIP3 H284517 6.928 11.485 10.549 -1.6369 0.6957 -1.4026 9315TIP3 OH284518 2.744 6.322 12.702 0.2098 -0.2120 0.3846 9315TIP3 H184519 2.774 6.413 12.697 -0.5593 0.0059 -0.5468 9315TIP3 H284520 2.655 6.324 12.665 -0.6587 -0.9778 2.3015 9316TIP3 OH284521 9.051 8.992 9.690 0.5085 0.2378 -0.6315 9316TIP3 H184522 9.053 9.021 9.599 0.8156 -1.0593 -1.0613 9316TIP3 H284523 8.962 9.011 9.719 0.4367 0.7630 -1.1661 9317TIP3 OH284524 11.220 2.655 9.736 -0.7384 0.0299 0.5946 9317TIP3 H184525 11.306 2.694 9.744 -0.4197 -0.5462 0.0684 9317TIP3 H284526 11.208 2.641 9.642 -0.5201 -1.8045 0.8069 9318TIP3 OH284527 4.739 5.183 11.186 -0.0652 -0.5253 -0.2141 9318TIP3 H184528 4.679 5.130 11.237 0.0984 -1.4368 -0.9484 9318TIP3 H284529 4.708 5.175 11.096 -0.5606 1.3375 -0.2539 9319TIP3 OH284530 7.071 2.493 2.294 0.0201 0.1813 -0.7956 9319TIP3 H184531 7.005 2.556 2.265 0.8006 1.2800 -0.2446 9319TIP3 H284532 7.021 2.413 2.312 -1.2547 1.1462 0.1683 9320TIP3 OH284533 0.048 6.389 9.288 -0.0247 -0.3404 -0.1983 9320TIP3 H184534 0.005 6.394 9.374 0.8181 -0.9669 0.2701 9320TIP3 H284535 0.011 6.464 9.239 -0.6581 -0.0894 0.6310 9321TIP3 OH284536 9.079 7.309 4.497 -0.1978 -0.0483 -0.2826 9321TIP3 H184537 9.164 7.324 4.539 -0.3557 0.6228 -0.1988 9321TIP3 H284538 9.017 7.305 4.569 -0.3355 0.1399 -0.3922 9322TIP3 OH284539 11.213 5.215 0.417 0.4736 -0.0674 0.3000 9322TIP3 H184540 11.155 5.145 0.384 -0.4380 -0.2641 2.1864 9322TIP3 H284541 11.235 5.266 0.339 -0.9212 -0.9573 -0.7349 9323TIP3 OH284542 7.636 11.173 11.051 -0.0638 0.3227 0.3047 9323TIP3 H184543 7.549 11.212 11.051 0.5354 1.7950 -1.1377 9323TIP3 H284544 7.637 11.114 10.976 -0.1994 -0.7040 1.0820 9324TIP3 OH284545 8.632 1.504 1.840 0.0292 -0.1586 -0.0500 9324TIP3 H184546 8.550 1.462 1.815 1.0173 -2.7902 0.7787 9324TIP3 H284547 8.646 1.478 1.931 1.7728 0.2249 -0.1715 9325TIP3 OH284548 1.833 10.825 2.663 0.0338 0.0796 0.9472 9325TIP3 H184549 1.897 10.854 2.728 0.8544 -1.7485 1.0278 9325TIP3 H284550 1.886 10.803 2.586 -0.5245 -1.0478 0.8676 9326TIP3 OH284551 11.451 4.033 8.784 0.3721 -0.7538 -0.3375 9326TIP3 H184552 11.391 4.058 8.714 -0.8187 -1.5374 0.3797 9326TIP3 H284553 11.452 4.108 8.844 0.7484 -0.4185 -0.7574 9327TIP3 OH284554 11.313 9.535 8.783 0.0508 -0.2617 -0.5016 9327TIP3 H184555 11.316 9.607 8.846 -0.0184 -0.1478 -0.6273 9327TIP3 H284556 11.230 9.548 8.736 -0.0904 -0.5821 -0.3399 9328TIP3 OH284557 11.716 8.247 11.444 -0.3861 -0.4524 -0.2045 9328TIP3 H184558 11.624 8.226 11.430 -0.3053 -0.1528 -1.3172 9328TIP3 H284559 11.759 8.219 11.364 0.7725 -2.0602 0.9185 9329TIP3 OH284560 11.250 0.379 11.966 -0.5672 0.0466 -0.2923 9329TIP3 H184561 11.337 0.353 11.937 -1.1709 -2.0903 -0.3680 9329TIP3 H284562 11.264 0.417 12.053 0.6145 1.5252 -1.0718 9330TIP3 OH284563 5.105 7.036 2.554 -0.2478 -0.0336 -0.1021 9330TIP3 H184564 5.134 7.120 2.519 -0.1114 -0.2795 -0.5857 9330TIP3 H284565 5.067 6.990 2.480 0.2481 -0.6497 0.0163 9331TIP3 OH284566 10.661 11.369 4.180 0.7541 0.0612 0.1580 9331TIP3 H184567 10.599 11.440 4.161 0.4343 -0.2300 0.0940 9331TIP3 H284568 10.734 11.385 4.120 0.2623 -0.2017 -0.5333 9332TIP3 OH284569 4.600 1.614 3.355 0.0058 0.2407 0.0930 9332TIP3 H184570 4.520 1.667 3.360 -0.2012 -0.1698 1.5202 9332TIP3 H284571 4.658 1.665 3.298 -1.4096 0.3292 -1.3402 9333TIP3 OH284572 8.391 1.513 4.231 -0.1721 0.1215 0.4663 9333TIP3 H184573 8.475 1.474 4.254 -0.8472 -0.4549 2.1566 9333TIP3 H284574 8.394 1.601 4.268 -1.4410 -0.9655 3.5439 9334TIP3 OH284575 6.898 3.854 12.658 0.6344 0.7216 -0.5851 9334TIP3 H184576 6.983 3.813 12.668 1.6220 1.6261 -3.9245 9334TIP3 H284577 6.868 3.827 12.571 -1.7210 1.7800 -0.1926 9335TIP3 OH284578 11.281 0.466 12.229 -0.1368 0.2448 0.0969 9335TIP3 H184579 11.307 0.495 12.316 -0.3750 1.3951 -0.1976 9335TIP3 H284580 11.318 0.531 12.170 -0.5664 -0.1339 -0.6041 9336TIP3 OH284581 5.628 4.221 0.157 -0.1109 -0.0554 0.2721 9336TIP3 H184582 5.588 4.170 0.088 0.2803 -0.4860 0.3574 9336TIP3 H284583 5.692 4.276 0.112 -0.0624 -0.1244 0.2571 9337TIP3 OH284584 3.861 10.398 1.387 -0.3267 0.0893 -0.0493 9337TIP3 H184585 3.845 10.392 1.482 0.7912 -2.1366 0.0530 9337TIP3 H284586 3.779 10.371 1.347 0.1185 -2.0386 0.3654 9338TIP3 OH284587 3.726 5.583 9.659 -0.1222 0.6297 -0.2306 9338TIP3 H184588 3.666 5.651 9.691 -1.1903 -0.4423 0.1241 9338TIP3 H284589 3.668 5.512 9.630 0.9629 -0.6615 0.6266 9339TIP3 OH284590 4.888 10.156 2.124 0.1843 0.1996 -0.3400 9339TIP3 H184591 4.887 10.108 2.041 -1.7916 1.4272 -1.1050 9339TIP3 H284592 4.900 10.247 2.099 0.5606 0.4758 0.8086 9340TIP3 OH284593 4.403 6.583 12.767 -0.5519 0.0918 0.3011 9340TIP3 H184594 4.399 6.674 12.798 -0.7820 -0.3828 1.7516 9340TIP3 H284595 4.452 6.588 12.685 0.6141 1.3683 1.0179 9341TIP3 OH284596 2.929 10.199 5.271 -0.2321 -0.1525 0.5571 9341TIP3 H184597 2.973 10.275 5.233 0.5425 -0.6915 0.3601 9341TIP3 H284598 2.842 10.231 5.295 -0.3813 0.4683 -0.7183 9342TIP3 OH284599 10.406 7.347 9.816 0.3231 -0.5154 0.1739 9342TIP3 H184600 10.392 7.430 9.862 3.5357 0.2145 0.1048 9342TIP3 H284601 10.462 7.296 9.876 0.5202 -1.5683 -0.8658 9343TIP3 OH284602 2.217 2.559 1.213 -0.0861 0.6870 -0.1117 9343TIP3 H184603 2.141 2.512 1.248 -0.5316 0.4214 -1.3899 9343TIP3 H284604 2.272 2.576 1.290 -1.0774 0.2244 0.7238 9344TIP3 OH284605 6.629 1.266 10.762 -0.4456 -0.5287 0.1972 9344TIP3 H184606 6.702 1.206 10.781 1.7007 2.0304 0.6517 9344TIP3 H284607 6.588 1.282 10.847 -0.3313 -0.5094 0.2492 9345TIP3 OH284608 7.453 7.994 10.048 -0.2543 -0.3581 0.0847 9345TIP3 H184609 7.508 8.062 10.086 0.6635 -1.6402 1.1346 9345TIP3 H284610 7.513 7.943 9.993 -0.9229 -0.3488 -0.6741 9346TIP3 OH284611 3.483 10.516 2.056 0.1291 -0.1574 0.1788 9346TIP3 H184612 3.421 10.568 2.005 -1.2542 -1.0545 0.9059 9346TIP3 H284613 3.492 10.562 2.139 -0.5793 -0.6952 0.5654 9347TIP3 OH284614 4.015 10.606 4.017 -0.0055 0.0208 0.3287 9347TIP3 H184615 4.096 10.559 4.036 0.3564 0.0999 -0.9632 9347TIP3 H284616 3.994 10.650 4.099 2.4276 1.7392 0.1394 9348TIP3 OH284617 4.675 2.979 0.198 -0.3903 -0.0954 0.2479 9348TIP3 H184618 4.719 3.036 0.261 -1.1795 1.3640 -0.4811 9348TIP3 H284619 4.707 3.008 0.113 -1.7811 0.1599 -0.2115 9349TIP3 OH284620 6.422 5.831 3.916 -0.3720 -0.1583 0.2497 9349TIP3 H184621 6.382 5.753 3.954 -1.6090 -0.4080 -1.4602 9349TIP3 H284622 6.445 5.805 3.827 -0.1652 1.2317 -0.1319 9350TIP3 OH284623 2.727 5.649 9.936 -0.2902 0.2041 -0.3806 9350TIP3 H184624 2.802 5.659 9.878 -0.7479 -0.5799 -1.1353 9350TIP3 H284625 2.672 5.725 9.917 -0.3693 0.0254 -0.8845 9351TIP3 OH284626 0.535 0.916 12.308 0.4832 0.6030 0.0594 9351TIP3 H184627 0.546 1.002 12.267 -1.7973 0.0625 -1.8410 9351TIP3 H284628 0.443 0.912 12.333 0.4950 -1.3244 -0.0251 9352TIP3 OH284629 7.473 4.219 11.219 0.3317 -0.2372 -0.7383 9352TIP3 H184630 7.550 4.248 11.266 -0.8033 0.0483 1.0348 9352TIP3 H284631 7.416 4.181 11.286 -0.7590 -1.1506 -2.0961 9353TIP3 OH284632 1.570 3.241 8.419 0.3180 0.1552 0.1037 9353TIP3 H184633 1.514 3.310 8.383 0.2151 0.7707 1.3842 9353TIP3 H284634 1.562 3.251 8.514 0.8187 -1.2105 0.3139 9354TIP3 OH284635 6.832 7.113 3.142 0.3450 -0.4777 -0.1641 9354TIP3 H184636 6.783 7.054 3.200 1.2588 -1.5219 -0.3950 9354TIP3 H284637 6.825 7.199 3.183 1.2063 -1.2346 1.6901 9355TIP3 OH284638 2.436 10.439 8.591 0.3674 -0.0826 -0.3079 9355TIP3 H184639 2.504 10.382 8.554 1.2701 -0.7789 2.1727 9355TIP3 H284640 2.358 10.419 8.540 1.0078 -2.5244 -0.4794 9356TIP3 OH284641 3.523 2.618 0.021 0.7135 -0.3099 -0.0628 9356TIP3 H184642 3.547 2.626 0.113 -1.0761 -0.7135 0.4845 9356TIP3 H284643 3.478 2.534 0.015 0.5650 -0.1694 -1.2496 9357TIP3 OH284644 2.277 6.790 11.357 0.0090 -0.4423 -0.2162 9357TIP3 H184645 2.340 6.796 11.429 -0.1698 -1.4794 0.0482 9357TIP3 H284646 2.191 6.793 11.400 -0.1837 2.0842 -0.6621 9358TIP3 OH284647 10.649 0.929 12.174 -1.0814 0.3858 0.2192 9358TIP3 H184648 10.586 0.940 12.246 -0.7849 0.0344 0.5397 9358TIP3 H284649 10.713 0.866 12.208 -0.6057 0.6709 -0.1364 9359TIP3 OH284650 6.402 9.876 12.658 -0.1436 0.3161 0.1116 9359TIP3 H184651 6.442 9.875 12.745 1.7313 -0.5435 -0.6975 9359TIP3 H284652 6.379 9.785 12.641 1.9688 -0.0182 -1.3015 9360TIP3 OH284653 8.451 9.152 9.515 0.7548 -0.4738 -0.2363 9360TIP3 H184654 8.384 9.214 9.489 0.7753 -0.4869 -0.3213 9360TIP3 H284655 8.434 9.074 9.462 0.1575 -0.8838 0.5351 9361TIP3 OH284656 5.607 1.679 0.701 0.3888 -0.1865 -0.0799 9361TIP3 H184657 5.613 1.766 0.741 -0.3228 0.0991 -0.5686 9361TIP3 H284658 5.620 1.618 0.773 -1.1090 0.3137 0.6512 9362TIP3 OH284659 1.524 9.681 12.000 -0.4039 0.9461 -0.7899 9362TIP3 H184660 1.549 9.713 12.087 0.1107 1.2825 -1.0527 9362TIP3 H284661 1.601 9.698 11.945 -0.4456 0.0539 -1.1472 9363TIP3 OH284662 4.760 11.210 2.658 0.1298 0.5086 0.2843 9363TIP3 H184663 4.674 11.228 2.620 1.2009 0.4673 -2.3245 9363TIP3 H284664 4.754 11.119 2.688 -1.3321 1.1246 2.0526 9364TIP3 OH284665 2.629 8.760 8.621 0.2390 0.3279 0.5526 9364TIP3 H184666 2.640 8.815 8.698 -0.5056 0.5454 0.5079 9364TIP3 H284667 2.696 8.792 8.559 0.5670 0.4171 0.9504 9365TIP3 OH284668 10.653 0.552 10.502 -0.2587 0.1359 -0.1812 9365TIP3 H184669 10.674 0.634 10.458 -1.1385 0.5240 0.1137 9365TIP3 H284670 10.558 0.555 10.517 -0.3779 -1.0979 -0.5139 9366TIP3 OH284671 7.015 8.410 11.029 0.1007 -0.0458 0.3005 9366TIP3 H184672 6.931 8.368 11.013 -0.1601 0.2230 0.9038 9366TIP3 H284673 7.079 8.340 11.022 -0.0113 0.0069 -1.5470 9367TIP3 OH284674 5.776 11.572 3.274 -0.3546 0.4715 -0.7049 9367TIP3 H184675 5.725 11.494 3.295 -1.5520 1.8086 1.7939 9367TIP3 H284676 5.730 11.612 3.200 -0.5681 -0.4241 -1.0620 9368TIP3 OH284677 11.060 4.721 12.561 0.4113 0.1880 -0.5977 9368TIP3 H184678 11.062 4.663 12.484 -0.6168 0.5535 -0.9256 9368TIP3 H284679 11.054 4.809 12.524 -1.6356 0.2927 -0.1398 9369TIP3 OH284680 9.818 7.183 8.057 0.5383 -0.1251 0.3783 9369TIP3 H184681 9.765 7.156 7.982 0.6323 0.1483 0.2106 9369TIP3 H284682 9.827 7.104 8.110 -0.8018 0.0478 0.8837 9370TIP3 OH284683 6.920 5.356 11.954 -0.4023 0.0617 -0.6427 9370TIP3 H184684 6.878 5.416 12.016 1.8043 0.8900 0.1608 9370TIP3 H284685 6.912 5.398 11.869 0.8979 1.4343 -0.1236 9371TIP3 OH284686 3.430 3.111 2.195 0.5986 -0.3318 0.0780 9371TIP3 H184687 3.440 3.029 2.243 -1.4728 -0.9198 -0.3968 9371TIP3 H284688 3.336 3.130 2.198 0.9006 1.5397 -0.6244 9372TIP3 OH284689 1.128 4.397 8.294 -1.1349 0.2847 -0.4545 9372TIP3 H184690 1.059 4.421 8.232 -0.8927 -0.0871 -0.8640 9372TIP3 H284691 1.191 4.347 8.243 -0.2221 1.1837 -0.2360 9373TIP3 OH284692 11.621 6.050 4.530 -0.0867 -0.1848 -0.4893 9373TIP3 H184693 11.697 6.078 4.480 0.5984 -0.0784 0.5795 9373TIP3 H284694 11.634 5.956 4.544 -0.2921 -0.2208 -0.5317 9374TIP3 OH284695 8.207 6.120 8.947 -0.5004 0.2630 0.0881 9374TIP3 H184696 8.284 6.177 8.952 -0.2203 0.1398 -2.0224 9374TIP3 H284697 8.219 6.058 9.019 3.2835 -1.9247 -2.0975 9375TIP3 OH284698 9.841 3.855 2.587 0.7041 -0.1019 -0.3612 9375TIP3 H184699 9.817 3.877 2.677 0.3149 -0.5090 -0.3612 9375TIP3 H284700 9.834 3.937 2.539 0.4484 0.0233 -0.1129 9376TIP3 OH284701 10.107 10.073 9.794 -0.5106 0.7037 0.1171 9376TIP3 H184702 10.181 10.051 9.850 -1.8308 -0.4094 1.5006 9376TIP3 H284703 10.119 10.018 9.716 0.1702 0.6175 0.2753 9377TIP3 OH284704 11.479 5.663 0.282 -0.6299 -0.4157 0.1426 9377TIP3 H184705 11.550 5.635 0.224 1.1477 0.3653 1.8432 9377TIP3 H284706 11.435 5.733 0.233 0.0609 -0.5875 -0.7572 9378TIP3 OH284707 9.123 5.654 3.584 0.7305 -0.0928 -0.2683 9378TIP3 H184708 9.169 5.572 3.601 2.9036 0.7613 -1.6122 9378TIP3 H284709 9.167 5.718 3.640 0.0999 0.4636 -0.4007 9379TIP3 OH284710 8.032 6.097 4.861 0.7447 0.1130 -0.4817 9379TIP3 H184711 8.093 6.032 4.897 1.4219 -0.2438 -2.1773 9379TIP3 H284712 7.948 6.051 4.857 0.3664 0.5216 1.6204 9380TIP3 OH284713 2.899 7.283 12.009 -0.2867 0.5688 -0.4058 9380TIP3 H184714 2.974 7.270 12.068 -1.1368 -3.3480 0.1351 9380TIP3 H284715 2.938 7.314 11.927 1.6943 0.4774 0.4486 9381TIP3 OH284716 3.848 8.728 9.665 -0.7356 -0.4801 -0.0730 9381TIP3 H184717 3.901 8.687 9.733 0.0243 -1.5201 -1.2628 9381TIP3 H284718 3.759 8.723 9.698 -0.7461 -3.4364 -0.2784 9382TIP3 OH284719 5.050 9.349 11.637 0.3642 -0.2714 -0.1162 9382TIP3 H184720 5.044 9.331 11.543 0.9342 -0.2846 -0.1528 9382TIP3 H284721 5.064 9.444 11.642 0.7179 -0.3261 -0.0627 9383TIP3 OH284722 5.465 8.985 11.447 0.1924 0.3031 1.3197 9383TIP3 H184723 5.402 9.036 11.498 -1.3823 -0.6502 0.4276 9383TIP3 H284724 5.442 9.002 11.356 0.2660 -1.1830 0.9852 9384TIP3 OH284725 2.475 4.198 11.765 -0.0482 -0.7971 0.0788 9384TIP3 H184726 2.396 4.248 11.746 -0.0049 -0.8277 -0.1935 9384TIP3 H284727 2.445 4.108 11.773 -0.3686 -0.5583 2.1198 9385TIP3 OH284728 6.894 5.711 9.038 0.0097 0.6416 -0.4590 9385TIP3 H184729 6.801 5.729 9.029 0.1518 2.5673 1.1507 9385TIP3 H284730 6.899 5.616 9.048 -1.7014 0.4305 -1.2738 9386TIP3 OH284731 5.576 7.365 2.467 0.4440 -0.1211 -0.5961 9386TIP3 H184732 5.571 7.292 2.405 0.3639 -1.0880 0.5275 9386TIP3 H284733 5.488 7.403 2.468 -0.2275 -1.6089 0.6833 9387TIP3 OH284734 3.167 8.645 3.011 -0.2179 -0.6443 0.3264 9387TIP3 H184735 3.214 8.566 2.984 -1.1967 -1.4828 1.0108 9387TIP3 H284736 3.220 8.682 3.082 0.9242 0.0694 -0.8462 9388TIP3 OH284737 1.660 1.097 1.959 0.8556 -0.0107 -0.4796 9388TIP3 H184738 1.632 1.176 1.912 0.7549 -0.7680 -1.7681 9388TIP3 H284739 1.722 1.128 2.024 -1.7662 1.5660 1.4773 9389TIP3 OH284740 2.338 1.840 11.200 0.1425 0.5527 -0.1456 9389TIP3 H184741 2.346 1.911 11.136 -1.3135 0.7446 -0.1428 9389TIP3 H284742 2.374 1.877 11.281 -0.6428 1.3059 -0.1323 9390TIP3 OH284743 1.203 10.874 10.175 0.0221 0.5280 -0.2722 9390TIP3 H184744 1.124 10.863 10.122 1.9273 -1.2465 -3.0508 9390TIP3 H284745 1.232 10.964 10.157 0.0743 0.2856 -1.5161 9391TIP3 OH284746 8.669 1.401 2.627 0.3512 -0.1243 -0.3663 9391TIP3 H184747 8.718 1.389 2.708 0.6319 2.5786 -0.0449 9391TIP3 H284748 8.651 1.312 2.596 2.6824 -1.2209 1.1687 9392TIP3 OH284749 1.889 11.732 9.039 0.3310 0.6502 0.3655 9392TIP3 H184750 1.838 11.801 8.997 -1.2246 0.5817 2.0413 9392TIP3 H284751 1.979 11.749 9.012 -0.5127 0.5778 -2.9764 9393TIP3 OH284752 7.190 1.296 12.490 0.0319 0.4391 -0.6504 9393TIP3 H184753 7.144 1.241 12.554 0.1153 1.6255 0.4787 9393TIP3 H284754 7.124 1.358 12.459 0.7931 2.2259 1.0629 9394TIP3 OH284755 1.204 6.067 12.496 0.0049 0.2050 0.0932 9394TIP3 H184756 1.159 6.092 12.416 -0.6092 -1.3332 -0.0889 9394TIP3 H284757 1.234 6.149 12.534 -3.5967 1.4378 0.6270 9395TIP3 OH284758 11.805 4.103 3.652 -0.6081 0.5582 -0.0896 9395TIP3 H184759 11.877 4.041 3.651 -1.5617 -0.6271 0.8811 9395TIP3 H284760 11.841 4.183 3.613 0.2925 -0.9734 -2.6377 9396TIP3 OH284761 9.456 1.130 3.495 -0.8401 -0.2908 0.1308 9396TIP3 H184762 9.455 1.039 3.464 1.5446 -0.4723 0.4320 9396TIP3 H284763 9.447 1.123 3.590 -1.9724 -0.1024 0.0519 9397TIP3 OH284764 0.480 7.934 0.309 0.5470 -0.8114 0.2256 9397TIP3 H184765 0.540 7.929 0.234 1.2356 -0.5023 0.7410 9397TIP3 H284766 0.469 8.028 0.324 -0.6195 -0.8575 -0.2907 9398TIP3 OH284767 0.502 9.871 7.909 0.2760 -0.5349 -0.3385 9398TIP3 H184768 0.501 9.775 7.909 1.2932 -0.6018 -2.5304 9398TIP3 H284769 0.579 9.895 7.960 -0.0441 -0.8581 0.3122 9399TIP3 OH284770 3.463 1.325 0.717 0.2440 0.1022 -0.4976 9399TIP3 H184771 3.467 1.361 0.805 1.5808 -0.6301 -0.2397 9399TIP3 H284772 3.478 1.401 0.660 -0.6304 0.5776 -0.1249 9400TIP3 OH284773 3.473 3.356 2.729 -0.2904 0.1898 -0.3237 9400TIP3 H184774 3.382 3.380 2.742 0.1811 1.6805 0.4281 9400TIP3 H284775 3.471 3.287 2.662 -1.8528 1.1122 -1.2595 9401TIP3 OH284776 0.134 2.232 2.346 0.2300 0.1009 -0.5163 9401TIP3 H184777 0.228 2.229 2.330 0.1990 0.3235 -0.7613 9401TIP3 H284778 0.121 2.313 2.395 0.3075 -0.5135 0.5403 9402TIP3 OH284779 5.820 3.008 0.769 0.0546 -0.1079 -0.1358 9402TIP3 H184780 5.909 2.976 0.785 -0.0928 0.1556 1.3845 9402TIP3 H284781 5.776 2.998 0.853 -1.7165 -1.2861 -1.1505 9403TIP3 OH284782 4.329 5.281 8.248 -0.6156 0.6527 0.0362 9403TIP3 H184783 4.403 5.287 8.188 -2.1141 0.9874 -1.8851 9403TIP3 H284784 4.314 5.187 8.259 -0.2373 0.5872 0.0071 9404TIP3 OH284785 8.158 0.954 9.636 0.0274 0.1143 0.7196 9404TIP3 H184786 8.246 0.960 9.672 -0.0086 0.7671 0.7149 9404TIP3 H284787 8.171 0.919 9.547 0.1233 -1.4072 1.2997 9405TIP3 OH284788 4.257 0.374 1.318 0.2720 -0.4691 -0.1154 9405TIP3 H184789 4.307 0.399 1.241 -0.4459 2.5950 0.2646 9405TIP3 H284790 4.165 0.388 1.294 -0.1093 -1.3961 0.6884 9406TIP3 OH284791 7.471 5.288 11.505 -0.1616 -0.0483 -0.4714 9406TIP3 H184792 7.419 5.263 11.582 -1.3617 -0.4109 -1.3681 9406TIP3 H284793 7.560 5.300 11.539 -0.9770 1.5467 1.2962 9407TIP3 OH284794 5.022 1.096 0.512 0.2562 -0.5319 -0.7948 9407TIP3 H184795 5.014 1.185 0.477 -0.8286 -0.4206 -0.3298 9407TIP3 H284796 5.094 1.101 0.574 0.0131 0.1089 -0.5512 9408TIP3 OH284797 8.857 8.096 9.047 -0.0824 -0.5628 -0.1975 9408TIP3 H184798 8.824 8.010 9.071 -0.9711 -0.0586 0.4315 9408TIP3 H284799 8.785 8.137 8.999 -0.1808 0.3310 0.6837 9409TIP3 OH284800 6.376 4.349 0.935 -0.4859 -0.2824 0.0562 9409TIP3 H184801 6.401 4.263 0.901 -3.1265 -1.6349 1.2191 9409TIP3 H284802 6.323 4.389 0.865 1.6333 0.9573 -0.9237 9410TIP3 OH284803 9.084 7.355 2.394 0.5377 0.5281 -0.8764 9410TIP3 H184804 8.996 7.323 2.377 -0.0294 2.2127 -1.3160 9410TIP3 H284805 9.141 7.292 2.350 -0.3877 -0.8962 -0.1091 9411TIP3 OH284806 1.352 9.189 8.599 -0.1375 0.6714 0.0379 9411TIP3 H184807 1.260 9.209 8.614 -0.1363 0.6699 0.0473 9411TIP3 H284808 1.369 9.218 8.510 -0.9503 -2.1696 -1.1558 9412TIP3 OH284809 10.215 3.431 4.051 0.6373 -0.0002 -0.1239 9412TIP3 H184810 10.122 3.413 4.041 -0.0658 2.2668 1.5026 9412TIP3 H284811 10.241 3.468 3.966 0.1761 -0.9306 -0.6936 9413TIP3 OH284812 10.504 10.446 12.883 -0.4254 0.4348 0.1129 9413TIP3 H184813 10.440 10.472 12.950 -0.3499 0.3825 0.2059 9413TIP3 H284814 10.451 10.409 12.812 -0.4053 -1.0101 0.8235 9414TIP3 OH284815 1.689 0.424 9.125 0.8170 -0.1908 0.0097 9414TIP3 H184816 1.627 0.393 9.059 0.9236 -1.4346 0.4608 9414TIP3 H284817 1.636 0.479 9.184 0.3660 -0.4288 -0.1749 9415TIP3 OH284818 0.025 0.066 1.464 -0.5489 0.5726 -0.2494 9415TIP3 H184819 0.027 -0.023 1.499 0.9540 1.3463 1.8032 9415TIP3 H284820 0.109 0.104 1.489 -0.7977 2.3067 -1.8446 9416TIP3 OH284821 7.871 3.727 11.757 0.1741 -0.1562 0.2841 9416TIP3 H184822 7.912 3.788 11.696 -0.6664 0.1013 -0.0369 9416TIP3 H284823 7.899 3.756 11.844 -0.3560 0.7985 0.1442 9417TIP3 OH284824 10.377 4.752 9.046 -0.0236 0.5076 -0.7354 9417TIP3 H184825 10.390 4.786 9.135 -1.4841 0.7904 -0.6099 9417TIP3 H284826 10.466 4.729 9.016 0.3609 -0.9177 1.2918 9418TIP3 OH284827 6.436 8.295 1.300 0.6460 0.1963 -0.3540 9418TIP3 H184828 6.524 8.259 1.292 0.1213 -1.2140 -0.0158 9418TIP3 H284829 6.394 8.240 1.366 -0.5331 0.7691 -0.6110 9419TIP3 OH284830 6.241 1.213 9.565 0.5556 0.0472 -0.8389 9419TIP3 H184831 6.258 1.120 9.552 1.0390 0.1411 -0.9141 9419TIP3 H284832 6.183 1.238 9.493 0.1358 -0.2761 -0.6099 9420TIP3 OH284833 7.921 9.347 9.415 -0.2816 -0.1458 0.5411 9420TIP3 H184834 7.998 9.392 9.447 0.0230 -1.0424 1.1050 9420TIP3 H284835 7.850 9.378 9.472 -0.6936 1.8866 -0.9655 9421TIP3 OH284836 5.954 1.905 4.081 -0.1708 0.1541 -0.1351 9421TIP3 H184837 5.953 1.932 4.172 1.4154 0.6985 -0.2458 9421TIP3 H284838 5.906 1.974 4.035 -0.5563 0.1288 0.2273 9422TIP3 OH284839 1.468 7.924 4.449 0.3912 0.0455 0.3577 9422TIP3 H184840 1.475 7.831 4.429 -0.2625 -0.1216 0.8814 9422TIP3 H284841 1.554 7.948 4.484 1.6209 0.3740 -2.5998 9423TIP3 OH284842 2.764 10.681 0.648 0.7906 -0.5692 0.6916 9423TIP3 H184843 2.830 10.701 0.582 0.7968 -0.5956 0.6900 9423TIP3 H284844 2.725 10.766 0.669 0.1567 -0.6697 -0.0159 9424TIP3 OH284845 11.447 1.102 3.220 0.3887 0.0010 -0.4467 9424TIP3 H184846 11.458 1.069 3.131 0.8687 1.7867 -1.0839 9424TIP3 H284847 11.534 1.093 3.259 0.6671 0.9939 -0.8117 9425TIP3 OH284848 9.077 8.068 10.748 0.4447 -0.1541 -0.0354 9425TIP3 H184849 9.164 8.107 10.750 0.6199 -0.5375 -0.0574 9425TIP3 H284850 9.087 7.983 10.792 -0.2283 0.4024 1.2670 9426TIP3 OH284851 0.936 10.017 0.093 -0.4069 -0.0624 -0.0287 9426TIP3 H184852 0.877 10.041 0.021 1.5237 0.8035 -1.3984 9426TIP3 H284853 0.999 9.957 0.053 -0.2555 -0.8668 1.3664 9427TIP3 OH284854 6.997 1.407 11.382 0.0172 -0.2343 1.0882 9427TIP3 H184855 7.060 1.454 11.437 -0.2218 0.5137 0.7354 9427TIP3 H284856 6.974 1.469 11.313 2.8235 -2.1843 -1.8831 9428TIP3 OH284857 4.246 6.093 12.893 0.2865 -0.4253 0.2555 9428TIP3 H184858 4.275 6.167 12.840 -0.4555 -0.0346 0.3672 9428TIP3 H284859 4.192 6.133 12.961 -0.2976 -1.0837 0.1904 9429TIP3 OH284860 7.547 9.518 10.252 -0.0477 0.6766 -0.1675 9429TIP3 H184861 7.456 9.495 10.267 0.3994 -0.9854 0.2217 9429TIP3 H284862 7.544 9.594 10.195 -1.6667 0.3884 -0.5024 9430TIP3 OH284863 0.134 4.607 1.097 -0.4732 0.0481 0.5317 9430TIP3 H184864 0.188 4.657 1.036 -0.5744 -0.5307 -0.0468 9430TIP3 H284865 0.182 4.526 1.113 -1.2995 -0.6303 -0.2672 9431TIP3 OH284866 0.916 7.880 2.605 -0.1776 0.3963 -0.6311 9431TIP3 H184867 0.916 7.803 2.548 -2.7856 -0.3224 0.1761 9431TIP3 H284868 0.834 7.925 2.585 0.6052 2.1759 -0.0373 9432TIP3 OH284869 0.839 6.048 1.898 -0.1865 0.2370 -0.0556 9432TIP3 H184870 0.806 6.002 1.820 -1.3635 1.0075 -0.0471 9432TIP3 H284871 0.760 6.083 1.940 0.6415 2.3884 -0.1586 9433TIP3 OH284872 6.719 5.189 3.863 0.1352 -0.1396 0.3328 9433TIP3 H184873 6.634 5.209 3.824 -0.3784 0.2164 1.5742 9433TIP3 H284874 6.723 5.093 3.863 0.5589 -0.1569 -1.3877 9434TIP3 OH284875 7.401 8.125 2.130 0.3813 0.2195 -0.6812 9434TIP3 H184876 7.373 8.140 2.220 -0.1852 1.0854 -0.9859 9434TIP3 H284877 7.460 8.050 2.135 -2.1255 -1.8282 -0.0438 9435TIP3 OH284878 1.592 6.993 1.657 0.5786 0.5460 0.0187 9435TIP3 H184879 1.564 7.051 1.586 0.4418 0.2960 -0.1326 9435TIP3 H284880 1.533 6.918 1.651 1.7788 -0.3829 -0.8219 9436TIP3 OH284881 11.046 3.929 11.053 0.1562 0.6680 0.0945 9436TIP3 H184882 11.139 3.948 11.040 -0.2054 1.8119 -1.0203 9436TIP3 H284883 11.004 3.963 10.974 -1.1127 -0.6475 0.1706 9437TIP3 OH284884 10.363 1.754 2.125 0.3286 0.2551 -0.1521 9437TIP3 H184885 10.302 1.680 2.130 -0.6834 1.0728 -0.1163 9437TIP3 H284886 10.404 1.744 2.039 1.5336 -1.3367 0.5546 9438TIP3 OH284887 1.523 3.500 2.112 -0.0278 0.0184 -0.2540 9438TIP3 H184888 1.427 3.500 2.107 -0.3354 -0.2120 3.0044 9438TIP3 H284889 1.544 3.426 2.170 2.1741 -0.1754 -1.2078 9439TIP3 OH284890 9.732 2.452 12.689 -0.2492 -0.1093 -0.3199 9439TIP3 H184891 9.800 2.484 12.630 1.1881 -2.3977 -0.0414 9439TIP3 H284892 9.650 2.484 12.652 0.8496 1.1799 -1.7227 9440TIP3 OH284893 2.302 5.066 10.010 0.1455 -0.0210 0.0512 9440TIP3 H184894 2.311 5.148 9.961 -0.6136 -0.5774 -1.0791 9440TIP3 H284895 2.351 5.081 10.091 1.5394 0.9218 -0.9039 9441TIP3 OH284896 8.373 3.612 8.477 -0.5242 0.0050 0.0583 9441TIP3 H184897 8.343 3.532 8.434 -0.5007 1.2899 -2.5202 9441TIP3 H284898 8.415 3.663 8.408 -0.9873 2.4765 1.4650 9442TIP3 OH284899 0.986 2.553 11.504 -0.0766 0.1286 0.0214 9442TIP3 H184900 1.042 2.518 11.573 -1.2013 0.3271 1.0462 9442TIP3 H284901 0.914 2.595 11.549 0.8136 3.2258 -1.1559 9443TIP3 OH284902 4.659 1.279 7.843 0.4344 -0.2398 -0.1431 9443TIP3 H184903 4.659 1.192 7.883 0.3989 -0.1561 0.0404 9443TIP3 H284904 4.752 1.303 7.837 0.4247 -0.0859 0.2591 9444TIP3 OH284905 4.094 2.656 1.883 -0.4315 0.5527 -0.1735 9444TIP3 H184906 4.167 2.623 1.933 -0.9914 0.8884 0.8932 9444TIP3 H284907 4.133 2.720 1.822 0.1154 0.9904 0.6232 9445TIP3 OH284908 4.787 10.273 12.578 -0.1423 -0.0968 -0.6952 9445TIP3 H184909 4.862 10.326 12.550 -1.6266 2.1433 -0.6747 9445TIP3 H284910 4.784 10.202 12.515 -0.1140 1.7981 -2.9923 9446TIP3 OH284911 10.251 4.040 10.199 -0.1125 -0.0487 -0.0365 9446TIP3 H184912 10.270 4.048 10.105 -1.3907 0.4777 -0.2665 9446TIP3 H284913 10.185 4.107 10.216 -0.4541 -0.6462 1.0942 9447TIP3 OH284914 0.673 9.816 8.627 0.2909 -0.6264 0.5285 9447TIP3 H184915 0.725 9.846 8.553 -1.3070 -0.6177 -0.6424 9447TIP3 H284916 0.622 9.743 8.593 -0.8309 -0.3215 1.4843 9448TIP3 OH284917 2.199 2.049 3.755 0.2227 -0.1656 -0.2351 9448TIP3 H184918 2.220 2.012 3.841 1.5059 -3.0727 -1.6800 9448TIP3 H284919 2.253 2.128 3.749 0.4068 -0.1248 1.4294 9449TIP3 OH284920 2.358 6.329 3.993 -0.1704 0.0610 0.1448 9449TIP3 H184921 2.316 6.352 4.076 0.6519 3.7332 -0.3021 9449TIP3 H284922 2.298 6.359 3.926 0.5510 -0.0582 -0.5698 9450TIP3 OH284923 1.792 8.855 7.436 -0.1599 0.2808 0.1067 9450TIP3 H184924 1.727 8.791 7.468 1.6149 -2.1214 -0.7833 9450TIP3 H284925 1.794 8.923 7.504 -2.1779 -0.5622 1.1040 9451TIP3 OH284926 11.403 9.328 3.133 -0.5140 0.5269 0.0297 9451TIP3 H184927 11.357 9.254 3.093 1.0676 -0.0076 -0.9207 9451TIP3 H284928 11.436 9.293 3.216 0.0625 0.1976 -0.3280 9452TIP3 OH284929 4.804 11.579 10.116 0.0089 -0.3542 -0.4768 9452TIP3 H184930 4.709 11.568 10.129 0.3981 -4.2061 0.1958 9452TIP3 H284931 4.842 11.560 10.202 1.4805 0.0105 -1.0212 9453TIP3 OH284932 11.334 2.589 2.884 -0.5804 -0.5186 -0.1537 9453TIP3 H184933 11.327 2.539 2.965 1.9272 -0.5646 0.1374 9453TIP3 H284934 11.244 2.610 2.860 -1.4541 -1.5080 1.9987 9454TIP3 OH284935 4.856 2.364 11.836 0.2419 0.4901 0.0663 9454TIP3 H184936 4.768 2.384 11.868 0.2941 2.3321 -0.8054 9454TIP3 H284937 4.881 2.442 11.786 1.1960 -1.1899 -2.2289 9455TIP3 OH284938 6.235 7.111 11.084 0.1080 -0.0454 -0.5163 9455TIP3 H184939 6.185 7.078 11.159 0.7548 1.7717 0.8051 9455TIP3 H284940 6.179 7.096 11.009 -1.4005 -0.2161 0.5966 9456TIP3 OH284941 9.428 2.504 12.603 -0.1224 0.1356 0.1276 9456TIP3 H184942 9.446 2.442 12.532 -0.0537 0.6938 -0.3455 9456TIP3 H284943 9.387 2.579 12.561 -0.3392 0.3592 0.7193 9457TIP3 OH284944 3.360 11.715 3.648 0.1539 0.1605 -0.0780 9457TIP3 H184945 3.296 11.665 3.596 -0.6228 0.5159 0.5115 9457TIP3 H284946 3.364 11.800 3.604 -0.5772 0.4952 0.4712 9458TIP3 OH284947 2.115 10.267 9.900 -0.2136 0.1845 -0.4954 9458TIP3 H184948 2.132 10.343 9.957 0.3218 0.7197 -1.3454 9458TIP3 H284949 2.187 10.268 9.837 -1.6077 0.5076 -2.1459 9459TIP3 OH284950 0.318 3.574 2.554 -0.0191 -0.2170 0.0454 9459TIP3 H184951 0.390 3.538 2.502 0.7366 -0.9963 1.5767 9459TIP3 H284952 0.250 3.594 2.489 0.4707 -2.1438 -1.1484 9460TIP3 OH284953 11.690 9.023 10.198 -0.1011 0.1893 -0.0431 9460TIP3 H184954 11.705 9.034 10.292 -1.0156 -1.2466 0.3196 9460TIP3 H284955 11.616 9.081 10.178 2.0318 2.8985 -0.6135 9461TIP3 OH284956 8.381 8.534 4.492 -0.1057 0.2257 0.1632 9461TIP3 H184957 8.412 8.458 4.443 1.0128 0.4964 0.4252 9461TIP3 H284958 8.309 8.569 4.439 -0.9483 -1.2716 0.2747 9462TIP3 OH284959 1.567 6.471 9.546 0.0084 -0.4234 -0.4842 9462TIP3 H184960 1.609 6.451 9.462 0.8004 -0.2119 -0.1538 9462TIP3 H284961 1.640 6.474 9.609 -0.2899 1.4843 -0.1541 9463TIP3 OH284962 5.850 2.767 1.543 0.0972 -0.5980 -0.3379 9463TIP3 H184963 5.862 2.825 1.618 -1.4220 -1.9395 1.0131 9463TIP3 H284964 5.852 2.825 1.467 1.5015 0.8202 0.7210 9464TIP3 OH284965 8.789 0.299 9.829 -0.1952 0.2618 -0.2379 9464TIP3 H184966 8.812 0.303 9.736 -3.7521 3.6151 -1.2720 9464TIP3 H284967 8.866 0.333 9.874 1.4139 -0.9214 -1.9518 9465TIP3 OH284968 0.063 5.144 12.943 -0.1973 0.3028 -0.0155 9465TIP3 H184969 0.040 5.154 12.851 -0.4707 -1.4335 -0.1813 9465TIP3 H284970 0.092 5.053 12.951 2.8604 1.2109 0.9947 9466TIP3 OH284971 8.965 1.276 1.868 -0.0978 -0.2136 -0.2047 9466TIP3 H184972 8.920 1.258 1.785 0.8933 -1.2979 -0.5295 9466TIP3 H284973 8.980 1.370 1.867 -0.0631 -0.2181 -1.2827 9467TIP3 OH284974 0.417 10.984 3.708 -0.0950 -0.2411 0.1303 9467TIP3 H184975 0.379 10.899 3.728 -1.1518 -0.3820 -2.1675 9467TIP3 H284976 0.348 11.047 3.731 -0.3753 -0.2274 -0.7309 9468TIP3 OH284977 2.285 7.849 0.069 -0.7036 0.2970 0.5840 9468TIP3 H184978 2.270 7.903 -0.009 0.7547 -1.0224 -0.6648 9468TIP3 H284979 2.309 7.912 0.137 -0.1349 1.3239 -0.5383 9469TIP3 OH284980 0.348 6.109 4.917 -0.3280 -0.0229 0.3457 9469TIP3 H184981 0.429 6.094 4.965 0.2150 0.5585 -0.3710 9469TIP3 H284982 0.291 6.036 4.942 0.1704 -0.0843 1.3583 9470TIP3 OH284983 8.766 5.023 2.746 -0.0500 0.0849 0.1437 9470TIP3 H184984 8.673 5.015 2.767 0.0496 1.5641 1.3368 9470TIP3 H284985 8.786 5.116 2.759 1.7364 -0.3119 0.5531 9471TIP3 OH284986 0.999 10.655 0.352 0.1002 -0.7273 -0.1804 9471TIP3 H184987 1.089 10.686 0.357 0.1203 -1.0220 2.5149 9471TIP3 H284988 0.953 10.725 0.304 1.2271 0.8005 0.8722 9472TIP3 OH284989 1.773 4.253 11.282 -0.3323 0.5741 -0.1381 9472TIP3 H184990 1.700 4.286 11.229 0.5189 -0.1045 -1.8100 9472TIP3 H284991 1.852 4.284 11.236 0.5762 -3.6846 -1.9789 9473TIP3 OH284992 9.313 0.637 11.110 -0.6810 -0.2935 0.4149 9473TIP3 H184993 9.400 0.669 11.089 -1.1011 -0.4005 -1.6471 9473TIP3 H284994 9.293 0.676 11.196 1.0310 0.4040 0.5288 9474TIP3 OH284995 0.243 2.605 9.439 -0.0447 -0.1982 0.7298 9474TIP3 H184996 0.201 2.521 9.458 -0.4039 -0.2037 -0.0307 9474TIP3 H284997 0.223 2.660 9.514 -1.2525 -0.2701 0.4842 9475TIP3 OH284998 5.186 8.664 10.914 0.1661 0.4794 0.1441 9475TIP3 H184999 5.172 8.597 10.846 0.7469 1.1839 -0.6855 9475TIP3 H285000 5.099 8.703 10.926 0.2724 1.1477 -1.0636 9476TIP3 OH285001 8.852 0.257 3.968 0.2370 0.5490 -0.2559 9476TIP3 H185002 8.826 0.165 3.971 -1.3632 0.9717 0.0776 9476TIP3 H285003 8.815 0.290 3.885 -0.3649 1.1841 0.2472 9477TIP3 OH285004 9.979 3.016 0.506 -0.0412 0.0217 -0.3809 9477TIP3 H185005 10.018 3.061 0.580 2.6656 -1.6567 -0.6629 9477TIP3 H285006 10.051 2.966 0.467 -2.0823 -1.7390 -2.1685 9478TIP3 OH285007 6.201 10.958 11.389 -0.3786 0.3807 -0.3183 9478TIP3 H185008 6.254 10.880 11.409 -1.9012 -0.5169 0.4220 9478TIP3 H285009 6.121 10.922 11.351 -0.3826 1.7170 -1.6515 9479TIP3 OH285010 2.127 5.825 12.185 0.2801 -0.2608 -0.5104 9479TIP3 H185011 2.171 5.818 12.269 -2.1123 0.9481 0.9581 9479TIP3 H285012 2.096 5.916 12.181 -0.1499 -0.4430 -2.4558 9480TIP3 OH285013 10.683 2.853 3.564 0.1019 0.0161 0.0222 9480TIP3 H185014 10.674 2.884 3.474 -2.2902 -0.1377 0.1239 9480TIP3 H285015 10.735 2.773 3.558 0.4411 0.3135 -1.1365 9481TIP3 OH285016 3.516 3.221 1.379 -0.1609 -0.2553 -0.1975 9481TIP3 H185017 3.565 3.145 1.351 -0.6013 -0.6719 0.1461 9481TIP3 H285018 3.564 3.254 1.455 -0.0723 -0.2916 -0.2372 9482TIP3 OH285019 8.481 5.808 3.501 -0.4031 -0.1301 0.6446 9482TIP3 H185020 8.556 5.821 3.559 -0.4698 -0.3770 0.7888 9482TIP3 H285021 8.405 5.827 3.556 -0.4105 2.7548 -0.1674 9483TIP3 OH285022 2.897 0.370 12.927 0.0071 -0.2660 0.1902 9483TIP3 H185023 2.864 0.454 12.958 -0.0974 -0.0622 -0.4613 9483TIP3 H285024 2.862 0.361 12.838 1.3840 -0.2116 -0.3859 9484TIP3 OH285025 4.791 3.102 4.078 0.1301 0.5766 -0.1334 9484TIP3 H185026 4.756 3.168 4.137 1.2227 0.0679 1.1275 9484TIP3 H285027 4.716 3.076 4.024 -0.8699 1.1080 0.9611 9485TIP3 OH285028 9.377 3.118 1.542 0.6448 -0.5484 0.5186 9485TIP3 H185029 9.308 3.181 1.521 0.2274 -0.5609 1.7368 9485TIP3 H285030 9.346 3.035 1.507 0.3241 -0.4346 0.5264 9486TIP3 OH285031 11.123 4.818 0.062 0.0487 0.6231 0.1862 9486TIP3 H185032 11.112 4.911 0.080 -3.3321 0.4519 -0.3335 9486TIP3 H285033 11.108 4.775 0.147 -0.5109 0.4935 0.0283 9487TIP3 OH285034 3.514 3.795 10.272 -0.4181 0.1460 -0.2643 9487TIP3 H185035 3.472 3.732 10.214 -0.9632 -0.1342 0.4224 9487TIP3 H285036 3.494 3.880 10.234 0.5712 -0.0913 -1.3646 9488TIP3 OH285037 0.386 5.936 3.137 0.1724 -0.4295 0.5614 9488TIP3 H185038 0.476 5.945 3.106 -0.1558 -1.9548 -1.0989 9488TIP3 H285039 0.334 5.982 3.072 -0.2528 0.5826 1.6004 9489TIP3 OH285040 11.296 2.517 10.753 0.3278 -0.0850 0.0674 9489TIP3 H185041 11.337 2.502 10.668 -0.0290 -1.3224 0.1001 9489TIP3 H285042 11.202 2.515 10.734 0.2390 1.2260 0.2460 9490TIP3 OH285043 5.073 5.714 8.179 -0.4501 -0.6815 0.1217 9490TIP3 H185044 5.135 5.668 8.123 0.5378 2.1494 -1.3220 9490TIP3 H285045 4.987 5.684 8.150 0.1539 -1.9733 -0.3776 9491TIP3 OH285046 1.685 6.399 9.012 -0.1090 -0.0782 0.2028 9491TIP3 H185047 1.756 6.456 8.984 -0.0703 0.2462 0.9303 9491TIP3 H285048 1.615 6.412 8.948 -0.0410 0.6789 0.2768 9492TIP3 OH285049 4.342 6.471 9.371 0.4374 0.1314 -0.0137 9492TIP3 H185050 4.333 6.552 9.421 -0.7064 -1.0117 1.7530 9492TIP3 H285051 4.253 6.450 9.344 0.6626 -0.7233 -0.1151 9493TIP3 OH285052 0.574 11.862 0.078 -0.4424 0.0321 0.0538 9493TIP3 H185053 0.510 11.792 0.067 0.4801 -0.6371 -1.3889 9493TIP3 H285054 0.652 11.817 0.112 0.0608 0.4086 -0.5919 9494TIP3 OH285055 8.920 5.133 3.642 -0.0957 0.1382 0.5025 9494TIP3 H185056 9.001 5.137 3.590 -0.3641 1.3125 0.1413 9494TIP3 H285057 8.938 5.068 3.710 -0.1466 -2.3337 -1.7118 9495TIP3 OH285058 7.979 6.255 1.415 -0.2958 0.6409 0.3076 9495TIP3 H185059 8.062 6.255 1.369 0.3138 0.1398 1.3744 9495TIP3 H285060 8.001 6.234 1.505 -1.5488 0.7831 0.6706 9496TIP3 OH285061 5.418 1.504 7.720 -0.2759 0.4635 -0.3684 9496TIP3 H185062 5.347 1.519 7.658 -0.3323 0.8023 -0.2278 9496TIP3 H285063 5.378 1.455 7.792 -0.2718 0.2954 -0.4824 9497TIP3 OH285064 2.727 7.572 0.385 -0.4487 0.3903 0.2192 9497TIP3 H185065 2.663 7.626 0.339 -0.3757 0.7850 0.5671 9497TIP3 H285066 2.675 7.519 0.445 -0.4009 1.4249 1.2223 9498TIP3 OH285067 5.227 4.875 10.302 -0.0761 0.3577 -0.3012 9498TIP3 H185068 5.243 4.946 10.364 1.9995 -1.9323 2.0082 9498TIP3 H285069 5.147 4.833 10.334 -1.0807 1.3221 -1.4373 9499TIP3 OH285070 7.064 2.264 10.824 0.0658 -0.2007 -0.4151 9499TIP3 H185071 6.971 2.251 10.847 -0.3814 1.2993 -1.2405 9499TIP3 H285072 7.071 2.230 10.735 0.7182 -1.8180 0.2326 9500TIP3 OH285073 3.179 4.728 11.890 0.2887 0.1705 0.0612 9500TIP3 H185074 3.179 4.683 11.806 1.2850 1.9674 -0.9582 9500TIP3 H285075 3.104 4.788 11.885 -1.2577 -1.5300 1.5518 9501TIP3 OH285076 1.852 0.145 12.406 -0.0227 -0.1635 -0.4304 9501TIP3 H185077 1.907 0.212 12.446 -0.9902 -0.5679 1.7309 9501TIP3 H285078 1.777 0.193 12.370 1.0438 0.2466 -2.2120 9502TIP3 OH285079 6.329 11.650 8.913 0.5416 -0.0638 -0.5415 9502TIP3 H185080 6.306 11.617 9.000 0.8105 -0.5628 -0.6530 9502TIP3 H285081 6.421 11.627 8.903 0.0917 -1.5616 -1.6303 9503TIP3 OH285082 10.316 0.638 12.022 0.7607 0.0935 -0.2814 9503TIP3 H185083 10.301 0.555 11.977 -0.3754 -0.2049 0.5877 9503TIP3 H285084 10.389 0.679 11.975 -0.4308 -0.1315 -2.4422 9504TIP3 OH285085 5.071 0.575 3.133 0.1766 0.1996 0.3559 9504TIP3 H185086 4.998 0.577 3.071 0.1882 0.5126 0.3499 9504TIP3 H285087 5.095 0.667 3.144 0.8510 0.0671 0.0222 9505TIP3 OH285088 5.881 11.681 8.478 -0.3499 -0.3686 0.6576 9505TIP3 H185089 5.846 11.597 8.448 -1.5649 0.2384 0.2804 9505TIP3 H285090 5.971 11.683 8.445 -0.3378 -1.4699 0.5908 9506TIP3 OH285091 5.073 2.646 1.836 0.0054 -0.1551 -0.3825 9506TIP3 H185092 5.145 2.614 1.891 0.6610 0.8449 -0.6290 9506TIP3 H285093 5.019 2.698 1.896 -0.0945 -0.2707 -0.3707 9507TIP3 OH285094 6.138 3.625 1.189 -0.2496 -0.0427 -0.2849 9507TIP3 H185095 6.199 3.698 1.199 0.7386 -0.8769 -0.0187 9507TIP3 H285096 6.066 3.661 1.137 -0.8677 1.7193 1.6708 9508TIP3 OH285097 0.310 2.990 10.670 -0.7482 -0.3529 0.4309 9508TIP3 H185098 0.342 3.033 10.750 2.7982 2.1752 -2.0090 9508TIP3 H285099 0.242 3.048 10.637 -2.0109 -1.2500 1.3433 9509TIP3 OH285100 3.159 5.402 4.082 -0.1870 -0.3248 0.6939 9509TIP3 H185101 3.143 5.352 4.002 0.9129 -0.5004 0.5712 9509TIP3 H285102 3.166 5.336 4.151 1.1865 -0.3718 0.5441 9510TIP3 OH285103 2.997 8.698 -0.016 0.2665 0.6668 -0.2917 9510TIP3 H185104 3.050 8.629 0.024 -0.5902 -0.8450 -1.6557 9510TIP3 H285105 2.918 8.701 0.038 -0.9617 -1.4861 -1.7995 9511TIP3 OH285106 2.901 4.250 4.179 0.1907 -0.6566 0.3480 9511TIP3 H185107 2.927 4.159 4.197 -0.2436 -0.8224 0.1452 9511TIP3 H285108 2.811 4.255 4.210 0.0031 -0.4681 -0.2195 9512TIP3 OH285109 0.934 8.161 8.629 -0.4150 0.4256 -0.3990 9512TIP3 H185110 1.006 8.223 8.636 -0.2298 0.1921 -0.2335 9512TIP3 H285111 0.861 8.213 8.595 0.2228 0.3509 -1.9691 9513TIP3 OH285112 2.303 4.040 8.511 -0.3269 -0.1581 0.0328 9513TIP3 H185113 2.278 3.948 8.512 -1.4766 0.1356 0.2019 9513TIP3 H285114 2.372 4.048 8.576 -0.4171 -0.8480 0.2123 9514TIP3 OH285115 4.704 2.051 8.338 0.0476 0.3589 -0.5413 9514TIP3 H185116 4.758 2.025 8.263 2.5262 1.3279 0.7818 9514TIP3 H285117 4.698 1.972 8.392 0.3598 0.2951 -0.5971 9515TIP3 OH285118 5.341 1.546 11.243 -0.0080 0.1033 0.1246 9515TIP3 H185119 5.350 1.568 11.335 0.1585 -1.6221 0.5563 9515TIP3 H285120 5.259 1.588 11.216 -1.2532 -1.1802 1.6775 9516TIP3 OH285121 5.664 9.764 12.504 0.1056 0.3887 -0.3274 9516TIP3 H185122 5.723 9.809 12.443 2.1917 -1.5126 0.1241 9516TIP3 H285123 5.706 9.775 12.589 -0.1165 -1.1033 -0.0001 9517TIP3 OH285124 11.812 11.124 12.570 -0.0098 0.1725 -0.1432 9517TIP3 H185125 11.827 11.214 12.595 0.0645 0.1941 -0.2646 9517TIP3 H285126 11.890 11.099 12.521 1.0573 -0.7252 1.9123 9518TIP3 OH285127 4.869 1.545 1.276 0.7858 0.0291 -0.2511 9518TIP3 H185128 4.954 1.514 1.308 0.1806 0.3905 1.8513 9518TIP3 H285129 4.881 1.640 1.266 0.4425 0.1942 0.7826 9519TIP3 OH285130 8.329 11.704 2.484 0.0187 0.2826 0.8116 9519TIP3 H185131 8.262 11.772 2.491 0.5157 0.6926 1.5891 9519TIP3 H285132 8.408 11.742 2.522 0.2889 -0.7349 1.3160 9520TIP3 OH285133 2.252 8.313 3.066 0.2146 -0.1218 -0.0557 9520TIP3 H185134 2.194 8.365 3.122 -2.3576 -3.3811 0.6131 9520TIP3 H285135 2.340 8.333 3.099 -0.9653 0.3750 3.1983 9521TIP3 OH285136 11.058 5.169 9.229 -0.4339 0.5335 0.3520 9521TIP3 H185137 10.981 5.167 9.172 -0.0517 -2.0287 -0.1587 9521TIP3 H285138 11.037 5.110 9.301 0.5788 0.7874 0.8792 9522TIP3 OH285139 0.141 1.298 3.645 0.7112 -0.1202 -0.2750 9522TIP3 H185140 0.105 1.343 3.568 -1.2137 1.8185 1.6020 9522TIP3 H285141 0.152 1.367 3.710 0.7492 -1.8917 1.7079 9523TIP3 OH285142 5.524 4.513 8.658 0.0170 -0.3157 0.0587 9523TIP3 H185143 5.596 4.573 8.639 0.7345 -1.3319 -0.5406 9523TIP3 H285144 5.445 4.567 8.650 0.6152 0.4556 -0.9159 9524TIP3 OH285145 4.854 4.469 10.871 -0.2562 0.3906 -0.7885 9524TIP3 H185146 4.938 4.463 10.826 -0.4614 1.7625 -1.3749 9524TIP3 H285147 4.790 4.482 10.801 -0.6342 2.0543 -0.1765 9525TIP3 OH285148 11.055 0.435 3.365 -0.0777 0.0258 0.1635 9525TIP3 H185149 10.968 0.419 3.328 -0.7785 3.7627 -0.1693 9525TIP3 H285150 11.114 0.434 3.290 -0.4557 1.0333 -0.1648 9526TIP3 OH285151 8.138 8.511 0.296 0.3977 -0.0163 0.8160 9526TIP3 H185152 8.224 8.470 0.304 1.2421 1.3090 -0.8215 9526TIP3 H285153 8.147 8.595 0.340 1.4607 2.1205 -3.0101 9527TIP3 OH285154 6.386 5.586 10.715 0.3483 -0.0658 0.1550 9527TIP3 H185155 6.304 5.546 10.685 0.2580 0.5608 -0.4662 9527TIP3 H285156 6.402 5.657 10.653 -0.2027 1.7357 2.0007 9528TIP3 OH285157 5.597 11.226 8.700 -0.1596 0.0401 -0.3182 9528TIP3 H185158 5.571 11.193 8.614 0.1858 -0.7169 -0.1377 9528TIP3 H285159 5.514 11.246 8.744 -0.3948 -0.8703 -0.3236 9529TIP3 OH285160 9.065 10.417 10.629 0.0797 -0.6058 0.5587 9529TIP3 H185161 9.160 10.426 10.627 0.2752 -2.3824 -1.0555 9529TIP3 H285162 9.046 10.383 10.716 1.0290 -1.1705 0.5571 9530TIP3 OH285163 4.091 8.080 2.643 0.2832 -0.0096 -0.3578 9530TIP3 H185164 4.186 8.066 2.638 0.4945 1.5060 -1.0489 9530TIP3 H285165 4.069 8.059 2.734 1.5423 1.0190 0.2133 9531TIP3 OH285166 7.097 5.191 8.409 -0.2730 0.2589 -0.1503 9531TIP3 H185167 7.068 5.195 8.317 0.4002 0.5244 -0.3600 9531TIP3 H285168 7.050 5.263 8.452 0.2327 0.8343 -0.5376 9532TIP3 OH285169 5.588 5.560 9.113 0.0090 0.3654 0.4729 9532TIP3 H185170 5.661 5.498 9.110 1.3013 1.8484 -0.5536 9532TIP3 H285171 5.600 5.607 9.196 2.0297 2.5562 -0.9223 9533TIP3 OH285172 1.673 3.230 11.120 -0.2256 0.4873 -0.4906 9533TIP3 H185173 1.602 3.182 11.162 1.1973 -0.8270 0.5025 9533TIP3 H285174 1.650 3.230 11.027 0.7439 -4.2630 -0.9761 9534TIP3 OH285175 10.004 2.105 11.993 0.1417 -0.5897 0.4688 9534TIP3 H185176 10.094 2.105 11.960 0.3974 2.7504 0.8650 9534TIP3 H285177 9.950 2.098 11.914 0.7779 1.4008 -0.1987 9535TIP3 OH285178 4.942 11.082 1.383 -0.2675 -0.4046 0.3447 9535TIP3 H185179 5.011 11.091 1.318 -0.7196 -0.4923 -0.1522 9535TIP3 H285180 4.887 11.160 1.372 -1.4188 -1.3169 -0.6746 9536TIP3 OH285181 1.007 7.927 7.349 -0.4928 0.0315 0.0768 9536TIP3 H185182 0.939 7.992 7.328 -1.2327 -1.0403 -0.9455 9536TIP3 H285183 1.082 7.980 7.377 -0.4811 1.4327 -2.3564 9537TIP3 OH285184 0.928 9.256 9.432 0.4949 -0.4921 0.1464 9537TIP3 H185185 0.985 9.180 9.419 -0.4427 -1.0450 -0.9298 9537TIP3 H285186 0.859 9.225 9.490 -0.0500 -0.5506 -0.5296 9538TIP3 OH285187 9.748 7.174 9.176 -0.2627 0.5428 0.6786 9538TIP3 H185188 9.677 7.216 9.128 0.2816 1.4377 0.6253 9538TIP3 H285189 9.785 7.244 9.231 2.5197 0.9964 -1.5301 9539TIP3 OH285190 2.722 4.568 9.152 -0.1302 -0.2105 0.3955 9539TIP3 H185191 2.669 4.621 9.212 0.0948 1.2752 -0.6380 9539TIP3 H285192 2.784 4.522 9.208 -1.9972 -1.4226 1.5711 9540TIP3 OH285193 9.166 1.220 0.498 -0.1249 0.0912 0.5741 9540TIP3 H185194 9.094 1.241 0.437 -0.1923 -2.5187 -0.3842 9540TIP3 H285195 9.154 1.281 0.571 -1.6541 1.5651 -0.8079 9541TIP3 OH285196 6.988 0.749 2.025 0.3236 0.3055 -0.5982 9541TIP3 H185197 6.898 0.732 1.998 0.0543 -0.1361 0.5419 9541TIP3 H285198 6.981 0.825 2.083 0.4766 -0.5824 0.6235 9542TIP3 OH285199 11.131 7.551 2.117 0.5742 -0.5744 0.1328 9542TIP3 H185200 11.209 7.502 2.090 -0.1388 -2.7097 1.7434 9542TIP3 H285201 11.058 7.507 2.073 0.0543 0.0501 0.3629 9543TIP3 OH285202 1.896 10.441 11.553 -0.4390 0.5835 -0.0812 9543TIP3 H185203 1.910 10.351 11.522 0.4559 0.4780 0.5759 9543TIP3 H285204 1.844 10.431 11.633 -2.7431 0.8535 -1.4520 9544TIP3 OH285205 4.764 6.951 8.392 -0.4266 0.0697 1.0498 9544TIP3 H185206 4.740 6.899 8.468 1.5779 -2.9292 -0.1537 9544TIP3 H285207 4.841 7.000 8.420 -0.0586 -0.5668 1.1913 9545TIP3 OH285208 6.164 9.360 2.743 -0.0023 -0.2559 -0.2006 9545TIP3 H185209 6.202 9.390 2.825 0.4826 0.1939 -0.5873 9545TIP3 H285210 6.238 9.332 2.690 -0.3204 -0.6395 -0.4540 9546TIP3 OH285211 9.766 4.905 8.737 -0.0487 -0.3237 0.6887 9546TIP3 H185212 9.805 4.964 8.800 1.9639 1.4994 -2.0358 9546TIP3 H285213 9.824 4.829 8.735 1.6269 0.9133 -0.9406 9547TIP3 OH285214 7.028 1.777 0.613 0.2448 -0.4727 -0.3679 9547TIP3 H185215 7.039 1.833 0.536 1.9135 -2.0872 -1.3820 9547TIP3 H285216 6.949 1.726 0.595 1.4575 -1.9191 -1.7633 9548TIP3 OH285217 11.173 2.258 2.240 -0.1190 -0.3017 0.0279 9548TIP3 H185218 11.113 2.184 2.252 -1.8027 0.6973 -1.7046 9548TIP3 H285219 11.217 2.240 2.157 3.4027 -1.8462 1.9929 9549TIP3 OH285220 6.787 0.273 11.061 -0.2690 -0.5849 0.0482 9549TIP3 H185221 6.853 0.215 11.024 0.2992 0.5658 -0.7832 9549TIP3 H285222 6.710 0.259 11.006 -0.0922 -0.4433 -0.2344 9550TIP3 OH285223 1.127 10.406 9.356 -0.2443 -0.5159 -0.2761 9550TIP3 H185224 1.088 10.324 9.323 3.8296 -2.1858 -1.5335 9550TIP3 H285225 1.147 10.456 9.277 -1.7048 1.3117 0.4461 9551TIP3 OH285226 8.429 1.691 9.480 0.8206 0.8392 -0.0538 9551TIP3 H185227 8.451 1.669 9.570 -0.9233 -0.0992 0.1914 9551TIP3 H285228 8.404 1.783 9.482 0.7380 0.8044 0.4278 9552TIP3 OH285229 2.675 7.129 4.093 -0.1934 0.4522 -0.1433 9552TIP3 H185230 2.678 7.101 4.001 -0.1613 0.1253 -0.0415 9552TIP3 H285231 2.732 7.206 4.096 -2.3451 2.2134 -0.9932 9553TIP3 OH285232 1.294 10.914 11.855 0.4773 0.6968 0.7289 9553TIP3 H185233 1.199 10.929 11.855 -0.0532 -2.0173 0.2457 9553TIP3 H285234 1.332 10.998 11.829 -1.6403 2.3642 2.6069 9554TIP3 OH285235 7.998 4.377 11.737 -0.3885 0.2953 0.3519 9554TIP3 H185236 7.954 4.301 11.698 -1.0023 1.3084 -1.0081 9554TIP3 H285237 7.928 4.427 11.777 -0.2826 1.1524 -0.5055 9555TIP3 OH285238 5.730 0.055 3.665 0.1006 -0.5392 0.5908 9555TIP3 H185239 5.640 0.032 3.643 -0.8001 1.4770 1.8536 9555TIP3 H285240 5.759 -0.014 3.724 -0.2474 -1.7201 -0.5874 9556TIP3 OH285241 4.543 11.152 12.957 0.3237 -0.1552 1.0866 9556TIP3 H185242 4.559 11.114 12.870 0.9754 1.0186 0.6671 9556TIP3 H285243 4.457 11.193 12.950 0.6599 0.5185 0.7615 9557TIP3 OH285244 6.044 1.707 11.533 0.2468 0.3647 0.2244 9557TIP3 H185245 6.078 1.639 11.475 -0.9836 -0.9494 0.9874 9557TIP3 H285246 5.951 1.713 11.512 0.0630 0.8387 1.1130 9558TIP3 OH285247 3.195 0.810 4.884 0.3413 0.2155 0.2459 9558TIP3 H185248 3.110 0.771 4.861 0.8416 -1.1424 0.6348 9558TIP3 H285249 3.205 0.793 4.977 2.3019 -2.2456 -0.3117 9559TIP3 OH285250 6.228 5.567 8.968 0.1166 -0.5057 0.1150 9559TIP3 H185251 6.290 5.506 9.009 -0.9800 -2.3404 -0.8135 9559TIP3 H285252 6.226 5.540 8.876 0.9495 2.1589 -0.7713 9560TIP3 OH285253 5.550 5.308 4.473 -0.0904 -0.0940 -0.3564 9560TIP3 H185254 5.535 5.395 4.509 -0.4535 -0.4599 0.3857 9560TIP3 H285255 5.523 5.315 4.381 1.5797 1.0516 -0.8136 9561TIP3 OH285256 8.158 7.279 3.175 0.1921 0.0436 0.3702 9561TIP3 H185257 8.244 7.238 3.182 -0.3464 -1.6279 -1.7899 9561TIP3 H285258 8.098 7.217 3.217 -0.1163 0.7585 1.0269 9562TIP3 OH285259 3.389 5.068 3.063 0.3365 0.3203 -0.1985 9562TIP3 H185260 3.364 5.014 3.138 -0.4693 0.3209 -0.4636 9562TIP3 H285261 3.311 5.073 3.009 0.6540 1.0397 -0.6140 9563TIP3 OH285262 6.384 7.790 10.771 -0.7229 0.8987 0.4477 9563TIP3 H185263 6.457 7.779 10.709 -0.4255 -0.3535 0.9898 9563TIP3 H285264 6.380 7.884 10.787 -0.8981 1.2842 -1.5719 9564TIP3 OH285265 4.077 7.711 9.986 -0.0076 0.1159 -0.4024 9564TIP3 H185266 4.058 7.639 10.046 2.0231 -1.4805 -1.5713 9564TIP3 H285267 4.013 7.702 9.916 -0.3518 0.0300 -0.0792 9565TIP3 OH285268 9.394 3.922 0.205 0.0406 0.5387 0.0507 9565TIP3 H185269 9.343 3.843 0.191 -0.6420 0.6488 1.6967 9565TIP3 H285270 9.372 3.978 0.131 -0.2418 -0.4114 -0.5990 9566TIP3 OH285271 10.330 7.897 0.129 0.6062 -0.1851 0.8918 9566TIP3 H185272 10.376 7.894 0.045 -0.2511 -0.2953 0.4170 9566TIP3 H285273 10.309 7.806 0.148 -0.7695 0.0053 0.3387 9567TIP3 OH285274 6.399 7.146 11.340 -0.6554 0.3332 0.6127 9567TIP3 H185275 6.448 7.065 11.327 1.3415 1.5951 -0.0838 9567TIP3 H285276 6.393 7.185 11.253 1.8053 2.7424 1.3700 9568TIP3 OH285277 0.513 10.519 1.352 -0.0952 0.5394 0.3320 9568TIP3 H185278 0.574 10.470 1.296 0.9796 -0.2759 2.1370 9568TIP3 H285279 0.564 10.594 1.383 -0.4015 0.5331 0.8601 9569TIP3 OH285280 10.484 6.873 4.130 0.1063 0.0414 -0.2324 9569TIP3 H185281 10.538 6.936 4.082 -0.2836 -0.3042 -1.1455 9569TIP3 H285282 10.479 6.797 4.072 -2.7317 0.6726 -0.9524 9570TIP3 OH285283 9.872 7.414 9.264 -0.2224 0.0192 -0.6056 9570TIP3 H185284 9.894 7.432 9.355 -0.2844 -0.6733 -0.4559 9570TIP3 H285285 9.957 7.410 9.219 -0.0616 -1.6286 -0.2113 9571TIP3 OH285286 0.737 8.300 2.490 -0.4176 -0.1304 0.2602 9571TIP3 H185287 0.650 8.264 2.504 -0.9669 1.9244 2.6780 9571TIP3 H285288 0.726 8.361 2.417 -0.9967 0.1155 0.5505 9572TIP3 OH285289 10.489 10.436 1.432 0.2840 -0.2384 -0.2064 9572TIP3 H185290 10.524 10.349 1.410 1.3650 -0.1169 0.9024 9572TIP3 H285291 10.486 10.483 1.349 -0.0554 -1.2403 -0.7777 9573TIP3 OH285292 11.598 10.347 1.907 0.0591 0.0328 0.1359 9573TIP3 H185293 11.585 10.259 1.943 -0.8387 0.7456 1.6178 9573TIP3 H285294 11.690 10.347 1.878 0.2028 -1.2400 0.5333 9574TIP3 OH285295 10.601 11.733 2.518 -0.3585 -0.4135 -0.3390 9574TIP3 H185296 10.627 11.651 2.476 -1.0499 0.4905 -2.6717 9574TIP3 H285297 10.549 11.779 2.452 -1.5391 1.1257 1.5444 9575TIP3 OH285298 7.979 8.017 2.148 -0.2348 -0.2988 0.1025 9575TIP3 H185299 7.928 8.004 2.228 -0.4464 -2.1628 -0.2993 9575TIP3 H285300 8.043 7.947 2.149 2.1127 1.7177 0.3558 9576TIP3 OH285301 11.206 5.685 12.310 0.4309 0.0872 0.6710 9576TIP3 H185302 11.201 5.602 12.357 -0.7521 0.1905 0.7490 9576TIP3 H285303 11.230 5.749 12.377 0.1316 0.0072 0.8555 9577TIP3 OH285304 6.507 4.820 5.044 0.2466 -0.0748 0.5004 9577TIP3 H185305 6.542 4.741 5.085 2.1957 0.8814 0.7902 9577TIP3 H285306 6.570 4.889 5.067 -0.6123 1.2587 -0.9557 9578TIP3 OH285307 6.431 11.710 9.705 0.0359 -0.4864 0.2719 9578TIP3 H185308 6.341 11.729 9.677 0.0334 -0.6055 0.1970 9578TIP3 H285309 6.484 11.776 9.661 -0.2159 0.8411 1.8504 9579TIP3 OH285310 8.061 10.487 0.198 0.0639 -0.3065 0.4942 9579TIP3 H185311 8.015 10.424 0.253 -2.3365 1.2275 0.3629 9579TIP3 H285312 8.026 10.572 0.224 -1.7725 0.4814 -3.7497 9580TIP3 OH285313 3.671 0.055 1.867 0.3540 0.1045 -0.5660 9580TIP3 H185314 3.723 -0.022 1.890 2.3503 1.2914 -0.8545 9580TIP3 H285315 3.732 0.128 1.876 -1.6489 1.7533 0.3161 9581TIP3 OH285316 1.573 3.682 3.500 -0.1181 0.0412 0.0307 9581TIP3 H185317 1.490 3.729 3.508 0.8537 1.5593 1.8831 9581TIP3 H285318 1.558 3.600 3.548 -1.0840 -0.6048 -1.2727 9582TIP3 OH285319 2.482 3.703 8.708 -0.2011 -0.3178 0.0870 9582TIP3 H185320 2.527 3.785 8.728 1.0630 -1.0272 0.2794 9582TIP3 H285321 2.492 3.651 8.788 -2.8949 0.1020 0.8020 9583TIP3 OH285322 10.702 10.270 1.202 -0.4005 0.0240 0.4191 9583TIP3 H185323 10.724 10.256 1.294 -0.9645 -0.7045 0.4474 9583TIP3 H285324 10.691 10.182 1.166 0.2421 0.2848 -0.4569 9584TIP3 OH285325 3.670 6.424 2.353 -0.2004 -0.1430 -0.3838 9584TIP3 H185326 3.657 6.384 2.267 1.6140 -0.5071 -0.5322 9584TIP3 H285327 3.707 6.354 2.407 -0.0925 0.4350 0.3101 9585TIP3 OH285328 2.284 0.084 0.893 0.1168 -0.0188 0.2772 9585TIP3 H185329 2.255 0.044 0.811 -2.4211 -0.3947 1.2829 9585TIP3 H285330 2.268 0.177 0.881 -3.1140 -0.3352 1.3065 9586TIP3 OH285331 2.563 5.935 1.189 -0.2947 0.3937 -0.0975 9586TIP3 H185332 2.478 5.966 1.159 0.1568 0.1549 -1.7509 9586TIP3 H285333 2.571 5.968 1.278 -1.9071 0.8172 -0.0755 9587TIP3 OH285334 5.059 3.532 9.477 0.1893 0.0707 -0.0751 9587TIP3 H185335 5.105 3.606 9.436 -2.3229 -0.1926 -3.8320 9587TIP3 H285336 5.090 3.532 9.567 1.9836 4.3228 -0.4559 9588TIP3 OH285337 4.809 0.648 3.289 -0.0288 -1.1269 0.3534 9588TIP3 H185338 4.889 0.598 3.305 0.3418 -1.2196 -1.5628 9588TIP3 H285339 4.839 0.728 3.246 -0.7938 -0.1711 1.5607 9589TIP3 OH285340 11.215 7.996 4.404 0.1589 -0.4121 -0.6255 9589TIP3 H185341 11.145 8.004 4.469 1.2308 0.3148 0.4984 9589TIP3 H285342 11.224 8.084 4.368 0.3857 -0.5425 -0.8891 9590TIP3 OH285343 11.670 1.538 10.214 0.0005 -0.0303 -0.0717 9590TIP3 H185344 11.730 1.464 10.223 -1.1532 -0.9143 0.6105 9590TIP3 H285345 11.601 1.520 10.278 0.4117 2.3598 1.1480 9591TIP3 OH285346 1.987 3.766 11.016 0.0658 -0.0129 0.7985 9591TIP3 H185347 1.958 3.850 10.981 0.9574 -0.0018 0.0519 9591TIP3 H285348 1.956 3.701 10.954 -0.2162 -0.2015 1.1313 9592TIP3 OH285349 8.224 3.370 4.330 0.2649 0.5155 -0.3923 9592TIP3 H185350 8.166 3.423 4.385 1.1352 1.9947 -0.8432 9592TIP3 H285351 8.302 3.357 4.384 -0.4592 -1.5237 0.2385 9593TIP3 OH285352 10.355 0.094 0.421 -0.5652 -0.6570 -0.6226 9593TIP3 H185353 10.327 0.183 0.402 -0.0903 -0.3950 -0.0896 9593TIP3 H285354 10.343 0.047 0.338 0.9299 0.3282 -1.4208 9594TIP3 OH285355 11.914 3.813 1.371 -0.0744 -0.9895 0.3247 9594TIP3 H185356 11.823 3.787 1.356 0.0927 -1.1736 -0.4002 9594TIP3 H285357 11.932 3.785 1.461 -0.3547 -2.0868 0.0554 9595TIP3 OH285358 7.544 10.867 9.730 0.1327 -0.0528 -0.2892 9595TIP3 H185359 7.562 10.927 9.803 -1.4472 0.6618 -0.4439 9595TIP3 H285360 7.489 10.798 9.769 -1.3933 0.7601 -0.9375 9596TIP3 OH285361 0.818 6.006 0.669 0.0504 -0.6310 0.5917 9596TIP3 H185362 0.890 5.948 0.645 0.6745 0.6849 -0.8897 9596TIP3 H285363 0.748 5.984 0.608 0.7459 0.9841 -0.8824 9597TIP3 OH285364 6.169 7.441 2.890 -0.3127 -0.0089 0.3215 9597TIP3 H185365 6.089 7.452 2.839 -0.6608 1.4036 1.1264 9597TIP3 H285366 6.151 7.366 2.948 -0.7918 -0.1179 0.0292 9598TIP3 OH285367 10.548 2.858 10.878 -0.8388 -0.1626 -0.4632 9598TIP3 H185368 10.578 2.779 10.924 -0.7181 1.1412 1.8788 9598TIP3 H285369 10.627 2.893 10.837 -0.2871 0.1107 0.7560 9599TIP3 OH285370 0.195 8.937 11.412 0.3276 -0.3491 0.0926 9599TIP3 H185371 0.257 8.979 11.351 0.2048 -1.1051 -0.5640 9599TIP3 H285372 0.110 8.948 11.370 0.2401 -0.8773 0.1364 9600TIP3 OH285373 0.457 5.549 8.717 -0.2189 -0.4346 0.0435 9600TIP3 H185374 0.426 5.603 8.789 0.4952 -1.4759 1.1736 9600TIP3 H285375 0.518 5.487 8.758 -0.1351 -1.3396 -1.3811 9601TIP3 OH285376 3.964 4.798 10.935 -0.8837 -0.3467 0.0275 9601TIP3 H185377 4.011 4.724 10.897 -1.3441 -0.5775 -0.1012 9601TIP3 H285378 3.961 4.863 10.865 1.1748 0.5692 0.7329 9602TIP3 OH285379 10.607 2.338 8.423 0.7003 0.1500 -0.2436 9602TIP3 H185380 10.553 2.398 8.475 0.8002 1.2346 -1.3471 9602TIP3 H285381 10.578 2.352 8.333 2.0156 -0.1037 -0.7217 9603TIP3 OH285382 3.955 1.278 3.957 0.2371 0.1807 0.1250 9603TIP3 H185383 3.953 1.324 4.040 0.6309 -0.8893 0.7524 9603TIP3 H285384 4.042 1.295 3.921 -0.0762 0.9813 -0.2859 9604TIP3 OH285385 5.592 3.435 10.115 -0.1014 -0.6946 -0.0394 9604TIP3 H185386 5.619 3.343 10.111 -0.3863 -0.9325 2.0446 9604TIP3 H285387 5.643 3.471 10.188 -0.6713 0.5467 -0.2372 9605TIP3 OH285388 7.215 2.356 2.488 0.2523 -0.7304 0.1429 9605TIP3 H185389 7.212 2.451 2.477 -1.0886 -0.5964 1.4069 9605TIP3 H285390 7.123 2.330 2.493 0.5203 -2.3691 -2.0332 9606TIP3 OH285391 3.961 2.980 8.184 -0.1533 0.2153 0.1802 9606TIP3 H185392 4.025 2.910 8.171 -0.2260 0.5703 -2.9772 9606TIP3 H285393 3.876 2.937 8.184 -0.0986 0.1058 0.5152 9607TIP3 OH285394 10.877 9.752 3.307 0.0134 -0.4097 0.6133 9607TIP3 H185395 10.828 9.695 3.366 -1.5078 -0.1249 -0.3135 9607TIP3 H285396 10.841 9.839 3.322 0.5448 -0.1158 0.2214 9608TIP3 OH285397 11.620 1.957 11.776 -0.8390 0.2663 0.2566 9608TIP3 H185398 11.709 1.981 11.804 0.4086 -1.6389 -1.7354 9608TIP3 H285399 11.597 2.022 11.710 0.4707 -0.9270 -1.4993 9609TIP3 OH285400 5.082 4.191 11.721 0.3744 0.0210 0.2942 9609TIP3 H185401 5.043 4.128 11.782 0.5089 0.0055 0.3652 9609TIP3 H285402 5.028 4.270 11.731 0.7223 0.1970 0.8335 9610TIP3 OH285403 10.400 7.798 3.419 -0.7358 0.1988 -0.0877 9610TIP3 H185404 10.367 7.780 3.331 -0.4757 3.2921 -0.9417 9610TIP3 H285405 10.493 7.778 3.414 -1.2930 -3.0246 0.6273 9611TIP3 OH285406 1.429 8.512 8.318 -0.5162 -0.2035 -0.3537 9611TIP3 H185407 1.405 8.432 8.273 0.7963 -0.8431 0.0268 9611TIP3 H285408 1.368 8.518 8.392 -0.2001 -1.2274 0.0054 9612TIP3 OH285409 4.593 2.808 3.268 0.5287 0.4783 -0.5255 9612TIP3 H185410 4.591 2.827 3.362 -0.6613 -1.5083 -0.0952 9612TIP3 H285411 4.685 2.789 3.249 0.7500 0.7131 0.2624 9613TIP3 OH285412 3.088 2.288 0.334 -0.2023 0.2295 -0.7948 9613TIP3 H185413 3.164 2.229 0.324 -2.5063 -2.6874 -3.0651 9613TIP3 H285414 3.103 2.357 0.269 1.3531 0.7787 0.1058 9614TIP3 OH285415 7.073 6.329 4.428 0.2744 0.1287 0.5020 9614TIP3 H185416 7.150 6.271 4.430 -0.4319 -0.8794 -0.3904 9614TIP3 H285417 7.003 6.277 4.465 -0.3767 0.3966 -0.3160 9615TIP3 OH285418 5.364 1.595 10.338 0.1273 -0.6620 0.5396 9615TIP3 H185419 5.279 1.588 10.382 0.2508 0.2248 0.9330 9615TIP3 H285420 5.345 1.633 10.253 0.2723 0.8543 1.1601 9616TIP3 OH285421 7.456 2.709 8.957 -0.4309 -0.0108 -0.8652 9616TIP3 H185422 7.444 2.629 9.008 -2.5036 1.0134 0.3571 9616TIP3 H285423 7.510 2.681 8.882 -2.0313 -2.8144 -1.1258 9617TIP3 OH285424 5.046 5.395 11.822 0.3160 0.3765 -0.3395 9617TIP3 H185425 4.976 5.384 11.886 0.2289 1.1278 -0.3004 9617TIP3 H285426 5.082 5.307 11.810 -0.2807 0.0805 0.0409 9618TIP3 OH285427 8.208 10.951 0.304 0.0655 0.1718 -0.2910 9618TIP3 H185428 8.156 11.031 0.304 0.1060 0.2546 -2.3523 9618TIP3 H285429 8.153 10.887 0.259 0.7918 -0.4179 -0.3589 9619TIP3 OH285430 11.106 10.782 3.460 -0.1122 -0.4665 0.4687 9619TIP3 H185431 11.153 10.791 3.543 1.1025 -0.9327 -0.1309 9619TIP3 H285432 11.156 10.835 3.399 -2.4732 2.0081 0.5327 9620TIP3 OH285433 5.676 3.975 10.487 -0.2034 -0.6429 -0.2244 9620TIP3 H185434 5.741 3.959 10.556 -0.8726 0.7820 0.8019 9620TIP3 H285435 5.595 3.994 10.535 -0.9342 -0.6220 -1.4347 9621TIP3 OH285436 9.265 8.439 11.214 -0.2703 0.2750 -0.1261 9621TIP3 H185437 9.178 8.428 11.251 -0.1988 0.5596 0.1335 9621TIP3 H285438 9.325 8.425 11.288 -0.1690 2.4119 0.2879 9622TIP3 OH285439 4.472 3.154 4.080 -0.1663 -0.4842 0.5249 9622TIP3 H185440 4.455 3.198 3.997 0.4002 -0.9900 0.1226 9622TIP3 H285441 4.386 3.142 4.120 -0.6647 -1.9562 -0.8959 9623TIP3 OH285442 0.068 6.072 1.014 0.8027 0.1295 -0.2295 9623TIP3 H185443 0.049 5.993 0.963 -0.6370 -0.2413 0.8489 9623TIP3 H285444 0.099 6.135 0.949 -1.0540 -0.3045 -1.6209 9624TIP3 OH285445 4.582 3.007 11.250 0.0877 0.4661 0.7665 9624TIP3 H185446 4.565 3.016 11.344 0.1512 2.0946 0.6484 9624TIP3 H285447 4.528 3.074 11.209 -1.1709 -1.2515 -0.5428 9625TIP3 OH285448 9.059 3.936 10.353 0.0753 -0.7001 0.2266 9625TIP3 H185449 9.128 3.941 10.286 -1.1936 0.7078 -1.0384 9625TIP3 H285450 9.082 3.858 10.404 2.5601 -0.3232 -0.1600 9626TIP3 OH285451 11.249 1.872 1.347 0.3366 -0.4742 0.3478 9626TIP3 H185452 11.341 1.870 1.320 -0.1186 -0.4569 -1.2797 9626TIP3 H285453 11.247 1.935 1.419 1.5604 -0.2969 0.2576 9627TIP3 OH285454 2.123 5.956 3.401 0.3332 -0.4612 0.2011 9627TIP3 H185455 2.062 5.920 3.337 -2.8165 2.2831 1.3690 9627TIP3 H285456 2.120 5.896 3.475 -0.3427 -0.7601 -0.0681 9628TIP3 OH285457 10.319 11.295 11.555 0.1491 -0.0113 0.4070 9628TIP3 H185458 10.306 11.201 11.547 -0.0224 0.1155 -1.2680 9628TIP3 H285459 10.393 11.314 11.496 -0.2367 0.9727 0.2123 9629TIP3 OH285460 2.466 9.907 11.689 -0.2224 0.5462 -0.3001 9629TIP3 H185461 2.414 9.969 11.739 0.1819 0.8545 -0.2616 9629TIP3 H285462 2.478 9.833 11.749 0.3247 0.9448 0.0993 9630TIP3 OH285463 5.117 0.613 11.507 0.0677 -0.6540 -0.2619 9630TIP3 H185464 5.188 0.654 11.458 -0.7931 0.5863 -0.5100 9630TIP3 H285465 5.143 0.624 11.599 -0.5601 1.3177 -0.2758 9631TIP3 OH285466 10.712 11.412 10.526 0.5003 0.4618 0.6799 9631TIP3 H185467 10.788 11.451 10.483 1.9515 -0.5035 2.2808 9631TIP3 H285468 10.639 11.468 10.499 1.6305 1.0134 -1.4465 9632TIP3 OH285469 8.788 11.178 2.708 -0.5638 0.3186 -0.5609 9632TIP3 H185470 8.879 11.206 2.711 -0.7406 0.8350 0.0672 9632TIP3 H285471 8.786 11.098 2.761 -0.7263 1.0607 0.5927 9633TIP3 OH285472 3.082 0.877 2.508 0.2993 -0.7943 0.1976 9633TIP3 H185473 3.075 0.804 2.446 0.8917 1.4457 -2.7335 9633TIP3 H285474 3.168 0.915 2.491 0.7506 -0.4076 2.9149 9634TIP3 OH285475 10.722 3.655 12.270 0.7793 -0.3739 -0.4633 9634TIP3 H185476 10.675 3.669 12.188 0.4980 -1.2935 -0.4699 9634TIP3 H285477 10.702 3.733 12.322 -1.0725 -0.8994 -0.3245 9635TIP3 OH285478 6.848 6.783 2.090 0.1843 0.2872 0.0243 9635TIP3 H185479 6.753 6.791 2.096 0.1885 0.4727 -0.1605 9635TIP3 H285480 6.880 6.807 2.177 -0.0348 -1.2633 0.5605 9636TIP3 OH285481 7.662 8.100 4.064 -0.1145 -0.8524 0.2100 9636TIP3 H185482 7.735 8.050 4.028 0.5340 0.5699 -0.4889 9636TIP3 H285483 7.701 8.150 4.136 -0.8292 -1.5701 1.1198 9637TIP3 OH285484 4.391 6.893 0.518 -0.5862 -0.8467 -0.1691 9637TIP3 H185485 4.358 6.969 0.567 1.0980 0.1039 -0.4421 9637TIP3 H285486 4.467 6.863 0.568 -0.6962 -1.8144 -0.5571 9638TIP3 OH285487 11.554 7.281 0.570 -0.3343 0.3652 0.0094 9638TIP3 H185488 11.522 7.218 0.505 1.0991 -1.0504 0.5963 9638TIP3 H285489 11.607 7.343 0.519 0.3894 -0.4597 -0.2665 9639TIP3 OH285490 3.427 5.457 4.140 -0.2007 0.2208 -0.0312 9639TIP3 H185491 3.335 5.470 4.118 -0.4370 0.1534 0.8765 9639TIP3 H285492 3.426 5.434 4.233 0.7930 0.9119 0.1594 9640TIP3 OH285493 2.266 4.852 0.297 0.2400 0.0173 0.1323 9640TIP3 H185494 2.183 4.884 0.261 -0.0335 -0.2306 0.5348 9640TIP3 H285495 2.333 4.894 0.243 -0.1138 1.1614 0.5408 9641TIP3 OH285496 5.713 2.738 0.904 -0.0655 -0.4423 0.1836 9641TIP3 H185497 5.730 2.682 0.980 -1.8420 -0.2799 0.7508 9641TIP3 H285498 5.710 2.677 0.830 -0.7081 -0.9421 0.6123 9642TIP3 OH285499 10.642 0.111 9.400 0.0550 -0.9846 -0.0405 9642TIP3 H185500 10.666 0.022 9.375 0.4941 -0.7598 -0.4327 9642TIP3 H285501 10.669 0.165 9.326 0.6431 -0.4082 0.5870 9643TIP3 OH285502 3.508 9.745 0.342 -0.0118 0.6798 -0.3491 9643TIP3 H185503 3.549 9.832 0.342 0.4291 0.5109 1.6922 9643TIP3 H285504 3.418 9.761 0.313 0.0540 1.8352 0.0284 9644TIP3 OH285505 3.286 9.273 0.032 1.1317 -0.0546 0.6043 9644TIP3 H185506 3.341 9.279 -0.046 -0.6794 -2.4136 -1.0035 9644TIP3 H285507 3.315 9.193 0.075 0.0066 -0.5107 0.5470 9645TIP3 OH285508 10.587 3.840 9.022 -0.1719 -0.4137 -0.7844 9645TIP3 H185509 10.634 3.809 9.099 0.8843 0.8259 -0.9064 9645TIP3 H285510 10.509 3.884 9.058 2.5811 4.4266 0.0873 9646TIP3 OH285511 6.061 8.415 12.074 -0.4703 0.3017 -0.6564 9646TIP3 H185512 6.063 8.358 12.151 -0.8928 0.0015 -0.8664 9646TIP3 H285513 5.973 8.452 12.074 -0.6636 -0.1339 -1.3094 9647TIP3 OH285514 0.570 3.563 11.177 1.2168 0.8646 -0.2887 9647TIP3 H185515 0.508 3.539 11.245 1.3569 -1.7463 -0.9919 9647TIP3 H285516 0.526 3.542 11.095 1.4636 2.9392 -1.0146 9648TIP3 OH285517 7.621 7.937 10.860 -0.0025 -0.1360 -0.1181 9648TIP3 H185518 7.526 7.924 10.869 -0.4168 1.4017 -1.9096 9648TIP3 H285519 7.649 7.867 10.801 -0.6912 1.4319 -2.4410 9649TIP3 OH285520 3.148 6.651 10.888 0.0215 0.2272 0.3018 9649TIP3 H185521 3.078 6.605 10.934 -0.0950 0.1990 0.0998 9649TIP3 H285522 3.207 6.582 10.859 1.4672 0.4081 2.6111 9650TIP3 OH285523 7.866 0.249 11.034 0.0140 0.5158 -0.2760 9650TIP3 H185524 7.932 0.181 11.046 -0.6034 -0.4811 -2.0981 9650TIP3 H285525 7.914 0.323 10.997 0.2263 -0.0173 -1.0985 9651TIP3 OH285526 2.774 2.046 3.624 0.1707 -0.1567 0.4125 9651TIP3 H185527 2.839 2.114 3.606 -0.6592 0.0883 -2.0619 9651TIP3 H285528 2.734 2.073 3.707 0.9675 1.4828 0.3169 9652TIP3 OH285529 0.209 8.491 12.171 -0.0438 -0.1323 0.4140 9652TIP3 H185530 0.203 8.411 12.223 -0.3521 0.9646 2.1800 9652TIP3 H285531 0.119 8.509 12.143 -0.0356 -0.1998 0.3443 9653TIP3 OH285532 9.761 10.311 9.528 0.9346 0.3066 0.2171 9653TIP3 H185533 9.738 10.261 9.606 1.4036 1.0535 0.8416 9653TIP3 H285534 9.694 10.379 9.523 0.9893 0.3486 0.0545 9654TIP3 OH285535 3.791 7.738 10.230 0.5653 -0.3017 0.0840 9654TIP3 H185536 3.815 7.830 10.220 1.3648 -0.6929 -2.1910 9654TIP3 H285537 3.695 7.738 10.229 0.5466 0.4299 -1.2998 9655TIP3 OH285538 6.757 0.678 12.799 -0.0063 -0.3041 -0.0428 9655TIP3 H185539 6.766 0.707 12.708 1.2498 -1.4647 -0.3249 9655TIP3 H285540 6.663 0.669 12.813 -0.3039 1.2991 -0.7440 9656TIP3 OH285541 6.823 9.017 1.026 -0.4008 0.2611 -0.6307 9656TIP3 H185542 6.876 9.079 0.976 -1.4642 2.5104 0.8789 9656TIP3 H285543 6.878 8.996 1.102 -0.0187 -0.7607 -1.1682 9657TIP3 OH285544 3.206 11.153 10.893 -0.3933 0.1816 -0.2832 9657TIP3 H185545 3.134 11.212 10.871 0.3011 1.2355 0.1911 9657TIP3 H285546 3.270 11.208 10.938 0.5111 -0.8274 -0.2750 9658TIP3 OH285547 6.687 4.743 11.883 -0.2243 0.2150 0.0194 9658TIP3 H185548 6.769 4.786 11.907 -0.0170 -1.6582 3.2383 9658TIP3 H285549 6.622 4.779 11.944 -1.9287 1.6598 -2.4632 9659TIP3 OH285550 4.128 9.859 1.121 0.0152 0.4238 0.4518 9659TIP3 H185551 4.111 9.830 1.032 2.1119 -1.5620 0.6097 9659TIP3 H285552 4.098 9.787 1.176 2.3157 -0.1377 1.0738 9660TIP3 OH285553 5.469 3.473 3.749 -0.7463 -0.7036 -0.0068 9660TIP3 H185554 5.485 3.440 3.661 -0.6830 1.2851 -0.7918 9660TIP3 H285555 5.511 3.409 3.807 -0.6630 -1.9619 -1.4079 9661TIP3 OH285556 4.007 0.919 3.686 0.3379 0.0658 0.3061 9661TIP3 H185557 4.020 0.947 3.595 -0.8490 0.7552 0.3138 9661TIP3 H285558 4.050 0.834 3.692 -0.6518 -0.5977 -1.2797 9662TIP3 OH285559 3.255 4.791 0.590 0.3223 -0.7854 -0.0751 9662TIP3 H185560 3.252 4.730 0.664 -0.0980 -1.2264 -0.4467 9662TIP3 H285561 3.179 4.847 0.603 0.2949 -0.8109 -0.1238 9663TIP3 OH285562 2.048 6.562 12.571 -0.1182 0.0317 0.4172 9663TIP3 H185563 1.965 6.609 12.570 0.4150 1.0119 -0.9117 9663TIP3 H285564 2.112 6.626 12.542 0.5251 -1.6659 -2.2911 9664TIP3 OH285565 2.660 0.566 11.357 0.2633 -0.5779 1.0878 9664TIP3 H185566 2.583 0.620 11.375 0.0278 -0.5534 0.0773 9664TIP3 H285567 2.672 0.514 11.437 -0.0957 0.2566 1.6983 9665TIP3 OH285568 3.528 1.401 1.161 0.1544 -0.4393 0.4389 9665TIP3 H185569 3.436 1.387 1.183 -0.8230 0.7242 -2.3484 9665TIP3 H285570 3.575 1.394 1.244 -2.4083 -1.2444 1.9233 9666TIP3 OH285571 3.889 7.500 9.397 0.2750 -0.0555 -0.4918 9666TIP3 H185572 3.808 7.484 9.447 -0.3659 2.0630 -0.7690 9666TIP3 H285573 3.859 7.522 9.309 1.0665 1.5325 -0.4048 9667TIP3 OH285574 6.779 10.031 9.951 -0.7399 0.3838 -0.1980 9667TIP3 H185575 6.825 9.968 9.895 0.7239 1.8704 -0.7535 9667TIP3 H285576 6.690 9.997 9.957 -0.0601 -1.6244 -0.6213 9668TIP3 OH285577 1.365 10.273 3.290 0.3071 -0.0305 0.3477 9668TIP3 H185578 1.417 10.353 3.278 1.7988 -0.5714 2.5340 9668TIP3 H285579 1.274 10.301 3.281 0.8722 1.4473 -1.1676 9669TIP3 OH285580 2.018 9.281 0.856 -0.4798 0.0653 0.1171 9669TIP3 H185581 1.992 9.335 0.782 -1.2020 -2.5777 -1.7249 9669TIP3 H285582 1.936 9.265 0.904 -0.3831 0.1223 0.3019 9670TIP3 OH285583 4.023 11.055 10.759 -0.3994 -0.1049 0.0681 9670TIP3 H185584 4.035 10.971 10.802 -1.8917 0.3175 1.4053 9670TIP3 H285585 4.034 11.120 10.828 -2.4498 0.6077 -0.1867 9671TIP3 OH285586 10.351 8.228 0.793 0.2792 -0.2697 0.2974 9671TIP3 H185587 10.399 8.196 0.716 -0.5560 0.5899 -0.6008 9671TIP3 H285588 10.341 8.150 0.848 0.3547 -1.0522 -0.7491 9672TIP3 OH285589 5.903 3.338 2.249 -1.1925 -0.2437 -0.0496 9672TIP3 H185590 5.825 3.357 2.301 -2.7309 -1.1645 -1.9064 9672TIP3 H285591 5.953 3.420 2.250 -2.2993 0.4533 0.9517 9673TIP3 OH285592 6.455 3.851 8.981 0.1657 0.2889 -0.0526 9673TIP3 H185593 6.545 3.885 8.985 0.5510 -0.2439 -2.4371 9673TIP3 H285594 6.432 3.859 8.888 -1.8985 -0.5284 0.3559 9674TIP3 OH285595 9.850 1.920 0.737 0.2422 -0.4805 0.3495 9674TIP3 H185596 9.840 1.831 0.771 0.4544 -0.4517 0.4919 9674TIP3 H285597 9.945 1.932 0.732 0.2103 -0.4177 -0.0769 9675TIP3 OH285598 10.179 10.196 8.730 0.9490 0.3085 -0.2518 9675TIP3 H185599 10.096 10.148 8.723 2.1510 -2.2489 1.5239 9675TIP3 H285600 10.227 10.170 8.652 0.9280 -0.0344 -0.1560 9676TIP3 OH285601 7.242 9.146 3.581 0.2386 -0.0041 -0.0844 9676TIP3 H185602 7.249 9.183 3.493 0.8440 -0.5423 -0.2712 9676TIP3 H285603 7.315 9.185 3.630 1.1398 -1.2280 -0.3993 9677TIP3 OH285604 6.854 6.467 12.510 0.3067 -0.0136 -0.5322 9677TIP3 H185605 6.837 6.470 12.416 0.3395 1.5658 -0.5108 9677TIP3 H285606 6.810 6.545 12.545 1.1944 0.0041 0.5999 9678TIP3 OH285607 6.247 3.348 11.311 -0.0972 0.0912 -0.7311 9678TIP3 H185608 6.197 3.425 11.284 -0.9334 -0.5131 -0.9447 9678TIP3 H285609 6.314 3.337 11.243 0.3590 0.9286 -0.4231 9679TIP3 OH285610 7.561 0.560 11.171 -0.1772 -0.1858 -0.4960 9679TIP3 H185611 7.647 0.570 11.213 -0.9390 -0.1851 1.1224 9679TIP3 H285612 7.578 0.500 11.098 1.0062 -1.0597 0.4396 9680TIP3 OH285613 8.010 9.370 4.646 -0.6351 -0.7629 -0.0341 9680TIP3 H185614 8.054 9.446 4.607 0.0182 -1.9143 -1.6439 9680TIP3 H285615 7.938 9.408 4.696 0.6356 1.0159 0.5813 9681TIP3 OH285616 0.538 8.461 11.717 0.6118 0.4201 -1.1640 9681TIP3 H185617 0.517 8.552 11.696 -2.0639 0.8819 2.4248 9681TIP3 H285618 0.479 8.410 11.662 -0.8873 1.1623 -0.3311 9682TIP3 OH285619 7.414 6.036 8.261 -0.0079 -0.4143 -0.4163 9682TIP3 H185620 7.495 5.999 8.225 1.7315 -0.9826 3.5768 9682TIP3 H285621 7.398 6.115 8.209 1.4713 -1.7505 -3.1122 9683TIP3 OH285622 5.118 9.305 12.723 -0.4000 -0.2036 0.2731 9683TIP3 H185623 5.051 9.238 12.740 -0.9173 0.4329 0.8193 9683TIP3 H285624 5.073 9.370 12.669 0.6184 -1.1407 -1.8049 9684TIP3 OH285625 7.918 6.285 5.020 0.3212 0.1631 -0.2698 9684TIP3 H185626 7.961 6.293 5.105 -0.0456 0.0141 -0.0656 9684TIP3 H285627 7.961 6.211 4.978 -0.7409 -0.9898 0.5612 9685TIP3 OH285628 6.050 6.695 2.574 -0.6839 -0.3792 -0.2435 9685TIP3 H185629 6.085 6.695 2.664 -0.8376 0.1010 -0.1845 9685TIP3 H285630 6.054 6.786 2.547 -0.6759 -0.5195 -0.7156 9686TIP3 OH285631 0.824 11.360 3.221 -0.2236 -0.3168 -0.5885 9686TIP3 H185632 0.865 11.318 3.146 -1.1123 -1.7699 -0.2931 9686TIP3 H285633 0.897 11.378 3.281 0.1319 -1.9299 -0.5010 9687TIP3 OH285634 1.972 8.793 9.867 -0.3652 0.1450 -0.3678 9687TIP3 H185635 1.935 8.790 9.778 0.6551 0.0465 -0.8049 9687TIP3 H285636 2.064 8.815 9.853 -0.3725 0.9432 0.7272 9688TIP3 OH285637 10.805 6.841 2.097 -0.1599 -0.6509 0.5896 9688TIP3 H185638 10.778 6.895 2.171 -4.2602 -2.1175 0.4028 9688TIP3 H285639 10.810 6.902 2.023 -0.1102 0.1749 1.2596 9689TIP3 OH285640 1.259 9.877 9.101 0.0218 0.7021 0.0239 9689TIP3 H185641 1.166 9.852 9.098 0.3806 -0.5786 -1.0978 9689TIP3 H285642 1.303 9.801 9.140 0.9910 -0.0601 -2.4235 9690TIP3 OH285643 9.926 0.929 9.797 0.1529 -0.4600 -0.1590 9690TIP3 H185644 9.838 0.949 9.766 0.5468 1.2664 -0.2136 9690TIP3 H285645 9.982 0.938 9.720 0.3931 -1.6971 -0.1589 9691TIP3 OH285646 3.933 7.533 2.356 0.4139 0.3312 -0.1373 9691TIP3 H185647 3.973 7.451 2.387 -0.2041 -0.1053 -0.4872 9691TIP3 H285648 3.951 7.596 2.426 1.5231 0.0893 -0.1911 9692TIP3 OH285649 9.316 4.151 0.037 -0.0402 -0.5969 0.2956 9692TIP3 H185650 9.244 4.140 -0.024 0.0206 -0.7661 0.2548 9692TIP3 H285651 9.274 4.176 0.119 -0.0250 1.2685 -0.2197 9693TIP3 OH285652 4.164 3.930 0.516 0.2143 -0.4037 0.0777 9693TIP3 H185653 4.166 4.011 0.464 1.5235 -0.7388 -0.4115 9693TIP3 H285654 4.156 3.961 0.607 -1.4032 0.1995 -0.2237 9694TIP3 OH285655 9.153 4.120 1.860 0.1298 -0.5107 -0.1698 9694TIP3 H185656 9.175 4.035 1.822 -0.4180 -1.5712 1.7593 9694TIP3 H285657 9.057 4.125 1.853 -0.2623 -1.7554 2.9255 9695TIP3 OH285658 3.099 2.448 7.826 0.5062 0.0622 0.0998 9695TIP3 H185659 3.004 2.439 7.812 0.5620 -0.5154 0.0487 9695TIP3 H285660 3.107 2.472 7.918 0.3453 -0.8815 0.3752 9696TIP3 OH285661 3.055 3.492 11.891 0.1761 -0.2477 0.6641 9696TIP3 H185662 3.076 3.573 11.844 2.0215 -0.5382 0.9061 9696TIP3 H285663 2.987 3.450 11.837 1.1323 0.1675 -0.9545 9697TIP3 OH285664 10.384 6.930 10.669 -0.1749 0.0468 -0.6027 9697TIP3 H185665 10.414 7.006 10.619 1.7372 -2.0213 -2.8471 9697TIP3 H285666 10.447 6.862 10.649 -1.6425 -2.1066 1.5561 9698TIP3 OH285667 3.305 7.200 11.301 -0.0377 -0.3391 -0.0934 9698TIP3 H185668 3.250 7.216 11.224 1.2129 -1.6733 -1.3502 9698TIP3 H285669 3.388 7.244 11.281 -0.1556 0.4966 1.1573 9699TIP3 OH285670 10.328 5.455 3.747 0.1946 0.1870 -0.1079 9699TIP3 H185671 10.355 5.492 3.663 -0.9038 1.5072 0.0732 9699TIP3 H285672 10.250 5.506 3.771 -0.3785 -1.1562 0.9986 9700TIP3 OH285673 11.876 5.022 11.913 -0.2629 -0.5619 0.2565 9700TIP3 H185674 11.962 5.029 11.954 0.6982 -0.5960 -1.6303 9700TIP3 H285675 11.850 5.113 11.894 -1.0676 -0.4885 1.5641 9701TIP3 OH285676 8.368 3.283 9.204 -0.0691 0.5300 -0.4548 9701TIP3 H185677 8.278 3.250 9.198 0.1367 0.1099 -1.5743 9701TIP3 H285678 8.402 3.246 9.285 -0.0187 -1.6566 -1.4114 9702TIP3 OH285679 10.812 3.768 2.821 -0.5267 -0.1007 0.5071 9702TIP3 H185680 10.872 3.731 2.756 0.0142 -0.1069 0.9975 9702TIP3 H285681 10.838 3.727 2.903 -0.4793 0.7289 0.9168 9703TIP3 OH285682 4.033 9.508 3.846 -0.6343 0.4544 -0.1607 9703TIP3 H185683 4.105 9.445 3.842 -0.4430 0.6751 -0.1819 9703TIP3 H285684 3.979 9.478 3.920 1.7117 2.6692 2.6842 9704TIP3 OH285685 5.149 3.970 11.900 0.0431 -0.1755 -0.4958 9704TIP3 H185686 5.186 4.031 11.965 1.2161 -1.1228 -0.2276 9704TIP3 H285687 5.094 3.911 11.951 0.4399 -0.5135 -0.4529 9705TIP3 OH285688 4.694 8.315 4.166 -0.3065 0.2015 0.4759 9705TIP3 H185689 4.710 8.368 4.088 -2.6037 0.4737 0.1466 9705TIP3 H285690 4.693 8.379 4.238 -1.7798 0.4499 0.2467 9706TIP3 OH285691 0.480 6.441 9.167 -0.6439 0.5107 -0.3961 9706TIP3 H185692 0.434 6.518 9.133 -1.0484 -0.0547 -1.1654 9706TIP3 H285693 0.410 6.387 9.204 -0.5211 -0.0408 -0.9571 9707TIP3 OH285694 10.806 9.658 0.045 0.0398 1.2594 -0.5837 9707TIP3 H185695 10.829 9.748 0.068 0.6097 1.5305 -2.0796 9707TIP3 H285696 10.718 9.665 0.008 0.1115 1.2101 -0.7632 9708TIP3 OH285697 6.976 1.781 0.278 0.2278 0.7353 -0.5840 9708TIP3 H185698 6.940 1.720 0.342 0.8059 2.0846 1.0886 9708TIP3 H285699 6.999 1.726 0.203 2.4472 -1.4682 1.5261 9709TIP3 OH285700 11.096 4.251 3.283 0.4190 -0.8060 0.1096 9709TIP3 H185701 11.033 4.179 3.283 -0.2914 -0.2068 0.9014 9709TIP3 H285702 11.164 4.224 3.345 0.1414 -0.7976 0.4235 9710TIP3 OH285703 10.837 7.257 1.514 0.4150 0.0932 -0.2504 9710TIP3 H185704 10.837 7.350 1.492 2.4780 -0.1023 -1.3395 9710TIP3 H285705 10.798 7.214 1.438 0.9157 -0.0362 -0.4392 9711TIP3 OH285706 6.901 1.552 1.622 0.1147 0.5427 0.6603 9711TIP3 H185707 6.947 1.632 1.601 -1.0279 1.8326 2.7467 9711TIP3 H285708 6.809 1.578 1.629 -0.4904 -1.2458 -0.0319 9712TIP3 OH285709 6.744 9.706 10.540 0.7462 -0.5394 0.4400 9712TIP3 H185710 6.710 9.784 10.496 0.0205 -0.5478 0.9806 9712TIP3 H285711 6.835 9.727 10.560 0.7554 -0.1053 -0.0514 9713TIP3 OH285712 10.789 11.550 3.842 -0.0789 0.0863 -0.6957 9713TIP3 H185713 10.814 11.550 3.935 -0.4711 -0.3943 -0.5861 9713TIP3 H285714 10.830 11.471 3.806 0.0111 0.2334 -0.9185 9714TIP3 OH285715 7.976 4.649 2.524 -0.1282 -0.0789 -0.2160 9714TIP3 H185716 7.993 4.687 2.611 -0.1411 -0.3680 -0.0852 9714TIP3 H285717 8.063 4.624 2.492 -0.0589 0.5431 -0.5304 9715TIP3 OH285718 0.146 2.767 11.699 -0.4277 -0.2807 0.0112 9715TIP3 H185719 0.198 2.687 11.697 -3.7718 -2.6221 -0.9676 9715TIP3 H285720 0.092 2.763 11.620 -2.3286 1.7561 1.1026 9716TIP3 OH285721 7.759 1.543 8.629 0.6115 0.2123 0.2776 9716TIP3 H185722 7.848 1.577 8.635 0.6622 0.0702 0.3544 9716TIP3 H285723 7.714 1.603 8.570 0.6136 0.5809 0.6524 9717TIP3 OH285724 3.701 11.448 9.295 -0.0889 -0.2766 -0.1890 9717TIP3 H185725 3.642 11.519 9.271 2.4353 2.1687 0.3867 9717TIP3 H285726 3.644 11.382 9.335 -2.4152 1.9715 0.4642 9718TIP3 OH285727 6.806 5.594 2.472 0.5420 0.2366 0.5365 9718TIP3 H185728 6.876 5.532 2.495 0.2982 -0.4642 -0.5362 9718TIP3 H285729 6.726 5.541 2.473 0.0292 0.9892 1.5404 9719TIP3 OH285730 11.413 8.086 1.642 0.5591 0.5210 -0.0397 9719TIP3 H185731 11.360 8.155 1.602 -1.0530 -1.3543 -1.2813 9719TIP3 H285732 11.503 8.111 1.622 -0.0688 1.2677 -2.2173 9720TIP3 OH285733 7.216 11.765 12.727 0.0512 0.2318 -0.1109 9720TIP3 H185734 7.203 11.675 12.758 -0.1840 0.0650 -0.6939 9720TIP3 H285735 7.311 11.778 12.730 0.0580 0.1057 0.3567 9721TIP3 OH285736 9.532 2.459 11.573 0.3451 0.1152 -0.2059 9721TIP3 H185737 9.612 2.416 11.605 1.0637 2.5647 1.6477 9721TIP3 H285738 9.557 2.495 11.488 0.3224 -1.3947 -0.8872 9722TIP3 OH285739 9.604 0.473 3.651 0.0294 0.0317 -0.2245 9722TIP3 H185740 9.594 0.532 3.576 -0.4282 -0.0425 -0.2252 9722TIP3 H285741 9.525 0.487 3.704 0.8776 0.9060 0.8385 9723TIP3 OH285742 5.248 5.377 9.675 0.5123 -0.2262 -0.6543 9723TIP3 H185743 5.165 5.415 9.704 0.4680 0.1463 -1.2519 9723TIP3 H285744 5.234 5.355 9.583 1.4730 1.0131 -1.1305 9724TIP3 OH285745 6.269 7.740 8.833 0.3569 0.3817 0.0052 9724TIP3 H185746 6.196 7.786 8.792 1.0526 0.5904 -1.0114 9724TIP3 H285747 6.261 7.762 8.926 1.3981 3.6761 -0.5484 9725TIP3 OH285748 7.879 11.014 10.901 -0.4272 0.1598 -0.2140 9725TIP3 H185749 7.868 10.999 10.995 -0.1406 -1.4373 -0.4002 9725TIP3 H285750 7.891 10.926 10.864 0.0426 0.8009 -1.6682 9726TIP3 OH285751 7.531 7.952 11.147 0.0258 0.4877 -0.2885 9726TIP3 H185752 7.437 7.936 11.159 -0.3100 0.5379 -2.3593 9726TIP3 H285753 7.560 7.880 11.090 0.4483 2.2231 -2.4257 9727TIP3 OH285754 8.134 4.777 9.095 -0.0622 -0.1529 -0.6249 9727TIP3 H185755 8.186 4.811 9.168 -1.7240 0.1944 0.4641 9727TIP3 H285756 8.064 4.841 9.084 -1.4191 -1.5967 -0.6818 9728TIP3 OH285757 0.999 10.572 8.585 0.1119 0.8487 0.2973 9728TIP3 H185758 1.025 10.663 8.573 2.7073 0.0732 -0.7017 9728TIP3 H285759 0.904 10.572 8.575 0.1947 3.2303 -1.1886 9729TIP3 OH285760 9.347 6.648 8.708 -0.9393 -0.0230 0.2423 9729TIP3 H185761 9.373 6.660 8.617 -1.3135 -0.4457 0.0719 9729TIP3 H285762 9.261 6.606 8.703 -0.2741 -1.5451 0.7808 9730TIP3 OH285763 10.608 10.043 2.288 0.6848 0.2103 -0.1245 9730TIP3 H185764 10.626 10.082 2.374 -0.0301 0.0613 0.0928 9730TIP3 H285765 10.600 9.949 2.305 0.4117 0.1949 -0.3332 9731TIP3 OH285766 3.990 10.971 10.194 -0.0404 -0.2890 -0.3098 9731TIP3 H185767 4.028 10.994 10.109 0.1164 -1.2812 -0.5142 9731TIP3 H285768 4.038 11.025 10.257 -0.0886 0.3782 -0.8372 9732TIP3 OH285769 5.112 3.491 10.975 -0.1523 0.5317 0.3071 9732TIP3 H185770 5.101 3.542 11.055 0.5112 1.0236 0.0934 9732TIP3 H285771 5.086 3.551 10.905 -1.2806 -0.0775 0.1751 9733TIP3 OH285772 4.141 11.864 11.661 -0.1153 -0.0013 0.0074 9733TIP3 H185773 4.147 11.937 11.722 0.0046 0.5754 -0.6883 9733TIP3 H285774 4.231 11.839 11.643 -0.1380 0.1901 -0.3670 9734TIP3 OH285775 7.194 3.827 9.813 0.3496 0.1126 0.0567 9734TIP3 H185776 7.259 3.860 9.751 0.6603 -2.2166 -0.9802 9734TIP3 H285777 7.235 3.750 9.852 -1.2762 -0.6678 0.3072 9735TIP3 OH285778 9.250 0.961 0.417 0.4497 0.4354 0.6077 9735TIP3 H185779 9.252 1.045 0.462 0.3732 0.9836 -0.3781 9735TIP3 H285780 9.234 0.984 0.325 0.0547 -0.6770 0.3872 9736TIP3 OH285781 5.822 5.986 8.309 -0.0453 -0.5810 0.4002 9736TIP3 H185782 5.883 6.051 8.274 1.6893 -1.6398 1.3229 9736TIP3 H285783 5.783 5.946 8.232 -0.2551 0.7244 -0.1956 9737TIP3 OH285784 2.550 0.737 12.017 -0.3921 -0.3256 0.1055 9737TIP3 H185785 2.570 0.826 11.988 1.9344 -0.8780 -0.2613 9737TIP3 H285786 2.535 0.744 12.111 1.1089 0.3102 0.3212 9738TIP3 OH285787 0.621 2.959 3.118 -0.4435 -0.4558 -0.0043 9738TIP3 H185788 0.684 2.908 3.068 -1.3238 -2.1053 0.5040 9738TIP3 H285789 0.665 2.978 3.201 0.0891 0.1224 -0.4072 9739TIP3 OH285790 0.952 10.606 11.825 0.0743 0.2766 -0.0118 9739TIP3 H185791 0.916 10.560 11.750 0.5265 3.0291 -2.0931 9739TIP3 H285792 1.045 10.585 11.824 -0.0265 -0.1974 0.2007 9740TIP3 OH285793 9.786 1.814 1.659 0.4536 -0.3330 -0.2504 9740TIP3 H185794 9.759 1.903 1.684 -1.9153 -0.8111 -0.8542 9740TIP3 H285795 9.722 1.757 1.702 2.3714 -1.8567 0.7363 9741TIP3 OH285796 7.898 11.852 11.868 0.5514 -0.2853 -0.0522 9741TIP3 H185797 7.848 11.774 11.891 -2.4362 1.7962 1.2605 9741TIP3 H285798 7.864 11.877 11.782 1.9213 -0.6891 -0.7371 9742TIP3 OH285799 2.456 2.632 8.316 0.2375 0.0908 -0.2763 9742TIP3 H185800 2.459 2.560 8.252 0.7995 0.9575 -1.2684 9742TIP3 H285801 2.492 2.707 8.269 0.6902 0.7615 1.0887 9743TIP3 OH285802 4.568 3.553 1.984 -0.3998 -0.3225 -0.0031 9743TIP3 H185803 4.484 3.599 1.976 0.7181 2.1392 1.3967 9743TIP3 H285804 4.581 3.514 1.898 -1.2282 2.4973 -1.5612 9744TIP3 OH285805 0.061 4.103 0.285 0.3691 -0.1934 -0.6113 9744TIP3 H185806 0.062 4.009 0.266 0.9486 0.0460 -1.8728 9744TIP3 H285807 -0.023 4.117 0.330 1.7508 -1.8770 2.8748 9745TIP3 OH285808 11.815 7.597 10.436 0.5770 -0.0720 -0.4298 9745TIP3 H185809 11.724 7.613 10.413 0.8921 -1.1824 -2.8099 9745TIP3 H285810 11.812 7.531 10.504 -0.3966 0.8363 0.4402 9746TIP3 OH285811 6.743 0.261 12.160 0.0013 -0.1911 -0.2717 9746TIP3 H185812 6.769 0.241 12.250 -1.3051 1.5901 0.5660 9746TIP3 H285813 6.667 0.204 12.145 0.3912 -0.6956 -0.3745 9747TIP3 OH285814 11.468 10.415 10.619 0.4626 -0.4258 0.0982 9747TIP3 H185815 11.476 10.413 10.715 0.1929 0.9569 0.1781 9747TIP3 H285816 11.384 10.459 10.603 0.8410 0.0023 -0.7781 9748TIP3 OH285817 2.410 10.421 3.575 -0.1216 0.0628 0.3056 9748TIP3 H185818 2.424 10.333 3.609 -0.4953 -0.5409 -1.0504 9748TIP3 H285819 2.498 10.456 3.562 0.0414 -0.3867 0.1785 9749TIP3 OH285820 6.500 8.495 10.498 0.1841 -0.1369 -0.2344 9749TIP3 H185821 6.453 8.503 10.415 -0.2021 -2.0215 -0.2254 9749TIP3 H285822 6.592 8.486 10.471 0.4748 2.2689 -0.2936 9750TIP3 OH285823 10.593 8.275 10.545 0.1791 -0.0727 0.7305 9750TIP3 H185824 10.541 8.355 10.547 0.6491 0.4150 -2.1510 9750TIP3 H285825 10.654 8.284 10.618 -0.4404 1.7202 1.0612 9751TIP3 OH285826 2.206 5.227 12.218 0.0391 0.5133 0.3078 9751TIP3 H185827 2.291 5.193 12.191 -0.5770 -1.5095 0.7015 9751TIP3 H285828 2.167 5.263 12.138 0.3160 -0.7370 -0.4205 9752TIP3 OH285829 11.104 4.975 12.701 -0.1211 0.6274 -0.6381 9752TIP3 H185830 11.138 5.037 12.765 1.0347 -0.2309 -0.3682 9752TIP3 H285831 11.157 4.896 12.715 -2.6504 -1.0282 0.2003 9753TIP3 OH285832 0.923 4.289 0.025 0.1310 0.3110 -0.0739 9753TIP3 H185833 0.947 4.378 0.001 0.7872 0.5537 1.3566 9753TIP3 H285834 0.827 4.292 0.034 -0.0386 0.4220 -1.6312 9754TIP3 OH285835 2.956 0.549 10.120 0.7387 0.3621 -0.7851 9754TIP3 H185836 2.987 0.631 10.158 2.1936 0.5123 -2.1970 9754TIP3 H285837 2.984 0.552 10.029 -0.5893 -1.0118 -1.2903 9755TIP3 OH285838 1.168 4.751 9.516 -0.8457 -0.5542 -0.1343 9755TIP3 H185839 1.152 4.844 9.497 -1.4834 -0.2913 1.4969 9755TIP3 H285840 1.119 4.704 9.449 1.8660 0.2076 -2.8764 9756TIP3 OH285841 9.830 5.266 0.747 -0.5718 0.6549 -0.3335 9756TIP3 H185842 9.899 5.273 0.814 -0.1558 0.5743 -0.7460 9756TIP3 H285843 9.797 5.177 0.756 -0.9823 0.8556 0.2084 9757TIP3 OH285844 3.417 11.096 8.985 0.0481 -0.4332 -0.5209 9757TIP3 H185845 3.434 11.063 9.074 1.2664 -0.5540 -0.7788 9757TIP3 H285846 3.406 11.017 8.932 -0.4591 -0.3653 -0.5186 9758TIP3 OH285847 7.393 8.434 10.923 -0.2984 -0.2599 -0.3746 9758TIP3 H185848 7.486 8.456 10.920 -0.2549 -0.5721 -2.7982 9758TIP3 H285849 7.391 8.338 10.928 -0.5173 -0.2190 0.5777 9759TIP3 OH285850 10.770 4.978 1.882 0.6083 -0.3681 0.0054 9759TIP3 H185851 10.798 4.891 1.852 0.4953 -1.4276 2.7306 9759TIP3 H285852 10.683 4.963 1.919 -0.9858 1.6577 -2.5893 9760TIP3 OH285853 3.396 9.217 12.194 0.6552 -0.0137 0.1890 9760TIP3 H185854 3.406 9.123 12.204 -2.0523 -0.2340 1.7332 9760TIP3 H285855 3.409 9.253 12.282 2.4110 1.1984 -0.5064 9761TIP3 OH285856 5.736 8.662 0.638 0.5772 -0.1439 1.0575 9761TIP3 H185857 5.820 8.687 0.599 0.2218 0.8239 0.8739 9761TIP3 H285858 5.740 8.697 0.728 -0.0958 0.9926 0.6637 9762TIP3 OH285859 0.038 2.400 9.483 0.0392 0.5489 -0.1163 9762TIP3 H185860 -0.019 2.434 9.413 0.1777 1.7459 0.3409 9762TIP3 H285861 -0.013 2.411 9.563 -1.1626 -3.1011 -0.1903 9763TIP3 OH285862 5.304 8.881 2.572 0.3028 0.9228 0.1197 9763TIP3 H185863 5.367 8.861 2.503 -0.4725 1.2959 -0.7214 9763TIP3 H285864 5.327 8.969 2.600 0.9634 0.5649 0.7420 9764TIP3 OH285865 9.465 7.761 0.921 -0.6289 -0.2026 0.0644 9764TIP3 H185866 9.483 7.840 0.870 0.5885 -1.4019 -1.4484 9764TIP3 H285867 9.551 7.733 0.952 -0.9343 -1.4042 -0.1383 9765TIP3 OH285868 9.920 4.652 11.132 -0.0639 -0.0130 0.1779 9765TIP3 H185869 9.986 4.691 11.190 0.0254 0.9250 -0.5324 9765TIP3 H285870 9.917 4.560 11.158 -0.1996 0.4195 1.8433 9766TIP3 OH285871 2.873 9.334 1.138 -0.3950 -0.3423 -0.5277 9766TIP3 H185872 2.853 9.407 1.195 0.1789 -2.1231 2.1397 9766TIP3 H285873 2.966 9.344 1.117 -0.7509 0.6625 -1.8147 9767TIP3 OH285874 10.459 10.944 8.684 -0.0571 0.6516 -0.1219 9767TIP3 H185875 10.491 10.884 8.752 1.8169 0.8779 -0.7491 9767TIP3 H285876 10.418 11.015 8.733 0.1494 0.2087 0.7234 9768TIP3 OH285877 9.580 1.803 11.709 -0.0141 0.5674 0.0449 9768TIP3 H185878 9.492 1.785 11.743 0.4249 0.4904 1.1644 9768TIP3 H285879 9.564 1.853 11.629 -1.0995 -0.2313 -0.2765 9769TIP3 OH285880 10.148 10.587 0.431 -0.2232 0.2320 -0.1055 9769TIP3 H185881 10.158 10.493 0.448 1.5034 0.0367 -1.8738 9769TIP3 H285882 10.185 10.600 0.344 -4.1092 1.9266 -1.7132 9770TIP3 OH285883 1.074 9.329 8.663 -0.6274 -0.0660 0.1612 9770TIP3 H185884 1.080 9.408 8.716 -0.3070 -0.3652 0.5829 9770TIP3 H285885 1.070 9.360 8.573 0.5241 0.4131 0.2556 9771TIP3 OH285886 9.482 7.821 2.842 0.1095 -0.4802 0.1518 9771TIP3 H185887 9.421 7.787 2.908 0.5988 -0.3529 0.6758 9771TIP3 H285888 9.511 7.744 2.794 0.9734 -0.7927 1.1269 9772TIP3 OH285889 8.648 7.284 8.763 -0.2916 -0.2671 0.0745 9772TIP3 H185890 8.686 7.225 8.698 -0.4105 -2.5806 2.0050 9772TIP3 H285891 8.554 7.282 8.744 -0.2653 -0.4734 -0.0380 9773TIP3 OH285892 9.218 4.929 9.629 0.4372 -0.4378 -0.2870 9773TIP3 H185893 9.191 4.839 9.646 0.6518 -0.2030 1.5181 9773TIP3 H285894 9.262 4.957 9.710 2.0451 0.6790 -1.4657 9774TIP3 OH285895 5.107 4.292 9.729 0.0629 0.8611 -1.0111 9774TIP3 H185896 5.060 4.369 9.698 0.2258 2.6057 2.5471 9774TIP3 H285897 5.196 4.323 9.747 1.4907 -1.3414 -3.6007 9775TIP3 OH285898 10.752 0.192 0.311 -0.3515 0.1412 0.4134 9775TIP3 H185899 10.780 0.140 0.386 -1.9950 -1.1170 0.2159 9775TIP3 H285900 10.729 0.127 0.244 0.2449 1.2139 -0.8830 9776TIP3 OH285901 6.070 6.923 9.990 0.0067 -0.2728 -0.0720 9776TIP3 H185902 6.099 6.912 10.081 1.5421 -0.3950 -0.5504 9776TIP3 H285903 6.002 6.856 9.979 -0.0821 -0.3673 0.9292 9777TIP3 OH285904 10.017 2.065 12.723 0.2414 -0.7906 0.0632 9777TIP3 H185905 9.930 2.077 12.759 0.0566 -1.2385 -0.2218 9777TIP3 H285906 10.074 2.053 12.799 0.2164 0.4610 0.2926 9778TIP3 OH285907 8.864 4.163 9.496 0.1025 -0.3157 -0.7263 9778TIP3 H185908 8.856 4.211 9.414 -1.8952 -0.7242 -0.8114 9778TIP3 H285909 8.924 4.216 9.549 0.9327 0.2622 -2.1983 9779TIP3 OH285910 9.766 3.976 10.171 -0.3634 0.2938 0.2859 9779TIP3 H185911 9.798 4.054 10.126 0.6541 -0.7257 -0.8357 9779TIP3 H285912 9.698 4.008 10.230 0.3643 2.0895 0.2201 9780TIP3 OH285913 6.080 10.889 4.457 0.0910 0.1155 -0.0594 9780TIP3 H185914 6.151 10.893 4.521 1.3908 2.0706 -1.5340 9780TIP3 H285915 6.075 10.796 4.434 0.6923 -0.3780 1.6353 9781TIP3 OH285916 11.006 0.960 4.190 -0.3844 0.4664 -0.0138 9781TIP3 H185917 10.962 0.877 4.171 0.4559 0.0014 0.0454 9781TIP3 H285918 11.018 1.001 4.105 0.1544 0.0374 -0.1443 9782TIP3 OH285919 2.013 10.996 1.314 -0.5023 0.1481 0.3109 9782TIP3 H185920 1.953 10.945 1.260 -0.7093 0.8747 -0.1521 9782TIP3 H285921 2.098 10.986 1.272 -0.3646 -0.5697 0.7491 9783TIP3 OH285922 0.472 6.362 1.944 0.2471 -0.1690 0.1422 9783TIP3 H185923 0.381 6.348 1.919 0.0541 2.4489 -0.8487 9783TIP3 H285924 0.483 6.457 1.946 3.0307 -0.3979 -0.0032 9784TIP3 OH285925 2.426 1.520 11.889 -0.0301 0.2228 0.4396 9784TIP3 H185926 2.365 1.448 11.903 -0.6395 0.4639 -0.7894 9784TIP3 H285927 2.423 1.536 11.794 1.1900 0.9001 0.4902 9785TIP3 OH285928 2.651 3.440 9.345 -0.2208 0.1916 -0.2311 9785TIP3 H185929 2.650 3.518 9.290 -0.5861 0.1949 -0.2262 9785TIP3 H285930 2.735 3.397 9.326 -0.2011 0.3668 -0.5419 9786TIP3 OH285931 4.505 6.416 11.196 0.7656 -0.1015 0.5826 9786TIP3 H185932 4.436 6.391 11.134 -0.1565 -0.9649 1.8967 9786TIP3 H285933 4.587 6.398 11.150 0.2055 1.9103 -1.4149 9787TIP3 OH285934 9.217 4.063 9.987 -0.7499 0.6464 -0.1461 9787TIP3 H185935 9.247 4.064 10.078 1.1755 -0.2415 -0.6997 9787TIP3 H285936 9.187 4.152 9.970 0.4172 1.2677 0.8905 9788TIP3 OH285937 5.671 1.427 11.238 0.4934 0.0625 -0.1665 9788TIP3 H185938 5.595 1.422 11.295 0.4767 0.7361 -0.1274 9788TIP3 H285939 5.666 1.348 11.184 -1.3894 1.1045 -1.6165 9789TIP3 OH285940 3.582 6.429 8.621 -0.1197 0.3873 0.2429 9789TIP3 H185941 3.517 6.461 8.560 1.9125 1.7197 -1.3593 9789TIP3 H285942 3.628 6.360 8.573 1.6092 1.5590 0.1158 9790TIP3 OH285943 1.254 9.107 12.876 0.3659 -0.7962 0.4760 9790TIP3 H185944 1.284 9.098 12.785 0.3433 -0.6506 0.4527 9790TIP3 H285945 1.184 9.173 12.871 0.7455 -0.3696 0.6772 9791TIP3 OH285946 1.118 11.097 11.330 0.0208 -0.2124 -0.0520 9791TIP3 H185947 1.044 11.051 11.291 -0.2252 -0.1422 0.3253 9791TIP3 H285948 1.139 11.047 11.409 -1.3569 1.2402 1.3198 9792TIP3 OH285949 3.436 4.360 11.345 0.0229 0.0068 -0.0614 9792TIP3 H185950 3.366 4.419 11.319 0.0791 0.3879 0.6278 9792TIP3 H285951 3.398 4.307 11.415 -0.3170 -1.4086 -1.2547 9793TIP3 OH285952 7.511 10.820 12.382 0.2093 0.2990 -0.5330 9793TIP3 H185953 7.454 10.895 12.399 -1.1953 -0.7974 -0.1413 9793TIP3 H285954 7.563 10.846 12.306 -0.4004 1.5820 -0.5361 9794TIP3 OH285955 5.637 11.857 -0.005 0.0052 0.0784 0.6108 9794TIP3 H185956 5.550 11.890 0.016 -0.1292 0.3476 -0.3381 9794TIP3 H285957 5.692 11.887 0.067 -0.5203 0.6031 0.8014 9795TIP3 OH285958 11.624 6.761 11.386 -0.0586 -0.2497 -0.2909 9795TIP3 H185959 11.607 6.800 11.301 1.0016 -0.7828 -0.7676 9795TIP3 H285960 11.553 6.792 11.442 -0.6189 0.3169 -1.2982 9796TIP3 OH285961 3.753 0.611 1.186 -0.1894 0.2721 -0.1590 9796TIP3 H185962 3.658 0.609 1.176 -0.3319 0.6055 0.9921 9796TIP3 H285963 3.783 0.528 1.150 -1.1880 -1.0338 1.8423 9797TIP3 OH285964 7.733 0.874 2.897 0.9307 -0.3089 -0.5617 9797TIP3 H185965 7.662 0.901 2.954 0.5954 -0.3330 -0.9628 9797TIP3 H285966 7.772 0.798 2.941 0.5918 -0.4083 -0.4304 9798TIP3 OH285967 11.077 1.490 2.961 -0.1886 0.2057 -0.3412 9798TIP3 H185968 11.167 1.515 2.942 -0.2327 -0.0351 -0.8748 9798TIP3 H285969 11.083 1.397 2.982 -0.1978 0.3765 0.4432 9799TIP3 OH285970 11.524 0.446 11.823 0.0123 -0.8495 0.3105 9799TIP3 H185971 11.618 0.461 11.810 0.3559 -1.3260 1.9990 9799TIP3 H285972 11.485 0.533 11.815 0.5436 -0.6916 -0.7293 9800TIP3 OH285973 1.822 5.822 0.295 -0.4821 0.1337 0.1848 9800TIP3 H185974 1.907 5.779 0.296 -1.1833 -1.4371 -1.5884 9800TIP3 H285975 1.791 5.816 0.386 0.7982 -0.2696 0.6153 9801TIP3 OH285976 4.854 10.680 8.332 0.2486 0.3328 0.4548 9801TIP3 H185977 4.781 10.653 8.276 -0.2882 1.1830 0.7325 9801TIP3 H285978 4.909 10.736 8.276 -0.2246 1.0848 0.7275 9802TIP3 OH285979 3.556 3.627 11.730 -0.0425 0.4511 0.2813 9802TIP3 H185980 3.471 3.670 11.735 0.7547 2.2344 -0.6606 9802TIP3 H285981 3.558 3.586 11.643 -0.0728 0.1190 0.4360 9803TIP3 OH285982 11.497 4.056 2.088 0.5952 -0.1512 -0.3684 9803TIP3 H185983 11.419 4.106 2.111 0.0431 -0.2877 -1.8622 9803TIP3 H285984 11.544 4.045 2.171 -1.8344 -1.5611 0.9179 9804TIP3 OH285985 11.696 7.582 8.741 0.3744 -0.4751 -0.1692 9804TIP3 H185986 11.737 7.576 8.655 1.1857 0.4950 0.1306 9804TIP3 H285987 11.643 7.662 8.737 0.3795 -0.4507 0.2180 9805TIP3 OH285988 1.597 11.457 4.224 -0.3797 -0.0459 -0.1438 9805TIP3 H185989 1.614 11.492 4.312 1.9581 -1.9199 0.2218 9805TIP3 H285990 1.530 11.390 4.238 1.4997 -1.8530 0.6478 9806TIP3 OH285991 10.103 4.692 12.281 -0.6944 0.1685 -0.1893 9806TIP3 H185992 10.096 4.618 12.341 -1.3669 0.2111 -0.2105 9806TIP3 H285993 10.035 4.676 12.215 -0.3588 0.4290 -0.6069 9807TIP3 OH285994 2.541 8.925 12.631 0.0910 0.1761 -0.4914 9807TIP3 H185995 2.450 8.897 12.627 -0.5891 2.2176 -0.3414 9807TIP3 H285996 2.541 9.013 12.592 1.8610 0.5061 0.1664 9808TIP3 OH285997 4.226 3.607 8.530 -0.6863 0.2002 -0.0544 9808TIP3 H185998 4.218 3.551 8.607 0.1324 0.8974 0.5536 9808TIP3 H285999 4.159 3.675 8.542 -1.6377 -0.5829 -0.7617 9809TIP3 OH286000 6.185 4.745 9.372 -0.3757 -0.0471 0.0791 9809TIP3 H186001 6.271 4.787 9.375 0.4989 -1.7764 0.4482 9809TIP3 H286002 6.200 4.656 9.404 -2.3570 -0.3296 0.3614 9810TIP3 OH286003 10.362 8.504 11.912 -0.3938 -0.5702 -0.5783 9810TIP3 H186004 10.436 8.501 11.972 -0.5241 0.0615 -0.3736 9810TIP3 H286005 10.394 8.550 11.835 -0.7331 0.2785 -0.2323 9811TIP3 OH286006 2.522 2.654 2.339 -0.2054 0.1536 0.2697 9811TIP3 H186007 2.440 2.680 2.298 -0.6283 -0.7290 0.5386 9811TIP3 H286008 2.589 2.669 2.271 -0.6293 0.5619 -0.0609 9812TIP3 OH286009 3.400 1.056 0.595 -0.7565 0.1604 -0.0228 9812TIP3 H186010 3.314 1.016 0.601 -0.9486 0.0774 -2.3672 9812TIP3 H286011 3.389 1.144 0.632 -1.8976 0.2153 -0.4687 9813TIP3 OH286012 11.199 8.945 3.144 -0.0525 -0.3892 0.4265 9813TIP3 H186013 11.249 8.992 3.077 -0.8418 -0.5614 -0.2873 9813TIP3 H286014 11.174 9.013 3.207 1.0516 -0.2947 0.7910 9814TIP3 OH286015 6.066 7.737 0.600 -0.0300 -0.3824 -0.2175 9814TIP3 H186016 6.057 7.752 0.694 0.7521 -2.5330 0.2471 9814TIP3 H286017 6.116 7.656 0.593 -1.1842 -0.9744 -2.4900 9815TIP3 OH286018 10.686 5.460 0.796 0.0386 0.2011 -0.9123 9815TIP3 H186019 10.616 5.414 0.842 1.1682 -0.5615 0.1326 9815TIP3 H286020 10.694 5.415 0.712 1.3141 -1.8399 0.1924 9816TIP3 OH286021 1.976 4.802 1.691 -0.2441 -0.3167 -0.3978 9816TIP3 H186022 1.904 4.865 1.684 0.5988 1.1784 2.7085 9816TIP3 H286023 2.050 4.847 1.650 -0.0581 0.0319 0.3021 9817TIP3 OH286024 10.460 0.232 12.147 -0.0026 -0.4086 0.9724 9817TIP3 H186025 10.507 0.315 12.152 0.8679 -0.6858 -1.2495 9817TIP3 H286026 10.529 0.166 12.135 -0.7347 -1.3391 1.7445 9818TIP3 OH286027 2.827 11.528 3.501 -0.6570 -0.2381 -0.6034 9818TIP3 H186028 2.826 11.584 3.424 -1.5637 -0.1182 -0.5158 9818TIP3 H286029 2.740 11.488 3.503 -0.8151 0.1246 0.6085 9819TIP3 OH286030 7.258 0.806 8.300 -0.0910 0.0035 -0.4998 9819TIP3 H186031 7.233 0.803 8.393 -1.4660 0.8150 -0.8162 9819TIP3 H286032 7.352 0.792 8.301 0.1848 1.5356 1.1663 9820TIP3 OH286033 0.355 11.745 10.637 -0.3332 -0.3231 -0.3399 9820TIP3 H186034 0.383 11.667 10.684 -2.0839 -1.5255 -1.1898 9820TIP3 H286035 0.431 11.770 10.584 -0.0687 -2.0721 -0.8302 9821TIP3 OH286036 9.412 9.688 12.771 -0.3166 -0.1422 -0.3156 9821TIP3 H186037 9.377 9.742 12.701 -0.4561 -1.5116 -1.3568 9821TIP3 H286038 9.352 9.614 12.778 0.5635 -0.8474 0.1401 9822TIP3 OH286039 9.939 8.963 3.793 1.0627 -0.1738 0.0376 9822TIP3 H186040 9.846 8.977 3.774 1.1341 0.8059 0.3385 9822TIP3 H286041 9.976 8.931 3.710 0.3748 -1.0322 0.0503 9823TIP3 OH286042 11.555 7.647 10.363 -0.5408 -0.3413 0.0799 9823TIP3 H186043 11.568 7.676 10.272 -3.1593 -0.3305 -0.3719 9823TIP3 H286044 11.513 7.562 10.354 -2.9134 0.6431 1.1923 9824TIP3 OH286045 4.302 2.527 12.239 0.2015 0.2162 -0.8110 9824TIP3 H186046 4.301 2.450 12.183 -0.0917 -0.2107 -0.2395 9824TIP3 H286047 4.210 2.551 12.248 0.2860 0.5905 -0.9259 9825TIP3 OH286048 3.718 2.998 9.380 -0.2332 0.3606 -0.6943 9825TIP3 H186049 3.749 2.908 9.377 -0.4466 0.2531 0.0500 9825TIP3 H286050 3.790 3.050 9.345 0.5062 0.0498 0.3367 9826TIP3 OH286051 6.226 9.478 12.894 0.0498 -1.0052 -0.2847 9826TIP3 H186052 6.174 9.441 12.823 -2.9745 -0.6589 1.6086 9826TIP3 H286053 6.175 9.552 12.926 2.2285 0.0219 1.0763 9827TIP3 OH286054 6.867 4.043 0.321 0.0939 0.4152 -0.3635 9827TIP3 H186055 6.815 4.120 0.343 0.9058 0.5446 1.2919 9827TIP3 H286056 6.828 3.972 0.373 0.6304 0.1732 -0.2855 9828TIP3 OH286057 2.939 5.342 1.997 -0.1150 0.3434 -0.5559 9828TIP3 H186058 2.846 5.324 2.009 -0.3041 1.1961 -0.6794 9828TIP3 H286059 2.979 5.321 2.082 -0.6254 1.2332 -0.0824 9829TIP3 OH286060 8.323 0.207 0.506 0.3813 0.3083 0.4280 9829TIP3 H186061 8.230 0.229 0.502 0.1206 -0.9354 -1.9944 9829TIP3 H286062 8.368 0.289 0.486 -0.1481 0.9607 1.7849 9830TIP3 OH286063 11.444 2.048 2.777 -0.1242 0.3541 -0.5838 9830TIP3 H186064 11.473 1.957 2.765 0.5079 0.5883 -0.9096 9830TIP3 H286065 11.369 2.042 2.836 0.3286 -0.3228 -0.0583 9831TIP3 OH286066 3.177 1.081 4.719 -0.1540 0.1966 -0.9676 9831TIP3 H186067 3.204 1.170 4.739 -0.9121 0.1836 0.2186 9831TIP3 H286068 3.207 1.030 4.794 -2.0258 -0.0800 -0.3629 9832TIP3 OH286069 5.812 11.173 10.696 0.2731 0.0546 -0.5918 9832TIP3 H186070 5.759 11.212 10.765 1.4024 0.3119 0.1667 9832TIP3 H286071 5.841 11.089 10.732 -0.3144 -0.4838 -1.3403 9833TIP3 OH286072 9.852 10.007 8.690 0.1477 -0.6044 0.4530 9833TIP3 H186073 9.809 9.927 8.721 0.5413 -0.6418 0.9137 9833TIP3 H286074 9.942 9.980 8.673 0.2951 -0.2468 0.6681 9834TIP3 OH286075 4.148 0.525 10.825 0.2417 -0.6322 0.1403 9834TIP3 H186076 4.160 0.576 10.905 0.7369 0.4189 -0.5827 9834TIP3 H286077 4.227 0.541 10.774 -0.8105 0.1616 -1.3305 9835TIP3 OH286078 0.435 11.892 12.741 -1.3226 -0.0156 -0.1987 9835TIP3 H186079 0.434 11.868 12.649 -0.2954 -1.0965 0.0513 9835TIP3 H286080 0.480 11.820 12.785 -0.8219 0.9763 0.9969 9836TIP3 OH286081 4.034 3.818 12.318 0.5486 0.0608 0.0492 9836TIP3 H186082 3.992 3.841 12.401 1.3636 -0.9064 0.7577 9836TIP3 H286083 3.979 3.860 12.251 -0.8613 -0.1845 0.9951 9837TIP3 OH286084 8.964 3.224 0.299 0.1357 0.4910 0.2678 9837TIP3 H186085 8.962 3.298 0.238 -0.5083 -1.2786 -2.0219 9837TIP3 H286086 8.872 3.202 0.313 0.3202 -0.9279 -0.5282 9838TIP3 OH286087 3.690 10.462 3.339 -0.4654 0.1483 -0.2063 9838TIP3 H186088 3.712 10.416 3.421 -2.0564 -0.4911 -0.1000 9838TIP3 H286089 3.633 10.401 3.292 0.5676 0.4299 -1.9100 9839TIP3 OH286090 11.405 0.409 10.110 -0.5054 -0.2816 -0.3178 9839TIP3 H186091 11.400 0.435 10.203 -0.3864 0.9533 -0.6363 9839TIP3 H286092 11.474 0.343 10.108 0.3439 0.5498 0.3100 9840TIP3 OH286093 11.015 11.097 11.521 0.2818 -0.5172 -0.3413 9840TIP3 H186094 11.033 11.189 11.538 0.3672 -1.0255 2.9604 9840TIP3 H286095 10.921 11.088 11.538 0.2510 -1.0462 -0.7551 9841TIP3 OH286096 3.790 5.179 0.917 -0.6287 0.0574 0.5202 9841TIP3 H186097 3.855 5.203 0.851 1.1185 -1.7182 1.4412 9841TIP3 H286098 3.764 5.090 0.893 0.0580 -0.6269 2.1616 9842TIP3 OH286099 3.368 11.905 10.518 -0.1050 -0.0437 -0.3434 9842TIP3 H186100 3.296 11.937 10.464 0.5489 0.2091 -1.0970 9842TIP3 H286101 3.334 11.827 10.561 -0.7391 -0.0814 -0.8964 9843TIP3 OH286102 0.912 1.015 10.906 -0.4438 0.3094 0.2784 9843TIP3 H186103 0.930 0.940 10.963 0.5279 -0.3453 -0.8448 9843TIP3 H286104 0.948 1.090 10.954 0.1829 -0.2026 0.6355 9844TIP3 OH286105 0.186 1.006 11.400 -0.1776 -0.5423 0.5164 9844TIP3 H186106 0.260 1.068 11.398 -0.3190 -0.3859 0.0356 9844TIP3 H286107 0.195 0.956 11.320 -0.1098 -1.1048 0.8703 9845TIP3 OH286108 3.106 2.439 2.772 0.0707 -0.5174 0.1608 9845TIP3 H186109 3.014 2.458 2.790 -0.0759 -1.2251 0.2200 9845TIP3 H286110 3.143 2.416 2.857 0.7597 1.4726 0.4472 9846TIP3 OH286111 6.066 10.653 3.154 0.5587 0.2015 0.0089 9846TIP3 H186112 6.122 10.704 3.096 -0.5206 2.6635 0.9841 9846TIP3 H286113 6.081 10.690 3.241 -1.3185 -0.2005 0.5613 9847TIP3 OH286114 0.591 6.798 8.407 0.1925 -0.1232 0.3118 9847TIP3 H186115 0.606 6.728 8.471 3.0554 1.2323 1.2929 9847TIP3 H286116 0.622 6.761 8.324 -0.9295 -0.9200 0.2207 9848TIP3 OH286117 0.791 1.136 10.412 -0.2442 -0.0562 0.0189 9848TIP3 H186118 0.789 1.094 10.498 0.4339 -0.7328 -0.2833 9848TIP3 H286119 0.724 1.091 10.361 0.3404 -0.6513 -0.2407 9849TIP3 OH286120 0.806 1.652 1.077 0.0247 -0.8048 0.4475 9849TIP3 H186121 0.732 1.690 1.030 0.6534 -1.3770 -1.0700 9849TIP3 H286122 0.843 1.588 1.016 3.8999 1.8281 -0.3356 9850TIP3 OH286123 0.246 0.175 9.254 -0.0681 -0.1133 -0.0713 9850TIP3 H186124 0.201 0.189 9.171 1.2026 1.0819 -0.5953 9850TIP3 H286125 0.319 0.117 9.232 0.4051 0.3903 0.1528 9851TIP3 OH286126 2.500 6.376 10.568 -0.0262 -0.1709 -0.0817 9851TIP3 H186127 2.535 6.341 10.486 -1.1860 -1.0262 -0.2305 9851TIP3 H286128 2.502 6.471 10.556 -0.7937 -0.2933 -1.3830 9852TIP3 OH286129 8.557 4.305 9.098 -0.5834 0.3491 -0.2342 9852TIP3 H186130 8.605 4.246 9.040 -0.1124 0.6177 -0.1202 9852TIP3 H286131 8.465 4.281 9.085 -0.3485 -1.3521 0.8112 9853TIP3 OH286132 1.671 0.824 2.798 -0.1776 0.2002 -0.7564 9853TIP3 H186133 1.675 0.730 2.777 0.4487 0.2878 -1.0225 9853TIP3 H286134 1.762 0.853 2.799 -0.0022 0.0302 2.9181 9854TIP3 OH286135 2.107 7.620 8.745 -0.1847 0.5276 0.1852 9854TIP3 H186136 2.057 7.548 8.707 0.9614 0.6406 -1.7280 9854TIP3 H286137 2.169 7.577 8.805 0.3495 -0.1073 -0.7793 9855TIP3 OH286138 9.009 7.033 10.584 0.1884 -0.4666 0.4139 9855TIP3 H186139 8.991 6.940 10.569 0.4491 -0.4246 -0.1839 9855TIP3 H286140 9.046 7.036 10.673 0.6000 -0.9906 0.2655 9856TIP3 OH286141 11.498 7.398 10.302 -0.3150 -0.4385 -0.0846 9856TIP3 H186142 11.573 7.354 10.341 -0.5586 -0.3777 0.4760 9856TIP3 H286143 11.500 7.374 10.210 -0.1149 -1.1521 0.1006 9857TIP3 OH286144 8.594 3.519 11.592 -0.5582 0.8111 -0.1437 9857TIP3 H186145 8.665 3.565 11.547 0.0379 1.5168 1.4608 9857TIP3 H286146 8.637 3.458 11.650 -1.3426 -0.7989 -1.1824 9858TIP3 OH286147 7.449 7.514 12.190 -0.0716 -0.0410 -0.5291 9858TIP3 H186148 7.388 7.564 12.243 0.1685 -1.7103 1.4644 9858TIP3 H286149 7.394 7.461 12.132 -0.3943 0.5738 -0.7914 9859TIP3 OH286150 3.156 4.824 3.138 0.0210 -0.0579 0.4360 9859TIP3 H186151 3.120 4.846 3.052 0.8213 -3.0143 -0.7835 9859TIP3 H286152 3.091 4.765 3.177 1.0161 -1.1427 0.5176 9860TIP3 OH286153 0.837 8.572 2.706 -1.1943 -0.4691 0.2866 9860TIP3 H186154 0.761 8.524 2.673 -0.5637 -0.4907 -1.2151 9860TIP3 H286155 0.815 8.593 2.797 -1.9158 -2.6931 0.6779 9861TIP3 OH286156 0.475 8.399 12.915 -0.5002 -0.1296 0.1539 9861TIP3 H186157 0.438 8.481 12.947 -0.4431 -0.2041 0.4137 9861TIP3 H286158 0.417 8.372 12.844 -0.4107 0.2321 -0.0573 9862TIP3 OH286159 4.714 7.520 10.158 -0.7041 0.3813 -0.2825 9862TIP3 H186160 4.630 7.499 10.118 -0.4970 -0.3274 -0.3615 9862TIP3 H286161 4.719 7.461 10.234 0.0439 -0.1163 -0.7064 9863TIP3 OH286162 2.774 6.097 1.801 0.0045 0.1729 -0.2080 9863TIP3 H186163 2.773 6.012 1.843 0.1308 -1.2813 -2.9160 9863TIP3 H286164 2.743 6.158 1.868 -1.7914 -2.2379 1.3048 9864TIP3 OH286165 5.005 2.451 0.441 -0.1899 0.5490 0.1074 9864TIP3 H186166 5.098 2.437 0.419 0.3113 1.1811 1.6787 9864TIP3 H286167 4.958 2.418 0.365 1.1810 -2.7445 0.5051 9865TIP3 OH286168 8.947 3.897 11.104 0.5563 0.2128 0.4454 9865TIP3 H186169 8.862 3.852 11.107 0.9634 -0.7884 -1.5910 9865TIP3 H286170 8.969 3.911 11.196 -2.5629 2.0263 1.0614 9866TIP3 OH286171 8.957 6.132 1.097 0.1472 0.1747 0.1681 9866TIP3 H186172 8.992 6.060 1.149 0.0194 0.5103 0.7388 9866TIP3 H286173 8.999 6.210 1.134 1.8831 0.2626 -1.7638 9867TIP3 OH286174 7.645 3.285 4.524 -0.1762 -0.7754 0.0709 9867TIP3 H186175 7.734 3.312 4.504 -0.5256 0.7227 0.4266 9867TIP3 H286176 7.602 3.277 4.439 -0.1835 0.2821 -0.0357 9868TIP3 OH286177 8.129 6.901 9.646 0.2633 0.0053 0.0443 9868TIP3 H186178 8.186 6.896 9.569 -0.9445 3.1095 -1.2158 9868TIP3 H286179 8.046 6.861 9.617 0.1210 0.2742 0.0802 9869TIP3 OH286180 6.071 10.055 2.528 0.1768 0.4399 -0.3161 9869TIP3 H186181 6.164 10.034 2.519 0.5194 1.4238 0.6462 9869TIP3 H286182 6.031 10.021 2.448 1.2338 -0.6506 -0.4122 9870TIP3 OH286183 6.733 6.031 8.772 0.3230 -0.5275 -0.2338 9870TIP3 H186184 6.790 5.954 8.780 0.5863 -0.3139 -0.0556 9870TIP3 H286185 6.697 6.025 8.684 1.4106 -0.1209 -0.7233 9871TIP3 OH286186 2.548 5.088 4.239 -0.4172 0.2030 -0.3219 9871TIP3 H186187 2.511 5.004 4.212 -1.8655 0.9218 -0.6557 9871TIP3 H286188 2.573 5.074 4.331 -0.6543 -0.5829 -0.3666 9872TIP3 OH286189 9.510 1.209 4.513 0.0668 0.3821 0.1541 9872TIP3 H186190 9.509 1.274 4.584 -2.0251 1.9498 -1.2005 9872TIP3 H286191 9.584 1.235 4.458 -0.1200 0.9897 0.1845 9873TIP3 OH286192 0.918 6.277 11.510 0.6236 -0.0283 -0.2660 9873TIP3 H186193 0.888 6.187 11.523 0.6779 -0.0384 -0.2064 9873TIP3 H286194 0.870 6.327 11.576 0.7151 -0.0398 -0.1902 9874TIP3 OH286195 2.364 7.628 12.838 -0.5492 0.1266 0.5420 9874TIP3 H186196 2.334 7.672 12.917 0.2418 -0.8403 1.4115 9874TIP3 H286197 2.367 7.535 12.862 -1.0133 -0.2755 -0.8616 9875TIP3 OH286198 8.307 7.835 9.135 -0.1797 -0.3185 0.0448 9875TIP3 H186199 8.362 7.848 9.212 -0.8609 -1.6804 0.7903 9875TIP3 H286200 8.352 7.882 9.065 0.7982 0.3814 1.1138 9876TIP3 OH286201 7.856 4.257 0.138 -0.5670 -0.3128 -0.2595 9876TIP3 H186202 7.764 4.246 0.113 -1.2812 0.6275 1.7295 9876TIP3 H286203 7.852 4.292 0.227 1.7312 0.1005 -0.2725 9877TIP3 OH286204 7.133 7.510 1.805 0.7683 -0.7979 0.6595 9877TIP3 H186205 7.191 7.447 1.762 0.2952 0.3176 -1.8451 9877TIP3 H286206 7.087 7.553 1.732 0.0402 1.4424 2.3169 9878TIP3 OH286207 4.682 8.582 0.353 -0.1666 -0.0594 0.0871 9878TIP3 H186208 4.676 8.646 0.424 0.3382 -0.6729 0.7008 9878TIP3 H286209 4.709 8.501 0.396 -2.7412 -1.2465 -0.3358 9879TIP3 OH286210 0.097 4.042 2.413 -1.0447 0.4106 0.0770 9879TIP3 H186211 0.001 4.052 2.413 -1.2165 -0.6301 -2.1274 9879TIP3 H286212 0.128 4.110 2.353 -0.7439 -1.2114 -1.6960 9880TIP3 OH286213 2.293 3.664 1.170 -0.0989 -0.1206 0.7790 9880TIP3 H186214 2.203 3.698 1.172 -0.7535 -1.7548 0.9154 9880TIP3 H286215 2.284 3.577 1.131 1.6300 0.2264 -0.4920 9881TIP3 OH286216 9.928 8.683 10.224 0.0503 0.1093 -0.2942 9881TIP3 H186217 9.914 8.629 10.302 0.3961 -0.0323 -0.3304 9881TIP3 H286218 10.023 8.695 10.218 -0.0942 1.9820 0.5512 9882TIP3 OH286219 11.842 10.679 10.476 -1.1285 0.3254 0.6821 9882TIP3 H186220 11.769 10.618 10.481 -0.8187 0.0156 1.8954 9882TIP3 H286221 11.810 10.751 10.422 -1.3707 -1.0453 -1.0891 9883TIP3 OH286222 1.711 2.072 12.506 0.2782 -0.6757 -0.4292 9883TIP3 H186223 1.795 2.046 12.468 -0.2945 -2.9489 -0.2562 9883TIP3 H286224 1.724 2.163 12.534 1.9690 -0.2472 -2.3985 9884TIP3 OH286225 0.286 11.572 4.589 -0.1200 -0.4368 -0.4039 9884TIP3 H186226 0.248 11.657 4.608 -0.8965 -0.7974 -0.2868 9884TIP3 H286227 0.324 11.581 4.501 0.8803 0.3719 0.0984 9885TIP3 OH286228 7.902 0.211 1.809 0.3638 0.5323 -0.2625 9885TIP3 H186229 7.822 0.208 1.862 1.8926 2.6367 2.4041 9885TIP3 H286230 7.877 0.263 1.733 -1.4632 -1.1487 -0.9084 9886TIP3 OH286231 2.030 6.598 10.017 -0.2529 0.1799 -0.2905 9886TIP3 H186232 2.020 6.645 10.100 0.2981 1.0866 -0.7351 9886TIP3 H286233 2.032 6.666 9.950 -1.8215 -0.5849 -1.1787 9887TIP3 OH286234 8.918 10.014 9.747 0.9772 -0.1035 -0.6751 9887TIP3 H186235 8.999 9.987 9.791 1.2781 -2.7566 -2.6129 9887TIP3 H286236 8.912 9.957 9.670 -1.3650 1.8651 -2.1020 9888TIP3 OH286237 4.161 5.412 2.695 -0.3861 0.3198 -0.9922 9888TIP3 H186238 4.140 5.492 2.743 0.1046 0.2862 -0.7202 9888TIP3 H286239 4.081 5.360 2.701 -0.1580 0.0794 0.2616 9889TIP3 OH286240 4.636 9.447 3.074 0.1455 0.3059 0.3177 9889TIP3 H186241 4.665 9.374 3.128 -3.2481 -0.4797 1.3424 9889TIP3 H286242 4.668 9.525 3.119 0.6164 -0.4528 1.3244 9890TIP3 OH286243 1.546 6.770 12.105 -0.1248 -0.1604 -0.7732 9890TIP3 H186244 1.624 6.715 12.110 1.3083 1.8249 0.1679 9890TIP3 H286245 1.544 6.800 12.014 -0.6400 -1.2945 -1.1646 9891TIP3 OH286246 3.736 5.421 0.461 -0.5290 -0.0638 0.1440 9891TIP3 H186247 3.721 5.515 0.451 -0.7747 -0.0991 0.1902 9891TIP3 H286248 3.831 5.412 0.452 -0.5264 0.1627 -0.0810 9892TIP3 OH286249 3.354 9.749 2.813 0.1514 -0.4393 0.5009 9892TIP3 H186250 3.384 9.826 2.763 2.3358 -2.4834 -1.6111 9892TIP3 H286251 3.370 9.675 2.755 -1.4254 -2.6031 2.6246 9893TIP3 OH286252 5.303 0.454 11.313 -0.2300 0.4542 0.2298 9893TIP3 H186253 5.386 0.459 11.265 0.3933 0.1552 1.2563 9893TIP3 H286254 5.280 0.545 11.332 -0.8563 0.6307 -1.2278 9894TIP3 OH286255 5.394 2.253 1.772 -0.0454 0.2932 -0.3409 9894TIP3 H186256 5.303 2.258 1.742 0.2072 0.8763 -1.0246 9894TIP3 H286257 5.416 2.160 1.764 0.1156 0.4630 -2.3230 9895TIP3 OH286258 6.190 6.911 8.978 -0.0340 0.2847 -0.3239 9895TIP3 H186259 6.203 6.877 8.890 1.6024 0.0107 0.0090 9895TIP3 H286260 6.182 7.006 8.966 -0.7746 0.1658 -0.8451 9896TIP3 OH286261 5.060 4.382 3.960 0.3360 -0.0890 -0.1132 9896TIP3 H186262 5.024 4.416 4.042 2.8270 -0.4254 1.2274 9896TIP3 H286263 4.987 4.384 3.899 -0.9655 2.7312 1.3356 9897TIP3 OH286264 3.833 11.785 10.922 0.2872 -0.1399 -0.3003 9897TIP3 H186265 3.812 11.873 10.890 0.2456 -0.3603 -0.8804 9897TIP3 H286266 3.870 11.740 10.846 1.5872 -0.1992 0.3367 9898TIP3 OH286267 5.624 6.179 3.702 0.2442 -0.1757 0.0828 9898TIP3 H186268 5.717 6.200 3.703 0.1966 0.3180 -1.9708 9898TIP3 H286269 5.613 6.114 3.772 2.8706 -3.2291 -2.0441 9899TIP3 OH286270 6.534 4.093 0.924 0.3304 -0.3008 0.3015 9899TIP3 H186271 6.557 4.090 1.016 0.9809 -0.4436 0.1351 9899TIP3 H286272 6.612 4.127 0.880 -0.5443 1.4529 -0.0021 9900TIP3 OH286273 1.251 0.753 8.189 -0.0549 -0.5376 0.0098 9900TIP3 H186274 1.200 0.702 8.252 -1.0657 -0.2902 -0.5856 9900TIP3 H286275 1.210 0.736 8.105 -0.3880 1.2033 -0.2211 9901TIP3 OH286276 3.940 2.430 1.763 -0.6568 0.3641 0.1597 9901TIP3 H186277 3.997 2.500 1.793 -0.2954 -0.4252 1.4107 9901TIP3 H286278 3.968 2.353 1.814 -2.5629 -0.1289 0.5446 9902TIP3 OH286279 5.555 0.808 8.924 0.3181 0.6346 -0.4738 9902TIP3 H186280 5.526 0.820 8.834 -0.5358 1.9391 -0.0719 9902TIP3 H286281 5.482 0.842 8.977 1.4166 1.3588 0.6535 9903TIP3 OH286282 10.920 3.308 11.013 0.0893 0.0008 -0.0509 9903TIP3 H186283 10.923 3.399 10.983 0.8352 0.2892 0.8386 9903TIP3 H286284 10.828 3.284 11.008 -0.4954 1.5829 1.8364 9904TIP3 OH286285 0.290 9.025 11.110 0.6570 0.1256 0.1439 9904TIP3 H186286 0.253 9.093 11.167 1.1130 0.4066 0.1044 9904TIP3 H286287 0.363 9.067 11.066 0.0427 0.0430 -0.9926 9905TIP3 OH286288 9.765 2.339 11.719 -0.2958 0.5684 0.4141 9905TIP3 H186289 9.844 2.331 11.665 0.7199 -0.8709 2.0047 9905TIP3 H286290 9.721 2.254 11.710 -2.5101 1.7887 -1.5449 9906TIP3 OH286291 6.945 3.932 9.867 -0.5676 -0.0699 0.0640 9906TIP3 H186292 7.032 3.895 9.854 -0.7435 -0.3611 -0.3028 9906TIP3 H286293 6.903 3.926 9.781 -0.2397 1.9546 -0.2786 9907TIP3 OH286294 7.136 2.332 1.633 -0.0306 0.6119 -0.1208 9907TIP3 H186295 7.149 2.385 1.712 0.7723 1.2551 -0.6674 9907TIP3 H286296 7.116 2.396 1.565 -0.6870 0.0599 -0.4614 9908TIP3 OH286297 3.322 9.996 1.658 0.0401 -0.1230 0.5477 9908TIP3 H186298 3.227 9.993 1.674 -0.2015 1.0647 -0.5059 9908TIP3 H286299 3.340 9.918 1.607 -0.3438 -0.4364 0.8793 9909TIP3 OH286300 8.659 7.160 8.496 0.1154 -0.1935 -0.4478 9909TIP3 H186301 8.721 7.090 8.475 0.7595 0.5795 -1.2324 9909TIP3 H286302 8.573 7.119 8.490 0.4529 -0.7965 -1.4565 9910TIP3 OH286303 9.815 7.064 1.842 -0.2210 0.8378 -0.2324 9910TIP3 H186304 9.867 6.995 1.799 0.2191 1.1274 -0.1692 9910TIP3 H286305 9.854 7.073 1.929 0.7821 2.3032 -0.8043 9911TIP3 OH286306 11.215 1.765 3.180 0.0342 0.1905 0.0458 9911TIP3 H186307 11.121 1.773 3.163 -0.3263 -2.2705 0.4710 9911TIP3 H286308 11.221 1.701 3.251 2.0545 -0.6901 -0.8330 9912TIP3 OH286309 3.398 4.396 8.522 0.8178 0.4086 0.3833 9912TIP3 H186310 3.494 4.401 8.519 0.9632 0.3457 2.8798 9912TIP3 H286311 3.371 4.478 8.563 0.0168 -0.5245 1.8209 9913TIP3 OH286312 2.454 4.693 3.028 0.0931 0.1834 0.2973 9913TIP3 H186313 2.386 4.626 3.024 0.1084 0.2014 -0.4569 9913TIP3 H286314 2.536 4.644 3.023 0.1037 0.2530 -0.2934 9914TIP3 OH286315 1.644 10.804 10.144 -0.2363 0.1109 -0.1015 9914TIP3 H186316 1.560 10.767 10.117 -1.8408 2.4150 1.3973 9914TIP3 H286317 1.621 10.881 10.196 2.8414 1.3308 -0.3459 9915TIP3 OH286318 6.596 8.176 10.624 -0.2535 -0.7484 -0.0225 9915TIP3 H186319 6.556 8.110 10.568 -1.1426 0.7156 -1.2190 9915TIP3 H286320 6.643 8.233 10.563 -0.3854 0.3069 0.8321 9916TIP3 OH286321 8.447 9.276 11.941 -0.6228 0.0156 0.0175 9916TIP3 H186322 8.393 9.327 11.881 -1.8859 1.3949 2.1709 9916TIP3 H286323 8.385 9.240 12.005 0.7850 0.0361 1.4778 9917TIP3 OH286324 10.058 1.474 2.942 -0.8334 0.8438 0.2542 9917TIP3 H186325 10.093 1.393 2.903 0.2500 0.9731 0.9039 9917TIP3 H286326 10.070 1.462 3.036 0.5372 2.2700 0.3022 9918TIP3 OH286327 0.797 0.908 2.979 0.1002 -0.2342 -0.7933 9918TIP3 H186328 0.713 0.868 3.003 -0.3278 1.0964 0.0496 9918TIP3 H286329 0.847 0.910 3.061 0.9615 -0.9843 -1.2846 9919TIP3 OH286330 4.994 3.190 3.743 -0.5040 -0.0882 -0.2737 9919TIP3 H186331 5.017 3.219 3.832 -0.3355 -2.2587 0.4519 9919TIP3 H286332 5.063 3.226 3.688 0.1592 0.1831 0.6989 9920TIP3 OH286333 3.730 7.147 0.137 -0.4533 0.5615 0.0866 9920TIP3 H186334 3.762 7.177 0.221 -1.3907 0.1092 0.6207 9920TIP3 H286335 3.744 7.221 0.078 3.1666 -0.1496 -0.2031 9921TIP3 OH286336 3.354 1.484 3.338 -0.1696 -0.5919 -0.3811 9921TIP3 H186337 3.434 1.478 3.287 -0.0956 -2.5727 -0.0904 9921TIP3 H286338 3.326 1.393 3.350 -1.5460 -0.0306 0.9463 9922TIP3 OH286339 10.035 7.145 1.144 -0.2132 -0.2729 0.1020 9922TIP3 H186340 10.044 7.053 1.171 1.2388 -0.1669 0.0397 9922TIP3 H286341 9.987 7.186 1.215 1.0789 -0.6157 1.2085 9923TIP3 OH286342 8.191 4.113 1.787 0.2381 0.1136 0.4518 9923TIP3 H186343 8.221 4.106 1.878 -0.1089 0.8729 0.6357 9923TIP3 H286344 8.246 4.052 1.739 2.3813 1.7270 0.7137 9924TIP3 OH286345 6.789 1.380 12.776 -0.4242 -0.5213 0.2773 9924TIP3 H186346 6.702 1.418 12.793 0.3967 0.8963 1.5101 9924TIP3 H286347 6.850 1.445 12.810 1.1268 -1.7491 -0.0895 9925TIP3 OH286348 8.935 4.291 4.560 -0.3268 -0.7685 -0.0182 9925TIP3 H186349 8.930 4.307 4.466 -1.0735 -1.9008 -0.2026 9925TIP3 H286350 8.847 4.311 4.592 -0.3208 -1.2125 0.2851 9926TIP3 OH286351 8.789 8.695 9.910 -0.4205 -0.0678 -0.6813 9926TIP3 H186352 8.875 8.678 9.949 -0.1971 0.9527 -0.6819 9926TIP3 H286353 8.761 8.778 9.951 -0.8772 0.2154 -1.5516 9927TIP3 OH286354 4.156 4.540 0.641 -0.2403 -0.8519 -0.5320 9927TIP3 H186355 4.211 4.618 0.648 1.1961 -1.8172 -0.6202 9927TIP3 H286356 4.147 4.509 0.731 0.0939 -1.1812 -0.6106 9928TIP3 OH286357 11.055 1.041 11.449 -0.6512 0.3786 0.1163 9928TIP3 H186358 11.010 1.124 11.433 -0.3599 0.5916 0.3742 9928TIP3 H286359 11.148 1.062 11.441 -0.5825 0.0174 -0.0769 9929TIP3 OH286360 3.083 1.027 12.684 0.0494 0.2690 -0.5204 9929TIP3 H186361 3.022 1.016 12.758 0.0588 -1.4565 -0.7470 9929TIP3 H286362 3.169 1.036 12.725 0.0683 -0.7895 -0.3154 9930TIP3 OH286363 0.213 1.923 9.186 0.0861 0.3011 -0.0205 9930TIP3 H186364 0.121 1.941 9.206 -0.2011 1.2649 -1.9608 9930TIP3 H286365 0.250 2.009 9.167 0.8248 -0.3056 -1.4384 9931TIP3 OH286366 4.621 10.652 2.749 -0.6693 0.0187 0.1467 9931TIP3 H186367 4.544 10.604 2.721 -1.9460 0.5960 2.4805 9931TIP3 H286368 4.695 10.604 2.710 -2.1469 0.2688 -3.3541 9932TIP3 OH286369 6.121 6.308 9.311 0.1284 0.3101 0.3940 9932TIP3 H186370 6.134 6.214 9.328 0.3994 0.1823 -0.5002 9932TIP3 H286371 6.139 6.319 9.218 1.1112 1.4444 0.6956 9933TIP3 OH286372 10.175 0.136 9.916 1.0265 -0.0744 0.0645 9933TIP3 H186373 10.098 0.086 9.890 0.9739 0.3589 -0.6492 9933TIP3 H286374 10.141 0.213 9.960 1.0917 -0.4239 0.7346 9934TIP3 OH286375 2.247 11.677 8.335 0.0464 0.1707 0.2449 9934TIP3 H186376 2.327 11.630 8.357 -1.0104 -1.5290 0.6322 9934TIP3 H286377 2.177 11.625 8.374 -1.3314 1.1251 -0.8522 9935TIP3 OH286378 1.738 8.426 9.558 0.2701 -0.0026 0.1058 9935TIP3 H186379 1.807 8.449 9.620 1.2228 -3.2534 0.4460 9935TIP3 H286380 1.679 8.369 9.607 -0.1434 -0.9082 -1.3474 9936TIP3 OH286381 2.243 8.173 9.186 -0.1182 -0.6958 0.0643 9936TIP3 H186382 2.167 8.147 9.134 -0.5308 -0.6263 0.6255 9936TIP3 H286383 2.206 8.221 9.260 0.5225 0.0372 -0.0765 9937TIP3 OH286384 8.457 11.607 9.427 -0.4086 -0.0776 0.8082 9937TIP3 H186385 8.379 11.608 9.370 1.2372 -1.1198 -1.6507 9937TIP3 H286386 8.461 11.518 9.460 -0.7511 0.2306 1.6966 9938TIP3 OH286387 11.882 4.950 0.711 -0.3996 -0.5649 -0.2052 9938TIP3 H186388 11.842 4.963 0.797 -2.4405 1.0513 -1.3352 9938TIP3 H286389 11.932 4.868 0.721 0.2080 0.0401 2.7448 9939TIP3 OH286390 3.257 2.765 0.974 0.0860 -0.0716 0.6551 9939TIP3 H186391 3.179 2.723 0.937 -0.1885 1.5775 -0.7381 9939TIP3 H286392 3.326 2.700 0.966 -0.5602 -0.6355 -0.4927 9940TIP3 OH286393 3.506 5.897 2.027 -0.1846 -0.2752 0.7379 9940TIP3 H186394 3.433 5.912 2.088 -0.5723 -1.5562 0.6069 9940TIP3 H286395 3.566 5.840 2.074 0.5175 0.3827 0.6602 9941TIP3 OH286396 7.899 3.421 0.798 0.3938 -0.1135 -0.7772 9941TIP3 H186397 7.962 3.383 0.737 0.9255 -0.1772 -0.2094 9941TIP3 H286398 7.947 3.425 0.881 0.6410 2.5324 -0.9748 9942TIP3 OH286399 1.895 9.660 9.490 0.6027 0.2274 0.5080 9942TIP3 H186400 1.896 9.584 9.431 1.3784 -0.9825 2.0296 9942TIP3 H286401 1.935 9.730 9.438 0.7594 -0.6490 -0.6062 9943TIP3 OH286402 10.960 4.268 8.139 -0.3009 -0.1190 0.0786 9943TIP3 H186403 10.875 4.250 8.180 0.2158 -0.8398 0.8630 9943TIP3 H286404 10.992 4.182 8.112 -1.7579 0.4477 -4.2809 9944TIP3 OH286405 1.885 3.100 1.827 -0.1928 -0.1592 -0.0045 9944TIP3 H186406 1.954 3.128 1.767 0.5104 0.2846 0.9971 9944TIP3 H286407 1.919 3.019 1.865 -1.1100 -1.0344 -0.9876 9945TIP3 OH286408 6.682 5.338 0.466 -0.3944 -0.4661 0.0168 9945TIP3 H186409 6.712 5.388 0.390 0.5702 0.3095 0.8768 9945TIP3 H286410 6.601 5.296 0.437 -1.0600 1.3113 -0.8475 9946TIP3 OH286411 6.531 10.368 10.112 -0.1071 0.0113 -0.2884 9946TIP3 H186412 6.554 10.356 10.204 -0.6798 1.4675 0.0668 9946TIP3 H286413 6.521 10.279 10.078 -1.7731 -0.5661 1.5404 9947TIP3 OH286414 9.631 8.345 10.697 0.4992 -0.0167 -0.4838 9947TIP3 H186415 9.596 8.325 10.610 2.5460 1.0140 -1.6207 9947TIP3 H286416 9.640 8.440 10.697 0.2259 0.0330 1.0237 9948TIP3 OH286417 9.700 7.163 12.279 -0.3614 -0.2132 -0.2078 9948TIP3 H186418 9.635 7.217 12.323 1.2117 0.2882 1.6275 9948TIP3 H286419 9.712 7.088 12.337 -1.6702 -2.0662 -2.1597 9949TIP3 OH286420 6.423 7.530 3.498 -0.1827 0.1179 0.5036 9949TIP3 H186421 6.498 7.470 3.498 1.2888 1.8760 0.1731 9949TIP3 H286422 6.388 7.525 3.409 0.2812 0.1579 0.3171 9950TIP3 OH286423 10.859 10.966 3.505 0.4239 0.6329 -0.0075 9950TIP3 H186424 10.845 10.967 3.410 -1.6073 -1.5729 0.1927 9950TIP3 H286425 10.954 10.955 3.514 0.5554 -0.1056 -1.8020 9951TIP3 OH286426 10.683 10.816 11.815 0.4203 -0.2907 -0.1254 9951TIP3 H186427 10.606 10.769 11.848 -3.0883 1.7845 -4.3670 9951TIP3 H286428 10.714 10.763 11.741 -0.5714 1.4720 -1.9157 9952TIP3 OH286429 3.804 0.670 10.330 0.1643 0.1194 0.1235 9952TIP3 H186430 3.771 0.588 10.293 1.9354 0.2388 -1.9086 9952TIP3 H286431 3.842 0.644 10.414 0.5560 -1.1248 -0.4068 9953TIP3 OH286432 5.036 9.294 3.468 0.0436 0.1136 -0.4763 9953TIP3 H186433 5.093 9.218 3.452 -1.6838 -0.9591 -1.9308 9953TIP3 H286434 5.079 9.366 3.422 0.1318 -0.7253 -1.7616 9954TIP3 OH286435 5.744 9.860 1.585 0.0504 -0.4587 0.1353 9954TIP3 H186436 5.773 9.927 1.647 -0.1211 0.1150 -0.3984 9954TIP3 H286437 5.668 9.820 1.628 -1.1927 1.1593 -0.4515 9955TIP3 OH286438 4.394 6.269 2.697 -0.3241 -0.0630 0.7848 9955TIP3 H186439 4.473 6.321 2.713 -0.4195 0.7959 -1.2680 9955TIP3 H286440 4.395 6.203 2.767 1.7385 0.4480 1.3268 9956TIP3 OH286441 11.161 7.467 3.787 0.7023 0.3026 0.3746 9956TIP3 H186442 11.194 7.451 3.876 1.5096 -1.5407 -0.2036 9956TIP3 H286443 11.236 7.500 3.739 -0.4837 4.4909 1.0561 9957TIP3 OH286444 10.838 10.573 9.834 -0.0248 0.0547 0.1418 9957TIP3 H186445 10.813 10.584 9.743 -0.5659 2.1038 0.4884 9957TIP3 H286446 10.919 10.622 9.843 0.1178 -0.2784 0.7291 9958TIP3 OH286447 8.619 6.116 11.761 -0.0511 0.3927 0.2184 9958TIP3 H186448 8.524 6.122 11.777 -0.3698 2.8150 -1.8481 9958TIP3 H286449 8.654 6.199 11.792 0.7331 1.1434 -2.4044 9959TIP3 OH286450 11.410 0.971 10.524 -0.2807 0.7321 -0.1998 9959TIP3 H186451 11.370 0.995 10.441 -1.7876 -1.2059 -0.1100 9959TIP3 H286452 11.447 0.884 10.509 0.5462 0.8920 0.8004 9960TIP3 OH286453 9.030 6.359 12.218 -0.4609 0.0491 -0.5226 9960TIP3 H186454 8.941 6.371 12.250 -0.3743 1.5257 -0.7624 9960TIP3 H286455 9.029 6.275 12.173 -1.0445 -1.2422 1.7800 9961TIP3 OH286456 9.942 5.939 3.946 -0.1632 0.6451 0.6611 9961TIP3 H186457 9.952 5.912 4.038 0.5845 -0.7236 0.2018 9961TIP3 H286458 9.854 5.912 3.922 0.9677 -2.8408 -0.1698 9962TIP3 OH286459 3.198 7.021 11.599 0.1747 0.3889 0.1349 9962TIP3 H186460 3.155 6.963 11.663 0.9424 -0.7001 -0.2943 9962TIP3 H286461 3.291 7.013 11.620 0.3137 1.2808 -0.1116 9963TIP3 OH286462 6.077 8.155 3.149 -0.2965 -0.4771 -0.1079 9963TIP3 H186463 6.168 8.186 3.158 0.4338 -2.1387 -1.1397 9963TIP3 H286464 6.052 8.183 3.061 -0.6441 -0.3531 0.0326 9964TIP3 OH286465 1.323 6.428 0.437 0.5550 0.6596 -0.7792 9964TIP3 H186466 1.306 6.485 0.512 -1.1356 0.2268 -0.7975 9964TIP3 H286467 1.275 6.468 0.364 -0.6166 -0.6876 -0.8060 9965TIP3 OH286468 8.236 2.374 0.418 -0.2467 0.5751 0.2926 9965TIP3 H186469 8.250 2.310 0.489 -1.1458 -0.2850 -0.2710 9965TIP3 H286470 8.212 2.455 0.463 -1.4783 -0.1399 0.9667 9966TIP3 OH286471 2.574 1.425 9.156 -0.6019 -0.1010 -0.0225 9966TIP3 H186472 2.494 1.476 9.156 -1.3400 -1.1928 -1.3214 9966TIP3 H286473 2.644 1.489 9.169 -1.5410 1.1479 -0.9036 9967TIP3 OH286474 11.820 7.103 10.189 -0.0486 -0.2382 -0.0975 9967TIP3 H186475 11.912 7.075 10.197 -0.1002 -0.3577 0.0857 9967TIP3 H286476 11.794 7.126 10.278 -0.3762 -0.7862 -0.0427 9968TIP3 OH286477 10.594 0.366 9.290 -0.3355 0.0438 -0.2041 9968TIP3 H186478 10.526 0.385 9.356 -0.6961 2.6523 -1.1870 9968TIP3 H286479 10.671 0.415 9.320 -0.9820 2.6612 -2.3955 9969TIP3 OH286480 5.940 3.591 9.199 -0.1479 -0.0280 -0.1633 9969TIP3 H186481 5.852 3.569 9.169 -1.1960 0.3424 2.3641 9969TIP3 H286482 5.938 3.686 9.210 1.7004 0.4889 -3.1725 9970TIP3 OH286483 7.670 3.000 11.908 0.0361 -0.4780 -0.5963 9970TIP3 H186484 7.626 3.053 11.842 -1.4640 1.7910 2.0123 9970TIP3 H286485 7.752 3.047 11.926 -0.3232 -0.1500 0.2519 9971TIP3 OH286486 9.874 7.425 7.975 0.5009 0.1743 -0.1983 9971TIP3 H186487 9.835 7.341 8.000 0.7249 0.8047 2.5753 9971TIP3 H286488 9.968 7.408 7.975 0.5509 0.4367 0.4682 9972TIP3 OH286489 10.072 9.981 11.842 -0.2293 -0.0241 -0.6104 9972TIP3 H186490 10.087 10.036 11.919 3.1903 1.1566 -1.8994 9972TIP3 H286491 10.070 10.043 11.769 -1.4704 -1.2740 -1.6897 9973TIP3 OH286492 9.396 9.838 2.697 0.4755 0.0478 -0.1933 9973TIP3 H186493 9.333 9.775 2.732 -0.3349 -0.0663 -1.7729 9973TIP3 H286494 9.362 9.861 2.611 1.2773 1.9312 -0.0608 9974TIP3 OH286495 10.341 3.250 4.224 -0.5534 0.2687 -0.0585 9974TIP3 H186496 10.275 3.201 4.275 -1.6185 0.8987 -0.7941 9974TIP3 H286497 10.289 3.300 4.161 0.5590 1.8871 0.2796 9975TIP3 OH286498 5.285 3.139 0.430 -0.4780 -0.6109 0.2539 9975TIP3 H186499 5.377 3.114 0.441 -0.3120 -0.4373 -0.6519 9975TIP3 H286500 5.261 3.179 0.513 0.9551 1.4329 -0.2462 9976TIP3 OH286501 6.528 0.497 10.842 0.5061 -0.0988 0.1474 9976TIP3 H186502 6.560 0.408 10.830 -0.3996 -0.2903 -1.0258 9976TIP3 H286503 6.601 0.554 10.815 0.2478 -0.5147 -1.5478 9977TIP3 OH286504 4.128 7.148 1.316 -0.3049 -0.3575 -0.9919 9977TIP3 H186505 4.032 7.152 1.308 -0.4325 -0.9174 0.0149 9977TIP3 H286506 4.156 7.239 1.320 -0.9538 -0.1918 0.1811 9978TIP3 OH286507 9.457 1.464 0.602 0.0369 0.3152 -0.0922 9978TIP3 H186508 9.484 1.512 0.680 -0.1794 0.2000 0.0556 9978TIP3 H286509 9.396 1.523 0.557 -1.1467 -0.2601 0.6940 9979TIP3 OH286510 8.293 2.038 9.426 0.2969 -0.7913 0.5532 9979TIP3 H186511 8.293 2.001 9.514 2.3048 -0.8353 0.5645 9979TIP3 H286512 8.261 2.127 9.437 0.8408 -0.6958 1.3898 9980TIP3 OH286513 11.541 3.570 2.194 0.6765 -0.2007 -0.0495 9980TIP3 H186514 11.486 3.563 2.272 0.0588 0.9746 -0.3605 9980TIP3 H286515 11.541 3.664 2.173 1.8433 -0.3376 -0.7421 9981TIP3 OH286516 11.820 7.341 1.821 0.2514 -0.3348 0.2596 9981TIP3 H186517 11.915 7.343 1.826 0.2510 1.7589 0.4005 9981TIP3 H286518 11.799 7.260 1.775 2.0434 -1.2516 0.9762 9982TIP3 OH286519 8.289 1.378 11.988 -0.5214 -0.1441 0.3327 9982TIP3 H186520 8.275 1.386 11.894 -0.3034 -0.0633 0.3076 9982TIP3 H286521 8.361 1.316 11.996 -0.9114 -0.5926 0.4646 9983TIP3 OH286522 2.171 4.808 1.452 0.2733 0.5363 -0.0922 9983TIP3 H186523 2.209 4.756 1.381 -0.2886 0.8447 -0.6326 9983TIP3 H286524 2.082 4.828 1.422 0.7464 2.5388 -0.2941 9984TIP3 OH286525 3.041 7.828 9.597 0.6697 0.3031 -0.5486 9984TIP3 H186526 3.073 7.738 9.609 1.2498 0.6076 0.3017 9984TIP3 H286527 2.950 7.817 9.569 1.2159 -0.5648 -2.1044 9985TIP3 OH286528 3.523 9.323 10.251 0.3912 -0.4287 -0.1125 9985TIP3 H186529 3.437 9.296 10.220 -0.3038 0.1200 1.2427 9985TIP3 H286530 3.573 9.339 10.171 -0.6315 -1.1459 -0.9258 9986TIP3 OH286531 10.312 11.884 4.065 0.1345 0.9242 0.6287 9986TIP3 H186532 10.315 11.972 4.103 1.5310 0.0417 2.7704 9986TIP3 H286533 10.370 11.831 4.121 0.7573 -0.9891 -1.6163 9987TIP3 OH286534 5.898 8.367 9.294 -0.0034 -0.3103 0.0414 9987TIP3 H186535 5.811 8.329 9.278 -1.0731 1.7173 0.6716 9987TIP3 H286536 5.904 8.440 9.232 1.6738 -0.9743 -0.6271 9988TIP3 OH286537 0.622 9.720 0.858 -0.5512 -0.3087 0.7858 9988TIP3 H186538 0.666 9.639 0.831 -1.2711 -0.1356 -1.0488 9988TIP3 H286539 0.635 9.723 0.952 -1.3249 -3.0622 1.0786 9989TIP3 OH286540 4.276 11.829 0.310 0.4045 0.2018 0.1142 9989TIP3 H186541 4.278 11.804 0.403 0.5356 2.8277 0.8944 9989TIP3 H286542 4.229 11.912 0.308 -0.8791 -0.4732 -2.4122 9990TIP3 OH286543 11.560 5.919 0.382 0.6297 0.3028 0.0584 9990TIP3 H186544 11.655 5.920 0.380 0.6826 0.0248 1.4617 9990TIP3 H286545 11.536 5.828 0.366 0.5746 0.4406 -0.6771 9991TIP3 OH286546 4.316 3.565 0.724 -0.1678 -0.0588 0.1744 9991TIP3 H186547 4.235 3.564 0.775 -1.1866 2.2909 -1.2253 9991TIP3 H286548 4.298 3.510 0.649 -0.2361 -0.0724 0.2006 9992TIP3 OH286549 10.108 1.272 2.051 -0.1574 -0.3056 0.3511 9992TIP3 H186550 10.033 1.323 2.020 0.1996 -0.5128 -0.8776 9992TIP3 H286551 10.149 1.238 1.972 0.8840 -0.7051 1.0412 9993TIP3 OH286552 7.090 3.514 1.936 0.3370 0.0161 0.8411 9993TIP3 H186553 7.052 3.585 1.988 -0.8489 -1.9244 2.7526 9993TIP3 H286554 7.165 3.555 1.892 -2.6872 3.5784 -1.6889 9994TIP3 OH286555 2.078 7.012 0.409 -0.3024 0.0572 0.2077 9994TIP3 H186556 2.092 7.083 0.471 -0.3626 1.8587 -1.7357 9994TIP3 H286557 1.990 6.979 0.430 -0.4926 0.9163 0.8168 9995TIP3 OH286558 11.095 0.207 10.151 -0.0921 -0.6133 -0.1980 9995TIP3 H186559 11.002 0.195 10.170 -0.3924 -0.5033 -1.4953 9995TIP3 H286560 11.137 0.212 10.237 -1.4147 0.4316 0.4182 9996TIP3 OH286561 9.821 10.601 2.214 0.0758 -0.6676 0.3119 9996TIP3 H186562 9.747 10.567 2.165 0.4791 -1.4333 0.2254 9996TIP3 H286563 9.827 10.693 2.187 0.3679 -1.1011 -1.1687 9997TIP3 OH286564 7.652 8.389 1.572 0.5660 0.3862 -0.5032 9997TIP3 H186565 7.610 8.357 1.652 -0.0071 1.6334 -0.2925 9997TIP3 H286566 7.701 8.466 1.600 2.1819 -0.4242 -0.9545 9998TIP3 OH286567 2.261 8.815 12.767 -1.0454 0.5538 -0.2623 9998TIP3 H186568 2.239 8.893 12.716 0.4003 1.0845 -0.1091 9998TIP3 H286569 2.214 8.744 12.723 0.5477 0.8884 -2.7057 9999TIP3 OH286570 8.662 3.480 12.024 -0.1844 -0.0566 -0.0134 9999TIP3 H186571 8.695 3.458 12.112 0.0087 -1.1092 -0.3375 9999TIP3 H286572 8.726 3.543 11.990 1.2264 -1.6444 -0.4096 10000TIP3 OH286573 10.276 11.521 3.214 0.5984 -0.1175 0.0329 10000TIP3 H186574 10.216 11.590 3.185 2.6892 1.3208 -1.1516 10000TIP3 H286575 10.273 11.524 3.309 0.1925 1.2038 -0.0062 10001TIP3 OH286576 3.289 0.679 12.153 0.0039 0.2424 0.0768 10001TIP3 H186577 3.237 0.640 12.083 1.9007 -2.8828 0.2373 10001TIP3 H286578 3.347 0.741 12.108 -1.2635 0.9811 -0.5755 10002TIP3 OH286579 11.220 6.102 9.326 -0.3577 0.0390 0.0585 10002TIP3 H186580 11.275 6.038 9.371 -0.6331 -0.2225 0.0294 10002TIP3 H286581 11.264 6.118 9.242 -0.3566 -0.2118 0.0124 10003TIP3 OH286582 7.115 11.737 8.921 -0.1184 0.6239 0.3899 10003TIP3 H186583 7.204 11.711 8.899 -0.4990 -0.9729 0.6551 10003TIP3 H286584 7.125 11.822 8.963 1.1327 1.1421 -0.8538 10004TIP3 OH286585 9.448 5.913 4.149 0.3501 0.4779 0.3401 10004TIP3 H186586 9.459 5.976 4.221 1.9472 -0.8491 1.3175 10004TIP3 H286587 9.360 5.879 4.160 -0.7346 2.8252 -0.4828 10005TIP3 OH286588 3.832 2.320 2.617 -0.4983 -0.6688 -0.3203 10005TIP3 H186589 3.862 2.408 2.642 -0.7295 -0.8389 0.5838 10005TIP3 H286590 3.756 2.336 2.561 -0.3999 -0.2905 -0.3528 10006TIP3 OH286591 11.856 11.867 2.914 -0.0118 0.0286 0.1504 10006TIP3 H186592 11.838 11.902 2.827 0.5193 -0.0646 0.0027 10006TIP3 H286593 11.777 11.818 2.938 0.5469 -1.5103 -1.0405 10007TIP3 OH286594 3.592 9.423 4.454 0.3221 0.7797 0.8083 10007TIP3 H186595 3.569 9.493 4.515 -0.0212 2.1106 -0.7827 10007TIP3 H286596 3.633 9.357 4.509 -0.2452 1.7769 2.5269 10008TIP3 OH286597 1.302 6.688 12.830 0.2427 -0.3875 -0.2465 10008TIP3 H186598 1.264 6.674 12.744 -0.4469 1.3433 -0.2682 10008TIP3 H286599 1.244 6.752 12.872 1.5084 0.0952 0.8543 10009TIP3 OH286600 11.478 9.619 2.574 0.4631 0.1059 -1.4256 10009TIP3 H186601 11.473 9.524 2.585 -0.7331 0.1594 -1.3679 10009TIP3 H286602 11.527 9.631 2.493 -0.4604 -0.6117 -2.1187 10010TIP3 OH286603 8.796 1.712 8.473 -0.1810 -0.5544 -0.1727 10010TIP3 H186604 8.737 1.784 8.448 -0.1398 -0.8315 -1.0950 10010TIP3 H286605 8.746 1.633 8.454 -0.3868 -0.7876 1.2351 10011TIP3 OH286606 2.461 3.539 9.789 0.0081 -0.0909 0.3859 10011TIP3 H186607 2.409 3.615 9.815 -0.8701 -1.5793 3.3971 10011TIP3 H286608 2.436 3.524 9.698 -0.1046 2.9172 -0.1874 10012TIP3 OH286609 1.504 8.446 2.139 -0.2780 0.2051 -0.9776 10012TIP3 H186610 1.530 8.360 2.172 -0.0115 0.1227 -1.3862 10012TIP3 H286611 1.415 8.458 2.170 -0.8716 -0.8894 -2.1749 10013TIP3 OH286612 6.597 9.205 10.179 0.4152 -0.2171 0.0673 10013TIP3 H186613 6.627 9.119 10.211 2.6425 -0.4862 -2.3640 10013TIP3 H286614 6.632 9.267 10.243 3.1898 -0.8422 -0.6928 10014TIP3 OH286615 6.556 9.448 9.892 0.2310 -0.0477 -0.5609 10014TIP3 H186616 6.552 9.354 9.910 -0.0653 0.0136 -0.2921 10014TIP3 H286617 6.479 9.466 9.837 -0.2655 0.2028 0.1964 10015TIP3 OH286618 3.187 2.054 2.492 -0.2530 -0.3520 0.5619 10015TIP3 H186619 3.177 2.103 2.574 1.4243 -0.2564 0.7468 10015TIP3 H286620 3.253 1.988 2.512 -1.3339 -1.6954 -0.1401 10016TIP3 OH286621 8.648 9.985 9.434 -0.5475 -0.6131 -0.1008 10016TIP3 H186622 8.720 10.048 9.439 -0.9735 -0.1817 0.8849 10016TIP3 H286623 8.677 9.921 9.369 1.3419 -1.2100 1.2385 10017TIP3 OH286624 4.731 1.622 10.570 0.3324 -0.6781 0.2271 10017TIP3 H186625 4.639 1.596 10.577 0.9397 -2.7146 2.3490 10017TIP3 H286626 4.755 1.602 10.480 -1.2544 -0.2639 -0.3145 10018TIP3 OH286627 11.755 3.308 4.379 0.5686 -0.4901 0.2688 10018TIP3 H186628 11.704 3.228 4.370 -0.2418 0.0621 -0.2897 10018TIP3 H286629 11.759 3.323 4.474 -1.1103 -0.0957 0.3269 10019TIP3 OH286630 9.744 1.844 10.785 0.2914 -0.3138 0.1816 10019TIP3 H186631 9.805 1.902 10.829 -1.2034 -0.0674 2.1056 10019TIP3 H286632 9.669 1.899 10.763 0.5530 -0.6737 -1.8241 10020TIP3 OH286633 1.319 7.436 10.978 -0.3914 0.2940 -0.5043 10020TIP3 H186634 1.234 7.449 11.020 0.4369 -0.6176 1.6341 10020TIP3 H286635 1.351 7.353 11.015 0.9467 0.0534 -2.1024 10021TIP3 OH286636 5.687 3.838 0.497 -0.3189 0.1493 0.8023 10021TIP3 H186637 5.697 3.744 0.483 1.4882 0.7340 -2.8356 10021TIP3 H286638 5.609 3.862 0.446 1.0917 1.0334 -1.0218 10022TIP3 OH286639 8.414 9.354 12.263 0.1605 0.1448 0.1319 10022TIP3 H186640 8.418 9.330 12.355 1.0173 -1.5226 -0.2915 10022TIP3 H286641 8.502 9.337 12.230 -0.6005 -1.0809 -1.3766 10023TIP3 OH286642 6.365 1.891 0.602 0.1196 0.2207 0.4735 10023TIP3 H186643 6.449 1.860 0.637 0.5594 0.8552 0.0132 10023TIP3 H286644 6.310 1.904 0.679 1.8921 4.0614 1.3064 10024TIP3 OH286645 8.648 0.573 1.630 0.4885 0.2166 1.1401 10024TIP3 H186646 8.596 0.509 1.677 0.5574 -0.1110 0.7766 10024TIP3 H286647 8.710 0.521 1.578 0.9387 0.5896 1.2923 10025TIP3 OH286648 2.978 1.557 2.247 -0.5462 0.1418 -0.0461 10025TIP3 H186649 3.002 1.640 2.288 0.6981 -0.4671 0.5427 10025TIP3 H286650 3.041 1.494 2.283 -0.9179 -0.8840 -1.1201 10026TIP3 OH286651 2.863 3.070 11.452 0.3539 -0.2731 -0.0197 10026TIP3 H186652 2.914 2.991 11.433 0.4882 -1.5003 4.4821 10026TIP3 H286653 2.776 3.038 11.474 0.8369 0.5056 3.5098 10027TIP3 OH286654 3.225 1.475 0.368 0.2056 -0.0525 0.3705 10027TIP3 H186655 3.190 1.396 0.327 -0.7698 0.1611 0.7698 10027TIP3 H286656 3.295 1.444 0.425 -0.3118 -0.6620 0.6928 10028TIP3 OH286657 0.355 9.036 1.362 0.4750 -0.1087 -0.4616 10028TIP3 H186658 0.332 8.944 1.348 0.6395 -0.1495 -0.4632 10028TIP3 H286659 0.448 9.041 1.340 0.1929 0.3074 -1.6668 10029TIP3 OH286660 5.958 1.669 2.196 -0.6988 -0.1708 -0.0760 10029TIP3 H186661 5.912 1.747 2.165 1.4736 0.7618 -1.2202 10029TIP3 H286662 5.978 1.687 2.287 1.3170 1.4885 -0.7747 10030TIP3 OH286663 0.856 10.992 3.587 0.0972 0.4854 -0.5878 10030TIP3 H186664 0.879 11.006 3.495 -0.1358 0.0898 -0.7084 10030TIP3 H286665 0.940 10.993 3.633 0.4186 -1.2602 -1.0635 10031TIP3 OH286666 11.393 11.665 12.772 -0.6318 0.0363 0.0406 10031TIP3 H186667 11.480 11.702 12.790 -0.0734 -0.9281 -0.6061 10031TIP3 H286668 11.384 11.672 12.677 -0.4406 -1.6118 -0.1237 10032TIP3 OH286669 8.957 3.330 8.713 0.0373 -0.3401 0.1274 10032TIP3 H186670 8.923 3.257 8.662 -0.1009 0.9743 -1.7577 10032TIP3 H286671 8.880 3.371 8.751 0.1415 -1.3312 1.5054 10033TIP3 OH286672 10.118 3.822 12.200 -0.0835 0.3149 0.2281 10033TIP3 H186673 10.206 3.850 12.224 0.8778 -0.3451 -2.2099 10033TIP3 H286674 10.077 3.899 12.161 1.3993 -0.5589 -3.4701 10034TIP3 OH286675 7.500 8.910 0.524 -0.1728 0.2655 -0.3333 10034TIP3 H186676 7.449 8.990 0.537 -0.3417 -0.0395 0.9906 10034TIP3 H286677 7.534 8.889 0.611 -0.3630 -1.2584 -0.6045 10035TIP3 OH286678 5.114 1.400 10.312 -0.0106 -0.2760 -0.4457 10035TIP3 H186679 5.094 1.493 10.320 0.5999 -0.0340 -1.5065 10035TIP3 H286680 5.033 1.361 10.279 -0.7763 -0.4028 1.4892 10036TIP3 OH286681 6.889 7.456 2.745 -0.2945 0.4202 -0.0435 10036TIP3 H186682 6.859 7.493 2.663 -3.2566 1.3182 1.3196 10036TIP3 H286683 6.958 7.515 2.775 -1.1966 1.7387 -0.5097 10037TIP3 OH286684 0.985 5.231 11.895 -0.0132 0.3763 -0.5021 10037TIP3 H186685 1.051 5.162 11.902 -0.3845 -0.0638 -1.2156 10037TIP3 H286686 0.947 5.237 11.983 -0.7772 -1.1399 -0.6963 10038TIP3 OH286687 6.326 11.715 3.290 -0.2865 -1.0329 -0.1799 10038TIP3 H186688 6.420 11.730 3.282 -0.6754 1.9340 -0.4151 10038TIP3 H286689 6.301 11.759 3.372 -1.5601 -1.2458 -0.4256 10039TIP3 OH286690 4.713 0.655 8.855 0.0772 0.4150 0.8527 10039TIP3 H186691 4.774 0.723 8.824 0.9001 -0.3585 0.7324 10039TIP3 H286692 4.645 0.703 8.902 1.2578 1.2372 1.7768 10040TIP3 OH286693 10.719 6.160 8.903 -0.5923 -0.5057 1.0880 10040TIP3 H186694 10.737 6.239 8.954 -2.6735 -0.0582 1.2188 10040TIP3 H286695 10.721 6.190 8.812 0.6710 -0.7780 1.0075 10041TIP3 OH286696 5.797 5.379 0.977 0.2293 -0.1727 -0.3394 10041TIP3 H186697 5.770 5.452 0.922 0.9600 0.7395 0.4713 10041TIP3 H286698 5.878 5.347 0.937 0.5194 0.1986 -0.0482 10042TIP3 OH286699 0.070 3.895 8.369 0.2803 -0.4847 -0.0447 10042TIP3 H186700 0.138 3.833 8.342 0.8269 0.3999 -0.7581 10042TIP3 H286701 0.066 3.959 8.298 0.1730 0.6667 0.9682 10043TIP3 OH286702 5.406 7.264 3.729 0.6676 0.0751 0.3786 10043TIP3 H186703 5.389 7.266 3.823 0.5228 1.0331 0.3498 10043TIP3 H286704 5.483 7.208 3.720 1.0307 0.4329 1.1353 10044TIP3 OH286705 7.803 5.078 12.747 -0.1288 -0.2164 0.1547 10044TIP3 H186706 7.860 5.151 12.770 1.5977 -1.1225 -1.0281 10044TIP3 H286707 7.845 5.001 12.785 -0.3856 -0.9422 -0.9551 10045TIP3 OH286708 11.571 5.922 1.786 1.1676 -0.5640 -0.6224 10045TIP3 H186709 11.569 5.826 1.785 -0.6387 -0.5543 -1.2897 10045TIP3 H286710 11.511 5.947 1.856 1.3333 0.0919 -0.7068 10046TIP3 OH286711 1.753 11.175 0.659 0.4372 0.6634 0.0240 10046TIP3 H186712 1.810 11.156 0.734 0.8062 0.4097 -0.3165 10046TIP3 H286713 1.783 11.115 0.590 -0.0999 0.6797 -0.2283 10047TIP3 OH286714 3.659 9.851 10.658 0.5800 0.1545 0.2732 10047TIP3 H186715 3.567 9.865 10.635 0.8095 -0.1681 -0.9245 10047TIP3 H286716 3.658 9.777 10.718 0.1389 -0.4654 -0.4949 10048TIP3 OH286717 3.454 8.553 1.060 0.9662 0.2238 0.2052 10048TIP3 H186718 3.445 8.608 0.982 -0.2854 0.7040 0.6507 10048TIP3 H286719 3.512 8.482 1.033 1.5406 1.0383 -0.7855 10049TIP3 OH286720 8.975 2.085 11.681 0.2601 0.1461 -0.3794 10049TIP3 H186721 8.966 2.156 11.744 1.4116 1.4058 -1.5613 10049TIP3 H286722 8.967 2.128 11.596 -1.8454 -1.5797 -1.1590 10050TIP3 OH286723 7.079 6.457 11.860 -0.2010 0.6388 -0.4349 10050TIP3 H186724 7.133 6.462 11.939 -0.7762 -0.8833 0.0908 10050TIP3 H286725 7.118 6.386 11.809 -1.5682 -0.3777 -0.1194 10051TIP3 OH286726 4.774 2.065 1.137 -1.2946 0.0185 -0.0591 10051TIP3 H186727 4.755 2.142 1.083 -1.6918 0.7523 1.0997 10051TIP3 H286728 4.704 2.004 1.116 -0.5592 -0.3866 -1.5630 10052TIP3 OH286729 0.495 9.101 9.562 0.6299 0.7889 -0.0405 10052TIP3 H186730 0.492 9.119 9.468 -1.5118 -1.2897 -0.4974 10052TIP3 H286731 0.503 9.005 9.567 -2.8462 0.4268 1.7084 10053TIP3 OH286732 5.896 9.267 2.713 -0.3784 -0.2377 -0.1386 10053TIP3 H186733 5.886 9.253 2.807 -0.1556 -0.4237 -0.1430 10053TIP3 H286734 5.976 9.319 2.704 -1.7656 2.0825 -0.0332 10054TIP3 OH286735 4.113 0.177 11.876 -0.4418 -0.8026 -0.4348 10054TIP3 H186736 4.074 0.101 11.919 -0.0504 -0.9022 -0.2477 10054TIP3 H286737 4.111 0.246 11.942 1.1365 -1.2559 0.1405 10055TIP3 OH286738 11.506 9.195 10.104 -0.2338 -0.6113 0.9998 10055TIP3 H186739 11.519 9.288 10.119 -0.3528 -0.5387 0.6609 10055TIP3 H286740 11.422 9.175 10.147 -1.0956 -0.1856 -0.4103 10056TIP3 OH286741 9.339 5.325 9.284 0.1993 0.1712 -0.3734 10056TIP3 H186742 9.326 5.262 9.214 0.1113 0.4407 -0.6037 10056TIP3 H286743 9.294 5.287 9.359 -0.1907 0.1411 -0.6166 10057TIP3 OH286744 10.080 3.294 11.498 0.6154 -0.0075 -0.3198 10057TIP3 H186745 10.117 3.342 11.573 0.7833 0.0969 -0.4698 10057TIP3 H286746 10.034 3.360 11.448 0.4671 -0.0863 -0.2883 10058TIP3 OH286747 9.217 11.303 11.535 0.1313 0.4238 0.0702 10058TIP3 H186748 9.122 11.292 11.546 0.0187 1.4731 0.2871 10058TIP3 H286749 9.228 11.321 11.442 0.1190 0.3251 0.0493 10059TIP3 OH286750 10.514 8.277 11.154 0.6853 0.2488 -0.1791 10059TIP3 H186751 10.441 8.305 11.099 1.7456 -0.1675 -1.8711 10059TIP3 H286752 10.554 8.359 11.184 -0.0498 0.4780 0.1956 10060TIP3 OH286753 1.462 10.135 11.419 -0.7352 -0.6267 0.0333 10060TIP3 H186754 1.495 10.049 11.444 -0.5309 -0.5353 0.0825 10060TIP3 H286755 1.538 10.193 11.427 -0.6976 -0.5678 -0.6506 10061TIP3 OH286756 11.756 1.464 9.852 0.2008 -0.5686 -0.3979 10061TIP3 H186757 11.773 1.473 9.946 -0.1598 0.3085 -0.4050 10061TIP3 H286758 11.714 1.547 9.827 0.6663 -0.6202 -1.4179 10062TIP3 OH286759 5.179 2.410 3.583 -0.3902 -0.1761 -0.0249 10062TIP3 H186760 5.139 2.376 3.502 -1.6602 2.4079 -0.5966 10062TIP3 H286761 5.107 2.454 3.628 0.8262 0.4696 1.3547 10063TIP3 OH286762 0.335 6.139 12.046 0.4518 0.1169 -0.3714 10063TIP3 H186763 0.350 6.222 12.001 1.6975 0.3585 0.4312 10063TIP3 H286764 0.242 6.140 12.068 0.4973 1.4240 -0.1459 10064TIP3 OH286765 4.238 7.964 0.476 0.1482 0.6870 -0.4303 10064TIP3 H186766 4.204 7.990 0.391 -0.9240 0.3591 -0.1189 10064TIP3 H286767 4.298 8.035 0.501 -1.9944 2.4440 -0.0214 10065TIP3 OH286768 6.284 9.196 4.056 -0.0234 0.1378 -0.3215 10065TIP3 H186769 6.372 9.203 4.093 0.3527 0.0639 -1.1649 10065TIP3 H286770 6.227 9.233 4.123 0.5020 -0.9104 0.7523 10066TIP3 OH286771 7.947 3.789 0.754 0.0642 -0.4709 -0.2978 10066TIP3 H186772 8.018 3.844 0.721 -0.6192 0.7339 0.1399 10066TIP3 H286773 7.886 3.782 0.681 0.1113 -0.5751 -0.3272 10067TIP3 OH286774 2.701 7.119 11.004 0.0104 0.1520 0.1902 10067TIP3 H186775 2.628 7.074 11.047 -0.7867 0.2694 -0.9743 10067TIP3 H286776 2.668 7.207 10.986 0.6118 0.3631 0.0924 10068TIP3 OH286777 10.216 9.891 9.601 -0.2503 -0.4822 -0.4774 10068TIP3 H186778 10.301 9.854 9.574 1.2205 2.1393 0.1974 10068TIP3 H286779 10.180 9.927 9.520 0.2401 0.1297 -0.4310 10069TIP3 OH286780 9.539 5.516 9.285 0.8049 0.3657 -0.0742 10069TIP3 H186781 9.513 5.563 9.364 1.9365 -1.5934 1.5324 10069TIP3 H286782 9.473 5.448 9.274 1.4250 -0.2573 0.0050 10070TIP3 OH286783 5.185 11.712 0.947 0.0598 0.4770 0.3122 10070TIP3 H186784 5.275 11.732 0.924 0.0197 -0.1914 -0.4828 10070TIP3 H286785 5.149 11.794 0.979 0.8638 0.8163 0.3690 10071TIP3 OH286786 8.295 6.157 3.400 0.6651 -0.1683 -0.2778 10071TIP3 H186787 8.327 6.073 3.368 0.4225 -0.4290 0.1507 10071TIP3 H286788 8.244 6.192 3.327 -1.0733 -1.4084 0.2650 10072TIP3 OH286789 8.360 7.595 2.081 -0.2030 -0.2293 -0.3549 10072TIP3 H186790 8.375 7.517 2.135 -0.5694 -0.4215 -0.5278 10072TIP3 H286791 8.434 7.597 2.021 -0.3211 -0.5888 -0.5173 10073TIP3 OH286792 1.771 6.035 1.763 -0.1635 -0.2995 -0.4728 10073TIP3 H186793 1.774 6.093 1.687 0.7791 2.9366 1.8030 10073TIP3 H286794 1.698 6.069 1.815 0.1802 -1.4162 0.7852 10074TIP3 OH286795 7.096 4.668 0.520 0.2652 -0.6900 -0.5616 10074TIP3 H186796 7.153 4.742 0.542 -0.9472 -0.2072 1.1701 10074TIP3 H286797 7.014 4.686 0.567 -0.3325 -2.7499 -0.7083 10075TIP3 OH286798 1.892 8.067 3.172 0.3413 -0.3733 -0.4010 10075TIP3 H186799 1.816 8.088 3.118 -0.6271 0.4353 1.2334 10075TIP3 H286800 1.943 8.006 3.118 -1.3494 -0.7983 -1.5912 10076TIP3 OH286801 11.824 9.752 3.995 -0.5407 0.0464 0.1350 10076TIP3 H186802 11.735 9.726 4.021 -0.8890 0.6447 -0.4428 10076TIP3 H286803 11.842 9.701 3.916 -0.6001 0.3703 -0.0874 10077TIP3 OH286804 3.785 3.930 9.081 0.0415 0.2566 0.5425 10077TIP3 H186805 3.862 3.960 9.129 2.1274 -1.3241 -1.5944 10077TIP3 H286806 3.782 3.985 9.004 -0.7357 0.0307 0.4039 10078TIP3 OH286807 9.852 1.624 4.338 -0.4079 0.1309 0.1875 10078TIP3 H186808 9.825 1.706 4.379 1.5104 0.1423 1.5478 10078TIP3 H286809 9.885 1.650 4.253 1.7933 1.0789 1.2595 10079TIP3 OH286810 5.306 11.867 4.201 -0.5132 0.4026 -0.7538 10079TIP3 H186811 5.339 11.956 4.189 1.8646 -0.0931 1.1737 10079TIP3 H286812 5.369 11.811 4.155 0.7206 -0.5022 1.8363 10080TIP3 OH286813 9.541 10.776 3.346 -0.2513 0.1402 0.0677 10080TIP3 H186814 9.558 10.684 3.364 0.8394 0.3314 0.0965 10080TIP3 H286815 9.611 10.802 3.287 -0.5938 0.9337 -0.0028 10081TIP3 OH286816 4.129 8.473 9.401 0.2677 -0.5894 -0.1335 10081TIP3 H186817 4.041 8.472 9.365 0.0592 0.0411 0.3345 10081TIP3 H286818 4.162 8.561 9.382 0.4398 -0.5012 0.5187 10082TIP3 OH286819 1.259 2.012 8.813 0.7661 -0.2256 -0.3353 10082TIP3 H186820 1.170 2.045 8.800 0.5339 -1.1072 -1.1161 10082TIP3 H286821 1.265 1.992 8.906 0.9483 2.0367 0.2018 10083TIP3 OH286822 8.882 4.275 11.776 -0.4100 0.1493 -0.4061 10083TIP3 H186823 8.798 4.249 11.815 -0.1395 2.4379 1.9803 10083TIP3 H286824 8.900 4.208 11.710 -2.8496 -1.8441 0.8001 10084TIP3 OH286825 1.813 4.291 9.285 0.0510 1.0124 0.3866 10084TIP3 H186826 1.769 4.208 9.265 0.0297 1.1102 0.0241 10084TIP3 H286827 1.869 4.307 9.209 -0.9925 2.0479 -0.1963 10085TIP3 OH286828 10.219 5.423 2.293 -0.0888 0.0123 -0.0462 10085TIP3 H186829 10.247 5.469 2.214 0.4292 1.3583 0.8792 10085TIP3 H286830 10.208 5.492 2.358 0.4856 -1.1538 1.3358 10086TIP3 OH286831 2.047 2.643 12.334 0.4658 0.0146 -0.1048 10086TIP3 H186832 1.958 2.665 12.363 0.0661 -0.9372 -0.5630 10086TIP3 H286833 2.104 2.686 12.398 -0.2291 2.3570 -0.9638 10087TIP3 OH286834 5.883 1.621 3.760 0.1359 0.1315 0.3798 10087TIP3 H186835 5.920 1.607 3.847 -1.4395 -1.2072 0.8902 10087TIP3 H286836 5.935 1.564 3.703 -0.7216 -1.3145 0.9917 10088TIP3 OH286837 5.387 2.296 8.695 0.5009 0.0501 -0.0958 10088TIP3 H186838 5.469 2.345 8.704 1.4332 -0.6950 -3.2350 10088TIP3 H286839 5.397 2.222 8.754 2.4002 -0.3113 -0.7799 10089TIP3 OH286840 6.755 2.494 10.836 -0.1886 -0.6261 0.0009 10089TIP3 H186841 6.791 2.555 10.900 -2.6455 0.9194 0.0578 10089TIP3 H286842 6.782 2.408 10.867 1.4444 0.2714 1.2407 10090TIP3 OH286843 8.256 11.073 12.129 0.1358 -0.3811 0.3495 10090TIP3 H186844 8.333 11.083 12.186 -0.7566 0.2159 1.4949 10090TIP3 H286845 8.186 11.119 12.175 -0.8803 -0.7764 -0.7504 10091TIP3 OH286846 6.165 11.867 8.767 0.7152 0.3716 0.2800 10091TIP3 H186847 6.136 11.778 8.784 0.5186 0.4671 0.4611 10091TIP3 H286848 6.127 11.889 8.682 0.1366 0.5397 0.5750 10092TIP3 OH286849 6.256 2.090 5.238 0.2395 0.4401 0.3047 10092TIP3 H186850 6.306 2.056 5.164 -1.1628 0.5354 -0.7311 10092TIP3 H286851 6.228 2.013 5.286 0.5105 0.3388 0.2995 10093TIP3 OH286852 8.905 7.898 3.174 0.4560 -0.6850 0.0593 10093TIP3 H186853 8.902 7.979 3.123 -0.4397 -1.6208 -1.4571 10093TIP3 H286854 8.905 7.927 3.265 1.5667 1.0398 -0.4517 10094TIP3 OH286855 11.334 6.658 3.108 -0.0668 0.3439 -0.5132 10094TIP3 H186856 11.303 6.575 3.071 2.7960 0.2881 -3.1354 10094TIP3 H286857 11.379 6.632 3.189 -0.5668 -0.4251 -0.4692 10095TIP3 OH286858 11.089 11.241 3.181 -0.4105 -0.3543 0.0200 10095TIP3 H186859 11.162 11.237 3.243 -0.2573 1.0406 -0.0399 10095TIP3 H286860 11.083 11.152 3.145 1.3961 -0.4478 -0.1374 10096TIP3 OH286861 5.181 8.076 1.833 0.1080 0.1327 0.4237 10096TIP3 H186862 5.135 8.045 1.756 1.0863 0.4236 -0.3027 10096TIP3 H286863 5.170 8.007 1.898 -0.0765 -0.4663 -0.2393 10097TIP3 OH286864 8.008 8.791 4.143 -0.8846 -0.5230 -0.3277 10097TIP3 H186865 8.041 8.758 4.227 -1.7775 1.1873 0.7504 10097TIP3 H286866 8.000 8.713 4.088 0.2120 -1.6196 0.9918 10098TIP3 OH286867 4.200 1.144 9.844 0.0110 -0.5205 -0.1503 10098TIP3 H186868 4.244 1.227 9.862 0.3216 -1.0246 1.6564 10098TIP3 H286869 4.171 1.151 9.753 -0.0363 1.5821 -0.0253 10099TIP3 OH286870 6.352 7.703 0.130 0.2464 -0.3515 0.1266 10099TIP3 H186871 6.424 7.711 0.067 0.2579 -0.8454 0.0656 10099TIP3 H286872 6.300 7.782 0.118 1.4098 0.5664 0.9793 10100TIP3 OH286873 0.342 1.346 1.736 0.0802 0.2329 0.2366 10100TIP3 H186874 0.333 1.253 1.714 0.6014 0.6730 -2.0920 10100TIP3 H286875 0.374 1.346 1.826 -0.9894 -1.8084 0.6787 10101TIP3 OH286876 2.615 7.873 0.623 -0.3294 -0.2747 -0.2888 10101TIP3 H186877 2.678 7.830 0.680 0.4890 3.1023 1.5627 10101TIP3 H286878 2.659 7.878 0.538 -0.3262 -2.6104 -0.4940 10102TIP3 OH286879 10.421 0.895 2.048 -0.7180 0.4312 0.2026 10102TIP3 H186880 10.456 0.837 2.116 -0.3297 -0.9299 -1.0917 10102TIP3 H286881 10.449 0.854 1.966 -3.1796 0.6955 -0.8488 10103TIP3 OH286882 0.576 5.069 9.927 0.2758 -0.1772 -0.2084 10103TIP3 H186883 0.535 5.119 9.998 0.7997 1.8802 -1.2748 10103TIP3 H286884 0.566 5.125 9.850 0.3391 -2.0383 -1.6312 10104TIP3 OH286885 4.718 5.145 0.521 0.5849 -0.1165 -0.4835 10104TIP3 H186886 4.691 5.162 0.612 0.9589 -0.9958 -0.2003 10104TIP3 H286887 4.700 5.227 0.476 -1.5765 -0.2952 -0.0779 10105TIP3 OH286888 8.677 11.117 9.438 -1.0037 -0.3786 -0.0231 10105TIP3 H186889 8.604 11.171 9.406 -1.2951 -0.6453 0.1840 10105TIP3 H286890 8.677 11.040 9.381 -2.5102 -1.6053 1.5348 10106TIP3 OH286891 5.759 7.896 8.812 -0.0179 0.7528 0.1464 10106TIP3 H186892 5.727 7.966 8.756 -1.4785 0.4016 0.4957 10106TIP3 H286893 5.680 7.853 8.845 0.8225 -0.9353 0.1072 10107TIP3 OH286894 9.599 10.561 2.483 0.4699 -0.9445 -0.0282 10107TIP3 H186895 9.531 10.605 2.431 1.1635 0.8345 0.5084 10107TIP3 H286896 9.660 10.630 2.507 0.9650 -1.9839 1.9254 10108TIP3 OH286897 3.496 7.908 10.754 -0.0635 0.0440 -0.2600 10108TIP3 H186898 3.480 7.939 10.665 -0.4296 2.3753 0.5508 10108TIP3 H286899 3.586 7.934 10.773 -0.2702 0.3216 0.3501 10109TIP3 OH286900 5.378 1.539 3.270 -0.1799 -0.1071 0.4432 10109TIP3 H186901 5.466 1.502 3.261 -0.3860 -0.6176 0.4616 10109TIP3 H286902 5.340 1.529 3.182 -0.1679 0.2472 0.3979 10110TIP3 OH286903 5.950 6.309 11.236 0.2330 0.6358 -0.2859 10110TIP3 H186904 5.956 6.224 11.192 -0.3215 0.9305 -0.9514 10110TIP3 H286905 5.905 6.290 11.318 -3.2005 0.7771 -1.9776 10111TIP3 OH286906 9.250 8.277 12.155 0.2264 -0.3323 0.9784 10111TIP3 H186907 9.169 8.292 12.106 2.0177 -0.5747 -2.3171 10111TIP3 H286908 9.238 8.192 12.197 -0.1390 -2.0085 -2.1848 10112TIP3 OH286909 1.478 2.246 11.515 0.1991 1.0801 -0.2942 10112TIP3 H186910 1.472 2.291 11.431 -0.9208 0.7623 -0.3920 10112TIP3 H286911 1.435 2.305 11.577 -2.2197 -0.2594 -0.6088 10113TIP3 OH286912 9.231 9.141 11.951 0.0232 0.4086 0.0712 10113TIP3 H186913 9.175 9.071 11.917 -0.0736 0.8465 -0.6870 10113TIP3 H286914 9.273 9.178 11.873 1.9978 -0.4319 0.6884 10114TIP3 OH286915 10.601 2.816 4.169 -0.2839 -0.3441 -0.5292 10114TIP3 H186916 10.575 2.900 4.207 0.3591 -0.0459 -0.7327 10114TIP3 H286917 10.617 2.834 4.077 -2.2507 -1.1585 -1.0804 10115TIP3 OH286918 3.712 8.111 9.368 -0.2207 -0.2067 -0.1921 10115TIP3 H186919 3.646 8.176 9.344 -0.8405 -0.2003 1.3800 10115TIP3 H286920 3.780 8.120 9.302 -0.1588 2.2169 0.1071 10116TIP3 OH286921 6.467 0.619 11.289 0.1307 -0.1760 -0.9329 10116TIP3 H186922 6.451 0.567 11.211 1.5262 -1.0028 -0.7141 10116TIP3 H286923 6.442 0.708 11.265 -1.7856 -0.8332 -1.4943 10117TIP3 OH286924 10.587 6.357 1.205 0.2561 -0.8766 0.1115 10117TIP3 H186925 10.598 6.278 1.258 -0.0175 0.8098 2.9450 10117TIP3 H286926 10.671 6.403 1.213 -0.4522 0.3502 0.8416 10118TIP3 OH286927 4.391 1.543 3.751 0.4247 -0.4652 -0.5247 10118TIP3 H186928 4.340 1.607 3.700 -0.5605 0.0082 0.9693 10118TIP3 H286929 4.455 1.508 3.690 -0.0230 0.8506 -1.7924 10119TIP3 OH286930 1.429 7.212 0.253 -0.3003 0.5203 0.4015 10119TIP3 H186931 1.389 7.176 0.332 -0.5409 0.3002 0.1786 10119TIP3 H286932 1.487 7.281 0.285 -1.1771 1.1395 0.6950 10120TIP3 OH286933 0.950 7.517 3.533 0.0337 0.6730 -0.1941 10120TIP3 H186934 1.035 7.561 3.536 0.7874 -0.6096 -1.6101 10120TIP3 H286935 0.892 7.581 3.490 0.2939 1.4822 0.6187 10121TIP3 OH286936 9.131 2.772 3.635 -0.0229 0.1857 0.9721 10121TIP3 H186937 9.118 2.810 3.548 -0.2863 -2.0436 -0.0450 10121TIP3 H286938 9.121 2.846 3.696 -0.5916 1.6697 -0.8333 10122TIP3 OH286939 6.582 11.840 2.946 0.0882 -0.6161 0.5367 10122TIP3 H186940 6.548 11.797 2.867 -1.0573 -0.1476 0.7604 10122TIP3 H286941 6.511 11.896 2.975 0.8587 -0.0459 1.3642 10123TIP3 OH286942 3.702 2.067 12.433 -0.0161 -0.5286 0.0918 10123TIP3 H186943 3.642 2.115 12.375 -1.2593 2.3568 3.3843 10123TIP3 H286944 3.645 2.021 12.495 1.0295 0.9148 2.2664 10124TIP3 OH286945 6.733 1.648 2.121 0.2180 0.0534 0.0177 10124TIP3 H186946 6.668 1.717 2.136 0.3004 -0.0344 0.8128 10124TIP3 H286947 6.737 1.600 2.204 1.0558 -0.1494 -0.1274 10125TIP3 OH286948 7.854 11.457 0.579 0.3455 -0.8988 -0.4327 10125TIP3 H186949 7.870 11.547 0.607 -0.7766 -0.7682 -0.1535 10125TIP3 H286950 7.923 11.406 0.622 0.2863 -0.3237 0.3785 10126TIP3 OH286951 1.350 8.475 3.366 -0.2227 0.8898 -0.8492 10126TIP3 H186952 1.427 8.444 3.318 -0.9363 -0.0579 -1.4253 10126TIP3 H286953 1.321 8.552 3.318 -0.2889 0.5847 -1.3104 10127TIP3 OH286954 8.126 5.348 11.907 0.2455 0.1331 0.1823 10127TIP3 H186955 8.219 5.373 11.914 0.1994 -0.0615 1.7715 10127TIP3 H286956 8.088 5.417 11.853 1.7397 -1.0507 -2.6245 10128TIP3 OH286957 10.944 10.955 0.227 0.4564 0.7611 -0.6102 10128TIP3 H186958 10.886 10.959 0.151 -0.3423 1.9470 0.0212 10128TIP3 H286959 11.008 11.025 0.213 1.1342 0.0972 -0.8364 10129TIP3 OH286960 7.636 2.684 2.035 -0.4011 0.4887 0.2268 10129TIP3 H186961 7.622 2.614 2.098 0.5782 -2.2968 -2.4296 10129TIP3 H286962 7.730 2.701 2.037 -0.3154 0.1788 -0.6311 10130TIP3 OH286963 0.702 11.705 0.495 -0.3042 0.0745 0.0784 10130TIP3 H186964 0.781 11.653 0.481 -1.4164 -0.9095 -3.5184 10130TIP3 H286965 0.721 11.789 0.453 -0.1033 1.0643 2.0371 10131TIP3 OH286966 10.417 7.124 4.558 0.4450 0.3617 0.2109 10131TIP3 H186967 10.452 7.106 4.645 -0.6887 2.4616 1.1681 10131TIP3 H286968 10.417 7.039 4.514 -0.8271 -1.1779 2.9566 10132TIP3 OH286969 1.324 3.020 2.789 0.7614 0.1870 0.2513 10132TIP3 H186970 1.347 3.092 2.848 -0.5898 -0.1605 1.2589 10132TIP3 H286971 1.315 2.944 2.847 -1.4659 0.0177 -0.2202 10133TIP3 OH286972 9.148 7.244 9.778 -0.1898 0.3578 -0.4897 10133TIP3 H186973 9.099 7.161 9.781 0.2652 0.0260 -1.5246 10133TIP3 H286974 9.116 7.287 9.698 1.6147 -0.1623 -1.5541 10134TIP3 OH286975 8.890 7.493 3.866 -0.1999 0.4838 -0.5741 10134TIP3 H186976 8.865 7.420 3.922 -1.1686 1.0470 -0.2605 10134TIP3 H286977 8.840 7.481 3.785 -0.0442 0.5738 -0.6867 10135TIP3 OH286978 6.766 -0.013 2.593 -0.1786 -0.1686 0.5657 10135TIP3 H186979 6.841 0.046 2.592 -0.9155 0.8428 -1.0621 10135TIP3 H286980 6.690 0.046 2.595 -0.9283 -1.0723 -0.2132 10136TIP3 OH286981 5.657 0.348 11.944 0.4611 -0.1254 0.1035 10136TIP3 H186982 5.683 0.412 12.010 1.0228 -0.1766 -0.0634 10136TIP3 H286983 5.694 0.381 11.862 -1.1252 0.5010 -0.4075 10137TIP3 OH286984 2.898 3.886 12.692 0.1166 0.5937 -0.2623 10137TIP3 H186985 2.923 3.859 12.604 1.8597 1.1563 0.0275 10137TIP3 H286986 2.855 3.971 12.680 0.3700 0.6770 -0.5681 10138TIP3 OH286987 1.108 6.989 3.631 0.7597 -0.5152 0.2163 10138TIP3 H186988 1.057 6.912 3.604 0.2456 0.2663 -1.1572 10138TIP3 H286989 1.196 6.972 3.599 0.7813 -0.7567 0.3943 10139TIP3 OH286990 4.702 0.388 3.485 0.0210 0.6274 0.2999 10139TIP3 H186991 4.720 0.295 3.498 0.6498 0.9658 2.1157 10139TIP3 H286992 4.606 0.394 3.485 -0.0285 -0.0497 -0.1567 10140TIP3 OH286993 3.193 0.924 0.677 0.3779 0.6752 0.9360 10140TIP3 H186994 3.136 0.864 0.629 1.6695 -1.3152 1.7522 10140TIP3 H286995 3.134 0.970 0.736 -0.4575 -1.2077 1.6559 10141TIP3 OH286996 2.377 0.448 4.759 -0.6957 0.1038 0.0788 10141TIP3 H186997 2.318 0.510 4.716 -2.0232 -0.3030 1.2165 10141TIP3 H286998 2.328 0.365 4.760 0.7640 -0.8175 -0.8273 10142TIP3 OH286999 11.498 8.043 10.000 -0.6064 -0.0394 0.2094 10142TIP3 H187000 11.581 8.036 10.046 -0.7319 3.1962 1.1541 10142TIP3 H287001 11.433 8.010 10.062 -0.2109 -1.2693 -0.0044 10143TIP3 OH287002 9.267 7.160 4.347 0.4118 0.0943 -0.2028 10143TIP3 H187003 9.316 7.210 4.282 -0.7016 0.2351 -0.9549 10143TIP3 H287004 9.262 7.218 4.424 -1.1105 1.3183 -1.1580 10144TIP3 OH287005 7.272 3.006 3.431 -0.5247 -0.2814 -0.1011 10144TIP3 H187006 7.312 3.078 3.380 1.2535 -0.7291 0.5712 10144TIP3 H287007 7.318 2.928 3.401 -0.1065 -0.6782 1.4734 10145TIP3 OH287008 3.235 7.930 3.355 -0.4836 -0.3531 0.3302 10145TIP3 H187009 3.191 7.896 3.434 -1.2607 -0.2460 -0.0423 10145TIP3 H287010 3.172 7.992 3.318 0.2497 0.2700 0.1058 10146TIP3 OH287011 3.836 5.121 10.229 0.3076 0.0502 0.1464 10146TIP3 H187012 3.870 5.188 10.289 2.6915 -0.0030 -0.9962 10146TIP3 H287013 3.912 5.096 10.176 -0.9340 -2.2695 -0.6920 10147TIP3 OH287014 6.540 5.599 8.835 0.3526 0.3680 0.0211 10147TIP3 H187015 6.475 5.548 8.883 0.0242 1.0486 0.3036 10147TIP3 H287016 6.549 5.553 8.751 1.1681 -1.0148 0.8385 10148TIP3 OH287017 3.746 2.620 12.758 -0.5335 -0.0861 -0.3514 10148TIP3 H187018 3.799 2.540 12.762 -1.7666 -0.9281 -0.4351 10148TIP3 H287019 3.661 2.594 12.793 -0.7334 1.3949 0.3196 10149TIP3 OH287020 8.321 8.890 11.940 0.0300 0.3963 -0.3618 10149TIP3 H187021 8.327 8.921 11.850 -0.7998 -1.0482 -0.9600 10149TIP3 H287022 8.328 8.968 11.994 -1.2943 1.5332 -1.7423 10150TIP3 OH287023 10.058 9.900 2.740 0.0062 -0.6496 0.3671 10150TIP3 H187024 10.038 9.886 2.832 -1.1087 2.7688 0.7508 10150TIP3 H287025 9.983 9.948 2.705 1.4811 0.3374 -1.6849 10151TIP3 OH287026 10.042 6.536 2.590 1.6103 -0.1971 -0.3508 10151TIP3 H187027 10.063 6.614 2.538 1.2624 -0.2885 -0.6355 10151TIP3 H287028 10.124 6.514 2.634 2.3273 -0.9324 -1.9503 10152TIP3 OH287029 3.087 5.661 10.460 -0.1918 0.0279 -0.3487 10152TIP3 H187030 3.113 5.654 10.551 -1.1888 -1.3385 -0.1387 10152TIP3 H287031 2.994 5.687 10.463 -0.1419 0.3019 -0.9749 10153TIP3 OH287032 3.476 4.278 2.429 -0.4275 0.4605 0.6687 10153TIP3 H187033 3.388 4.250 2.403 0.0201 0.4028 -0.9274 10153TIP3 H287034 3.506 4.330 2.354 1.9641 -1.8605 -0.1253 10154TIP3 OH287035 0.109 5.932 11.548 -0.6101 -0.0236 0.0050 10154TIP3 H187036 0.089 5.965 11.636 -0.0175 -0.3692 0.2680 10154TIP3 H287037 0.096 5.838 11.554 -2.3196 0.1144 -0.7572 10155TIP3 OH287038 1.313 9.727 11.667 -0.5608 0.0589 -0.3558 10155TIP3 H187039 1.318 9.711 11.573 1.5587 0.1987 -0.3304 10155TIP3 H287040 1.397 9.693 11.701 -1.0326 0.5492 1.3883 10156TIP3 OH287041 10.518 2.546 2.629 0.0271 0.0241 -0.1337 10156TIP3 H187042 10.456 2.528 2.699 -0.8903 0.0063 -0.9254 10156TIP3 H287043 10.589 2.595 2.671 -0.2539 -0.4355 0.8937 10157TIP3 OH287044 2.669 9.887 5.428 -0.3577 -0.4254 -0.1822 10157TIP3 H187045 2.593 9.829 5.421 0.3454 -1.1552 -2.3954 10157TIP3 H287046 2.733 9.851 5.367 1.0519 1.2965 0.2003 10158TIP3 OH287047 0.421 1.796 1.430 -0.1738 0.2658 0.2113 10158TIP3 H187048 0.417 1.747 1.512 0.3888 1.6333 1.0965 10158TIP3 H287049 0.506 1.841 1.433 -0.0649 0.2036 -1.2123 10159TIP3 OH287050 6.592 10.950 10.349 0.5453 0.4533 0.4324 10159TIP3 H187051 6.501 10.965 10.375 0.3836 0.0975 0.0837 10159TIP3 H287052 6.622 11.034 10.314 0.3824 0.5952 0.6325 10160TIP3 OH287053 1.682 10.833 3.817 -0.2262 0.7438 0.1532 10160TIP3 H187054 1.647 10.767 3.878 0.4028 0.1829 -0.0839 10160TIP3 H287055 1.721 10.899 3.874 0.4604 0.1660 0.3724 10161TIP3 OH287056 11.110 7.938 9.533 -0.2747 -0.3118 0.4421 10161TIP3 H187057 11.205 7.932 9.527 -0.1755 -1.1547 2.2526 10161TIP3 H287058 11.078 7.852 9.504 -0.4926 -0.0883 0.0016 10162TIP3 OH287059 0.490 8.616 0.293 0.3361 -0.8709 -0.1915 10162TIP3 H187060 0.414 8.581 0.247 0.8849 -0.8640 -1.1259 10162TIP3 H287061 0.463 8.702 0.325 0.6606 0.1578 -2.5266 10163TIP3 OH287062 10.757 8.461 1.413 0.2092 0.1957 -0.1572 10163TIP3 H187063 10.715 8.386 1.456 -1.7785 0.6374 -1.2048 10163TIP3 H287064 10.764 8.435 1.321 0.9158 0.7277 -0.2666 10164TIP3 OH287065 2.372 11.384 0.301 -0.9882 0.0276 0.2704 10164TIP3 H187066 2.422 11.465 0.290 1.9815 -1.6604 0.3556 10164TIP3 H287067 2.328 11.372 0.217 -0.2178 0.9398 -0.2958 10165TIP3 OH287068 5.387 7.691 10.672 -0.3399 0.5154 -0.2096 10165TIP3 H187069 5.452 7.753 10.638 -1.4990 2.2782 0.6413 10165TIP3 H287070 5.436 7.636 10.734 0.7255 0.5069 -1.0345 10166TIP3 OH287071 4.197 3.254 1.047 -0.1978 0.9432 0.2010 10166TIP3 H187072 4.291 3.264 1.054 -0.0534 -0.2222 0.1071 10166TIP3 H287073 4.185 3.178 0.990 -1.2059 1.6886 -0.6347 10167TIP3 OH287074 11.864 11.598 0.771 -0.4328 0.5508 0.1895 10167TIP3 H187075 11.784 11.560 0.735 0.2725 -0.6880 -0.1287 10167TIP3 H287076 11.886 11.669 0.710 -0.6318 0.1083 -0.4072 10168TIP3 OH287077 10.176 2.866 8.211 0.0631 -0.3594 0.3235 10168TIP3 H187078 10.205 2.957 8.213 -1.9983 0.3777 -0.3626 10168TIP3 H287079 10.253 2.815 8.237 0.7777 1.6727 2.5985 10169TIP3 OH287080 9.652 8.223 0.691 0.8143 0.0996 -0.0636 10169TIP3 H187081 9.614 8.234 0.778 -0.8803 -0.5483 -0.6812 10169TIP3 H287082 9.731 8.277 0.693 -0.1185 1.5251 1.3043 10170TIP3 OH287083 11.753 1.912 8.084 -0.4537 -0.6382 -0.4834 10170TIP3 H187084 11.761 2.007 8.095 -2.6631 -0.3843 -0.5100 10170TIP3 H287085 11.823 1.876 8.137 0.2389 1.0068 -0.2068 10171TIP3 OH287086 9.992 9.632 11.080 -0.5311 -0.0079 -0.0109 10171TIP3 H187087 9.981 9.561 11.143 0.4660 -0.8830 -0.7696 10171TIP3 H287088 10.009 9.587 10.997 0.9436 1.1189 -0.3523 10172TIP3 OH287089 2.949 7.205 10.269 0.2135 0.1374 0.4077 10172TIP3 H187090 2.906 7.277 10.224 -0.4950 -1.0360 -0.8700 10172TIP3 H287091 2.917 7.210 10.359 -0.1518 1.1374 0.2358 10173TIP3 OH287092 3.281 4.632 8.621 0.0629 -0.2363 0.1404 10173TIP3 H187093 3.227 4.703 8.587 0.8539 -0.8191 -2.5769 10173TIP3 H287094 3.247 4.615 8.709 -0.6761 2.9021 0.5734 10174TIP3 OH287095 10.579 8.970 12.005 -0.3461 -0.1938 0.3761 10174TIP3 H187096 10.539 8.977 11.918 0.2098 -1.9545 -0.0736 10174TIP3 H287097 10.526 9.028 12.061 -0.7217 0.9580 -1.1130 10175TIP3 OH287098 1.383 7.700 12.863 0.0785 -0.2268 0.0615 10175TIP3 H187099 1.459 7.743 12.824 -0.8198 1.2005 -0.1935 10175TIP3 H287100 1.344 7.768 12.919 -1.1986 -0.8182 -0.0822 10176TIP3 OH287101 10.766 4.660 11.182 0.0767 0.0239 -0.6629 10176TIP3 H187102 10.688 4.671 11.236 -0.7258 -1.3426 -1.4837 10176TIP3 H287103 10.829 4.617 11.240 -0.8010 -1.4931 -0.7549 10177TIP3 OH287104 2.280 9.404 10.945 0.4017 -0.1473 0.0047 10177TIP3 H187105 2.215 9.458 10.990 -0.4575 -0.7795 -0.4463 10177TIP3 H287106 2.321 9.352 11.014 -0.3854 -0.5772 0.1483 10178TIP3 OH287107 7.987 10.634 3.333 0.5860 -0.7475 -0.0548 10178TIP3 H187108 8.013 10.695 3.263 0.1261 -2.6735 -2.0229 10178TIP3 H287109 7.892 10.639 3.335 0.6246 -0.1166 1.0560 10179TIP3 OH287110 11.422 8.817 11.312 -0.2707 0.1330 -0.1950 10179TIP3 H187111 11.512 8.798 11.286 -0.4931 -0.1005 -0.7964 10179TIP3 H287112 11.371 8.808 11.232 -0.6968 1.1984 -0.0539 10180TIP3 OH287113 10.351 8.075 3.501 0.4686 -0.1678 0.2022 10180TIP3 H187114 10.305 8.094 3.583 0.1079 -0.6464 0.1150 10180TIP3 H287115 10.347 7.980 3.493 1.3395 -0.1984 0.1103 10181TIP3 OH287116 6.953 7.560 3.847 -0.0158 0.0381 -0.5510 10181TIP3 H187117 6.907 7.532 3.768 -1.7363 -1.0603 0.7866 10181TIP3 H287118 7.037 7.513 3.843 -0.7930 -1.3791 -0.8838 10182TIP3 OH287119 10.779 11.245 9.398 -0.2202 -0.1729 -0.2240 10182TIP3 H187120 10.734 11.237 9.482 1.1438 -0.8391 0.4751 10182TIP3 H287121 10.783 11.155 9.364 0.5365 -0.1179 -0.2888 10183TIP3 OH287122 1.891 7.920 9.763 0.4224 -0.0449 -0.8402 10183TIP3 H187123 1.970 7.937 9.711 0.1606 -0.3074 -1.3374 10183TIP3 H287124 1.820 7.956 9.710 0.0728 -0.9292 -0.9919 10184TIP3 OH287125 0.470 6.770 11.964 0.0718 -0.1821 -0.4550 10184TIP3 H187126 0.550 6.719 11.969 0.2207 0.1053 0.1935 10184TIP3 H287127 0.410 6.715 11.913 0.9332 -0.0408 -1.6823 10185TIP3 OH287128 9.443 7.200 8.318 0.1591 -0.0041 -0.2772 10185TIP3 H187129 9.463 7.192 8.225 -0.0848 1.8799 -0.5282 10185TIP3 H287130 9.527 7.185 8.362 0.5038 0.1344 -0.8726 10186TIP3 OH287131 6.838 7.050 1.173 -0.5328 0.3408 -0.3772 10186TIP3 H187132 6.890 7.130 1.181 0.4800 -0.4504 3.3582 10186TIP3 H287133 6.890 6.993 1.116 -0.0872 1.5027 -1.1508 10187TIP3 OH287134 3.945 6.271 8.650 -0.0097 0.8673 -0.0788 10187TIP3 H187135 3.925 6.306 8.563 -1.5774 0.3442 0.0489 10187TIP3 H287136 4.038 6.249 8.645 -0.0885 0.7359 -1.6675 10188TIP3 OH287137 11.248 11.218 8.204 -0.1105 -0.4044 -0.5826 10188TIP3 H187138 11.180 11.248 8.143 -0.9374 0.0087 0.5023 10188TIP3 H287139 11.223 11.127 8.224 -1.2153 0.1826 0.9116 10189TIP3 OH287140 4.405 6.294 2.422 -0.0096 -0.3891 0.1358 10189TIP3 H187141 4.392 6.349 2.499 -2.7793 -0.6986 -0.0145 10189TIP3 H287142 4.418 6.206 2.458 0.6861 -0.2361 0.2748 10190TIP3 OH287143 0.174 11.708 12.350 -0.0814 -0.0261 0.6870 10190TIP3 H187144 0.113 11.780 12.334 -0.1170 -0.0215 0.8426 10190TIP3 H287145 0.124 11.629 12.335 -0.7509 -0.0841 2.9272 10191TIP3 OH287146 6.023 9.216 8.563 -0.1877 -0.0270 -0.7617 10191TIP3 H187147 6.022 9.254 8.476 1.2177 -0.7313 -1.1197 10191TIP3 H287148 6.089 9.146 8.558 -1.5070 -1.4118 0.3111 10192TIP3 OH287149 10.760 8.979 7.755 0.3174 -0.6716 -0.1984 10192TIP3 H187150 10.706 8.901 7.743 1.0640 -0.8716 -2.9128 10192TIP3 H287151 10.837 8.947 7.803 -0.2669 -1.1440 0.4568 10193TIP3 OH287152 8.737 3.563 9.829 -0.4264 0.0622 0.1886 10193TIP3 H187153 8.647 3.582 9.801 -0.4639 -1.1620 -0.6152 10193TIP3 H287154 8.767 3.496 9.768 0.3068 -1.0798 1.7331 10194TIP3 OH287155 9.495 4.873 4.549 0.0762 0.0593 -0.3746 10194TIP3 H187156 9.500 4.808 4.619 -0.2384 0.5377 0.1056 10194TIP3 H287157 9.451 4.948 4.590 2.1513 1.3356 -0.3073 10195TIP3 OH287158 10.569 1.383 4.225 0.3939 0.1879 -0.1665 10195TIP3 H187159 10.616 1.307 4.190 0.4130 0.2908 -0.3667 10195TIP3 H287160 10.510 1.346 4.291 -0.0263 -0.0817 -0.6790 10196TIP3 OH287161 11.411 0.857 11.492 -0.1040 0.3298 -0.2050 10196TIP3 H187162 11.478 0.820 11.435 -0.4630 0.0232 -0.4362 10196TIP3 H287163 11.339 0.794 11.489 -1.3526 1.7051 -1.8273 10197TIP3 OH287164 6.718 8.483 2.233 0.1906 -0.3935 -0.3630 10197TIP3 H187165 6.671 8.501 2.315 -0.8572 -1.2297 -0.7529 10197TIP3 H287166 6.804 8.454 2.261 -0.4834 -1.6450 0.5009 10198TIP3 OH287167 8.223 10.739 10.635 0.5014 -0.0203 -0.7329 10198TIP3 H187168 8.311 10.714 10.606 0.4137 0.7339 -1.7202 10198TIP3 H287169 8.170 10.661 10.620 0.6692 0.0347 -1.7472 10199TIP3 OH287170 2.821 4.168 2.985 -0.6320 0.1195 -0.5057 10199TIP3 H187171 2.764 4.094 3.007 -1.5280 0.9846 0.1533 10199TIP3 H287172 2.892 4.164 3.050 -0.7935 -0.0258 -0.3379 10200TIP3 OH287173 0.692 1.379 1.658 0.0785 -0.0065 0.1246 10200TIP3 H187174 0.606 1.339 1.674 0.3913 -0.0023 1.9327 10200TIP3 H287175 0.732 1.323 1.591 -0.5775 -1.1013 0.6264 10201TIP3 OH287176 4.030 7.197 9.318 0.3915 -0.1013 0.1612 10201TIP3 H187177 3.973 7.240 9.382 0.3231 1.7643 -1.0760 10201TIP3 H287178 4.118 7.204 9.356 0.0608 -1.2361 1.1732 10202TIP3 OH287179 11.542 9.501 11.700 0.2810 0.2893 0.2409 10202TIP3 H187180 11.565 9.583 11.743 1.3984 -1.2514 2.8238 10202TIP3 H287181 11.612 9.440 11.725 -1.6915 -2.0702 0.4281 10203TIP3 OH287182 10.078 9.500 3.968 -0.1653 -0.0603 0.2968 10203TIP3 H187183 10.129 9.493 3.887 -0.7038 1.7442 -0.2492 10203TIP3 H287184 10.009 9.563 3.947 -0.1641 0.6550 2.2381 10204TIP3 OH287185 1.200 5.882 0.077 -0.1241 -0.4733 0.0353 10204TIP3 H187186 1.129 5.817 0.073 -0.9390 0.3822 0.1296 10204TIP3 H287187 1.245 5.864 0.159 0.1827 -1.4416 -0.3334 10205TIP3 OH287188 6.862 5.722 0.398 0.2739 0.1218 -0.4231 10205TIP3 H187189 6.767 5.715 0.386 0.3459 0.5108 -1.3544 10205TIP3 H287190 6.876 5.710 0.492 -0.8803 1.9116 0.0225 10206TIP3 OH287191 6.771 10.266 12.498 0.4980 0.4155 0.2644 10206TIP3 H187192 6.857 10.224 12.494 -0.2135 -1.0790 -0.2249 10206TIP3 H287193 6.721 10.212 12.559 -0.3782 0.7018 -0.1799 10207TIP3 OH287194 8.364 2.756 3.287 0.5653 -0.0278 0.7309 10207TIP3 H187195 8.342 2.722 3.200 0.0627 1.2855 0.3206 10207TIP3 H287196 8.310 2.705 3.347 -0.5336 0.3484 0.0868 10208TIP3 OH287197 3.224 3.527 4.366 -0.5278 0.2020 -0.5992 10208TIP3 H187198 3.274 3.609 4.364 2.8181 -1.5732 0.8732 10208TIP3 H287199 3.182 3.522 4.280 -0.0489 2.9443 -1.0980 10209TIP3 OH287200 9.034 2.137 2.675 -0.3585 0.0794 -0.0100 10209TIP3 H187201 9.060 2.066 2.616 -0.6026 -2.0920 2.3512 10209TIP3 H287202 8.938 2.130 2.678 -0.3490 0.2042 0.5905 10210TIP3 OH287203 9.090 8.333 0.853 0.0118 -0.1888 -0.3027 10210TIP3 H187204 9.118 8.418 0.819 -1.0054 0.0467 -0.5877 10210TIP3 H287205 9.154 8.312 0.922 -0.7030 1.6329 0.9888 10211TIP3 OH287206 6.219 10.000 9.288 -0.0918 -0.3698 0.0227 10211TIP3 H187207 6.134 10.039 9.312 0.8064 2.0315 -0.4008 10211TIP3 H287208 6.277 10.026 9.360 0.1276 -2.9372 0.8836 10212TIP3 OH287209 11.820 2.733 12.251 0.0703 -0.1670 -0.3033 10212TIP3 H187210 11.731 2.737 12.215 -0.6453 0.1430 1.3950 10212TIP3 H287211 11.843 2.825 12.266 0.1847 -0.3075 0.3894 10213TIP3 OH287212 1.612 11.458 0.963 0.6670 -0.1189 0.5008 10213TIP3 H187213 1.525 11.448 1.002 0.5501 -0.5315 0.1362 10213TIP3 H287214 1.671 11.459 1.038 0.3308 0.3759 0.7636 10214TIP3 OH287215 9.261 1.836 0.285 -0.2174 0.0732 0.4450 10214TIP3 H187216 9.346 1.879 0.281 -0.2832 0.1250 -0.8136 10214TIP3 H287217 9.199 1.906 0.308 0.4201 -0.5488 4.9968 10215TIP3 OH287218 10.926 3.915 2.057 -0.4752 0.0869 -0.7802 10215TIP3 H187219 11.018 3.912 2.032 0.4476 -1.7638 2.3135 10215TIP3 H287220 10.917 3.998 2.104 -0.0951 -0.2212 -0.1585 10216TIP3 OH287221 0.999 2.211 1.247 0.3791 -0.2832 -0.0476 10216TIP3 H187222 0.969 2.241 1.161 0.1467 1.2138 0.5276 10216TIP3 H287223 1.092 2.229 1.248 0.3337 -0.0511 0.1088 10217TIP3 OH287224 6.161 1.565 11.320 -0.1419 -0.4919 0.6502 10217TIP3 H187225 6.149 1.644 11.266 0.9878 0.1831 1.3441 10217TIP3 H287226 6.189 1.498 11.258 0.1422 0.0011 0.2365 10218TIP3 OH287227 6.995 1.745 8.698 0.9965 -0.1760 0.3853 10218TIP3 H187228 7.043 1.818 8.736 0.2726 0.9887 -0.8430 10218TIP3 H287229 7.020 1.744 8.606 -0.0182 -0.6272 0.0911 10219TIP3 OH287230 6.117 2.545 9.671 -0.2384 0.4665 0.1062 10219TIP3 H187231 6.139 2.636 9.650 0.2173 0.6003 1.1137 10219TIP3 H287232 6.187 2.517 9.730 -1.0071 -0.1723 0.7203 10220TIP3 OH287233 0.158 6.307 9.602 0.0110 -0.3960 -0.3844 10220TIP3 H187234 0.105 6.262 9.668 -2.9113 1.6537 -1.1390 10220TIP3 H287235 0.167 6.243 9.531 -2.9939 -0.3891 -0.9140 10221TIP3 OH287236 10.829 5.637 3.082 -0.3008 0.1675 0.1874 10221TIP3 H187237 10.773 5.564 3.056 1.3538 -1.0370 -0.1110 10221TIP3 H287238 10.867 5.610 3.165 0.4164 0.6405 0.0176 10222TIP3 OH287239 9.884 4.247 10.067 -0.1195 -0.4009 -0.2242 10222TIP3 H187240 9.969 4.233 10.109 -0.0372 -0.6715 -0.4783 10222TIP3 H287241 9.840 4.312 10.123 -0.3190 -1.3084 0.7156 10223TIP3 OH287242 11.526 6.038 2.408 -0.3968 0.2518 0.3759 10223TIP3 H187243 11.585 6.104 2.373 0.0079 -0.2560 0.0958 10223TIP3 H287244 11.552 6.028 2.500 -0.9192 0.9852 0.6097 10224TIP3 OH287245 7.925 7.095 8.897 0.0592 0.3321 0.1553 10224TIP3 H187246 7.855 7.160 8.892 1.2268 1.5509 -0.9129 10224TIP3 H287247 7.987 7.131 8.960 0.5679 0.1092 -0.2104 10225TIP3 OH287248 3.940 10.927 1.032 0.0369 -0.5248 -0.5651 10225TIP3 H187249 3.869 10.863 1.039 2.1513 -2.9944 -0.3080 10225TIP3 H287250 3.911 10.987 0.964 -2.1680 -1.6121 -0.6655 10226TIP3 OH287251 5.273 9.055 10.079 -0.2216 0.1088 -0.1576 10226TIP3 H187252 5.322 9.133 10.052 0.6689 -1.0563 -2.0733 10226TIP3 H287253 5.281 9.054 10.174 4.2807 -0.4728 -0.3648 10227TIP3 OH287254 3.259 11.459 12.433 0.2283 0.4038 -0.3999 10227TIP3 H187255 3.217 11.373 12.435 -0.2452 0.6482 0.6669 10227TIP3 H287256 3.347 11.444 12.467 0.3612 0.2390 -0.8063 10228TIP3 OH287257 7.284 7.318 3.231 -0.2027 -0.4683 0.4862 10228TIP3 H187258 7.283 7.393 3.290 2.4098 0.7107 -0.7785 10228TIP3 H287259 7.221 7.256 3.268 -1.6424 1.8856 2.1763 10229TIP3 OH287260 6.754 0.249 2.126 -0.2243 0.0899 0.1497 10229TIP3 H187261 6.703 0.317 2.171 0.7725 1.1805 -0.3026 10229TIP3 H287262 6.768 0.284 2.038 0.2568 -0.7320 -0.1133 10230TIP3 OH287263 2.812 11.705 11.308 -0.1094 0.4494 0.0646 10230TIP3 H187264 2.827 11.611 11.298 -0.9888 0.0913 1.7203 10230TIP3 H287265 2.722 11.718 11.277 0.4452 1.0053 -1.4011 10231TIP3 OH287266 11.561 4.725 10.845 -0.2772 -0.2392 0.1158 10231TIP3 H187267 11.578 4.817 10.863 -0.3532 0.3974 -2.5374 10231TIP3 H287268 11.632 4.699 10.785 -0.7244 -1.6511 0.1648 10232TIP3 OH287269 7.227 9.009 2.369 0.5743 -0.0219 -0.0235 10232TIP3 H187270 7.200 9.071 2.437 0.3433 -1.1058 0.9064 10232TIP3 H287271 7.257 9.064 2.297 -1.5527 1.2166 -0.0456 10233TIP3 OH287272 9.128 6.155 10.472 0.0468 0.1567 -0.2988 10233TIP3 H187273 9.081 6.199 10.401 -0.7197 -0.5064 -0.2092 10233TIP3 H287274 9.184 6.223 10.508 1.1549 0.2977 -2.1165 10234TIP3 OH287275 10.476 9.761 4.060 0.8483 0.3115 0.3088 10234TIP3 H187276 10.561 9.785 4.095 0.8558 -0.8869 1.2052 10234TIP3 H287277 10.475 9.665 4.062 0.1222 0.2440 -1.2824 10235TIP3 OH287278 1.772 1.084 0.676 0.3699 -0.1906 0.3595 10235TIP3 H187279 1.739 1.168 0.707 1.5959 0.7432 -0.7524 10235TIP3 H287280 1.694 1.030 0.663 -0.3370 0.1968 2.5838 10236TIP3 OH287281 2.945 8.757 11.676 0.2119 0.2444 0.5576 10236TIP3 H187282 2.938 8.742 11.582 2.3810 1.6524 0.1018 10236TIP3 H287283 3.024 8.709 11.702 -0.4140 -0.2074 1.6919 10237TIP3 OH287284 5.447 1.089 0.123 0.2581 0.6034 -0.1269 10237TIP3 H187285 5.489 1.131 0.048 3.2663 -0.8090 0.5819 10237TIP3 H287286 5.509 1.102 0.196 0.3078 -2.8790 0.6630 10238TIP3 OH287287 1.370 6.120 11.386 0.3827 -0.3213 -0.2652 10238TIP3 H187288 1.328 6.200 11.355 -0.7269 -1.0398 -0.6418 10238TIP3 H287289 1.299 6.068 11.425 1.4218 -0.1978 1.9799 10239TIP3 OH287290 6.479 5.845 12.234 -0.3486 -0.0898 -0.8191 10239TIP3 H187291 6.387 5.841 12.260 -0.3885 -1.7320 -1.1157 10239TIP3 H287292 6.519 5.906 12.296 -1.2190 -0.9333 0.6285 10240TIP3 OH287293 2.236 2.342 12.426 -0.3960 -0.0664 0.0637 10240TIP3 H187294 2.304 2.347 12.360 -0.3696 -2.7928 -0.2504 10240TIP3 H287295 2.274 2.287 12.495 -1.2330 0.8495 1.3038 10241TIP3 OH287296 6.723 4.179 10.686 0.0702 0.4986 -0.0110 10241TIP3 H187297 6.706 4.088 10.708 -0.3617 -0.0930 -2.4319 10241TIP3 H287298 6.811 4.197 10.721 0.2712 -0.9285 0.2552 10242TIP3 OH287299 10.974 6.030 11.255 0.3187 0.7725 -0.2213 10242TIP3 H187300 10.912 6.102 11.263 0.8516 1.2002 0.1545 10242TIP3 H287301 10.976 6.009 11.162 -2.8289 -1.4367 0.0578 10243TIP3 OH287302 9.806 5.599 0.112 -0.4083 0.1788 -0.4159 10243TIP3 H187303 9.732 5.625 0.167 -0.6150 -0.0760 -0.5758 10243TIP3 H287304 9.869 5.561 0.174 -0.4208 0.3647 -0.2863 10244TIP3 OH287305 3.552 2.220 1.408 0.2383 -0.2696 0.3328 10244TIP3 H187306 3.460 2.202 1.386 0.2700 -2.8575 1.9309 10244TIP3 H287307 3.548 2.281 1.481 -0.1324 0.6538 -0.4370 10245TIP3 OH287308 4.684 5.345 3.051 0.7271 -0.4251 0.1671 10245TIP3 H187309 4.657 5.358 2.960 -2.1033 -1.1858 0.8258 10245TIP3 H287310 4.668 5.429 3.094 -0.8230 -0.8922 0.5698 10246TIP3 OH287311 4.730 0.659 0.241 0.1440 -0.1000 0.2587 10246TIP3 H187312 4.696 0.739 0.200 1.0212 -1.1325 -2.6611 10246TIP3 H287313 4.652 0.607 0.260 -0.3284 0.7392 0.6864 10247TIP3 OH287314 6.189 7.088 11.763 -0.3929 -0.4153 -0.1046 10247TIP3 H187315 6.263 7.133 11.804 -0.4060 -1.6268 1.3368 10247TIP3 H287316 6.122 7.156 11.755 -0.0306 0.1035 0.9878 10248TIP3 OH287317 11.748 4.860 12.140 -0.3992 0.3162 -0.4740 10248TIP3 H187318 11.796 4.922 12.194 1.2620 -1.2196 -0.1141 10248TIP3 H287319 11.791 4.863 12.054 1.0047 -1.6759 0.0869 10249TIP3 OH287320 5.510 9.513 1.437 0.0415 0.6994 -0.7189 10249TIP3 H187321 5.532 9.423 1.458 -1.4574 1.0767 3.2867 10249TIP3 H287322 5.425 9.508 1.393 -0.8259 0.1490 0.9327 10250TIP3 OH287323 8.401 4.338 1.089 0.1232 0.3646 -0.6210 10250TIP3 H187324 8.477 4.361 1.036 0.7030 0.1100 0.0883 10250TIP3 H287325 8.330 4.392 1.053 0.7769 1.0633 -0.8951 10251TIP3 OH287326 0.475 10.396 12.707 -0.1498 -0.2731 -0.2031 10251TIP3 H187327 0.398 10.340 12.710 -0.7130 0.5342 1.2472 10251TIP3 H287328 0.539 10.353 12.763 0.3208 -0.7032 -1.0424 10252TIP3 OH287329 8.887 4.208 2.717 -0.3587 0.2116 -0.2987 10252TIP3 H187330 8.980 4.225 2.732 -0.4931 0.8801 -0.2008 10252TIP3 H287331 8.841 4.270 2.773 -0.9157 -1.8519 1.7125 10253TIP3 OH287332 9.694 4.296 3.181 0.6622 0.2625 0.3043 10253TIP3 H187333 9.780 4.287 3.141 0.3303 -1.0366 -0.1728 10253TIP3 H287334 9.632 4.289 3.108 0.0897 -1.1051 0.8807 10254TIP3 OH287335 11.377 9.065 0.779 -0.1520 0.1310 0.5526 10254TIP3 H187336 11.329 8.983 0.786 -0.2589 0.1907 0.5167 10254TIP3 H287337 11.449 9.046 0.718 -0.3507 0.1472 0.3133 10255TIP3 OH287338 5.825 5.873 9.852 0.2549 -0.6916 -0.5147 10255TIP3 H187339 5.920 5.861 9.854 0.6702 1.9344 1.7074 10255TIP3 H287340 5.793 5.824 9.928 0.3387 1.1356 0.7625 10256TIP3 OH287341 11.189 0.094 9.499 -0.3361 -0.0208 0.1428 10256TIP3 H187342 11.154 0.082 9.587 -0.2458 1.5668 0.4285 10256TIP3 H287343 11.267 0.039 9.496 -1.7779 -2.1696 0.1246 10257TIP3 OH287344 1.692 4.383 9.812 0.2179 0.0387 -0.8709 10257TIP3 H187345 1.740 4.414 9.735 0.8243 0.0749 -0.4847 10257TIP3 H287346 1.629 4.320 9.777 0.1204 0.4514 -1.4626 10258TIP3 OH287347 0.248 10.013 10.382 0.3116 -0.7398 -0.2996 10258TIP3 H187348 0.187 9.971 10.443 -1.2943 1.9848 0.1769 10258TIP3 H287349 0.285 10.086 10.433 2.6462 -1.2381 -1.1646 10259TIP3 OH287350 8.299 4.088 1.239 -0.0857 0.0395 -0.2672 10259TIP3 H187351 8.374 4.030 1.253 0.1562 0.4402 0.0913 10259TIP3 H287352 8.337 4.174 1.225 -0.4592 0.1528 -0.6058 10260TIP3 OH287353 10.116 3.126 11.921 0.6668 0.4078 0.4852 10260TIP3 H187354 10.142 3.175 11.999 1.3221 -0.3737 0.7756 10260TIP3 H287355 10.173 3.159 11.852 -0.1842 1.3855 0.2235 10261TIP3 OH287356 7.274 3.085 9.287 -0.7312 -0.9545 -0.0236 10261TIP3 H187357 7.333 3.090 9.212 -1.9120 -0.8195 -0.9650 10261TIP3 H287358 7.320 3.133 9.356 0.9094 -2.0876 -0.2610 10262TIP3 OH287359 2.669 4.354 8.309 -0.3783 0.1841 0.4657 10262TIP3 H187360 2.762 4.349 8.332 -0.6185 0.3353 1.5341 10262TIP3 H287361 2.627 4.291 8.367 -0.6551 -1.9768 -1.9089 10263TIP3 OH287362 10.094 7.861 4.329 -0.1543 -0.5601 -0.1481 10263TIP3 H187363 10.133 7.775 4.344 0.0224 -0.2954 0.9833 10263TIP3 H287364 10.033 7.872 4.403 1.6974 1.3576 1.1959 10264TIP3 OH287365 1.190 4.893 3.004 -0.4334 0.0090 0.1434 10264TIP3 H187366 1.165 4.831 2.935 -0.1378 0.5986 -0.5070 10264TIP3 H287367 1.109 4.912 3.051 -0.6141 -0.4903 0.0360 10265TIP3 OH287368 0.204 6.235 3.313 -0.7408 0.1180 0.0760 10265TIP3 H187369 0.234 6.201 3.397 1.6261 0.5658 -0.5219 10265TIP3 H287370 0.121 6.278 3.333 -0.4753 -0.1941 2.0876 10266TIP3 OH287371 4.423 2.397 2.980 -0.0076 0.4535 -0.3174 10266TIP3 H187372 4.363 2.470 2.967 -0.0732 0.0744 -2.5831 10266TIP3 H287373 4.379 2.322 2.941 0.9297 -0.3515 0.1263 10267TIP3 OH287374 11.533 11.711 10.235 -0.3309 -0.1592 -0.5602 10267TIP3 H187375 11.463 11.772 10.212 -0.2838 0.9013 1.8384 10267TIP3 H287376 11.503 11.670 10.316 0.4247 -2.0975 -1.2009 10268TIP3 OH287377 5.541 2.523 12.445 1.0967 -0.3392 -0.6196 10268TIP3 H187378 5.528 2.536 12.539 0.1195 -0.1636 -0.7710 10268TIP3 H287379 5.518 2.607 12.406 2.2590 -0.1667 -0.9563 10269TIP3 OH287380 1.597 5.389 2.576 -0.2428 -0.4877 0.2179 10269TIP3 H187381 1.675 5.364 2.626 0.4698 3.6291 1.5531 10269TIP3 H287382 1.525 5.344 2.620 1.0185 -2.0312 0.8266 10270TIP3 OH287383 10.335 7.953 1.620 -0.4782 -0.1410 0.5456 10270TIP3 H187384 10.332 7.964 1.525 0.0390 -0.2347 0.5160 10270TIP3 H287385 10.424 7.977 1.644 -0.3834 -0.8396 0.9147 10271TIP3 OH287386 4.933 3.339 0.893 -0.0308 -0.2362 0.3510 10271TIP3 H187387 4.947 3.342 0.799 1.7354 1.7814 0.5964 10271TIP3 H287388 5.021 3.350 0.931 -1.0034 2.1126 2.1728 10272TIP3 OH287389 1.848 7.918 1.561 -0.2615 -0.1062 -0.4965 10272TIP3 H187390 1.882 7.830 1.547 2.3733 0.4022 1.7872 10272TIP3 H287391 1.778 7.907 1.625 -2.4223 -0.8118 -2.8244 10273TIP3 OH287392 1.726 5.571 11.769 -0.5683 0.2593 0.4478 10273TIP3 H187393 1.638 5.537 11.756 -0.0143 -1.5835 1.2492 10273TIP3 H287394 1.761 5.584 11.681 0.1012 -3.8252 -0.0774 10274TIP3 OH287395 1.521 8.139 2.709 0.3137 -0.5668 0.0187 10274TIP3 H187396 1.512 8.133 2.804 0.3881 -0.9764 0.0004 10274TIP3 H287397 1.434 8.162 2.678 0.3149 -0.3217 0.1941 10275TIP3 OH287398 8.889 2.708 11.941 0.5823 -0.4829 0.1910 10275TIP3 H187399 8.983 2.690 11.934 0.6788 -0.3161 0.9490 10275TIP3 H287400 8.861 2.658 12.018 0.0846 -0.3878 0.0732 10276TIP3 OH287401 6.743 0.440 9.556 -0.5522 -0.3986 -0.0608 10276TIP3 H187402 6.717 0.380 9.625 0.4425 -1.4380 -0.5656 10276TIP3 H287403 6.835 0.458 9.573 -0.7252 0.6545 -0.1685 10277TIP3 OH287404 2.291 11.772 10.342 0.1656 0.1064 0.7748 10277TIP3 H187405 2.304 11.757 10.249 0.1240 -3.5245 1.1833 10277TIP3 H287406 2.379 11.790 10.377 0.6502 -1.3608 0.3757 10278TIP3 OH287407 2.504 8.946 1.822 0.4998 0.0352 -0.1982 10278TIP3 H187408 2.439 9.001 1.866 0.5750 -0.6568 0.8134 10278TIP3 H287409 2.490 8.962 1.728 0.6201 1.8647 0.0619 10279TIP3 OH287410 0.479 4.996 12.707 -0.0232 0.3928 -0.3174 10279TIP3 H187411 0.409 5.024 12.648 -1.2250 -0.9811 0.3697 10279TIP3 H287412 0.433 4.968 12.787 1.3456 -0.1870 0.3080 10280TIP3 OH287413 6.277 7.229 1.495 0.1467 0.0394 -0.0901 10280TIP3 H187414 6.336 7.153 1.497 0.2760 0.1468 0.2648 10280TIP3 H287415 6.300 7.279 1.573 -1.1327 -0.4658 0.6572 10281TIP3 OH287416 1.394 2.724 12.832 -0.3928 -0.2768 0.2883 10281TIP3 H187417 1.469 2.743 12.890 0.5167 -1.3330 -0.4934 10281TIP3 H287418 1.384 2.629 12.837 -1.0378 -0.2485 -0.3970 10282TIP3 OH287419 0.783 3.996 11.881 0.3407 -0.2247 -0.1653 10282TIP3 H187420 0.797 4.070 11.822 -3.4345 -0.7472 -2.0555 10282TIP3 H287421 0.809 3.919 11.829 -0.3241 -0.5011 -0.1042 10283TIP3 OH287422 3.373 11.797 4.314 -0.0990 -0.2503 -0.4807 10283TIP3 H187423 3.427 11.845 4.250 -0.0732 0.6654 0.2119 10283TIP3 H287424 3.388 11.842 4.397 -1.7729 -0.1010 -0.2302 10284TIP3 OH287425 9.802 2.445 4.366 -0.0069 0.0609 -0.4531 10284TIP3 H187426 9.831 2.354 4.354 -2.1809 -0.7476 -0.1555 10284TIP3 H287427 9.785 2.453 4.459 1.0238 1.0933 -0.3352 10285TIP3 OH287428 6.602 0.231 10.829 -0.1776 0.0164 0.4986 10285TIP3 H187429 6.650 0.151 10.806 0.1409 0.2629 0.2923 10285TIP3 H287430 6.509 0.206 10.824 -0.0801 -1.0014 2.8690 10286TIP3 OH287431 2.196 5.490 3.186 -0.1791 -0.7030 -0.3720 10286TIP3 H187432 2.203 5.422 3.252 1.6223 -0.9438 -0.7572 10286TIP3 H287433 2.267 5.472 3.125 -1.4102 -0.1399 -2.0704 10287TIP3 OH287434 1.920 10.749 2.081 0.6471 -0.4257 -0.0717 10287TIP3 H187435 1.963 10.821 2.035 0.6112 0.5872 1.3847 10287TIP3 H287436 1.828 10.754 2.055 -0.0278 2.1203 2.3410 10288TIP3 OH287437 4.059 8.523 10.656 0.2410 0.0950 0.2144 10288TIP3 H187438 4.131 8.471 10.619 -1.1170 -1.5627 -0.2462 10288TIP3 H287439 4.093 8.612 10.660 1.6866 -0.2988 -1.7446 10289TIP3 OH287440 10.964 6.655 9.179 -0.3502 0.5643 0.0560 10289TIP3 H187441 11.044 6.619 9.219 0.5334 -0.1023 -2.1695 10289TIP3 H287442 10.995 6.733 9.133 -0.7763 -0.2103 -1.5937 10290TIP3 OH287443 9.370 0.371 8.361 -0.2619 -0.2414 0.4690 10290TIP3 H187444 9.297 0.430 8.378 1.2229 1.5347 1.0821 10290TIP3 H287445 9.351 0.293 8.413 -1.1210 0.7042 1.6362 10291TIP3 OH287446 8.625 10.183 1.184 -0.2834 -0.4225 -0.2154 10291TIP3 H187447 8.537 10.220 1.177 -0.4342 -0.6969 0.2129 10291TIP3 H287448 8.642 10.146 1.097 0.0130 0.9439 -0.7793 10292TIP3 OH287449 1.326 8.905 11.253 -0.0504 -0.2963 -0.5098 10292TIP3 H187450 1.270 8.850 11.308 0.3529 0.0161 0.2269 10292TIP3 H287451 1.269 8.933 11.181 -0.0497 -2.3405 -1.3661 10293TIP3 OH287452 6.084 1.527 3.945 0.2789 -0.1287 0.3680 10293TIP3 H187453 6.049 1.472 4.014 -1.1817 0.6744 0.3116 10293TIP3 H287454 6.097 1.468 3.871 -0.3174 -0.5738 0.6164 10294TIP3 OH287455 4.718 5.484 0.582 0.4600 -0.3722 0.1318 10294TIP3 H187456 4.660 5.560 0.582 -1.3654 -1.6511 1.9933 10294TIP3 H287457 4.735 5.467 0.675 4.0511 0.0170 -0.3265 10295TIP3 OH287458 8.315 5.981 1.362 0.0107 0.2972 -0.4157 10295TIP3 H187459 8.341 5.908 1.418 -2.3627 -0.3672 -0.0424 10295TIP3 H287460 8.355 6.058 1.403 1.1880 -0.5802 0.1387 10296TIP3 OH287461 1.335 9.127 10.233 -0.4913 -0.3280 0.5574 10296TIP3 H187462 1.427 9.115 10.208 -0.5330 0.1206 0.1621 10296TIP3 H287463 1.291 9.049 10.201 0.0073 -1.3103 2.1538 10297TIP3 OH287464 0.079 5.934 12.777 0.5809 0.0961 0.1113 10297TIP3 H187465 0.026 5.855 12.781 1.8355 -0.9182 -1.6184 10297TIP3 H287466 0.169 5.902 12.771 1.1278 1.6500 -0.5280 10298TIP3 OH287467 3.417 9.361 4.247 0.1287 -0.2284 1.0542 10298TIP3 H187468 3.377 9.281 4.282 -0.5141 1.1134 3.6094 10298TIP3 H287469 3.465 9.398 4.321 -1.3368 2.8624 0.5915 10299TIP3 OH287470 5.796 11.212 3.911 0.2973 -0.4736 -0.2796 10299TIP3 H187471 5.815 11.123 3.881 0.9068 -0.9876 1.4886 10299TIP3 H287472 5.867 11.265 3.875 -0.0866 -0.6762 -1.3697 10300TIP3 OH287473 10.431 2.503 3.282 0.4897 -0.0456 -0.5535 10300TIP3 H187474 10.453 2.418 3.320 -0.7102 -0.7657 -1.3882 10300TIP3 H287475 10.433 2.564 3.356 3.0242 -0.4449 -0.2224 10301TIP3 OH287476 1.679 10.191 3.956 -0.6429 0.3868 0.8291 10301TIP3 H187477 1.616 10.143 4.009 -0.1227 1.0160 2.0666 10301TIP3 H287478 1.645 10.186 3.867 -2.3068 0.5163 1.4325 10302TIP3 OH287479 11.763 5.780 2.099 -0.2023 0.3373 -0.5743 10302TIP3 H187480 11.818 5.844 2.054 0.1623 0.2781 -0.2243 10302TIP3 H287481 11.824 5.712 2.128 -0.4442 0.3203 -0.0941 10303TIP3 OH287482 0.461 5.523 10.251 -0.2968 0.4182 0.2732 10303TIP3 H187483 0.529 5.589 10.238 -0.7140 0.5768 -1.2356 10303TIP3 H287484 0.482 5.454 10.188 -0.2596 -0.5936 1.3544 10304TIP3 OH287485 6.690 8.588 4.073 -0.4734 0.0335 -0.7083 10304TIP3 H187486 6.595 8.595 4.061 -0.1116 2.6497 -3.0018 10304TIP3 H287487 6.722 8.558 3.988 0.8928 1.7574 -0.8611 10305TIP3 OH287488 9.104 7.898 11.279 0.3959 0.3656 -0.3614 10305TIP3 H187489 9.151 7.878 11.360 0.6753 -0.4176 -0.7135 10305TIP3 H287490 9.172 7.930 11.219 0.0726 1.7119 -0.0508 10306TIP3 OH287491 9.669 2.060 11.694 -0.2373 -0.0513 -0.1436 10306TIP3 H187492 9.652 2.027 11.606 -0.5589 -0.9348 0.2275 10306TIP3 H287493 9.714 1.987 11.738 0.2310 0.5079 0.3108 10307TIP3 OH287494 6.636 10.013 9.019 -0.2223 -0.5841 -1.2410 10307TIP3 H187495 6.667 10.048 9.102 -3.2561 -0.3762 -0.0823 10307TIP3 H287496 6.674 9.926 9.014 -0.4427 -0.8277 0.6827 10308TIP3 OH287497 8.653 1.544 8.207 -0.3484 -0.3723 0.3420 10308TIP3 H187498 8.723 1.602 8.177 -0.5856 0.1847 0.8503 10308TIP3 H287499 8.686 1.505 8.288 -1.4690 1.6307 1.8535 10309TIP3 OH287500 10.577 11.680 8.835 -0.1611 0.5794 -0.1727 10309TIP3 H187501 10.544 11.674 8.745 -0.1000 0.9168 -0.2173 10309TIP3 H287502 10.669 11.653 8.828 -0.6671 -1.3889 0.1157 10310TIP3 OH287503 8.378 1.160 10.193 -0.2278 -0.4049 -0.1484 10310TIP3 H187504 8.341 1.072 10.183 0.6874 -0.7267 -0.7335 10310TIP3 H287505 8.465 1.146 10.230 -0.0686 0.2561 -0.2507 10311TIP3 OH287506 11.712 8.008 10.149 -0.4008 -0.3819 0.1763 10311TIP3 H187507 11.772 7.940 10.178 1.2114 0.6962 -0.4836 10311TIP3 H287508 11.712 8.071 10.221 0.5115 0.3647 -0.4444 10312TIP3 OH287509 8.607 9.493 1.797 -0.1495 0.2078 0.6272 10312TIP3 H187510 8.643 9.407 1.818 -1.1303 -0.0977 1.0968 10312TIP3 H287511 8.678 9.537 1.749 -0.0513 -1.2884 -0.7012 10313TIP3 OH287512 10.541 7.769 11.595 -0.6137 -0.4285 0.0123 10313TIP3 H187513 10.530 7.675 11.608 2.9083 -0.9648 0.0087 10313TIP3 H287514 10.481 7.791 11.524 -3.3502 -2.0653 1.6058 10314TIP3 OH287515 9.752 5.263 2.231 0.0226 -0.1207 -0.7856 10314TIP3 H187516 9.787 5.321 2.163 -0.4353 -0.6662 -1.5008 10314TIP3 H287517 9.732 5.321 2.304 0.3957 0.4973 -1.1661 10315TIP3 OH287518 10.807 4.847 0.137 -0.1401 0.4744 0.2261 10315TIP3 H187519 10.763 4.831 0.220 0.2786 1.5797 0.6789 10315TIP3 H287520 10.808 4.762 0.093 -0.0577 -0.2040 1.5069 10316TIP3 OH287521 7.702 5.969 3.165 0.1910 -0.3394 -0.0731 10316TIP3 H187522 7.758 5.893 3.182 -1.2614 -2.1353 -2.6343 10316TIP3 H287523 7.645 5.941 3.093 -1.7846 2.5235 0.2216 10317TIP3 OH287524 4.570 0.082 3.137 0.0986 -1.0065 0.5209 10317TIP3 H187525 4.524 0.154 3.095 0.0713 -0.9471 0.6522 10317TIP3 H287526 4.519 0.004 3.114 2.2603 -1.5793 -2.9536 10318TIP3 OH287527 7.945 3.143 2.969 0.6977 -0.4112 0.1848 10318TIP3 H187528 7.859 3.175 2.940 1.6903 1.0769 -1.3297 10318TIP3 H287529 7.970 3.204 3.038 0.1419 -1.4663 1.3662 10319TIP3 OH287530 1.000 0.063 8.849 0.1409 0.2395 -0.4045 10319TIP3 H187531 1.008 0.091 8.940 0.2308 -0.3977 -0.2114 10319TIP3 H287532 1.018 0.142 8.798 -2.4355 1.2784 0.1318 10320TIP3 OH287533 0.766 4.947 1.803 -0.2489 -0.3275 0.4561 10320TIP3 H187534 0.824 5.011 1.762 -2.5868 1.1602 -0.7520 10320TIP3 H287535 0.808 4.926 1.887 -0.4357 4.6805 2.1054 10321TIP3 OH287536 5.140 6.024 10.360 0.3513 -0.2813 0.0604 10321TIP3 H187537 5.137 5.946 10.304 -0.6655 0.4945 -1.0020 10321TIP3 H287538 5.054 6.064 10.349 0.4636 0.3881 1.4880 10322TIP3 OH287539 8.467 10.428 12.925 -0.0292 0.1463 0.0845 10322TIP3 H187540 8.535 10.364 12.902 -0.6350 -0.0289 -1.3024 10322TIP3 H287541 8.516 10.508 12.944 0.6857 -0.5141 1.0911 10323TIP3 OH287542 7.884 7.795 3.801 -0.6934 0.0188 -0.2055 10323TIP3 H187543 7.795 7.831 3.804 -0.6932 0.3018 -2.1088 10323TIP3 H287544 7.875 7.705 3.833 -1.5973 0.1608 -0.0369 10324TIP3 OH287545 8.871 11.698 3.593 0.3973 -0.1521 0.3890 10324TIP3 H187546 8.869 11.630 3.660 1.4900 -1.5440 -0.9206 10324TIP3 H287547 8.885 11.651 3.511 1.5062 1.6686 -0.5408 10325TIP3 OH287548 5.154 4.851 10.002 0.1146 -0.1304 0.0759 10325TIP3 H187549 5.221 4.901 9.955 -0.3031 -0.0211 -0.4130 10325TIP3 H287550 5.195 4.828 10.085 1.2788 -1.2394 -0.7501 10326TIP3 OH287551 4.176 10.220 9.678 0.0606 -0.0656 0.1084 10326TIP3 H187552 4.188 10.295 9.737 -4.1197 1.9571 -1.1920 10326TIP3 H287553 4.096 10.178 9.707 -1.0037 -0.2689 -2.7602 10327TIP3 OH287554 1.798 7.426 1.719 0.3015 0.2561 0.3410 10327TIP3 H187555 1.884 7.409 1.756 1.8446 1.2576 -2.5331 10327TIP3 H287556 1.793 7.372 1.641 -1.3691 0.8326 -0.0021 10328TIP3 OH287557 7.336 6.628 9.657 0.7704 0.6463 -0.4309 10328TIP3 H187558 7.353 6.580 9.739 -0.3154 -0.3835 -0.7771 10328TIP3 H287559 7.419 6.621 9.609 0.2961 -2.1835 -1.0634 10329TIP3 OH287560 7.722 5.868 11.667 0.8883 0.3217 -0.0447 10329TIP3 H187561 7.743 5.876 11.574 -1.4224 1.5050 -0.5420 10329TIP3 H287562 7.652 5.802 11.670 1.9163 -0.7802 1.0723 10330TIP3 OH287563 10.044 6.226 3.036 0.0740 -0.1092 -0.2021 10330TIP3 H187564 9.972 6.166 3.055 0.4706 -0.3200 0.6713 10330TIP3 H287565 10.037 6.242 2.941 0.8095 -2.6389 -0.7512 10331TIP3 OH287566 6.589 1.845 9.186 -0.0469 -0.3207 0.1424 10331TIP3 H187567 6.581 1.881 9.097 -4.0840 -0.5169 0.2302 10331TIP3 H287568 6.566 1.752 9.176 0.0685 -0.4852 1.2966 10332TIP3 OH287569 0.345 9.728 0.216 0.2033 0.0387 0.1571 10332TIP3 H187570 0.424 9.761 0.173 -0.5061 0.3625 -0.9257 10332TIP3 H287571 0.296 9.807 0.239 -0.2411 -0.1853 -0.0228 10333TIP3 OH287572 8.511 8.666 12.290 0.3297 0.0874 -0.3853 10333TIP3 H187573 8.578 8.627 12.346 0.9480 1.9333 0.2464 10333TIP3 H287574 8.454 8.714 12.351 0.0320 0.7584 -1.1716 10334TIP3 OH287575 2.071 9.219 3.660 -0.5452 0.1143 -0.1206 10334TIP3 H187576 2.145 9.161 3.644 -0.6661 -0.3205 0.8592 10334TIP3 H287577 2.091 9.298 3.609 0.8422 0.2030 0.5186 10335TIP3 OH287578 7.249 7.511 12.588 0.6522 0.0622 1.1582 10335TIP3 H187579 7.210 7.432 12.552 -1.3685 -0.2735 3.8077 10335TIP3 H287580 7.260 7.569 12.513 -0.7564 -1.5477 -0.3636 10336TIP3 OH287581 1.569 5.178 12.869 0.1959 0.9352 -0.4753 10336TIP3 H187582 1.533 5.140 12.788 1.2917 0.6352 -0.8356 10336TIP3 H287583 1.663 5.163 12.863 0.1717 -0.3722 1.5175 10337TIP3 OH287584 3.434 3.997 11.705 0.0260 -0.1481 0.2591 10337TIP3 H187585 3.512 3.979 11.759 0.2289 0.0754 0.0402 10337TIP3 H287586 3.465 4.056 11.637 -0.2648 -0.3142 -0.0214 10338TIP3 OH287587 2.011 11.946 2.188 -0.4861 -0.6544 -0.2074 10338TIP3 H187588 1.948 11.907 2.249 0.9203 -1.0865 1.0087 10338TIP3 H287589 2.061 11.872 2.154 -1.1259 -0.3994 -1.7884 10339TIP3 OH287590 10.738 10.516 1.673 -0.1135 0.4717 0.0119 10339TIP3 H187591 10.666 10.462 1.641 -0.3928 1.0969 -0.4230 10339TIP3 H287592 10.769 10.564 1.596 -0.1604 1.2569 0.4671 10340TIP3 OH287593 8.688 1.547 1.510 0.1991 0.2326 -0.0266 10340TIP3 H187594 8.699 1.607 1.583 3.9478 1.6876 -1.5210 10340TIP3 H287595 8.743 1.472 1.533 -0.5365 -0.4023 -0.3153 10341TIP3 OH287596 11.281 2.855 11.913 -0.3134 0.5651 -0.5655 10341TIP3 H187597 11.363 2.824 11.952 -1.0640 -1.3847 -0.4180 10341TIP3 H287598 11.258 2.933 11.962 0.7264 0.3205 0.3366 10342TIP3 OH287599 7.948 0.783 3.059 -0.0821 0.8934 -0.1617 10342TIP3 H187600 8.034 0.780 3.018 0.7863 0.1041 1.6086 10342TIP3 H287601 7.965 0.812 3.149 -1.5724 0.0276 0.4414 10343TIP3 OH287602 0.948 10.644 9.492 -0.1238 0.0629 -0.0937 10343TIP3 H187603 1.002 10.578 9.447 -1.6352 -2.2199 1.2214 10343TIP3 H287604 0.874 10.658 9.433 -0.7474 -0.8927 0.4346 10344TIP3 OH287605 11.218 2.422 1.580 -0.3400 0.6326 -0.3355 10344TIP3 H187606 11.236 2.339 1.624 -0.1437 0.4721 -0.7106 10344TIP3 H287607 11.299 2.442 1.533 -0.8313 0.3438 -1.3403 10345TIP3 OH287608 2.352 2.197 12.025 -0.0231 -0.4984 -0.0591 10345TIP3 H187609 2.311 2.142 12.091 0.7828 -0.8203 0.1804 10345TIP3 H287610 2.413 2.253 12.073 0.1939 -0.3776 -0.4648 10346TIP3 OH287611 7.231 9.382 9.909 -0.3113 0.5566 0.1235 10346TIP3 H187612 7.286 9.361 9.833 0.2891 0.4489 0.5838 10346TIP3 H287613 7.254 9.472 9.931 -0.4574 0.5744 0.2045 10347TIP3 OH287614 10.610 1.352 12.215 0.8296 -0.0591 -0.1490 10347TIP3 H187615 10.673 1.327 12.283 2.2720 0.3393 -1.2932 10347TIP3 H287616 10.661 1.403 12.152 -0.1287 -1.4933 -2.2030 10348TIP3 OH287617 5.748 3.057 2.220 0.3255 -0.1880 -0.2734 10348TIP3 H187618 5.791 3.109 2.288 -0.3464 0.4222 -0.2982 10348TIP3 H287619 5.702 3.121 2.166 1.5633 -0.5741 -1.8561 10349TIP3 OH287620 3.360 0.112 9.080 -0.4504 0.4198 -0.1556 10349TIP3 H187621 3.444 0.099 9.036 -0.2522 2.5986 -0.5443 10349TIP3 H287622 3.304 0.043 9.045 1.0024 -0.7328 -0.3159 10350TIP3 OH287623 11.777 3.205 11.043 0.1336 -0.3925 0.0646 10350TIP3 H187624 11.813 3.288 11.009 -1.7982 -0.1756 -1.6187 10350TIP3 H287625 11.696 3.230 11.086 1.1932 -1.0472 2.6115 10351TIP3 OH287626 8.473 2.635 0.179 -0.0163 0.2764 -0.1121 10351TIP3 H187627 8.546 2.698 0.180 0.5083 -0.2919 -0.8580 10351TIP3 H287628 8.494 2.573 0.249 -0.5384 0.9274 0.6294 10352TIP3 OH287629 10.393 4.593 4.059 0.5875 -0.2488 -0.2228 10352TIP3 H187630 10.390 4.582 4.154 0.8710 -1.2024 -0.3088 10352TIP3 H287631 10.467 4.651 4.043 1.0697 -0.7630 0.0968 10353TIP3 OH287632 6.156 2.272 2.884 0.4128 0.7541 -0.1329 10353TIP3 H187633 6.168 2.337 2.953 0.7224 1.1457 -0.5553 10353TIP3 H287634 6.177 2.318 2.803 1.2465 -0.0335 -0.3813 10354TIP3 OH287635 0.990 11.265 1.934 0.3291 0.1777 0.9732 10354TIP3 H187636 1.032 11.245 1.851 -0.5337 1.1001 0.2834 10354TIP3 H287637 0.906 11.219 1.929 -0.7214 2.0688 0.3108 10355TIP3 OH287638 9.227 4.495 11.917 0.4438 -0.4331 -0.0423 10355TIP3 H187639 9.157 4.435 11.944 -0.2110 -0.4807 -1.7465 10355TIP3 H287640 9.298 4.437 11.890 -0.1363 -0.4820 -1.5512 10356TIP3 OH287641 5.772 5.285 3.017 -0.0586 0.2676 -0.9421 10356TIP3 H187642 5.696 5.289 3.074 1.3702 0.3342 1.0835 10356TIP3 H287643 5.791 5.191 3.009 0.7492 0.3110 0.1894 10357TIP3 OH287644 1.612 8.088 8.112 0.0627 -0.1681 -0.0586 10357TIP3 H187645 1.667 8.149 8.062 -0.5694 -0.6343 -1.3845 10357TIP3 H287646 1.655 8.003 8.100 -1.0473 -0.5912 -1.3630 10358TIP3 OH287647 1.395 8.721 12.146 -0.0576 0.1734 -0.4059 10358TIP3 H187648 1.440 8.796 12.184 1.3840 -1.3552 1.1153 10358TIP3 H287649 1.408 8.731 12.052 2.1780 0.6484 -0.1134 10359TIP3 OH287650 2.279 11.678 0.405 -0.9904 -0.2830 -0.3752 10359TIP3 H187651 2.372 11.675 0.427 -0.4130 2.8434 -1.7884 10359TIP3 H287652 2.274 11.639 0.318 -1.5494 -2.9442 0.7540 10360TIP3 OH287653 8.068 1.817 11.081 -0.0792 -0.1436 0.0553 10360TIP3 H187654 8.047 1.859 11.165 -0.3233 -2.2638 1.1085 10360TIP3 H287655 8.164 1.815 11.080 -0.0772 -0.6559 0.5882 10361TIP3 OH287656 8.599 10.473 10.764 0.5436 0.1604 0.3724 10361TIP3 H187657 8.652 10.411 10.816 1.5883 0.7487 0.0331 10361TIP3 H287658 8.649 10.555 10.767 -1.0141 1.1257 1.1400 10362TIP3 OH287659 9.184 2.600 3.272 0.0543 -0.0736 0.1701 10362TIP3 H187660 9.169 2.571 3.362 0.0706 -0.9872 -0.1101 10362TIP3 H287661 9.153 2.690 3.270 -0.7412 -0.3204 0.8753 10363TIP3 OH287662 5.146 7.853 0.653 0.1367 -0.1833 -0.1329 10363TIP3 H187663 5.067 7.799 0.659 -0.1374 0.1439 -0.7778 10363TIP3 H287664 5.166 7.858 0.560 0.6313 0.1615 -0.0150 10364TIP3 OH287665 1.462 11.560 11.593 0.0357 -0.4445 0.3213 10364TIP3 H187666 1.451 11.480 11.644 0.6927 0.1435 1.4375 10364TIP3 H287667 1.389 11.616 11.621 -0.6994 -0.8016 -0.8060 10365TIP3 OH287668 8.028 6.803 2.931 -0.2966 -0.0370 -0.4058 10365TIP3 H187669 8.100 6.866 2.926 -0.0838 -0.1795 0.6478 10365TIP3 H287670 7.953 6.854 2.962 -0.7816 0.1959 -1.8727 10366TIP3 OH287671 4.735 0.275 10.298 -0.2907 -0.2069 0.2407 10366TIP3 H187672 4.684 0.337 10.246 0.1533 -1.9893 -2.5321 10366TIP3 H287673 4.682 0.196 10.301 1.0191 -1.1368 -0.1601 10367TIP3 OH287674 10.282 3.245 3.731 -0.0225 -0.1993 -0.4667 10367TIP3 H187675 10.352 3.257 3.667 0.3931 1.9802 0.3363 10367TIP3 H287676 10.296 3.156 3.765 0.8947 -0.6754 -2.0046 10368TIP3 OH287677 8.171 10.968 2.325 -0.2295 0.3636 -0.1110 10368TIP3 H187678 8.233 11.041 2.327 -0.8825 0.9120 0.6499 10368TIP3 H287679 8.161 10.949 2.232 0.7851 0.5094 -0.2709 10369TIP3 OH287680 1.681 2.380 2.562 -0.4590 0.5486 0.4110 10369TIP3 H187681 1.714 2.402 2.649 0.8975 -1.2370 0.4036 10369TIP3 H287682 1.693 2.286 2.555 0.3475 0.7716 -2.0650 10370TIP3 OH287683 9.378 9.004 1.628 -0.3470 0.0920 -0.0660 10370TIP3 H187684 9.385 8.928 1.687 -0.3408 -0.2757 -0.5329 10370TIP3 H287685 9.457 9.000 1.574 -0.5239 0.2189 -0.3392 10371TIP3 OH287686 0.847 8.715 0.208 0.4336 -0.2476 0.2336 10371TIP3 H187687 0.772 8.767 0.180 0.7255 0.3340 0.5214 10371TIP3 H287688 0.923 8.770 0.190 0.7517 -0.5876 0.5083 10372TIP3 OH287689 5.300 6.366 12.889 -0.5187 0.0428 -0.5241 10372TIP3 H187690 5.319 6.272 12.891 0.9329 0.3161 -0.3136 10372TIP3 H287691 5.356 6.400 12.819 -0.5364 0.8543 -0.1480 10373TIP3 OH287692 8.619 2.086 3.146 0.1333 0.2030 -0.3804 10373TIP3 H187693 8.580 2.173 3.145 1.8465 1.0354 0.6370 10373TIP3 H287694 8.570 2.038 3.212 -0.1891 0.7052 -0.2486 10374TIP3 OH287695 8.185 11.602 10.479 0.4896 1.1301 0.2988 10374TIP3 H187696 8.182 11.696 10.495 -2.3942 0.9804 1.1489 10374TIP3 H287697 8.167 11.563 10.564 1.2949 -0.1982 -0.1173 10375TIP3 OH287698 10.258 1.753 11.493 -0.0004 0.2935 0.2484 10375TIP3 H187699 10.305 1.770 11.574 0.6111 -3.7305 0.9026 10375TIP3 H287700 10.322 1.771 11.424 1.6618 -2.2456 1.0148 10376TIP3 OH287701 2.895 10.791 4.319 0.0167 0.1970 -0.4142 10376TIP3 H187702 2.809 10.763 4.349 0.8906 -1.7910 0.4738 10376TIP3 H287703 2.911 10.874 4.363 -0.8092 -0.1797 0.6243 10377TIP3 OH287704 0.271 10.109 10.707 -0.5972 -0.2240 0.2193 10377TIP3 H187705 0.222 10.141 10.783 0.4240 0.3154 0.6728 10377TIP3 H287706 0.259 10.175 10.640 0.7333 0.7014 0.8427 10378TIP3 OH287707 0.144 9.034 7.626 -0.0749 -0.1170 0.3278 10378TIP3 H187708 0.108 9.012 7.540 0.5075 1.8415 -0.4711 10378TIP3 H287709 0.086 9.103 7.660 2.0858 2.2897 -0.4960 10379TIP3 OH287710 2.946 8.376 9.928 -0.0436 -0.4393 -0.2983 10379TIP3 H187711 2.968 8.348 9.839 -1.2583 0.6784 -0.9911 10379TIP3 H287712 2.903 8.461 9.916 -0.7785 -0.5592 1.3040 10380TIP3 OH287713 7.461 7.688 11.661 0.1663 0.2422 0.4391 10380TIP3 H187714 7.501 7.697 11.575 -0.3899 -0.3184 0.1150 10380TIP3 H287715 7.462 7.594 11.679 -1.4563 0.1498 0.1926 10381TIP3 OH287716 4.342 11.928 10.238 0.1695 -0.3855 0.6979 10381TIP3 H187717 4.323 11.834 10.241 2.5733 -0.9610 0.4302 10381TIP3 H287718 4.402 11.937 10.164 -1.2053 1.6410 -0.2368 10382TIP3 OH287719 1.837 10.067 2.257 0.4992 0.4173 -0.5653 10382TIP3 H187720 1.799 10.120 2.327 -0.5398 0.6620 -1.2945 10382TIP3 H287721 1.889 10.001 2.303 0.5699 1.1176 0.4005 10383TIP3 OH287722 4.292 10.483 2.211 -0.0506 -0.9316 -0.6162 10383TIP3 H187723 4.220 10.442 2.259 0.4615 0.3288 1.3787 10383TIP3 H287724 4.259 10.568 2.184 0.7931 -0.0808 0.8539 10384TIP3 OH287725 11.843 8.189 11.206 -0.3989 0.4031 -0.2322 10384TIP3 H187726 11.889 8.214 11.126 1.7490 1.3159 1.1822 10384TIP3 H287727 11.883 8.106 11.232 0.0416 0.8946 0.6931 10385TIP3 OH287728 0.022 0.177 12.190 -0.1252 0.5056 0.5298 10385TIP3 H187729 0.092 0.178 12.256 -0.4156 -1.1401 0.9241 10385TIP3 H287730 -0.042 0.241 12.222 0.2183 0.4771 1.3105 10386TIP3 OH287731 2.350 7.555 0.201 -0.2351 -0.0467 -0.0995 10386TIP3 H187732 2.292 7.586 0.270 -0.5895 0.7793 -0.7560 10386TIP3 H287733 2.426 7.613 0.205 0.6145 -1.1690 0.8065 10387TIP3 OH287734 4.943 3.812 9.723 0.4075 -0.5404 -0.6482 10387TIP3 H187735 4.850 3.801 9.706 0.5904 -1.5407 -1.1353 10387TIP3 H287736 4.948 3.853 9.809 -0.4936 0.6677 -1.1467 10388TIP3 OH287737 8.606 3.938 10.058 0.7656 -0.1879 0.0228 10388TIP3 H187738 8.660 3.949 10.136 0.8437 -1.9812 0.2702 10388TIP3 H287739 8.668 3.914 9.989 0.7200 1.5689 -0.6733 10389TIP3 OH287740 2.329 0.198 3.813 0.2001 -0.3591 -0.7985 10389TIP3 H187741 2.233 0.202 3.809 0.1375 2.4330 1.0477 10389TIP3 H287742 2.347 0.123 3.870 -0.9294 -0.3584 -0.4142 10390TIP3 OH287743 4.627 11.563 12.125 0.5253 -0.4394 -0.3520 10390TIP3 H187744 4.548 11.527 12.083 0.4900 -0.0629 -0.6086 10390TIP3 H287745 4.597 11.643 12.167 0.8383 -0.1319 -0.7133 10391TIP3 OH287746 9.829 2.170 4.294 -0.1094 0.4149 -0.2942 10391TIP3 H187747 9.739 2.137 4.296 -0.3918 1.1196 -0.9044 10391TIP3 H287748 9.881 2.101 4.334 -1.0052 0.2551 0.6187 10392TIP3 OH287749 5.804 1.141 10.626 0.2389 0.2239 0.7818 10392TIP3 H187750 5.780 1.224 10.668 -3.6912 -0.8673 1.1111 10392TIP3 H287751 5.812 1.163 10.534 1.7210 1.3702 1.1541 10393TIP3 OH287752 9.150 4.752 12.436 -0.0240 0.6764 -0.3964 10393TIP3 H187753 9.142 4.792 12.349 2.1750 1.6952 -0.2006 10393TIP3 H287754 9.112 4.665 12.426 0.5942 0.6043 -2.5177 10394TIP3 OH287755 11.066 6.597 0.006 0.2599 0.7959 -0.2623 10394TIP3 H187756 11.149 6.597 0.053 0.6816 -0.8304 -0.9643 10394TIP3 H287757 11.000 6.601 0.075 0.8837 -0.1906 0.4109 10395TIP3 OH287758 2.400 6.149 1.094 0.0722 -0.3595 0.2736 10395TIP3 H187759 2.490 6.152 1.061 0.5714 1.5776 1.6269 10395TIP3 H287760 2.349 6.197 1.029 -0.1857 -2.1063 -0.8868 10396TIP3 OH287761 1.439 1.621 12.752 0.3851 0.4536 0.0248 10396TIP3 H187762 1.488 1.631 12.834 1.5473 -1.7957 -0.3361 10396TIP3 H287763 1.373 1.555 12.771 -0.4246 1.1128 -0.4241 10397TIP3 OH287764 2.603 4.461 1.660 -0.2648 -0.2878 -0.0468 10397TIP3 H187765 2.591 4.414 1.742 -1.6450 0.0364 -0.0533 10397TIP3 H287766 2.516 4.467 1.622 0.3084 -0.1740 -1.4032 10398TIP3 OH287767 0.892 9.683 3.442 0.0650 -0.0982 -0.3682 10398TIP3 H187768 0.880 9.751 3.377 -0.9067 -0.6858 -0.8224 10398TIP3 H287769 0.821 9.696 3.505 -0.1989 -0.7498 -0.5221 10399TIP3 OH287770 7.821 6.447 10.314 -0.8783 0.6021 0.0877 10399TIP3 H187771 7.759 6.405 10.373 -2.6228 -0.6209 -2.4446 10399TIP3 H287772 7.796 6.540 10.316 -1.6802 0.3885 0.3551 10400TIP3 OH287773 10.713 3.479 3.276 -0.1369 -0.2887 0.0388 10400TIP3 H187774 10.796 3.470 3.323 0.9549 -1.7489 -2.0295 10400TIP3 H287775 10.666 3.397 3.294 -0.2048 -0.3687 -0.4862 10401TIP3 OH287776 3.162 6.523 10.457 -0.1966 0.3397 0.0496 10401TIP3 H187777 3.080 6.480 10.481 -0.1756 0.5668 0.5295 10401TIP3 H287778 3.205 6.542 10.540 1.8721 -2.6896 -0.1874 10402TIP3 OH287779 9.005 9.079 2.048 -0.6808 0.2346 0.3151 10402TIP3 H187780 8.940 9.138 2.086 1.7683 3.2852 0.1898 10402TIP3 H287781 8.954 9.017 1.996 -3.5555 1.3386 1.6232 10403TIP3 OH287782 11.790 4.907 10.156 0.0483 -0.1534 0.3452 10403TIP3 H187783 11.845 4.983 10.139 0.4173 -0.5225 -0.1309 10403TIP3 H287784 11.705 4.931 10.120 0.0873 0.1379 0.4426 10404TIP3 OH287785 6.409 2.082 9.299 -0.1024 0.2634 0.7116 10404TIP3 H187786 6.376 2.116 9.382 1.3539 -0.2935 1.5668 10404TIP3 H287787 6.453 2.156 9.258 -0.9436 0.5753 0.3563 10405TIP3 OH287788 0.535 11.937 11.825 0.4175 0.1530 0.3566 10405TIP3 H187789 0.578 11.852 11.831 -1.6009 -0.8506 2.0976 10405TIP3 H287790 0.500 11.952 11.912 -4.0656 0.0525 -1.1483 10406TIP3 OH287791 10.982 9.886 12.388 0.0567 -0.5300 -0.2091 10406TIP3 H187792 10.966 9.980 12.375 -3.4943 -0.7850 1.2123 10406TIP3 H287793 11.037 9.882 12.466 -1.7957 0.3988 1.2181 10407TIP3 OH287794 2.447 10.802 3.642 0.0819 0.7249 0.7231 10407TIP3 H187795 2.493 10.726 3.677 -1.6128 -1.4228 -1.3144 10407TIP3 H287796 2.492 10.822 3.559 -0.9555 0.3196 0.0396 10408TIP3 OH287797 5.496 7.241 0.640 -0.1374 -0.6300 -0.3664 10408TIP3 H187798 5.578 7.280 0.669 -1.0832 0.9977 0.3048 10408TIP3 H287799 5.471 7.182 0.711 -0.3021 0.0441 0.1400 10409TIP3 OH287800 9.878 3.895 3.596 0.2009 -0.1054 0.1117 10409TIP3 H187801 9.973 3.904 3.599 0.4253 -2.1851 0.8612 10409TIP3 H287802 9.863 3.802 3.579 -1.7094 0.3792 -1.1198 10410TIP3 OH287803 2.873 11.003 9.483 -0.4870 -0.0162 0.4929 10410TIP3 H187804 2.909 10.948 9.553 0.2783 -1.2158 -0.7992 10410TIP3 H287805 2.795 10.956 9.453 -1.5593 1.1317 1.3341 10411TIP3 OH287806 7.959 4.570 9.252 -0.6189 -0.0972 0.0254 10411TIP3 H187807 8.010 4.509 9.305 -0.6731 -0.8618 -0.7778 10411TIP3 H287808 8.021 4.640 9.231 -0.5148 0.0694 0.8377 10412TIP3 OH287809 10.119 10.869 9.281 0.1864 -0.7583 -0.3377 10412TIP3 H187810 10.031 10.892 9.250 0.5126 1.1358 0.0152 10412TIP3 H287811 10.126 10.775 9.267 -2.2281 -1.1146 0.4244 10413TIP3 OH287812 11.833 11.764 10.429 0.5142 0.3961 -0.1357 10413TIP3 H187813 11.797 11.681 10.400 1.6882 -0.3184 0.3663 10413TIP3 H287814 11.760 11.826 10.422 -0.3285 -0.6225 -0.6846 10414TIP3 OH287815 2.291 6.573 10.491 0.1850 0.1865 0.0671 10414TIP3 H187816 2.217 6.513 10.497 0.2817 0.0179 -0.4180 10414TIP3 H287817 2.304 6.605 10.581 -0.6152 0.3898 0.1116 10415TIP3 OH287818 9.643 10.134 12.169 0.0087 -0.1484 0.3127 10415TIP3 H187819 9.615 10.137 12.260 -3.9841 -1.3619 -0.6630 10415TIP3 H287820 9.584 10.194 12.124 1.8916 0.4366 -1.5325 10416TIP3 OH287821 1.539 8.158 7.574 0.2123 0.1868 0.9040 10416TIP3 H187822 1.507 8.125 7.658 -0.7452 -0.8071 0.1764 10416TIP3 H287823 1.525 8.086 7.513 0.0915 1.1962 -0.3039 10417TIP3 OH287824 1.872 1.904 1.680 -0.1494 -0.4919 -0.4802 10417TIP3 H187825 1.909 1.816 1.685 -1.0505 -1.0054 -2.3110 10417TIP3 H287826 1.936 1.953 1.628 0.2243 -0.0969 0.3238 10418TIP3 OH287827 2.529 3.934 3.883 0.0598 -0.1443 0.0845 10418TIP3 H187828 2.570 3.854 3.852 1.8823 -0.5573 3.0751 10418TIP3 H287829 2.499 3.913 3.972 -1.1009 1.9525 0.2544 10419TIP3 OH287830 1.607 8.507 1.717 -0.3109 0.2732 -0.4210 10419TIP3 H187831 1.638 8.554 1.640 -0.5661 -1.8610 -1.9296 10419TIP3 H287832 1.546 8.442 1.682 -1.4871 0.1088 1.7551 10420TIP3 OH287833 4.946 11.068 11.157 0.5473 0.0593 0.2905 10420TIP3 H187834 4.981 10.990 11.115 0.5024 -0.3064 0.9220 10420TIP3 H287835 4.974 11.062 11.248 -0.5211 0.1324 0.6412 10421TIP3 OH287836 8.755 5.893 8.695 0.3027 -0.0770 -0.1070 10421TIP3 H187837 8.748 5.811 8.646 1.7945 0.0914 -0.6692 10421TIP3 H287838 8.687 5.949 8.659 -0.7539 -1.0697 0.3048 10422TIP3 OH287839 5.843 4.665 8.254 -0.2594 0.0298 0.1203 10422TIP3 H187840 5.853 4.742 8.310 0.3869 0.6182 -0.7766 10422TIP3 H287841 5.820 4.701 8.168 -0.5259 -0.8121 -0.1663 10423TIP3 OH287842 0.387 6.495 8.869 -0.2738 -0.0724 0.0624 10423TIP3 H187843 0.292 6.506 8.866 -0.4153 -1.1962 -0.0755 10423TIP3 H287844 0.402 6.407 8.835 0.7187 -0.4088 1.2825 10424TIP3 OH287845 10.050 8.101 11.057 -0.0133 0.0956 0.1039 10424TIP3 H187846 10.063 8.128 10.966 0.9036 -1.3383 -0.2271 10424TIP3 H287847 9.957 8.079 11.062 0.1360 -0.8979 -0.8336 10425TIP3 OH287848 4.950 3.486 2.163 -0.0244 -0.0784 -0.1856 10425TIP3 H187849 4.854 3.482 2.172 0.1446 -0.3643 1.9150 10425TIP3 H287850 4.974 3.401 2.127 -0.6041 0.3128 -1.5722 10426TIP3 OH287851 3.897 9.305 0.156 -0.2877 0.0661 0.6007 10426TIP3 H187852 3.807 9.281 0.134 -0.4847 1.8089 -0.6933 10426TIP3 H287853 3.947 9.224 0.144 -1.0916 -0.0957 -2.3581 10427TIP3 OH287854 3.953 8.836 1.287 -0.2023 0.3100 0.0332 10427TIP3 H187855 3.888 8.766 1.280 -0.2749 0.3912 -0.1274 10427TIP3 H287856 3.926 8.900 1.220 1.7833 -1.0688 -2.2294 10428TIP3 OH287857 11.481 9.796 11.569 0.4189 -0.2618 0.2961 10428TIP3 H187858 11.500 9.769 11.658 -1.4825 0.5344 0.9951 10428TIP3 H287859 11.490 9.717 11.517 1.5075 -0.7476 1.1892 10429TIP3 OH287860 7.096 0.998 1.055 -0.0273 0.0157 -0.3969 10429TIP3 H187861 7.134 1.085 1.071 -0.7937 0.4086 -0.6798 10429TIP3 H287862 7.030 1.013 0.987 0.2171 -0.8889 -0.8411 10430TIP3 OH287863 1.174 1.254 8.491 -0.0637 0.3470 -0.0334 10430TIP3 H187864 1.216 1.267 8.406 0.4287 0.0249 0.1536 10430TIP3 H287865 1.117 1.178 8.479 -0.6976 0.8632 -0.3239 10431TIP3 OH287866 6.636 5.479 12.704 0.1343 0.6101 -0.7411 10431TIP3 H187867 6.641 5.508 12.795 1.3985 -0.1576 -0.5358 10431TIP3 H287868 6.586 5.397 12.709 -1.1194 1.3418 -0.9612 10432TIP3 OH287869 5.415 10.164 10.327 0.6025 0.2267 0.5269 10432TIP3 H187870 5.473 10.091 10.305 0.3881 -0.2223 1.4196 10432TIP3 H287871 5.350 10.165 10.256 1.5250 0.5574 -0.3306 10433TIP3 OH287872 9.301 2.734 1.993 0.1286 -0.3839 0.4121 10433TIP3 H187873 9.359 2.808 1.977 0.6704 -0.9997 -0.5590 10433TIP3 H287874 9.308 2.717 2.087 1.3385 -0.2894 0.3511 10434TIP3 OH287875 3.157 10.597 9.506 -0.0148 -0.0428 -0.2080 10434TIP3 H187876 3.105 10.599 9.426 -0.8127 1.0028 0.3123 10434TIP3 H287877 3.247 10.615 9.478 -0.2353 -0.0165 -0.8962 10435TIP3 OH287878 0.555 11.627 11.850 0.4963 0.2254 -0.8470 10435TIP3 H187879 0.506 11.605 11.770 -0.8426 -0.8863 0.2220 10435TIP3 H287880 0.635 11.575 11.842 0.1256 -0.3182 -1.2315 10436TIP3 OH287881 6.147 8.507 10.361 -0.2094 0.2775 -0.3734 10436TIP3 H187882 6.201 8.536 10.288 -0.9289 -0.6043 -1.2866 10436TIP3 H287883 6.135 8.413 10.346 0.7412 -0.2264 1.6158 10437TIP3 OH287884 8.063 7.274 10.837 0.6972 0.2402 0.7151 10437TIP3 H187885 8.092 7.184 10.847 -1.1876 -0.9172 -2.6413 10437TIP3 H287886 7.990 7.283 10.899 -0.5772 -1.3859 -0.4597 10438TIP3 OH287887 1.763 8.130 8.791 -0.1517 -0.3296 0.0490 10438TIP3 H187888 1.818 8.081 8.852 -0.1914 0.1860 0.4971 10438TIP3 H287889 1.713 8.062 8.745 1.3837 -0.8864 -0.9105 10439TIP3 OH287890 9.188 10.000 3.489 0.1772 -0.2896 0.0973 10439TIP3 H187891 9.108 10.052 3.481 -0.3065 -0.8807 0.9240 10439TIP3 H287892 9.257 10.057 3.456 -0.6498 0.0277 -1.1677 10440TIP3 OH287893 9.331 11.412 1.739 -0.4066 -0.0091 -0.0650 10440TIP3 H187894 9.303 11.463 1.663 -0.5313 1.2679 0.8007 10440TIP3 H287895 9.264 11.428 1.805 1.1306 1.2459 1.2796 10441TIP3 OH287896 6.370 8.704 2.898 -0.0199 -0.0832 -0.2315 10441TIP3 H187897 6.280 8.704 2.865 0.5764 -2.7273 -2.2733 10441TIP3 H287898 6.417 8.766 2.842 0.0078 -1.1043 -1.4075 10442TIP3 OH287899 3.117 9.545 3.249 -0.2828 0.1125 0.3278 10442TIP3 H187900 3.105 9.607 3.178 0.1528 -0.7957 -0.5602 10442TIP3 H287901 3.137 9.599 3.325 -3.2393 1.2773 0.3982 10443TIP3 OH287902 10.724 11.796 8.581 -0.3107 0.6218 -0.6206 10443TIP3 H187903 10.793 11.854 8.549 -0.0018 -0.0287 -1.1605 10443TIP3 H287904 10.653 11.808 8.519 0.4372 -0.9435 -1.8467 10444TIP3 OH287905 2.722 0.405 9.082 -0.1396 0.3491 -0.5614 10444TIP3 H187906 2.648 0.447 9.126 -0.1721 -0.9986 0.7596 10444TIP3 H287907 2.783 0.477 9.063 -0.2889 1.0508 1.3903 10445TIP3 OH287908 8.795 6.526 10.007 0.4122 -0.6224 0.2662 10445TIP3 H187909 8.779 6.432 10.009 -2.2171 -0.2527 1.8341 10445TIP3 H287910 8.741 6.558 9.935 0.6642 -0.2350 0.2462 10446TIP3 OH287911 2.671 6.345 12.207 -0.0333 0.8774 -0.1627 10446TIP3 H187912 2.587 6.310 12.179 -0.4482 1.6594 0.0796 10446TIP3 H287913 2.734 6.276 12.186 -0.7210 0.3152 -0.4085 10447TIP3 OH287914 6.749 1.050 12.405 -0.0324 -0.2596 0.7544 10447TIP3 H187915 6.781 1.134 12.438 1.4099 -1.2041 1.8542 10447TIP3 H287916 6.816 1.022 12.342 0.7048 -1.6230 2.0830 10448TIP3 OH287917 0.372 4.134 11.679 0.0709 -0.3654 0.1365 10448TIP3 H187918 0.446 4.193 11.664 0.8216 -0.3673 3.1162 10448TIP3 H287919 0.412 4.049 11.698 -0.9396 -1.5034 -2.3959 10449TIP3 OH287920 8.264 11.854 0.387 0.0968 0.8041 0.1901 10449TIP3 H187921 8.299 11.932 0.430 0.8126 -0.3651 1.8251 10449TIP3 H287922 8.338 11.820 0.336 0.5514 -0.1334 1.4370 10450TIP3 OH287923 5.662 7.750 4.609 -0.2534 -0.0886 0.2900 10450TIP3 H187924 5.583 7.749 4.554 1.5739 2.8339 -2.8131 10450TIP3 H287925 5.694 7.659 4.607 -1.0222 -0.3864 -2.4932 10451TIP3 OH287926 5.155 8.714 0.144 -0.0270 -0.3187 -0.1161 10451TIP3 H187927 5.120 8.781 0.086 -1.1868 -0.7966 -0.0017 10451TIP3 H287928 5.084 8.650 0.152 0.4424 -0.7161 1.1049 10452TIP3 OH287929 1.193 2.920 3.164 -0.0851 -0.0711 -0.3614 10452TIP3 H187930 1.179 2.831 3.194 -1.0640 -0.1460 -0.9872 10452TIP3 H287931 1.252 2.959 3.229 -0.3646 -0.8944 0.4026 10453TIP3 OH287932 5.038 6.031 7.901 0.8546 -0.0126 -0.1712 10453TIP3 H187933 5.074 6.091 7.836 1.5409 -0.4346 -0.1931 10453TIP3 H287934 5.084 5.948 7.885 0.2088 -0.4330 0.1110 10454TIP3 OH287935 0.531 11.374 11.308 -0.0151 0.3129 -0.2986 10454TIP3 H187936 0.483 11.313 11.365 -0.6071 1.0606 0.0216 10454TIP3 H287937 0.623 11.351 11.320 0.0212 1.4513 2.1844 10455TIP3 OH287938 3.348 9.307 12.440 0.1117 -0.0522 -0.0665 10455TIP3 H187939 3.341 9.349 12.526 -2.0092 3.0110 -1.5512 10455TIP3 H287940 3.271 9.250 12.435 1.4102 -1.9899 0.8012 10456TIP3 OH287941 9.141 5.813 2.849 0.1039 0.2439 0.5687 10456TIP3 H187942 9.196 5.735 2.861 0.3450 0.6336 2.0842 10456TIP3 H287943 9.151 5.834 2.756 -0.2943 -1.7648 0.0234 10457TIP3 OH287944 9.656 7.018 3.738 -0.3124 -0.2727 0.4233 10457TIP3 H187945 9.681 7.042 3.649 -0.5733 -2.2132 -0.2176 10457TIP3 H287946 9.560 7.014 3.736 -0.3279 -0.1922 0.8322 10458TIP3 OH287947 10.109 2.437 3.014 0.4722 0.1309 -0.0630 10458TIP3 H187948 10.061 2.364 3.052 0.7037 -0.1013 -0.2161 10458TIP3 H287949 10.122 2.498 3.087 0.1708 0.0797 0.0366 10459TIP3 OH287950 8.682 6.189 3.633 -0.6292 -0.3473 0.6469 10459TIP3 H187951 8.725 6.138 3.703 -0.1152 -2.0451 -0.8335 10459TIP3 H287952 8.746 6.257 3.611 0.9553 -2.1493 -0.7374 10460TIP3 OH287953 8.157 7.394 9.929 -0.5016 -0.4227 -0.3438 10460TIP3 H187954 8.083 7.368 9.984 -1.4553 1.8984 -0.3869 10460TIP3 H287955 8.195 7.469 9.975 -0.0520 0.3000 -1.8319 10461TIP3 OH287956 11.371 1.329 11.698 -0.5632 0.5585 0.2402 10461TIP3 H187957 11.375 1.375 11.781 -0.9980 0.7327 0.1694 10461TIP3 H287958 11.374 1.236 11.721 0.3975 0.6131 0.3806 10462TIP3 OH287959 7.579 5.770 9.797 -0.3360 0.7697 0.3851 10462TIP3 H187960 7.654 5.721 9.764 -0.9655 0.1847 -0.2205 10462TIP3 H287961 7.518 5.774 9.723 -1.9973 -0.9598 1.5597 10463TIP3 OH287962 3.978 7.160 10.568 -0.0573 0.0118 -0.4596 10463TIP3 H187963 4.037 7.106 10.515 -1.9725 -0.0510 -2.6886 10463TIP3 H287964 3.959 7.236 10.514 -0.6564 0.8843 0.9233 10464TIP3 OH287965 11.570 7.091 11.312 0.2758 -0.0500 0.2686 10464TIP3 H187966 11.507 7.059 11.248 1.2401 -0.0930 -0.6887 10464TIP3 H287967 11.587 7.182 11.287 -0.0791 0.2487 1.0692 10465TIP3 OH287968 8.160 0.047 2.078 0.1717 0.5779 0.4184 10465TIP3 H187969 8.095 0.114 2.098 -0.4027 -0.3240 1.7837 10465TIP3 H287970 8.109 -0.033 2.067 0.9226 0.1645 -0.1255 10466TIP3 OH287971 1.422 6.512 10.701 -0.7190 0.1219 0.4759 10466TIP3 H187972 1.397 6.541 10.789 -2.5780 3.3250 -0.9301 10466TIP3 H287973 1.477 6.583 10.668 -1.8511 0.0662 -1.6766 10467TIP3 OH287974 9.171 0.411 1.684 -0.1239 0.1510 0.1635 10467TIP3 H187975 9.181 0.327 1.639 -0.2555 -0.4212 1.1627 10467TIP3 H287976 9.176 0.477 1.615 0.9993 -0.6283 -0.5251 10468TIP3 OH287977 4.285 0.111 8.680 0.6642 -0.5245 0.2193 10468TIP3 H187978 4.298 0.112 8.585 1.8703 1.0220 0.3595 10468TIP3 H287979 4.196 0.080 8.691 0.7390 -1.4416 -1.3810 10469TIP3 OH287980 9.373 11.261 3.519 0.5641 0.9209 -0.2659 10469TIP3 H187981 9.391 11.171 3.491 1.2181 1.2313 -0.8431 10469TIP3 H287982 9.391 11.261 3.613 0.2761 0.3754 -0.2072 10470TIP3 OH287983 11.282 5.125 1.812 0.5224 0.0130 0.3597 10470TIP3 H187984 11.280 5.148 1.905 -1.7014 -0.5928 0.5145 10470TIP3 H287985 11.241 5.038 1.808 1.8558 -0.5993 -1.0574 10471TIP3 OH287986 11.849 5.313 0.147 -0.1129 -0.2022 0.0493 10471TIP3 H187987 11.922 5.266 0.108 -0.4520 -0.9770 0.3383 10471TIP3 H287988 11.783 5.246 0.165 -0.4631 0.3234 0.7859 10472TIP3 OH287989 9.534 7.670 12.252 -0.0627 -0.5000 -0.0997 10472TIP3 H187990 9.620 7.637 12.227 0.0208 0.0359 -0.5634 10472TIP3 H287991 9.541 7.765 12.241 -1.2328 -0.5702 -1.9065 10473TIP3 OH287992 6.431 0.041 11.732 -0.1102 0.2163 0.0657 10473TIP3 H187993 6.346 0.063 11.771 0.7518 1.8953 1.1258 10473TIP3 H287994 6.414 0.033 11.639 -1.7374 -1.1967 0.4403 10474TIP3 OH287995 0.289 9.160 9.967 0.2745 -0.1734 0.1921 10474TIP3 H187996 0.318 9.251 9.973 -0.4576 0.1065 -0.3266 10474TIP3 H287997 0.268 9.136 10.057 -0.5677 0.5339 0.1985 10475TIP3 OH287998 9.813 9.585 0.987 -0.4387 0.6591 -0.0508 10475TIP3 H187999 9.730 9.631 0.975 -1.1397 -1.0318 -2.5061 10475TIP3 H288000 9.865 9.609 0.910 -0.0707 -1.0289 -0.3727 10476TIP3 OH288001 10.244 4.076 1.646 -0.0813 0.2135 -0.1360 10476TIP3 H188002 10.225 4.069 1.553 2.1265 -3.5907 -0.5208 10476TIP3 H288003 10.338 4.092 1.650 0.0599 -0.7513 1.3912 10477TIP3 OH288004 3.050 4.982 2.929 0.2385 0.2939 -0.2245 10477TIP3 H188005 2.974 4.984 2.871 0.3603 -0.2883 -0.4090 10477TIP3 H288006 3.111 5.045 2.891 0.5401 -0.4761 -1.0461 10478TIP3 OH288007 2.198 8.201 0.680 -0.0055 -0.1311 -0.5077 10478TIP3 H188008 2.115 8.246 0.693 -0.6590 -1.6723 1.0647 10478TIP3 H288009 2.187 8.117 0.725 2.1823 -0.6355 -0.8084 10479TIP3 OH288010 11.315 3.300 11.820 0.7158 0.6618 -0.4811 10479TIP3 H188011 11.371 3.322 11.745 0.0412 1.2173 -0.8363 10479TIP3 H288012 11.288 3.385 11.855 0.5582 0.3972 0.0364 10480TIP3 OH288013 7.734 5.138 0.740 0.0002 -0.2818 0.0660 10480TIP3 H188014 7.727 5.048 0.706 -0.8072 -0.1922 -0.0232 10480TIP3 H288015 7.799 5.132 0.810 -3.1149 -1.8890 3.0924 10481TIP3 OH288016 3.238 4.653 3.704 -0.2459 0.1217 -0.0735 10481TIP3 H188017 3.281 4.734 3.678 0.0236 -0.1492 -0.4776 10481TIP3 H288018 3.206 4.615 3.622 0.7864 -0.8348 -0.0504 10482TIP3 OH288019 6.479 6.295 0.253 -0.5003 -0.4532 -0.4469 10482TIP3 H188020 6.452 6.290 0.345 -1.7040 2.8393 -0.5103 10482TIP3 H288021 6.400 6.273 0.203 -0.3451 -0.4674 -0.6878 10483TIP3 OH288022 8.857 4.340 8.043 0.3727 0.3600 -0.1394 10483TIP3 H188023 8.816 4.258 8.016 1.2120 -0.8315 1.9396 10483TIP3 H288024 8.785 4.402 8.049 -0.5931 -0.7485 0.0731 10484TIP3 OH288025 0.190 1.073 11.949 -0.0039 -0.2216 -0.0781 10484TIP3 H188026 0.160 0.985 11.975 -0.0355 0.1641 1.2784 10484TIP3 H288027 0.261 1.056 11.887 1.4119 -1.2866 1.7166 10485TIP3 OH288028 1.435 7.553 3.654 -0.2180 -0.2090 -0.1720 10485TIP3 H188029 1.473 7.606 3.724 -0.2436 -1.3762 0.7431 10485TIP3 H288030 1.355 7.600 3.629 0.4675 0.8985 -0.3331 10486TIP3 OH288031 1.663 9.585 0.877 0.1989 0.5202 0.3113 10486TIP3 H188032 1.625 9.659 0.830 -0.1597 -0.1123 -0.4109 10486TIP3 H288033 1.652 9.510 0.818 -0.2692 -0.2999 1.3880 10487TIP3 OH288034 0.766 4.512 1.742 -0.6076 -0.0095 0.0582 10487TIP3 H188035 0.832 4.564 1.698 1.2617 -1.8819 0.5072 10487TIP3 H288036 0.721 4.575 1.800 0.3813 1.4177 -0.6644 10488TIP3 OH288037 6.724 7.314 10.040 -0.1044 -0.1979 -0.8910 10488TIP3 H188038 6.750 7.388 9.985 1.7052 -1.3145 -1.6186 10488TIP3 H288039 6.708 7.352 10.126 1.7453 0.9293 -0.9977 10489TIP3 OH288040 1.273 6.152 10.962 0.0641 0.2439 -0.5743 10489TIP3 H188041 1.205 6.154 10.895 -0.2684 1.4492 -0.2221 10489TIP3 H288042 1.352 6.184 10.918 0.6094 -1.8165 -1.1710 10490TIP3 OH288043 11.056 4.197 11.678 0.5233 -0.3463 -0.1447 10490TIP3 H188044 11.038 4.167 11.767 -0.5732 -1.0783 -0.5867 10490TIP3 H288045 11.121 4.266 11.689 1.1927 -1.1278 1.1354 10491TIP3 OH288046 11.476 2.635 3.821 -0.2270 0.3330 0.1272 10491TIP3 H188047 11.488 2.681 3.904 3.0800 2.2857 -1.2624 10491TIP3 H288048 11.419 2.693 3.770 -1.6070 -0.4874 0.6805 10492TIP3 OH288049 0.071 0.234 0.336 0.3560 -0.4381 0.0571 10492TIP3 H188050 0.139 0.210 0.398 -0.1227 0.8502 1.1407 10492TIP3 H288051 0.025 0.153 0.318 2.2228 -1.3699 -0.8114 10493TIP3 OH288052 8.195 2.244 0.964 0.3247 -0.2563 -0.6491 10493TIP3 H188053 8.225 2.319 1.016 -1.0005 0.3088 -0.6378 10493TIP3 H288054 8.157 2.184 1.029 0.0598 -0.2612 -0.8080 10494TIP3 OH288055 0.652 7.396 0.098 -0.2502 -0.2040 -0.3373 10494TIP3 H188056 0.664 7.474 0.043 0.8532 -0.0023 0.1709 10494TIP3 H288057 0.737 7.381 0.138 -0.0028 -2.5180 -1.5076 10495TIP3 OH288058 6.050 2.240 0.244 0.1078 0.2414 -0.1461 10495TIP3 H188059 6.052 2.333 0.265 1.8381 0.0065 0.8956 10495TIP3 H288060 6.132 2.224 0.197 0.1264 -0.8763 0.2351 10496TIP3 OH288061 9.317 1.867 9.058 -0.2198 -0.0839 0.1229 10496TIP3 H188062 9.329 1.936 8.993 0.1482 1.9338 2.2118 10496TIP3 H288063 9.240 1.818 9.027 -1.7077 2.4673 -0.4888 10497TIP3 OH288064 9.433 9.522 1.253 0.3342 -0.1192 -0.4107 10497TIP3 H188065 9.360 9.493 1.308 -0.0503 -0.7350 -1.2248 10497TIP3 H288066 9.493 9.447 1.252 0.0873 -0.3106 -1.2526 10498TIP3 OH288067 0.484 1.799 3.216 -0.4611 -0.3486 0.6665 10498TIP3 H188068 0.434 1.877 3.192 0.0961 -0.5705 -1.3506 10498TIP3 H288069 0.545 1.829 3.283 2.0871 1.8815 -2.3506 10499TIP3 OH288070 5.258 0.571 4.486 -0.3001 0.2704 0.1792 10499TIP3 H188071 5.190 0.621 4.531 -0.2746 0.1103 0.3971 10499TIP3 H288072 5.239 0.480 4.507 -0.2808 0.1943 -0.1262 10500TIP3 OH288073 7.381 7.313 4.282 -0.0969 -0.5292 0.0240 10500TIP3 H188074 7.434 7.377 4.330 -0.5551 -0.1270 0.0043 10500TIP3 H288075 7.350 7.253 4.350 -0.0731 -0.4378 0.1176 10501TIP3 OH288076 5.386 2.998 12.545 0.4257 -0.1630 0.0299 10501TIP3 H188077 5.311 2.975 12.490 2.1429 -0.0695 -2.5365 10501TIP3 H288078 5.451 2.929 12.527 2.1295 1.4728 -0.4130 10502TIP3 OH288079 4.380 5.835 4.077 -0.1760 0.2974 -0.2223 10502TIP3 H188080 4.353 5.926 4.089 0.8592 0.6191 -0.2841 10502TIP3 H288081 4.461 5.840 4.027 0.9590 -0.5511 1.4508 10503TIP3 OH288082 11.177 1.047 8.062 -0.4905 -0.4218 0.0441 10503TIP3 H188083 11.180 0.953 8.044 -2.1040 -0.5901 0.4669 10503TIP3 H288084 11.266 1.078 8.047 -0.0994 -1.8835 -0.8282 10504TIP3 OH288085 11.365 6.525 11.050 0.6293 -0.1595 0.4288 10504TIP3 H188086 11.404 6.549 11.134 1.3211 1.1771 -0.2458 10504TIP3 H288087 11.424 6.459 11.014 1.0392 0.2132 0.4144 10505TIP3 OH288088 6.309 7.388 8.304 0.0458 0.3191 -0.6526 10505TIP3 H188089 6.218 7.376 8.330 0.2909 0.3444 0.2705 10505TIP3 H288090 6.330 7.311 8.251 -0.8824 0.9475 -1.9784 10506TIP3 OH288091 5.143 10.833 2.952 0.2778 -0.4929 -0.6540 10506TIP3 H188092 5.149 10.749 2.998 0.9385 -0.8198 -1.3044 10506TIP3 H288093 5.052 10.860 2.964 0.2094 -1.0024 0.0751 10507TIP3 OH288094 10.561 8.164 2.865 0.1889 -0.1791 0.1848 10507TIP3 H188095 10.611 8.192 2.788 -0.4584 -1.0081 -0.5619 10507TIP3 H288096 10.616 8.097 2.906 1.1343 1.1817 1.2219 10508TIP3 OH288097 1.768 11.640 12.771 0.2079 0.4512 -1.2220 10508TIP3 H188098 1.847 11.627 12.719 -0.1702 -1.1225 -1.4540 10508TIP3 H288099 1.723 11.714 12.729 1.2429 0.9804 -1.4395 10509TIP3 OH288100 9.810 9.931 11.749 -0.0287 0.5635 0.0311 10509TIP3 H188101 9.895 9.954 11.788 -0.4094 2.7924 -0.2957 10509TIP3 H288102 9.748 9.937 11.822 -0.1857 1.0122 -0.1324 10510TIP3 OH288103 8.076 9.942 10.332 -0.7544 0.8610 -0.3612 10510TIP3 H188104 8.037 9.882 10.269 -1.2388 0.9283 -0.1269 10510TIP3 H288105 8.005 10.001 10.357 -0.6599 0.6231 0.5061 10511TIP3 OH288106 6.844 6.067 10.975 -0.0654 -0.1954 0.8074 10511TIP3 H188107 6.921 6.051 11.031 0.9893 0.1286 -0.4868 10511TIP3 H288108 6.825 6.160 10.987 1.0109 0.1978 -0.3630 10512TIP3 OH288109 4.569 5.376 0.367 -0.2570 0.3095 -0.1877 10512TIP3 H188110 4.599 5.440 0.302 -1.9679 0.9470 -0.3872 10512TIP3 H288111 4.606 5.408 0.450 2.0482 -0.5791 -0.7749 10513TIP3 OH288112 10.801 5.631 10.991 -0.3046 -0.2158 -1.2085 10513TIP3 H188113 10.719 5.669 11.023 0.0094 -0.2239 -0.3834 10513TIP3 H288114 10.773 5.562 10.930 -1.0206 -2.5078 1.5209 10514TIP3 OH288115 2.223 7.315 0.301 0.6218 0.0235 -0.3938 10514TIP3 H188116 2.127 7.310 0.299 0.4922 0.4707 1.8904 10514TIP3 H288117 2.243 7.399 0.261 -0.1484 1.0588 1.2860 10515TIP3 OH288118 1.168 9.158 11.690 -0.1889 -0.2673 0.8827 10515TIP3 H188119 1.100 9.137 11.625 -0.9684 -1.4108 2.0193 10515TIP3 H288120 1.237 9.200 11.639 -0.9454 -0.7630 -0.6247 10516TIP3 OH288121 0.305 0.921 10.118 0.3155 -0.6738 0.0766 10516TIP3 H188122 0.239 0.918 10.187 1.3448 -2.7195 1.0567 10516TIP3 H288123 0.270 0.868 10.047 -0.0089 0.0488 -0.3189 10517TIP3 OH288124 2.563 5.642 9.080 0.5398 -0.5306 -0.2889 10517TIP3 H188125 2.651 5.644 9.117 0.5505 -0.8533 -0.2981 10517TIP3 H288126 2.521 5.722 9.114 0.7111 -0.5699 0.0209 10518TIP3 OH288127 9.723 3.424 2.514 -0.6608 -0.1251 0.2281 10518TIP3 H188128 9.762 3.483 2.450 0.6364 -1.3962 -0.2277 10518TIP3 H288129 9.689 3.481 2.583 -1.1619 1.2199 -1.0721 10519TIP3 OH288130 8.530 11.676 0.021 0.5129 -0.4736 -0.4532 10519TIP3 H188131 8.573 11.733 -0.043 -1.3499 -1.1047 -2.3969 10519TIP3 H288132 8.455 11.727 0.051 -0.0389 -1.1229 -0.7002 10520TIP3 OH288133 8.671 5.863 2.673 0.4766 -0.1799 -0.3663 10520TIP3 H188134 8.710 5.908 2.598 2.5088 -0.7917 0.2565 10520TIP3 H288135 8.637 5.782 2.637 0.0228 0.2331 -0.8875 10521TIP3 OH288136 1.859 6.505 8.835 0.0041 0.0873 0.1044 10521TIP3 H188137 1.822 6.528 8.750 -0.0897 -3.6524 -1.0731 10521TIP3 H288138 1.945 6.468 8.814 1.2186 1.6629 2.0102 10522TIP3 OH288139 8.279 1.289 11.073 -0.5123 -0.1797 -0.1813 10522TIP3 H188140 8.287 1.276 10.979 2.1059 0.6535 -0.1539 10522TIP3 H288141 8.198 1.340 11.084 -0.4863 0.3126 -2.0405 10523TIP3 OH288142 4.178 7.851 11.360 0.5112 0.1111 0.1732 10523TIP3 H188143 4.118 7.819 11.292 -2.1761 0.6225 2.1164 10523TIP3 H288144 4.204 7.772 11.408 -0.4550 0.0622 0.6546 10524TIP3 OH288145 3.370 4.745 1.460 -0.1897 -0.2492 -0.4948 10524TIP3 H188146 3.383 4.824 1.406 0.0778 0.3427 0.4173 10524TIP3 H288147 3.285 4.711 1.433 -0.2161 0.2341 -1.0438 10525TIP3 OH288148 4.125 6.604 3.225 0.1589 0.3693 -0.4761 10525TIP3 H188149 4.187 6.586 3.155 0.0942 0.5759 -0.5873 10525TIP3 H288150 4.125 6.699 3.234 0.7974 0.3039 0.3712 10526TIP3 OH288151 4.823 1.945 8.682 -0.1036 0.6104 -0.7288 10526TIP3 H188152 4.793 1.871 8.629 -1.0690 0.6332 -0.2405 10526TIP3 H288153 4.834 2.016 8.619 0.1346 0.2488 -1.1012 10527TIP3 OH288154 1.962 11.680 4.784 -0.1230 0.0060 -0.5616 10527TIP3 H188155 2.034 11.736 4.814 -1.3330 1.6240 -0.5875 10527TIP3 H288156 1.915 11.733 4.720 -1.8508 -0.7085 0.0652 10528TIP3 OH288157 8.155 1.023 2.639 -0.1874 -0.0898 0.5007 10528TIP3 H188158 8.211 1.080 2.586 -1.2263 -0.1418 -0.7053 10528TIP3 H288159 8.087 1.081 2.674 -0.5083 -0.3597 0.3300 10529TIP3 OH288160 5.689 11.016 10.500 0.0990 -0.1100 -0.0880 10529TIP3 H188161 5.664 10.932 10.463 -1.1900 0.5257 -0.7522 10529TIP3 H288162 5.729 10.995 10.585 1.7479 -1.4952 -1.1557 10530TIP3 OH288163 2.318 10.349 9.751 0.0077 -0.3321 0.3932 10530TIP3 H188164 2.378 10.400 9.805 1.2409 -0.0905 -1.1314 10530TIP3 H288165 2.330 10.384 9.663 -1.9933 -0.6511 -0.0605 10531TIP3 OH288166 5.130 8.515 12.371 -0.4833 -0.3832 0.6046 10531TIP3 H188167 5.085 8.446 12.323 -0.0450 0.0227 -0.4098 10531TIP3 H288168 5.194 8.550 12.310 0.0956 0.1497 1.4861 10532TIP3 OH288169 1.794 11.547 2.405 -0.2738 0.5382 0.2275 10532TIP3 H188170 1.776 11.506 2.490 1.5171 -0.5056 0.1708 10532TIP3 H288171 1.776 11.478 2.341 1.2244 0.3069 0.0138 10533TIP3 OH288172 8.018 1.461 10.007 0.4336 0.8136 -0.4213 10533TIP3 H188173 8.003 1.374 9.970 0.3845 1.4438 -1.9961 10533TIP3 H288174 8.029 1.446 10.101 0.1921 -0.8512 -0.6206 10534TIP3 OH288175 1.152 9.671 4.344 0.5520 0.0116 -0.4243 10534TIP3 H188176 1.213 9.687 4.417 1.7142 0.6870 -1.5009 10534TIP3 H288177 1.065 9.673 4.385 1.1716 0.2947 0.9540 10535TIP3 OH288178 0.546 0.250 9.396 -0.6922 0.0875 0.1418 10535TIP3 H188179 0.621 0.284 9.444 -0.7365 -0.9500 1.0024 10535TIP3 H288180 0.522 0.320 9.336 1.2922 0.2431 -0.5454 10536TIP3 OH288181 4.191 0.619 9.171 -0.2117 -0.1822 0.1131 10536TIP3 H188182 4.115 0.669 9.142 -1.6798 -1.2054 1.9533 10536TIP3 H288183 4.200 0.549 9.107 0.7527 1.3151 -1.4723 10537TIP3 OH288184 7.001 4.176 3.067 -0.4950 0.1352 -0.0996 10537TIP3 H188185 7.075 4.237 3.066 -1.0792 0.9962 2.0808 10537TIP3 H288186 6.924 4.230 3.051 -0.8462 -0.3684 -0.1570 10538TIP3 OH288187 5.443 7.029 3.972 -0.3196 0.4558 -0.1324 10538TIP3 H188188 5.515 6.967 3.976 -0.6535 -0.1627 -2.3374 10538TIP3 H288189 5.459 7.090 4.044 1.4654 -0.6267 0.4366 10539TIP3 OH288190 9.116 2.949 12.093 -0.2902 0.1425 -0.7613 10539TIP3 H188191 9.156 3.014 12.151 -0.3209 -2.3977 2.3847 10539TIP3 H288192 9.191 2.910 12.047 0.3297 -0.8227 0.9738 10540TIP3 OH288193 9.530 6.765 8.866 -0.3675 0.0844 -0.2766 10540TIP3 H188194 9.620 6.736 8.848 -0.2773 0.7976 -1.0386 10540TIP3 H288195 9.476 6.713 8.806 -0.2887 0.8218 -1.0108 10541TIP3 OH288196 9.592 4.072 10.375 -0.1634 0.8341 0.1981 10541TIP3 H188197 9.601 4.112 10.462 0.1947 2.8358 -0.7137 10541TIP3 H288198 9.561 4.142 10.319 0.5374 -0.1618 -1.5086 10542TIP3 OH288199 2.574 8.643 0.670 0.3949 0.1052 0.1590 10542TIP3 H188200 2.531 8.606 0.593 -0.6175 1.8639 -0.1725 10542TIP3 H288201 2.660 8.600 0.672 0.6355 0.2971 -2.2174 10543TIP3 OH288202 7.378 4.811 4.527 0.3532 0.0856 0.1774 10543TIP3 H188203 7.312 4.862 4.574 0.7799 0.3831 0.4516 10543TIP3 H288204 7.456 4.814 4.582 0.7294 0.0858 -0.3413 10544TIP3 OH288205 4.893 1.535 4.199 -0.0534 0.1615 0.1128 10544TIP3 H188206 4.921 1.454 4.155 1.7994 0.6879 0.2596 10544TIP3 H288207 4.870 1.507 4.288 -0.1161 -0.3151 -0.0505 10545TIP3 OH288208 2.840 6.016 2.880 0.3657 0.1224 0.1231 10545TIP3 H188209 2.752 6.017 2.919 0.0303 0.7611 -0.6233 10545TIP3 H288210 2.892 6.069 2.941 0.0400 0.4156 0.1564 10546TIP3 OH288211 1.397 11.136 11.233 -0.4854 0.1401 0.0214 10546TIP3 H188212 1.409 11.201 11.302 -1.7487 2.6120 -1.9409 10546TIP3 H288213 1.320 11.086 11.261 -0.7820 0.8925 0.5792 10547TIP3 OH288214 0.956 4.600 12.851 -0.4590 -0.2083 -0.0150 10547TIP3 H188215 0.869 4.610 12.812 -0.2331 0.9597 -0.2395 10547TIP3 H288216 1.016 4.614 12.778 -0.0653 -0.2057 0.3092 10548TIP3 OH288217 7.724 8.494 11.542 -0.1666 -0.3220 0.2995 10548TIP3 H188218 7.648 8.471 11.490 -0.0978 -3.0615 1.2509 10548TIP3 H288219 7.780 8.416 11.540 0.7713 0.1664 2.7769 10549TIP3 OH288220 11.324 11.482 3.103 -0.3105 -0.5613 0.2496 10549TIP3 H188221 11.361 11.520 3.023 0.4736 1.1554 1.3662 10549TIP3 H288222 11.249 11.430 3.073 0.7491 -1.0374 -1.7070 10550TIP3 OH288223 3.621 1.176 1.040 0.1676 0.8079 0.2069 10550TIP3 H188224 3.608 1.252 1.096 0.6602 0.9047 0.1988 10550TIP3 H288225 3.645 1.213 0.955 0.0284 0.6533 0.1014 10551TIP3 OH288226 10.412 2.128 4.041 -0.1014 0.1100 0.5271 10551TIP3 H188227 10.422 2.158 4.131 -0.5363 0.9185 0.3068 10551TIP3 H288228 10.498 2.143 4.002 0.3440 -1.0144 1.0162 10552TIP3 OH288229 8.628 3.005 1.384 -0.2835 0.3104 -0.3855 10552TIP3 H188230 8.644 3.082 1.330 -0.9015 -0.2464 -1.4014 10552TIP3 H288231 8.537 3.013 1.412 0.1141 0.7407 0.8470 10553TIP3 OH288232 2.616 6.657 0.306 -0.3144 -0.4344 -0.0490 10553TIP3 H188233 2.691 6.598 0.301 1.1956 1.4690 -0.7306 10553TIP3 H288234 2.548 6.613 0.254 0.4728 -1.9438 0.1510 10554TIP3 OH288235 0.461 4.247 2.016 -0.5197 0.4319 -0.0925 10554TIP3 H188236 0.468 4.338 1.986 -0.2019 0.5084 0.2116 10554TIP3 H288237 0.371 4.222 1.994 -0.1089 0.2722 -1.6679 10555TIP3 OH288238 3.027 11.284 8.948 0.1253 -0.0656 0.0388 10555TIP3 H188239 2.993 11.363 8.991 -0.7323 -0.8563 0.8519 10555TIP3 H288240 2.949 11.230 8.932 0.7082 -0.7846 -0.4499 10556TIP3 OH288241 4.417 11.048 8.299 0.3108 -0.7691 -0.2298 10556TIP3 H188242 4.346 11.089 8.347 -0.3324 -0.4358 -1.4221 10556TIP3 H288243 4.378 10.969 8.262 1.2216 -1.8848 1.0732 10557TIP3 OH288244 10.063 2.728 10.550 -0.1108 -0.1844 -0.3075 10557TIP3 H188245 10.097 2.639 10.540 0.5119 0.1139 -0.9321 10557TIP3 H288246 9.975 2.725 10.512 0.6311 -0.0905 -2.1238 10558TIP3 OH288247 6.568 9.116 9.850 0.3006 -0.0828 0.5912 10558TIP3 H188248 6.555 9.089 9.941 0.4160 2.2798 1.3876 10558TIP3 H288249 6.646 9.069 9.822 0.6334 -0.3839 1.9411 10559TIP3 OH288250 7.630 2.015 0.829 0.4580 -0.8229 -0.1803 10559TIP3 H188251 7.544 2.011 0.873 0.7244 -2.6588 0.2310 10559TIP3 H288252 7.611 1.998 0.737 0.3023 -0.3490 -0.2431 10560TIP3 OH288253 0.632 0.748 8.991 0.2519 -0.1149 0.5044 10560TIP3 H188254 0.661 0.717 8.905 0.3031 2.4755 -0.5250 10560TIP3 H288255 0.668 0.685 9.053 -0.4229 -2.5060 -1.3920 10561TIP3 OH288256 4.410 5.915 1.423 0.5719 -0.8726 0.5589 10561TIP3 H188257 4.335 5.897 1.366 -1.0266 1.1024 1.8921 10561TIP3 H288258 4.405 6.008 1.442 4.0165 -0.4209 -0.0636 10562TIP3 OH288259 1.954 9.061 12.138 0.4676 0.3388 -0.1254 10562TIP3 H188260 2.008 9.025 12.068 -0.3905 0.1675 -0.7173 10562TIP3 H288261 1.864 9.040 12.112 0.1759 -0.7090 1.5662 10563TIP3 OH288262 8.748 4.306 12.794 0.0510 0.1368 -0.0638 10563TIP3 H188263 8.676 4.324 12.854 -0.6996 0.7445 -1.0960 10563TIP3 H288264 8.744 4.211 12.780 -0.7338 0.1944 -0.3055 10564TIP3 OH288265 1.200 5.601 9.349 -0.7565 0.5318 -0.0429 10564TIP3 H188266 1.224 5.618 9.258 -3.0293 -1.1920 -1.0496 10564TIP3 H288267 1.284 5.595 9.395 0.4361 1.9482 -1.8772 10565TIP3 OH288268 2.793 10.679 7.988 -0.0292 0.4669 0.1122 10565TIP3 H188269 2.774 10.600 7.937 -1.0120 1.9072 -1.8858 10565TIP3 H288270 2.867 10.655 8.044 -0.6138 -1.9929 -0.0577 10566TIP3 OH288271 0.592 3.468 2.990 -0.0529 0.1250 0.4323 10566TIP3 H188272 0.539 3.517 2.928 0.6091 -1.1895 -1.2846 10566TIP3 H288273 0.534 3.398 3.022 -0.3888 0.7924 1.3131 10567TIP3 OH288274 4.237 6.378 12.030 -0.0656 0.1526 0.2273 10567TIP3 H188275 4.224 6.285 12.012 -0.3900 0.2488 -0.0368 10567TIP3 H288276 4.177 6.423 11.971 0.7779 0.5712 -0.3294 10568TIP3 OH288277 11.207 2.508 0.135 -0.0442 -0.2353 0.5720 10568TIP3 H188278 11.232 2.528 0.045 -0.6425 0.4007 0.5380 10568TIP3 H288279 11.249 2.424 0.153 0.5684 -0.0847 -0.0937 10569TIP3 OH288280 10.895 0.610 2.855 0.2869 0.0457 0.3301 10569TIP3 H188281 10.832 0.654 2.798 -0.6198 1.3297 2.1879 10569TIP3 H288282 10.977 0.611 2.807 -0.4094 1.1603 -0.8834 10570TIP3 OH288283 2.483 9.246 3.455 0.1589 0.3676 0.5963 10570TIP3 H188284 2.460 9.337 3.438 -1.4084 -0.0579 0.2858 10570TIP3 H288285 2.466 9.201 3.372 -0.2884 -0.4212 1.1073 10571TIP3 OH288286 7.184 9.264 9.286 -0.0101 -0.3350 0.6965 10571TIP3 H188287 7.161 9.191 9.228 -0.7124 0.1537 0.3312 10571TIP3 H288288 7.231 9.325 9.229 0.4952 -0.4605 0.9780 10572TIP3 OH288289 0.257 0.890 2.640 0.1452 -0.0031 0.0643 10572TIP3 H188290 0.227 0.800 2.631 0.0623 0.0563 -0.2492 10572TIP3 H288291 0.250 0.927 2.552 -0.7137 0.5882 0.3649 10573TIP3 OH288292 7.514 10.900 3.207 -0.0781 0.3553 -0.1448 10573TIP3 H188293 7.516 10.941 3.294 1.1437 1.2540 -0.5612 10573TIP3 H288294 7.422 10.881 3.192 -0.3977 0.8202 1.0624 10574TIP3 OH288295 2.184 11.216 3.809 0.6997 0.5238 -0.0670 10574TIP3 H188296 2.268 11.172 3.815 0.7368 0.3034 -1.7855 10574TIP3 H288297 2.147 11.209 3.897 1.1989 -1.9539 0.0226 10575TIP3 OH288298 4.786 8.370 0.482 0.0678 -0.4787 -0.1175 10575TIP3 H188299 4.805 8.300 0.420 0.8597 0.2394 -0.7192 10575TIP3 H288300 4.789 8.328 0.568 -1.9055 -1.6631 -0.5759 10576TIP3 OH288301 5.672 4.252 9.865 -0.3555 0.3382 -0.0406 10576TIP3 H188302 5.635 4.197 9.796 -0.7368 0.6761 -0.1120 10576TIP3 H288303 5.765 4.231 9.866 -0.5758 -0.6675 0.2687 10577TIP3 OH288304 0.998 1.728 10.401 -0.0516 0.0235 -0.2037 10577TIP3 H188305 0.993 1.668 10.476 0.8227 -0.2035 -0.3192 10577TIP3 H288306 1.044 1.805 10.434 0.3698 -0.0917 -0.5156 10578TIP3 OH288307 8.328 5.546 11.651 -0.3993 -0.0076 -0.0184 10578TIP3 H188308 8.257 5.559 11.589 0.2002 -1.0694 -0.9617 10578TIP3 H288309 8.385 5.622 11.638 -0.7481 0.2467 -0.0887 10579TIP3 OH288310 3.953 10.766 8.385 -0.3490 0.2234 -0.3239 10579TIP3 H188311 4.027 10.722 8.344 -1.2182 -2.0067 0.3701 10579TIP3 H288312 3.948 10.851 8.341 2.3881 0.3226 -0.6046 10580TIP3 OH288313 5.714 7.186 2.023 -0.1995 -0.4937 0.5093 10580TIP3 H188314 5.670 7.169 2.106 -0.4744 1.9726 0.9418 10580TIP3 H288315 5.800 7.221 2.048 0.9605 -2.5089 -0.3203 10581TIP3 OH288316 3.175 6.825 11.098 0.1418 -0.3341 0.4421 10581TIP3 H188317 3.114 6.755 11.120 0.0519 -0.1691 0.7317 10581TIP3 H288318 3.225 6.791 11.024 -2.0600 0.5137 -1.5909 10582TIP3 OH288319 6.154 5.292 0.560 0.1824 -0.0371 0.0667 10582TIP3 H188320 6.242 5.299 0.523 0.6228 0.8646 1.2002 10582TIP3 H288321 6.113 5.221 0.511 1.3598 -0.1366 -0.8379 10583TIP3 OH288322 4.855 1.922 11.401 -0.8795 -0.3844 -0.2150 10583TIP3 H188323 4.820 2.010 11.414 -1.2092 -0.5555 0.0680 10583TIP3 H288324 4.846 1.880 11.486 -0.7747 -0.7119 -0.3662 10584TIP3 OH288325 3.692 7.158 11.819 -0.6369 -0.5298 -0.4421 10584TIP3 H188326 3.642 7.167 11.901 -0.3081 -0.3762 -0.2577 10584TIP3 H288327 3.717 7.248 11.797 1.7344 -0.8292 0.8173 10585TIP3 OH288328 2.778 9.099 11.165 0.1378 -0.3299 -0.0731 10585TIP3 H188329 2.803 9.077 11.075 -0.1003 -0.7552 -0.0363 10585TIP3 H288330 2.843 9.056 11.220 0.0177 -0.4495 -0.0237 10586TIP3 OH288331 5.306 9.437 2.474 -0.7824 0.4702 0.6502 10586TIP3 H188332 5.323 9.502 2.405 -4.2082 0.9492 0.0772 10586TIP3 H288333 5.307 9.353 2.428 1.5856 0.2429 1.0020 10587TIP3 OH288334 10.947 1.669 1.683 -0.1756 -0.1529 -0.1755 10587TIP3 H188335 10.934 1.748 1.735 0.0385 -0.4593 0.3514 10587TIP3 H288336 10.860 1.651 1.646 -0.3960 -0.0780 0.2924 10588TIP3 OH288337 10.406 1.059 10.713 -0.3910 -0.2096 -0.0557 10588TIP3 H188338 10.328 1.115 10.715 1.6605 2.9251 -0.7079 10588TIP3 H288339 10.405 1.019 10.626 -1.3896 -0.4873 0.0624 10589TIP3 OH288340 10.372 3.599 1.897 0.2111 -0.0346 0.4237 10589TIP3 H188341 10.347 3.507 1.899 -2.1671 0.4817 -1.4639 10589TIP3 H288342 10.364 3.629 1.987 0.4265 -1.5013 0.9448 10590TIP3 OH288343 10.932 11.300 4.021 0.2764 0.0204 0.4451 10590TIP3 H188344 10.962 11.390 4.034 0.8065 0.0823 -1.0344 10590TIP3 H288345 10.929 11.263 4.109 2.3840 0.7572 0.8846 10591TIP3 OH288346 4.463 0.677 2.598 -0.0212 -0.3942 -0.4190 10591TIP3 H188347 4.369 0.677 2.581 0.2207 0.5200 -2.0573 10591TIP3 H288348 4.486 0.769 2.606 1.0630 -0.4338 -2.4117 10592TIP3 OH288349 6.900 8.943 0.692 -0.2216 0.7798 0.1176 10592TIP3 H188350 6.933 8.878 0.754 -3.3409 1.3696 2.6664 10592TIP3 H288351 6.955 9.020 0.706 0.1435 0.3764 0.9934 10593TIP3 OH288352 0.040 5.657 2.340 -0.0657 -0.2089 -0.0074 10593TIP3 H188353 0.016 5.587 2.281 2.8903 -0.5649 -0.9891 10593TIP3 H288354 0.091 5.614 2.409 -2.0327 0.4310 1.9370 10594TIP3 OH288355 1.581 4.246 2.302 -0.3599 0.1696 0.0580 10594TIP3 H188356 1.625 4.330 2.314 0.3779 -0.4571 1.9871 10594TIP3 H288357 1.651 4.181 2.299 -1.0113 -0.6054 0.8574 10595TIP3 OH288358 8.442 6.547 12.246 0.2728 -0.0549 -0.8532 10595TIP3 H188359 8.433 6.584 12.334 -0.3772 1.7084 -1.6215 10595TIP3 H288360 8.391 6.604 12.190 2.1320 -0.0492 -2.6871 10596TIP3 OH288361 10.767 2.216 4.842 0.3228 0.3297 0.0534 10596TIP3 H188362 10.764 2.281 4.912 2.6770 -0.8746 1.3889 10596TIP3 H288363 10.858 2.217 4.812 -0.1004 -0.8531 -1.3847 10597TIP3 OH288364 2.904 3.802 9.841 -0.8469 0.5734 -0.0581 10597TIP3 H188365 2.974 3.794 9.905 -0.3589 -0.6416 -0.7119 10597TIP3 H288366 2.823 3.801 9.892 -0.5884 -2.5162 0.4763 10598TIP3 OH288367 8.278 1.723 3.528 0.2263 -0.3150 0.5484 10598TIP3 H188368 8.348 1.786 3.547 1.2157 -1.3805 0.5368 10598TIP3 H288369 8.282 1.660 3.600 -1.4384 0.1731 1.1208 10599TIP3 OH288370 8.042 4.831 12.579 -0.2838 -0.2102 -0.3319 10599TIP3 H188371 7.963 4.829 12.525 0.6298 0.4163 -1.7272 10599TIP3 H288372 8.071 4.740 12.584 -0.4252 -0.2806 -0.8063 10600TIP3 OH288373 3.087 5.405 5.054 -1.2598 -0.2593 -0.2518 10600TIP3 H188374 3.000 5.378 5.083 -2.4625 0.1472 -3.1589 10600TIP3 H288375 3.121 5.328 5.008 -0.8014 0.1454 -0.5928 10601TIP3 OH288376 0.903 4.769 2.706 0.2279 0.3949 0.0266 10601TIP3 H188377 0.991 4.732 2.700 0.6946 1.2412 1.1482 10601TIP3 H288378 0.918 4.861 2.729 -0.9086 1.0016 -1.5020 10602TIP3 OH288379 8.409 3.536 4.190 0.2035 -0.6914 -0.0305 10602TIP3 H188380 8.426 3.530 4.284 -1.4568 1.6884 0.5174 10602TIP3 H288381 8.358 3.458 4.169 0.4889 -1.1832 1.0625 10603TIP3 OH288382 1.563 8.253 10.073 -0.6398 0.0298 -0.1250 10603TIP3 H188383 1.607 8.235 10.157 -0.2240 0.3754 -0.2620 10603TIP3 H288384 1.540 8.167 10.039 2.1556 -0.3803 -1.2202 10604TIP3 OH288385 4.617 9.330 4.324 -0.3772 -0.2021 -0.0581 10604TIP3 H188386 4.529 9.341 4.359 -0.2226 1.7237 -0.1548 10604TIP3 H288387 4.604 9.297 4.235 -0.9297 -1.2652 0.4067 10605TIP3 OH288388 9.130 2.701 0.778 -0.0163 -0.1312 0.4206 10605TIP3 H188389 9.129 2.685 0.873 -0.5568 0.5439 0.5374 10605TIP3 H288390 9.054 2.757 0.762 -0.5219 -1.0595 -0.5717 10606TIP3 OH288391 3.624 3.685 9.957 -0.0258 0.2669 0.2492 10606TIP3 H188392 3.671 3.741 9.895 -1.1733 -0.7554 -1.6314 10606TIP3 H288393 3.680 3.608 9.967 -0.9167 -0.6878 -1.5389 10607TIP3 OH288394 1.550 6.773 1.302 -0.1379 0.1481 -0.3736 10607TIP3 H188395 1.507 6.858 1.308 -0.2288 0.4397 -3.3201 10607TIP3 H288396 1.618 6.775 1.369 -1.6487 1.5561 1.1925 10608TIP3 OH288397 0.130 9.993 3.377 0.3098 -0.0863 -0.5120 10608TIP3 H188398 0.151 9.931 3.307 2.2915 0.2861 -0.2986 10608TIP3 H288399 0.072 9.944 3.435 -0.2782 -0.8424 -1.7026 10609TIP3 OH288400 9.588 3.170 2.536 0.6955 -0.3168 -0.3426 10609TIP3 H188401 9.584 3.201 2.626 0.5998 -0.0035 -0.4532 10609TIP3 H288402 9.651 3.229 2.493 -0.0083 0.1730 -0.7242 10610TIP3 OH288403 1.049 7.048 10.398 -0.5971 0.3173 -0.2016 10610TIP3 H188404 1.067 7.138 10.370 2.3784 -0.1731 -0.1219 10610TIP3 H288405 1.078 7.045 10.489 -2.3986 -0.3084 0.4011 10611TIP3 OH288406 3.921 5.725 1.469 0.0679 0.7049 0.2537 10611TIP3 H188407 3.833 5.701 1.438 -0.3142 2.0394 0.2393 10611TIP3 H288408 3.980 5.663 1.425 -0.9194 -0.8279 0.9775 10612TIP3 OH288409 0.112 6.534 3.096 0.3968 0.3776 0.1317 10612TIP3 H188410 0.126 6.596 3.024 -1.0044 0.7818 0.1862 10612TIP3 H288411 0.157 6.454 3.067 1.4567 1.1130 -0.3345 10613TIP3 OH288412 4.353 9.526 11.336 -0.0392 0.3374 0.1590 10613TIP3 H188413 4.394 9.514 11.422 0.4308 -1.3432 -0.2675 10613TIP3 H288414 4.426 9.539 11.276 -0.3221 0.6220 -0.1297 10614TIP3 OH288415 1.568 10.627 3.648 -0.3977 -0.1578 0.0498 10614TIP3 H188416 1.589 10.659 3.561 -1.4750 -2.6625 -1.2473 10614TIP3 H288417 1.618 10.683 3.708 3.0808 -0.4680 -2.2974 10615TIP3 OH288418 11.774 4.448 10.482 -0.2876 -1.0618 -0.0516 10615TIP3 H188419 11.865 4.422 10.468 -0.0153 -0.2859 0.2366 10615TIP3 H288420 11.779 4.525 10.538 -0.9477 0.6336 -2.1520 10616TIP3 OH288421 8.325 3.359 2.040 -0.5363 -0.5915 -0.0985 10616TIP3 H188422 8.294 3.398 2.121 -0.5418 -0.4097 -0.1868 10616TIP3 H288423 8.247 3.354 1.984 -0.1055 1.6941 -1.0601 10617TIP3 OH288424 6.677 0.895 2.823 0.1132 0.4423 0.2871 10617TIP3 H188425 6.608 0.829 2.815 1.1282 -0.5208 -1.2517 10617TIP3 H288426 6.707 0.887 2.914 -1.5095 0.6132 0.8630 10618TIP3 OH288427 2.075 6.557 3.220 -0.2812 -0.8209 -0.2702 10618TIP3 H188428 1.984 6.543 3.248 -1.1164 2.9136 -0.5993 10618TIP3 H288429 2.072 6.542 3.125 -1.7339 3.1448 -1.0497 10619TIP3 OH288430 3.579 0.975 3.863 -0.3053 0.7233 0.4348 10619TIP3 H188431 3.649 0.930 3.815 0.2383 -0.1070 1.9360 10619TIP3 H288432 3.623 1.048 3.906 -0.9982 2.1402 -1.1719 10620TIP3 OH288433 10.688 11.621 0.672 -0.3705 -0.0308 0.3183 10620TIP3 H188434 10.678 11.550 0.735 -0.6604 -0.0090 0.2950 10620TIP3 H288435 10.777 11.610 0.638 -0.6737 -0.8357 -0.2293 10621TIP3 OH288436 2.541 10.065 11.394 -0.3339 -0.3483 -0.5239 10621TIP3 H188437 2.465 10.079 11.449 -0.9962 0.8312 -1.6900 10621TIP3 H288438 2.604 10.020 11.451 -1.6204 -0.7116 0.6598 10622TIP3 OH288439 8.808 2.022 11.967 0.2043 0.5168 -0.2310 10622TIP3 H188440 8.787 2.036 11.874 -3.9885 2.6880 0.7724 10622TIP3 H288441 8.787 1.930 11.982 -0.3783 0.4646 -1.2092 10623TIP3 OH288442 9.124 3.576 1.957 0.5518 -0.7904 -0.8158 10623TIP3 H188443 9.135 3.590 2.051 -2.6346 1.1573 -0.6103 10623TIP3 H288444 9.129 3.481 1.946 0.2894 -1.0970 1.4184 10624TIP3 OH288445 1.351 6.580 3.216 0.1111 -0.8518 0.5089 10624TIP3 H188446 1.290 6.580 3.142 -0.0450 0.7095 0.5998 10624TIP3 H288447 1.356 6.489 3.243 -1.7129 -1.1153 0.1080 10625TIP3 OH288448 11.352 0.899 3.783 0.6083 -0.0908 0.1403 10625TIP3 H188449 11.436 0.872 3.821 -0.2543 -2.5643 0.4866 10625TIP3 H288450 11.310 0.817 3.759 -2.2553 0.9738 1.1197 10626TIP3 OH288451 5.034 1.312 11.042 -0.0724 0.6885 -0.5261 10626TIP3 H188452 5.067 1.279 11.126 -0.2640 2.8506 0.4540 10626TIP3 H288453 4.941 1.326 11.056 -0.1708 0.7809 -1.2234 10627TIP3 OH288454 11.163 9.162 8.445 0.0759 -0.6575 -1.5284 10627TIP3 H188455 11.175 9.210 8.363 1.9681 -1.2801 -1.6643 10627TIP3 H288456 11.085 9.108 8.430 -1.5471 1.5842 -1.7030 10628TIP3 OH288457 9.304 8.182 0.157 -0.7694 1.2116 -0.3420 10628TIP3 H188458 9.392 8.190 0.193 -0.5277 0.5860 -0.7791 10628TIP3 H288459 9.308 8.106 0.100 -1.4240 1.5573 -0.8700 10629TIP3 OH288460 10.575 4.537 3.626 -0.2875 -0.0930 0.3704 10629TIP3 H188461 10.660 4.493 3.619 0.6046 1.7848 -1.6705 10629TIP3 H288462 10.582 4.590 3.706 -0.5246 -1.7815 1.5680 10630TIP3 OH288463 3.360 5.134 10.376 -0.2834 0.2104 -0.7027 10630TIP3 H188464 3.360 5.061 10.314 2.1823 0.5732 -1.2098 10630TIP3 H288465 3.399 5.207 10.328 -0.7124 1.2590 0.4793 10631TIP3 OH288466 10.171 1.139 3.160 -0.6918 0.0866 0.2867 10631TIP3 H188467 10.151 1.214 3.215 -1.1482 -1.1457 1.8762 10631TIP3 H288468 10.086 1.096 3.146 -0.1416 -1.5574 1.6266 10632TIP3 OH288469 6.396 11.553 10.171 0.0526 -0.6646 1.2273 10632TIP3 H188470 6.426 11.480 10.225 -0.3122 -2.3386 -0.7115 10632TIP3 H288471 6.351 11.611 10.232 0.5529 -1.9323 2.8707 10633TIP3 OH288472 4.631 0.596 2.349 -0.0202 -0.5059 0.2964 10633TIP3 H188473 4.592 0.626 2.432 0.2210 0.4658 0.0690 10633TIP3 H288474 4.705 0.654 2.335 -0.2775 -0.4268 -0.7933 10634TIP3 OH288475 3.790 9.524 9.427 0.1077 0.5068 0.0349 10634TIP3 H188476 3.827 9.455 9.481 -3.0347 0.2603 2.1705 10634TIP3 H288477 3.757 9.589 9.489 -1.5623 1.4001 -1.6457 10635TIP3 OH288478 0.243 11.049 10.726 0.4901 0.1479 -0.2150 10635TIP3 H188479 0.300 11.126 10.724 -2.8706 2.9190 -0.0492 10635TIP3 H288480 0.222 11.032 10.634 -0.5872 1.0095 -0.1496 10636TIP3 OH288481 5.713 1.421 0.489 0.0231 0.3238 0.6068 10636TIP3 H188482 5.687 1.430 0.580 -3.8119 -1.4265 -0.1133 10636TIP3 H288483 5.643 1.463 0.440 -0.1683 -2.2186 -1.5574 10637TIP3 OH288484 0.474 0.541 3.306 0.3053 -0.1291 0.0987 10637TIP3 H188485 0.443 0.454 3.280 -0.1363 0.0496 0.0206 10637TIP3 H288486 0.452 0.548 3.398 -1.0655 0.4962 -0.2563 10638TIP3 OH288487 11.007 11.674 3.129 0.3826 0.9393 -0.2954 10638TIP3 H188488 10.986 11.580 3.128 0.0156 1.0262 -1.5652 10638TIP3 H288489 10.922 11.717 3.138 0.4964 1.1773 -0.3726 10639TIP3 OH288490 0.816 8.444 11.532 0.4445 0.4732 -0.1315 10639TIP3 H188491 0.735 8.420 11.487 -0.2124 1.6132 0.3998 10639TIP3 H288492 0.842 8.365 11.579 -0.9953 0.3884 0.5945 10640TIP3 OH288493 3.036 7.874 10.295 0.5216 -0.5669 0.4712 10640TIP3 H188494 2.945 7.888 10.272 0.4381 1.8876 1.8305 10640TIP3 H288495 3.085 7.896 10.216 -0.0083 -4.6222 -1.2027 10641TIP3 OH288496 2.677 2.046 11.584 0.0055 0.1749 -0.6599 10641TIP3 H188497 2.675 2.003 11.669 0.0413 1.6664 0.1181 10641TIP3 H288498 2.641 1.980 11.524 2.7589 -2.0488 -0.0766 10642TIP3 OH288499 10.067 3.063 3.235 0.2846 -0.3019 -0.4668 10642TIP3 H188500 9.980 3.104 3.239 0.3014 -0.3282 0.3341 10642TIP3 H288501 10.048 2.969 3.232 0.2883 -0.3344 0.3233 10643TIP3 OH288502 2.401 3.494 10.133 0.0069 -0.5507 0.3978 10643TIP3 H188503 2.366 3.575 10.094 0.4788 0.2564 1.5870 10643TIP3 H288504 2.360 3.424 10.082 -0.9361 0.4201 -0.2448 10644TIP3 OH288505 11.199 6.374 8.044 -0.3072 -0.0192 -0.0488 10644TIP3 H188506 11.139 6.410 7.980 -0.0879 1.0388 0.3207 10644TIP3 H288507 11.152 6.381 8.127 0.0862 0.2498 0.1528 10645TIP3 OH288508 1.324 6.080 12.880 0.5771 -0.2766 -0.7577 10645TIP3 H188509 1.260 6.124 12.824 1.9405 1.0735 -1.3623 10645TIP3 H288510 1.273 6.021 12.935 -1.1643 0.7627 -1.1894 10646TIP3 OH288511 11.688 3.984 10.787 -0.4381 -0.2581 -0.3122 10646TIP3 H188512 11.723 4.055 10.842 -0.6670 0.5030 -1.1265 10646TIP3 H288513 11.673 4.025 10.702 0.0852 -1.4573 -1.0158 10647TIP3 OH288514 2.973 4.973 11.025 0.5942 -0.0285 -0.0038 10647TIP3 H188515 3.054 5.020 11.042 1.2376 -0.3293 -2.0283 10647TIP3 H288516 3.001 4.891 10.985 -0.7292 0.0427 -1.1343 10648TIP3 OH288517 11.127 0.056 1.408 -0.6236 0.1459 0.3409 10648TIP3 H188518 11.048 0.008 1.382 -0.9442 1.2941 -0.9379 10648TIP3 H288519 11.198 -0.007 1.398 -1.2817 -0.6806 0.7582 10649TIP3 OH288520 5.540 6.406 9.175 -0.1407 0.0405 -0.4903 10649TIP3 H188521 5.610 6.466 9.200 1.0649 -1.2736 -0.5449 10649TIP3 H288522 5.477 6.409 9.247 2.3032 -2.2393 2.0079 10650TIP3 OH288523 7.562 4.957 2.214 -0.0303 0.0408 0.1127 10650TIP3 H188524 7.647 4.915 2.229 -0.4585 -0.9632 -0.1960 10650TIP3 H288525 7.552 4.956 2.119 -1.5448 -2.2871 0.2119 10651TIP3 OH288526 10.460 5.524 11.072 0.5249 0.3816 0.5184 10651TIP3 H188527 10.465 5.543 10.979 -0.0659 -0.6561 0.2630 10651TIP3 H288528 10.402 5.592 11.107 1.1211 1.0533 0.2270 10652TIP3 OH288529 5.953 4.920 7.805 -0.0075 0.0823 -0.4071 10652TIP3 H188530 6.043 4.911 7.776 0.3450 1.4992 0.1686 10652TIP3 H288531 5.951 5.004 7.852 -1.7631 0.4367 -1.0324 10653TIP3 OH288532 2.606 0.475 4.298 -0.2779 0.1176 0.5160 10653TIP3 H188533 2.608 0.533 4.374 -3.2590 -0.0422 0.8372 10653TIP3 H288534 2.539 0.410 4.320 1.0361 -1.8481 -0.9681 10654TIP3 OH288535 5.816 4.938 4.136 -0.2663 -0.4747 0.1890 10654TIP3 H188536 5.785 5.025 4.159 -2.6242 -1.3069 0.4083 10654TIP3 H288537 5.830 4.894 4.219 -0.7159 -0.8161 0.0921 10655TIP3 OH288538 4.241 3.039 12.300 -0.1262 -0.6338 -0.0983 10655TIP3 H188539 4.285 2.964 12.341 0.4324 -0.4849 -0.4168 10655TIP3 H288540 4.182 3.073 12.368 -0.6011 -1.5332 -0.0437 10656TIP3 OH288541 9.091 8.986 4.774 0.2752 0.2456 -0.1508 10656TIP3 H188542 9.048 8.912 4.732 1.4610 -0.0571 -0.8753 10656TIP3 H288543 9.020 9.047 4.793 -0.5596 -0.5499 -0.6381 10657TIP3 OH288544 11.062 1.538 0.646 -0.1932 -0.4832 -0.1330 10657TIP3 H188545 11.110 1.616 0.675 0.0757 -0.9023 0.5380 10657TIP3 H288546 11.002 1.572 0.579 1.7461 -0.1009 -1.7813 10658TIP3 OH288547 9.572 6.807 3.531 -1.1287 -0.4359 0.0023 10658TIP3 H188548 9.551 6.781 3.441 -1.1747 1.1976 -0.4910 10658TIP3 H288549 9.617 6.891 3.521 1.2066 -1.4428 1.3556 10659TIP3 OH288550 9.762 0.721 8.434 0.3673 0.0850 0.0638 10659TIP3 H188551 9.694 0.781 8.404 0.2337 0.1064 0.4018 10659TIP3 H288552 9.796 0.680 8.354 -0.6853 -0.6182 -0.0321 10660TIP3 OH288553 5.179 10.152 2.758 -0.4318 0.0316 -0.0176 10660TIP3 H188554 5.222 10.067 2.770 -0.6374 -0.2019 -0.8609 10660TIP3 H288555 5.140 10.147 2.671 0.9896 1.5978 -0.7989 10661TIP3 OH288556 7.832 1.507 0.775 0.2037 0.0514 0.1493 10661TIP3 H188557 7.806 1.434 0.720 3.2064 -0.8067 -0.2877 10661TIP3 H288558 7.832 1.583 0.717 -1.2407 0.1264 0.1991 10662TIP3 OH288559 9.061 4.924 10.690 -0.9229 0.1747 -0.4715 10662TIP3 H188560 9.102 4.988 10.633 0.5669 -0.0155 0.3167 10662TIP3 H288561 9.047 4.847 10.634 0.9352 -0.1723 -0.5239 10663TIP3 OH288562 11.738 5.819 2.428 0.2469 -0.0012 0.1865 10663TIP3 H188563 11.718 5.765 2.505 1.1941 -1.3849 -0.4993 10663TIP3 H288564 11.806 5.770 2.381 -0.0805 0.9652 -1.3676 10664TIP3 OH288565 8.409 9.699 8.796 -0.3611 -0.0704 -0.0397 10664TIP3 H188566 8.496 9.661 8.791 -0.0468 0.7192 -0.6169 10664TIP3 H288567 8.377 9.699 8.706 0.2073 2.2907 -0.2994 10665TIP3 OH288568 8.864 7.028 3.463 -0.5953 0.0276 0.0781 10665TIP3 H188569 8.840 6.993 3.549 -1.4152 2.3557 0.8771 10665TIP3 H288570 8.918 7.105 3.483 -1.9400 1.4282 -1.4098 10666TIP3 OH288571 1.990 7.236 12.284 0.2532 0.3979 -0.5710 10666TIP3 H188572 1.967 7.146 12.307 2.5167 0.2361 1.5742 10666TIP3 H288573 1.908 7.285 12.293 -0.7238 -1.1969 -0.3469 10667TIP3 OH288574 4.746 0.326 2.537 0.8931 -0.2530 -0.1835 10667TIP3 H188575 4.703 0.340 2.453 0.1533 0.5645 0.3118 10667TIP3 H288576 4.731 0.234 2.557 -1.9360 0.2892 0.6423 10668TIP3 OH288577 4.004 7.753 1.536 0.0029 0.0210 0.2161 10668TIP3 H188578 3.952 7.723 1.610 -0.0861 2.5793 1.2909 10668TIP3 H288579 4.069 7.683 1.522 -1.1364 -1.3431 1.4770 10669TIP3 OH288580 9.830 8.626 3.805 -0.2732 0.0392 0.4425 10669TIP3 H188581 9.775 8.704 3.805 -0.1203 0.1493 0.5610 10669TIP3 H288582 9.769 8.552 3.809 -0.5071 0.0896 -1.3962 10670TIP3 OH288583 3.434 3.494 0.908 0.2294 0.0981 -0.2939 10670TIP3 H188584 3.451 3.490 1.002 1.8840 0.8829 -0.5168 10670TIP3 H288585 3.507 3.545 0.873 1.9609 -3.5077 -2.5592 10671TIP3 OH288586 2.056 9.314 8.714 -0.6947 -0.5996 -0.1558 10671TIP3 H188587 1.970 9.273 8.725 0.5510 -3.7658 -1.0983 10671TIP3 H288588 2.050 9.362 8.632 -0.9802 -2.6147 -1.3593 10672TIP3 OH288589 11.437 10.275 1.474 -0.2763 -0.0444 -0.0866 10672TIP3 H188590 11.365 10.226 1.435 -0.5585 1.8872 -2.2077 10672TIP3 H288591 11.487 10.309 1.400 0.3145 2.1864 1.2225 10673TIP3 OH288592 4.121 10.200 12.585 0.5181 0.3047 0.0986 10673TIP3 H188593 4.151 10.291 12.591 0.4359 0.3226 0.2342 10673TIP3 H288594 4.061 10.199 12.511 0.2226 0.4429 0.3320 10674TIP3 OH288595 1.395 2.459 10.353 -0.1355 0.0142 0.1843 10674TIP3 H188596 1.357 2.484 10.269 2.4297 0.4760 -0.9335 10674TIP3 H288597 1.386 2.364 10.356 0.9554 -0.1696 -1.3106 10675TIP3 OH288598 5.515 7.891 12.456 -0.0834 0.3416 0.5659 10675TIP3 H188599 5.430 7.848 12.443 1.0278 -1.7742 -0.1267 10675TIP3 H288600 5.521 7.954 12.385 -0.0144 -1.3637 -1.0194 10676TIP3 OH288601 7.256 0.139 1.520 0.1504 0.6441 0.2950 10676TIP3 H188602 7.204 0.185 1.586 1.1709 -0.2162 1.7517 10676TIP3 H288603 7.271 0.052 1.558 1.5858 0.4608 -0.6250 10677TIP3 OH288604 3.273 7.415 3.946 0.1802 0.1084 -0.0276 10677TIP3 H188605 3.189 7.461 3.952 0.4265 0.6053 -0.3831 10677TIP3 H288606 3.279 7.388 3.855 -0.1512 -1.0089 0.2586 10678TIP3 OH288607 9.387 7.058 9.615 -0.4538 -0.3662 0.1197 10678TIP3 H188608 9.295 7.066 9.592 -0.7730 0.5138 1.5963 10678TIP3 H288609 9.414 7.146 9.639 -0.6609 -1.3336 4.7412 10679TIP3 OH288610 5.874 3.187 1.529 0.1272 -1.0540 -0.3183 10679TIP3 H188611 5.920 3.230 1.601 1.4222 -0.0998 -1.6688 10679TIP3 H288612 5.787 3.227 1.529 0.3097 -0.6480 0.3378 10680TIP3 OH288613 8.881 2.256 12.693 -0.0756 0.3696 -0.2221 10680TIP3 H188614 8.903 2.163 12.700 -1.5204 0.0596 0.5911 10680TIP3 H288615 8.932 2.298 12.762 -0.8135 -0.1117 0.6357 10681TIP3 OH288616 8.320 11.163 4.086 0.0145 0.1290 0.0222 10681TIP3 H188617 8.394 11.114 4.049 -0.3305 0.3080 -0.9289 10681TIP3 H288618 8.356 11.203 4.165 0.9101 0.1103 -0.3567 10682TIP3 OH288619 7.499 10.508 1.116 0.1464 0.4772 0.1273 10682TIP3 H188620 7.575 10.490 1.061 0.3694 1.6709 0.0018 10682TIP3 H288621 7.431 10.448 1.086 1.4425 -1.6610 1.2170 10683TIP3 OH288622 5.375 2.773 10.605 0.1698 0.2831 -0.3888 10683TIP3 H188623 5.316 2.715 10.558 2.1062 -2.3701 0.1956 10683TIP3 H288624 5.320 2.845 10.636 -2.4103 -1.2828 -1.0766 10684TIP3 OH288625 3.454 3.724 -0.007 -0.2716 0.8529 0.0977 10684TIP3 H188626 3.463 3.678 0.077 -2.4024 1.6480 0.8469 10684TIP3 H288627 3.387 3.791 0.010 0.2332 1.9426 -1.8905 10685TIP3 OH288628 0.059 8.863 3.121 -0.2901 -0.2965 0.2568 10685TIP3 H188629 0.083 8.880 3.213 1.6334 2.2728 -0.5936 10685TIP3 H288630 0.141 8.833 3.081 -0.1825 1.8387 -1.2700 10686TIP3 OH288631 7.686 3.611 9.435 0.0406 0.9246 0.2005 10686TIP3 H188632 7.745 3.626 9.361 3.9916 -2.3564 2.2548 10686TIP3 H288633 7.700 3.685 9.493 1.4628 0.7122 0.1705 10687TIP3 OH288634 6.206 6.746 10.605 -0.4220 0.3324 0.2433 10687TIP3 H188635 6.296 6.724 10.626 -0.9269 0.0069 2.3100 10687TIP3 H288636 6.193 6.834 10.640 -1.3195 -0.2332 1.4033 10688TIP3 OH288637 3.214 10.607 11.609 0.0981 0.0421 -0.4673 10688TIP3 H188638 3.249 10.594 11.521 -0.1928 1.2136 -0.7809 10688TIP3 H288639 3.119 10.603 11.599 0.0750 -0.3412 -0.1173 10689TIP3 OH288640 5.813 0.940 0.091 -0.1881 0.3336 -0.4365 10689TIP3 H188641 5.731 0.913 0.049 0.3926 -0.1521 -1.2856 10689TIP3 H288642 5.785 0.986 0.170 -1.2917 0.6219 -0.9703 10690TIP3 OH288643 10.320 7.744 12.107 -0.0511 -0.1588 0.1332 10690TIP3 H188644 10.376 7.817 12.079 -2.2994 1.1264 -1.3656 10690TIP3 H288645 10.333 7.677 12.041 -1.4644 0.8236 -1.2168 10691TIP3 OH288646 8.863 4.087 4.135 -0.0072 0.2080 -0.0714 10691TIP3 H188647 8.849 4.176 4.104 -0.3112 0.4634 0.7594 10691TIP3 H288648 8.922 4.096 4.210 -0.6671 -0.1964 0.5177 10692TIP3 OH288649 6.357 1.138 12.771 -0.2103 0.5170 0.4384 10692TIP3 H188650 6.343 1.060 12.825 1.1696 0.0890 0.2028 10692TIP3 H288651 6.452 1.145 12.762 -0.3758 0.9741 -1.3443 10693TIP3 OH288652 4.430 2.125 3.098 -0.1896 0.7510 0.5135 10693TIP3 H188653 4.523 2.143 3.089 0.4130 -1.2043 1.9633 10693TIP3 H288654 4.398 2.194 3.157 0.8347 0.2611 1.6946 10694TIP3 OH288655 10.492 10.598 11.867 0.3617 -0.0672 0.1035 10694TIP3 H188656 10.420 10.597 11.804 0.8652 0.2144 -0.4850 10694TIP3 H288657 10.497 10.508 11.900 1.0960 -0.6197 -1.4342 10695TIP3 OH288658 7.413 5.892 2.437 0.3516 0.2107 0.3983 10695TIP3 H188659 7.423 5.985 2.417 -0.3214 0.5578 1.5598 10695TIP3 H288660 7.453 5.881 2.523 2.3278 -1.0391 -0.6211 10696TIP3 OH288661 3.237 8.065 2.510 0.0276 -0.0276 0.1314 10696TIP3 H188662 3.263 8.038 2.598 1.8278 0.7184 -0.1316 10696TIP3 H288663 3.248 7.987 2.456 1.8518 0.2473 0.0350 10697TIP3 OH288664 11.929 8.003 2.501 0.0970 -0.2862 -0.2151 10697TIP3 H188665 11.943 7.953 2.421 0.2476 -1.3779 0.4738 10697TIP3 H288666 11.836 8.027 2.497 -0.1587 -1.2358 -0.2224 10698TIP3 OH288667 6.698 0.822 3.109 0.1849 -0.3540 -0.3066 10698TIP3 H188668 6.763 0.755 3.085 0.6553 -0.0382 0.0579 10698TIP3 H288669 6.690 0.814 3.204 -0.6806 -0.7161 -0.4092 10699TIP3 OH288670 0.110 10.566 10.863 -0.1764 -0.2898 -0.1473 10699TIP3 H188671 0.110 10.617 10.944 1.6004 1.7347 -1.3324 10699TIP3 H288672 0.184 10.506 10.872 -1.9307 -2.4467 1.0074 10700TIP3 OH288673 6.562 5.648 11.068 0.2350 0.4340 0.6714 10700TIP3 H188674 6.604 5.676 11.150 2.2743 -1.0485 0.2207 10700TIP3 H288675 6.596 5.710 11.002 0.9667 -0.1694 0.4712 10701TIP3 OH288676 4.708 8.821 0.499 -0.6988 -0.2453 -0.3754 10701TIP3 H188677 4.626 8.834 0.548 0.6139 1.3187 1.5478 10701TIP3 H288678 4.701 8.881 0.425 -1.0102 0.3936 0.1598 10702TIP3 OH288679 0.785 8.926 2.884 -0.4794 -0.4327 -0.2761 10702TIP3 H188680 0.694 8.947 2.867 -0.8801 -1.1126 0.9508 10702TIP3 H288681 0.819 9.001 2.933 -0.2183 0.0523 -1.1710 10703TIP3 OH288682 0.037 10.828 11.721 0.2387 0.0123 -0.3727 10703TIP3 H188683 0.026 10.734 11.739 1.9034 0.1857 1.9355 10703TIP3 H288684 -0.047 10.867 11.745 0.1366 -0.6885 0.4531 10704TIP3 OH288685 8.192 5.276 3.184 0.0327 -0.2812 -0.0621 10704TIP3 H188686 8.208 5.184 3.205 -2.4688 -0.9251 -0.6388 10704TIP3 H288687 8.122 5.302 3.244 -2.2753 -0.0713 -2.6639 10705TIP3 OH288688 3.962 3.973 12.100 -0.0257 0.0526 -0.3209 10705TIP3 H188689 4.038 4.031 12.092 0.3344 -0.2990 0.4908 10705TIP3 H288690 3.994 3.889 12.067 0.8029 -0.8275 2.4401 10706TIP3 OH288691 10.181 10.269 9.304 -0.6224 -0.0659 -0.8072 10706TIP3 H188692 10.238 10.307 9.371 -0.7598 -0.0749 -0.6849 10706TIP3 H288693 10.115 10.221 9.353 -1.7865 1.3879 -0.8769 10707TIP3 OH288694 4.783 0.267 4.409 0.2566 0.2580 -1.0360 10707TIP3 H188695 4.830 0.310 4.481 0.2858 0.6244 -1.2716 10707TIP3 H288696 4.775 0.176 4.437 0.7969 0.2668 -0.8361 10708TIP3 OH288697 7.008 8.639 10.457 0.0480 -0.3428 0.1547 10708TIP3 H188698 7.051 8.636 10.542 -1.0483 -0.2895 0.7312 10708TIP3 H288699 7.063 8.585 10.400 1.2720 0.3439 0.6567 10709TIP3 OH288700 4.143 9.398 9.915 -0.2144 -0.1257 0.2304 10709TIP3 H188701 4.074 9.351 9.962 -0.4552 0.4042 0.4037 10709TIP3 H288702 4.189 9.448 9.982 0.4341 -0.5862 0.1378 10710TIP3 OH288703 7.752 1.132 9.468 -0.0176 0.0670 0.0465 10710TIP3 H188704 7.669 1.120 9.421 0.4375 -0.3134 -0.6729 10710TIP3 H288705 7.803 1.190 9.412 -0.0621 0.9011 0.8386 10711TIP3 OH288706 2.418 7.874 4.088 0.1905 -0.7416 -0.4232 10711TIP3 H188707 2.339 7.888 4.139 0.2634 -1.4627 -0.0941 10711TIP3 H288708 2.387 7.841 4.004 0.1292 -0.7129 -0.4119 10712TIP3 OH288709 5.458 5.317 10.117 0.0206 0.0477 0.0908 10712TIP3 H188710 5.365 5.295 10.116 0.0091 0.1096 -0.8376 10712TIP3 H288711 5.488 5.303 10.028 0.2872 2.5497 -0.3052 10713TIP3 OH288712 2.065 9.753 1.868 -0.6717 -0.4437 0.0096 10713TIP3 H188713 2.042 9.699 1.943 -1.2009 -0.0052 0.1703 10713TIP3 H288714 1.981 9.787 1.836 -0.5390 -1.2252 -1.2449 10714TIP3 OH288715 11.765 1.914 10.289 -0.4792 -0.1750 -0.0645 10714TIP3 H188716 11.779 2.006 10.266 -0.8015 -0.4965 -1.6291 10714TIP3 H288717 11.671 1.901 10.283 -0.2714 -1.1002 -1.9432 10715TIP3 OH288718 8.465 5.775 3.806 0.4397 0.0174 0.3254 10715TIP3 H188719 8.462 5.866 3.837 -0.4912 0.3082 -0.5437 10715TIP3 H288720 8.380 5.739 3.831 0.5073 -0.3719 0.0040 10716TIP3 OH288721 7.742 7.128 3.505 -0.3530 -0.2515 -0.1985 10716TIP3 H188722 7.718 7.106 3.595 -0.3435 1.9125 0.3703 10716TIP3 H288723 7.683 7.200 3.481 0.6969 0.2539 -1.3654 10717TIP3 OH288724 1.837 2.838 4.670 -0.0083 0.3019 -0.0297 10717TIP3 H188725 1.855 2.828 4.764 2.8098 1.6773 -0.3115 10717TIP3 H288726 1.843 2.932 4.654 1.1630 -0.0219 -1.8299 10718TIP3 OH288727 9.857 4.218 0.174 0.6599 0.3030 -0.4510 10718TIP3 H188728 9.762 4.209 0.178 0.7156 -0.0863 0.1445 10718TIP3 H288729 9.878 4.284 0.239 1.0000 -1.3907 1.2612 10719TIP3 OH288730 2.418 10.179 0.631 0.2857 -0.1820 0.0874 10719TIP3 H188731 2.368 10.101 0.609 -1.0925 0.6138 0.2744 10719TIP3 H288732 2.450 10.212 0.547 0.2913 -0.5668 -0.0606 10720TIP3 OH288733 9.963 3.751 11.488 -0.2191 0.3900 0.3409 10720TIP3 H188734 9.922 3.837 11.496 0.3151 0.5014 2.3614 10720TIP3 H288735 10.057 3.769 11.494 -0.0699 -0.2830 0.1573 10721TIP3 OH288736 8.090 6.815 1.777 0.6540 0.0738 0.1357 10721TIP3 H188737 8.123 6.870 1.848 3.5189 -0.7843 -0.3986 10721TIP3 H288738 8.111 6.864 1.698 -1.7556 0.6298 -0.2345 10722TIP3 OH288739 3.867 10.705 12.012 -0.1132 -0.1777 0.5613 10722TIP3 H188740 3.847 10.687 11.920 -0.2226 -0.3549 0.6225 10722TIP3 H288741 3.950 10.753 12.008 0.8731 -1.8143 0.4791 10723TIP3 OH288742 6.002 4.402 0.712 -0.3142 0.3764 0.6725 10723TIP3 H188743 5.998 4.456 0.633 -0.3026 -0.5192 0.0527 10723TIP3 H288744 6.022 4.314 0.681 -1.2979 -0.2033 1.5767 10724TIP3 OH288745 6.639 5.068 12.127 -0.0313 0.0440 -0.2637 10724TIP3 H188746 6.735 5.063 12.135 -0.1670 -2.1914 0.7972 10724TIP3 H288747 6.623 5.150 12.081 2.2858 1.7261 1.6368 10725TIP3 OH288748 1.462 2.079 10.631 0.5735 0.5287 -0.3094 10725TIP3 H188749 1.539 2.106 10.582 2.4929 2.3909 3.3056 10725TIP3 H288750 1.393 2.140 10.604 1.5907 1.5605 -0.6433 10726TIP3 OH288751 4.286 1.899 2.691 0.0427 0.1556 0.3047 10726TIP3 H188752 4.317 1.926 2.605 2.5682 -0.8902 0.8037 10726TIP3 H288753 4.366 1.879 2.741 -1.4008 -2.3737 1.8495 10727TIP3 OH288754 1.366 11.919 4.411 -0.5333 -0.4092 -0.4141 10727TIP3 H188755 1.455 11.901 4.443 -0.3989 -1.2200 -1.2224 10727TIP3 H288756 1.360 11.871 4.328 -2.1852 -1.4450 0.2689 10728TIP3 OH288757 11.332 1.853 12.250 -0.1945 -0.2625 -0.1050 10728TIP3 H188758 11.369 1.899 12.174 0.1152 -0.3210 0.0111 10728TIP3 H288759 11.324 1.762 12.220 -0.8415 -0.1326 -0.3472 10729TIP3 OH288760 9.731 8.873 9.186 0.0888 0.2529 0.6358 10729TIP3 H188761 9.656 8.842 9.135 -0.5518 0.9755 1.1278 10729TIP3 H288762 9.788 8.796 9.194 -1.2868 -0.7247 1.5095 10730TIP3 OH288763 8.162 6.126 8.528 0.2017 0.1018 0.0080 10730TIP3 H188764 8.245 6.129 8.480 -0.1817 1.4917 -0.6276 10730TIP3 H288765 8.098 6.163 8.468 -0.3949 1.3908 1.3655 10731TIP3 OH288766 1.372 6.065 1.297 -0.0805 0.3534 -0.4891 10731TIP3 H188767 1.323 6.062 1.215 -1.0431 1.8889 -0.0172 10731TIP3 H288768 1.436 6.135 1.285 -0.0480 0.4075 -0.0377 10732TIP3 OH288769 3.450 2.649 1.360 0.3395 -0.0294 -0.0871 10732TIP3 H188770 3.532 2.694 1.381 0.5999 -0.4423 -0.2128 10732TIP3 H288771 3.386 2.719 1.350 0.4293 0.2484 1.0913 10733TIP3 OH288772 8.941 4.436 12.657 0.2634 -0.2641 0.6936 10733TIP3 H188773 9.010 4.416 12.720 0.0180 1.9294 1.7523 10733TIP3 H288774 8.863 4.450 12.710 -0.6636 -1.2096 -0.3665 10734TIP3 OH288775 5.320 11.096 0.911 0.0710 0.0475 0.7469 10734TIP3 H188776 5.352 11.039 0.841 1.0268 1.4353 -0.0050 10734TIP3 H288777 5.369 11.069 0.988 0.0622 -0.5347 0.5584 10735TIP3 OH288778 11.248 4.120 9.767 -0.2044 -0.7376 0.4648 10735TIP3 H188779 11.189 4.046 9.771 -1.3833 0.1747 0.4788 10735TIP3 H288780 11.244 4.149 9.676 0.0740 -0.5576 0.5074 10736TIP3 OH288781 0.867 1.852 9.129 0.1274 -0.2513 -0.1792 10736TIP3 H188782 0.842 1.871 9.038 -1.7741 -0.8362 0.1726 10736TIP3 H288783 0.863 1.937 9.173 2.9150 0.3877 -0.9766 10737TIP3 OH288784 3.175 7.595 0.425 0.0218 -0.0754 -0.2920 10737TIP3 H188785 3.244 7.659 0.409 -0.2875 0.0986 -0.9645 10737TIP3 H288786 3.095 7.639 0.400 -0.2014 -0.7119 -0.7320 10738TIP3 OH288787 5.560 5.710 10.511 -0.0829 0.6422 -0.1435 10738TIP3 H188788 5.489 5.760 10.471 -0.4555 0.4614 0.2820 10738TIP3 H288789 5.524 5.621 10.521 0.2933 0.4865 -0.1694 10739TIP3 OH288790 8.544 6.304 10.482 0.1499 0.1208 0.0567 10739TIP3 H188791 8.519 6.383 10.530 -1.2134 -1.0316 1.2974 10739TIP3 H288792 8.626 6.329 10.438 0.2034 1.9542 1.0756 10740TIP3 OH288793 10.019 11.028 8.600 0.3479 -0.1928 0.3696 10740TIP3 H188794 10.061 10.945 8.621 1.6384 0.2395 -0.3160 10740TIP3 H288795 10.078 11.068 8.535 -0.7609 0.8001 -0.0607 10741TIP3 OH288796 10.411 9.170 11.902 -0.2960 0.8441 0.5435 10741TIP3 H188797 10.327 9.134 11.875 0.2283 0.3538 -0.5277 10741TIP3 H288798 10.390 9.236 11.967 -1.8491 3.3508 -2.2336 10742TIP3 OH288799 10.388 10.276 3.780 0.8813 -0.3706 -0.4839 10742TIP3 H188800 10.470 10.322 3.797 0.8047 -0.4368 0.0921 10742TIP3 H288801 10.401 10.189 3.817 0.1233 0.0109 0.7321 10743TIP3 OH288802 4.271 3.161 8.388 -0.2738 0.1286 0.0051 10743TIP3 H188803 4.281 3.095 8.318 -0.2933 -1.4868 1.4545 10743TIP3 H288804 4.259 3.244 8.341 -0.3702 -0.9034 -1.9103 10744TIP3 OH288805 4.881 3.083 11.157 0.3221 -0.6105 0.4838 10744TIP3 H188806 4.792 3.049 11.160 0.1870 -0.4187 -0.8615 10744TIP3 H288807 4.875 3.162 11.102 1.4198 -0.9671 -0.1776 10745TIP3 OH288808 3.676 11.170 3.654 -0.4603 0.0336 -0.2537 10745TIP3 H188809 3.613 11.218 3.601 -1.4637 -2.1516 -1.1548 10745TIP3 H288810 3.725 11.238 3.701 -2.2110 1.8672 -0.9508 10746TIP3 OH288811 5.215 1.765 0.380 -0.1521 -0.1329 0.4014 10746TIP3 H188812 5.261 1.776 0.463 -0.5285 -1.2093 0.7660 10746TIP3 H288813 5.150 1.698 0.397 -0.3022 -0.2951 -0.7360 10747TIP3 OH288814 8.141 1.411 3.945 0.9650 -0.0175 0.6598 10747TIP3 H188815 8.199 1.455 3.883 0.5698 2.4263 1.8768 10747TIP3 H288816 8.106 1.482 3.998 -1.3456 -1.6740 1.4779 10748TIP3 OH288817 10.492 1.378 10.764 -0.8948 0.5047 0.0215 10748TIP3 H188818 10.473 1.291 10.799 -0.3133 0.6974 0.8514 10748TIP3 H288819 10.544 1.361 10.685 -1.7028 0.0838 -0.4411 10749TIP3 OH288820 2.939 3.039 9.456 -0.3231 -0.4061 0.2539 10749TIP3 H188821 2.968 2.948 9.446 0.7012 0.0176 -0.8356 10749TIP3 H288822 2.859 3.033 9.508 -1.4213 -2.1188 -1.5116 10750TIP3 OH288823 7.166 5.938 4.152 -0.4036 0.1787 0.7625 10750TIP3 H188824 7.074 5.928 4.129 -0.4049 0.2598 0.7319 10750TIP3 H288825 7.168 5.929 4.247 -0.5416 0.8920 0.8354 10751TIP3 OH288826 6.767 11.143 3.062 -0.0097 0.4157 -0.0393 10751TIP3 H188827 6.770 11.162 2.968 -0.7976 -0.3147 -0.2321 10751TIP3 H288828 6.844 11.185 3.098 1.5876 -1.1985 -1.3733 10752TIP3 OH288829 0.585 10.211 0.632 -0.5226 0.1285 -0.1908 10752TIP3 H188830 0.503 10.260 0.625 -0.6435 0.0971 0.7681 10752TIP3 H288831 0.558 10.120 0.648 -0.3148 0.1239 0.1678 10753TIP3 OH288832 6.866 0.936 0.165 0.2090 0.0319 0.4387 10753TIP3 H188833 6.957 0.905 0.171 0.3090 0.3150 0.4209 10753TIP3 H288834 6.874 1.031 0.158 0.0027 -0.0779 -1.7693 10754TIP3 OH288835 0.354 1.060 1.529 -0.6835 0.6085 -0.0753 10754TIP3 H188836 0.341 0.974 1.489 0.5861 -0.1118 0.9442 10754TIP3 H288837 0.321 1.122 1.465 1.6647 -0.4209 -2.4981 10755TIP3 OH288838 2.174 8.021 9.903 0.0723 -0.3256 0.0202 10755TIP3 H188839 2.233 8.096 9.910 -1.3081 0.8796 -0.7396 10755TIP3 H288840 2.208 7.971 9.828 -0.4918 0.9899 -1.1705 10756TIP3 OH288841 7.318 3.812 10.112 -0.0236 -0.3333 0.3897 10756TIP3 H188842 7.322 3.906 10.129 0.8895 -0.4992 1.2176 10756TIP3 H288843 7.224 3.791 10.115 -0.2188 0.5097 0.4390 10757TIP3 OH288844 8.572 6.427 3.866 0.0458 0.2512 -0.5652 10757TIP3 H188845 8.595 6.506 3.817 0.0191 -0.3780 -1.6221 10757TIP3 H288846 8.654 6.378 3.873 -0.1368 -0.0954 -0.7969 10758TIP3 OH288847 6.513 6.881 10.430 -0.3461 -0.0298 -0.5683 10758TIP3 H188848 6.481 6.961 10.471 0.7840 1.2768 -2.1041 10758TIP3 H288849 6.509 6.816 10.500 -1.5847 1.2677 0.6481 10759TIP3 OH288850 5.054 5.666 2.255 -0.2513 0.8103 -0.1927 10759TIP3 H188851 5.143 5.633 2.242 -1.0611 -1.8588 0.2962 10759TIP3 H288852 5.030 5.705 2.172 1.0421 0.7226 -0.6352 10760TIP3 OH288853 0.745 3.232 3.625 0.2030 0.4195 0.2565 10760TIP3 H188854 0.664 3.217 3.673 0.4259 -2.1583 -0.0041 10760TIP3 H288855 0.722 3.219 3.533 1.3636 -3.8815 0.3290 10761TIP3 OH288856 8.303 11.797 0.100 -0.0489 -0.3439 -0.4126 10761TIP3 H188857 8.216 11.762 0.118 -0.0521 -0.6092 -0.9309 10761TIP3 H288858 8.288 11.872 0.042 -0.0747 0.7995 1.0137 10762TIP3 OH288859 3.888 2.398 2.344 0.5683 -0.9752 0.1518 10762TIP3 H188860 3.794 2.403 2.360 0.2150 -0.0732 -1.9373 10762TIP3 H288861 3.908 2.305 2.344 -0.4020 -1.1878 0.2026 10763TIP3 OH288862 10.451 6.713 10.944 0.5420 -0.8011 0.1632 10763TIP3 H188863 10.469 6.706 10.850 0.3284 -1.6462 0.1800 10763TIP3 H288864 10.375 6.657 10.958 0.1558 -0.1498 0.7320 10764TIP3 OH288865 2.975 11.397 11.706 -0.1939 0.5869 0.2606 10764TIP3 H188866 2.898 11.346 11.685 -1.0404 1.9649 -0.1190 10764TIP3 H288867 2.961 11.481 11.663 0.6101 1.5510 1.7706 10765TIP3 OH288868 0.796 10.315 0.495 0.5524 0.2164 -0.1335 10765TIP3 H188869 0.715 10.309 0.545 0.5062 0.0177 -0.2300 10765TIP3 H288870 0.786 10.249 0.425 -1.2670 3.2970 -3.0753 10766TIP3 OH288871 6.368 2.652 1.066 -0.4296 0.5225 0.1383 10766TIP3 H188872 6.328 2.578 1.019 0.4504 0.7147 -0.9334 10766TIP3 H288873 6.325 2.729 1.030 0.0374 0.6516 -0.1487 10767TIP3 OH288874 8.718 4.010 12.396 -0.2871 -0.0091 -0.2706 10767TIP3 H188875 8.714 3.917 12.416 0.4122 0.3030 1.4763 10767TIP3 H288876 8.768 4.015 12.315 -0.1759 -1.1389 -0.2859 10768TIP3 OH288877 2.286 10.584 3.779 0.3311 0.4112 -0.2674 10768TIP3 H188878 2.274 10.506 3.833 -0.8266 -0.0687 -1.1725 10768TIP3 H288879 2.328 10.552 3.699 2.0033 1.1123 0.2817 10769TIP3 OH288880 3.090 5.015 9.456 -0.8999 -0.5071 -0.0986 10769TIP3 H188881 3.185 5.020 9.443 -0.8195 -0.6290 0.4055 10769TIP3 H288882 3.080 4.988 9.547 -1.4310 1.2676 0.4132 10770TIP3 OH288883 10.936 7.621 3.294 0.1392 0.0709 0.3106 10770TIP3 H188884 10.863 7.582 3.341 0.7672 -0.6468 0.7112 10770TIP3 H288885 10.952 7.704 3.339 -1.8638 1.3792 -1.1795 10771TIP3 OH288886 3.634 5.147 0.378 -0.3041 0.6050 0.3607 10771TIP3 H188887 3.719 5.109 0.356 -0.2692 0.2552 1.0743 10771TIP3 H288888 3.654 5.236 0.406 -0.1338 0.4376 0.7879 10772TIP3 OH288889 9.592 3.327 3.281 -0.0416 0.0308 -0.0122 10772TIP3 H188890 9.663 3.388 3.261 0.2994 -0.2156 0.4331 10772TIP3 H288891 9.633 3.257 3.331 -0.3442 -0.7904 -0.8669 10773TIP3 OH288892 8.679 8.723 4.398 0.0812 0.3388 -0.0084 10773TIP3 H188893 8.723 8.659 4.454 0.1449 0.7040 0.3664 10773TIP3 H288894 8.615 8.672 4.348 1.2511 -0.2777 -0.9192 10774TIP3 OH288895 0.301 7.940 4.234 -0.0906 -0.2012 0.0542 10774TIP3 H188896 0.230 7.875 4.234 -1.1088 0.8602 -0.6503 10774TIP3 H288897 0.372 7.898 4.281 0.2281 -2.8475 -2.5290 10775TIP3 OH288898 4.791 11.291 3.474 -1.1194 -0.3309 -0.1917 10775TIP3 H188899 4.783 11.196 3.479 0.4325 -0.6232 -1.8734 10775TIP3 H288900 4.702 11.324 3.479 -1.7468 -1.9362 -0.3586 10776TIP3 OH288901 6.520 4.681 3.999 0.0971 -0.6210 -0.0156 10776TIP3 H188902 6.522 4.685 3.904 0.6634 1.5902 0.0274 10776TIP3 H288903 6.448 4.621 4.020 -1.5450 0.6140 -1.8266 10777TIP3 OH288904 7.825 8.031 2.424 -0.2746 -0.2422 -0.3383 10777TIP3 H188905 7.737 8.010 2.394 1.2942 -2.4879 -4.0403 10777TIP3 H288906 7.852 7.954 2.475 -0.4082 0.4442 0.7998 10778TIP3 OH288907 8.369 2.358 2.690 0.2929 0.6280 -0.3004 10778TIP3 H188908 8.330 2.277 2.656 1.4448 -0.8178 1.6219 10778TIP3 H288909 8.308 2.427 2.664 -1.6753 -1.0786 -0.4233 10779TIP3 OH288910 0.964 10.922 0.709 0.6336 -0.6131 0.1218 10779TIP3 H188911 1.002 11.005 0.735 1.3032 -0.9966 0.3999 10779TIP3 H288912 0.902 10.901 0.779 0.9810 -0.6859 0.4085 10780TIP3 OH288913 0.539 3.663 10.189 0.3420 -0.1630 -0.1289 10780TIP3 H188914 0.457 3.706 10.214 0.0613 0.6224 -2.2358 10780TIP3 H288915 0.513 3.600 10.122 1.5766 0.9249 -1.6899 10781TIP3 OH288916 8.011 1.347 9.476 0.0114 0.0779 0.3674 10781TIP3 H188917 8.104 1.369 9.483 -0.2936 1.4157 0.3783 10781TIP3 H288918 8.000 1.316 9.386 0.5618 -0.6551 0.5356 10782TIP3 OH288919 10.500 5.937 2.873 -0.1186 -0.1874 0.3343 10782TIP3 H188920 10.415 5.898 2.855 -1.6736 2.5131 1.1668 10782TIP3 H288921 10.505 6.011 2.812 -0.0750 1.8321 2.6496 10783TIP3 OH288922 8.570 4.491 0.104 0.2041 -0.3287 -0.2406 10783TIP3 H188923 8.608 4.411 0.141 1.8130 -0.5404 -2.2220 10783TIP3 H288924 8.478 4.487 0.129 0.1948 -2.9054 -0.4358 10784TIP3 OH288925 7.677 5.379 8.171 0.2800 -0.2104 0.2622 10784TIP3 H188926 7.636 5.442 8.111 0.1775 2.1217 2.6192 10784TIP3 H288927 7.771 5.391 8.158 0.2585 0.3267 0.5763 10785TIP3 OH288928 0.632 5.495 4.928 0.2788 0.3701 0.3985 10785TIP3 H188929 0.596 5.418 4.972 -0.0012 0.9916 1.2878 10785TIP3 H288930 0.562 5.560 4.932 0.5536 0.7155 -0.2368 10786TIP3 OH288931 11.276 3.469 12.898 0.1707 -0.0130 0.5154 10786TIP3 H188932 11.307 3.455 12.988 0.9759 -1.9600 -0.0137 10786TIP3 H288933 11.223 3.391 12.879 0.0031 0.3829 -0.6985 10787TIP3 OH288934 7.237 6.114 10.800 -0.1040 0.3600 -0.0853 10787TIP3 H188935 7.147 6.081 10.803 0.6324 -1.7476 1.0218 10787TIP3 H288936 7.290 6.041 10.831 2.2338 0.8366 -2.6444 10788TIP3 OH288937 1.722 5.671 3.931 0.0056 -0.2688 -0.7161 10788TIP3 H188938 1.715 5.726 4.009 0.4647 -0.0132 -0.8514 10788TIP3 H288939 1.731 5.732 3.858 0.9891 -0.5175 -0.8171 10789TIP3 OH288940 8.110 2.208 12.849 0.1298 -0.4158 -0.0714 10789TIP3 H188941 8.051 2.140 12.881 0.7460 -2.1687 -2.3751 10789TIP3 H288942 8.137 2.256 12.927 -3.3814 -0.2603 1.2169 10790TIP3 OH288943 6.333 3.078 1.263 0.3107 -0.4638 0.3517 10790TIP3 H188944 6.270 3.144 1.236 0.3318 -0.4676 0.2931 10790TIP3 H288945 6.391 3.124 1.324 1.0834 -0.0858 -0.6331 10791TIP3 OH288946 0.194 7.590 3.209 0.1549 0.1714 0.1420 10791TIP3 H188947 0.112 7.552 3.179 0.3396 -0.4549 0.4187 10791TIP3 H288948 0.169 7.675 3.247 -0.6625 -0.9048 2.1424 10792TIP3 OH288949 3.838 1.775 8.078 0.1818 0.2728 -0.0466 10792TIP3 H188950 3.819 1.797 7.987 0.0564 -0.2862 -0.1601 10792TIP3 H288951 3.803 1.686 8.089 0.0910 0.3776 0.5782 10793TIP3 OH288952 8.607 11.268 2.541 0.4236 0.6561 0.2664 10793TIP3 H188953 8.668 11.221 2.596 0.0574 1.0099 0.9858 10793TIP3 H288954 8.526 11.217 2.545 0.7573 -0.0081 -0.9705 10794TIP3 OH288955 3.346 8.743 1.247 -0.5285 -0.5554 -0.9688 10794TIP3 H188956 3.256 8.718 1.267 0.0498 -1.0924 1.2321 10794TIP3 H288957 3.379 8.672 1.193 -1.1469 -0.8034 -1.0342 10795TIP3 OH288958 0.984 5.374 4.353 0.1138 0.1220 0.2256 10795TIP3 H188959 1.072 5.338 4.365 0.6597 1.1331 -0.6614 10795TIP3 H288960 0.930 5.298 4.332 1.1853 -0.2469 -1.3150 10796TIP3 OH288961 8.246 5.929 3.910 0.2491 0.2071 -0.1981 10796TIP3 H188962 8.170 5.891 3.954 -0.4683 0.9480 -0.7803 10796TIP3 H288963 8.232 6.024 3.913 -0.0368 0.2950 -2.3421 10797TIP3 OH288964 6.127 7.300 10.560 -0.5578 -0.3357 -0.2175 10797TIP3 H188965 6.130 7.213 10.600 0.3272 -1.6468 -2.8496 10797TIP3 H288966 6.183 7.354 10.615 0.8095 -2.0846 0.2051 10798TIP3 OH288967 6.021 10.624 2.230 -0.1482 0.2347 0.0280 10798TIP3 H188968 6.115 10.615 2.219 0.2386 -0.6754 3.0409 10798TIP3 H288969 6.011 10.682 2.306 -1.9816 -0.0730 0.0691 10799TIP3 OH288970 3.336 4.788 1.027 0.3723 0.1318 -0.1715 10799TIP3 H188971 3.250 4.813 0.992 -0.4197 -0.9198 0.9222 10799TIP3 H288972 3.387 4.764 0.950 -1.0216 -1.2619 -0.7349 10800TIP3 OH288973 10.205 8.133 12.399 -0.3500 -0.0273 -0.6551 10800TIP3 H188974 10.174 8.220 12.375 -1.8769 0.0969 1.4798 10800TIP3 H288975 10.144 8.073 12.355 1.3214 -0.1335 -2.9755 10801TIP3 OH288976 9.377 3.643 11.265 -0.2725 0.9105 0.0882 10801TIP3 H188977 9.396 3.730 11.301 -0.6287 0.8322 0.4647 10801TIP3 H288978 9.281 3.639 11.262 -0.2852 1.3416 -1.8872 10802TIP3 OH288979 8.225 10.473 11.858 -0.7283 0.0762 -0.2004 10802TIP3 H188980 8.260 10.534 11.794 -0.9261 0.0084 -0.3731 10802TIP3 H288981 8.147 10.517 11.893 0.6482 1.1504 1.6834 10803TIP3 OH288982 7.123 0.700 0.304 0.1602 -0.3495 0.0619 10803TIP3 H188983 7.154 0.762 0.371 -2.6760 -0.1919 1.3884 10803TIP3 H288984 7.118 0.752 0.224 -1.0640 0.8836 0.8912 10804TIP3 OH288985 9.943 0.029 4.079 0.2220 0.5581 0.4008 10804TIP3 H188986 9.910 0.088 4.012 -0.4092 0.4680 0.6261 10804TIP3 H288987 9.897 0.055 4.159 -1.9344 -1.7538 0.0434 10805TIP3 OH288988 5.672 11.865 0.482 -0.3365 -0.0747 0.6930 10805TIP3 H188989 5.763 11.892 0.473 -0.3074 -0.9415 -2.3776 10805TIP3 H288990 5.675 11.770 0.493 -0.8727 -0.2050 -0.1920 10806TIP3 OH288991 7.596 11.251 8.827 0.0899 -0.1695 0.1862 10806TIP3 H188992 7.629 11.173 8.871 1.0086 0.3252 0.3979 10806TIP3 H288993 7.503 11.233 8.814 -0.3377 -0.1849 2.6756 10807TIP3 OH288994 9.761 9.199 9.529 -0.5916 0.0784 -0.4898 10807TIP3 H188995 9.781 9.224 9.439 -1.1970 2.7669 0.0344 10807TIP3 H288996 9.774 9.104 9.531 2.3727 0.2909 -2.6177 10808TIP3 OH288997 1.140 0.153 9.332 0.1641 -0.3826 0.3243 10808TIP3 H188998 1.081 0.173 9.405 1.4037 -1.4005 1.6818 10808TIP3 H288999 1.133 0.058 9.321 -3.0294 0.0484 -3.6743 10809TIP3 OH289000 11.647 3.909 2.887 -0.2493 0.3358 0.1284 10809TIP3 H189001 11.580 3.873 2.945 -0.2331 -0.3340 -0.2580 10809TIP3 H289002 11.705 3.836 2.869 -1.5235 -0.1354 -2.5611 10810TIP3 OH289003 8.738 2.866 1.952 0.1051 1.0397 -0.5588 10810TIP3 H189004 8.682 2.925 1.900 0.1827 1.7867 0.1887 10810TIP3 H289005 8.814 2.919 1.974 -0.2806 0.9898 0.9728 10811TIP3 OH289006 6.839 4.488 4.850 -0.7425 0.4721 0.3838 10811TIP3 H189007 6.772 4.454 4.790 -0.1749 0.5982 -0.3306 10811TIP3 H289008 6.862 4.574 4.815 0.9787 -0.2471 -0.3443 10812TIP3 OH289009 10.371 5.423 3.109 -0.1014 -0.0003 -0.9615 10812TIP3 H189010 10.401 5.493 3.168 -0.1272 -0.8644 0.0930 10812TIP3 H289011 10.391 5.342 3.155 0.1923 -0.7226 -2.2985 10813TIP3 OH289012 6.484 4.621 1.590 0.0489 -0.0476 -0.1348 10813TIP3 H189013 6.412 4.631 1.528 -0.5731 0.1262 0.6020 10813TIP3 H289014 6.466 4.538 1.635 1.3195 -0.9570 -1.2233 10814TIP3 OH289015 6.144 11.068 3.565 -0.2592 -0.0588 -0.1941 10814TIP3 H189016 6.189 11.016 3.632 -0.4901 -1.0860 -0.8189 10814TIP3 H289017 6.212 11.087 3.501 -0.1580 0.4859 0.0700 10815TIP3 OH289018 6.571 3.446 2.782 0.1561 -0.3086 1.0576 10815TIP3 H189019 6.602 3.408 2.699 0.8734 -1.4704 1.8247 10815TIP3 H289020 6.509 3.382 2.816 -2.8846 1.7392 -0.1877 10816TIP3 OH289021 5.500 4.031 0.749 -0.3248 0.2949 0.0644 10816TIP3 H189022 5.531 4.043 0.839 0.7342 -0.0374 -0.2369 10816TIP3 H289023 5.561 4.082 0.696 -1.4725 1.2059 -0.3985 10817TIP3 OH289024 3.044 3.189 8.203 -0.3268 0.4533 -0.2177 10817TIP3 H189025 3.137 3.196 8.224 0.0187 -1.0260 -1.1232 10817TIP3 H289026 3.040 3.123 8.134 -2.2177 -0.9435 1.1393 10818TIP3 OH289027 5.361 5.662 10.917 -0.0111 -0.6828 0.5663 10818TIP3 H189028 5.391 5.642 11.005 -0.3893 -1.2860 0.5637 10818TIP3 H289029 5.432 5.712 10.878 -0.4942 1.0418 1.7592 10819TIP3 OH289030 3.713 1.271 11.620 0.1356 -0.2236 0.1496 10819TIP3 H189031 3.644 1.219 11.661 0.5821 0.0379 1.2913 10819TIP3 H289032 3.761 1.309 11.694 0.1462 1.3920 -0.6331 10820TIP3 OH289033 5.966 10.308 0.570 -0.0806 0.5744 0.5621 10820TIP3 H189034 6.043 10.252 0.563 -0.5885 0.0982 -4.4307 10820TIP3 H289035 5.900 10.252 0.612 0.8061 -0.8402 0.1366 10821TIP3 OH289036 7.349 10.122 4.570 0.6965 0.3836 0.4126 10821TIP3 H189037 7.350 10.217 4.585 -0.3839 0.4344 0.2484 10821TIP3 H289038 7.376 10.084 4.653 -2.7022 0.7448 1.8762 10822TIP3 OH289039 2.669 7.998 3.322 0.5174 -0.0811 -0.3015 10822TIP3 H189040 2.732 7.966 3.387 -2.2820 -2.5110 1.4454 10822TIP3 H289041 2.613 8.059 3.371 0.1885 0.3886 -1.2402 10823TIP3 OH289042 5.457 1.360 4.523 -0.4572 0.3288 -0.2684 10823TIP3 H189043 5.522 1.359 4.453 2.3836 -1.5279 2.1513 10823TIP3 H289044 5.460 1.449 4.558 -0.0060 0.5470 -0.8614 10824TIP3 OH289045 3.925 7.874 4.796 -0.5223 0.0737 0.4007 10824TIP3 H189046 3.857 7.941 4.794 -0.6623 -0.0789 -1.3435 10824TIP3 H289047 4.006 7.922 4.814 -0.9122 0.3978 1.3710 10825TIP3 OH289048 4.014 3.495 12.174 -0.2700 0.0492 -0.1067 10825TIP3 H189049 4.060 3.511 12.091 -2.1777 1.0290 -1.0236 10825TIP3 H289050 3.992 3.582 12.207 -1.0949 -0.3818 0.5095 10826TIP3 OH289051 0.713 10.220 8.649 -0.0096 -0.3316 0.3079 10826TIP3 H189052 0.666 10.291 8.694 -0.1489 -0.9147 1.1096 10826TIP3 H289053 0.742 10.162 8.720 1.4297 -0.2851 -0.2184 10827TIP3 OH289054 7.985 3.773 0.018 -0.0076 0.5608 -0.9561 10827TIP3 H189055 7.952 3.861 0.036 2.7915 1.8615 -1.7385 10827TIP3 H289056 8.076 3.786 -0.009 1.2923 -2.7372 1.1625 10828TIP3 OH289057 4.267 9.450 2.725 0.1560 0.2842 0.4326 10828TIP3 H189058 4.360 9.456 2.747 -0.0439 0.4558 1.2690 10828TIP3 H289059 4.263 9.382 2.657 0.7427 -0.6944 1.3331 10829TIP3 OH289060 3.058 10.908 0.215 0.5114 0.4874 0.1325 10829TIP3 H189061 3.142 10.903 0.171 0.4425 -0.1632 0.0616 10829TIP3 H289062 2.993 10.890 0.147 0.4512 -1.4872 0.6362 10830TIP3 OH289063 11.056 6.220 10.230 0.0310 -0.0274 -0.3555 10830TIP3 H189064 11.033 6.223 10.322 1.0141 -0.5562 -0.0829 10830TIP3 H289065 10.984 6.265 10.186 -1.5086 -1.6055 0.4510 10831TIP3 OH289066 7.899 1.123 12.587 -0.0827 0.3455 0.4317 10831TIP3 H189067 7.918 1.213 12.615 -0.6502 0.3400 0.8555 10831TIP3 H289068 7.971 1.071 12.624 1.4935 0.8969 -1.6747 10832TIP3 OH289069 5.926 2.833 4.392 -0.3884 -0.1838 0.1237 10832TIP3 H189070 5.902 2.910 4.443 -2.3132 1.6390 -3.1640 10832TIP3 H289071 5.847 2.812 4.342 0.8255 -2.8727 -0.8738 10833TIP3 OH289072 11.812 1.071 3.500 -0.3737 0.3134 -0.0818 10833TIP3 H189073 11.863 1.016 3.559 -0.9040 0.0483 0.1395 10833TIP3 H289074 11.784 1.145 3.555 1.0356 1.2626 -0.5858 10834TIP3 OH289075 6.478 2.253 3.969 0.4327 -0.0647 -0.1841 10834TIP3 H189076 6.560 2.259 4.019 -1.4531 1.1301 3.1218 10834TIP3 H289077 6.470 2.338 3.927 0.8189 -0.1455 -0.4283 10835TIP3 OH289078 1.281 0.894 11.565 -0.2615 -0.3228 0.1708 10835TIP3 H189079 1.214 0.848 11.515 -1.9372 1.3234 0.8215 10835TIP3 H289080 1.233 0.941 11.633 1.6885 -0.1772 1.5442 10836TIP3 OH289081 8.162 7.185 3.772 -0.3186 -0.1771 -0.1710 10836TIP3 H189082 8.176 7.214 3.863 -1.9891 -0.4401 0.2023 10836TIP3 H289083 8.171 7.265 3.720 -1.8707 0.4931 0.5278 10837TIP3 OH289084 10.007 6.407 11.429 -0.2102 -0.0536 0.5510 10837TIP3 H189085 9.946 6.401 11.356 -1.8249 0.3632 1.7969 10837TIP3 H289086 10.094 6.398 11.389 -1.0465 -0.1827 -1.3437 10838TIP3 OH289087 4.941 5.867 10.934 0.3350 -0.3287 -0.2221 10838TIP3 H189088 4.877 5.836 10.998 -0.1437 -2.5258 -1.6341 10838TIP3 H289089 4.901 5.849 10.849 1.3667 1.5652 -1.1639 10839TIP3 OH289090 6.077 3.134 8.898 0.3278 0.2836 -0.5060 10839TIP3 H189091 6.158 3.149 8.849 0.0401 1.6221 -0.6075 10839TIP3 H289092 6.008 3.167 8.840 -0.3819 -1.5217 -0.7321 10840TIP3 OH289093 8.398 2.321 8.213 -1.0730 -0.1112 -0.6601 10840TIP3 H189094 8.412 2.371 8.132 2.6560 0.6064 0.2418 10840TIP3 H289095 8.337 2.375 8.264 0.9601 2.4605 -0.7103 10841TIP3 OH289096 1.872 9.037 3.553 0.7596 0.4806 0.2434 10841TIP3 H189097 1.926 9.107 3.589 -1.3007 1.3310 1.8942 10841TIP3 H289098 1.912 8.957 3.586 -0.0165 1.1681 3.0958 10842TIP3 OH289099 2.350 10.216 2.677 -0.0318 -0.1964 0.3141 10842TIP3 H189100 2.333 10.143 2.618 -0.8823 0.7376 -0.6351 10842TIP3 H289101 2.382 10.175 2.758 0.9364 -1.5118 -0.6942 10843TIP3 OH289102 1.177 1.258 0.387 -0.3884 0.6977 0.4607 10843TIP3 H189103 1.092 1.216 0.396 0.1117 -0.3462 0.4506 10843TIP3 H289104 1.159 1.351 0.400 -1.3830 0.4022 1.4253 10844TIP3 OH289105 9.397 5.460 0.707 0.8186 0.4997 0.9511 10844TIP3 H189106 9.475 5.415 0.738 -0.3995 -3.0458 -0.4879 10844TIP3 H289107 9.325 5.400 0.728 -0.8928 1.3341 -1.8769 10845TIP3 OH289108 11.480 8.972 9.938 0.4127 -0.2934 -0.2754 10845TIP3 H189109 11.455 8.907 10.003 -0.0034 -1.0996 -1.2279 10845TIP3 H289110 11.482 9.055 9.987 -2.2465 -0.4751 0.2768 10846TIP3 OH289111 5.402 1.860 8.593 -0.1675 -0.8864 0.0925 10846TIP3 H189112 5.450 1.808 8.657 2.3683 0.8431 -0.2639 10846TIP3 H289113 5.458 1.860 8.515 -0.5422 1.4784 -0.2555 10847TIP3 OH289114 3.978 10.112 1.116 -0.1098 0.1173 -0.0715 10847TIP3 H189115 4.046 10.045 1.110 -0.4003 -0.1234 -0.6641 10847TIP3 H289116 4.021 10.184 1.164 0.6976 0.1247 -0.7720 10848TIP3 OH289117 11.199 6.273 11.956 -0.2242 0.3468 -0.1925 10848TIP3 H189118 11.129 6.308 11.902 -1.0740 0.4078 0.9040 10848TIP3 H289119 11.154 6.224 12.025 0.8808 -1.2564 -0.5544 10849TIP3 OH289120 9.476 6.634 0.631 0.3628 -0.1001 0.3613 10849TIP3 H189121 9.540 6.687 0.583 1.4402 -0.4769 1.3259 10849TIP3 H289122 9.521 6.610 0.712 0.8848 -4.4333 -0.9577 10850TIP3 OH289123 0.487 0.328 12.203 0.3768 0.1422 -0.5637 10850TIP3 H189124 0.401 0.297 12.231 1.0772 -1.1541 0.2458 10850TIP3 H289125 0.527 0.252 12.159 1.8656 0.0805 0.8169 10851TIP3 OH289126 1.358 9.247 8.007 0.3838 0.3350 -0.6775 10851TIP3 H189127 1.275 9.201 7.992 0.0903 0.9771 -1.0445 10851TIP3 H289128 1.337 9.340 7.996 1.1221 0.5172 -0.6279 10852TIP3 OH289129 1.215 7.630 8.901 1.1208 0.1362 -0.0064 10852TIP3 H189130 1.191 7.645 8.810 0.7769 -0.2356 0.0208 10852TIP3 H289131 1.150 7.568 8.934 1.7498 -0.4088 0.2511 10853TIP3 OH289132 10.507 1.781 3.606 -0.1912 -0.2309 0.1509 10853TIP3 H189133 10.440 1.816 3.547 0.8041 0.7579 -0.4467 10853TIP3 H289134 10.523 1.851 3.668 -1.4458 -1.3761 1.8698 10854TIP3 OH289135 0.309 2.740 0.350 0.5095 -0.8978 -0.2944 10854TIP3 H189136 0.220 2.706 0.356 0.4292 -0.6015 0.3006 10854TIP3 H289137 0.363 2.674 0.394 0.2184 0.1853 1.8398 10855TIP3 OH289138 6.458 5.841 10.163 0.0200 0.2693 0.0547 10855TIP3 H189139 6.376 5.881 10.133 0.8125 0.4519 -2.0570 10855TIP3 H289140 6.464 5.759 10.114 0.2999 -0.5751 1.4574 10856TIP3 OH289141 0.977 0.631 11.529 0.2004 -0.3860 -0.1623 10856TIP3 H189142 0.925 0.697 11.576 2.0609 0.1893 1.1784 10856TIP3 H289143 0.911 0.575 11.488 -1.4643 1.1722 0.2143 10857TIP3 OH289144 9.386 7.547 9.941 -0.0416 0.0930 0.5475 10857TIP3 H189145 9.349 7.581 9.859 0.9261 -1.8233 -0.7628 10857TIP3 H289146 9.479 7.568 9.935 0.0715 -0.2647 1.0594 10858TIP3 OH289147 5.099 2.137 9.038 0.2285 -0.1746 -0.2129 10858TIP3 H189148 5.167 2.131 9.105 1.0328 0.2126 -0.9676 10858TIP3 H289149 5.029 2.079 9.069 1.6769 -2.0523 -0.3120 10859TIP3 OH289150 3.303 3.527 8.493 0.3930 -0.4689 0.1480 10859TIP3 H189151 3.249 3.597 8.529 -0.2336 -1.0756 0.4050 10859TIP3 H289152 3.339 3.564 8.412 -0.2386 0.0157 0.0860 10860TIP3 OH289153 10.029 5.085 2.497 -0.4007 -0.4404 -0.0628 10860TIP3 H189154 10.044 5.176 2.523 -0.0653 -0.5980 0.3122 10860TIP3 H289155 9.992 5.091 2.409 -2.2721 0.1608 0.6921 10861TIP3 OH289156 6.838 11.029 0.187 -0.1549 -0.0683 0.2067 10861TIP3 H189157 6.904 11.084 0.144 -0.6369 -0.9140 -1.7497 10861TIP3 H289158 6.845 11.050 0.280 1.3188 1.4974 -0.2156 10862TIP3 OH289159 1.588 6.031 12.868 0.2475 -0.2527 -0.3254 10862TIP3 H189160 1.600 6.123 12.894 -1.3367 -0.6789 2.3823 10862TIP3 H289161 1.493 6.020 12.867 0.3978 -1.6792 -1.5126 10863TIP3 OH289162 6.529 4.595 0.430 -0.2593 0.2474 0.1766 10863TIP3 H189163 6.495 4.684 0.422 -1.2592 -0.1899 -0.6527 10863TIP3 H289164 6.527 4.578 0.524 -2.9298 0.0696 0.1716 10864TIP3 OH289165 6.010 7.970 12.234 0.0366 0.2438 0.2536 10864TIP3 H189166 5.994 7.929 12.319 0.4590 0.2438 0.3320 10864TIP3 H289167 6.022 7.897 12.173 1.4936 0.2390 0.5224 10865TIP3 OH289168 9.794 7.656 0.392 -1.0038 0.6404 -1.1049 10865TIP3 H189169 9.796 7.573 0.346 -0.1692 0.3410 -0.5555 10865TIP3 H289170 9.843 7.717 0.337 1.3250 -0.0929 0.0292 10866TIP3 OH289171 1.523 10.761 0.613 -0.0428 0.5857 -0.1377 10866TIP3 H189172 1.503 10.851 0.587 3.4267 1.9646 1.3201 10866TIP3 H289173 1.555 10.719 0.533 -1.0846 0.7860 -0.6837 10867TIP3 OH289174 7.590 3.134 3.448 -0.1848 -0.0675 -0.2222 10867TIP3 H189175 7.631 3.070 3.390 -1.2501 0.7259 -1.9347 10867TIP3 H289176 7.654 3.204 3.456 -0.1422 -0.0475 -0.7079 10868TIP3 OH289177 3.017 6.723 12.763 0.0302 0.5301 0.4465 10868TIP3 H189178 2.950 6.719 12.831 0.8206 -0.7380 1.1849 10868TIP3 H289179 3.100 6.710 12.810 0.7573 1.4267 -0.5290 10869TIP3 OH289180 10.623 7.673 10.494 -0.0394 -0.0047 0.1364 10869TIP3 H189181 10.581 7.635 10.571 0.5108 -0.6176 0.1490 10869TIP3 H289182 10.647 7.597 10.440 0.2215 0.3780 -0.2984 10870TIP3 OH289183 7.098 8.529 8.933 -0.0646 0.4975 -0.5313 10870TIP3 H189184 7.154 8.573 8.997 -0.1790 -0.0265 -0.0682 10870TIP3 H289185 7.042 8.472 8.985 -0.1751 0.0810 -1.0978 10871TIP3 OH289186 4.733 8.438 3.902 0.7746 0.0299 0.3747 10871TIP3 H189187 4.653 8.402 3.865 0.8045 0.3021 0.0383 10871TIP3 H289188 4.800 8.420 3.837 0.9062 0.1639 0.4715 10872TIP3 OH289189 0.138 2.015 11.280 0.0879 -0.3173 0.2662 10872TIP3 H189190 0.196 1.974 11.344 0.6953 -0.2624 -0.2418 10872TIP3 H289191 0.195 2.036 11.206 -0.7640 -1.1180 -0.6345 10873TIP3 OH289192 1.484 2.730 0.912 -0.2628 -0.1501 0.3970 10873TIP3 H189193 1.568 2.721 0.867 -0.3794 0.7270 -0.0234 10873TIP3 H289194 1.453 2.640 0.924 0.1865 -0.4391 -0.5094 10874TIP3 OH289195 8.698 5.757 0.191 0.0250 -0.3971 0.0570 10874TIP3 H189196 8.660 5.700 0.125 -0.4398 0.0051 -0.0221 10874TIP3 H289197 8.745 5.697 0.250 1.2058 -0.6789 -1.1285 10875TIP3 OH289198 9.428 4.439 1.494 -0.0003 0.0878 0.3935 10875TIP3 H189199 9.424 4.428 1.589 0.8448 0.8920 0.5340 10875TIP3 H289200 9.489 4.372 1.464 0.6885 0.6157 0.5770 10876TIP3 OH289201 10.493 2.342 2.457 -0.1397 -0.2970 -0.4175 10876TIP3 H189202 10.401 2.365 2.440 0.1442 -0.5325 -2.6909 10876TIP3 H289203 10.533 2.424 2.486 -0.8503 0.0854 -0.4942 10877TIP3 OH289204 10.596 2.825 9.117 0.0177 -0.6448 0.6166 10877TIP3 H189205 10.510 2.782 9.116 -0.6874 0.6701 -0.7424 10877TIP3 H289206 10.649 2.775 9.055 0.3459 -1.6219 1.6578 10878TIP3 OH289207 11.698 7.306 10.590 0.1517 0.0446 -0.8361 10878TIP3 H189208 11.747 7.319 10.508 1.5273 1.1654 0.1156 10878TIP3 H289209 11.721 7.217 10.618 2.1688 0.7419 -0.1177 10879TIP3 OH289210 0.772 0.437 9.998 0.3532 -0.4185 -0.2253 10879TIP3 H189211 0.769 0.426 9.903 2.2363 1.3849 -0.5451 10879TIP3 H289212 0.784 0.348 10.032 -0.0854 -1.0554 -1.6689 10880TIP3 OH289213 5.666 1.690 3.580 -0.1916 0.7029 -0.2500 10880TIP3 H189214 5.685 1.632 3.507 -0.7506 1.2061 -0.8017 10880TIP3 H289215 5.737 1.675 3.642 1.6931 2.0564 -1.9543 10881TIP3 OH289216 4.623 2.998 0.537 -0.6701 -0.1097 -0.0794 10881TIP3 H189217 4.536 2.976 0.503 -0.5349 1.7411 -1.7829 10881TIP3 H289218 4.611 3.084 0.578 0.5121 0.5997 -1.1540 10882TIP3 OH289219 5.487 2.597 0.657 0.1673 0.1196 0.4410 10882TIP3 H189220 5.527 2.669 0.608 0.4167 -1.3927 -1.6831 10882TIP3 H289221 5.394 2.618 0.659 0.1785 0.3105 -0.5544 10883TIP3 OH289222 8.672 0.845 12.326 0.2163 0.0162 0.5674 10883TIP3 H189223 8.765 0.822 12.319 -0.1261 -1.2723 0.0078 10883TIP3 H289224 8.661 0.919 12.266 0.9151 0.2922 0.7726 10884TIP3 OH289225 3.460 1.084 11.757 -0.3575 -0.8579 -0.3028 10884TIP3 H189226 3.473 1.012 11.818 2.5011 0.4254 0.7551 10884TIP3 H289227 3.476 1.045 11.671 2.9235 -1.2589 0.3635 10885TIP3 OH289228 6.695 0.894 9.485 -0.2170 0.9296 -0.4775 10885TIP3 H189229 6.730 0.982 9.498 -0.1828 1.0195 -1.1224 10885TIP3 H289230 6.773 0.839 9.472 -0.1721 0.5665 1.1945 10886TIP3 OH289231 5.822 6.951 10.641 0.1424 -0.6234 0.8701 10886TIP3 H189232 5.890 6.981 10.702 0.2874 -0.9014 0.8453 10886TIP3 H289233 5.766 6.894 10.693 -2.1941 2.3221 1.8861 10887TIP3 OH289234 8.889 10.998 10.521 -0.0236 0.5566 0.3445 10887TIP3 H189235 8.833 10.999 10.444 0.5303 0.0371 -0.0764 10887TIP3 H289236 8.924 11.087 10.526 -1.7708 1.2477 1.3042 10888TIP3 OH289237 11.083 3.276 4.514 -0.0083 0.8902 -0.0157 10888TIP3 H189238 11.062 3.252 4.604 1.3205 -0.2358 0.0230 10888TIP3 H289239 11.064 3.370 4.509 -2.5778 0.4610 0.6602 10889TIP3 OH289240 5.074 9.129 3.731 -0.2506 0.7498 0.1517 10889TIP3 H189241 5.135 9.166 3.667 0.1858 -0.5687 -0.2402 10889TIP3 H289242 5.030 9.204 3.769 -0.2270 1.5961 -1.4178 10890TIP3 OH289243 6.513 9.586 4.210 0.0633 -0.3598 0.0314 10890TIP3 H189244 6.550 9.673 4.227 0.0953 -0.7802 2.4040 10890TIP3 H289245 6.492 9.551 4.297 -0.3739 -2.5526 -0.8935 10891TIP3 OH289246 6.313 9.623 12.660 0.4950 -0.6058 0.2781 10891TIP3 H189247 6.290 9.557 12.725 -0.9917 1.2248 1.7074 10891TIP3 H289248 6.275 9.590 12.578 0.9054 -2.1156 0.6702 10892TIP3 OH289249 8.360 4.227 3.942 -0.1661 0.2372 0.0039 10892TIP3 H189250 8.364 4.219 3.847 -1.3647 -1.6477 0.0763 10892TIP3 H289251 8.445 4.195 3.972 -0.4093 -0.7598 -0.3563 10893TIP3 OH289252 11.562 4.887 1.527 0.4030 -0.3030 0.0005 10893TIP3 H189253 11.577 4.879 1.433 1.3102 -0.5884 0.1622 10893TIP3 H289254 11.649 4.885 1.566 0.0349 -0.2158 0.8505 10894TIP3 OH289255 6.600 10.528 12.643 -0.0018 -0.4936 -0.2016 10894TIP3 H189256 6.574 10.604 12.695 -1.1480 -0.3328 -0.9900 10894TIP3 H289257 6.596 10.454 12.705 -0.0151 -0.1035 0.2738 10895TIP3 OH289258 2.740 8.417 0.714 -0.2455 0.1187 0.0869 10895TIP3 H189259 2.783 8.337 0.744 0.0118 0.1154 -0.2872 10895TIP3 H289260 2.679 8.439 0.784 0.4045 0.1556 0.6442 10896TIP3 OH289261 0.225 2.973 1.382 0.8567 0.2793 0.0256 10896TIP3 H189262 0.260 2.971 1.471 1.7791 1.0573 -0.3023 10896TIP3 H289263 0.299 2.999 1.328 0.3125 -0.2041 -0.9818 10897TIP3 OH289264 6.445 7.133 3.670 -0.2340 -0.4675 -0.0121 10897TIP3 H189265 6.507 7.147 3.742 0.5332 -2.1527 -0.2944 10897TIP3 H289266 6.392 7.213 3.668 0.1353 -0.1218 1.9985 10898TIP3 OH289267 8.474 8.076 11.131 -0.3199 -0.3771 -0.5154 10898TIP3 H189268 8.409 8.019 11.173 -1.2996 -0.4557 -2.0439 10898TIP3 H289269 8.427 8.157 11.114 -0.2075 -0.6111 -2.0941 10899TIP3 OH289270 5.153 4.120 9.201 0.3784 0.4237 0.4865 10899TIP3 H189271 5.124 4.154 9.286 -2.0135 -1.1768 0.3982 10899TIP3 H289272 5.080 4.137 9.142 0.0106 -2.6446 -0.1026 10900TIP3 OH289273 6.207 7.941 1.257 0.1277 0.3038 -0.1686 10900TIP3 H189274 6.161 7.859 1.243 2.3027 -0.9071 -0.7057 10900TIP3 H289275 6.189 7.964 1.348 0.8595 -1.7093 0.5373 10901TIP3 OH289276 10.500 5.445 1.007 -0.0534 -0.3794 -0.4339 10901TIP3 H189277 10.511 5.395 1.089 0.5273 -0.9632 -0.8602 10901TIP3 H289278 10.504 5.536 1.034 -0.2914 -0.5595 0.2506 10902TIP3 OH289279 5.545 2.967 3.786 0.3368 0.2669 -0.9291 10902TIP3 H189280 5.520 2.996 3.698 0.8181 -1.3689 -1.6428 10902TIP3 H289281 5.464 2.934 3.824 -0.1015 1.9288 -0.3100 10903TIP3 OH289282 1.748 0.207 1.477 0.6114 0.2914 -0.1319 10903TIP3 H189283 1.756 0.187 1.383 -0.4787 2.9942 -0.8860 10903TIP3 H289284 1.692 0.138 1.511 -1.8994 1.1190 -2.2565 10904TIP3 OH289285 4.433 2.124 8.530 -0.3045 0.8387 -0.1684 10904TIP3 H189286 4.394 2.094 8.612 -0.4707 -1.0648 -0.8830 10904TIP3 H289287 4.527 2.123 8.547 -0.2864 -0.4413 -0.2413 10905TIP3 OH289288 3.475 10.122 10.718 -0.1848 -0.0749 0.1151 10905TIP3 H189289 3.438 10.061 10.654 0.6735 -0.1491 -0.3241 10905TIP3 H289290 3.428 10.103 10.799 -1.2480 -0.0190 -0.4740 10906TIP3 OH289291 10.463 2.523 4.507 -0.3181 -0.1649 -0.7523 10906TIP3 H189292 10.395 2.588 4.488 -0.3015 0.0643 -0.0598 10906TIP3 H289293 10.545 2.565 4.481 -0.5113 -0.8271 -2.5492 10907TIP3 OH289294 6.727 1.431 9.235 -0.4968 0.3203 0.2947 10907TIP3 H189295 6.759 1.499 9.294 -0.6029 1.5466 -1.0154 10907TIP3 H289296 6.663 1.476 9.180 -0.7623 -0.9150 -0.4326 10908TIP3 OH289297 7.931 9.645 12.907 -0.3905 -0.2037 -0.0953 10908TIP3 H189298 8.026 9.641 12.907 -0.4198 -1.1736 0.5140 10908TIP3 H289299 7.907 9.659 12.816 0.3628 1.1956 -0.0969 10909TIP3 OH289300 0.379 10.879 12.655 0.4176 -0.3251 -0.2398 10909TIP3 H189301 0.299 10.895 12.606 -0.4539 0.5760 1.4138 10909TIP3 H289302 0.371 10.788 12.685 -0.0705 -0.1832 0.0639 10910TIP3 OH289303 0.565 0.366 0.971 0.2454 -0.2125 0.0420 10910TIP3 H189304 0.560 0.454 0.934 -0.2566 -0.2618 -0.0119 10910TIP3 H289305 0.637 0.371 1.035 1.4250 -0.2450 -1.2259 10911TIP3 OH289306 9.210 3.187 0.419 -0.1159 -0.4186 0.6093 10911TIP3 H189307 9.208 3.262 0.479 1.9315 -0.0201 0.2620 10911TIP3 H289308 9.125 3.189 0.375 -0.2686 1.4519 0.9112 10912TIP3 OH289309 8.824 6.041 4.869 -0.1495 -0.4876 0.5248 10912TIP3 H189310 8.740 6.011 4.834 0.5477 -0.8529 -0.8938 10912TIP3 H289311 8.887 5.977 4.838 0.7897 0.2807 0.8079 10913TIP3 OH289312 3.075 8.545 11.115 0.2376 0.0585 0.2389 10913TIP3 H189313 3.152 8.597 11.095 0.1751 0.4834 1.0627 10913TIP3 H289314 3.057 8.563 11.207 -0.4450 -0.5588 0.2362 10914TIP3 OH289315 1.912 9.619 12.469 0.5734 -0.5630 -0.0742 10914TIP3 H189316 1.924 9.713 12.483 -0.2798 -0.4405 -0.0907 10914TIP3 H289317 1.873 9.613 12.381 0.1150 -0.8876 0.1480 10915TIP3 OH289318 11.876 11.266 0.311 -0.2357 -0.0431 0.4414 10915TIP3 H189319 11.855 11.196 0.249 1.2865 -1.5591 1.5288 10915TIP3 H289320 11.951 11.311 0.272 -0.9723 0.7754 -0.0713 10916TIP3 OH289321 7.485 6.872 3.694 -0.1670 0.4253 0.8319 10916TIP3 H189322 7.516 6.783 3.712 -1.3047 -0.3104 -0.5549 10916TIP3 H289323 7.514 6.924 3.769 2.2278 -0.6799 0.7591 10917TIP3 OH289324 11.370 5.111 11.056 0.2510 0.6495 0.8610 10917TIP3 H189325 11.455 5.074 11.032 -0.3255 -1.0623 1.3458 10917TIP3 H289326 11.306 5.061 11.006 -0.5167 1.7245 0.7208 10918TIP3 OH289327 5.114 5.204 2.245 -0.2798 0.0226 -0.1342 10918TIP3 H189328 5.062 5.273 2.204 -1.0088 0.3013 1.2344 10918TIP3 H289329 5.175 5.251 2.302 0.9248 -0.3513 -1.0498 10919TIP3 OH289330 11.808 3.069 1.777 -0.0831 -0.4990 -0.2205 10919TIP3 H189331 11.844 3.005 1.716 0.3752 0.3101 -0.8297 10919TIP3 H289332 11.883 3.125 1.799 -0.9013 1.1698 -1.4368 10920TIP3 OH289333 5.513 8.718 11.237 -0.2041 0.1848 -0.0441 10920TIP3 H189334 5.444 8.664 11.200 0.3241 -1.1212 0.7957 10920TIP3 H289335 5.510 8.699 11.331 1.4041 -0.0474 -0.0113 10921TIP3 OH289336 7.399 0.374 8.602 0.1686 0.1991 0.6726 10921TIP3 H189337 7.443 0.425 8.535 0.0879 -0.3495 0.1891 10921TIP3 H289338 7.450 0.292 8.607 -0.7225 -0.3976 0.1822 10922TIP3 OH289339 11.324 8.274 0.039 0.4234 -0.0466 0.8995 10922TIP3 H189340 11.327 8.190 0.084 -0.1135 0.1320 1.2832 10922TIP3 H289341 11.294 8.336 0.106 1.9737 0.6889 0.9678 10923TIP3 OH289342 3.316 5.608 12.810 -0.2162 -0.3388 -0.0454 10923TIP3 H189343 3.289 5.698 12.792 -0.8353 -0.3777 0.6528 10923TIP3 H289344 3.326 5.568 12.723 -2.6007 -0.3836 -0.3461 10924TIP3 OH289345 8.160 4.792 4.304 -0.3249 -0.4000 0.1779 10924TIP3 H189346 8.122 4.850 4.370 2.4807 0.7683 0.8860 10924TIP3 H289347 8.205 4.724 4.353 -0.7095 -1.2523 -0.6111 10925TIP3 OH289348 4.740 10.642 10.912 -0.2875 0.5057 -0.2684 10925TIP3 H189349 4.733 10.689 10.995 -0.0184 1.1119 -0.5757 10925TIP3 H289350 4.704 10.703 10.847 0.0878 0.2984 -0.6787 10926TIP3 OH289351 8.893 0.612 9.548 0.8667 0.0391 0.1172 10926TIP3 H189352 8.833 0.543 9.575 0.5910 -0.1001 -0.8182 10926TIP3 H289353 8.959 0.616 9.618 0.5911 -0.8122 0.4286 10927TIP3 OH289354 11.213 1.231 10.487 -0.3310 -0.1618 -0.2996 10927TIP3 H189355 11.238 1.167 10.420 0.3802 0.3074 -0.4968 10927TIP3 H289356 11.168 1.300 10.438 -0.5700 -0.2295 -0.1727 10928TIP3 OH289357 11.297 1.781 10.609 0.0703 0.5125 -0.2105 10928TIP3 H189358 11.392 1.777 10.612 0.0219 -2.3868 0.5667 10928TIP3 H289359 11.272 1.818 10.694 0.4989 -1.1243 0.6604 10929TIP3 OH289360 5.032 5.104 3.817 0.4008 -0.4259 -0.2819 10929TIP3 H189361 5.070 5.021 3.788 0.3259 0.3774 -2.8914 10929TIP3 H289362 4.940 5.084 3.833 0.6264 -1.0840 0.2342 10930TIP3 OH289363 0.414 11.422 3.716 0.3539 -0.0864 -0.5334 10930TIP3 H189364 0.492 11.380 3.752 1.4232 2.6042 0.5094 10930TIP3 H289365 0.446 11.471 3.640 -0.4514 0.4952 -0.5119 10931TIP3 OH289366 11.503 7.172 1.596 0.4383 -0.1235 -0.3207 10931TIP3 H189367 11.507 7.173 1.500 -0.0988 -1.8350 -0.4107 10931TIP3 H289368 11.468 7.258 1.619 -2.5841 -0.7770 -1.9025 10932TIP3 OH289369 11.798 5.553 8.111 -0.6867 0.0602 -0.0714 10932TIP3 H189370 11.760 5.583 8.194 -1.2686 0.7837 -0.5916 10932TIP3 H289371 11.765 5.614 8.046 -0.4544 -0.6636 -0.8858 10933TIP3 OH289372 5.160 2.407 10.629 -0.2767 -0.2745 -0.4271 10933TIP3 H189373 5.079 2.366 10.659 -0.4235 -0.9360 -1.6671 10933TIP3 H289374 5.228 2.367 10.684 -0.7195 -0.1237 0.2420 10934TIP3 OH289375 7.847 7.238 1.163 -0.2049 -0.3333 0.5398 10934TIP3 H189376 7.786 7.194 1.222 -1.2257 3.0875 2.3267 10934TIP3 H289377 7.901 7.293 1.220 -1.3988 3.3432 -1.4978 10935TIP3 OH289378 10.456 6.418 4.431 0.6840 -0.7237 -0.0505 10935TIP3 H189379 10.373 6.372 4.422 0.5369 -0.3143 -0.8933 10935TIP3 H289380 10.517 6.367 4.377 0.5955 -0.1268 -0.7280 10936TIP3 OH289381 3.401 11.146 4.285 0.0514 -0.1106 0.5451 10936TIP3 H189382 3.417 11.164 4.378 0.8140 0.0792 0.3766 10936TIP3 H289383 3.454 11.210 4.238 1.0852 -1.3679 -0.0438 10937TIP3 OH289384 2.135 1.581 2.192 -0.4903 -0.3912 -0.1304 10937TIP3 H189385 2.094 1.662 2.162 -0.7615 -0.4799 -0.0052 10937TIP3 H289386 2.146 1.593 2.287 2.8230 0.9939 -0.5694 10938TIP3 OH289387 8.757 7.766 9.747 0.3259 -0.1559 0.8692 10938TIP3 H189388 8.774 7.703 9.817 -1.8167 -1.4598 0.2793 10938TIP3 H289389 8.732 7.713 9.672 -0.2682 1.3574 -0.0474 10939TIP3 OH289390 7.232 7.619 12.309 0.2639 0.3411 -0.5058 10939TIP3 H189391 7.194 7.703 12.333 0.1832 0.2917 -0.4625 10939TIP3 H289392 7.157 7.560 12.300 0.3899 0.0098 0.4749 10940TIP3 OH289393 8.931 4.721 0.935 0.4554 -0.3728 -0.3034 10940TIP3 H189394 8.925 4.794 0.874 0.4056 0.4545 0.6826 10940TIP3 H289395 8.985 4.656 0.889 0.5695 0.3087 -1.1470 10941TIP3 OH289396 6.515 6.777 11.880 0.5544 -0.2388 0.0092 10941TIP3 H189397 6.519 6.870 11.900 0.7224 -0.3538 0.5301 10941TIP3 H289398 6.588 6.762 11.820 0.3497 0.0171 -0.3040 10942TIP3 OH289399 2.261 10.449 11.639 0.0941 0.4438 0.0424 10942TIP3 H189400 2.184 10.438 11.696 -0.5977 0.5520 -0.8471 10942TIP3 H289401 2.230 10.504 11.568 0.5904 -0.6649 -1.0707 10943TIP3 OH289402 8.979 7.026 8.509 0.3112 0.0535 -0.1556 10943TIP3 H189403 8.925 7.026 8.588 0.1157 -0.7698 -0.2815 10943TIP3 H289404 9.063 6.992 8.538 -0.2066 -1.7150 -0.5671 10944TIP3 OH289405 9.044 4.396 8.249 0.5397 0.2442 -0.4064 10944TIP3 H189406 9.005 4.375 8.164 0.2088 1.8187 -0.6761 10944TIP3 H289407 9.042 4.314 8.298 -0.8942 -0.2748 -1.2882 10945TIP3 OH289408 10.110 11.473 0.543 0.6550 -0.4892 0.5693 10945TIP3 H189409 10.055 11.432 0.611 -2.4353 1.3096 -0.6331 10945TIP3 H289410 10.134 11.558 0.581 -0.4602 0.2079 -0.2240 10946TIP3 OH289411 8.722 7.606 10.542 -0.1243 -0.7362 -0.3391 10946TIP3 H189412 8.658 7.586 10.610 1.0625 0.9163 1.3745 10946TIP3 H289413 8.671 7.648 10.472 -0.8343 1.7960 1.5559 10947TIP3 OH289414 2.983 6.764 0.774 -0.9381 -0.1097 -0.4999 10947TIP3 H189415 2.973 6.789 0.682 -2.1908 -1.1087 -0.6530 10947TIP3 H289416 3.022 6.677 0.772 1.7275 0.9541 0.0136 10948TIP3 OH289417 1.178 11.916 0.912 0.1606 0.2429 -0.2466 10948TIP3 H189418 1.264 11.892 0.878 0.8521 1.2682 0.6905 10948TIP3 H289419 1.116 11.884 0.847 1.3491 1.0659 -1.8468 10949TIP3 OH289420 11.507 9.800 3.816 0.2190 -0.6651 -0.6194 10949TIP3 H189421 11.416 9.822 3.837 0.9010 0.6307 1.2826 10949TIP3 H289422 11.532 9.735 3.882 0.3688 -1.8669 -1.8248 10950TIP3 OH289423 4.263 6.269 8.613 0.1869 0.0780 0.1010 10950TIP3 H189424 4.346 6.313 8.631 1.0584 -0.9785 -1.1599 10950TIP3 H289425 4.242 6.294 8.523 -0.3331 -0.4846 0.0620 10951TIP3 OH289426 2.826 6.490 0.277 0.0521 0.0678 -0.0089 10951TIP3 H189427 2.886 6.443 0.219 0.3093 0.5895 -0.1726 10951TIP3 H289428 2.852 6.464 0.365 2.7039 2.7142 0.1660 10952TIP3 OH289429 5.086 0.670 4.668 -0.5757 -0.1225 -0.0291 10952TIP3 H189430 4.994 0.649 4.687 -0.2889 -2.8465 -1.1313 10952TIP3 H289431 5.136 0.618 4.731 0.2492 1.5150 0.7148 10953TIP3 OH289432 1.104 8.893 10.893 -0.1798 0.0842 0.3875 10953TIP3 H189433 1.184 8.845 10.873 1.1299 1.7473 1.4065 10953TIP3 H289434 1.081 8.938 10.811 -0.0264 -0.3157 0.1243 10954TIP3 OH289435 1.737 10.192 9.075 -0.3071 -0.1579 -0.3015 10954TIP3 H189436 1.795 10.199 9.150 -0.3413 1.1047 -0.3672 10954TIP3 H289437 1.744 10.101 9.046 0.1517 -0.4976 0.8622 10955TIP3 OH289438 6.725 5.784 4.265 1.1891 -0.2377 -0.1454 10955TIP3 H189439 6.762 5.830 4.341 -1.8694 0.7843 0.8654 10955TIP3 H289440 6.658 5.726 4.302 0.0551 -0.1748 -1.9964 10956TIP3 OH289441 8.534 5.368 12.662 0.0726 0.1178 0.4326 10956TIP3 H189442 8.603 5.429 12.636 -2.3256 2.7684 -0.1615 10956TIP3 H289443 8.481 5.355 12.583 1.0176 -3.7287 0.2196 10957TIP3 OH289444 4.311 5.934 8.700 0.0336 0.3091 -0.3238 10957TIP3 H189445 4.269 5.969 8.622 -0.9075 -0.4675 -0.1982 10957TIP3 H289446 4.392 5.895 8.669 -0.8353 -0.9460 -1.1105 10958TIP3 OH289447 0.733 7.820 10.016 0.0186 0.3309 -0.0752 10958TIP3 H189448 0.827 7.823 9.998 -0.1342 -1.2523 -1.3297 10958TIP3 H289449 0.704 7.910 9.998 1.1636 0.6557 -0.4517 10959TIP3 OH289450 9.502 6.535 3.012 -0.8365 -0.2725 -0.1223 10959TIP3 H189451 9.571 6.577 2.961 -0.3689 2.5357 2.5225 10959TIP3 H289452 9.545 6.464 3.058 -0.2050 0.0540 -0.2001 10960TIP3 OH289453 5.545 11.097 2.977 -0.1400 -0.5530 0.1820 10960TIP3 H189454 5.533 11.085 2.883 -1.5176 -3.1564 0.5773 10960TIP3 H289455 5.458 11.082 3.014 0.4798 -0.1082 1.8987 10961TIP3 OH289456 3.599 9.399 10.000 0.0650 -0.0379 0.2351 10961TIP3 H189457 3.666 9.449 9.954 -0.7423 0.6782 -0.1946 10961TIP3 H289458 3.557 9.347 9.932 0.4821 -0.8482 0.5805 10962TIP3 OH289459 8.217 11.077 11.838 0.0784 0.3472 -0.5365 10962TIP3 H189460 8.275 11.149 11.814 -1.1766 1.1864 -1.1660 10962TIP3 H289461 8.203 11.087 11.932 0.2846 0.6614 -0.5382 10963TIP3 OH289462 5.873 9.372 1.022 -0.5415 0.8991 -0.4061 10963TIP3 H189463 5.956 9.331 1.000 -0.1465 0.5066 1.6675 10963TIP3 H289464 5.812 9.341 0.955 0.5299 -0.3606 -0.8193 10964TIP3 OH289465 10.239 9.394 3.263 0.2200 -0.7336 0.3899 10964TIP3 H189466 10.223 9.383 3.169 1.2837 -1.6603 0.3061 10964TIP3 H289467 10.318 9.343 3.281 -0.6196 -1.5595 2.0157 10965TIP3 OH289468 11.460 10.065 8.841 0.5167 -0.1819 0.2037 10965TIP3 H189469 11.482 10.008 8.767 0.0315 -1.5027 1.0310 10965TIP3 H289470 11.526 10.044 8.907 -0.3537 -0.6492 0.9379 10966TIP3 OH289471 8.502 5.864 12.754 -0.3811 0.1717 0.1420 10966TIP3 H189472 8.569 5.799 12.777 -0.9094 -0.9040 -1.2566 10966TIP3 H289473 8.545 5.923 12.694 -0.9357 -1.1894 -1.6812 10967TIP3 OH289474 0.160 8.413 0.594 0.8518 -0.6876 -0.1298 10967TIP3 H189475 0.202 8.327 0.592 -2.3053 -2.4105 1.2112 10967TIP3 H289476 0.140 8.433 0.502 3.2596 -0.4062 -0.6565 10968TIP3 OH289477 7.410 1.470 12.573 -0.3567 0.0589 0.3514 10968TIP3 H189478 7.372 1.537 12.629 1.8175 0.8173 0.9921 10968TIP3 H289479 7.419 1.393 12.630 1.0367 0.5551 0.8194 10969TIP3 OH289480 7.007 11.125 9.468 -0.4849 -0.0467 -0.8031 10969TIP3 H189481 6.912 11.118 9.479 -0.5982 -0.3648 -1.8601 10969TIP3 H289482 7.020 11.210 9.425 -0.3373 -0.1887 -1.0467 10970TIP3 OH289483 6.364 7.016 10.010 0.0577 0.7671 -0.4847 10970TIP3 H189484 6.292 7.077 9.992 0.1495 0.4314 -2.2082 10970TIP3 H289485 6.366 6.959 9.933 1.1219 -0.2862 0.2905 10971TIP3 OH289486 1.077 0.484 12.728 -0.0002 0.1431 0.1748 10971TIP3 H189487 1.167 0.486 12.695 -0.3628 1.3461 -0.7995 10971TIP3 H289488 1.027 0.439 12.659 -0.5947 1.8396 -0.5448 10972TIP3 OH289489 11.112 7.107 4.626 0.2355 -0.4988 1.0471 10972TIP3 H189490 11.145 7.073 4.709 1.0242 0.0854 0.9860 10972TIP3 H289491 11.183 7.091 4.564 0.1546 0.2052 0.7670 10973TIP3 OH289492 5.129 10.499 2.209 0.6341 -0.4213 0.0933 10973TIP3 H189493 5.197 10.501 2.141 -2.0054 -1.4503 -2.8259 10973TIP3 H289494 5.123 10.407 2.235 -0.1069 -0.4735 -0.2343 10974TIP3 OH289495 8.115 10.763 11.891 -0.4528 0.1987 0.1893 10974TIP3 H189496 8.066 10.845 11.901 0.5106 0.6637 1.3087 10974TIP3 H289497 8.202 10.783 11.925 0.0662 -1.0499 -0.3503 10975TIP3 OH289498 1.932 0.940 2.907 -0.1379 0.1455 0.1200 10975TIP3 H189499 1.866 0.930 2.976 0.0637 1.8383 0.6004 10975TIP3 H289500 1.991 0.865 2.919 -1.0822 -0.5294 0.6681 10976TIP3 OH289501 6.430 8.338 0.487 -0.6354 0.0502 -0.3430 10976TIP3 H189502 6.350 8.340 0.435 -1.3303 -1.0627 0.6344 10976TIP3 H289503 6.402 8.307 0.573 0.5688 1.3224 0.5446 10977TIP3 OH289504 3.332 11.593 10.922 0.2455 0.2631 0.2157 10977TIP3 H189505 3.351 11.500 10.938 0.3726 0.4279 1.0747 10977TIP3 H289506 3.415 11.637 10.939 -0.3569 0.7815 2.1707 10978TIP3 OH289507 11.724 5.158 1.423 0.4016 -0.5014 1.0836 10978TIP3 H189508 11.719 5.084 1.362 -0.6560 0.1213 0.3928 10978TIP3 H289509 11.643 5.206 1.410 1.3607 1.1795 1.0454 10979TIP3 OH289510 5.097 4.713 10.505 -0.1156 0.9191 0.6294 10979TIP3 H189511 5.019 4.667 10.472 0.3243 0.8622 -0.3567 10979TIP3 H289512 5.164 4.646 10.510 0.4363 1.3770 -0.4888 10980TIP3 OH289513 11.833 11.655 7.871 -0.2919 0.4954 -0.4500 10980TIP3 H189514 11.823 11.563 7.896 1.7263 0.1357 -0.7405 10980TIP3 H289515 11.873 11.697 7.947 0.4888 0.6998 -0.9590 10981TIP3 OH289516 1.821 9.268 10.742 -0.2882 -0.2953 0.4181 10981TIP3 H189517 1.917 9.268 10.746 -0.0242 3.3606 -1.4680 10981TIP3 H289518 1.798 9.177 10.727 3.1768 -0.9223 -2.6352 10982TIP3 OH289519 3.697 6.539 3.134 -0.7634 0.1242 0.6312 10982TIP3 H189520 3.777 6.526 3.184 -1.2917 -3.1980 0.8489 10982TIP3 H289521 3.627 6.518 3.196 -1.7600 1.5668 0.0411 10983TIP3 OH289522 4.827 5.441 12.039 -0.0089 0.2865 -0.4112 10983TIP3 H189523 4.887 5.475 12.105 -0.1392 0.9610 -0.6311 10983TIP3 H289524 4.754 5.404 12.090 0.6799 -0.7410 -0.1372 10984TIP3 OH289525 6.652 5.022 0.346 0.2563 0.3947 -0.1049 10984TIP3 H189526 6.578 5.082 0.352 -0.1352 0.1134 -1.6992 10984TIP3 H289527 6.647 4.985 0.258 1.7302 -0.3766 0.0896 10985TIP3 OH289528 11.150 10.864 0.743 -0.5175 -0.0086 0.1831 10985TIP3 H189529 11.090 10.877 0.670 -0.2412 0.4208 0.0291 10985TIP3 H289530 11.112 10.914 0.815 -0.7264 -0.3339 0.3008 10986TIP3 OH289531 4.150 7.961 1.867 0.4459 0.1242 -0.2514 10986TIP3 H189532 4.204 7.897 1.820 -0.0155 -0.1526 -0.4044 10986TIP3 H289533 4.066 7.917 1.880 0.6635 0.0879 1.0946 10987TIP3 OH289534 9.675 11.642 1.097 -0.1204 -0.1172 0.3224 10987TIP3 H189535 9.735 11.591 1.043 -0.8791 -0.8616 0.1801 10987TIP3 H289536 9.721 11.651 1.181 0.0390 -1.0206 0.3447 10988TIP3 OH289537 1.494 0.088 11.445 0.0788 0.2851 0.0202 10988TIP3 H189538 1.409 0.120 11.416 0.8235 1.0154 -1.4361 10988TIP3 H289539 1.520 0.024 11.379 0.5837 -0.0781 0.5556 10989TIP3 OH289540 0.642 5.924 2.637 0.5463 -0.2140 -0.0247 10989TIP3 H189541 0.698 5.941 2.560 1.1502 1.0982 0.6819 10989TIP3 H289542 0.694 5.862 2.690 1.4729 1.1480 0.7232 10990TIP3 OH289543 9.727 9.171 3.489 -0.4156 -0.0482 0.2471 10990TIP3 H189544 9.721 9.077 3.475 -2.4522 -0.2678 1.9750 10990TIP3 H289545 9.682 9.186 3.572 -0.8530 2.5411 -0.3454 10991TIP3 OH289546 9.426 4.772 11.675 -0.2202 -0.5200 0.2482 10991TIP3 H189547 9.430 4.866 11.660 0.0409 -0.7388 -1.1386 10991TIP3 H289548 9.508 4.738 11.638 -1.3434 -1.5561 -1.4126 10992TIP3 OH289549 3.094 6.683 8.396 0.5484 0.1239 0.2140 10992TIP3 H189550 3.042 6.756 8.428 2.1965 0.0301 3.5092 10992TIP3 H289551 3.041 6.605 8.415 -0.2413 0.2929 -1.2106 10993TIP3 OH289552 1.913 2.054 1.318 -0.5805 -0.1333 0.1122 10993TIP3 H189553 1.961 1.996 1.377 0.1796 0.2879 -0.0656 10993TIP3 H289554 1.934 2.020 1.230 -1.0720 -0.2851 0.0502 10994TIP3 OH289555 8.416 5.839 12.236 -0.2138 0.1599 -0.4659 10994TIP3 H189556 8.400 5.928 12.268 0.9568 0.3226 -0.2527 10994TIP3 H289557 8.380 5.783 12.304 -1.1469 0.4612 -0.6986 10995TIP3 OH289558 5.243 1.099 11.949 0.4741 0.3697 -0.6248 10995TIP3 H189559 5.336 1.084 11.967 0.0382 -0.4528 1.0698 10995TIP3 H289560 5.212 1.015 11.915 -0.0121 0.1313 0.4002 10996TIP3 OH289561 11.260 11.105 10.162 -0.3897 -0.1832 -0.3062 10996TIP3 H189562 11.336 11.059 10.197 0.2323 -0.6510 -2.1607 10996TIP3 H289563 11.283 11.198 10.167 -1.2747 -0.0149 2.5838 10997TIP3 OH289564 11.184 9.476 2.543 -0.4092 -0.0657 -0.6531 10997TIP3 H189565 11.243 9.433 2.606 0.4010 0.1979 -1.2076 10997TIP3 H289566 11.136 9.540 2.596 0.4377 0.3250 -0.3338 10998TIP3 OH289567 3.113 8.870 4.398 0.7371 0.0572 -0.1175 10998TIP3 H189568 3.083 8.779 4.394 4.2901 -1.4771 2.2642 10998TIP3 H289569 3.046 8.916 4.448 -0.7300 -1.4511 -0.6095 10999TIP3 OH289570 0.041 2.979 8.860 -0.6571 0.0684 0.1863 10999TIP3 H189571 0.032 2.925 8.939 -1.5263 1.5994 1.1854 10999TIP3 H289572 -0.023 2.943 8.799 0.5056 -1.5732 -0.1332 11000TIP3 OH289573 5.712 8.389 2.805 0.3058 -0.5078 0.0336 11000TIP3 H189574 5.616 8.386 2.803 0.3125 -0.8493 0.1371 11000TIP3 H289575 5.733 8.453 2.873 0.1506 -0.2943 -0.1193 11001TIP3 OH289576 7.815 0.126 12.833 0.0981 -0.5503 0.3458 11001TIP3 H189577 7.887 0.176 12.796 -0.0471 -0.0554 0.7263 11001TIP3 H289578 7.742 0.140 12.773 0.0347 -0.2361 0.4951 11002TIP3 OH289579 3.565 9.283 11.982 0.0023 -0.4675 0.5234 11002TIP3 H189580 3.516 9.267 12.063 0.7564 -2.5660 0.6317 11002TIP3 H289581 3.546 9.207 11.928 -2.6209 2.0514 -2.5146 11003TIP3 OH289582 8.358 9.773 0.770 0.2304 -0.7612 -0.4306 11003TIP3 H189583 8.288 9.798 0.710 -0.3219 -1.3490 -0.0321 11003TIP3 H289584 8.321 9.785 0.857 1.2326 0.6997 -0.1672 11004TIP3 OH289585 3.543 0.840 0.488 -0.3373 0.0854 -0.3222 11004TIP3 H189586 3.506 0.922 0.522 0.1517 0.1565 0.0483 11004TIP3 H289587 3.629 0.865 0.454 -0.1095 -0.3057 -0.0414 11005TIP3 OH289588 6.381 4.039 9.470 0.2635 0.4424 -0.2961 11005TIP3 H189589 6.436 3.993 9.406 0.0685 -1.4738 0.8502 11005TIP3 H289590 6.401 3.997 9.553 -0.7920 1.7123 0.6416 11006TIP3 OH289591 4.477 3.094 11.474 -0.1872 0.0409 -0.0108 11006TIP3 H189592 4.545 3.123 11.535 1.7211 -1.4807 -1.2480 11006TIP3 H289593 4.425 3.172 11.457 0.9244 1.1569 1.4433 11007TIP3 OH289594 10.278 2.582 2.176 0.0429 -0.2240 -1.0164 11007TIP3 H189595 10.334 2.601 2.251 0.3921 -0.1229 -1.3019 11007TIP3 H289596 10.202 2.639 2.188 0.2338 0.0047 -0.8950 11008TIP3 OH289597 4.315 0.898 3.829 0.2871 -0.4148 -0.8257 11008TIP3 H189598 4.404 0.913 3.798 0.7408 -0.4460 0.4135 11008TIP3 H289599 4.264 0.968 3.788 0.8241 -0.5338 -1.7357 11009TIP3 OH289600 0.647 6.186 1.107 -0.1311 0.0021 0.1796 11009TIP3 H189601 0.624 6.255 1.170 -1.4392 0.9370 -1.2711 11009TIP3 H289602 0.732 6.212 1.072 0.4055 -0.3017 1.2113 11010TIP3 OH289603 7.749 4.863 0.664 0.8527 -0.2859 -0.1948 11010TIP3 H189604 7.724 4.782 0.709 -0.5854 -0.3470 -1.0494 11010TIP3 H289605 7.843 4.871 0.679 0.8037 -1.4822 0.9055 11011TIP3 OH289606 6.137 3.124 10.092 -0.1726 0.7181 0.1792 11011TIP3 H189607 6.043 3.112 10.100 -0.2333 0.5330 -0.7473 11011TIP3 H289608 6.173 3.036 10.095 -0.2743 0.5367 -2.3140 11012TIP3 OH289609 2.775 0.365 9.771 -0.0343 -0.2782 0.0780 11012TIP3 H189610 2.865 0.340 9.790 -0.1527 -1.3577 -0.6735 11012TIP3 H289611 2.751 0.311 9.695 -1.5516 -0.5677 0.7324 11013TIP3 OH289612 9.792 3.115 12.653 0.0860 -0.0207 -0.8651 11013TIP3 H189613 9.875 3.087 12.692 0.3182 -0.3199 -1.5648 11013TIP3 H289614 9.748 3.164 12.723 0.2297 -1.0493 -0.0121 11014TIP3 OH289615 2.432 0.406 9.736 0.1000 0.4294 -0.2139 11014TIP3 H189616 2.461 0.363 9.817 -0.6698 -0.9806 -0.6593 11014TIP3 H289617 2.422 0.498 9.760 0.1823 0.0879 1.2123 11015TIP3 OH289618 1.005 3.320 10.232 0.8917 -0.5397 0.1301 11015TIP3 H189619 0.943 3.393 10.229 -0.2981 -1.5003 0.4822 11015TIP3 H289620 1.080 3.354 10.282 -0.6835 -0.2877 2.4827 11016TIP3 OH289621 3.622 1.009 8.038 -0.2571 0.0126 -0.2578 11016TIP3 H189622 3.646 1.047 8.122 0.2823 -0.2646 -0.2861 11016TIP3 H289623 3.527 0.995 8.044 -0.3261 0.6002 0.0522 11017TIP3 OH289624 3.820 11.315 3.867 0.1197 0.5687 0.0435 11017TIP3 H189625 3.830 11.394 3.921 -0.4176 0.1728 0.7488 11017TIP3 H289626 3.903 11.269 3.877 0.3261 0.9060 -0.1298 11018TIP3 OH289627 9.146 9.195 12.745 0.1559 0.1581 0.2255 11018TIP3 H189628 9.164 9.189 12.651 -1.2650 0.9919 -0.1228 11018TIP3 H289629 9.154 9.105 12.776 0.2910 -0.1858 -0.7537 11019TIP3 OH289630 1.526 10.053 0.700 -0.2582 -0.5343 0.2871 11019TIP3 H189631 1.597 10.056 0.636 -0.8640 -1.5868 -0.4706 11019TIP3 H289632 1.449 10.031 0.648 -1.2455 1.0165 1.0193 11020TIP3 OH289633 6.225 10.443 11.302 0.4592 0.0512 -0.5346 11020TIP3 H189634 6.267 10.360 11.327 0.6270 -0.0364 -1.0866 11020TIP3 H289635 6.291 10.489 11.251 0.7599 1.0277 0.6895 11021TIP3 OH289636 0.437 6.977 9.672 0.0896 -0.0817 0.6802 11021TIP3 H189637 0.426 7.066 9.639 1.7608 0.0123 0.3290 11021TIP3 H289638 0.530 6.959 9.663 -0.4357 -2.5206 -0.9549 11022TIP3 OH289639 6.827 10.517 3.551 0.4275 -0.3074 -0.6038 11022TIP3 H189640 6.812 10.612 3.548 1.1294 -0.1348 0.8434 11022TIP3 H289641 6.762 10.484 3.613 -0.6238 -0.9877 -1.9880 11023TIP3 OH289642 0.453 10.997 9.133 -0.6999 -0.7990 0.1421 11023TIP3 H189643 0.460 11.092 9.139 0.5228 -0.8897 0.3314 11023TIP3 H289644 0.492 10.975 9.048 -0.4625 -1.1775 0.3464 11024TIP3 OH289645 8.722 2.278 11.736 0.0924 -0.3070 0.1282 11024TIP3 H189646 8.697 2.278 11.828 -0.2088 -0.4495 0.0508 11024TIP3 H289647 8.662 2.214 11.696 1.6678 -1.9040 0.2168 11025TIP3 OH289648 1.852 7.400 8.990 -0.4640 0.1498 -0.1519 11025TIP3 H189649 1.920 7.361 8.935 1.3463 2.9729 -0.1125 11025TIP3 H289650 1.893 7.408 9.076 -0.9784 1.5039 -0.0192 11026TIP3 OH289651 9.534 5.938 11.579 0.0243 0.1591 0.0021 11026TIP3 H189652 9.525 5.924 11.485 0.5723 1.4278 -0.2625 11026TIP3 H289653 9.596 6.010 11.587 -0.1579 0.1999 1.3303 11027TIP3 OH289654 1.747 2.774 10.969 -0.0807 0.0011 0.3768 11027TIP3 H189655 1.745 2.753 11.062 0.0440 -0.2366 0.3275 11027TIP3 H289656 1.782 2.863 10.965 1.6347 -0.6399 0.4566 11028TIP3 OH289657 0.532 10.815 0.807 -0.8615 -0.7020 -0.3872 11028TIP3 H189658 0.494 10.902 0.799 -0.5123 -0.7012 -2.5158 11028TIP3 H289659 0.621 10.830 0.838 -0.4261 -0.1765 -1.8206 11029TIP3 OH289660 1.248 3.618 12.737 0.0828 -0.0171 0.3521 11029TIP3 H189661 1.287 3.706 12.730 2.5920 -1.0019 1.0484 11029TIP3 H289662 1.241 3.603 12.831 2.8089 -1.7574 0.3913 11030TIP3 OH289663 11.272 10.100 1.342 0.0757 0.2891 0.3274 11030TIP3 H189664 11.340 10.061 1.287 -0.3731 -0.9345 0.6105 11030TIP3 H289665 11.287 10.061 1.428 0.0923 1.3594 0.8236 11031TIP3 OH289666 8.677 7.071 1.003 0.3711 0.2370 -0.3974 11031TIP3 H189667 8.652 7.152 0.957 -0.4904 0.3615 0.2697 11031TIP3 H289668 8.730 7.024 0.939 0.4477 1.0872 -0.9919 11032TIP3 OH289669 5.847 10.051 11.336 0.1714 0.2893 -0.4722 11032TIP3 H189670 5.856 9.978 11.274 -1.6954 -0.3111 -0.1004 11032TIP3 H289671 5.916 10.035 11.401 1.0641 -0.0194 -1.4545 11033TIP3 OH289672 7.880 11.264 3.162 0.2574 0.0537 0.2138 11033TIP3 H189673 7.803 11.255 3.106 0.4760 0.3247 -0.1318 11033TIP3 H289674 7.903 11.356 3.157 1.4008 -0.2540 -0.7633 11034TIP3 OH289675 2.251 11.710 12.002 -0.1243 0.7671 -0.6879 11034TIP3 H189676 2.327 11.757 12.037 -0.1001 -0.1456 0.5937 11034TIP3 H289677 2.176 11.764 12.027 0.0866 1.6183 -1.8640 11035TIP3 OH289678 11.124 9.158 3.629 0.2910 0.0204 0.4235 11035TIP3 H189679 11.067 9.083 3.617 0.1747 0.0279 0.8946 11035TIP3 H289680 11.208 9.121 3.656 0.2277 0.0560 0.6758 11036TIP3 OH289681 0.140 9.647 9.053 0.2824 0.0279 -0.0686 11036TIP3 H189682 0.048 9.632 9.074 -0.0160 0.7561 -0.8194 11036TIP3 H289683 0.140 9.724 8.997 1.3087 -0.2166 -0.4320 11037TIP3 OH289684 0.983 4.958 0.078 -0.2869 0.4206 -0.1816 11037TIP3 H189685 0.897 4.919 0.063 -0.4291 1.0775 -1.0912 11037TIP3 H289686 1.020 4.969 -0.009 0.9691 -0.3709 0.2208 11038TIP3 OH289687 7.475 10.276 10.513 0.0542 0.0424 0.6087 11038TIP3 H189688 7.440 10.351 10.464 0.4193 0.4183 0.9124 11038TIP3 H289689 7.506 10.313 10.595 0.2192 -0.4506 0.7741 11039TIP3 OH289690 7.533 5.053 4.488 -0.0677 0.7429 0.0482 11039TIP3 H189691 7.572 4.986 4.544 -0.6136 -0.4422 -0.9484 11039TIP3 H289692 7.452 5.014 4.456 0.7694 0.9081 -2.4726 11040TIP3 OH289693 6.107 5.831 9.940 0.6072 -0.0515 -0.1676 11040TIP3 H189694 6.152 5.915 9.952 2.4181 -1.0719 0.5696 11040TIP3 H289695 6.082 5.805 10.029 -0.7387 0.0814 -0.4808 11041TIP3 OH289696 4.115 0.654 9.753 0.0575 0.1402 -0.2466 11041TIP3 H189697 4.144 0.563 9.758 0.0298 0.1267 -0.3264 11041TIP3 H289698 4.027 0.653 9.790 1.6440 0.8947 4.0485 11042TIP3 OH289699 1.565 11.038 4.398 -0.0516 0.3200 -0.4731 11042TIP3 H189700 1.659 11.031 4.383 -0.1055 -0.0167 -0.6507 11042TIP3 H289701 1.542 10.959 4.447 0.1453 1.4626 1.5612 11043TIP3 OH289702 0.313 10.378 10.956 0.2479 0.0110 -0.4848 11043TIP3 H189703 0.391 10.430 10.936 0.5419 0.1401 0.9496 11043TIP3 H289704 0.320 10.359 11.049 -2.1159 1.1658 -0.0082 11044TIP3 OH289705 4.165 8.003 0.202 0.5351 -0.2327 0.2332 11044TIP3 H189706 4.185 8.093 0.228 2.1127 -0.5051 0.0665 11044TIP3 H289707 4.086 8.010 0.149 1.7814 1.3519 -1.5284 11045TIP3 OH289708 9.397 4.959 1.474 -0.3227 0.1427 -0.1711 11045TIP3 H189709 9.371 4.980 1.564 -1.2083 -0.9543 -0.1480 11045TIP3 H289710 9.416 5.044 1.434 -1.7800 0.8172 0.5046 11046TIP3 OH289711 3.059 11.159 3.259 -0.8761 0.4186 -0.0809 11046TIP3 H189712 3.036 11.237 3.310 2.9216 2.1815 -0.7288 11046TIP3 H289713 3.030 11.179 3.170 -2.9163 -0.4689 0.3268 11047TIP3 OH289714 1.815 10.900 0.496 0.2808 0.6123 0.8178 11047TIP3 H189715 1.781 10.959 0.429 0.4220 0.1755 0.3508 11047TIP3 H289716 1.788 10.813 0.467 1.1093 0.3349 0.8522 11048TIP3 OH289717 3.572 5.454 1.558 0.0333 -0.3310 -0.2659 11048TIP3 H189718 3.597 5.500 1.639 0.9970 1.3711 -1.4699 11048TIP3 H289719 3.480 5.429 1.572 -0.2971 1.3182 0.7551 11049TIP3 OH289720 7.865 4.248 12.303 -0.1623 0.3571 0.8880 11049TIP3 H189721 7.953 4.225 12.333 -0.1239 1.8002 2.0178 11049TIP3 H289722 7.861 4.343 12.313 -0.8920 0.7067 -1.8770 11050TIP3 OH289723 0.196 5.617 2.563 -0.9090 -0.0306 0.0296 11050TIP3 H189724 0.166 5.685 2.623 -0.6311 -1.6650 2.1129 11050TIP3 H289725 0.281 5.589 2.598 -1.8332 -2.7023 0.3890 11051TIP3 OH289726 8.952 9.376 3.952 -0.5753 -0.1324 0.3510 11051TIP3 H189727 8.903 9.439 3.899 -2.5797 0.7590 3.0291 11051TIP3 H289728 9.031 9.424 3.978 -1.1066 0.5706 0.7120 11052TIP3 OH289729 2.678 1.338 1.999 -0.8515 -0.0123 0.5782 11052TIP3 H189730 2.585 1.340 2.021 -1.5094 0.8793 -1.9090 11052TIP3 H289731 2.685 1.271 1.931 -0.4101 2.3082 -1.8167 11053TIP3 OH289732 7.948 4.419 0.608 0.5365 0.0825 0.0323 11053TIP3 H189733 7.988 4.340 0.645 1.5084 0.9362 0.9056 11053TIP3 H289734 7.882 4.444 0.673 -0.4693 -0.5426 -0.7266 11054TIP3 OH289735 9.887 10.779 9.507 0.1567 0.0988 -0.4171 11054TIP3 H189736 9.906 10.703 9.561 0.5205 1.1168 0.9461 11054TIP3 H289737 9.963 10.787 9.449 0.6507 0.0878 0.2196 11055TIP3 OH289738 2.076 6.657 0.499 0.7877 0.3904 -0.0375 11055TIP3 H189739 1.990 6.622 0.523 1.0389 -0.5920 -0.5565 11055TIP3 H289740 2.061 6.697 0.413 1.3956 -2.1122 -1.4038 11056TIP3 OH289741 10.567 5.465 2.291 -0.9345 0.5745 0.3087 11056TIP3 H189742 10.587 5.371 2.288 -1.0834 0.5745 -0.7807 11056TIP3 H289743 10.512 5.474 2.369 -2.0290 -0.4720 -0.2998 11057TIP3 OH289744 9.416 9.700 1.922 -0.2161 0.0420 -0.3796 11057TIP3 H189745 9.430 9.610 1.892 -1.3106 -0.2051 -0.1852 11057TIP3 H289746 9.478 9.711 1.994 -0.9068 -0.9734 0.3977 11058TIP3 OH289747 7.573 4.072 10.728 -0.4332 -0.2348 0.0541 11058TIP3 H189748 7.648 4.128 10.749 -0.1776 -0.9986 1.2576 11058TIP3 H289749 7.607 3.983 10.732 -1.1799 -0.5490 -0.3502 11059TIP3 OH289750 1.922 4.029 9.893 1.1189 0.9714 0.3164 11059TIP3 H189751 2.006 3.996 9.926 -0.4902 -1.9055 1.9909 11059TIP3 H289752 1.895 4.094 9.958 1.0105 0.1298 1.1521 11060TIP3 OH289753 9.249 5.572 1.991 0.1606 0.0440 0.1980 11060TIP3 H189754 9.164 5.584 2.034 0.7659 0.8338 1.2293 11060TIP3 H289755 9.290 5.659 1.996 0.2700 0.1562 -2.0018 11061TIP3 OH289756 2.402 10.175 1.626 -0.4435 1.2872 0.2264 11061TIP3 H189757 2.469 10.127 1.577 -0.6263 0.9987 0.2597 11061TIP3 H289758 2.418 10.151 1.718 -2.2058 -0.8668 0.0628 11062TIP3 OH289759 8.052 9.292 8.908 0.1270 -0.3647 0.2244 11062TIP3 H189760 7.978 9.311 8.966 -0.6203 0.9664 -1.1054 11062TIP3 H289761 8.091 9.377 8.890 -0.1368 -0.6384 -1.8253 11063TIP3 OH289762 10.853 4.722 3.643 0.1956 0.0000 0.4243 11063TIP3 H189763 10.836 4.632 3.671 -1.9986 0.4283 0.6109 11063TIP3 H289764 10.943 4.739 3.670 0.0966 -1.5773 1.8881 11064TIP3 OH289765 8.532 4.330 2.493 -0.2082 0.2191 0.2127 11064TIP3 H189766 8.482 4.341 2.574 -1.1341 2.1949 -0.5515 11064TIP3 H289767 8.553 4.419 2.465 -1.0924 -0.2865 -2.3920 11065TIP3 OH289768 0.361 8.853 9.948 0.0847 -0.6467 0.2480 11065TIP3 H189769 0.360 8.949 9.943 0.5893 -0.7013 -3.1360 11065TIP3 H289770 0.453 8.830 9.939 -0.2252 -1.4507 -1.1624 11066TIP3 OH289771 4.738 10.900 3.927 -0.2961 0.5652 0.1223 11066TIP3 H189772 4.676 10.913 3.855 0.7124 2.6050 -0.4803 11066TIP3 H289773 4.767 10.989 3.949 3.8146 -0.3150 -0.9394 11067TIP3 OH289774 0.478 1.787 0.061 -0.0983 -0.5058 0.0431 11067TIP3 H189775 0.409 1.836 0.105 -0.6010 -1.8833 0.8530 11067TIP3 H289776 0.446 1.774 -0.028 -0.3191 -0.0850 0.0602 11068TIP3 OH289777 9.872 9.491 0.022 -0.2010 -0.4445 -0.0648 11068TIP3 H189778 9.889 9.582 0.046 0.4784 -1.0728 2.0780 11068TIP3 H289779 9.783 9.491 -0.013 0.5230 1.3375 -2.1099 11069TIP3 OH289780 6.486 9.601 11.202 0.2561 -0.1943 -0.4333 11069TIP3 H189781 6.401 9.624 11.164 -0.3999 -0.1425 0.9962 11069TIP3 H289782 6.543 9.674 11.180 -0.4301 0.3964 -0.2868 11070TIP3 OH289783 5.072 7.844 12.903 -0.0120 -0.5753 -0.3809 11070TIP3 H189784 4.986 7.871 12.871 0.0697 -0.0974 -0.1922 11070TIP3 H289785 5.054 7.806 12.989 0.0418 0.0572 -0.0908 11071TIP3 OH289786 1.839 6.931 11.735 0.2531 0.5894 -0.1300 11071TIP3 H189787 1.932 6.910 11.731 0.3745 1.1865 -0.5072 11071TIP3 H289788 1.828 7.003 11.673 0.0775 2.5631 2.0634 11072TIP3 OH289789 11.108 9.222 2.241 -0.1503 -0.2499 0.1909 11072TIP3 H189790 11.198 9.252 2.254 -0.6198 0.3735 2.2983 11072TIP3 H289791 11.101 9.208 2.146 2.4432 -1.2573 0.0603 11073TIP3 OH289792 10.894 8.904 0.805 0.3961 0.3111 0.2215 11073TIP3 H189793 10.798 8.907 0.811 0.3524 2.3170 -0.3983 11073TIP3 H289794 10.911 8.850 0.728 -0.4257 2.1368 -1.3465 11074TIP3 OH289795 11.627 7.769 1.785 -0.7386 0.4257 -0.1517 11074TIP3 H189796 11.588 7.688 1.817 -1.7720 0.4041 -1.3835 11074TIP3 H289797 11.689 7.794 1.853 -0.0377 -1.6415 0.0577 11075TIP3 OH289798 -0.015 9.543 1.144 -0.7120 0.2893 -0.4086 11075TIP3 H189799 0.023 9.457 1.124 1.1450 0.9879 -0.1547 11075TIP3 H289800 0.056 9.605 1.124 -0.6562 1.4931 2.9640 11076TIP3 OH289801 8.618 1.753 3.512 0.4243 0.1327 0.5683 11076TIP3 H189802 8.627 1.834 3.562 0.7938 0.4468 -0.0070 11076TIP3 H289803 8.689 1.755 3.449 0.7976 -0.9203 0.9338 11077TIP3 OH289804 3.163 9.232 12.020 -0.0019 0.2997 0.1206 11077TIP3 H189805 3.229 9.233 12.090 -0.0802 0.9749 0.1938 11077TIP3 H289806 3.213 9.251 11.941 -0.1348 1.0373 0.2072 11078TIP3 OH289807 8.570 6.702 12.514 0.3283 0.0465 0.2827 11078TIP3 H189808 8.620 6.627 12.546 -0.0872 -0.5116 -0.3661 11078TIP3 H289809 8.623 6.738 12.443 0.5694 0.4235 0.6529 11079TIP3 OH289810 2.493 10.125 9.116 0.1173 -0.0024 0.1731 11079TIP3 H189811 2.538 10.040 9.115 -0.8474 -0.5536 1.7549 11079TIP3 H289812 2.564 10.189 9.128 0.6465 -0.7297 1.0135 11080TIP3 OH289813 6.042 8.676 12.298 0.4735 -0.9228 -0.1186 11080TIP3 H189814 6.097 8.612 12.344 0.8966 -0.2310 0.3528 11080TIP3 H289815 5.954 8.640 12.306 0.4372 -0.5477 1.7970 11081TIP3 OH289816 4.780 4.228 0.604 0.4283 0.2517 0.1599 11081TIP3 H189817 4.689 4.199 0.598 1.0588 -1.7619 -0.3441 11081TIP3 H289818 4.775 4.313 0.648 -1.5892 -0.4058 1.3353 11082TIP3 OH289819 6.546 4.915 12.477 0.5671 -0.4643 0.6883 11082TIP3 H189820 6.508 4.898 12.563 0.6594 -1.0074 0.6268 11082TIP3 H289821 6.638 4.934 12.494 0.8421 -1.6383 0.6333 11083TIP3 OH289822 7.113 6.443 9.005 0.8089 -0.1237 -0.1002 11083TIP3 H189823 7.170 6.496 9.061 1.1534 -0.9662 0.3638 11083TIP3 H289824 7.060 6.391 9.066 -0.2164 0.3765 -0.5306 11084TIP3 OH289825 6.018 9.719 12.698 -0.1838 -0.0789 -0.1896 11084TIP3 H189826 5.948 9.784 12.710 -0.1301 0.0397 -0.4939 11084TIP3 H289827 6.056 9.741 12.613 0.3651 -0.0130 0.0700 11085TIP3 OH289828 0.683 8.527 2.312 -0.2536 -0.4338 0.2444 11085TIP3 H189829 0.653 8.605 2.359 -0.9567 1.4363 -3.0228 11085TIP3 H289830 0.779 8.531 2.318 -0.2477 1.1224 -0.4550 11086TIP3 OH289831 5.754 11.028 8.852 -0.1987 -0.3640 -0.3749 11086TIP3 H189832 5.723 11.092 8.788 -0.0503 0.9057 0.7857 11086TIP3 H289833 5.675 10.983 8.881 -0.3629 -0.3902 -0.8532 11087TIP3 OH289834 0.426 10.063 11.533 0.2177 -0.5222 0.1780 11087TIP3 H189835 0.394 10.053 11.622 1.7683 0.0517 0.8379 11087TIP3 H289836 0.518 10.087 11.543 0.0282 1.1278 -1.5437 11088TIP3 OH289837 4.663 9.217 1.415 -0.4559 0.0917 0.9112 11088TIP3 H189838 4.612 9.272 1.355 0.8646 0.7490 0.3608 11088TIP3 H289839 4.602 9.198 1.487 -1.0618 2.0108 0.9547 11089TIP3 OH289840 9.505 9.772 3.114 0.5152 -0.2653 0.2354 11089TIP3 H189841 9.550 9.744 3.193 0.6213 0.6925 0.5263 11089TIP3 H289842 9.459 9.694 3.083 -0.9804 -0.2661 2.2361 11090TIP3 OH289843 5.505 10.014 3.136 -0.6660 -0.0341 -0.6013 11090TIP3 H189844 5.567 10.037 3.205 -1.1944 -2.1988 0.7154 11090TIP3 H289845 5.560 9.996 3.059 0.0197 1.3851 -0.4660 11091TIP3 OH289846 5.680 0.222 2.606 -0.2848 0.3623 -0.0404 11091TIP3 H189847 5.701 0.312 2.630 1.1691 -0.0343 0.2940 11091TIP3 H289848 5.758 0.190 2.562 -1.6261 -0.0390 -2.2709 11092TIP3 OH289849 7.052 9.748 12.685 -0.2192 0.2607 -0.1995 11092TIP3 H189850 7.064 9.771 12.777 -1.1256 -1.1680 0.3130 11092TIP3 H289851 7.087 9.659 12.678 1.5420 1.0017 -1.6890 11093TIP3 OH289852 7.601 4.170 9.294 0.3865 -0.1645 0.3026 11093TIP3 H189853 7.598 4.131 9.207 1.5466 -0.8100 0.5294 11093TIP3 H289854 7.674 4.125 9.338 0.2903 0.6666 1.3511 11094TIP3 OH289855 8.030 4.732 0.959 -0.0595 -0.3767 -0.4246 11094TIP3 H189856 8.048 4.775 0.875 2.1538 -0.0078 0.1879 11094TIP3 H289857 7.967 4.790 1.002 -0.7927 -0.2833 -1.5586 11095TIP3 OH289858 10.229 1.649 3.223 -0.0001 0.0492 -0.5677 11095TIP3 H189859 10.185 1.710 3.163 -1.4198 -0.8951 -0.5258 11095TIP3 H289860 10.193 1.670 3.309 -0.0611 -0.4597 -0.4673 11096TIP3 OH289861 7.738 5.477 10.817 -0.1427 -0.0150 -0.0945 11096TIP3 H189862 7.714 5.491 10.909 -0.4805 1.8039 -0.4145 11096TIP3 H289863 7.811 5.537 10.802 0.2135 -0.6332 -0.8928 11097TIP3 OH289864 10.643 4.753 11.705 0.2684 -0.5994 -0.1388 11097TIP3 H189865 10.569 4.800 11.743 -0.1796 -3.5884 3.2484 11097TIP3 H289866 10.717 4.776 11.762 1.2025 -0.1827 -1.4874 11098TIP3 OH289867 7.581 10.171 4.749 -0.1865 -0.1391 0.0831 11098TIP3 H189868 7.673 10.169 4.776 0.4816 -0.0034 -2.0186 11098TIP3 H289869 7.558 10.264 4.750 0.0638 -0.0647 -0.4513 11099TIP3 OH289870 1.645 0.611 3.675 0.2667 0.4891 -0.6623 11099TIP3 H189871 1.706 0.675 3.713 -0.5324 0.4613 0.7354 11099TIP3 H289872 1.567 0.663 3.654 -0.0114 0.1550 -0.4623 11100TIP3 OH289873 8.749 10.981 1.506 -0.5007 -0.1840 -0.1563 11100TIP3 H189874 8.790 11.007 1.423 1.7951 0.5426 1.1134 11100TIP3 H289875 8.758 11.058 1.562 -0.7306 -1.1258 1.2157 11101TIP3 OH289876 5.214 4.310 1.002 0.1767 -0.3186 -0.2059 11101TIP3 H189877 5.289 4.256 1.026 -0.5000 -1.4647 -0.6180 11101TIP3 H289878 5.211 4.308 0.907 -1.7198 -2.2375 -0.1745 11102TIP3 OH289879 8.856 8.719 2.511 0.6024 -0.3316 0.0570 11102TIP3 H189880 8.878 8.758 2.426 -0.2410 -0.3894 -0.1920 11102TIP3 H289881 8.895 8.632 2.508 1.0948 -0.1145 -0.0282 11103TIP3 OH289882 3.101 7.556 9.648 -0.0545 -0.0580 0.4999 11103TIP3 H189883 3.050 7.488 9.604 -2.2704 0.3786 2.2031 11103TIP3 H289884 3.188 7.517 9.661 -0.3212 -1.3570 -1.3238 11104TIP3 OH289885 7.194 8.385 10.348 0.2093 -0.2003 0.1851 11104TIP3 H189886 7.289 8.387 10.359 0.2010 1.9573 0.3873 11104TIP3 H289887 7.165 8.315 10.406 1.7568 -1.9068 -0.9912 11105TIP3 OH289888 7.046 10.017 3.183 0.6343 0.4039 0.2181 11105TIP3 H189889 7.103 10.093 3.195 2.0198 -0.4924 -0.3787 11105TIP3 H289890 7.026 9.987 3.271 -0.9953 2.1875 0.5057 11106TIP3 OH289891 2.636 8.553 2.449 -0.3370 -0.0189 0.1665 11106TIP3 H189892 2.581 8.631 2.448 1.8549 1.6577 0.4814 11106TIP3 H289893 2.640 8.527 2.541 1.0084 1.1626 0.4825 11107TIP3 OH289894 7.871 4.493 4.411 0.3571 -0.8699 0.3908 11107TIP3 H189895 7.893 4.462 4.499 1.2127 -0.0798 0.4693 11107TIP3 H289896 7.776 4.503 4.413 0.4691 0.1397 1.5739 11108TIP3 OH289897 11.692 7.171 0.285 -0.0581 0.1726 0.2993 11108TIP3 H189898 11.661 7.261 0.296 -0.0148 0.1872 0.3038 11108TIP3 H289899 11.691 7.156 0.191 5.1607 2.0863 -0.4081 11109TIP3 OH289900 8.143 6.160 9.528 -0.2481 -0.3286 0.6254 11109TIP3 H189901 8.229 6.143 9.567 -0.1364 -0.3744 0.3669 11109TIP3 H289902 8.087 6.090 9.561 0.0989 -0.9684 -0.0851 11110TIP3 OH289903 3.239 8.879 9.181 -0.3309 0.0937 0.5074 11110TIP3 H189904 3.268 8.969 9.166 1.0015 -0.1530 1.4573 11110TIP3 H289905 3.153 8.875 9.139 -0.2837 1.7159 0.1719 11111TIP3 OH289906 7.662 4.302 2.558 0.0301 -0.1950 -0.4249 11111TIP3 H189907 7.741 4.354 2.545 0.4315 -0.4166 1.0416 11111TIP3 H289908 7.664 4.276 2.650 -1.1754 -1.1521 -0.6376 11112TIP3 OH289909 2.921 11.692 2.301 -0.4436 0.1711 -0.2063 11112TIP3 H189910 2.855 11.641 2.254 -1.9041 0.2125 1.6688 11112TIP3 H289911 2.890 11.783 2.294 -1.1536 0.1015 1.4063 11113TIP3 OH289912 11.566 3.681 4.980 0.5180 0.1558 0.1033 11113TIP3 H189913 11.625 3.753 4.956 0.0425 0.8513 0.9692 11113TIP3 H289914 11.619 3.602 4.968 1.1272 0.6561 -0.6279 11114TIP3 OH289915 7.263 9.941 0.111 -0.3187 0.0496 0.1544 11114TIP3 H189916 7.174 9.930 0.144 -0.4722 1.4077 0.2637 11114TIP3 H289917 7.319 9.916 0.185 -0.6363 0.8760 0.6892 11115TIP3 OH289918 10.077 4.207 0.414 -0.6796 0.3386 0.1008 11115TIP3 H189919 10.137 4.138 0.385 0.4015 1.7604 -1.2728 11115TIP3 H289920 10.074 4.268 0.340 -0.7199 2.2915 1.6319 11116TIP3 OH289921 0.038 9.884 9.472 0.0475 -0.2438 0.3979 11116TIP3 H189922 -0.008 9.891 9.557 1.4138 -1.2351 1.2571 11116TIP3 H289923 0.090 9.804 9.480 -0.2555 -0.6811 -1.6349 11117TIP3 OH289924 1.962 3.597 10.801 -0.4472 -0.0460 0.9480 11117TIP3 H189925 1.882 3.549 10.781 -1.2022 1.2551 0.7062 11117TIP3 H289926 1.984 3.643 10.720 1.4889 -1.6125 0.4912 11118TIP3 OH289927 0.425 5.059 10.446 -0.2601 -0.3550 -0.0285 11118TIP3 H189928 0.435 4.964 10.451 -0.7102 -0.3554 2.2306 11118TIP3 H289929 0.502 5.093 10.490 -1.4348 0.1816 1.7337 11119TIP3 OH289930 10.467 5.627 3.273 -0.5854 -0.1872 -0.4976 11119TIP3 H189931 10.494 5.708 3.231 -2.2641 0.9678 0.5147 11119TIP3 H289932 10.549 5.582 3.295 0.4095 1.6141 -0.3819 11120TIP3 OH289933 10.956 8.059 1.853 -0.4861 0.1190 1.0265 11120TIP3 H189934 10.952 7.992 1.784 0.2205 -0.5836 1.6518 11120TIP3 H289935 11.005 8.018 1.924 0.5896 1.5420 1.1528 11121TIP3 OH289936 4.793 2.806 3.815 -0.3723 -0.3033 0.4357 11121TIP3 H189937 4.871 2.861 3.806 -1.9807 1.7929 -2.2272 11121TIP3 H289938 4.732 2.859 3.868 -0.2113 -1.7543 2.1623 11122TIP3 OH289939 11.244 1.095 8.583 -0.0437 0.1431 -0.0572 11122TIP3 H189940 11.239 1.007 8.545 1.4069 0.0584 -0.0874 11122TIP3 H289941 11.233 1.154 8.508 -0.0022 -0.0149 -0.1879 11123TIP3 OH289942 8.319 9.407 10.100 -0.2467 0.5166 -0.4524 11123TIP3 H189943 8.394 9.417 10.040 0.0109 3.9301 0.2413 11123TIP3 H289944 8.359 9.388 10.185 0.1323 4.0296 0.2905 11124TIP3 OH289945 8.158 0.749 11.852 0.0543 0.3547 0.3252 11124TIP3 H189946 8.211 0.733 11.774 -1.8073 0.7336 -1.0979 11124TIP3 H289947 8.069 0.761 11.819 -0.9226 -0.0435 2.5758 11125TIP3 OH289948 2.257 2.218 12.880 -0.1000 -0.1303 -0.0653 11125TIP3 H189949 2.335 2.240 12.932 0.6001 -0.3844 -0.9808 11125TIP3 H289950 2.217 2.303 12.861 1.3903 0.2551 -1.7515 11126TIP3 OH289951 11.565 3.627 10.206 0.1395 0.3009 0.3731 11126TIP3 H189952 11.550 3.533 10.196 0.0647 0.2766 0.6817 11126TIP3 H289953 11.489 3.668 10.164 0.4258 0.2366 -0.2052 11127TIP3 OH289954 10.070 2.654 1.424 -0.5648 0.1250 0.4770 11127TIP3 H189955 10.073 2.626 1.332 1.1091 0.9853 0.2353 11127TIP3 H289956 10.115 2.738 1.425 -0.5560 0.1282 2.1072 11128TIP3 OH289957 8.610 3.971 0.386 0.3383 0.2943 0.3452 11128TIP3 H189958 8.635 3.950 0.477 -2.3896 0.7744 1.2903 11128TIP3 H289959 8.690 4.007 0.348 1.0167 2.2697 3.2643 11129TIP3 OH289960 11.670 3.966 11.160 0.2730 0.6168 0.2459 11129TIP3 H189961 11.750 4.003 11.124 0.0852 -0.8367 -1.8459 11129TIP3 H289962 11.607 4.038 11.158 0.7006 0.9777 -0.9678 11130TIP3 OH289963 9.910 4.945 0.497 -0.4941 -0.2093 -0.5462 11130TIP3 H189964 9.883 5.003 0.426 1.2867 0.3599 -0.8113 11130TIP3 H289965 9.999 4.973 0.518 0.4224 -2.7871 -0.6336 11131TIP3 OH289966 11.469 10.165 11.379 -0.2632 0.9312 0.3572 11131TIP3 H189967 11.561 10.139 11.379 -0.6191 -0.7826 -2.3663 11131TIP3 H289968 11.455 10.204 11.465 2.9541 1.1984 0.9045 11132TIP3 OH289969 9.663 8.823 11.062 -0.3255 0.3695 -0.0255 11132TIP3 H189970 9.600 8.894 11.048 0.8440 1.4792 0.0964 11132TIP3 H289971 9.738 8.847 11.007 -0.8952 -2.1494 -2.0677 11133TIP3 OH289972 6.573 11.857 1.287 -0.7390 -0.2074 0.2931 11133TIP3 H189973 6.550 11.947 1.264 -0.4039 -0.6241 -1.8160 11133TIP3 H289974 6.668 11.858 1.297 -0.7593 -0.2945 0.5168 11134TIP3 OH289975 3.637 1.024 4.507 -0.0164 0.2908 0.0336 11134TIP3 H189976 3.635 1.099 4.447 1.7703 0.5467 0.2144 11134TIP3 H289977 3.730 1.002 4.513 -0.2603 -0.3397 1.9769 11135TIP3 OH289978 3.875 9.718 9.257 0.0400 0.5243 -0.1584 11135TIP3 H189979 3.791 9.755 9.229 1.2526 1.3219 -3.1707 11135TIP3 H289980 3.851 9.642 9.310 -2.6083 0.5614 -1.1182 11136TIP3 OH289981 3.590 7.887 2.321 0.2118 -0.4410 0.3614 11136TIP3 H189982 3.631 7.802 2.338 3.1170 0.0063 -3.0934 11136TIP3 H289983 3.639 7.948 2.376 -0.5173 -0.7076 1.3320 11137TIP3 OH289984 10.574 2.394 9.570 0.1844 -0.0000 -0.5350 11137TIP3 H189985 10.496 2.420 9.521 -1.1464 -1.7040 0.5848 11137TIP3 H289986 10.642 2.385 9.504 -0.4159 1.9133 -1.4904 11138TIP3 OH289987 3.323 6.574 0.833 0.7512 0.3087 -0.3607 11138TIP3 H189988 3.360 6.507 0.891 -0.9563 0.5748 1.1404 11138TIP3 H289989 3.231 6.549 0.824 0.3273 1.8742 -0.6195 11139TIP3 OH289990 2.670 0.989 3.579 -0.6959 0.6121 -0.1683 11139TIP3 H189991 2.704 1.022 3.495 0.3980 2.3192 0.8742 11139TIP3 H289992 2.676 1.064 3.638 3.1596 -1.6689 2.7718 11140TIP3 OH289993 5.764 2.143 11.124 -0.2760 -0.1899 0.3634 11140TIP3 H189994 5.783 2.054 11.094 2.0183 0.3876 -0.0871 11140TIP3 H289995 5.747 2.133 11.218 -0.6288 -1.1658 0.2053 11141TIP3 OH289996 3.661 10.165 2.730 -0.2476 -0.0623 0.4469 11141TIP3 H189997 3.652 10.173 2.825 1.0654 0.1985 0.5601 11141TIP3 H289998 3.755 10.163 2.714 -0.3985 1.7424 -1.0148 11142TIP3 OH289999 6.155 4.177 10.274 -0.0895 -0.1089 -0.3238 11142TIP3 H190000 6.097 4.253 10.268 -2.2713 -1.6157 0.1967 11142TIP3 H290001 6.105 4.113 10.325 2.8015 -0.9203 1.7644 11143TIP3 OH290002 3.400 4.171 0.731 0.1448 -0.4142 -0.1327 11143TIP3 H190003 3.414 4.256 0.772 1.4686 0.3954 -2.1240 11143TIP3 H290004 3.382 4.112 0.804 0.4265 1.3210 1.4060 11144TIP3 OH290005 6.759 11.850 11.456 -0.1520 -0.0235 0.1269 11144TIP3 H190006 6.728 11.880 11.542 0.5544 -2.8884 1.5139 11144TIP3 H290007 6.853 11.865 11.459 0.5447 -3.5488 1.6087 11145TIP3 OH290008 9.645 2.174 12.007 0.1375 -0.4374 0.2175 11145TIP3 H190009 9.711 2.222 11.957 -0.1771 -0.5022 -0.2704 11145TIP3 H290010 9.570 2.168 11.948 0.0255 -1.1777 0.4234 11146TIP3 OH290011 3.317 10.927 10.443 0.0957 -0.1937 1.0321 11146TIP3 H190012 3.275 10.919 10.529 0.4018 -1.8311 1.0604 11146TIP3 H290013 3.409 10.906 10.459 -0.1432 -2.2708 0.0682 11147TIP3 OH290014 10.155 10.915 2.690 1.0556 0.3336 -0.3259 11147TIP3 H190015 10.208 10.963 2.626 -0.6945 1.3137 -1.1193 11147TIP3 H290016 10.118 10.842 2.640 1.3694 -0.1405 0.1303 11148TIP3 OH290017 2.246 4.448 12.138 0.1711 -0.3844 0.0258 11148TIP3 H190018 2.190 4.526 12.137 0.4343 -0.1705 0.8983 11148TIP3 H290019 2.285 4.448 12.225 2.7134 0.3252 -1.0342 11149TIP3 OH290020 6.863 8.443 4.407 0.0001 0.5148 0.2394 11149TIP3 H190021 6.948 8.403 4.427 -0.2877 0.1700 0.8114 11149TIP3 H290022 6.843 8.497 4.484 -0.0538 1.0095 -0.1210 11150TIP3 OH290023 1.503 4.613 4.494 0.2016 0.1096 -0.1317 11150TIP3 H190024 1.484 4.680 4.559 -0.5874 -1.1067 0.9388 11150TIP3 H290025 1.445 4.540 4.516 0.4638 -0.6450 -1.7305 11151TIP3 OH290026 7.276 9.788 3.470 0.2440 -0.0257 0.5664 11151TIP3 H190027 7.296 9.837 3.390 -0.6540 -0.0479 0.3266 11151TIP3 H290028 7.281 9.696 3.444 -0.4844 -0.0294 0.4202 11152TIP3 OH290029 6.647 10.459 8.534 -0.1263 0.9920 -0.4925 11152TIP3 H190030 6.620 10.458 8.442 0.3618 1.6902 -0.6481 11152TIP3 H290031 6.736 10.423 8.533 -0.5727 -0.1725 -0.1311 11153TIP3 OH290032 0.301 6.150 4.096 0.0741 0.1773 0.2425 11153TIP3 H190033 0.346 6.193 4.169 1.9163 1.7456 -1.6685 11153TIP3 H290034 0.210 6.176 4.105 0.1870 0.0583 2.1376 11154TIP3 OH290035 7.789 7.878 2.877 0.2745 -0.2495 0.1068 11154TIP3 H190036 7.701 7.917 2.875 0.5365 0.3206 -0.7204 11154TIP3 H290037 7.817 7.889 2.968 0.5041 1.9174 -0.1729 11155TIP3 OH290038 4.978 7.076 2.131 0.4641 -0.2372 0.2001 11155TIP3 H190039 4.989 7.131 2.054 0.1948 -1.2060 -0.5485 11155TIP3 H290040 5.013 7.129 2.203 1.4545 0.3819 -0.6938 11156TIP3 OH290041 6.405 10.230 12.498 0.5087 -0.1667 0.0563 11156TIP3 H190042 6.465 10.260 12.429 -0.6001 -0.2448 -0.9664 11156TIP3 H290043 6.342 10.301 12.508 0.6936 -0.1263 1.0609 11157TIP3 OH290044 9.921 1.795 1.432 -0.1228 -0.4993 0.2432 11157TIP3 H190045 9.876 1.822 1.512 1.2952 0.6311 0.6944 11157TIP3 H290046 9.861 1.822 1.362 1.4974 5.2380 0.5136 11158TIP3 OH290047 5.169 9.235 1.966 0.3796 0.5441 -0.0662 11158TIP3 H190048 5.262 9.255 1.963 0.3993 0.5996 0.7437 11158TIP3 H290049 5.160 9.170 2.036 -0.1353 0.2401 -0.4048 11159TIP3 OH290050 0.563 5.163 4.074 0.6370 0.1713 0.0120 11159TIP3 H190051 0.555 5.069 4.057 -0.6846 0.3239 -0.2900 11159TIP3 H290052 0.551 5.203 3.989 0.5935 0.6470 0.2422 11160TIP3 OH290053 7.932 10.157 3.134 0.2079 0.3946 -0.0258 11160TIP3 H190054 7.995 10.100 3.090 -0.6712 0.0711 -0.9021 11160TIP3 H290055 7.916 10.116 3.219 0.7010 0.1417 -0.0564 11161TIP3 OH290056 9.021 0.242 0.516 -0.4144 0.2476 0.3172 11161TIP3 H190057 9.084 0.217 0.448 -0.5621 -1.1824 0.6783 11161TIP3 H290058 8.935 0.226 0.476 -0.5109 0.2953 0.5062 11162TIP3 OH290059 2.200 8.449 10.956 -0.8024 0.5904 -0.3893 11162TIP3 H190060 2.167 8.366 10.991 2.3983 -0.9390 -0.6595 11162TIP3 H290061 2.230 8.428 10.868 2.4607 1.2788 0.4428 11163TIP3 OH290062 1.979 9.008 10.887 0.5968 0.1862 -0.1281 11163TIP3 H190063 2.042 9.077 10.867 0.6246 0.5020 0.9967 11163TIP3 H290064 2.020 8.928 10.852 0.9670 0.5917 -0.6471 11164TIP3 OH290065 6.880 6.265 0.254 0.0983 0.4809 -0.2150 11164TIP3 H190066 6.969 6.268 0.221 -0.0724 -0.2874 -0.7545 11164TIP3 H290067 6.825 6.261 0.176 -0.3748 0.1321 0.1314 11165TIP3 OH290068 11.280 7.867 1.771 -0.5890 0.2019 0.0882 11165TIP3 H190069 11.256 7.916 1.850 1.0447 1.2899 -0.0419 11165TIP3 H290070 11.334 7.928 1.720 -0.3508 -0.9918 -1.1635 11166TIP3 OH290071 8.712 10.405 4.183 0.5074 0.4938 0.1217 11166TIP3 H190072 8.683 10.483 4.136 -0.7308 -0.6800 -1.1649 11166TIP3 H290073 8.678 10.417 4.272 -2.5938 0.0128 -0.8593 11167TIP3 OH290074 0.220 1.136 2.132 0.3464 -0.0012 -0.2370 11167TIP3 H190075 0.180 1.156 2.217 -1.5682 -0.2872 -1.0122 11167TIP3 H290076 0.288 1.071 2.152 -0.4859 -0.5335 1.0134 11168TIP3 OH290077 0.240 1.029 3.946 0.1761 -0.4773 0.0143 11168TIP3 H190078 0.173 1.091 3.975 0.1824 -0.2145 -0.5334 11168TIP3 H290079 0.206 0.944 3.972 -0.1706 -0.3087 0.1240 11169TIP3 OH290080 10.142 6.923 9.327 0.0652 0.0593 -0.2091 11169TIP3 H190081 10.168 6.941 9.236 -1.3214 -0.2885 -0.7121 11169TIP3 H290082 10.096 7.003 9.354 0.6907 0.2571 0.2806 11170TIP3 OH290083 6.004 1.767 2.435 -0.1818 0.3573 0.2901 11170TIP3 H190084 5.923 1.740 2.479 -0.7394 1.7647 0.1565 11170TIP3 H290085 6.056 1.808 2.504 0.6778 -0.9876 0.4944 11171TIP3 OH290086 11.270 7.798 3.983 0.4692 0.1749 0.2648 11171TIP3 H190087 11.189 7.793 4.034 0.4717 -1.1218 0.1676 11171TIP3 H290088 11.247 7.854 3.908 -0.9873 -1.8139 -0.8659 11172TIP3 OH290089 0.448 4.413 12.720 -0.0120 -0.4161 0.1726 11172TIP3 H190090 0.513 4.358 12.675 -1.6647 -0.8351 -1.8886 11172TIP3 H290091 0.432 4.486 12.659 0.0451 0.8243 1.5899 11173TIP3 OH290092 11.715 4.098 1.556 -0.5339 0.2797 -0.7914 11173TIP3 H190093 11.648 4.040 1.519 -0.0985 -0.7165 -0.0798 11173TIP3 H290094 11.796 4.047 1.551 -0.6594 -0.5905 2.8121 11174TIP3 OH290095 4.526 11.779 1.686 0.0790 -0.0884 0.4882 11174TIP3 H190096 4.435 11.755 1.667 -0.4139 2.4586 -0.7691 11174TIP3 H290097 4.557 11.711 1.745 -2.3428 -1.5465 0.2027 11175TIP3 OH290098 10.073 5.837 1.010 0.0331 0.3854 -0.1838 11175TIP3 H190099 10.124 5.797 1.080 1.0069 0.0823 -1.0371 11175TIP3 H290100 10.011 5.894 1.055 -0.1913 -0.7245 0.9759 11176TIP3 OH290101 7.653 1.283 11.160 -0.3860 0.1480 -0.0291 11176TIP3 H190102 7.558 1.290 11.161 -0.6079 -1.9851 0.3417 11176TIP3 H290103 7.674 1.251 11.072 -0.3619 -2.1711 0.7377 11177TIP3 OH290104 10.418 8.350 2.121 -0.0723 0.1658 -0.5091 11177TIP3 H190105 10.512 8.368 2.115 0.1197 -0.5501 0.2431 11177TIP3 H290106 10.403 8.280 2.057 0.0983 -0.4295 0.0999 11178TIP3 OH290107 6.699 11.353 4.672 -0.1475 -0.0425 -0.1688 11178TIP3 H190108 6.710 11.298 4.749 0.1523 0.0664 -0.1328 11178TIP3 H290109 6.682 11.441 4.707 0.9992 0.2201 -0.2035 11179TIP3 OH290110 4.194 5.812 11.456 -0.4017 -0.3831 -0.0393 11179TIP3 H190111 4.170 5.803 11.364 0.9690 0.7918 -0.5437 11179TIP3 H290112 4.138 5.882 11.489 -0.8000 -0.7161 0.0131 11180TIP3 OH290113 1.155 0.810 12.622 -0.1925 0.2671 0.1837 11180TIP3 H190114 1.102 0.794 12.701 -0.0786 -1.4058 -0.0463 11180TIP3 H290115 1.134 0.900 12.597 -3.3832 -0.4983 -0.2376 11181TIP3 OH290116 0.842 0.070 1.003 -0.5352 0.2260 -0.0861 11181TIP3 H190117 0.922 0.092 0.954 -0.4396 -1.5756 -0.8366 11181TIP3 H290118 0.779 0.137 0.977 -0.1432 -0.0196 -1.8620 11182TIP3 OH290119 4.918 9.886 12.140 0.1380 -0.1210 -0.3084 11182TIP3 H190120 4.906 9.795 12.165 0.1995 -0.0436 0.0016 11182TIP3 H290121 4.829 9.919 12.126 0.1126 -0.2063 -0.3508 11183TIP3 OH290122 0.081 10.417 2.383 0.4140 0.3600 -0.4796 11183TIP3 H190123 0.057 10.324 2.382 -1.2253 0.6627 2.1113 11183TIP3 H290124 0.002 10.463 2.355 0.1905 1.0638 1.1933 11184TIP3 OH290125 4.068 3.586 0.843 0.2646 -0.2065 0.5771 11184TIP3 H190126 4.058 3.641 0.921 -1.3716 1.5429 -0.7669 11184TIP3 H290127 4.003 3.517 0.854 1.0588 -0.8388 1.4205 11185TIP3 OH290128 3.780 7.221 0.407 -0.3793 0.4873 -0.0010 11185TIP3 H190129 3.849 7.282 0.435 0.1854 0.8272 -1.9923 11185TIP3 H290130 3.700 7.255 0.448 0.2012 1.5873 0.2690 11186TIP3 OH290131 7.258 1.308 10.048 0.4078 -0.3397 0.6255 11186TIP3 H190132 7.285 1.233 10.101 1.7342 -0.5824 -0.3698 11186TIP3 H290133 7.310 1.302 9.968 -0.9074 0.5300 -0.3390 11187TIP3 OH290134 9.387 8.302 8.979 -0.0430 -0.4727 -0.1955 11187TIP3 H190135 9.306 8.306 8.927 0.5835 0.2971 -1.1548 11187TIP3 H290136 9.429 8.220 8.952 -1.2984 -1.7932 1.6004 11188TIP3 OH290137 11.742 8.222 8.817 0.1683 -0.2482 -0.2303 11188TIP3 H190138 11.815 8.222 8.879 0.1522 1.6882 -0.1735 11188TIP3 H290139 11.760 8.295 8.758 -0.9804 -0.6615 -1.1406 11189TIP3 OH290140 10.520 6.874 2.057 -0.4893 0.4334 -0.4717 11189TIP3 H190141 10.526 6.780 2.042 1.7069 0.8608 -3.0658 11189TIP3 H290142 10.501 6.882 2.150 1.5243 -2.5483 0.3409 11190TIP3 OH290143 4.446 10.668 11.236 -0.7424 -0.0503 0.2239 11190TIP3 H190144 4.462 10.750 11.282 0.1661 -0.5879 0.9158 11190TIP3 H290145 4.374 10.687 11.177 1.4306 2.1471 -1.9708 11191TIP3 OH290146 6.280 2.550 1.311 -0.3342 0.1293 0.0934 11191TIP3 H190147 6.335 2.603 1.252 -0.8251 0.5439 -0.0027 11191TIP3 H290148 6.191 2.580 1.293 -0.5255 -0.0416 0.7517 11192TIP3 OH290149 11.630 6.610 12.841 0.0564 0.0800 0.7969 11192TIP3 H190150 11.641 6.688 12.787 1.3996 0.0602 1.0144 11192TIP3 H290151 11.563 6.559 12.796 2.3105 -0.7536 -1.8657 11193TIP3 OH290152 1.293 6.020 2.783 0.2142 -0.2285 -0.1112 11193TIP3 H190153 1.286 6.113 2.761 -0.4444 -0.7532 -2.4761 11193TIP3 H290154 1.295 6.018 2.878 -0.1733 2.1770 0.0224 11194TIP3 OH290155 5.672 3.348 1.873 0.4196 -0.5110 -0.0541 11194TIP3 H190156 5.612 3.422 1.877 1.1923 0.1024 1.0159 11194TIP3 H290157 5.622 3.277 1.833 -1.3284 -0.3222 1.6565 11195TIP3 OH290158 3.801 5.572 10.233 -0.7490 0.0850 0.0284 11195TIP3 H190159 3.809 5.602 10.143 -1.7652 0.0384 -0.0942 11195TIP3 H290160 3.857 5.494 10.238 0.0725 0.6465 -0.2837 11196TIP3 OH290161 4.689 3.911 1.041 -0.0470 -0.4344 -0.1194 11196TIP3 H190162 4.727 3.911 1.128 -3.5954 0.6257 1.6137 11196TIP3 H290163 4.649 3.825 1.031 0.4754 -0.6134 -0.8376 11197TIP3 OH290164 8.021 4.324 1.813 0.2177 -0.7015 -0.3323 11197TIP3 H190165 8.085 4.266 1.771 -0.0416 -0.3517 -1.2324 11197TIP3 H290166 7.939 4.309 1.766 -0.2698 -0.8344 0.5339 11198TIP3 OH290167 3.935 8.407 4.524 -0.1665 -0.3119 -0.2936 11198TIP3 H190168 3.861 8.455 4.487 0.7841 1.9996 0.6104 11198TIP3 H290169 3.901 8.366 4.603 -1.0193 -1.2710 -1.1306 11199TIP3 OH290170 10.611 4.560 9.146 0.3992 0.2750 -0.1963 11199TIP3 H190171 10.666 4.530 9.074 1.5474 -3.5059 1.9653 11199TIP3 H290172 10.674 4.586 9.214 -0.6505 3.4314 -0.2613 11200TIP3 OH290173 3.104 10.084 2.241 -0.1843 0.9377 0.0477 11200TIP3 H190174 3.176 10.023 2.223 0.2486 1.8482 -1.4179 11200TIP3 H290175 3.033 10.055 2.184 -0.7898 0.4254 1.0345 11201TIP3 OH290176 11.192 5.361 2.680 -0.0112 0.2638 -0.0946 11201TIP3 H190177 11.167 5.301 2.610 -1.5122 -1.2994 1.6899 11201TIP3 H290178 11.245 5.308 2.740 -0.4899 0.9816 0.9974 11202TIP3 OH290179 2.137 8.487 9.165 0.0161 0.6096 -0.0792 11202TIP3 H190180 2.127 8.465 9.073 -1.3756 1.2995 -0.1326 11202TIP3 H290181 2.077 8.428 9.211 2.3285 -1.3153 0.6988 11203TIP3 OH290182 0.069 5.397 4.415 0.0965 -0.2758 -0.0545 11203TIP3 H190183 0.002 5.455 4.451 -0.9514 0.1099 -2.4514 11203TIP3 H290184 0.107 5.354 4.492 0.4994 3.0541 1.8022 11204TIP3 OH290185 11.925 10.017 0.681 0.3034 -0.2405 0.2320 11204TIP3 H190186 11.875 10.094 0.708 -1.9375 -1.1085 -1.1289 11204TIP3 H290187 11.923 10.019 0.585 0.8950 -1.5512 0.1626 11205TIP3 OH290188 0.184 5.966 2.674 -0.5197 -0.1034 -0.5392 11205TIP3 H190189 0.129 5.997 2.602 0.1491 -1.0681 -1.4920 11205TIP3 H290190 0.272 5.965 2.638 -0.0796 0.0110 0.5052 11206TIP3 OH290191 5.821 4.545 2.921 -0.0953 -0.3891 -0.5798 11206TIP3 H190192 5.750 4.609 2.929 -0.2696 -0.2962 -2.5267 11206TIP3 H290193 5.889 4.590 2.870 0.8098 -0.9502 0.0862 11207TIP3 OH290194 8.785 8.818 10.355 0.0510 -0.0559 0.2977 11207TIP3 H190195 8.842 8.825 10.431 0.5716 -2.2584 0.1604 11207TIP3 H290196 8.734 8.738 10.370 -0.9495 0.3116 -0.9473 11208TIP3 OH290197 7.951 10.775 9.302 -0.1815 0.5794 -0.3400 11208TIP3 H190198 8.002 10.764 9.382 -0.8835 -0.0998 0.0235 11208TIP3 H290199 7.879 10.832 9.327 -0.5679 0.1260 -0.4152 11209TIP3 OH290200 9.068 6.078 2.941 0.3218 0.3231 0.5147 11209TIP3 H190201 9.061 5.984 2.959 0.1559 0.3289 0.4788 11209TIP3 H290202 9.099 6.116 3.024 1.3100 0.1167 0.2517 11210TIP3 OH290203 1.204 5.938 9.254 0.5608 0.4660 0.3486 11210TIP3 H190204 1.286 5.903 9.289 -0.1824 -0.2538 1.4493 11210TIP3 H290205 1.220 5.949 9.160 1.8004 0.0140 0.4943 11211TIP3 OH290206 8.256 2.497 11.496 -0.1904 -0.0707 -0.3675 11211TIP3 H190207 8.175 2.544 11.479 0.3288 0.1519 -2.4753 11211TIP3 H290208 8.323 2.565 11.502 -0.0834 -0.2744 1.0193 11212TIP3 OH290209 8.942 7.925 9.589 0.1058 -0.3739 0.0672 11212TIP3 H190210 9.000 7.944 9.664 -0.4656 0.2972 0.3514 11212TIP3 H290211 8.864 7.886 9.628 -0.8477 1.3594 0.0329 11213TIP3 OH290212 10.776 5.090 3.033 -0.1157 -0.6171 0.2530 11213TIP3 H190213 10.806 5.029 2.965 1.0418 0.3868 -0.1733 11213TIP3 H290214 10.777 5.175 2.990 3.2099 0.4921 2.1608 11214TIP3 OH290215 8.191 4.141 2.603 0.2363 0.0597 -0.2348 11214TIP3 H190216 8.106 4.125 2.644 -0.1400 -0.6939 -1.2735 11214TIP3 H290217 8.172 4.195 2.527 0.7712 0.3766 -0.1507 11215TIP3 OH290218 1.546 8.088 12.926 0.8925 -0.4348 -0.3384 11215TIP3 H190219 1.459 8.076 12.887 0.6844 -1.0380 0.2949 11215TIP3 H290220 1.601 8.115 12.853 0.1010 0.2818 -0.6898 11216TIP3 OH290221 10.208 10.552 2.860 -0.0482 -0.4124 -0.1270 11216TIP3 H190222 10.303 10.556 2.846 -0.0096 -2.0948 -0.5962 11216TIP3 H290223 10.189 10.625 2.918 1.3104 0.8718 -1.2198 11217TIP3 OH290224 8.662 9.886 10.273 0.3667 -0.4199 -0.0002 11217TIP3 H190225 8.596 9.955 10.281 3.1149 2.3445 0.7880 11217TIP3 H290226 8.737 9.929 10.232 2.0413 -3.1469 -0.0344 11218TIP3 OH290227 7.044 3.352 2.523 0.7841 0.5869 -0.1263 11218TIP3 H190228 7.107 3.289 2.560 -0.1483 -0.2775 0.0389 11218TIP3 H290229 7.061 3.351 2.429 0.0326 -0.7795 -0.2648 11219TIP3 OH290230 10.032 0.548 4.567 0.1033 0.1472 0.6013 11219TIP3 H190231 9.980 0.470 4.548 -0.1526 -0.0479 2.0075 11219TIP3 H290232 10.114 0.514 4.604 0.2286 0.5293 0.6798 11220TIP3 OH290233 10.304 0.792 1.652 0.8677 0.3252 0.6091 11220TIP3 H190234 10.393 0.778 1.618 0.5675 1.9946 -1.0144 11220TIP3 H290235 10.283 0.882 1.628 -1.6606 -0.3338 0.0178 11221TIP3 OH290236 6.560 2.525 2.709 0.1399 0.3376 -0.0252 11221TIP3 H190237 6.584 2.612 2.741 -0.3110 0.4889 -0.1004 11221TIP3 H290238 6.632 2.501 2.651 1.0402 0.0090 1.1724 11222TIP3 OH290239 5.608 7.390 3.503 0.5970 -0.0634 -0.4650 11222TIP3 H190240 5.544 7.374 3.572 -0.2397 -0.7003 -1.3680 11222TIP3 H290241 5.559 7.380 3.422 1.4529 1.1728 -1.1545 11223TIP3 OH290242 0.730 9.312 10.827 -0.3438 -0.4651 0.5136 11223TIP3 H190243 0.761 9.319 10.918 0.5799 -2.2372 0.3822 11223TIP3 H290244 0.764 9.390 10.784 0.6501 -0.4399 1.3090 11224TIP3 OH290245 7.251 10.530 1.686 -0.3550 -0.0319 -0.1550 11224TIP3 H190246 7.322 10.590 1.665 -0.4353 -0.1541 -0.7890 11224TIP3 H290247 7.171 10.578 1.663 -0.4440 -0.1835 -0.1645 11225TIP3 OH290248 8.732 0.905 12.678 -0.4019 -0.1509 -0.1019 11225TIP3 H190249 8.761 0.933 12.592 0.2739 1.5143 0.6167 11225TIP3 H290250 8.779 0.962 12.739 -0.7803 -1.3465 1.3754 11226TIP3 OH290251 8.824 8.772 12.868 -0.7862 0.1003 -0.2478 11226TIP3 H190252 8.772 8.844 12.902 0.6756 1.5066 -0.8460 11226TIP3 H290253 8.807 8.772 12.773 -0.1725 0.1853 -0.3629 11227TIP3 OH290254 5.631 4.524 10.930 -0.3705 0.0064 -0.1172 11227TIP3 H190255 5.608 4.436 10.959 -0.0536 0.3541 1.2376 11227TIP3 H290256 5.716 4.514 10.887 0.8008 -0.0416 2.0589 11228TIP3 OH290257 7.967 10.793 10.539 -0.0041 -0.3773 0.4324 11228TIP3 H190258 7.951 10.727 10.472 1.1395 0.1560 -0.3872 11228TIP3 H290259 8.062 10.802 10.542 -0.1173 0.8207 0.9256 11229TIP3 OH290260 6.612 4.180 10.171 -0.2004 0.2375 -0.3263 11229TIP3 H190261 6.534 4.232 10.192 0.8756 1.6996 0.1763 11229TIP3 H290262 6.615 4.114 10.241 -0.8131 0.3529 -0.1796 11230TIP3 OH290263 0.117 6.360 3.913 -0.7444 -0.1766 -0.0150 11230TIP3 H190264 0.167 6.322 3.841 0.5928 -0.0812 0.8134 11230TIP3 H290265 0.087 6.285 3.964 -0.6212 -0.2099 0.0092 11231TIP3 OH290266 2.436 6.059 4.009 0.2244 -0.7077 0.4779 11231TIP3 H190267 2.431 6.155 4.005 0.4553 -0.7455 -1.1936 11231TIP3 H290268 2.524 6.042 4.044 0.3417 -0.3030 0.3955 11232TIP3 OH290269 11.871 9.757 12.280 -0.1247 0.4706 -0.1740 11232TIP3 H190270 11.929 9.765 12.356 0.6063 0.6172 -0.7456 11232TIP3 H290271 11.803 9.695 12.309 0.0167 0.6962 0.6746 11233TIP3 OH290272 8.272 5.161 0.738 -0.4343 -0.6019 -0.3266 11233TIP3 H190273 8.225 5.219 0.797 0.6678 -0.5112 0.5028 11233TIP3 H290274 8.269 5.206 0.653 0.1288 0.5353 0.2322 11234TIP3 OH290275 7.040 9.157 9.747 0.0035 0.3417 -0.4660 11234TIP3 H190276 7.110 9.135 9.685 -0.5880 0.1927 -1.0953 11234TIP3 H290277 7.067 9.240 9.785 1.3501 -0.5136 0.5536 11235TIP3 OH290278 7.338 11.787 11.111 -0.2568 0.2405 -0.1467 11235TIP3 H190279 7.283 11.732 11.166 -1.3184 1.0735 -0.3310 11235TIP3 H290280 7.362 11.861 11.167 -1.6359 1.2727 -0.8500 11236TIP3 OH290281 0.061 1.232 10.682 -0.2368 0.1726 0.3814 11236TIP3 H190282 0.087 1.184 10.603 -1.9511 -0.1720 -0.0257 11236TIP3 H290283 0.105 1.187 10.754 0.4942 -0.1810 -0.2800 11237TIP3 OH290284 5.215 1.329 12.740 0.5449 0.3775 0.3580 11237TIP3 H190285 5.305 1.337 12.708 1.2779 -0.6436 2.0750 11237TIP3 H290286 5.219 1.357 12.831 -0.6694 -0.6734 0.7609 11238TIP3 OH290287 4.572 0.808 1.088 -0.0519 0.3342 -0.3503 11238TIP3 H190288 4.483 0.790 1.056 -1.2590 1.6920 2.0000 11238TIP3 H290289 4.561 0.883 1.147 2.5326 -0.0532 0.7157 11239TIP3 OH290290 8.793 6.451 1.083 0.1065 0.4622 -0.3224 11239TIP3 H190291 8.795 6.527 1.026 0.4409 0.3459 -0.4646 11239TIP3 H290292 8.869 6.399 1.057 0.7137 0.7851 0.7376 11240TIP3 OH290293 4.664 6.412 0.422 0.1165 -0.2131 0.0119 11240TIP3 H190294 4.741 6.355 0.428 0.2640 0.0302 0.4125 11240TIP3 H290295 4.642 6.411 0.329 -0.2738 -1.4408 0.0980 11241TIP3 OH290296 8.992 1.020 11.534 0.2793 -0.4922 -0.0278 11241TIP3 H190297 8.991 1.104 11.580 1.3341 -0.9760 0.9390 11241TIP3 H290298 8.900 0.995 11.528 -0.0594 0.7720 -0.4399 11242TIP3 OH290299 11.144 5.958 1.161 -0.4216 0.5596 -0.1281 11242TIP3 H190300 11.159 6.035 1.216 -1.2850 -0.3583 1.4736 11242TIP3 H290301 11.174 5.885 1.215 -3.4742 -0.6169 0.2109 11243TIP3 OH290302 3.260 8.749 12.515 0.0037 -0.4179 -0.1125 11243TIP3 H190303 3.181 8.734 12.567 0.1950 0.0274 0.3144 11243TIP3 H290304 3.229 8.790 12.435 -0.1438 0.3729 0.3344 11244TIP3 OH290305 8.484 5.850 8.350 0.0449 0.6756 0.2657 11244TIP3 H190306 8.570 5.861 8.310 0.2564 1.0361 0.8033 11244TIP3 H290307 8.489 5.767 8.397 0.6239 1.3928 1.5446 11245TIP3 OH290308 7.992 2.730 3.551 0.8422 -0.2871 0.3711 11245TIP3 H190309 7.909 2.695 3.519 0.2094 0.4800 1.1198 11245TIP3 H290310 7.981 2.733 3.646 1.3651 0.7295 0.4061 11246TIP3 OH290311 0.528 10.809 8.842 -0.1098 -0.2096 0.0842 11246TIP3 H190312 0.550 10.720 8.817 -0.4303 0.2027 -1.8272 11246TIP3 H290313 0.594 10.833 8.907 -0.0243 -1.8175 0.6373 11247TIP3 OH290314 5.694 1.225 1.031 -0.2733 -0.1589 -0.1252 11247TIP3 H190315 5.619 1.230 1.090 -0.6262 1.2009 -0.6697 11247TIP3 H290316 5.767 1.199 1.088 -0.4268 1.8768 1.1140 11248TIP3 OH290317 3.004 2.441 1.927 -0.3528 0.1516 0.4513 11248TIP3 H190318 2.979 2.408 2.013 -1.8180 -2.4519 -0.8393 11248TIP3 H290319 3.067 2.377 1.894 -2.1254 -0.6942 -1.5609 11249TIP3 OH290320 8.538 5.555 4.596 0.0641 -0.0067 -0.4011 11249TIP3 H190321 8.590 5.478 4.619 2.6623 1.6954 -0.2120 11249TIP3 H290322 8.553 5.567 4.502 -0.6649 0.0287 -0.5159 11250TIP3 OH290323 3.749 9.603 3.785 -0.2182 -0.5101 -0.4712 11250TIP3 H190324 3.716 9.515 3.773 -0.4321 -0.7234 1.3299 11250TIP3 H290325 3.844 9.593 3.791 -0.3128 -0.8336 0.9619 11251TIP3 OH290326 0.730 6.299 2.947 -0.1452 -0.0028 0.4325 11251TIP3 H190327 0.673 6.375 2.961 0.3381 0.2047 1.3658 11251TIP3 H290328 0.671 6.224 2.949 -0.6884 0.3517 -0.9144 11252TIP3 OH290329 8.762 3.570 10.112 0.0052 -0.1023 -0.0736 11252TIP3 H190330 8.807 3.653 10.100 -0.2508 -0.1531 -1.6247 11252TIP3 H290331 8.758 3.532 10.024 1.5723 -2.5430 0.8009 11253TIP3 OH290332 8.968 10.239 10.168 -0.1241 0.5441 0.6363 11253TIP3 H190333 8.897 10.180 10.141 0.1676 0.3912 0.2080 11253TIP3 H290334 8.984 10.216 10.260 -1.3078 1.2578 1.0516 11254TIP3 OH290335 1.308 4.895 2.331 0.2144 0.2715 0.2903 11254TIP3 H190336 1.331 4.835 2.259 -0.9152 -1.3703 1.2229 11254TIP3 H290337 1.346 4.854 2.409 -0.2630 0.9763 0.9003 11255TIP3 OH290338 5.874 8.812 1.801 0.1870 0.1260 -0.0787 11255TIP3 H190339 5.872 8.745 1.869 1.8887 1.3609 1.2612 11255TIP3 H290340 5.966 8.820 1.777 -0.2711 0.3233 -1.9712 11256TIP3 OH290341 9.025 2.450 12.482 -0.3278 0.5706 -0.2066 11256TIP3 H190342 9.020 2.371 12.535 0.3575 0.0463 -0.9040 11256TIP3 H290343 8.986 2.518 12.537 1.5053 0.3424 1.5261 11257TIP3 OH290344 7.412 4.688 4.296 0.4747 0.6731 -0.4285 11257TIP3 H190345 7.377 4.600 4.311 0.2469 0.6447 -1.1025 11257TIP3 H290346 7.418 4.726 4.384 0.6307 -0.0295 -0.1209 11258TIP3 OH290347 10.766 5.697 0.711 0.0935 0.4197 -0.2933 11258TIP3 H190348 10.778 5.765 0.778 0.1359 0.9695 -0.8510 11258TIP3 H290349 10.749 5.617 0.761 2.0068 0.4211 0.4520 11259TIP3 OH290350 3.480 7.677 4.593 -0.1831 -0.7304 -0.0101 11259TIP3 H190351 3.561 7.703 4.637 1.4013 -0.7318 -2.7116 11259TIP3 H290352 3.414 7.738 4.626 1.3750 0.6285 0.7209 11260TIP3 OH290353 5.591 4.606 12.271 -0.5663 -0.1742 -0.2285 11260TIP3 H190354 5.639 4.684 12.242 -1.0183 -0.3435 -1.4929 11260TIP3 H290355 5.588 4.614 12.366 -2.3287 2.3901 -0.4085 11261TIP3 OH290356 6.753 6.703 1.807 -0.3858 -0.1780 -0.4782 11261TIP3 H190357 6.780 6.691 1.898 -2.5195 -1.8908 0.0038 11261TIP3 H290358 6.763 6.797 1.792 0.8182 0.0167 1.2400 11262TIP3 OH290359 2.588 5.123 9.840 0.2152 -0.4941 -0.1236 11262TIP3 H190360 2.554 5.130 9.751 -2.6545 0.6455 0.9323 11262TIP3 H290361 2.672 5.169 9.837 -0.1879 0.2251 -2.0725 11263TIP3 OH290362 9.893 9.463 10.836 -0.5578 0.2445 0.4587 11263TIP3 H190363 9.867 9.405 10.764 -0.6478 0.8004 0.0324 11263TIP3 H290364 9.843 9.433 10.911 -0.9270 0.0445 0.1328 11264TIP3 OH290365 2.061 6.839 12.772 0.0633 0.8723 0.0486 11264TIP3 H190366 2.058 6.872 12.682 -0.2483 0.7120 -0.0000 11264TIP3 H290367 2.055 6.917 12.827 -0.2634 0.9299 -0.0681 11265TIP3 OH290368 11.914 4.661 10.163 0.9645 -0.1132 0.2800 11265TIP3 H190369 11.864 4.602 10.106 0.0288 0.7735 0.1531 11265TIP3 H290370 11.871 4.746 10.153 0.4600 -0.0055 2.6679 11266TIP3 OH290371 3.342 4.170 3.323 0.0429 -0.1167 0.0590 11266TIP3 H190372 3.390 4.183 3.241 0.3857 0.0645 0.2820 11266TIP3 H290373 3.357 4.078 3.345 -0.4762 -0.3022 -0.3416 11267TIP3 OH290374 0.854 4.063 0.545 -0.4791 -0.4556 0.0939 11267TIP3 H190375 0.786 4.111 0.593 -0.1331 -0.5625 0.6915 11267TIP3 H290376 0.927 4.057 0.606 0.2604 0.0982 -0.7223 11268TIP3 OH290377 5.264 1.982 4.658 0.0395 -0.0420 0.4670 11268TIP3 H190378 5.333 1.926 4.693 0.1791 -0.2888 -0.1983 11268TIP3 H290379 5.283 1.990 4.565 -0.0037 1.0820 0.5341 11269TIP3 OH290380 7.796 6.216 3.130 -0.2436 -0.5452 0.0366 11269TIP3 H190381 7.883 6.180 3.113 -0.0584 0.7773 -2.2522 11269TIP3 H290382 7.744 6.140 3.156 1.1216 -1.7211 -0.4938 11270TIP3 OH290383 11.766 1.380 0.083 0.0685 -0.6286 -0.0076 11270TIP3 H190384 11.832 1.439 0.047 2.8473 -2.5611 1.4860 11270TIP3 H290385 11.736 1.422 0.163 -0.0930 -0.0126 -0.3844 11271TIP3 OH290386 4.021 8.697 9.117 0.4384 0.0885 -0.1769 11271TIP3 H190387 3.971 8.643 9.178 1.2639 -0.1957 0.2486 11271TIP3 H290388 4.074 8.635 9.068 1.1709 0.4792 0.1077 11272TIP3 OH290389 4.384 9.107 4.174 0.3425 -0.2201 0.3202 11272TIP3 H190390 4.347 9.080 4.258 -1.6712 -1.0444 -0.7488 11272TIP3 H290391 4.346 9.194 4.158 1.3475 0.2875 0.5880 11273TIP3 OH290392 5.830 7.825 10.210 -0.1405 -0.0007 0.6691 11273TIP3 H190393 5.745 7.848 10.247 0.0427 0.1261 1.0150 11273TIP3 H290394 5.811 7.758 10.145 -0.3488 -1.0434 1.7758 11274TIP3 OH290395 0.245 11.825 0.935 -0.6672 -0.0598 -0.0074 11274TIP3 H190396 0.248 11.730 0.949 -0.6173 -0.1235 -0.4461 11274TIP3 H290397 0.230 11.835 0.841 -1.5988 0.3575 0.1733 11275TIP3 OH290398 3.586 5.009 2.866 -0.2862 0.0478 0.5279 11275TIP3 H190399 3.535 4.930 2.884 -2.4028 0.9708 -0.9740 11275TIP3 H290400 3.532 5.081 2.900 0.5374 1.0006 -0.1181 11276TIP3 OH290401 7.131 4.836 12.546 -0.4775 -0.2462 -0.1344 11276TIP3 H190402 7.070 4.900 12.581 -0.4586 0.1842 -0.8676 11276TIP3 H290403 7.148 4.776 12.619 0.5234 1.3276 0.9735 11277TIP3 OH290404 11.191 8.370 10.673 0.1559 -0.1104 0.2655 11277TIP3 H190405 11.286 8.379 10.678 0.1772 -0.4047 0.4465 11277TIP3 H290406 11.162 8.373 10.764 0.1889 -1.9945 0.3801 11278TIP3 OH290407 1.694 0.820 10.738 0.2311 -0.0980 0.0093 11278TIP3 H190408 1.629 0.887 10.716 0.3495 0.2608 0.7463 11278TIP3 H290409 1.755 0.863 10.797 0.9884 -0.5179 -0.4471 11279TIP3 OH290410 8.004 2.242 2.734 -0.3773 0.0240 0.1005 11279TIP3 H190411 8.062 2.309 2.698 -0.1469 -0.3042 -0.1402 11279TIP3 H290412 8.052 2.207 2.809 0.1647 -0.9180 -0.6700 11280TIP3 OH290413 4.475 10.576 9.725 -0.1938 -0.0883 0.1750 11280TIP3 H190414 4.553 10.551 9.774 -0.3200 0.0085 0.4272 11280TIP3 H290415 4.463 10.506 9.661 0.0091 -0.1830 0.2392 11281TIP3 OH290416 1.139 9.944 2.610 -0.1769 -0.3038 0.4899 11281TIP3 H190417 1.102 9.907 2.691 -1.9790 1.4655 0.5374 11281TIP3 H290418 1.074 9.924 2.543 1.5061 -2.1398 -0.7024 11282TIP3 OH290419 0.844 0.118 11.705 -0.6323 -0.0975 0.5623 11282TIP3 H190420 0.908 0.106 11.635 -0.6262 -1.6059 0.7889 11282TIP3 H290421 0.871 0.198 11.749 0.7808 -0.3948 0.2971 11283TIP3 OH290422 11.096 9.219 12.369 -0.0476 0.1035 -0.2215 11283TIP3 H190423 11.024 9.250 12.424 1.1379 1.5511 0.6037 11283TIP3 H290424 11.092 9.124 12.374 -3.7324 -0.0700 -2.6495 11284TIP3 OH290425 4.415 9.973 4.237 -0.0952 0.1950 -0.1905 11284TIP3 H190426 4.433 10.060 4.200 0.7714 -0.0124 -0.2709 11284TIP3 H290427 4.356 9.990 4.310 0.6968 0.9461 0.2940 11285TIP3 OH290428 11.809 3.295 12.087 0.2990 0.4344 -0.4393 11285TIP3 H190429 11.865 3.223 12.060 2.5657 1.6503 0.6364 11285TIP3 H290430 11.763 3.322 12.008 0.7675 -1.0442 -1.2415 11286TIP3 OH290431 3.102 0.854 0.229 0.0801 -0.3590 0.5029 11286TIP3 H190432 3.180 0.840 0.175 0.8493 -2.8440 2.0347 11286TIP3 H290433 3.134 0.904 0.304 -0.2386 0.2114 0.2640 11287TIP3 OH290434 4.836 10.869 10.326 -0.5874 0.4474 0.3736 11287TIP3 H190435 4.830 10.874 10.421 1.3722 -0.1416 0.5815 11287TIP3 H290436 4.756 10.823 10.299 -0.3491 -0.9518 1.9056 11288TIP3 OH290437 5.231 3.922 0.334 0.1343 -0.3058 -0.0589 11288TIP3 H190438 5.254 3.860 0.403 0.1103 -1.7074 -1.2534 11288TIP3 H290439 5.135 3.926 0.335 0.1177 -0.6281 -0.2578 11289TIP3 OH290440 10.253 5.390 8.967 0.1818 0.0457 0.2826 11289TIP3 H190441 10.234 5.478 8.936 -1.4365 -0.3501 0.0738 11289TIP3 H290442 10.167 5.347 8.973 0.9973 -1.8154 -0.5442 11290TIP3 OH290443 2.684 9.566 2.674 0.1373 -0.3185 -0.1903 11290TIP3 H190444 2.698 9.597 2.585 -0.1560 -0.2610 -0.2161 11290TIP3 H290445 2.737 9.487 2.680 1.1239 0.3336 -0.0321 11291TIP3 OH290446 1.649 6.360 10.068 0.0275 -0.7011 -0.1620 11291TIP3 H190447 1.668 6.412 10.146 -0.9688 -0.5228 -0.0259 11291TIP3 H290448 1.641 6.425 9.998 1.0718 -0.8728 -0.4614 11292TIP3 OH290449 6.841 8.783 10.692 -0.0145 0.1938 -0.3087 11292TIP3 H190450 6.825 8.694 10.724 -2.2911 1.4871 2.5721 11292TIP3 H290451 6.875 8.830 10.768 -5.2314 3.3560 0.5236 11293TIP3 OH290452 11.889 1.817 9.023 -0.4557 -0.5017 0.3661 11293TIP3 H190453 11.937 1.868 8.959 2.8861 -3.5768 0.0983 11293TIP3 H290454 11.872 1.877 9.095 0.3377 1.7268 -1.2105 11294TIP3 OH290455 7.257 2.618 4.843 -0.2065 0.4484 -0.3601 11294TIP3 H190456 7.190 2.551 4.827 -1.6699 1.8943 -0.6032 11294TIP3 H290457 7.305 2.625 4.760 1.1899 -1.5354 0.2236 11295TIP3 OH290458 9.635 0.706 2.970 -0.2798 0.4271 -0.1634 11295TIP3 H190459 9.729 0.700 2.955 -0.2993 0.1265 -0.1752 11295TIP3 H290460 9.607 0.615 2.984 -0.6089 0.4869 -0.4195 11296TIP3 OH290461 11.317 6.715 1.847 -0.0259 0.3994 0.1712 11296TIP3 H190462 11.297 6.693 1.756 0.1430 0.0089 0.2245 11296TIP3 H290463 11.370 6.794 1.842 -0.0665 0.4104 -0.0711 11297TIP3 OH290464 2.139 6.123 2.262 -0.3573 -0.3941 -0.5860 11297TIP3 H190465 2.096 6.050 2.217 0.7890 -1.1212 -0.5611 11297TIP3 H290466 2.068 6.175 2.300 -1.1804 -2.1916 0.4544 11298TIP3 OH290467 10.738 6.220 3.862 0.3162 -0.1450 0.2519 11298TIP3 H190468 10.745 6.260 3.775 1.6049 -1.0795 -0.1127 11298TIP3 H290469 10.682 6.143 3.847 0.1599 -0.0492 0.3475 11299TIP3 OH290470 7.279 7.436 2.532 -0.4685 0.5043 -0.3344 11299TIP3 H190471 7.191 7.401 2.545 0.1799 -0.5853 1.4356 11299TIP3 H290472 7.321 7.428 2.617 1.8441 -0.3672 -1.4741 11300TIP3 OH290473 7.830 2.474 0.956 -0.2663 -0.0613 -0.4981 11300TIP3 H190474 7.810 2.416 1.029 -1.5899 0.0848 -0.7196 11300TIP3 H290475 7.850 2.416 0.883 0.2000 -0.2114 -0.2548 11301TIP3 OH290476 7.000 5.018 12.766 -0.0424 0.0081 0.2915 11301TIP3 H190477 7.051 4.957 12.820 -0.1165 -1.1145 -0.8754 11301TIP3 H290478 6.914 5.021 12.807 -0.0847 -0.8059 0.2710 11302TIP3 OH290479 8.743 8.343 11.275 -0.6048 -0.0383 -0.0202 11302TIP3 H190480 8.762 8.389 11.357 -2.1591 -0.5917 0.6867 11302TIP3 H290481 8.648 8.339 11.271 -0.5397 -1.8520 -0.8079 11303TIP3 OH290482 2.642 7.315 12.511 -0.6739 0.0839 -0.1551 11303TIP3 H190483 2.712 7.375 12.535 -0.2582 -0.5193 0.1994 11303TIP3 H290484 2.589 7.362 12.447 1.4036 -0.2667 -2.2945 11304TIP3 OH290485 2.843 1.266 4.255 -0.1881 0.8018 -0.5232 11304TIP3 H190486 2.853 1.341 4.198 -0.7490 1.1895 -0.1237 11304TIP3 H290487 2.918 1.269 4.314 0.0784 0.7357 -0.8605 11305TIP3 OH290488 4.590 7.871 11.441 0.3383 0.1091 0.2429 11305TIP3 H190489 4.617 7.955 11.405 0.0916 0.2376 0.3579 11305TIP3 H290490 4.542 7.829 11.370 -0.0744 0.3268 0.3905 11306TIP3 OH290491 9.580 0.684 2.242 -0.2047 0.1061 0.3131 11306TIP3 H190492 9.496 0.671 2.199 0.9845 -1.4972 -1.7145 11306TIP3 H290493 9.621 0.598 2.243 1.3310 0.7938 1.4575 11307TIP3 OH290494 0.514 6.065 0.336 -0.0890 -0.3501 -0.6114 11307TIP3 H190495 0.533 5.994 0.396 -0.3605 -0.8149 -1.0711 11307TIP3 H290496 0.598 6.085 0.295 0.4781 1.1519 1.1644 11308TIP3 OH290497 8.488 4.976 9.424 0.0171 -0.4680 -0.0061 11308TIP3 H190498 8.475 5.010 9.512 -0.5415 0.2906 -0.3624 11308TIP3 H290499 8.433 5.032 9.369 2.2590 0.7041 -1.1881 11309TIP3 OH290500 1.062 1.915 3.311 -0.1394 -0.0717 -0.1181 11309TIP3 H190501 1.113 1.993 3.289 -0.3276 0.1139 0.0975 11309TIP3 H290502 1.041 1.926 3.404 -0.3865 -0.2518 -0.1522 11310TIP3 OH290503 9.466 1.579 11.528 0.0663 0.3486 -0.3736 11310TIP3 H190504 9.459 1.638 11.603 1.1016 -0.6255 0.5206 11310TIP3 H290505 9.558 1.553 11.527 -0.6238 -2.4526 0.2356 11311TIP3 OH290506 0.273 7.583 0.483 0.2215 0.0858 0.9289 11311TIP3 H190507 0.302 7.565 0.394 1.1868 1.4163 0.9325 11311TIP3 H290508 0.191 7.630 0.473 0.4563 0.4553 0.7231 11312TIP3 OH290509 8.662 1.480 3.932 -0.3622 0.2516 -0.5217 11312TIP3 H190510 8.716 1.550 3.966 0.8506 -0.7591 -0.3150 11312TIP3 H290511 8.609 1.452 4.007 -1.3486 1.3695 -0.7738 11313TIP3 OH290512 0.691 0.389 2.765 0.1248 0.2370 0.2252 11313TIP3 H190513 0.598 0.378 2.745 0.2813 1.9148 -1.7325 11313TIP3 H290514 0.697 0.372 2.859 -2.3841 1.3133 0.6576 11314TIP3 OH290515 1.845 2.516 10.169 0.1569 -0.5883 -0.0321 11314TIP3 H190516 1.933 2.516 10.134 0.5921 1.7264 0.9066 11314TIP3 H290517 1.829 2.606 10.195 -1.8430 -1.2823 1.4149 11315TIP3 OH290518 6.068 5.461 10.600 -0.7202 -0.1726 -0.3457 11315TIP3 H190519 6.000 5.411 10.645 -1.1350 -1.3276 -2.1492 11315TIP3 H290520 6.036 5.551 10.601 -1.5584 -0.4647 0.1084 11316TIP3 OH290521 10.304 8.253 0.145 0.4228 -0.5786 -0.2392 11316TIP3 H190522 10.385 8.203 0.146 1.8370 1.4677 -2.0448 11316TIP3 H290523 10.269 8.240 0.057 0.3927 0.8403 -0.4667 11317TIP3 OH290524 7.676 11.833 3.053 0.1619 0.2375 0.5035 11317TIP3 H190525 7.624 11.791 2.984 2.0740 1.0343 -1.5624 11317TIP3 H290526 7.680 11.926 3.027 -1.2786 1.1670 3.2067 11318TIP3 OH290527 11.348 2.357 3.656 -0.3898 0.0582 0.4717 11318TIP3 H190528 11.273 2.416 3.657 -0.6982 -0.3298 1.4495 11318TIP3 H290529 11.314 2.273 3.688 0.0238 -0.6899 -0.9423 11319TIP3 OH290530 4.979 0.430 2.615 -0.1491 0.0090 -0.1065 11319TIP3 H190531 5.031 0.423 2.535 0.5492 -0.4386 0.3757 11319TIP3 H290532 4.894 0.394 2.592 0.2211 -0.6381 -0.5088 11320TIP3 OH290533 10.018 8.275 0.340 0.1546 -0.3253 -0.2676 11320TIP3 H190534 9.952 8.215 0.373 -0.3012 0.9728 1.3300 11320TIP3 H290535 10.086 8.219 0.303 -0.9815 -1.7423 -0.2798 11321TIP3 OH290536 6.174 2.518 3.309 0.0391 0.1580 0.3151 11321TIP3 H190537 6.171 2.612 3.326 0.2245 -0.0948 1.8736 11321TIP3 H290538 6.215 2.481 3.387 -1.9084 -1.4159 0.6633 11322TIP3 OH290539 7.401 4.727 4.029 0.0063 0.5500 -0.2408 11322TIP3 H190540 7.388 4.706 4.121 -1.6149 -1.6773 -0.8902 11322TIP3 H290541 7.442 4.813 4.030 0.5727 0.3551 2.5509 11323TIP3 OH290542 8.755 5.485 12.032 -0.1388 0.2167 -0.2882 11323TIP3 H190543 8.819 5.508 12.099 1.2381 -0.6993 -1.2406 11323TIP3 H290544 8.673 5.523 12.064 0.1873 -1.1364 2.4591 11324TIP3 OH290545 9.977 7.879 3.757 -0.3555 -0.5241 0.1048 11324TIP3 H190546 9.959 7.786 3.773 0.5151 -0.2792 3.2153 11324TIP3 H290547 10.072 7.886 3.769 -0.0985 0.5242 -2.0299 11325TIP3 OH290548 10.737 1.963 12.155 -0.0589 0.2150 0.4006 11325TIP3 H190549 10.762 1.966 12.063 -0.8887 0.4587 0.1739 11325TIP3 H290550 10.700 2.049 12.174 -4.2213 -1.1366 -0.3566 11326TIP3 OH290551 4.477 5.769 1.717 -0.3831 -0.6628 -0.4826 11326TIP3 H190552 4.471 5.761 1.622 0.2787 -1.5496 -0.4685 11326TIP3 H290553 4.416 5.702 1.750 1.5843 -2.4949 -0.3273 11327TIP3 OH290554 0.755 9.354 9.250 0.1660 0.0517 1.1259 11327TIP3 H190555 0.806 9.345 9.331 -1.0727 -0.7345 1.8545 11327TIP3 H290556 0.818 9.334 9.180 1.2699 0.7952 1.8739 11328TIP3 OH290557 9.517 7.935 12.235 -0.6029 -0.4612 0.0846 11328TIP3 H190558 9.509 7.983 12.317 1.6066 1.5383 -0.7416 11328TIP3 H290559 9.447 7.970 12.180 -0.9269 -0.4331 0.5108 11329TIP3 OH290560 10.155 2.107 9.049 1.0129 0.3279 0.4839 11329TIP3 H190561 10.224 2.155 9.004 -1.0345 1.2188 -1.9642 11329TIP3 H290562 10.090 2.173 9.071 -0.5297 -0.8579 -0.2745 11330TIP3 OH290563 10.060 6.460 2.168 0.1574 -0.4216 0.5645 11330TIP3 H190564 10.013 6.457 2.251 -1.7228 1.9789 -0.2796 11330TIP3 H290565 9.997 6.427 2.104 1.1152 -1.0192 -0.0879 11331TIP3 OH290566 3.685 3.758 12.491 -0.3968 0.4841 0.0137 11331TIP3 H190567 3.754 3.811 12.532 -0.8145 -0.8248 2.5996 11331TIP3 H290568 3.612 3.819 12.479 -0.0277 1.0558 0.6178 11332TIP3 OH290569 5.900 0.170 11.868 0.3351 -0.5286 0.0850 11332TIP3 H190570 5.867 0.133 11.786 1.8735 -2.8296 0.4166 11332TIP3 H290571 5.820 0.196 11.915 -0.6776 -0.8906 -1.3454 11333TIP3 OH290572 1.388 0.089 12.544 -0.1574 -0.3642 -0.7278 11333TIP3 H190573 1.305 0.046 12.566 -0.4323 -0.8028 -2.4942 11333TIP3 H290574 1.397 0.077 12.450 0.1373 2.8221 -1.2107 11334TIP3 OH290575 0.639 6.648 0.856 -0.3474 -0.1736 -0.3554 11334TIP3 H190576 0.600 6.577 0.804 1.3071 -2.8084 1.6777 11334TIP3 H290577 0.726 6.661 0.817 0.3522 -1.1829 0.7604 11335TIP3 OH290578 10.237 6.391 2.922 0.3334 -0.2049 0.6467 11335TIP3 H190579 10.206 6.326 2.985 -0.9649 -0.8441 -0.5932 11335TIP3 H290580 10.289 6.453 2.974 -2.0307 0.2394 2.6638 11336TIP3 OH290581 10.303 8.372 9.228 0.2181 0.2336 -0.2623 11336TIP3 H190582 10.322 8.444 9.288 0.0524 0.1070 -0.0553 11336TIP3 H290583 10.207 8.365 9.229 0.1335 0.9189 -1.3430 11337TIP3 OH290584 6.996 5.372 2.209 -0.2785 0.1394 0.6494 11337TIP3 H190585 7.034 5.460 2.218 -0.6342 0.2439 1.1232 11337TIP3 H290586 7.045 5.318 2.271 0.0929 -0.0524 0.1967 11338TIP3 OH290587 5.910 8.995 12.340 0.1837 0.6859 0.5121 11338TIP3 H190588 5.932 8.933 12.411 -1.5689 0.7088 1.1107 11338TIP3 H290589 5.992 9.003 12.290 0.7880 -1.2062 1.1040 11339TIP3 OH290590 0.275 9.874 9.289 0.1697 -0.5233 -0.1007 11339TIP3 H190591 0.306 9.785 9.307 -1.8595 -1.7710 -2.2349 11339TIP3 H290592 0.202 9.887 9.349 -1.0058 -1.2602 -1.3192 11340TIP3 OH290593 4.019 11.492 7.984 -0.6101 0.3736 -0.3226 11340TIP3 H190594 4.084 11.459 8.046 -1.1229 -0.1351 -0.0479 11340TIP3 H290595 4.028 11.436 7.907 -1.5547 -0.5181 0.1842 11341TIP3 OH290596 8.255 0.544 11.190 -0.4853 -0.5520 -0.3039 11341TIP3 H190597 8.324 0.479 11.197 0.7430 0.6008 -1.1976 11341TIP3 H290598 8.187 0.514 11.250 1.0420 -1.4016 1.0806 11342TIP3 OH290599 3.020 7.075 1.327 0.7121 0.1209 -0.5516 11342TIP3 H190600 3.094 7.035 1.281 -1.5182 -0.9218 -3.5975 11342TIP3 H290601 2.978 7.001 1.372 0.9056 0.4985 0.2552 11343TIP3 OH290602 0.974 4.437 8.815 0.3205 -0.3991 0.2630 11343TIP3 H190603 1.050 4.491 8.795 1.1335 -1.5821 0.0324 11343TIP3 H290604 0.915 4.450 8.741 -0.4016 1.6667 1.1343 11344TIP3 OH290605 1.678 7.911 3.884 0.0675 0.4408 0.1796 11344TIP3 H190606 1.611 7.969 3.848 -0.3997 -0.2465 -0.0942 11344TIP3 H290607 1.656 7.902 3.976 0.6291 1.3454 0.4122 11345TIP3 OH290608 9.219 8.783 0.679 -0.0441 -0.1176 -0.1563 11345TIP3 H190609 9.141 8.728 0.689 -0.0930 -0.2135 -0.9442 11345TIP3 H290610 9.275 8.761 0.753 -0.6988 -0.1665 0.3281 11346TIP3 OH290611 9.339 10.347 9.672 -0.8261 -1.0134 0.2731 11346TIP3 H190612 9.278 10.413 9.640 0.2999 -1.2471 -2.7521 11346TIP3 H290613 9.298 10.263 9.651 0.1095 -1.1735 -1.0757 11347TIP3 OH290614 3.159 1.377 2.365 -0.5545 -1.0117 0.1414 11347TIP3 H190615 3.207 1.391 2.446 -1.0747 -0.1735 0.3169 11347TIP3 H290616 3.110 1.296 2.379 0.5152 -1.6868 0.0873 11348TIP3 OH290617 6.114 10.769 10.367 -0.5805 -1.0934 -0.5308 11348TIP3 H190618 6.099 10.763 10.273 0.5696 1.4373 -0.9581 11348TIP3 H290619 6.202 10.732 10.380 1.2210 2.5377 -1.2538 11349TIP3 OH290620 11.212 0.613 4.986 0.0104 -0.2374 0.0967 11349TIP3 H190621 11.142 0.550 4.967 -0.7299 0.7484 -0.5385 11349TIP3 H290622 11.292 0.563 4.972 -0.5586 -1.1614 0.0157 11350TIP3 OH290623 0.197 7.058 8.278 0.3251 0.4090 -0.5601 11350TIP3 H190624 0.136 7.128 8.256 0.9966 1.1867 -0.0358 11350TIP3 H290625 0.153 6.977 8.251 -0.6990 0.9905 -0.6729 11351TIP3 OH290626 7.821 0.980 3.349 0.0298 -0.2041 0.1099 11351TIP3 H190627 7.834 1.056 3.406 2.5081 0.0720 -0.7142 11351TIP3 H290628 7.903 0.971 3.301 -0.9399 -2.1716 -1.3452 11352TIP3 OH290629 10.232 5.771 1.205 0.3798 0.2893 -0.4988 11352TIP3 H190630 10.274 5.818 1.277 1.2304 -0.2792 -0.6099 11352TIP3 H290631 10.259 5.680 1.218 -1.9037 -0.3523 0.2082 11353TIP3 OH290632 4.601 2.161 11.757 -0.8640 0.0812 -0.3996 11353TIP3 H190633 4.519 2.202 11.729 -0.8689 -0.5142 -1.2899 11353TIP3 H290634 4.610 2.186 11.849 -1.8764 0.4219 -0.3791 11354TIP3 OH290635 2.852 4.418 1.946 0.4256 0.3779 0.2230 11354TIP3 H190636 2.905 4.462 2.012 0.3600 0.1569 0.4240 11354TIP3 H290637 2.855 4.477 1.870 2.8887 -0.6731 -0.6215 11355TIP3 OH290638 10.490 4.990 11.493 0.4477 0.1288 -0.3058 11355TIP3 H190639 10.528 4.986 11.405 -0.5288 -1.3317 -0.7091 11355TIP3 H290640 10.528 4.915 11.538 -0.2319 -0.0359 0.0034 11356TIP3 OH290641 1.931 11.823 3.058 0.4156 -0.0588 0.1535 11356TIP3 H190642 1.950 11.839 3.150 1.4687 0.6218 -0.1693 11356TIP3 H290643 1.836 11.807 3.055 0.6493 -2.1260 1.6083 11357TIP3 OH290644 10.782 4.653 4.536 0.2900 -0.0541 -0.1929 11357TIP3 H190645 10.731 4.700 4.602 -0.5087 -1.0543 -0.0864 11357TIP3 H290646 10.727 4.654 4.458 1.1980 1.0611 -0.8605 11358TIP3 OH290647 0.163 11.387 0.842 -0.2967 -0.0557 -0.0457 11358TIP3 H190648 0.113 11.442 0.782 -0.9342 0.8365 1.2479 11358TIP3 H290649 0.162 11.300 0.802 -1.2883 0.3525 -0.9686 11359TIP3 OH290650 5.031 5.342 8.894 0.1858 -0.5137 -0.3901 11359TIP3 H190651 4.999 5.428 8.870 -1.2898 -0.8813 0.1747 11359TIP3 H290652 5.023 5.340 8.990 1.8143 -0.6717 -0.2259 11360TIP3 OH290653 7.469 3.063 3.130 -0.2154 -0.0198 0.4934 11360TIP3 H190654 7.375 3.055 3.119 -0.3866 -0.3196 1.9794 11360TIP3 H290655 7.506 3.016 3.056 -1.2419 -1.1376 0.6599 11361TIP3 OH290656 3.300 6.775 0.434 -0.4375 0.3881 0.1106 11361TIP3 H190657 3.225 6.834 0.433 -1.4689 -0.8803 0.1978 11361TIP3 H290658 3.357 6.808 0.365 -0.0564 2.6057 1.3972 11362TIP3 OH290659 1.734 10.930 3.564 0.3901 -0.2495 0.1765 11362TIP3 H190660 1.742 11.019 3.598 -0.3255 -0.6573 1.4626 11362TIP3 H290661 1.711 10.877 3.640 0.7591 -1.5360 -0.5770 11363TIP3 OH290662 7.721 6.870 2.322 -0.0620 -0.4260 0.8887 11363TIP3 H190663 7.643 6.886 2.376 -0.7570 1.1206 -0.4875 11363TIP3 H290664 7.749 6.957 2.294 1.4486 -1.0547 0.3682 11364TIP3 OH290665 2.491 8.297 9.326 -0.4036 0.2424 0.4665 11364TIP3 H190666 2.553 8.338 9.266 -1.3068 0.6317 -0.2243 11364TIP3 H290667 2.407 8.303 9.281 -1.0040 0.0320 1.5370 11365TIP3 OH290668 11.063 5.663 10.244 -0.1015 -0.0823 -0.0042 11365TIP3 H190669 10.978 5.621 10.259 -0.1643 0.2756 0.6766 11365TIP3 H290670 11.057 5.747 10.288 0.5205 0.0535 -0.1639 11366TIP3 OH290671 5.841 3.300 9.457 0.2240 0.0667 0.2965 11366TIP3 H190672 5.813 3.313 9.367 0.0648 1.3138 0.5119 11366TIP3 H290673 5.761 3.278 9.505 0.1189 0.5255 0.3357 11367TIP3 OH290674 3.130 2.522 1.410 0.2784 -1.1459 0.4117 11367TIP3 H190675 3.170 2.542 1.325 0.7352 -0.4741 0.7761 11367TIP3 H290676 3.067 2.452 1.391 -0.5245 -0.1712 -0.7226 11368TIP3 OH290677 2.467 7.415 12.335 -0.2421 0.0164 -0.1407 11368TIP3 H190678 2.407 7.374 12.274 -1.0619 0.4603 0.3477 11368TIP3 H290679 2.459 7.509 12.318 0.4689 0.0691 -0.2137 11369TIP3 OH290680 11.401 8.095 11.251 -0.0062 0.2721 -0.5575 11369TIP3 H190681 11.477 8.148 11.274 -0.9495 2.1168 -1.4647 11369TIP3 H290682 11.438 8.010 11.226 1.7783 1.1646 -1.1361 11370TIP3 OH290683 11.746 3.621 0.186 0.3309 -0.0438 -0.2282 11370TIP3 H190684 11.672 3.566 0.214 -0.6975 0.6522 -1.4627 11370TIP3 H290685 11.821 3.585 0.233 -0.7606 -0.8548 0.9874 11371TIP3 OH290686 9.763 3.807 10.392 -0.4589 -0.1414 -0.5752 11371TIP3 H190687 9.755 3.844 10.304 0.5818 0.4783 -0.4295 11371TIP3 H290688 9.716 3.725 10.388 -2.1011 0.7848 -1.1617 11372TIP3 OH290689 6.602 3.514 0.770 0.2844 -0.6173 0.2277 11372TIP3 H190690 6.515 3.502 0.730 -0.1789 -0.2192 1.0931 11372TIP3 H290691 6.657 3.449 0.727 0.1238 0.6125 -1.9864 11373TIP3 OH290692 10.706 1.702 1.314 -0.3318 -0.4520 0.6426 11373TIP3 H190693 10.630 1.657 1.352 0.9937 0.0242 4.1761 11373TIP3 H290694 10.770 1.633 1.299 -0.5154 -0.5086 0.0791 11374TIP3 OH290695 0.661 1.120 10.045 0.4543 0.2006 -0.0985 11374TIP3 H190696 0.691 1.038 10.006 1.3678 -0.2152 1.3949 11374TIP3 H290697 0.727 1.184 10.020 -0.2905 0.5371 -1.3162 11375TIP3 OH290698 8.112 11.101 1.179 0.3179 0.1640 -0.5223 11375TIP3 H190699 8.018 11.103 1.194 0.3692 0.3131 -0.2104 11375TIP3 H290700 8.123 11.133 1.089 0.1413 1.1889 -0.1988 11376TIP3 OH290701 9.088 0.620 12.383 0.0727 0.2783 0.8549 11376TIP3 H190702 9.027 0.624 12.457 -1.3220 -0.8327 -0.1875 11376TIP3 H290703 9.165 0.575 12.418 -0.6073 -0.3261 1.6111 11377TIP3 OH290704 7.668 2.619 9.567 -0.0641 -0.3820 -0.1505 11377TIP3 H190705 7.745 2.674 9.551 2.1182 -3.7286 -2.3654 11377TIP3 H290706 7.671 2.601 9.661 0.1951 1.6650 0.2945 11378TIP3 OH290707 0.035 1.895 9.439 -0.2511 -0.0379 -0.3024 11378TIP3 H190708 -0.042 1.840 9.450 -0.3755 -0.3916 -2.4916 11378TIP3 H290709 0.017 1.947 9.361 -0.4661 3.7855 2.0380 11379TIP3 OH290710 9.090 7.467 1.325 0.6423 -0.2055 -0.0011 11379TIP3 H190711 9.179 7.491 1.298 0.5935 1.8820 1.4488 11379TIP3 H290712 9.041 7.549 1.325 -0.1036 -0.4784 3.2831 11380TIP3 OH290713 8.180 0.671 2.177 -0.6593 -0.1823 0.0148 11380TIP3 H190714 8.275 0.678 2.188 -0.4776 -2.1717 0.2064 11380TIP3 H290715 8.143 0.728 2.244 0.4228 -0.3784 0.8075 11381TIP3 OH290716 1.702 4.782 9.744 -0.8836 0.6403 -0.2302 11381TIP3 H190717 1.728 4.867 9.777 -0.4773 -0.2290 1.7987 11381TIP3 H290718 1.625 4.758 9.795 -0.5808 -0.5151 -0.2776 11382TIP3 OH290719 7.048 10.075 10.110 0.4478 -0.2272 -0.6141 11382TIP3 H190720 7.057 10.015 10.183 -0.2129 -1.3923 -1.4550 11382TIP3 H290721 6.954 10.092 10.104 0.6044 0.7065 -0.5362 11383TIP3 OH290722 0.298 3.897 4.382 0.2992 -0.4133 0.2147 11383TIP3 H190723 0.225 3.841 4.356 -0.4717 0.8198 -0.3277 11383TIP3 H290724 0.356 3.838 4.431 -0.2151 -1.8226 -0.7874 11384TIP3 OH290725 6.733 10.354 8.866 -0.5086 -0.1448 -0.4261 11384TIP3 H190726 6.819 10.368 8.826 -0.2621 0.3734 0.2727 11384TIP3 H290727 6.702 10.271 8.829 1.6185 -1.9899 1.6378 11385TIP3 OH290728 2.961 5.225 0.767 0.1045 0.0936 0.2399 11385TIP3 H190729 3.051 5.193 0.776 0.8669 2.3213 0.9527 11385TIP3 H290730 2.961 5.273 0.684 -0.6114 -0.4044 -0.0598 11386TIP3 OH290731 6.443 1.857 2.481 0.1506 1.0463 -0.2401 11386TIP3 H190732 6.415 1.938 2.525 -2.3244 -0.6668 1.6560 11386TIP3 H290733 6.397 1.858 2.397 2.6250 2.9704 -1.7157 11387TIP3 OH290734 1.686 5.247 11.835 0.0008 0.3526 0.4319 11387TIP3 H190735 1.662 5.310 11.766 1.9415 -0.9339 -1.5509 11387TIP3 H290736 1.632 5.170 11.815 1.4958 -0.4974 -0.5591 11388TIP3 OH290737 7.216 3.160 0.112 0.3010 0.0810 -0.0868 11388TIP3 H190738 7.254 3.211 0.041 0.7596 -0.9944 -0.6139 11388TIP3 H290739 7.202 3.225 0.182 0.4644 1.0131 -0.8959 11389TIP3 OH290740 10.759 1.062 3.787 -0.2553 0.3721 0.0977 11389TIP3 H190741 10.810 1.076 3.867 1.5013 1.1175 -1.0827 11389TIP3 H290742 10.727 0.972 3.794 -0.0370 0.3913 1.5802 11390TIP3 OH290743 4.068 1.181 11.803 -0.0526 -1.1837 -0.3213 11390TIP3 H190744 4.018 1.105 11.832 -3.3337 1.5027 1.7570 11390TIP3 H290745 4.117 1.209 11.880 -0.4646 -0.0905 -0.4322 11391TIP3 OH290746 8.286 1.254 4.118 -0.1287 0.1123 0.3290 11391TIP3 H190747 8.248 1.273 4.032 -1.7391 -1.6829 0.5694 11391TIP3 H290748 8.300 1.340 4.157 -0.6629 0.9308 -1.1922 11392TIP3 OH290749 6.803 5.340 4.107 -0.4228 0.5585 -0.2499 11392TIP3 H190750 6.789 5.290 4.026 -0.7570 -0.5029 0.4368 11392TIP3 H290751 6.860 5.283 4.159 -0.7916 0.9081 0.5441 11393TIP3 OH290752 10.954 11.214 4.304 0.2276 -0.3816 -0.0051 11393TIP3 H190753 10.983 11.127 4.331 -1.8634 -0.7869 1.2098 11393TIP3 H290754 10.868 11.224 4.345 -0.8294 1.1508 -2.3265 11394TIP3 OH290755 5.640 1.168 12.872 -0.4579 -0.6394 -0.0578 11394TIP3 H190756 5.594 1.213 12.800 0.3554 1.4031 0.6286 11394TIP3 H290757 5.698 1.106 12.827 -0.2001 0.3621 -1.1814 11395TIP3 OH290758 10.274 0.554 1.797 0.1805 0.1678 -0.3766 11395TIP3 H190759 10.279 0.639 1.754 -2.0530 0.3409 -0.3960 11395TIP3 H290760 10.362 0.517 1.788 0.8059 1.8538 -1.6156 11396TIP3 OH290761 3.416 8.416 1.321 0.0685 0.0717 -0.5547 11396TIP3 H190762 3.354 8.343 1.316 -0.0241 0.1568 -0.6552 11396TIP3 H290763 3.423 8.448 1.230 -0.4775 0.6748 -0.3955 11397TIP3 OH290764 6.938 3.730 2.302 -0.7647 -0.0471 -0.0520 11397TIP3 H190765 6.930 3.765 2.213 -0.0857 1.3424 0.4114 11397TIP3 H290766 7.029 3.746 2.327 -0.7549 -1.0725 0.6454 11398TIP3 OH290767 10.932 11.190 11.056 -0.1841 0.4733 -0.3426 11398TIP3 H190768 10.880 11.173 10.978 -0.1134 0.8510 -0.4768 11398TIP3 H290769 11.018 11.217 11.022 0.0258 0.0888 -0.1278 11399TIP3 OH290770 7.212 3.809 3.398 -0.3123 -0.2032 -0.3070 11399TIP3 H190771 7.201 3.714 3.403 0.1939 -0.3187 -1.0956 11399TIP3 H290772 7.234 3.835 3.487 -1.9246 -0.6117 0.2407 11400TIP3 OH290773 8.539 9.529 1.178 -0.0309 0.7163 0.6735 11400TIP3 H190774 8.487 9.508 1.255 -0.8342 0.0173 -0.0400 11400TIP3 H290775 8.550 9.624 1.181 -2.5799 1.1060 0.1215 11401TIP3 OH290776 8.611 6.870 10.981 0.0442 0.6080 0.2060 11401TIP3 H190777 8.577 6.941 11.036 -0.3747 1.4614 -1.0892 11401TIP3 H290778 8.705 6.869 10.998 -0.0429 1.0180 0.7457 11402TIP3 OH290779 1.030 11.602 12.708 -0.1982 0.2171 0.0252 11402TIP3 H190780 0.970 11.554 12.651 -1.4905 2.6002 -0.7310 11402TIP3 H290781 0.986 11.685 12.727 0.7969 0.1506 3.3969 11403TIP3 OH290782 8.241 8.066 3.171 0.0196 0.5786 -0.3276 11403TIP3 H190783 8.292 8.076 3.252 1.8910 1.7338 -1.5613 11403TIP3 H290784 8.284 8.125 3.109 1.8561 -3.6894 -3.6534 11404TIP3 OH290785 8.040 5.582 11.778 0.2390 0.4170 -0.1761 11404TIP3 H190786 7.958 5.586 11.827 0.4001 0.8322 0.0711 11404TIP3 H290787 8.096 5.647 11.821 0.7115 0.1043 -0.3108 11405TIP3 OH290788 1.438 11.779 9.280 0.0666 -0.2770 0.1417 11405TIP3 H190789 1.454 11.824 9.197 -0.5144 -0.2507 0.0384 11405TIP3 H290790 1.505 11.814 9.339 -0.2196 0.5573 -0.0009 11406TIP3 OH290791 5.920 4.996 2.362 0.3309 0.0912 0.1394 11406TIP3 H190792 5.880 4.911 2.345 0.7424 -0.1035 0.1339 11406TIP3 H290793 5.963 5.019 2.280 1.1254 -0.1928 0.4715 11407TIP3 OH290794 7.224 6.683 1.158 0.2586 -0.5057 -0.6407 11407TIP3 H190795 7.175 6.673 1.077 -0.9055 -2.0575 0.1882 11407TIP3 H290796 7.263 6.597 1.173 0.3435 -0.2881 0.4791 11408TIP3 OH290797 1.820 8.883 10.118 0.4669 0.0342 -0.4908 11408TIP3 H190798 1.885 8.913 10.054 0.2232 1.4196 -0.1186 11408TIP3 H290799 1.871 8.843 10.188 0.8397 0.0265 -0.7664 11409TIP3 OH290800 11.801 9.980 12.448 -0.5125 0.7764 -0.0029 11409TIP3 H190801 11.768 10.039 12.516 -0.9970 -0.1513 0.5862 11409TIP3 H290802 11.835 9.904 12.497 1.6169 1.2477 -0.6368 11410TIP3 OH290803 10.988 10.467 8.754 -0.0199 0.0360 0.1728 11410TIP3 H190804 11.082 10.460 8.740 0.6028 2.7973 2.0022 11410TIP3 H290805 10.958 10.529 8.688 -0.3585 -0.1251 0.1726 11411TIP3 OH290806 4.345 0.629 8.323 -1.0253 -0.2176 0.5024 11411TIP3 H190807 4.319 0.652 8.412 -1.2087 -1.0946 0.6786 11411TIP3 H290808 4.387 0.544 8.331 -0.7180 -0.1369 -0.2015 11412TIP3 OH290809 3.064 8.820 9.938 0.8946 0.4892 -0.1883 11412TIP3 H190810 3.013 8.864 9.870 -0.9840 1.0773 1.4959 11412TIP3 H290811 3.134 8.881 9.960 1.7748 0.1135 -1.8343 11413TIP3 OH290812 9.515 2.778 11.116 -0.0510 -0.3171 0.1260 11413TIP3 H190813 9.597 2.827 11.110 -0.8539 0.8831 -2.6388 11413TIP3 H290814 9.447 2.844 11.118 -1.0743 -1.2797 -1.1800 11414TIP3 OH290815 4.881 0.841 9.602 0.1651 -0.2098 -0.0293 11414TIP3 H190816 4.949 0.789 9.559 0.4523 -1.5608 1.9250 11414TIP3 H290817 4.912 0.852 9.692 -0.5901 2.1713 -0.0021 11415TIP3 OH290818 0.084 11.831 3.145 0.1210 -0.2595 0.5016 11415TIP3 H190819 0.025 11.861 3.077 -1.0763 -1.6064 0.9034 11415TIP3 H290820 0.080 11.899 3.212 1.7505 1.3729 -0.9350 11416TIP3 OH290821 0.281 4.257 0.238 0.1279 0.6384 -0.7699 11416TIP3 H190822 0.199 4.209 0.229 0.5203 0.1877 -2.1028 11416TIP3 H290823 0.254 4.347 0.257 -0.6203 0.0964 0.9913 11417TIP3 OH290824 4.003 11.668 10.739 -0.0139 0.6071 0.2987 11417TIP3 H190825 4.049 11.622 10.810 -0.1777 -0.2886 -0.1696 11417TIP3 H290826 4.053 11.647 10.660 -0.4508 0.7390 -0.0159 11418TIP3 OH290827 11.580 5.846 2.871 -0.5534 -0.2157 0.1899 11418TIP3 H190828 11.628 5.867 2.951 -2.1576 1.7699 0.7051 11418TIP3 H290829 11.649 5.819 2.809 1.3294 2.5890 0.8560 11419TIP3 OH290830 11.508 7.768 8.507 -0.3879 -0.2741 -0.4395 11419TIP3 H190831 11.573 7.721 8.453 -0.9972 0.0739 -1.5098 11419TIP3 H290832 11.428 7.767 8.454 -1.3708 -0.9696 0.9941 11420TIP3 OH290833 3.698 6.943 9.498 0.3012 -0.7650 -0.4057 11420TIP3 H190834 3.766 6.975 9.438 -0.4947 -0.0929 -0.9744 11420TIP3 H290835 3.653 7.022 9.527 0.6455 -1.0811 1.0754 11421TIP3 OH290836 9.695 8.965 1.311 0.1089 -0.1649 -0.7724 11421TIP3 H190837 9.723 8.880 1.276 0.6718 -0.3388 0.0750 11421TIP3 H290838 9.769 9.023 1.296 0.1543 -0.1081 -0.3252 11422TIP3 OH290839 5.998 3.057 3.188 -0.1437 0.1309 0.5415 11422TIP3 H190840 6.036 3.012 3.112 -0.3803 2.6636 -1.1862 11422TIP3 H290841 5.941 2.992 3.228 -1.6091 -0.7390 -2.6629 11423TIP3 OH290842 7.118 8.001 10.799 0.8323 0.1411 0.1186 11423TIP3 H190843 7.054 8.070 10.777 -0.1033 -1.1745 -1.5057 11423TIP3 H290844 7.078 7.956 10.874 0.5613 0.2178 0.0229 11424TIP3 OH290845 7.830 6.687 1.202 -0.3628 -0.5438 0.3246 11424TIP3 H190846 7.740 6.710 1.225 0.3172 0.9900 1.6544 11424TIP3 H290847 7.872 6.770 1.182 0.6050 -1.3008 -1.0012 11425TIP3 OH290848 8.027 4.855 0.702 -0.2495 -0.3669 0.0672 11425TIP3 H190849 8.078 4.774 0.694 -1.3432 -1.3332 2.1305 11425TIP3 H290850 8.056 4.908 0.628 1.2249 -2.2354 -0.8040 11426TIP3 OH290851 8.744 5.007 10.155 0.1745 0.3762 -0.2846 11426TIP3 H190852 8.794 4.947 10.100 0.1891 0.6528 -0.5728 11426TIP3 H290853 8.689 4.950 10.209 0.8726 0.0618 0.1146 11427TIP3 OH290854 1.188 0.983 4.055 0.0821 0.3534 0.1478 11427TIP3 H190855 1.228 1.010 4.137 -1.4303 -0.5766 1.2397 11427TIP3 H290856 1.098 1.016 4.060 -2.0624 -4.7730 1.7717 11428TIP3 OH290857 7.378 5.892 12.600 0.2817 0.3064 0.5941 11428TIP3 H190858 7.395 5.880 12.507 0.3925 0.6133 0.5754 11428TIP3 H290859 7.373 5.803 12.635 0.8554 0.1980 0.4061 11429TIP3 OH290860 6.460 7.932 8.295 0.4525 -0.5567 0.2659 11429TIP3 H190861 6.392 7.971 8.349 0.4410 1.0514 -0.8364 11429TIP3 H290862 6.497 7.863 8.350 -0.6707 -0.1054 1.6676 11430TIP3 OH290863 5.794 2.915 3.728 -0.1716 0.0851 0.4411 11430TIP3 H190864 5.703 2.924 3.757 -0.3144 0.3920 -0.0822 11430TIP3 H290865 5.801 2.825 3.698 -0.0577 -0.1988 1.2846 11431TIP3 OH290866 6.806 7.637 10.381 0.4161 0.0249 -0.2911 11431TIP3 H190867 6.797 7.541 10.380 -1.1878 0.1464 -1.7897 11431TIP3 H290868 6.876 7.655 10.320 -1.0143 -0.1160 -2.0596 11432TIP3 OH290869 11.903 8.842 11.935 -0.2430 -0.6698 0.3462 11432TIP3 H190870 11.992 8.821 11.964 0.5873 4.0902 2.0742 11432TIP3 H290871 11.856 8.865 12.015 -2.1979 -0.4035 -0.8070 11433TIP3 OH290872 11.784 3.289 1.332 -0.4187 0.5064 0.1419 11433TIP3 H190873 11.769 3.339 1.412 -1.2914 -1.8778 1.5502 11433TIP3 H290874 11.836 3.348 1.277 -0.2107 2.4119 2.2340 11434TIP3 OH290875 6.089 8.473 3.456 0.3534 0.4309 -0.2692 11434TIP3 H190876 6.035 8.507 3.527 0.0913 2.9179 -1.5537 11434TIP3 H290877 6.028 8.461 3.383 1.0106 0.2621 -0.7991 11435TIP3 OH290878 1.988 1.509 9.615 0.2384 -0.1701 0.0636 11435TIP3 H190879 2.064 1.557 9.582 0.1760 -0.6603 -0.8388 11435TIP3 H290880 2.026 1.428 9.652 0.2777 0.2347 0.9452 11436TIP3 OH290881 6.942 11.463 12.944 0.4293 -0.1345 -0.2127 11436TIP3 H190882 6.858 11.509 12.950 0.7862 0.5695 -0.4829 11436TIP3 H290883 6.928 11.396 12.877 -0.2101 -0.6806 0.4506 11437TIP3 OH290884 7.913 9.441 1.183 0.2066 -0.0979 -0.5058 11437TIP3 H190885 7.942 9.448 1.091 0.2213 -1.4339 -0.6227 11437TIP3 H290886 7.994 9.446 1.233 0.6609 -2.9508 -0.7895 11438TIP3 OH290887 9.273 2.134 10.462 -0.5043 -0.4093 0.2610 11438TIP3 H190888 9.362 2.100 10.464 -0.5917 -0.6690 -0.1999 11438TIP3 H290889 9.283 2.228 10.477 -0.2928 -0.6762 1.9853 11439TIP3 OH290890 11.614 8.208 10.977 0.3851 -0.1812 -0.1100 11439TIP3 H190891 11.681 8.220 10.910 -0.1882 0.4566 -0.5777 11439TIP3 H290892 11.662 8.212 11.060 0.8763 0.6448 -0.4246 11440TIP3 OH290893 11.167 0.523 1.936 0.0255 0.4886 0.3558 11440TIP3 H190894 11.224 0.447 1.933 -0.3220 0.0768 2.6438 11440TIP3 H290895 11.173 0.561 1.848 1.1467 -1.4587 -0.4686 11441TIP3 OH290896 11.090 1.664 1.263 -0.4247 -0.5382 -0.0206 11441TIP3 H190897 11.121 1.637 1.349 0.1127 1.0798 0.3170 11441TIP3 H290898 11.130 1.750 1.248 -0.7352 -0.6457 -1.7578 11442TIP3 OH290899 11.622 1.670 9.993 -0.1517 -0.1050 0.1156 11442TIP3 H190900 11.538 1.712 10.010 0.6498 0.6698 2.5749 11442TIP3 H290901 11.629 1.602 10.060 1.2625 -0.0082 0.0999 11443TIP3 OH290902 0.018 6.008 0.287 -0.0818 -0.2248 0.1950 11443TIP3 H190903 -0.014 5.918 0.285 -0.1477 -0.1927 -1.3572 11443TIP3 H290904 0.092 6.006 0.348 -1.5788 -0.7830 2.0843 11444TIP3 OH290905 1.642 10.321 2.231 0.3766 0.0130 -0.1597 11444TIP3 H190906 1.734 10.319 2.205 0.5885 -0.3338 0.5795 11444TIP3 H290907 1.644 10.335 2.326 -0.3381 0.2428 -0.1684 11445TIP3 OH290908 0.324 2.098 11.878 0.2022 -0.2312 0.9180 11445TIP3 H190909 0.272 2.164 11.832 0.2539 -0.4239 0.5771 11445TIP3 H290910 0.396 2.078 11.818 -0.1825 -1.0866 0.7260 11446TIP3 OH290911 4.298 10.581 8.796 0.1916 -0.0901 0.5361 11446TIP3 H190912 4.354 10.648 8.758 0.8024 -0.6441 0.4527 11446TIP3 H290913 4.234 10.561 8.727 -2.1372 2.7359 1.6269 11447TIP3 OH290914 7.144 2.006 8.713 0.6960 0.0956 -0.6557 11447TIP3 H190915 7.145 2.088 8.761 0.4422 -0.2854 0.0100 11447TIP3 H290916 7.059 2.003 8.670 0.8969 0.4031 -1.0930 11448TIP3 OH290917 11.147 4.404 8.767 -0.2172 0.1121 0.8461 11448TIP3 H190918 11.077 4.466 8.750 0.2241 0.1238 -1.2180 11448TIP3 H290919 11.106 4.318 8.762 -0.2502 0.1477 0.4766 11449TIP3 OH290920 3.566 5.326 0.927 -0.7625 -0.3067 0.8988 11449TIP3 H190921 3.598 5.406 0.969 0.7773 -0.1991 -0.3763 11449TIP3 H290922 3.634 5.261 0.943 -0.1244 -0.2704 -1.3023 11450TIP3 OH290923 3.060 2.357 3.903 0.4791 -0.2913 0.4994 11450TIP3 H190924 2.983 2.411 3.922 -0.0186 -0.9559 0.3981 11450TIP3 H290925 3.131 2.397 3.954 0.1376 0.5017 0.3643 11451TIP3 OH290926 4.340 3.949 9.877 0.0062 -0.7474 0.2971 11451TIP3 H190927 4.332 4.034 9.920 1.3225 -0.5571 0.2100 11451TIP3 H290928 4.285 3.890 9.928 -1.1640 0.2169 0.1751 11452TIP3 OH290929 4.646 6.181 9.219 0.2160 0.2971 0.7355 11452TIP3 H190930 4.562 6.193 9.175 0.2226 -0.4593 0.4955 11452TIP3 H290931 4.645 6.089 9.246 0.9226 0.3139 0.8222 11453TIP3 OH290932 9.100 4.990 11.363 0.8381 -0.3849 -0.2125 11453TIP3 H190933 9.108 4.927 11.435 0.2792 -1.3750 -1.0016 11453TIP3 H290934 9.058 4.941 11.292 2.8991 0.0757 -1.8479 11454TIP3 OH290935 4.726 4.935 3.416 0.1786 -0.1595 -0.5798 11454TIP3 H190936 4.647 4.954 3.466 -0.1224 -0.2041 -1.0292 11454TIP3 H290937 4.754 5.019 3.381 -0.1752 -0.2668 -1.1442 11455TIP3 OH290938 1.705 1.150 12.935 -0.8722 -0.1023 0.2046 11455TIP3 H190939 1.770 1.155 12.866 -0.5370 -1.3439 0.3960 11455TIP3 H290940 1.626 1.189 12.898 -0.0480 1.3830 -0.0357 11456TIP3 OH290941 4.437 2.017 4.383 0.2943 -0.9008 -0.4392 11456TIP3 H190942 4.402 1.950 4.324 0.9396 -1.3433 -0.3380 11456TIP3 H290943 4.509 2.057 4.334 -0.7751 0.4963 -0.9235 11457TIP3 OH290944 10.392 3.416 1.224 -0.0102 0.0848 0.0710 11457TIP3 H190945 10.469 3.442 1.274 0.9449 -2.1367 -0.0990 11457TIP3 H290946 10.331 3.381 1.289 0.6781 -1.5488 -0.1124 11458TIP3 OH290947 3.852 9.916 3.587 0.6151 -0.4296 0.1464 11458TIP3 H190948 3.885 9.937 3.499 -1.9253 0.0034 -0.7972 11458TIP3 H290949 3.892 9.832 3.608 2.4142 0.1458 -0.7831 11459TIP3 OH290950 4.900 9.397 2.879 0.4073 -0.5569 0.5552 11459TIP3 H190951 4.991 9.422 2.897 0.9550 -1.5828 -0.6141 11459TIP3 H290952 4.864 9.471 2.831 0.7666 -0.3419 0.6163 11460TIP3 OH290953 10.286 0.506 0.853 -0.3260 -0.3016 -0.2016 11460TIP3 H190954 10.227 0.539 0.786 0.6798 0.4862 -0.7254 11460TIP3 H290955 10.331 0.584 0.886 -0.2246 -0.7752 0.8295 11461TIP3 OH290956 0.007 3.247 4.057 -0.4985 0.6116 0.2515 11461TIP3 H190957 0.046 3.198 4.129 -0.2959 -2.1579 -1.5886 11461TIP3 H290958 0.065 3.321 4.044 2.8181 -1.9307 -0.6907 11462TIP3 OH290959 9.548 7.695 3.586 -0.1401 0.0912 0.1832 11462TIP3 H190960 9.560 7.787 3.608 0.9373 0.2276 -0.8742 11462TIP3 H290961 9.454 7.682 3.587 -0.2561 0.5233 2.9385 11463TIP3 OH290962 4.696 7.127 1.720 -0.3893 0.0029 0.3266 11463TIP3 H190963 4.766 7.113 1.656 -0.3968 0.4364 0.2169 11463TIP3 H290964 4.701 7.052 1.779 -0.0553 -0.1439 0.1123 11464TIP3 OH290965 2.116 7.731 12.101 -0.3546 0.1675 -0.7523 11464TIP3 H190966 2.054 7.748 12.031 -0.3511 -0.6058 -0.9463 11464TIP3 H290967 2.113 7.810 12.156 -2.6465 -0.4617 0.1240 11465TIP3 OH290968 1.192 5.378 11.041 0.2084 0.6839 0.0732 11465TIP3 H190969 1.276 5.335 11.057 -0.7843 -1.6244 -0.6185 11465TIP3 H290970 1.146 5.373 11.124 0.9362 2.5116 0.6327 11466TIP3 OH290971 1.766 10.001 8.645 -0.0924 0.2243 -0.2650 11466TIP3 H190972 1.673 9.977 8.646 -0.3073 1.0389 0.1498 11466TIP3 H290973 1.794 9.980 8.556 -0.0920 -2.0805 0.2130 11467TIP3 OH290974 5.210 10.535 9.044 -0.7089 -0.2317 0.6988 11467TIP3 H190975 5.148 10.495 9.106 -0.8423 -0.4017 0.4581 11467TIP3 H290976 5.167 10.616 9.017 -0.6934 -0.2042 0.7573 11468TIP3 OH290977 10.916 5.771 2.541 0.4137 0.5135 -0.1298 11468TIP3 H190978 10.844 5.716 2.508 0.0454 0.0805 1.3271 11468TIP3 H290979 10.947 5.726 2.619 2.5098 0.5343 -0.8836 11469TIP3 OH290980 2.319 10.077 12.230 -0.4682 -0.0356 1.0109 11469TIP3 H190981 2.412 10.074 12.255 -0.5281 1.1198 1.4423 11469TIP3 H290982 2.288 9.988 12.245 0.6519 -0.5331 0.5263 11470TIP3 OH290983 7.576 2.443 2.170 -0.1464 0.3477 0.2176 11470TIP3 H190984 7.587 2.413 2.261 0.6153 -0.1452 -0.0229 11470TIP3 H290985 7.482 2.460 2.161 -0.7844 -2.6337 0.1962 11471TIP3 OH290986 8.950 1.282 9.388 -0.0826 0.0419 0.2229 11471TIP3 H190987 8.945 1.335 9.309 -0.0382 2.1155 1.5521 11471TIP3 H290988 9.042 1.284 9.413 -0.5630 2.2959 2.1370 11472TIP3 OH290989 3.490 11.541 4.403 0.1599 0.5512 -0.5993 11472TIP3 H190990 3.463 11.623 4.361 1.5543 1.4980 0.2844 11472TIP3 H290991 3.567 11.565 4.454 -0.0305 -1.1001 0.5105 11473TIP3 OH290992 10.402 11.530 1.111 -0.0637 0.1757 -0.1199 11473TIP3 H190993 10.351 11.463 1.157 -0.0168 -0.0137 -0.3420 11473TIP3 H290994 10.341 11.603 1.099 -0.5996 -0.4467 -1.3077 11474TIP3 OH290995 4.812 10.496 3.198 -0.3987 0.0272 0.0921 11474TIP3 H190996 4.768 10.415 3.173 0.6417 -0.4021 -0.4124 11474TIP3 H290997 4.744 10.548 3.241 -1.3809 -0.6150 -0.6475 11475TIP3 OH290998 3.952 6.634 2.436 -0.1560 0.4152 -0.9411 11475TIP3 H190999 3.865 6.635 2.397 -0.3974 -2.0197 -0.6225 11475TIP3 H291000 3.938 6.640 2.530 -0.0880 -0.7129 -0.8348 11476TIP3 OH291001 11.248 11.876 12.661 -0.1760 -0.2428 0.3245 11476TIP3 H191002 11.266 11.841 12.749 0.1289 -1.0726 -0.0548 11476TIP3 H291003 11.203 11.959 12.677 1.1827 0.3589 1.2889 11477TIP3 OH291004 2.350 9.868 4.757 0.4268 1.2952 -0.1381 11477TIP3 H191005 2.289 9.924 4.709 0.5898 0.0114 -1.9333 11477TIP3 H291006 2.421 9.927 4.783 -0.3896 2.3163 -0.1332 11478TIP3 OH291007 10.503 9.912 12.595 -0.2912 0.5543 0.9836 11478TIP3 H191008 10.523 9.819 12.582 0.4527 1.0610 -2.5141 11478TIP3 H291009 10.413 9.921 12.564 1.0411 1.5826 -3.2385 11479TIP3 OH291010 4.123 4.788 4.437 0.1062 -0.2784 0.2153 11479TIP3 H191011 4.188 4.752 4.497 0.3096 -1.5101 -0.7199 11479TIP3 H291012 4.057 4.720 4.429 0.1317 -0.1892 -1.0188 11480TIP3 OH291013 2.332 1.908 3.521 0.6430 -0.4729 -0.0238 11480TIP3 H191014 2.289 1.979 3.569 -1.6369 -2.1246 0.5398 11480TIP3 H291015 2.410 1.949 3.483 -0.2227 2.1510 0.7984 11481TIP3 OH291016 7.399 6.955 11.549 0.2240 -0.1052 -0.0395 11481TIP3 H191017 7.315 6.912 11.533 0.4325 -0.7965 0.7051 11481TIP3 H291018 7.401 7.027 11.485 -0.1043 -1.2055 -1.3347 11482TIP3 OH291019 8.119 0.974 10.325 -0.3379 0.1651 -0.2651 11482TIP3 H191020 8.044 0.917 10.341 0.4371 -0.7293 0.2514 11482TIP3 H291021 8.085 1.042 10.266 -1.9991 0.7662 1.2635 11483TIP3 OH291022 9.683 10.503 8.498 0.0177 -0.2216 -0.6141 11483TIP3 H191023 9.744 10.438 8.464 1.3840 1.3093 -1.2644 11483TIP3 H291024 9.731 10.586 8.492 -1.5678 0.8308 0.3614 11484TIP3 OH291025 0.387 7.952 2.662 -0.1657 -0.5008 -0.0543 11484TIP3 H191026 0.429 7.888 2.718 1.6103 0.6243 -0.0185 11484TIP3 H291027 0.413 7.927 2.573 -0.6530 -0.6482 -0.1597 11485TIP3 OH291028 11.731 7.707 9.263 0.5041 0.4493 -0.1905 11485TIP3 H191029 11.765 7.648 9.195 1.5385 0.1523 0.5547 11485TIP3 H291030 11.638 7.715 9.243 0.9831 1.4553 -2.4548 11486TIP3 OH291031 0.909 6.847 3.204 -0.0790 -0.4375 -0.0926 11486TIP3 H191032 0.844 6.856 3.273 1.4039 0.7216 1.2362 11486TIP3 H291033 0.990 6.823 3.250 0.9313 0.2242 -1.4283 11487TIP3 OH291034 0.731 6.961 1.174 0.3465 -0.4524 0.3665 11487TIP3 H191035 0.731 6.900 1.101 0.7523 -3.5830 2.7900 11487TIP3 H291036 0.824 6.982 1.188 0.3544 -0.6871 0.6532 11488TIP3 OH291037 6.472 7.340 10.429 0.1701 -0.5854 -0.4183 11488TIP3 H191038 6.409 7.377 10.368 -1.2787 -2.8680 -0.4070 11488TIP3 H291039 6.550 7.323 10.376 -0.1789 -0.2541 -1.0480 11489TIP3 OH291040 3.691 5.704 2.567 -0.0140 0.1085 -0.3370 11489TIP3 H191041 3.667 5.633 2.627 1.2705 -0.0518 0.0317 11489TIP3 H291042 3.609 5.748 2.546 -0.8033 -1.3418 -0.3799 11490TIP3 OH291043 10.767 3.799 10.746 -0.0457 -0.0547 -0.5166 11490TIP3 H191044 10.862 3.798 10.732 0.4423 -2.7908 1.9601 11490TIP3 H291045 10.750 3.882 10.792 1.6608 -0.6304 1.3139 11491TIP3 OH291046 8.522 9.369 3.087 -0.5274 0.1940 -0.3078 11491TIP3 H191047 8.428 9.359 3.103 -0.7131 2.0438 -0.0092 11491TIP3 H291048 8.560 9.287 3.117 -2.0775 -0.7320 -0.7649 11492TIP3 OH291049 8.540 0.457 12.944 -0.1659 0.1902 -0.5860 11492TIP3 H191050 8.456 0.497 12.922 0.2908 0.7710 -1.3098 11492TIP3 H291051 8.604 0.507 12.894 0.4781 -1.1204 -1.1095 11493TIP3 OH291052 9.710 2.098 8.396 -0.5365 -0.6933 -0.3990 11493TIP3 H191053 9.630 2.144 8.369 0.1948 0.0136 -1.4268 11493TIP3 H291054 9.678 2.015 8.433 -1.8142 0.1576 0.4992 11494TIP3 OH291055 4.915 4.229 10.235 0.0943 0.5475 -0.7364 11494TIP3 H191056 4.921 4.138 10.262 -1.6744 1.3263 2.8412 11494TIP3 H291057 4.947 4.229 10.145 0.7975 -3.4423 -0.6738 11495TIP3 OH291058 1.417 10.380 11.633 0.0221 0.0625 0.8513 11495TIP3 H191059 1.355 10.392 11.706 -1.1780 -0.8693 0.0271 11495TIP3 H291060 1.361 10.359 11.558 1.2391 0.9264 -0.3359 11496TIP3 OH291061 7.995 4.633 2.806 0.1514 0.2023 0.0094 11496TIP3 H191062 8.020 4.540 2.807 -3.0602 -0.7686 -0.3340 11496TIP3 H291063 8.021 4.666 2.892 -0.8407 -1.6907 1.0895 11497TIP3 OH291064 9.971 2.912 9.632 0.0698 -0.5411 -0.6205 11497TIP3 H191065 10.004 2.937 9.718 -1.9063 0.8184 -0.1962 11497TIP3 H291066 10.022 2.967 9.571 2.7945 -2.8092 -0.6141 11498TIP3 OH291067 8.281 8.468 12.899 0.3113 0.2361 0.3778 11498TIP3 H191068 8.371 8.500 12.909 -0.3742 2.1356 0.9471 11498TIP3 H291069 8.265 8.416 12.978 0.8620 -0.0062 0.3347 11499TIP3 OH291070 11.602 8.840 0.341 0.0487 -0.1704 0.5351 11499TIP3 H191071 11.548 8.847 0.420 0.1196 0.9412 0.5012 11499TIP3 H291072 11.635 8.928 0.327 1.4298 -0.7194 0.2322 11500TIP3 OH291073 5.132 6.855 10.369 0.2794 -0.6191 0.2508 11500TIP3 H191074 5.167 6.942 10.350 1.4850 -0.8989 1.1373 11500TIP3 H291075 5.205 6.796 10.352 0.0054 -1.2887 1.3769 11501TIP3 OH291076 2.889 9.285 10.857 -0.5582 -0.1686 -0.3528 11501TIP3 H191077 2.911 9.321 10.943 1.5032 -0.1127 -0.8540 11501TIP3 H291078 2.864 9.195 10.875 2.7044 -1.1125 0.1080 11502TIP3 OH291079 8.039 6.840 1.407 -0.1637 0.0597 0.1610 11502TIP3 H191080 8.033 6.837 1.311 -0.7395 -0.7445 0.2109 11502TIP3 H291081 7.954 6.872 1.436 -0.0361 0.1717 0.4134 11503TIP3 OH291082 11.074 2.211 7.823 -0.0982 -0.1335 0.5521 11503TIP3 H191083 11.007 2.151 7.857 0.7929 -1.1324 0.5732 11503TIP3 H291084 11.156 2.164 7.833 0.8240 1.6401 1.8699 11504TIP3 OH291085 6.565 5.127 10.244 -0.2160 -0.5350 -0.4242 11504TIP3 H191086 6.499 5.121 10.313 -1.3302 0.3529 -1.3811 11504TIP3 H291087 6.621 5.199 10.271 1.3117 -2.1842 1.1215 11505TIP3 OH291088 11.914 11.018 2.667 -0.5843 -0.2688 -0.4824 11505TIP3 H191089 11.906 11.102 2.713 1.3251 -0.5975 0.5206 11505TIP3 H291090 11.848 11.023 2.597 -1.5926 1.4054 0.5261 11506TIP3 OH291091 5.381 7.339 10.377 -0.3955 -0.5583 -0.3737 11506TIP3 H191092 5.342 7.423 10.355 -1.6715 -1.0020 0.1459 11506TIP3 H291093 5.470 7.344 10.342 -0.5137 0.9331 -0.4891 11507TIP3 OH291094 11.828 5.383 11.479 -0.3512 -0.1863 -0.4905 11507TIP3 H191095 11.797 5.457 11.426 -0.7882 -0.5980 -0.8172 11507TIP3 H291096 11.808 5.306 11.426 -0.9405 -0.6206 0.3468 11508TIP3 OH291097 3.373 8.374 2.028 -0.1268 0.6999 -0.0994 11508TIP3 H191098 3.381 8.314 1.954 0.1683 2.5012 -1.6208 11508TIP3 H291099 3.339 8.455 1.990 -0.9364 1.3983 1.9341 11509TIP3 OH291100 10.096 11.568 2.968 0.0378 0.3308 -0.7247 11509TIP3 H191101 10.035 11.641 2.959 -0.8808 -0.2478 0.5499 11509TIP3 H291102 10.041 11.493 2.993 1.4470 0.3724 3.1907 11510TIP3 OH291103 11.681 9.829 1.754 -0.7199 -0.4664 -0.0015 11510TIP3 H191104 11.626 9.829 1.833 0.4429 -0.7314 0.8389 11510TIP3 H291105 11.771 9.823 1.788 -0.0488 1.5864 -1.2630 11511TIP3 OH291106 5.449 3.633 0.705 -0.4291 -0.1338 -0.1034 11511TIP3 H191107 5.390 3.629 0.781 -0.4733 1.7816 -0.0015 11511TIP3 H291108 5.531 3.667 0.740 -0.5479 1.0886 -0.9458 11512TIP3 OH291109 9.278 1.034 2.924 0.3420 -0.2456 -0.0958 11512TIP3 H191110 9.222 0.968 2.883 0.7790 0.1994 -1.4818 11512TIP3 H291111 9.256 1.031 3.017 -2.3134 0.1845 -0.6267 11513TIP3 OH291112 2.669 4.298 0.592 0.2469 -0.5977 -0.2237 11513TIP3 H191113 2.661 4.205 0.573 0.3261 -0.5242 -0.6242 11513TIP3 H291114 2.752 4.324 0.552 -0.3230 -0.1067 -1.1245 11514TIP3 OH291115 11.754 6.884 2.424 0.1272 -0.3948 0.1797 11514TIP3 H191116 11.683 6.907 2.365 0.0608 0.3843 0.5508 11514TIP3 H291117 11.808 6.823 2.374 -0.1123 -0.0167 -0.5587 11515TIP3 OH291118 6.258 7.270 12.724 -0.0359 0.2488 0.2632 11515TIP3 H191119 6.183 7.327 12.707 -0.7061 -0.3296 1.1526 11515TIP3 H291120 6.299 7.306 12.803 0.0049 -0.0320 0.3721 11516TIP3 OH291121 7.906 2.927 10.658 -0.0516 -0.0562 0.4942 11516TIP3 H191122 7.999 2.925 10.682 -0.3040 0.6898 1.6407 11516TIP3 H291123 7.862 2.884 10.732 -0.4657 -2.6003 -1.0925 11517TIP3 OH291124 4.621 10.063 11.384 -0.1876 0.2891 0.4983 11517TIP3 H191125 4.654 10.076 11.473 -0.0648 2.3551 0.1903 11517TIP3 H291126 4.674 10.121 11.330 -0.8939 -0.2322 -0.7918 11518TIP3 OH291127 9.437 1.877 12.214 0.3300 -0.1283 0.5262 11518TIP3 H191128 9.497 1.945 12.243 1.3188 -1.1376 0.9189 11518TIP3 H291129 9.427 1.819 12.290 -1.2047 0.0395 0.4964 11519TIP3 OH291130 1.457 5.146 0.215 -0.4546 0.0450 0.4037 11519TIP3 H191131 1.372 5.132 0.173 0.4064 -1.7007 -0.9183 11519TIP3 H291132 1.520 5.136 0.144 0.8998 0.5847 1.4920 11520TIP3 OH291133 8.941 0.352 1.246 -0.4972 -0.3331 0.5091 11520TIP3 H191134 9.029 0.351 1.284 0.2115 0.1822 -1.0568 11520TIP3 H291135 8.948 0.300 1.166 -1.5076 0.1386 0.0974 11521TIP3 OH291136 6.789 1.959 12.425 -0.2004 -1.2240 -0.1712 11521TIP3 H191137 6.827 2.025 12.368 0.8959 -1.8013 -0.1358 11521TIP3 H291138 6.720 2.005 12.473 -0.8239 -0.6064 -1.5901 11522TIP3 OH291139 6.793 1.989 2.458 -0.3615 0.3411 0.1615 11522TIP3 H191140 6.838 2.051 2.400 0.8596 -1.0634 -0.4610 11522TIP3 H291141 6.849 1.911 2.458 -2.8990 -1.6375 -0.8881 11523TIP3 OH291142 8.338 6.184 11.708 -0.2921 -0.0624 -0.1751 11523TIP3 H191143 8.391 6.255 11.671 0.2044 0.3759 1.3305 11523TIP3 H291144 8.259 6.227 11.741 0.4415 -0.0154 1.6280 11524TIP3 OH291145 6.022 5.336 9.101 0.0053 0.4986 -0.2455 11524TIP3 H191146 6.101 5.360 9.149 0.3358 -1.4679 0.2710 11524TIP3 H291147 6.050 5.267 9.041 -0.9468 1.1159 -1.4496 11525TIP3 OH291148 8.921 4.610 11.469 0.4072 -0.0993 -0.0547 11525TIP3 H191149 8.839 4.654 11.445 0.3480 0.6064 1.3465 11525TIP3 H291150 8.990 4.669 11.437 0.3281 0.7416 1.2367 11526TIP3 OH291151 3.425 11.100 4.686 0.0099 0.0974 -0.4368 11526TIP3 H191152 3.421 11.133 4.775 -1.0945 0.1277 -0.4763 11526TIP3 H291153 3.341 11.054 4.674 -1.3282 2.7494 -2.4666 11527TIP3 OH291154 4.243 6.504 10.734 -0.0564 0.6273 0.1623 11527TIP3 H191155 4.300 6.488 10.659 -0.0751 0.5795 0.1579 11527TIP3 H291156 4.256 6.596 10.756 -0.7675 0.8903 -0.4942 11528TIP3 OH291157 7.807 8.932 3.474 0.0438 -0.1681 0.6729 11528TIP3 H191158 7.864 8.930 3.397 -0.6610 2.6625 -0.0162 11528TIP3 H291159 7.867 8.931 3.548 1.0589 2.1180 -0.0360 11529TIP3 OH291160 9.697 10.969 11.979 -0.3111 -0.3905 0.0675 11529TIP3 H191161 9.647 11.043 11.944 1.5136 1.1064 0.4830 11529TIP3 H291162 9.724 10.920 11.901 1.1798 1.2307 -0.5006 11530TIP3 OH291163 7.791 5.481 3.848 -0.1327 -0.2773 0.3873 11530TIP3 H191164 7.704 5.452 3.821 0.2757 -1.2711 0.0858 11530TIP3 H291165 7.779 5.515 3.937 -0.8541 -0.2563 0.2864 11531TIP3 OH291166 1.106 4.860 12.300 0.1090 0.8223 0.5263 11531TIP3 H191167 1.053 4.825 12.229 1.8127 0.1814 -0.4707 11531TIP3 H291168 1.176 4.795 12.313 0.1097 1.1501 2.4738 11532TIP3 OH291169 7.695 11.019 10.009 -0.3197 0.5269 -0.1800 11532TIP3 H191170 7.781 10.989 9.978 -0.1825 1.1292 -0.3869 11532TIP3 H291171 7.696 10.998 10.102 -0.5005 -0.7428 -0.4480 11533TIP3 OH291172 4.825 3.271 8.407 0.5888 0.3442 -0.0074 11533TIP3 H191173 4.856 3.182 8.392 1.4288 0.4167 1.1396 11533TIP3 H291174 4.883 3.326 8.355 3.2385 0.5673 2.9058 11534TIP3 OH291175 8.394 3.235 3.305 -0.2963 -0.1060 0.0759 11534TIP3 H191176 8.300 3.228 3.319 -0.4838 1.9731 0.1877 11534TIP3 H291177 8.423 3.145 3.290 -2.0794 -0.9365 1.2953 11535TIP3 OH291178 3.338 11.345 12.133 1.3781 0.0848 0.1395 11535TIP3 H191179 3.278 11.369 12.204 2.5965 2.6422 0.4272 11535TIP3 H291180 3.283 11.298 12.070 -0.4944 0.7134 1.2184 11536TIP3 OH291181 5.786 4.793 8.021 -0.5269 0.3195 -0.3939 11536TIP3 H191182 5.750 4.870 8.066 0.6451 0.2887 0.6444 11536TIP3 H291183 5.830 4.830 7.944 -0.4321 0.6404 -0.1907 11537TIP3 OH291184 3.209 10.178 10.485 -0.2027 -0.2645 -0.1034 11537TIP3 H191185 3.219 10.273 10.487 -1.5134 -0.0635 -1.7125 11537TIP3 H291186 3.274 10.147 10.421 -0.8532 -0.2800 -0.7646 11538TIP3 OH291187 8.175 10.277 2.182 0.3804 -0.1774 0.0834 11538TIP3 H191188 8.228 10.352 2.209 0.8649 -0.6487 0.4887 11538TIP3 H291189 8.100 10.278 2.241 1.4214 -1.1890 1.5025 11539TIP3 OH291190 9.326 10.818 1.032 0.1699 0.4320 -0.1975 11539TIP3 H191191 9.399 10.819 0.971 0.1302 -1.1300 -0.3074 11539TIP3 H291192 9.252 10.853 0.982 1.0497 3.3595 0.3177 11540TIP3 OH291193 0.379 8.715 3.450 1.2054 -0.2212 0.0744 11540TIP3 H191194 0.378 8.744 3.358 2.0695 -0.0844 0.0990 11540TIP3 H291195 0.429 8.783 3.496 1.1711 -0.5232 0.5632 11541TIP3 OH291196 8.027 6.781 8.302 0.7879 0.3933 0.2930 11541TIP3 H191197 8.027 6.699 8.352 -1.7523 1.8824 2.9942 11541TIP3 H291198 8.102 6.830 8.335 1.9670 -0.4896 -0.9215 11542TIP3 OH291199 10.717 8.556 4.102 0.5761 0.4088 0.3345 11542TIP3 H191200 10.627 8.545 4.134 0.7826 0.2952 0.8764 11542TIP3 H291201 10.715 8.519 4.014 0.1172 0.3022 0.3847 11543TIP3 OH291202 3.998 4.191 0.773 -0.5804 0.5300 0.3699 11543TIP3 H191203 4.027 4.105 0.805 0.4578 0.8283 0.2499 11543TIP3 H291204 3.953 4.171 0.691 1.0754 0.2301 -0.5052 11544TIP3 OH291205 3.991 9.156 9.273 0.0952 -0.0725 0.0544 11544TIP3 H191206 4.021 9.227 9.330 -0.7523 0.2245 0.1429 11544TIP3 H291207 3.917 9.117 9.320 0.6306 -1.1143 0.0688 11545TIP3 OH291208 4.929 3.396 10.236 -0.1149 -0.3935 0.3177 11545TIP3 H191209 5.003 3.341 10.260 -1.3303 -2.4878 -0.4289 11545TIP3 H291210 4.857 3.335 10.222 -1.8562 1.4955 0.4209 11546TIP3 OH291211 2.239 7.980 11.350 0.3542 -0.2108 -0.8696 11546TIP3 H191212 2.194 8.009 11.430 1.7176 1.5349 -0.6804 11546TIP3 H291213 2.305 7.918 11.381 0.6836 0.2377 -0.6655 11547TIP3 OH291214 1.849 9.457 3.462 -0.8120 -0.1495 -0.4909 11547TIP3 H191215 1.927 9.404 3.479 -0.7354 -0.1800 -0.9225 11547TIP3 H291216 1.879 9.547 3.470 -0.2883 -0.1059 -2.4186 11548TIP3 OH291217 10.088 7.876 9.444 0.1799 -0.6630 -0.4860 11548TIP3 H191218 10.011 7.863 9.499 0.0821 -0.4290 -0.5651 11548TIP3 H291219 10.137 7.945 9.488 0.9562 -1.6326 0.2122 11549TIP3 OH291220 9.909 3.961 0.507 0.0469 -0.0367 -0.2928 11549TIP3 H191221 9.858 4.020 0.451 -1.5887 -1.4783 -0.4194 11549TIP3 H291222 9.992 4.007 0.521 -1.4123 2.6597 0.3071 11550TIP3 OH291223 8.119 3.894 0.355 -0.0197 -0.1581 -0.6168 11550TIP3 H191224 8.087 3.933 0.273 -0.4574 -0.1615 -0.4469 11550TIP3 H291225 8.189 3.953 0.384 -2.1472 1.8034 0.8250 11551TIP3 OH291226 1.210 0.219 8.680 1.0387 -0.2986 -0.6241 11551TIP3 H191227 1.217 0.303 8.634 -0.1766 -0.8408 -1.8508 11551TIP3 H291228 1.272 0.162 8.635 1.4711 -0.2303 -0.1318 11552TIP3 OH291229 0.636 6.409 0.129 -0.6295 0.2075 -0.0980 11552TIP3 H191230 0.698 6.385 0.198 -1.4592 1.3830 1.1070 11552TIP3 H291231 0.680 6.384 0.047 0.2854 -1.3965 0.8440 11553TIP3 OH291232 8.494 3.719 4.011 -0.2239 -0.2759 -0.3513 11553TIP3 H191233 8.582 3.746 4.037 -1.2602 2.4096 0.7280 11553TIP3 H291234 8.461 3.669 4.085 0.6234 -2.0419 -1.1060 11554TIP3 OH291235 6.060 8.963 10.676 0.0514 -0.1395 0.2433 11554TIP3 H191236 5.966 8.964 10.658 0.0181 -0.9881 0.3161 11554TIP3 H291237 6.088 9.054 10.665 -1.1270 0.5175 2.1038 11555TIP3 OH291238 2.173 1.814 11.587 0.0102 0.3381 -0.2640 11555TIP3 H191239 2.209 1.841 11.502 0.2669 -1.9338 -0.9425 11555TIP3 H291240 2.238 1.843 11.651 -0.9504 3.5731 -0.5616 11556TIP3 OH291241 9.261 2.966 0.803 -0.6275 0.1990 -0.1653 11556TIP3 H191242 9.329 2.908 0.769 -1.1099 0.3412 -1.4075 11556TIP3 H291243 9.179 2.918 0.789 -0.9498 0.8050 -0.4049 11557TIP3 OH291244 4.575 6.480 3.543 0.5010 -1.5541 0.0277 11557TIP3 H191245 4.571 6.548 3.609 0.2154 -0.8331 -0.7205 11557TIP3 H291246 4.564 6.526 3.460 0.1723 -2.5235 -0.4798 11558TIP3 OH291247 4.107 0.351 2.882 -0.1277 -0.4585 0.2968 11558TIP3 H191248 4.184 0.320 2.835 0.4903 0.4361 0.6974 11558TIP3 H291249 4.137 0.363 2.972 -0.8873 -0.6476 0.5846 11559TIP3 OH291250 10.510 11.513 12.692 0.1531 -0.1526 -0.1523 11559TIP3 H191251 10.425 11.534 12.655 0.4971 -0.0950 -0.9294 11559TIP3 H291252 10.498 11.520 12.787 -1.2096 -1.9780 -0.1345 11560TIP3 OH291253 9.465 11.419 8.225 -0.1408 0.5023 -0.0690 11560TIP3 H191254 9.508 11.487 8.172 -1.4303 -0.4168 -2.4768 11560TIP3 H291255 9.377 11.454 8.240 0.1147 0.6072 1.2534 11561TIP3 OH291256 1.385 2.569 12.270 0.4669 -0.4757 0.8082 11561TIP3 H191257 1.385 2.571 12.174 1.4827 -0.0534 0.7980 11561TIP3 H291258 1.296 2.545 12.294 0.5479 -1.9800 -0.2666 11562TIP3 OH291259 5.397 7.662 8.363 0.1505 -0.2383 -0.4655 11562TIP3 H191260 5.436 7.739 8.322 1.6397 -0.6245 0.1473 11562TIP3 H291261 5.362 7.611 8.291 -1.9538 1.5401 -0.8107 11563TIP3 OH291262 6.256 6.966 9.755 -0.1160 -0.0414 0.0456 11563TIP3 H191263 6.173 6.946 9.799 -0.6562 0.2673 -0.8242 11563TIP3 H291264 6.238 7.044 9.703 0.6121 -0.1991 -0.4626 11564TIP3 OH291265 8.403 1.258 11.320 -0.6875 -0.1343 0.1513 11564TIP3 H191266 8.340 1.192 11.347 -2.3448 0.9879 -0.8202 11564TIP3 H291267 8.376 1.282 11.231 -0.0974 1.7995 0.4530 11565TIP3 OH291268 11.199 10.293 12.331 -0.5925 -0.6075 -0.6344 11565TIP3 H191269 11.201 10.205 12.367 -0.3778 -0.3893 -0.1016 11565TIP3 H291270 11.267 10.293 12.264 -2.3900 -1.6373 -2.5573 11566TIP3 OH291271 5.099 3.214 12.925 -0.5884 0.4736 -0.0017 11566TIP3 H191272 5.131 3.173 13.006 -0.3363 0.4468 -0.1145 11566TIP3 H291273 5.117 3.150 12.857 -0.6913 0.5477 -0.0984 11567TIP3 OH291274 7.924 6.286 2.448 -0.3190 0.1524 -0.6629 11567TIP3 H191275 7.917 6.237 2.366 0.1944 -0.3057 -0.4355 11567TIP3 H291276 8.018 6.291 2.466 0.0415 4.4882 -2.6185 11568TIP3 OH291277 0.557 2.895 12.167 0.2350 0.3322 -0.1966 11568TIP3 H191278 0.567 2.841 12.246 0.7370 0.4975 -0.1464 11568TIP3 H291279 0.593 2.980 12.191 -2.6440 1.5059 0.5079 11569TIP3 OH291280 0.143 0.437 1.749 -0.3721 -0.1957 -0.9208 11569TIP3 H191281 0.222 0.400 1.711 -0.1458 -0.7407 0.0460 11569TIP3 H291282 0.124 0.381 1.825 1.0904 2.7377 1.8282 11570TIP3 OH291283 3.848 4.103 0.549 0.2786 -0.5923 0.6593 11570TIP3 H191284 3.819 4.153 0.473 -0.1406 0.8277 1.6998 11570TIP3 H291285 3.768 4.063 0.583 0.3049 -0.4367 0.9045 11571TIP3 OH291286 8.641 9.246 0.517 -0.1306 -0.7557 -0.6493 11571TIP3 H191287 8.565 9.295 0.547 -0.3329 -2.0964 1.1656 11571TIP3 H291288 8.682 9.303 0.451 -1.4891 0.9087 -0.1101 11572TIP3 OH291289 3.854 4.932 2.376 0.5512 0.0266 -0.1015 11572TIP3 H191290 3.949 4.918 2.367 0.7744 1.2791 0.0516 11572TIP3 H291291 3.841 4.942 2.471 0.1431 -0.8470 -0.0554 11573TIP3 OH291292 0.749 1.277 9.307 0.4662 -0.0769 0.7874 11573TIP3 H191293 0.778 1.368 9.310 -0.0342 0.0546 2.0099 11573TIP3 H291294 0.678 1.277 9.243 0.3754 0.4182 0.8814 11574TIP3 OH291295 0.256 7.229 1.234 0.7366 -0.9569 0.6870 11574TIP3 H191296 0.244 7.155 1.174 1.2900 -1.3876 1.0952 11574TIP3 H291297 0.168 7.245 1.269 0.3084 -0.3831 -0.5838 11575TIP3 OH291298 2.900 0.980 9.603 -0.8804 -0.1113 -0.0861 11575TIP3 H191299 2.931 1.062 9.641 1.4424 -0.0127 -1.9226 11575TIP3 H291300 2.941 0.911 9.656 1.5178 0.0242 -1.5881 11576TIP3 OH291301 6.078 3.874 12.646 0.5551 -0.2207 -0.4279 11576TIP3 H191302 5.989 3.909 12.633 1.4145 1.6568 -1.8194 11576TIP3 H291303 6.125 3.946 12.689 1.5984 -0.9270 -0.3667 11577TIP3 OH291304 7.327 8.601 9.855 0.3177 0.0257 0.0493 11577TIP3 H191305 7.283 8.669 9.804 -0.5793 -0.9531 -0.5306 11577TIP3 H291306 7.256 8.541 9.881 1.0863 -0.7086 0.5036 11578TIP3 OH291307 5.140 8.718 2.380 0.1804 0.4489 -0.0890 11578TIP3 H191308 5.189 8.742 2.458 0.3445 -0.5948 0.1422 11578TIP3 H291309 5.206 8.711 2.311 0.3073 -0.5773 0.1342 11579TIP3 OH291310 10.342 7.263 8.109 -0.7219 0.1652 -0.1985 11579TIP3 H191311 10.430 7.301 8.097 -0.5383 0.1604 0.9875 11579TIP3 H291312 10.355 7.195 8.175 -1.9673 1.6151 1.6544 11580TIP3 OH291313 8.484 0.288 1.503 0.3245 -0.3363 0.2168 11580TIP3 H191314 8.509 0.308 1.594 1.3124 0.7574 -0.2625 11580TIP3 H291315 8.396 0.252 1.510 -0.0911 0.8212 1.5343 11581TIP3 OH291316 1.082 11.614 4.108 -0.1528 0.3978 -0.0943 11581TIP3 H191317 1.045 11.538 4.063 2.4509 0.1072 -1.9816 11581TIP3 H291318 1.093 11.585 4.199 -1.4926 -0.5700 -0.2036 11582TIP3 OH291319 5.167 10.554 3.058 -0.2336 -0.4320 0.0795 11582TIP3 H191320 5.142 10.493 2.989 -0.3042 -1.8273 1.2871 11582TIP3 H291321 5.090 10.557 3.116 -0.1524 0.6583 0.1547 11583TIP3 OH291322 5.379 3.153 10.483 -0.6568 -0.4447 0.1104 11583TIP3 H191323 5.429 3.117 10.556 -0.0862 0.3231 0.1117 11583TIP3 H291324 5.419 3.238 10.466 0.4379 -1.3730 -2.3169 11584TIP3 OH291325 4.336 10.053 3.247 0.2885 0.0295 0.6253 11584TIP3 H191326 4.325 10.144 3.275 1.6581 0.4691 -0.1403 11584TIP3 H291327 4.322 10.001 3.325 1.2392 1.0274 1.4899 11585TIP3 OH291328 6.827 4.740 9.943 0.1685 0.3118 -0.3029 11585TIP3 H191329 6.774 4.662 9.958 -1.1560 1.3858 0.8987 11585TIP3 H291330 6.890 4.739 10.015 -1.4253 1.5689 1.2027 11586TIP3 OH291331 6.654 9.010 0.380 0.1576 0.2250 0.9777 11586TIP3 H191332 6.577 8.962 0.351 0.4772 0.7619 -0.8299 11586TIP3 H291333 6.641 9.100 0.350 -0.9804 1.7665 5.2926 11587TIP3 OH291334 8.242 2.986 11.215 -0.7231 -0.2489 -0.3717 11587TIP3 H191335 8.311 3.024 11.161 -1.1372 1.0092 -0.0730 11587TIP3 H291336 8.161 3.021 11.178 -1.0403 0.2724 0.7475 11588TIP3 OH291337 5.722 11.079 12.194 0.4581 -0.1374 -0.6594 11588TIP3 H191338 5.671 11.131 12.131 -0.1186 0.7796 0.5195 11588TIP3 H291339 5.665 11.006 12.217 1.0937 -1.0957 -1.9777 11589TIP3 OH291340 1.133 7.288 2.011 -0.6103 -0.0559 0.1154 11589TIP3 H191341 1.197 7.347 1.973 -1.0654 0.0601 -0.4883 11589TIP3 H291342 1.106 7.331 2.092 -0.3291 0.1605 0.0954 11590TIP3 OH291343 0.996 10.611 9.165 -0.3473 0.0187 0.2069 11590TIP3 H191344 0.994 10.573 9.078 0.1250 -0.1167 0.2535 11590TIP3 H291345 1.040 10.696 9.154 -0.1480 -0.0669 0.3377 11591TIP3 OH291346 6.788 7.316 10.855 -0.7018 -0.0687 0.0707 11591TIP3 H191347 6.704 7.326 10.809 -1.2732 -0.1338 1.0814 11591TIP3 H291348 6.792 7.392 10.913 -1.1267 -1.2262 1.6679 11592TIP3 OH291349 8.177 8.380 3.617 -0.6909 0.0280 0.4921 11592TIP3 H191350 8.147 8.471 3.603 -0.8348 -0.3603 -2.3691 11592TIP3 H291351 8.096 8.331 3.634 -0.9680 0.0527 -0.6380 11593TIP3 OH291352 5.788 2.575 4.018 -0.4509 -0.4596 0.0349 11593TIP3 H191353 5.843 2.653 4.014 2.8097 -2.1169 4.4151 11593TIP3 H291354 5.830 2.512 3.959 0.7245 -0.7907 1.1887 11594TIP3 OH291355 2.121 3.126 0.318 -0.2914 0.5915 0.1649 11594TIP3 H191356 2.099 3.033 0.320 2.6774 -0.2910 -1.5400 11594TIP3 H291357 2.067 3.162 0.248 -0.7851 -0.0493 0.2052 11595TIP3 OH291358 3.187 3.229 0.569 -0.6231 -0.3900 0.7986 11595TIP3 H191359 3.229 3.165 0.627 0.5360 -2.0405 -1.7019 11595TIP3 H291360 3.094 3.221 0.589 -0.2316 -0.1382 3.0761 11596TIP3 OH291361 9.420 7.074 0.079 -0.1623 -0.2311 1.0195 11596TIP3 H191362 9.496 7.119 0.044 -1.4303 0.1635 -1.4421 11596TIP3 H291363 9.448 6.983 0.090 0.4869 -0.2414 -0.5432 11597TIP3 OH291364 1.820 1.742 11.988 0.2645 0.1469 -0.5103 11597TIP3 H191365 1.753 1.796 11.946 -0.2906 -0.8451 -0.9453 11597TIP3 H291366 1.772 1.689 12.051 0.9727 0.9749 0.7669 11598TIP3 OH291367 6.487 6.859 3.081 0.1738 0.2191 0.2154 11598TIP3 H191368 6.548 6.894 3.145 -0.9978 0.8161 1.0481 11598TIP3 H291369 6.469 6.933 3.022 -0.1008 0.1825 0.2527 11599TIP3 OH291370 2.170 11.731 9.448 -0.1437 -0.4651 -0.4022 11599TIP3 H191371 2.159 11.722 9.543 -0.0769 1.1119 -0.2138 11599TIP3 H291372 2.239 11.669 9.426 -0.7250 -1.4494 0.4303 11600TIP3 OH291373 6.101 1.948 11.928 -0.2246 -0.4160 0.2739 11600TIP3 H191374 6.163 2.017 11.904 0.1546 -0.0748 2.1451 11600TIP3 H291375 6.015 1.988 11.914 -0.0097 0.5631 1.6306 11601TIP3 OH291376 2.531 11.814 9.302 -0.3122 0.9567 -0.4388 11601TIP3 H191377 2.495 11.738 9.256 0.0141 1.9049 -2.3229 11601TIP3 H291378 2.626 11.800 9.302 -0.3803 -0.7495 3.1326 11602TIP3 OH291379 3.737 9.272 10.659 0.0910 0.4558 0.0533 11602TIP3 H191380 3.647 9.303 10.654 0.2605 1.0955 0.7060 11602TIP3 H291381 3.790 9.352 10.665 0.5573 0.0761 1.5481 11603TIP3 OH291382 1.558 3.802 9.294 0.1840 0.4025 0.6765 11603TIP3 H191383 1.543 3.753 9.375 1.9481 -0.8160 0.3264 11603TIP3 H291384 1.582 3.735 9.229 1.8486 1.6078 -0.0458 11604TIP3 OH291385 11.802 5.848 12.170 -0.1970 -0.2466 -0.7584 11604TIP3 H191386 11.762 5.894 12.096 -0.9245 0.2558 -0.0681 11604TIP3 H291387 11.833 5.918 12.227 -0.2960 -0.6228 -0.2381 11605TIP3 OH291388 0.152 9.351 1.057 0.3957 -0.0646 -0.0322 11605TIP3 H191389 0.241 9.385 1.051 0.2627 0.2017 -0.5612 11605TIP3 H291390 0.158 9.277 1.118 1.4906 -1.6380 -1.9081 11606TIP3 OH291391 0.372 2.815 10.970 0.6786 -0.8326 -0.1464 11606TIP3 H191392 0.456 2.846 11.006 -0.1392 0.5971 0.6162 11606TIP3 H291393 0.357 2.731 11.013 0.8750 -0.2586 1.1135 11607TIP3 OH291394 3.432 10.967 9.636 -0.1011 0.0784 -0.5765 11607TIP3 H191395 3.466 10.960 9.726 1.2908 2.7826 -0.7768 11607TIP3 H291396 3.472 10.893 9.589 0.6615 -0.3011 0.6122 11608TIP3 OH291397 2.066 5.141 0.491 -0.4014 0.2582 -0.2907 11608TIP3 H191398 2.000 5.074 0.474 -0.3549 0.2693 -0.5231 11608TIP3 H291399 2.149 5.093 0.488 -0.3767 0.3034 -0.3347 11609TIP3 OH291400 1.048 5.353 11.261 0.0368 -0.4202 -0.3581 11609TIP3 H191401 0.957 5.382 11.256 0.7941 2.0331 -1.5041 11609TIP3 H291402 1.085 5.403 11.335 0.6415 -0.8322 -0.3714 11610TIP3 OH291403 4.167 5.359 3.384 0.4925 0.3900 -0.2005 11610TIP3 H191404 4.166 5.319 3.471 0.0847 -2.3254 -1.3548 11610TIP3 H291405 4.260 5.370 3.364 0.7260 -1.6771 -0.5019 11611TIP3 OH291406 4.436 11.647 3.347 0.9610 0.0043 -0.2098 11611TIP3 H191407 4.423 11.679 3.258 0.2849 0.6411 0.1029 11611TIP3 H291408 4.483 11.717 3.391 -0.4984 0.6098 0.4724 11612TIP3 OH291409 4.940 5.320 3.164 -0.4335 -0.2975 -0.2116 11612TIP3 H191410 5.008 5.341 3.100 -0.2068 -2.5702 -0.7944 11612TIP3 H291411 4.859 5.349 3.123 -0.1877 -0.9049 -1.1493 11613TIP3 OH291412 3.890 11.120 9.116 -0.5383 -0.5478 0.0234 11613TIP3 H191413 3.844 11.202 9.097 1.2684 0.9060 1.4610 11613TIP3 H291414 3.949 11.108 9.042 -0.3806 -0.1986 0.0900 11614TIP3 OH291415 0.256 1.265 4.173 -0.1742 0.3398 0.0123 11614TIP3 H191416 0.321 1.329 4.201 0.1846 -0.2649 0.5741 11614TIP3 H291417 0.305 1.200 4.123 -0.3818 0.0354 0.1930 11615TIP3 OH291418 10.529 3.246 3.300 0.1145 0.0493 -0.0556 11615TIP3 H191419 10.461 3.200 3.350 -0.0432 -0.4913 -0.7498 11615TIP3 H291420 10.539 3.195 3.220 1.8387 -0.2853 0.3283 11616TIP3 OH291421 9.835 11.533 11.353 -0.0930 -0.6787 -0.0088 11616TIP3 H191422 9.897 11.477 11.401 -0.9696 -1.4290 0.2717 11616TIP3 H291423 9.889 11.576 11.287 1.7056 2.2630 3.0178 11617TIP3 OH291424 8.271 3.752 8.687 -0.4076 -0.3884 0.2486 11617TIP3 H191425 8.299 3.720 8.602 -1.9877 -1.4303 0.0734 11617TIP3 H291426 8.221 3.831 8.668 -2.5526 -1.7350 -0.0745 11618TIP3 OH291427 5.407 10.944 1.249 -0.2354 0.5210 0.1586 11618TIP3 H191428 5.476 10.909 1.305 0.7879 0.3629 -1.1557 11618TIP3 H291429 5.341 10.875 1.244 0.5833 -0.2263 -0.3889 11619TIP3 OH291430 0.186 7.086 11.409 -0.7121 0.2016 0.2678 11619TIP3 H191431 0.224 7.008 11.369 -1.1925 0.5465 -0.9075 11619TIP3 H291432 0.250 7.155 11.393 -0.8619 0.3178 0.1607 11620TIP3 OH291433 7.002 8.964 1.207 0.7014 0.7582 0.2277 11620TIP3 H191434 6.969 8.912 1.281 -1.9710 0.3753 -1.1252 11620TIP3 H291435 7.068 8.908 1.166 -2.0844 -1.7410 -1.1897 11621TIP3 OH291436 0.267 9.101 9.704 0.1420 0.2126 -0.2295 11621TIP3 H191437 0.348 9.129 9.661 -0.0679 -0.6329 -1.2207 11621TIP3 H291438 0.284 9.113 9.797 1.7280 -0.7356 -0.3537 11622TIP3 OH291439 5.381 4.713 2.087 -0.0572 0.5440 -0.1308 11622TIP3 H191440 5.379 4.754 2.000 -0.6874 1.7923 0.4444 11622TIP3 H291441 5.312 4.647 2.084 0.7728 -0.3345 -0.9732 11623TIP3 OH291442 8.899 6.385 1.356 -0.3552 -0.6650 0.8913 11623TIP3 H191443 8.846 6.434 1.419 0.1490 1.3530 -0.1424 11623TIP3 H291444 8.861 6.407 1.271 0.4112 -1.4170 0.3348 11624TIP3 OH291445 2.473 7.692 2.257 0.6805 0.4134 0.0645 11624TIP3 H191446 2.463 7.781 2.290 2.0379 0.9212 -0.8083 11624TIP3 H291447 2.495 7.640 2.335 -0.3972 0.7710 0.6220 11625TIP3 OH291448 10.332 1.926 1.320 0.4023 -0.0146 0.0663 11625TIP3 H191449 10.287 1.901 1.400 0.3903 1.8800 0.7086 11625TIP3 H291450 10.355 1.843 1.278 -3.8197 -1.1980 -0.4336 11626TIP3 OH291451 4.349 5.620 12.317 -0.5598 0.1561 -0.0529 11626TIP3 H191452 4.355 5.701 12.266 0.1321 0.3021 0.2478 11626TIP3 H291453 4.257 5.613 12.340 -0.2577 2.3496 2.3202 11627TIP3 OH291454 5.667 5.873 9.628 0.1432 0.0053 -0.3300 11627TIP3 H191455 5.698 5.950 9.580 -0.2755 -0.1305 -0.8296 11627TIP3 H291456 5.692 5.889 9.719 -0.9024 1.2520 -0.2362 11628TIP3 OH291457 6.795 3.240 10.068 0.0908 0.5136 -0.3207 11628TIP3 H191458 6.714 3.277 10.034 -0.3986 0.5570 0.8529 11628TIP3 H291459 6.796 3.150 10.036 -0.2404 0.6195 -0.6346 11629TIP3 OH291460 6.328 0.443 12.128 0.0036 -0.1366 0.5976 11629TIP3 H191461 6.337 0.388 12.050 3.2332 0.6512 0.3038 11629TIP3 H291462 6.413 0.486 12.138 -1.9024 3.9107 1.5178 11630TIP3 OH291463 2.717 11.064 3.054 0.3158 0.4122 0.5026 11630TIP3 H191464 2.748 10.998 2.993 0.5003 2.1265 -1.3827 11630TIP3 H291465 2.786 11.131 3.054 -0.1791 0.9543 1.7737 11631TIP3 OH291466 1.889 4.823 4.001 -0.3502 -0.3433 0.2543 11631TIP3 H191467 1.913 4.744 4.050 -0.0177 0.6552 1.7719 11631TIP3 H291468 1.798 4.809 3.975 -0.3884 -1.0957 0.7625 11632TIP3 OH291469 3.828 8.481 3.827 -0.4016 -0.0024 0.1561 11632TIP3 H191470 3.847 8.415 3.894 -1.1593 0.4149 0.7918 11632TIP3 H291471 3.786 8.552 3.874 0.8602 1.1882 -0.4263 11633TIP3 OH291472 0.235 9.147 10.519 0.2446 -0.1341 0.2180 11633TIP3 H191473 0.196 9.196 10.591 0.7048 1.5968 -0.6484 11633TIP3 H291474 0.302 9.093 10.560 -1.1305 -1.0424 1.3647 11634TIP3 OH291475 7.517 6.895 4.179 0.2084 0.1657 0.5259 11634TIP3 H191476 7.503 6.982 4.141 1.1396 0.4370 0.7713 11634TIP3 H291477 7.438 6.846 4.157 -0.9257 1.4693 1.5327 11635TIP3 OH291478 4.713 1.153 11.736 -0.2066 0.1286 0.2600 11635TIP3 H191479 4.767 1.090 11.689 -0.5298 -0.2645 0.4057 11635TIP3 H291480 4.639 1.171 11.677 -0.1427 0.3317 0.2412 11636TIP3 OH291481 1.218 9.170 0.634 -0.4229 -0.2042 -0.1454 11636TIP3 H191482 1.185 9.165 0.544 -1.0427 -1.2419 0.1255 11636TIP3 H291483 1.140 9.193 0.685 -0.0167 0.6468 0.1014 11637TIP3 OH291484 1.666 3.984 0.288 -0.8113 0.0617 0.3907 11637TIP3 H191485 1.754 3.954 0.312 -0.5853 0.4408 0.0489 11637TIP3 H291486 1.639 3.924 0.219 -1.4560 -1.0212 1.5429 11638TIP3 OH291487 5.886 3.570 12.180 -0.0792 0.3019 0.5569 11638TIP3 H191488 5.944 3.597 12.250 -0.2308 1.5308 0.2257 11638TIP3 H291489 5.870 3.649 12.129 -0.3859 -0.4511 -0.5665 11639TIP3 OH291490 8.749 0.540 1.184 0.4168 -0.6363 0.4425 11639TIP3 H191491 8.779 0.617 1.136 0.0096 0.0531 1.2545 11639TIP3 H291492 8.825 0.482 1.187 0.8651 -0.0678 0.1982 11640TIP3 OH291493 5.851 1.630 3.092 -0.2961 0.8191 0.1325 11640TIP3 H191494 5.883 1.553 3.045 -1.2117 -0.0525 0.8914 11640TIP3 H291495 5.926 1.690 3.094 1.2298 -0.9905 1.5433 11641TIP3 OH291496 0.326 0.233 2.488 0.8454 -0.1589 0.4053 11641TIP3 H191497 0.240 0.199 2.512 0.5028 -0.3894 -1.0337 11641TIP3 H291498 0.367 0.162 2.439 1.5805 0.1959 0.4983 11642TIP3 OH291499 0.419 8.563 12.359 -0.6989 -0.4174 -0.4890 11642TIP3 H191500 0.386 8.556 12.270 1.0889 -1.8813 -1.1013 11642TIP3 H291501 0.510 8.532 12.354 -0.2293 0.4054 1.6592 11643TIP3 OH291502 7.566 10.036 2.724 0.2427 -0.9748 -0.3542 11643TIP3 H191503 7.502 10.106 2.740 0.6447 -0.8425 0.8378 11643TIP3 H291504 7.624 10.071 2.656 2.1261 1.1059 2.1012 11644TIP3 OH291505 10.411 9.160 12.279 -0.3150 -0.0280 -0.7627 11644TIP3 H191506 10.489 9.215 12.278 -0.8949 0.8204 -0.8032 11644TIP3 H291507 10.365 9.181 12.198 -0.5120 -0.6313 -0.8143 11645TIP3 OH291508 5.071 1.154 2.933 0.0570 -0.2519 -0.2298 11645TIP3 H191509 4.981 1.173 2.910 -0.0001 -1.0129 -0.6697 11645TIP3 H291510 5.096 1.081 2.877 0.8674 -0.2168 0.0598 11646TIP3 OH291511 11.365 3.961 3.741 -0.5956 0.3784 -0.2871 11646TIP3 H191512 11.390 4.048 3.773 -0.8432 0.4070 -0.1705 11646TIP3 H291513 11.440 3.932 3.690 1.5120 -1.2417 3.3179 11647TIP3 OH291514 5.075 9.666 1.264 -0.0031 0.1768 0.0271 11647TIP3 H191515 5.016 9.650 1.337 -0.6418 -1.0974 -0.7376 11647TIP3 H291516 5.062 9.591 1.205 3.1033 -0.7259 0.3011 11648TIP3 OH291517 6.187 4.415 2.773 -0.0003 0.6089 0.5834 11648TIP3 H191518 6.281 4.401 2.768 -0.1778 -1.1864 1.5229 11648TIP3 H291519 6.178 4.506 2.803 1.3327 1.5737 -1.7215 11649TIP3 OH291520 11.917 6.723 1.153 0.0458 0.4851 0.1959 11649TIP3 H191521 11.832 6.692 1.187 0.5022 0.2176 1.1487 11649TIP3 H291522 11.959 6.644 1.119 0.3094 0.4404 0.6192 11650TIP3 OH291523 6.842 8.018 1.700 0.5187 -0.2827 -0.3085 11650TIP3 H191524 6.814 8.105 1.671 0.8919 0.0989 0.4350 11650TIP3 H291525 6.875 8.033 1.789 1.9058 -0.9481 -0.6962 11651TIP3 OH291526 3.270 9.205 10.168 -0.1080 0.6029 0.6490 11651TIP3 H191527 3.210 9.240 10.102 -0.0728 0.2236 0.4169 11651TIP3 H291528 3.265 9.110 10.159 -0.1999 0.5415 1.2830 11652TIP3 OH291529 7.003 1.586 12.735 -1.1673 -0.2700 0.0956 11652TIP3 H191530 7.095 1.612 12.736 -1.0868 -0.3859 2.9400 11652TIP3 H291531 6.979 1.587 12.642 1.9221 -1.1157 -0.8307 11653TIP3 OH291532 6.415 5.301 11.076 -0.0549 0.6497 0.0854 11653TIP3 H191533 6.347 5.234 11.084 0.1211 0.3965 -0.4991 11653TIP3 H291534 6.368 5.380 11.048 -0.4420 1.1159 1.8700 11654TIP3 OH291535 10.028 9.697 0.394 0.2894 0.0976 0.4831 11654TIP3 H191536 10.093 9.765 0.413 -0.2165 0.7734 -0.1714 11654TIP3 H291537 9.966 9.703 0.467 1.0599 -0.7058 1.2343 11655TIP3 OH291538 10.039 1.931 3.642 -0.2063 0.4737 -0.0626 11655TIP3 H191539 9.981 1.863 3.676 -1.0653 0.1548 -2.0485 11655TIP3 H291540 10.089 1.959 3.718 -1.4342 -0.7722 1.2756 11656TIP3 OH291541 11.253 3.923 0.510 0.2383 -0.1066 -0.0614 11656TIP3 H191542 11.302 3.905 0.590 -0.7152 -2.6040 0.0534 11656TIP3 H291543 11.317 3.912 0.440 0.6043 -0.0003 0.2524 11657TIP3 OH291544 7.325 10.366 12.430 0.1755 -0.0107 -0.0612 11657TIP3 H191545 7.403 10.324 12.392 0.5406 0.2809 0.3599 11657TIP3 H291546 7.318 10.449 12.383 -0.0720 -0.1743 -0.3208 11658TIP3 OH291547 7.819 3.841 10.851 0.6391 0.6226 0.0217 11658TIP3 H191548 7.748 3.851 10.914 0.0967 1.6717 -0.7285 11658TIP3 H291549 7.879 3.780 10.893 -0.7323 -0.3531 0.6334 11659TIP3 OH291550 11.512 9.255 12.073 0.6905 -0.4291 0.0323 11659TIP3 H191551 11.420 9.230 12.078 0.9021 -1.0253 1.5190 11659TIP3 H291552 11.520 9.301 11.990 -1.3678 1.3291 0.7122 11660TIP3 OH291553 5.045 9.496 0.180 0.6970 -0.1629 0.1564 11660TIP3 H191554 4.993 9.493 0.100 -0.5743 -2.8968 0.9641 11660TIP3 H291555 5.123 9.445 0.159 0.1067 -1.3484 0.7869 11661TIP3 OH291556 0.292 1.209 9.576 -0.0682 -0.2638 0.1394 11661TIP3 H191557 0.339 1.287 9.547 1.4286 -1.2423 -0.2191 11661TIP3 H291558 0.199 1.232 9.570 0.3336 1.2639 -0.5502 11662TIP3 OH291559 10.533 9.933 0.743 0.1904 0.2294 -0.4554 11662TIP3 H191560 10.593 9.892 0.805 -0.1011 0.0395 -0.2969 11662TIP3 H291561 10.507 10.015 0.785 1.0321 0.7468 -0.9193 11663TIP3 OH291562 3.877 11.750 3.794 -0.1264 -0.2739 -0.0884 11663TIP3 H191563 3.950 11.776 3.850 -0.7086 1.0954 0.0806 11663TIP3 H291564 3.850 11.831 3.751 -2.4234 -0.4365 0.9015 11664TIP3 OH291565 6.039 5.120 2.127 -0.0518 0.2082 -0.0293 11664TIP3 H191566 6.013 5.052 2.065 -2.6695 0.9500 0.1103 11664TIP3 H291567 6.087 5.184 2.074 -1.8891 0.6306 -1.2902 11665TIP3 OH291568 9.356 2.036 3.940 0.2618 -0.4934 -0.2822 11665TIP3 H191569 9.331 2.111 3.886 1.1765 0.9708 1.2147 11665TIP3 H291570 9.293 1.967 3.917 -0.5880 0.7114 -1.7305 11666TIP3 OH291571 5.124 0.702 1.059 -0.1093 0.1602 0.4375 11666TIP3 H191572 5.112 0.688 0.965 1.6501 -0.1026 0.2216 11666TIP3 H291573 5.167 0.787 1.065 -2.4501 1.4070 1.2106 11667TIP3 OH291574 0.865 5.689 0.602 -0.0065 0.8169 -0.0274 11667TIP3 H191575 0.924 5.689 0.527 0.4732 -0.1234 0.3377 11667TIP3 H291576 0.777 5.685 0.563 0.2657 -1.7242 -0.5808 11668TIP3 OH291577 8.534 9.444 9.502 -0.1034 -0.1071 0.2794 11668TIP3 H191578 8.531 9.540 9.508 -2.0942 -0.2038 2.3130 11668TIP3 H291579 8.526 9.425 9.409 -1.3480 1.7296 -0.0460 11669TIP3 OH291580 2.613 2.103 3.865 0.1975 -0.6198 -0.5948 11669TIP3 H191581 2.543 2.081 3.927 -0.0725 0.6187 -0.4279 11669TIP3 H291582 2.676 2.154 3.917 1.3031 -1.8217 -0.7133 11670TIP3 OH291583 10.363 6.653 4.752 0.2445 0.3667 -0.0524 11670TIP3 H191584 10.309 6.594 4.700 -0.3395 -1.2094 2.2059 11670TIP3 H291585 10.453 6.621 4.739 0.0753 -0.1793 0.1145 11671TIP3 OH291586 8.391 10.834 4.008 0.8066 0.2357 -0.1575 11671TIP3 H191587 8.353 10.842 4.096 0.2131 -1.9996 -0.1629 11671TIP3 H291588 8.429 10.921 3.991 1.7357 0.5063 2.6581 11672TIP3 OH291589 5.693 3.419 2.929 0.1604 0.9872 0.0424 11672TIP3 H191590 5.774 3.369 2.934 -0.1880 0.5258 1.6700 11672TIP3 H291591 5.690 3.451 2.839 1.1017 -0.7329 -0.6454 11673TIP3 OH291592 9.484 9.110 1.987 0.2757 -0.1740 0.7578 11673TIP3 H191593 9.547 9.113 1.915 -0.1318 0.1718 0.4137 11673TIP3 H291594 9.538 9.092 2.065 0.5567 -1.9614 0.1904 11674TIP3 OH291595 8.214 5.531 1.590 0.7257 -0.8465 -0.3066 11674TIP3 H191596 8.273 5.586 1.641 0.7676 -0.9590 -0.2332 11674TIP3 H291597 8.162 5.484 1.656 0.9099 -1.1341 -0.3650 11675TIP3 OH291598 11.632 8.850 9.069 0.4758 -0.8428 0.1389 11675TIP3 H191599 11.620 8.831 9.162 -0.8649 2.9104 0.8980 11675TIP3 H291600 11.715 8.897 9.064 0.3142 -0.6159 -0.4788 11676TIP3 OH291601 6.164 0.586 2.275 0.3258 -0.9712 -0.2675 11676TIP3 H191602 6.249 0.631 2.282 -0.3703 0.6834 -1.6462 11676TIP3 H291603 6.144 0.559 2.364 1.2825 0.6097 0.4809 11677TIP3 OH291604 7.691 2.314 1.239 0.0376 -0.2997 -0.2064 11677TIP3 H191605 7.618 2.377 1.238 1.6988 1.8094 -2.8495 11677TIP3 H291606 7.670 2.254 1.168 -0.3179 -1.2651 0.6964 11678TIP3 OH291607 7.854 5.617 3.620 0.3908 0.1563 -0.5331 11678TIP3 H191608 7.843 5.557 3.694 -1.1765 0.2496 -0.6462 11678TIP3 H291609 7.947 5.610 3.597 0.9724 0.3096 1.5700 11679TIP3 OH291610 1.686 1.797 11.243 -0.5397 0.0079 0.1925 11679TIP3 H191611 1.709 1.717 11.195 0.3254 0.4646 -0.1827 11679TIP3 H291612 1.770 1.836 11.266 -0.9249 -0.2124 2.1671 11680TIP3 OH291613 8.644 0.429 9.231 -0.5876 -0.1679 -0.5167 11680TIP3 H191614 8.726 0.381 9.239 0.2084 1.3067 1.0538 11680TIP3 H291615 8.654 0.481 9.151 -0.7865 -1.3538 -1.3337 11681TIP3 OH291616 5.522 2.185 1.053 -0.7726 0.2284 -0.2452 11681TIP3 H191617 5.497 2.177 1.146 1.7005 1.6075 0.6266 11681TIP3 H291618 5.488 2.270 1.027 -0.6444 0.2520 -0.3320 11682TIP3 OH291619 9.240 7.378 9.399 0.6638 -0.4310 -0.0797 11682TIP3 H191620 9.318 7.324 9.410 -0.2633 -2.0595 -1.0517 11682TIP3 H291621 9.242 7.407 9.308 0.3530 -0.1400 0.0026 11683TIP3 OH291622 2.886 4.065 9.039 -0.1098 0.0991 -0.6146 11683TIP3 H191623 2.946 4.090 9.109 -0.9830 0.9743 -0.1596 11683TIP3 H291624 2.943 4.032 8.969 0.9439 1.4165 -0.4056 11684TIP3 OH291625 8.622 0.176 8.537 -0.2019 -0.3034 -0.1638 11684TIP3 H191626 8.531 0.151 8.553 0.1223 -3.3808 -2.1030 11684TIP3 H291627 8.617 0.252 8.479 -1.4309 1.0908 1.6777 11685TIP3 OH291628 5.317 9.524 11.871 -0.3893 -0.1041 0.2362 11685TIP3 H191629 5.365 9.441 11.876 0.1286 0.2653 1.8591 11685TIP3 H291630 5.384 9.591 11.885 -0.9590 0.5615 -0.1632 11686TIP3 OH291631 11.681 9.127 1.381 -0.0185 0.3024 0.3145 11686TIP3 H191632 11.751 9.065 1.403 -0.5814 0.3972 2.6375 11686TIP3 H291633 11.684 9.193 1.451 -1.1424 1.4225 -0.6474 11687TIP3 OH291634 4.535 3.464 1.726 0.1030 0.6995 -0.1601 11687TIP3 H191635 4.606 3.419 1.679 -1.4478 0.4705 -2.4908 11687TIP3 H291636 4.518 3.543 1.674 -1.7338 0.4122 -0.0719 11688TIP3 OH291637 7.316 4.050 0.082 -0.2599 -0.0509 0.1595 11688TIP3 H191638 7.271 4.042 0.166 -2.6795 2.4295 -0.7363 11688TIP3 H291639 7.266 3.995 0.023 -0.1318 0.1824 -0.1683 11689TIP3 OH291640 8.165 7.110 1.115 0.3939 -0.1127 0.4337 11689TIP3 H191641 8.165 7.115 1.020 -1.0132 -1.2406 0.3409 11689TIP3 H291642 8.255 7.089 1.138 1.2482 2.2369 -0.4732 11690TIP3 OH291643 2.459 2.396 4.189 0.0104 -0.6179 -0.5079 11690TIP3 H191644 2.519 2.321 4.192 -0.9630 -1.4687 3.4099 11690TIP3 H291645 2.471 2.440 4.273 -0.3753 2.9905 -2.1534 11691TIP3 OH291646 11.818 6.314 8.902 0.2873 0.1082 0.4053 11691TIP3 H191647 11.868 6.233 8.892 0.8439 0.5955 -1.1259 11691TIP3 H291648 11.760 6.298 8.976 -0.4462 -2.1195 -0.5654 11692TIP3 OH291649 9.296 9.620 11.831 -0.1035 -0.2702 -0.1362 11692TIP3 H191650 9.227 9.642 11.768 0.6883 -0.0890 -0.9688 11692TIP3 H291651 9.325 9.704 11.865 -0.2748 -0.3440 0.1898 11693TIP3 OH291652 1.517 2.618 0.243 -0.0889 -0.0475 -0.0930 11693TIP3 H191653 1.499 2.661 0.327 -1.3273 -1.0435 0.1744 11693TIP3 H291654 1.443 2.559 0.230 1.7572 -2.4928 -0.1980 11694TIP3 OH291655 11.880 4.159 2.899 -0.6816 -0.3602 0.0184 11694TIP3 H191656 11.927 4.220 2.842 -1.2548 -0.6385 -0.7558 11694TIP3 H291657 11.787 4.175 2.881 -0.8579 -0.8102 0.4960 11695TIP3 OH291658 2.373 4.139 11.192 0.8059 0.2153 -0.5736 11695TIP3 H191659 2.318 4.174 11.122 1.5132 -0.6732 -1.6200 11695TIP3 H291660 2.381 4.046 11.170 1.2291 -0.0269 0.5794 11696TIP3 OH291661 11.082 3.554 4.528 -0.2158 0.3725 -0.3866 11696TIP3 H191662 11.039 3.582 4.447 0.6183 -0.5225 -1.1571 11696TIP3 H291663 11.124 3.633 4.561 0.9027 0.3838 -1.7725 11697TIP3 OH291664 7.322 9.816 11.206 -0.5426 -0.0943 -0.0144 11697TIP3 H191665 7.248 9.793 11.262 0.1378 -1.4129 0.4008 11697TIP3 H291666 7.373 9.735 11.200 0.6068 0.6481 -0.6907 11698TIP3 OH291667 10.883 8.342 11.730 -0.0666 0.3089 0.1019 11698TIP3 H191668 10.975 8.317 11.736 -0.4803 -1.0733 1.4038 11698TIP3 H291669 10.845 8.280 11.668 -0.1757 0.6709 -0.1905 11699TIP3 OH291670 1.864 8.148 7.797 -0.0069 -0.2559 0.5433 11699TIP3 H191671 1.841 8.081 7.732 1.0569 -0.9836 0.9001 11699TIP3 H291672 1.868 8.101 7.880 1.5543 0.0569 0.6768 11700TIP3 OH291673 1.516 8.395 9.165 0.0409 -0.4984 0.2293 11700TIP3 H191674 1.434 8.359 9.198 -0.0003 1.1930 2.1407 11700TIP3 H291675 1.581 8.328 9.187 -0.4441 -0.6992 1.1234 11701TIP3 OH291676 0.148 4.472 10.301 -0.1875 0.3846 -0.5241 11701TIP3 H191677 0.179 4.414 10.232 -0.1817 -0.2755 0.0246 11701TIP3 H291678 0.105 4.544 10.255 1.4052 0.8943 -1.2768 11702TIP3 OH291679 4.786 8.378 2.879 -0.4347 0.0667 -0.1972 11702TIP3 H191680 4.726 8.304 2.884 1.7820 -1.7877 0.6085 11702TIP3 H291681 4.776 8.410 2.789 0.7111 -3.2076 -1.6450 11703TIP3 OH291682 9.795 7.602 12.202 -0.3857 -0.2914 0.3516 11703TIP3 H191683 9.835 7.520 12.174 -1.1599 -0.8542 0.8647 11703TIP3 H291684 9.841 7.625 12.283 -1.4724 -1.2486 1.2652 11704TIP3 OH291685 1.493 2.258 9.274 0.3877 0.1105 -0.0085 11704TIP3 H191686 1.424 2.317 9.242 -0.7937 -1.1638 0.0957 11704TIP3 H291687 1.516 2.204 9.198 0.3369 -0.3386 0.2933 11705TIP3 OH291688 3.214 9.476 1.665 -0.1675 -0.0700 -0.3090 11705TIP3 H191689 3.201 9.382 1.650 -1.7270 0.5929 -4.6641 11705TIP3 H291690 3.308 9.489 1.652 -0.2022 -0.8555 -1.5567 11706TIP3 OH291691 0.794 10.201 10.527 0.0952 0.0366 -0.4195 11706TIP3 H191692 0.794 10.231 10.436 0.7693 -0.1043 -0.4715 11706TIP3 H291693 0.765 10.277 10.577 1.8691 0.8406 -0.5406 11707TIP3 OH291694 0.466 11.647 10.027 -0.1660 -0.1754 -0.3668 11707TIP3 H191695 0.521 11.720 9.997 0.3578 -0.0862 0.7710 11707TIP3 H291696 0.417 11.682 10.101 0.9466 -1.2836 0.9426 11708TIP3 OH291697 8.764 2.063 9.022 0.0081 0.0847 -0.2183 11708TIP3 H191698 8.793 2.034 9.108 1.0983 2.1567 0.1858 11708TIP3 H291699 8.845 2.088 8.976 -0.6969 0.6633 -1.1926 11709TIP3 OH291700 6.996 3.824 11.551 0.2988 -0.1615 0.2306 11709TIP3 H191701 6.905 3.792 11.552 -0.0130 0.7164 1.1123 11709TIP3 H291702 6.988 3.918 11.540 1.1934 -0.2742 -1.7489 11710TIP3 OH291703 9.463 10.549 11.148 0.0550 -0.6993 0.1015 11710TIP3 H191704 9.397 10.481 11.161 0.0696 -0.4500 1.6566 11710TIP3 H291705 9.531 10.507 11.095 -0.8895 -1.2455 -0.7017 11711TIP3 OH291706 4.737 8.702 2.313 -0.0198 -0.4188 0.0596 11711TIP3 H191707 4.679 8.705 2.389 1.2202 -1.0948 1.0822 11711TIP3 H291708 4.804 8.637 2.337 1.4042 0.6406 -0.8610 11712TIP3 OH291709 4.575 1.931 2.689 -0.1130 -0.3874 0.1160 11712TIP3 H191710 4.633 2.005 2.709 -2.4703 2.1252 -1.5716 11712TIP3 H291711 4.624 1.880 2.624 0.6259 1.1108 -0.5529 11713TIP3 OH291712 1.971 11.127 11.633 0.5167 0.0267 0.4534 11713TIP3 H191713 2.044 11.122 11.695 0.8637 2.4786 0.3364 11713TIP3 H291714 1.997 11.070 11.561 1.6660 -0.2354 1.0452 11714TIP3 OH291715 4.203 8.758 1.052 0.0175 -0.1107 0.5987 11714TIP3 H191716 4.113 8.786 1.067 -0.1764 0.6422 -1.6868 11714TIP3 H291717 4.241 8.754 1.140 -2.7293 -2.3606 1.8270 11715TIP3 OH291718 3.362 1.699 12.741 -0.0521 0.4652 0.8144 11715TIP3 H191719 3.452 1.718 12.769 0.0325 0.5936 0.4576 11715TIP3 H291720 3.354 1.604 12.752 0.9865 0.0144 -1.5384 11716TIP3 OH291721 10.675 6.540 10.898 -0.3415 -0.1856 -0.2298 11716TIP3 H191722 10.607 6.606 10.909 -0.3054 -0.2160 0.1885 11716TIP3 H291723 10.692 6.507 10.987 0.1674 -0.2259 -0.3373 11717TIP3 OH291724 5.964 8.875 11.608 0.2195 -0.1347 0.2612 11717TIP3 H191725 6.007 8.906 11.529 1.4173 1.4876 1.4598 11717TIP3 H291726 5.879 8.918 11.609 -0.1830 -0.8785 -0.5567 11718TIP3 OH291727 11.696 9.233 1.885 -0.0809 0.3679 0.1718 11718TIP3 H191728 11.641 9.166 1.925 0.2201 0.9509 1.6196 11718TIP3 H291729 11.760 9.184 1.833 -1.2508 -0.3528 -0.6319 11719TIP3 OH291730 2.932 6.603 9.956 0.6684 0.1505 0.0744 11719TIP3 H191731 2.935 6.507 9.956 0.3590 0.1379 0.1166 11719TIP3 H291732 2.838 6.623 9.962 0.6345 0.4495 -1.2172 11720TIP3 OH291733 10.370 8.603 0.552 -0.0357 0.1051 0.3904 11720TIP3 H191734 10.344 8.558 0.472 1.5463 0.9386 -0.6289 11720TIP3 H291735 10.451 8.560 0.579 -0.0898 0.4114 1.0761 11721TIP3 OH291736 6.032 5.805 10.198 0.3965 -0.5728 -0.3046 11721TIP3 H191737 6.033 5.883 10.254 -1.4114 -1.1389 0.6080 11721TIP3 H291738 6.091 5.744 10.240 -1.4305 -1.2356 1.4592 11722TIP3 OH291739 0.274 4.689 0.220 0.3859 0.5234 0.3603 11722TIP3 H191740 0.291 4.712 0.312 1.0908 0.3316 0.2823 11722TIP3 H291741 0.331 4.747 0.170 0.5714 0.0969 0.0769 11723TIP3 OH291742 9.325 5.102 11.439 -0.6650 -0.2938 -0.1769 11723TIP3 H191743 9.239 5.089 11.400 -0.8690 0.4833 -0.0125 11723TIP3 H291744 9.307 5.141 11.525 -0.1561 -0.1972 -0.1065 11724TIP3 OH291745 6.607 8.071 4.019 -0.4017 0.0656 -0.6963 11724TIP3 H191746 6.688 8.063 4.070 0.0032 -1.2861 -1.5012 11724TIP3 H291747 6.555 8.136 4.066 1.1633 0.9795 -0.1842 11725TIP3 OH291748 1.954 9.214 4.267 -0.2777 -0.6189 -0.1004 11725TIP3 H191749 2.015 9.213 4.193 -0.0929 -1.4370 0.0596 11725TIP3 H291750 1.910 9.129 4.263 -0.3284 -0.6339 0.6841 11726TIP3 OH291751 10.695 3.703 4.136 -0.4603 -0.0348 0.6100 11726TIP3 H191752 10.767 3.765 4.130 -0.2376 -0.3181 0.2789 11726TIP3 H291753 10.661 3.714 4.224 -0.7207 0.8758 0.4040 11727TIP3 OH291754 3.141 3.644 12.122 0.2815 0.1119 0.2365 11727TIP3 H191755 3.192 3.586 12.178 3.5341 -0.8334 -3.2710 11727TIP3 H291756 3.093 3.585 12.064 0.5882 0.9195 -0.8734 11728TIP3 OH291757 6.494 0.155 12.174 -0.0522 0.6377 -0.0830 11728TIP3 H191758 6.412 0.123 12.136 0.3838 0.3277 -0.7979 11728TIP3 H291759 6.478 0.246 12.195 -0.0680 1.0574 -1.7943 11729TIP3 OH291760 8.329 10.165 1.437 -0.3306 0.0864 -0.7571 11729TIP3 H191761 8.275 10.091 1.464 0.5403 -0.5868 -0.8365 11729TIP3 H291762 8.339 10.155 1.342 0.3770 -0.1127 -0.6710 11730TIP3 OH291763 5.968 1.661 9.083 -0.5409 -0.4324 -0.2831 11730TIP3 H191764 5.963 1.610 9.003 -1.0997 1.4334 -1.5029 11730TIP3 H291765 6.053 1.706 9.078 -0.8206 0.1301 -0.1296 11731TIP3 OH291766 6.763 2.730 10.496 -0.2849 -0.0635 -0.2479 11731TIP3 H191767 6.852 2.732 10.531 0.2618 2.0965 -1.5167 11731TIP3 H291768 6.708 2.708 10.571 1.3886 -3.8323 0.1198 11732TIP3 OH291769 7.877 9.932 2.133 -0.3419 0.1929 0.1471 11732TIP3 H191770 7.958 9.882 2.144 0.0242 1.0222 1.5862 11732TIP3 H291771 7.812 9.884 2.185 -0.0981 0.9103 1.1616 11733TIP3 OH291772 9.727 2.293 3.844 -0.5611 0.0076 0.3153 11733TIP3 H191773 9.648 2.347 3.847 0.0649 0.9051 1.0494 11733TIP3 H291774 9.696 2.206 3.871 -1.2748 0.3792 0.7341 11734TIP3 OH291775 8.597 5.109 2.995 -0.3406 -0.6929 -0.0891 11734TIP3 H191776 8.669 5.076 3.049 -1.0297 0.2783 1.4798 11734TIP3 H291777 8.616 5.202 2.984 -2.6429 0.2557 2.6881 11735TIP3 OH291778 6.512 10.792 8.467 0.1543 -0.6727 0.5054 11735TIP3 H191779 6.595 10.754 8.440 0.8215 -0.0387 1.5829 11735TIP3 H291780 6.473 10.826 8.386 1.8278 0.6817 0.2068 11736TIP3 OH291781 1.671 7.102 1.399 0.4798 -0.2551 -0.2383 11736TIP3 H191782 1.729 7.170 1.433 0.4023 -0.6374 0.6860 11736TIP3 H291783 1.701 7.022 1.442 -1.6339 -0.2432 1.4248 11737TIP3 OH291784 4.364 4.370 2.746 -0.5253 -0.6122 -0.6686 11737TIP3 H191785 4.441 4.416 2.780 -1.4861 1.5522 -1.2818 11737TIP3 H291786 4.308 4.357 2.823 -0.3818 -0.5147 -0.5468 11738TIP3 OH291787 3.922 11.569 4.191 0.7508 0.1014 -0.4966 11738TIP3 H191788 3.897 11.645 4.244 0.8494 -0.7741 0.8681 11738TIP3 H291789 3.875 11.580 4.109 0.4304 1.4183 -0.1573 11739TIP3 OH291790 5.257 4.616 2.921 0.4753 0.6738 0.4395 11739TIP3 H191791 5.225 4.702 2.894 1.2126 1.1628 1.0757 11739TIP3 H291792 5.301 4.632 3.005 -0.5839 -0.5553 1.2847 11740TIP3 OH291793 0.663 7.881 10.777 -0.3737 -0.2024 -0.2562 11740TIP3 H191794 0.601 7.935 10.728 -1.8703 -1.7761 -0.1875 11740TIP3 H291795 0.721 7.844 10.710 0.3550 1.0379 -0.3476 11741TIP3 OH291796 6.133 11.669 11.549 -0.2453 0.3993 0.7387 11741TIP3 H191797 6.187 11.669 11.628 1.6860 2.9739 -0.4450 11741TIP3 H291798 6.175 11.604 11.492 -0.2501 0.2135 0.9440 11742TIP3 OH291799 0.080 2.094 4.179 -0.4137 0.2431 -0.3344 11742TIP3 H191800 0.103 2.184 4.201 -1.1205 0.2247 0.5400 11742TIP3 H291801 -0.015 2.096 4.166 -0.2970 -0.1725 -1.3687 11743TIP3 OH291802 10.363 7.014 9.934 -0.2744 0.6041 -0.0476 11743TIP3 H191803 10.448 7.053 9.914 0.3227 -0.3902 0.4512 11743TIP3 H291804 10.344 7.042 10.024 0.5405 -0.8238 0.6167 11744TIP3 OH291805 0.838 8.100 10.378 -0.9368 -0.2139 0.0336 11744TIP3 H191806 0.806 8.130 10.464 -2.7421 0.6927 -0.8946 11744TIP3 H291807 0.828 8.176 10.321 1.6052 -0.3324 -0.7216 11745TIP3 OH291808 5.906 3.711 9.561 -0.1484 0.1901 0.0257 11745TIP3 H191809 5.980 3.764 9.532 -0.3008 -0.0922 -0.9171 11745TIP3 H291810 5.944 3.627 9.586 -0.0897 0.1999 -0.0296 11746TIP3 OH291811 10.158 8.698 0.345 -0.2239 0.5225 0.0108 11746TIP3 H191812 10.170 8.730 0.255 1.0258 -0.9743 -0.3990 11746TIP3 H291813 10.185 8.607 0.341 2.3232 1.0631 2.4615 11747TIP3 OH291814 2.908 2.698 4.317 -0.9203 0.5528 -0.2776 11747TIP3 H191815 2.983 2.639 4.310 -0.4471 1.3195 -2.7486 11747TIP3 H291816 2.838 2.644 4.354 0.2229 -0.7917 -0.0006 11748TIP3 OH291817 8.519 0.717 3.414 -0.1900 -0.8225 0.5558 11748TIP3 H191818 8.510 0.650 3.481 1.9458 1.7338 3.7521 11748TIP3 H291819 8.440 0.771 3.423 -0.7771 -1.5035 -0.3513 11749TIP3 OH291820 11.580 4.109 12.474 0.3868 -0.0829 -0.1972 11749TIP3 H191821 11.629 4.131 12.394 1.0359 -0.6386 0.0368 11749TIP3 H291822 11.625 4.032 12.509 0.3893 0.4066 0.9358 11750TIP3 OH291823 11.709 4.607 12.426 0.1912 -0.1546 -0.1997 11750TIP3 H191824 11.776 4.635 12.488 0.9803 -1.8831 -0.2120 11750TIP3 H291825 11.758 4.579 12.349 -0.7930 2.7271 -2.0347 11751TIP3 OH291826 5.952 10.102 4.370 -0.7352 0.0557 0.4311 11751TIP3 H191827 5.902 10.111 4.450 -2.3752 0.2181 -0.5708 11751TIP3 H291828 6.003 10.021 4.382 -0.2954 0.5209 1.9340 11752TIP3 OH291829 8.848 2.258 2.327 -0.2576 0.0095 1.0776 11752TIP3 H191830 8.914 2.277 2.259 1.2903 1.2936 2.8339 11752TIP3 H291831 8.779 2.322 2.311 0.7818 1.3024 1.5282 11753TIP3 OH291832 4.510 1.450 2.779 -0.0981 -0.0088 -0.4094 11753TIP3 H191833 4.541 1.481 2.865 -0.1666 0.8922 -0.7000 11753TIP3 H291834 4.567 1.495 2.716 -0.4090 -0.2372 -0.8542 11754TIP3 OH291835 1.668 0.172 0.680 -0.5744 0.0085 -0.4231 11754TIP3 H191836 1.634 0.246 0.631 -3.0265 -0.7473 -0.0168 11754TIP3 H291837 1.710 0.116 0.615 2.6714 2.3446 -0.5329 11755TIP3 OH291838 4.729 6.662 8.941 -0.4616 0.0972 -0.2257 11755TIP3 H191839 4.709 6.582 8.989 2.4646 -0.9200 -0.5061 11755TIP3 H291840 4.711 6.640 8.849 -1.0702 0.2903 -0.1588 11756TIP3 OH291841 3.002 10.793 11.882 0.5231 0.3477 -0.1324 11756TIP3 H191842 3.061 10.730 11.923 1.2967 0.9546 -0.2803 11756TIP3 H291843 3.022 10.787 11.788 -0.3848 -0.1724 -0.3093 11757TIP3 OH291844 2.694 11.780 3.835 0.4057 0.0389 -0.5495 11757TIP3 H191845 2.712 11.857 3.781 -1.5799 0.6907 -0.3586 11757TIP3 H291846 2.745 11.795 3.915 0.2186 1.0450 -0.6030 11758TIP3 OH291847 11.540 4.462 1.453 0.8199 0.1956 -0.8179 11758TIP3 H191848 11.597 4.456 1.376 -0.0910 1.3764 -1.6059 11758TIP3 H291849 11.483 4.537 1.436 0.2230 0.1420 0.7661 11759TIP3 OH291850 11.707 5.957 8.487 0.2661 -0.3699 0.1479 11759TIP3 H191851 11.645 5.889 8.459 -0.9425 -0.4782 2.8171 11759TIP3 H291852 11.787 5.909 8.510 0.0443 -0.6800 0.2766 11760TIP3 OH291853 6.648 2.058 10.070 0.0547 0.2377 0.1387 11760TIP3 H191854 6.558 2.058 10.038 0.4072 -0.0894 -0.8738 11760TIP3 H291855 6.644 2.106 10.153 -1.6774 -2.6586 1.9354 11761TIP3 OH291856 3.472 2.952 0.330 -0.1035 -0.0155 -0.1295 11761TIP3 H191857 3.455 2.904 0.411 -1.3231 -0.3968 -0.5891 11761TIP3 H291858 3.391 3.001 0.314 -0.3748 -0.9211 -1.7527 11762TIP3 OH291859 11.008 3.636 12.328 -0.1249 0.2223 0.1961 11762TIP3 H191860 10.918 3.660 12.305 0.4891 2.3997 -0.2085 11762TIP3 H291861 11.032 3.698 12.397 0.8801 -0.6984 0.6992 11763TIP3 OH291862 10.072 5.314 9.868 0.3070 0.0325 -0.0896 11763TIP3 H191863 10.137 5.253 9.834 -0.6053 -1.0568 0.0754 11763TIP3 H291864 9.998 5.307 9.809 0.6038 1.8537 -0.7309 11764TIP3 OH291865 7.683 7.273 2.489 0.1646 -0.2478 0.8038 11764TIP3 H191866 7.730 7.356 2.500 -1.2118 0.7273 -0.2735 11764TIP3 H291867 7.742 7.221 2.434 0.1257 0.8796 -0.3775 11765TIP3 OH291868 7.509 2.612 12.183 -0.2493 -0.0137 0.0474 11765TIP3 H191869 7.524 2.706 12.170 -0.4691 -0.2332 -2.3819 11765TIP3 H291870 7.506 2.576 12.094 0.6410 -2.4768 0.9197 11766TIP3 OH291871 10.189 0.948 2.606 0.0214 0.6096 0.1334 11766TIP3 H191872 10.176 0.918 2.696 -1.0265 -1.0293 -0.5243 11766TIP3 H291873 10.116 0.910 2.557 1.2069 0.4725 -1.6307 11767TIP3 OH291874 0.842 6.653 2.993 -0.0331 -0.0190 -0.6761 11767TIP3 H191875 0.819 6.697 2.911 1.1049 1.1799 -0.3959 11767TIP3 H291876 0.841 6.723 3.059 -1.2423 -1.0138 0.4108 11768TIP3 OH291877 5.462 4.559 3.983 -0.6022 0.3535 0.1644 11768TIP3 H191878 5.379 4.581 3.940 -1.1687 0.1601 1.1123 11768TIP3 H291879 5.499 4.643 4.009 -0.5938 0.4342 -0.1151 11769TIP3 OH291880 6.084 8.093 0.711 0.6115 -0.0297 0.1204 11769TIP3 H191881 6.039 8.039 0.776 0.5362 1.5849 1.4810 11769TIP3 H291882 6.015 8.148 0.673 1.1405 1.4746 1.2205 11770TIP3 OH291883 11.195 4.060 9.027 -0.1311 0.0633 0.1814 11770TIP3 H191884 11.158 4.088 8.943 -2.5527 -0.3822 1.0131 11770TIP3 H291885 11.192 3.964 9.024 0.0413 0.0413 0.6671 11771TIP3 OH291886 7.273 4.159 1.508 0.4407 0.3349 0.3082 11771TIP3 H191887 7.258 4.159 1.603 -0.3135 2.1957 0.2248 11771TIP3 H291888 7.335 4.087 1.494 -1.8060 -2.0818 1.7896 11772TIP3 OH291889 1.127 10.031 12.034 -0.1185 0.2842 -0.8430 11772TIP3 H191890 1.168 10.103 12.082 -1.5109 1.3665 -1.1872 11772TIP3 H291891 1.198 9.969 12.018 0.8753 1.0086 0.5077 11773TIP3 OH291892 9.034 11.168 12.745 0.1841 0.1458 0.1171 11773TIP3 H191893 8.979 11.246 12.747 0.2935 0.2400 -0.5366 11773TIP3 H291894 8.974 11.097 12.721 0.4197 0.3188 -1.0261 11774TIP3 OH291895 6.244 8.612 9.931 -0.2398 -0.5785 0.0329 11774TIP3 H191896 6.296 8.571 10.000 1.0302 -0.6451 -0.9276 11774TIP3 H291897 6.169 8.651 9.977 1.1787 0.4309 1.6178 11775TIP3 OH291898 11.864 5.033 2.131 -0.2225 -0.3684 0.4166 11775TIP3 H191899 11.928 5.067 2.068 -1.7827 0.9424 -0.5345 11775TIP3 H291900 11.897 5.060 2.216 0.0165 1.1089 -0.1201 11776TIP3 OH291901 9.059 7.748 3.017 -0.6728 0.6419 -0.0515 11776TIP3 H191902 9.077 7.813 2.949 -2.5021 -0.2426 -1.5119 11776TIP3 H291903 8.994 7.789 3.073 -0.4893 0.7278 0.0976 11777TIP3 OH291904 5.111 10.224 2.270 -0.5112 -0.4746 -0.1407 11777TIP3 H191905 5.128 10.159 2.338 0.2864 0.0706 0.2025 11777TIP3 H291906 5.046 10.183 2.214 -1.4801 -0.8019 1.1553 11778TIP3 OH291907 10.370 1.688 9.057 -0.2909 0.2984 -0.2846 11778TIP3 H191908 10.298 1.625 9.062 0.4571 -0.6145 -0.6565 11778TIP3 H291909 10.444 1.642 9.097 0.3678 0.7847 -0.9324 11779TIP3 OH291910 9.020 6.339 12.558 0.5342 -0.0201 -0.1577 11779TIP3 H191911 8.926 6.359 12.555 0.7455 1.3454 1.1460 11779TIP3 H291912 9.047 6.338 12.466 -0.7633 -0.5870 -0.5609 11780TIP3 OH291913 5.587 11.706 11.671 0.1126 0.1673 -0.2315 11780TIP3 H191914 5.676 11.671 11.658 0.3165 0.2261 0.8862 11780TIP3 H291915 5.553 11.656 11.745 -1.0169 -0.2433 -1.0000 11781TIP3 OH291916 0.505 2.681 3.242 -0.0864 0.6273 0.4747 11781TIP3 H191917 0.570 2.660 3.175 0.4029 2.0090 0.4905 11781TIP3 H291918 0.481 2.771 3.224 -0.4754 0.7877 1.7384 11782TIP3 OH291919 4.824 8.917 12.516 0.3458 0.1536 0.0144 11782TIP3 H191920 4.796 8.979 12.449 2.3487 1.9061 0.6587 11782TIP3 H291921 4.913 8.893 12.491 0.4327 -0.6688 1.0402 11783TIP3 OH291922 0.907 8.439 10.463 0.2347 0.1244 0.1158 11783TIP3 H191923 0.885 8.493 10.388 -0.4322 -0.3990 -0.0690 11783TIP3 H291924 0.975 8.379 10.431 -0.5694 -0.5882 -0.2795 11784TIP3 OH291925 2.193 6.955 12.223 0.2617 0.4983 -0.0975 11784TIP3 H191926 2.104 6.930 12.244 0.5441 -1.2475 -0.8658 11784TIP3 H291927 2.238 6.873 12.202 1.7151 1.4564 -0.9568 11785TIP3 OH291928 7.074 6.900 1.921 -0.3662 0.7946 0.8051 11785TIP3 H191929 7.097 6.835 1.855 0.1345 2.4231 -0.7019 11785TIP3 H291930 6.984 6.926 1.900 -0.6742 0.4104 1.5835 11786TIP3 OH291931 0.538 10.689 11.183 -0.4846 0.1234 0.0515 11786TIP3 H191932 0.444 10.693 11.167 -0.4205 -0.5016 -0.5375 11786TIP3 H291933 0.546 10.696 11.278 -1.0236 1.6103 0.0017 11787TIP3 OH291934 8.640 7.215 1.648 0.0735 0.5517 0.0757 11787TIP3 H191935 8.640 7.151 1.719 -0.4092 0.0701 -0.3421 11787TIP3 H291936 8.608 7.296 1.687 -1.2283 0.0122 0.1804 11788TIP3 OH291937 1.120 2.234 11.547 0.0383 0.3503 0.0561 11788TIP3 H191938 1.204 2.275 11.529 0.3376 -0.2570 0.0526 11788TIP3 H291939 1.130 2.194 11.633 -0.3987 0.6657 0.2578 11789TIP3 OH291940 11.851 0.723 0.444 -0.4644 0.5183 -0.2724 11789TIP3 H191941 11.857 0.656 0.375 0.8516 -0.7795 1.0404 11789TIP3 H291942 11.917 0.787 0.420 0.4606 -0.2691 0.0792 11790TIP3 OH291943 8.636 6.628 10.293 -0.2738 0.1644 0.0314 11790TIP3 H191944 8.590 6.630 10.377 -1.6329 -2.0921 -0.5696 11790TIP3 H291945 8.680 6.543 10.293 1.6312 1.0971 -0.6252 11791TIP3 OH291946 4.692 2.241 1.952 0.0547 -0.8184 0.5982 11791TIP3 H191947 4.771 2.287 1.923 -0.0960 0.4044 1.9873 11791TIP3 H291948 4.720 2.151 1.965 1.4884 -0.2276 1.9370 11792TIP3 OH291949 1.250 6.971 10.204 -0.2346 0.2931 -0.7410 11792TIP3 H191950 1.300 7.050 10.224 -0.8197 0.6824 -0.7841 11792TIP3 H291951 1.185 6.965 10.274 -1.0916 0.6288 -1.4865 11793TIP3 OH291952 3.245 7.131 9.478 0.1258 0.1631 0.0820 11793TIP3 H191953 3.151 7.114 9.474 0.3615 -1.6873 1.4986 11793TIP3 H291954 3.280 7.088 9.400 0.0616 -1.3142 0.8413 11794TIP3 OH291955 7.135 10.088 9.356 0.3294 0.1741 0.5297 11794TIP3 H191956 7.044 10.071 9.379 -0.0271 0.5350 -0.5508 11794TIP3 H291957 7.143 10.183 9.357 0.7608 0.1380 0.8437 11795TIP3 OH291958 11.788 3.503 1.504 0.3029 -0.1230 -0.4049 11795TIP3 H191959 11.876 3.525 1.534 0.1241 -0.5951 0.4890 11795TIP3 H291960 11.735 3.501 1.583 -0.1500 -1.5248 -0.7149 11796TIP3 OH291961 5.374 11.032 10.392 -0.6376 -0.4680 0.4391 11796TIP3 H191962 5.446 11.029 10.454 -0.7064 -1.7825 0.4798 11796TIP3 H291963 5.415 11.024 10.306 -0.5890 0.8056 0.3218 11797TIP3 OH291964 9.660 11.405 10.616 0.3343 -0.1127 -1.3793 11797TIP3 H191965 9.739 11.426 10.665 0.5892 -2.3703 -0.7411 11797TIP3 H291966 9.597 11.377 10.682 -0.3406 -0.2845 -2.0784 11798TIP3 OH291967 10.403 6.938 9.034 0.4283 0.2738 -0.0591 11798TIP3 H191968 10.381 7.020 9.078 -0.6805 -0.3473 0.5988 11798TIP3 H291969 10.325 6.883 9.046 1.4323 -1.1443 0.1719 11799TIP3 OH291970 4.699 8.603 1.820 0.0185 -0.6466 0.2237 11799TIP3 H191971 4.705 8.652 1.902 1.6162 -0.3568 -0.0435 11799TIP3 H291972 4.789 8.597 1.789 -0.3489 -2.2380 -0.6527 11800TIP3 OH291973 6.220 9.527 0.565 -0.2939 -0.3284 -0.5697 11800TIP3 H191974 6.205 9.588 0.638 1.7258 0.1748 -0.4991 11800TIP3 H291975 6.158 9.554 0.498 -0.2173 1.1053 -0.0984 11801TIP3 OH291976 10.924 5.639 3.639 -0.4519 -0.4003 -0.5579 11801TIP3 H191977 10.891 5.728 3.623 0.5514 -0.0993 -1.0304 11801TIP3 H291978 10.944 5.637 3.732 0.5459 0.2395 -0.7426 11802TIP3 OH291979 8.978 5.973 0.856 0.0322 0.0727 -0.4234 11802TIP3 H191980 8.958 6.008 0.943 1.2379 -0.8562 0.2550 11802TIP3 H291981 8.923 6.024 0.796 0.9980 2.4183 0.6034 11803TIP3 OH291982 1.271 10.609 0.325 -0.1986 -0.3125 0.1173 11803TIP3 H191983 1.303 10.564 0.404 -0.3709 0.6394 0.7376 11803TIP3 H291984 1.347 10.615 0.269 0.6943 1.5848 1.4221 11804TIP3 OH291985 0.673 5.075 11.618 -0.2758 -1.0169 0.3880 11804TIP3 H191986 0.675 5.075 11.713 -1.7893 -0.4018 0.4477 11804TIP3 H291987 0.612 5.145 11.595 2.8035 1.4266 -1.1331 11805TIP3 OH291988 11.325 1.115 4.111 0.5751 0.0823 -0.1174 11805TIP3 H191989 11.300 1.130 4.020 2.1168 -0.0495 -0.5906 11805TIP3 H291990 11.368 1.197 4.138 0.6945 -0.1064 0.2728 11806TIP3 OH291991 9.851 1.119 1.606 -0.1108 -0.1439 0.1235 11806TIP3 H191992 9.821 1.203 1.641 0.8766 0.3997 -0.3138 11806TIP3 H291993 9.771 1.066 1.603 -0.7033 0.6774 0.6656 11807TIP3 OH291994 9.243 5.925 0.075 0.2593 0.1161 -0.1470 11807TIP3 H191995 9.246 6.020 0.086 1.5767 0.0707 0.0694 11807TIP3 H291996 9.335 5.899 0.065 -0.1088 -1.0920 -0.5963 11808TIP3 OH291997 6.788 6.148 12.633 0.4113 0.0931 0.3281 11808TIP3 H191998 6.785 6.174 12.541 -0.7749 -0.1818 0.2778 11808TIP3 H291999 6.845 6.213 12.674 1.3235 -0.0404 -0.6640 11809TIP3 OH292000 6.098 2.928 12.893 0.0317 0.1464 0.2871 11809TIP3 H192001 6.130 2.847 12.852 -0.3373 -0.5472 1.3477 11809TIP3 H292002 6.097 2.909 12.986 -2.9842 0.2759 0.3760 11810TIP3 OH292003 8.797 8.510 0.780 0.2655 -0.2530 0.4537 11810TIP3 H192004 8.757 8.545 0.860 -0.1836 0.7092 -0.1691 11810TIP3 H292005 8.784 8.416 0.785 -1.8661 0.0004 0.4063 11811TIP3 OH292006 9.345 9.011 0.854 0.2657 0.4829 -0.3398 11811TIP3 H192007 9.381 8.999 0.767 -1.8369 -0.7473 -1.1323 11811TIP3 H292008 9.376 8.934 0.903 1.2217 1.0337 -0.0593 11812TIP3 OH292009 10.931 2.991 9.361 -0.7703 -0.4690 -1.2075 11812TIP3 H192010 10.852 3.032 9.396 0.0863 -0.1727 0.4898 11812TIP3 H292011 10.963 3.053 9.296 -0.1571 1.0633 0.4731 11813TIP3 OH292012 4.408 0.880 0.795 -0.7250 -0.5260 -0.4626 11813TIP3 H192013 4.391 0.974 0.805 1.5077 -0.0168 -0.8841 11813TIP3 H292014 4.445 0.871 0.707 4.3780 -0.7741 1.3410 11814TIP3 OH292015 9.250 6.474 10.880 -0.1354 0.6643 0.3937 11814TIP3 H192016 9.171 6.471 10.934 0.5852 1.3838 1.5080 11814TIP3 H292017 9.322 6.459 10.940 0.5707 -0.6562 -0.7210 11815TIP3 OH292018 8.447 6.576 9.681 0.6900 -0.0524 0.1527 11815TIP3 H192019 8.418 6.606 9.595 0.7573 1.6038 0.6787 11815TIP3 H292020 8.366 6.570 9.733 0.3281 -3.1432 -0.5433 11816TIP3 OH292021 3.444 9.043 1.631 0.7766 0.3814 -0.1837 11816TIP3 H192022 3.413 9.014 1.545 -1.5523 0.3610 0.5833 11816TIP3 H292023 3.532 9.007 1.639 0.5005 -0.8027 -1.9737 11817TIP3 OH292024 11.320 10.026 0.610 0.0315 0.4996 -0.0496 11817TIP3 H192025 11.354 10.044 0.698 1.4841 -0.7095 -0.3176 11817TIP3 H292026 11.225 10.026 0.621 0.1810 -0.0157 1.6319 11818TIP3 OH292027 5.382 4.097 11.698 0.0983 0.2639 -0.7139 11818TIP3 H192028 5.416 4.021 11.745 2.0774 -0.2617 -2.8097 11818TIP3 H292029 5.296 4.113 11.738 1.1130 -0.7931 2.2266 11819TIP3 OH292030 8.741 9.409 1.014 -0.8119 -0.0450 -0.1577 11819TIP3 H192031 8.769 9.478 0.955 1.7624 0.1382 1.1403 11819TIP3 H292032 8.674 9.449 1.069 0.4133 1.3839 0.3626 11820TIP3 OH292033 6.157 6.747 3.032 -0.1735 -0.0497 0.0353 11820TIP3 H192034 6.217 6.673 3.042 -0.5660 -0.6595 -1.7848 11820TIP3 H292035 6.188 6.792 2.953 -1.7652 -0.0600 -0.6295 11821TIP3 OH292036 2.774 9.066 12.350 -0.3817 -0.4613 0.4370 11821TIP3 H192037 2.836 9.063 12.277 -1.1696 1.7010 -0.4030 11821TIP3 H292038 2.696 9.022 12.317 -0.7395 0.5210 -0.0668 11822TIP3 OH292039 1.383 3.411 9.090 -0.2888 -0.1908 0.7893 11822TIP3 H192040 1.435 3.478 9.045 -1.8419 -0.4103 -1.5215 11822TIP3 H292041 1.319 3.461 9.140 -0.3477 0.0803 0.4530 11823TIP3 OH292042 4.342 0.962 12.242 0.1515 0.4836 -0.0229 11823TIP3 H192043 4.383 0.983 12.159 -0.8039 1.5058 -0.2587 11823TIP3 H292044 4.415 0.955 12.304 0.7200 2.1755 -0.4468 11824TIP3 OH292045 11.660 8.342 3.462 0.5946 0.0830 0.2013 11824TIP3 H192046 11.687 8.408 3.526 -2.6446 1.4956 0.2801 11824TIP3 H292047 11.616 8.392 3.393 1.5700 -1.6750 -1.8132 11825TIP3 OH292048 4.113 8.040 8.924 -0.4033 0.2398 -0.4354 11825TIP3 H192049 4.041 7.977 8.919 0.0445 -0.3632 0.6141 11825TIP3 H292050 4.131 8.062 8.833 -2.4708 1.0464 -0.7086 11826TIP3 OH292051 5.775 1.489 3.419 0.4569 -0.1100 0.2854 11826TIP3 H192052 5.734 1.468 3.335 2.0578 1.5623 -1.0018 11826TIP3 H292053 5.861 1.446 3.414 0.6829 0.2626 0.9379 11827TIP3 OH292054 10.637 3.779 0.022 0.6053 -0.2344 0.0356 11827TIP3 H192055 10.681 3.828 -0.047 -0.3077 -0.0097 -0.3956 11827TIP3 H292056 10.703 3.772 0.092 1.1670 0.4893 -0.4082 11828TIP3 OH292057 6.992 1.347 10.409 0.0962 0.0080 -0.1063 11828TIP3 H192058 7.071 1.381 10.367 -0.6489 1.0749 -0.7151 11828TIP3 H292059 6.965 1.273 10.355 1.1710 -0.9706 0.6437 11829TIP3 OH292060 9.423 0.911 10.040 -0.2593 -0.0498 -0.0759 11829TIP3 H192061 9.371 0.918 10.120 -0.5109 0.0765 -0.2496 11829TIP3 H292062 9.437 1.001 10.012 -2.0518 -0.1075 -1.3721 11830TIP3 OH292063 10.741 10.766 8.406 -0.2878 0.2823 0.2304 11830TIP3 H192064 10.686 10.712 8.462 0.5241 -0.3022 0.4792 11830TIP3 H292065 10.725 10.856 8.435 0.4345 -0.0333 1.7064 11831TIP3 OH292066 6.000 11.106 12.131 -0.1030 0.0155 0.3258 11831TIP3 H192067 5.910 11.075 12.128 -0.2499 0.4911 -0.3673 11831TIP3 H292068 6.001 11.169 12.203 -0.5813 0.7737 -0.3221 11832TIP3 OH292069 1.836 0.550 9.823 -0.3918 -0.4129 -0.5835 11832TIP3 H192070 1.838 0.456 9.806 0.5143 -0.7866 1.3652 11832TIP3 H292071 1.782 0.586 9.752 -0.0001 -2.2667 -1.8874 11833TIP3 OH292072 11.878 7.635 12.303 0.3461 0.2370 -0.6162 11833TIP3 H192073 11.939 7.671 12.238 -0.4607 -0.6615 -1.8958 11833TIP3 H292074 11.800 7.614 12.253 -0.3973 -0.2258 0.7142 11834TIP3 OH292075 4.579 3.543 1.400 0.2515 -0.1752 -0.3871 11834TIP3 H192076 4.616 3.488 1.470 -0.1281 0.5519 0.4037 11834TIP3 H292077 4.651 3.553 1.338 0.7153 -0.5360 0.0729 11835TIP3 OH292078 0.831 2.538 8.978 -0.2475 0.0118 -0.2993 11835TIP3 H192079 0.829 2.448 9.011 0.7983 -0.8165 -2.3309 11835TIP3 H292080 0.887 2.585 9.040 0.0100 -0.9798 0.2425 11836TIP3 OH292081 2.201 6.295 2.743 -1.1125 0.0133 -0.4985 11836TIP3 H192082 2.229 6.290 2.652 -0.3155 -0.3261 -0.2401 11836TIP3 H292083 2.282 6.287 2.794 -1.5162 0.4932 0.2349 11837TIP3 OH292084 7.786 9.356 2.514 0.3797 0.3947 -0.2209 11837TIP3 H192085 7.751 9.271 2.539 3.3915 -1.2759 -1.2844 11837TIP3 H292086 7.752 9.371 2.426 -0.0997 0.3150 -0.0555 11838TIP3 OH292087 6.108 6.430 10.392 -0.0229 -0.1090 0.0852 11838TIP3 H192088 6.014 6.431 10.414 -0.3785 2.1323 -1.2182 11838TIP3 H292089 6.118 6.501 10.329 2.1311 -1.9491 -1.8061 11839TIP3 OH292090 10.133 8.784 11.563 -0.5219 -0.3119 0.1546 11839TIP3 H192091 10.078 8.733 11.504 -0.6129 1.2596 -1.1853 11839TIP3 H292092 10.212 8.804 11.512 -0.7834 1.4310 0.3509 11840TIP3 OH292093 3.860 9.010 5.216 -0.2845 -0.2148 0.1600 11840TIP3 H192094 3.766 9.014 5.233 -0.5647 -0.5668 -1.1533 11840TIP3 H292095 3.870 9.056 5.132 0.9851 1.4558 1.1621 11841TIP3 OH292096 9.080 0.155 10.394 -0.1890 0.0748 0.3369 11841TIP3 H192097 8.995 0.114 10.379 -0.1582 -0.3849 1.2995 11841TIP3 H292098 9.127 0.093 10.451 1.0386 0.0155 -0.6929 11842TIP3 OH292099 3.328 10.847 8.836 0.4966 0.4789 -0.0013 11842TIP3 H192100 3.353 10.792 8.910 0.5835 0.2008 -0.2371 11842TIP3 H292101 3.340 10.792 8.759 -1.4251 0.1022 -0.0916 11843TIP3 OH292102 10.629 -0.005 12.072 0.4661 0.0749 0.0679 11843TIP3 H192103 10.717 -0.001 12.034 0.0251 0.7122 -0.8956 11843TIP3 H292104 10.570 0.012 11.999 -0.4535 -0.0708 0.7656 11844TIP3 OH292105 7.018 11.082 12.578 -0.1684 0.6339 -0.0449 11844TIP3 H192106 6.999 10.988 12.584 1.7569 0.2943 2.0592 11844TIP3 H292107 7.068 11.091 12.498 -2.2985 0.3248 -1.5100 11845TIP3 OH292108 0.990 5.687 1.170 -0.5087 0.3240 0.1490 11845TIP3 H192109 0.925 5.653 1.109 -0.1358 0.1628 -0.1571 11845TIP3 H292110 1.073 5.649 1.142 -0.0649 1.5393 -0.2583 11846TIP3 OH292111 1.546 8.030 10.972 0.5080 -0.3041 0.1590 11846TIP3 H192112 1.543 8.122 10.997 0.4538 -0.1975 -0.2264 11846TIP3 H292113 1.554 7.982 11.055 0.1935 0.0305 0.3850 11847TIP3 OH292114 7.941 3.223 9.292 -0.4321 0.2119 0.0917 11847TIP3 H192115 7.852 3.191 9.307 -0.6033 1.2573 1.4026 11847TIP3 H292116 7.992 3.144 9.275 -1.5991 -0.3973 -0.7160 11848TIP3 OH292117 10.433 0.178 2.696 -0.2400 0.1078 -0.2926 11848TIP3 H192118 10.468 0.191 2.785 0.8408 1.1965 -0.8436 11848TIP3 H292119 10.429 0.083 2.686 -0.5170 -0.0325 0.9737 11849TIP3 OH292120 4.173 8.154 12.197 0.6020 0.7281 -0.0862 11849TIP3 H192121 4.107 8.204 12.244 -1.5037 -1.7590 -0.1533 11849TIP3 H292122 4.244 8.143 12.260 -0.1395 1.3744 0.8925 11850TIP3 OH292123 4.092 3.721 1.767 -0.4908 -0.0593 -0.1448 11850TIP3 H192124 4.075 3.801 1.816 -0.2755 -0.2905 0.3178 11850TIP3 H292125 4.048 3.652 1.818 -0.3879 -0.2803 -0.3532 11851TIP3 OH292126 11.171 3.803 1.103 0.2931 -0.1417 0.0341 11851TIP3 H192127 11.214 3.885 1.129 -0.5588 -0.0758 1.3638 11851TIP3 H292128 11.222 3.734 1.147 0.8327 -0.3167 -0.8458 11852TIP3 OH292129 7.378 10.065 1.534 -0.0506 -0.3836 -0.2518 11852TIP3 H192130 7.456 10.090 1.583 -0.5038 0.5298 0.0201 11852TIP3 H292131 7.403 10.078 1.442 -0.2289 0.9874 -0.1262 11853TIP3 OH292132 1.344 0.899 10.265 0.5664 -0.0020 0.3482 11853TIP3 H192133 1.331 0.889 10.360 -0.8215 0.1511 0.1924 11853TIP3 H292134 1.386 0.817 10.238 1.1740 0.0431 1.1250 11854TIP3 OH292135 4.990 7.425 0.683 -0.1115 -0.3664 0.4976 11854TIP3 H192136 4.927 7.369 0.727 -1.3778 -0.2192 -1.0517 11854TIP3 H292137 4.996 7.390 0.594 1.2794 0.2089 0.3400 11855TIP3 OH292138 7.620 0.416 0.736 -0.2978 0.6537 0.1744 11855TIP3 H192139 7.706 0.433 0.696 0.9810 1.2049 2.9329 11855TIP3 H292140 7.625 0.325 0.765 0.6339 1.4918 2.9766 11856TIP3 OH292141 9.412 11.337 4.130 0.3734 -0.1640 -0.1514 11856TIP3 H192142 9.486 11.279 4.147 0.2596 -0.0820 0.6585 11856TIP3 H292143 9.374 11.353 4.216 0.7802 1.6178 -0.2507 11857TIP3 OH292144 6.433 7.725 9.610 -0.1823 -0.0138 0.2756 11857TIP3 H192145 6.418 7.805 9.660 -2.0598 -1.0859 1.5302 11857TIP3 H292146 6.525 7.731 9.583 -0.0575 2.1773 0.9835 11858TIP3 OH292147 0.072 5.850 9.547 0.8963 0.2119 -0.7620 11858TIP3 H192148 0.000 5.792 9.523 -0.1104 1.4866 -0.9184 11858TIP3 H292149 0.140 5.791 9.582 -0.4768 -0.9526 0.0370 11859TIP3 OH292150 0.841 11.604 8.950 0.3814 0.1611 0.1437 11859TIP3 H192151 0.826 11.688 8.906 -1.3563 0.4682 1.1970 11859TIP3 H292152 0.936 11.598 8.960 0.7181 0.8032 -2.1824 11860TIP3 OH292153 11.151 0.343 4.354 -0.3209 0.0516 0.5610 11860TIP3 H192154 11.118 0.346 4.443 0.7345 1.5581 0.9371 11860TIP3 H292155 11.216 0.273 4.354 0.3839 0.6902 1.2574 11861TIP3 OH292156 3.909 10.472 2.601 0.0539 -0.6663 -0.3321 11861TIP3 H192157 3.816 10.495 2.608 0.2851 0.3385 -0.4606 11861TIP3 H292158 3.952 10.529 2.665 0.6063 -1.0129 -0.3939 11862TIP3 OH292159 6.173 6.564 0.082 -0.0931 -0.0759 0.3175 11862TIP3 H192160 6.202 6.575 0.172 -0.2433 1.6475 0.1961 11862TIP3 H292161 6.237 6.503 0.043 0.6751 0.1094 1.2584 11863TIP3 OH292162 2.186 5.104 1.780 0.1508 0.0127 0.1254 11863TIP3 H192163 2.132 5.063 1.847 -0.0020 -0.5270 -0.3146 11863TIP3 H292164 2.271 5.117 1.821 0.4993 -1.6357 -0.0014 11864TIP3 OH292165 0.668 5.999 3.470 -0.6097 -0.1899 0.1678 11864TIP3 H192166 0.698 5.910 3.454 -1.4919 -0.5101 0.2371 11864TIP3 H292167 0.668 6.007 3.566 5.1216 1.8740 0.3615 11865TIP3 OH292168 10.009 7.891 3.327 0.0601 -0.1419 0.1885 11865TIP3 H192169 9.981 7.969 3.280 1.0799 0.9268 1.2831 11865TIP3 H292170 9.980 7.905 3.417 1.5377 -0.3122 0.7272 11866TIP3 OH292171 11.020 7.283 3.250 0.0729 0.0738 -0.6015 11866TIP3 H192172 11.029 7.378 3.243 2.5717 0.4131 3.7734 11866TIP3 H292173 10.925 7.269 3.257 -0.3355 2.2242 -1.1087 11867TIP3 OH292174 0.328 0.319 1.145 -0.1962 0.3156 0.2290 11867TIP3 H192175 0.404 0.349 1.095 0.4268 0.0139 0.9602 11867TIP3 H292176 0.272 0.396 1.153 -1.6151 -0.2124 -3.1358 11868TIP3 OH292177 2.809 8.976 2.428 0.7368 0.7880 0.3104 11868TIP3 H192178 2.761 9.058 2.416 -0.8077 -0.2771 -1.4554 11868TIP3 H292179 2.855 8.962 2.345 -0.3677 -0.8905 -0.0703 11869TIP3 OH292180 0.559 10.351 12.009 -0.0732 0.0298 -0.0318 11869TIP3 H192181 0.633 10.390 12.055 0.4178 -0.8399 -0.0822 11869TIP3 H292182 0.521 10.289 12.071 1.5560 -2.3346 -1.2840 11870TIP3 OH292183 0.721 3.201 4.057 0.6016 0.1812 0.3051 11870TIP3 H192184 0.738 3.293 4.039 1.0673 0.0800 0.2172 11870TIP3 H292185 0.803 3.156 4.035 -0.0812 -0.4518 -1.0716 11871TIP3 OH292186 10.316 7.016 11.887 -0.1087 -0.4149 0.0827 11871TIP3 H192187 10.332 6.933 11.841 -1.3190 -0.3869 -0.4191 11871TIP3 H292188 10.221 7.026 11.886 0.0534 1.3915 -0.6060 11872TIP3 OH292189 3.984 1.277 8.505 0.1343 -0.5178 0.1408 11872TIP3 H192190 3.971 1.346 8.570 -3.3209 -0.4672 -0.3934 11872TIP3 H292191 4.003 1.324 8.424 -0.4592 -0.2707 0.1378 11873TIP3 OH292192 5.795 3.130 0.515 -0.4235 0.4017 -0.5621 11873TIP3 H192193 5.812 3.074 0.591 -0.5489 1.0624 -0.0341 11873TIP3 H292194 5.705 3.161 0.529 -0.1911 1.1031 -0.6039 11874TIP3 OH292195 5.131 8.851 9.200 -0.0840 -0.5892 -0.7012 11874TIP3 H192196 5.117 8.842 9.106 1.7392 -1.7640 -0.9220 11874TIP3 H292197 5.170 8.937 9.211 -0.5288 -0.3505 -0.9912 11875TIP3 OH292198 5.773 7.640 10.035 -0.3140 0.2909 0.4319 11875TIP3 H192199 5.831 7.660 9.961 -1.0540 1.8796 0.2460 11875TIP3 H292200 5.765 7.545 10.034 1.0013 0.1598 -0.5236 11876TIP3 OH292201 8.101 4.272 9.803 -0.1820 -0.1968 0.0531 11876TIP3 H192202 8.139 4.357 9.784 -0.0782 -0.2891 -0.1506 11876TIP3 H292203 8.176 4.217 9.827 -0.2057 -0.3351 -0.1913 11877TIP3 OH292204 11.127 4.818 10.752 0.3242 -0.1230 -0.2723 11877TIP3 H192205 11.059 4.763 10.791 -0.5954 0.3451 -1.1648 11877TIP3 H292206 11.143 4.887 10.816 0.2953 -0.4945 0.1385 11878TIP3 OH292207 7.721 10.149 11.332 0.0966 -0.8174 0.5305 11878TIP3 H192208 7.679 10.233 11.355 0.1389 -0.6652 0.0514 11878TIP3 H292209 7.657 10.105 11.276 1.5484 0.4945 -2.3236 11879TIP3 OH292210 7.988 6.228 1.030 -0.2498 0.2499 -0.2278 11879TIP3 H192211 7.952 6.313 1.055 0.0059 -0.2196 1.9208 11879TIP3 H292212 7.962 6.169 1.101 2.8600 -0.5766 0.3606 11880TIP3 OH292213 6.627 4.632 5.193 -0.1344 0.1050 0.1037 11880TIP3 H192214 6.694 4.656 5.129 -0.7156 -0.7346 -0.8545 11880TIP3 H292215 6.611 4.539 5.177 -0.1876 -0.1603 1.5927 11881TIP3 OH292216 7.536 1.719 10.963 -0.0360 -0.8737 0.3999 11881TIP3 H192217 7.486 1.798 10.984 -1.4843 -1.5822 -0.2711 11881TIP3 H292218 7.525 1.663 11.040 -0.1815 -0.9805 0.3022 11882TIP3 OH292219 3.305 7.746 4.870 -0.1763 -0.0405 -0.0038 11882TIP3 H192220 3.391 7.783 4.891 -0.1501 -1.3092 2.4361 11882TIP3 H292221 3.284 7.783 4.784 2.2914 1.1764 -0.1811 11883TIP3 OH292222 2.328 9.942 0.848 -0.4065 -0.1364 0.0969 11883TIP3 H192223 2.263 9.924 0.780 0.2943 1.1802 -0.9870 11883TIP3 H292224 2.338 10.037 0.847 1.0391 -0.2482 0.7048 11884TIP3 OH292225 0.305 7.249 3.166 -0.0375 0.7419 0.1298 11884TIP3 H192226 0.249 7.259 3.090 -1.7845 -1.0529 1.0961 11884TIP3 H292227 0.298 7.332 3.213 -1.4095 0.7833 -0.1136 11885TIP3 OH292228 4.937 3.973 2.610 0.0728 0.7432 0.0630 11885TIP3 H192229 4.925 4.017 2.526 0.4911 1.6937 0.4794 11885TIP3 H292230 5.003 3.906 2.592 -0.2912 0.5318 -0.5012 11886TIP3 OH292231 7.662 2.671 10.614 0.0032 -0.1257 0.6445 11886TIP3 H192232 7.681 2.668 10.708 -0.8971 -0.8478 0.8156 11886TIP3 H292233 7.603 2.597 10.599 -0.4828 0.4431 -0.3454 11887TIP3 OH292234 9.065 5.918 1.774 -0.2282 0.5365 -0.4199 11887TIP3 H192235 9.100 5.959 1.854 -0.3650 -0.9455 0.4328 11887TIP3 H292236 8.979 5.958 1.763 0.5248 2.1416 -0.9368 11888TIP3 OH292237 4.045 3.472 0.037 -0.3634 0.6501 -0.2950 11888TIP3 H192238 4.058 3.547 -0.022 3.8779 1.6049 1.4813 11888TIP3 H292239 4.079 3.397 -0.013 1.5294 1.1494 0.1535 11889TIP3 OH292240 5.418 4.568 9.483 0.2584 -0.3463 0.3227 11889TIP3 H192241 5.510 4.544 9.472 0.6511 0.5949 1.3547 11889TIP3 H292242 5.420 4.645 9.539 -1.2313 -1.1614 1.5921 11890TIP3 OH292243 10.831 1.247 -0.015 0.2464 -0.6240 0.4268 11890TIP3 H192244 10.835 1.316 0.051 -0.4795 -0.5451 0.4021 11890TIP3 H292245 10.922 1.225 -0.032 0.4656 -0.1656 0.9533 11891TIP3 OH292246 1.229 6.651 9.261 0.3026 -0.0441 0.3235 11891TIP3 H192247 1.210 6.594 9.187 -1.5976 -0.4103 1.0396 11891TIP3 H292248 1.143 6.675 9.295 1.1219 0.3727 2.2105 11892TIP3 OH292249 2.689 5.712 4.127 0.0179 0.2044 0.0184 11892TIP3 H192250 2.653 5.707 4.216 0.3794 0.1316 0.1593 11892TIP3 H292251 2.685 5.804 4.104 0.7102 0.3399 0.4311 11893TIP3 OH292252 3.629 2.471 4.098 -0.1149 0.0967 -0.3347 11893TIP3 H192253 3.594 2.497 4.183 -0.4369 2.7205 -1.1739 11893TIP3 H292254 3.724 2.467 4.112 -0.1765 0.3580 0.2060 11894TIP3 OH292255 0.526 7.845 1.033 -0.4396 0.1855 -0.7377 11894TIP3 H192256 0.577 7.913 1.077 -0.2814 -0.5003 0.1608 11894TIP3 H292257 0.507 7.882 0.946 -1.4145 1.8888 0.1379 11895TIP3 OH292258 8.459 2.996 3.175 -0.0247 0.2583 -0.2245 11895TIP3 H192259 8.403 2.923 3.202 -0.4935 0.7967 0.2925 11895TIP3 H292260 8.538 2.954 3.139 -0.4548 -0.5003 -0.2998 11896TIP3 OH292261 9.937 11.043 1.537 0.1912 -0.3558 0.3226 11896TIP3 H192262 9.994 10.990 1.481 0.3458 0.5221 -0.3599 11896TIP3 H292263 9.931 10.993 1.618 -0.1304 -1.7182 -0.5069 11897TIP3 OH292264 8.965 2.417 10.333 0.2923 -0.0848 0.3249 11897TIP3 H192265 9.031 2.404 10.265 0.6452 0.0354 0.6393 11897TIP3 H292266 8.975 2.508 10.359 0.2508 -0.1657 0.6318 11898TIP3 OH292267 3.582 3.596 1.428 -0.8064 0.2854 0.3205 11898TIP3 H192268 3.656 3.536 1.437 -0.7655 0.1051 -1.0118 11898TIP3 H292269 3.595 3.660 1.498 -0.8527 -1.2350 1.7855 11899TIP3 OH292270 11.676 4.801 12.743 0.0772 -0.0247 0.1324 11899TIP3 H192271 11.643 4.891 12.747 0.9753 0.4898 -2.2080 11899TIP3 H292272 11.603 4.747 12.772 -0.4524 1.4367 1.6914 11900TIP3 OH292273 11.534 7.423 3.006 0.2924 -0.0814 -0.1145 11900TIP3 H192274 11.518 7.510 2.971 0.7182 -0.2966 -0.8542 11900TIP3 H292275 11.457 7.405 3.060 0.0976 0.6561 -0.1386 11901TIP3 OH292276 2.564 0.453 10.003 0.5764 -1.2293 -0.2619 11901TIP3 H192277 2.627 0.437 9.933 0.8234 -0.3839 -0.2391 11901TIP3 H292278 2.613 0.435 10.083 1.6561 1.8887 -0.0868 11902TIP3 OH292279 1.637 3.328 11.378 0.0479 0.7665 -0.4271 11902TIP3 H192280 1.630 3.317 11.283 1.5066 1.7095 -0.6756 11902TIP3 H292281 1.713 3.386 11.390 0.4744 -0.0940 1.3539 11903TIP3 OH292282 11.054 8.827 10.645 -0.7558 -0.0037 0.2567 11903TIP3 H192283 11.056 8.923 10.644 -1.2271 0.0135 0.6766 11903TIP3 H292284 11.032 8.803 10.555 -1.1850 0.2995 0.2758 11904TIP3 OH292285 6.438 6.019 0.571 0.2207 -0.1333 0.0859 11904TIP3 H192286 6.384 5.943 0.548 -0.0829 -0.1414 0.8028 11904TIP3 H292287 6.383 6.095 0.550 -0.1476 -0.1441 0.9821 11905TIP3 OH292288 9.021 1.995 10.220 0.3443 -0.8782 -0.4498 11905TIP3 H192289 9.022 1.919 10.162 2.6560 -1.1045 -0.2090 11905TIP3 H292290 9.077 2.059 10.176 -1.4183 0.6828 -0.5647 11906TIP3 OH292291 3.900 5.542 8.675 0.0412 -0.3558 0.2667 11906TIP3 H192292 3.809 5.528 8.700 -0.3843 0.5902 -0.6680 11906TIP3 H292293 3.929 5.457 8.642 -1.3131 -0.1189 -1.7662 11907TIP3 OH292294 1.324 11.437 0.252 -0.7461 0.0554 -0.5115 11907TIP3 H192295 1.312 11.496 0.178 -0.3092 -0.2965 -0.8727 11907TIP3 H292296 1.302 11.489 0.329 -1.1981 0.4256 -0.8907 11908TIP3 OH292297 5.709 10.148 10.119 -0.3917 -0.2451 0.3708 11908TIP3 H192298 5.720 10.210 10.190 -0.8761 0.3715 -0.0836 11908TIP3 H292299 5.706 10.201 10.040 1.7784 -1.0231 -0.3066 11909TIP3 OH292300 7.670 1.902 11.367 -0.0540 -0.1604 0.2753 11909TIP3 H192301 7.636 1.916 11.279 1.4252 0.2541 -0.2546 11909TIP3 H292302 7.642 1.979 11.416 -0.5574 -0.2128 0.0791 11910TIP3 OH292303 6.632 9.142 11.288 0.1658 0.1372 0.2219 11910TIP3 H192304 6.643 9.174 11.199 0.7706 -0.5490 0.0337 11910TIP3 H292305 6.685 9.062 11.291 2.3669 1.5251 1.9459 11911TIP3 OH292306 8.064 3.664 8.367 -0.3043 -0.3358 0.5730 11911TIP3 H192307 8.140 3.717 8.344 -1.4424 0.4688 -1.6593 11911TIP3 H292308 8.092 3.574 8.351 -0.2856 0.0441 -2.0803 11912TIP3 OH292309 9.535 6.658 2.627 -0.5698 -0.1755 0.0600 11912TIP3 H192310 9.496 6.737 2.663 -0.5524 -0.5622 0.9643 11912TIP3 H292311 9.627 6.662 2.656 -0.9574 -1.3406 1.5953 11913TIP3 OH292312 4.884 6.016 0.584 0.2002 0.4219 -0.6178 11913TIP3 H192313 4.884 5.958 0.660 -2.6100 0.3457 -0.5582 11913TIP3 H292314 4.900 5.957 0.510 0.6796 0.1313 -0.2939 11914TIP3 OH292315 4.397 6.592 12.489 0.5724 -0.3209 -0.0949 11914TIP3 H192316 4.411 6.534 12.414 0.1388 -0.3284 -0.1742 11914TIP3 H292317 4.421 6.679 12.457 -1.3465 -0.0101 -0.8410 11915TIP3 OH292318 2.678 10.416 11.961 -0.2811 -0.5488 -0.7754 11915TIP3 H192319 2.597 10.386 11.920 -1.5604 0.1336 1.1007 11915TIP3 H292320 2.682 10.509 11.939 0.6522 -0.8162 -1.8308 11916TIP3 OH292321 7.445 1.849 9.524 -0.0215 0.4707 0.2781 11916TIP3 H192322 7.500 1.790 9.473 0.7591 0.9821 0.5032 11916TIP3 H292323 7.356 1.830 9.495 0.3382 0.2067 -0.7034 11917TIP3 OH292324 0.823 4.823 8.606 0.1568 0.4952 -0.1305 11917TIP3 H192325 0.918 4.823 8.617 0.1387 -1.6365 0.3463 11917TIP3 H292326 0.806 4.901 8.553 2.2241 0.6556 -0.6643 11918TIP3 OH292327 1.573 0.914 12.788 0.4808 0.2179 -0.4611 11918TIP3 H192328 1.644 0.973 12.763 1.7681 -1.6456 -1.4592 11918TIP3 H292329 1.575 0.914 12.883 0.6852 1.4577 -0.4415 11919TIP3 OH292330 7.976 0.492 9.572 0.2267 0.1504 0.1739 11919TIP3 H192331 8.017 0.536 9.498 2.5560 1.4098 2.0727 11919TIP3 H292332 7.892 0.536 9.584 -0.0512 0.1143 -1.4868 11920TIP3 OH292333 4.490 8.564 2.793 0.4474 -0.0548 0.0080 11920TIP3 H192334 4.507 8.589 2.883 0.4975 0.3030 -0.1003 11920TIP3 H292335 4.561 8.605 2.743 0.4333 -0.2696 -0.1914 11921TIP3 OH292336 0.680 8.024 1.906 -0.2296 -0.5175 0.0663 11921TIP3 H192337 0.752 8.030 1.844 -0.9258 -0.2231 -0.7377 11921TIP3 H292338 0.701 7.948 1.961 1.5117 0.5535 0.9442 11922TIP3 OH292339 7.979 5.069 9.217 -0.2778 0.2772 -0.2125 11922TIP3 H192340 7.885 5.085 9.211 -0.2875 0.1082 -0.4975 11922TIP3 H292341 8.019 5.150 9.186 -0.3243 0.5354 0.3789 11923TIP3 OH292342 8.037 8.780 9.638 0.4494 -0.0194 0.5707 11923TIP3 H192343 8.124 8.766 9.674 1.4803 -0.5109 -1.9279 11923TIP3 H292344 8.042 8.748 9.548 -1.4834 2.5128 -0.5802 11924TIP3 OH292345 7.880 6.515 2.319 -0.4503 0.5226 -0.1505 11924TIP3 H192346 7.789 6.486 2.316 -0.4487 0.4681 0.2168 11924TIP3 H292347 7.921 6.460 2.386 -0.2487 0.8239 -0.0212 11925TIP3 OH292348 4.471 7.172 9.633 -0.1051 0.4753 -0.0781 11925TIP3 H192349 4.395 7.176 9.691 -0.0139 1.1139 0.0026 11925TIP3 H292350 4.457 7.241 9.569 0.9614 1.4059 0.6450 11926TIP3 OH292351 2.604 9.520 9.821 0.3302 0.6411 -0.2050 11926TIP3 H192352 2.610 9.468 9.901 0.3755 0.8952 -0.0446 11926TIP3 H292353 2.511 9.521 9.799 0.1143 1.8801 0.7032 11927TIP3 OH292354 5.915 5.019 3.909 0.0042 0.3233 -0.1628 11927TIP3 H192355 5.867 4.981 3.983 1.8618 -0.8187 0.5406 11927TIP3 H292356 5.920 5.112 3.928 2.6529 -0.2454 2.6075 11928TIP3 OH292357 1.634 10.024 12.588 -0.1745 -0.8518 0.7788 11928TIP3 H192358 1.578 10.028 12.665 -1.4949 0.5660 -0.1918 11928TIP3 H292359 1.576 9.991 12.519 -0.0025 1.0759 -0.3503 11929TIP3 OH292360 4.985 8.321 12.277 0.4146 -0.5512 -0.4238 11929TIP3 H192361 4.933 8.253 12.322 2.4871 -2.4103 -0.6587 11929TIP3 H292362 4.936 8.339 12.196 -1.3522 -0.0211 0.7195 11930TIP3 OH292363 6.182 8.142 4.399 0.2517 0.0672 -0.4639 11930TIP3 H192364 6.232 8.126 4.480 0.8247 1.0947 -0.5903 11930TIP3 H292365 6.145 8.230 4.412 -2.2451 -0.9612 -0.0298 11931TIP3 OH292366 6.244 5.587 3.590 -0.2429 0.2307 -0.2094 11931TIP3 H192367 6.318 5.528 3.579 -0.6607 -0.0809 -1.6040 11931TIP3 H292368 6.187 5.543 3.653 1.0972 0.8512 1.4956 11932TIP3 OH292369 11.404 0.680 12.086 0.7906 -0.0524 -0.6149 11932TIP3 H192370 11.490 0.693 12.126 0.4135 -1.0094 0.5532 11932TIP3 H292371 11.416 0.709 11.995 1.7972 1.6672 0.0178 11933TIP3 OH292372 4.051 2.628 12.179 0.0624 -0.2476 0.1204 11933TIP3 H192373 4.057 2.720 12.154 -1.0419 -0.8019 -2.5882 11933TIP3 H292374 3.966 2.600 12.146 0.4613 -2.2921 0.6835 11934TIP3 OH292375 9.314 8.358 10.038 -0.3859 -0.3223 0.0513 11934TIP3 H192376 9.249 8.295 10.069 0.6885 -1.3379 0.2852 11934TIP3 H292377 9.324 8.339 9.945 -1.5277 0.8674 -0.3578 11935TIP3 OH292378 1.349 3.963 12.958 0.0735 0.0826 -0.1563 11935TIP3 H192379 1.260 3.930 12.968 -0.2168 0.9259 0.1785 11935TIP3 H292380 1.343 4.027 12.887 0.2895 0.5510 0.2416 11936TIP3 OH292381 7.582 3.699 4.399 -0.0455 0.1696 -0.9759 11936TIP3 H192382 7.659 3.667 4.446 0.3953 -1.1161 -2.4897 11936TIP3 H292383 7.508 3.659 4.444 -0.1726 3.2571 2.0208 11937TIP3 OH292384 11.886 1.346 0.434 -0.5853 -0.1582 0.6880 11937TIP3 H192385 11.808 1.375 0.387 0.2945 1.4173 0.1460 11937TIP3 H292386 11.959 1.390 0.391 0.4771 -0.4656 2.0911 11938TIP3 OH292387 5.658 6.761 8.598 0.0169 0.1065 0.2473 11938TIP3 H192388 5.578 6.763 8.547 -0.0051 1.2827 0.3092 11938TIP3 H292389 5.716 6.702 8.550 -0.8442 -0.6829 0.1575 11939TIP3 OH292390 0.279 5.376 0.657 0.3335 -0.5096 -0.3009 11939TIP3 H192391 0.225 5.453 0.638 1.6248 0.5392 0.0867 11939TIP3 H292392 0.228 5.325 0.719 1.1616 2.2565 2.9752 11940TIP3 OH292393 6.006 11.603 3.501 -0.4398 0.0936 -0.0320 11940TIP3 H192394 6.080 11.627 3.445 0.1069 0.4850 0.8335 11940TIP3 H292395 5.939 11.570 3.440 0.6809 -0.8979 -0.7871 11941TIP3 OH292396 7.287 2.919 10.915 -0.4144 -0.1589 -0.3713 11941TIP3 H192397 7.353 2.918 10.846 0.1636 4.1950 -0.1235 11941TIP3 H292398 7.205 2.937 10.870 -0.5812 -0.4174 -0.1772 11942TIP3 OH292399 5.383 4.172 0.433 0.1382 -0.6536 0.7558 11942TIP3 H192400 5.453 4.109 0.417 0.4956 -0.1887 0.4703 11942TIP3 H292401 5.308 4.139 0.384 0.5383 -0.4786 0.0129 11943TIP3 OH292402 8.057 0.705 3.448 0.3712 0.4614 0.4664 11943TIP3 H192403 8.062 0.782 3.391 0.1445 0.0814 -0.0723 11943TIP3 H292404 8.113 0.640 3.405 -0.4593 -0.1110 0.2216 11944TIP3 OH292405 0.842 10.077 8.875 -0.7266 0.1918 0.1435 11944TIP3 H192406 0.909 10.022 8.834 -0.0896 0.1786 1.1730 11944TIP3 H292407 0.805 10.023 8.945 -2.1975 0.0077 -0.7153 11945TIP3 OH292408 2.777 0.628 2.336 -0.4928 -0.1424 0.1282 11945TIP3 H192409 2.788 0.611 2.242 -0.9682 -1.2160 0.2430 11945TIP3 H292410 2.696 0.678 2.342 -0.2931 0.2081 -0.0528 11946TIP3 OH292411 1.246 6.535 12.278 -0.3996 -0.5668 0.0987 11946TIP3 H192412 1.334 6.573 12.276 -0.6122 -0.0838 -0.5747 11946TIP3 H292413 1.256 6.449 12.236 -0.4757 0.0317 -1.2165 11947TIP3 OH292414 10.298 10.804 8.343 0.0214 -0.0432 -0.4767 11947TIP3 H192415 10.308 10.852 8.426 0.0381 -1.9319 0.6767 11947TIP3 H292416 10.203 10.796 8.333 0.0185 -1.3655 0.3528 11948TIP3 OH292417 6.814 1.289 1.627 0.1727 0.4327 0.5216 11948TIP3 H192418 6.827 1.380 1.656 -0.0934 0.3646 0.8694 11948TIP3 H292419 6.848 1.287 1.538 0.5005 0.7918 0.6354 11949TIP3 OH292420 8.980 10.962 9.015 0.2043 0.0610 0.3896 11949TIP3 H192421 8.918 10.892 8.990 1.2236 -0.2102 -1.5401 11949TIP3 H292422 9.061 10.915 9.035 0.6865 0.6387 -0.2070 11950TIP3 OH292423 9.082 6.510 10.101 0.6603 -0.1118 0.5724 11950TIP3 H192424 8.994 6.545 10.113 -0.0740 -1.3997 -0.7021 11950TIP3 H292425 9.102 6.528 10.009 0.7793 -1.7644 0.2309 11951TIP3 OH292426 0.779 8.148 3.283 -0.5056 -0.1244 0.4491 11951TIP3 H192427 0.687 8.132 3.302 -0.6423 1.8240 1.6210 11951TIP3 H292428 0.779 8.189 3.196 -0.9027 1.1484 1.0259 11952TIP3 OH292429 2.514 6.041 9.383 -0.2274 0.4204 -0.0854 11952TIP3 H192430 2.553 6.125 9.358 0.0146 0.3944 0.1807 11952TIP3 H292431 2.463 6.061 9.462 -0.3259 0.3537 -0.1320 11953TIP3 OH292432 10.939 1.940 1.776 0.4455 -0.0725 -0.0470 11953TIP3 H192433 10.904 1.985 1.853 -0.1540 -0.0110 -0.3485 11953TIP3 H292434 10.904 1.988 1.702 0.9517 -0.1858 -0.3621 11954TIP3 OH292435 5.018 8.122 9.390 -0.3013 -0.6546 0.2458 11954TIP3 H192436 4.951 8.163 9.445 0.9957 -0.0855 1.4537 11954TIP3 H292437 5.021 8.031 9.420 -0.7890 -0.7829 -0.0812 11955TIP3 OH292438 4.437 6.815 9.286 -0.0112 -0.4559 -0.2482 11955TIP3 H192439 4.509 6.861 9.329 -0.5907 -0.2696 0.5454 11955TIP3 H292440 4.368 6.811 9.352 -0.2446 -1.8288 -0.5478 11956TIP3 OH292441 10.993 10.969 0.954 -0.1446 -0.0957 -0.1073 11956TIP3 H192442 10.928 10.921 0.903 -1.0976 1.3189 -0.2817 11956TIP3 H292443 10.975 11.062 0.935 0.7528 0.3930 1.2518 11957TIP3 OH292444 3.328 11.231 0.334 -0.0437 -0.2765 -1.1919 11957TIP3 H192445 3.320 11.200 0.424 -0.2200 2.0515 -0.3495 11957TIP3 H292446 3.379 11.163 0.290 -1.9040 -2.5861 0.0346 11958TIP3 OH292447 9.759 3.936 4.266 0.3490 -0.1717 -0.4505 11958TIP3 H192448 9.794 3.962 4.352 -2.5636 1.0865 0.4873 11958TIP3 H292449 9.796 3.999 4.205 -0.3696 1.2792 0.5448 11959TIP3 OH292450 2.932 6.801 9.380 -0.4396 -0.2478 0.0959 11959TIP3 H192451 2.991 6.783 9.307 -1.4242 -1.0767 -0.5242 11959TIP3 H292452 2.881 6.721 9.390 0.7583 -0.7871 2.7754 11960TIP3 OH292453 2.689 11.596 4.985 -0.1616 -0.3674 0.5020 11960TIP3 H192454 2.726 11.569 5.069 -0.1757 -1.0097 0.3086 11960TIP3 H292455 2.596 11.610 5.002 -0.1627 -0.4908 0.5944 11961TIP3 OH292456 2.915 10.657 12.153 -0.1732 -0.0548 0.1685 11961TIP3 H192457 2.942 10.577 12.108 -1.9692 -0.0142 -1.0880 11961TIP3 H292458 2.951 10.649 12.241 -0.5850 -2.4143 0.1713 11962TIP3 OH292459 4.167 5.624 9.535 -0.2165 0.6913 0.8511 11962TIP3 H192460 4.147 5.710 9.574 0.7297 1.5482 -0.4530 11962TIP3 H292461 4.205 5.574 9.607 0.2692 1.7772 1.3816 11963TIP3 OH292462 7.888 6.544 1.482 -0.3105 0.3873 0.1516 11963TIP3 H192463 7.833 6.605 1.433 -1.7393 0.9856 2.3347 11963TIP3 H292464 7.950 6.510 1.418 -2.3923 0.6836 -2.1742 11964TIP3 OH292465 7.354 11.194 8.697 0.2260 0.0179 -0.5243 11964TIP3 H192466 7.279 11.253 8.691 0.6049 0.5581 -0.0918 11964TIP3 H292467 7.329 11.118 8.645 0.0299 0.8865 -1.7432 11965TIP3 OH292468 8.226 8.320 4.676 -0.6320 -0.2029 -0.0353 11965TIP3 H192469 8.263 8.389 4.622 1.3808 -0.4525 0.9344 11965TIP3 H292470 8.131 8.330 4.666 -0.3850 2.1067 -0.6334 11966TIP3 OH292471 0.407 0.283 4.266 0.2297 0.1867 -0.3870 11966TIP3 H192472 0.354 0.235 4.330 -0.3690 2.1054 0.6391 11966TIP3 H292473 0.486 0.308 4.314 0.5379 0.2249 -0.9067 11967TIP3 OH292474 6.373 6.433 12.894 0.1094 0.4564 -0.5117 11967TIP3 H192475 6.433 6.360 12.905 -0.5601 0.0507 0.5701 11967TIP3 H292476 6.429 6.510 12.882 0.8153 -0.0691 -0.5849 11968TIP3 OH292477 4.880 6.099 12.374 -0.0110 -0.3626 -0.3575 11968TIP3 H192478 4.861 6.167 12.310 -0.1893 0.0301 0.1106 11968TIP3 H292479 4.970 6.073 12.355 -0.1770 -0.5106 -1.0002 11969TIP3 OH292480 10.881 9.789 1.929 -0.2587 -0.4009 -0.0275 11969TIP3 H192481 10.942 9.735 1.879 -0.1928 -0.1031 -0.2732 11969TIP3 H292482 10.886 9.875 1.888 -0.5387 -0.2684 0.2111 11970TIP3 OH292483 8.925 8.253 8.624 -0.6482 0.2894 0.3119 11970TIP3 H192484 8.835 8.244 8.592 -0.1158 -1.1105 -0.9291 11970TIP3 H292485 8.968 8.309 8.559 -0.3343 -0.0462 0.2220 11971TIP3 OH292486 10.780 11.367 2.547 0.2575 0.1465 0.1392 11971TIP3 H192487 10.791 11.335 2.458 -1.5262 0.1817 -0.1243 11971TIP3 H292488 10.686 11.380 2.557 0.5508 1.5296 1.5604 11972TIP3 OH292489 9.407 10.249 3.984 0.5184 0.2093 0.5396 11972TIP3 H192490 9.393 10.200 4.065 1.5056 -0.0258 0.5815 11972TIP3 H292491 9.499 10.236 3.963 0.8671 2.1452 0.6246 11973TIP3 OH292492 10.698 6.352 0.055 0.1563 0.2841 -0.2545 11973TIP3 H192493 10.675 6.270 0.010 -0.1268 -0.0526 0.4983 11973TIP3 H292494 10.646 6.419 0.010 2.2112 0.4896 -2.5372 11974TIP3 OH292495 6.826 1.197 0.085 -0.8396 0.0265 -0.0295 11974TIP3 H192496 6.803 1.182 -0.006 -0.7701 0.2630 -0.0886 11974TIP3 H292497 6.857 1.288 0.087 -1.8692 0.3797 0.4351 11975TIP3 OH292498 0.763 5.849 12.634 -0.2760 -0.5905 0.3058 11975TIP3 H192499 0.849 5.876 12.602 0.5858 -0.4106 2.5819 11975TIP3 H292500 0.774 5.757 12.656 -0.7599 -0.6520 0.2862 11976TIP3 OH292501 2.758 11.214 11.239 0.2963 -0.0628 0.5207 11976TIP3 H192502 2.711 11.162 11.174 1.0477 1.1941 -1.0830 11976TIP3 H292503 2.837 11.164 11.257 -1.0486 -1.6800 2.4705 11977TIP3 OH292504 6.133 7.986 3.902 0.3070 -0.6103 0.8665 11977TIP3 H192505 6.169 7.984 3.813 1.8021 1.1363 1.3779 11977TIP3 H292506 6.045 8.022 3.891 -0.4815 -2.6425 -0.1178 11978TIP3 OH292507 11.181 11.257 3.758 0.2151 0.6648 0.4734 11978TIP3 H192508 11.191 11.313 3.681 1.6052 -0.7961 -0.4674 11978TIP3 H292509 11.270 11.230 3.780 -0.2146 0.5965 2.2878 11979TIP3 OH292510 0.084 10.783 2.593 -0.4682 0.0257 0.4094 11979TIP3 H192511 0.068 10.872 2.627 1.6771 -0.2808 2.4709 11979TIP3 H292512 0.179 10.776 2.589 -0.5163 -2.7182 1.9097 11980TIP3 OH292513 6.487 0.507 2.448 0.5892 -0.1958 0.7688 11980TIP3 H192514 6.572 0.535 2.481 0.5342 -1.8446 2.4538 11980TIP3 H292515 6.436 0.488 2.527 -2.0854 2.6416 -0.0686 11981TIP3 OH292516 6.612 7.947 10.810 0.4189 -0.4438 -0.2421 11981TIP3 H192517 6.587 8.000 10.886 4.2883 -2.0739 2.5029 11981TIP3 H292518 6.628 8.011 10.741 -2.5670 1.1737 0.3910 11982TIP3 OH292519 3.614 0.825 4.227 -0.6806 -0.1337 0.4735 11982TIP3 H192520 3.687 0.817 4.287 0.4624 1.0454 -0.6887 11982TIP3 H292521 3.621 0.748 4.170 0.7548 0.8544 -0.7447 11983TIP3 OH292522 1.213 6.337 9.233 -0.0915 0.4124 -0.4965 11983TIP3 H192523 1.118 6.337 9.226 -0.2179 -1.0573 0.6337 11983TIP3 H292524 1.243 6.287 9.157 -0.3057 -0.0504 -0.2827 11984TIP3 OH292525 5.233 5.957 2.579 0.4828 -0.0213 0.3952 11984TIP3 H192526 5.254 6.046 2.552 1.8205 -0.5069 -0.3006 11984TIP3 H292527 5.250 5.904 2.500 2.2431 -1.2033 1.4915 11985TIP3 OH292528 7.754 1.523 1.525 0.1433 -0.2653 -0.2865 11985TIP3 H192529 7.698 1.580 1.579 0.7498 -0.6423 0.7722 11985TIP3 H292530 7.794 1.582 1.462 0.1437 0.3579 0.2801 11986TIP3 OH292531 7.305 4.954 4.783 0.6323 -0.2768 -0.1360 11986TIP3 H192532 7.281 4.896 4.855 1.0851 2.1302 2.1189 11986TIP3 H292533 7.245 5.028 4.792 1.1001 0.3564 -1.9146 11987TIP3 OH292534 11.594 0.552 3.596 -0.3940 -0.3919 -0.1321 11987TIP3 H192535 11.536 0.490 3.551 -1.7822 0.3846 0.5268 11987TIP3 H292536 11.639 0.499 3.662 -0.4088 -0.9903 -0.5900 11988TIP3 OH292537 6.639 8.651 0.850 0.3451 0.1609 0.1782 11988TIP3 H192538 6.700 8.635 0.778 -0.2696 -0.3038 -0.2427 11988TIP3 H292539 6.628 8.746 0.852 0.8776 0.2259 0.0921 11989TIP3 OH292540 9.590 9.948 11.893 0.2660 -0.3795 -0.4735 11989TIP3 H192541 9.574 10.042 11.891 -1.4177 -0.6384 -1.7499 11989TIP3 H292542 9.522 9.914 11.952 0.6462 -0.8454 -0.2938 11990TIP3 OH292543 7.287 4.249 11.466 -0.2562 -0.0553 -0.0204 11990TIP3 H192544 7.280 4.337 11.427 -0.9520 0.2327 0.7156 11990TIP3 H292545 7.318 4.265 11.555 2.0144 -0.7659 -0.6365 11991TIP3 OH292546 3.577 7.350 1.310 -0.2161 -0.0135 0.0485 11991TIP3 H192547 3.528 7.339 1.392 -0.6403 -1.5282 -0.3632 11991TIP3 H292548 3.515 7.326 1.242 0.2618 0.8381 -0.6998 11992TIP3 OH292549 1.676 6.182 2.034 0.4143 0.1147 -0.0757 11992TIP3 H192550 1.720 6.264 2.054 0.2345 0.1427 0.2174 11992TIP3 H292551 1.650 6.147 2.119 -2.8908 1.6311 -0.2681 11993TIP3 OH292552 8.203 7.602 9.010 0.3444 0.0336 -0.1338 11993TIP3 H192553 8.147 7.546 9.063 0.1838 -0.2384 -0.5840 11993TIP3 H292554 8.213 7.682 9.062 1.0004 -0.5966 0.7594 11994TIP3 OH292555 10.968 7.514 2.525 -0.0461 -0.8268 -0.5457 11994TIP3 H192556 11.030 7.443 2.544 0.0546 -1.0299 -1.5841 11994TIP3 H292557 10.893 7.470 2.487 0.6143 -0.2643 -2.5952 11995TIP3 OH292558 1.696 6.619 8.630 0.2533 -0.4952 0.5212 11995TIP3 H192559 1.689 6.572 8.547 -0.8926 -0.2282 0.4610 11995TIP3 H292560 1.640 6.569 8.690 -0.9790 0.7687 0.4578 11996TIP3 OH292561 4.486 4.367 2.029 -0.6156 -0.0278 -0.5755 11996TIP3 H192562 4.432 4.438 2.062 0.4290 0.0506 1.0804 11996TIP3 H292563 4.527 4.404 1.950 0.7170 1.6343 0.8113 11997TIP3 OH292564 0.821 5.160 9.183 -0.2165 -0.7546 0.2383 11997TIP3 H192565 0.765 5.235 9.206 1.2021 -0.3619 2.8627 11997TIP3 H292566 0.791 5.089 9.239 1.5310 -0.6597 1.3825 11998TIP3 OH292567 3.127 5.350 11.584 -0.4147 -0.4975 -0.5614 11998TIP3 H192568 3.140 5.290 11.657 -0.0916 -0.6341 -0.7271 11998TIP3 H292569 3.116 5.436 11.624 0.6878 -0.4256 -0.3933 11999TIP3 OH292570 11.348 3.870 9.956 -0.3507 -0.1195 -0.8695 11999TIP3 H192571 11.390 3.858 10.042 -0.2866 -4.3200 -1.2573 11999TIP3 H292572 11.404 3.931 9.910 0.6293 0.8458 1.4598 12000TIP3 OH292573 0.580 10.861 1.877 -0.1609 -0.2422 0.4483 12000TIP3 H192574 0.592 10.851 1.971 -2.0231 -0.2649 0.7205 12000TIP3 H292575 0.572 10.771 1.844 -1.3421 -0.2048 0.5742 12001TIP3 OH292576 11.804 11.363 11.548 0.0551 0.3498 0.2314 12001TIP3 H192577 11.822 11.369 11.455 -0.4667 -2.2898 -0.1138 12001TIP3 H292578 11.857 11.289 11.579 -1.0047 0.1321 1.6630 12002TIP3 OH292579 5.043 10.170 11.330 0.4315 0.3697 -0.1526 12002TIP3 H192580 5.110 10.103 11.316 -0.7939 -0.9297 -0.0203 12002TIP3 H292581 5.040 10.183 11.425 -0.0377 -0.1552 -0.0910 12003TIP3 OH292582 5.472 9.879 12.112 -0.4682 -0.1910 -0.3364 12003TIP3 H192583 5.475 9.970 12.141 -1.7620 -0.2452 0.0297 12003TIP3 H292584 5.455 9.829 12.192 -1.7989 -0.5571 -0.8257 12004TIP3 OH292585 10.968 1.405 8.361 0.7394 -0.4104 -0.0840 12004TIP3 H192586 11.041 1.382 8.304 2.3244 1.9580 0.8220 12004TIP3 H292587 10.942 1.493 8.333 -2.3811 -1.4819 -0.9036 12005TIP3 OH292588 9.651 7.031 10.489 0.3468 -0.3719 -0.2606 12005TIP3 H192589 9.565 7.063 10.518 -0.3849 -2.1864 -0.2668 12005TIP3 H292590 9.670 7.081 10.410 -1.6821 -1.2716 -1.4102 12006TIP3 OH292591 10.142 4.780 8.876 0.0553 -0.3421 -0.7166 12006TIP3 H192592 10.170 4.746 8.791 0.6949 1.8952 -1.5004 12006TIP3 H292593 10.222 4.780 8.929 0.7648 2.2826 -1.6224 12007TIP3 OH292594 4.834 4.021 8.255 -0.1667 -0.1096 -0.3007 12007TIP3 H192595 4.891 3.979 8.319 -0.5047 -0.5845 -0.3062 12007TIP3 H292596 4.746 4.007 8.288 -0.2803 0.9189 -0.1150 12008TIP3 OH292597 0.773 10.495 1.554 0.0262 0.0066 0.0712 12008TIP3 H192598 0.797 10.518 1.644 1.0159 -1.4578 0.2135 12008TIP3 H292599 0.722 10.570 1.523 -0.7049 0.3614 1.9835 12009TIP3 OH292600 7.929 3.910 12.051 -0.0825 -0.2229 -0.5129 12009TIP3 H192601 7.975 3.993 12.042 -0.0222 -0.4243 -2.2919 12009TIP3 H292602 7.880 3.919 12.133 -0.5272 1.7917 -0.9522 12010TIP3 OH292603 6.514 4.128 4.319 -0.3628 0.0323 0.1745 12010TIP3 H192604 6.595 4.166 4.284 -0.9684 0.9184 -0.3198 12010TIP3 H292605 6.543 4.069 4.388 0.7348 -0.0215 -0.3033 12011TIP3 OH292606 11.290 1.472 8.765 -0.0003 0.0203 -0.0115 12011TIP3 H192607 11.209 1.509 8.800 -0.2178 0.1441 -0.6339 12011TIP3 H292608 11.275 1.465 8.671 1.3135 1.6399 -0.3896 12012TIP3 OH292609 7.599 6.397 10.438 0.1512 -0.3381 0.1827 12012TIP3 H192610 7.612 6.310 10.475 0.7532 -0.0473 0.6740 12012TIP3 H292611 7.542 6.441 10.501 -1.5591 -0.9093 -0.9032 12013TIP3 OH292612 1.288 1.947 9.522 -0.0407 -0.1330 -0.0054 12013TIP3 H192613 1.364 2.000 9.500 -0.1980 0.6283 1.1762 12013TIP3 H292614 1.285 1.880 9.455 0.0612 1.4525 -1.6855 12014TIP3 OH292615 1.069 10.633 2.335 -0.6006 -0.2234 0.0807 12014TIP3 H192616 1.097 10.707 2.280 1.5316 -1.0960 -0.1282 12014TIP3 H292617 1.007 10.671 2.397 2.1291 2.3484 1.5203 12015TIP3 OH292618 0.140 0.729 2.956 0.3777 0.5122 -0.9002 12015TIP3 H192619 0.050 0.724 2.988 0.0881 0.1361 -1.7464 12015TIP3 H292620 0.135 0.700 2.865 1.3170 0.7306 -1.0344 12016TIP3 OH292621 5.789 1.653 2.548 0.1305 -0.5726 0.1023 12016TIP3 H192622 5.750 1.567 2.564 -0.0341 -0.5054 0.0706 12016TIP3 H292623 5.756 1.709 2.618 0.5040 -0.6163 0.3135 12017TIP3 OH292624 6.695 3.433 3.442 -0.4889 -0.1752 -0.0985 12017TIP3 H192625 6.740 3.472 3.367 -0.2783 -0.6674 -0.2339 12017TIP3 H292626 6.612 3.402 3.407 0.6162 -2.6299 -0.7244 12018TIP3 OH292627 3.170 9.623 12.566 -0.0596 -0.3160 0.0473 12018TIP3 H192628 3.089 9.643 12.612 0.5848 1.2593 0.5498 12018TIP3 H292629 3.240 9.643 12.629 0.8272 1.4152 -1.3928 12019TIP3 OH292630 4.019 3.289 12.356 -0.2805 -0.1716 0.0455 12019TIP3 H192631 4.004 3.356 12.289 2.2363 0.5524 0.0821 12019TIP3 H292632 4.084 3.327 12.414 -0.7081 -1.6817 1.5945 12020TIP3 OH292633 2.901 7.020 4.646 -0.3799 0.2314 -0.2295 12020TIP3 H192634 2.961 7.045 4.716 -0.8392 1.2464 -0.1700 12020TIP3 H292635 2.839 6.961 4.689 -0.5058 0.6416 0.1740 12021TIP3 OH292636 9.017 6.438 11.016 -0.0450 0.1249 0.0185 12021TIP3 H192637 8.995 6.405 11.103 0.7009 -0.1678 0.1048 12021TIP3 H292638 8.985 6.528 11.015 1.1042 0.5667 1.0607 12022TIP3 OH292639 1.777 6.644 12.591 -0.1104 0.7302 -0.3590 12022TIP3 H192640 1.693 6.601 12.607 0.0068 0.2107 -1.0944 12022TIP3 H292641 1.774 6.723 12.645 -1.7036 1.5260 -1.5427 12023TIP3 OH292642 5.553 7.228 4.526 -0.1809 0.3606 0.7839 12023TIP3 H192643 5.559 7.282 4.604 2.2976 -0.0951 0.9714 12023TIP3 H292644 5.588 7.282 4.456 -0.1731 -0.0600 0.4588 12024TIP3 OH292645 3.162 11.488 10.261 0.4756 -0.1308 0.7065 12024TIP3 H192646 3.244 11.483 10.310 1.8448 -0.6584 -1.5307 12024TIP3 H292647 3.141 11.397 10.240 0.1605 0.1211 -0.0952 12025TIP3 OH292648 11.333 5.205 1.000 -0.3380 0.1676 0.1363 12025TIP3 H192649 11.333 5.113 0.973 -0.6818 0.4377 -0.8578 12025TIP3 H292650 11.249 5.217 1.044 -2.0090 0.8264 -2.9317 12026TIP3 OH292651 1.519 6.124 10.115 0.1754 -0.5891 0.6486 12026TIP3 H192652 1.450 6.164 10.062 1.1447 -0.5426 -0.6465 12026TIP3 H292653 1.590 6.188 10.115 1.5140 -1.9733 -0.9453 12027TIP3 OH292654 3.615 9.687 0.107 -0.2682 0.3042 0.7534 12027TIP3 H192655 3.710 9.692 0.121 -0.3643 2.8444 1.0403 12027TIP3 H292656 3.577 9.698 0.194 -0.8296 -0.0419 0.5581 12028TIP3 OH292657 4.090 6.004 10.726 0.2161 -0.0927 -0.3517 12028TIP3 H192658 4.012 6.024 10.674 1.1669 -2.2852 -2.8661 12028TIP3 H292659 4.063 5.932 10.783 0.6076 -1.6373 -2.0393 12029TIP3 OH292660 9.769 0.096 9.200 0.3324 -0.3627 -0.2736 12029TIP3 H192661 9.721 0.015 9.217 0.6561 -0.6693 -0.7669 12029TIP3 H292662 9.860 0.075 9.224 0.6466 -0.5471 -1.5422 12030TIP3 OH292663 5.658 9.750 3.015 -0.5318 0.3475 0.7286 12030TIP3 H192664 5.671 9.834 2.972 -0.6893 -0.8337 -1.8526 12030TIP3 H292665 5.563 9.735 3.010 -0.5243 0.0649 1.2988 12031TIP3 OH292666 6.139 8.930 9.931 -0.4546 -0.3661 -0.2263 12031TIP3 H192667 6.179 8.917 10.017 -1.7851 0.7667 0.6021 12031TIP3 H292668 6.047 8.909 9.944 -1.0650 1.6771 -0.8564 12032TIP3 OH292669 0.125 0.222 3.076 0.1010 -0.1762 0.3632 12032TIP3 H192670 0.144 0.146 3.021 3.1427 1.3532 -0.9108 12032TIP3 H292671 0.110 0.293 3.014 -0.0953 0.8245 1.5200 12033TIP3 OH292672 9.222 11.511 9.355 -0.0229 -0.0391 0.2859 12033TIP3 H192673 9.309 11.511 9.315 0.1053 0.5237 0.5528 12033TIP3 H292674 9.176 11.439 9.313 0.3682 0.0529 -0.3134 12034TIP3 OH292675 0.865 10.474 0.140 -0.3472 0.2562 0.1966 12034TIP3 H192676 0.792 10.413 0.140 -1.4495 1.5225 -0.4790 12034TIP3 H292677 0.845 10.536 0.211 -0.1478 0.8527 -0.2599 12035TIP3 OH292678 5.465 4.016 10.642 0.0992 0.2393 0.0466 12035TIP3 H192679 5.439 3.926 10.661 1.2066 -0.1458 -0.1724 12035TIP3 H292680 5.422 4.068 10.710 1.8506 -0.8113 2.0965 12036TIP3 OH292681 0.183 2.974 2.443 -0.3461 0.2686 0.3412 12036TIP3 H192682 0.119 2.972 2.373 -0.9291 1.4484 0.8047 12036TIP3 H292683 0.197 3.068 2.460 1.1912 0.0371 0.5280 12037TIP3 OH292684 8.293 0.545 12.876 -0.3607 1.1764 0.1838 12037TIP3 H192685 8.270 0.636 12.893 -0.9945 0.9834 0.3617 12037TIP3 H292686 8.225 0.494 12.919 -1.1099 0.6489 -1.5075 12038TIP3 OH292687 2.386 1.305 8.498 0.1840 0.2084 -0.7358 12038TIP3 H192688 2.325 1.372 8.467 0.3097 0.0096 -1.4439 12038TIP3 H292689 2.471 1.331 8.461 0.1132 -0.6756 -1.5466 12039TIP3 OH292690 2.910 7.220 0.570 0.6669 0.3113 -0.2191 12039TIP3 H192691 2.964 7.180 0.637 0.7356 0.7896 0.0161 12039TIP3 H292692 2.844 7.154 0.549 1.8204 -0.6007 -1.0945 12040TIP3 OH292693 6.346 5.668 9.496 0.1424 -0.3175 -0.1131 12040TIP3 H192694 6.382 5.729 9.561 1.3549 -1.1103 -0.0270 12040TIP3 H292695 6.421 5.642 9.443 -0.4648 -1.3110 -0.5043 12041TIP3 OH292696 6.826 10.367 10.214 0.3637 -0.0443 0.5413 12041TIP3 H192697 6.917 10.396 10.221 0.6049 -0.5952 -0.2674 12041TIP3 H292698 6.792 10.412 10.137 -0.1767 0.4664 1.0628 12042TIP3 OH292699 0.493 11.482 0.315 0.0872 -0.1855 -0.4353 12042TIP3 H192700 0.436 11.448 0.384 0.7602 -1.6025 -0.5373 12042TIP3 H292701 0.467 11.433 0.236 -1.1040 1.8465 -1.3812 12043TIP3 OH292702 9.272 2.142 3.356 0.2870 0.2187 -0.2055 12043TIP3 H192703 9.269 2.048 3.335 1.4699 -0.0096 0.5294 12043TIP3 H292704 9.252 2.186 3.273 -0.5608 -0.6755 -0.4938 12044TIP3 OH292705 1.228 5.250 4.484 0.3939 0.6060 -0.0776 12044TIP3 H192706 1.297 5.187 4.504 -0.2077 -0.2527 -0.6297 12044TIP3 H292707 1.219 5.302 4.564 1.9119 0.9721 -0.1262 12045TIP3 OH292708 11.443 8.305 2.937 0.3601 -0.3725 -0.5800 12045TIP3 H192709 11.408 8.231 2.889 -2.2017 -1.1097 2.1195 12045TIP3 H292710 11.458 8.272 3.026 0.9667 1.8359 0.2174 12046TIP3 OH292711 7.442 9.804 2.673 0.8191 0.4176 -0.7366 12046TIP3 H192712 7.484 9.890 2.681 1.3962 0.2326 -1.5629 12046TIP3 H292713 7.406 9.803 2.584 -1.2289 0.6674 0.0353 12047TIP3 OH292714 8.089 6.235 12.558 -0.2061 0.9157 0.8450 12047TIP3 H192715 8.115 6.207 12.646 0.2439 -0.1696 0.3862 12047TIP3 H292716 8.146 6.309 12.538 1.7194 -0.6403 0.3580 12048TIP3 OH292717 7.085 4.578 3.880 0.5590 -0.4376 0.3175 12048TIP3 H192718 7.093 4.497 3.830 -0.4191 -1.0966 1.1985 12048TIP3 H292719 6.991 4.594 3.886 0.6656 -0.1448 1.5525 12049TIP3 OH292720 11.114 3.203 2.045 -0.2049 0.3759 -0.2775 12049TIP3 H192721 11.169 3.244 2.113 -1.0540 2.7271 -0.9199 12049TIP3 H292722 11.175 3.186 1.973 0.3715 -0.5865 0.4008 12050TIP3 OH292723 10.561 7.095 10.243 0.9861 -0.4204 0.0408 12050TIP3 H192724 10.548 7.001 10.256 -1.2218 -0.2035 -0.2174 12050TIP3 H292725 10.480 7.135 10.273 1.8689 1.4302 0.1093 12051TIP3 OH292726 7.651 6.427 1.566 -1.6171 0.2699 -0.1582 12051TIP3 H192727 7.736 6.427 1.523 -1.1529 -0.0316 0.7346 12051TIP3 H292728 7.607 6.348 1.534 -1.1815 -0.0820 0.1151 12052TIP3 OH292729 3.302 8.934 10.071 0.0712 1.1822 -0.5831 12052TIP3 H192730 3.275 8.893 10.153 -1.0158 1.1911 -0.9146 12052TIP3 H292731 3.395 8.912 10.063 0.0224 0.5704 0.2868 12053TIP3 OH292732 2.076 1.206 4.710 -0.1152 -0.4455 0.6712 12053TIP3 H192733 2.073 1.150 4.787 2.4027 -1.6480 -0.0120 12053TIP3 H292734 2.169 1.221 4.694 -0.5620 0.2247 -1.8032 12054TIP3 OH292735 11.818 7.112 8.970 -0.4402 -0.8021 -0.1003 12054TIP3 H192736 11.798 7.193 8.923 -1.6632 -0.6934 0.5396 12054TIP3 H292737 11.835 7.141 9.060 1.1397 -1.0735 -0.2877 12055TIP3 OH292738 5.649 3.337 2.361 -0.1132 -0.3505 0.3691 12055TIP3 H192739 5.614 3.426 2.359 0.4393 -0.1185 0.7952 12055TIP3 H292740 5.619 3.298 2.279 -1.0727 -0.0519 0.5686 12056TIP3 OH292741 8.972 9.200 2.362 0.3622 0.2239 0.0172 12056TIP3 H192742 8.976 9.256 2.284 -1.9095 1.2460 0.5484 12056TIP3 H292743 8.882 9.166 2.362 0.8895 -1.2621 1.2075 12057TIP3 OH292744 11.688 1.158 4.164 0.0037 -0.0883 0.7407 12057TIP3 H192745 11.611 1.106 4.187 -0.0168 -0.2118 0.3982 12057TIP3 H292746 11.704 1.212 4.242 -0.2851 -0.2318 0.9041 12058TIP3 OH292747 5.397 9.254 11.931 0.3719 0.0291 0.2299 12058TIP3 H192748 5.423 9.275 12.021 -1.4740 0.9138 0.6115 12058TIP3 H292749 5.308 9.219 11.940 0.8920 -1.7967 -1.0832 12059TIP3 OH292750 10.454 6.303 1.669 -0.0219 -0.0700 0.2935 12059TIP3 H192751 10.451 6.232 1.732 -3.6056 -0.1386 0.2293 12059TIP3 H292752 10.448 6.383 1.721 -1.5742 -0.0751 0.1572 12060TIP3 OH292753 9.169 0.817 0.994 -0.6350 -0.4002 0.5751 12060TIP3 H192754 9.093 0.758 0.989 -0.0650 -1.0694 -2.1204 12060TIP3 H292755 9.243 0.762 0.969 0.2912 0.8984 0.3568 12061TIP3 OH292756 9.392 6.426 0.406 -0.0802 -0.0697 -0.2152 12061TIP3 H192757 9.451 6.486 0.452 1.4246 -0.4861 -1.5095 12061TIP3 H292758 9.431 6.340 0.418 -1.1603 -0.5384 0.0012 12062TIP3 OH292759 1.065 1.759 12.903 -0.3531 0.8320 0.0735 12062TIP3 H192760 1.055 1.721 12.815 0.2889 -2.7728 1.3831 12062TIP3 H292761 0.976 1.764 12.937 -0.4650 0.5257 -0.1651 12063TIP3 OH292762 6.665 2.608 2.084 -0.2136 -0.2418 0.4620 12063TIP3 H192763 6.721 2.686 2.077 -0.2730 -0.1777 0.6700 12063TIP3 H292764 6.646 2.584 1.994 -1.7189 1.0976 0.3852 12064TIP3 OH292765 3.545 11.095 1.209 -0.2984 -0.7641 -0.4170 12064TIP3 H192766 3.630 11.075 1.247 -0.0233 1.4984 0.2577 12064TIP3 H292767 3.515 11.011 1.174 1.1216 -2.1312 1.4267 12065TIP3 OH292768 10.812 8.861 11.133 -0.6920 -0.0197 -0.2611 12065TIP3 H192769 10.857 8.777 11.125 -2.3760 -0.9249 -0.6960 12065TIP3 H292770 10.755 8.851 11.209 -0.9041 0.7389 -0.3035 12066TIP3 OH292771 10.827 4.345 9.262 0.0169 0.0384 0.1027 12066TIP3 H192772 10.837 4.349 9.166 1.9158 -0.5180 0.2335 12066TIP3 H292773 10.832 4.436 9.290 -0.1507 0.1733 -0.2858 12067TIP3 OH292774 10.544 11.113 11.108 1.0204 0.5101 0.5848 12067TIP3 H192775 10.454 11.093 11.082 1.0018 -1.7659 2.1090 12067TIP3 H292776 10.596 11.091 11.031 0.3202 1.9248 -0.3408 12068TIP3 OH292777 7.896 10.478 3.874 -0.1338 -0.6319 -0.3863 12068TIP3 H192778 7.986 10.446 3.870 -0.2589 -0.9615 -0.6200 12068TIP3 H292779 7.860 10.460 3.787 0.5440 2.4062 -1.4287 12069TIP3 OH292780 9.769 4.967 3.089 0.1124 -0.3270 -0.9714 12069TIP3 H192781 9.814 5.020 3.023 -0.1065 0.1259 -0.7636 12069TIP3 H292782 9.839 4.931 3.143 0.6137 -3.5744 -3.4722 12070TIP3 OH292783 1.549 9.844 3.064 0.0912 0.7642 -0.4528 12070TIP3 H192784 1.542 9.822 3.157 -2.5069 0.5740 -0.6269 12070TIP3 H292785 1.498 9.924 3.055 -1.1588 -0.1581 -1.9666 12071TIP3 OH292786 4.083 3.733 1.066 0.3862 -0.7269 -0.2534 12071TIP3 H192787 3.999 3.779 1.062 0.5717 -0.1659 1.3347 12071TIP3 H292788 4.140 3.791 1.117 2.0706 -0.6610 -2.0831 12072TIP3 OH292789 0.640 6.383 3.538 -0.6455 0.2532 -0.9427 12072TIP3 H192790 0.550 6.392 3.570 -0.9870 -0.9493 -1.5018 12072TIP3 H292791 0.675 6.309 3.589 0.6620 1.8663 0.6028 12073TIP3 OH292792 11.201 4.716 1.185 -0.1280 0.8522 0.1097 12073TIP3 H192793 11.110 4.703 1.159 0.2073 2.2978 -2.0895 12073TIP3 H292794 11.232 4.629 1.210 -1.4526 -0.1313 -1.4987 12074TIP3 OH292795 11.867 3.653 8.481 0.4039 0.4866 0.0761 12074TIP3 H192796 11.874 3.748 8.469 -0.5166 0.6468 0.7265 12074TIP3 H292797 11.838 3.642 8.571 0.9712 -0.4391 0.1543 12075TIP3 OH292798 7.710 6.664 2.117 0.3934 0.4774 -0.8676 12075TIP3 H192799 7.712 6.744 2.169 -1.4478 1.0653 -1.5967 12075TIP3 H292800 7.717 6.593 2.181 -0.3945 1.2034 0.0597 12076TIP3 OH292801 5.112 7.856 1.134 0.8221 -0.3859 0.5300 12076TIP3 H192802 5.045 7.803 1.089 -2.0740 1.8805 1.8502 12076TIP3 H292803 5.122 7.815 1.220 1.3924 -0.8841 0.2357 12077TIP3 OH292804 1.817 2.462 3.833 0.2263 -0.1660 -0.7299 12077TIP3 H192805 1.888 2.417 3.787 -1.0337 -2.3442 -0.6931 12077TIP3 H292806 1.782 2.397 3.893 0.7229 2.0743 2.2376 12078TIP3 OH292807 1.536 9.762 8.945 0.2238 -0.0673 0.1602 12078TIP3 H192808 1.515 9.729 8.857 0.6250 1.3477 -0.4843 12078TIP3 H292809 1.583 9.690 8.986 -1.1038 -1.2539 -0.2961 12079TIP3 OH292810 9.192 1.547 2.521 0.0014 -0.1142 0.0044 12079TIP3 H192811 9.214 1.587 2.606 -1.6273 -1.2741 1.0377 12079TIP3 H292812 9.114 1.593 2.493 0.1941 -0.1425 -0.5882 12080TIP3 OH292813 10.751 7.895 10.059 -0.3257 -0.2625 0.1121 12080TIP3 H192814 10.727 7.855 9.975 -0.2161 -0.3856 0.1381 12080TIP3 H292815 10.823 7.841 10.091 0.2261 0.3267 -0.1384 12081TIP3 OH292816 1.153 7.972 3.715 0.5910 -0.7956 -0.5396 12081TIP3 H192817 1.121 8.025 3.642 1.8592 -1.2979 -1.5019 12081TIP3 H292818 1.079 7.968 3.776 -0.6892 -0.7610 -2.0081 12082TIP3 OH292819 6.311 5.538 11.003 0.3001 0.2731 -0.0681 12082TIP3 H192820 6.365 5.613 11.027 -2.2086 2.5535 -1.0027 12082TIP3 H292821 6.333 5.521 10.911 0.7593 -0.0340 0.0980 12083TIP3 OH292822 3.342 6.506 11.979 0.4487 -0.2797 0.0402 12083TIP3 H192823 3.433 6.504 12.009 0.0898 -1.8950 1.1250 12083TIP3 H292824 3.290 6.494 12.059 -0.5845 -3.7059 -0.9781 12084TIP3 OH292825 8.135 10.373 12.270 0.0531 -0.3123 0.4434 12084TIP3 H192826 8.098 10.447 12.317 0.7143 -0.7588 1.7407 12084TIP3 H292827 8.074 10.356 12.198 -1.1133 0.2680 1.2734 12085TIP3 OH292828 1.911 5.397 3.558 -0.6895 0.2550 0.0338 12085TIP3 H192829 1.984 5.360 3.608 -0.2674 0.5789 -0.3242 12085TIP3 H292830 1.872 5.462 3.617 -0.7902 -0.0315 0.2848 12086TIP3 OH292831 5.053 0.484 11.767 0.8037 -0.2038 0.7620 12086TIP3 H192832 5.128 0.537 11.793 0.2124 1.1135 -0.0908 12086TIP3 H292833 4.980 0.546 11.763 -0.2939 -1.4012 1.3269 12087TIP3 OH292834 8.230 3.795 12.805 -0.6688 -0.3620 -0.5586 12087TIP3 H192835 8.231 3.707 12.767 -1.6153 -1.2286 1.2895 12087TIP3 H292836 8.307 3.798 12.862 -0.2967 0.2614 -1.0699 12088TIP3 OH292837 4.297 3.604 11.027 0.2953 -0.0067 -0.4653 12088TIP3 H192838 4.384 3.610 11.067 -0.5583 1.6226 1.3051 12088TIP3 H292839 4.250 3.539 11.078 0.7148 -1.6303 -2.0413 12089TIP3 OH292840 8.480 10.500 1.733 0.2068 0.3583 -0.0609 12089TIP3 H192841 8.460 10.521 1.824 -0.6408 0.1717 -0.1960 12089TIP3 H292842 8.529 10.418 1.737 0.4352 0.5046 0.2380 12090TIP3 OH292843 9.445 6.391 4.183 0.4726 -0.4822 0.3616 12090TIP3 H192844 9.514 6.455 4.200 0.3761 0.1632 -1.4219 12090TIP3 H292845 9.388 6.396 4.259 0.3034 1.8195 0.1658 12091TIP3 OH292846 0.263 8.772 1.138 -0.3856 0.4518 -0.1725 12091TIP3 H192847 0.221 8.826 1.071 -0.3757 1.0608 0.2999 12091TIP3 H292848 0.343 8.740 1.097 -1.0824 -0.3574 -0.9335 12092TIP3 OH292849 4.962 5.145 1.702 -0.9322 -0.1718 0.2781 12092TIP3 H192850 4.976 5.223 1.754 -0.8740 0.3700 -0.5365 12092TIP3 H292851 4.958 5.074 1.766 -0.6168 0.4439 0.9938 12093TIP3 OH292852 4.810 1.844 2.188 -0.7743 -0.3291 0.1120 12093TIP3 H192853 4.906 1.842 2.183 -0.8237 -0.4870 -1.1300 12093TIP3 H292854 4.786 1.926 2.146 -1.1688 -0.0941 0.7955 12094TIP3 OH292855 4.983 8.215 8.668 0.1302 0.4311 0.2283 12094TIP3 H192856 4.980 8.293 8.614 -0.8241 0.2047 -0.0559 12094TIP3 H292857 4.979 8.142 8.607 -1.4641 0.1725 0.5995 12095TIP3 OH292858 7.680 6.659 3.255 0.2019 -0.5661 0.1850 12095TIP3 H192859 7.751 6.596 3.251 -0.2449 -1.0657 0.0361 12095TIP3 H292860 7.636 6.640 3.338 1.5884 1.2264 1.4270 12096TIP3 OH292861 3.838 0.048 10.490 -0.7040 -0.3079 0.2497 12096TIP3 H192862 3.932 0.043 10.475 -0.7473 -0.2784 -0.0477 12096TIP3 H292863 3.829 0.084 10.578 -0.4367 -0.6484 0.4192 12097TIP3 OH292864 9.760 2.294 1.708 0.1270 -0.2276 0.4431 12097TIP3 H192865 9.779 2.357 1.638 -0.1326 0.7961 1.2735 12097TIP3 H292866 9.821 2.318 1.778 0.8797 -1.7006 0.3216 12098TIP3 OH292867 0.807 10.692 12.053 -0.0075 -0.5641 -0.0613 12098TIP3 H192868 0.866 10.678 11.980 -1.6673 1.0280 -1.8116 12098TIP3 H292869 0.725 10.720 12.013 -1.2161 -0.3375 2.3774 12099TIP3 OH292870 4.509 8.758 4.366 0.5621 0.1924 -0.8368 12099TIP3 H192871 4.571 8.800 4.426 0.5906 1.7546 -1.9103 12099TIP3 H292872 4.529 8.796 4.281 -2.4698 1.4574 -1.0788 12100TIP3 OH292873 0.201 0.160 4.505 -0.1341 0.3644 0.2132 12100TIP3 H192874 0.170 0.237 4.457 1.8558 0.7774 -0.4942 12100TIP3 H292875 0.213 0.191 4.595 -3.0758 -0.2005 0.9146 12101TIP3 OH292876 2.037 1.363 8.586 -0.2891 -0.0726 0.1718 12101TIP3 H192877 2.073 1.275 8.599 -1.5788 -0.9600 -1.8049 12101TIP3 H292878 2.098 1.405 8.524 0.0731 0.2987 0.7616 12102TIP3 OH292879 2.446 5.665 12.685 0.3707 0.1393 0.0909 12102TIP3 H192880 2.443 5.591 12.624 -0.2011 0.7824 -0.6649 12102TIP3 H292881 2.535 5.699 12.677 0.5798 -0.3426 0.3083 12103TIP3 OH292882 8.418 8.519 3.648 -0.2123 -0.5225 -0.6420 12103TIP3 H192883 8.414 8.569 3.566 1.1180 0.2565 -0.2661 12103TIP3 H292884 8.377 8.435 3.626 0.5025 -0.5041 -2.2512 12104TIP3 OH292885 10.927 11.194 12.228 0.2572 0.5891 -0.0519 12104TIP3 H192886 10.848 11.228 12.186 0.1090 1.7401 1.1204 12104TIP3 H292887 10.973 11.272 12.259 3.1069 0.1861 -2.7498 12105TIP3 OH292888 5.177 6.551 0.141 -0.5443 -0.0132 -0.0981 12105TIP3 H192889 5.096 6.530 0.187 -1.7060 1.5901 -1.3113 12105TIP3 H292890 5.177 6.493 0.065 -1.4604 1.1234 -1.0077 12106TIP3 OH292891 8.215 1.929 10.526 -0.7066 0.0776 -0.2132 12106TIP3 H192892 8.257 1.966 10.603 0.4193 -1.2917 -0.1214 12106TIP3 H292893 8.237 1.836 10.529 -1.4683 -0.1843 -1.6588 12107TIP3 OH292894 3.650 11.151 11.491 -0.1725 0.4244 0.1486 12107TIP3 H192895 3.580 11.171 11.553 -1.0351 -0.4804 -0.4914 12107TIP3 H292896 3.605 11.120 11.412 0.9191 0.8249 -0.6686 12108TIP3 OH292897 2.001 4.326 12.911 0.0300 -0.0564 -0.0788 12108TIP3 H192898 2.082 4.277 12.901 -1.0142 -1.8853 0.0079 12108TIP3 H292899 2.001 4.356 13.002 1.2884 1.3121 -0.4855 12109TIP3 OH292900 10.951 10.160 12.933 -0.3548 -0.5029 -0.1518 12109TIP3 H192901 11.020 10.224 12.948 0.1072 -0.8691 -0.6785 12109TIP3 H292902 10.925 10.173 12.842 -3.2470 1.7949 0.8424 12110TIP3 OH292903 4.738 10.766 0.616 0.3669 -0.2398 0.0157 12110TIP3 H192904 4.788 10.770 0.698 -0.2293 -2.1517 0.5117 12110TIP3 H292905 4.771 10.688 0.571 -0.5021 -0.1686 -0.7787 12111TIP3 OH292906 8.869 8.710 11.721 0.6930 0.4071 -0.2939 12111TIP3 H192907 8.776 8.731 11.726 0.5767 -0.3335 1.4916 12111TIP3 H292908 8.913 8.792 11.745 0.4378 0.3237 0.4944 12112TIP3 OH292909 1.817 7.214 8.501 0.2002 0.0599 0.0463 12112TIP3 H192910 1.771 7.135 8.474 0.5109 -0.5443 1.2016 12112TIP3 H292911 1.751 7.268 8.545 0.0617 0.2974 -0.4497 12113TIP3 OH292912 2.546 5.776 10.501 -0.2358 -0.0145 -0.3881 12113TIP3 H192913 2.525 5.862 10.538 2.3189 0.6278 -0.2536 12113TIP3 H292914 2.516 5.781 10.411 -1.7816 0.3066 0.1127 12114TIP3 OH292915 5.758 9.146 0.245 -0.3602 0.5377 -0.0091 12114TIP3 H192916 5.730 9.054 0.247 -3.4331 1.3643 -0.1640 12114TIP3 H292917 5.814 9.152 0.168 0.7835 -1.3785 0.5991 12115TIP3 OH292918 3.083 6.768 8.859 -0.4449 0.1975 -0.3123 12115TIP3 H192919 3.162 6.721 8.831 -1.6500 -3.7145 2.0522 12115TIP3 H292920 3.017 6.745 8.794 -1.6454 -3.8055 1.9751 12116TIP3 OH292921 7.697 5.800 8.847 -0.3082 0.2900 0.1401 12116TIP3 H192922 7.698 5.820 8.940 -0.8169 -0.7172 0.3756 12116TIP3 H292923 7.621 5.848 8.813 -0.9184 -0.3879 0.5099 12117TIP3 OH292924 6.512 10.108 10.594 -0.0552 -0.8545 -0.1357 12117TIP3 H192925 6.575 10.162 10.641 -2.3954 -0.8139 3.2889 12117TIP3 H292926 6.437 10.166 10.580 -0.6768 -1.8407 -1.0435 12118TIP3 OH292927 5.786 3.127 12.455 -0.6411 0.1562 -0.2560 12118TIP3 H192928 5.863 3.174 12.423 -2.2972 1.7751 -2.0768 12118TIP3 H292929 5.815 3.089 12.538 1.6067 2.1492 -0.0052 12119TIP3 OH292930 8.314 1.086 8.285 -0.0857 -0.1464 0.2519 12119TIP3 H192931 8.272 1.172 8.280 0.6913 0.4375 2.5243 12119TIP3 H292932 8.403 1.105 8.316 -0.1683 -1.8257 1.6211 12120TIP3 OH292933 5.155 11.049 2.703 -0.2745 -0.3585 -0.0717 12120TIP3 H192934 5.100 10.982 2.663 -0.0423 -1.2478 1.0364 12120TIP3 H292935 5.108 11.131 2.689 -0.9172 -0.8438 -0.8219 12121TIP3 OH292936 1.838 2.390 3.111 -0.0116 -0.6162 -0.0719 12121TIP3 H192937 1.784 2.313 3.096 0.8312 -1.2677 0.1619 12121TIP3 H292938 1.928 2.357 3.108 0.3509 0.3079 0.3309 12122TIP3 OH292939 0.526 7.229 1.393 -0.0354 -0.5906 0.0107 12122TIP3 H192940 0.444 7.236 1.344 0.7395 -0.0213 -1.2610 12122TIP3 H292941 0.559 7.318 1.398 0.2650 -0.7461 0.9694 12123TIP3 OH292942 7.488 8.619 12.743 0.0618 -0.5736 -0.1654 12123TIP3 H192943 7.401 8.645 12.714 -0.2835 0.2368 1.5158 12123TIP3 H292944 7.473 8.567 12.822 1.1471 0.8064 0.9955 12124TIP3 OH292945 10.087 0.249 9.527 0.6502 0.5087 -0.3156 12124TIP3 H192946 10.048 0.183 9.470 -0.9049 1.0977 0.0022 12124TIP3 H292947 10.041 0.238 9.611 0.2149 2.0741 -0.3122 12125TIP3 OH292948 2.571 1.022 11.300 -0.8664 0.1020 -0.1558 12125TIP3 H192949 2.582 0.978 11.384 2.8995 -0.3544 -0.7028 12125TIP3 H292950 2.576 1.115 11.320 0.3084 -0.0133 0.1552 12126TIP3 OH292951 0.782 4.436 3.150 0.5245 0.0423 0.3137 12126TIP3 H192952 0.838 4.499 3.194 0.5495 0.0896 0.2147 12126TIP3 H292953 0.693 4.459 3.179 0.6258 -0.5738 1.1482 12127TIP3 OH292954 2.390 9.527 11.615 -0.6071 -0.3499 -0.1604 12127TIP3 H192955 2.339 9.595 11.572 -0.7875 -0.2574 0.1933 12127TIP3 H292956 2.337 9.500 11.690 -0.6940 -1.1336 -0.4963 12128TIP3 OH292957 7.285 3.876 3.129 -0.2077 0.2373 0.0561 12128TIP3 H192958 7.288 3.972 3.134 -0.0820 0.2788 -0.7336 12128TIP3 H292959 7.279 3.848 3.220 0.2271 0.9827 0.3240 12129TIP3 OH292960 7.019 4.168 10.041 -0.3493 0.3662 0.6162 12129TIP3 H192961 6.951 4.235 10.033 0.1482 0.6924 -1.5129 12129TIP3 H292962 7.005 4.111 9.966 1.6641 0.4065 0.1554 12130TIP3 OH292963 9.016 3.502 1.171 -0.5734 -0.0391 -0.7292 12130TIP3 H192964 8.924 3.476 1.176 -0.5351 -0.2361 3.8642 12130TIP3 H292965 9.019 3.588 1.214 1.2350 0.6800 -2.1822 12131TIP3 OH292966 2.498 9.408 2.322 -0.0181 -0.6631 -0.2314 12131TIP3 H192967 2.460 9.388 2.408 -0.5833 0.1524 -0.2798 12131TIP3 H292968 2.424 9.440 2.270 0.0449 -2.4265 -1.4737 12132TIP3 OH292969 2.103 11.231 2.036 0.0086 -0.1447 -0.0601 12132TIP3 H192970 2.161 11.288 2.086 -0.5160 0.0650 0.3259 12132TIP3 H292971 2.062 11.289 1.972 -1.5795 0.2487 1.2356 12133TIP3 OH292972 7.963 8.288 2.292 0.2952 -0.4553 0.1785 12133TIP3 H192973 7.965 8.232 2.213 0.6081 -1.6159 0.9835 12133TIP3 H292974 7.942 8.227 2.363 -0.1980 0.6185 0.9729 12134TIP3 OH292975 4.216 2.159 1.163 0.1211 0.4844 0.6968 12134TIP3 H192976 4.243 2.197 1.079 1.6603 0.1188 0.9904 12134TIP3 H292977 4.183 2.072 1.140 0.4924 0.4041 0.4613 12135TIP3 OH292978 4.676 3.225 10.497 0.3503 0.0605 -0.8377 12135TIP3 H192979 4.700 3.318 10.503 1.1005 0.1828 -4.2364 12135TIP3 H292980 4.731 3.183 10.563 -0.5384 2.0047 1.3379 12136TIP3 OH292981 9.180 9.344 2.515 0.1460 0.4906 0.2659 12136TIP3 H192982 9.117 9.413 2.491 -1.7719 -0.3925 2.4555 12136TIP3 H292983 9.164 9.274 2.451 -0.7056 0.5020 0.4620 12137TIP3 OH292984 7.519 2.226 1.437 -0.0430 0.2280 -0.5870 12137TIP3 H192985 7.559 2.313 1.447 -0.7290 0.4465 0.5278 12137TIP3 H292986 7.490 2.223 1.346 1.8831 0.3114 -1.2371 12138TIP3 OH292987 1.995 7.853 11.830 -0.1656 -0.5515 -0.3189 12138TIP3 H192988 2.085 7.880 11.810 -0.8186 0.9017 -1.4780 12138TIP3 H292989 1.997 7.757 11.824 1.4840 -0.6120 0.5580 12139TIP3 OH292990 10.638 3.533 9.518 0.0837 -0.3530 0.1840 12139TIP3 H192991 10.641 3.629 9.512 2.5892 -0.4761 -2.8128 12139TIP3 H292992 10.700 3.512 9.589 1.3031 0.2402 -0.6671 12140TIP3 OH292993 7.721 10.116 1.710 -0.3428 0.4545 0.0053 12140TIP3 H192994 7.784 10.180 1.743 0.9914 -0.1343 -1.3317 12140TIP3 H292995 7.640 10.137 1.757 0.4906 2.0508 0.8159 12141TIP3 OH292996 0.189 0.756 1.972 -0.2818 -0.0094 -0.7066 12141TIP3 H192997 0.175 0.795 1.886 1.1617 1.4861 -0.2998 12141TIP3 H292998 0.101 0.730 2.001 -1.2755 2.5641 -1.1745 12142TIP3 OH292999 8.504 10.302 8.465 -0.2380 -0.5621 -0.0842 12142TIP3 H193000 8.416 10.290 8.429 0.0371 -1.2546 -0.5321 12142TIP3 H293001 8.556 10.232 8.427 0.4940 -0.2167 0.2551 12143TIP3 OH293002 3.024 9.803 1.125 0.3274 0.0272 -0.3883 12143TIP3 H193003 3.099 9.758 1.086 0.4869 0.0867 -0.1533 12143TIP3 H293004 2.959 9.806 1.055 0.9427 0.9214 -0.9381 12144TIP3 OH293005 4.233 9.028 2.003 0.6001 0.1259 -0.4692 12144TIP3 H193006 4.298 8.959 2.016 -0.3343 -0.5708 0.7507 12144TIP3 H293007 4.159 9.002 2.059 -1.1230 0.4156 -2.4658 12145TIP3 OH293008 10.150 11.692 2.211 -0.3010 -0.2513 -0.0232 12145TIP3 H193009 10.127 11.743 2.289 -0.7517 0.7314 -0.7745 12145TIP3 H293010 10.131 11.751 2.138 3.0476 0.0445 -0.7936 12146TIP3 OH293011 0.371 10.268 0.974 -0.1429 0.6228 -0.7874 12146TIP3 H193012 0.338 10.252 0.886 -0.0656 -0.0574 -0.7025 12146TIP3 H293013 0.420 10.188 0.996 -0.2470 0.7426 -0.0922 12147TIP3 OH293014 11.055 8.436 10.373 -0.0893 0.5178 0.0687 12147TIP3 H193015 11.065 8.383 10.452 3.2507 -0.3725 -0.8033 12147TIP3 H293016 10.992 8.504 10.397 -1.4274 -1.4309 2.5036 12148TIP3 OH293017 0.713 9.306 12.116 0.8620 -0.1478 -0.2039 12148TIP3 H193018 0.744 9.216 12.107 -0.2228 -0.5283 -0.3637 12148TIP3 H293019 0.791 9.357 12.136 1.3465 -1.2837 0.9371 12149TIP3 OH293020 4.388 1.310 3.067 0.8268 0.1766 0.3463 12149TIP3 H193021 4.409 1.403 3.062 -1.4925 0.7119 -0.9139 12149TIP3 H293022 4.379 1.293 3.161 -0.7019 1.7619 0.5351 12150TIP3 OH293023 5.200 11.455 0.948 0.3714 0.6684 -0.1255 12150TIP3 H193024 5.235 11.437 1.035 0.9263 0.3188 -0.4195 12150TIP3 H293025 5.191 11.550 0.945 1.8139 0.8210 -0.2421 12151TIP3 OH293026 9.281 4.489 9.037 0.0120 0.4976 0.1179 12151TIP3 H193027 9.246 4.578 9.041 -0.0567 0.5541 -1.1790 12151TIP3 H293028 9.321 4.474 9.122 1.1035 2.2205 -0.0568 12152TIP3 OH293029 9.844 3.287 12.378 0.3736 -0.6046 0.7852 12152TIP3 H193030 9.847 3.220 12.447 0.3323 -1.5829 -0.1391 12152TIP3 H293031 9.785 3.354 12.412 1.1128 -0.5972 2.1117 12153TIP3 OH293032 0.056 1.382 9.682 0.1089 -0.2308 0.1234 12153TIP3 H193033 -0.015 1.413 9.738 1.5336 -0.7974 2.3652 12153TIP3 H293034 0.080 1.458 9.629 -1.5289 0.2147 -0.0180 12154TIP3 OH293035 5.136 6.119 1.141 -0.0263 -0.7476 -0.0553 12154TIP3 H193036 5.093 6.066 1.209 0.4920 -0.7204 0.2988 12154TIP3 H293037 5.215 6.151 1.183 -1.1239 1.6886 0.3106 12155TIP3 OH293038 8.140 1.148 3.637 -0.6295 0.1907 -0.1624 12155TIP3 H193039 8.093 1.200 3.703 -2.1008 -1.9671 0.6170 12155TIP3 H293040 8.097 1.063 3.639 1.5353 -1.0252 -1.5191 12156TIP3 OH293041 4.906 9.991 1.068 0.0656 -0.3388 0.7806 12156TIP3 H193042 4.882 9.900 1.056 -1.3961 0.0931 0.2246 12156TIP3 H293043 4.981 10.005 1.010 0.8455 -1.3816 1.5112 12157TIP3 OH293044 6.626 2.730 0.977 -0.3830 0.3867 -0.5701 12157TIP3 H193045 6.683 2.653 0.984 -1.6626 -0.5088 0.4411 12157TIP3 H293046 6.544 2.703 1.019 -1.5219 1.6774 -1.8713 12158TIP3 OH293047 5.961 4.075 3.295 0.8386 -0.2577 -0.1582 12158TIP3 H193048 6.056 4.061 3.302 1.2391 0.6835 -2.8257 12158TIP3 H293049 5.949 4.113 3.209 -1.8322 1.1845 0.7676 12159TIP3 OH293050 9.416 3.954 0.476 0.1901 -0.2793 -0.5145 12159TIP3 H193051 9.428 4.049 0.475 0.0026 -0.2516 -1.3393 12159TIP3 H293052 9.426 3.928 0.384 1.1471 -1.1791 -0.1748 12160TIP3 OH293053 7.738 0.580 8.521 -0.1267 -0.3980 -0.4982 12160TIP3 H193054 7.671 0.640 8.490 -0.6666 -0.8148 -0.1608 12160TIP3 H293055 7.749 0.517 8.450 -1.0642 -1.1101 -0.0334 12161TIP3 OH293056 10.654 1.004 10.184 -0.6848 0.4414 0.2262 12161TIP3 H193057 10.641 1.078 10.125 -2.4539 0.0367 0.0250 12161TIP3 H293058 10.731 1.026 10.235 -0.5880 1.9548 -0.5216 12162TIP3 OH293059 6.855 1.308 3.421 0.6876 0.4441 0.0560 12162TIP3 H193060 6.845 1.349 3.507 0.2979 -2.1233 1.3476 12162TIP3 H293061 6.767 1.307 3.384 0.8209 1.3735 -0.2972 12163TIP3 OH293062 6.086 5.581 11.589 -0.1532 -0.5542 0.2424 12163TIP3 H193063 5.992 5.570 11.604 -0.3682 -0.1490 -0.7804 12163TIP3 H293064 6.093 5.649 11.522 0.8465 -1.1578 -0.2949 12164TIP3 OH293065 0.910 9.794 11.456 0.2319 -0.3164 -0.0176 12164TIP3 H193066 0.893 9.742 11.535 -1.0183 0.1098 0.0164 12164TIP3 H293067 0.913 9.730 11.386 0.5158 -0.6185 0.2666 12165TIP3 OH293068 6.804 8.613 12.335 0.2163 0.3321 -0.3765 12165TIP3 H193069 6.836 8.689 12.384 -0.9555 0.5254 0.1279 12165TIP3 H293070 6.718 8.595 12.373 -0.3051 -0.1233 -1.7109 12166TIP3 OH293071 10.254 10.271 0.682 -0.1363 -0.6167 0.2572 12166TIP3 H193072 10.233 10.345 0.737 -1.0640 -0.5009 -0.2382 12166TIP3 H293073 10.349 10.263 0.688 0.0285 0.8478 0.0175 12167TIP3 OH293074 4.355 3.318 12.819 0.3758 0.0939 -0.3092 12167TIP3 H193075 4.275 3.279 12.781 0.1850 1.6721 -1.6433 12167TIP3 H293076 4.427 3.273 12.774 0.2475 -0.9017 0.4516 12168TIP3 OH293077 8.837 10.236 11.765 -0.3173 -0.0768 -0.0367 12168TIP3 H193078 8.743 10.233 11.747 -0.8234 0.1397 2.2854 12168TIP3 H293079 8.865 10.320 11.727 -1.4920 0.8064 0.9650 12169TIP3 OH293080 2.547 4.324 4.955 0.3844 0.1065 0.1478 12169TIP3 H193081 2.525 4.396 4.896 -0.0652 -0.4498 -0.3756 12169TIP3 H293082 2.634 4.295 4.927 1.0053 1.0738 0.9974 12170TIP3 OH293083 6.504 7.777 3.361 0.2182 -0.0928 0.1107 12170TIP3 H193084 6.463 7.739 3.439 -0.8832 1.0849 0.1339 12170TIP3 H293085 6.441 7.759 3.291 -0.3764 1.7000 0.1391 12171TIP3 OH293086 9.568 4.892 4.143 0.0240 0.1924 -0.0546 12171TIP3 H193087 9.626 4.816 4.147 1.7577 1.4595 3.3477 12171TIP3 H293088 9.627 4.967 4.136 -1.3878 1.3764 0.2316 12172TIP3 OH293089 11.842 4.108 10.378 -0.4665 0.5093 -0.2081 12172TIP3 H193090 11.930 4.111 10.417 -1.3400 0.5908 1.8599 12172TIP3 H293091 11.852 4.050 10.302 1.2256 -0.0451 0.3835 12173TIP3 OH293092 5.247 4.409 8.939 -0.1300 -0.0672 -0.0934 12173TIP3 H193093 5.271 4.375 8.853 -1.3276 -0.6683 -0.2151 12173TIP3 H293094 5.276 4.500 8.937 -1.0258 0.2325 -1.5465 12174TIP3 OH293095 7.346 5.424 0.662 0.2110 0.0208 0.3425 12174TIP3 H193096 7.398 5.503 0.648 -1.0038 0.7357 -0.3036 12174TIP3 H293097 7.309 5.434 0.750 -1.6012 1.2282 -0.4807 12175TIP3 OH293098 6.947 3.095 1.786 0.1440 0.3152 0.5527 12175TIP3 H193099 6.930 3.087 1.692 -3.7213 -0.1592 1.1445 12175TIP3 H293100 6.952 3.189 1.802 3.2037 0.4173 -0.3352 12176TIP3 OH293101 1.244 8.174 0.894 -0.0908 -0.1089 0.0041 12176TIP3 H193102 1.186 8.181 0.970 -0.6759 0.5690 -0.4899 12176TIP3 H293103 1.278 8.262 0.881 -0.1981 -0.1611 -0.6682 12177TIP3 OH293104 11.352 10.282 9.819 0.3670 -0.0612 -0.1725 12177TIP3 H193105 11.382 10.195 9.793 -0.3838 -0.3384 -0.1418 12177TIP3 H293106 11.396 10.342 9.758 1.0838 -0.4334 -0.0297 12178TIP3 OH293107 11.870 9.058 12.819 -0.3490 0.0948 0.5571 12178TIP3 H193108 11.902 9.142 12.851 -0.4872 0.2088 0.4009 12178TIP3 H293109 11.948 9.013 12.786 -0.5239 0.9382 -1.1113 12179TIP3 OH293110 6.092 3.569 11.891 -0.0050 0.2086 0.1971 12179TIP3 H193111 6.112 3.654 11.929 3.2680 -0.1377 -0.4687 12179TIP3 H293112 6.067 3.589 11.801 -0.5641 0.5357 0.4206 12180TIP3 OH293113 6.264 7.997 0.218 -0.3036 0.0024 0.3094 12180TIP3 H193114 6.209 8.072 0.241 -1.8699 -0.8168 -0.5940 12180TIP3 H293115 6.301 7.968 0.301 -0.9132 0.8456 0.8919 12181TIP3 OH293116 7.944 9.769 12.419 -0.6703 0.0965 0.0343 12181TIP3 H193117 8.028 9.726 12.400 -0.3445 1.2815 -1.4823 12181TIP3 H293118 7.880 9.722 12.366 -1.0428 -0.9134 1.3176 12182TIP3 OH293119 7.523 8.475 0.550 0.5742 -0.1232 -0.5621 12182TIP3 H193120 7.549 8.533 0.479 -1.6413 -0.2632 -1.5548 12182TIP3 H293121 7.562 8.514 0.628 2.9360 0.1185 -1.7860 12183TIP3 OH293122 1.315 0.651 0.780 0.7771 0.2300 -0.1897 12183TIP3 H193123 1.256 0.711 0.735 -1.6529 -0.6424 1.6376 12183TIP3 H293124 1.357 0.705 0.847 -1.3211 0.0211 1.3805 12184TIP3 OH293125 10.438 10.953 12.213 -0.0201 0.2509 -0.0649 12184TIP3 H193126 10.486 10.959 12.130 -0.1118 -1.5801 -0.2782 12184TIP3 H293127 10.363 10.896 12.194 -0.1009 -0.1197 1.2491 12185TIP3 OH293128 2.380 4.560 8.599 -0.4935 0.1204 0.5853 12185TIP3 H193129 2.459 4.526 8.640 -0.4261 -0.8693 -0.3333 12185TIP3 H293130 2.308 4.515 8.643 -0.4656 -0.1972 0.3102 12186TIP3 OH293131 2.483 7.915 4.379 0.7046 -0.2866 0.0458 12186TIP3 H193132 2.514 7.825 4.376 0.9317 -0.1922 -1.1218 12186TIP3 H293133 2.427 7.924 4.302 -0.9000 0.0395 1.1873 12187TIP3 OH293134 3.557 1.120 12.044 0.2995 0.1097 -0.1034 12187TIP3 H193135 3.543 1.210 12.017 0.6274 -0.1284 -1.1088 12187TIP3 H293136 3.618 1.126 12.118 -0.2362 0.7452 0.2943 12188TIP3 OH293137 4.309 11.115 2.538 0.1377 -0.0529 0.0741 12188TIP3 H193138 4.385 11.168 2.516 0.2185 -0.0007 0.4749 12188TIP3 H293139 4.259 11.109 2.457 0.9138 -0.6541 -0.3748 12189TIP3 OH293140 1.807 6.021 10.256 -0.1516 -0.0639 0.1166 12189TIP3 H193141 1.881 6.082 10.261 -0.9219 1.0330 -1.3436 12189TIP3 H293142 1.750 6.049 10.328 -0.0038 0.2407 0.1206 12190TIP3 OH293143 6.044 4.554 9.752 0.4899 -0.5915 -0.2087 12190TIP3 H193144 6.014 4.630 9.803 1.2375 -1.2788 1.3295 12190TIP3 H293145 6.048 4.586 9.662 -1.6885 0.4404 -0.0112 12191TIP3 OH293146 0.805 2.766 9.680 0.0639 0.1426 -0.3279 12191TIP3 H193147 0.895 2.745 9.653 1.2679 1.1706 2.5004 12191TIP3 H293148 0.799 2.861 9.669 -0.4517 0.1630 0.1247 12192TIP3 OH293149 4.107 9.007 1.759 -0.0719 0.3897 0.1837 12192TIP3 H193150 4.166 9.009 1.833 -1.9778 0.7920 1.7695 12192TIP3 H293151 4.035 9.065 1.783 -1.8848 -1.2340 -0.9708 12193TIP3 OH293152 8.028 6.726 11.460 -0.4193 0.3471 -0.5117 12193TIP3 H193153 8.118 6.735 11.494 -0.2480 -0.1946 -0.8202 12193TIP3 H293154 7.975 6.780 11.519 0.3137 1.8721 -1.1910 12194TIP3 OH293155 0.829 6.402 11.229 0.0845 0.2338 0.2421 12194TIP3 H193156 0.844 6.327 11.287 -0.1629 -0.8091 -0.9897 12194TIP3 H293157 0.750 6.444 11.264 0.3430 0.0497 1.0656 12195TIP3 OH293158 11.704 4.217 8.551 0.4480 -0.2882 -1.0539 12195TIP3 H193159 11.786 4.242 8.508 0.7039 -0.1572 -0.4935 12195TIP3 H293160 11.635 4.251 8.494 0.7856 0.4774 -1.0125 12196TIP3 OH293161 3.929 0.717 3.913 0.0873 -0.5108 -0.6526 12196TIP3 H193162 3.838 0.697 3.935 -0.3333 2.2305 0.4977 12196TIP3 H293163 3.932 0.812 3.904 2.6247 -0.6055 -1.8405 12197TIP3 OH293164 5.629 4.923 11.822 0.4496 0.2862 0.3066 12197TIP3 H193165 5.573 4.846 11.833 0.5384 0.1486 -0.1611 12197TIP3 H293166 5.693 4.917 11.894 -0.2274 0.5318 0.9354 12198TIP3 OH293167 10.481 9.443 3.510 -0.1595 -0.0349 -0.5337 12198TIP3 H193168 10.430 9.503 3.456 1.0871 0.5306 -1.1147 12198TIP3 H293169 10.447 9.356 3.488 0.3579 0.1673 -2.3294 12199TIP3 OH293170 10.564 8.355 2.586 0.5642 1.0728 -0.1030 12199TIP3 H193171 10.645 8.349 2.536 1.0732 1.1458 0.6940 12199TIP3 H293172 10.502 8.395 2.526 1.1025 0.9696 -0.7429 12200TIP3 OH293173 7.176 3.388 1.608 -0.3767 -0.7302 0.0794 12200TIP3 H193174 7.180 3.374 1.513 1.6886 -2.7389 0.3698 12200TIP3 H293175 7.252 3.340 1.642 -1.6087 -0.8822 2.8599 12201TIP3 OH293176 5.607 4.902 2.424 -0.2057 -0.1652 -0.3153 12201TIP3 H193177 5.672 4.847 2.467 0.4441 -1.3877 -2.6688 12201TIP3 H293178 5.616 4.988 2.466 0.1696 -1.2890 2.0479 12202TIP3 OH293179 7.987 11.596 3.520 0.2222 -0.4995 -0.4077 12202TIP3 H193180 8.011 11.647 3.442 -0.7637 -1.7534 -1.5876 12202TIP3 H293181 7.937 11.657 3.574 3.5572 1.3617 0.8387 12203TIP3 OH293182 4.467 5.846 2.877 0.4576 0.2698 -0.0584 12203TIP3 H193183 4.496 5.918 2.821 0.5698 -0.0937 -0.4760 12203TIP3 H293184 4.471 5.881 2.966 0.6591 0.7275 -0.2472 12204TIP3 OH293185 6.293 5.927 4.726 -0.1790 0.5800 0.4152 12204TIP3 H193186 6.384 5.950 4.747 0.1597 -0.5736 0.3190 12204TIP3 H293187 6.246 6.010 4.728 1.0564 1.3493 -0.4432 12205TIP3 OH293188 3.907 7.689 9.760 -0.6029 0.0089 0.3452 12205TIP3 H193189 3.878 7.744 9.687 0.0103 -1.1627 -0.8185 12205TIP3 H293190 3.826 7.648 9.791 -0.9750 1.0483 0.8178 12206TIP3 OH293191 10.983 4.691 0.615 -0.5832 0.2192 0.1583 12206TIP3 H193192 11.045 4.749 0.660 1.1103 -2.5558 1.7294 12206TIP3 H293193 10.911 4.680 0.677 -0.8529 0.5143 -0.0962 12207TIP3 OH293194 2.919 0.471 8.647 -0.3115 -0.1952 0.1915 12207TIP3 H193195 2.998 0.526 8.647 -0.0224 -0.6095 0.2231 12207TIP3 H293196 2.897 0.461 8.554 0.6956 -1.5319 0.0741 12208TIP3 OH293197 2.460 10.964 8.931 0.3191 -0.6412 -0.2144 12208TIP3 H193198 2.394 10.904 8.896 -0.0091 -0.5933 0.3021 12208TIP3 H293199 2.519 10.909 8.982 2.3432 -1.1424 -2.8738 12209TIP3 OH293200 6.839 3.050 5.128 -0.1589 -0.5924 -0.0105 12209TIP3 H193201 6.805 3.077 5.043 -1.0763 -3.0376 -0.4951 12209TIP3 H293202 6.762 3.022 5.177 0.5229 -0.5642 1.1086 12210TIP3 OH293203 3.642 4.903 12.564 -0.1833 0.3957 -0.3370 12210TIP3 H193204 3.666 4.991 12.534 -1.2938 0.6128 -0.6117 12210TIP3 H293205 3.626 4.854 12.483 -1.6268 0.5412 -0.1642 12211TIP3 OH293206 8.598 11.278 4.522 -0.0647 0.2938 0.5432 12211TIP3 H193207 8.635 11.356 4.481 -0.9463 0.2050 -0.4853 12211TIP3 H293208 8.674 11.229 4.553 0.5007 1.5767 1.2824 12212TIP3 OH293209 2.032 10.344 2.463 0.4505 0.1315 0.1194 12212TIP3 H193210 1.955 10.390 2.431 0.5136 0.0591 -0.1426 12212TIP3 H293211 2.007 10.312 2.549 -0.1115 -0.6234 -0.3136 12213TIP3 OH293212 6.290 2.175 0.134 -0.1320 -0.1443 -0.3270 12213TIP3 H193213 6.310 2.082 0.139 -0.9305 -0.2898 0.4324 12213TIP3 H293214 6.375 2.219 0.144 -0.0786 -0.7258 3.4000 12214TIP3 OH293215 6.063 6.626 9.861 -0.5941 0.0647 0.2202 12214TIP3 H193216 6.046 6.630 9.955 0.3684 -2.1502 0.5629 12214TIP3 H293217 6.147 6.670 9.849 -1.1882 1.2310 0.2123 12215TIP3 OH293218 1.305 11.195 11.751 0.3693 0.0515 0.1325 12215TIP3 H193219 1.366 11.221 11.681 0.6719 -0.8928 0.0319 12215TIP3 H293220 1.235 11.260 11.747 0.4516 0.0928 -0.9578 12216TIP3 OH293221 11.545 4.992 10.885 -0.1867 -0.1765 -0.3837 12216TIP3 H193222 11.582 4.998 10.797 1.3767 -0.5790 0.2310 12216TIP3 H293223 11.620 4.987 10.943 -1.1965 -1.2823 0.8927 12217TIP3 OH293224 8.202 6.576 3.376 0.3077 -0.1926 0.8766 12217TIP3 H193225 8.183 6.515 3.305 -1.2085 -0.0091 1.1066 12217TIP3 H293226 8.292 6.604 3.359 0.1301 -0.4809 -0.7331 12218TIP3 OH293227 6.743 2.490 4.432 0.3175 0.1994 -0.2584 12218TIP3 H193228 6.791 2.463 4.510 0.5619 -0.9376 -0.7824 12218TIP3 H293229 6.671 2.544 4.465 -0.1857 -1.1025 0.8597 12219TIP3 OH293230 2.497 4.492 10.494 -0.0779 0.8543 0.7082 12219TIP3 H193231 2.530 4.565 10.546 1.5544 0.5088 0.2292 12219TIP3 H293232 2.403 4.490 10.511 0.1171 1.9796 2.0715 12220TIP3 OH293233 5.941 7.247 8.871 0.3896 -0.0613 -0.1244 12220TIP3 H193234 5.937 7.308 8.945 -0.7935 -1.7940 1.3176 12220TIP3 H293235 5.862 7.266 8.820 0.1756 -0.1691 0.1622 12221TIP3 OH293236 10.130 8.660 4.077 -0.1786 0.1415 -0.0478 12221TIP3 H193237 10.049 8.630 4.035 -0.7875 1.0558 0.4277 12221TIP3 H293238 10.132 8.755 4.061 -0.1880 0.4435 1.5225 12222TIP3 OH293239 11.149 11.148 8.861 0.5675 -0.3346 -0.2459 12222TIP3 H193240 11.127 11.235 8.895 1.1003 -0.5902 0.7908 12222TIP3 H293241 11.101 11.087 8.916 0.4770 -0.7175 -0.7380 12223TIP3 OH293242 8.765 2.435 0.898 -0.2434 -0.1300 -0.4233 12223TIP3 H193243 8.730 2.428 0.987 0.1588 1.6849 -0.0814 12223TIP3 H293244 8.786 2.345 0.874 0.5417 -0.5733 1.6776 12224TIP3 OH293245 3.809 8.810 2.901 -0.0037 0.4321 -0.3911 12224TIP3 H193246 3.843 8.815 2.990 0.0033 1.1298 -0.4260 12224TIP3 H293247 3.745 8.739 2.903 1.1124 -0.5947 -0.2106 12225TIP3 OH293248 7.775 5.567 2.296 -0.0437 0.2194 0.2352 12225TIP3 H193249 7.686 5.533 2.284 -0.4749 0.6689 1.8504 12225TIP3 H293250 7.777 5.649 2.247 -1.0644 1.0196 1.4894 12226TIP3 OH293251 1.640 2.221 9.765 0.0093 -0.4388 -0.1708 12226TIP3 H193252 1.716 2.189 9.716 -0.2224 -0.0669 -0.7866 12226TIP3 H293253 1.592 2.275 9.702 -1.1778 -1.2861 -0.0363 12227TIP3 OH293254 3.852 8.943 12.862 -0.1411 0.7344 0.2198 12227TIP3 H193255 3.906 9.020 12.878 -2.0699 1.8219 1.9830 12227TIP3 H293256 3.805 8.962 12.781 -0.5569 1.4063 0.6130 12228TIP3 OH293257 5.891 8.383 2.383 -0.2646 -0.1850 0.0628 12228TIP3 H193258 5.891 8.318 2.313 0.0554 -0.8844 0.7013 12228TIP3 H293259 5.974 8.371 2.428 0.8028 2.1618 -1.1334 12229TIP3 OH293260 3.309 0.346 2.588 -0.4857 -0.1400 0.4608 12229TIP3 H193261 3.381 0.342 2.524 -0.8828 0.1794 -0.0147 12229TIP3 H293262 3.230 0.333 2.535 -0.7257 -1.4933 1.1203 12230TIP3 OH293263 4.782 5.507 12.315 -0.7300 -0.2798 -0.5297 12230TIP3 H193264 4.785 5.592 12.360 -0.8322 -0.7428 0.3925 12230TIP3 H293265 4.702 5.467 12.348 0.0149 -1.2915 0.1188 12231TIP3 OH293266 8.502 4.011 10.812 -0.3297 0.3280 0.3366 12231TIP3 H193267 8.567 3.954 10.771 -0.7659 0.4466 -0.5329 12231TIP3 H293268 8.514 3.997 10.906 -0.2705 -1.0347 0.1489 12232TIP3 OH293269 3.699 11.348 4.618 0.4246 0.2345 0.0530 12232TIP3 H193270 3.721 11.377 4.529 0.4955 -1.0316 -0.3620 12232TIP3 H293271 3.723 11.423 4.673 0.9034 0.8426 -0.9285 12233TIP3 OH293272 6.311 2.526 9.877 -0.0578 0.1390 0.3823 12233TIP3 H193273 6.357 2.606 9.902 -1.0742 0.7530 0.3504 12233TIP3 H293274 6.356 2.456 9.924 1.7805 0.5124 -0.7057 12234TIP3 OH293275 9.859 11.739 0.040 -0.0348 -0.3209 -0.2997 12234TIP3 H193276 9.927 11.689 -0.005 1.6797 -0.2162 2.0185 12234TIP3 H293277 9.848 11.694 0.124 -1.5250 0.7683 0.1282 12235TIP3 OH293278 11.842 10.541 2.156 0.4953 0.1221 0.6400 12235TIP3 H193279 11.799 10.457 2.141 0.3303 0.2890 0.1292 12235TIP3 H293280 11.786 10.604 2.111 2.2168 0.1209 -1.6844 12236TIP3 OH293281 2.415 3.705 9.463 -0.4795 -0.1511 0.0117 12236TIP3 H193282 2.357 3.707 9.540 0.7525 -0.7215 0.9904 12236TIP3 H293283 2.448 3.794 9.455 -0.3078 -0.1815 0.3783 12237TIP3 OH293284 0.569 3.781 7.727 0.1797 0.2091 -0.5036 12237TIP3 H193285 0.661 3.756 7.716 0.0022 -0.6796 -0.1010 12237TIP3 H293286 0.533 3.713 7.783 -1.1018 -0.2882 -1.8688 12238TIP3 OH293287 8.977 4.221 0.665 -0.2538 -0.0630 -0.5737 12238TIP3 H193288 8.919 4.154 0.702 0.0010 0.9211 1.8260 12238TIP3 H293289 9.064 4.194 0.694 -0.2220 1.6140 1.0512 12239TIP3 OH293290 0.735 0.694 3.575 -0.0295 0.0685 0.1949 12239TIP3 H193291 0.811 0.637 3.578 0.2430 0.3641 -0.8031 12239TIP3 H293292 0.747 0.755 3.648 1.2396 0.7724 -0.5608 12240TIP3 OH293293 8.705 6.534 9.757 -0.0159 0.2528 0.8743 12240TIP3 H193294 8.759 6.561 9.684 0.5751 0.4547 1.3768 12240TIP3 H293295 8.617 6.564 9.734 -0.2146 -1.3198 -0.5890 12241TIP3 OH293296 4.582 11.560 11.108 -0.0862 -0.3259 0.6978 12241TIP3 H193297 4.532 11.639 11.127 1.8624 0.9760 0.6297 12241TIP3 H293298 4.657 11.590 11.056 -0.8016 -2.6140 -1.8941 12242TIP3 OH293299 4.931 10.946 2.092 -0.3712 -0.4823 0.6967 12242TIP3 H193300 4.861 10.986 2.143 0.7739 1.5532 0.7744 12242TIP3 H293301 5.011 10.965 2.142 0.2767 -2.8024 0.6535 12243TIP3 OH293302 3.195 6.568 2.972 -0.2648 0.0218 -0.1604 12243TIP3 H193303 3.140 6.492 2.957 -0.9931 0.5029 0.0101 12243TIP3 H293304 3.206 6.608 2.885 0.0809 -0.2506 -0.2427 12244TIP3 OH293305 11.018 0.209 11.017 0.0890 0.0597 0.2319 12244TIP3 H193306 10.996 0.174 10.931 0.0843 -0.7686 0.5637 12244TIP3 H293307 10.999 0.302 11.011 -1.2459 -0.2269 -0.2303 12245TIP3 OH293308 6.116 5.077 10.750 0.6117 -0.4551 -0.2286 12245TIP3 H193309 6.035 5.043 10.787 -0.6663 1.0515 -1.4783 12245TIP3 H293310 6.127 5.030 10.668 0.5999 -0.1773 -0.3941 12246TIP3 OH293311 9.159 4.919 8.352 0.0488 -0.2555 -0.2699 12246TIP3 H193312 9.127 4.903 8.263 -0.3769 -0.7924 -0.0286 12246TIP3 H293313 9.162 5.015 8.360 0.3152 -0.2035 -0.9343 12247TIP3 OH293314 4.466 8.953 3.326 -0.2767 0.0569 0.1050 12247TIP3 H193315 4.447 9.040 3.361 -1.1412 -0.4458 0.9780 12247TIP3 H293316 4.558 8.955 3.302 -0.5567 1.5409 -0.9143 12248TIP3 OH293317 6.798 4.593 3.895 0.0671 0.3911 0.3481 12248TIP3 H193318 6.736 4.554 3.956 -0.8609 0.8151 -0.2951 12248TIP3 H293319 6.756 4.585 3.809 0.4132 1.6152 0.0353 12249TIP3 OH293320 5.865 2.432 11.322 -0.0428 0.6724 -0.0992 12249TIP3 H193321 5.809 2.362 11.354 -0.0295 -0.0935 -1.6614 12249TIP3 H293322 5.953 2.406 11.348 -0.2274 1.1750 1.1211 12250TIP3 OH293323 8.462 6.773 3.169 -0.5447 0.1272 0.4831 12250TIP3 H193324 8.526 6.788 3.238 2.8061 -1.0045 -2.1224 12250TIP3 H293325 8.451 6.678 3.166 -1.8825 0.2664 0.4451 12251TIP3 OH293326 2.907 1.789 7.813 -0.3972 -0.4788 0.3772 12251TIP3 H193327 2.849 1.810 7.740 0.7413 1.0041 -0.1608 12251TIP3 H293328 2.989 1.833 7.792 0.2405 -0.7216 2.1426 12252TIP3 OH293329 2.132 5.890 9.713 -0.0517 -0.3371 0.0141 12252TIP3 H193330 2.170 5.958 9.657 0.7955 -1.0650 -0.3189 12252TIP3 H293331 2.074 5.841 9.656 -2.6904 1.6250 0.8398 12253TIP3 OH293332 8.127 10.183 12.889 0.2319 0.3322 0.0528 12253TIP3 H193333 8.121 10.098 12.846 -0.7873 0.3287 0.1719 12253TIP3 H293334 8.143 10.163 12.981 1.1456 0.3077 -0.1035 12254TIP3 OH293335 0.526 0.019 9.740 0.4355 -0.0304 0.2763 12254TIP3 H193336 0.465 0.039 9.811 0.3855 -0.6797 0.4245 12254TIP3 H293337 0.573 0.101 9.725 -1.3304 0.8602 -0.6988 12255TIP3 OH293338 6.658 0.790 8.531 0.7359 0.0162 0.2531 12255TIP3 H193339 6.604 0.868 8.520 -0.0533 -0.2620 1.7316 12255TIP3 H293340 6.597 0.717 8.517 0.8603 -0.3032 1.2859 12256TIP3 OH293341 10.183 1.550 2.176 -0.6967 -0.5230 -0.4944 12256TIP3 H193342 10.158 1.510 2.260 -1.0565 0.3082 -0.1956 12256TIP3 H293343 10.166 1.482 2.111 0.7981 -1.6479 0.2257 12257TIP3 OH293344 9.424 6.313 10.499 0.0850 0.1230 -0.1007 12257TIP3 H193345 9.386 6.377 10.439 -1.8099 -1.2139 -0.4317 12257TIP3 H293346 9.452 6.241 10.442 0.1682 -0.2864 0.4500 12258TIP3 OH293347 11.566 2.584 12.495 0.2148 -0.5237 0.1189 12258TIP3 H193348 11.631 2.570 12.426 1.6917 -0.9457 1.5120 12258TIP3 H293349 11.605 2.544 12.573 -0.6041 1.3984 1.6120 12259TIP3 OH293350 6.317 11.764 10.626 0.5704 0.0809 0.3935 12259TIP3 H193351 6.320 11.767 10.721 1.8375 0.4673 0.3587 12259TIP3 H293352 6.386 11.702 10.601 0.1268 -0.1644 -0.2635 12260TIP3 OH293353 10.105 5.888 9.999 0.4051 0.3601 0.4106 12260TIP3 H193354 10.115 5.951 9.928 -0.6299 0.9604 0.7633 12260TIP3 H293355 10.094 5.942 10.078 -1.2233 -0.2121 0.6268 12261TIP3 OH293356 11.331 10.477 11.180 -0.6790 -0.3662 -0.2651 12261TIP3 H193357 11.355 10.385 11.172 0.5387 0.0220 -1.3226 12261TIP3 H293358 11.346 10.514 11.093 -0.3709 1.0175 0.3483 12262TIP3 OH293359 2.028 11.809 0.073 -0.0011 0.3785 -0.2541 12262TIP3 H193360 1.948 11.860 0.059 0.1872 1.4049 2.0026 12262TIP3 H293361 2.019 11.734 0.014 -1.0688 2.1229 -2.4739 12263TIP3 OH293362 6.492 9.880 10.795 -0.5573 0.1209 0.0429 12263TIP3 H193363 6.517 9.931 10.718 0.3975 -0.0071 0.2527 12263TIP3 H293364 6.489 9.945 10.866 1.8761 -0.2408 0.5687 12264TIP3 OH293365 7.084 5.911 2.338 -0.0663 -0.0122 -0.1511 12264TIP3 H193366 7.107 5.998 2.306 -1.8635 0.2479 -0.8447 12264TIP3 H293367 7.016 5.927 2.404 1.4426 -0.7468 1.6704 12265TIP3 OH293368 5.902 0.313 12.460 -0.2374 0.1694 -0.4186 12265TIP3 H193369 5.959 0.353 12.395 0.5622 -1.2848 -0.6652 12265TIP3 H293370 5.871 0.386 12.514 -0.8883 1.4031 -2.3744 12266TIP3 OH293371 5.462 7.370 0.335 0.2617 0.1471 -0.5310 12266TIP3 H193372 5.556 7.380 0.352 0.0856 -0.3809 0.8648 12266TIP3 H293373 5.435 7.296 0.390 -1.1440 0.8389 -0.2431 12267TIP3 OH293374 6.131 7.264 0.490 0.1334 0.6543 -0.3762 12267TIP3 H193375 6.202 7.274 0.553 0.4587 0.2597 -0.6749 12267TIP3 H293376 6.174 7.265 0.404 -0.4162 2.2727 -0.6583 12268TIP3 OH293377 7.768 6.868 3.050 -0.5324 -0.2531 0.3922 12268TIP3 H193378 7.730 6.787 3.082 0.2617 -0.2709 1.3358 12268TIP3 H293379 7.714 6.938 3.088 -1.8427 -0.3197 -1.2323 12269TIP3 OH293380 5.187 5.692 8.816 -1.1652 0.4182 0.4971 12269TIP3 H193381 5.192 5.788 8.809 0.5418 0.2440 -1.8772 12269TIP3 H293382 5.245 5.670 8.889 0.0054 1.1049 -0.2047 12270TIP3 OH293383 4.945 3.504 11.668 0.3835 0.2400 0.0594 12270TIP3 H193384 4.995 3.499 11.749 0.3076 -0.0325 0.0909 12270TIP3 H293385 4.917 3.414 11.651 0.6711 0.2414 -0.4434 12271TIP3 OH293386 5.683 7.707 9.750 -0.1159 -0.3088 0.7383 12271TIP3 H193387 5.674 7.667 9.836 2.1322 -1.0270 0.7096 12271TIP3 H293388 5.774 7.689 9.725 -0.3843 0.8742 -1.2874 12272TIP3 OH293389 1.926 7.400 0.592 0.4148 0.0061 -0.1453 12272TIP3 H193390 1.971 7.391 0.508 -1.1670 -1.1263 -0.9245 12272TIP3 H293391 1.943 7.317 0.637 0.1627 0.0765 0.0811 12273TIP3 OH293392 5.248 10.610 1.512 0.1271 -0.1219 -0.4023 12273TIP3 H193393 5.153 10.600 1.515 0.2689 -1.5264 0.4163 12273TIP3 H293394 5.282 10.522 1.529 1.5836 -0.1569 -2.9985 12274TIP3 OH293395 5.202 9.799 3.431 -0.1012 -0.0248 -0.5001 12274TIP3 H193396 5.249 9.853 3.368 -0.8626 -0.1685 -1.2037 12274TIP3 H293397 5.267 9.779 3.499 0.9925 -0.6041 -1.6769 12275TIP3 OH293398 1.827 7.994 1.256 -0.3081 0.4322 0.0261 12275TIP3 H193399 1.847 7.964 1.345 1.6400 1.7170 0.0729 12275TIP3 H293400 1.894 8.060 1.237 -1.3814 1.0263 -1.9705 12276TIP3 OH293401 5.671 2.783 4.296 0.2793 0.2296 -0.0342 12276TIP3 H193402 5.599 2.820 4.347 1.2820 0.3839 1.3352 12276TIP3 H293403 5.650 2.806 4.205 -1.6969 -0.2937 0.2531 12277TIP3 OH293404 4.146 6.074 11.007 -0.3959 0.1591 0.4365 12277TIP3 H193405 4.155 6.165 11.036 1.0145 0.3545 -0.4844 12277TIP3 H293406 4.115 6.081 10.916 1.0153 -0.1988 -0.1037 12278TIP3 OH293407 11.805 9.613 0.117 -0.5085 -0.2833 -0.1887 12278TIP3 H193408 11.710 9.618 0.107 -0.5127 1.1012 0.3338 12278TIP3 H293409 11.821 9.645 0.206 0.4445 -0.7162 -0.1941 12279TIP3 OH293410 2.358 5.549 2.177 0.4965 0.0304 0.1374 12279TIP3 H193411 2.284 5.541 2.116 2.4478 1.4877 -2.6745 12279TIP3 H293412 2.376 5.459 2.203 -1.0232 -0.5672 -0.6803 12280TIP3 OH293413 1.112 0.325 11.126 0.5859 -0.0926 -0.1124 12280TIP3 H193414 1.093 0.261 11.057 0.4850 1.4890 -1.6272 12280TIP3 H293415 1.175 0.385 11.086 0.0472 1.2263 0.9572 12281TIP3 OH293416 3.172 6.557 2.633 0.7627 0.2020 0.3572 12281TIP3 H193417 3.176 6.650 2.609 1.4985 0.1501 0.2481 12281TIP3 H293418 3.241 6.516 2.580 1.4843 -0.1520 1.5357 12282TIP3 OH293419 0.505 4.216 9.504 0.5438 -0.0041 0.3086 12282TIP3 H193420 0.504 4.229 9.599 2.1084 0.8589 0.2436 12282TIP3 H293421 0.577 4.155 9.489 -0.5242 -1.1640 -0.2337 12283TIP3 OH293422 10.078 3.592 1.654 -0.2684 0.1664 0.0626 12283TIP3 H193423 10.102 3.500 1.666 -0.5715 -0.0871 -1.1496 12283TIP3 H293424 10.162 3.638 1.646 -0.1265 -0.2305 -0.8364 12284TIP3 OH293425 8.538 9.805 11.286 -0.5730 -0.1306 -0.3473 12284TIP3 H193426 8.512 9.896 11.269 -0.4346 -0.1566 -0.6947 12284TIP3 H293427 8.633 9.807 11.287 -0.5682 -0.1130 0.5150 12285TIP3 OH293428 8.373 9.308 1.859 0.2337 -0.1895 -0.0285 12285TIP3 H193429 8.390 9.394 1.821 -0.0495 0.3424 1.0077 12285TIP3 H293430 8.355 9.252 1.784 -2.4021 1.2914 -0.6292 12286TIP3 OH293431 4.948 11.601 2.633 0.2429 0.1297 0.5829 12286TIP3 H193432 4.865 11.574 2.671 -0.3297 1.5682 0.3916 12286TIP3 H293433 4.967 11.685 2.673 0.0926 1.2564 -1.5405 12287TIP3 OH293434 9.873 1.018 9.506 0.0254 0.3644 -0.0098 12287TIP3 H193435 9.830 1.104 9.509 -0.2242 0.2093 1.0168 12287TIP3 H293436 9.941 1.028 9.439 0.9000 1.7748 1.0392 12288TIP3 OH293437 4.230 2.189 12.475 0.0877 0.6308 0.4916 12288TIP3 H193438 4.281 2.142 12.542 1.4014 1.3388 0.0343 12288TIP3 H293439 4.287 2.262 12.449 -1.2160 1.5040 -0.0052 12289TIP3 OH293440 8.559 8.849 3.566 -0.2672 -0.2449 0.0793 12289TIP3 H193441 8.541 8.931 3.613 0.0294 -0.2758 0.2509 12289TIP3 H293442 8.503 8.853 3.489 -0.7657 -0.1987 0.4447 12290TIP3 OH293443 8.718 8.076 0.673 0.2988 -0.1085 -1.3355 12290TIP3 H193444 8.651 8.025 0.628 -2.4702 0.5860 1.6020 12290TIP3 H293445 8.717 8.162 0.631 1.8803 -1.0597 -3.4755 12291TIP3 OH293446 5.903 10.663 0.964 -0.2311 0.3204 0.3113 12291TIP3 H193447 5.811 10.687 0.958 0.1959 2.1128 0.1707 12291TIP3 H293448 5.918 10.604 0.890 -1.3686 -0.4703 0.6824 12292TIP3 OH293449 0.656 3.059 2.498 0.1289 0.2078 0.0360 12292TIP3 H193450 0.586 3.123 2.486 1.0392 0.9939 -1.5455 12292TIP3 H293451 0.626 2.980 2.453 -0.6455 -0.2373 1.2804 12293TIP3 OH293452 8.174 9.502 8.840 -0.0580 0.1235 0.2741 12293TIP3 H193453 8.259 9.480 8.801 -0.5172 0.2492 -0.8388 12293TIP3 H293454 8.196 9.560 8.913 0.9004 -0.9429 0.8781 12294TIP3 OH293455 6.770 4.253 2.906 0.0295 0.4002 -0.1284 12294TIP3 H193456 6.697 4.207 2.947 0.8158 -0.1836 0.6501 12294TIP3 H293457 6.806 4.189 2.844 2.5979 -1.0427 2.6176 12295TIP3 OH293458 5.780 2.907 0.061 0.0433 0.3716 -0.0054 12295TIP3 H193459 5.850 2.868 0.113 -1.0357 -0.3513 0.9746 12295TIP3 H293460 5.732 2.962 0.123 0.9225 2.5205 -1.1301 12296TIP3 OH293461 4.408 0.372 8.386 -0.6270 -0.3000 -0.0048 12296TIP3 H193462 4.435 0.337 8.471 1.3859 0.1876 -0.3909 12296TIP3 H293463 4.431 0.304 8.324 0.5823 0.4873 -0.4458 12297TIP3 OH293464 7.437 1.455 10.903 -0.0343 0.3759 -0.3149 12297TIP3 H193465 7.346 1.467 10.926 0.3281 0.7936 0.9524 12297TIP3 H293466 7.486 1.498 10.972 1.1264 0.6670 -1.2796 12298TIP3 OH293467 10.152 1.822 10.619 0.2229 -0.2442 -0.2294 12298TIP3 H193468 10.166 1.916 10.624 -0.3147 -0.1820 0.1279 12298TIP3 H293469 10.104 1.810 10.537 -2.3233 0.1332 1.1155 12299TIP3 OH293470 0.917 8.559 10.193 0.1042 -0.4070 -0.1633 12299TIP3 H193471 0.921 8.520 10.106 -0.9442 -1.0059 0.0409 12299TIP3 H293472 0.834 8.607 10.195 0.0806 -0.4572 0.5217 12300TIP3 OH293473 3.121 2.058 3.918 0.0998 -0.4532 -0.0714 12300TIP3 H193474 3.113 2.149 3.892 0.3674 0.1583 1.8162 12300TIP3 H293475 3.068 2.051 3.998 2.3255 -1.1988 1.4409 12301TIP3 OH293476 9.857 0.760 0.330 0.0657 0.4233 -0.2359 12301TIP3 H193477 9.862 0.723 0.419 -0.6749 0.8167 -0.0231 12301TIP3 H293478 9.907 0.699 0.276 -0.6709 -0.5968 0.2017 12302TIP3 OH293479 11.555 6.592 10.649 0.1879 0.2026 -0.0903 12302TIP3 H193480 11.491 6.656 10.681 0.3960 0.4329 -0.1268 12302TIP3 H293481 11.639 6.621 10.686 0.1661 -0.5048 0.5414 12303TIP3 OH293482 11.056 9.518 11.824 0.3152 -0.2857 0.6474 12303TIP3 H193483 11.001 9.583 11.781 -0.6503 -1.1644 0.5142 12303TIP3 H293484 11.031 9.523 11.916 -0.1112 -0.7790 0.5665 12304TIP3 OH293485 11.248 3.559 11.869 -0.3698 0.6909 -0.2785 12304TIP3 H193486 11.222 3.596 11.953 -0.8806 1.9058 -0.9407 12304TIP3 H293487 11.313 3.621 11.835 -0.9524 0.7917 -1.2411 12305TIP3 OH293488 4.333 5.875 10.889 -0.1136 0.0405 -0.6510 12305TIP3 H193489 4.273 5.897 10.818 0.6430 0.9047 -1.0421 12305TIP3 H293490 4.291 5.910 10.967 -0.8080 -0.6561 -0.6917 12306TIP3 OH293491 2.814 5.164 10.627 -0.2944 0.5865 -0.0319 12306TIP3 H193492 2.882 5.218 10.668 0.1919 -0.2690 0.3256 12306TIP3 H293493 2.810 5.086 10.682 -0.3984 -0.1022 -0.9998 12307TIP3 OH293494 1.148 11.518 10.372 0.8767 -0.6768 -0.0477 12307TIP3 H193495 1.084 11.487 10.436 -0.4483 -1.4533 -1.6658 12307TIP3 H293496 1.232 11.489 10.407 0.6146 1.6336 2.8853 12308TIP3 OH293497 7.166 6.300 11.614 -0.6798 -0.1116 0.4334 12308TIP3 H193498 7.123 6.323 11.532 -2.0911 0.4917 1.3079 12308TIP3 H293499 7.256 6.278 11.589 -1.2229 -0.4345 -1.3189 12309TIP3 OH293500 11.495 10.832 0.798 -0.0344 -0.2878 0.2231 12309TIP3 H193501 11.494 10.919 0.759 -1.2741 -0.7686 -0.9034 12309TIP3 H293502 11.579 10.794 0.772 0.2030 0.3007 0.1242 12310TIP3 OH293503 11.422 9.557 0.999 -0.4708 0.1640 -0.1733 12310TIP3 H193504 11.417 9.574 1.093 0.9496 0.0263 -0.0493 12310TIP3 H293505 11.387 9.468 0.989 -0.4168 0.0926 0.2596 12311TIP3 OH293506 1.949 0.401 3.146 0.5093 -0.1751 -0.0612 12311TIP3 H193507 1.949 0.452 3.065 -0.8066 -0.3537 -0.1975 12311TIP3 H293508 1.949 0.467 3.215 0.6532 -0.0073 -0.2208 12312TIP3 OH293509 9.363 5.186 3.055 -0.2214 -0.6489 0.3572 12312TIP3 H193510 9.437 5.171 2.997 -1.7784 0.3957 -2.0448 12312TIP3 H293511 9.301 5.116 3.034 -0.2065 -1.1992 1.9578 12313TIP3 OH293512 0.216 3.721 11.732 -0.1837 0.5542 0.0766 12313TIP3 H193513 0.166 3.753 11.656 2.5235 1.2934 -1.5097 12313TIP3 H293514 0.150 3.678 11.787 -2.2392 -0.3349 -2.8303 12314TIP3 OH293515 8.702 0.367 10.089 -0.4902 -0.3947 -0.3788 12314TIP3 H193516 8.753 0.331 10.016 -0.1621 -1.0303 0.1552 12314TIP3 H293517 8.622 0.314 10.091 -1.0416 0.3707 -0.9896 12315TIP3 OH293518 10.379 8.381 8.554 -0.2019 -0.5168 -0.2705 12315TIP3 H193519 10.290 8.403 8.527 -0.2848 0.7382 0.8787 12315TIP3 H293520 10.415 8.464 8.588 1.8560 -0.6865 -1.8490 12316TIP3 OH293521 10.272 11.660 11.471 0.1337 0.0730 -0.2643 12316TIP3 H193522 10.341 11.656 11.405 1.0822 1.0388 0.6318 12316TIP3 H293523 10.311 11.618 11.548 -0.5376 0.0078 0.0464 12317TIP3 OH293524 6.077 1.370 3.707 -0.0133 -0.1871 0.2801 12317TIP3 H193525 6.107 1.390 3.618 -1.3767 -0.9701 -0.3928 12317TIP3 H293526 6.099 1.278 3.720 -2.1753 -0.8605 -0.3237 12318TIP3 OH293527 10.575 3.773 3.527 0.2278 -0.0190 0.1350 12318TIP3 H193528 10.585 3.861 3.489 -0.0416 -0.7315 -1.6811 12318TIP3 H293529 10.499 3.736 3.481 0.1597 -1.1028 1.0903 12319TIP3 OH293530 5.055 8.650 3.917 -0.1139 0.1721 0.1542 12319TIP3 H193531 5.017 8.570 3.881 -1.2435 0.5482 0.4475 12319TIP3 H293532 4.990 8.680 3.981 0.2412 1.3663 -0.0226 12320TIP3 OH293533 7.444 11.765 12.238 0.0277 -0.3765 0.0852 12320TIP3 H193534 7.436 11.700 12.169 -0.2898 -0.2465 -0.0032 12320TIP3 H293535 7.361 11.761 12.285 -0.4835 0.8065 -0.6721 12321TIP3 OH293536 2.121 4.930 9.383 -0.2284 -0.0786 0.3421 12321TIP3 H193537 2.141 4.843 9.418 1.7072 -0.4751 -1.5030 12321TIP3 H293538 2.096 4.982 9.459 -0.8481 -2.0809 1.5681 12322TIP3 OH293539 2.944 3.507 1.743 0.7816 0.1374 -0.0897 12322TIP3 H193540 2.977 3.421 1.767 -0.5874 -0.7771 -1.3229 12322TIP3 H293541 2.971 3.518 1.652 0.6796 0.8892 -0.0330 12323TIP3 OH293542 0.726 4.912 9.330 -0.0658 -0.0912 -0.6835 12323TIP3 H193543 0.714 4.843 9.264 1.5412 -0.0621 -1.0393 12323TIP3 H293544 0.794 4.878 9.388 -0.8949 0.2335 0.5111 12324TIP3 OH293545 1.522 2.259 3.283 0.3069 -0.3622 0.1527 12324TIP3 H193546 1.576 2.267 3.361 0.7637 -0.9935 -0.0946 12324TIP3 H293547 1.499 2.166 3.279 3.4247 -1.2034 -2.4991 12325TIP3 OH293548 6.423 4.430 4.083 -0.0850 -0.1278 -0.0004 12325TIP3 H193549 6.339 4.387 4.099 -0.7718 1.3484 0.5015 12325TIP3 H293550 6.436 4.422 3.988 -0.7791 -0.3637 -0.0786 12326TIP3 OH293551 4.528 5.568 10.254 0.0437 0.3794 0.4296 12326TIP3 H193552 4.459 5.530 10.309 -0.9470 -0.4321 -1.3018 12326TIP3 H293553 4.536 5.508 10.180 -0.6796 2.8117 -1.7655 12327TIP3 OH293554 8.221 2.370 8.486 -0.3697 -0.2339 -0.0019 12327TIP3 H193555 8.304 2.399 8.526 -1.0213 0.2362 1.0553 12327TIP3 H293556 8.206 2.433 8.415 1.2022 -1.5392 -1.5978 12328TIP3 OH293557 1.388 8.765 11.872 0.1489 -0.0840 -0.1815 12328TIP3 H193558 1.438 8.812 11.806 0.4576 0.3141 0.3259 12328TIP3 H293559 1.297 8.791 11.856 -0.0972 -1.7598 -1.8875 12329TIP3 OH293560 10.209 9.677 12.555 0.8137 0.0261 -0.6267 12329TIP3 H193561 10.170 9.614 12.617 -0.0570 0.1954 -0.9838 12329TIP3 H293562 10.204 9.761 12.601 0.0216 0.1776 -0.9797 12330TIP3 OH293563 6.583 0.561 12.134 -0.1650 0.1121 0.3789 12330TIP3 H193564 6.638 0.590 12.208 -1.6473 -2.9929 2.9590 12330TIP3 H293565 6.645 0.519 12.074 0.5819 -2.4850 2.7661 12331TIP3 OH293566 11.514 1.090 9.707 0.5728 -0.1099 -0.1971 12331TIP3 H193567 11.496 1.077 9.614 -1.1990 1.1409 -0.0990 12331TIP3 H293568 11.589 1.150 9.709 -0.4426 1.2437 -0.9052 12332TIP3 OH293569 6.654 2.781 12.795 0.1457 -0.1468 -0.5795 12332TIP3 H193570 6.656 2.757 12.702 1.9403 1.1446 -0.9281 12332TIP3 H293571 6.717 2.723 12.837 -2.5648 -2.6031 0.4335 12333TIP3 OH293572 3.696 8.835 10.780 0.8191 0.3939 -0.4540 12333TIP3 H193573 3.651 8.788 10.850 -0.0194 2.8145 0.7564 12333TIP3 H293574 3.628 8.856 10.717 0.5058 2.4721 0.4859 12334TIP3 OH293575 10.838 0.590 12.145 -0.2913 -1.0851 -0.4549 12334TIP3 H193576 10.886 0.588 12.063 -0.4068 0.8862 -0.6305 12334TIP3 H293577 10.876 0.520 12.198 1.1946 -1.0550 -1.4413 12335TIP3 OH293578 10.580 1.945 9.512 0.3421 -0.0929 -0.0911 12335TIP3 H193579 10.571 1.884 9.438 -1.3143 -1.5472 1.2232 12335TIP3 H293580 10.674 1.957 9.522 0.7917 -3.0370 0.0205 12336TIP3 OH293581 8.742 1.713 1.723 0.5008 -0.2945 0.1700 12336TIP3 H193582 8.713 1.641 1.779 0.1279 -0.7293 -0.5669 12336TIP3 H293583 8.836 1.719 1.738 0.8605 -2.1332 -1.0843 12337TIP3 OH293584 1.321 2.641 1.881 0.2760 0.2103 -0.5276 12337TIP3 H193585 1.271 2.691 1.945 0.5724 -0.4993 0.2704 12337TIP3 H293586 1.411 2.646 1.912 0.1823 -1.7069 0.1951 12338TIP3 OH293587 11.362 0.940 11.003 0.2606 0.5167 0.1290 12338TIP3 H193588 11.437 0.998 10.991 -0.3075 1.0033 -1.3380 12338TIP3 H293589 11.339 0.912 10.914 0.2020 -1.5693 0.7560 12339TIP3 OH293590 10.540 8.583 11.701 0.3068 0.0855 -0.0610 12339TIP3 H193591 10.528 8.580 11.606 -0.0032 -1.5515 0.0041 12339TIP3 H293592 10.626 8.625 11.713 0.5099 -0.0167 -1.0641 12340TIP3 OH293593 5.006 5.484 9.703 0.3284 -0.1627 -0.2413 12340TIP3 H193594 4.952 5.537 9.761 1.5866 2.1179 -1.0303 12340TIP3 H293595 4.998 5.526 9.618 1.4695 -1.1782 -0.8833 12341TIP3 OH293596 0.775 7.927 0.576 -0.6764 -0.4426 0.4853 12341TIP3 H193597 0.859 7.898 0.540 -1.5220 -0.1207 -1.9485 12341TIP3 H293598 0.786 7.919 0.670 2.5242 0.7949 0.3612 12342TIP3 OH293599 6.223 2.476 3.037 0.0493 0.1682 -0.4166 12342TIP3 H193600 6.314 2.474 3.008 -0.7690 0.5240 -3.2722 12342TIP3 H293601 6.228 2.511 3.126 2.6581 0.4955 -0.5966 12343TIP3 OH293602 1.547 9.651 8.048 -0.3742 0.0855 -0.5354 12343TIP3 H193603 1.602 9.586 8.090 0.1206 0.7879 -0.0626 12343TIP3 H293604 1.460 9.611 8.044 -0.3650 -0.1289 0.8879 12344TIP3 OH293605 2.503 11.329 4.492 0.3961 1.0430 -0.4130 12344TIP3 H193606 2.459 11.280 4.422 1.1741 -1.0459 0.4651 12344TIP3 H293607 2.585 11.281 4.507 0.0667 1.1306 2.1951 12345TIP3 OH293608 4.085 8.292 11.924 0.1144 0.1148 0.5484 12345TIP3 H193609 4.143 8.367 11.933 -1.3040 1.1527 1.2896 12345TIP3 H293610 4.111 8.233 11.995 0.0166 0.7472 1.1211 12346TIP3 OH293611 7.228 7.651 8.901 -0.2297 -0.3435 -0.7688 12346TIP3 H193612 7.299 7.596 8.868 2.0266 1.5742 0.6173 12346TIP3 H293613 7.269 7.708 8.965 -2.9375 1.3097 -0.3404 12347TIP3 OH293614 6.678 8.616 12.740 0.0031 0.1877 0.3612 12347TIP3 H193615 6.649 8.600 12.830 1.0357 1.4083 0.9387 12347TIP3 H293616 6.774 8.613 12.745 0.0880 1.1290 -0.5306 12348TIP3 OH293617 0.108 10.868 9.983 0.2463 -0.0549 -0.3862 12348TIP3 H193618 0.051 10.794 10.004 1.2546 -0.5733 0.6591 12348TIP3 H293619 0.192 10.844 10.022 0.6975 1.4820 -0.3792 12349TIP3 OH293620 8.373 5.239 1.504 0.3828 0.1086 0.2519 12349TIP3 H193621 8.400 5.314 1.556 1.1896 -0.6274 0.9213 12349TIP3 H293622 8.451 5.184 1.498 -0.4041 -1.0732 0.4630 12350TIP3 OH293623 0.580 9.633 2.650 0.1407 0.3863 0.4922 12350TIP3 H193624 0.636 9.556 2.659 -0.7528 -0.2983 0.3970 12350TIP3 H293625 0.562 9.640 2.557 0.9776 1.2863 0.3845 12351TIP3 OH293626 10.924 7.292 11.300 -0.1390 0.4384 0.1580 12351TIP3 H193627 10.953 7.363 11.358 0.6817 -0.0529 0.3518 12351TIP3 H293628 10.884 7.337 11.226 -0.0487 1.0967 0.4979 12352TIP3 OH293629 11.007 8.614 12.832 0.2736 -0.7673 0.0587 12352TIP3 H193630 11.090 8.567 12.837 -0.6036 -2.2052 2.3206 12352TIP3 H293631 10.946 8.551 12.794 0.3273 0.6174 -2.5942 12353TIP3 OH293632 1.045 3.585 10.892 0.0930 0.2490 0.0644 12353TIP3 H193633 0.991 3.516 10.929 1.3674 -0.1953 1.1640 12353TIP3 H293634 1.065 3.556 10.803 0.3527 -0.6552 0.4137 12354TIP3 OH293635 4.672 8.536 12.200 -0.3394 0.2015 -0.4279 12354TIP3 H193636 4.712 8.458 12.162 1.4924 0.6512 0.4519 12354TIP3 H293637 4.736 8.568 12.264 -0.5571 2.9797 -1.4367 12355TIP3 OH293638 7.740 4.846 3.285 -0.0628 -0.2372 0.1061 12355TIP3 H193639 7.676 4.857 3.355 0.7917 -0.6789 0.9706 12355TIP3 H293640 7.769 4.935 3.265 1.0977 -0.2337 1.6653 12356TIP3 OH293641 1.837 6.516 11.582 -0.1752 -0.1749 -0.1673 12356TIP3 H193642 1.812 6.529 11.491 0.5392 1.6285 -0.1442 12356TIP3 H293643 1.828 6.421 11.596 0.1648 -0.5704 -2.2441 12357TIP3 OH293644 8.563 3.666 10.298 0.2678 0.0977 -0.0769 12357TIP3 H193645 8.524 3.580 10.310 2.0542 -0.5384 1.8219 12357TIP3 H293646 8.638 3.651 10.240 -1.3191 1.0714 -2.5948 12358TIP3 OH293647 11.113 7.509 12.641 0.2003 -0.4285 -0.2358 12358TIP3 H193648 11.163 7.505 12.723 -0.6273 -0.3618 0.2838 12358TIP3 H293649 11.119 7.600 12.613 3.0567 -1.0222 -1.9163 12359TIP3 OH293650 5.126 0.123 3.234 -0.0603 -0.0051 -0.6355 12359TIP3 H193651 5.203 0.082 3.195 -0.1698 -0.1392 -0.7099 12359TIP3 H293652 5.052 0.086 3.187 -0.2012 -0.2879 -0.1972 12360TIP3 OH293653 3.375 9.103 9.505 0.2435 0.1177 0.2232 12360TIP3 H193654 3.423 9.031 9.467 0.2707 0.6641 -0.8081 12360TIP3 H293655 3.442 9.161 9.541 0.3673 0.7646 -1.0082 12361TIP3 OH293656 9.386 7.579 12.034 -0.0868 0.0239 -0.0272 12361TIP3 H193657 9.409 7.651 12.092 -3.1819 1.6840 -0.5867 12361TIP3 H293658 9.431 7.599 11.952 -0.3590 0.9852 0.0445 12362TIP3 OH293659 4.098 7.808 9.237 0.2600 0.5524 0.2889 12362TIP3 H193660 4.062 7.802 9.326 0.2803 -1.0714 0.2145 12362TIP3 H293661 4.162 7.879 9.242 0.1683 0.5748 1.5300 12363TIP3 OH293662 6.085 6.829 0.055 -0.3057 -0.1390 0.4842 12363TIP3 H193663 6.038 6.860 -0.022 0.9231 -0.5455 -0.4582 12363TIP3 H293664 6.123 6.745 0.029 -0.3202 -0.5493 1.7094 12364TIP3 OH293665 4.443 5.273 2.198 0.3007 -0.4065 0.3350 12364TIP3 H193666 4.539 5.278 2.194 0.2231 1.2239 -1.1792 12364TIP3 H293667 4.416 5.268 2.106 -1.0800 -0.0929 0.6998 12365TIP3 OH293668 5.570 6.281 1.415 -1.2276 0.1860 -0.0844 12365TIP3 H193669 5.627 6.356 1.395 -1.2771 0.5705 1.1475 12365TIP3 H293670 5.628 6.218 1.457 -1.8231 0.9382 2.0053 12366TIP3 OH293671 9.775 4.804 12.369 0.7079 -0.4214 0.1050 12366TIP3 H193672 9.735 4.717 12.363 -2.6618 1.0462 -1.1721 12366TIP3 H293673 9.793 4.829 12.279 0.2039 0.7916 0.3194 12367TIP3 OH293674 1.883 6.731 1.041 -0.4488 -0.4952 -0.0367 12367TIP3 H193675 1.938 6.769 0.974 0.1210 0.2848 0.8490 12367TIP3 H293676 1.857 6.645 1.006 0.1178 -0.2503 -1.0770 12368TIP3 OH293677 11.730 2.736 3.236 -0.3409 -0.2951 0.0440 12368TIP3 H193678 11.683 2.728 3.153 -0.9170 -1.4383 0.4551 12368TIP3 H293679 11.712 2.654 3.282 -0.1861 0.3959 1.3848 12369TIP3 OH293680 2.446 2.291 0.142 -0.5491 -0.3200 0.2585 12369TIP3 H193681 2.524 2.314 0.193 -0.8388 0.2745 0.4514 12369TIP3 H293682 2.395 2.234 0.200 -1.0415 0.6298 0.7843 12370TIP3 OH293683 9.757 5.816 10.531 -0.3504 -0.0065 0.1318 12370TIP3 H193684 9.736 5.807 10.623 0.9393 -0.2842 0.4242 12370TIP3 H293685 9.674 5.802 10.485 -1.1191 0.6970 1.2614 12371TIP3 OH293686 7.713 2.555 9.258 0.4292 -0.1723 -0.1100 12371TIP3 H193687 7.773 2.617 9.299 -0.4037 -0.9788 2.5283 12371TIP3 H293688 7.768 2.480 9.237 0.5204 -0.7248 1.8747 12372TIP3 OH293689 2.255 9.267 1.994 0.3575 0.4378 0.0360 12372TIP3 H193690 2.315 9.342 1.994 -0.8751 1.4527 0.4492 12372TIP3 H293691 2.168 9.306 1.996 -0.3222 -1.0187 -0.2180 12373TIP3 OH293692 0.122 1.056 12.857 0.1659 0.4846 -0.3026 12373TIP3 H193693 0.197 1.115 12.865 1.2429 -0.8190 -0.2496 12373TIP3 H293694 0.058 1.103 12.805 1.5298 1.1832 -1.3907 12374TIP3 OH293695 1.357 4.149 1.997 0.1668 -0.2533 -0.0694 12374TIP3 H193696 1.442 4.191 2.009 0.1794 -0.4329 0.5116 12374TIP3 H293697 1.318 4.149 2.084 -0.4933 -0.0418 -0.3616 12375TIP3 OH293698 4.928 9.149 11.300 -0.5919 -0.1192 0.7345 12375TIP3 H193699 4.974 9.085 11.355 -2.5055 -1.7560 0.5628 12375TIP3 H293700 4.836 9.123 11.306 -1.3280 2.1049 -0.1073 12376TIP3 OH293701 0.437 4.726 12.134 -0.0853 -0.1869 -0.6987 12376TIP3 H193702 0.457 4.792 12.068 1.9461 -0.2654 -0.2386 12376TIP3 H293703 0.399 4.776 12.207 -1.2201 0.0515 -1.4282 12377TIP3 OH293704 3.359 1.306 11.850 -0.2687 0.1950 -0.4145 12377TIP3 H193705 3.321 1.276 11.932 0.6784 -0.5020 -0.2170 12377TIP3 H293706 3.390 1.227 11.807 -3.6083 0.1014 -3.0017 12378TIP3 OH293707 0.566 0.929 11.187 0.5472 -0.1826 0.1026 12378TIP3 H193708 0.529 0.926 11.275 0.8923 -0.1227 0.2534 12378TIP3 H293709 0.583 1.021 11.171 -0.1820 -0.1115 -0.3161 12379TIP3 OH293710 10.647 5.674 1.076 0.0964 -0.0695 0.2701 12379TIP3 H193711 10.689 5.627 1.148 1.6182 1.0210 0.1463 12379TIP3 H293712 10.591 5.738 1.120 0.6365 0.2583 0.4936 12380TIP3 OH293713 7.899 6.731 0.010 0.4853 -0.3442 -0.6254 12380TIP3 H193714 7.917 6.742 0.103 0.0930 2.4009 -0.8054 12380TIP3 H293715 7.874 6.639 0.002 2.6794 -1.2578 1.5688 12381TIP3 OH293716 8.105 5.213 1.470 -0.4763 -0.3273 -0.8257 12381TIP3 H193717 8.182 5.267 1.453 -0.4540 -0.1451 -0.2023 12381TIP3 H293718 8.141 5.126 1.491 -0.4820 -0.4328 -1.2412 12382TIP3 OH293719 5.560 8.797 2.009 -0.1826 0.6792 0.6411 12382TIP3 H193720 5.559 8.702 2.010 1.2530 0.6431 0.9142 12382TIP3 H293721 5.517 8.821 1.927 3.0451 -0.3553 -1.5683 12383TIP3 OH293722 1.041 1.496 7.904 0.0389 0.6205 0.6084 12383TIP3 H193723 0.988 1.416 7.900 0.4908 0.0225 3.9017 12383TIP3 H293724 0.980 1.566 7.883 -1.0418 -0.3816 0.2864 12384TIP3 OH293725 5.865 8.090 10.128 -0.5377 0.0131 -0.1628 12384TIP3 H193726 5.894 8.106 10.038 -0.5132 -1.0042 -0.3420 12384TIP3 H293727 5.858 7.995 10.135 -1.5398 0.1237 0.6017 12385TIP3 OH293728 6.409 6.090 12.453 -0.0174 -0.3076 -0.1703 12385TIP3 H193729 6.480 6.111 12.514 1.6322 -0.7233 -1.8488 12385TIP3 H293730 6.437 6.129 12.370 -0.8849 -1.9948 -1.3121 12386TIP3 OH293731 0.465 4.588 10.236 -0.0988 -0.0274 -0.8294 12386TIP3 H193732 0.401 4.532 10.193 -0.4582 -1.2587 1.1564 12386TIP3 H293733 0.536 4.529 10.260 -0.4968 0.2649 1.3227 12387TIP3 OH293734 8.808 9.325 2.652 -0.1362 0.1644 -0.0590 12387TIP3 H193735 8.875 9.263 2.625 0.6402 0.5234 0.9734 12387TIP3 H293736 8.816 9.329 2.748 0.3181 2.3614 -0.1382 12388TIP3 OH293737 0.612 4.753 0.876 0.4322 -0.5688 0.0987 12388TIP3 H193738 0.530 4.795 0.901 1.5453 1.5978 0.3962 12388TIP3 H293739 0.664 4.824 0.838 0.8759 -2.5428 -3.4505 12389TIP3 OH293740 4.904 3.247 11.619 -0.3807 -0.0863 -0.0574 12389TIP3 H193741 4.940 3.228 11.706 0.7007 0.3614 -0.3966 12389TIP3 H293742 4.810 3.230 11.628 -0.2219 -0.4455 1.0824 12390TIP3 OH293743 1.898 1.701 10.278 -0.3296 0.5015 -0.4061 12390TIP3 H193744 1.855 1.738 10.200 -1.1176 -1.0721 -0.7628 12390TIP3 H293745 1.973 1.654 10.243 0.7966 1.8677 0.0670 12391TIP3 OH293746 5.657 2.391 0.353 0.1279 -0.4230 0.4252 12391TIP3 H193747 5.598 2.356 0.286 -0.1551 1.1141 -0.1591 12391TIP3 H293748 5.725 2.437 0.304 -0.2746 1.0309 1.1755 12392TIP3 OH293749 6.547 4.545 11.316 0.1597 -0.6713 -0.2914 12392TIP3 H193750 6.483 4.615 11.302 0.6511 -0.4569 -1.5993 12392TIP3 H293751 6.580 4.525 11.229 -0.5877 -3.1559 -0.0682 12393TIP3 OH293752 2.175 3.973 11.000 0.0664 -0.9008 -0.3400 12393TIP3 H193753 2.178 3.878 11.000 1.5152 -0.8833 -0.3580 12393TIP3 H293754 2.131 3.996 11.082 0.2765 -1.5748 -0.0293 12394TIP3 OH293755 9.151 6.399 8.615 0.0711 0.2812 0.3833 12394TIP3 H193756 9.175 6.410 8.523 -2.0107 -3.0387 -0.7755 12394TIP3 H293757 9.214 6.335 8.649 0.8603 1.5249 1.3570 12395TIP3 OH293758 5.134 3.674 10.769 -0.0859 -0.4741 -0.3262 12395TIP3 H193759 5.049 3.714 10.752 0.2982 0.1579 -0.8040 12395TIP3 H293760 5.178 3.735 10.827 0.5516 -0.1267 -1.1539 12396TIP3 OH293761 10.230 1.913 8.842 -0.1503 0.0235 0.2284 12396TIP3 H193762 10.164 1.843 8.848 0.7801 -0.9172 -0.2839 12396TIP3 H293763 10.240 1.944 8.932 -0.5736 -0.5002 0.4638 12397TIP3 OH293764 1.442 5.705 8.921 -0.1391 -0.2182 0.6267 12397TIP3 H193765 1.494 5.674 8.847 0.4576 -1.7494 1.6308 12397TIP3 H293766 1.440 5.800 8.911 1.4373 -0.2576 -0.3561 12398TIP3 OH293767 4.428 2.945 12.622 0.4872 0.7230 0.6608 12398TIP3 H193768 4.447 2.960 12.714 1.4251 0.6993 0.4849 12398TIP3 H293769 4.380 2.862 12.620 1.4415 0.1470 1.0431 12399TIP3 OH293770 2.335 7.193 11.543 0.4292 -0.0432 -0.4388 12399TIP3 H193771 2.347 7.138 11.620 1.7461 -0.3064 -0.8098 12399TIP3 H293772 2.295 7.273 11.577 -3.1780 -1.7529 -0.1112 12400TIP3 OH293773 5.318 2.769 1.091 -0.2682 -0.0161 0.1371 12400TIP3 H193774 5.297 2.849 1.044 4.0129 1.7993 0.8095 12400TIP3 H293775 5.305 2.791 1.184 1.0250 0.0339 0.3313 12401TIP3 OH293776 8.313 8.272 0.173 0.3861 0.0425 -0.4053 12401TIP3 H193777 8.362 8.227 0.242 0.7960 0.1731 -0.6084 12401TIP3 H293778 8.221 8.255 0.194 0.3376 2.2427 1.7038 12402TIP3 OH293779 6.652 3.320 0.109 0.1569 -0.2232 0.4341 12402TIP3 H193780 6.653 3.410 0.142 0.1568 -0.0396 -0.0467 12402TIP3 H293781 6.738 3.285 0.131 0.5845 0.2763 -0.3662 12403TIP3 OH293782 1.742 9.485 3.779 0.1372 0.1718 0.1453 12403TIP3 H193783 1.825 9.438 3.789 -0.4938 -0.8285 0.8326 12403TIP3 H293784 1.746 9.522 3.691 0.9912 -0.4823 -0.1033 12404TIP3 OH293785 5.090 8.008 3.248 0.0280 -0.0200 -0.0883 12404TIP3 H193786 5.168 7.980 3.200 0.4971 -1.9551 1.6526 12404TIP3 H293787 5.024 7.943 3.226 0.3020 -1.0513 1.9107 12405TIP3 OH293788 0.535 3.949 4.724 0.4609 -0.0676 0.0144 12405TIP3 H193789 0.450 3.984 4.751 0.3367 0.9184 -1.5172 12405TIP3 H293790 0.542 3.864 4.768 -0.4918 0.6560 1.6128 12406TIP3 OH293791 2.377 5.950 3.308 0.2746 -0.2072 0.2605 12406TIP3 H193792 2.414 5.982 3.391 1.6210 -0.6725 -0.1422 12406TIP3 H293793 2.293 5.911 3.334 0.7007 -0.4073 1.4220 12407TIP3 OH293794 0.183 1.508 3.832 -0.2796 -0.2236 -0.2444 12407TIP3 H193795 0.187 1.590 3.783 0.2429 -0.4602 -0.6019 12407TIP3 H293796 0.240 1.523 3.907 -1.4778 0.3232 0.5984 12408TIP3 OH293797 11.554 3.062 3.815 -0.2810 0.4290 0.4946 12408TIP3 H193798 11.484 3.094 3.871 -0.5645 -1.1147 1.0674 12408TIP3 H293799 11.510 3.011 3.747 0.2034 0.2938 0.2743 12409TIP3 OH293800 1.572 4.026 2.527 0.2606 -0.5428 -0.0563 12409TIP3 H193801 1.612 4.041 2.441 -1.5533 -0.7822 -0.9869 12409TIP3 H293802 1.543 3.934 2.524 2.2032 -1.3055 1.7227 12410TIP3 OH293803 7.005 10.806 12.662 0.4732 0.5224 0.5827 12410TIP3 H193804 6.951 10.739 12.702 0.4939 0.6981 0.9048 12410TIP3 H293805 7.095 10.776 12.675 0.4530 -0.0187 -0.3866 12411TIP3 OH293806 11.230 10.837 12.374 0.6165 0.6076 0.0881 12411TIP3 H193807 11.253 10.876 12.458 0.8758 -2.2822 1.4816 12411TIP3 H293808 11.314 10.831 12.327 0.9113 -0.0427 0.6827 12412TIP3 OH293809 5.849 5.924 10.853 -0.3122 0.1140 0.3822 12412TIP3 H193810 5.942 5.901 10.863 -0.0506 0.3708 -1.2180 12412TIP3 H293811 5.851 6.011 10.814 -1.1826 -0.8715 -1.9939 12413TIP3 OH293812 11.164 10.991 1.613 0.8699 -0.3769 -0.1409 12413TIP3 H193813 11.175 10.895 1.615 0.0619 -0.5110 -1.1438 12413TIP3 H293814 11.099 11.006 1.544 0.9275 0.8995 0.0608 12414TIP3 OH293815 11.433 10.323 10.296 -0.2475 -0.0729 0.3904 12414TIP3 H193816 11.456 10.234 10.322 1.4863 0.0855 -0.4724 12414TIP3 H293817 11.439 10.374 10.377 0.8287 -0.3770 0.5168 12415TIP3 OH293818 4.596 10.351 2.515 0.8564 -0.1077 0.1964 12415TIP3 H193819 4.675 10.298 2.506 0.0755 -1.1415 -0.9531 12415TIP3 H293820 4.559 10.326 2.599 0.9907 -0.7128 0.0802 12416TIP3 OH293821 5.809 7.744 11.740 0.3172 1.0333 0.0648 12416TIP3 H193822 5.894 7.749 11.782 0.0821 -1.6533 1.0392 12416TIP3 H293823 5.813 7.665 11.686 -1.9640 -0.0287 1.2795 12417TIP3 OH293824 4.756 0.095 8.646 0.0239 -0.4961 0.0159 12417TIP3 H193825 4.784 0.010 8.612 0.9777 0.2504 -1.1566 12417TIP3 H293826 4.819 0.116 8.715 0.3339 -0.3561 -0.3037 12418TIP3 OH293827 1.432 6.791 4.233 -0.1375 -0.6601 -0.3429 12418TIP3 H193828 1.346 6.809 4.271 -1.3426 -4.0010 -1.1775 12418TIP3 H293829 1.458 6.707 4.271 2.5339 -0.0215 -0.5771 12419TIP3 OH293830 1.979 3.680 9.478 -0.2121 0.7050 -0.0969 12419TIP3 H193831 1.917 3.750 9.500 -1.0628 -0.2810 0.7267 12419TIP3 H293832 2.031 3.716 9.406 -0.3287 2.3477 0.6030 12420TIP3 OH293833 11.470 2.285 9.223 0.5940 0.3407 0.7448 12420TIP3 H193834 11.498 2.281 9.132 0.4295 -0.5441 0.7256 12420TIP3 H293835 11.549 2.265 9.274 0.1490 -1.6561 0.7059 12421TIP3 OH293836 8.781 10.018 1.592 0.0455 0.1996 -0.1776 12421TIP3 H193837 8.835 9.945 1.562 1.7683 1.6456 -0.7308 12421TIP3 H293838 8.740 10.051 1.512 1.7022 1.7141 -0.4583 12422TIP3 OH293839 1.974 10.343 3.231 -0.6081 0.4056 0.6230 12422TIP3 H193840 1.955 10.373 3.320 -0.2481 1.6626 0.2981 12422TIP3 H293841 2.069 10.353 3.222 -0.6702 0.5307 0.0281 12423TIP3 OH293842 10.314 0.946 1.379 -0.0097 0.5521 -0.6429 12423TIP3 H193843 10.374 0.879 1.346 -1.2485 -0.3012 -1.2470 12423TIP3 H293844 10.228 0.921 1.344 -0.6822 1.8892 -0.0352 12424TIP3 OH293845 8.812 0.050 10.562 -0.1041 -0.0008 -0.0717 12424TIP3 H193846 8.761 0.032 10.483 -0.6085 -1.4941 0.5509 12424TIP3 H293847 8.798 -0.027 10.617 0.4090 0.9139 1.3880 12425TIP3 OH293848 9.605 0.079 4.158 0.1693 -0.0808 0.0003 12425TIP3 H193849 9.676 0.143 4.152 1.8026 -1.6981 1.0448 12425TIP3 H293850 9.585 0.075 4.252 -0.8667 -0.1223 -0.2120 12426TIP3 OH293851 3.633 3.786 9.256 -0.3447 -0.0912 0.1757 12426TIP3 H193852 3.553 3.783 9.204 -1.1345 2.0039 1.1653 12426TIP3 H293853 3.691 3.846 9.209 -0.4799 0.6241 0.8934 12427TIP3 OH293854 6.554 9.437 8.795 -0.6132 -0.0497 0.1543 12427TIP3 H193855 6.484 9.469 8.740 -0.1421 -1.3771 -1.2987 12427TIP3 H293856 6.634 9.451 8.744 0.3450 2.1123 2.0579 12428TIP3 OH293857 5.119 7.708 8.036 -0.3302 0.6130 -0.2220 12428TIP3 H193858 5.075 7.635 7.993 -1.4932 2.3522 -2.1849 12428TIP3 H293859 5.080 7.713 8.123 0.6295 -1.7783 0.4006 12429TIP3 OH293860 6.958 1.672 4.066 -0.0815 -0.7634 0.0955 12429TIP3 H193861 6.998 1.729 4.132 0.4253 -1.0007 -0.0040 12429TIP3 H293862 6.888 1.726 4.028 1.7330 0.6216 -1.5008 12430TIP3 OH293863 7.721 9.097 8.747 -0.1277 -0.5184 0.3851 12430TIP3 H193864 7.703 9.182 8.786 -0.0758 1.5925 -3.6559 12430TIP3 H293865 7.635 9.055 8.739 -0.4101 -0.0085 0.7281 12431TIP3 OH293866 0.701 8.989 11.987 -0.3897 0.2243 -0.6646 12431TIP3 H193867 0.780 8.972 11.935 -0.2620 0.1403 -0.4471 12431TIP3 H293868 0.643 9.038 11.929 -0.8532 -1.1396 -1.3768 12432TIP3 OH293869 5.426 8.106 0.278 0.1604 -0.3772 0.1650 12432TIP3 H193870 5.455 8.015 0.270 0.4480 -0.6549 3.2292 12432TIP3 H293871 5.503 8.153 0.310 -0.5507 0.5066 0.6333 12433TIP3 OH293872 11.270 10.921 1.892 -0.1251 -0.0196 -0.2849 12433TIP3 H193873 11.249 10.969 1.812 -0.5522 -2.6155 -1.8443 12433TIP3 H293874 11.186 10.888 1.924 -0.2152 2.4352 2.3430 12434TIP3 OH293875 2.387 5.551 11.759 0.2637 0.2725 0.0852 12434TIP3 H193876 2.461 5.520 11.707 0.2637 -0.5058 0.5322 12434TIP3 H293877 2.424 5.618 11.816 0.5186 0.2385 -0.0391 12435TIP3 OH293878 7.017 4.473 12.810 -0.0046 0.3099 1.0769 12435TIP3 H193879 7.085 4.540 12.809 2.6504 -2.1633 -0.7618 12435TIP3 H293880 7.065 4.390 12.811 -2.8963 -1.6338 -1.6911 12436TIP3 OH293881 6.802 6.067 0.914 -0.8982 0.1538 0.0504 12436TIP3 H193882 6.744 6.009 0.864 0.8347 -0.4265 -1.4164 12436TIP3 H293883 6.787 6.153 0.875 -0.6236 -0.0367 -0.4943 12437TIP3 OH293884 4.659 10.323 1.918 0.4424 -0.0540 -0.3332 12437TIP3 H193885 4.632 10.284 1.834 -0.1063 -2.1140 0.7414 12437TIP3 H293886 4.593 10.295 1.980 1.3642 0.6290 1.0030 12438TIP3 OH293887 4.638 7.949 12.110 -0.3875 -0.2784 -0.6301 12438TIP3 H193888 4.716 7.976 12.061 0.0573 -1.4764 -0.6208 12438TIP3 H293889 4.575 8.019 12.094 1.1655 1.5081 0.6103 12439TIP3 OH293890 9.891 2.445 10.346 -0.5693 -0.0153 -0.0137 12439TIP3 H193891 9.807 2.470 10.306 0.0572 2.1762 -0.0942 12439TIP3 H293892 9.947 2.425 10.272 -0.3143 0.9962 -0.1089 12440TIP3 OH293893 6.308 1.970 12.817 0.0877 -0.2749 0.6484 12440TIP3 H193894 6.334 1.993 12.728 -0.5931 -0.5896 0.3667 12440TIP3 H293895 6.224 1.924 12.807 -0.5086 0.5958 1.5368 12441TIP3 OH293896 4.596 11.070 3.153 0.4772 -0.6188 -0.2257 12441TIP3 H193897 4.596 10.981 3.119 -0.2950 -0.8799 0.4314 12441TIP3 H293898 4.574 11.061 3.246 -0.5263 0.3230 -0.3489 12442TIP3 OH293899 3.233 8.268 11.023 -0.0019 0.6380 0.1309 12442TIP3 H193900 3.184 8.332 10.972 0.6667 -0.1068 -1.4996 12442TIP3 H293901 3.246 8.311 11.108 1.5100 3.2311 -1.2847 12443TIP3 OH293902 5.339 3.759 12.285 0.4893 -0.0065 -0.3713 12443TIP3 H193903 5.281 3.706 12.340 1.1720 -1.2541 -0.8187 12443TIP3 H293904 5.295 3.844 12.280 -1.2094 -0.8408 -0.5335 12444TIP3 OH293905 0.380 9.091 0.745 -0.3001 -0.0353 0.3494 12444TIP3 H193906 0.334 9.120 0.666 -1.4547 -0.3478 0.8884 12444TIP3 H293907 0.405 9.172 0.790 2.4817 0.2445 -1.4477 12445TIP3 OH293908 0.539 3.303 2.705 0.9066 0.0515 0.8701 12445TIP3 H193909 0.498 3.264 2.628 1.0707 0.4371 0.5836 12445TIP3 H293910 0.516 3.244 2.777 -1.5061 1.0668 1.0290 12446TIP3 OH293911 10.535 1.189 11.806 0.0597 0.5658 0.6607 12446TIP3 H193912 10.625 1.156 11.814 0.5172 1.7781 0.7970 12446TIP3 H293913 10.540 1.279 11.838 -0.0778 2.4852 -3.8902 12447TIP3 OH293914 6.929 6.010 9.825 -0.1702 0.3434 0.3479 12447TIP3 H193915 6.996 5.996 9.892 0.7219 -1.2937 -0.8228 12447TIP3 H293916 6.864 5.942 9.842 1.6018 -2.2299 -2.2187 12448TIP3 OH293917 9.296 4.138 1.122 0.1763 -0.0366 0.2139 12448TIP3 H193918 9.370 4.176 1.170 -0.3333 1.2774 0.0114 12448TIP3 H293919 9.247 4.091 1.189 1.2381 -1.0225 0.3290 12449TIP3 OH293920 0.217 6.296 1.493 0.2687 -0.2271 -0.1917 12449TIP3 H193921 0.189 6.206 1.478 2.1868 -0.7266 -1.0079 12449TIP3 H293922 0.220 6.335 1.406 -0.8155 0.7546 0.1786 12450TIP3 OH293923 4.552 4.412 2.369 -0.2991 -0.3321 0.0785 12450TIP3 H193924 4.535 4.493 2.322 -0.8448 0.0697 0.9474 12450TIP3 H293925 4.625 4.432 2.427 -0.6919 -0.3481 0.5792 12451TIP3 OH293926 6.861 8.843 0.328 0.0808 0.6804 -0.8152 12451TIP3 H193927 6.773 8.874 0.350 -0.1735 0.8767 -2.0608 12451TIP3 H293928 6.879 8.774 0.393 -0.0561 2.1666 0.8720 12452TIP3 OH293929 7.579 10.356 11.178 -0.1835 -0.2282 -0.9278 12452TIP3 H193930 7.584 10.408 11.097 -0.2512 -1.7815 -1.9811 12452TIP3 H293931 7.618 10.412 11.245 -1.8062 1.8869 -1.6000 12453TIP3 OH293932 1.624 9.784 10.064 -0.1051 0.7940 0.6268 12453TIP3 H193933 1.533 9.802 10.088 0.0698 1.5677 0.7369 12453TIP3 H293934 1.620 9.701 10.017 -1.2463 2.0291 -1.6632 12454TIP3 OH293935 9.637 10.042 12.454 0.1484 -0.3571 0.4274 12454TIP3 H193936 9.608 10.028 12.544 0.2760 0.2919 0.5766 12454TIP3 H293937 9.709 10.105 12.462 1.0367 -1.2980 -0.0084 12455TIP3 OH293938 4.914 9.103 1.082 0.5392 0.4172 -0.4657 12455TIP3 H193939 4.939 9.097 0.990 0.0959 1.3316 -0.6534 12455TIP3 H293940 4.869 9.187 1.089 0.2751 0.1992 0.5185 12456TIP3 OH293941 4.402 8.566 12.154 0.1290 0.4331 -0.0250 12456TIP3 H193942 4.496 8.567 12.170 0.1647 1.9185 -0.1992 12456TIP3 H293943 4.389 8.496 12.090 0.9974 -0.3017 0.5734 12457TIP3 OH293944 5.064 5.537 12.161 -0.0307 0.1568 -0.3137 12457TIP3 H193945 5.053 5.627 12.190 2.6441 0.5379 -0.2264 12457TIP3 H293946 5.099 5.491 12.237 1.2952 -0.2654 -1.1462 12458TIP3 OH293947 1.892 5.849 4.184 -0.4727 -0.1224 0.0301 12458TIP3 H193948 1.944 5.830 4.106 -1.7495 -0.4350 -0.7742 12458TIP3 H293949 1.950 5.900 4.240 0.8285 -0.8162 -0.6479 12459TIP3 OH293950 7.278 11.617 7.992 -0.0833 -0.2039 -0.2870 12459TIP3 H193951 7.247 11.655 7.910 -0.9353 -0.0511 0.0890 12459TIP3 H293952 7.255 11.682 8.059 -0.3960 -0.8090 0.2082 12460TIP3 OH293953 2.443 6.570 0.067 0.3834 -0.8496 0.0499 12460TIP3 H193954 2.419 6.477 0.059 0.5668 -0.8210 -1.0773 12460TIP3 H293955 2.374 6.616 0.019 0.1812 -0.3767 0.7788 12461TIP3 OH293956 3.403 0.967 11.181 0.0423 -0.1819 0.0277 12461TIP3 H193957 3.378 0.882 11.146 0.7106 -0.7633 0.9207 12461TIP3 H293958 3.477 0.995 11.126 -0.0100 -0.2958 -0.0999 12462TIP3 OH293959 11.465 2.769 9.773 0.3582 -0.3443 0.4433 12462TIP3 H193960 11.431 2.856 9.794 -0.5995 -0.4715 -0.4959 12462TIP3 H293961 11.559 2.782 9.759 0.2610 0.4865 0.5322 12463TIP3 OH293962 10.717 5.252 11.312 0.3164 0.0181 0.0279 12463TIP3 H193963 10.770 5.325 11.280 -0.9840 0.4690 -1.2480 12463TIP3 H293964 10.734 5.249 11.406 -0.1695 2.5188 0.2897 12464TIP3 OH293965 4.349 11.319 0.882 -0.7686 0.1675 0.1994 12464TIP3 H193966 4.297 11.239 0.871 -0.6937 0.1833 -0.3173 12464TIP3 H293967 4.438 11.293 0.861 -0.7357 0.3743 0.0734 12465TIP3 OH293968 1.662 2.136 10.453 -0.0992 -0.4571 -0.4439 12465TIP3 H193969 1.635 2.049 10.423 0.8558 -0.5315 -1.1609 12465TIP3 H293970 1.709 2.173 10.379 -0.7937 0.8315 -0.2762 12466TIP3 OH293971 3.469 10.162 0.584 -0.3776 -0.1522 0.0930 12466TIP3 H193972 3.394 10.120 0.627 -0.5371 0.1634 0.1256 12466TIP3 H293973 3.529 10.183 0.656 1.9194 -4.4972 -0.2132 12467TIP3 OH293974 2.073 9.919 2.704 -0.1015 0.3114 -0.0743 12467TIP3 H193975 2.019 9.888 2.632 -2.3930 2.6422 0.4709 12467TIP3 H293976 2.046 9.866 2.779 -0.9425 0.7923 -0.0246 12468TIP3 OH293977 3.734 2.479 9.282 0.1325 -0.6603 -0.2341 12468TIP3 H193978 3.819 2.439 9.266 -0.1954 -2.1523 1.4475 12468TIP3 H293979 3.700 2.500 9.195 1.6873 -1.1304 -0.9871 12469TIP3 OH293980 7.884 2.622 2.785 0.1974 -0.1126 -0.8481 12469TIP3 H193981 7.812 2.669 2.744 0.1634 1.3624 0.7532 12469TIP3 H293982 7.963 2.668 2.756 0.3186 -0.2992 -0.8182 12470TIP3 OH293983 3.714 11.399 0.482 0.3962 0.4645 0.0014 12470TIP3 H193984 3.781 11.361 0.539 -0.3115 -0.4467 0.2562 12470TIP3 H293985 3.693 11.329 0.420 -0.7152 0.5326 0.2831 12471TIP3 OH293986 7.038 9.577 3.963 0.6727 0.6881 -0.1125 12471TIP3 H193987 6.972 9.560 3.895 1.0935 0.2010 -0.4028 12471TIP3 H293988 6.987 9.597 4.041 0.1605 -0.4250 -0.1437 12472TIP3 OH293989 1.368 1.521 0.066 0.0178 -0.6168 -0.3347 12472TIP3 H193990 1.284 1.493 0.030 -0.9533 -0.0961 1.4498 12472TIP3 H293991 1.371 1.484 0.154 1.9324 -1.1016 -0.5487 12473TIP3 OH293992 7.030 2.725 3.410 -0.2110 0.4480 -0.6206 12473TIP3 H193993 7.047 2.791 3.477 0.2919 0.5379 -0.8373 12473TIP3 H293994 7.102 2.663 3.417 -0.6006 -0.0029 -0.5226 12474TIP3 OH293995 3.948 0.971 2.525 -0.0311 -0.0295 0.1777 12474TIP3 H193996 4.025 1.022 2.549 -2.1784 3.3155 0.6476 12474TIP3 H293997 3.933 0.913 2.600 0.0740 1.8273 1.7127 12475TIP3 OH293998 1.611 2.439 10.598 -0.1928 0.4333 -0.6093 12475TIP3 H193999 1.629 2.357 10.552 0.2792 -0.0988 0.4675 12475TIP3 H294000 1.695 2.486 10.595 -1.1606 2.2018 -3.6558 12476TIP3 OH294001 10.102 9.414 2.964 0.6245 -0.1286 0.8749 12476TIP3 H194002 10.165 9.344 2.982 -0.5550 -1.9051 -1.3545 12476TIP3 H294003 10.156 9.490 2.942 1.9505 -0.0959 3.7195 12477TIP3 OH294004 2.287 5.039 11.318 -0.1888 -0.4924 -0.1527 12477TIP3 H194005 2.216 4.988 11.358 1.2160 -1.9639 0.5586 12477TIP3 H294006 2.342 5.066 11.392 -0.1207 0.8536 -0.6730 12478TIP3 OH294007 0.977 3.672 1.649 -0.0529 -0.3447 0.1255 12478TIP3 H194008 0.957 3.642 1.738 1.4727 -0.2061 0.5316 12478TIP3 H294009 1.051 3.731 1.659 0.3749 -0.5939 -1.2940 12479TIP3 OH294010 1.989 6.893 1.896 0.0413 -0.3729 0.4160 12479TIP3 H194011 1.904 6.858 1.869 0.7772 -1.7453 -0.2135 12479TIP3 H294012 2.034 6.819 1.936 0.2468 0.8000 2.5241 12480TIP3 OH294013 3.045 3.247 12.116 -0.0817 -0.0368 0.4627 12480TIP3 H194014 3.072 3.320 12.060 0.9897 -2.6646 -2.7281 12480TIP3 H294015 2.956 3.227 12.088 0.1686 -0.8777 0.2541 12481TIP3 OH294016 6.766 7.680 3.367 -0.2730 0.3261 0.2477 12481TIP3 H194017 6.811 7.723 3.294 -0.0783 -0.1340 0.0989 12481TIP3 H294018 6.691 7.737 3.384 0.1342 0.8772 0.2335 12482TIP3 OH294019 4.348 11.396 12.405 -0.6101 -0.4171 0.0778 12482TIP3 H194020 4.358 11.347 12.486 0.2898 0.0839 0.2702 12482TIP3 H294021 4.416 11.362 12.347 -1.0729 -0.5823 -0.3847 12483TIP3 OH294022 2.618 4.428 2.102 -0.1182 0.9692 0.2585 12483TIP3 H194023 2.710 4.433 2.078 0.2648 -2.1406 0.7270 12483TIP3 H294024 2.573 4.484 2.037 1.8770 1.0777 -1.1129 12484TIP3 OH294025 9.086 10.818 10.403 0.2054 -0.2863 0.1289 12484TIP3 H194026 9.034 10.833 10.324 1.1572 0.6813 -0.3285 12484TIP3 H294027 9.031 10.852 10.474 0.9928 2.6505 -0.5580 12485TIP3 OH294028 8.901 3.130 12.421 0.3036 0.0056 0.4264 12485TIP3 H194029 8.919 3.040 12.393 -1.6733 -0.3350 0.1419 12485TIP3 H294030 8.810 3.129 12.449 -0.3489 2.3028 -1.2576 12486TIP3 OH294031 1.786 2.798 1.132 -0.0896 0.1169 -0.5688 12486TIP3 H194032 1.705 2.748 1.137 -1.0609 1.5399 -1.3956 12486TIP3 H294033 1.774 2.870 1.195 -1.1971 2.6142 -3.3981 12487TIP3 OH294034 6.155 10.619 9.868 -0.0648 0.6218 0.2079 12487TIP3 H194035 6.186 10.604 9.779 -0.8676 1.3749 -0.2083 12487TIP3 H294036 6.125 10.710 9.869 -1.9126 0.0497 0.6801 12488TIP3 OH294037 0.325 5.543 8.997 0.9588 0.4840 -0.1176 12488TIP3 H194038 0.332 5.581 9.085 0.3330 1.0331 -0.2951 12488TIP3 H294039 0.305 5.451 9.012 0.3338 0.6849 0.3194 12489TIP3 OH294040 9.220 6.132 10.793 -0.0730 -0.1643 0.1978 12489TIP3 H194041 9.239 6.076 10.719 -0.6283 0.8029 -0.7081 12489TIP3 H294042 9.155 6.084 10.844 0.0072 -0.6629 -0.1681 12490TIP3 OH294043 5.484 2.896 11.860 0.2662 -1.0143 0.3549 12490TIP3 H194044 5.572 2.920 11.889 -0.3760 -0.4036 1.9484 12490TIP3 H294045 5.445 2.852 11.935 -1.4385 0.4649 0.4170 12491TIP3 OH294046 7.039 10.514 0.158 0.3409 -0.1402 -0.2759 12491TIP3 H194047 7.066 10.520 0.250 0.1291 -2.9098 0.0570 12491TIP3 H294048 7.105 10.564 0.110 1.6143 -0.2962 1.2301 12492TIP3 OH294049 10.864 6.434 4.618 0.2017 0.0611 0.1578 12492TIP3 H194050 10.891 6.368 4.682 -0.4173 0.0055 0.3689 12492TIP3 H294051 10.892 6.399 4.534 0.6497 -0.0618 0.3549 12493TIP3 OH294052 11.651 3.401 1.996 -0.6236 -0.3382 0.0113 12493TIP3 H194053 11.713 3.358 2.055 1.4729 0.7927 -1.2453 12493TIP3 H294054 11.603 3.462 2.052 2.0126 1.4437 0.5317 12494TIP3 OH294055 8.710 3.463 10.491 0.0852 -0.2073 0.1062 12494TIP3 H194056 8.645 3.441 10.424 -1.1712 0.6517 1.0167 12494TIP3 H294057 8.789 3.418 10.462 -0.7764 -0.9072 -1.2752 12495TIP3 OH294058 4.131 7.237 9.943 -0.2429 0.6305 0.3686 12495TIP3 H194059 4.084 7.319 9.958 -1.7709 0.0827 -1.1147 12495TIP3 H294060 4.145 7.233 9.849 -3.9975 -2.6153 -0.3482 12496TIP3 OH294061 11.548 11.416 2.092 0.0582 -0.2790 0.4389 12496TIP3 H194062 11.523 11.431 2.000 -0.1497 0.7669 0.6469 12496TIP3 H294063 11.499 11.483 2.141 0.3743 -0.6557 1.2868 12497TIP3 OH294064 10.009 0.080 9.332 -0.3167 0.0920 0.3653 12497TIP3 H194065 10.047 0.007 9.380 -0.3649 -0.5719 -0.5899 12497TIP3 H294066 10.074 0.102 9.266 -0.1315 1.1861 0.8825 12498TIP3 OH294067 9.367 10.092 1.729 -0.7623 0.2281 0.0923 12498TIP3 H194068 9.397 10.172 1.685 1.9774 -1.4055 -1.3031 12498TIP3 H294069 9.440 10.066 1.785 -1.0405 -1.9033 -0.4193 12499TIP3 OH294070 11.591 5.328 10.907 0.0650 -0.0438 -0.0582 12499TIP3 H194071 11.649 5.404 10.904 -0.0839 0.1105 0.7404 12499TIP3 H294072 11.644 5.255 10.873 0.0985 0.4687 -1.1573 12500TIP3 OH294073 1.662 -0.016 11.018 -0.8616 -0.2191 0.0057 12500TIP3 H194074 1.593 0.038 11.056 -1.0940 0.9981 -1.9733 12500TIP3 H294075 1.743 0.033 11.031 -0.7708 -0.3517 -0.0476 12501TIP3 OH294076 7.055 0.088 12.839 0.3762 0.2455 0.4912 12501TIP3 H194077 7.053 0.157 12.906 -0.0783 0.1421 0.5893 12501TIP3 H294078 7.117 0.023 12.873 -1.5874 -0.9766 2.0215 12502TIP3 OH294079 5.782 4.720 2.299 -0.1834 -0.4330 0.1280 12502TIP3 H194080 5.817 4.635 2.327 0.5732 -0.4167 -0.7206 12502TIP3 H294081 5.725 4.700 2.225 -1.5824 -0.3925 1.1579 12503TIP3 OH294082 10.345 1.792 11.753 -0.1673 0.2197 0.7544 12503TIP3 H194083 10.361 1.854 11.824 -1.1251 -0.6841 1.8116 12503TIP3 H294084 10.288 1.726 11.793 1.1932 -1.5886 -0.1942 12504TIP3 OH294085 10.883 5.946 3.627 0.1895 0.0660 -0.1320 12504TIP3 H194086 10.844 6.028 3.597 -0.7282 -0.1631 0.3920 12504TIP3 H294087 10.836 5.925 3.708 0.9088 -0.6057 0.1265 12505TIP3 OH294088 0.798 2.336 0.031 0.1218 0.0764 -0.0755 12505TIP3 H194089 0.771 2.247 0.052 -0.5584 0.1635 -0.5336 12505TIP3 H294090 0.893 2.332 0.028 0.1037 -0.6085 0.0265 12506TIP3 OH294091 8.373 4.886 11.136 -0.1559 -0.4961 0.1655 12506TIP3 H194092 8.345 4.921 11.221 0.3695 -0.2451 0.2390 12506TIP3 H294093 8.327 4.940 11.072 -0.3604 -0.5229 0.2884 12507TIP3 OH294094 9.386 11.425 1.241 -0.4253 -0.1362 -0.3467 12507TIP3 H194095 9.432 11.364 1.298 0.3760 0.6474 -0.1414 12507TIP3 H294096 9.299 11.385 1.229 -0.5787 -0.3719 1.3173 12508TIP3 OH294097 5.617 4.086 2.161 0.0422 0.1379 0.3289 12508TIP3 H194098 5.592 4.068 2.071 1.6175 0.8969 -0.3000 12508TIP3 H294099 5.612 4.181 2.169 1.6701 0.2437 0.4516 12509TIP3 OH294100 10.235 0.026 1.692 -1.0623 -0.1252 0.2245 12509TIP3 H194101 10.206 0.105 1.737 1.5227 0.5630 0.8421 12509TIP3 H294102 10.271 -0.029 1.761 -0.0552 -0.5013 -0.5780 12510TIP3 OH294103 2.062 1.281 4.377 -0.5485 0.1912 -0.2557 12510TIP3 H194104 2.154 1.263 4.393 -0.5829 -0.6564 -0.9178 12510TIP3 H294105 2.048 1.370 4.409 0.0748 -0.3141 1.4986 12511TIP3 OH294106 11.656 1.164 10.775 -0.3160 1.0239 0.3950 12511TIP3 H194107 11.711 1.178 10.698 0.4510 1.2721 0.9825 12511TIP3 H294108 11.567 1.157 10.739 0.0361 1.0437 -0.5197 12512TIP3 OH294109 9.436 6.949 4.897 -0.2600 0.3437 0.7066 12512TIP3 H194110 9.394 7.029 4.865 0.4813 0.7475 0.7269 12512TIP3 H294111 9.368 6.906 4.949 -0.7546 0.8223 0.4700 12513TIP3 OH294112 10.803 0.624 0.017 0.4253 0.1906 0.1426 12513TIP3 H194113 10.802 0.720 0.026 1.7524 0.5604 -2.5891 12513TIP3 H294114 10.789 0.592 0.106 -0.9165 2.8995 1.0309 12514TIP3 OH294115 1.390 7.460 2.833 -0.7113 -0.5852 -0.0480 12514TIP3 H194116 1.432 7.545 2.846 1.0867 -1.4987 0.4606 12514TIP3 H294117 1.333 7.449 2.909 0.4934 -0.6308 0.8669 12515TIP3 OH294118 3.009 5.654 0.612 0.2476 0.2020 -0.3555 12515TIP3 H194119 2.997 5.664 0.518 0.3008 -0.1818 -0.4073 12515TIP3 H294120 3.066 5.726 0.638 0.1701 0.3507 -0.6057 12516TIP3 OH294121 1.965 3.194 12.945 -0.3128 -0.0944 -0.6238 12516TIP3 H194122 1.876 3.196 12.981 0.0304 0.4424 0.2103 12516TIP3 H294123 1.962 3.124 12.879 -0.9013 -1.2389 0.5794 12517TIP3 OH294124 4.748 10.512 1.728 0.3713 0.0507 0.0729 12517TIP3 H194125 4.706 10.507 1.814 0.6439 0.8834 0.2606 12517TIP3 H294126 4.788 10.599 1.725 -0.7584 0.5721 -1.4176 12518TIP3 OH294127 0.441 2.537 11.967 -0.7509 0.1819 -0.0182 12518TIP3 H194128 0.383 2.466 11.995 -3.8187 2.8483 0.9518 12518TIP3 H294129 0.507 2.543 12.036 -0.9061 -1.2112 0.2748 12519TIP3 OH294130 2.876 8.937 11.876 0.3779 -0.1147 0.7662 12519TIP3 H194131 2.829 9.010 11.836 0.1433 0.2241 1.6355 12519TIP3 H294132 2.896 8.878 11.803 -2.8618 -1.0843 0.4979 12520TIP3 OH294133 11.376 5.567 10.896 0.0306 0.4413 0.1237 12520TIP3 H194134 11.408 5.547 10.808 0.6119 2.4020 -0.1458 12520TIP3 H294135 11.285 5.537 10.896 0.6470 -1.5886 -0.3877 12521TIP3 OH294136 0.089 1.225 0.767 0.6254 -0.2042 0.5827 12521TIP3 H194137 0.179 1.246 0.744 1.0954 0.9832 3.2456 12521TIP3 H294138 0.054 1.183 0.688 3.1593 0.2278 -0.8782 12522TIP3 OH294139 10.002 3.003 12.465 0.3735 -0.0356 -0.0004 12522TIP3 H194140 9.980 2.947 12.539 -0.3334 1.0557 0.6474 12522TIP3 H294141 10.028 3.086 12.505 -0.7658 0.8279 -0.9698 12523TIP3 OH294142 2.418 2.906 11.790 -0.0226 -0.0671 -0.6440 12523TIP3 H194143 2.506 2.883 11.761 0.0430 -1.3476 0.4489 12523TIP3 H294144 2.385 2.826 11.832 -1.2128 0.7872 0.1127 12524TIP3 OH294145 4.068 7.428 10.719 0.3199 0.4941 -0.3651 12524TIP3 H194146 4.041 7.348 10.675 -0.6147 0.3227 0.4844 12524TIP3 H294147 4.160 7.413 10.742 0.3306 -0.0738 -0.7658 12525TIP3 OH294148 4.932 6.727 12.175 -0.2928 -0.0982 0.2571 12525TIP3 H194149 5.015 6.731 12.224 -1.6388 2.0337 2.6371 12525TIP3 H294150 4.901 6.818 12.174 -1.0812 -0.2581 -3.5101 12526TIP3 OH294151 6.953 11.368 10.881 -0.3388 -0.4520 -0.1950 12526TIP3 H194152 7.036 11.337 10.844 -0.5243 -0.2166 -0.8196 12526TIP3 H294153 6.978 11.435 10.944 0.2218 -3.0386 2.5490 12527TIP3 OH294154 3.640 4.696 1.557 -0.3219 0.1301 -0.2682 12527TIP3 H194155 3.653 4.776 1.608 -0.1645 -0.0683 0.0066 12527TIP3 H294156 3.545 4.689 1.547 -0.7393 -1.8183 3.2794 12528TIP3 OH294157 0.967 1.363 3.406 0.1242 0.2388 0.2683 12528TIP3 H194158 0.876 1.334 3.394 0.2574 -0.0932 0.0521 12528TIP3 H294159 1.012 1.334 3.327 -0.2028 2.9805 -1.0407 12529TIP3 OH294160 3.848 2.226 3.395 0.3363 -0.2790 -0.1186 12529TIP3 H194161 3.758 2.196 3.408 0.3010 -0.3254 -0.4624 12529TIP3 H294162 3.843 2.321 3.402 0.1257 -0.2293 -0.9379 12530TIP3 OH294163 10.641 4.328 9.804 0.6030 0.0813 0.0141 12530TIP3 H194164 10.655 4.422 9.787 -0.9405 0.1651 -1.0731 12530TIP3 H294165 10.547 4.315 9.786 1.0316 -1.8956 -1.0605 12531TIP3 OH294166 6.583 11.247 0.340 0.2975 0.5187 -0.0054 12531TIP3 H194167 6.674 11.217 0.336 -0.2705 -1.3734 0.2947 12531TIP3 H294168 6.584 11.332 0.295 2.6071 1.6378 1.9059 12532TIP3 OH294169 8.133 8.625 1.219 -0.3130 -0.4885 0.7787 12532TIP3 H194170 8.042 8.629 1.249 -0.3482 1.1127 0.5566 12532TIP3 H294171 8.129 8.648 1.126 0.2867 -0.7296 0.6883 12533TIP3 OH294172 2.030 3.828 0.466 0.9586 0.2287 0.0033 12533TIP3 H194173 2.060 3.868 0.547 1.1696 3.4011 -1.4691 12533TIP3 H294174 1.942 3.796 0.486 1.2438 0.3573 1.6151 12534TIP3 OH294175 3.300 7.493 1.762 -0.2960 0.0532 -0.3556 12534TIP3 H194176 3.280 7.418 1.819 -0.9754 0.5849 0.1173 12534TIP3 H294177 3.216 7.537 1.749 0.3915 1.8966 1.0451 12535TIP3 OH294178 10.425 0.589 8.944 -0.5068 -0.4091 -0.1369 12535TIP3 H194179 10.439 0.671 8.990 0.8607 0.3720 -1.8579 12535TIP3 H294180 10.418 0.613 8.851 -1.3130 -2.1008 -0.5626 12536TIP3 OH294181 0.323 8.754 2.496 0.2233 -0.3530 0.0076 12536TIP3 H194182 0.419 8.758 2.491 0.3075 5.0191 0.3915 12536TIP3 H294183 0.304 8.735 2.588 0.8704 -0.8606 0.0472 12537TIP3 OH294184 10.198 7.118 8.579 0.2854 -0.3817 -0.3966 12537TIP3 H194185 10.144 7.061 8.633 1.3409 0.6772 1.9333 12537TIP3 H294186 10.151 7.125 8.496 -2.4137 -0.6032 1.0058 12538TIP3 OH294187 10.276 5.737 1.706 -0.1305 -0.4799 0.1289 12538TIP3 H194188 10.333 5.798 1.753 0.2881 0.0584 -1.0473 12538TIP3 H294189 10.194 5.738 1.756 0.7808 -1.0884 1.7097 12539TIP3 OH294190 7.966 1.785 12.653 0.1070 0.3556 0.0828 12539TIP3 H194191 7.944 1.700 12.614 1.1064 0.1813 -0.1181 12539TIP3 H294192 7.900 1.797 12.721 0.2447 -0.8272 0.4541 12540TIP3 OH294193 9.207 1.397 12.003 0.8017 -0.1560 0.1633 12540TIP3 H194194 9.295 1.425 11.981 0.4389 -0.0758 -1.3109 12540TIP3 H294195 9.207 1.302 11.989 1.0524 -0.4048 1.6703 12541TIP3 OH294196 11.411 4.694 8.928 0.0105 -0.5441 0.5270 12541TIP3 H194197 11.351 4.698 9.002 -0.4445 -0.7324 0.1698 12541TIP3 H294198 11.396 4.776 8.880 -0.7453 -1.0691 -0.1609 12542TIP3 OH294199 10.900 1.688 0.838 -0.1071 -0.2577 0.5932 12542TIP3 H194200 10.980 1.699 0.786 1.1669 -1.7088 2.1132 12542TIP3 H294201 10.846 1.627 0.788 -0.2172 0.6019 -0.3662 12543TIP3 OH294202 10.772 6.017 12.595 1.0696 0.4043 -0.1429 12543TIP3 H194203 10.791 5.923 12.600 0.3412 0.2120 -0.7960 12543TIP3 H294204 10.740 6.040 12.682 -0.7850 -0.4364 -0.5386 12544TIP3 OH294205 6.028 9.598 1.043 -0.7865 0.1017 -0.1613 12544TIP3 H194206 6.106 9.571 1.091 0.0197 1.4825 -0.6560 12544TIP3 H294207 5.976 9.518 1.035 1.4074 -1.3120 -1.3883 12545TIP3 OH294208 2.342 3.456 4.557 -0.3802 -0.1299 0.4147 12545TIP3 H194209 2.387 3.485 4.637 -0.5730 0.6246 0.2605 12545TIP3 H294210 2.331 3.536 4.506 0.0488 -0.6581 -0.5288 12546TIP3 OH294211 9.011 2.738 0.184 0.1330 0.0757 0.3574 12546TIP3 H194212 8.930 2.784 0.209 0.5870 1.4175 -0.5555 12546TIP3 H294213 8.990 2.697 0.100 -0.5988 -2.3441 1.6347 12547TIP3 OH294214 11.219 4.066 10.732 0.1197 -0.0341 0.2606 12547TIP3 H194215 11.238 4.122 10.808 1.3830 0.5276 -0.4281 12547TIP3 H294216 11.202 4.128 10.661 1.5324 -0.4836 -0.5139 12548TIP3 OH294217 2.313 4.184 9.055 0.2718 0.1707 0.8262 12548TIP3 H194218 2.224 4.167 9.024 1.0085 1.2263 -2.2929 12548TIP3 H294219 2.307 4.268 9.100 -0.1284 0.8640 -0.4844 12549TIP3 OH294220 4.439 8.788 4.887 -0.1837 -0.2332 0.0382 12549TIP3 H194221 4.417 8.750 4.972 -0.5072 2.3692 1.2051 12549TIP3 H294222 4.400 8.875 4.888 0.7752 0.3173 -2.3477 12550TIP3 OH294223 4.797 9.799 0.291 -0.2835 -0.8077 -0.2110 12550TIP3 H194224 4.883 9.828 0.262 -1.0879 0.6974 -1.2284 12550TIP3 H294225 4.807 9.704 0.305 1.1467 -0.9329 -1.7537 12551TIP3 OH294226 9.123 4.077 4.884 0.1612 -0.2426 -0.1842 12551TIP3 H194227 9.060 4.009 4.910 1.2622 -1.5919 -0.9132 12551TIP3 H294228 9.185 4.032 4.827 3.2719 0.3519 2.4037 12552TIP3 OH294229 5.806 1.105 0.313 0.6105 0.0338 0.0462 12552TIP3 H194230 5.869 1.137 0.377 1.8395 1.5309 -1.8192 12552TIP3 H294231 5.790 1.179 0.255 -0.9161 -1.0881 -1.0548 12553TIP3 OH294232 9.385 0.810 0.575 0.0207 0.6935 0.8138 12553TIP3 H194233 9.337 0.841 0.498 -0.4883 -0.3875 0.6820 12553TIP3 H294234 9.473 0.792 0.543 -0.1856 0.2629 0.4897 12554TIP3 OH294235 11.099 3.795 12.553 -0.1376 0.0426 0.4124 12554TIP3 H194236 11.081 3.863 12.618 0.1352 1.2124 -0.6694 12554TIP3 H294237 11.176 3.749 12.586 -0.0131 0.6099 0.9290 12555TIP3 OH294238 1.246 8.873 4.510 0.1888 -0.3219 -0.4649 12555TIP3 H194239 1.152 8.869 4.490 -0.2594 -1.5160 1.6751 12555TIP3 H294240 1.254 8.947 4.571 0.4729 -0.8187 0.1078 12556TIP3 OH294241 3.566 7.382 2.251 -0.9691 -0.2945 0.1484 12556TIP3 H194242 3.653 7.369 2.212 -1.2251 -0.2761 -0.4443 12556TIP3 H294243 3.580 7.373 2.345 -0.6608 -2.1594 -0.0407 12557TIP3 OH294244 0.009 6.074 9.696 0.2759 1.0658 -0.1994 12557TIP3 H194245 0.032 6.038 9.781 -0.1555 2.1134 0.3785 12557TIP3 H294246 0.042 6.010 9.633 -0.0604 -0.0820 0.7648 12558TIP3 OH294247 5.333 3.489 3.300 -0.3557 0.1019 0.2314 12558TIP3 H194248 5.271 3.451 3.237 1.7642 -2.3280 -0.5739 12558TIP3 H294249 5.347 3.578 3.269 -0.8756 -0.3963 -1.5966 12559TIP3 OH294250 5.607 10.699 0.260 -0.4670 0.5823 0.1787 12559TIP3 H194251 5.685 10.660 0.220 -0.4143 -1.1103 1.8353 12559TIP3 H294252 5.543 10.628 0.262 -1.3225 1.3531 0.7895 12560TIP3 OH294253 7.580 11.214 2.631 -0.1599 0.1236 -0.1639 12560TIP3 H194254 7.533 11.210 2.714 -0.7336 -0.4802 -0.5122 12560TIP3 H294255 7.590 11.308 2.614 -0.3216 0.2496 0.4206 12561TIP3 OH294256 4.826 8.991 8.829 0.6968 -0.3833 -0.3888 12561TIP3 H194257 4.788 9.077 8.815 2.7649 0.6621 0.0441 12561TIP3 H294258 4.773 8.932 8.775 -0.6958 1.1501 -0.7689 12562TIP3 OH294259 6.350 0.749 11.632 -0.6470 -0.9189 0.1923 12562TIP3 H194260 6.404 0.802 11.690 -1.2284 1.8514 -1.5819 12562TIP3 H294261 6.366 0.786 11.545 -1.3934 -3.4964 -1.1306 12563TIP3 OH294262 6.749 8.254 11.033 -0.5175 0.7200 -0.2526 12563TIP3 H194263 6.776 8.200 10.959 0.9649 -1.1479 1.5314 12563TIP3 H294264 6.676 8.206 11.073 0.8264 -0.0789 1.3621 12564TIP3 OH294265 3.673 7.305 0.978 -0.4048 0.1073 0.4416 12564TIP3 H194266 3.594 7.349 0.948 -1.0611 -1.1069 0.3094 12564TIP3 H294267 3.726 7.374 1.016 -1.3508 1.0138 0.1678 12565TIP3 OH294268 2.151 8.586 9.685 0.0163 -0.2553 0.0800 12565TIP3 H194269 2.218 8.637 9.730 -0.9522 1.0199 0.1648 12565TIP3 H294270 2.185 8.574 9.597 0.0227 1.1140 -0.1299 12566TIP3 OH294271 8.301 6.890 3.929 -0.7616 0.6333 -0.0130 12566TIP3 H194272 8.236 6.947 3.972 0.0489 2.1416 -0.6945 12566TIP3 H294273 8.249 6.818 3.894 -1.8016 0.7758 1.1260 12567TIP3 OH294274 7.206 1.517 8.849 0.3545 0.3487 0.1271 12567TIP3 H194275 7.198 1.518 8.945 -1.5192 1.3149 0.0263 12567TIP3 H294276 7.209 1.610 8.825 -2.4243 0.2719 -0.8727 12568TIP3 OH294277 5.127 9.623 11.694 0.1256 0.2897 -0.2311 12568TIP3 H194278 5.190 9.588 11.757 1.1650 1.6183 -0.4836 12568TIP3 H294279 5.092 9.701 11.736 -0.7163 0.0526 -0.4651 12569TIP3 OH294280 8.962 0.708 12.644 -0.0003 0.0586 0.3711 12569TIP3 H194281 8.962 0.618 12.675 -0.3322 -0.1787 -0.3019 12569TIP3 H294282 8.878 0.743 12.674 -0.1181 -0.0284 0.1434 12570TIP3 OH294283 5.417 10.996 0.288 -0.0987 0.3850 -0.3003 12570TIP3 H194284 5.478 11.022 0.357 1.2678 1.1661 -1.7322 12570TIP3 H294285 5.376 11.078 0.260 0.7592 0.3741 -1.6650 12571TIP3 OH294286 1.873 1.318 1.200 -0.1296 0.2422 0.1711 12571TIP3 H194287 1.847 1.263 1.126 -1.5987 0.4222 0.5267 12571TIP3 H294288 1.802 1.380 1.211 0.8586 1.3301 0.6734 12572TIP3 OH294289 9.346 1.102 2.469 0.4087 -0.0133 0.0157 12572TIP3 H194290 9.403 1.164 2.515 -0.7562 -0.0069 1.5143 12572TIP3 H294291 9.372 1.016 2.504 -0.5542 0.0019 0.8312 12573TIP3 OH294292 7.343 6.408 9.410 -0.0678 -0.3555 -0.3515 12573TIP3 H194293 7.324 6.433 9.501 1.2572 -1.1252 0.1754 12573TIP3 H294294 7.265 6.361 9.382 -0.7223 0.3671 0.1951 12574TIP3 OH294295 1.668 11.061 0.320 -0.1976 -0.0968 0.8352 12574TIP3 H194296 1.634 11.135 0.371 0.6876 0.8057 0.1586 12574TIP3 H294297 1.592 11.003 0.310 -1.3700 1.4660 0.0499 12575TIP3 OH294298 0.814 4.837 0.631 0.5484 0.8042 0.8714 12575TIP3 H194299 0.850 4.787 0.559 0.6472 1.3011 0.5715 12575TIP3 H294300 0.812 4.928 0.600 -0.9255 0.8075 0.8870 12576TIP3 OH294301 7.502 1.208 8.732 -0.2762 0.5974 0.2320 12576TIP3 H194302 7.475 1.249 8.814 0.8026 -1.2288 1.5836 12576TIP3 H294303 7.479 1.116 8.743 2.5552 -0.2758 -0.2301 12577TIP3 OH294304 10.739 6.453 10.498 0.2182 -0.3017 -0.4094 12577TIP3 H194305 10.718 6.416 10.584 -0.6656 0.5692 -0.2215 12577TIP3 H294306 10.808 6.517 10.515 1.1965 -1.2771 -0.6150 12578TIP3 OH294307 1.343 6.888 9.282 -0.2560 0.3247 0.3114 12578TIP3 H194308 1.301 6.927 9.206 0.9268 -0.6085 -0.8634 12578TIP3 H294309 1.305 6.801 9.289 1.2085 -0.4357 -0.6128 12579TIP3 OH294310 9.250 5.822 11.292 -0.5633 0.3277 -0.5863 12579TIP3 H194311 9.342 5.816 11.317 -0.8315 0.3641 0.4618 12579TIP3 H294312 9.207 5.754 11.344 -1.2348 0.7837 -0.5361 12580TIP3 OH294313 5.455 3.608 12.585 -0.5427 -0.2855 -0.1602 12580TIP3 H194314 5.443 3.546 12.657 0.0153 1.2035 1.2737 12580TIP3 H294315 5.510 3.561 12.522 0.0380 -1.1793 0.9682 12581TIP3 OH294316 11.507 5.547 10.023 0.0399 -0.3112 -0.4898 12581TIP3 H194317 11.412 5.538 10.030 0.1117 -1.5134 -0.7168 12581TIP3 H294318 11.522 5.641 10.011 -0.9628 0.1584 1.5246 12582TIP3 OH294319 9.903 2.158 9.156 0.2897 0.0158 0.6044 12582TIP3 H194320 9.906 2.063 9.156 -1.8946 -0.1195 -0.5251 12582TIP3 H294321 9.857 2.181 9.075 1.0442 2.0528 0.6865 12583TIP3 OH294322 2.390 10.720 0.068 -0.3120 -0.3552 0.5264 12583TIP3 H194323 2.460 10.658 0.084 1.8924 2.0856 1.0361 12583TIP3 H294324 2.353 10.739 0.154 0.0285 0.1195 0.5726 12584TIP3 OH294325 5.446 9.247 12.208 -0.2826 0.0545 -0.0269 12584TIP3 H194326 5.409 9.285 12.288 0.8530 0.3189 0.3881 12584TIP3 H294327 5.467 9.156 12.232 -1.3652 -0.3373 -0.4982 12585TIP3 OH294328 0.366 4.358 0.858 0.4385 -0.6341 0.7941 12585TIP3 H194329 0.308 4.325 0.789 0.8475 0.4379 -0.0905 12585TIP3 H294330 0.451 4.369 0.815 1.0740 -1.2808 1.8361 12586TIP3 OH294331 6.812 9.432 10.665 -0.3134 0.4774 0.3144 12586TIP3 H194332 6.786 9.521 10.643 -2.3124 0.1129 0.9660 12586TIP3 H294333 6.759 9.409 10.742 -0.3978 -1.4946 -0.2572 12587TIP3 OH294334 1.725 6.728 3.399 0.3622 -0.1686 -0.3176 12587TIP3 H194335 1.633 6.708 3.384 0.1560 1.0994 -0.8651 12587TIP3 H294336 1.753 6.775 3.321 0.7571 1.7703 0.9234 12588TIP3 OH294337 1.542 10.822 9.827 0.1472 0.5571 0.8939 12588TIP3 H194338 1.571 10.896 9.880 1.8020 2.2484 -2.0934 12588TIP3 H294339 1.449 10.839 9.811 0.3749 1.6961 0.7277 12589TIP3 OH294340 6.931 11.134 1.067 0.3397 -0.0150 0.6398 12589TIP3 H194341 6.873 11.210 1.059 0.0505 -0.3868 -1.0236 12589TIP3 H294342 7.016 11.166 1.037 0.4453 -0.1140 0.8310 12590TIP3 OH294343 6.514 5.092 0.921 0.7276 0.6866 0.3239 12590TIP3 H194344 6.594 5.040 0.926 -0.4131 -1.0207 2.7312 12590TIP3 H294345 6.520 5.154 0.994 -0.2727 0.3010 0.7597 12591TIP3 OH294346 9.313 6.427 9.836 -0.0259 0.1652 -0.1673 12591TIP3 H194347 9.223 6.452 9.817 -0.5901 0.3928 2.4657 12591TIP3 H294348 9.363 6.508 9.826 -0.4796 0.5212 0.3997 12592TIP3 OH294349 11.526 11.739 9.181 0.1793 0.0800 -0.8305 12592TIP3 H194350 11.556 11.652 9.209 -0.5545 0.4645 1.3499 12592TIP3 H294351 11.604 11.794 9.186 0.1410 0.0668 0.2911 12593TIP3 OH294352 8.700 9.990 1.869 0.4447 -0.0633 0.2368 12593TIP3 H194353 8.785 9.967 1.906 0.0630 -1.9238 0.0186 12593TIP3 H294354 8.721 10.030 1.785 1.0776 -1.7121 -0.4197 12594TIP3 OH294355 1.330 9.294 11.511 -0.1900 -0.0372 -0.3121 12594TIP3 H194356 1.272 9.336 11.448 1.3431 0.1161 -1.6773 12594TIP3 H294357 1.377 9.228 11.460 1.6680 0.6446 0.4573 12595TIP3 OH294358 0.096 7.015 10.374 0.1002 0.2268 -0.1355 12595TIP3 H194359 0.170 6.960 10.399 -1.4502 -1.3305 1.3065 12595TIP3 H294360 0.135 7.097 10.347 2.3106 -0.1019 1.7585 12596TIP3 OH294361 0.471 9.206 4.457 -0.5173 0.6567 -0.0654 12596TIP3 H194362 0.427 9.280 4.499 -1.2624 -0.1174 0.5443 12596TIP3 H294363 0.456 9.132 4.515 1.1759 0.2421 -0.0950 12597TIP3 OH294364 8.398 4.393 11.963 0.0047 -0.3674 -0.4002 12597TIP3 H194365 8.453 4.427 11.892 -0.5022 -0.5602 -0.8958 12597TIP3 H294366 8.388 4.300 11.942 -0.9410 -0.2293 -0.6075 12598TIP3 OH294367 5.162 0.096 9.205 -0.1750 -0.5506 -0.0336 12598TIP3 H194368 5.112 0.029 9.158 -2.7569 1.5108 -0.4583 12598TIP3 H294369 5.124 0.097 9.293 0.4321 -0.2398 0.2302 12599TIP3 OH294370 0.964 2.215 10.483 -0.2072 -0.2597 -0.6453 12599TIP3 H194371 0.998 2.260 10.406 4.6025 -1.4625 0.4369 12599TIP3 H294372 0.996 2.266 10.557 -1.0986 -1.4123 0.5814 12600TIP3 OH294373 0.887 2.991 0.340 0.8012 -0.2379 0.1937 12600TIP3 H194374 0.927 2.964 0.257 1.0527 -0.7245 0.4696 12600TIP3 H294375 0.793 2.973 0.328 0.6296 1.0240 -0.4989 12601TIP3 OH294376 11.076 0.311 9.418 0.3930 -0.1838 -0.1928 12601TIP3 H194377 10.994 0.313 9.466 0.1190 3.3737 -0.5370 12601TIP3 H294378 11.126 0.241 9.459 -1.4207 -0.0665 2.4821 12602TIP3 OH294379 4.584 3.109 12.469 -0.5580 0.1019 0.1427 12602TIP3 H194380 4.518 3.054 12.511 -1.0655 0.2072 -0.5088 12602TIP3 H294381 4.660 3.051 12.460 -0.5381 -0.0091 0.9244 12603TIP3 OH294382 7.845 11.555 2.152 0.1749 -1.1262 -0.7041 12603TIP3 H194383 7.756 11.535 2.181 0.2463 -0.8744 -0.3023 12603TIP3 H294384 7.900 11.489 2.195 0.3323 -0.4854 0.0966 12604TIP3 OH294385 10.718 5.486 2.599 -0.1873 0.4745 -0.7187 12604TIP3 H194386 10.642 5.536 2.571 0.5464 2.3179 0.4412 12604TIP3 H294387 10.681 5.408 2.642 -1.3351 -0.3371 -3.0086 12605TIP3 OH294388 3.600 7.074 2.362 0.0970 -0.1967 0.2800 12605TIP3 H194389 3.555 7.095 2.281 -2.3734 -0.7144 1.4455 12605TIP3 H294390 3.680 7.127 2.358 -1.2241 1.8668 -1.2877 12606TIP3 OH294391 9.017 7.263 0.988 0.1386 -0.1552 0.1062 12606TIP3 H194392 9.107 7.232 0.977 0.0981 0.1100 -1.0767 12606TIP3 H294393 8.976 7.248 0.903 -1.0992 -0.7758 0.7840 12607TIP3 OH294394 8.830 11.362 1.121 0.3643 -0.2432 -0.3145 12607TIP3 H194395 8.848 11.456 1.113 0.1218 -0.3128 -2.2493 12607TIP3 H294396 8.813 11.349 1.214 -0.1754 1.7326 -0.0718 12608TIP3 OH294397 5.732 9.221 10.364 -0.7292 0.4029 0.6836 12608TIP3 H194398 5.704 9.312 10.373 -1.8091 0.2130 -0.4948 12608TIP3 H294399 5.811 9.225 10.311 -1.6565 0.5648 -0.7262 12609TIP3 OH294400 8.714 1.152 1.809 0.0191 0.0988 0.2766 12609TIP3 H194401 8.650 1.193 1.750 -2.6011 -1.8605 1.5432 12609TIP3 H294402 8.757 1.086 1.754 -2.4990 -1.8165 0.3936 12610TIP3 OH294403 9.928 5.174 10.142 0.9163 -0.1984 -0.0412 12610TIP3 H194404 9.967 5.177 10.054 1.6360 1.6951 0.2945 12610TIP3 H294405 9.981 5.234 10.194 -0.1836 -0.4292 1.4083 12611TIP3 OH294406 0.091 2.212 0.872 -0.0936 1.0492 -1.1350 12611TIP3 H194407 0.050 2.210 0.959 -0.6158 0.6294 -1.3801 12611TIP3 H294408 0.112 2.120 0.854 0.0710 1.1421 -1.4210 12612TIP3 OH294409 1.374 10.132 10.005 0.2762 0.5520 -0.2446 12612TIP3 H194410 1.370 10.215 10.052 -1.5375 0.4717 -0.1879 12612TIP3 H294411 1.321 10.146 9.927 0.0101 -0.5123 -0.2751 12613TIP3 OH294412 11.780 8.535 11.159 -0.0311 0.3962 0.1612 12613TIP3 H194413 11.755 8.445 11.180 0.1255 -0.8110 -3.9060 12613TIP3 H294414 11.871 8.542 11.187 0.2751 -1.0990 -0.3693 12614TIP3 OH294415 9.359 7.947 2.634 0.5821 -0.3058 -0.0351 12614TIP3 H194416 9.398 7.909 2.713 0.4632 -0.6108 -0.1187 12614TIP3 H294417 9.370 7.879 2.568 -1.5489 -1.1080 0.3483 12615TIP3 OH294418 3.444 2.906 12.657 0.0652 0.2417 0.1840 12615TIP3 H194419 3.465 2.917 12.750 0.7265 -1.4043 0.2566 12615TIP3 H294420 3.391 2.983 12.636 0.2362 0.8556 1.8142 12616TIP3 OH294421 4.734 8.149 12.714 0.1587 0.3035 -0.0238 12616TIP3 H194422 4.643 8.127 12.732 -0.1058 1.9958 0.9206 12616TIP3 H294423 4.762 8.084 12.649 -1.8260 -0.0255 -0.6300 12617TIP3 OH294424 3.826 9.953 10.431 0.0871 -0.1362 0.0385 12617TIP3 H194425 3.770 9.914 10.364 0.0775 1.0522 -0.6622 12617TIP3 H294426 3.820 9.892 10.505 0.5746 -1.7978 -1.2202 12618TIP3 OH294427 11.633 7.536 1.958 -0.0886 0.2126 -0.1064 12618TIP3 H194428 11.662 7.445 1.954 0.6502 0.4690 -0.7612 12618TIP3 H294429 11.709 7.586 1.929 -0.4456 1.0491 0.3811 12619TIP3 OH294430 11.529 11.766 8.344 -0.5994 0.8234 -0.0398 12619TIP3 H194431 11.574 11.837 8.297 1.7202 -0.3683 0.2404 12619TIP3 H294432 11.566 11.686 8.307 -1.5619 -0.2137 1.1770 12620TIP3 OH294433 7.686 11.722 2.454 0.5894 -0.7524 -0.1711 12620TIP3 H194434 7.704 11.777 2.378 -0.1336 1.3668 1.1099 12620TIP3 H294435 7.745 11.755 2.522 -0.7638 -0.6796 1.0051 12621TIP3 OH294436 10.553 0.847 3.236 0.2877 -0.1130 0.5175 12621TIP3 H194437 10.484 0.914 3.233 1.6070 1.2822 -1.2406 12621TIP3 H294438 10.508 0.765 3.215 -0.7327 0.9070 -1.5626 12622TIP3 OH294439 4.173 6.088 9.183 -0.0929 0.0393 -0.0345 12622TIP3 H194440 4.165 6.046 9.097 -0.6790 0.5462 -0.2325 12622TIP3 H294441 4.096 6.143 9.190 0.7556 1.2491 0.1309 12623TIP3 OH294442 0.095 4.095 10.759 0.1631 0.1209 0.1736 12623TIP3 H194443 0.025 4.111 10.823 -0.1798 -1.4222 0.2131 12623TIP3 H294444 0.151 4.172 10.767 -0.3221 0.3613 1.7395 12624TIP3 OH294445 9.528 8.271 8.610 0.9642 0.5854 -0.0033 12624TIP3 H194446 9.619 8.300 8.600 2.0920 -2.2627 0.8032 12624TIP3 H294447 9.477 8.351 8.616 3.3940 2.2914 -0.6960 12625TIP3 OH294448 6.415 6.731 4.469 -0.0265 -0.0454 0.1909 12625TIP3 H194449 6.355 6.658 4.452 0.8414 -1.0953 1.3322 12625TIP3 H294450 6.398 6.755 4.560 0.8489 0.0232 0.3515 12626TIP3 OH294451 0.628 11.706 12.102 -0.7080 -0.3556 -0.1123 12626TIP3 H194452 0.685 11.632 12.121 1.1911 0.8809 -0.7266 12626TIP3 H294453 0.576 11.678 12.027 -0.5288 -1.2981 0.1018 12627TIP3 OH294454 1.223 11.530 10.051 0.7205 0.3198 -0.3953 12627TIP3 H194455 1.273 11.518 10.133 1.6380 0.6939 -0.8807 12627TIP3 H294456 1.144 11.478 10.063 1.0952 -0.0563 0.5254 12628TIP3 OH294457 10.516 9.159 1.285 -0.5155 0.2885 0.8506 12628TIP3 H194458 10.480 9.158 1.196 -1.2674 -0.7457 1.1398 12628TIP3 H294459 10.559 9.073 1.293 -0.4348 0.3875 1.4727 12629TIP3 OH294460 10.385 0.597 12.754 -0.3521 -0.3644 0.0007 12629TIP3 H194461 10.445 0.531 12.720 -0.6644 -1.3481 1.3052 12629TIP3 H294462 10.425 0.681 12.728 -0.0422 -1.0173 -1.8241 12630TIP3 OH294463 10.700 7.486 4.230 -0.3808 0.0391 0.6083 12630TIP3 H194464 10.761 7.516 4.298 -2.2995 1.2271 1.9065 12630TIP3 H294465 10.642 7.425 4.275 -1.1774 0.2234 -0.1490 12631TIP3 OH294466 9.565 3.043 12.859 -0.1823 -0.4941 0.5660 12631TIP3 H194467 9.601 3.129 12.841 2.1104 -1.9874 -3.0274 12631TIP3 H294468 9.480 3.042 12.814 -0.1292 -0.1737 0.4579 12632TIP3 OH294469 5.464 3.373 1.045 0.5196 -0.1007 -0.2608 12632TIP3 H194470 5.500 3.331 0.967 -0.0611 0.0774 -0.6308 12632TIP3 H294471 5.529 3.438 1.070 1.6252 -1.4544 0.5487 12633TIP3 OH294472 2.042 11.812 0.351 0.0273 0.8311 -0.1735 12633TIP3 H194473 2.045 11.801 0.256 -3.1163 -2.5120 -0.0975 12633TIP3 H294474 2.124 11.774 0.382 -0.5364 -1.6882 -1.4673 12634TIP3 OH294475 9.632 7.372 11.560 1.0070 -0.2895 -0.4119 12634TIP3 H194476 9.714 7.419 11.567 0.5093 0.4947 0.2416 12634TIP3 H294477 9.617 7.334 11.646 0.9760 -0.9435 -0.6932 12635TIP3 OH294478 3.409 0.438 8.803 0.1834 -0.5851 -0.2886 12635TIP3 H194479 3.342 0.432 8.736 -0.4666 -1.2494 0.3975 12635TIP3 H294480 3.464 0.512 8.776 0.4609 -1.3786 -1.9850 12636TIP3 OH294481 10.504 9.843 2.825 -0.4373 0.0874 0.0156 12636TIP3 H194482 10.587 9.890 2.817 -0.4411 -0.1926 -2.2418 12636TIP3 H294483 10.510 9.800 2.911 2.1658 -0.6548 -0.4305 12637TIP3 OH294484 0.725 6.045 10.405 0.1166 -0.4832 0.6504 12637TIP3 H194485 0.754 6.089 10.325 -1.7790 -0.0305 0.1675 12637TIP3 H294486 0.804 6.005 10.441 1.0901 -0.2946 -1.1946 12638TIP3 OH294487 4.073 11.012 4.368 0.1699 -0.3083 0.7966 12638TIP3 H194488 4.107 11.053 4.448 -0.8760 1.4568 0.3794 12638TIP3 H294489 3.978 11.018 4.376 0.0428 -0.4932 -0.3906 12639TIP3 OH294490 1.927 0.396 4.645 -0.3271 0.6603 -0.2795 12639TIP3 H194491 1.925 0.366 4.736 1.1592 -0.3620 -0.5586 12639TIP3 H294492 1.837 0.425 4.628 -1.1538 -0.9977 0.9050 12640TIP3 OH294493 9.796 9.356 11.094 0.0881 0.2926 -0.0409 12640TIP3 H194494 9.850 9.380 11.169 -0.2208 -0.6421 0.4921 12640TIP3 H294495 9.713 9.327 11.131 -0.0824 -0.1454 -0.7440 12641TIP3 OH294496 6.332 10.856 0.471 -0.0732 0.2219 -0.4833 12641TIP3 H194497 6.309 10.946 0.449 -0.8981 0.6731 1.9386 12641TIP3 H294498 6.249 10.815 0.496 0.4074 -1.0197 -0.8096 12642TIP3 OH294499 2.062 10.205 11.587 0.0138 -0.4707 -0.3521 12642TIP3 H194500 2.014 10.125 11.566 -1.4474 0.6496 -1.6090 12642TIP3 H294501 2.096 10.235 11.503 1.0158 -0.0623 0.1929 12643TIP3 OH294502 4.523 0.106 12.344 -0.2183 -0.2492 -0.4018 12643TIP3 H194503 4.547 0.096 12.251 0.3251 0.5430 -0.3539 12643TIP3 H294504 4.510 0.016 12.374 1.2225 -0.6455 -0.8300 12644TIP3 OH294505 1.615 4.281 2.015 -0.4052 0.3184 0.2054 12644TIP3 H194506 1.680 4.338 1.973 1.0334 0.8904 2.9294 12644TIP3 H294507 1.650 4.192 2.004 -0.3204 0.4124 -0.2641 12645TIP3 OH294508 0.352 10.568 1.103 0.0680 -0.4396 -0.3684 12645TIP3 H194509 0.324 10.483 1.137 -0.9060 0.7879 2.1654 12645TIP3 H294510 0.431 10.588 1.153 0.6251 -0.0771 -1.3674 12646TIP3 OH294511 6.554 3.847 4.430 0.4207 -0.2109 -0.5146 12646TIP3 H194512 6.636 3.832 4.382 -0.3074 -0.7498 -1.6360 12646TIP3 H294513 6.557 3.785 4.503 1.4260 0.4403 0.0369 12647TIP3 OH294514 1.768 3.674 8.148 0.3325 -0.2102 0.2736 12647TIP3 H194515 1.762 3.743 8.082 -1.2540 0.6150 1.2222 12647TIP3 H294516 1.772 3.593 8.098 1.5144 0.4919 -0.8482 12648TIP3 OH294517 10.890 4.232 10.549 0.1567 -0.2777 -0.2855 12648TIP3 H194518 10.960 4.295 10.528 1.7120 -1.7417 0.2579 12648TIP3 H294519 10.907 4.158 10.491 0.7176 -1.7817 1.7011 12649TIP3 OH294520 2.346 0.071 8.749 -0.9706 -0.0252 0.1479 12649TIP3 H194521 2.341 0.138 8.681 -1.1418 1.6467 1.7486 12649TIP3 H294522 2.305 0.111 8.825 -0.3680 -1.6826 1.3912 12650TIP3 OH294523 8.907 3.880 1.264 0.1008 -0.1792 0.0548 12650TIP3 H194524 8.906 3.845 1.175 -1.2801 0.8138 -0.3630 12650TIP3 H294525 8.903 3.803 1.321 0.0805 -0.7853 -0.7560 12651TIP3 OH294526 2.676 1.361 3.278 -0.5054 -0.0341 -0.7477 12651TIP3 H194527 2.689 1.450 3.244 1.7264 -0.1820 -0.4716 12651TIP3 H294528 2.646 1.374 3.368 -0.2977 0.4392 -0.7453 12652TIP3 OH294529 11.798 7.110 1.338 -0.0108 0.5624 0.1700 12652TIP3 H194530 11.858 7.052 1.290 -0.3821 -0.5302 1.0106 12652TIP3 H294531 11.719 7.112 1.285 0.3714 1.1876 -0.4090 12653TIP3 OH294532 4.447 1.003 1.592 0.3135 -0.4002 0.1687 12653TIP3 H194533 4.532 0.958 1.585 1.1791 1.3342 -1.0985 12653TIP3 H294534 4.432 1.010 1.686 1.2196 -1.3510 0.4108 12654TIP3 OH294535 1.851 6.539 2.379 -0.7160 -0.3319 0.0917 12654TIP3 H194536 1.940 6.528 2.412 -0.0497 -0.3039 -1.6030 12654TIP3 H294537 1.804 6.584 2.450 0.8077 0.2853 0.7403 12655TIP3 OH294538 5.763 2.039 1.386 -0.7794 0.2263 0.0209 12655TIP3 H194539 5.668 2.053 1.395 -0.8408 0.5974 -1.0820 12655TIP3 H294540 5.798 2.127 1.371 -0.3196 0.0265 -0.0818 12656TIP3 OH294541 11.915 2.591 7.930 0.8610 -0.0784 -0.0185 12656TIP3 H194542 11.838 2.641 7.901 -0.1838 -0.9385 1.1923 12656TIP3 H294543 11.881 2.529 7.994 2.6776 -0.0306 1.0563 12657TIP3 OH294544 2.334 7.492 1.496 -0.0755 0.1736 0.2118 12657TIP3 H194545 2.248 7.458 1.470 -0.1834 -0.5691 1.4365 12657TIP3 H294546 2.364 7.543 1.421 -1.0751 -0.5213 -0.6858 12658TIP3 OH294547 3.088 7.013 10.467 0.2745 -0.2822 -0.2278 12658TIP3 H194548 3.008 6.963 10.480 -0.4761 0.5640 -1.3560 12658TIP3 H294549 3.152 6.950 10.436 0.0669 -0.9748 0.7209 12659TIP3 OH294550 11.621 6.235 8.131 -0.0468 0.4052 0.7231 12659TIP3 H194551 11.595 6.327 8.117 -0.9841 0.4509 2.4810 12659TIP3 H294552 11.680 6.238 8.206 1.9618 -0.1936 -0.7512 12660TIP3 OH294553 0.507 4.266 10.731 -0.3247 -0.4252 0.0549 12660TIP3 H194554 0.454 4.283 10.653 -0.7910 0.4175 0.5446 12660TIP3 H294555 0.590 4.310 10.714 -0.3296 -0.4676 -0.0783 12661TIP3 OH294556 6.238 9.802 4.353 0.1680 -0.5361 0.4407 12661TIP3 H194557 6.332 9.813 4.364 -0.0689 1.5983 0.7573 12661TIP3 H294558 6.209 9.754 4.431 0.6177 1.2677 1.7651 12662TIP3 OH294559 7.246 4.898 0.581 0.0582 0.0519 0.0073 12662TIP3 H194560 7.286 4.956 0.516 1.1782 0.2614 0.8459 12662TIP3 H294561 7.300 4.909 0.659 -0.1502 -1.5704 0.4186 12663TIP3 OH294562 3.204 6.407 9.890 0.4104 -0.2747 -0.0902 12663TIP3 H194563 3.130 6.372 9.939 0.8574 -2.2512 -0.7540 12663TIP3 H294564 3.235 6.480 9.943 -1.9478 0.5707 0.2183 12664TIP3 OH294565 2.628 0.532 3.792 0.1778 0.4519 -0.2302 12664TIP3 H194566 2.670 0.499 3.871 0.4382 1.5183 0.0998 12664TIP3 H294567 2.616 0.455 3.736 1.1398 -0.1155 0.3279 12665TIP3 OH294568 4.469 10.613 3.274 0.2654 0.1074 0.1885 12665TIP3 H194569 4.403 10.664 3.322 0.3268 -0.5035 0.9474 12665TIP3 H294570 4.489 10.665 3.196 1.3536 1.9654 1.6209 12666TIP3 OH294571 11.442 3.121 1.512 -0.8386 0.0783 0.4415 12666TIP3 H194572 11.446 3.211 1.480 0.2934 -0.4043 -0.8962 12666TIP3 H294573 11.518 3.112 1.569 -1.2141 0.0947 0.9502 12667TIP3 OH294574 6.731 0.645 11.703 -0.3158 -0.2096 -0.6584 12667TIP3 H194575 6.652 0.592 11.707 -0.2770 -0.2028 0.6877 12667TIP3 H294576 6.756 0.645 11.611 -2.2518 0.3470 -1.2224 12668TIP3 OH294577 8.487 2.351 3.761 -0.5350 0.1402 -0.3369 12668TIP3 H194578 8.397 2.344 3.793 -0.8600 0.3228 -1.1937 12668TIP3 H294579 8.501 2.270 3.712 -0.1147 -0.0411 0.0804 12669TIP3 OH294580 4.710 9.189 2.917 0.4541 0.4209 0.0089 12669TIP3 H194581 4.766 9.266 2.927 1.3458 -0.1855 -0.1581 12669TIP3 H294582 4.761 9.130 2.860 -0.5721 0.0573 -0.5665 12670TIP3 OH294583 1.240 5.833 10.924 0.2203 -0.8174 -0.3115 12670TIP3 H194584 1.312 5.849 10.862 0.0324 0.6894 -0.1687 12670TIP3 H294585 1.265 5.881 11.003 -1.9780 1.6874 -1.0239 12671TIP3 OH294586 9.309 8.726 0.136 -0.2422 0.2880 0.3008 12671TIP3 H194587 9.391 8.681 0.157 1.6759 2.5970 -1.6153 12671TIP3 H294588 9.267 8.740 0.221 1.2649 -1.1062 1.3309 12672TIP3 OH294589 10.596 10.497 1.050 0.1412 0.1220 -0.6347 12672TIP3 H194590 10.601 10.418 1.104 -0.7169 0.7574 0.4413 12672TIP3 H294591 10.597 10.466 0.960 -2.0572 -1.3131 -0.2460 12673TIP3 OH294592 0.513 5.406 2.511 -0.6831 -0.3816 -0.1731 12673TIP3 H194593 0.433 5.365 2.478 -0.2609 -0.8873 -0.5812 12673TIP3 H294594 0.567 5.420 2.433 -0.0142 -0.8339 0.1969 12674TIP3 OH294595 5.055 6.063 3.072 0.1779 0.5478 -0.5869 12674TIP3 H194596 5.106 5.983 3.084 -1.6093 -0.3325 1.7890 12674TIP3 H294597 5.118 6.134 3.084 1.3057 -0.4860 -0.2051 12675TIP3 OH294598 1.348 10.242 12.635 0.7692 -0.0639 0.4974 12675TIP3 H194599 1.422 10.299 12.615 -1.3383 2.2520 -1.4665 12675TIP3 H294600 1.299 10.290 12.703 -0.7569 0.3110 -0.7992 12676TIP3 OH294601 10.949 5.032 1.066 -0.4287 -0.6374 -0.0956 12676TIP3 H194602 10.982 5.108 1.115 -0.1869 -0.9428 0.2186 12676TIP3 H294603 10.902 4.980 1.131 -1.8468 -0.0432 -0.5986 12677TIP3 OH294604 9.321 3.428 10.357 -1.0608 0.8396 -0.2756 12677TIP3 H194605 9.308 3.339 10.326 1.4249 -0.4308 1.9805 12677TIP3 H294606 9.380 3.420 10.432 -0.5240 4.4164 -0.1223 12678TIP3 OH294607 11.480 1.496 12.561 -0.2685 0.3342 0.3573 12678TIP3 H194608 11.542 1.423 12.568 -0.1478 0.3799 -0.1645 12678TIP3 H294609 11.533 1.574 12.578 -0.1780 0.3738 -0.0953 12679TIP3 OH294610 7.387 6.446 1.862 0.1217 -0.9570 -0.0717 12679TIP3 H194611 7.388 6.448 1.958 -0.9971 0.2158 -0.0635 12679TIP3 H294612 7.478 6.462 1.837 0.5506 -1.9413 0.7896 12680TIP3 OH294613 8.896 2.555 1.960 -0.5760 -0.0612 -0.3714 12680TIP3 H194614 8.922 2.588 1.874 -0.5803 1.8186 0.3048 12680TIP3 H294615 8.811 2.596 1.977 0.8399 2.2829 1.8395 12681TIP3 OH294616 11.699 9.428 11.916 -0.2260 -0.5650 0.6835 12681TIP3 H194617 11.718 9.381 11.998 -1.0485 -1.7428 0.2383 12681TIP3 H294618 11.684 9.518 11.943 1.7447 -0.4423 1.5458 12682TIP3 OH294619 8.046 2.656 1.931 0.0581 -0.6248 0.0921 12682TIP3 H194620 7.999 2.727 1.888 1.3135 -0.4659 -1.0989 12682TIP3 H294621 8.008 2.576 1.894 -2.1218 -0.6782 2.2511 12683TIP3 OH294622 7.327 7.275 8.769 0.3546 -0.1128 -1.1164 12683TIP3 H194623 7.308 7.280 8.676 1.5704 -0.5708 -1.4011 12683TIP3 H294624 7.393 7.342 8.785 1.3810 -1.1439 -0.9291 12684TIP3 OH294625 11.454 8.113 8.764 -0.1204 0.1539 0.3924 12684TIP3 H194626 11.416 8.111 8.852 -0.3097 0.4376 0.3171 12684TIP3 H294627 11.542 8.148 8.777 0.2727 -0.8643 0.6194 12685TIP3 OH294628 8.064 9.713 2.124 -0.3341 0.3250 0.4628 12685TIP3 H194629 8.036 9.625 2.099 -0.4549 0.5898 -0.3519 12685TIP3 H294630 8.158 9.705 2.139 -0.4928 -0.1337 1.2616 12686TIP3 OH294631 2.684 5.893 2.322 -0.2513 0.0233 -0.3816 12686TIP3 H194632 2.636 5.847 2.252 0.2789 -0.3668 -0.4999 12686TIP3 H294633 2.674 5.836 2.398 -0.6676 0.3542 -0.1870 12687TIP3 OH294634 3.321 9.590 10.464 0.4870 -0.0640 -0.0931 12687TIP3 H194635 3.251 9.641 10.506 0.4874 0.5745 -0.8566 12687TIP3 H294636 3.282 9.558 10.383 0.9118 -0.1687 -0.2561 12688TIP3 OH294637 3.650 9.045 10.051 -0.2815 0.2900 -0.1037 12688TIP3 H194638 3.666 8.956 10.021 -0.7622 0.3029 -0.3980 12688TIP3 H294639 3.727 9.066 10.105 0.3599 0.0864 -0.9168 12689TIP3 OH294640 3.936 8.639 4.071 0.2727 -0.6322 -0.0840 12689TIP3 H194641 3.920 8.571 4.137 -1.2519 -1.0643 -0.8473 12689TIP3 H294642 4.031 8.638 4.058 0.5559 -0.8443 1.7547 12690TIP3 OH294643 6.455 6.500 8.303 0.3549 -0.3580 0.4068 12690TIP3 H194644 6.451 6.425 8.244 0.3057 0.1367 -0.2170 12690TIP3 H294645 6.526 6.554 8.269 0.0989 0.1018 0.5952 12691TIP3 OH294646 2.799 3.721 12.048 0.0270 0.1759 -0.3723 12691TIP3 H194647 2.751 3.775 12.110 0.0557 0.8604 -0.9310 12691TIP3 H294648 2.829 3.782 11.981 -0.9993 -0.6948 -1.6911 12692TIP3 OH294649 2.523 11.382 12.206 -0.3900 0.2473 -0.0544 12692TIP3 H194650 2.602 11.330 12.222 -0.6482 0.0115 0.5123 12692TIP3 H294651 2.496 11.359 12.118 -0.7331 -0.9115 0.3388 12693TIP3 OH294652 7.389 8.967 12.420 0.0636 -0.3018 0.1392 12693TIP3 H194653 7.409 8.949 12.512 0.5964 -0.9503 -0.0905 12693TIP3 H294654 7.399 8.882 12.377 -4.2916 -1.0484 0.1276 12694TIP3 OH294655 7.402 6.866 11.817 -0.0941 -0.5437 -0.3655 12694TIP3 H194656 7.387 6.898 11.729 0.3625 2.6809 0.5915 12694TIP3 H294657 7.476 6.805 11.809 -1.0737 -1.5456 -2.3579 12695TIP3 OH294658 11.878 1.118 11.480 -0.2370 -0.2477 0.1606 12695TIP3 H194659 11.918 1.171 11.549 1.3788 0.6789 -1.4047 12695TIP3 H294660 11.952 1.076 11.435 -1.1193 0.1251 -1.7546 12696TIP3 OH294661 10.073 8.688 1.857 -0.0488 -0.4096 -0.3364 12696TIP3 H194662 10.112 8.620 1.911 0.5293 -0.9737 -1.4176 12696TIP3 H294663 10.146 8.722 1.805 -0.3499 0.9751 0.1056 12697TIP3 OH294664 10.650 1.447 11.737 0.6424 0.3835 1.3012 12697TIP3 H194665 10.670 1.471 11.827 -0.7097 0.7456 1.5325 12697TIP3 H294666 10.563 1.483 11.722 0.1499 -1.1021 0.3900 12698TIP3 OH294667 2.655 11.273 10.417 -0.1588 -0.2051 0.1070 12698TIP3 H194668 2.736 11.284 10.466 -0.0670 0.8400 -0.2484 12698TIP3 H294669 2.678 11.300 10.328 -1.1900 1.2974 0.2682 12699TIP3 OH294670 8.530 4.402 0.843 -0.0303 0.3285 -0.6358 12699TIP3 H194671 8.520 4.340 0.771 0.6791 0.5866 -0.9718 12699TIP3 H294672 8.625 4.408 0.856 -0.0629 1.5548 -0.8267 12700TIP3 OH294673 9.530 11.854 0.496 -0.1168 0.2146 0.3328 12700TIP3 H194674 9.536 11.800 0.417 0.6254 1.2607 -0.3538 12700TIP3 H294675 9.610 11.834 0.544 0.0765 0.5800 0.1613 12701TIP3 OH294676 5.072 0.858 9.306 -0.0970 -0.7125 -0.3905 12701TIP3 H194677 5.070 0.783 9.365 -0.1080 -0.2633 0.1956 12701TIP3 H294678 5.159 0.895 9.317 -0.7187 0.4999 0.8169 12702TIP3 OH294679 9.547 7.269 10.016 0.2972 -0.3536 -0.7022 12702TIP3 H194680 9.545 7.280 9.921 2.2440 -2.2563 -1.0579 12702TIP3 H294681 9.607 7.337 10.047 -1.1958 0.9888 -0.6450 12703TIP3 OH294682 1.507 0.343 8.926 -0.1923 -0.1025 -0.2885 12703TIP3 H194683 1.513 0.283 8.851 0.4346 -1.7503 1.0168 12703TIP3 H294684 1.421 0.325 8.963 0.5049 -1.1820 0.8667 12704TIP3 OH294685 4.795 6.105 4.865 0.2457 0.0518 -0.5206 12704TIP3 H194686 4.809 6.035 4.801 1.1123 -0.4683 0.2065 12704TIP3 H294687 4.815 6.065 4.950 0.7850 1.1795 -0.0865 12705TIP3 OH294688 6.895 9.656 2.029 -0.1212 0.0477 0.4406 12705TIP3 H194689 6.882 9.587 1.965 -0.8263 -1.6986 2.3486 12705TIP3 H294690 6.807 9.690 2.046 0.1834 1.2442 -0.2498 12706TIP3 OH294691 6.972 2.480 11.670 0.3338 -0.0602 -0.1746 12706TIP3 H194692 6.998 2.555 11.617 1.3693 -0.1439 0.2097 12706TIP3 H294693 6.876 2.477 11.661 0.3524 0.8468 -0.7910 12707TIP3 OH294694 2.820 4.616 2.422 -0.1830 -0.1704 0.0548 12707TIP3 H194695 2.749 4.661 2.378 -3.3602 -2.4610 2.3477 12707TIP3 H294696 2.861 4.683 2.477 -0.5896 1.1953 -1.2622 12708TIP3 OH294697 6.036 1.008 10.576 0.5488 0.1822 0.4904 12708TIP3 H194698 5.953 1.052 10.595 -0.7062 -1.9337 0.2746 12708TIP3 H294699 6.039 1.003 10.481 1.3544 0.9593 0.4618 12709TIP3 OH294700 7.119 3.929 1.256 -0.2694 0.6078 -0.3976 12709TIP3 H194701 7.043 3.987 1.257 -0.5410 0.2651 1.2451 12709TIP3 H294702 7.083 3.842 1.268 0.3049 0.3198 -0.7026 12710TIP3 OH294703 4.571 11.322 4.000 0.1473 0.2196 -1.0244 12710TIP3 H194704 4.541 11.234 4.022 0.7263 0.5102 1.1749 12710TIP3 H294705 4.491 11.372 3.983 -0.6660 0.4176 2.4929 12711TIP3 OH294706 8.374 10.333 12.464 0.1126 -0.4204 -0.1420 12711TIP3 H194707 8.309 10.339 12.534 0.0584 -2.9080 0.1206 12711TIP3 H294708 8.326 10.353 12.384 -0.2256 0.7829 0.3409 12712TIP3 OH294709 5.561 1.184 3.321 0.0931 0.1102 0.4108 12712TIP3 H194710 5.617 1.210 3.248 -0.8390 1.8480 0.2679 12712TIP3 H294711 5.474 1.177 3.283 -0.3887 0.9662 1.3131 12713TIP3 OH294712 0.663 9.472 10.328 -0.1377 0.0817 0.7405 12713TIP3 H194713 0.688 9.409 10.395 1.9213 0.8596 0.7839 12713TIP3 H294714 0.710 9.552 10.351 1.3156 0.1559 -2.0478 12714TIP3 OH294715 3.038 8.946 9.686 -0.1916 -0.4120 0.4982 12714TIP3 H194716 3.058 8.875 9.624 1.2347 1.4856 -1.3814 12714TIP3 H294717 2.986 9.007 9.634 -0.3115 0.5117 1.6917 12715TIP3 OH294718 8.047 1.584 12.321 0.1225 0.2799 0.1190 12715TIP3 H194719 8.114 1.603 12.256 0.1286 -0.4670 -0.1118 12715TIP3 H294720 8.087 1.605 12.405 0.7510 -0.4053 0.0028 12716TIP3 OH294721 2.930 9.594 0.313 0.1482 -0.0449 -0.3666 12716TIP3 H194722 2.979 9.516 0.285 -0.2812 -1.0547 1.5011 12716TIP3 H294723 2.894 9.570 0.399 0.3518 2.3581 0.4777 12717TIP3 OH294724 0.838 9.876 12.481 0.1345 0.7107 0.1667 12717TIP3 H194725 0.839 9.861 12.576 1.1470 0.6658 0.1586 12717TIP3 H294726 0.779 9.808 12.447 1.3683 -0.6194 0.5688 12718TIP3 OH294727 5.569 5.006 10.919 -0.4817 0.3847 0.0466 12718TIP3 H194728 5.574 4.931 10.978 0.1299 1.3335 1.2298 12718TIP3 H294729 5.661 5.028 10.901 -0.6534 1.0588 -0.0217 12719TIP3 OH294730 7.356 5.698 4.556 0.2345 -0.0401 0.0504 12719TIP3 H194731 7.449 5.682 4.572 -0.0900 -1.2687 0.7927 12719TIP3 H294732 7.312 5.673 4.637 -0.8328 -0.2900 -0.5757 12720TIP3 OH294733 1.096 8.494 11.133 -0.0923 0.4557 0.1412 12720TIP3 H194734 1.166 8.553 11.106 1.9256 -1.1504 1.5276 12720TIP3 H294735 1.134 8.442 11.204 -1.9930 -1.9650 -0.4561 12721TIP3 OH294736 1.294 4.412 0.061 0.1500 0.1913 -0.1928 12721TIP3 H194737 1.271 4.467 0.135 -0.8097 -1.7491 1.0304 12721TIP3 H294738 1.387 4.393 0.072 0.5999 1.7986 -0.8564 12722TIP3 OH294739 2.701 9.092 2.095 -0.1196 0.1238 0.0820 12722TIP3 H194740 2.713 9.170 2.039 0.3316 -1.5231 -2.2788 12722TIP3 H294741 2.713 9.018 2.035 -0.8309 -1.7872 2.1744 12723TIP3 OH294742 11.548 2.444 11.658 0.2656 0.4844 0.1047 12723TIP3 H194743 11.511 2.439 11.746 -0.9340 -0.9142 -0.4381 12723TIP3 H294744 11.482 2.490 11.606 -0.2348 -0.9879 -0.6142 12724TIP3 OH294745 11.198 10.063 11.732 -0.5254 0.2891 0.3609 12724TIP3 H194746 11.176 10.023 11.648 -1.3616 -0.1572 0.7734 12724TIP3 H294747 11.293 10.053 11.740 -0.7284 -2.1048 0.6687 12725TIP3 OH294748 10.697 8.230 4.077 -0.3956 0.1499 0.5699 12725TIP3 H194749 10.786 8.197 4.090 -0.8306 -0.4479 2.3212 12725TIP3 H294750 10.705 8.292 4.004 1.8758 1.6417 1.9312 12726TIP3 OH294751 8.377 0.348 3.391 0.1057 -0.4642 0.1861 12726TIP3 H194752 8.349 0.432 3.355 -1.1632 -0.7792 0.4063 12726TIP3 H294753 8.310 0.285 3.362 0.9888 -1.3938 0.0916 12727TIP3 OH294754 9.167 6.006 2.002 -0.2550 -0.1247 0.5208 12727TIP3 H194755 9.089 6.037 2.047 -0.7133 -1.5944 0.7904 12727TIP3 H294756 9.219 5.965 2.070 1.0162 1.2568 0.4341 12728TIP3 OH294757 6.311 1.469 10.283 -0.0418 0.3597 -0.8973 12728TIP3 H194758 6.402 1.499 10.275 0.6327 -1.2503 0.0835 12728TIP3 H294759 6.308 1.387 10.233 -0.1854 -0.9931 1.1789 12729TIP3 OH294760 11.485 11.266 9.121 -0.8217 0.1057 0.0032 12729TIP3 H194761 11.465 11.175 9.096 -1.1452 0.1435 0.1189 12729TIP3 H294762 11.400 11.306 9.136 -0.7114 0.6278 -0.7081 12730TIP3 OH294763 7.096 0.735 10.194 -0.1678 0.4431 0.1569 12730TIP3 H194764 7.026 0.779 10.244 -1.5494 -0.5797 -0.8225 12730TIP3 H294765 7.090 0.643 10.220 -1.6477 -0.3398 -2.6009 12731TIP3 OH294766 3.082 4.485 2.104 0.5150 -0.5244 0.4019 12731TIP3 H194767 3.171 4.451 2.097 -0.3745 -2.6129 -2.7798 12731TIP3 H294768 3.085 4.572 2.064 0.9015 -1.1382 -0.9391 12732TIP3 OH294769 2.813 7.141 2.864 0.4587 -0.2088 -0.0688 12732TIP3 H194770 2.731 7.187 2.883 2.0961 2.8010 0.4221 12732TIP3 H294771 2.824 7.150 2.769 -1.5609 -4.1425 -0.8784 12733TIP3 OH294772 10.855 10.329 9.175 0.3913 0.3943 0.3184 12733TIP3 H194773 10.879 10.421 9.163 -0.1102 0.4202 -0.5570 12733TIP3 H294774 10.783 10.331 9.238 0.0254 0.6536 -0.1001 12734TIP3 OH294775 6.198 10.881 11.055 -0.1595 0.3017 -0.5801 12734TIP3 H194776 6.147 10.957 11.025 -2.6269 -0.3634 1.6015 12734TIP3 H294777 6.152 10.851 11.133 2.6513 -1.4827 0.5149 12735TIP3 OH294778 4.439 6.014 2.461 -0.4138 -0.6282 0.4765 12735TIP3 H194779 4.487 6.016 2.378 -1.5199 -0.3293 -0.1720 12735TIP3 H294780 4.415 5.922 2.473 -0.0035 -0.7197 0.6271 12736TIP3 OH294781 6.569 8.971 3.787 -0.0132 0.0766 -0.5848 12736TIP3 H194782 6.524 8.940 3.865 1.0258 0.1850 0.0878 12736TIP3 H294783 6.516 8.941 3.714 -2.6730 2.4782 0.1780 12737TIP3 OH294784 6.970 11.503 8.959 0.3040 0.1521 0.0314 12737TIP3 H194785 7.052 11.470 8.923 0.0778 -0.3511 -0.0257 12737TIP3 H294786 6.986 11.597 8.973 0.0547 0.6007 -2.3292 12738TIP3 OH294787 9.438 3.363 9.497 0.4157 -0.4442 -0.5519 12738TIP3 H194788 9.420 3.454 9.476 -1.0222 -0.1408 1.6502 12738TIP3 H294789 9.357 3.317 9.474 0.0503 -0.6396 1.0064 12739TIP3 OH294790 7.616 11.320 11.565 -0.0927 -0.5785 -0.3713 12739TIP3 H194791 7.632 11.410 11.591 -0.0809 -1.0289 1.2618 12739TIP3 H294792 7.606 11.324 11.469 0.6383 1.0228 -0.4056 12740TIP3 OH294793 5.518 6.625 0.332 -0.1984 -0.1100 0.2341 12740TIP3 H194794 5.548 6.680 0.405 -0.5222 -2.1711 2.0352 12740TIP3 H294795 5.594 6.619 0.274 0.5525 0.4376 1.1363 12741TIP3 OH294796 3.132 4.403 0.346 -0.3980 0.0958 0.3996 12741TIP3 H194797 3.101 4.330 0.294 0.2557 0.2229 -0.1842 12741TIP3 H294798 3.211 4.370 0.389 -0.9729 -0.0358 1.3913 12742TIP3 OH294799 2.609 0.979 10.373 -1.0963 -0.2380 -0.4398 12742TIP3 H194800 2.654 0.937 10.446 -2.7597 1.2619 1.5711 12742TIP3 H294801 2.636 0.929 10.296 -0.7329 -3.1375 1.4215 12743TIP3 OH294802 11.503 5.526 4.277 -0.1477 -0.3938 -0.5843 12743TIP3 H194803 11.412 5.503 4.295 -0.0325 -0.4129 -0.0155 12743TIP3 H294804 11.552 5.444 4.288 0.2132 0.0154 1.0923 12744TIP3 OH294805 6.248 1.777 9.823 -0.1633 -0.2979 -0.0815 12744TIP3 H194806 6.251 1.863 9.781 -0.0715 1.1725 2.7178 12744TIP3 H294807 6.329 1.734 9.794 1.1635 1.6494 0.5134 12745TIP3 OH294808 9.548 10.021 0.781 -0.5857 0.3109 -0.6949 12745TIP3 H194809 9.477 10.072 0.741 -2.0615 -1.4483 -0.4539 12745TIP3 H294810 9.522 9.929 0.769 1.9011 -0.4286 -1.0111 12746TIP3 OH294811 5.166 5.925 10.766 0.2494 -0.2099 -0.0337 12746TIP3 H194812 5.184 5.984 10.839 -0.7513 -1.1346 1.0083 12746TIP3 H294813 5.077 5.892 10.783 0.0929 -0.6447 -1.5374 12747TIP3 OH294814 9.009 8.717 10.072 -0.1809 0.0840 0.0325 12747TIP3 H194815 9.039 8.808 10.073 -0.9519 0.3357 0.3253 12747TIP3 H294816 8.996 8.695 10.164 -2.6919 0.5804 -0.1452 12748TIP3 OH294817 2.133 8.976 11.923 -0.3795 -0.3496 0.0790 12748TIP3 H194818 2.205 9.008 11.868 -0.8026 1.9274 0.7132 12748TIP3 H294819 2.167 8.897 11.964 1.1161 -0.3052 -0.9916 12749TIP3 OH294820 5.304 5.664 3.610 0.3923 -0.0171 0.1318 12749TIP3 H194821 5.243 5.706 3.550 -0.3036 -0.5482 0.4574 12749TIP3 H294822 5.249 5.611 3.668 1.2602 -1.7499 -0.5466 12750TIP3 OH294823 7.531 1.689 0.708 0.4800 -0.2589 -0.3280 12750TIP3 H194824 7.436 1.698 0.710 0.5363 1.3175 -2.1902 12750TIP3 H294825 7.562 1.764 0.657 2.6823 -1.0622 -0.2985 12751TIP3 OH294826 11.089 0.923 2.061 0.0291 0.0937 0.1808 12751TIP3 H194827 11.014 0.865 2.055 -0.0699 0.3654 -1.4569 12751TIP3 H294828 11.067 0.997 2.005 1.7368 -0.0743 -0.7679 12752TIP3 OH294829 6.576 9.508 2.793 0.5230 -0.5670 -0.0412 12752TIP3 H194830 6.584 9.526 2.887 1.8385 -0.3894 -0.1672 12752TIP3 H294831 6.593 9.592 2.751 -1.2391 -0.3635 -0.4380 12753TIP3 OH294832 7.019 10.200 10.898 1.1428 0.5917 0.2068 12753TIP3 H194833 6.971 10.234 10.974 0.7548 -0.8073 0.6078 12753TIP3 H294834 6.956 10.144 10.853 1.9838 -0.1735 -0.0311 12754TIP3 OH294835 6.025 2.917 11.499 0.5419 -0.1039 -0.4301 12754TIP3 H194836 5.972 2.845 11.535 2.2591 -1.0431 0.3182 12754TIP3 H294837 5.981 2.996 11.530 -0.3683 -0.8479 0.2431 12755TIP3 OH294838 3.249 7.887 0.420 0.0835 0.0586 0.0694 12755TIP3 H194839 3.231 7.933 0.501 -0.7819 1.4425 -0.8769 12755TIP3 H294840 3.328 7.928 0.386 -0.6224 0.7953 -0.7186 12756TIP3 OH294841 6.274 9.849 0.405 -0.4408 0.0678 -0.5300 12756TIP3 H194842 6.293 9.833 0.498 -0.0378 -0.5359 -0.7178 12756TIP3 H294843 6.360 9.850 0.363 -0.5781 0.9974 -0.7984 12757TIP3 OH294844 7.486 0.499 12.051 0.1442 0.1170 -0.2407 12757TIP3 H194845 7.488 0.565 12.120 0.1145 0.5971 -0.6949 12757TIP3 H294846 7.392 0.485 12.035 0.1460 -0.2010 0.0053 12758TIP3 OH294847 6.241 6.167 12.756 -0.6799 -0.5877 -0.2481 12758TIP3 H194848 6.221 6.073 12.746 3.0305 -1.4375 -1.0581 12758TIP3 H294849 6.178 6.211 12.699 -1.1516 -2.7786 -1.5536 12759TIP3 OH294850 10.052 0.359 10.004 -0.3338 -0.1658 -0.5723 12759TIP3 H194851 9.962 0.393 10.007 -1.0221 -1.8970 -0.7174 12759TIP3 H294852 10.093 0.409 9.933 -0.6075 1.9040 0.6487 12760TIP3 OH294853 5.382 4.042 2.794 -0.1062 0.5441 -0.2986 12760TIP3 H194854 5.304 4.037 2.739 -0.6715 0.8865 0.4487 12760TIP3 H294855 5.363 4.113 2.855 1.5186 1.8469 -1.2126 12761TIP3 OH294856 2.181 2.113 1.758 0.5595 0.3191 0.0330 12761TIP3 H194857 2.254 2.169 1.731 -0.4216 1.0887 -1.1435 12761TIP3 H294858 2.212 2.070 1.838 2.8743 -0.5854 -1.2473 12762TIP3 OH294859 1.710 7.604 0.217 0.2196 0.1920 0.0540 12762TIP3 H194860 1.726 7.592 0.124 1.8910 0.9792 0.2114 12762TIP3 H294861 1.737 7.694 0.235 1.7859 -0.5411 1.6555 12763TIP3 OH294862 9.745 9.528 1.823 0.1120 1.0522 -0.5069 12763TIP3 H194863 9.775 9.503 1.736 0.2025 -1.0747 0.0851 12763TIP3 H294864 9.660 9.485 1.832 0.2969 0.8912 0.6105 12764TIP3 OH294865 6.868 10.154 1.571 -0.2573 -0.4708 0.1719 12764TIP3 H194866 6.878 10.233 1.623 -0.5698 -1.1637 1.3222 12764TIP3 H294867 6.957 10.129 1.548 0.0077 -0.9079 1.5636 12765TIP3 OH294868 11.559 6.827 8.368 0.2536 -0.4219 0.5190 12765TIP3 H194869 11.602 6.756 8.320 -0.7016 -1.2333 0.8227 12765TIP3 H294870 11.609 6.834 8.450 1.3692 0.4008 -0.2117 12766TIP3 OH294871 3.623 11.097 0.508 -0.4109 -0.9864 -0.8806 12766TIP3 H194872 3.538 11.060 0.484 -0.6316 -0.0977 -1.5592 12766TIP3 H294873 3.687 11.031 0.484 -0.8293 -1.1532 -1.5532 12767TIP3 OH294874 7.268 5.055 1.441 -0.4881 -0.0368 0.2442 12767TIP3 H194875 7.260 5.035 1.348 -1.3843 -0.1141 0.3300 12767TIP3 H294876 7.304 5.144 1.444 0.4903 -0.4001 -0.1551 12768TIP3 OH294877 3.009 1.795 2.380 -0.2448 0.1802 0.4248 12768TIP3 H194878 3.006 1.833 2.468 0.1208 0.7172 0.2093 12768TIP3 H294879 2.920 1.803 2.347 -0.9096 -1.9263 1.5251 12769TIP3 OH294880 9.808 6.169 12.766 0.4402 0.1776 -0.1149 12769TIP3 H194881 9.732 6.211 12.726 -0.4480 0.1416 1.4614 12769TIP3 H294882 9.858 6.134 12.692 0.3246 2.4864 -1.3621 12770TIP3 OH294883 2.850 9.491 3.145 0.2945 -0.0550 -0.1586 12770TIP3 H194884 2.873 9.560 3.084 -0.9404 0.9811 0.4994 12770TIP3 H294885 2.932 9.471 3.191 0.3751 2.1067 0.7530 12771TIP3 OH294886 1.986 10.136 9.640 0.6140 0.1290 0.1471 12771TIP3 H194887 2.047 10.105 9.573 1.9932 -0.6085 1.6674 12771TIP3 H294888 2.039 10.193 9.695 0.0705 -0.8146 1.7203 12772TIP3 OH294889 1.363 4.828 2.076 0.3974 0.3810 -0.2870 12772TIP3 H194890 1.453 4.836 2.043 1.9443 0.8147 3.4579 12772TIP3 H294891 1.329 4.748 2.037 2.7063 -0.2149 -1.2129 12773TIP3 OH294892 9.996 11.176 11.983 0.2831 -0.6243 0.9167 12773TIP3 H194893 9.964 11.173 11.893 -0.4211 -1.9242 1.1917 12773TIP3 H294894 9.948 11.248 12.023 -0.2963 -0.8156 0.5742 12774TIP3 OH294895 10.130 3.887 9.465 0.3673 -0.4673 0.2835 12774TIP3 H194896 10.056 3.947 9.476 -1.9994 -2.6915 -2.0807 12774TIP3 H294897 10.126 3.831 9.543 0.6568 0.4272 0.9673 12775TIP3 OH294898 9.064 11.580 3.811 0.3631 0.1161 0.0629 12775TIP3 H194899 9.086 11.555 3.721 -0.1174 0.1567 -0.0736 12775TIP3 H294900 9.141 11.557 3.862 0.3175 -0.7434 -0.2222 12776TIP3 OH294901 7.888 5.403 12.609 -0.3895 -0.0973 0.4424 12776TIP3 H194902 7.941 5.357 12.674 -0.1129 0.1939 0.4280 12776TIP3 H294903 7.810 5.430 12.657 -1.7512 -2.6967 -0.1198 12777TIP3 OH294904 6.655 7.900 0.560 0.0304 0.1948 -0.0013 12777TIP3 H194905 6.643 7.866 0.649 0.2869 3.0710 1.2463 12777TIP3 H294906 6.741 7.941 0.562 -0.3714 1.1418 -1.2677 12778TIP3 OH294907 5.194 7.587 4.569 -0.2597 -0.9719 -0.8482 12778TIP3 H194908 5.213 7.494 4.580 -2.4693 -1.2285 1.5173 12778TIP3 H294909 5.105 7.598 4.602 0.6250 2.3319 0.8233 12779TIP3 OH294910 1.426 3.900 1.840 -0.2231 0.2880 0.1612 12779TIP3 H194911 1.495 3.868 1.898 -0.8937 1.5689 1.7646 12779TIP3 H294912 1.408 3.989 1.871 0.1143 1.4731 -2.7567 12780TIP3 OH294913 4.433 8.608 1.087 -0.4575 0.0749 -0.0052 12780TIP3 H194914 4.341 8.623 1.064 -0.0710 0.6120 -1.2785 12780TIP3 H294915 4.456 8.684 1.142 -0.8426 -0.2036 0.5475 12781TIP3 OH294916 4.754 8.321 3.509 0.7211 0.1925 0.2814 12781TIP3 H194917 4.675 8.295 3.556 1.6675 -0.9581 1.2996 12781TIP3 H294918 4.771 8.249 3.448 2.1346 -0.6388 1.5754 12782TIP3 OH294919 11.256 0.914 3.030 0.5454 -0.2656 0.1004 12782TIP3 H194920 11.322 0.978 3.003 0.3339 -0.2805 -0.4593 12782TIP3 H294921 11.186 0.923 2.965 0.8644 -1.6264 -0.4695 12783TIP3 OH294922 2.034 7.279 8.829 -0.3730 0.2309 0.0619 12783TIP3 H194923 2.038 7.274 8.733 -1.4299 1.1646 -0.0515 12783TIP3 H294924 2.125 7.271 8.857 -0.2817 -3.6815 -0.7787 12784TIP3 OH294925 6.420 6.634 9.355 0.5476 -0.1996 0.3932 12784TIP3 H194926 6.407 6.703 9.420 -1.0663 -0.6518 0.5853 12784TIP3 H294927 6.486 6.577 9.393 1.8177 1.1426 0.2868 12785TIP3 OH294928 1.330 8.541 11.008 -0.4396 -0.1633 -0.2809 12785TIP3 H194929 1.328 8.599 10.932 0.6766 0.1113 -0.1209 12785TIP3 H294930 1.373 8.462 10.977 1.3803 0.4983 0.3867 12786TIP3 OH294931 3.577 9.098 4.148 0.5485 0.6511 0.4503 12786TIP3 H194932 3.583 9.004 4.130 0.1633 0.7782 -0.3970 12786TIP3 H294933 3.499 9.127 4.101 0.8499 1.4603 0.4279 12787TIP3 OH294934 8.990 6.568 11.369 -0.0288 -0.4879 -0.0151 12787TIP3 H194935 9.072 6.617 11.365 -1.3750 1.8328 -1.2723 12787TIP3 H294936 9.017 6.477 11.382 2.8871 -0.2502 -3.1336 12788TIP3 OH294937 8.390 10.903 4.263 -0.1620 -0.1757 0.4143 12788TIP3 H194938 8.335 10.904 4.341 0.1929 -0.1623 0.6663 12788TIP3 H294939 8.468 10.952 4.289 0.9246 -2.0086 0.7565 12789TIP3 OH294940 4.602 4.716 3.748 -0.5366 0.3358 -0.1059 12789TIP3 H194941 4.573 4.734 3.659 -0.8031 -2.4222 -0.6586 12789TIP3 H294942 4.691 4.751 3.752 0.0612 -0.8148 -1.9933 12790TIP3 OH294943 0.843 1.287 11.352 0.1239 -0.0684 0.1478 12790TIP3 H194944 0.892 1.280 11.434 -0.1991 1.3719 0.4738 12790TIP3 H294945 0.876 1.366 11.311 0.2460 -0.7445 -1.1110 12791TIP3 OH294946 1.616 7.020 2.188 0.2279 -0.4132 0.2594 12791TIP3 H194947 1.700 6.979 2.168 0.5117 0.5637 -0.6615 12791TIP3 H294948 1.617 7.033 2.283 -0.1248 -3.0087 0.7041 12792TIP3 OH294949 10.482 10.862 0.230 0.3233 0.0924 0.1814 12792TIP3 H194950 10.510 10.830 0.145 1.8082 -1.4408 1.1748 12792TIP3 H294951 10.564 10.877 0.278 -0.4853 -0.0002 1.6692 12793TIP3 OH294952 10.506 4.916 1.936 -0.3182 -0.5563 -0.2424 12793TIP3 H194953 10.456 4.856 1.992 -2.0653 -0.1940 -1.3329 12793TIP3 H294954 10.445 4.989 1.920 1.2962 0.9018 0.0042 12794TIP3 OH294955 8.453 4.727 1.102 -0.1236 0.8351 -0.4463 12794TIP3 H194956 8.520 4.659 1.090 -1.2236 -0.0560 -1.7582 12794TIP3 H294957 8.435 4.759 1.014 -2.7986 -0.3191 -0.4090 12795TIP3 OH294958 3.846 7.248 10.177 -0.4970 -0.4873 -0.2698 12795TIP3 H194959 3.811 7.159 10.172 -0.2970 -0.5133 -1.5812 12795TIP3 H294960 3.939 7.236 10.198 -0.6282 -0.5492 0.2856 12796TIP3 OH294961 1.726 2.426 12.082 0.5044 -0.4703 -0.2396 12796TIP3 H194962 1.754 2.483 12.154 0.7592 -1.4554 0.4657 12796TIP3 H294963 1.779 2.454 12.008 0.1021 0.6932 -0.1196 12797TIP3 OH294964 5.946 5.256 2.732 -0.1277 -1.0419 -0.3715 12797TIP3 H194965 5.966 5.306 2.652 0.7680 -0.2218 0.3286 12797TIP3 H294966 5.884 5.312 2.780 0.2324 -0.9746 0.0275 12798TIP3 OH294967 8.245 2.461 3.456 -0.3800 -0.9509 -0.0684 12798TIP3 H194968 8.267 2.552 3.478 1.3525 -1.1458 -0.8183 12798TIP3 H294969 8.187 2.433 3.526 -1.0980 0.7864 0.0884 12799TIP3 OH294970 3.930 10.731 10.324 -0.4486 0.4925 -0.2596 12799TIP3 H194971 3.961 10.810 10.279 0.4757 -0.5738 -1.5829 12799TIP3 H294972 3.916 10.759 10.414 -1.3453 2.4634 -0.9339 12800TIP3 OH294973 11.857 10.149 10.575 -0.2100 -0.0862 -0.3593 12800TIP3 H194974 11.862 10.233 10.622 0.4430 -0.5842 0.4773 12800TIP3 H294975 11.894 10.085 10.635 1.3622 -0.6390 -1.8380 12801TIP3 OH294976 0.676 7.585 9.196 -0.5855 -0.7615 0.0444 12801TIP3 H194977 0.600 7.574 9.252 -0.1536 -0.1861 0.7629 12801TIP3 H294978 0.651 7.546 9.113 -2.5373 1.4201 -0.5089 12802TIP3 OH294979 5.682 10.068 3.758 -0.2355 -0.5905 0.6107 12802TIP3 H194980 5.653 10.126 3.828 0.3601 -0.4940 0.7872 12802TIP3 H294981 5.609 10.066 3.696 -0.7732 -0.6796 1.2350 12803TIP3 OH294982 5.807 3.280 1.202 -0.0959 0.3359 0.1480 12803TIP3 H194983 5.866 3.264 1.128 2.1862 0.2683 1.8669 12803TIP3 H294984 5.856 3.339 1.260 -2.0694 0.9348 1.3166 12804TIP3 OH294985 1.378 1.646 8.305 -0.3121 0.0785 0.0693 12804TIP3 H194986 1.447 1.630 8.370 0.6932 0.3128 -0.9038 12804TIP3 H294987 1.339 1.729 8.331 -0.6005 -0.3143 0.9348 12805TIP3 OH294988 2.932 8.644 2.090 0.1684 -0.5402 -0.1988 12805TIP3 H194989 2.851 8.675 2.130 -0.5335 -0.7105 -1.4102 12805TIP3 H294990 2.991 8.719 2.092 -0.8484 0.3407 -1.3969 12806TIP3 OH294991 3.565 8.913 9.737 -0.2067 -0.1847 -0.7320 12806TIP3 H194992 3.568 8.856 9.814 -1.0010 -1.3808 -1.5522 12806TIP3 H294993 3.490 8.881 9.686 0.5916 0.2731 -2.2495 12807TIP3 OH294994 7.323 2.387 12.395 0.3067 -0.0844 -0.2071 12807TIP3 H194995 7.326 2.369 12.489 -4.7566 -0.4849 0.1576 12807TIP3 H294996 7.330 2.301 12.354 -0.0751 -0.2054 -0.0184 12808TIP3 OH294997 1.761 1.954 8.924 0.3301 0.4142 -0.0191 12808TIP3 H194998 1.768 1.989 8.835 -0.8862 -0.2133 -0.3774 12808TIP3 H294999 1.747 1.860 8.911 1.8845 0.0177 0.8884 12809TIP3 OH295000 1.379 10.872 10.521 0.3512 -0.4260 0.0460 12809TIP3 H195001 1.390 10.876 10.426 -1.0593 -0.6891 -0.1476 12809TIP3 H295002 1.447 10.930 10.555 0.8977 -0.3532 -1.1181 12810TIP3 OH295003 4.251 4.602 9.487 0.3164 -0.5068 0.4783 12810TIP3 H195004 4.311 4.552 9.432 -1.6160 -0.6328 -1.6644 12810TIP3 H295005 4.240 4.549 9.566 -0.2644 -2.6102 -0.9574 12811TIP3 OH295006 5.351 5.373 10.788 0.1220 -0.3844 0.2911 12811TIP3 H195007 5.398 5.334 10.862 0.6483 0.5749 0.4815 12811TIP3 H295008 5.340 5.465 10.812 -0.1409 -0.1669 -0.6097 12812TIP3 OH295009 2.716 7.698 3.055 -0.0843 -0.0427 0.8668 12812TIP3 H195010 2.649 7.763 3.036 0.2868 0.1849 0.3298 12812TIP3 H295011 2.786 7.747 3.099 1.1807 0.3975 -1.4959 12813TIP3 OH295012 7.904 3.466 2.383 0.0237 -0.2711 0.4543 12813TIP3 H195013 7.823 3.467 2.434 0.4430 -1.0599 1.1710 12813TIP3 H295014 7.876 3.448 2.293 -0.5641 -1.0918 0.7852 12814TIP3 OH295015 4.277 6.103 4.114 0.5226 -0.5816 -0.2411 12814TIP3 H195016 4.353 6.146 4.076 0.7280 -0.0707 0.7212 12814TIP3 H295017 4.243 6.165 4.178 -0.2494 -1.1228 -0.1004 12815TIP3 OH295018 2.989 6.296 10.247 0.0658 -0.4931 0.4443 12815TIP3 H195019 2.963 6.231 10.181 -0.8268 0.2312 0.0752 12815TIP3 H295020 3.081 6.274 10.266 0.0005 -1.4046 -0.2108 12816TIP3 OH295021 1.729 6.924 9.496 -0.4073 0.6691 -0.2013 12816TIP3 H195022 1.661 6.930 9.564 1.3350 0.6727 1.6211 12816TIP3 H295023 1.771 7.010 9.497 1.0982 -0.0447 0.3192 12817TIP3 OH295024 10.021 4.633 1.200 -0.2574 0.0348 0.0810 12817TIP3 H195025 9.970 4.713 1.205 0.3979 0.6495 -1.8701 12817TIP3 H295026 10.108 4.662 1.173 0.5564 -1.1787 1.2423 12818TIP3 OH295027 1.864 9.005 0.266 -0.1359 -0.2974 0.0743 12818TIP3 H195028 1.919 9.059 0.210 -0.7357 -0.4271 -0.6632 12818TIP3 H295029 1.818 9.068 0.322 0.7359 -0.1887 0.6905 12819TIP3 OH295030 7.445 9.671 3.276 -0.5797 0.9161 -0.0008 12819TIP3 H195031 7.407 9.687 3.190 -1.7322 2.5480 0.7564 12819TIP3 H295032 7.484 9.755 3.301 1.4791 -0.0687 0.2750 12820TIP3 OH295033 6.060 4.359 1.712 -0.2668 0.2706 0.0514 12820TIP3 H195034 5.971 4.335 1.738 -0.3577 0.6130 0.0536 12820TIP3 H295035 6.073 4.447 1.748 -0.8288 1.2848 -2.0592 12821TIP3 OH295036 2.196 7.123 9.562 -0.2828 0.0841 -0.8502 12821TIP3 H195037 2.174 7.042 9.516 -3.3552 0.7391 -0.7633 12821TIP3 H295038 2.181 7.104 9.654 1.2385 0.1357 -0.5676 12822TIP3 OH295039 5.503 5.430 8.875 -0.5504 -0.2907 0.1797 12822TIP3 H195040 5.550 5.488 8.935 -1.7599 0.5641 0.3462 12822TIP3 H295041 5.560 5.422 8.799 0.1123 0.2578 0.6127 12823TIP3 OH295042 5.260 8.389 3.747 -0.0641 -0.3355 -0.0955 12823TIP3 H195043 5.323 8.317 3.753 -0.8508 -0.9600 1.1682 12823TIP3 H295044 5.313 8.466 3.725 0.9384 -1.0980 -0.3928 12824TIP3 OH295045 10.960 9.631 10.811 0.5448 -0.1335 -0.1771 12824TIP3 H195046 10.972 9.536 10.816 1.0249 -0.0725 -0.1548 12824TIP3 H295047 11.027 9.667 10.869 0.0603 0.2050 0.1857 12825TIP3 OH295048 6.078 4.169 2.880 0.1693 -0.1756 1.1731 12825TIP3 H195049 5.984 4.173 2.866 0.0195 -1.0393 1.8682 12825TIP3 H295050 6.109 4.258 2.861 -0.6517 -0.0989 0.0992 12826TIP3 OH295051 10.865 11.595 11.394 -0.3461 -0.5933 0.1335 12826TIP3 H195052 10.857 11.684 11.362 -1.8117 -1.2124 -1.4149 12826TIP3 H295053 10.953 11.589 11.430 1.6858 0.1860 -4.0421 12827TIP3 OH295054 2.966 11.598 12.005 -0.0575 0.2799 0.2453 12827TIP3 H195055 2.872 11.581 12.004 -0.0230 0.0651 0.4788 12827TIP3 H295056 2.976 11.682 11.961 -0.5387 1.2280 1.9041 12828TIP3 OH295057 9.961 2.774 10.100 0.2304 0.1843 0.0236 12828TIP3 H195058 9.909 2.729 10.033 -0.1977 -0.0976 0.5356 12828TIP3 H295059 10.051 2.747 10.083 -0.1623 -2.1483 1.2606 12829TIP3 OH295060 6.004 11.591 4.360 -0.6781 -0.5863 -0.1706 12829TIP3 H195061 5.978 11.637 4.441 1.1967 -0.0377 0.1692 12829TIP3 H295062 5.990 11.499 4.380 -2.0688 -0.3476 0.0698 12830TIP3 OH295063 3.522 7.338 2.912 0.1896 0.0322 -0.2003 12830TIP3 H195064 3.442 7.362 2.866 0.7747 0.7408 -0.8700 12830TIP3 H295065 3.492 7.303 2.996 -0.8672 -0.7494 -0.8797 12831TIP3 OH295066 2.670 7.398 0.684 -0.4496 -0.3000 -0.2495 12831TIP3 H195067 2.703 7.330 0.626 -1.1273 -1.5707 0.8244 12831TIP3 H295068 2.745 7.457 0.696 -0.0409 -0.4847 -1.6722 12832TIP3 OH295069 5.938 11.526 4.864 0.4990 0.2229 -0.0613 12832TIP3 H195070 5.879 11.506 4.937 0.3695 -0.3507 -0.3156 12832TIP3 H295071 6.007 11.460 4.871 -0.6621 -1.2418 -1.7307 12833TIP3 OH295072 11.613 4.545 1.768 -0.4341 -0.2539 0.3405 12833TIP3 H195073 11.640 4.455 1.752 0.3394 -0.2393 1.4857 12833TIP3 H295074 11.695 4.595 1.768 -0.8095 0.3773 0.2235 12834TIP3 OH295075 4.951 10.905 8.169 0.6182 0.1082 -0.1342 12834TIP3 H195076 4.886 10.909 8.098 -2.6074 -0.1196 2.5460 12834TIP3 H295077 4.966 10.996 8.193 0.4187 0.1169 -0.0415 12835TIP3 OH295078 7.952 7.544 4.508 -0.2561 -0.1093 -0.8334 12835TIP3 H195079 7.971 7.450 4.509 1.0359 0.1278 0.3836 12835TIP3 H295080 7.868 7.552 4.552 0.1908 -0.6061 0.1323 12836TIP3 OH295081 11.595 4.934 3.717 -0.2404 -0.3151 0.3125 12836TIP3 H195082 11.516 4.925 3.663 0.4021 -0.5844 -0.6136 12836TIP3 H295083 11.598 5.027 3.738 -1.7864 -0.5757 1.9351 12837TIP3 OH295084 8.267 9.021 12.491 -0.7322 0.2218 -0.0163 12837TIP3 H195085 8.274 9.115 12.474 -1.8007 -0.0630 -2.5047 12837TIP3 H295086 8.357 8.988 12.482 -0.5311 0.8369 -0.3277 12838TIP3 OH295087 8.255 8.280 2.476 -0.3292 0.8426 -0.9040 12838TIP3 H195088 8.343 8.291 2.440 -0.0808 1.5364 -0.1303 12838TIP3 H295089 8.200 8.339 2.424 -0.3291 0.4836 -1.3211 12839TIP3 OH295090 8.214 6.478 11.058 0.2469 -0.2448 0.5409 12839TIP3 H195091 8.229 6.437 11.143 0.9887 1.4776 1.3026 12839TIP3 H295092 8.124 6.455 11.035 0.9408 -3.1034 0.3839 12840TIP3 OH295093 1.275 6.207 4.012 0.1709 -0.1329 0.2693 12840TIP3 H195094 1.241 6.157 4.087 1.0961 0.4533 1.1020 12840TIP3 H295095 1.336 6.270 4.051 2.4016 -1.2915 -1.1646 12841TIP3 OH295096 1.329 10.419 2.425 0.1152 0.1088 0.3130 12841TIP3 H195097 1.375 10.484 2.372 1.3045 0.8744 2.1846 12841TIP3 H295098 1.307 10.465 2.506 -3.7525 -0.2943 -0.2979 12842TIP3 OH295099 2.637 6.311 0.605 -0.0651 0.3157 -0.0068 12842TIP3 H195100 2.723 6.271 0.597 -1.0965 -1.9395 -0.5565 12842TIP3 H295101 2.594 6.292 0.521 -1.3837 0.6518 0.5753 12843TIP3 OH295102 6.021 8.830 9.711 0.1853 -0.1288 0.1163 12843TIP3 H195103 5.946 8.886 9.727 0.7754 0.5219 0.6800 12843TIP3 H295104 6.085 8.856 9.777 1.1594 -0.2040 -0.7703 12844TIP3 OH295105 6.894 9.468 0.879 0.0388 0.5310 0.3410 12844TIP3 H195106 6.981 9.435 0.858 -0.0841 -1.5630 2.6389 12844TIP3 H295107 6.834 9.416 0.826 0.0889 0.0919 0.7019 12845TIP3 OH295108 9.150 4.631 0.746 -0.9735 -1.0103 -0.7352 12845TIP3 H195109 9.228 4.680 0.721 -0.8149 -1.4522 -1.1357 12845TIP3 H295110 9.113 4.601 0.663 -0.8398 -1.8993 -0.4946 12846TIP3 OH295111 3.218 6.309 12.218 0.3029 0.1003 -0.0101 12846TIP3 H195112 3.265 6.230 12.194 -0.3235 -0.2906 0.0222 12846TIP3 H295113 3.135 6.304 12.170 0.5532 1.0980 -0.5906 12847TIP3 OH295114 5.304 7.607 0.315 -0.0501 0.3794 -0.0966 12847TIP3 H195115 5.327 7.531 0.368 -0.0524 0.6417 0.2813 12847TIP3 H295116 5.287 7.571 0.228 1.9407 0.1978 -0.4526 12848TIP3 OH295117 4.811 1.024 3.439 0.0551 -0.2566 -0.2557 12848TIP3 H195118 4.783 0.947 3.488 0.2789 -0.8326 -1.0030 12848TIP3 H295119 4.864 0.989 3.368 -1.1194 0.4569 -1.5349 12849TIP3 OH295120 6.601 0.437 2.206 0.0130 0.0432 -0.1981 12849TIP3 H195121 6.534 0.445 2.138 0.1246 2.7006 -0.1120 12849TIP3 H295122 6.553 0.449 2.288 0.2002 -0.8730 0.0479 12850TIP3 OH295123 2.348 8.827 9.032 -0.0103 0.5727 0.4885 12850TIP3 H195124 2.257 8.828 9.061 -0.1452 2.8135 0.1909 12850TIP3 H295125 2.369 8.919 9.018 2.0720 0.0396 -0.2094 12851TIP3 OH295126 2.314 9.233 2.817 -0.2380 0.3532 -0.2662 12851TIP3 H195127 2.386 9.227 2.879 -0.5964 2.6240 0.4824 12851TIP3 H295128 2.238 9.200 2.864 -0.2580 0.8624 0.0670 12852TIP3 OH295129 8.117 3.158 0.927 0.1773 0.3506 -0.2983 12852TIP3 H195130 8.138 3.065 0.912 -0.0805 0.2175 0.1564 12852TIP3 H295131 8.030 3.169 0.889 -0.6297 -0.0719 1.3413 12853TIP3 OH295132 11.123 2.181 10.660 -0.0956 0.3770 0.4787 12853TIP3 H195133 11.067 2.225 10.724 1.2721 0.0694 1.9697 12853TIP3 H295134 11.111 2.088 10.679 -3.3229 -0.1498 -2.9385 12854TIP3 OH295135 11.524 4.796 2.418 -0.4706 -0.9441 -0.7737 12854TIP3 H195136 11.480 4.722 2.375 -0.8876 -0.4018 -1.3064 12854TIP3 H295137 11.466 4.871 2.402 0.2630 -0.3667 -0.8160 12855TIP3 OH295138 5.338 5.611 0.334 0.6837 0.3491 -0.2123 12855TIP3 H195139 5.424 5.650 0.318 1.4009 -1.4837 -1.0429 12855TIP3 H295140 5.356 5.536 0.390 -0.2527 -0.4960 -1.0108 12856TIP3 OH295141 6.233 1.288 2.970 -0.2478 -0.3639 -0.4826 12856TIP3 H195142 6.318 1.245 2.969 -0.6014 -1.0795 -2.3098 12856TIP3 H295143 6.244 1.366 2.915 -0.8309 -0.6036 -0.9549 12857TIP3 OH295144 7.226 0.882 9.997 -0.2074 0.0556 -0.0929 12857TIP3 H195145 7.148 0.851 10.044 -0.6497 0.5105 -0.5149 12857TIP3 H295146 7.227 0.829 9.917 1.5579 -2.0183 1.1775 12858TIP3 OH295147 10.274 11.095 3.126 0.0237 -0.0752 0.0719 12858TIP3 H195148 10.312 11.182 3.132 0.4543 -0.2186 -0.4520 12858TIP3 H295149 10.207 11.103 3.058 -0.9588 0.1969 1.0489 12859TIP3 OH295150 0.847 0.276 3.383 -0.7874 -0.0674 0.3186 12859TIP3 H195151 0.760 0.251 3.413 -0.3308 -1.2002 0.7311 12859TIP3 H295152 0.852 0.243 3.293 -0.6834 -0.2284 0.3847 12860TIP3 OH295153 10.666 3.060 12.301 -0.5079 -0.1670 0.6413 12860TIP3 H195154 10.695 3.122 12.368 -1.4023 2.1714 -0.9977 12860TIP3 H295155 10.737 3.059 12.237 -1.0204 0.1252 0.0583 12861TIP3 OH295156 2.866 10.721 12.565 -0.0849 -0.4351 -0.2576 12861TIP3 H195157 2.820 10.645 12.531 0.0629 -0.8222 0.3766 12861TIP3 H295158 2.845 10.792 12.505 -0.4197 -0.9228 -0.7216 12862TIP3 OH295159 10.751 11.013 12.943 -0.2182 0.0065 0.4850 12862TIP3 H195160 10.782 11.099 12.915 -1.1712 0.1424 -0.2204 12862TIP3 H295161 10.735 10.965 12.862 1.0599 -1.1407 0.8747 12863TIP3 OH295162 10.231 7.266 12.450 0.0736 -0.7804 -0.3951 12863TIP3 H195163 10.157 7.296 12.502 -1.0941 -0.5727 -2.0821 12863TIP3 H295164 10.191 7.218 12.377 1.7027 -2.8064 -0.0721 12864TIP3 OH295165 10.896 7.301 12.634 0.3353 0.2172 -0.3512 12864TIP3 H195166 10.819 7.277 12.685 -0.6565 2.1383 -0.8147 12864TIP3 H295167 10.945 7.359 12.692 0.8899 -0.1563 -0.4440 12865TIP3 OH295168 10.931 8.305 9.447 -0.4378 0.2902 0.2347 12865TIP3 H195169 10.871 8.348 9.507 -1.1156 -0.4587 0.1214 12865TIP3 H295170 10.935 8.214 9.479 -0.3900 0.0165 -0.5225 12866TIP3 OH295171 5.315 8.297 3.126 -0.2298 0.6437 0.0966 12866TIP3 H195172 5.279 8.286 3.038 0.1474 1.1311 -0.1166 12866TIP3 H295173 5.386 8.233 3.130 0.6045 1.5119 -0.4187 12867TIP3 OH295174 0.102 7.973 11.213 0.1093 -0.4947 -0.1097 12867TIP3 H195175 0.170 8.009 11.156 1.5127 0.8009 2.2103 12867TIP3 H295176 0.112 7.878 11.206 1.5031 -0.3355 -0.5606 12868TIP3 OH295177 7.028 5.655 12.322 -0.5593 0.6254 0.5335 12868TIP3 H195178 7.095 5.647 12.254 -1.7882 0.3387 -0.6823 12868TIP3 H295179 7.073 5.697 12.395 1.1355 -0.2212 0.0351 12869TIP3 OH295180 6.297 10.702 11.455 0.2786 -0.4013 0.2349 12869TIP3 H195181 6.346 10.678 11.534 -2.7029 -0.4754 2.2243 12869TIP3 H295182 6.262 10.618 11.423 -1.5663 -0.0109 1.0912 12870TIP3 OH295183 1.697 7.470 12.562 -0.1317 -0.6724 0.0452 12870TIP3 H195184 1.789 7.489 12.580 -0.1045 -0.9860 0.2505 12870TIP3 H295185 1.665 7.432 12.644 -0.4080 -0.6949 -0.0744 12871TIP3 OH295186 2.469 7.653 1.305 -0.2720 -0.3173 0.1615 12871TIP3 H195187 2.461 7.735 1.258 -0.5308 0.3241 1.2775 12871TIP3 H295188 2.551 7.660 1.353 -0.7872 -0.2552 1.0677 12872TIP3 OH295189 8.538 11.166 10.178 -0.4290 0.1634 0.2776 12872TIP3 H195190 8.593 11.135 10.106 -1.2158 0.0437 -0.2880 12872TIP3 H295191 8.566 11.114 10.253 -1.5213 -1.8103 -0.5889 12873TIP3 OH295192 7.170 10.056 8.620 0.4492 0.7379 -0.0930 12873TIP3 H195193 7.194 10.105 8.541 1.9858 2.6485 1.4477 12873TIP3 H295194 7.235 10.081 8.685 -1.0077 -0.4062 1.9377 12874TIP3 OH295195 9.731 5.787 12.644 -0.2640 0.6160 -0.3514 12874TIP3 H195196 9.638 5.765 12.639 -0.3499 0.9475 -0.2138 12874TIP3 H295197 9.752 5.825 12.559 -0.3016 0.7213 -0.3140 12875TIP3 OH295198 6.380 5.593 2.163 -0.4256 0.1834 -0.3587 12875TIP3 H195199 6.334 5.661 2.212 -0.8669 -0.8278 0.6664 12875TIP3 H295200 6.311 5.545 2.118 -0.2729 -0.5215 0.1361 12876TIP3 OH295201 10.467 4.709 9.977 -0.7641 -0.4695 0.3444 12876TIP3 H195202 10.474 4.776 10.045 -2.4655 -1.4081 1.5277 12876TIP3 H295203 10.556 4.674 9.968 0.7229 3.2801 -1.8811 12877TIP3 OH295204 10.954 11.137 8.454 -0.6998 0.0254 -0.4181 12877TIP3 H195205 10.860 11.119 8.450 -0.6183 -0.1153 -2.2567 12877TIP3 H295206 10.966 11.214 8.399 -0.0105 1.4403 1.5896 12878TIP3 OH295207 0.877 2.228 1.470 -0.2687 0.1502 0.7530 12878TIP3 H195208 0.857 2.317 1.498 -0.1530 0.4398 -0.0597 12878TIP3 H295209 0.930 2.239 1.391 2.2296 -0.5790 2.1988 12879TIP3 OH295210 8.213 11.790 0.763 -0.7517 -0.2508 0.5260 12879TIP3 H195211 8.254 11.877 0.758 -2.8618 0.8047 0.6431 12879TIP3 H295212 8.215 11.768 0.856 -1.3160 0.2426 0.6584 12880TIP3 OH295213 5.884 9.246 3.242 -0.7530 0.0652 -0.5907 12880TIP3 H195214 5.843 9.194 3.312 -1.0739 -0.2238 -0.9915 12880TIP3 H295215 5.966 9.278 3.281 0.7237 -2.7628 -1.0827 12881TIP3 OH295216 11.291 11.868 3.508 -0.0578 0.6895 -0.0951 12881TIP3 H195217 11.250 11.811 3.444 -0.2900 -1.5115 1.8831 12881TIP3 H295218 11.354 11.812 3.554 -0.5690 1.8607 2.1996 12882TIP3 OH295219 11.812 0.503 10.905 -0.1904 -0.0658 0.5269 12882TIP3 H195220 11.791 0.419 10.947 -0.5294 -1.5157 -2.2763 12882TIP3 H295221 11.745 0.563 10.936 -2.9696 -2.1482 -0.9378 12883TIP3 OH295222 4.713 8.528 0.737 0.2148 -0.1569 0.8286 12883TIP3 H195223 4.754 8.465 0.678 -1.7326 0.3395 -1.1804 12883TIP3 H295224 4.666 8.474 0.801 0.1659 -0.7347 0.3127 12884TIP3 OH295225 10.938 0.981 9.202 0.5399 0.1472 0.2699 12884TIP3 H195226 11.006 0.933 9.249 0.0102 -0.2492 0.6469 12884TIP3 H295227 10.985 1.050 9.155 1.1249 0.2629 1.0145 12885TIP3 OH295228 8.653 1.465 1.059 0.4831 0.4438 0.8052 12885TIP3 H195229 8.569 1.499 1.091 0.2678 -0.0985 0.8226 12885TIP3 H295230 8.692 1.422 1.135 0.2730 -0.2676 0.5117 12886TIP3 OH295231 10.041 6.266 1.799 -0.1093 0.2893 -0.4410 12886TIP3 H195232 10.015 6.247 1.708 -0.1875 2.2299 -0.8630 12886TIP3 H295233 10.135 6.251 1.800 -0.2362 -0.5677 -0.6053 12887TIP3 OH295234 8.281 9.738 10.017 0.4140 -0.0356 0.4240 12887TIP3 H195235 8.304 9.690 10.097 0.2103 0.3880 0.7394 12887TIP3 H295236 8.192 9.710 9.997 0.6546 -0.5544 0.0310 12888TIP3 OH295237 7.100 9.453 4.266 -0.0851 0.8712 -0.1897 12888TIP3 H195238 7.024 9.491 4.223 -0.4488 1.2142 0.7189 12888TIP3 H295239 7.116 9.511 4.341 -0.1911 -0.3114 0.7930 12889TIP3 OH295240 2.015 3.884 8.496 -0.2718 -1.1692 -0.4397 12889TIP3 H195241 2.038 3.897 8.588 -0.3202 -0.7688 -0.4847 12889TIP3 H295242 1.934 3.833 8.498 0.3264 -2.1494 -0.2723 12890TIP3 OH295243 7.988 2.206 0.348 0.0900 0.1414 0.4307 12890TIP3 H195244 7.910 2.257 0.328 0.2599 -0.4696 -2.0774 12890TIP3 H295245 8.061 2.258 0.315 0.2719 -1.5534 -2.0652 12891TIP3 OH295246 8.624 1.089 12.054 -0.4042 -0.3626 -0.2849 12891TIP3 H195247 8.566 1.053 12.121 0.2249 -0.2018 0.3532 12891TIP3 H295248 8.584 1.173 12.031 1.2385 1.3468 2.5205 12892TIP3 OH295249 -0.012 4.641 2.518 0.5899 -0.0052 -0.4614 12892TIP3 H195250 0.080 4.618 2.506 0.3151 -1.5550 0.1012 12892TIP3 H295251 -0.047 4.573 2.575 -1.2880 -0.3699 -1.9084 12893TIP3 OH295252 2.139 3.265 9.459 -0.0497 0.4909 -0.2580 12893TIP3 H195253 2.201 3.198 9.428 -2.6477 -0.9369 -2.9555 12893TIP3 H295254 2.141 3.332 9.390 -2.7781 -0.5528 -1.4767 12894TIP3 OH295255 5.527 3.246 11.075 -0.7140 -0.2696 0.2405 12894TIP3 H195256 5.582 3.264 11.151 -0.0662 0.8204 -0.4554 12894TIP3 H295257 5.441 3.227 11.112 -0.0196 -1.4781 1.3143 12895TIP3 OH295258 9.648 11.900 2.838 0.3766 0.1404 0.8173 12895TIP3 H195259 9.658 11.910 2.932 -0.0862 1.0683 0.7875 12895TIP3 H295260 9.581 11.833 2.827 1.8398 -1.4179 1.1011 12896TIP3 OH295261 0.175 8.597 12.489 0.2891 -0.5830 0.1473 12896TIP3 H195262 0.094 8.561 12.452 0.9015 0.3131 -2.2402 12896TIP3 H295263 0.245 8.551 12.443 1.1088 0.5401 0.2371 12897TIP3 OH295264 3.953 4.803 3.687 -0.0822 0.2801 0.1814 12897TIP3 H195265 3.869 4.778 3.725 -0.2344 -2.0080 -1.4433 12897TIP3 H295266 3.940 4.797 3.592 1.9220 -0.2794 -0.1205 12898TIP3 OH295267 11.871 3.029 9.596 -0.0894 -0.1189 0.2548 12898TIP3 H195268 11.812 3.104 9.593 1.8187 1.4312 -1.1680 12898TIP3 H295269 11.872 2.996 9.506 0.1433 -1.0215 0.5727 12899TIP3 OH295270 6.396 10.646 11.685 0.2369 0.4845 -0.4975 12899TIP3 H195271 6.406 10.717 11.749 1.8776 2.0753 -2.3755 12899TIP3 H295272 6.346 10.579 11.731 -0.4391 2.3972 1.7439 12900TIP3 OH295273 6.055 7.092 4.233 -0.1825 -0.3887 -0.6514 12900TIP3 H195274 6.074 7.116 4.143 2.3797 1.3648 0.2427 12900TIP3 H295275 6.071 7.172 4.283 0.6979 -1.8726 1.5903 12901TIP3 OH295276 5.198 4.567 0.556 -0.7201 -0.4213 -0.3403 12901TIP3 H195277 5.219 4.651 0.516 -0.2267 -0.3251 0.0966 12901TIP3 H295278 5.164 4.590 0.643 -3.8104 -0.5147 -1.4172 12902TIP3 OH295279 1.852 4.368 3.286 0.2671 0.0179 0.3206 12902TIP3 H195280 1.878 4.458 3.268 0.9692 -0.1993 0.2332 12902TIP3 H295281 1.760 4.364 3.259 -0.1857 1.0638 1.5833 12903TIP3 OH295282 3.115 1.390 0.029 0.6884 0.1178 -0.0211 12903TIP3 H195283 3.203 1.410 0.060 1.0861 -4.0982 2.3352 12903TIP3 H295284 3.128 1.341 -0.052 0.9606 -3.1824 1.8444 12904TIP3 OH295285 0.812 7.709 1.331 -0.3354 -0.2522 0.2368 12904TIP3 H195286 0.734 7.723 1.385 0.2389 -0.4522 1.1427 12904TIP3 H295287 0.883 7.698 1.394 0.2037 -1.4503 -0.5518 12905TIP3 OH295288 4.903 11.826 11.562 -0.3827 0.1352 0.4942 12905TIP3 H195289 4.986 11.870 11.542 -0.1449 -0.7479 -0.5548 12905TIP3 H295290 4.880 11.858 11.649 0.1217 1.7893 0.0536 12906TIP3 OH295291 7.484 11.529 0.539 -0.3718 0.0891 -0.0004 12906TIP3 H195292 7.476 11.448 0.489 0.2980 -0.6165 0.9912 12906TIP3 H295293 7.437 11.512 0.620 0.2472 0.4802 0.4553 12907TIP3 OH295294 8.334 6.815 9.946 0.0397 0.1411 -0.3539 12907TIP3 H195295 8.246 6.841 9.975 -0.0678 -1.5952 1.0331 12907TIP3 H295296 8.321 6.729 9.906 1.1690 -0.3754 0.3508 12908TIP3 OH295297 10.505 8.833 9.678 0.2615 0.1375 0.3824 12908TIP3 H195298 10.451 8.760 9.708 -0.1903 0.6365 0.8080 12908TIP3 H295299 10.595 8.804 9.692 0.1432 -0.9576 -0.9327 12909TIP3 OH295300 6.545 10.617 10.053 0.3505 0.1051 -0.1289 12909TIP3 H195301 6.454 10.647 10.058 0.0939 0.1409 -3.2184 12909TIP3 H295302 6.540 10.524 10.073 -0.1874 0.2816 0.6383 12910TIP3 OH295303 3.848 10.391 11.971 -0.0696 -0.3896 0.4512 12910TIP3 H195304 3.885 10.427 11.891 -0.2471 -2.0468 -0.4219 12910TIP3 H295305 3.905 10.317 11.993 -1.9304 -2.0682 -0.0865 12911TIP3 OH295306 7.774 9.868 4.811 -0.0843 -0.7027 0.0046 12911TIP3 H195307 7.856 9.819 4.820 -0.3414 -1.0886 0.3022 12911TIP3 H295308 7.800 9.959 4.805 0.3834 -0.8457 -0.1641 12912TIP3 OH295309 8.510 10.551 0.656 0.2910 0.0824 -0.2682 12912TIP3 H195310 8.513 10.628 0.599 -1.6499 0.0619 -0.4714 12912TIP3 H295311 8.572 10.490 0.617 0.8080 0.9956 -0.9234 12913TIP3 OH295312 6.457 10.035 3.507 0.3190 -0.4843 0.0951 12913TIP3 H195313 6.388 9.970 3.492 1.3887 -1.6878 0.1936 12913TIP3 H295314 6.416 10.103 3.560 0.0582 -2.9084 3.2925 12914TIP3 OH295315 7.281 3.049 2.469 0.0344 0.0524 -0.2589 12914TIP3 H195316 7.244 3.066 2.383 -2.0361 1.9483 0.8965 12914TIP3 H295317 7.279 2.954 2.479 -1.7924 -0.0759 -1.4639 12915TIP3 OH295318 6.591 9.596 11.875 0.0891 -0.3827 -0.3063 12915TIP3 H195319 6.554 9.682 11.860 -1.1661 -0.6932 0.8487 12915TIP3 H295320 6.659 9.587 11.808 -0.7690 0.8883 -1.3909 12916TIP3 OH295321 11.764 4.367 10.155 0.6719 -0.7123 0.4004 12916TIP3 H195322 11.692 4.424 10.130 1.0543 -0.6149 -0.5577 12916TIP3 H295323 11.793 4.399 10.240 0.6745 0.3396 0.0173 12917TIP3 OH295324 2.434 5.231 3.697 -0.0481 -0.7849 0.0851 12917TIP3 H195325 2.491 5.173 3.747 0.7177 0.4592 0.7043 12917TIP3 H295326 2.460 5.217 3.606 -1.9794 -3.6384 -0.1667 12918TIP3 OH295327 7.591 6.112 10.465 0.3536 -0.2215 -0.2017 12918TIP3 H195328 7.615 6.064 10.385 1.6951 -2.0397 1.1965 12918TIP3 H295329 7.520 6.060 10.503 0.0239 0.3878 0.0226 12919TIP3 OH295330 9.940 6.967 9.110 -0.3764 0.3479 -0.4050 12919TIP3 H195331 9.866 7.021 9.135 0.1330 1.1444 -0.5918 12919TIP3 H295332 9.909 6.877 9.120 -0.9511 0.6562 0.7728 12920TIP3 OH295333 4.008 10.508 11.781 0.2356 -0.0733 -0.2100 12920TIP3 H195334 4.023 10.548 11.696 -1.2859 -0.4168 -0.6817 12920TIP3 H295335 4.094 10.477 11.810 0.7599 0.0196 -1.6258 12921TIP3 OH295336 0.526 3.140 1.547 0.3263 -0.3515 -0.0093 12921TIP3 H195337 0.489 3.061 1.586 -1.4515 0.5320 0.1589 12921TIP3 H295338 0.552 3.193 1.623 -1.6921 0.6925 -0.0023 12922TIP3 OH295339 9.464 3.474 10.963 -0.1241 0.0151 0.5240 12922TIP3 H195340 9.430 3.386 10.982 -1.4656 0.6513 1.2232 12922TIP3 H295341 9.388 3.532 10.974 0.5562 1.1844 -0.6601 12923TIP3 OH295342 9.473 4.960 2.708 -0.5536 -0.2421 -0.3132 12923TIP3 H195343 9.425 5.012 2.644 -1.3967 1.3081 1.4798 12923TIP3 H295344 9.531 4.905 2.656 -0.0411 2.0796 -2.3671 12924TIP3 OH295345 6.307 6.006 3.371 0.2468 0.4452 -0.2155 12924TIP3 H195346 6.271 5.966 3.451 1.2600 0.9031 0.4989 12924TIP3 H295347 6.373 5.943 3.341 -0.0974 0.2989 -0.6753 12925TIP3 OH295348 9.506 6.507 12.469 0.0392 -0.1868 0.0302 12925TIP3 H195349 9.428 6.494 12.416 0.7765 -3.8164 -0.4350 12925TIP3 H295350 9.553 6.424 12.463 2.3165 0.7205 2.9361 12926TIP3 OH295351 7.470 8.365 12.370 0.4722 -0.1349 0.6837 12926TIP3 H195352 7.482 8.433 12.437 -1.0624 -0.6257 1.5141 12926TIP3 H295353 7.380 8.379 12.339 0.2485 -1.5798 0.6377 12927TIP3 OH295354 0.782 7.778 9.645 -0.3106 0.1947 -0.0659 12927TIP3 H195355 0.851 7.842 9.628 0.7945 -0.3269 2.0505 12927TIP3 H295356 0.769 7.733 9.562 -0.0001 2.0517 -1.1957 12928TIP3 OH295357 11.149 7.366 4.518 0.5583 -0.5077 -0.6211 12928TIP3 H195358 11.235 7.384 4.556 -0.0563 1.4596 -0.0077 12928TIP3 H295359 11.119 7.287 4.562 2.3434 -1.6803 -1.4027 12929TIP3 OH295360 0.087 0.404 4.088 0.4385 0.8454 -0.0091 12929TIP3 H195361 0.177 0.391 4.058 -0.2348 1.4979 -2.5072 12929TIP3 H295362 0.032 0.376 4.015 -1.4858 -0.6260 1.8669 12930TIP3 OH295363 7.136 5.868 12.416 0.1848 -0.1062 0.6647 12930TIP3 H195364 7.218 5.864 12.367 -0.7279 -0.2883 -0.8911 12930TIP3 H295365 7.131 5.959 12.447 0.0939 0.4326 -0.8393 12931TIP3 OH295366 3.962 3.230 1.438 0.2054 0.1843 0.0559 12931TIP3 H195367 3.932 3.209 1.349 -1.4268 3.2246 -0.2367 12931TIP3 H295368 3.951 3.148 1.486 -1.6059 -0.8182 -1.8671 12932TIP3 OH295369 1.993 7.383 3.979 0.6073 0.1013 -0.5882 12932TIP3 H195370 1.976 7.401 3.886 -0.0942 3.7021 0.0967 12932TIP3 H295371 1.910 7.351 4.012 0.7048 -0.6810 -1.0807 12933TIP3 OH295372 1.574 6.669 12.932 -0.1072 0.5883 -0.3309 12933TIP3 H195373 1.490 6.699 12.896 0.5179 0.6200 -1.8082 12933TIP3 H295374 1.634 6.741 12.914 0.6128 -0.1157 -0.7408 12934TIP3 OH295375 4.849 8.741 11.277 0.0372 0.2762 0.2834 12934TIP3 H195376 4.792 8.678 11.320 -0.6270 0.4985 -0.2651 12934TIP3 H295377 4.937 8.719 11.308 -0.1799 -0.9527 0.0551 12935TIP3 OH295378 7.588 4.815 12.193 -0.0063 -0.0471 -0.1234 12935TIP3 H195379 7.530 4.745 12.163 0.0463 -1.0702 1.9850 12935TIP3 H295380 7.529 4.887 12.216 -0.1698 0.0662 -0.8642 12936TIP3 OH295381 11.602 11.183 1.692 0.2334 0.8019 -0.5666 12936TIP3 H195382 11.611 11.277 1.702 2.1069 0.6495 -0.5210 12936TIP3 H295383 11.546 11.172 1.615 -1.6835 1.9124 0.5845 12937TIP3 OH295384 7.748 6.429 11.203 -0.7004 0.4313 -0.3860 12937TIP3 H195385 7.813 6.377 11.157 -0.6609 2.8118 -3.3542 12937TIP3 H295386 7.798 6.471 11.274 0.0881 -0.6421 -0.2762 12938TIP3 OH295387 9.969 9.171 1.730 0.0057 -0.2084 0.5693 12938TIP3 H195388 10.065 9.166 1.736 0.1779 -0.4467 -1.5499 12938TIP3 H295389 9.952 9.251 1.680 -0.8420 -0.6143 0.1862 12939TIP3 OH295390 10.564 8.850 1.301 -0.7124 -0.2449 -0.3488 12939TIP3 H195391 10.579 8.803 1.384 0.2277 -2.2023 -1.5522 12939TIP3 H295392 10.470 8.840 1.285 -1.3635 1.9645 1.4269 12940TIP3 OH295393 8.530 5.433 10.755 -0.2566 0.0656 -0.3449 12940TIP3 H195394 8.619 5.460 10.736 0.2442 -1.7337 -0.7610 12940TIP3 H295395 8.475 5.489 10.701 0.7648 -0.3607 -1.8970 12941TIP3 OH295396 7.296 11.726 0.910 0.0859 -0.7639 -0.1473 12941TIP3 H195397 7.292 11.688 0.998 0.6673 -1.7658 -0.5363 12941TIP3 H295398 7.223 11.788 0.907 -1.9396 -2.9982 0.0048 12942TIP3 OH295399 7.693 0.078 3.826 -0.2473 -0.2628 0.2834 12942TIP3 H195400 7.642 0.001 3.803 -0.6617 -0.4596 1.7205 12942TIP3 H295401 7.774 0.041 3.863 -0.3773 -0.0252 0.8187 12943TIP3 OH295402 3.390 10.274 2.209 -0.3452 -0.0974 -0.3677 12943TIP3 H195403 3.435 10.312 2.134 0.1363 -0.3549 -0.2166 12943TIP3 H295404 3.389 10.180 2.191 -0.3500 -0.1463 -0.1216 12944TIP3 OH295405 6.034 0.419 3.100 -0.1820 -0.0222 0.3515 12944TIP3 H195406 6.103 0.484 3.089 0.2925 -0.4654 0.6082 12944TIP3 H295407 5.988 0.446 3.180 1.2531 -1.0441 1.6046 12945TIP3 OH295408 11.278 1.265 2.556 0.3824 -0.2202 0.0365 12945TIP3 H195409 11.333 1.198 2.515 0.4061 -0.0595 -0.1934 12945TIP3 H295410 11.190 1.248 2.523 0.5390 0.4168 -0.7299 12946TIP3 OH295411 2.273 10.507 2.323 0.4799 0.3555 -0.6959 12946TIP3 H195412 2.206 10.516 2.256 1.0437 -0.0503 -1.3217 12946TIP3 H295413 2.295 10.597 2.346 1.6878 0.5754 -2.4939 12947TIP3 OH295414 2.140 3.753 0.047 0.1100 0.4188 0.2388 12947TIP3 H195415 2.182 3.694 0.110 0.7921 -0.1024 -0.6869 12947TIP3 H295416 2.199 3.755 -0.028 0.5730 3.0265 0.5886 12948TIP3 OH295417 8.185 7.139 10.388 0.8954 0.7778 -0.1028 12948TIP3 H195418 8.234 7.064 10.354 -1.5971 -1.7414 1.4588 12948TIP3 H295419 8.224 7.156 10.474 0.2445 -0.0118 0.3559 12949TIP3 OH295420 3.083 5.361 1.727 0.3517 -0.3746 -0.5621 12949TIP3 H195421 3.002 5.390 1.685 2.0327 2.1882 -2.3777 12949TIP3 H295422 3.070 5.382 1.819 -0.9147 0.3593 -0.8742 12950TIP3 OH295423 11.347 9.839 2.254 0.1407 -0.6957 0.8660 12950TIP3 H195424 11.382 9.803 2.172 0.3611 1.0138 0.1732 12950TIP3 H295425 11.253 9.847 2.239 0.1539 -0.5718 0.8426 12951TIP3 OH295426 0.727 6.005 2.384 0.3042 -0.0331 0.1839 12951TIP3 H195427 0.792 5.961 2.329 -0.4503 -0.2657 -0.5327 12951TIP3 H295428 0.674 6.056 2.322 0.7545 1.3973 0.9198 12952TIP3 OH295429 8.218 3.112 10.421 -0.3375 -0.2510 0.0491 12952TIP3 H195430 8.198 3.039 10.481 -0.7078 1.2260 1.8139 12952TIP3 H295431 8.137 3.127 10.374 0.0098 -1.5530 -1.0313 12953TIP3 OH295432 7.573 0.081 11.352 -0.1518 -0.3282 0.1430 12953TIP3 H195433 7.602 0.006 11.301 -1.2732 -1.2654 0.8396 12953TIP3 H295434 7.552 0.046 11.439 2.5670 1.3645 1.6276 12954TIP3 OH295435 0.049 6.092 8.840 0.4640 0.4782 -0.5702 12954TIP3 H195436 0.047 6.076 8.746 -0.8195 0.8024 -0.6096 12954TIP3 H295437 0.075 6.008 8.878 -0.1767 0.0068 -1.1449 12955TIP3 OH295438 4.616 2.693 2.091 0.0505 -0.0624 0.4399 12955TIP3 H195439 4.612 2.782 2.056 1.4686 0.2548 1.0170 12955TIP3 H295440 4.566 2.697 2.173 -0.3656 0.0461 0.1851 12956TIP3 OH295441 9.047 0.369 10.202 -0.6331 -0.5507 0.3077 12956TIP3 H195442 9.053 0.297 10.264 -1.3168 -1.1141 -0.2779 12956TIP3 H295443 9.090 0.337 10.123 2.9449 1.1642 1.3240 12957TIP3 OH295444 8.541 2.691 8.923 -0.2985 -0.6748 -0.6201 12957TIP3 H195445 8.465 2.659 8.972 1.0780 0.0378 2.1489 12957TIP3 H295446 8.599 2.615 8.917 0.3704 -0.2859 0.6380 12958TIP3 OH295447 8.321 9.970 4.041 0.1564 -0.2907 -0.2871 12958TIP3 H195448 8.412 9.978 4.070 -0.5811 0.7984 1.9547 12958TIP3 H295449 8.302 9.876 4.049 0.5975 -0.2988 0.9559 12959TIP3 OH295450 1.864 9.468 1.412 0.2608 -0.3228 0.2336 12959TIP3 H195451 1.957 9.446 1.413 0.0542 -1.2769 -0.1448 12959TIP3 H295452 1.840 9.478 1.505 0.8438 0.4273 0.3069 12960TIP3 OH295453 7.196 8.140 1.696 -0.0654 -0.4840 0.5766 12960TIP3 H195454 7.225 8.114 1.784 0.2175 -0.4784 0.4856 12960TIP3 H295455 7.215 8.064 1.642 0.1335 -0.3412 0.4424 12961TIP3 OH295456 11.884 3.009 8.448 -0.0292 0.2643 -0.3852 12961TIP3 H195457 11.859 2.961 8.369 0.2970 0.4274 -0.5879 12961TIP3 H295458 11.825 2.975 8.515 -0.5386 0.3628 -0.7708 12962TIP3 OH295459 3.835 10.596 12.898 0.1099 0.4864 -0.3461 12962TIP3 H195460 3.899 10.532 12.868 0.1515 0.7524 -0.8330 12962TIP3 H295461 3.843 10.669 12.836 1.0975 1.6012 1.0425 12963TIP3 OH295462 10.708 7.435 0.303 -0.0203 -0.0641 -0.0941 12963TIP3 H195463 10.656 7.405 0.228 1.4768 1.1278 -1.6641 12963TIP3 H295464 10.652 7.498 0.347 -0.8627 -0.6693 -0.2698 12964TIP3 OH295465 4.325 7.694 2.028 0.0254 0.0898 0.1959 12964TIP3 H195466 4.401 7.645 1.999 0.8077 1.2621 0.2168 12964TIP3 H295467 4.359 7.781 2.052 -0.8989 -0.0939 2.4950 12965TIP3 OH295468 9.099 11.868 0.058 0.5925 0.6065 -0.6560 12965TIP3 H195469 9.163 11.867 -0.013 3.0809 0.7363 1.4711 12965TIP3 H295470 9.094 11.777 0.087 2.7899 1.1276 1.6245 12966TIP3 OH295471 3.091 6.247 3.664 -0.0508 0.2872 -0.5781 12966TIP3 H195472 3.147 6.318 3.696 1.4856 -0.8766 -0.5955 12966TIP3 H295473 3.073 6.271 3.573 1.3467 0.1665 -0.9160 12967TIP3 OH295474 1.590 10.422 12.631 0.3267 -0.1475 -0.5090 12967TIP3 H195475 1.537 10.480 12.686 -0.5795 -1.8062 0.4401 12967TIP3 H295476 1.575 10.454 12.542 -1.9794 -0.2935 -0.2363 12968TIP3 OH295477 8.925 5.247 2.803 0.1367 -0.5985 -0.0390 12968TIP3 H195478 9.014 5.217 2.819 0.6427 -0.2869 -2.0688 12968TIP3 H295479 8.909 5.313 2.871 2.0077 0.4366 -0.5392 12969TIP3 OH295480 5.493 8.354 9.035 -0.0616 0.6576 0.3411 12969TIP3 H195481 5.443 8.435 9.039 -0.7941 0.1762 2.0889 12969TIP3 H295482 5.464 8.312 8.953 -1.4404 1.0945 0.5699 12970TIP3 OH295483 9.014 11.221 10.400 0.1759 -0.3045 0.5974 12970TIP3 H195484 8.968 11.150 10.355 0.3292 -0.7893 1.1881 12970TIP3 H295485 9.103 11.219 10.364 0.5367 -1.2258 1.4788 12971TIP3 OH295486 2.981 8.111 0.018 -0.3457 -0.6738 -0.5085 12971TIP3 H195487 3.029 8.057 -0.045 -0.0447 -1.2991 0.2351 12971TIP3 H295488 2.971 8.055 0.094 -2.4359 -0.6130 -0.6973 12972TIP3 OH295489 8.065 9.740 8.721 -0.0266 1.3298 -0.3169 12972TIP3 H195490 8.138 9.687 8.689 0.8967 0.8484 2.3310 12972TIP3 H295491 8.016 9.764 8.643 2.3236 0.7013 -2.0890 12973TIP3 OH295492 2.963 7.467 5.089 -0.1816 -0.1092 -0.3728 12973TIP3 H195493 3.017 7.470 5.167 0.0044 -0.0512 -0.5023 12973TIP3 H295494 2.960 7.557 5.057 1.8099 -0.4839 -1.8191 12974TIP3 OH295495 4.173 9.268 2.992 0.4694 -0.0555 -0.3735 12974TIP3 H195496 4.202 9.359 2.992 2.4491 -0.6469 -0.4630 12974TIP3 H295497 4.205 9.232 2.909 -2.0868 -0.3614 -1.3443 12975TIP3 OH295498 10.655 3.941 3.781 -0.7037 -0.3628 -0.1175 12975TIP3 H195499 10.730 3.999 3.791 1.2865 -2.9191 0.9470 12975TIP3 H295500 10.638 3.940 3.686 1.5139 -0.7515 -0.5660 12976TIP3 OH295501 10.566 6.830 1.595 -0.8069 -0.2604 -0.1393 12976TIP3 H195502 10.491 6.888 1.583 -0.7393 -0.3278 -0.9737 12976TIP3 H295503 10.605 6.824 1.508 1.2032 1.1796 0.5819 12977TIP3 OH295504 5.366 4.460 10.762 -0.6725 0.1100 0.4691 12977TIP3 H195505 5.411 4.501 10.688 2.6330 -1.0786 1.5950 12977TIP3 H295506 5.352 4.532 10.824 -0.8266 0.6187 -0.1490 12978TIP3 OH295507 9.978 1.782 8.632 -0.2304 -0.2195 -0.5280 12978TIP3 H195508 9.995 1.850 8.566 2.3971 -2.3459 -2.2828 12978TIP3 H295509 9.890 1.751 8.611 -0.7304 1.3648 -0.9001 12979TIP3 OH295510 9.921 1.744 0.158 0.9331 0.1211 -0.4155 12979TIP3 H195511 9.833 1.718 0.185 0.0830 1.8005 -1.3790 12979TIP3 H295512 9.936 1.700 0.074 1.9892 -1.9703 0.7898 12980TIP3 OH295513 0.130 5.231 9.507 0.3165 -0.5654 -0.0388 12980TIP3 H195514 0.131 5.205 9.415 -0.3213 -1.3113 0.1498 12980TIP3 H295515 0.037 5.240 9.528 0.4741 1.9509 -0.0833 12981TIP3 OH295516 10.063 4.206 3.872 -0.1104 -0.3705 0.5402 12981TIP3 H195517 10.152 4.238 3.867 -0.6991 1.4555 1.1539 12981TIP3 H295518 10.012 4.280 3.905 -2.2689 -0.5201 -2.0928 12982TIP3 OH295519 7.681 3.744 0.599 -0.2502 0.6877 -0.4996 12982TIP3 H195520 7.721 3.753 0.512 0.6945 0.2317 -0.1198 12982TIP3 H295521 7.669 3.649 0.609 -2.0133 0.8419 -0.8555 12983TIP3 OH295522 5.935 11.508 3.771 -0.4037 -0.5572 0.0604 12983TIP3 H195523 6.007 11.488 3.832 0.0514 -0.1160 -0.3203 12983TIP3 H295524 5.972 11.488 3.685 -0.5879 0.0977 -0.1711 12984TIP3 OH295525 2.486 9.706 8.831 -0.1524 0.1775 0.2408 12984TIP3 H195526 2.558 9.757 8.794 1.2443 -1.0503 1.1758 12984TIP3 H295527 2.525 9.658 8.904 -1.7197 -1.2217 0.2233 12985TIP3 OH295528 8.575 10.668 9.427 -0.7746 -0.1382 0.3362 12985TIP3 H195529 8.639 10.601 9.403 -0.7944 -0.5964 1.4930 12985TIP3 H295530 8.606 10.748 9.382 0.4413 -0.4212 0.6368 12986TIP3 OH295531 9.101 4.289 10.957 -0.1100 0.6296 -0.5330 12986TIP3 H195532 9.062 4.359 10.905 -0.5441 2.1604 1.7129 12986TIP3 H295533 9.033 4.222 10.961 -0.3020 0.7615 -1.3891 12987TIP3 OH295534 11.044 0.844 12.556 -0.0366 -0.1769 0.1813 12987TIP3 H195535 11.090 0.791 12.492 -0.1258 -1.4408 1.1175 12987TIP3 H295536 11.003 0.781 12.615 -0.2134 0.9333 1.3021 12988TIP3 OH295537 9.663 11.258 9.191 0.6256 0.3425 0.0354 12988TIP3 H195538 9.570 11.240 9.174 0.7254 -0.1799 0.0225 12988TIP3 H295539 9.675 11.239 9.284 0.6887 0.5421 0.0681 12989TIP3 OH295540 5.752 10.805 9.474 0.1313 -0.4141 -0.4556 12989TIP3 H195541 5.803 10.825 9.395 0.4072 0.4576 -0.0634 12989TIP3 H295542 5.814 10.760 9.531 -0.1483 -1.3147 -0.8324 12990TIP3 OH295543 4.569 2.327 12.839 -0.0852 -0.1288 -0.0616 12990TIP3 H195544 4.599 2.390 12.904 0.4546 0.8138 -1.1878 12990TIP3 H295545 4.649 2.289 12.804 -0.2120 1.1367 -1.8628 12991TIP3 OH295546 6.594 6.967 0.351 0.0077 0.0815 0.0668 12991TIP3 H195547 6.575 7.061 0.354 0.9049 0.4164 -2.3983 12991TIP3 H295548 6.533 6.932 0.286 1.9297 -0.3530 -1.6108 12992TIP3 OH295549 2.449 11.659 1.908 -0.3234 -0.1992 0.6011 12992TIP3 H195550 2.534 11.632 1.874 -1.5156 -2.0529 -1.1311 12992TIP3 H295551 2.470 11.713 1.984 2.5382 2.9704 -2.0632 12993TIP3 OH295552 0.854 9.387 8.426 0.0066 -0.0081 0.9344 12993TIP3 H195553 0.762 9.386 8.451 -0.1486 0.8571 0.4496 12993TIP3 H295554 0.881 9.295 8.428 -0.7850 -0.2358 1.3674 12994TIP3 OH295555 1.888 9.342 9.773 0.1799 0.5883 -0.8683 12994TIP3 H195556 1.804 9.386 9.790 -0.6116 -1.2462 0.2108 12994TIP3 H295557 1.866 9.267 9.718 0.5693 -1.5945 1.7426 12995TIP3 OH295558 3.252 11.895 0.726 -0.1511 -0.0779 -0.1014 12995TIP3 H195559 3.279 11.928 0.641 -0.2909 0.9925 0.2595 12995TIP3 H295560 3.317 11.828 0.748 -0.5138 -0.8721 -1.3552 12996TIP3 OH295561 1.756 6.487 0.997 -0.3586 -0.1272 0.3006 12996TIP3 H195562 1.710 6.487 0.914 -0.2953 0.7020 0.2544 12996TIP3 H295563 1.770 6.395 1.018 0.6874 -0.3487 -1.2004 12997TIP3 OH295564 8.473 2.817 2.601 -0.0926 -0.2428 0.2889 12997TIP3 H195565 8.510 2.906 2.605 -1.7675 0.4940 0.1573 12997TIP3 H295566 8.405 2.823 2.534 -2.2423 -0.8184 2.3013 12998TIP3 OH295567 10.180 4.898 3.384 -0.5089 -0.2811 0.2304 12998TIP3 H195568 10.126 4.820 3.398 -0.1514 -0.3385 1.3394 12998TIP3 H295569 10.117 4.965 3.356 -0.5023 -1.6287 -3.6595 12999TIP3 OH295570 7.566 6.740 1.627 -0.6618 -1.0057 -0.2406 12999TIP3 H195571 7.613 6.763 1.707 0.5740 1.0434 -1.4710 12999TIP3 H295572 7.598 6.653 1.603 2.9812 0.4333 -1.2452 13000TIP3 OH295573 11.434 6.608 12.053 0.1788 -0.2139 0.2384 13000TIP3 H195574 11.404 6.518 12.059 -2.3585 0.6241 1.5802 13000TIP3 H295575 11.378 6.649 11.987 1.2038 0.4449 -0.2571 13001TIP3 OH295576 6.206 7.256 2.564 -0.6495 0.1478 -0.2887 13001TIP3 H195577 6.225 7.171 2.525 -0.8755 -0.1498 0.2327 13001TIP3 H295578 6.120 7.245 2.606 0.0191 0.1393 1.1452 13002TIP3 OH295579 0.708 7.330 12.072 0.2163 -0.4176 0.0610 13002TIP3 H195580 0.756 7.280 12.006 -1.6558 -0.4943 -1.3340 13002TIP3 H295581 0.616 7.308 12.056 -0.5117 1.8536 0.7653 13003TIP3 OH295582 1.089 1.385 0.072 -0.2589 -0.0630 0.7499 13003TIP3 H195583 1.031 1.442 0.021 -1.6793 0.7428 3.1309 13003TIP3 H295584 1.074 1.298 0.036 -2.5300 0.2176 0.8636 13004TIP3 OH295585 11.514 1.463 4.434 0.0740 0.1275 0.4723 13004TIP3 H195586 11.545 1.512 4.510 0.5799 0.2055 0.2210 13004TIP3 H295587 11.427 1.499 4.416 0.8379 1.6690 -0.3278 13005TIP3 OH295588 5.294 1.182 4.643 -0.2718 0.6629 0.2236 13005TIP3 H195589 5.215 1.236 4.642 -1.3341 -0.8175 0.7048 13005TIP3 H295590 5.357 1.231 4.591 -1.1213 2.4413 0.8009 13006TIP3 OH295591 4.585 5.716 0.561 0.1527 0.0303 0.1247 13006TIP3 H195592 4.520 5.772 0.603 -1.2070 0.5299 -2.4450 13006TIP3 H295593 4.617 5.767 0.487 1.3222 -1.3435 -0.3593 13007TIP3 OH295594 2.736 7.404 4.976 0.5061 0.6709 -0.3566 13007TIP3 H195595 2.808 7.416 5.038 -0.7686 2.1638 0.8826 13007TIP3 H295596 2.722 7.490 4.938 -0.9762 0.5318 -0.1833 13008TIP3 OH295597 10.712 10.515 3.369 0.1901 0.8182 -0.4500 13008TIP3 H195598 10.665 10.570 3.306 0.6061 2.3897 0.5497 13008TIP3 H295599 10.657 10.517 3.447 0.1999 -0.2522 -0.4035 13009TIP3 OH295600 5.351 7.994 11.244 -0.0139 0.1216 -0.9236 13009TIP3 H195601 5.302 8.013 11.164 2.5198 -0.0986 -2.6538 13009TIP3 H295602 5.395 8.076 11.265 -2.0218 0.7329 1.4247 13010TIP3 OH295603 2.296 1.952 2.908 0.2706 0.3022 -0.3640 13010TIP3 H195604 2.216 1.984 2.867 -0.2592 0.2460 0.5882 13010TIP3 H295605 2.311 2.012 2.981 0.1929 -0.6422 0.4385 13011TIP3 OH295606 11.132 2.574 1.286 0.0262 -0.2390 0.2071 13011TIP3 H195607 11.057 2.626 1.256 0.0892 -0.4342 -0.3009 13011TIP3 H295608 11.166 2.622 1.362 -1.9309 -1.2629 1.8254 13012TIP3 OH295609 4.207 1.637 0.593 -0.2636 -0.4151 0.1210 13012TIP3 H195610 4.201 1.732 0.587 -0.2937 -0.3848 0.6597 13012TIP3 H295611 4.202 1.618 0.686 1.3876 -0.8409 0.1547 13013TIP3 OH295612 9.362 6.375 1.720 0.2933 0.1609 -0.8511 13013TIP3 H195613 9.348 6.331 1.637 -0.0834 0.3871 -0.9103 13013TIP3 H295614 9.302 6.333 1.781 1.5111 -0.9177 -0.3505 13014TIP3 OH295615 3.178 0.137 9.767 0.0113 0.3008 0.2711 13014TIP3 H195616 3.126 0.123 9.847 1.9569 -0.9655 1.4045 13014TIP3 H295617 3.113 0.148 9.698 -1.7740 -0.8737 1.6649 13015TIP3 OH295618 0.557 0.155 8.923 0.5734 0.0814 -0.1957 13015TIP3 H195619 0.559 0.250 8.933 -0.9321 0.1163 0.0503 13015TIP3 H295620 0.599 0.122 9.002 0.8471 0.5298 -0.1458 13016TIP3 OH295621 4.945 4.687 1.209 0.1516 0.5984 -0.3067 13016TIP3 H195622 4.952 4.717 1.300 -0.6558 0.7367 -0.2843 13016TIP3 H295623 4.972 4.595 1.212 0.6043 0.7358 -0.0175 13017TIP3 OH295624 7.039 8.854 9.013 -0.1507 0.3772 -0.4307 13017TIP3 H195625 7.059 8.763 8.992 0.8710 0.2777 0.8471 13017TIP3 H295626 7.095 8.905 8.954 0.2492 0.1495 -0.2548 13018TIP3 OH295627 2.221 7.011 1.419 -0.9496 -0.2791 -0.8646 13018TIP3 H195628 2.281 7.057 1.478 -2.6080 1.1920 -0.2337 13018TIP3 H295629 2.266 6.929 1.398 0.4411 -0.0837 1.0730 13019TIP3 OH295630 5.519 10.817 1.916 -0.0995 0.0805 -0.1775 13019TIP3 H195631 5.491 10.857 1.833 -0.6847 -0.5305 -0.2808 13019TIP3 H295632 5.445 10.829 1.974 0.0960 0.0013 0.0890 13020TIP3 OH295633 9.408 9.887 9.558 -0.3368 0.2953 0.4752 13020TIP3 H195634 9.504 9.887 9.550 0.1319 0.3784 4.1812 13020TIP3 H295635 9.385 9.795 9.570 -0.8553 0.2008 -1.0743 13021TIP3 OH295636 8.442 3.485 0.154 0.5345 -0.1170 -0.2175 13021TIP3 H195637 8.514 3.541 0.184 1.7720 -2.2142 0.9951 13021TIP3 H295638 8.365 3.541 0.157 1.5547 1.3132 1.6751 13022TIP3 OH295639 1.308 3.024 0.366 -0.0443 0.4751 -0.3894 13022TIP3 H195640 1.306 2.950 0.426 -1.1739 0.4559 -0.4287 13022TIP3 H295641 1.234 3.009 0.307 -0.6438 1.9164 -0.0495 13023TIP3 OH295642 2.774 6.850 3.808 -0.1489 -0.3629 0.2241 13023TIP3 H195643 2.794 6.795 3.732 0.0501 -0.6685 0.4888 13023TIP3 H295644 2.860 6.880 3.839 -0.1901 -0.6191 0.5991 13024TIP3 OH295645 6.696 7.042 10.307 -0.2087 -0.4232 0.4026 13024TIP3 H195646 6.763 7.027 10.241 0.2450 -0.1904 0.8029 13024TIP3 H295647 6.650 6.958 10.314 -0.7276 -0.2503 -0.6990 13025TIP3 OH295648 9.866 8.793 2.020 0.3277 -0.4308 -0.1682 13025TIP3 H195649 9.952 8.777 1.980 0.4150 -1.7877 0.5086 13025TIP3 H295650 9.832 8.868 1.972 2.5175 1.1265 0.5475 13026TIP3 OH295651 1.628 0.382 3.857 -0.6001 -0.2574 -0.0601 13026TIP3 H195652 1.561 0.450 3.852 0.6252 1.0644 0.5200 13026TIP3 H295653 1.703 0.420 3.810 0.7273 -0.4006 1.8192 13027TIP3 OH295654 6.931 4.079 1.148 -0.3818 -0.6155 0.0547 13027TIP3 H195655 6.875 4.050 1.076 0.8698 -1.4811 -0.6010 13027TIP3 H295656 6.993 4.139 1.107 -0.7311 0.2373 0.7535 13028TIP3 OH295657 4.419 7.465 10.148 0.0499 -0.0144 -0.0470 13028TIP3 H195658 4.370 7.478 10.229 -0.8347 0.2393 -0.6149 13028TIP3 H295659 4.358 7.490 10.078 0.7866 -0.2628 -0.7948 13029TIP3 OH295660 7.883 2.605 12.445 -0.2176 0.2408 0.4185 13029TIP3 H195661 7.796 2.577 12.417 0.0139 0.6682 -0.8200 13029TIP3 H295662 7.888 2.581 12.537 -0.3186 -3.0412 -0.3117 13030TIP3 OH295663 9.483 1.489 0.886 0.3215 0.1351 0.4370 13030TIP3 H195664 9.462 1.582 0.880 -0.8152 -0.1675 -0.7652 13030TIP3 H295665 9.552 1.484 0.952 0.5252 1.8424 0.3965 13031TIP3 OH295666 0.610 11.778 10.517 -0.1069 0.6301 0.0621 13031TIP3 H195667 0.667 11.849 10.488 -0.6235 0.5969 -1.1125 13031TIP3 H295668 0.661 11.699 10.501 -0.0879 0.6555 -0.0047 13032TIP3 OH295669 8.471 11.333 8.852 0.1389 -0.1886 -0.2841 13032TIP3 H195670 8.522 11.295 8.780 -1.2756 -1.0793 -0.8463 13032TIP3 H295671 8.469 11.265 8.919 -1.3922 -0.7012 -0.8074 13033TIP3 OH295672 10.970 1.875 11.959 -0.7770 -0.1983 0.0372 13033TIP3 H195673 10.916 1.928 11.901 2.3915 5.5633 1.5006 13033TIP3 H295674 11.043 1.847 11.904 0.1861 1.8096 0.1718 13034TIP3 OH295675 5.684 0.231 0.705 0.1772 0.5631 -0.5500 13034TIP3 H195676 5.738 0.291 0.653 -0.3724 0.0291 -1.7829 13034TIP3 H295677 5.601 0.276 0.715 0.2008 0.5610 -0.3499 13035TIP3 OH295678 9.900 11.843 8.588 0.5499 0.2630 -0.5480 13035TIP3 H195679 9.852 11.852 8.670 0.2344 -1.3639 -0.5061 13035TIP3 H295680 9.973 11.903 8.596 0.0276 0.7878 0.5487 13036TIP3 OH295681 10.780 3.547 11.612 -0.1154 0.2105 0.3354 13036TIP3 H195682 10.814 3.539 11.701 0.8820 0.6857 0.0114 13036TIP3 H295683 10.692 3.509 11.617 -0.9104 2.0794 1.9727 13037TIP3 OH295684 4.073 6.151 0.177 0.4822 1.1488 -0.1729 13037TIP3 H195685 4.030 6.096 0.242 1.9252 -1.0910 -0.9806 13037TIP3 H295686 4.005 6.167 0.111 0.0952 -0.0038 -0.0869 13038TIP3 OH295687 5.233 7.320 3.950 -0.0550 -0.5973 0.3600 13038TIP3 H195688 5.226 7.304 4.044 -0.7557 -2.0591 0.0819 13038TIP3 H295689 5.277 7.405 3.944 0.5620 -0.7549 1.9947 13039TIP3 OH295690 1.278 11.632 3.929 -0.4553 -0.7172 0.3128 13039TIP3 H195691 1.207 11.613 3.990 -0.4944 0.6799 0.7390 13039TIP3 H295692 1.236 11.634 3.843 -1.2232 1.2430 0.6672 13040TIP3 OH295693 2.021 1.695 12.224 -0.2904 -0.6800 -0.1251 13040TIP3 H195694 2.003 1.682 12.130 0.3312 0.3959 -0.4015 13040TIP3 H295695 1.969 1.772 12.248 0.4130 -0.2846 0.1454 13041TIP3 OH295696 2.693 9.554 12.423 0.1142 -0.1648 -0.3984 13041TIP3 H195697 2.608 9.514 12.404 -0.3915 0.5921 0.2155 13041TIP3 H295698 2.749 9.480 12.447 -0.3190 -0.6891 -0.9400 13042TIP3 OH295699 1.516 3.767 1.047 0.2207 -0.3768 0.0975 13042TIP3 H195700 1.555 3.737 0.966 -1.9250 -3.3800 0.0077 13042TIP3 H295701 1.429 3.800 1.021 -0.0667 -0.3593 1.0366 13043TIP3 OH295702 9.733 4.677 4.072 -0.5431 0.1572 0.2933 13043TIP3 H195703 9.783 4.666 3.991 1.0904 2.3257 0.9159 13043TIP3 H295704 9.784 4.631 4.138 0.4061 1.8987 0.8252 13044TIP3 OH295705 8.736 1.365 9.538 -0.2883 -0.2968 -0.0428 13044TIP3 H195706 8.806 1.330 9.482 -0.2584 -0.8261 0.3306 13044TIP3 H295707 8.655 1.344 9.491 -0.1769 1.6143 -1.2408 13045TIP3 OH295708 5.668 7.448 2.145 0.6869 0.0393 -0.1144 13045TIP3 H195709 5.575 7.431 2.157 0.4115 0.9671 -0.7678 13045TIP3 H295710 5.712 7.390 2.207 -0.3210 -0.4452 0.1642 13046TIP3 OH295711 5.100 0.277 3.523 -0.3454 0.2974 0.6160 13046TIP3 H195712 5.101 0.183 3.542 0.7601 -0.2070 -1.5826 13046TIP3 H295713 5.138 0.318 3.601 -0.0228 -1.1559 1.2542 13047TIP3 OH295714 6.065 5.739 9.142 -0.3562 -0.7760 -0.0580 13047TIP3 H195715 6.119 5.673 9.099 2.1994 1.3123 -0.3178 13047TIP3 H295716 6.077 5.721 9.236 0.1859 -0.8141 -0.1287 13048TIP3 OH295717 4.773 8.889 11.524 1.0540 0.3978 0.0378 13048TIP3 H195718 4.735 8.918 11.441 0.9339 1.5261 0.4545 13048TIP3 H295719 4.863 8.865 11.503 0.9748 0.5240 -0.4502 13049TIP3 OH295720 6.812 5.679 1.731 0.3169 -0.3902 0.9760 13049TIP3 H195721 6.803 5.664 1.637 -3.9966 0.4520 1.0390 13049TIP3 H295722 6.889 5.735 1.739 0.0648 0.6214 -2.2248 13050TIP3 OH295723 0.056 3.225 9.049 0.3482 0.3507 0.0076 13050TIP3 H195724 0.028 3.139 9.019 -1.3733 0.9178 -0.0890 13050TIP3 H295725 0.126 3.250 8.989 0.4396 -0.7058 -0.3389 13051TIP3 OH295726 6.021 7.869 9.863 -0.0353 0.1852 0.1953 13051TIP3 H195727 6.072 7.942 9.899 1.4978 0.7665 -2.8669 13051TIP3 H295728 5.972 7.907 9.791 -1.8208 -1.1934 0.6217 13052TIP3 OH295729 3.345 7.896 1.038 0.1928 0.0038 -0.3910 13052TIP3 H195730 3.376 7.820 1.086 -0.1600 -0.4080 -0.8077 13052TIP3 H295731 3.405 7.903 0.963 -0.3164 -0.4066 -0.8443 13053TIP3 OH295732 8.777 -0.001 10.286 0.3833 -0.7292 -0.3019 13053TIP3 H195733 8.699 0.031 10.240 0.8798 0.4263 -0.3728 13053TIP3 H295734 8.842 -0.013 10.216 0.8343 0.0887 -0.0361 13054TIP3 OH295735 10.944 5.731 2.000 0.2283 -0.1304 -0.1039 13054TIP3 H195736 11.007 5.708 2.069 -1.7417 -1.5700 1.3304 13054TIP3 H295737 10.979 5.690 1.921 -1.1139 -5.2352 1.5526 13055TIP3 OH295738 5.898 8.791 12.560 -0.0094 -0.4494 0.2583 13055TIP3 H195739 5.929 8.791 12.650 1.2194 -0.4531 -0.1367 13055TIP3 H295740 5.803 8.800 12.566 0.0044 -1.0559 1.5568 13056TIP3 OH295741 6.845 3.122 11.572 -0.1866 0.0025 -0.2625 13056TIP3 H195742 6.816 3.123 11.664 -0.2574 -1.7845 -0.2321 13056TIP3 H295743 6.873 3.212 11.555 1.4670 0.0304 2.0418 13057TIP3 OH295744 9.975 2.890 3.755 -0.7798 -0.0171 -0.1914 13057TIP3 H195745 9.981 2.817 3.817 -1.2023 0.6172 0.6099 13057TIP3 H295746 9.909 2.863 3.691 -1.2123 -0.1796 0.3217 13058TIP3 OH295747 1.391 0.956 11.337 -0.6401 -0.2498 0.5810 13058TIP3 H195748 1.443 0.885 11.300 -1.8282 -0.3923 -0.9550 13058TIP3 H295749 1.352 0.920 11.416 -0.2921 -0.9203 0.4464 13059TIP3 OH295750 3.548 7.894 4.822 -0.0489 0.0298 0.0779 13059TIP3 H195751 3.604 7.970 4.839 -0.2503 1.2387 -3.7178 13059TIP3 H295752 3.610 7.822 4.807 0.1663 -0.3459 2.3170 13060TIP3 OH295753 1.555 11.075 9.917 -0.6542 -0.4478 -0.2726 13060TIP3 H195754 1.468 11.105 9.892 -0.5044 0.3288 0.0971 13060TIP3 H295755 1.604 11.155 9.934 0.2391 -0.8643 -0.8002 13061TIP3 OH295756 7.015 5.886 3.512 -0.0820 -0.3540 -0.4219 13061TIP3 H195757 7.034 5.905 3.604 -0.3073 -1.9804 -0.0215 13061TIP3 H295758 7.039 5.967 3.466 2.3203 -0.3034 0.7654 13062TIP3 OH295759 9.874 7.563 12.823 0.3058 -0.0075 -0.1520 13062TIP3 H195760 9.954 7.617 12.819 0.7007 -0.5818 -0.0903 13062TIP3 H295761 9.858 7.552 12.916 -0.4998 1.0513 -0.1476 13063TIP3 OH295762 6.786 8.146 11.853 0.2767 -0.0860 0.6880 13063TIP3 H195763 6.692 8.129 11.855 0.1161 -0.8548 -3.6310 13063TIP3 H295764 6.826 8.059 11.850 0.6790 0.0783 -2.0208 13064TIP3 OH295765 5.774 5.408 8.986 0.0591 -0.9223 0.1673 13064TIP3 H195766 5.847 5.380 9.041 0.2509 -1.7565 -0.4999 13064TIP3 H295767 5.806 5.487 8.942 1.9437 -3.1063 -2.7773 13065TIP3 OH295768 3.818 7.534 1.072 0.3282 0.2369 -0.6618 13065TIP3 H195769 3.899 7.551 1.025 -0.4512 1.6357 -1.5843 13065TIP3 H295770 3.806 7.611 1.128 -0.3858 0.0875 -0.5980 13066TIP3 OH295771 7.312 0.088 12.085 -0.1970 0.1405 -0.1602 13066TIP3 H195772 7.279 0.177 12.096 0.3789 0.2552 0.6809 13066TIP3 H295773 7.363 0.071 12.163 0.8279 -0.4391 -0.9333 13067TIP3 OH295774 10.489 3.969 0.281 0.0806 -0.6007 -0.0038 13067TIP3 H195775 10.572 3.925 0.259 -0.2952 -0.6155 -1.4628 13067TIP3 H295776 10.504 4.061 0.259 -0.9921 -0.9494 -2.5014 13068TIP3 OH295777 3.972 0.796 12.141 0.7473 -0.3206 -0.0397 13068TIP3 H195778 3.916 0.743 12.198 0.8183 -0.2885 0.0611 13068TIP3 H295779 4.043 0.824 12.198 1.6513 -1.5539 -0.5104 13069TIP3 OH295780 10.324 4.144 3.745 -0.3506 -0.0862 -0.2978 13069TIP3 H195781 10.309 4.180 3.658 0.0510 0.4073 -0.1679 13069TIP3 H295782 10.358 4.217 3.796 -1.5575 -0.1019 0.5669 13070TIP3 OH295783 11.661 2.729 7.841 -0.6520 0.6107 -0.7394 13070TIP3 H195784 11.672 2.707 7.749 0.5900 1.6269 -0.8609 13070TIP3 H295785 11.569 2.751 7.849 -0.1330 4.2100 -2.6410 13071TIP3 OH295786 3.327 8.319 11.261 0.2006 -0.0829 0.1845 13071TIP3 H195787 3.329 8.243 11.320 0.0139 0.1535 0.4976 13071TIP3 H295788 3.285 8.388 11.312 1.2048 0.5208 0.2404 13072TIP3 OH295789 3.471 11.789 0.466 -0.4151 -0.5640 0.0716 13072TIP3 H195790 3.405 11.720 0.465 -0.6209 -0.3699 -0.5514 13072TIP3 H295791 3.554 11.743 0.452 -0.5583 -0.6858 -0.3950 13073TIP3 OH295792 1.333 11.692 9.558 0.3825 0.7264 -0.1252 13073TIP3 H195793 1.354 11.706 9.466 0.5446 0.8536 -0.0686 13073TIP3 H295794 1.378 11.611 9.582 -0.3259 0.2536 -0.3781 13074TIP3 OH295795 0.498 6.177 10.295 -0.0340 -0.0374 -0.1389 13074TIP3 H195796 0.474 6.235 10.368 1.5756 -1.0300 1.2497 13074TIP3 H295797 0.583 6.141 10.320 0.1016 -1.1937 -2.0751 13075TIP3 OH295798 6.893 8.864 10.253 -0.1994 -0.6756 0.1681 13075TIP3 H195799 6.890 8.791 10.191 2.0838 -0.4801 -0.2476 13075TIP3 H295800 6.939 8.828 10.329 0.2874 0.1283 0.2588 13076TIP3 OH295801 10.177 10.137 12.057 0.4398 0.5232 -0.0612 13076TIP3 H195802 10.097 10.137 12.110 -0.2561 1.2352 -1.0707 13076TIP3 H295803 10.224 10.216 12.084 -0.8849 2.0127 -1.8382 13077TIP3 OH295804 2.085 4.568 1.775 0.1923 -0.3452 -0.2197 13077TIP3 H195805 2.155 4.564 1.709 -0.9433 1.5641 -1.6579 13077TIP3 H295806 2.036 4.647 1.752 0.1027 0.7881 3.3546 13078TIP3 OH295807 9.125 11.689 12.280 0.2292 -0.0861 0.1108 13078TIP3 H195808 9.036 11.657 12.265 -0.0185 0.6165 0.0257 13078TIP3 H295809 9.115 11.753 12.351 0.4949 0.7305 -0.5734 13079TIP3 OH295810 4.481 1.930 1.926 -0.2464 -1.0264 -0.2875 13079TIP3 H195811 4.387 1.921 1.914 -0.2026 -0.7331 -0.8669 13079TIP3 H295812 4.515 1.952 1.839 -0.0410 2.1188 0.4764 13080TIP3 OH295813 4.361 1.911 12.408 -0.2599 0.1496 0.5844 13080TIP3 H195814 4.415 1.988 12.426 1.0816 -0.6336 0.0956 13080TIP3 H295815 4.371 1.856 12.486 1.3021 -0.8754 -0.2707 13081TIP3 OH295816 8.659 1.369 2.911 -0.4600 0.3133 0.6439 13081TIP3 H195817 8.728 1.360 2.977 0.3676 -0.9363 -0.3492 13081TIP3 H295818 8.594 1.303 2.936 0.6240 -1.3220 -0.6574 13082TIP3 OH295819 7.675 5.309 8.738 -0.7181 -0.0019 0.5703 13082TIP3 H195820 7.664 5.404 8.739 0.4597 0.1506 0.6142 13082TIP3 H295821 7.595 5.275 8.779 -0.4407 1.0431 2.0460 13083TIP3 OH295822 1.337 3.209 10.588 0.0757 0.2252 0.0468 13083TIP3 H195823 1.277 3.139 10.614 1.7360 -1.0675 0.6010 13083TIP3 H295824 1.350 3.195 10.494 0.9941 -0.7586 0.2918 13084TIP3 OH295825 9.346 0.028 9.581 -0.0457 -0.1111 0.0679 13084TIP3 H195826 9.320 0.105 9.632 -0.2646 -0.3873 0.3771 13084TIP3 H295827 9.442 0.029 9.583 -0.0528 -0.5926 1.2133 13085TIP3 OH295828 2.677 10.256 9.597 0.8797 -0.3514 -0.1344 13085TIP3 H195829 2.593 10.233 9.637 0.1921 -1.4984 -2.0704 13085TIP3 H295830 2.735 10.183 9.620 1.1063 0.0056 0.4569 13086TIP3 OH295831 11.202 8.404 0.570 -0.1207 0.6525 -0.3801 13086TIP3 H195832 11.143 8.330 0.588 1.2847 -0.4171 -0.0043 13086TIP3 H295833 11.281 8.363 0.535 0.0886 2.1309 -1.7460 13087TIP3 OH295834 7.230 4.265 12.882 0.2519 0.2439 0.1812 13087TIP3 H195835 7.283 4.204 12.933 -0.3823 -0.6281 -0.1773 13087TIP3 H295836 7.244 4.240 12.791 -0.2448 0.4431 0.0421 13088TIP3 OH295837 11.405 11.006 9.726 -0.2608 0.5303 -0.1469 13088TIP3 H195838 11.452 11.027 9.806 1.0134 0.6122 -0.8850 13088TIP3 H295839 11.469 10.960 9.671 -1.8177 -1.8343 -0.1379 13089TIP3 OH295840 3.881 0.319 2.514 -0.7374 -0.6007 -0.5902 13089TIP3 H195841 3.816 0.386 2.491 0.4040 1.3250 1.4333 13089TIP3 H295842 3.854 0.288 2.601 0.3759 -0.6540 -0.2524 13090TIP3 OH295843 11.058 6.471 2.025 0.1879 -0.6279 -0.6630 13090TIP3 H195844 11.128 6.519 1.981 -0.3713 1.4793 0.5809 13090TIP3 H295845 10.987 6.470 1.962 -0.2791 1.5276 -0.2548 13091TIP3 OH295846 11.084 0.650 0.305 -0.7103 -0.1576 -0.5041 13091TIP3 H195847 11.064 0.561 0.333 0.5570 -0.3192 -0.0162 13091TIP3 H295848 11.163 0.673 0.354 -0.0698 0.6213 -1.8333 13092TIP3 OH295849 8.164 5.000 12.825 0.4769 0.3479 0.4371 13092TIP3 H195850 8.155 4.967 12.914 0.6730 1.2658 0.8123 13092TIP3 H295851 8.078 4.986 12.785 0.5781 -0.6686 0.5444 13093TIP3 OH295852 7.820 3.487 9.899 -0.8258 -0.3917 0.0378 13093TIP3 H195853 7.754 3.467 9.833 0.9629 0.5535 -2.1999 13093TIP3 H295854 7.848 3.576 9.879 1.4449 -0.9170 0.5220 13094TIP3 OH295855 6.525 4.947 11.734 0.4580 0.0446 0.3631 13094TIP3 H195856 6.599 5.007 11.739 -0.4680 1.4979 -2.1367 13094TIP3 H295857 6.455 4.992 11.782 0.6124 -0.4730 1.0967 13095TIP3 OH295858 7.388 5.096 12.619 0.2473 0.4181 -0.0943 13095TIP3 H195859 7.454 5.091 12.550 1.2537 0.6059 0.8212 13095TIP3 H295860 7.358 5.187 12.617 -1.4637 -0.1046 -1.7920 13096TIP3 OH295861 3.683 7.942 3.300 0.2589 -0.2928 -0.2556 13096TIP3 H195862 3.621 7.996 3.250 1.1845 -0.2303 -1.3980 13096TIP3 H295863 3.630 7.870 3.335 -0.1540 -1.5664 -3.1485 13097TIP3 OH295864 1.496 9.591 3.795 0.4683 0.0568 0.4004 13097TIP3 H195865 1.444 9.511 3.786 -0.3744 0.7993 -2.0583 13097TIP3 H295866 1.587 9.561 3.785 0.1498 -0.6157 -0.7421 13098TIP3 OH295867 11.020 9.423 10.515 0.0704 0.3370 0.2748 13098TIP3 H195868 10.952 9.487 10.493 -0.7983 -0.5671 0.2340 13098TIP3 H295869 11.015 9.358 10.445 0.1947 -0.3321 0.8694 13099TIP3 OH295870 0.908 0.618 10.478 0.4782 0.3953 0.5534 13099TIP3 H195871 0.964 0.540 10.484 -1.7517 -1.5505 -1.5412 13099TIP3 H295872 0.899 0.634 10.384 -1.6533 1.1872 0.8375 13100TIP3 OH295873 11.460 -0.016 0.119 -0.4492 0.1938 -0.0516 13100TIP3 H195874 11.489 0.013 0.205 -2.3476 0.4283 0.5496 13100TIP3 H295875 11.388 0.043 0.096 0.6266 0.7592 -2.2539 13101TIP3 OH295876 11.453 4.216 11.564 -0.1332 -0.5212 0.3931 13101TIP3 H195877 11.495 4.149 11.619 1.0560 1.3851 1.9305 13101TIP3 H295878 11.385 4.254 11.620 1.0091 1.3744 0.5850 13102TIP3 OH295879 0.822 0.267 9.532 -0.1506 -0.1492 -0.6315 13102TIP3 H195880 0.886 0.199 9.549 -1.9338 -2.5165 -2.6129 13102TIP3 H295881 0.869 0.332 9.480 1.6661 0.3649 1.5336 13103TIP3 OH295882 7.513 3.106 3.724 -0.0550 -0.4732 0.0218 13103TIP3 H195883 7.536 3.020 3.761 0.0246 -0.3250 0.3199 13103TIP3 H295884 7.524 3.095 3.629 2.5098 -0.0565 0.2013 13104TIP3 OH295885 4.891 8.453 2.356 0.4007 -0.2905 0.3983 13104TIP3 H195886 4.844 8.403 2.289 0.0014 -1.3464 1.4127 13104TIP3 H295887 4.982 8.453 2.327 -0.0911 1.3497 -1.3424 13105TIP3 OH295888 5.173 7.039 0.898 0.2158 -0.5988 -0.5422 13105TIP3 H195889 5.136 6.995 0.821 -2.1649 0.7580 -0.2841 13105TIP3 H295890 5.243 7.093 0.863 0.0606 -1.0189 -1.5473 13106TIP3 OH295891 6.280 3.759 12.917 -0.2495 -0.1267 0.1906 13106TIP3 H195892 6.249 3.682 12.869 0.9129 -0.6237 0.1986 13106TIP3 H295893 6.206 3.785 12.971 -0.9461 -0.7251 -0.4507 13107TIP3 OH295894 5.789 9.592 9.235 0.7463 0.4973 1.0141 13107TIP3 H195895 5.861 9.589 9.297 1.3843 -1.1816 0.2545 13107TIP3 H295896 5.783 9.503 9.200 -0.1889 1.1598 -0.6467 13108TIP3 OH295897 9.682 1.805 2.317 0.3683 -0.0485 -0.7452 13108TIP3 H195898 9.623 1.733 2.341 1.0013 -0.7383 -1.2311 13108TIP3 H295899 9.726 1.775 2.238 -2.0300 2.3780 -3.2023 13109TIP3 OH295900 2.680 11.556 11.962 -0.1989 0.0377 0.0813 13109TIP3 H195901 2.647 11.639 11.997 0.6472 0.2641 0.3718 13109TIP3 H295902 2.609 11.523 11.908 -0.6067 0.8809 0.0807 13110TIP3 OH295903 1.668 4.813 11.492 0.3041 0.3660 -0.3270 13110TIP3 H195904 1.579 4.781 11.477 0.5815 -0.9476 0.7494 13110TIP3 H295905 1.699 4.837 11.404 0.2124 -2.7034 -1.3174 13111TIP3 OH295906 0.950 11.684 8.362 -0.3276 -0.4774 -0.0041 13111TIP3 H195907 1.037 11.718 8.379 -0.9320 0.5726 1.1160 13111TIP3 H295908 0.924 11.724 8.279 0.8529 -2.0694 -1.2090 13112TIP3 OH295909 5.092 6.759 2.352 -0.0904 0.7058 -0.0764 13112TIP3 H195910 5.150 6.708 2.295 -2.3027 -0.2036 -1.6495 13112TIP3 H295911 5.062 6.697 2.418 0.3415 1.0548 0.4552 13113TIP3 OH295912 7.315 1.163 10.864 0.1392 0.1090 -0.4092 13113TIP3 H195913 7.230 1.206 10.873 -0.3603 -1.2158 2.1323 13113TIP3 H295914 7.377 1.235 10.851 -1.2230 1.1602 -1.3141 13114TIP3 OH295915 10.478 6.057 4.575 -0.0567 0.6100 0.2291 13114TIP3 H195916 10.514 5.980 4.617 -0.9471 1.5223 2.8881 13114TIP3 H295917 10.517 6.131 4.622 -0.7245 1.7325 -0.9062 13115TIP3 OH295918 3.130 10.654 3.468 0.1139 0.0430 -0.0952 13115TIP3 H195919 3.213 10.677 3.427 -0.1510 -0.3160 -0.8501 13115TIP3 H295920 3.095 10.583 3.414 0.3936 -1.4298 1.5219 13116TIP3 OH295921 3.901 10.802 10.576 0.7977 0.1139 -0.1551 13116TIP3 H195922 3.888 10.880 10.629 -2.0092 -0.2235 -0.2138 13116TIP3 H295923 3.882 10.729 10.635 -0.4451 -0.3379 -1.0739 13117TIP3 OH295924 0.823 5.923 9.129 0.8764 -0.4322 -0.6632 13117TIP3 H195925 0.777 5.916 9.213 -0.7927 -0.6503 -1.5500 13117TIP3 H295926 0.914 5.903 9.149 0.1572 -2.5604 0.7313 13118TIP3 OH295927 4.450 7.286 3.184 0.0766 0.1791 0.3925 13118TIP3 H195928 4.507 7.228 3.134 -0.4456 -0.2647 0.2934 13118TIP3 H295929 4.392 7.325 3.118 -1.0226 -0.8761 0.6884 13119TIP3 OH295930 6.540 3.746 12.469 0.1388 -0.5504 0.4502 13119TIP3 H195931 6.536 3.650 12.467 -0.2912 -0.5418 0.8907 13119TIP3 H295932 6.469 3.772 12.526 -0.3289 0.0777 -0.3920 13120TIP3 OH295933 4.320 2.681 3.727 0.1692 0.2046 -0.5038 13120TIP3 H195934 4.335 2.688 3.632 -1.6783 1.7330 -0.7457 13120TIP3 H295935 4.327 2.771 3.758 0.4567 -0.2488 0.7811 13121TIP3 OH295936 2.202 8.785 8.653 0.2901 -0.3926 -0.2028 13121TIP3 H195937 2.150 8.823 8.724 -0.7903 -1.7443 -0.2285 13121TIP3 H295938 2.146 8.796 8.575 0.0866 -1.7231 -0.2605 13122TIP3 OH295939 2.453 5.141 11.506 -0.3165 -0.0349 0.1063 13122TIP3 H195940 2.540 5.100 11.511 0.0361 0.5430 -0.9955 13122TIP3 H295941 2.470 5.235 11.516 -1.0043 -0.0375 1.5289 13123TIP3 OH295942 9.125 5.261 3.159 0.1875 -0.0312 0.1026 13123TIP3 H195943 9.111 5.332 3.097 0.1567 -0.6686 -0.6402 13123TIP3 H295944 9.207 5.221 3.131 -0.1967 -0.7748 0.0145 13124TIP3 OH295945 6.537 8.604 0.325 0.0524 0.0941 0.1771 13124TIP3 H195946 6.543 8.566 0.237 1.3160 0.0366 0.2596 13124TIP3 H295947 6.599 8.552 0.377 -1.8566 -0.9321 1.5247 13125TIP3 OH295948 2.474 3.168 11.939 0.5171 -0.1307 -0.7783 13125TIP3 H195949 2.455 3.112 11.864 1.3117 -0.1337 -0.9931 13125TIP3 H295950 2.448 3.256 11.911 0.7083 -0.1495 -1.0149 13126TIP3 OH295951 5.708 3.989 1.534 0.3601 -0.0144 -0.2056 13126TIP3 H195952 5.626 3.984 1.485 0.0965 -0.3540 0.2558 13126TIP3 H295953 5.682 3.971 1.625 0.9645 -0.2705 -0.0802 13127TIP3 OH295954 0.671 10.714 1.460 0.1587 -0.4101 -0.6240 13127TIP3 H195955 0.735 10.774 1.421 0.4147 -0.7131 -0.6686 13127TIP3 H295956 0.616 10.771 1.514 0.6286 -0.1831 -0.3738 13128TIP3 OH295957 0.878 9.883 2.379 0.3004 0.0330 0.2739 13128TIP3 H195958 0.799 9.852 2.334 0.6810 -0.0736 -0.3390 13128TIP3 H295959 0.948 9.827 2.345 1.0763 1.8117 -1.1953 13129TIP3 OH295960 9.069 1.387 3.582 -0.1905 0.6032 -0.8564 13129TIP3 H195961 8.981 1.403 3.616 -0.2162 0.3765 -0.8148 13129TIP3 H295962 9.108 1.474 3.574 -0.0879 0.6443 0.0075 13130TIP3 OH295963 10.576 9.938 8.722 0.4639 -0.3055 -0.2961 13130TIP3 H195964 10.635 9.992 8.775 0.8374 0.3514 -1.3453 13130TIP3 H295965 10.634 9.881 8.672 0.2458 0.5162 -1.5211 13131TIP3 OH295966 7.608 6.975 8.794 -0.0707 0.0161 -0.0039 13131TIP3 H195967 7.635 7.050 8.742 -0.1559 0.8096 1.0563 13131TIP3 H295968 7.690 6.930 8.817 0.0897 0.5110 0.4064 13132TIP3 OH295969 6.630 6.662 12.501 -0.2058 -0.6035 -0.3196 13132TIP3 H195970 6.554 6.716 12.525 -0.2428 0.1430 -1.9851 13132TIP3 H295971 6.706 6.713 12.528 -0.2682 -0.5728 -0.2013 13133TIP3 OH295972 9.664 8.408 2.737 -1.0971 0.0874 0.1575 13133TIP3 H195973 9.677 8.491 2.691 3.6140 0.2618 1.2559 13133TIP3 H295974 9.699 8.342 2.678 0.7606 -0.2531 1.5408 13134TIP3 OH295975 6.912 8.052 12.153 0.1302 0.0777 -0.1928 13134TIP3 H195976 6.889 7.965 12.185 -0.9660 0.3909 -0.0780 13134TIP3 H295977 6.944 8.038 12.064 0.1991 -0.4677 -0.0845 13135TIP3 OH295978 6.864 10.273 9.885 0.1476 -0.3926 -0.1161 13135TIP3 H195979 6.826 10.193 9.922 1.0477 -0.9026 -0.2708 13135TIP3 H295980 6.852 10.263 9.790 -1.5255 0.5890 -0.0463 13136TIP3 OH295981 2.430 3.125 9.544 0.1768 -0.4689 0.1796 13136TIP3 H195982 2.435 3.220 9.554 -0.4417 -0.5278 1.1656 13136TIP3 H295983 2.417 3.092 9.633 -2.1611 -1.2863 -0.3821 13137TIP3 OH295984 6.393 3.522 12.123 0.0926 -0.0572 0.0239 13137TIP3 H195985 6.388 3.612 12.156 -1.5533 0.1427 -0.6668 13137TIP3 H295986 6.399 3.531 12.028 0.4051 -0.6793 -0.0226 13138TIP3 OH295987 3.361 7.607 12.592 0.2454 -0.2637 -0.1446 13138TIP3 H195988 3.427 7.656 12.642 -0.9551 0.4304 0.7971 13138TIP3 H295989 3.370 7.641 12.503 -0.9612 2.2028 0.5826 13139TIP3 OH295990 7.041 5.303 1.031 -0.1832 -0.3646 0.2605 13139TIP3 H195991 7.050 5.215 1.069 -0.3948 -0.4072 0.2118 13139TIP3 H295992 7.126 5.319 0.990 -0.5407 -1.0460 -0.7837 13140TIP3 OH295993 4.511 1.255 10.526 0.0630 0.0503 -0.4040 13140TIP3 H195994 4.508 1.340 10.568 -0.4221 0.2560 -0.8428 13140TIP3 H295995 4.434 1.208 10.560 0.1759 -0.1122 -0.3712 13141TIP3 OH295996 1.475 4.642 3.764 0.2175 -0.1851 0.1678 13141TIP3 H195997 1.557 4.624 3.809 0.3457 0.1039 0.0492 13141TIP3 H295998 1.473 4.579 3.692 1.2928 1.0999 -1.0452 13142TIP3 OH295999 0.193 9.371 12.483 -0.0584 -0.2682 -0.0189 13142TIP3 H196000 0.139 9.404 12.555 -1.4102 0.7350 -1.3991 13142TIP3 H296001 0.151 9.289 12.457 -1.2501 0.7054 -1.3452 13143TIP3 OH296002 4.785 3.862 3.948 -0.5906 -0.0304 0.4690 13143TIP3 H196003 4.832 3.864 3.864 -1.5875 -2.1735 -0.2049 13143TIP3 H296004 4.850 3.835 4.012 -0.5243 -1.6643 -0.2307 13144TIP3 OH296005 10.479 9.616 11.096 0.0597 0.0880 0.0659 13144TIP3 H196006 10.505 9.647 11.182 2.5063 0.5213 -0.7463 13144TIP3 H296007 10.424 9.686 11.061 2.2151 1.7413 -0.1728 13145TIP3 OH296008 4.432 8.646 0.306 0.0051 -0.2063 -0.0754 13145TIP3 H196009 4.520 8.621 0.333 -0.3085 0.1047 1.3120 13145TIP3 H296010 4.389 8.673 0.387 -1.0731 0.5415 -0.8709 13146TIP3 OH296011 2.976 11.248 12.501 -0.3957 1.2533 0.0042 13146TIP3 H196012 2.937 11.181 12.558 1.7449 0.7079 0.9396 13146TIP3 H296013 3.035 11.296 12.559 0.6695 1.7187 -1.4121 13147TIP3 OH296014 4.959 7.442 9.704 0.0829 -0.1901 -0.6591 13147TIP3 H196015 4.886 7.412 9.649 -0.4102 -0.5596 0.1743 13147TIP3 H296016 4.940 7.406 9.791 1.6260 -0.8754 -0.5697 13148TIP3 OH296017 0.126 5.178 0.794 -0.3425 -0.2888 0.3867 13148TIP3 H196018 0.078 5.254 0.828 -1.9099 -0.6939 -0.7926 13148TIP3 H296019 0.059 5.111 0.782 0.4010 -0.7152 -1.8346 13149TIP3 OH296020 7.219 3.973 10.524 0.1617 -0.1968 0.5630 13149TIP3 H196021 7.221 4.061 10.560 0.8514 0.7395 -1.6059 13149TIP3 H296022 7.309 3.955 10.497 -0.3844 -0.5637 -1.1936 13150TIP3 OH296023 9.053 9.702 10.017 0.3767 -0.2044 -0.0588 13150TIP3 H196024 9.051 9.777 10.077 1.3298 -0.5210 0.3902 13150TIP3 H296025 9.133 9.715 9.966 1.2961 -1.6157 0.9621 13151TIP3 OH296026 9.512 0.218 2.852 0.0436 0.0184 -0.1011 13151TIP3 H196027 9.571 0.143 2.842 -0.7307 -0.7213 0.7526 13151TIP3 H296028 9.428 0.180 2.876 -0.4285 1.1521 0.1018 13152TIP3 OH296029 5.594 2.407 11.047 0.2674 -0.2024 0.1769 13152TIP3 H196030 5.635 2.332 11.089 2.8488 0.8197 -0.3631 13152TIP3 H296031 5.541 2.447 11.116 2.8359 0.3102 1.9752 13153TIP3 OH296032 6.542 9.230 0.984 0.7248 0.0041 0.0726 13153TIP3 H196033 6.583 9.307 1.025 -0.0413 1.2669 -1.4063 13153TIP3 H296034 6.504 9.264 0.903 -3.6963 -0.9168 1.5122 13154TIP3 OH296035 6.822 4.429 1.391 -0.5335 -0.0209 0.3164 13154TIP3 H196036 6.730 4.404 1.395 -0.4663 -0.2737 0.3251 13154TIP3 H296037 6.824 4.519 1.422 -1.0771 0.8011 -1.8753 13155TIP3 OH296038 11.443 2.378 7.973 -0.0509 0.0468 -0.4748 13155TIP3 H196039 11.402 2.296 7.945 -2.0268 1.8248 -3.3521 13155TIP3 H296040 11.534 2.369 7.945 -0.1852 -1.2142 -0.6077 13156TIP3 OH296041 1.112 3.780 1.159 -0.0427 0.2397 0.0428 13156TIP3 H196042 1.148 3.814 1.077 -0.4395 0.1854 -0.1552 13156TIP3 H296043 1.117 3.853 1.219 0.7962 0.1147 0.1479 13157TIP3 OH296044 8.178 0.332 8.403 -0.0944 0.4996 0.5987 13157TIP3 H196045 8.206 0.278 8.329 -0.2998 0.2683 0.6897 13157TIP3 H296046 8.209 0.420 8.381 0.3543 0.3226 0.5077 13158TIP3 OH296047 6.112 2.807 0.501 0.1961 0.5156 0.0204 13158TIP3 H196048 6.148 2.807 0.589 0.2288 0.7267 0.0072 13158TIP3 H296049 6.189 2.802 0.444 0.1233 -1.4724 0.0192 13159TIP3 OH296050 11.356 9.685 3.406 0.3415 -0.5022 0.1984 13159TIP3 H196051 11.302 9.667 3.329 2.3564 -0.7972 -1.2289 13159TIP3 H296052 11.433 9.730 3.372 0.7168 0.5411 2.2403 13160TIP3 OH296053 0.656 10.342 1.974 0.2401 0.1031 0.5435 13160TIP3 H196054 0.675 10.407 2.041 -5.0288 -0.5256 3.1883 13160TIP3 H296055 0.658 10.258 2.020 -1.2097 -0.6142 -0.5995 13161TIP3 OH296056 3.387 4.547 4.441 -0.0012 -0.2217 -0.1054 13161TIP3 H196057 3.369 4.531 4.534 -1.4389 -0.1558 -0.3407 13161TIP3 H296058 3.482 4.545 4.434 0.1830 0.7623 1.5432 13162TIP3 OH296059 2.114 10.849 9.966 -0.2478 -0.3792 0.0529 13162TIP3 H196060 2.022 10.822 9.966 -0.9384 1.6872 1.6569 13162TIP3 H296061 2.147 10.823 10.052 0.4827 -0.4511 -0.2378 13163TIP3 OH296062 11.111 6.001 0.014 0.1053 0.0557 -0.0239 13163TIP3 H196063 11.073 6.068 -0.043 -0.9468 -0.9851 -0.6119 13163TIP3 H296064 11.183 6.044 0.059 0.8953 0.9620 -2.0438 13164TIP3 OH296065 9.214 5.883 10.625 -0.0104 -0.1145 -0.2428 13164TIP3 H196066 9.148 5.824 10.663 0.6986 -0.0800 1.0811 13164TIP3 H296067 9.179 5.905 10.538 -2.0620 0.3943 0.6559 13165TIP3 OH296068 1.188 0.905 2.487 0.1281 0.2121 0.1294 13165TIP3 H196069 1.116 0.866 2.537 -0.0784 -0.0969 -0.3998 13165TIP3 H296070 1.148 0.932 2.404 0.1949 1.8786 0.6195 13166TIP3 OH296071 10.180 4.955 9.992 -0.4288 -0.3203 -0.1182 13166TIP3 H196072 10.171 4.904 10.072 -1.0264 -1.1730 -0.7067 13166TIP3 H296073 10.261 5.004 10.003 -1.4350 1.0029 1.7846 13167TIP3 OH296074 0.928 3.535 9.967 0.5162 -0.2129 -0.3504 13167TIP3 H196075 0.951 3.450 9.931 0.6036 -0.3428 0.0140 13167TIP3 H296076 0.993 3.551 10.035 0.4501 0.1075 -0.3584 13168TIP3 OH296077 11.642 0.956 11.657 0.1377 -0.3413 -0.0344 13168TIP3 H196078 11.576 0.915 11.602 -0.1798 -0.8832 0.7371 13168TIP3 H296079 11.717 0.968 11.599 0.0298 -1.4570 -0.4252 13169TIP3 OH296080 5.617 0.312 4.866 0.5754 0.3415 0.4714 13169TIP3 H196081 5.680 0.260 4.816 2.2608 1.4755 1.3272 13169TIP3 H296082 5.556 0.248 4.901 1.9608 -0.9569 0.6094 13170TIP3 OH296083 2.103 4.907 5.096 -0.1996 -0.2283 0.6179 13170TIP3 H196084 2.079 4.814 5.093 -1.4516 0.0800 -1.7575 13170TIP3 H296085 2.040 4.949 5.037 0.2778 2.1667 1.7247 13171TIP3 OH296086 4.169 7.044 1.051 -0.1028 0.5362 -0.4421 13171TIP3 H196087 4.258 7.009 1.055 -0.2428 0.0664 -1.3430 13171TIP3 H296088 4.158 7.091 1.135 -0.0914 -1.9961 1.0755 13172TIP3 OH296089 4.645 5.250 0.782 0.7148 -0.3393 0.1786 13172TIP3 H196090 4.644 5.202 0.864 2.6021 -1.5722 -0.4577 13172TIP3 H296091 4.622 5.340 0.806 -2.1575 -1.2953 1.5162 13173TIP3 OH296092 8.644 2.561 12.868 0.0696 0.0214 0.4840 13173TIP3 H196093 8.587 2.527 12.800 0.2106 3.2072 -1.4109 13173TIP3 H296094 8.586 2.611 12.925 0.0604 -2.0765 2.4687 13174TIP3 OH296095 11.674 0.651 1.193 -0.2825 -0.3296 0.8103 13174TIP3 H196096 11.628 0.568 1.188 -0.8550 0.0328 -0.1295 13174TIP3 H296097 11.607 0.715 1.217 0.5649 -0.4476 3.9095 13175TIP3 OH296098 5.657 7.513 12.471 0.0823 0.0997 -0.2130 13175TIP3 H196099 5.660 7.578 12.541 -0.4490 -0.3248 0.2089 13175TIP3 H296100 5.567 7.517 12.439 -0.1815 -0.9691 0.3445 13176TIP3 OH296101 11.211 4.399 1.986 -0.1380 -0.1864 -0.6174 13176TIP3 H196102 11.300 4.407 2.020 -0.3201 -1.1898 0.1340 13176TIP3 H296103 11.180 4.490 1.980 1.0170 0.1927 -1.1721 13177TIP3 OH296104 11.668 3.506 0.635 -0.2370 0.1693 0.4241 13177TIP3 H196105 11.660 3.445 0.707 -1.5603 -0.3729 -0.1557 13177TIP3 H296106 11.579 3.513 0.599 0.4706 0.0107 -1.4741 13178TIP3 OH296107 10.162 10.831 3.548 -0.3005 -0.6538 -0.7096 13178TIP3 H196108 10.173 10.750 3.499 -1.7723 -1.1718 -0.2296 13178TIP3 H296109 10.099 10.882 3.496 1.0132 0.4330 -1.2898 13179TIP3 OH296110 10.672 3.741 12.001 -0.3665 0.5475 0.0004 13179TIP3 H196111 10.667 3.796 11.923 -0.2020 -0.3171 -0.6294 13179TIP3 H296112 10.742 3.679 11.982 -1.4093 -0.7150 0.1645 13180TIP3 OH296113 5.398 10.044 0.048 -0.0209 -0.8019 0.4845 13180TIP3 H196114 5.302 10.049 0.055 0.0559 -0.3168 1.2551 13180TIP3 H296115 5.428 10.134 0.058 0.4915 -0.8615 -0.3714 13181TIP3 OH296116 2.021 11.683 2.380 0.8856 0.2327 0.6930 13181TIP3 H196117 2.037 11.655 2.470 1.1217 -0.3185 0.4852 13181TIP3 H296118 1.944 11.633 2.353 -0.5694 2.0456 1.3161 13182TIP3 OH296119 1.876 4.412 1.905 0.1567 0.0220 0.4888 13182TIP3 H196120 1.925 4.485 1.866 -0.5210 0.8114 1.0708 13182TIP3 H296121 1.835 4.368 1.831 0.6565 0.1710 0.1181 13183TIP3 OH296122 2.371 10.785 11.696 0.0947 -0.0368 -0.5571 13183TIP3 H196123 2.282 10.760 11.671 -0.3473 -0.0709 0.9496 13183TIP3 H296124 2.376 10.878 11.678 -1.5358 0.8274 2.6246 13184TIP3 OH296125 11.561 9.529 0.141 0.4195 0.1904 0.1130 13184TIP3 H196126 11.534 9.549 0.231 1.5671 2.9080 -0.0492 13184TIP3 H296127 11.483 9.544 0.088 0.5378 1.8544 0.3449 13185TIP3 OH296128 1.771 7.892 10.601 -0.4298 0.5257 0.3204 13185TIP3 H196129 1.724 7.876 10.683 1.0297 -0.9992 0.9134 13185TIP3 H296130 1.832 7.963 10.622 0.7807 -0.6565 0.9569 13186TIP3 OH296131 11.665 5.922 8.814 0.4875 -0.0598 -0.0926 13186TIP3 H196132 11.755 5.920 8.846 0.6533 3.7444 0.1937 13186TIP3 H296133 11.669 5.880 8.728 1.8077 -2.6723 1.1290 13187TIP3 OH296134 7.573 3.967 11.485 0.1162 -0.6993 -0.4693 13187TIP3 H196135 7.604 3.877 11.483 -1.3867 -1.2453 -0.3235 13187TIP3 H296136 7.500 3.969 11.423 -1.5328 -0.2490 1.4177 13188TIP3 OH296137 0.631 8.166 10.131 0.0407 0.1531 -0.0629 13188TIP3 H196138 0.630 8.117 10.048 2.5820 -0.5785 0.2382 13188TIP3 H296139 0.616 8.257 10.105 1.4493 0.0399 -1.4681 13189TIP3 OH296140 6.430 7.733 8.071 -0.7091 -0.1032 0.1665 13189TIP3 H196141 6.519 7.712 8.098 -0.3857 -0.5626 -1.1613 13189TIP3 H296142 6.402 7.803 8.130 0.9190 0.7729 -0.0642 13190TIP3 OH296143 0.945 4.971 3.066 -0.0573 0.2439 -0.0881 13190TIP3 H196144 0.888 4.905 3.026 0.3061 -0.1326 -0.0014 13190TIP3 H296145 0.908 4.986 3.153 1.2134 -1.6502 0.8430 13191TIP3 OH296146 4.670 10.714 9.504 -0.8384 -0.8286 0.0060 13191TIP3 H196147 4.728 10.638 9.508 -0.2888 -0.3584 1.3760 13191TIP3 H296148 4.624 10.714 9.587 -1.6893 -0.3116 -0.4508 13192TIP3 OH296149 2.109 7.614 9.708 0.4083 0.0432 -0.6139 13192TIP3 H196150 2.090 7.669 9.633 -0.9321 -0.1102 -0.4111 13192TIP3 H296151 2.107 7.524 9.674 -0.1899 -0.0257 -0.4128 13193TIP3 OH296152 2.102 8.406 8.880 0.2941 0.6348 0.1164 13193TIP3 H196153 2.027 8.391 8.822 0.5356 0.5829 -0.1832 13193TIP3 H296154 2.166 8.451 8.825 0.3672 0.9497 0.4550 13194TIP3 OH296155 1.888 4.890 4.305 0.3982 -0.1200 0.5897 13194TIP3 H196156 1.847 4.805 4.323 0.8013 -0.2048 1.1309 13194TIP3 H296157 1.819 4.941 4.263 -0.6870 0.1579 2.5857 13195TIP3 OH296158 2.857 6.836 12.083 0.5943 -0.2832 0.1278 13195TIP3 H196159 2.810 6.918 12.072 1.2952 -0.0901 -1.6068 13195TIP3 H296160 2.789 6.772 12.102 -0.1150 0.4041 -0.0486 13196TIP3 OH296161 1.976 10.068 10.836 0.0495 0.2552 -0.0450 13196TIP3 H196162 1.958 10.081 10.929 -0.0973 0.0060 -0.0376 13196TIP3 H296163 1.891 10.074 10.793 0.3648 2.7119 -0.4552 13197TIP3 OH296164 5.057 2.650 3.786 -0.8079 -0.1118 -0.4587 13197TIP3 H196165 4.973 2.663 3.741 0.1101 1.8847 -1.7302 13197TIP3 H296166 5.099 2.736 3.783 1.6371 -1.2412 -0.5443 13198TIP3 OH296167 2.642 3.971 8.249 0.1209 -0.6664 -0.4698 13198TIP3 H196168 2.557 3.983 8.208 -0.0167 -1.2334 -0.3649 13198TIP3 H296169 2.675 3.888 8.213 0.3713 -0.7416 -0.0814 13199TIP3 OH296170 10.857 0.150 9.187 0.4490 0.0032 0.3356 13199TIP3 H196171 10.899 0.070 9.156 3.4908 1.1309 1.2551 13199TIP3 H296172 10.866 0.147 9.282 -0.7437 0.8011 0.5043 13200TIP3 OH296173 9.561 8.003 1.277 -0.1430 0.4774 0.2942 13200TIP3 H196174 9.606 8.057 1.213 1.3516 -0.3295 0.6044 13200TIP3 H296175 9.576 8.046 1.361 -1.8874 1.4001 0.1702 13201TIP3 OH296176 8.991 3.398 11.064 0.0285 0.1810 -0.0182 13201TIP3 H196177 9.014 3.318 11.017 0.6284 0.2564 0.1364 13201TIP3 H296178 8.896 3.394 11.074 -0.0284 -0.1416 -0.6765 13202TIP3 OH296179 9.363 3.594 11.890 0.6152 -0.0270 0.3131 13202TIP3 H196180 9.339 3.675 11.845 1.7230 -0.0481 -0.3515 13202TIP3 H296181 9.458 3.597 11.894 0.9570 -2.7150 -2.5161 13203TIP3 OH296182 6.182 6.307 9.022 -0.0412 0.1760 -0.3698 13203TIP3 H196183 6.243 6.243 8.984 0.0179 0.3471 -0.5664 13203TIP3 H296184 6.217 6.392 8.995 -1.5623 0.2480 -2.3863 13204TIP3 OH296185 5.916 8.689 1.259 -0.3090 -0.6740 -0.1898 13204TIP3 H196186 5.923 8.625 1.188 -1.1345 -0.5076 -0.4307 13204TIP3 H296187 5.826 8.682 1.289 0.0718 -0.8667 0.9797 13205TIP3 OH296188 8.478 8.630 9.194 -0.3428 0.3484 0.1457 13205TIP3 H196189 8.383 8.622 9.183 -0.5336 3.4090 -1.2594 13205TIP3 H296190 8.489 8.676 9.278 -0.2077 1.2507 -0.3539 13206TIP3 OH296191 0.862 5.386 3.183 -0.1712 -0.3557 0.2270 13206TIP3 H196192 0.902 5.371 3.268 0.1051 1.1056 0.3797 13206TIP3 H296193 0.768 5.382 3.200 -0.1173 -0.0753 0.6095 13207TIP3 OH296194 4.177 6.113 2.319 -0.4237 0.1748 -0.2329 13207TIP3 H196195 4.243 6.148 2.378 -1.8421 1.7954 0.4798 13207TIP3 H296196 4.214 6.125 2.232 1.3759 -1.5706 0.2069 13208TIP3 OH296197 5.741 11.011 2.028 0.3231 -0.0928 -0.0873 13208TIP3 H196198 5.695 10.928 2.034 1.0041 -0.6478 -1.9324 13208TIP3 H296199 5.819 10.992 1.976 0.7751 1.5855 -0.0977 13209TIP3 OH296200 8.241 3.892 3.156 0.1324 0.9798 -0.4715 13209TIP3 H196201 8.283 3.938 3.229 1.8467 0.3648 -1.0318 13209TIP3 H296202 8.309 3.835 3.121 -1.8357 -1.9803 0.1282 13210TIP3 OH296203 1.386 11.272 10.339 -0.1852 0.0851 -0.6912 13210TIP3 H196204 1.439 11.265 10.418 0.1368 -0.1349 -0.9185 13210TIP3 H296205 1.393 11.364 10.313 1.3864 -0.2324 -1.5777 13211TIP3 OH296206 9.091 7.593 11.002 0.4557 0.0596 -0.0046 13211TIP3 H196207 9.174 7.544 11.002 0.3489 -0.2212 -2.0463 13211TIP3 H296208 9.044 7.559 10.926 -0.5500 1.8393 -0.2258 13212TIP3 OH296209 5.252 0.486 4.816 -0.2111 0.1362 0.4092 13212TIP3 H196210 5.252 0.391 4.826 -0.8894 -0.1517 -1.8390 13212TIP3 H296211 5.338 0.513 4.849 0.3603 -1.3661 0.2383 13213TIP3 OH296212 10.956 9.852 8.889 -0.4157 -0.4473 0.1849 13213TIP3 H196213 11.011 9.854 8.968 0.4620 -0.9212 -0.4025 13213TIP3 H296214 10.955 9.943 8.858 1.3702 -0.6955 -0.6917 13214TIP3 OH296215 8.437 2.213 0.141 -0.4497 -0.2334 -0.4433 13214TIP3 H196216 8.488 2.218 0.060 -0.1478 4.0301 -0.2617 13214TIP3 H296217 8.364 2.274 0.125 -1.3081 -0.5763 1.9068 13215TIP3 OH296218 7.484 6.482 9.014 -0.2115 -0.1624 0.1575 13215TIP3 H196219 7.437 6.402 9.039 0.9830 -1.2861 -1.0826 13215TIP3 H296220 7.509 6.522 9.098 -2.9406 0.2822 0.8663 13216TIP3 OH296221 0.112 0.949 8.628 0.2517 0.1941 -0.3208 13216TIP3 H196222 0.040 1.008 8.606 2.1077 2.7060 0.0087 13216TIP3 H296223 0.110 0.882 8.559 -3.1851 -0.7124 0.4328 13217TIP3 OH296224 2.930 2.198 12.316 -0.2711 -0.4385 0.3889 13217TIP3 H196225 2.909 2.107 12.297 -0.5376 -0.6365 1.5753 13217TIP3 H296226 2.936 2.202 12.411 1.3949 0.4242 0.2879 13218TIP3 OH296227 2.141 7.602 1.022 -0.4990 -0.0987 0.1249 13218TIP3 H196228 2.141 7.551 0.941 -0.1468 1.3294 -0.8106 13218TIP3 H296229 2.224 7.580 1.064 -1.5844 -2.4698 1.2252 13219TIP3 OH296230 0.348 0.624 3.693 0.0693 0.4381 -0.1825 13219TIP3 H196231 0.377 0.710 3.661 2.2654 0.2176 0.9955 13219TIP3 H296232 0.346 0.569 3.614 -0.0610 1.2433 -0.7545 13220TIP3 OH296233 9.741 2.614 1.559 0.0371 0.0974 0.1332 13220TIP3 H196234 9.651 2.641 1.577 -0.1580 0.3018 -1.0659 13220TIP3 H296235 9.749 2.618 1.464 1.0722 -0.7141 0.1628 13221TIP3 OH296236 7.777 9.244 12.687 -0.5042 0.0040 -0.1862 13221TIP3 H196237 7.845 9.232 12.753 2.7166 0.6080 -3.0570 13221TIP3 H296238 7.748 9.155 12.666 -0.9346 -0.2417 1.3794 13222TIP3 OH296239 0.493 6.517 3.053 -0.3526 -0.5798 0.0994 13222TIP3 H196240 0.478 6.609 3.030 1.1200 -0.5593 -0.9561 13222TIP3 H296241 0.534 6.520 3.139 -0.0882 -0.2227 -0.0377 13223TIP3 OH296242 4.987 7.154 10.450 0.1571 0.2850 0.1974 13223TIP3 H196243 4.964 7.063 10.468 -1.5044 0.8302 1.1264 13223TIP3 H296244 5.035 7.182 10.528 0.3421 0.3094 0.0744 13224TIP3 OH296245 9.478 0.632 3.842 -0.0965 -0.0476 0.0267 13224TIP3 H196246 9.454 0.625 3.934 0.3814 -0.6225 0.1117 13224TIP3 H296247 9.523 0.716 3.836 -0.0018 -0.0744 0.3454 13225TIP3 OH296248 0.856 6.003 4.025 0.7034 -0.0539 0.0401 13225TIP3 H196249 0.770 6.017 4.066 -0.1637 -1.1869 -1.2718 13225TIP3 H296250 0.917 6.000 4.098 -0.3274 1.0420 0.9982 13226TIP3 OH296251 9.150 1.070 3.178 0.5482 -0.5392 0.1083 13226TIP3 H196252 9.090 1.126 3.130 0.6353 -1.6016 -1.2980 13226TIP3 H296253 9.173 1.121 3.256 -2.2802 -0.1659 0.8067 13227TIP3 OH296254 11.522 11.178 11.268 0.4350 0.0528 -0.1485 13227TIP3 H196255 11.439 11.163 11.313 0.1939 1.1819 -0.1998 13227TIP3 H296256 11.584 11.122 11.315 -0.2562 -0.4652 0.1765 13228TIP3 OH296257 11.054 11.738 1.694 -0.1158 0.5777 0.2105 13228TIP3 H196258 11.031 11.718 1.603 2.7236 2.7731 -1.1723 13228TIP3 H296259 10.992 11.806 1.719 -0.5803 0.3504 -0.2838 13229TIP3 OH296260 11.840 8.250 8.324 0.1872 -0.5557 -0.0798 13229TIP3 H196261 11.810 8.197 8.397 0.8090 -2.3719 -1.0781 13229TIP3 H296262 11.764 8.257 8.266 -0.2686 0.7755 0.6593 13230TIP3 OH296263 0.874 10.275 11.988 0.4764 0.5747 0.4843 13230TIP3 H196264 0.829 10.191 12.001 0.3927 0.7003 0.9975 13230TIP3 H296265 0.885 10.281 11.893 1.7809 -0.7150 0.5061 13231TIP3 OH296266 11.271 3.342 12.561 -0.0707 0.6156 -0.1627 13231TIP3 H196267 11.215 3.273 12.527 0.4366 0.4588 -0.6859 13231TIP3 H296268 11.242 3.354 12.652 -0.5285 0.1052 -0.2397 13232TIP3 OH296269 2.995 4.707 1.986 -0.4649 0.0434 0.4686 13232TIP3 H196270 2.953 4.787 2.020 -0.9981 -0.4577 1.0057 13232TIP3 H296271 3.008 4.725 1.893 -4.0574 -0.6447 -0.3074 13233TIP3 OH296272 5.585 4.928 9.357 0.0271 -0.4546 0.1037 13233TIP3 H196273 5.617 4.849 9.314 0.5079 0.6179 -1.6054 13233TIP3 H296274 5.567 4.989 9.285 0.9396 1.4441 1.4087 13234TIP3 OH296275 6.840 0.234 7.949 0.3622 -0.0529 0.2503 13234TIP3 H196276 6.870 0.144 7.937 0.7849 0.1007 0.1305 13234TIP3 H296277 6.771 0.228 8.015 -1.7137 -0.8657 -1.8324 13235TIP3 OH296278 1.682 7.315 8.251 0.3477 -0.2018 0.0758 13235TIP3 H196279 1.691 7.264 8.170 -0.7540 -0.7785 0.2972 13235TIP3 H296280 1.712 7.255 8.319 0.5262 0.0025 0.1758 13236TIP3 OH296281 8.229 3.325 9.454 0.0887 -0.3872 -0.1751 13236TIP3 H196282 8.197 3.235 9.467 -0.4394 -0.1059 0.5578 13236TIP3 H296283 8.149 3.376 9.439 0.2975 0.1319 0.4754 13237TIP3 OH296284 2.430 6.641 12.674 0.1482 0.1846 -0.0525 13237TIP3 H196285 2.518 6.615 12.646 -0.3200 -0.3764 -1.0850 13237TIP3 H296286 2.444 6.710 12.739 1.3462 0.2965 -0.4109 13238TIP3 OH296287 4.500 2.713 2.773 0.3179 0.1703 -0.2037 13238TIP3 H196288 4.435 2.777 2.805 -0.0997 -0.5474 0.4248 13238TIP3 H296289 4.453 2.630 2.774 1.3515 -0.4242 0.5972 13239TIP3 OH296290 1.579 1.835 3.166 -0.4669 -0.0658 -0.2858 13239TIP3 H196291 1.635 1.781 3.222 -1.2363 -0.4706 0.1259 13239TIP3 H296292 1.526 1.772 3.118 -2.1482 0.2856 0.9966 13240TIP3 OH296293 7.136 10.871 11.359 0.4567 0.0011 -0.7138 13240TIP3 H196294 7.140 10.900 11.267 1.0886 1.0769 -0.3653 13240TIP3 H296295 7.202 10.803 11.365 1.2720 0.7652 -0.7871 13241TIP3 OH296296 4.512 2.998 3.083 -0.2780 0.4459 -0.1564 13241TIP3 H196297 4.571 2.934 3.123 0.1576 -0.0505 -1.5432 13241TIP3 H296298 4.534 3.080 3.127 -0.3500 -0.2048 1.1502 13242TIP3 OH296299 6.660 10.268 1.213 1.1935 -0.4868 -0.0060 13242TIP3 H196300 6.638 10.308 1.129 -0.4346 -0.2656 0.4927 13242TIP3 H296301 6.735 10.319 1.244 -0.4758 1.9151 0.3593 13243TIP3 OH296302 7.479 11.608 2.041 -0.1965 -0.0327 -0.0414 13243TIP3 H196303 7.522 11.580 2.122 0.3889 -1.4190 -0.8083 13243TIP3 H296304 7.400 11.554 2.036 -1.0056 1.0660 0.3089 13244TIP3 OH296305 9.249 0.555 0.915 0.3585 0.2827 -0.1898 13244TIP3 H196306 9.157 0.540 0.936 0.6670 0.1738 1.1769 13244TIP3 H296307 9.294 0.478 0.949 1.2111 1.3568 1.2439 13245TIP3 OH296308 6.839 1.446 9.883 0.3496 -0.0428 0.3824 13245TIP3 H196309 6.832 1.541 9.873 0.1084 -0.2299 -1.6839 13245TIP3 H296310 6.819 1.430 9.975 -1.6111 1.7489 0.3625 13246TIP3 OH296311 7.256 10.309 12.845 -0.5983 -0.4799 -0.2234 13246TIP3 H196312 7.161 10.321 12.837 -0.5514 0.2217 0.2131 13246TIP3 H296313 7.287 10.389 12.886 0.0901 -1.0229 0.3432 13247TIP3 OH296314 6.897 2.013 9.744 0.5344 -0.1599 0.1018 13247TIP3 H196315 6.810 2.028 9.781 0.7133 -0.7665 0.7947 13247TIP3 H296316 6.882 1.947 9.676 0.0602 1.6173 -1.6050 13248TIP3 OH296317 3.151 7.937 0.747 0.7672 0.2194 0.3239 13248TIP3 H196318 3.246 7.929 0.753 0.6553 -1.8430 -0.0434 13248TIP3 H296319 3.125 7.972 0.832 1.6575 -1.5646 1.3904 13249TIP3 OH296320 10.736 6.179 10.012 0.6419 -0.1630 -0.0812 13249TIP3 H196321 10.797 6.143 9.948 -0.1966 -0.1277 -0.9238 13249TIP3 H296322 10.699 6.103 10.056 -1.3447 -0.4319 -2.0563 13250TIP3 OH296323 1.258 3.981 12.510 -0.0107 -0.0037 -0.0957 13250TIP3 H196324 1.322 3.931 12.560 -0.0519 -0.5601 -0.5911 13250TIP3 H296325 1.177 3.975 12.562 -0.0077 -0.4278 -0.1332 13251TIP3 OH296326 4.845 4.096 11.565 0.2112 -0.2380 0.0230 13251TIP3 H196327 4.920 4.080 11.509 1.4632 1.1977 1.2072 13251TIP3 H296328 4.781 4.139 11.508 1.7224 1.8372 -0.2267 13252TIP3 OH296329 4.704 3.451 3.895 -0.1045 -0.5689 0.4357 13252TIP3 H196330 4.724 3.493 3.978 -2.3732 0.2399 0.6522 13252TIP3 H296331 4.652 3.374 3.919 1.2447 -1.7036 -0.1430 13253TIP3 OH296332 2.605 10.934 11.346 -0.0230 0.1317 0.3724 13253TIP3 H196333 2.531 10.890 11.388 0.5853 -0.4791 0.8099 13253TIP3 H296334 2.585 10.929 11.252 -1.4250 1.5759 0.5454 13254TIP3 OH296335 2.426 5.046 8.077 -0.4894 0.0796 -1.1455 13254TIP3 H196336 2.409 4.964 8.123 0.4919 0.4060 -0.1414 13254TIP3 H296337 2.343 5.066 8.033 -0.5017 -1.8472 -2.1081 13255TIP3 OH296338 10.998 7.843 3.438 -0.3061 0.5703 -0.0719 13255TIP3 H196339 11.089 7.869 3.422 -0.6205 0.7078 -1.8893 13255TIP3 H296340 10.948 7.893 3.374 -1.8780 1.7306 1.9803 13256TIP3 OH296341 5.067 6.459 9.251 -0.0120 -0.0053 -0.0712 13256TIP3 H196342 4.995 6.442 9.312 -0.3056 1.8115 0.1474 13256TIP3 H296343 5.024 6.466 9.165 0.0403 -0.0277 -0.0986 13257TIP3 OH296344 0.807 8.412 9.963 0.4501 0.3882 -0.4266 13257TIP3 H196345 0.726 8.409 10.014 0.1024 -0.8135 -1.0260 13257TIP3 H296346 0.797 8.488 9.906 -0.4963 -0.0498 -0.8616 13258TIP3 OH296347 10.823 7.528 10.907 -0.6244 0.3186 -0.1795 13258TIP3 H196348 10.874 7.554 10.984 0.4725 -0.4072 -0.6257 13258TIP3 H296349 10.869 7.570 10.834 -0.3475 -0.7601 -0.6418 13259TIP3 OH296350 -0.016 6.984 11.590 0.3529 0.2176 0.3796 13259TIP3 H196351 0.001 6.890 11.601 -0.5929 0.0730 0.6657 13259TIP3 H296352 0.047 7.011 11.522 0.3269 -0.7200 -0.0402 13260TIP3 OH296353 8.774 11.369 0.772 0.4034 0.0677 0.4888 13260TIP3 H196354 8.692 11.416 0.785 0.6111 0.5682 0.0131 13260TIP3 H296355 8.841 11.425 0.812 0.7286 0.4655 -0.5995 13261TIP3 OH296356 9.374 8.391 0.500 0.1492 -0.1152 -0.1841 13261TIP3 H196357 9.414 8.447 0.433 -2.0756 1.2386 -0.5074 13261TIP3 H296358 9.291 8.363 0.462 -0.7648 -0.0734 1.6374 13262TIP3 OH296359 11.304 0.234 2.895 -0.4682 -0.3116 -0.3664 13262TIP3 H196360 11.272 0.209 2.982 0.2263 -0.0871 -0.0387 13262TIP3 H296361 11.225 0.260 2.847 -0.5648 4.1704 1.6788 13263TIP3 OH296362 5.117 7.769 10.121 0.0726 -0.9691 -0.4073 13263TIP3 H196363 5.112 7.777 10.216 -2.0463 0.1813 -0.5482 13263TIP3 H296364 5.206 7.796 10.098 0.6397 -1.3676 1.2362 13264TIP3 OH296365 2.521 4.914 11.130 0.2055 0.4645 0.5281 13264TIP3 H196366 2.479 4.917 11.216 -0.8325 1.5452 0.0118 13264TIP3 H296367 2.594 4.976 11.137 -1.7895 3.0645 -0.2781 13265TIP3 OH296368 9.084 7.640 2.438 -0.2134 -0.4849 -0.1980 13265TIP3 H196369 9.104 7.697 2.364 -0.2853 -0.3335 -0.1031 13265TIP3 H296370 9.087 7.551 2.403 2.3489 -0.6167 0.1438 13266TIP3 OH296371 3.592 6.105 11.839 0.5233 0.1318 0.4962 13266TIP3 H196372 3.535 6.028 11.845 0.3210 0.2472 0.0608 13266TIP3 H296373 3.635 6.109 11.924 2.6602 -2.1021 -0.3702 13267TIP3 OH296374 7.459 4.203 0.404 0.2091 0.0691 -0.0354 13267TIP3 H196375 7.388 4.252 0.445 -1.7338 -2.7495 0.2539 13267TIP3 H296376 7.494 4.148 0.474 1.1138 -0.2673 -0.7287 13268TIP3 OH296377 10.332 11.550 9.432 0.3520 -0.5678 -0.8750 13268TIP3 H196378 10.421 11.574 9.459 0.3689 -1.4534 -0.0842 13268TIP3 H296379 10.343 11.501 9.351 0.3925 1.1032 -1.9509 13269TIP3 OH296380 4.752 3.950 2.068 0.0531 -0.0157 0.1362 13269TIP3 H196381 4.795 3.995 2.141 -0.1258 1.8389 -0.8336 13269TIP3 H296382 4.671 3.999 2.055 0.2776 -0.0556 -1.5527 13270TIP3 OH296383 10.588 7.872 1.079 0.3335 -0.3248 0.5428 13270TIP3 H196384 10.653 7.822 1.030 0.1206 -0.4901 0.4253 13270TIP3 H296385 10.519 7.808 1.099 -0.9592 0.3564 -1.4030 13271TIP3 OH296386 1.683 11.318 12.689 -0.0401 0.1870 -0.0782 13271TIP3 H196387 1.613 11.259 12.659 1.1078 -0.2029 -2.2338 13271TIP3 H296388 1.640 11.377 12.751 -2.3652 0.1638 -1.5246 13272TIP3 OH296389 1.020 11.808 9.356 0.2456 0.1462 -0.2419 13272TIP3 H196390 1.068 11.743 9.304 -0.3915 -0.4509 -0.1046 13272TIP3 H296391 0.950 11.838 9.299 1.6324 2.1291 -0.9790 13273TIP3 OH296392 4.241 0.546 11.204 0.5445 0.1246 -0.0161 13273TIP3 H196393 4.193 0.586 11.131 0.1337 2.1834 1.2806 13273TIP3 H296394 4.333 0.549 11.177 0.2191 -1.7155 -1.5540 13274TIP3 OH296395 1.023 11.761 0.441 -0.4297 -0.2341 0.0249 13274TIP3 H196396 1.021 11.728 0.351 -1.4047 -0.2450 0.0332 13274TIP3 H296397 1.030 11.856 0.432 -3.2692 0.0379 -0.1768 13275TIP3 OH296398 4.434 9.820 10.037 0.5132 0.1929 0.6567 13275TIP3 H196399 4.505 9.826 10.101 -0.4007 2.4387 1.5420 13275TIP3 H296400 4.398 9.908 10.032 0.5521 0.1462 -3.0210 13276TIP3 OH296401 10.484 8.690 1.874 -0.1154 0.0684 0.0036 13276TIP3 H196402 10.433 8.756 1.827 0.1704 -0.2758 -0.8201 13276TIP3 H296403 10.575 8.715 1.857 0.0031 0.4002 1.0589 13277TIP3 OH296404 9.959 6.072 12.524 0.3667 0.8384 -0.2941 13277TIP3 H196405 10.037 6.042 12.572 0.3456 -0.0024 -0.7750 13277TIP3 H296406 9.992 6.100 12.439 0.3702 2.1127 0.1027 13278TIP3 OH296407 9.249 10.517 9.275 0.0985 0.2606 -0.0344 13278TIP3 H196408 9.221 10.596 9.321 2.3444 1.3430 -0.3746 13278TIP3 H296409 9.284 10.549 9.192 1.9203 -0.9464 0.2084 13279TIP3 OH296410 0.853 11.295 9.514 0.0982 0.1387 -0.2751 13279TIP3 H196411 0.910 11.219 9.506 0.0399 0.2458 -2.0837 13279TIP3 H296412 0.764 11.258 9.518 0.1532 0.0630 0.2995 13280TIP3 OH296413 4.000 11.623 11.076 -0.0967 -0.2963 -0.3862 13280TIP3 H196414 3.937 11.678 11.030 2.5297 1.4315 -2.1543 13280TIP3 H296415 3.964 11.616 11.165 -2.7666 0.5060 -1.2939 13281TIP3 OH296416 0.448 10.886 3.103 -0.2929 0.1450 -0.2432 13281TIP3 H196417 0.420 10.864 3.192 -0.8320 1.2668 -0.1160 13281TIP3 H296418 0.543 10.879 3.105 -0.3375 -0.3828 0.2638 13282TIP3 OH296419 9.863 6.288 8.983 -0.1972 -0.5343 0.1795 13282TIP3 H196420 9.903 6.202 8.968 0.7490 -0.1210 0.2523 13282TIP3 H296421 9.935 6.342 9.018 -0.5096 0.5801 -0.8376 13283TIP3 OH296422 2.803 8.430 11.263 0.4770 -0.4814 0.3817 13283TIP3 H196423 2.793 8.378 11.343 -0.3107 -0.3809 0.3524 13283TIP3 H296424 2.840 8.513 11.292 0.0027 -0.3691 0.6762 13284TIP3 OH296425 0.897 4.062 3.898 0.0531 -0.0060 0.2169 13284TIP3 H196426 0.935 4.049 3.985 -0.5251 0.8162 0.5924 13284TIP3 H296427 0.827 4.125 3.910 -0.8196 -0.7644 -0.6473 13285TIP3 OH296428 6.444 4.845 8.897 -0.4112 -0.0889 0.6900 13285TIP3 H196429 6.366 4.793 8.917 0.4832 -1.8312 -0.1007 13285TIP3 H296430 6.447 4.848 8.801 -0.3629 1.3628 0.7125 13286TIP3 OH296431 7.190 6.034 1.862 -0.5653 0.3239 0.1063 13286TIP3 H196432 7.202 6.078 1.947 1.1805 2.2186 -1.0378 13286TIP3 H296433 7.277 6.001 1.840 -0.5855 1.3659 -1.6977 13287TIP3 OH296434 5.222 2.543 1.397 0.1419 -0.3825 -0.3901 13287TIP3 H196435 5.130 2.551 1.424 0.3488 -0.9357 0.5264 13287TIP3 H296436 5.267 2.511 1.475 0.9288 -1.1936 -1.1545 13288TIP3 OH296437 7.389 7.436 2.072 -0.6073 0.6442 -0.3214 13288TIP3 H196438 7.431 7.429 2.158 -0.8815 -0.5617 -0.2678 13288TIP3 H296439 7.296 7.429 2.091 -0.7570 1.6642 -0.6063 13289TIP3 OH296440 8.138 8.177 11.349 -0.1618 0.1617 0.2236 13289TIP3 H196441 8.221 8.197 11.305 0.6259 -0.9745 1.1100 13289TIP3 H296442 8.165 8.145 11.436 -1.5807 0.6034 0.8449 13290TIP3 OH296443 4.933 1.287 4.079 0.3499 0.1204 -0.4910 13290TIP3 H196444 4.889 1.202 4.088 2.2277 -1.0836 -1.7220 13290TIP3 H296445 4.901 1.322 3.996 0.8203 -0.2228 -0.8269 13291TIP3 OH296446 7.663 9.925 0.078 0.3674 0.2524 0.5071 13291TIP3 H196447 7.666 9.835 0.112 -1.0412 0.6204 1.6644 13291TIP3 H296448 7.727 9.973 0.130 0.5465 0.1101 0.4218 13292TIP3 OH296449 0.838 9.252 8.994 0.5621 0.2403 0.2209 13292TIP3 H196450 0.920 9.301 8.981 1.7613 -1.8395 -0.6135 13292TIP3 H296451 0.771 9.305 8.952 1.8328 1.0922 -0.7909 13293TIP3 OH296452 9.473 2.398 1.891 0.2386 -0.5625 0.3725 13293TIP3 H196453 9.380 2.420 1.891 0.5221 0.7578 -0.4282 13293TIP3 H296454 9.480 2.320 1.837 -0.3465 -0.3864 0.0340 13294TIP3 OH296455 3.542 0.150 0.378 -0.2138 -0.2781 -0.4141 13294TIP3 H196456 3.480 0.210 0.420 0.0605 -0.8262 0.8318 13294TIP3 H296457 3.531 0.068 0.426 2.8146 0.1017 1.1783 13295TIP3 OH296458 7.519 1.189 3.520 -0.5281 -0.4011 0.0464 13295TIP3 H196459 7.539 1.240 3.441 -1.3286 -0.0063 0.0850 13295TIP3 H296460 7.480 1.253 3.580 -0.2253 -0.7696 0.6394 13296TIP3 OH296461 4.951 10.008 4.197 -0.0993 -0.5242 0.1901 13296TIP3 H196462 5.012 9.966 4.137 -1.3316 -0.8773 -0.8776 13296TIP3 H296463 4.962 9.962 4.280 1.0335 -0.5956 0.0155 13297TIP3 OH296464 3.882 1.899 12.756 0.6633 -0.1793 0.5764 13297TIP3 H196465 3.957 1.892 12.698 1.2370 -0.7707 1.3742 13297TIP3 H296466 3.808 1.867 12.703 1.2990 -1.4253 0.3945 13298TIP3 OH296467 0.156 7.012 0.619 -0.4186 0.0026 -0.1228 13298TIP3 H196468 0.206 6.942 0.576 -0.0969 -0.0168 0.2787 13298TIP3 H296469 0.197 7.093 0.590 -0.7709 0.0298 -0.5622 13299TIP3 OH296470 11.091 10.983 12.888 -0.4830 0.1901 0.7050 13299TIP3 H196471 11.151 10.944 12.952 -0.1588 -0.0197 0.2815 13299TIP3 H296472 11.038 10.910 12.856 -0.3893 0.2248 0.4628 13300TIP3 OH296473 7.164 11.180 11.257 -0.0900 0.0126 0.0997 13300TIP3 H196474 7.133 11.263 11.219 1.6370 -0.0453 -1.6223 13300TIP3 H296475 7.105 11.164 11.330 -2.3882 1.2049 -1.3496 13301TIP3 OH296476 0.093 1.756 12.643 0.2721 -0.1231 0.0713 13301TIP3 H196477 0.014 1.752 12.589 0.6104 0.5621 -0.4886 13301TIP3 H296478 0.165 1.749 12.581 0.6980 -3.2506 0.7724 13302TIP3 OH296479 7.843 10.756 10.798 -0.1335 -0.3526 0.1716 13302TIP3 H196480 7.867 10.773 10.707 0.6628 0.6716 0.5593 13302TIP3 H296481 7.842 10.660 10.805 0.5144 -0.4353 -0.7182 13303TIP3 OH296482 1.761 2.370 4.561 -0.2776 -0.4910 -0.1227 13303TIP3 H196483 1.725 2.459 4.549 -0.4928 -0.6207 -0.4628 13303TIP3 H296484 1.816 2.377 4.638 0.0466 0.0458 -0.3947 13304TIP3 OH296485 10.324 11.194 0.938 0.1832 -0.2262 -0.0515 13304TIP3 H196486 10.249 11.162 0.889 -0.7217 2.2461 -0.3928 13304TIP3 H296487 10.347 11.121 0.996 0.0663 -2.5206 -2.6532 13305TIP3 OH296488 2.172 8.678 0.659 0.4662 -0.5693 0.1370 13305TIP3 H196489 2.233 8.605 0.669 1.2092 0.1598 1.1423 13305TIP3 H296490 2.164 8.689 0.565 2.0249 -0.6016 -0.0394 13306TIP3 OH296491 5.137 8.451 12.625 -0.3774 0.3995 -0.5225 13306TIP3 H196492 5.139 8.478 12.533 0.6433 -1.3664 -1.0688 13306TIP3 H296493 5.126 8.356 12.622 0.4918 0.2049 1.1591 13307TIP3 OH296494 4.739 3.540 10.030 -0.6453 -0.4974 0.0488 13307TIP3 H196495 4.795 3.548 10.108 -1.5463 0.9404 0.5914 13307TIP3 H296496 4.780 3.471 9.978 1.3750 0.1884 0.6326 13308TIP3 OH296497 4.362 3.889 12.030 -0.0470 -0.5424 0.1297 13308TIP3 H196498 4.375 3.906 12.124 3.7424 0.1055 -0.3347 13308TIP3 H296499 4.433 3.937 11.987 -2.1038 -0.1762 -3.2060 13309TIP3 OH296500 5.498 6.895 12.431 -0.0660 0.1012 0.3592 13309TIP3 H196501 5.451 6.812 12.442 1.6429 -1.1123 -0.7864 13309TIP3 H296502 5.430 6.960 12.419 -1.4807 -1.1079 1.4313 13310TIP3 OH296503 0.955 10.526 12.376 -0.5251 0.3291 0.3784 13310TIP3 H196504 0.909 10.505 12.458 -0.4991 -0.1015 0.2823 13310TIP3 H296505 0.916 10.468 12.311 0.2560 -0.1459 0.3262 13311TIP3 OH296506 0.995 11.805 12.154 0.1266 0.4376 0.4313 13311TIP3 H196507 0.963 11.880 12.104 -0.9275 -0.4848 -0.3244 13311TIP3 H296508 0.982 11.730 12.096 1.2686 -0.3265 1.1241 13312TIP3 OH296509 11.144 5.496 11.930 0.1100 0.3323 -0.3805 13312TIP3 H196510 11.184 5.421 11.973 -2.3000 -0.8955 -0.1414 13312TIP3 H296511 11.095 5.541 11.999 -0.6764 0.5534 -1.0610 13313TIP3 OH296512 7.780 1.442 9.654 0.4632 -0.1885 0.6702 13313TIP3 H196513 7.711 1.426 9.590 -0.8553 2.0879 1.4186 13313TIP3 H296514 7.861 1.423 9.608 -0.5060 0.2516 -1.2896 13314TIP3 OH296515 7.502 7.757 3.463 -0.1533 0.6612 0.0315 13314TIP3 H196516 7.532 7.709 3.540 0.2050 1.2686 0.2831 13314TIP3 H296517 7.562 7.730 3.393 -2.4449 -2.4141 -0.9251 13315TIP3 OH296518 6.749 2.322 3.819 0.0965 -0.3274 -0.2030 13315TIP3 H196519 6.774 2.274 3.898 1.2189 1.1999 0.4287 13315TIP3 H296520 6.830 2.327 3.768 -0.2516 0.0248 -0.7274 13316TIP3 OH296521 10.928 2.619 0.066 0.6007 -0.2652 -0.5266 13316TIP3 H196522 10.928 2.571 -0.017 1.1018 -1.0909 -0.0617 13316TIP3 H296523 11.004 2.585 0.113 1.6249 1.7442 -0.6093 13317TIP3 OH296524 0.247 2.296 7.922 -0.3099 0.0439 -0.4365 13317TIP3 H196525 0.203 2.225 7.969 1.6761 -1.0447 -0.1297 13317TIP3 H296526 0.260 2.262 7.834 0.1633 0.2369 -0.4441 13318TIP3 OH296527 3.313 1.995 11.841 -0.1606 0.6905 0.1169 13318TIP3 H196528 3.228 2.033 11.864 0.0580 0.5366 1.2457 13318TIP3 H296529 3.375 2.066 11.856 0.0413 0.4355 0.5098 13319TIP3 OH296530 7.947 5.995 1.200 0.2630 -0.0642 -0.0631 13319TIP3 H196531 7.941 5.973 1.293 -1.4942 -1.3620 -0.4469 13319TIP3 H296532 8.021 5.944 1.168 -1.3086 -2.4642 -0.0781 13320TIP3 OH296533 11.279 6.898 4.110 0.4236 0.3383 -0.2639 13320TIP3 H196534 11.231 6.953 4.048 0.8137 -1.2642 -2.0764 13320TIP3 H296535 11.338 6.959 4.155 -1.3674 1.8858 0.0876 13321TIP3 OH296536 6.038 0.328 0.343 0.0145 -0.1669 0.0354 13321TIP3 H196537 6.128 0.353 0.323 -0.5687 0.6837 -1.6498 13321TIP3 H296538 5.985 0.401 0.313 -1.3263 -1.1471 -0.0765 13322TIP3 OH296539 11.818 5.188 10.409 0.1429 0.1953 0.5058 13322TIP3 H196540 11.879 5.116 10.397 0.2572 0.2869 0.5355 13322TIP3 H296541 11.818 5.234 10.325 1.1579 1.0031 0.9340 13323TIP3 OH296542 6.077 9.918 3.493 -0.6131 0.2135 0.2531 13323TIP3 H196543 6.015 9.969 3.546 -1.0205 -0.5026 0.4846 13323TIP3 H296544 6.025 9.889 3.417 -0.1713 0.7960 -0.2834 13324TIP3 OH296545 7.504 1.466 2.921 -0.3959 -1.1872 0.3564 13324TIP3 H196546 7.468 1.503 2.841 1.6996 -0.9142 -0.5133 13324TIP3 H296547 7.462 1.515 2.992 0.2637 0.9938 -0.6846 13325TIP3 OH296548 2.909 6.031 10.457 -0.1089 0.0583 0.5247 13325TIP3 H196549 2.938 6.070 10.539 -1.5153 -0.2613 1.1874 13325TIP3 H296550 2.855 5.957 10.483 -1.9533 0.9302 -0.6521 13326TIP3 OH296551 2.289 9.520 2.169 0.0622 -0.2327 0.1827 13326TIP3 H196552 2.195 9.521 2.152 0.1379 0.4658 -0.2703 13326TIP3 H296553 2.325 9.578 2.102 0.4924 1.9179 2.1489 13327TIP3 OH296554 11.188 9.137 11.260 -0.2742 -0.5136 0.2897 13327TIP3 H196555 11.276 9.158 11.228 -0.0385 -1.0358 0.5790 13327TIP3 H296556 11.171 9.049 11.226 -0.9758 -0.1486 -0.3493 13328TIP3 OH296557 2.547 4.935 3.290 0.1260 0.1164 -0.1393 13328TIP3 H196558 2.519 4.845 3.274 -0.9133 0.5911 -1.1691 13328TIP3 H296559 2.617 4.951 3.226 -0.3237 0.3168 -0.5899 13329TIP3 OH296560 8.762 0.355 0.379 -0.0495 0.3298 -0.0226 13329TIP3 H196561 8.696 0.367 0.448 0.0542 -1.0552 0.3544 13329TIP3 H296562 8.717 0.304 0.312 0.0914 0.9932 -0.6283 13330TIP3 OH296563 11.247 10.774 8.569 -0.2542 0.3681 0.0038 13330TIP3 H196564 11.220 10.740 8.483 3.7905 0.9570 -1.7294 13330TIP3 H296565 11.213 10.863 8.571 -1.7544 -0.1685 -0.2263 13331TIP3 OH296566 8.103 4.069 12.745 0.0100 -0.1387 -0.7790 13331TIP3 H196567 8.150 4.136 12.698 -1.1768 -0.8983 -3.2304 13331TIP3 H296568 8.139 3.986 12.713 -2.1029 -0.7142 -1.9218 13332TIP3 OH296569 7.573 8.741 2.715 0.5185 -0.3345 -0.2924 13332TIP3 H196570 7.646 8.765 2.658 1.1546 0.0198 0.6528 13332TIP3 H296571 7.520 8.821 2.721 -0.2120 -0.7152 -1.3303 13333TIP3 OH296572 0.278 3.991 4.099 -0.2035 0.2338 -0.3243 13333TIP3 H196573 0.310 3.962 4.184 -0.0124 0.4374 -0.3254 13333TIP3 H296574 0.350 3.974 4.038 0.7488 2.6107 0.0316 13334TIP3 OH296575 2.006 5.523 0.740 -0.7236 1.0096 -0.2245 13334TIP3 H196576 2.027 5.438 0.703 -0.0935 1.0090 0.1404 13334TIP3 H296577 2.089 5.557 0.773 -0.3086 3.0482 -2.9616 13335TIP3 OH296578 1.312 2.149 1.728 0.0187 0.0794 0.6395 13335TIP3 H196579 1.273 2.082 1.785 -0.4450 0.8452 1.2439 13335TIP3 H296580 1.237 2.191 1.686 0.3764 -1.0985 -1.3152 13336TIP3 OH296581 9.254 6.557 2.162 0.0484 0.2643 0.4538 13336TIP3 H196582 9.278 6.569 2.071 0.4696 1.6042 0.7103 13336TIP3 H296583 9.248 6.463 2.174 2.6379 -0.0518 -0.2882 13337TIP3 OH296584 1.566 10.125 9.747 0.1275 0.3742 -0.0820 13337TIP3 H196585 1.629 10.062 9.712 -0.2793 0.5944 -1.2769 13337TIP3 H296586 1.540 10.090 9.832 1.3486 -0.0637 0.1263 13338TIP3 OH296587 3.590 2.550 4.364 0.2664 0.2445 0.1363 13338TIP3 H196588 3.623 2.639 4.372 0.3727 0.5550 -2.7175 13338TIP3 H296589 3.503 2.553 4.403 0.1444 1.6737 -0.1851 13339TIP3 OH296590 5.073 5.004 0.214 -0.0045 0.1654 0.0660 13339TIP3 H196591 5.116 5.090 0.217 0.2517 0.0408 -0.0065 13339TIP3 H296592 5.072 4.981 0.121 -3.0468 1.5741 -0.3678 13340TIP3 OH296593 1.373 2.164 12.252 0.5115 -0.2034 0.2599 13340TIP3 H196594 1.340 2.094 12.197 1.1724 -0.4624 0.1865 13340TIP3 H296595 1.450 2.197 12.206 -0.6263 1.5967 -0.4802 13341TIP3 OH296596 10.270 2.252 3.414 0.3473 0.7218 0.0938 13341TIP3 H196597 10.180 2.221 3.424 0.1519 1.5540 1.1677 13341TIP3 H296598 10.303 2.206 3.337 -1.7299 2.0220 -1.7158 13342TIP3 OH296599 7.084 1.849 12.299 -0.1548 -0.1907 -0.2006 13342TIP3 H196600 7.084 1.785 12.228 0.9768 -1.3123 0.7585 13342TIP3 H296601 7.082 1.934 12.254 -1.9721 -0.8515 -1.4867 13343TIP3 OH296602 8.040 11.606 2.452 0.6980 -0.1409 0.7310 13343TIP3 H196603 8.043 11.622 2.547 1.9168 1.1932 0.5016 13343TIP3 H296604 8.001 11.685 2.416 2.2259 0.3065 -0.0344 13344TIP3 OH296605 1.437 9.931 8.660 0.0276 -0.2807 -0.4407 13344TIP3 H196606 1.488 9.861 8.619 0.2657 -0.3899 0.0288 13344TIP3 H296607 1.465 10.010 8.615 3.7381 0.3276 2.4162 13345TIP3 OH296608 3.942 4.418 1.642 -0.1568 0.0616 -0.2897 13345TIP3 H196609 3.990 4.441 1.563 -2.0520 0.4889 -1.3741 13345TIP3 H296610 3.925 4.502 1.685 1.2550 -0.1956 0.8843 13346TIP3 OH296611 7.608 6.157 8.618 0.1312 -0.3319 0.0383 13346TIP3 H196612 7.677 6.091 8.629 -1.7778 -1.9892 4.3510 13346TIP3 H296613 7.532 6.108 8.586 -0.2756 0.5904 -0.4559 13347TIP3 OH296614 2.242 5.681 4.086 -0.1155 -0.2768 -0.3059 13347TIP3 H196615 2.153 5.689 4.051 -0.3948 -1.0408 0.2130 13347TIP3 H296616 2.250 5.754 4.148 -1.1114 -1.3405 1.1511 13348TIP3 OH296617 8.097 5.869 10.603 0.5204 1.0411 -0.0575 13348TIP3 H196618 8.078 5.932 10.673 0.0017 1.6086 -0.6935 13348TIP3 H296619 8.024 5.879 10.542 0.7309 0.2225 -0.4578 13349TIP3 OH296620 2.180 3.173 9.058 1.3647 0.2947 0.2349 13349TIP3 H196621 2.244 3.123 9.007 0.9971 1.1481 -1.1091 13349TIP3 H296622 2.216 3.173 9.147 2.6756 -0.1645 -0.2687 13350TIP3 OH296623 8.533 1.783 3.132 -0.2700 -0.4329 0.6007 13350TIP3 H196624 8.446 1.767 3.168 -0.5373 -0.6136 -0.1173 13350TIP3 H296625 8.526 1.759 3.040 0.2690 0.5034 0.3022 13351TIP3 OH296626 4.223 1.740 3.635 -0.7232 0.0689 0.6417 13351TIP3 H196627 4.201 1.831 3.656 -3.3017 -0.6063 1.1709 13351TIP3 H296628 4.150 1.709 3.582 1.4380 -0.9312 -2.0175 13352TIP3 OH296629 4.052 6.005 11.588 -0.2781 0.1285 0.3537 13352TIP3 H196630 4.014 5.951 11.658 0.0919 -1.2241 -0.4470 13352TIP3 H296631 3.989 6.076 11.576 -1.1089 -0.4702 1.0074 13353TIP3 OH296632 7.674 3.235 0.839 -0.7487 0.0271 0.6934 13353TIP3 H196633 7.751 3.291 0.851 -0.1177 -1.2587 4.0564 13353TIP3 H296634 7.599 3.292 0.856 -0.1935 0.2726 2.5510 13354TIP3 OH296635 11.115 9.675 3.582 -0.0888 -0.7255 0.0762 13354TIP3 H196636 11.185 9.673 3.516 -1.6950 0.7275 -1.7667 13354TIP3 H296637 11.063 9.597 3.563 -0.3388 -0.5074 -0.1363 13355TIP3 OH296638 4.789 9.571 3.839 0.6885 -0.0234 0.5229 13355TIP3 H196639 4.794 9.657 3.881 0.6508 0.8321 -1.1654 13355TIP3 H296640 4.850 9.576 3.766 -0.0153 -1.0892 -0.1642 13356TIP3 OH296641 1.318 11.893 9.766 -0.0561 -0.5566 0.4781 13356TIP3 H196642 1.371 11.952 9.713 -0.0177 -0.5174 0.5591 13356TIP3 H296643 1.325 11.808 9.723 1.6279 -0.9970 1.5475 13357TIP3 OH296644 5.699 7.055 11.230 0.1446 -0.6187 -0.2879 13357TIP3 H196645 5.659 7.000 11.161 0.0739 -1.6781 0.5737 13357TIP3 H296646 5.792 7.032 11.228 0.4820 0.7331 -1.2687 13358TIP3 OH296647 11.325 2.542 10.343 -0.2219 0.6746 -0.4995 13358TIP3 H196648 11.366 2.461 10.376 0.4069 1.6663 1.2818 13358TIP3 H296649 11.233 2.533 10.367 0.1938 1.3049 1.5250 13359TIP3 OH296650 7.302 5.480 10.055 0.1515 -0.1583 0.3487 13359TIP3 H196651 7.362 5.553 10.071 0.8518 -0.9680 1.6070 13359TIP3 H296652 7.227 5.520 10.012 1.1917 1.0357 -0.4248 13360TIP3 OH296653 9.536 1.910 11.110 0.1276 -0.0365 0.3256 13360TIP3 H196654 9.603 1.880 11.172 0.6502 -0.6230 -0.5151 13360TIP3 H296655 9.493 1.830 11.080 0.3128 0.1894 -0.5653 13361TIP3 OH296656 3.521 0.852 1.316 0.3483 -0.0435 0.0113 13361TIP3 H196657 3.613 0.851 1.342 1.2001 0.3467 -2.6177 13361TIP3 H296658 3.499 0.760 1.299 0.1306 -0.1725 0.9532 13362TIP3 OH296659 9.441 11.550 3.552 -0.3146 0.1908 -0.2808 13362TIP3 H196660 9.352 11.517 3.570 -0.3064 -0.0534 -0.6670 13362TIP3 H296661 9.489 11.472 3.523 0.6885 -0.1846 2.1637 13363TIP3 OH296662 2.955 10.418 11.989 0.0083 0.1263 0.0369 13363TIP3 H196663 2.863 10.439 12.004 0.2287 -0.0280 1.7205 13363TIP3 H296664 2.969 10.442 11.897 -2.1740 -1.5604 -0.8432 13364TIP3 OH296665 8.255 10.989 2.050 0.5551 -0.8605 -0.0380 13364TIP3 H196666 8.298 11.038 2.120 1.4088 -2.0285 0.2921 13364TIP3 H296667 8.312 10.998 1.974 -1.0523 1.5454 -1.0524 13365TIP3 OH296668 10.888 9.458 12.030 -0.4060 0.2117 -0.6778 13365TIP3 H196669 10.897 9.370 12.068 0.4449 0.1774 -0.9285 13365TIP3 H296670 10.849 9.442 11.944 0.9734 -0.0724 -1.2804 13366TIP3 OH296671 1.885 8.665 4.541 0.5595 -0.5088 0.1143 13366TIP3 H196672 1.938 8.647 4.464 0.4994 0.9791 -0.2958 13366TIP3 H296673 1.829 8.588 4.550 0.8089 -0.8495 -1.1072 13367TIP3 OH296674 11.211 5.133 4.659 0.4099 -0.0115 0.1186 13367TIP3 H196675 11.146 5.119 4.728 0.1999 0.0962 -0.0555 13367TIP3 H296676 11.166 5.189 4.595 0.7947 0.3754 0.1774 13368TIP3 OH296677 3.246 0.568 2.119 0.2888 0.0320 -0.0095 13368TIP3 H196678 3.231 0.479 2.087 2.4531 -0.7115 0.8753 13368TIP3 H296679 3.286 0.613 2.044 0.6135 -0.2025 0.0202 13369TIP3 OH296680 11.169 9.099 11.620 0.1787 -0.3082 -0.2425 13369TIP3 H196681 11.213 9.184 11.624 2.4318 -1.4325 0.7147 13369TIP3 H296682 11.124 9.092 11.704 -0.2302 0.0394 -0.4294 13370TIP3 OH296683 7.485 10.996 12.854 -0.0891 0.1719 -0.6368 13370TIP3 H196684 7.471 11.035 12.767 0.5568 1.7607 -0.0737 13370TIP3 H296685 7.577 10.970 12.853 -0.4891 -1.2968 -0.9680 13371TIP3 OH296686 9.192 0.275 0.857 0.3953 0.3284 -0.0010 13371TIP3 H196687 9.278 0.234 0.868 0.4355 -0.3598 -2.3375 13371TIP3 H296688 9.208 0.347 0.796 -0.9150 -0.8799 -1.8838 13372TIP3 OH296689 2.849 8.419 12.822 -0.3915 0.3902 -0.3736 13372TIP3 H196690 2.914 8.357 12.789 -0.2443 1.4870 -2.3350 13372TIP3 H296691 2.900 8.492 12.855 -0.5979 0.1544 0.4902 13373TIP3 OH296692 6.381 8.443 1.067 0.2996 -0.1038 -0.4377 13373TIP3 H196693 6.439 8.408 0.999 -0.6332 -0.5974 -1.0148 13373TIP3 H296694 6.385 8.379 1.138 -0.9650 -1.1381 -1.2583 13374TIP3 OH296695 7.425 1.621 1.570 0.1379 -0.4926 0.1508 13374TIP3 H196696 7.407 1.690 1.508 -1.5167 0.3342 1.4571 13374TIP3 H296697 7.341 1.577 1.583 0.4434 -0.7175 1.6745 13375TIP3 OH296698 9.998 3.477 1.120 -0.2826 -0.2009 0.3304 13375TIP3 H196699 10.090 3.467 1.096 0.2114 -1.5241 2.4302 13375TIP3 H296700 9.956 3.515 1.043 1.9070 -0.0775 -0.8737 13376TIP3 OH296701 0.781 6.969 9.276 0.0258 -0.0742 -0.2330 13376TIP3 H196702 0.807 6.955 9.368 -2.0542 2.2103 0.8209 13376TIP3 H296703 0.775 7.064 9.267 0.6773 -0.2072 -2.9576 13377TIP3 OH296704 3.425 0.858 4.453 1.0063 -0.0512 0.4066 13377TIP3 H196705 3.474 0.931 4.491 -0.6512 2.2937 -1.6584 13377TIP3 H296706 3.462 0.847 4.365 -0.0947 -0.3732 -0.0248 13378TIP3 OH296707 6.526 10.929 11.466 -0.6291 0.1631 -0.0373 13378TIP3 H196708 6.562 10.844 11.494 -1.8529 -0.2295 0.4227 13378TIP3 H296709 6.533 10.985 11.543 0.4115 0.5740 -0.4167 13379TIP3 OH296710 9.792 0.116 10.997 -0.5593 1.0665 0.5378 13379TIP3 H196711 9.705 0.085 10.974 -0.0090 -0.5191 0.5155 13379TIP3 H296712 9.823 0.055 11.064 0.7669 1.2355 0.1137 13380TIP3 OH296713 1.659 11.130 9.328 -0.2981 0.5292 -0.0854 13380TIP3 H196714 1.666 11.215 9.370 -0.6395 -0.8790 3.0903 13380TIP3 H296715 1.734 11.081 9.360 -0.2594 -0.4920 -1.6234 13381TIP3 OH296716 5.318 8.105 4.290 -0.6709 -0.4511 0.3108 13381TIP3 H196717 5.264 8.028 4.276 -0.9462 0.0461 -1.7019 13381TIP3 H296718 5.259 8.179 4.275 -0.5123 0.1933 2.5819 13382TIP3 OH296719 3.690 3.893 1.833 0.1776 0.1862 -0.1726 13382TIP3 H196720 3.619 3.886 1.897 0.1505 0.5382 -0.1634 13382TIP3 H296721 3.767 3.918 1.884 0.4551 -0.7882 -0.0928 13383TIP3 OH296722 10.080 9.861 9.001 0.5557 -0.2747 -0.2493 13383TIP3 H196723 10.137 9.935 9.025 1.9996 -1.2400 -0.5921 13383TIP3 H296724 10.076 9.865 8.906 1.8209 -1.4437 -0.3830 13384TIP3 OH296725 10.112 5.628 9.665 -0.3348 -0.3426 -0.1183 13384TIP3 H196726 10.181 5.666 9.611 0.4347 -1.4543 0.0650 13384TIP3 H296727 10.097 5.541 9.627 1.2615 -1.7670 2.2892 13385TIP3 OH296728 9.562 1.676 1.744 0.7945 -0.0850 0.4261 13385TIP3 H196729 9.554 1.627 1.661 -0.5073 0.9097 -0.0746 13385TIP3 H296730 9.544 1.611 1.812 0.5618 -0.6276 -0.1471 13386TIP3 OH296731 11.254 2.969 4.313 -0.0709 0.3377 -0.3148 13386TIP3 H196732 11.277 3.061 4.310 -0.4542 0.4190 -0.9095 13386TIP3 H296733 11.233 2.952 4.405 -0.5878 0.9902 -0.3102 13387TIP3 OH296734 9.493 6.160 8.318 0.4311 -0.1835 -0.0069 13387TIP3 H196735 9.466 6.251 8.325 0.2068 -0.3441 1.6092 13387TIP3 H296736 9.502 6.144 8.224 0.1935 1.4095 -0.3166 13388TIP3 OH296737 7.829 8.938 9.545 0.1067 0.4280 -0.5104 13388TIP3 H196738 7.908 8.888 9.567 0.9271 0.8319 -2.3504 13388TIP3 H296739 7.851 9.028 9.568 0.9222 0.8328 -2.6279 13389TIP3 OH296740 0.872 0.084 11.978 0.5258 0.5642 -0.3061 13389TIP3 H196741 0.830 0.060 11.896 2.3533 -2.4300 -0.5146 13389TIP3 H296742 0.906 0.172 11.963 -1.3427 1.0833 -1.8239 13390TIP3 OH296743 11.286 2.186 12.463 -0.4912 0.5601 0.3078 13390TIP3 H196744 11.259 2.189 12.371 -0.1613 -3.5817 -0.1127 13390TIP3 H296745 11.367 2.236 12.466 0.4118 -0.6056 -2.1134 13391TIP3 OH296746 0.531 7.501 1.968 -0.3201 -0.1404 -0.7389 13391TIP3 H196747 0.502 7.574 2.022 -1.5588 -1.1649 0.0534 13391TIP3 H296748 0.605 7.464 2.016 -0.0292 0.2633 -0.8718 13392TIP3 OH296749 6.366 5.461 4.762 -0.0844 0.4517 0.4473 13392TIP3 H196750 6.328 5.540 4.724 -0.4732 0.2349 0.3747 13392TIP3 H296751 6.314 5.389 4.724 1.3248 0.0368 -0.7956 13393TIP3 OH296752 1.263 1.688 12.496 -0.4706 -0.0104 -0.1327 13393TIP3 H196753 1.254 1.606 12.544 1.6011 0.2086 0.7575 13393TIP3 H296754 1.358 1.703 12.492 -0.7064 1.3479 -2.0074 13394TIP3 OH296755 1.655 6.106 2.317 0.7497 -0.1946 0.1303 13394TIP3 H196756 1.643 6.044 2.388 -0.1212 0.9510 1.0219 13394TIP3 H296757 1.588 6.173 2.332 -0.1065 -0.3992 -2.3048 13395TIP3 OH296758 9.524 0.368 1.116 0.6966 0.0804 -0.1347 13395TIP3 H196759 9.605 0.331 1.151 0.5154 -0.5214 -0.3313 13395TIP3 H296760 9.499 0.308 1.046 -0.0612 0.1042 0.1067 13396TIP3 OH296761 8.042 7.816 2.376 0.4144 0.4480 -0.4013 13396TIP3 H196762 8.093 7.893 2.401 -0.3678 0.1360 2.6496 13396TIP3 H296763 7.987 7.799 2.453 -0.6189 -2.1917 -1.6119 13397TIP3 OH296764 1.508 1.075 3.989 -0.1988 -0.4585 0.4065 13397TIP3 H196765 1.483 1.154 4.038 -0.9692 -0.5951 0.2549 13397TIP3 H296766 1.519 1.008 4.056 0.5145 -0.2102 0.5410 13398TIP3 OH296767 7.708 9.619 0.148 -0.3234 -0.1390 -0.3729 13398TIP3 H196768 7.631 9.605 0.092 -0.2426 1.9615 -1.1239 13398TIP3 H296769 7.782 9.612 0.089 -0.2289 1.9840 -0.6114 13399TIP3 OH296770 4.876 10.415 10.933 -0.0218 0.5466 -0.0202 13399TIP3 H196771 4.819 10.492 10.936 1.1426 1.4559 -0.6336 13399TIP3 H296772 4.924 10.418 11.016 1.2824 1.4981 -0.7770 13400TIP3 OH296773 1.879 10.969 1.678 0.4710 -0.3420 -0.1057 13400TIP3 H196774 1.932 10.899 1.638 1.1282 -0.0232 0.1889 13400TIP3 H296775 1.922 10.986 1.762 0.4595 0.5824 -0.2777 13401TIP3 OH296776 4.728 8.309 2.180 0.1888 -0.0881 -0.0442 13401TIP3 H196777 4.719 8.268 2.094 0.5443 0.6703 -0.4508 13401TIP3 H296778 4.736 8.235 2.240 0.0383 -0.6287 -0.6722 13402TIP3 OH296779 9.860 1.197 10.749 -0.4144 -0.0555 -0.1928 13402TIP3 H196780 9.812 1.215 10.830 -0.4479 2.6940 -0.7270 13402TIP3 H296781 9.795 1.155 10.692 -0.7217 -0.9472 0.7798 13403TIP3 OH296782 6.657 3.256 1.902 0.6034 -0.1603 0.3823 13403TIP3 H196783 6.683 3.242 1.993 -1.2638 2.3758 1.4291 13403TIP3 H296784 6.736 3.289 1.859 1.1863 -0.2200 1.3851 13404TIP3 OH296785 4.387 2.733 11.630 -0.2246 -0.2531 -0.0562 13404TIP3 H196786 4.462 2.683 11.662 -1.5665 -1.5219 1.2838 13404TIP3 H296787 4.426 2.808 11.586 1.8556 -1.6874 -0.8547 13405TIP3 OH296788 10.876 7.752 2.986 -1.2862 -1.0465 -0.6336 13405TIP3 H196789 10.871 7.693 3.062 -1.5125 -0.8201 -0.4688 13405TIP3 H296790 10.902 7.695 2.913 0.8958 -0.9226 -0.0128 13406TIP3 OH296791 8.552 11.010 8.529 0.0231 -0.5226 -0.3942 13406TIP3 H196792 8.531 10.983 8.619 -0.7799 0.9725 -0.0922 13406TIP3 H296793 8.471 11.000 8.481 -0.4713 1.6888 -0.1458 13407TIP3 OH296794 9.158 1.976 1.912 0.1980 -0.1278 0.0391 13407TIP3 H196795 9.181 1.928 1.833 1.4376 0.5373 -0.0216 13407TIP3 H296796 9.074 2.017 1.891 1.1245 1.1257 -1.4443 13408TIP3 OH296797 6.203 6.419 1.139 -0.1786 -0.4569 -0.3741 13408TIP3 H196798 6.135 6.355 1.118 -1.9368 1.4776 -0.8463 13408TIP3 H296799 6.246 6.437 1.055 0.2170 -0.8896 -0.2677 13409TIP3 OH296800 6.831 4.329 0.025 0.4532 -0.1709 0.0264 13409TIP3 H196801 6.894 4.295 0.089 3.0670 -1.2216 -2.8131 13409TIP3 H296802 6.886 4.374 -0.040 -1.9082 0.2946 -1.7809 13410TIP3 OH296803 1.507 1.169 3.676 0.3269 -0.2256 0.7030 13410TIP3 H196804 1.602 1.163 3.672 0.3568 -0.0829 1.2023 13410TIP3 H296805 1.487 1.188 3.767 -0.0902 1.3234 0.3361 13411TIP3 OH296806 10.942 10.512 0.832 -0.2770 0.0569 -0.2165 13411TIP3 H196807 10.849 10.515 0.855 -0.4078 1.4190 -0.8257 13411TIP3 H296808 10.947 10.562 0.750 1.2808 1.7190 0.8318 13412TIP3 OH296809 9.726 4.465 12.238 0.2032 0.1556 0.4295 13412TIP3 H196810 9.686 4.378 12.240 0.3919 0.0759 0.6740 13412TIP3 H296811 9.709 4.501 12.325 0.9963 -0.0259 0.6588 13413TIP3 OH296812 9.251 6.942 3.453 -0.3773 0.7717 0.2544 13413TIP3 H196813 9.195 7.012 3.420 -0.8858 0.8102 1.1559 13413TIP3 H296814 9.310 6.986 3.516 0.8474 0.7752 -0.8567 13414TIP3 OH296815 0.192 0.095 12.668 -0.1469 0.0458 -0.4834 13414TIP3 H196816 0.207 0.189 12.656 0.0239 -0.0481 -1.0411 13414TIP3 H296817 0.270 0.063 12.712 -1.6244 0.7627 3.0250 13415TIP3 OH296818 2.024 0.439 8.889 -0.1051 -0.3211 -0.3492 13415TIP3 H196819 1.996 0.465 8.977 -0.4373 -1.3104 -0.1460 13415TIP3 H296820 1.951 0.386 8.856 0.7089 -1.3277 -0.5755 13416TIP3 OH296821 1.544 9.379 8.764 -0.0328 -0.0399 -0.1269 13416TIP3 H196822 1.503 9.368 8.850 -1.0128 -1.6014 -0.7316 13416TIP3 H296823 1.618 9.317 8.764 0.2581 0.3049 -0.2371 13417TIP3 OH296824 0.097 9.409 2.273 0.0101 -0.3950 0.3621 13417TIP3 H196825 0.059 9.470 2.210 -2.2056 -1.0309 0.9988 13417TIP3 H296826 0.135 9.340 2.219 -0.9980 -0.4382 -0.3235 13418TIP3 OH296827 4.749 10.681 2.177 0.1607 -0.4130 0.3732 13418TIP3 H196828 4.762 10.774 2.195 1.7077 -0.7906 1.4024 13418TIP3 H296829 4.704 10.679 2.093 3.0560 1.2366 -1.3817 13419TIP3 OH296830 8.261 11.568 11.100 0.0093 -0.0674 0.6171 13419TIP3 H196831 8.352 11.542 11.085 -0.5132 -1.2019 -0.8950 13419TIP3 H296832 8.222 11.493 11.144 -0.3893 0.0714 0.5019 13420TIP3 OH296833 9.568 2.566 3.309 0.1271 0.4295 -0.2084 13420TIP3 H196834 9.656 2.550 3.343 0.4444 -0.4289 -1.3843 13420TIP3 H296835 9.533 2.635 3.366 0.7733 -0.6377 1.5754 13421TIP3 OH296836 7.068 7.722 3.476 0.7878 -0.1636 0.3453 13421TIP3 H196837 6.993 7.717 3.416 0.0997 1.7611 0.9578 13421TIP3 H296838 7.093 7.815 3.475 1.5762 -0.3223 2.0570 13422TIP3 OH296839 9.207 0.323 1.304 -0.3446 -0.0810 1.0185 13422TIP3 H196840 9.199 0.255 1.238 0.3364 0.8286 -0.0256 13422TIP3 H296841 9.297 0.316 1.335 0.4381 1.6662 -0.6359 13423TIP3 OH296842 11.592 8.168 4.088 0.1262 -0.1800 -0.0985 13423TIP3 H196843 11.538 8.129 4.019 0.0960 -0.4727 0.0872 13423TIP3 H296844 11.531 8.223 4.137 0.0857 -0.1894 -0.1379 13424TIP3 OH296845 2.520 9.879 10.615 -0.0950 0.3288 -0.4145 13424TIP3 H196846 2.527 9.792 10.578 -0.7218 -0.0457 0.3139 13424TIP3 H296847 2.426 9.899 10.610 0.0203 0.8860 -0.4116 13425TIP3 OH296848 1.253 11.556 0.841 0.0620 -0.1275 0.2286 13425TIP3 H196849 1.287 11.467 0.831 0.6229 0.1668 -0.6025 13425TIP3 H296850 1.210 11.575 0.757 2.4994 1.4300 -0.7708 13426TIP3 OH296851 8.460 1.245 12.539 -0.4437 -0.0432 0.2450 13426TIP3 H196852 8.550 1.277 12.545 -0.1825 -0.6885 -0.1469 13426TIP3 H296853 8.416 1.307 12.482 -0.3000 0.3893 0.5982 13427TIP3 OH296854 4.085 8.895 5.072 0.2708 -0.2374 -0.0213 13427TIP3 H196855 4.081 8.924 5.163 1.3164 -1.9618 0.6230 13427TIP3 H296856 4.114 8.972 5.024 -0.8093 0.8580 0.9924 13428TIP3 OH296857 9.191 2.224 12.250 -0.4056 0.1426 0.0449 13428TIP3 H196858 9.107 2.265 12.227 -0.4786 -0.3927 -0.6869 13428TIP3 H296859 9.210 2.166 12.176 1.1142 0.9997 -0.2682 13429TIP3 OH296860 9.262 7.885 4.172 0.3432 0.7721 0.3474 13429TIP3 H196861 9.272 7.955 4.237 0.4693 0.8281 0.2685 13429TIP3 H296862 9.169 7.888 4.148 0.0123 -0.0915 1.4663 13430TIP3 OH296863 3.433 3.164 2.531 -0.3943 -0.0464 0.0271 13430TIP3 H196864 3.383 3.204 2.460 -0.4609 0.4176 0.3289 13430TIP3 H296865 3.512 3.131 2.489 -0.5739 -0.0504 -0.3131 13431TIP3 OH296866 8.651 2.049 2.007 0.6207 -0.0478 0.0683 13431TIP3 H196867 8.683 2.140 2.010 0.4748 -0.0237 1.5410 13431TIP3 H296868 8.679 2.012 2.091 -2.6209 -0.2346 1.1778 13432TIP3 OH296869 7.063 3.744 11.005 -0.1118 -0.5551 -0.1862 13432TIP3 H196870 7.068 3.794 11.087 -1.8352 -0.4679 -0.0999 13432TIP3 H296871 7.030 3.659 11.032 -1.3091 -0.3142 -0.8555 13433TIP3 OH296872 3.990 7.699 11.158 -0.1728 -0.5688 0.2669 13433TIP3 H196873 4.060 7.689 11.094 -1.1497 -2.7819 -0.5676 13433TIP3 H296874 3.910 7.682 11.109 -1.3521 1.7608 1.2198 13434TIP3 OH296875 3.490 2.681 2.490 0.3694 0.0057 -0.2550 13434TIP3 H196876 3.408 2.663 2.444 0.0585 -0.2424 0.3818 13434TIP3 H296877 3.467 2.674 2.583 1.3935 -1.3811 -0.0635 13435TIP3 OH296878 3.956 4.350 9.551 -0.6411 -0.8609 -0.6400 13435TIP3 H196879 3.869 4.332 9.586 -0.1723 -0.9915 0.5148 13435TIP3 H296880 4.016 4.321 9.620 0.2656 1.2364 -0.4534 13436TIP3 OH296881 9.647 10.026 9.418 0.2900 -0.4429 -0.4599 13436TIP3 H196882 9.556 9.999 9.421 0.2258 -0.5573 -2.3053 13436TIP3 H296883 9.644 10.120 9.401 0.5409 -0.0654 1.3829 13437TIP3 OH296884 4.352 9.477 8.532 -0.1573 0.3451 -0.6934 13437TIP3 H196885 4.280 9.500 8.473 0.4656 -0.0624 -1.6494 13437TIP3 H296886 4.326 9.393 8.570 -0.0019 -0.0190 -1.3733 13438TIP3 OH296887 7.427 9.107 0.239 -0.6528 -0.4331 -0.1070 13438TIP3 H196888 7.453 9.020 0.269 0.2431 -0.2295 -0.2581 13438TIP3 H296889 7.344 9.093 0.194 0.6368 -1.6452 -2.2645 13439TIP3 OH296890 9.038 1.339 12.347 -0.3910 -0.4425 -0.1377 13439TIP3 H196891 8.958 1.314 12.302 -1.1212 3.0039 -1.0594 13439TIP3 H296892 9.053 1.430 12.321 1.7071 0.2951 3.0143 13440TIP3 OH296893 1.523 7.163 9.366 -0.0045 0.4013 0.1758 13440TIP3 H196894 1.461 7.117 9.310 -0.6568 1.0091 0.3738 13440TIP3 H296895 1.599 7.179 9.310 0.2363 -0.9027 0.1122 13441TIP3 OH296896 11.880 7.730 2.610 -0.3541 0.4003 -0.5116 13441TIP3 H196897 11.890 7.824 2.598 -1.0790 0.7193 1.1124 13441TIP3 H296898 11.866 7.719 2.704 -0.3395 -1.3304 -0.6757 13442TIP3 OH296899 5.296 6.613 0.854 -0.2371 0.7681 0.3504 13442TIP3 H196900 5.348 6.665 0.793 -2.3167 3.8036 0.9494 13442TIP3 H296901 5.295 6.664 0.935 -3.4423 0.5450 0.5878 13443TIP3 OH296902 5.045 5.807 9.721 -0.2511 0.0159 0.3435 13443TIP3 H196903 5.122 5.756 9.695 -0.3080 -0.2163 0.6264 13443TIP3 H296904 5.066 5.839 9.809 -1.1609 -1.4807 1.1544 13444TIP3 OH296905 8.463 4.312 12.247 -0.0011 -0.5027 0.3460 13444TIP3 H196906 8.448 4.372 12.174 -1.0842 0.4380 1.2862 13444TIP3 H296907 8.432 4.227 12.215 -0.0282 -0.2095 -0.4356 13445TIP3 OH296908 8.462 11.313 0.866 0.2997 0.1414 -0.1218 13445TIP3 H196909 8.481 11.290 0.957 2.3790 0.1876 -0.4871 13445TIP3 H296910 8.504 11.398 0.854 -0.1372 0.2349 -1.0766 13446TIP3 OH296911 3.534 4.478 2.629 -0.3643 -0.1820 0.0234 13446TIP3 H196912 3.616 4.510 2.594 -1.1582 1.5516 -0.3594 13446TIP3 H296913 3.496 4.426 2.558 -0.7171 1.0660 -0.7275 13447TIP3 OH296914 2.912 4.810 4.642 0.2874 -0.1201 0.1980 13447TIP3 H196915 2.878 4.891 4.681 0.6642 0.5994 -0.9077 13447TIP3 H296916 2.846 4.744 4.661 -0.0296 0.4460 1.1207 13448TIP3 OH296917 3.488 9.244 12.774 0.2376 0.3549 -0.3127 13448TIP3 H196918 3.579 9.219 12.789 -0.2041 -1.4870 -0.4261 13448TIP3 H296919 3.491 9.338 12.757 1.8642 0.7534 1.7277 13449TIP3 OH296920 0.419 5.660 2.263 -0.0799 0.2132 0.2159 13449TIP3 H196921 0.386 5.575 2.234 -0.3189 0.3655 0.0337 13449TIP3 H296922 0.509 5.663 2.230 -0.9162 1.1736 -2.2623 13450TIP3 OH296923 4.952 2.276 10.755 0.4788 -0.1794 -0.2680 13450TIP3 H196924 4.963 2.202 10.695 -0.1050 0.3689 -1.0789 13450TIP3 H296925 4.862 2.266 10.787 0.9910 -0.8249 1.0310 13451TIP3 OH296926 0.737 0.233 4.146 -0.4789 0.3631 -0.1164 13451TIP3 H196927 0.832 0.239 4.155 -0.1191 -4.2759 2.0849 13451TIP3 H296928 0.702 0.270 4.227 -0.5009 1.0810 -0.4487 13452TIP3 OH296929 1.040 1.250 11.892 0.1674 -0.1056 0.2460 13452TIP3 H196930 0.950 1.218 11.902 0.6167 -1.0988 1.3967 13452TIP3 H296931 1.083 1.225 11.974 2.2324 -2.1487 -1.3564 13453TIP3 OH296932 0.281 4.491 7.680 0.3071 -0.1265 0.0483 13453TIP3 H196933 0.248 4.496 7.770 0.1545 -1.3053 0.0781 13453TIP3 H296934 0.275 4.398 7.658 0.0912 0.1878 -1.2821 13454TIP3 OH296935 11.732 0.003 8.201 -0.2132 0.2946 0.4082 13454TIP3 H196936 11.816 0.039 8.229 -0.1591 -0.2780 1.0244 13454TIP3 H296937 11.679 0.079 8.177 0.8179 0.5961 -0.9756 13455TIP3 OH296938 6.045 7.389 9.314 0.4460 -0.1209 0.0797 13455TIP3 H196939 5.954 7.368 9.292 0.8806 -0.7532 -1.1996 13455TIP3 H296940 6.038 7.457 9.380 -0.9819 -1.6268 1.5687 13456TIP3 OH296941 6.798 11.095 3.704 -0.1829 -0.3008 0.4081 13456TIP3 H196942 6.761 11.182 3.716 0.7448 0.3623 -1.2289 13456TIP3 H296943 6.783 11.050 3.787 -1.4510 1.1192 0.9802 13457TIP3 OH296944 5.411 3.132 1.932 -1.1184 0.4778 -0.2480 13457TIP3 H196945 5.486 3.098 1.980 0.5764 1.6543 -1.9084 13457TIP3 H296946 5.355 3.172 1.999 -0.9256 -1.4759 1.1588 13458TIP3 OH296947 2.517 6.637 3.122 0.0671 -0.0632 -0.0752 13458TIP3 H196948 2.608 6.627 3.096 0.3993 0.2511 0.9440 13458TIP3 H296949 2.467 6.608 3.045 1.0054 -1.5293 -0.1637 13459TIP3 OH296950 2.561 11.238 10.081 -0.2287 0.1092 0.2327 13459TIP3 H196951 2.594 11.149 10.095 -0.2829 0.2298 1.1697 13459TIP3 H296952 2.610 11.270 10.004 -0.0685 -0.6514 0.0108 13460TIP3 OH296953 2.650 3.169 1.351 -0.2363 0.2777 0.0065 13460TIP3 H196954 2.572 3.161 1.295 -0.9174 -0.0530 0.9888 13460TIP3 H296955 2.623 3.133 1.435 1.4582 -1.2720 -0.0716 13461TIP3 OH296956 6.870 1.472 8.886 0.4011 -0.5899 -0.7328 13461TIP3 H196957 6.931 1.504 8.952 1.1409 -0.3537 -1.5026 13461TIP3 H296958 6.822 1.549 8.857 -0.9227 -0.9199 0.5075 13462TIP3 OH296959 5.738 10.233 9.418 0.2719 0.0235 0.1227 13462TIP3 H196960 5.774 10.251 9.505 -1.3920 -1.3283 1.1544 13462TIP3 H296961 5.649 10.266 9.422 -0.1009 -0.8317 -0.7604 13463TIP3 OH296962 10.513 9.339 2.253 -0.4652 -0.2470 1.0403 13463TIP3 H196963 10.523 9.290 2.171 -1.1130 0.9347 0.2351 13463TIP3 H296964 10.601 9.341 2.290 0.5932 1.9677 -1.2708 13464TIP3 OH296965 0.502 2.524 9.335 -0.3107 0.3621 0.2000 13464TIP3 H196966 0.420 2.567 9.359 0.6885 2.6069 -0.1850 13464TIP3 H296967 0.514 2.546 9.242 0.7436 0.0916 0.2643 13465TIP3 OH296968 1.885 4.294 10.868 0.6508 -0.6631 0.0480 13465TIP3 H196969 1.830 4.371 10.876 -1.3289 -2.0000 0.0379 13465TIP3 H296970 1.916 4.296 10.777 -1.2751 -1.0404 -0.6610 13466TIP3 OH296971 11.117 0.822 12.180 -0.2080 0.4718 -0.3434 13466TIP3 H196972 11.044 0.767 12.207 0.5529 -0.8885 -0.9813 13466TIP3 H296973 11.184 0.808 12.248 0.8256 -1.1534 -1.6253 13467TIP3 OH296974 7.285 1.580 12.112 0.2105 -0.5781 -0.1196 13467TIP3 H196975 7.286 1.661 12.061 -0.1116 -1.5536 -1.7468 13467TIP3 H296976 7.370 1.540 12.094 -0.7102 -1.9530 -1.6736 13468TIP3 OH296977 11.064 7.054 9.558 0.4332 -0.3460 -0.0955 13468TIP3 H196978 11.017 7.095 9.486 -0.0942 -0.7854 -0.0053 13468TIP3 H296979 11.157 7.070 9.539 0.3213 -0.8308 -1.0992 13469TIP3 OH296980 5.316 8.905 4.436 -0.0671 0.1510 0.4760 13469TIP3 H196981 5.235 8.920 4.387 0.1510 1.5605 0.5053 13469TIP3 H296982 5.381 8.887 4.368 -0.1770 0.1435 0.3722 13470TIP3 OH296983 9.784 11.181 3.978 -0.4178 -0.1263 0.1719 13470TIP3 H196984 9.737 11.099 3.995 -0.8562 -0.0359 -0.5343 13470TIP3 H296985 9.825 11.168 3.893 1.7629 -0.5960 1.2290 13471TIP3 OH296986 11.554 9.130 11.737 0.4131 -0.3852 0.3657 13471TIP3 H196987 11.513 9.094 11.659 1.8503 -1.1184 -0.0884 13471TIP3 H296988 11.632 9.175 11.704 0.4584 0.2379 1.2829 13472TIP3 OH296989 2.279 1.051 11.229 0.0843 0.2055 0.1234 13472TIP3 H196990 2.248 0.971 11.187 1.4860 -1.0346 1.3230 13472TIP3 H296991 2.375 1.041 11.230 0.3160 2.0942 -0.0407 13473TIP3 OH296992 3.643 11.730 9.205 0.3505 -0.1015 0.1772 13473TIP3 H196993 3.557 11.697 9.180 -0.7905 1.8478 1.2660 13473TIP3 H296994 3.672 11.780 9.129 -0.0948 0.3421 0.2955 13474TIP3 OH296995 10.627 11.405 1.626 -0.3637 0.5524 0.1869 13474TIP3 H196996 10.628 11.355 1.707 -1.0091 -0.2945 -0.3091 13474TIP3 H296997 10.558 11.471 1.639 -1.1155 -0.1749 0.0019 13475TIP3 OH296998 11.516 5.972 1.523 -0.4954 0.6893 0.7390 13475TIP3 H196999 11.508 5.993 1.616 -2.1797 0.4925 0.6660 13475TIP3 H297000 11.578 6.036 1.489 0.6833 0.3207 2.1192 13476TIP3 OH297001 4.838 10.833 1.410 -0.6358 -0.0328 -0.0123 13476TIP3 H197002 4.766 10.835 1.348 -0.0476 -1.1551 -0.7817 13476TIP3 H297003 4.889 10.912 1.393 -1.3960 0.5073 0.1994 13477TIP3 OH297004 4.857 1.008 9.905 -0.0457 -0.3396 -0.6542 13477TIP3 H197005 4.854 1.102 9.926 0.3614 -0.6043 0.6896 13477TIP3 H297006 4.768 0.987 9.879 0.0026 0.5537 -1.6183 13478TIP3 OH297007 1.686 7.128 0.471 -0.4014 -0.2175 -0.1990 13478TIP3 H197008 1.668 7.120 0.565 -1.0416 1.5562 -0.1476 13478TIP3 H297009 1.709 7.220 0.458 0.7528 -0.6669 -1.6260 13479TIP3 OH297010 0.580 2.863 1.845 -0.0068 0.1931 0.9754 13479TIP3 H197011 0.595 2.869 1.750 3.4555 0.6082 1.3883 13479TIP3 H297012 0.550 2.951 1.870 -2.5259 -0.3634 0.1410 13480TIP3 OH297013 3.886 5.732 11.101 0.4972 0.3779 0.3141 13480TIP3 H197014 3.868 5.757 11.011 2.0341 1.9319 0.3961 13480TIP3 H297015 3.802 5.741 11.146 0.6207 4.5242 0.0863 13481TIP3 OH297016 3.457 5.063 1.952 -0.1684 0.0321 0.1196 13481TIP3 H197017 3.424 4.979 1.920 -0.2432 0.1795 -0.1959 13481TIP3 H297018 3.379 5.108 1.984 -0.0407 -0.2671 0.8664 13482TIP3 OH297019 3.907 5.835 1.741 0.4171 0.1998 0.4478 13482TIP3 H197020 3.967 5.775 1.786 -0.4117 -0.8234 0.2340 13482TIP3 H297021 3.901 5.801 1.652 1.1748 1.5617 -0.1478 13483TIP3 OH297022 4.482 6.179 0.204 -0.3115 -0.7527 0.5313 13483TIP3 H197023 4.468 6.136 0.288 -2.9134 1.2525 1.2659 13483TIP3 H297024 4.395 6.207 0.176 0.7840 0.9664 -1.5321 13484TIP3 OH297025 6.219 4.592 3.010 -0.0649 -0.1475 0.4942 13484TIP3 H197026 6.173 4.652 2.951 1.5946 -0.7129 -1.5105 13484TIP3 H297027 6.204 4.627 3.097 -0.6637 2.1319 -0.4595 13485TIP3 OH297028 1.816 6.688 9.352 -0.7814 -0.5945 0.1920 13485TIP3 H197029 1.878 6.691 9.425 0.3074 -0.7120 -0.7040 13485TIP3 H297030 1.740 6.738 9.383 -1.0021 -1.9158 1.9710 13486TIP3 OH297031 6.864 5.025 2.583 -0.0513 0.1002 -0.0236 13486TIP3 H197032 6.899 4.972 2.512 -0.8990 -1.1306 0.4450 13486TIP3 H297033 6.779 5.054 2.552 -1.8125 -2.9198 1.5102 13487TIP3 OH297034 1.601 6.513 11.080 -0.1313 -0.1374 0.2582 13487TIP3 H197035 1.637 6.594 11.043 0.8103 -0.8911 -0.5277 13487TIP3 H297036 1.519 6.499 11.033 -0.1618 0.2178 0.2056 13488TIP3 OH297037 11.734 3.671 7.721 -0.7827 0.0105 -0.1020 13488TIP3 H197038 11.802 3.668 7.654 0.4932 0.1126 1.1609 13488TIP3 H297039 11.744 3.590 7.770 -1.1692 0.3227 0.5005 13489TIP3 OH297040 1.997 10.477 3.944 0.4155 -0.3624 0.2317 13489TIP3 H197041 1.991 10.382 3.931 0.6893 -0.4812 0.9355 13489TIP3 H297042 2.025 10.510 3.859 0.6526 -0.9520 0.0714 13490TIP3 OH297043 11.865 4.921 3.016 0.2574 -0.3705 -0.4817 13490TIP3 H197044 11.892 4.915 2.925 0.1013 1.8687 -0.7273 13490TIP3 H297045 11.895 4.839 3.055 0.9517 -1.0731 -2.3656 13491TIP3 OH297046 7.066 9.190 3.821 0.7187 -0.2664 -0.0584 13491TIP3 H197047 7.016 9.271 3.830 -0.2013 -0.9208 0.8845 13491TIP3 H297048 7.109 9.199 3.735 2.2200 2.0487 0.8344 13492TIP3 OH297049 11.071 8.009 11.614 0.6710 -0.6345 0.1585 13492TIP3 H197050 10.981 8.027 11.590 0.8410 -0.7654 -0.5979 13492TIP3 H297051 11.103 7.948 11.547 1.1300 -1.0761 0.7643 13493TIP3 OH297052 6.340 0.139 10.811 -0.0244 -0.3179 0.5029 13493TIP3 H197053 6.306 0.057 10.847 -0.7021 -0.0466 0.4792 13493TIP3 H297054 6.289 0.208 10.854 0.4060 0.0898 0.3736 13494TIP3 OH297055 8.502 3.183 0.702 -0.1233 -0.0615 -0.0030 13494TIP3 H197056 8.422 3.133 0.690 -1.2334 1.6628 -0.0243 13494TIP3 H297057 8.495 3.219 0.790 -0.0224 1.2127 -0.4991 13495TIP3 OH297058 0.113 9.009 2.703 -0.0483 0.0552 0.1330 13495TIP3 H197059 0.207 9.006 2.689 -0.1410 0.4295 -0.6599 13495TIP3 H297060 0.085 9.091 2.661 -0.4504 0.9944 2.0821 13496TIP3 OH297061 8.289 11.432 0.678 0.1985 0.3408 0.4082 13496TIP3 H197062 8.313 11.376 0.752 -2.2535 -1.6774 -0.1749 13496TIP3 H297063 8.222 11.492 0.714 0.6409 0.8937 0.3258 13497TIP3 OH297064 7.642 9.861 2.343 -0.1302 -0.6654 -0.1462 13497TIP3 H197065 7.672 9.773 2.319 -0.0724 -0.6138 -0.2667 13497TIP3 H297066 7.721 9.907 2.370 -0.4203 -1.2321 1.8044 13498TIP3 OH297067 6.925 7.181 0.403 1.0430 -0.0613 0.1690 13498TIP3 H197068 6.914 7.092 0.437 2.9836 -0.7004 -0.6957 13498TIP3 H297069 6.946 7.168 0.310 -0.3998 1.4245 -0.4279 13499TIP3 OH297070 7.116 1.193 11.170 0.0142 -0.2481 0.3360 13499TIP3 H197071 7.070 1.247 11.235 1.1737 -0.7408 1.6123 13499TIP3 H297072 7.206 1.224 11.172 0.3789 -1.2515 0.0085 13500TIP3 OH297073 10.645 5.433 3.362 -0.3027 -0.3037 0.4025 13500TIP3 H197074 10.640 5.405 3.453 1.7802 -0.9986 0.3682 13500TIP3 H297075 10.624 5.354 3.312 1.8574 -0.8772 0.3157 13501TIP3 OH297076 1.462 2.057 3.685 0.1962 -0.0434 -0.0183 13501TIP3 H197077 1.380 2.040 3.731 -0.7267 0.5957 -1.3606 13501TIP3 H297078 1.495 1.970 3.662 0.7034 -0.3831 1.8172 13502TIP3 OH297079 0.810 1.808 12.459 0.1796 -0.1759 0.3422 13502TIP3 H197080 0.845 1.789 12.372 -1.0374 0.0331 -0.2079 13502TIP3 H297081 0.716 1.820 12.446 -0.0625 -0.3445 1.7194 13503TIP3 OH297082 8.786 2.995 2.387 -0.2791 -0.5076 -0.1463 13503TIP3 H197083 8.711 3.044 2.352 -0.2759 0.2589 0.8663 13503TIP3 H297084 8.843 2.981 2.312 -1.4264 -1.0988 -0.9379 13504TIP3 OH297085 8.626 2.419 2.272 -0.2274 -0.5999 0.1176 13504TIP3 H197086 8.601 2.407 2.180 0.1278 -1.6929 0.1470 13504TIP3 H297087 8.612 2.512 2.289 2.7965 0.3760 -1.9853 13505TIP3 OH297088 7.269 2.983 1.293 0.5172 -0.2913 -0.6249 13505TIP3 H197089 7.210 3.033 1.236 -1.7172 -0.2372 1.5575 13505TIP3 H297090 7.348 3.036 1.299 -0.3723 1.1671 -1.2672 13506TIP3 OH297091 3.801 1.402 2.215 0.3139 0.0504 -0.2537 13506TIP3 H197092 3.713 1.389 2.251 -0.5210 0.9377 -1.8719 13506TIP3 H297093 3.854 1.429 2.290 -1.2301 1.3117 0.4354 13507TIP3 OH297094 3.719 9.218 4.588 -0.2800 -0.6438 -0.1572 13507TIP3 H197095 3.717 9.163 4.509 -0.9745 -1.9119 0.7038 13507TIP3 H297096 3.698 9.157 4.659 -1.7338 0.8933 0.7749 13508TIP3 OH297097 7.776 9.308 1.361 0.0567 0.4894 -0.0492 13508TIP3 H197098 7.809 9.356 1.285 1.9128 -1.2986 -0.4695 13508TIP3 H297099 7.788 9.216 1.338 -0.9491 -0.1321 1.7504 13509TIP3 OH297100 9.302 7.342 8.589 -0.6087 0.4120 0.2718 13509TIP3 H197101 9.365 7.286 8.543 -1.0789 -0.1994 0.3596 13509TIP3 H297102 9.255 7.387 8.519 1.2347 2.4029 0.2103 13510TIP3 OH297103 0.760 4.346 10.657 -0.0352 0.0217 0.3128 13510TIP3 H197104 0.800 4.429 10.681 1.1666 -0.8088 1.2551 13510TIP3 H297105 0.822 4.305 10.596 -1.7084 0.8111 -2.1059 13511TIP3 OH297106 6.767 8.875 8.543 -0.3462 -0.3876 0.0405 13511TIP3 H197107 6.683 8.908 8.513 -0.5524 1.2677 2.1381 13511TIP3 H297108 6.830 8.943 8.518 0.3780 -1.5507 -1.3944 13512TIP3 OH297109 9.396 10.959 10.090 0.6309 -0.8972 -0.2658 13512TIP3 H197110 9.465 11.016 10.056 -0.6094 -0.2553 -1.8372 13512TIP3 H297111 9.443 10.892 10.140 2.2131 0.8272 0.6745 13513TIP3 OH297112 2.494 5.024 2.967 -0.1269 -0.1269 -0.1674 13513TIP3 H197113 2.567 5.016 3.029 1.1007 -1.4645 -1.7063 13513TIP3 H297114 2.461 5.113 2.981 0.5643 -0.1301 1.8678 13514TIP3 OH297115 7.504 10.040 3.077 -0.0265 -0.4493 -0.5708 13514TIP3 H197116 7.586 9.997 3.052 0.9002 -0.2438 1.8150 13514TIP3 H297117 7.523 10.134 3.072 0.4264 -0.3902 1.3493 13515TIP3 OH297118 0.022 3.505 1.235 -0.1431 -0.8197 -0.2883 13515TIP3 H197119 0.094 3.556 1.271 -0.7486 -1.1780 1.5085 13515TIP3 H297120 0.055 3.474 1.151 0.3817 2.1957 -1.3394 13516TIP3 OH297121 8.989 0.476 8.912 0.1816 0.6167 0.1131 13516TIP3 H197122 9.036 0.412 8.859 1.8055 2.1954 -0.4467 13516TIP3 H297123 9.030 0.471 8.998 -0.2706 0.3279 0.3176 13517TIP3 OH297124 5.867 3.556 0.384 0.0197 0.0861 -0.5461 13517TIP3 H197125 5.793 3.552 0.444 0.3938 -1.4160 -0.1249 13517TIP3 H297126 5.937 3.509 0.429 0.6213 -0.1978 -1.7192 13518TIP3 OH297127 9.831 7.638 11.821 0.3083 -0.2106 -0.0726 13518TIP3 H197128 9.834 7.609 11.730 -1.8728 -0.9756 0.0587 13518TIP3 H297129 9.826 7.734 11.816 -0.1423 -0.2655 -0.7695 13519TIP3 OH297130 7.640 1.416 1.896 -0.0653 0.0007 0.0416 13519TIP3 H197131 7.680 1.477 1.958 0.9258 -0.2823 -0.3021 13519TIP3 H297132 7.551 1.402 1.930 -0.2000 1.3611 0.3014 13520TIP3 OH297133 3.303 3.983 8.896 -0.0022 -0.8807 0.1234 13520TIP3 H197134 3.310 3.998 8.990 -2.0414 -1.1364 0.3775 13520TIP3 H297135 3.378 4.028 8.858 2.1522 -2.6186 2.0244 13521TIP3 OH297136 2.366 5.278 1.001 -0.1132 0.0564 0.4426 13521TIP3 H197137 2.431 5.224 1.047 -1.1002 0.8517 2.9623 13521TIP3 H297138 2.416 5.321 0.931 1.3915 -1.5865 0.4332 13522TIP3 OH297139 10.308 7.898 10.869 -0.1315 -0.3353 0.0966 13522TIP3 H197140 10.243 7.854 10.923 0.5703 0.7366 1.8998 13522TIP3 H297141 10.383 7.911 10.927 1.1249 -0.1753 -1.4811 13523TIP3 OH297142 7.748 7.804 0.871 0.4015 -0.2535 0.0974 13523TIP3 H197143 7.791 7.799 0.786 -1.0227 -1.2765 -0.5901 13523TIP3 H297144 7.657 7.823 0.852 0.1228 -0.1166 1.4233 13524TIP3 OH297145 4.221 0.885 8.488 0.1876 0.3173 -0.0081 13524TIP3 H197146 4.229 0.973 8.453 0.1256 0.1709 -0.3986 13524TIP3 H297147 4.176 0.835 8.419 0.5760 -0.1118 0.0389 13525TIP3 OH297148 7.590 5.634 8.056 0.3653 0.1668 0.2953 13525TIP3 H197149 7.521 5.694 8.026 -0.9635 -1.2580 0.3264 13525TIP3 H297150 7.602 5.655 8.148 -0.7689 -0.1960 0.5444 13526TIP3 OH297151 4.916 1.719 0.707 0.3292 -0.0844 0.1144 13526TIP3 H197152 4.965 1.723 0.789 -1.0262 1.2630 0.9055 13526TIP3 H297153 4.921 1.808 0.672 3.2095 -1.1639 -2.7748 13527TIP3 OH297154 7.144 3.717 3.844 0.7007 -0.5066 0.3983 13527TIP3 H197155 7.116 3.626 3.837 2.3682 -1.1962 1.9436 13527TIP3 H297156 7.194 3.734 3.763 0.0215 -0.8013 -0.0910 13528TIP3 OH297157 5.518 2.706 9.899 -0.0499 0.6097 0.0197 13528TIP3 H197158 5.523 2.674 9.808 -0.7407 -1.1176 0.5385 13528TIP3 H297159 5.567 2.641 9.949 -1.8962 0.0228 1.1899 13529TIP3 OH297160 11.639 0.702 11.029 0.3349 0.2806 -0.0792 13529TIP3 H197161 11.544 0.690 11.017 0.5744 -2.6646 0.2190 13529TIP3 H297162 11.649 0.796 11.041 -2.1743 1.1688 -3.1632 13530TIP3 OH297163 4.211 7.718 11.607 -0.2682 -0.1200 0.2549 13530TIP3 H197164 4.174 7.659 11.672 -2.3168 1.3876 0.5444 13530TIP3 H297165 4.301 7.686 11.594 -0.5387 -1.8192 2.1104 13531TIP3 OH297166 5.696 6.049 1.099 -0.0177 0.3531 0.1487 13531TIP3 H197167 5.676 6.141 1.085 -0.3725 0.0217 -1.8992 13531TIP3 H297168 5.791 6.045 1.108 -0.0927 1.0167 1.3395 13532TIP3 OH297169 5.587 9.922 9.771 0.4231 0.1462 0.0900 13532TIP3 H197170 5.528 9.896 9.841 0.2250 -1.0769 -0.4954 13532TIP3 H297171 5.530 9.962 9.705 0.0294 -1.9055 -0.9055 13533TIP3 OH297172 0.564 10.387 12.349 -0.0678 -0.3338 -0.3616 13533TIP3 H197173 0.602 10.445 12.284 1.0858 -1.9467 -1.1925 13533TIP3 H297174 0.630 10.320 12.363 -0.3826 -0.1943 2.3029 13534TIP3 OH297175 4.015 0.822 9.093 -0.3319 0.1851 0.1248 13534TIP3 H197176 4.032 0.885 9.023 0.4808 0.7973 0.8502 13534TIP3 H297177 3.926 0.843 9.123 -0.3426 0.5097 -0.1257 13535TIP3 OH297178 8.539 0.399 1.222 -0.0949 0.1172 0.2151 13535TIP3 H197179 8.619 0.446 1.200 -0.9308 1.8804 0.8206 13535TIP3 H297180 8.541 0.391 1.317 -0.6627 0.2160 0.2382 13536TIP3 OH297181 8.933 9.902 3.237 -0.4222 0.2494 0.1104 13536TIP3 H197182 8.915 9.950 3.318 1.0041 -1.4955 1.5510 13536TIP3 H297183 9.015 9.938 3.205 -0.5151 0.3134 -0.0582 13537TIP3 OH297184 4.237 10.313 1.211 -0.1998 -0.0343 0.4316 13537TIP3 H197185 4.167 10.375 1.193 0.6767 0.7284 -0.4823 13537TIP3 H297186 4.203 10.257 1.280 -1.1886 1.1752 0.9537 13538TIP3 OH297187 1.131 1.628 2.576 -0.4018 -0.0989 -0.0993 13538TIP3 H197188 1.137 1.587 2.662 0.3336 -0.1920 -0.1932 13538TIP3 H297189 1.221 1.647 2.551 -0.7304 2.1302 0.1781 13539TIP3 OH297190 11.448 0.460 1.323 0.1836 0.0669 0.0687 13539TIP3 H197191 11.385 0.530 1.337 -0.5388 -0.9911 2.8809 13539TIP3 H297192 11.400 0.392 1.276 -0.6657 -0.4614 1.6229 13540TIP3 OH297193 8.168 3.503 12.365 -0.3335 -0.2477 -0.2607 13540TIP3 H197194 8.095 3.563 12.352 -0.1505 0.1296 0.4031 13540TIP3 H297195 8.246 3.555 12.343 -0.3478 -1.2439 -2.9851 13541TIP3 OH297196 7.377 10.438 0.647 1.0172 -0.2558 -0.4949 13541TIP3 H197197 7.361 10.347 0.622 -0.9101 -0.2457 0.5576 13541TIP3 H297198 7.449 10.433 0.711 0.1030 -1.2069 0.5021 13542TIP3 OH297199 7.246 4.385 3.466 -0.0906 -0.0293 -0.1855 13542TIP3 H197200 7.178 4.326 3.431 -1.5243 1.5196 -0.1575 13542TIP3 H297201 7.243 4.461 3.407 2.2611 -0.2609 -0.6944 13543TIP3 OH297202 7.394 5.044 12.182 -0.1316 -0.7183 0.5719 13543TIP3 H197203 7.306 5.009 12.172 1.2128 -3.8537 -2.1882 13543TIP3 H297204 7.395 5.122 12.127 -0.5435 -2.1555 -1.5694 13544TIP3 OH297205 0.117 3.130 10.335 0.2077 -0.1284 0.0015 13544TIP3 H197206 0.024 3.141 10.313 0.7035 0.7838 -1.8336 13544TIP3 H297207 0.160 3.207 10.298 1.5974 0.0122 1.7358 13545TIP3 OH297208 0.844 3.880 3.706 -0.5458 0.2589 -0.3343 13545TIP3 H197209 0.768 3.899 3.652 -0.0469 2.9513 -0.2141 13545TIP3 H297210 0.854 3.957 3.762 2.1025 -0.1292 -0.1422 13546TIP3 OH297211 8.839 6.371 1.856 0.3688 0.1739 -0.0874 13546TIP3 H197212 8.800 6.303 1.800 0.2422 0.7550 -0.7139 13546TIP3 H297213 8.779 6.445 1.848 0.0397 0.0760 1.2768 13547TIP3 OH297214 10.206 7.646 1.615 0.1537 -0.7023 0.1086 13547TIP3 H197215 10.189 7.740 1.607 -0.9322 -0.5323 3.0397 13547TIP3 H297216 10.239 7.635 1.704 3.6570 -2.7579 -1.2662 13548TIP3 OH297217 4.382 1.251 12.191 0.1945 -0.1634 -0.3279 13548TIP3 H197218 4.306 1.255 12.249 0.3607 -0.2468 -0.1035 13548TIP3 H297219 4.443 1.193 12.235 1.5203 1.9938 0.8501 13549TIP3 OH297220 9.139 4.041 4.026 0.9264 -0.0191 0.0861 13549TIP3 H197221 9.046 4.062 4.030 1.4653 2.4633 2.4043 13549TIP3 H297222 9.162 4.015 4.115 2.0733 -2.9839 -0.9268 13550TIP3 OH297223 11.174 5.354 9.876 0.6325 0.0215 -0.8750 13550TIP3 H197224 11.158 5.443 9.844 2.4721 -0.1694 -2.5084 13550TIP3 H297225 11.110 5.300 9.830 -1.4272 0.5674 1.1361 13551TIP3 OH297226 9.847 2.284 11.029 -0.1045 0.1789 -0.9732 13551TIP3 H197227 9.865 2.193 11.050 1.0205 0.0853 -2.2637 13551TIP3 H297228 9.830 2.325 11.114 1.7664 -0.7143 -0.1123 13552TIP3 OH297229 11.264 9.362 10.919 0.2386 0.9279 0.3246 13552TIP3 H197230 11.320 9.419 10.971 2.7616 1.2107 -2.4984 13552TIP3 H297231 11.314 9.342 10.841 -2.4095 -1.4222 -0.9764 13553TIP3 OH297232 6.184 4.887 10.568 0.5580 -0.3167 0.4224 13553TIP3 H197233 6.135 4.847 10.496 -0.1389 -0.1059 0.7706 13553TIP3 H297234 6.275 4.881 10.541 0.2659 0.4071 -0.8319 13554TIP3 OH297235 0.519 9.919 3.978 0.2139 -0.2353 0.6898 13554TIP3 H197236 0.511 9.908 4.073 -1.0176 1.3190 0.7913 13554TIP3 H297237 0.535 10.012 3.966 -2.4070 0.1157 -0.7516 13555TIP3 OH297238 10.448 7.202 12.180 0.6491 0.2521 -0.2856 13555TIP3 H197239 10.433 7.212 12.086 -0.0211 2.5458 0.0047 13555TIP3 H297240 10.523 7.259 12.198 1.1686 -0.6535 0.4849 13556TIP3 OH297241 5.489 5.975 0.860 0.7414 -0.0034 -0.2300 13556TIP3 H197242 5.436 6.042 0.817 0.1833 -0.6310 -0.5362 13556TIP3 H297243 5.518 6.016 0.942 -1.8646 -0.2835 0.9517 13557TIP3 OH297244 5.416 6.239 12.559 -0.1097 0.1217 0.3748 13557TIP3 H197245 5.480 6.227 12.629 1.0732 -0.5835 -0.7875 13557TIP3 H297246 5.459 6.297 12.497 -0.6624 -0.2535 -0.3710 13558TIP3 OH297247 8.891 9.643 10.451 0.3565 -0.1739 -0.2247 13558TIP3 H197248 8.933 9.561 10.475 1.3105 0.2690 -0.3320 13558TIP3 H297249 8.805 9.618 10.418 1.6638 -1.4256 -3.0038 13559TIP3 OH297250 2.370 10.117 10.445 0.1939 0.0564 -0.0570 13559TIP3 H197251 2.369 10.059 10.369 -1.5556 -0.0186 -0.0109 13559TIP3 H297252 2.336 10.201 10.411 1.3952 0.6647 0.1872 13560TIP3 OH297253 11.489 9.427 10.266 0.5281 0.5077 -0.6123 13560TIP3 H197254 11.506 9.521 10.270 -1.2595 0.8469 0.3102 13560TIP3 H297255 11.518 9.393 10.351 1.1223 0.2184 -0.9236 13561TIP3 OH297256 3.541 3.653 2.486 -0.4213 -0.2780 0.2060 13561TIP3 H197257 3.568 3.571 2.443 -0.9032 -0.5932 0.4942 13561TIP3 H297258 3.606 3.667 2.554 -0.8156 -0.8873 0.7207 13562TIP3 OH297259 5.474 0.730 8.119 0.0995 -0.3435 0.3404 13562TIP3 H197260 5.478 0.819 8.085 0.9418 -0.4525 0.1361 13562TIP3 H297261 5.381 0.706 8.112 0.2182 -0.3777 -1.9851 13563TIP3 OH297262 8.025 10.463 9.981 -0.1273 0.1867 -0.0590 13563TIP3 H197263 7.973 10.389 10.012 -0.0097 -0.6964 -1.9002 13563TIP3 H297264 7.961 10.534 9.970 -0.4197 0.0414 0.6338 13564TIP3 OH297265 7.882 9.938 2.485 0.3543 0.4495 -0.4545 13564TIP3 H197266 7.897 9.885 2.564 -0.7171 -1.6533 -1.5636 13564TIP3 H297267 7.949 9.907 2.423 -1.3721 -1.0014 -1.7105 13565TIP3 OH297268 2.419 10.928 10.141 -0.7843 -0.5804 0.4893 13565TIP3 H197269 2.384 11.007 10.183 0.2275 -0.2873 0.8002 13565TIP3 H297270 2.506 10.953 10.112 -1.5593 -0.6478 -2.1719 13566TIP3 OH297271 11.498 1.485 8.148 -0.3956 0.7995 0.0861 13566TIP3 H197272 11.523 1.430 8.074 1.1943 -0.3874 1.4320 13566TIP3 H297273 11.574 1.541 8.163 -1.5649 2.6496 -0.5376 13567TIP3 OH297274 6.246 8.157 1.027 0.0033 0.9471 -0.3134 13567TIP3 H197275 6.190 8.233 1.042 -0.1039 0.7760 0.1708 13567TIP3 H297276 6.254 8.115 1.113 -0.5443 -0.0057 -0.7055 13568TIP3 OH297277 0.994 5.880 2.669 -1.0016 -0.2528 0.2437 13568TIP3 H197278 1.039 5.847 2.747 0.7441 2.4612 0.4968 13568TIP3 H297279 0.934 5.947 2.703 0.1498 1.3187 -0.7149 13569TIP3 OH297280 2.622 8.680 4.002 0.1331 -0.2929 0.1714 13569TIP3 H197281 2.700 8.734 4.014 1.9030 -2.6210 -0.0730 13569TIP3 H297282 2.554 8.725 4.052 1.3844 2.2301 -0.2120 13570TIP3 OH297283 0.314 2.797 0.794 0.1183 0.0877 -0.2467 13570TIP3 H197284 0.262 2.858 0.846 0.5898 1.9345 -1.8577 13570TIP3 H297285 0.405 2.816 0.817 0.2707 0.0244 -0.7768 13571TIP3 OH297286 2.033 4.266 10.615 0.1160 0.3405 -0.0215 13571TIP3 H197287 2.057 4.182 10.654 2.5850 0.3182 -1.3974 13571TIP3 H297288 1.948 4.251 10.575 1.3694 -2.2161 -2.0365 13572TIP3 OH297289 7.852 7.880 8.931 0.0576 0.6602 -0.2934 13572TIP3 H197290 7.901 7.878 9.013 -1.2535 1.2009 0.5268 13572TIP3 H297291 7.809 7.966 8.930 -0.4436 0.4170 -1.2409 13573TIP3 OH297292 5.939 11.249 3.604 -0.1011 -0.0440 -0.0007 13573TIP3 H197293 6.010 11.186 3.601 -1.7405 -1.9770 -1.5655 13573TIP3 H297294 5.924 11.272 3.512 -3.3927 -2.1362 -0.1693 13574TIP3 OH297295 0.992 11.864 10.713 -0.0864 -0.6424 0.4212 13574TIP3 H197296 1.064 11.880 10.653 0.0218 1.5114 1.0520 13574TIP3 H297297 0.982 11.769 10.713 2.3228 -0.9708 -0.1839 13575TIP3 OH297298 9.941 4.421 4.509 -0.0773 0.2158 -0.1579 13575TIP3 H197299 10.019 4.417 4.454 -0.8854 0.5964 -1.3433 13575TIP3 H297300 9.919 4.329 4.525 0.6165 0.1054 0.2067 13576TIP3 OH297301 0.274 6.608 9.240 0.5931 0.3053 -0.3847 13576TIP3 H197302 0.190 6.564 9.227 0.5320 -0.1464 1.2512 13576TIP3 H297303 0.325 6.545 9.293 1.6624 0.8992 -0.6906 13577TIP3 OH297304 7.374 9.264 4.386 -0.1422 -0.0204 -0.0441 13577TIP3 H197305 7.425 9.344 4.377 0.0798 -0.2107 -0.5007 13577TIP3 H297306 7.389 9.216 4.305 0.9254 -1.2145 0.8243 13578TIP3 OH297307 5.854 1.934 9.370 -0.3857 0.2737 -0.2049 13578TIP3 H197308 5.834 1.844 9.397 1.1381 0.1947 0.8541 13578TIP3 H297309 5.769 1.975 9.355 -1.1781 -0.8511 1.0031 13579TIP3 OH297310 7.653 7.718 9.260 0.1785 0.2924 -0.3802 13579TIP3 H197311 7.694 7.795 9.299 0.8033 0.2347 -0.9139 13579TIP3 H297312 7.571 7.750 9.222 -0.5237 0.3247 1.0845 13580TIP3 OH297313 9.394 4.897 12.447 0.0477 0.1667 -0.1585 13580TIP3 H197314 9.312 4.851 12.427 -0.4411 0.1768 1.6637 13580TIP3 H297315 9.372 4.990 12.435 -0.5052 0.2322 1.2227 13581TIP3 OH297316 2.497 4.525 11.095 0.2448 0.0690 0.1303 13581TIP3 H197317 2.561 4.454 11.101 0.8147 0.5894 0.3615 13581TIP3 H297318 2.549 4.604 11.110 -0.1489 0.6452 -1.3989 13582TIP3 OH297319 6.449 8.215 4.238 -0.2906 -0.4151 -0.4182 13582TIP3 H197320 6.383 8.162 4.193 0.1542 -0.5621 -0.8983 13582TIP3 H297321 6.461 8.171 4.322 -3.0486 1.3051 1.0307 13583TIP3 OH297322 5.135 10.784 0.919 0.5390 -0.0587 -0.6816 13583TIP3 H197323 5.106 10.702 0.959 2.4003 0.0121 0.9524 13583TIP3 H297324 5.230 10.785 0.931 0.5287 2.5871 -0.1767 13584TIP3 OH297325 10.213 1.165 1.831 -0.7219 0.1889 -0.5502 13584TIP3 H197326 10.207 1.080 1.875 0.4199 0.2817 -0.1751 13584TIP3 H297327 10.225 1.144 1.738 -1.6745 -0.0290 -0.6332 13585TIP3 OH297328 4.537 11.577 9.648 -0.2482 -0.1700 0.1098 13585TIP3 H197329 4.465 11.627 9.686 -1.0049 -0.4629 -0.9088 13585TIP3 H297330 4.614 11.603 9.699 -1.0004 0.4448 0.9478 13586TIP3 OH297331 10.947 8.351 0.145 -0.7652 -0.4037 0.0100 13586TIP3 H197332 10.902 8.301 0.077 -2.2145 -1.1641 1.4603 13586TIP3 H297333 11.016 8.293 0.176 -0.6995 -0.4253 -0.1795 13587TIP3 OH297334 5.667 5.222 0.328 0.0607 0.1109 0.3193 13587TIP3 H197335 5.652 5.309 0.365 -0.5739 -0.5095 1.5880 13587TIP3 H297336 5.620 5.223 0.244 -1.1409 0.5420 0.9772 13588TIP3 OH297337 0.831 11.796 10.133 0.1105 0.4323 0.8771 13588TIP3 H197338 0.919 11.771 10.159 -0.0888 -0.0268 1.1329 13588TIP3 H297339 0.837 11.813 10.039 0.5497 0.7716 0.9677 13589TIP3 OH297340 6.286 11.909 3.093 0.4896 -0.3041 -0.6270 13589TIP3 H197341 6.241 11.976 3.144 1.0039 0.9096 -1.7040 13589TIP3 H297342 6.316 11.845 3.158 2.2077 1.8020 0.8171 13590TIP3 OH297343 2.465 3.643 0.531 0.7933 0.2311 0.1623 13590TIP3 H197344 2.381 3.665 0.572 2.1346 0.4532 3.0214 13590TIP3 H297345 2.448 3.561 0.486 -1.5359 1.4723 -1.4702 13591TIP3 OH297346 1.002 1.104 0.954 0.5534 0.0510 -0.2566 13591TIP3 H197347 0.937 1.119 0.885 -0.6070 -2.1412 0.2811 13591TIP3 H297348 1.003 1.186 1.004 -1.9649 0.1105 -0.1714 13592TIP3 OH297349 10.111 2.367 11.307 0.3971 0.5229 -0.2601 13592TIP3 H197350 10.153 2.446 11.342 -0.4803 1.1053 -0.4557 13592TIP3 H297351 10.025 2.398 11.278 0.6942 -0.1628 -1.9379 13593TIP3 OH297352 0.633 8.452 9.664 0.0857 0.4106 -0.2681 13593TIP3 H197353 0.700 8.500 9.616 -1.6558 1.2359 -2.0115 13593TIP3 H297354 0.573 8.519 9.695 -0.7847 -0.4185 -0.1023 13594TIP3 OH297355 5.555 0.731 11.766 0.0013 0.1102 0.3254 13594TIP3 H197356 5.618 0.796 11.733 0.8830 -0.1655 1.3979 13594TIP3 H297357 5.579 0.650 11.723 -0.4394 0.2667 -0.2255 13595TIP3 OH297358 10.801 2.370 11.288 -0.3587 0.0651 -0.3353 13595TIP3 H197359 10.739 2.369 11.361 1.2524 -2.5955 1.1549 13595TIP3 H297360 10.753 2.329 11.216 -0.8608 -0.4795 0.2948 13596TIP3 OH297361 2.666 3.180 12.846 -0.8593 -0.2788 0.1280 13596TIP3 H197362 2.702 3.200 12.932 -0.7018 -0.9119 0.2097 13596TIP3 H297363 2.633 3.264 12.814 -0.5841 0.0290 0.6463 13597TIP3 OH297364 2.689 1.578 11.824 0.0504 0.1847 0.5193 13597TIP3 H197365 2.719 1.586 11.915 -2.5506 1.9022 1.3649 13597TIP3 H297366 2.606 1.531 11.830 0.1935 -0.3494 -1.0992 13598TIP3 OH297367 8.969 3.278 0.975 0.6213 -0.0919 -0.1640 13598TIP3 H197368 9.038 3.339 0.948 -1.1256 1.6537 -0.9241 13598TIP3 H297369 8.915 3.329 1.036 -0.7476 -0.9758 -0.5954 13599TIP3 OH297370 4.836 2.646 12.437 0.2720 0.1579 -0.0571 13599TIP3 H197371 4.885 2.631 12.356 -0.8934 -2.0244 -0.4603 13599TIP3 H297372 4.765 2.582 12.433 0.2670 -0.1286 2.7723 13600TIP3 OH297373 2.257 5.714 8.343 -0.2251 -0.0606 0.3377 13600TIP3 H197374 2.228 5.623 8.330 -1.7213 0.4506 -0.1535 13600TIP3 H297375 2.350 5.707 8.361 -0.0970 -1.6250 -0.6991 13601TIP3 OH297376 8.600 7.219 12.927 -0.4458 0.1420 -0.1578 13601TIP3 H197377 8.632 7.230 12.838 1.7047 0.4797 0.6188 13601TIP3 H297378 8.554 7.135 12.925 2.2654 -1.4343 -0.8912 13602TIP3 OH297379 10.181 2.435 4.205 0.7367 0.4326 -0.2506 13602TIP3 H197380 10.126 2.371 4.160 1.0255 0.2478 -0.3455 13602TIP3 H297381 10.152 2.520 4.172 -0.5154 0.4475 0.8211 13603TIP3 OH297382 8.897 7.413 12.904 -0.1038 0.1904 -0.1314 13603TIP3 H197383 8.854 7.348 12.960 -2.7263 0.7021 -1.3776 13603TIP3 H297384 8.914 7.366 12.823 1.4630 0.1035 0.2190 13604TIP3 OH297385 3.087 9.128 3.558 0.5244 -0.0471 -0.0363 13604TIP3 H197386 3.073 9.040 3.522 -0.9266 0.8006 -1.6798 13604TIP3 H297387 3.030 9.185 3.506 -0.9027 1.4673 2.9369 13605TIP3 OH297388 7.879 6.357 12.186 -0.0837 -0.2363 -0.4333 13605TIP3 H197389 7.914 6.299 12.255 0.1943 -0.7507 -0.9944 13605TIP3 H297390 7.847 6.297 12.119 0.3131 0.2708 -1.0796 13606TIP3 OH297391 4.442 3.918 12.309 0.2301 -0.0426 -0.5228 13606TIP3 H197392 4.536 3.916 12.327 0.4907 -0.1531 -1.8272 13606TIP3 H297393 4.401 3.910 12.395 1.4078 0.7339 0.1338 13607TIP3 OH297394 6.184 1.529 1.423 0.0379 -0.6431 0.8328 13607TIP3 H197395 6.270 1.487 1.422 -0.0949 -1.1593 -2.7744 13607TIP3 H297396 6.122 1.456 1.418 -0.3442 -0.2128 -1.6599 13608TIP3 OH297397 3.709 0.609 12.746 -0.1487 -0.4570 -0.2473 13608TIP3 H197398 3.621 0.625 12.713 0.1413 1.5310 -0.1888 13608TIP3 H297399 3.765 0.666 12.693 0.6782 0.7164 1.7668 13609TIP3 OH297400 2.098 1.160 8.845 -0.3897 -0.1131 -0.6728 13609TIP3 H197401 2.067 1.207 8.922 -0.3991 0.5252 -1.0559 13609TIP3 H297402 2.192 1.153 8.856 -0.2393 0.9762 -1.1256 13610TIP3 OH297403 5.307 8.099 10.969 1.3531 0.5242 -0.6709 13610TIP3 H197404 5.373 8.102 10.900 0.3762 -2.0095 -1.8444 13610TIP3 H297405 5.250 8.026 10.945 -1.8184 2.4496 0.3924 13611TIP3 OH297406 6.844 11.836 10.394 -0.4683 -0.1731 -0.2495 13611TIP3 H197407 6.871 11.756 10.348 1.1550 -0.2507 0.7510 13611TIP3 H297408 6.758 11.816 10.430 -0.0666 -1.4838 0.0134 13612TIP3 OH297409 4.421 8.184 1.144 -0.3972 0.0906 -0.0637 13612TIP3 H197410 4.470 8.140 1.213 -0.7847 -1.1497 -0.5609 13612TIP3 H297411 4.343 8.130 1.131 0.5427 -0.7440 -2.7450 13613TIP3 OH297412 8.936 7.864 11.667 -0.3581 0.0359 0.3310 13613TIP3 H197413 8.891 7.948 11.661 -0.8352 -0.1372 1.3418 13613TIP3 H297414 9.029 7.885 11.652 -0.1157 1.1445 2.9278 13614TIP3 OH297415 8.640 6.497 12.085 0.5903 0.1249 0.3691 13614TIP3 H197416 8.565 6.485 12.027 0.3364 -1.6204 1.0121 13614TIP3 H297417 8.601 6.508 12.172 0.9037 3.8042 0.1848 13615TIP3 OH297418 0.407 4.060 12.833 0.3522 -0.5468 -0.0665 13615TIP3 H197419 0.316 4.083 12.852 0.1689 0.2105 -1.7113 13615TIP3 H297420 0.418 4.078 12.740 1.9489 -1.4702 -0.0995 13616TIP3 OH297421 6.508 0.540 8.524 0.3374 0.3384 0.0324 13616TIP3 H197422 6.450 0.505 8.457 -0.4816 -0.1857 0.9778 13616TIP3 H297423 6.575 0.473 8.536 -0.1289 -0.0590 0.4779 13617TIP3 OH297424 1.297 7.133 11.479 0.6995 -0.3491 -0.0339 13617TIP3 H197425 1.242 7.211 11.486 -0.7455 -1.3266 -0.0424 13617TIP3 H297426 1.386 7.166 11.490 0.0303 1.0653 1.6674 13618TIP3 OH297427 6.828 4.449 0.598 -0.2908 0.4190 -0.0430 13618TIP3 H197428 6.734 4.441 0.614 -0.2397 0.8383 0.5166 13618TIP3 H297429 6.847 4.542 0.612 0.9538 -0.2699 4.2887 13619TIP3 OH297430 5.053 1.547 0.457 -0.4611 0.1305 0.2437 13619TIP3 H197431 5.002 1.554 0.538 1.1222 0.5168 1.2573 13619TIP3 H297432 5.107 1.469 0.470 0.8969 1.0394 0.2400 13620TIP3 OH297433 0.436 11.914 11.185 0.4260 0.2042 0.0604 13620TIP3 H197434 0.393 11.922 11.100 0.1737 -2.6361 -0.1803 13620TIP3 H297435 0.373 11.867 11.240 1.9524 -1.2609 0.6538 13621TIP3 OH297436 3.413 7.969 12.604 0.8470 0.3157 0.2703 13621TIP3 H197437 3.475 7.941 12.538 1.6825 1.4447 0.5414 13621TIP3 H297438 3.349 8.022 12.557 1.5800 1.3248 0.3768 13622TIP3 OH297439 8.702 9.559 3.537 -0.1197 -0.0756 -0.8710 13622TIP3 H197440 8.641 9.630 3.519 1.1030 1.1454 -0.3710 13622TIP3 H297441 8.776 9.575 3.480 2.4145 2.0480 2.6472 13623TIP3 OH297442 8.650 6.817 11.672 0.3967 -0.3462 0.1183 13623TIP3 H197443 8.696 6.863 11.741 0.9552 0.7389 -0.9356 13623TIP3 H297444 8.687 6.729 11.672 1.2547 0.0113 0.3991 13624TIP3 OH297445 10.151 2.530 9.900 0.3373 0.0700 -0.4209 13624TIP3 H197446 10.066 2.543 9.942 0.1444 -0.9822 -0.4615 13624TIP3 H297447 10.184 2.619 9.884 -0.7596 0.4922 -0.4192 13625TIP3 OH297448 7.651 10.654 9.485 0.6361 -0.0173 0.4138 13625TIP3 H197449 7.732 10.688 9.525 -0.1393 2.3854 0.1006 13625TIP3 H297450 7.597 10.627 9.559 0.4615 1.4697 0.8707 13626TIP3 OH297451 6.786 3.013 2.338 -0.0474 0.2826 0.4460 13626TIP3 H197452 6.788 3.001 2.433 0.2234 1.3121 0.5895 13626TIP3 H297453 6.877 3.032 2.315 -0.1247 0.0960 -0.0072 13627TIP3 OH297454 10.628 5.643 1.381 -0.0145 -0.1305 0.0526 13627TIP3 H197455 10.559 5.593 1.424 0.6070 -1.2462 -0.2228 13627TIP3 H297456 10.705 5.631 1.437 0.8248 -1.6563 -1.3472 13628TIP3 OH297457 5.380 1.537 2.412 -0.0451 -0.2371 0.7933 13628TIP3 H197458 5.371 1.623 2.370 2.3722 -0.4858 -0.3553 13628TIP3 H297459 5.352 1.475 2.345 -0.1236 -0.4487 1.0212 13629TIP3 OH297460 11.869 5.002 1.594 0.0169 0.2329 0.4305 13629TIP3 H197461 11.933 4.972 1.529 -0.1761 0.2179 0.2454 13629TIP3 H297462 11.821 5.071 1.550 -0.2329 0.1026 0.4977 13630TIP3 OH297463 8.992 6.522 10.397 0.0543 -0.2823 0.8958 13630TIP3 H197464 8.998 6.617 10.397 1.1983 -0.2477 3.6764 13630TIP3 H297465 9.070 6.493 10.446 -1.0901 -2.5335 1.5555 13631TIP3 OH297466 0.770 11.492 12.211 0.0685 -0.0583 0.6950 13631TIP3 H197467 0.770 11.407 12.168 0.6981 -0.4556 1.4545 13631TIP3 H297468 0.862 11.507 12.236 -0.0620 0.7568 0.7372 13632TIP3 OH297469 10.930 4.767 1.804 0.1504 -0.0397 0.7132 13632TIP3 H197470 10.945 4.675 1.782 0.2426 0.0454 0.4144 13632TIP3 H297471 10.985 4.782 1.881 1.1333 0.1020 0.0001 13633TIP3 OH297472 0.111 7.567 11.391 0.4774 0.4277 -0.6145 13633TIP3 H197473 0.065 7.585 11.473 0.0270 -0.1189 -0.7442 13633TIP3 H297474 0.041 7.545 11.328 0.9158 -0.5494 -0.7760 13634TIP3 OH297475 1.883 7.186 9.465 -0.3784 -0.1158 -0.4275 13634TIP3 H197476 1.907 7.135 9.387 3.1874 -0.8338 0.9860 13634TIP3 H297477 1.935 7.265 9.459 -0.1297 -0.1344 1.1604 13635TIP3 OH297478 4.190 10.259 10.215 0.1220 0.2677 -0.0646 13635TIP3 H197479 4.185 10.166 10.193 -1.8707 0.0988 0.8620 13635TIP3 H297480 4.150 10.265 10.302 -1.8956 2.2560 -1.0329 13636TIP3 OH297481 9.508 2.292 10.225 -0.5106 -0.6554 -0.4041 13636TIP3 H197482 9.455 2.341 10.288 -0.0748 0.7301 -1.0631 13636TIP3 H297483 9.486 2.200 10.240 -2.2003 -0.1874 0.1299 13637TIP3 OH297484 7.013 11.643 9.372 -0.7050 0.4936 0.7901 13637TIP3 H197485 6.929 11.631 9.327 0.3274 -0.9311 -0.9053 13637TIP3 H297486 7.022 11.737 9.382 -1.0877 0.9063 -1.9585 13638TIP3 OH297487 6.753 4.554 1.734 -0.0640 -0.0197 0.8005 13638TIP3 H197488 6.685 4.587 1.675 -0.1652 -0.6151 0.5666 13638TIP3 H297489 6.725 4.580 1.821 -0.1166 0.5323 0.6204 13639TIP3 OH297490 4.463 6.531 4.338 -0.1212 -0.0105 -0.1900 13639TIP3 H197491 4.429 6.599 4.396 -1.1367 -0.2736 -0.4591 13639TIP3 H297492 4.528 6.484 4.391 0.2843 0.9001 0.1305 13640TIP3 OH297493 9.057 11.591 12.807 -0.4041 0.4160 -0.1950 13640TIP3 H197494 9.104 11.668 12.775 0.6657 -0.8293 -1.8626 13640TIP3 H297495 9.089 11.579 12.896 0.0878 1.3972 -0.2260 13641TIP3 OH297496 3.094 0.668 3.450 -0.4354 -0.1683 0.4159 13641TIP3 H197497 3.187 0.676 3.468 -0.1511 0.8908 -1.2840 13641TIP3 H297498 3.089 0.649 3.356 -1.9226 -0.6576 0.5567 13642TIP3 OH297499 10.649 3.793 1.955 -0.3094 -0.4961 -0.2080 13642TIP3 H197500 10.606 3.843 2.024 -0.9121 -1.8682 0.4457 13642TIP3 H297501 10.715 3.740 2.001 1.6905 1.0504 -1.1051 13643TIP3 OH297502 0.457 3.870 11.647 -0.3401 0.3536 0.3857 13643TIP3 H197503 0.370 3.832 11.662 -0.7643 1.3717 0.6209 13643TIP3 H297504 0.499 3.811 11.585 -1.4540 0.2043 -0.2440 13644TIP3 OH297505 8.240 0.190 11.743 -0.3673 -0.6002 0.2531 13644TIP3 H197506 8.252 0.204 11.649 -0.3262 0.8360 0.4495 13644TIP3 H297507 8.249 0.278 11.782 -2.4196 -0.8312 1.3740 13645TIP3 OH297508 5.621 8.848 1.083 -0.9518 0.0161 -0.6352 13645TIP3 H197509 5.530 8.875 1.098 -0.6935 0.1639 0.7282 13645TIP3 H297510 5.666 8.867 1.165 0.1977 -0.5711 -1.1089 13646TIP3 OH297511 8.891 8.684 3.094 0.3045 -0.4289 -0.2021 13646TIP3 H197512 8.965 8.628 3.115 1.1530 0.3690 -0.9787 13646TIP3 H297513 8.889 8.748 3.166 0.3582 -0.4521 -0.1795 13647TIP3 OH297514 3.544 7.604 1.389 0.9470 0.1517 0.5458 13647TIP3 H197515 3.544 7.607 1.484 -1.4721 -0.9250 0.6589 13647TIP3 H297516 3.588 7.521 1.368 1.2885 0.2861 0.7218 13648TIP3 OH297517 1.058 4.080 9.627 -0.5738 -0.5990 -0.2408 13648TIP3 H197518 0.965 4.057 9.638 0.0359 -2.8150 0.7784 13648TIP3 H297519 1.070 4.085 9.532 -1.3960 -1.8956 -0.4325 13649TIP3 OH297520 3.537 3.600 12.315 -0.1657 0.0323 0.0892 13649TIP3 H197521 3.479 3.662 12.271 -1.7994 -1.2570 0.3062 13649TIP3 H297522 3.594 3.654 12.368 -0.2818 1.4380 -1.1572 13650TIP3 OH297523 4.331 0.325 7.853 0.2943 0.1353 -0.1401 13650TIP3 H197524 4.326 0.243 7.804 1.9746 -0.6778 0.9446 13650TIP3 H297525 4.393 0.307 7.923 -1.6981 1.3384 2.1008 13651TIP3 OH297526 9.794 6.773 9.858 0.7356 -0.1260 0.7553 13651TIP3 H197527 9.724 6.832 9.831 1.6227 0.8669 0.5635 13651TIP3 H297528 9.814 6.799 9.948 1.1159 -0.1495 0.6775 13652TIP3 OH297529 1.528 8.390 3.190 0.0730 -0.1989 0.1978 13652TIP3 H197530 1.597 8.430 3.137 1.3466 -0.8863 1.2878 13652TIP3 H297531 1.483 8.330 3.131 0.4812 0.1692 -0.4893 13653TIP3 OH297532 0.468 0.733 9.935 0.1559 -0.6132 -0.0874 13653TIP3 H197533 0.516 0.669 9.882 -0.2454 -1.0919 0.1311 13653TIP3 H297534 0.529 0.757 10.005 -0.4091 -2.2638 1.0075 13654TIP3 OH297535 8.957 2.892 2.194 -0.9489 -0.2267 0.4819 13654TIP3 H197536 8.969 2.797 2.192 0.5003 -0.0481 -0.1994 13654TIP3 H297537 8.996 2.924 2.113 -0.4003 1.0566 1.2205 13655TIP3 OH297538 0.448 10.772 2.672 -0.4087 -0.1519 0.3569 13655TIP3 H197539 0.422 10.798 2.584 -1.9233 -1.9775 0.2066 13655TIP3 H297540 0.432 10.678 2.675 2.9948 -0.8605 1.4550 13656TIP3 OH297541 0.849 7.953 1.651 0.3583 -0.9914 0.1685 13656TIP3 H197542 0.860 8.032 1.598 0.0326 -0.2024 1.2384 13656TIP3 H297543 0.798 7.894 1.596 0.4109 -0.3763 -0.5668 13657TIP3 OH297544 3.459 5.574 10.790 0.3312 0.5852 0.0984 13657TIP3 H197545 3.437 5.564 10.883 -1.2769 0.7044 -0.2550 13657TIP3 H297546 3.498 5.661 10.784 -0.4432 0.9680 0.5069 13658TIP3 OH297547 7.405 1.054 9.345 -0.4923 -0.3492 -0.3559 13658TIP3 H197548 7.378 1.134 9.389 -1.3201 -0.8633 0.0979 13658TIP3 H297549 7.444 1.084 9.263 0.1889 0.5642 0.2863 13659TIP3 OH297550 11.714 2.494 10.684 -0.2761 0.1698 -0.8385 13659TIP3 H197551 11.653 2.528 10.750 1.8266 1.4147 0.5796 13659TIP3 H297552 11.730 2.569 10.626 0.0806 -0.0652 -1.0471 13660TIP3 OH297553 5.828 9.923 11.710 -0.0739 -0.6011 -0.3292 13660TIP3 H197554 5.788 9.836 11.702 0.5184 -0.8130 -1.1184 13660TIP3 H297555 5.817 9.945 11.803 -1.2175 -1.0277 -0.3458 13661TIP3 OH297556 6.916 3.180 12.490 0.3537 0.6201 -0.3454 13661TIP3 H197557 6.993 3.185 12.547 0.7399 2.9730 -0.9767 13661TIP3 H297558 6.939 3.234 12.414 -1.3046 -0.0064 -1.3544 13662TIP3 OH297559 0.114 3.200 12.487 0.0327 -0.2913 0.1141 13662TIP3 H197560 0.128 3.285 12.528 -0.3952 -0.5088 0.7174 13662TIP3 H297561 0.202 3.171 12.463 0.0683 0.9414 -1.3988 13663TIP3 OH297562 7.348 10.481 1.984 0.0550 0.1068 -0.2236 13663TIP3 H197563 7.322 10.484 1.891 -2.3495 -0.9052 0.3288 13663TIP3 H297564 7.310 10.400 2.017 0.8528 0.4524 1.6670 13664TIP3 OH297565 10.419 6.135 8.185 -0.4920 0.0835 0.6725 13664TIP3 H197566 10.357 6.166 8.119 -0.9408 -1.3282 0.3958 13664TIP3 H297567 10.366 6.083 8.245 0.3453 -0.7544 0.6992 13665TIP3 OH297568 7.717 2.940 1.178 0.4706 -0.0125 0.5224 13665TIP3 H197569 7.682 2.862 1.136 0.4792 0.5268 -0.5391 13665TIP3 H297570 7.715 2.921 1.272 -1.5644 -0.4291 0.4255 13666TIP3 OH297571 1.896 3.185 1.028 -0.0157 -0.1073 0.1699 13666TIP3 H197572 1.850 3.172 1.111 0.4398 -0.5791 0.3581 13666TIP3 H297573 1.830 3.221 0.969 -0.6128 -0.7164 0.4533 13667TIP3 OH297574 9.477 8.753 11.978 -0.0345 -0.4147 -0.0209 13667TIP3 H197575 9.421 8.746 11.901 1.9134 -1.1488 -1.4371 13667TIP3 H297576 9.535 8.678 11.972 2.6033 1.4937 0.1196 13668TIP3 OH297577 7.082 11.748 1.385 -0.3763 0.4330 -0.0978 13668TIP3 H197578 7.143 11.813 1.350 -0.4901 0.8717 0.5095 13668TIP3 H297579 7.031 11.795 1.450 -0.4446 -0.2709 0.3696 13669TIP3 OH297580 3.399 5.403 0.215 0.1347 0.1864 0.3084 13669TIP3 H197581 3.431 5.492 0.232 0.3495 0.4478 -1.2730 13669TIP3 H297582 3.362 5.374 0.298 -0.2467 1.8894 0.7723 13670TIP3 OH297583 1.722 11.141 11.763 0.3732 -0.0947 -0.4859 13670TIP3 H197584 1.795 11.130 11.702 0.6458 1.3465 -0.4641 13670TIP3 H297585 1.660 11.197 11.716 -1.2397 -2.0928 -0.8947 13671TIP3 OH297586 8.596 5.907 9.151 0.4813 -0.1545 -0.3203 13671TIP3 H197587 8.656 5.842 9.115 0.1477 0.5609 -2.3282 13671TIP3 H297588 8.627 5.991 9.117 -0.2356 0.5189 0.6028 13672TIP3 OH297589 2.656 10.591 3.104 0.0051 -0.1443 -0.4676 13672TIP3 H197590 2.697 10.639 3.032 2.7507 0.0401 1.1069 13672TIP3 H297591 2.647 10.655 3.174 0.4703 -1.0769 0.4661 13673TIP3 OH297592 1.196 5.598 1.732 0.4662 -0.1859 0.7327 13673TIP3 H197593 1.162 5.683 1.760 -0.9267 -0.8094 0.9847 13673TIP3 H297594 1.289 5.615 1.714 -0.3571 2.1189 -2.1384 13674TIP3 OH297595 0.485 6.729 10.061 0.0722 0.2158 0.0428 13674TIP3 H197596 0.564 6.780 10.078 0.5904 -0.8310 0.9480 13674TIP3 H297597 0.477 6.672 10.137 -1.2643 -0.0700 -0.2916 13675TIP3 OH297598 0.812 7.453 7.949 0.2530 0.4124 -0.0395 13675TIP3 H197599 0.866 7.525 7.918 2.0116 -1.6325 -2.1572 13675TIP3 H297600 0.732 7.457 7.897 -1.3022 2.7787 2.3088 13676TIP3 OH297601 2.540 3.780 5.070 -0.0108 0.2276 0.3544 13676TIP3 H197602 2.633 3.791 5.091 0.6620 -0.7129 -1.7774 13676TIP3 H297603 2.512 3.866 5.039 0.7078 0.1038 -0.7296 13677TIP3 OH297604 1.800 4.691 3.708 0.6033 -0.0672 0.7954 13677TIP3 H197605 1.758 4.643 3.636 -0.5458 -0.4112 1.6613 13677TIP3 H297606 1.817 4.624 3.774 -0.6097 0.6172 1.8361 13678TIP3 OH297607 1.884 9.382 2.662 -0.4697 0.7240 -0.0791 13678TIP3 H197608 1.902 9.363 2.571 1.6258 -1.8160 0.7484 13678TIP3 H297609 1.970 9.390 2.703 -1.2638 -0.7290 2.1003 13679TIP3 OH297610 5.609 1.747 0.990 0.3479 -0.4587 0.3234 13679TIP3 H197611 5.571 1.760 1.077 0.2984 -0.8797 0.3712 13679TIP3 H297612 5.565 1.811 0.935 1.6889 1.0676 0.9627 13680TIP3 OH297613 8.816 7.358 3.521 0.1301 0.1537 -0.1457 13680TIP3 H197614 8.753 7.346 3.450 -1.1661 -1.9271 1.2680 13680TIP3 H297615 8.770 7.412 3.585 -0.0078 -0.8441 0.6096 13681TIP3 OH297616 2.416 10.720 4.960 0.2191 -0.2410 -0.0846 13681TIP3 H197617 2.374 10.655 4.904 -2.5433 -0.4170 1.9821 13681TIP3 H297618 2.408 10.685 5.049 -0.3988 2.3359 0.9822 13682TIP3 OH297619 10.852 0.469 1.179 0.2227 -0.1672 -0.5200 13682TIP3 H197620 10.814 0.519 1.251 -0.4312 -1.0667 -0.2126 13682TIP3 H297621 10.927 0.423 1.219 0.1877 -0.2447 -0.5428 13683TIP3 OH297622 10.140 6.293 3.313 -0.4143 -0.6550 0.1416 13683TIP3 H197623 10.228 6.258 3.299 -0.3894 -0.5107 -0.0756 13683TIP3 H297624 10.084 6.240 3.256 -0.5055 -0.9129 0.4718 13684TIP3 OH297625 2.730 1.521 9.534 -0.0025 0.0132 -0.1546 13684TIP3 H197626 2.707 1.576 9.459 1.4498 0.4238 -0.3282 13684TIP3 H297627 2.648 1.512 9.583 -0.0321 3.5714 0.6904 13685TIP3 OH297628 1.838 3.399 3.775 0.3193 0.0653 0.2740 13685TIP3 H197629 1.859 3.438 3.860 -0.9320 -0.6318 0.9400 13685TIP3 H297630 1.833 3.305 3.792 -1.4300 0.0262 -0.1821 13686TIP3 OH297631 5.879 2.576 3.313 0.0936 -0.6866 0.2157 13686TIP3 H197632 5.909 2.546 3.399 -0.2856 -2.2099 -0.1723 13686TIP3 H297633 5.855 2.497 3.266 -2.0040 0.2633 -0.4588 13687TIP3 OH297634 8.581 9.619 3.197 0.1780 0.0131 -0.0224 13687TIP3 H197635 8.535 9.659 3.123 -0.8562 0.6777 0.9440 13687TIP3 H297636 8.555 9.527 3.194 0.1347 0.0389 -0.4905 13688TIP3 OH297637 5.807 1.866 2.127 -0.1659 0.4474 -0.7459 13688TIP3 H197638 5.816 1.946 2.177 -0.7045 -0.2641 0.5362 13688TIP3 H297639 5.719 1.870 2.091 0.2766 1.0323 -1.8042 13689TIP3 OH297640 0.906 3.126 1.195 -0.6641 0.2605 -0.4958 13689TIP3 H197641 0.839 3.076 1.150 -2.2053 1.7585 0.0022 13689TIP3 H297642 0.862 3.159 1.274 0.1108 2.6508 -0.9772 13690TIP3 OH297643 7.890 0.071 1.363 -0.4950 0.2069 0.1422 13690TIP3 H197644 7.929 0.060 1.276 -0.4075 2.9939 -0.2633 13690TIP3 H297645 7.806 0.025 1.358 -0.5529 0.4479 -1.4701 13691TIP3 OH297646 9.197 6.683 11.948 0.2229 0.7840 0.0873 13691TIP3 H197647 9.212 6.684 11.854 0.8923 2.6911 0.1625 13691TIP3 H297648 9.207 6.775 11.975 1.2404 0.1302 2.1870 13692TIP3 OH297649 3.566 9.015 12.499 -0.0292 -0.1766 0.1667 13692TIP3 H197650 3.530 8.971 12.577 -0.8097 1.7334 0.9555 13692TIP3 H297651 3.494 9.014 12.436 -0.4770 0.9403 0.6244 13693TIP3 OH297652 6.180 1.827 5.299 0.7727 -0.8326 -0.3882 13693TIP3 H197653 6.223 1.768 5.237 0.3625 -0.1859 -1.3110 13693TIP3 H297654 6.096 1.847 5.258 0.7695 0.1316 0.0671 13694TIP3 OH297655 10.835 8.613 11.578 0.4651 -0.2315 0.3407 13694TIP3 H197656 10.850 8.620 11.672 0.6492 0.7805 0.2458 13694TIP3 H297657 10.908 8.559 11.546 -0.2148 -1.5482 0.9153 13695TIP3 OH297658 11.335 3.794 7.731 -0.2024 0.3645 -0.2170 13695TIP3 H197659 11.269 3.799 7.662 -1.0196 3.9081 0.6007 13695TIP3 H297660 11.315 3.713 7.778 -1.1989 -0.8350 -2.5706 13696TIP3 OH297661 8.706 7.489 11.659 -0.2066 0.2026 -0.1741 13696TIP3 H197662 8.771 7.498 11.729 1.6260 -1.5542 -1.5477 13696TIP3 H297663 8.721 7.565 11.603 1.7849 -0.9477 -1.2895 13697TIP3 OH297664 5.823 7.940 0.597 0.4677 -0.7576 -0.1419 13697TIP3 H197665 5.892 7.927 0.532 -0.4580 -1.4040 -1.0209 13697TIP3 H297666 5.820 8.035 0.610 1.5645 -0.7249 -0.0282 13698TIP3 OH297667 5.064 10.347 1.829 -0.5922 -0.8798 -0.0833 13698TIP3 H197668 5.008 10.388 1.895 -0.0154 -0.5383 0.1984 13698TIP3 H297669 5.104 10.273 1.875 -2.2448 -2.3176 -0.8004 13699TIP3 OH297670 3.277 7.414 11.768 -0.1813 -0.2734 0.1175 13699TIP3 H197671 3.323 7.492 11.738 -2.7107 0.5925 -1.8827 13699TIP3 H297672 3.236 7.378 11.689 -3.0981 -0.7938 1.7040 13700TIP3 OH297673 11.172 0.913 9.493 0.2832 1.3240 -0.3019 13700TIP3 H197674 11.225 0.940 9.418 1.3788 -0.5026 -0.2512 13700TIP3 H297675 11.236 0.897 9.563 -0.3197 -0.6679 -0.1506 13701TIP3 OH297676 8.948 0.980 9.342 0.3843 0.0321 0.5468 13701TIP3 H197677 8.902 1.061 9.318 -0.2188 -0.6566 -0.7801 13701TIP3 H297678 8.940 0.975 9.437 -1.2761 0.5454 0.4722 13702TIP3 OH297679 4.450 4.084 2.663 -0.4992 0.2487 0.5471 13702TIP3 H197680 4.491 4.112 2.581 -3.1143 2.4031 -0.1522 13702TIP3 H297681 4.434 4.165 2.712 2.8554 -1.0316 4.3564 13703TIP3 OH297682 2.775 8.489 11.948 -0.0115 -0.2470 -0.9124 13703TIP3 H197683 2.775 8.580 11.976 1.6002 0.2290 -2.2735 13703TIP3 H297684 2.808 8.440 12.023 -1.4049 0.1801 0.0176 13704TIP3 OH297685 7.033 6.410 4.769 0.6799 -0.2117 -0.1330 13704TIP3 H197686 7.124 6.383 4.762 0.2220 -2.0342 0.4436 13704TIP3 H297687 6.993 6.346 4.828 -1.1821 0.0086 -1.0653 13705TIP3 OH297688 1.023 4.709 8.226 0.1109 0.4755 -0.6383 13705TIP3 H197689 0.996 4.657 8.150 -0.2897 0.4028 -0.4491 13705TIP3 H297690 0.944 4.715 8.280 0.1993 1.1356 -0.5747 13706TIP3 OH297691 10.312 10.545 4.387 0.1328 -0.6408 -0.6990 13706TIP3 H197692 10.229 10.589 4.409 0.3306 0.6041 -2.2416 13706TIP3 H297693 10.297 10.453 4.410 -1.2268 -0.2294 0.2176 13707TIP3 OH297694 2.580 6.527 10.223 0.3238 -0.0760 -0.4644 13707TIP3 H197695 2.675 6.512 10.225 0.1727 -1.0910 0.2447 13707TIP3 H297696 2.543 6.444 10.253 -0.7734 0.4947 -0.2003 13708TIP3 OH297697 11.126 7.363 2.874 0.0956 -0.0316 -0.3824 13708TIP3 H197698 11.196 7.297 2.875 0.9288 0.8158 -1.1213 13708TIP3 H297699 11.138 7.412 2.956 -0.3228 -0.5730 0.0107 13709TIP3 OH297700 6.209 3.348 0.184 -0.1147 -0.1993 0.2071 13709TIP3 H197701 6.243 3.430 0.218 0.6254 -0.3324 -0.1982 13709TIP3 H297702 6.284 3.288 0.185 -1.1528 -1.6567 2.8477 13710TIP3 OH297703 8.240 5.367 2.431 0.4827 -0.3770 0.3188 13710TIP3 H197704 8.307 5.406 2.374 0.5260 0.2316 0.7694 13710TIP3 H297705 8.158 5.384 2.385 0.6124 -0.9729 -0.1520 13711TIP3 OH297706 5.793 11.684 0.755 0.4963 -0.6643 -0.2412 13711TIP3 H197707 5.722 11.635 0.715 -1.2294 0.8969 0.7262 13711TIP3 H297708 5.749 11.751 0.808 2.6820 -0.1619 1.0903 13712TIP3 OH297709 0.642 9.370 11.452 0.0161 0.5254 -0.2124 13712TIP3 H197710 0.702 9.416 11.394 0.4353 0.5540 0.2399 13712TIP3 H297711 0.689 9.362 11.535 -0.9548 1.3701 0.4389 13713TIP3 OH297712 11.503 2.646 3.451 0.9701 0.1448 -0.5375 13713TIP3 H197713 11.594 2.617 3.465 0.4360 -0.7857 1.2453 13713TIP3 H297714 11.455 2.612 3.526 -0.8375 0.8167 -1.3401 13714TIP3 OH297715 10.095 6.617 11.596 0.4712 -0.1282 -0.6069 13714TIP3 H197716 10.106 6.565 11.676 0.9322 2.3020 1.0124 13714TIP3 H297717 10.047 6.559 11.537 -0.5820 -1.7787 1.6943 13715TIP3 OH297718 2.610 6.669 4.494 0.3735 -0.0965 -0.3911 13715TIP3 H197719 2.586 6.577 4.503 0.2289 -0.0071 0.2024 13715TIP3 H297720 2.671 6.685 4.566 -0.0279 0.4090 -0.1576 13716TIP3 OH297721 2.494 2.554 1.813 0.2501 -0.0536 0.3002 13716TIP3 H197722 2.570 2.497 1.826 0.4364 -0.4929 -2.2244 13716TIP3 H297723 2.531 2.632 1.771 -0.6230 -0.0816 -0.5424 13717TIP3 OH297724 3.075 2.974 0.358 0.1801 -0.1414 -0.1986 13717TIP3 H197725 3.054 2.885 0.385 0.6562 0.1284 1.1376 13717TIP3 H297726 3.145 2.964 0.293 2.0415 -0.6668 1.7992 13718TIP3 OH297727 9.972 4.056 11.907 -0.1245 0.7137 0.8197 13718TIP3 H197728 10.040 4.106 11.864 2.0078 -0.2394 2.8682 13718TIP3 H297729 9.972 3.971 11.862 0.2219 0.6325 0.9710 13719TIP3 OH297730 0.877 6.828 8.941 0.0806 0.0741 -0.1958 13719TIP3 H197731 0.946 6.867 8.994 -0.7821 1.3177 0.0336 13719TIP3 H297732 0.923 6.793 8.864 0.8549 1.8264 -0.5754 13720TIP3 OH297733 5.238 3.324 11.652 -0.2933 -0.2137 0.2996 13720TIP3 H197734 5.244 3.279 11.568 -0.1142 -0.6868 0.5605 13720TIP3 H297735 5.239 3.254 11.717 1.9488 0.2057 0.8091 13721TIP3 OH297736 8.078 9.502 10.834 0.2379 -0.2046 -0.1149 13721TIP3 H197737 8.032 9.525 10.753 -0.2190 1.9367 0.6878 13721TIP3 H297738 8.103 9.410 10.822 0.5359 0.1361 -2.8489 13722TIP3 OH297739 4.007 4.856 7.217 0.0868 0.2376 -0.2831 13722TIP3 H197740 4.054 4.781 7.254 2.6116 1.1303 -1.5046 13722TIP3 H297741 3.923 4.819 7.190 0.9312 -1.9886 -0.0980 13723TIP3 OH297742 1.989 1.253 10.834 0.2516 -0.0915 -0.2416 13723TIP3 H197743 1.956 1.218 10.916 -2.1720 -0.9402 -1.4596 13723TIP3 H297744 1.952 1.195 10.767 1.1322 1.2593 -1.9845 13724TIP3 OH297745 8.450 3.276 10.738 0.2129 0.2283 0.0051 13724TIP3 H197746 8.459 3.341 10.808 0.4847 0.9444 -0.6789 13724TIP3 H297747 8.511 3.206 10.763 -0.0091 0.2740 0.6991 13725TIP3 OH297748 5.156 1.416 10.605 -0.7775 0.0984 0.3668 13725TIP3 H197749 5.100 1.493 10.615 -2.5535 -1.0268 -0.5001 13725TIP3 H297750 5.152 1.395 10.512 0.6900 -0.3539 0.3668 13726TIP3 OH297751 8.132 3.464 11.517 -0.0885 -0.9203 0.1968 13726TIP3 H197752 8.161 3.401 11.451 -1.3324 0.3517 -1.6517 13726TIP3 H297753 8.042 3.485 11.493 -0.0225 0.8541 1.3151 13727TIP3 OH297754 6.610 6.410 9.203 0.7826 -0.4589 -0.1535 13727TIP3 H197755 6.675 6.479 9.221 -0.7067 0.5190 1.8480 13727TIP3 H297756 6.546 6.452 9.146 1.5839 -1.2864 -1.7407 13728TIP3 OH297757 5.906 4.228 11.758 0.2563 0.3984 0.4507 13728TIP3 H197758 5.832 4.285 11.777 -1.1529 -0.7838 -1.1500 13728TIP3 H297759 5.883 4.186 11.674 2.6776 -0.1132 -0.0358 13729TIP3 OH297760 7.547 4.521 3.508 0.0691 -0.0736 -0.0231 13729TIP3 H197761 7.561 4.604 3.554 0.7358 0.9100 -1.8888 13729TIP3 H297762 7.494 4.469 3.569 1.6891 0.7343 2.2480 13730TIP3 OH297763 1.856 7.049 10.590 -0.8090 0.0416 -0.3619 13730TIP3 H197764 1.780 7.097 10.624 -0.9312 -0.3863 -0.0064 13730TIP3 H297765 1.916 7.116 10.558 -1.8486 0.3577 -1.7571 13731TIP3 OH297766 7.661 2.340 2.411 -0.1313 0.2488 0.2811 13731TIP3 H197767 7.751 2.369 2.392 0.1246 -0.7390 -0.0869 13731TIP3 H297768 7.661 2.325 2.506 1.0697 -2.7543 -0.0765 13732TIP3 OH297769 0.040 9.819 12.040 0.5631 0.5132 0.4648 13732TIP3 H197770 0.002 9.799 12.125 -1.5554 -1.2038 -0.7760 13732TIP3 H297771 0.095 9.743 12.019 -1.8535 -0.9279 -1.1848 13733TIP3 OH297772 9.888 7.680 3.235 0.9216 -0.6083 0.0992 13733TIP3 H197773 9.932 7.752 3.279 -0.4510 0.2043 0.1885 13733TIP3 H297774 9.859 7.622 3.305 -1.1058 0.5943 0.3255 13734TIP3 OH297775 10.395 11.384 0.544 -0.0532 -0.0946 0.1869 13734TIP3 H197776 10.432 11.427 0.622 -1.6974 -0.1559 1.0479 13734TIP3 H297777 10.300 11.394 0.555 -0.3098 0.4015 -2.1258 13735TIP3 OH297778 4.948 9.597 11.341 -0.0126 -0.2075 -0.0706 13735TIP3 H197779 4.866 9.602 11.292 -0.1320 -0.0325 0.1461 13735TIP3 H297780 4.955 9.505 11.366 -0.0550 -0.2569 -0.2435 13736TIP3 OH297781 1.437 5.893 9.355 0.0606 0.0234 0.6487 13736TIP3 H197782 1.515 5.865 9.306 -0.9700 -1.7521 -0.1039 13736TIP3 H297783 1.458 5.982 9.385 1.6642 0.2852 -1.0331 13737TIP3 OH297784 7.484 1.842 0.113 -0.2788 0.0445 -0.4895 13737TIP3 H197785 7.514 1.897 0.040 -1.3377 0.1256 -0.8718 13737TIP3 H297786 7.484 1.753 0.077 -0.9709 0.1064 -0.6472 13738TIP3 OH297787 7.864 7.042 1.982 0.2778 0.5241 0.3591 13738TIP3 H197788 7.796 7.006 1.924 -0.0995 1.4872 0.1868 13738TIP3 H297789 7.880 6.972 2.046 0.3893 -0.3887 -0.6422 13739TIP3 OH297790 1.853 0.490 11.057 0.4906 0.1022 0.2020 13739TIP3 H197791 1.769 0.459 11.090 0.1820 1.7367 1.1045 13739TIP3 H297792 1.917 0.426 11.088 0.0994 1.0627 3.3789 13740TIP3 OH297793 9.453 2.558 9.599 -0.2178 -0.7634 -0.7983 13740TIP3 H197794 9.465 2.517 9.685 -1.6489 2.9146 1.4075 13740TIP3 H297795 9.532 2.612 9.587 -1.5192 1.4931 0.0752 13741TIP3 OH297796 9.108 7.643 1.881 0.2590 -0.1041 0.3632 13741TIP3 H197797 9.145 7.724 1.846 -1.2690 0.0549 -1.0081 13741TIP3 H297798 9.022 7.669 1.914 0.1980 -0.9654 0.9214 13742TIP3 OH297799 11.420 3.117 12.800 -0.4250 -0.0962 0.1063 13742TIP3 H197800 11.501 3.094 12.844 0.0577 2.1038 0.4989 13742TIP3 H297801 11.442 3.118 12.707 -0.8226 -2.3773 -0.0688 13743TIP3 OH297802 3.604 9.327 11.066 -0.2912 -0.3353 -0.0834 13743TIP3 H197803 3.636 9.248 11.023 -1.3525 -0.7590 -0.1284 13743TIP3 H297804 3.644 9.325 11.153 -0.8952 -1.3274 0.1852 13744TIP3 OH297805 0.665 10.945 10.353 0.2006 -0.2748 0.1137 13744TIP3 H197806 0.573 10.919 10.358 0.2644 -0.8008 -0.9736 13744TIP3 H297807 0.686 10.941 10.259 0.8937 1.4158 0.1640 13745TIP3 OH297808 3.484 10.338 3.730 0.1892 0.7287 -0.0742 13745TIP3 H197809 3.456 10.267 3.672 -1.6005 1.0517 0.3595 13745TIP3 H297810 3.491 10.297 3.816 -2.1096 1.2860 0.4387 13746TIP3 OH297811 6.954 6.198 2.510 0.1179 0.3217 -0.4276 13746TIP3 H197812 6.990 6.254 2.579 0.4959 1.2168 -1.3107 13746TIP3 H297813 6.910 6.127 2.556 -0.4739 1.4091 0.7447 13747TIP3 OH297814 5.172 5.652 10.724 0.1275 0.4211 -0.8593 13747TIP3 H197815 5.216 5.630 10.807 -2.3539 -0.8482 0.2238 13747TIP3 H297816 5.175 5.748 10.721 0.4053 0.4972 0.6571 13748TIP3 OH297817 8.783 8.501 9.416 0.8054 0.1583 0.2075 13748TIP3 H197818 8.752 8.588 9.442 1.4706 0.2130 0.8312 13748TIP3 H297819 8.808 8.458 9.498 -1.3474 -1.3809 0.1748 13749TIP3 OH297820 9.920 8.743 0.129 -0.3569 0.0249 0.0656 13749TIP3 H197821 10.011 8.739 0.099 -0.2879 1.5010 -0.0307 13749TIP3 H297822 9.905 8.660 0.174 0.2527 -1.2923 -2.0530 13750TIP3 OH297823 11.679 3.494 3.040 -0.3104 0.2118 0.0119 13750TIP3 H197824 11.621 3.438 2.988 -2.1687 1.0887 1.0372 13750TIP3 H297825 11.683 3.451 3.125 -2.4701 1.9561 1.0973 13751TIP3 OH297826 10.393 0.261 0.776 0.6850 0.0092 -0.1223 13751TIP3 H197827 10.475 0.300 0.746 0.0883 0.5353 -1.1189 13751TIP3 H297828 10.339 0.336 0.800 0.7208 -0.3552 1.2009 13752TIP3 OH297829 9.656 9.510 2.749 0.6515 -0.0787 0.4383 13752TIP3 H197830 9.736 9.519 2.802 1.4642 -3.3137 -0.0797 13752TIP3 H297831 9.585 9.511 2.813 1.0323 2.5284 0.9338 13753TIP3 OH297832 4.087 10.754 8.015 -0.0264 0.4905 -0.5328 13753TIP3 H197833 4.027 10.828 8.019 -0.7296 -0.0726 -0.2588 13753TIP3 H297834 4.118 10.753 7.925 0.3225 1.3609 -0.4303 13754TIP3 OH297835 10.867 2.663 3.499 0.0188 -0.5920 0.4734 13754TIP3 H197836 10.942 2.619 3.539 0.4721 0.7547 1.1476 13754TIP3 H297837 10.860 2.624 3.412 0.6847 -1.6560 0.8756 13755TIP3 OH297838 3.428 1.210 4.038 -0.0471 0.5208 -0.3045 13755TIP3 H197839 3.397 1.252 4.118 -1.2361 0.2821 -0.6131 13755TIP3 H297840 3.417 1.117 4.054 1.0977 0.3913 -0.2094 13756TIP3 OH297841 6.654 10.264 10.377 0.5803 0.5770 -0.3046 13756TIP3 H197842 6.622 10.191 10.324 0.1514 0.1930 0.4663 13756TIP3 H297843 6.718 10.308 10.321 0.5268 -0.1285 -0.9381 13757TIP3 OH297844 9.019 11.779 10.434 0.0596 -0.5652 0.2598 13757TIP3 H197845 8.943 11.729 10.406 -0.8864 1.1957 -0.4562 13757TIP3 H297846 8.998 11.806 10.524 -0.5820 0.5919 -0.2050 13758TIP3 OH297847 9.076 6.282 11.687 -0.5317 -0.5819 -0.7039 13758TIP3 H197848 9.100 6.345 11.755 -0.5107 0.4591 -1.6531 13758TIP3 H297849 9.159 6.239 11.665 -0.8539 -2.4053 1.3230 13759TIP3 OH297850 7.593 11.659 0.854 -0.0898 -0.8064 0.5475 13759TIP3 H197851 7.529 11.716 0.896 -0.3042 -2.1498 2.1697 13759TIP3 H297852 7.594 11.686 0.763 -2.4154 -0.2361 0.6415 13760TIP3 OH297853 3.057 10.601 12.378 0.0267 0.3445 -0.5029 13760TIP3 H197854 3.044 10.662 12.450 0.6002 0.1770 -0.2548 13760TIP3 H297855 3.151 10.584 12.377 -0.4071 -3.8782 2.2103 13761TIP3 OH297856 0.488 1.281 10.242 -0.3815 -0.5437 -0.6530 13761TIP3 H197857 0.535 1.219 10.187 0.2454 -1.7704 1.1668 13761TIP3 H297858 0.555 1.317 10.300 -0.8101 1.5864 -1.3982 13762TIP3 OH297859 2.055 8.821 8.436 -0.0465 -0.0906 -0.2464 13762TIP3 H197860 1.983 8.851 8.379 -0.1086 0.0405 -0.0980 13762TIP3 H297861 2.083 8.739 8.396 -0.4489 -0.2746 -0.1612 13763TIP3 OH297862 10.783 8.771 12.471 0.5517 0.1747 0.0059 13763TIP3 H197863 10.733 8.711 12.416 -1.0402 0.9524 0.5374 13763TIP3 H297864 10.866 8.726 12.487 -1.0780 -2.5679 1.5383 13764TIP3 OH297865 3.443 6.380 0.078 -0.0390 0.0341 0.0180 13764TIP3 H197866 3.422 6.384 0.171 -0.0848 -1.1065 0.0753 13764TIP3 H297867 3.461 6.470 0.053 -2.0913 0.6673 0.6561 13765TIP3 OH297868 8.024 3.760 2.175 -0.4065 -0.5864 0.7043 13765TIP3 H197869 8.051 3.703 2.247 1.5172 0.3578 0.7944 13765TIP3 H297870 8.080 3.734 2.101 -1.1469 -0.3701 0.0474 13766TIP3 OH297871 0.837 11.302 10.809 0.5662 -0.2174 -0.1430 13766TIP3 H197872 0.893 11.339 10.877 0.1163 1.9269 -0.8721 13766TIP3 H297873 0.749 11.332 10.832 0.2650 -0.3564 -1.0901 13767TIP3 OH297874 0.392 10.028 0.783 0.0795 -0.0126 0.4437 13767TIP3 H197875 0.404 10.031 0.878 -1.1557 -0.8158 0.6500 13767TIP3 H297876 0.416 9.938 0.759 -1.2605 -0.3419 0.2638 13768TIP3 OH297877 7.186 6.600 1.762 0.0965 0.3058 0.0701 13768TIP3 H197878 7.231 6.527 1.805 -0.7161 -1.2697 -1.6179 13768TIP3 H297879 7.257 6.653 1.725 0.6677 -0.2878 0.2915 13769TIP3 OH297880 4.888 1.607 8.864 0.0122 -0.0255 -0.4790 13769TIP3 H197881 4.942 1.684 8.848 0.3840 -0.3441 -0.7837 13769TIP3 H297882 4.950 1.533 8.862 -0.4878 -0.4383 -1.2297 13770TIP3 OH297883 4.160 4.920 2.311 -0.1644 -0.1799 0.6100 13770TIP3 H197884 4.172 4.944 2.219 -1.1830 1.9456 0.9643 13770TIP3 H297885 4.210 4.839 2.322 1.7350 0.6624 -1.2790 13771TIP3 OH297886 0.317 9.585 12.373 -0.1272 -0.1090 -0.3101 13771TIP3 H197887 0.380 9.574 12.302 -1.7234 1.6550 -2.1234 13771TIP3 H297888 0.271 9.502 12.379 -0.5359 -0.0261 -1.9557 13772TIP3 OH297889 2.335 2.892 3.578 -0.4176 -0.3303 -0.4608 13772TIP3 H197890 2.401 2.827 3.554 -0.1224 0.2433 -1.2397 13772TIP3 H297891 2.360 2.921 3.665 -0.3319 -0.9758 -0.2640 13773TIP3 OH297892 3.440 1.187 1.667 -0.3228 0.2359 0.1218 13773TIP3 H197893 3.406 1.265 1.710 -0.0681 0.4216 -0.0094 13773TIP3 H297894 3.422 1.116 1.729 -1.4023 0.2415 -0.1734 13774TIP3 OH297895 8.102 10.458 12.861 0.5237 0.2028 -0.2268 13774TIP3 H197896 8.114 10.477 12.954 -1.5623 -1.4874 0.4753 13774TIP3 H297897 8.113 10.363 12.855 -0.1375 0.1978 -1.5656 13775TIP3 OH297898 2.912 11.638 10.290 -0.2196 0.1323 -0.2260 13775TIP3 H197899 2.843 11.587 10.248 0.0562 0.1487 -0.7117 13775TIP3 H297900 2.994 11.594 10.265 -0.1162 -1.1825 2.1010 13776TIP3 OH297901 6.092 10.086 10.637 -0.2558 -0.0343 -0.2265 13776TIP3 H197902 6.007 10.123 10.660 0.7094 2.8589 -0.8575 13776TIP3 H297903 6.104 10.109 10.545 1.1805 -0.4366 -0.1594 13777TIP3 OH297904 6.059 4.855 1.977 -0.0328 0.1181 -0.8173 13777TIP3 H197905 5.979 4.842 1.927 0.1670 2.3230 -1.8134 13777TIP3 H297906 6.130 4.831 1.917 0.2052 2.7169 -1.6794 13778TIP3 OH297907 9.467 1.775 9.580 0.5937 -0.2828 0.4174 13778TIP3 H197908 9.496 1.806 9.495 0.2112 -2.6235 -0.6378 13778TIP3 H297909 9.402 1.840 9.608 -1.4988 -0.9217 -2.4760 13779TIP3 OH297910 10.143 9.939 8.344 0.3086 0.0271 0.0432 13779TIP3 H197911 10.206 9.890 8.291 0.7347 1.1407 -0.5066 13779TIP3 H297912 10.073 9.961 8.282 0.6164 0.9894 0.0273 13780TIP3 OH297913 9.772 10.681 9.948 -0.1119 -0.1699 0.4075 13780TIP3 H197914 9.803 10.602 9.904 1.2901 0.5155 0.0879 13780TIP3 H297915 9.807 10.753 9.896 -1.8821 0.6888 0.3386 13781TIP3 OH297916 3.214 5.606 11.206 0.4396 0.0564 0.5440 13781TIP3 H197917 3.124 5.591 11.236 -0.5640 1.3487 -1.6355 13781TIP3 H297918 3.237 5.526 11.159 -0.6702 0.7421 -1.2812 13782TIP3 OH297919 3.451 7.553 0.248 -0.3849 -0.2137 -0.0711 13782TIP3 H197920 3.452 7.581 0.339 0.0544 1.4708 -0.5423 13782TIP3 H297921 3.385 7.484 0.244 -0.3768 -0.3416 1.5118 13783TIP3 OH297922 4.131 8.603 12.618 -0.1179 0.8601 -0.1444 13783TIP3 H197923 4.090 8.632 12.536 1.4676 0.6775 -1.0408 13783TIP3 H297924 4.071 8.633 12.687 -2.2031 -0.1595 -1.3929 13784TIP3 OH297925 9.691 2.791 12.783 -0.0049 -0.2245 0.6989 13784TIP3 H197926 9.658 2.881 12.784 0.5720 -0.0018 -0.0974 13784TIP3 H297927 9.713 2.774 12.692 0.5476 -0.9371 0.9570 13785TIP3 OH297928 4.542 2.305 1.715 -0.2915 -0.4924 -0.5823 13785TIP3 H197929 4.611 2.260 1.666 -0.2977 -0.2670 -0.7985 13785TIP3 H297930 4.568 2.295 1.807 -0.2758 -0.9054 -0.6315 13786TIP3 OH297931 11.369 1.114 10.769 0.0416 -0.0245 0.2000 13786TIP3 H197932 11.281 1.152 10.778 -0.0912 -0.1524 -0.4656 13786TIP3 H297933 11.364 1.063 10.688 0.7434 -0.0004 0.1389 13787TIP3 OH297934 7.633 3.975 0.855 0.2474 -0.5621 0.2223 13787TIP3 H197935 7.607 4.059 0.893 -0.1555 -1.1213 1.2008 13787TIP3 H297936 7.675 3.928 0.926 -0.7222 -1.7175 0.0519 13788TIP3 OH297937 3.466 9.983 12.367 0.3532 -0.9467 -0.3313 13788TIP3 H197938 3.557 10.004 12.347 -0.2926 1.7377 -0.9601 13788TIP3 H297939 3.463 9.978 12.462 0.8619 0.9885 -0.1606 13789TIP3 OH297940 1.011 5.219 2.994 -0.4694 -0.6308 -0.4988 13789TIP3 H197941 0.992 5.126 3.008 -0.4145 -0.5216 0.3863 13789TIP3 H297942 0.978 5.262 3.073 -0.7992 0.1470 -1.0459 13790TIP3 OH297943 1.063 9.237 3.385 0.0722 0.2999 -0.6843 13790TIP3 H197944 1.052 9.183 3.306 -2.6369 -0.0931 -0.1391 13790TIP3 H297945 0.983 9.289 3.390 2.1079 3.6909 -0.5686 13791TIP3 OH297946 8.367 2.859 9.999 0.5621 0.6889 0.7038 13791TIP3 H197947 8.310 2.784 10.013 -0.5605 1.2177 -0.7267 13791TIP3 H297948 8.394 2.886 10.087 0.5669 -1.0460 1.2647 13792TIP3 OH297949 3.896 8.905 4.000 -0.3788 -0.2861 0.1974 13792TIP3 H197950 3.909 8.811 4.010 -0.1022 -0.5799 -2.3125 13792TIP3 H297951 3.890 8.919 3.905 -0.2568 2.2543 0.4856 13793TIP3 OH297952 2.713 7.326 3.687 0.7018 -0.2550 -0.7623 13793TIP3 H197953 2.779 7.325 3.757 0.0895 -1.5928 -0.1730 13793TIP3 H297954 2.743 7.260 3.624 -0.0197 -0.8271 -0.5234 13794TIP3 OH297955 9.649 3.454 11.654 0.0199 0.6348 -0.2391 13794TIP3 H197956 9.735 3.493 11.671 0.0563 1.1212 -1.4995 13794TIP3 H297957 9.637 3.392 11.727 0.1225 2.6812 1.6290 13795TIP3 OH297958 3.530 9.057 0.404 -0.3613 -0.3708 -0.3326 13795TIP3 H197959 3.518 8.963 0.412 0.0313 -0.3770 0.2633 13795TIP3 H297960 3.622 9.068 0.381 -0.2694 -0.1153 0.1414 13796TIP3 OH297961 2.963 5.411 12.767 0.3851 -0.3066 -0.8004 13796TIP3 H197962 2.921 5.452 12.843 -1.8336 -3.8402 0.0884 13796TIP3 H297963 2.960 5.478 12.699 1.1363 2.4924 1.7077 13797TIP3 OH297964 10.187 7.629 4.443 -0.6382 0.0007 0.4115 13797TIP3 H197965 10.253 7.670 4.498 0.3931 0.4602 -1.0871 13797TIP3 H297966 10.202 7.535 4.454 0.9734 0.0798 -0.6191 13798TIP3 OH297967 8.678 1.922 9.666 -0.2000 0.0708 -0.5306 13798TIP3 H197968 8.760 1.879 9.643 -0.7395 -1.0728 -0.3711 13798TIP3 H297969 8.633 1.860 9.723 -2.2264 -0.3720 -2.4632 13799TIP3 OH297970 3.099 8.905 1.501 -0.5608 0.7058 0.6088 13799TIP3 H197971 3.035 8.884 1.569 -1.7383 -2.2502 -1.2247 13799TIP3 H297972 3.179 8.859 1.528 -0.4817 0.9705 0.8330 13800TIP3 OH297973 6.668 2.186 12.785 -0.3630 0.3978 -0.2102 13800TIP3 H197974 6.596 2.248 12.793 0.0432 1.3012 -2.6452 13800TIP3 H297975 6.661 2.153 12.695 -0.2453 -2.7544 0.8204 13801TIP3 OH297976 5.114 9.773 1.547 -0.3021 -0.0835 -0.0711 13801TIP3 H197977 5.196 9.818 1.566 -0.2499 0.0429 -0.5850 13801TIP3 H297978 5.082 9.813 1.466 0.1700 -1.5148 -1.0001 13802TIP3 OH297979 7.189 0.167 0.509 -0.3494 0.2402 -0.2891 13802TIP3 H197980 7.168 0.258 0.490 -1.9876 0.0202 0.3071 13802TIP3 H297981 7.113 0.134 0.557 1.4570 -0.6137 2.1992 13803TIP3 OH297982 9.084 4.623 4.132 0.5072 -0.3132 0.0189 13803TIP3 H197983 9.049 4.536 4.113 1.2210 -0.2669 -1.7647 13803TIP3 H297984 9.056 4.642 4.222 -2.0657 -1.1782 -0.5222 13804TIP3 OH297985 9.328 1.760 8.556 0.3506 0.9088 0.1537 13804TIP3 H197986 9.374 1.724 8.481 0.2846 3.1653 -1.0798 13804TIP3 H297987 9.386 1.828 8.590 -1.0827 2.3557 -0.1313 13805TIP3 OH297988 10.437 7.906 8.694 -0.3413 -0.1527 0.3889 13805TIP3 H197989 10.395 7.914 8.779 0.8611 -1.3459 1.1494 13805TIP3 H297990 10.433 7.993 8.656 -1.5429 0.2302 1.3483 13806TIP3 OH297991 3.637 6.736 1.634 0.4550 0.4573 -0.2026 13806TIP3 H197992 3.603 6.805 1.691 -0.2304 1.0476 -1.2898 13806TIP3 H297993 3.595 6.752 1.549 1.3988 -0.4352 -0.8609 13807TIP3 OH297994 11.767 6.206 9.509 0.1462 0.3202 0.1507 13807TIP3 H197995 11.831 6.187 9.578 1.4580 0.9794 -0.8273 13807TIP3 H297996 11.806 6.169 9.430 -0.1610 1.6748 -0.6577 13808TIP3 OH297997 4.191 0.746 4.019 0.2550 -0.4571 -0.1915 13808TIP3 H197998 4.109 0.751 3.970 -0.2701 -0.2243 0.6772 13808TIP3 H297999 4.257 0.785 3.962 0.2015 -2.5169 -1.7554 13809TIP3 OH298000 0.557 9.703 3.833 -0.3454 -0.5276 -0.0380 13809TIP3 H198001 0.609 9.660 3.900 2.7359 0.8052 -1.3391 13809TIP3 H298002 0.556 9.795 3.859 -1.1679 -0.3586 -0.6221 13810TIP3 OH298003 1.117 2.907 11.214 -0.2492 0.1806 0.0109 13810TIP3 H198004 1.203 2.875 11.244 0.5768 1.9375 -0.3270 13810TIP3 H298005 1.058 2.834 11.229 1.0666 -0.6746 1.4073 13811TIP3 OH298006 11.157 2.098 10.094 0.1538 0.3347 0.4479 13811TIP3 H198007 11.074 2.125 10.133 -0.1690 0.9271 -0.6112 13811TIP3 H298008 11.218 2.093 10.168 -0.8166 -0.1133 1.2369 13812TIP3 OH298009 7.370 3.908 11.332 0.7628 0.2217 -0.8889 13812TIP3 H198010 7.344 3.916 11.241 -1.0438 -0.5293 -0.4831 13812TIP3 H298011 7.288 3.907 11.381 1.6743 0.2889 0.7246 13813TIP3 OH298012 0.147 3.976 11.123 0.4589 0.4914 0.4001 13813TIP3 H198013 0.139 3.897 11.070 0.3600 -1.4913 3.1328 13813TIP3 H298014 0.239 4.000 11.117 0.7717 -0.6165 0.5238 13814TIP3 OH298015 7.386 9.839 2.405 0.2198 0.1750 0.2844 13814TIP3 H198016 7.466 9.891 2.394 0.4508 -0.6351 -2.6566 13814TIP3 H298017 7.315 9.896 2.376 0.2209 -0.3773 -0.8536 13815TIP3 OH298018 7.430 9.847 0.327 -0.7844 0.3009 0.0509 13815TIP3 H198019 7.463 9.757 0.334 -0.5423 0.3403 -0.4979 13815TIP3 H298020 7.496 9.901 0.371 -0.5967 0.2788 -0.2042 13816TIP3 OH298021 11.506 10.758 1.793 -0.2495 -0.2238 0.0963 13816TIP3 H198022 11.465 10.678 1.826 0.2721 -0.8245 -0.6763 13816TIP3 H298023 11.447 10.828 1.821 -1.0609 -0.9334 0.2160 13817TIP3 OH298024 4.813 10.672 3.429 -0.2254 0.1331 0.1603 13817TIP3 H198025 4.785 10.746 3.374 -0.5119 0.0143 0.1483 13817TIP3 H298026 4.908 10.668 3.415 -0.2358 0.3686 -0.0006 13818TIP3 OH298027 4.995 3.534 1.180 0.2571 0.0788 0.2579 13818TIP3 H198028 4.987 3.444 1.148 1.4655 -0.0893 0.3736 13818TIP3 H298029 4.990 3.588 1.101 -1.5598 0.0075 0.2928 13819TIP3 OH298030 6.042 3.883 11.127 0.3147 0.0610 0.0150 13819TIP3 H198031 6.013 3.805 11.079 1.0851 -0.3287 0.1620 13819TIP3 H298032 6.126 3.906 11.087 -0.6257 1.7856 -1.0899 13820TIP3 OH298033 0.436 8.304 3.468 -0.1654 0.3508 -0.3140 13820TIP3 H198034 0.367 8.342 3.522 0.6764 0.7539 0.5248 13820TIP3 H298035 0.396 8.228 3.426 -0.6240 -0.5127 1.5911 13821TIP3 OH298036 0.144 8.567 11.223 -0.5834 -0.3985 0.1804 13821TIP3 H198037 0.237 8.583 11.203 -0.8801 -0.1412 -1.0699 13821TIP3 H298038 0.132 8.604 11.310 0.2936 0.3060 0.0213 13822TIP3 OH298039 5.214 7.401 12.272 0.0347 -0.0634 -0.2490 13822TIP3 H198040 5.233 7.345 12.197 1.7085 -0.5381 0.4663 13822TIP3 H298041 5.160 7.347 12.330 -1.6435 0.4580 -1.2508 13823TIP3 OH298042 4.879 11.606 1.120 -0.4374 0.0956 0.3608 13823TIP3 H198043 4.863 11.675 1.056 0.5293 0.8745 0.9209 13823TIP3 H298044 4.861 11.524 1.073 -3.3046 0.7180 0.1699 13824TIP3 OH298045 6.471 10.796 12.522 0.1694 -0.6094 -0.0881 13824TIP3 H198046 6.487 10.731 12.454 2.9940 -1.9407 1.6533 13824TIP3 H298047 6.429 10.869 12.476 0.5115 -2.0396 -2.8952 13825TIP3 OH298048 7.356 0.832 1.494 -0.1702 -0.0061 -0.1292 13825TIP3 H198049 7.363 0.838 1.590 0.1813 -0.4128 -0.1259 13825TIP3 H298050 7.348 0.923 1.465 0.6452 0.1851 0.2212 13826TIP3 OH298051 1.574 1.944 4.069 0.3619 -0.0155 -0.6642 13826TIP3 H198052 1.584 1.874 4.005 -1.2172 -1.7088 0.8221 13826TIP3 H298053 1.627 1.917 4.144 -3.3975 -1.9067 1.5856 13827TIP3 OH298054 9.715 8.559 12.892 0.1659 -0.0699 -0.7118 13827TIP3 H198055 9.795 8.559 12.946 0.0743 0.0656 -0.5761 13827TIP3 H298056 9.651 8.510 12.944 0.4437 -1.0276 -1.2423 13828TIP3 OH298057 2.612 8.635 3.014 -0.0465 0.5381 -0.0203 13828TIP3 H198058 2.555 8.706 2.985 -0.7462 -0.1339 -0.3221 13828TIP3 H298059 2.680 8.629 2.946 0.4464 1.3861 0.3771 13829TIP3 OH298060 4.708 11.764 0.748 0.1848 -0.3600 0.3321 13829TIP3 H198061 4.641 11.770 0.816 -0.7823 -0.1097 -0.6173 13829TIP3 H298062 4.664 11.794 0.668 1.2707 -0.7125 -0.4216 13830TIP3 OH298063 0.360 1.387 0.191 -0.0524 0.2478 0.1089 13830TIP3 H198064 0.296 1.332 0.236 0.6652 -0.3803 0.3880 13830TIP3 H298065 0.388 1.450 0.257 0.8135 -0.5143 0.4910 13831TIP3 OH298066 1.027 1.973 9.520 -0.1884 0.0201 -0.4721 13831TIP3 H198067 1.119 1.992 9.505 -0.4261 0.0259 -2.0930 13831TIP3 H298068 1.009 2.007 9.608 1.1889 0.5918 -0.3979 13832TIP3 OH298069 6.851 2.352 1.338 -0.2585 0.7254 -0.0995 13832TIP3 H198070 6.789 2.340 1.411 0.6699 -0.1630 0.5641 13832TIP3 H298071 6.869 2.263 1.308 -0.0270 1.0455 -0.9170 13833TIP3 OH298072 0.171 4.865 8.496 0.1232 0.1726 -0.1503 13833TIP3 H198073 0.174 4.910 8.580 -3.3667 1.6189 -0.6531 13833TIP3 H298074 0.201 4.930 8.432 -0.5871 0.2696 -0.3897 13834TIP3 OH298075 5.640 3.557 11.018 -0.3841 0.1732 -0.0239 13834TIP3 H198076 5.617 3.504 11.095 1.0656 -1.8246 -0.8873 13834TIP3 H298077 5.724 3.523 10.989 -1.0100 0.6519 -2.6976 13835TIP3 OH298078 8.872 4.787 3.547 -0.0674 0.0514 0.5784 13835TIP3 H198079 8.884 4.882 3.544 0.7955 -0.0219 1.2941 13835TIP3 H298080 8.958 4.752 3.524 0.0107 -0.5403 1.7192 13836TIP3 OH298081 8.405 7.868 3.845 0.0943 0.4783 -0.3699 13836TIP3 H198082 8.345 7.830 3.781 0.8160 0.1571 -0.8763 13836TIP3 H298083 8.349 7.909 3.910 -0.6747 -0.3500 -0.5016 13837TIP3 OH298084 7.219 8.220 10.947 0.0275 0.6732 0.1227 13837TIP3 H198085 7.182 8.158 10.884 -0.9082 1.0426 0.2870 13837TIP3 H298086 7.304 8.184 10.970 -0.2684 -0.2552 -0.2107 13838TIP3 OH298087 10.917 4.342 0.584 0.2155 -0.6423 -0.4427 13838TIP3 H198088 10.974 4.269 0.561 -1.4731 -2.6783 1.4272 13838TIP3 H298089 10.974 4.403 0.630 1.6376 -0.7411 -1.9697 13839TIP3 OH298090 10.737 11.259 0.287 0.3298 -0.3601 -0.3939 13839TIP3 H198091 10.790 11.298 0.217 -0.2226 0.5531 -0.3319 13839TIP3 H298092 10.788 11.273 0.367 -0.5806 1.8597 -0.1061 13840TIP3 OH298093 11.835 10.056 3.779 0.6119 0.1206 0.6686 13840TIP3 H198094 11.762 10.014 3.736 0.4966 -1.4447 2.2730 13840TIP3 H298095 11.896 9.985 3.800 2.9198 1.4166 -1.0910 13841TIP3 OH298096 5.705 0.904 10.989 0.4480 -0.3416 -0.0167 13841TIP3 H198097 5.683 0.991 11.020 1.7880 -0.3671 1.0761 13841TIP3 H298098 5.798 0.895 11.005 0.3357 -1.9807 -0.1011 13842TIP3 OH298099 8.479 1.179 8.662 0.3390 0.1702 -0.6581 13842TIP3 H198100 8.522 1.167 8.577 3.7357 1.9771 0.5890 13842TIP3 H298101 8.434 1.263 8.654 -1.2682 -0.7093 -1.2877 13843TIP3 OH298102 0.979 10.508 10.873 -0.2961 0.2313 -0.0146 13843TIP3 H198103 0.972 10.601 10.894 -1.8378 0.4304 -1.1716 13843TIP3 H298104 0.895 10.471 10.901 0.6457 -1.0273 1.2969 13844TIP3 OH298105 3.108 3.682 9.983 0.8853 0.7441 0.1015 13844TIP3 H198106 3.053 3.619 10.030 1.5312 0.1140 0.0263 13844TIP3 H298107 3.188 3.688 10.035 1.5784 0.1006 -0.8620 13845TIP3 OH298108 9.508 6.117 12.733 0.3175 0.2616 0.1081 13845TIP3 H198109 9.489 6.061 12.657 -0.1197 -0.1524 0.5142 13845TIP3 H298110 9.456 6.196 12.717 -2.7188 -1.2467 1.6803 13846TIP3 OH298111 10.606 6.073 9.410 0.0188 0.0314 0.1700 13846TIP3 H198112 10.626 6.107 9.497 0.1747 -0.5573 0.3700 13846TIP3 H298113 10.683 6.092 9.357 -0.8590 2.2443 -0.4172 13847TIP3 OH298114 6.832 4.203 4.043 0.1263 0.4889 0.0072 13847TIP3 H198115 6.868 4.141 4.106 -2.6468 -2.9260 -1.4035 13847TIP3 H298116 6.777 4.262 4.096 1.4429 0.6879 1.2048 13848TIP3 OH298117 2.587 1.099 7.978 -0.6034 -0.4267 -0.3071 13848TIP3 H198118 2.671 1.130 7.944 -0.2781 -1.4122 -0.4544 13848TIP3 H298119 2.591 1.004 7.967 -1.3217 -0.5770 0.6237 13849TIP3 OH298120 3.836 10.570 0.673 -0.8816 -0.2515 -0.3000 13849TIP3 H198121 3.805 10.493 0.626 -0.5127 0.0660 -1.0640 13849TIP3 H298122 3.930 10.570 0.661 -0.5488 -1.0987 1.8500 13850TIP3 OH298123 1.751 4.529 9.143 -0.2064 0.0930 0.8308 13850TIP3 H198124 1.778 4.613 9.181 1.0920 -0.5440 1.3821 13850TIP3 H298125 1.770 4.465 9.211 0.8670 -0.9118 -0.3665 13851TIP3 OH298126 2.670 2.014 4.265 0.0133 -1.0163 0.1880 13851TIP3 H198127 2.619 1.938 4.290 0.9929 -2.3238 -1.5705 13851TIP3 H298128 2.760 1.992 4.288 0.2278 -0.0528 0.3510 13852TIP3 OH298129 7.049 0.527 10.930 -0.2466 -0.1179 0.2690 13852TIP3 H198130 6.974 0.555 10.982 -0.0449 -0.3058 0.6568 13852TIP3 H298131 7.109 0.488 10.992 -1.2094 -2.9800 -0.4303 13853TIP3 OH298132 10.450 2.410 12.209 0.1622 -0.4130 0.0100 13853TIP3 H198133 10.467 2.501 12.184 -0.4826 -0.5073 -0.8196 13853TIP3 H298134 10.375 2.415 12.268 -0.5162 -0.4809 -0.8297 13854TIP3 OH298135 0.981 8.250 9.345 -0.0460 -0.1367 -0.0710 13854TIP3 H198136 0.889 8.264 9.324 -0.5247 0.0479 1.9503 13854TIP3 H298137 0.991 8.155 9.350 0.7231 -0.3639 -3.4966 13855TIP3 OH298138 9.794 8.504 2.488 -0.3295 0.3633 -0.6481 13855TIP3 H198139 9.760 8.590 2.462 -0.3807 0.2920 -0.8215 13855TIP3 H298140 9.846 8.475 2.413 0.0108 0.4163 -0.4337 13856TIP3 OH298141 11.325 4.629 2.255 0.7285 0.4706 -0.2223 13856TIP3 H198142 11.365 4.551 2.294 0.1215 0.6080 0.6977 13856TIP3 H298143 11.356 4.629 2.164 1.7494 -0.1383 0.1159 13857TIP3 OH298144 4.803 5.193 3.374 -0.3875 0.2602 0.4545 13857TIP3 H198145 4.868 5.180 3.443 -1.2266 -2.0154 0.9068 13857TIP3 H298146 4.847 5.248 3.309 1.2482 0.4812 1.6939 13858TIP3 OH298147 7.874 0.543 11.211 0.2388 -0.2158 -0.1928 13858TIP3 H198148 7.920 0.524 11.129 -0.0422 -0.1258 -0.3729 13858TIP3 H298149 7.900 0.633 11.232 1.0617 -0.5652 0.3225 13859TIP3 OH298150 6.867 7.952 10.586 -0.2551 -0.1337 -0.0204 13859TIP3 H198151 6.816 7.881 10.625 -1.2976 0.2596 -0.6269 13859TIP3 H298152 6.867 7.932 10.492 -2.7414 1.9224 -0.5871 13860TIP3 OH298153 1.218 10.322 11.428 -0.4348 0.2131 -0.2603 13860TIP3 H198154 1.260 10.237 11.414 1.0443 0.8047 0.4589 13860TIP3 H298155 1.124 10.302 11.428 -0.1669 -1.1968 -1.5139 13861TIP3 OH298156 8.261 3.296 11.876 -0.7102 0.1885 0.0505 13861TIP3 H198157 8.343 3.308 11.827 0.2490 -0.0542 1.5219 13861TIP3 H298158 8.276 3.216 11.927 -1.4676 0.7243 1.1225 13862TIP3 OH298159 4.136 2.305 2.669 0.9354 -0.0295 -0.8834 13862TIP3 H198160 4.145 2.283 2.576 -0.1782 1.0124 -1.2504 13862TIP3 H298161 4.042 2.305 2.685 1.1282 -0.8160 0.4234 13863TIP3 OH298162 3.067 7.675 11.499 0.3017 -0.3982 -0.5438 13863TIP3 H198163 3.006 7.619 11.547 -0.1942 1.0640 0.6465 13863TIP3 H298164 3.153 7.654 11.534 -0.1466 1.3547 1.8957 13864TIP3 OH298165 2.887 11.513 0.625 0.0381 0.0804 0.0811 13864TIP3 H198166 2.886 11.604 0.593 -0.3325 0.0356 -0.0359 13864TIP3 H298167 2.977 11.484 0.612 0.3077 0.6264 0.6640 13865TIP3 OH298168 1.771 8.057 2.418 0.0023 0.1183 0.3188 13865TIP3 H198169 1.772 8.077 2.512 1.3510 -1.9005 0.8009 13865TIP3 H298170 1.849 8.100 2.384 1.3140 -1.7391 0.8076 13866TIP3 OH298171 8.137 11.511 12.419 0.8485 0.0010 0.4464 13866TIP3 H198172 8.162 11.523 12.510 0.1847 0.2975 0.5960 13866TIP3 H298173 8.192 11.573 12.370 -0.4491 1.5699 0.8988 13867TIP3 OH298174 4.128 10.223 8.456 0.2754 -0.0018 -0.4815 13867TIP3 H198175 4.117 10.131 8.481 3.0781 -0.7258 -1.5008 13867TIP3 H298176 4.116 10.223 8.361 -0.3039 0.8354 -0.4202 13868TIP3 OH298177 8.414 4.970 1.750 -0.2047 -0.1477 0.2512 13868TIP3 H198178 8.489 5.011 1.793 -0.9665 0.8782 0.6372 13868TIP3 H298179 8.412 4.881 1.785 -0.2486 0.3828 1.6607 13869TIP3 OH298180 8.007 7.898 9.157 0.4201 0.3839 -0.2430 13869TIP3 H198181 8.100 7.891 9.137 0.5243 0.8539 0.0912 13869TIP3 H298182 7.984 7.812 9.193 1.0804 0.7714 1.1719 13870TIP3 OH298183 9.115 1.681 9.020 -0.3999 -0.1070 0.0454 13870TIP3 H198184 9.137 1.591 9.044 -1.4025 -0.4730 -0.3491 13870TIP3 H298185 9.035 1.701 9.070 0.4177 0.9695 0.9883 13871TIP3 OH298186 0.966 6.787 3.544 0.3248 -0.4452 0.5530 13871TIP3 H198187 0.878 6.750 3.554 -0.5513 1.1325 -0.8241 13871TIP3 H298188 0.992 6.762 3.455 0.7283 0.1544 0.4968 13872TIP3 OH298189 1.352 8.970 9.364 0.0612 0.6352 0.8794 13872TIP3 H198190 1.378 8.910 9.435 1.7906 -0.6098 -0.7130 13872TIP3 H298191 1.406 8.944 9.290 -2.1111 1.4854 -1.1240 13873TIP3 OH298192 9.256 3.917 2.121 -0.2881 -0.2772 0.0048 13873TIP3 H198193 9.184 3.957 2.073 0.5410 0.0544 -0.9936 13873TIP3 H298194 9.304 3.867 2.056 0.7861 0.0728 0.5017 13874TIP3 OH298195 3.107 4.723 12.527 0.2579 0.6796 0.1466 13874TIP3 H198196 3.014 4.707 12.544 0.0613 0.8177 -0.7190 13874TIP3 H298197 3.117 4.817 12.542 0.5505 0.4435 1.4860 13875TIP3 OH298198 1.053 2.649 1.729 -0.4059 0.1639 -0.1364 13875TIP3 H198199 1.123 2.616 1.785 -0.2512 0.8636 0.0925 13875TIP3 H298200 1.059 2.744 1.737 -0.4817 0.2679 -1.2198 13876TIP3 OH298201 4.314 7.538 9.699 0.2972 0.2702 -0.1765 13876TIP3 H198202 4.307 7.552 9.604 1.2510 -1.5596 -0.5675 13876TIP3 H298203 4.409 7.531 9.715 0.1549 0.7210 0.9541 13877TIP3 OH298204 1.476 7.240 11.190 -0.3152 -0.5572 -0.9574 13877TIP3 H198205 1.558 7.191 11.195 0.2318 0.3383 -0.8995 13877TIP3 H298206 1.490 7.315 11.248 -1.2467 -0.4962 -0.8066 13878TIP3 OH298207 0.898 2.452 3.113 -0.0664 -0.2520 0.2570 13878TIP3 H198208 0.941 2.386 3.059 -1.4915 0.1541 -1.4757 13878TIP3 H298209 0.840 2.403 3.170 1.6794 -0.7098 1.7258 13879TIP3 OH298210 0.351 8.783 11.817 0.1235 -0.1338 0.0355 13879TIP3 H198211 0.396 8.796 11.901 -2.0776 0.3432 1.2247 13879TIP3 H298212 0.313 8.869 11.796 1.5700 0.0511 -2.0828 13880TIP3 OH298213 7.202 4.862 10.590 -0.0602 0.5330 -0.5715 13880TIP3 H198214 7.258 4.903 10.524 2.2127 0.7495 1.3669 13880TIP3 H298215 7.199 4.926 10.662 -1.6959 -0.0660 -0.0544 13881TIP3 OH298216 2.933 3.683 2.298 0.1256 0.0273 0.0823 13881TIP3 H198217 3.014 3.720 2.265 0.2180 0.1868 0.4872 13881TIP3 H298218 2.946 3.588 2.291 0.9397 -0.0009 1.5072 13882TIP3 OH298219 11.752 5.544 10.920 0.1741 0.5379 0.3068 13882TIP3 H198220 11.841 5.568 10.948 0.0404 0.8000 0.5207 13882TIP3 H298221 11.713 5.627 10.892 -0.5363 0.7173 1.7345 13883TIP3 OH298222 5.309 10.118 3.343 0.1298 -0.4267 -0.0397 13883TIP3 H198223 5.231 10.159 3.380 -0.8363 -1.2995 -1.0131 13883TIP3 H298224 5.382 10.165 3.382 -0.8648 0.0254 1.3634 13884TIP3 OH298225 9.743 2.847 8.413 -0.0323 0.1311 0.1338 13884TIP3 H198226 9.814 2.878 8.357 0.5794 0.0010 0.8171 13884TIP3 H298227 9.674 2.821 8.352 -0.4323 2.4209 -0.4868 13885TIP3 OH298228 2.956 5.758 4.152 -0.1044 0.0554 -0.1728 13885TIP3 H198229 3.025 5.740 4.089 -0.5059 0.3177 -0.6907 13885TIP3 H298230 2.875 5.739 4.105 -0.4165 0.5203 0.1767 13886TIP3 OH298231 1.931 2.046 2.147 -0.6778 -0.2102 0.2675 13886TIP3 H198232 1.958 2.109 2.080 2.6075 0.7042 2.1900 13886TIP3 H298233 1.914 2.100 2.225 0.6099 -1.5067 1.5216 13887TIP3 OH298234 2.481 9.258 1.016 0.4856 -0.2352 0.3047 13887TIP3 H198235 2.420 9.301 0.956 -1.6955 -0.1109 2.4792 13887TIP3 H298236 2.558 9.315 1.017 0.2883 0.1580 -1.7043 13888TIP3 OH298237 1.090 0.223 10.877 -0.0103 0.5891 -0.1019 13888TIP3 H198238 1.111 0.134 10.847 2.2090 0.5129 1.4852 13888TIP3 H298239 1.063 0.269 10.797 2.7925 -0.4082 -1.7784 13889TIP3 OH298240 1.475 0.532 2.328 0.0308 1.0032 0.0665 13889TIP3 H198241 1.433 0.606 2.372 1.1988 1.0012 1.2295 13889TIP3 H298242 1.488 0.467 2.398 0.0773 0.1692 -0.7010 13890TIP3 OH298243 9.076 1.962 11.350 0.1142 0.4945 0.3604 13890TIP3 H198244 9.152 2.018 11.363 2.1228 -1.6702 -1.1582 13890TIP3 H298245 9.033 1.997 11.271 0.8067 0.4891 -0.0268 13891TIP3 OH298246 8.143 2.631 12.318 0.0133 0.3329 0.4810 13891TIP3 H198247 8.211 2.638 12.386 0.7522 -1.3410 -0.0455 13891TIP3 H298248 8.061 2.624 12.367 0.4729 -0.1953 1.1873 13892TIP3 OH298249 8.152 5.013 3.305 -0.3784 -0.5840 -0.2923 13892TIP3 H198250 8.219 5.002 3.238 -0.4758 2.8570 -1.1455 13892TIP3 H298251 8.070 5.020 3.256 -0.5976 0.8166 0.2355 13893TIP3 OH298252 11.688 5.434 10.171 0.3486 0.0724 -0.8305 13893TIP3 H198253 11.598 5.457 10.147 -0.1471 1.1932 1.7899 13893TIP3 H298254 11.739 5.510 10.143 0.0849 0.5051 -0.1600 13894TIP3 OH298255 8.775 1.650 3.002 -0.0059 -0.3776 -0.2176 13894TIP3 H198256 8.699 1.595 2.984 -0.4380 0.1364 0.0092 13894TIP3 H298257 8.786 1.645 3.097 -1.4384 1.7021 0.1063 13895TIP3 OH298258 4.013 9.932 3.370 -0.7398 -0.3580 -0.1301 13895TIP3 H198259 4.100 9.933 3.408 -0.8099 -2.2788 0.1893 13895TIP3 H298260 4.014 9.859 3.309 -1.8375 0.2220 -0.8835 13896TIP3 OH298261 2.062 5.961 0.008 0.5662 0.9275 1.1788 13896TIP3 H198262 2.006 5.903 -0.044 1.4487 -0.6782 1.9150 13896TIP3 H298263 2.002 6.004 0.069 -0.0750 0.4273 0.9105 13897TIP3 OH298264 0.762 4.810 3.735 0.3075 0.4532 -0.3845 13897TIP3 H198265 0.789 4.889 3.687 1.3194 0.7130 0.5658 13897TIP3 H298266 0.701 4.842 3.802 2.4085 0.8437 1.4697 13898TIP3 OH298267 3.396 2.249 12.091 0.2722 0.1841 0.0237 13898TIP3 H198268 3.424 2.169 12.135 -1.0927 -0.0828 0.4637 13898TIP3 H298269 3.455 2.257 12.016 2.4222 0.4581 1.6558 13899TIP3 OH298270 5.197 4.774 10.943 -0.1749 0.2157 0.3209 13899TIP3 H198271 5.210 4.773 11.037 -0.7934 0.9563 0.4250 13899TIP3 H298272 5.168 4.685 10.921 -2.3165 0.6278 1.1905 13900TIP3 OH298273 4.215 6.836 12.106 0.3111 0.1485 0.1578 13900TIP3 H198274 4.292 6.883 12.136 0.3066 -0.4019 1.0720 13900TIP3 H298275 4.152 6.844 12.179 0.1213 -0.8085 0.1127 13901TIP3 OH298276 6.302 6.226 0.452 -0.1654 -0.5068 0.2693 13901TIP3 H198277 6.263 6.182 0.377 1.5130 -0.4817 -0.6673 13901TIP3 H298278 6.228 6.261 0.501 -1.3011 0.5135 -2.0182 13902TIP3 OH298279 9.477 5.623 10.574 -0.1240 -0.4190 0.6719 13902TIP3 H198280 9.475 5.708 10.530 -0.4940 -0.0721 1.3487 13902TIP3 H298281 9.419 5.568 10.522 -0.0994 -0.1806 0.3919 13903TIP3 OH298282 4.402 4.621 2.108 -0.2434 0.0353 -0.3352 13903TIP3 H198283 4.464 4.689 2.082 0.9351 -0.3803 1.2254 13903TIP3 H298284 4.379 4.643 2.198 -0.2250 -1.3538 0.0261 13904TIP3 OH298285 2.257 3.245 3.728 0.2038 0.2493 -0.4703 13904TIP3 H198286 2.287 3.331 3.758 1.9916 0.1542 -1.8074 13904TIP3 H298287 2.253 3.192 3.808 3.3977 0.3917 -0.0730 13905TIP3 OH298288 5.073 0.384 1.073 -0.2885 0.0396 0.0333 13905TIP3 H198289 5.043 0.441 1.144 1.1442 1.0589 -0.1477 13905TIP3 H298290 5.052 0.433 0.993 0.7270 0.2128 -0.1341 13906TIP3 OH298291 2.153 6.986 9.810 -0.3675 -0.0912 -0.0076 13906TIP3 H198292 2.086 6.970 9.876 -1.2490 1.9502 -0.3244 13906TIP3 H298293 2.231 6.941 9.843 -0.8864 0.5353 2.2064 13907TIP3 OH298294 1.689 2.905 2.108 -0.8387 0.4175 -0.3804 13907TIP3 H198295 1.627 2.904 2.181 1.1241 -1.1209 1.4438 13907TIP3 H298296 1.746 2.980 2.126 -0.1236 -0.1824 -0.0689 13908TIP3 OH298297 10.855 6.238 2.082 -0.0681 -0.0898 -0.4118 13908TIP3 H198298 10.817 6.226 1.995 0.5691 1.5360 -0.9613 13908TIP3 H298299 10.906 6.318 2.075 0.1814 -0.0343 1.4212 13909TIP3 OH298300 1.531 8.042 11.279 -0.0785 -0.3418 -0.0874 13909TIP3 H198301 1.534 8.082 11.366 -0.4305 0.5414 -0.4655 13909TIP3 H298302 1.498 8.111 11.222 1.9519 -0.2861 -1.2915 13910TIP3 OH298303 9.704 6.987 10.933 -0.1625 0.5494 -0.6764 13910TIP3 H198304 9.773 6.932 10.896 -0.3679 0.7044 -1.3180 13910TIP3 H298305 9.670 6.938 11.007 0.8496 0.6175 -0.1579 13911TIP3 OH298306 4.200 8.748 0.771 0.5786 -0.5538 0.9888 13911TIP3 H198307 4.157 8.829 0.745 -0.8402 -1.4503 0.4317 13911TIP3 H298308 4.218 8.760 0.864 -0.0163 0.2281 1.0164 13912TIP3 OH298309 0.466 6.044 1.515 0.3596 -0.0734 -0.0791 13912TIP3 H198310 0.481 6.058 1.421 -0.8286 1.0847 -0.1421 13912TIP3 H298311 0.371 6.055 1.525 0.6916 1.8323 1.5416 13913TIP3 OH298312 3.727 10.816 9.772 -0.6176 0.0238 0.3228 13913TIP3 H198313 3.776 10.736 9.791 2.3103 1.3700 -1.0345 13913TIP3 H298314 3.691 10.802 9.685 1.3452 0.7337 -0.6632 13914TIP3 OH298315 5.963 0.376 4.533 0.2675 0.3367 -0.2006 13914TIP3 H198316 6.055 0.394 4.554 0.7763 -0.1804 -1.7650 13914TIP3 H298317 5.960 0.280 4.523 -0.6955 0.2428 0.8495 13915TIP3 OH298318 4.923 6.380 1.526 -0.6098 0.2277 -0.4770 13915TIP3 H198319 4.842 6.349 1.486 -0.2542 1.4605 -2.2781 13915TIP3 H298320 4.973 6.417 1.454 -0.1437 3.0832 1.1490 13916TIP3 OH298321 4.019 1.798 2.759 0.5438 0.0394 0.0869 13916TIP3 H198322 4.038 1.781 2.851 0.1518 -0.3241 0.1080 13916TIP3 H298323 4.104 1.808 2.718 0.7548 -0.7951 0.3091 13917TIP3 OH298324 10.446 9.553 1.968 0.9054 0.9133 0.3009 13917TIP3 H198325 10.519 9.614 1.973 1.5895 0.0635 1.0689 13917TIP3 H298326 10.384 9.583 2.035 -0.1083 2.4090 -1.2219 13918TIP3 OH298327 5.175 9.582 12.777 -0.1228 -0.0989 0.0724 13918TIP3 H198328 5.082 9.583 12.753 0.0230 -1.4896 -0.6450 13918TIP3 H298329 5.199 9.490 12.778 1.4255 0.2651 -0.4046 13919TIP3 OH298330 10.324 8.667 0.870 0.1659 0.9117 -0.9047 13919TIP3 H198331 10.354 8.576 0.866 -0.5437 0.5024 1.5811 13919TIP3 H298332 10.387 8.716 0.816 1.8241 -0.7322 -0.5324 13920TIP3 OH298333 9.343 4.655 10.160 -0.2182 -0.6362 -0.3232 13920TIP3 H198334 9.367 4.657 10.253 0.1840 0.3168 -0.4309 13920TIP3 H298335 9.423 4.630 10.115 -0.4775 -1.3405 -0.4052 13921TIP3 OH298336 8.393 2.282 2.949 0.6018 -0.4296 -0.6394 13921TIP3 H198337 8.399 2.322 2.862 1.0477 -0.1242 -0.4699 13921TIP3 H298338 8.324 2.331 2.993 -0.2474 -1.1623 -1.1174 13922TIP3 OH298339 10.043 -0.006 4.790 -0.1661 0.1828 -0.3255 13922TIP3 H198340 10.103 0.036 4.727 0.1332 0.4066 0.1054 13922TIP3 H298341 10.023 0.062 4.853 -3.1825 1.0245 -1.9966 13923TIP3 OH298342 2.327 10.358 8.830 -0.6017 0.0529 0.4939 13923TIP3 H198343 2.391 10.386 8.765 -0.6983 0.1146 0.4246 13923TIP3 H298344 2.242 10.373 8.788 -0.6740 0.4444 0.7757 13924TIP3 OH298345 1.906 6.152 11.663 -0.1491 0.5525 0.5196 13924TIP3 H198346 1.850 6.075 11.650 1.2673 -0.5467 0.6847 13924TIP3 H298347 1.943 6.169 11.577 2.7353 -1.5719 1.1813 13925TIP3 OH298348 5.332 3.384 0.062 0.0754 0.0931 -0.2491 13925TIP3 H198349 5.313 3.478 0.068 0.9725 0.2526 0.3467 13925TIP3 H298350 5.298 3.358 -0.023 0.8078 1.2017 -0.9178 13926TIP3 OH298351 0.836 11.592 1.540 0.4449 0.4169 0.2099 13926TIP3 H198352 0.815 11.613 1.449 -1.6436 0.7209 0.7075 13926TIP3 H298353 0.871 11.503 1.536 0.4971 0.4742 -0.9065 13927TIP3 OH298354 9.729 2.450 4.080 0.2011 -0.0014 0.1981 13927TIP3 H198355 9.727 2.445 4.176 -0.4998 1.7061 0.3039 13927TIP3 H298356 9.660 2.390 4.052 -1.4364 1.4461 0.9088 13928TIP3 OH298357 8.005 6.097 8.780 -0.0919 -0.4264 -0.0809 13928TIP3 H198358 8.044 6.132 8.700 -1.2848 -0.0428 -0.5163 13928TIP3 H298359 8.072 6.109 8.847 0.4800 0.3399 -0.7767 13929TIP3 OH298360 7.059 10.121 8.971 0.3030 -0.0549 0.5315 13929TIP3 H198361 7.064 10.165 9.056 -0.6565 1.2296 -0.0412 13929TIP3 H298362 7.139 10.148 8.926 -0.3072 1.2309 0.1582 13930TIP3 OH298363 0.993 8.525 10.870 0.2671 -0.1968 -0.3504 13930TIP3 H198364 1.036 8.511 10.955 0.2959 -0.7294 -0.4507 13930TIP3 H298365 0.901 8.538 10.892 0.3937 0.4312 -0.1764 13931TIP3 OH298366 10.227 0.767 0.106 0.2492 0.1862 -0.0377 13931TIP3 H198367 10.275 0.798 0.030 2.6447 0.1046 1.3481 13931TIP3 H298368 10.228 0.841 0.167 -1.2953 0.1227 0.1114 13932TIP3 OH298369 4.022 10.810 9.907 0.3814 -0.6414 -0.6548 13932TIP3 H198370 4.013 10.855 9.991 -2.5180 -0.1943 -1.0842 13932TIP3 H298371 4.096 10.750 9.919 1.8375 1.3815 1.2388 13933TIP3 OH298372 11.616 0.512 2.887 -0.2986 0.1229 0.5019 13933TIP3 H198373 11.633 0.605 2.875 1.1280 0.3774 3.5138 13933TIP3 H298374 11.697 0.469 2.861 -0.5375 -0.1789 0.2453 13934TIP3 OH298375 5.174 10.014 0.707 0.2635 -0.0209 -0.3386 13934TIP3 H198376 5.238 10.035 0.639 -0.4456 -0.3146 -1.1135 13934TIP3 H298377 5.211 10.051 0.787 0.0726 2.3319 -1.2612 13935TIP3 OH298378 7.996 2.144 9.774 -0.4644 -0.0862 0.6707 13935TIP3 H198379 7.938 2.144 9.698 -3.0076 -3.4381 2.3411 13935TIP3 H298380 8.055 2.070 9.759 -0.1390 0.0188 1.3974 13936TIP3 OH298381 9.378 6.525 11.116 0.8383 -0.0299 0.2130 13936TIP3 H198382 9.425 6.573 11.184 -0.5305 2.1143 -0.2599 13936TIP3 H298383 9.299 6.576 11.101 -0.1355 -1.8341 -1.2137 13937TIP3 OH298384 1.308 1.316 1.770 -0.0773 -0.0084 -0.2213 13937TIP3 H198385 1.343 1.341 1.684 -1.5991 -0.4179 -0.9860 13937TIP3 H298386 1.253 1.241 1.752 -2.3228 1.3199 0.7200 13938TIP3 OH298387 1.836 10.862 1.147 0.2133 -0.1432 0.0913 13938TIP3 H198388 1.787 10.916 1.085 1.1587 -0.3515 -0.8392 13938TIP3 H298389 1.805 10.773 1.131 0.4867 -0.2026 -0.1050 13939TIP3 OH298390 0.544 4.906 8.111 0.3567 -0.1113 -0.4280 13939TIP3 H198391 0.456 4.941 8.095 -0.1459 -0.4543 1.3789 13939TIP3 H298392 0.601 4.983 8.104 0.0818 -0.0542 -2.6061 13940TIP3 OH298393 11.402 8.715 12.202 -0.1027 0.2934 -0.3604 13940TIP3 H198394 11.460 8.668 12.143 0.2387 -0.4572 0.5420 13940TIP3 H298395 11.389 8.800 12.160 0.3841 -0.0998 -1.3379 13941TIP3 OH298396 7.674 4.860 9.898 0.0283 0.4307 0.1348 13941TIP3 H198397 7.733 4.925 9.936 0.6132 -0.6430 1.1026 13941TIP3 H298398 7.590 4.906 9.890 0.2973 1.1577 1.2857 13942TIP3 OH298399 4.418 5.176 11.918 -0.4996 -0.2107 0.0447 13942TIP3 H198400 4.464 5.093 11.906 1.2179 0.6387 0.5076 13942TIP3 H298401 4.363 5.185 11.840 -0.2062 -1.4567 -0.3243 13943TIP3 OH298402 2.916 6.073 3.455 0.3060 0.4456 -0.4297 13943TIP3 H198403 2.873 6.117 3.381 -0.2366 0.9478 0.1643 13943TIP3 H298404 2.886 6.122 3.531 -0.6865 -1.2250 0.3145 13944TIP3 OH298405 10.580 2.315 10.247 0.1430 0.3431 -0.4157 13944TIP3 H198406 10.599 2.361 10.329 -0.6125 -0.4335 0.2144 13944TIP3 H298407 10.488 2.290 10.254 -0.0064 0.4768 -1.6198 13945TIP3 OH298408 10.104 1.102 10.762 0.0753 -0.3851 0.2224 13945TIP3 H198409 10.068 1.015 10.745 1.7058 -1.2905 1.0424 13945TIP3 H298410 10.028 1.160 10.763 -1.4414 -2.2042 2.2140 13946TIP3 OH298411 0.197 7.537 1.380 0.2787 0.4669 0.5629 13946TIP3 H198412 0.119 7.483 1.380 -0.7730 1.9302 1.0045 13946TIP3 H298413 0.218 7.551 1.288 1.0774 -1.3339 0.4240 13947TIP3 OH298414 0.052 2.389 9.874 -0.1712 0.5119 -0.4775 13947TIP3 H198415 0.113 2.440 9.821 0.5762 0.5544 0.3882 13947TIP3 H298416 0.058 2.300 9.838 0.3859 0.5230 -0.4281 13948TIP3 OH298417 10.977 4.158 1.687 -0.3447 -0.4421 0.9570 13948TIP3 H198418 11.011 4.241 1.722 -0.2411 -1.3613 3.1954 13948TIP3 H298419 10.920 4.185 1.615 0.0346 1.5590 1.3261 13949TIP3 OH298420 4.022 11.465 4.538 0.2919 -0.0942 -0.3769 13949TIP3 H198421 3.962 11.452 4.465 -1.8202 -0.0581 1.2692 13949TIP3 H298422 4.062 11.379 4.551 -0.0364 -0.3363 -0.9399 13950TIP3 OH298423 4.112 11.740 2.263 0.0777 -0.0570 -0.0604 13950TIP3 H198424 4.115 11.679 2.337 -0.6661 0.1550 0.1569 13950TIP3 H298425 4.119 11.685 2.186 1.1160 -0.2627 0.1684 13951TIP3 OH298426 1.574 11.317 11.557 0.7669 -0.5902 0.2609 13951TIP3 H198427 1.518 11.353 11.489 0.7492 0.4619 0.8234 13951TIP3 H298428 1.606 11.234 11.520 2.2967 0.8309 -1.8288 13952TIP3 OH298429 5.167 9.955 12.836 -0.6069 -0.2054 -0.6231 13952TIP3 H198430 5.169 9.886 12.902 0.8544 -0.8918 -1.3340 13952TIP3 H298431 5.163 9.909 12.753 1.6421 0.4518 -1.1807 13953TIP3 OH298432 2.325 3.912 4.183 -0.0766 0.2822 -0.4455 13953TIP3 H198433 2.298 3.838 4.129 -0.9441 0.1471 0.1446 13953TIP3 H298434 2.260 3.980 4.166 0.3592 0.6866 -0.5129 13954TIP3 OH298435 3.398 1.582 8.765 -0.2431 -0.1657 0.5534 13954TIP3 H198436 3.405 1.674 8.740 0.1081 -0.3093 0.1171 13954TIP3 H298437 3.305 1.568 8.783 -0.4971 -0.0518 -0.6241 13955TIP3 OH298438 1.921 3.485 0.155 0.1547 -0.6539 -0.2891 13955TIP3 H198439 1.947 3.488 0.063 -0.5072 -0.9349 -0.4945 13955TIP3 H298440 1.987 3.538 0.201 1.0246 -1.2756 -0.7903 13956TIP3 OH298441 4.737 8.424 10.142 -0.2381 -0.4432 -0.7291 13956TIP3 H198442 4.780 8.502 10.177 0.7773 -0.7581 -1.2298 13956TIP3 H298443 4.739 8.362 10.215 0.7339 -0.6678 -0.9345 13957TIP3 OH298444 9.904 11.757 3.384 -0.4498 -0.1256 1.0003 13957TIP3 H198445 9.959 11.757 3.462 -0.5317 -0.5637 1.0573 13957TIP3 H298446 9.815 11.743 3.416 -0.4378 -0.6865 0.7990 13958TIP3 OH298447 8.616 4.442 0.492 0.4570 -0.0040 -0.6912 13958TIP3 H198448 8.673 4.382 0.443 1.4481 -0.1777 0.6102 13958TIP3 H298449 8.648 4.529 0.470 1.8935 -0.1217 0.7261 13959TIP3 OH298450 6.053 9.590 0.781 0.1043 0.1169 -0.2375 13959TIP3 H198451 6.060 9.607 0.875 -1.0143 1.1488 -0.3064 13959TIP3 H298452 6.032 9.676 0.743 -0.0926 -0.4069 -1.3463 13960TIP3 OH298453 4.097 1.723 3.915 -0.1864 0.2024 -0.2007 13960TIP3 H198454 4.055 1.754 3.995 0.8488 0.7057 0.1599 13960TIP3 H298455 4.190 1.737 3.929 0.0433 -0.0164 -1.3623 13961TIP3 OH298456 6.305 6.904 9.266 -0.2477 0.2764 0.7271 13961TIP3 H198457 6.365 6.956 9.213 0.3596 -1.3006 -0.1921 13961TIP3 H298458 6.237 6.966 9.293 0.6060 1.6017 -0.0497 13962TIP3 OH298459 9.405 3.126 10.057 -0.4845 -0.2989 -0.2840 13962TIP3 H198460 9.475 3.078 10.012 -0.7654 -1.7941 0.8038 13962TIP3 H298461 9.428 3.218 10.044 0.2984 -0.7011 -2.0982 13963TIP3 OH298462 6.092 8.753 12.036 -0.1616 0.5409 0.1807 13963TIP3 H198463 6.063 8.835 11.995 -0.8754 -0.0919 -0.6107 13963TIP3 H298464 6.109 8.777 12.127 1.9737 2.1093 -0.5615 13964TIP3 OH298465 5.324 6.884 2.126 0.4186 -0.4894 0.4288 13964TIP3 H198466 5.278 6.808 2.162 1.1393 -1.6148 -0.9537 13964TIP3 H298467 5.395 6.847 2.074 -0.9061 0.9822 -2.6703 13965TIP3 OH298468 8.831 3.329 9.746 -0.0950 0.3674 -0.0819 13965TIP3 H198469 8.747 3.283 9.736 0.2776 -0.3251 -0.0990 13965TIP3 H298470 8.885 3.295 9.675 0.1263 0.9926 -0.2183 13966TIP3 OH298471 11.236 3.904 0.843 -0.1014 0.0226 -0.3735 13966TIP3 H198472 11.304 3.950 0.794 0.6833 -0.0218 0.6360 13966TIP3 H298473 11.206 3.967 0.909 0.2962 -0.5722 0.3908 13967TIP3 OH298474 5.898 10.968 3.872 0.2692 -0.4995 -0.5212 13967TIP3 H198475 5.824 10.921 3.910 0.9944 -0.7238 0.6586 13967TIP3 H298476 5.959 10.899 3.845 -0.1256 -0.3355 -1.9216 13968TIP3 OH298477 0.755 5.213 3.855 0.0889 0.2018 -0.3742 13968TIP3 H198478 0.822 5.277 3.831 0.9508 -0.6321 -0.2361 13968TIP3 H298479 0.672 5.257 3.835 0.6190 1.6602 0.4121 13969TIP3 OH298480 11.492 11.057 11.509 -0.0642 0.4682 0.1265 13969TIP3 H198481 11.433 10.984 11.492 -0.0225 0.6289 -0.7667 13969TIP3 H298482 11.579 11.017 11.516 -0.0124 0.4432 -0.5709 13970TIP3 OH298483 5.851 4.831 12.809 0.1309 0.4698 -0.0461 13970TIP3 H198484 5.782 4.897 12.800 -0.2532 -0.1856 -3.1342 13970TIP3 H298485 5.917 4.857 12.744 1.6886 -0.2500 1.1768 13971TIP3 OH298486 3.442 11.196 10.321 0.1446 0.0371 0.6237 13971TIP3 H198487 3.532 11.178 10.295 -0.4684 0.4991 -2.1379 13971TIP3 H298488 3.410 11.113 10.357 0.6942 -1.1853 -1.5349 13972TIP3 OH298489 0.534 7.287 10.490 -0.2602 -0.2620 -0.4085 13972TIP3 H198490 0.532 7.230 10.413 -0.9108 -2.3650 1.0883 13972TIP3 H298491 0.625 7.281 10.521 -0.3003 -0.3881 -0.3168 13973TIP3 OH298492 8.468 7.769 11.522 0.2499 -0.5374 0.3945 13973TIP3 H198493 8.461 7.824 11.600 -2.1697 -0.3566 0.1168 13973TIP3 H298494 8.560 7.742 11.520 1.1107 1.9530 1.5744 13974TIP3 OH298495 1.204 0.019 3.254 0.1858 -0.0625 -0.0310 13974TIP3 H198496 1.238 0.104 3.284 0.1169 -0.7427 2.0942 13974TIP3 H298497 1.111 0.022 3.275 0.0436 -0.4403 -0.5789 13975TIP3 OH298498 5.999 5.197 10.203 0.1915 -0.0930 -0.2721 13975TIP3 H198499 6.028 5.285 10.227 -0.2773 0.1118 -0.4316 13975TIP3 H298500 6.058 5.170 10.133 0.9776 -0.3180 0.4682 13976TIP3 OH298501 11.925 8.821 1.588 -0.3501 -0.4449 0.5817 13976TIP3 H198502 11.971 8.738 1.596 -1.3305 -1.1783 -0.9641 13976TIP3 H298503 11.842 8.808 1.634 -0.4617 -0.2930 0.4279 13977TIP3 OH298504 6.141 9.430 10.624 0.0364 0.4272 0.3696 13977TIP3 H198505 6.069 9.461 10.678 0.4035 -1.0094 1.7505 13977TIP3 H298506 6.196 9.508 10.611 -2.1764 1.8041 -1.5502 13978TIP3 OH298507 0.895 7.646 10.454 0.2565 0.1327 -0.1611 13978TIP3 H198508 0.814 7.695 10.461 -0.2178 -0.7128 0.4601 13978TIP3 H298509 0.898 7.617 10.363 0.8223 1.7470 -0.6884 13979TIP3 OH298510 8.332 6.933 11.210 0.0689 0.0720 -1.0083 13979TIP3 H198511 8.257 6.882 11.179 0.9305 -1.2822 -0.9435 13979TIP3 H298512 8.368 6.881 11.281 0.8983 0.8588 -0.8370 13980TIP3 OH298513 1.808 9.014 1.211 0.0592 -0.0357 -0.0868 13980TIP3 H198514 1.899 9.042 1.202 0.1207 0.4540 1.6777 13980TIP3 H298515 1.759 9.073 1.154 0.5241 1.8499 1.3675 13981TIP3 OH298516 7.247 8.694 12.049 -0.0624 0.0057 0.1887 13981TIP3 H198517 7.268 8.712 11.958 1.7677 -0.3452 0.5089 13981TIP3 H298518 7.169 8.638 12.044 0.0475 -0.0698 -1.1544 13982TIP3 OH298519 2.939 6.792 10.313 -0.2827 0.3251 0.0937 13982TIP3 H198520 2.915 6.699 10.303 0.2674 0.0606 1.0776 13982TIP3 H298521 2.906 6.815 10.400 2.2257 0.1856 1.1471 13983TIP3 OH298522 8.674 11.387 10.240 -0.1158 -0.6565 -0.2731 13983TIP3 H198523 8.670 11.298 10.207 -0.8620 -1.4704 1.8035 13983TIP3 H298524 8.620 11.385 10.320 0.1008 1.5681 -0.0076 13984TIP3 OH298525 8.132 6.228 12.874 -0.3312 0.1906 0.1858 13984TIP3 H198526 8.163 6.159 12.931 -0.8616 -1.3210 -1.2668 13984TIP3 H298527 8.040 6.240 12.898 -0.0749 0.8888 0.8737 13985TIP3 OH298528 6.174 1.768 12.125 -0.2606 -0.3717 -0.0573 13985TIP3 H198529 6.172 1.817 12.208 -1.3636 -0.1055 -0.2249 13985TIP3 H298530 6.141 1.830 12.060 1.9854 -0.0932 -0.9860 13986TIP3 OH298531 5.379 7.827 8.596 0.1768 0.5150 -0.4021 13986TIP3 H198532 5.288 7.826 8.628 -0.3231 2.6666 -1.5268 13986TIP3 H298533 5.374 7.784 8.510 0.6154 -0.9794 0.2815 13987TIP3 OH298534 9.527 6.610 10.258 -0.6309 0.2725 -0.0434 13987TIP3 H198535 9.599 6.592 10.320 0.3012 2.3425 -0.4443 13987TIP3 H298536 9.489 6.524 10.242 -0.6408 -0.4427 3.0381 13988TIP3 OH298537 11.366 5.893 2.167 -0.1008 -0.0484 0.2742 13988TIP3 H198538 11.315 5.946 2.229 -3.6237 -2.0473 -0.6277 13988TIP3 H298539 11.377 5.951 2.091 -1.3523 0.3703 0.3835 13989TIP3 OH298540 9.043 4.507 12.421 -0.2533 -0.2965 0.2216 13989TIP3 H198541 8.963 4.480 12.377 -1.4485 1.9418 0.8840 13989TIP3 H298542 9.028 4.489 12.514 -1.0712 2.3527 0.6791 13990TIP3 OH298543 4.522 2.517 2.309 -0.4623 0.1204 -0.2337 13990TIP3 H198544 4.605 2.521 2.357 -0.3627 1.0515 -0.4686 13990TIP3 H298545 4.459 2.561 2.365 -0.5111 0.5483 -0.6134 13991TIP3 OH298546 6.235 6.312 12.034 -0.1692 -0.0420 0.1784 13991TIP3 H198547 6.148 6.341 12.059 -0.0861 1.1543 -0.7925 13991TIP3 H298548 6.268 6.381 11.976 0.9782 -1.0054 -0.3817 13992TIP3 OH298549 6.431 10.792 9.002 -0.5031 -0.0943 -0.1413 13992TIP3 H198550 6.515 10.770 9.041 -0.9914 0.6520 1.4189 13992TIP3 H298551 6.383 10.709 9.000 -0.1698 -0.2934 0.0998 13993TIP3 OH298552 3.400 4.676 9.375 -0.0552 0.5681 0.2255 13993TIP3 H198553 3.333 4.723 9.325 -1.1941 -1.0272 0.2033 13993TIP3 H298554 3.476 4.734 9.371 -0.8148 1.5510 -1.4038 13994TIP3 OH298555 9.353 1.680 11.012 0.0172 0.8981 0.3140 13994TIP3 H198556 9.412 1.607 10.993 0.8058 1.6611 -0.2530 13994TIP3 H298557 9.362 1.695 11.106 0.4596 0.7741 0.2926 13995TIP3 OH298558 5.589 11.567 11.146 -0.1953 0.4719 0.7860 13995TIP3 H198559 5.641 11.569 11.227 1.1489 0.6823 -0.0635 13995TIP3 H298560 5.508 11.523 11.172 1.1438 -1.6163 1.7170 13996TIP3 OH298561 9.210 3.476 0.280 -0.7228 -0.3126 -0.3469 13996TIP3 H198562 9.249 3.391 0.261 -1.4427 -0.6110 -0.5159 13996TIP3 H298563 9.129 3.477 0.229 0.3939 1.4333 -2.2436 13997TIP3 OH298564 8.289 -0.007 10.460 0.7676 0.3256 -0.1282 13997TIP3 H198565 8.236 -0.046 10.391 -1.8717 1.7960 0.9198 13997TIP3 H298566 8.300 0.084 10.434 1.8614 0.3083 0.2234 13998TIP3 OH298567 4.969 11.054 4.190 -0.3919 0.0566 0.3145 13998TIP3 H198568 5.062 11.047 4.168 -0.9739 -1.6235 -2.0779 13998TIP3 H298569 4.931 11.101 4.116 -1.6229 -0.3952 0.6352 13999TIP3 OH298570 6.099 5.146 8.919 -0.3466 -0.5745 -0.0387 13999TIP3 H198571 6.115 5.052 8.911 -0.1464 -0.5859 0.4946 13999TIP3 H298572 6.133 5.183 8.837 0.7093 -0.8156 0.2792 14000TIP3 OH298573 1.978 10.555 0.056 -0.0668 -0.4015 -0.4145 14000TIP3 H198574 1.924 10.508 -0.008 -1.1310 -0.2514 0.3360 14000TIP3 H298575 2.001 10.637 0.011 1.0830 -1.2323 -1.4081 14001TIP3 OH298576 4.238 10.195 1.619 0.1913 0.6934 0.0734 14001TIP3 H198577 4.278 10.281 1.608 -1.4123 1.2857 -1.7218 14001TIP3 H298578 4.176 10.188 1.546 -1.6816 -0.8791 1.7023 14002TIP3 OH298579 1.662 0.122 9.216 -0.0809 -0.4038 0.1515 14002TIP3 H198580 1.587 0.070 9.185 -0.7347 1.1351 -0.9617 14002TIP3 H298581 1.623 0.186 9.275 0.5648 -0.4884 0.6685 14003TIP3 OH298582 9.756 7.056 0.647 0.0917 -0.4239 0.3072 14003TIP3 H198583 9.829 7.066 0.707 -0.7634 0.7452 1.2033 14003TIP3 H298584 9.773 7.119 0.578 0.5712 -1.0700 -0.1779 14004TIP3 OH298585 0.582 8.101 12.686 -0.1187 -0.1174 -0.2055 14004TIP3 H198586 0.594 8.040 12.759 -1.4306 -1.1759 -0.8259 14004TIP3 H298587 0.494 8.135 12.697 -0.0082 0.3907 -0.8103 14005TIP3 OH298588 1.636 1.467 3.770 0.3219 -0.0725 0.0224 14005TIP3 H198589 1.708 1.404 3.765 0.4692 0.1085 -0.1646 14005TIP3 H298590 1.624 1.497 3.680 0.2399 0.1520 0.1068 14006TIP3 OH298591 4.654 6.874 2.631 0.6434 0.2398 -0.0496 14006TIP3 H198592 4.715 6.887 2.704 1.6946 0.5661 -0.9597 14006TIP3 H298593 4.577 6.927 2.654 0.8212 0.0656 0.9716 14007TIP3 OH298594 1.008 7.444 8.907 0.9810 -0.3271 0.2333 14007TIP3 H198595 0.986 7.401 8.825 0.1501 -1.4494 1.0172 14007TIP3 H298596 0.957 7.398 8.973 1.1710 0.9444 1.3088 14008TIP3 OH298597 8.322 3.016 3.477 -0.2097 0.2885 -0.7407 14008TIP3 H198598 8.230 3.034 3.459 -0.1521 0.2190 -1.1066 14008TIP3 H298599 8.329 2.921 3.476 -0.6493 0.1700 1.8837 14009TIP3 OH298600 10.788 3.493 0.342 0.5829 0.2408 -0.9007 14009TIP3 H198601 10.781 3.492 0.437 -0.0395 -2.1685 -0.9082 14009TIP3 H298602 10.722 3.557 0.314 1.0111 1.2379 0.2610 14010TIP3 OH298603 3.040 11.387 3.405 -0.2114 -0.3859 -0.1240 14010TIP3 H198604 3.125 11.432 3.405 -0.2453 -0.3202 0.0195 14010TIP3 H298605 2.979 11.451 3.442 0.1181 -1.2317 2.0363 14011TIP3 OH298606 2.353 4.497 10.856 -0.5141 -0.2194 -0.3736 14011TIP3 H198607 2.389 4.521 10.941 -0.9439 0.1921 -0.3026 14011TIP3 H298608 2.408 4.425 10.826 1.2021 1.1903 -0.8427 14012TIP3 OH298609 0.856 3.120 11.181 -0.1247 -0.4954 -0.4203 14012TIP3 H198610 0.790 3.169 11.229 0.4352 1.0188 -1.1293 14012TIP3 H298611 0.808 3.075 11.112 -0.5644 -0.4172 -0.1661 14013TIP3 OH298612 8.169 6.759 11.075 0.0651 0.2110 0.7022 14013TIP3 H198613 8.177 6.671 11.111 -0.1095 -0.1969 -0.2250 14013TIP3 H298614 8.074 6.773 11.066 0.1190 0.0522 -0.1877 14014TIP3 OH298615 0.396 7.115 2.540 -0.3069 0.0313 0.8473 14014TIP3 H198616 0.326 7.072 2.490 0.6286 2.7306 -3.2985 14014TIP3 H298617 0.350 7.170 2.603 -1.9379 0.6802 -0.8041 14015TIP3 OH298618 9.977 4.065 9.047 -0.1875 -0.2870 -0.0554 14015TIP3 H198619 9.976 4.160 9.055 0.8032 -0.3202 0.5672 14015TIP3 H298620 10.022 4.049 8.964 -0.9073 -0.2109 -0.4719 14016TIP3 OH298621 2.943 6.151 3.073 -0.8101 -0.3478 0.2506 14016TIP3 H198622 2.973 6.235 3.039 -0.1428 -1.2173 -1.4060 14016TIP3 H298623 3.017 6.118 3.124 -1.0798 0.0672 0.9180 14017TIP3 OH298624 7.946 3.574 11.135 -0.1123 -0.4905 0.2267 14017TIP3 H198625 7.869 3.583 11.079 0.2722 2.2653 -0.0069 14017TIP3 H298626 8.020 3.597 11.077 0.8299 -2.1962 0.6826 14018TIP3 OH298627 10.738 0.313 12.917 -0.6040 -0.0792 0.0642 14018TIP3 H198628 10.686 0.380 12.872 0.4163 0.3309 -0.5450 14018TIP3 H298629 10.676 0.268 12.974 -2.0996 -1.0067 -2.1710 14019TIP3 OH298630 9.611 7.077 4.382 0.0681 -0.1701 0.3391 14019TIP3 H198631 9.546 7.121 4.438 0.3397 0.4008 0.2084 14019TIP3 H298632 9.636 6.999 4.433 -0.8684 -0.5204 0.2994 14020TIP3 OH298633 5.063 11.732 4.939 -0.2292 0.2156 -0.1337 14020TIP3 H198634 5.123 11.779 4.881 0.6171 -0.2294 0.3513 14020TIP3 H298635 4.982 11.782 4.936 -0.0531 0.4497 -1.3395 14021TIP3 OH298636 1.015 2.634 10.417 0.5472 -0.0760 -0.6176 14021TIP3 H198637 0.920 2.628 10.410 0.6807 -1.1103 -1.8940 14021TIP3 H298638 1.030 2.713 10.469 -1.0145 -0.4796 0.5204 14022TIP3 OH298639 6.107 11.263 11.915 -0.8005 0.1510 -0.3033 14022TIP3 H198640 6.066 11.195 11.969 1.3903 -1.4623 -0.5554 14022TIP3 H298641 6.154 11.318 11.978 1.3451 -1.4383 -0.4452 14023TIP3 OH298642 3.031 0.120 2.297 0.1275 -0.4250 0.6723 14023TIP3 H198643 2.952 0.173 2.310 0.0302 -0.0900 -0.9594 14023TIP3 H298644 3.005 0.054 2.233 0.6359 -1.6127 1.6585 14024TIP3 OH298645 2.762 5.991 1.544 0.2251 0.5812 0.2696 14024TIP3 H198646 2.715 5.915 1.580 -0.9263 0.5521 -1.1538 14024TIP3 H298647 2.781 6.046 1.619 -0.5989 -0.2417 1.1125 14025TIP3 OH298648 4.495 11.162 10.666 -0.6601 0.1318 -0.3071 14025TIP3 H198649 4.498 11.192 10.757 -0.4018 -0.3107 -0.1688 14025TIP3 H298650 4.556 11.219 10.620 -2.7666 2.1873 -0.7613 14026TIP3 OH298651 0.875 8.224 11.996 -0.4628 0.1229 -0.2775 14026TIP3 H198652 0.784 8.204 12.019 -0.5704 -2.6507 -2.5765 14026TIP3 H298653 0.869 8.296 11.933 -1.2559 -0.9156 -1.4393 14027TIP3 OH298654 9.263 10.693 2.528 0.1970 0.6920 -0.3527 14027TIP3 H198655 9.307 10.660 2.449 0.3933 0.2275 -0.0536 14027TIP3 H298656 9.299 10.640 2.599 0.9050 1.9191 0.2178 14028TIP3 OH298657 5.046 8.595 10.334 -0.3328 0.1756 0.2999 14028TIP3 H198658 4.954 8.602 10.359 -0.1682 -0.7767 1.2376 14028TIP3 H298659 5.049 8.629 10.244 -1.5864 0.2269 0.2597 14029TIP3 OH298660 4.116 5.201 2.988 -0.0373 -0.6439 0.2840 14029TIP3 H198661 4.041 5.183 2.930 0.5568 -0.5946 -0.5187 14029TIP3 H298662 4.193 5.181 2.934 0.5521 -3.1586 1.8891 14030TIP3 OH298663 11.194 5.520 3.316 0.1582 0.1958 0.1367 14030TIP3 H198664 11.248 5.482 3.386 0.3569 -1.0388 -0.6469 14030TIP3 H298665 11.104 5.514 3.349 0.3637 0.9481 0.8618 14031TIP3 OH298666 8.711 2.557 12.143 0.0899 0.7303 0.0898 14031TIP3 H198667 8.623 2.525 12.124 -0.1840 1.6192 -0.2354 14031TIP3 H298668 8.697 2.646 12.176 0.9673 1.8167 -2.2520 14032TIP3 OH298669 5.022 1.275 2.340 -0.2665 0.2187 -0.3112 14032TIP3 H198670 5.015 1.287 2.245 0.8317 -0.8545 -0.5546 14032TIP3 H298671 4.932 1.273 2.370 -0.6488 0.0204 -1.4088 14033TIP3 OH298672 2.335 8.450 10.255 -0.2507 -0.4367 -0.0500 14033TIP3 H198673 2.329 8.461 10.160 -3.1850 -0.2826 0.0600 14033TIP3 H298674 2.348 8.356 10.267 -1.6386 -0.7291 -0.6235 14034TIP3 OH298675 2.759 5.304 12.491 0.5135 0.3531 -0.3544 14034TIP3 H198676 2.817 5.331 12.421 2.8002 -2.0674 0.4320 14034TIP3 H298677 2.778 5.364 12.563 0.6812 0.7115 -0.6965 14035TIP3 OH298678 4.075 6.775 11.436 0.6136 0.1830 0.0945 14035TIP3 H198679 4.061 6.847 11.497 1.5077 -0.6229 1.3094 14035TIP3 H298680 4.170 6.771 11.424 0.6146 -0.9287 0.2824 14036TIP3 OH298681 8.385 1.716 11.848 -0.3305 0.0129 -0.4479 14036TIP3 H198682 8.323 1.679 11.786 -0.6498 -1.3065 0.6048 14036TIP3 H298683 8.471 1.699 11.809 -0.5406 -0.5299 -0.6793 14037TIP3 OH298684 3.811 2.163 12.853 0.2397 0.2087 -0.7423 14037TIP3 H198685 3.716 2.151 12.846 0.2380 0.7874 -1.9143 14037TIP3 H298686 3.848 2.080 12.822 0.1259 0.3374 -1.2295 14038TIP3 OH298687 2.407 9.940 10.233 -0.6251 0.4555 0.1264 14038TIP3 H198688 2.357 9.999 10.176 -1.7779 1.0268 1.6368 14038TIP3 H298689 2.345 9.872 10.257 -0.2473 0.3631 0.8784 14039TIP3 OH298690 1.929 11.679 0.591 0.2538 -0.5490 0.1259 14039TIP3 H198691 1.975 11.709 0.512 -1.9830 1.6491 -0.4824 14039TIP3 H298692 1.960 11.738 0.660 -1.7068 1.2036 -0.3664 14040TIP3 OH298693 7.885 1.609 10.257 -0.1232 -0.0731 0.2576 14040TIP3 H198694 7.826 1.681 10.235 -0.2997 -0.6365 -1.2025 14040TIP3 H298695 7.833 1.530 10.245 -0.1314 -0.4732 2.5084 14041TIP3 OH298696 4.630 11.161 3.772 -0.3711 -0.1696 0.1843 14041TIP3 H198697 4.681 11.224 3.720 -0.4396 -0.0014 0.3225 14041TIP3 H298698 4.608 11.208 3.852 -1.0717 -0.1053 -0.0354 14042TIP3 OH298699 11.051 6.760 3.950 0.3173 -0.5062 0.4055 14042TIP3 H198700 11.025 6.843 3.910 0.2599 -1.1266 -0.8719 14042TIP3 H298701 11.130 6.782 4.000 0.4777 0.2594 -0.1586 14043TIP3 OH298702 8.586 3.597 0.520 -0.2862 0.8710 0.5751 14043TIP3 H198703 8.495 3.627 0.529 -0.7130 -0.2886 0.3870 14043TIP3 H298704 8.578 3.508 0.484 1.0361 2.0009 -2.8999 14044TIP3 OH298705 6.230 4.252 9.544 -0.1879 0.1429 -0.0908 14044TIP3 H198706 6.288 4.186 9.506 0.3578 0.5892 -0.0401 14044TIP3 H298707 6.234 4.237 9.638 -1.0188 -0.5293 -0.1436 14045TIP3 OH298708 0.558 9.752 8.214 -0.0421 -0.1013 0.2253 14045TIP3 H198709 0.512 9.720 8.136 -1.5844 -0.2039 1.1502 14045TIP3 H298710 0.600 9.833 8.185 1.8600 -1.5668 -1.4725 14046TIP3 OH298711 4.656 4.829 0.420 0.0231 0.1109 -0.3484 14046TIP3 H198712 4.751 4.845 0.415 0.1746 -0.1995 1.0540 14046TIP3 H298713 4.620 4.909 0.458 -0.4487 0.6658 -1.9029 14047TIP3 OH298714 7.451 6.373 8.719 0.1602 0.0153 0.1428 14047TIP3 H198715 7.519 6.314 8.684 0.9442 1.7274 -1.3630 14047TIP3 H298716 7.452 6.357 8.814 1.2034 -1.4748 -0.0810 14048TIP3 OH298717 0.341 5.956 10.043 -0.2513 0.1071 0.2222 14048TIP3 H198718 0.349 6.036 9.991 2.2371 0.4540 0.9622 14048TIP3 H298719 0.312 5.986 10.129 -0.2833 0.0858 0.2189 14049TIP3 OH298720 5.841 9.119 3.509 -0.4802 -0.4452 0.1564 14049TIP3 H198721 5.866 9.186 3.573 -0.9525 1.3793 -1.4742 14049TIP3 H298722 5.746 9.129 3.499 -0.2270 0.4955 -1.9878 14050TIP3 OH298723 10.261 7.906 3.782 0.4958 -0.4866 -0.2983 14050TIP3 H198724 10.327 7.842 3.754 0.4170 -0.8933 0.4408 14050TIP3 H298725 10.277 7.918 3.876 0.2280 0.2527 -0.3389 14051TIP3 OH298726 11.176 8.415 12.360 0.6893 -0.1762 -0.2085 14051TIP3 H198727 11.262 8.456 12.369 1.7768 -2.1076 -1.0967 14051TIP3 H298728 11.169 8.356 12.435 -2.2595 3.6566 2.9534 14052TIP3 OH298729 5.018 2.408 10.994 0.3657 -0.6155 -0.1436 14052TIP3 H198730 5.075 2.357 10.936 1.7278 0.4799 0.1918 14052TIP3 H298731 4.930 2.377 10.972 1.0002 -1.7941 -1.2359 14053TIP3 OH298732 7.909 6.494 1.042 -0.1604 0.0639 0.2648 14053TIP3 H198733 7.936 6.561 0.980 0.7520 0.0928 0.6707 14053TIP3 H298734 7.844 6.537 1.098 -1.9356 -0.3279 -1.4201 14054TIP3 OH298735 0.201 0.590 0.595 -0.5688 -0.3407 0.6551 14054TIP3 H198736 0.176 0.682 0.594 -2.2283 -0.7410 1.2884 14054TIP3 H298737 0.182 0.561 0.684 2.7434 -0.6253 1.3657 14055TIP3 OH298738 11.327 10.857 3.306 0.2535 -0.1879 0.2213 14055TIP3 H198739 11.383 10.852 3.229 0.5070 1.0155 0.3144 14055TIP3 H298740 11.386 10.879 3.378 -0.3409 1.4783 0.2542 14056TIP3 OH298741 7.133 8.411 3.715 -0.3155 -0.3135 0.1210 14056TIP3 H198742 7.055 8.409 3.771 -0.2001 -2.9588 0.3158 14056TIP3 H298743 7.175 8.494 3.737 -1.3014 -0.3472 2.5450 14057TIP3 OH298744 10.207 9.603 1.312 0.1269 -0.5041 0.3581 14057TIP3 H198745 10.231 9.518 1.276 0.3899 -0.1118 -0.4316 14057TIP3 H298746 10.132 9.630 1.259 -0.5838 -0.6776 1.2597 14058TIP3 OH298747 1.181 5.732 1.396 -0.0682 -0.2723 0.0506 14058TIP3 H198748 1.106 5.735 1.337 -0.4548 2.1677 0.5611 14058TIP3 H298749 1.144 5.751 1.482 1.1678 1.7186 0.2019 14059TIP3 OH298750 9.135 9.250 3.248 0.1529 0.2287 0.4501 14059TIP3 H198751 9.096 9.162 3.246 -1.7075 1.0096 -0.9956 14059TIP3 H298752 9.211 9.243 3.190 0.2264 -0.5112 0.6215 14060TIP3 OH298753 6.250 6.584 2.813 0.3330 -0.1473 0.1282 14060TIP3 H198754 6.208 6.505 2.779 1.0634 -0.3405 -0.3406 14060TIP3 H298755 6.335 6.555 2.845 1.0911 0.6363 -1.1149 14061TIP3 OH298756 1.405 8.817 9.993 -0.2193 -0.4134 -0.8525 14061TIP3 H198757 1.343 8.848 9.927 0.2836 -0.8039 -1.5145 14061TIP3 H298758 1.489 8.813 9.948 -0.0655 -1.6953 -0.4892 14062TIP3 OH298759 1.872 1.477 12.426 -0.4021 0.3301 0.6847 14062TIP3 H198760 1.931 1.545 12.461 -1.9393 1.7980 0.5786 14062TIP3 H298761 1.785 1.517 12.432 -1.2658 -1.3526 -0.1708 14063TIP3 OH298762 1.506 10.209 7.958 0.3000 -0.2860 -0.1042 14063TIP3 H198763 1.442 10.275 7.984 0.2896 -0.1856 -0.3839 14063TIP3 H298764 1.454 10.141 7.914 0.2420 -0.7234 0.6204 14064TIP3 OH298765 3.177 11.496 2.370 -0.4228 -0.2486 -0.1330 14064TIP3 H198766 3.091 11.538 2.374 -0.6313 -0.7309 0.6494 14064TIP3 H298767 3.176 11.431 2.441 -0.4603 -2.2472 -1.8596 14065TIP3 OH298768 4.522 3.926 1.414 0.1520 -0.2878 0.2477 14065TIP3 H198769 4.541 3.975 1.333 0.5263 0.4745 0.7864 14065TIP3 H298770 4.582 3.963 1.479 0.9818 -1.9664 0.5112 14066TIP3 OH298771 11.259 6.750 12.625 -0.1375 -0.1324 -0.3771 14066TIP3 H198772 11.173 6.722 12.656 -0.2986 -0.4540 -1.0945 14066TIP3 H298773 11.246 6.768 12.532 0.5156 0.0601 -0.4356 14067TIP3 OH298774 8.852 7.997 2.477 0.3351 -0.6032 -0.0041 14067TIP3 H198775 8.912 8.024 2.547 0.0691 -0.7149 0.2691 14067TIP3 H298776 8.907 7.955 2.412 0.3927 -1.8089 0.8082 14068TIP3 OH298777 3.726 2.390 11.378 0.0994 -0.2585 0.9411 14068TIP3 H198778 3.637 2.416 11.402 -0.7988 -1.8049 -0.4911 14068TIP3 H298779 3.737 2.424 11.289 0.0269 -1.9898 0.2199 14069TIP3 OH298780 8.636 0.326 12.661 -0.6516 -0.4036 -0.0091 14069TIP3 H198781 8.574 0.322 12.589 -2.7898 -0.2433 1.7055 14069TIP3 H298782 8.582 0.322 12.740 1.5206 -0.0535 1.6180 14070TIP3 OH298783 5.434 2.936 0.198 -0.3971 0.0542 0.3061 14070TIP3 H198784 5.505 2.993 0.171 -0.6932 0.9437 1.3619 14070TIP3 H298785 5.477 2.861 0.238 0.0256 -0.9365 -1.8290 14071TIP3 OH298786 9.418 8.184 11.803 0.3543 -0.0715 0.1698 14071TIP3 H198787 9.400 8.120 11.872 0.0404 0.9735 1.0741 14071TIP3 H298788 9.512 8.176 11.786 0.3617 -0.5932 0.4530 14072TIP3 OH298789 7.830 2.333 1.542 -0.0808 -0.1111 -0.1981 14072TIP3 H198790 7.785 2.300 1.620 2.3058 -1.4436 0.7290 14072TIP3 H298791 7.763 2.382 1.494 -2.1394 -0.9313 1.6738 14073TIP3 OH298792 10.995 11.682 0.055 0.8781 0.4976 0.8974 14073TIP3 H198793 10.942 11.621 0.004 2.0631 -0.6349 0.9600 14073TIP3 H298794 10.967 11.769 0.026 0.5289 -0.0969 -0.6333 14074TIP3 OH298795 6.143 7.453 11.700 0.6168 0.1462 0.2153 14074TIP3 H198796 6.238 7.462 11.688 0.5909 -0.1135 -0.1811 14074TIP3 H298797 6.122 7.369 11.661 0.1232 0.4780 -0.2421 14075TIP3 OH298798 11.431 3.598 9.471 0.7906 0.1615 0.7312 14075TIP3 H198799 11.472 3.527 9.521 2.0996 0.1939 -0.2504 14075TIP3 H298800 11.480 3.676 9.497 0.1619 0.5146 0.8794 14076TIP3 OH298801 10.909 3.678 8.623 0.1068 -0.3946 0.1125 14076TIP3 H198802 10.868 3.659 8.539 2.0206 -0.3027 -0.8885 14076TIP3 H298803 10.838 3.715 8.676 -0.6107 2.1306 -2.3321 14077TIP3 OH298804 3.554 10.626 11.002 -0.2891 -0.5723 0.3117 14077TIP3 H198805 3.641 10.641 11.038 -0.0665 0.1927 -0.4989 14077TIP3 H298806 3.499 10.606 11.077 0.9572 -3.0108 0.6938 14078TIP3 OH298807 11.461 8.580 9.900 -0.5298 -0.3966 -0.1422 14078TIP3 H198808 11.494 8.539 9.980 -0.6320 -1.0426 -0.4279 14078TIP3 H298809 11.483 8.518 9.830 -0.3337 0.2179 -0.6361 14079TIP3 OH298810 7.730 3.024 11.599 0.1834 0.1423 0.0693 14079TIP3 H198811 7.770 3.055 11.518 3.0035 -2.1324 0.4304 14079TIP3 H298812 7.669 2.956 11.572 -2.0206 2.1370 -0.3187 14080TIP3 OH298813 5.171 11.808 12.142 0.2902 0.9139 -0.1377 14080TIP3 H198814 5.159 11.858 12.223 2.9339 -1.1171 1.6889 14080TIP3 H298815 5.265 11.807 12.128 0.8086 -5.0626 1.1913 14081TIP3 OH298816 1.942 3.459 3.516 -0.2418 0.1680 0.3970 14081TIP3 H198817 1.907 3.450 3.605 -0.4928 -0.3870 0.2435 14081TIP3 H298818 2.004 3.532 3.522 -0.8916 0.7027 0.8378 14082TIP3 OH298819 4.633 4.157 12.357 -0.3725 -0.3859 0.0015 14082TIP3 H198820 4.581 4.235 12.376 1.2633 0.8401 -0.2951 14082TIP3 H298821 4.596 4.089 12.413 -2.3728 0.3644 -0.3248 14083TIP3 OH298822 7.365 7.987 4.009 -0.4857 0.3269 -0.2768 14083TIP3 H198823 7.313 7.954 3.936 1.1415 -1.4593 -0.6850 14083TIP3 H298824 7.405 8.067 3.976 0.1706 -0.4167 -1.3338 14084TIP3 OH298825 8.778 3.936 2.735 -0.1025 -0.4755 -0.1580 14084TIP3 H198826 8.808 3.990 2.661 0.3152 0.5296 0.7190 14084TIP3 H298827 8.843 3.866 2.741 -0.5546 -0.9939 -1.2079 14085TIP3 OH298828 6.713 2.225 9.406 0.3573 -0.0044 0.0561 14085TIP3 H198829 6.682 2.283 9.476 0.7701 1.0497 -0.6137 14085TIP3 H298830 6.797 2.192 9.437 0.4384 0.2909 0.1535 14086TIP3 OH298831 0.622 2.525 11.709 0.0090 0.2675 0.7917 14086TIP3 H198832 0.531 2.512 11.735 -0.1394 -0.3827 -0.0056 14086TIP3 H298833 0.642 2.448 11.654 0.5200 1.2200 -0.4012 14087TIP3 OH298834 8.297 1.964 10.256 0.2745 0.1348 0.4465 14087TIP3 H198835 8.380 1.921 10.278 0.6588 0.1923 -0.7654 14087TIP3 H298836 8.246 1.963 10.337 1.8400 0.9882 1.4895 14088TIP3 OH298837 2.655 0.986 12.814 0.4173 0.0685 0.5632 14088TIP3 H198838 2.706 1.008 12.736 -0.7911 1.2821 0.0817 14088TIP3 H298839 2.721 0.974 12.883 1.4041 0.7325 -0.2296 14089TIP3 OH298840 10.422 2.989 1.511 -0.2804 0.1049 0.2396 14089TIP3 H198841 10.451 3.014 1.423 0.5830 -1.3691 0.0812 14089TIP3 H298842 10.503 2.986 1.563 -0.6336 -0.2418 0.7736 14090TIP3 OH298843 2.681 9.303 8.918 0.2634 0.1310 -0.0116 14090TIP3 H198844 2.605 9.244 8.920 0.7628 -0.5314 0.2520 14090TIP3 H298845 2.756 9.244 8.924 0.8740 0.6552 -1.9262 14091TIP3 OH298846 4.222 3.027 2.221 -0.2694 0.1887 -0.1025 14091TIP3 H198847 4.170 2.991 2.149 -1.6497 0.8529 0.5219 14091TIP3 H298848 4.196 2.974 2.297 0.3372 0.2137 0.1251 14092TIP3 OH298849 2.363 11.020 8.343 -0.4166 -0.2252 -0.4035 14092TIP3 H198850 2.425 11.012 8.271 0.5835 0.7118 0.3157 14092TIP3 H298851 2.384 10.948 8.402 0.4245 0.4449 0.1366 14093TIP3 OH298852 2.706 8.180 12.329 0.2688 0.1458 0.0973 14093TIP3 H198853 2.706 8.109 12.265 0.8071 0.0447 0.2050 14093TIP3 H298854 2.710 8.135 12.414 -2.2048 0.1918 0.3277 14094TIP3 OH298855 7.516 8.091 8.955 0.2348 0.0669 -0.0551 14094TIP3 H198856 7.480 8.117 8.870 -0.2651 -3.3686 -1.0278 14094TIP3 H298857 7.458 8.134 9.019 0.6446 2.7554 -1.3349 14095TIP3 OH298858 4.219 2.365 2.166 0.3062 0.7003 0.2160 14095TIP3 H198859 4.186 2.358 2.255 -0.1808 -1.5507 -0.0998 14095TIP3 H298860 4.308 2.329 2.170 -0.9267 -2.8378 -0.7686 14096TIP3 OH298861 9.643 9.102 10.702 0.1182 0.9720 0.2207 14096TIP3 H198862 9.551 9.125 10.691 0.2422 0.9582 -0.9361 14096TIP3 H298863 9.659 9.032 10.639 0.4952 -0.2706 1.6285 14097TIP3 OH298864 8.315 5.719 2.384 -0.3870 0.4283 0.3593 14097TIP3 H198865 8.226 5.686 2.375 -0.2183 -0.4954 1.7964 14097TIP3 H298866 8.307 5.814 2.379 -1.1463 0.3003 -1.7727 14098TIP3 OH298867 3.819 4.771 0.067 0.2157 -0.5661 1.1075 14098TIP3 H198868 3.760 4.793 0.139 -1.5291 1.0314 -0.6999 14098TIP3 H298869 3.763 4.770 -0.010 2.4677 0.6833 -0.6522 14099TIP3 OH298870 6.587 11.154 11.612 0.5061 0.9580 -1.1556 14099TIP3 H198871 6.553 11.134 11.700 -0.1033 1.9448 -1.1551 14099TIP3 H298872 6.682 11.147 11.622 0.3987 -1.9506 -1.1858 14100TIP3 OH298873 2.932 8.118 12.036 -0.0985 -0.2291 -0.1378 14100TIP3 H198874 2.856 8.082 12.082 -1.3856 -1.0699 -2.6989 14100TIP3 H298875 2.981 8.042 12.006 1.2800 0.3011 0.6695 14101TIP3 OH298876 2.790 1.160 12.636 0.2797 0.5200 -0.4847 14101TIP3 H198877 2.783 1.256 12.634 1.0210 0.5748 -0.9127 14101TIP3 H298878 2.883 1.143 12.647 0.5122 -0.1448 -2.8736 14102TIP3 OH298879 7.746 11.079 11.696 -0.2482 -0.5867 -0.0197 14102TIP3 H198880 7.699 11.134 11.633 0.7039 -0.4190 -0.6064 14102TIP3 H298881 7.838 11.097 11.679 0.0408 -0.9241 1.0926 14103TIP3 OH298882 5.606 10.316 9.923 -0.1349 0.5486 0.5412 14103TIP3 H198883 5.617 10.306 9.828 -0.6419 0.7965 0.4540 14103TIP3 H298884 5.625 10.408 9.940 0.5120 0.3737 0.7623 14104TIP3 OH298885 7.654 2.954 11.242 -0.2220 -0.0720 0.5977 14104TIP3 H198886 7.565 2.948 11.206 0.4948 -2.9023 -1.1159 14104TIP3 H298887 7.642 2.957 11.336 -2.1601 -0.0919 0.3919 14105TIP3 OH298888 2.991 1.279 9.078 -0.9456 -0.4559 0.2594 14105TIP3 H198889 2.964 1.264 9.169 1.2069 0.1627 1.0758 14105TIP3 H298890 2.943 1.357 9.051 0.0381 0.6847 1.6762 14106TIP3 OH298891 10.041 0.434 12.121 0.3935 0.0370 0.6901 14106TIP3 H198892 10.114 0.415 12.063 -0.6456 -0.2414 -0.5846 14106TIP3 H298893 10.043 0.364 12.186 0.9498 -0.2540 0.3647 14107TIP3 OH298894 11.039 5.145 11.906 -0.0756 0.1168 -0.1038 14107TIP3 H198895 10.976 5.203 11.948 -1.9696 -1.6524 -0.3404 14107TIP3 H298896 11.112 5.140 11.968 -1.9117 -0.8613 2.1162 14108TIP3 OH298897 9.328 1.950 2.290 -0.5412 -0.6984 -0.4482 14108TIP3 H198898 9.312 2.014 2.221 -1.3196 0.1730 0.5094 14108TIP3 H298899 9.416 1.970 2.323 -1.3915 1.0054 0.9525 14109TIP3 OH298900 5.041 5.814 12.576 -0.5774 -0.0579 -0.4844 14109TIP3 H198901 5.119 5.847 12.532 -0.5110 -0.2839 -0.5372 14109TIP3 H298902 4.990 5.892 12.597 -0.2030 0.1134 -0.1956 14110TIP3 OH298903 1.212 8.191 3.952 -0.3334 -0.4424 -0.2816 14110TIP3 H198904 1.185 8.225 3.867 -1.6000 -0.4679 0.0989 14110TIP3 H298905 1.135 8.201 4.008 -0.4144 -2.8786 0.1436 14111TIP3 OH298906 5.499 5.802 -0.003 -0.0050 0.0919 0.5694 14111TIP3 H198907 5.590 5.792 -0.028 -0.2532 -0.4106 -0.1603 14111TIP3 H298908 5.496 5.771 0.088 0.2256 -1.6502 0.0178 14112TIP3 OH298909 7.693 11.498 8.933 -0.8745 -0.0909 0.1849 14112TIP3 H198910 7.654 11.424 8.886 -2.2924 1.3700 -1.0600 14112TIP3 H298911 7.631 11.517 9.004 -1.0578 0.5430 -0.1395 14113TIP3 OH298912 6.238 4.150 3.300 -0.1400 0.4950 -0.0841 14113TIP3 H198913 6.325 4.123 3.329 -0.9787 -1.0855 1.1659 14113TIP3 H298914 6.253 4.226 3.245 1.8504 1.8036 2.1042 14114TIP3 OH298915 0.791 8.724 1.107 -0.0331 0.0590 -0.1437 14114TIP3 H198916 0.763 8.664 1.176 0.1754 -0.0942 -0.1900 14114TIP3 H298917 0.791 8.670 1.027 0.3464 0.0694 -0.1507 14115TIP3 OH298918 4.772 7.149 12.940 0.3876 -0.5407 0.7216 14115TIP3 H198919 4.723 7.192 13.010 3.8466 4.4131 0.6010 14115TIP3 H298920 4.724 7.169 12.860 -1.0029 -2.0390 1.1248 14116TIP3 OH298921 2.123 11.057 9.785 -0.1878 -0.1849 -0.6578 14116TIP3 H198922 2.117 10.983 9.846 -0.4416 0.1360 -0.2903 14116TIP3 H298923 2.068 11.125 9.824 0.5169 0.4135 -0.6811 14117TIP3 OH298924 6.576 9.693 1.563 -0.1027 -0.0478 0.5739 14117TIP3 H198925 6.569 9.650 1.649 0.9915 1.1099 1.2809 14117TIP3 H298926 6.669 9.711 1.554 0.2214 -2.3976 -2.0404 14118TIP3 OH298927 1.071 1.846 10.021 0.0608 -0.3400 -0.2025 14118TIP3 H198928 1.090 1.848 9.928 -2.0491 -0.0440 -0.6798 14118TIP3 H298929 1.080 1.754 10.046 -0.4546 -0.5947 -0.9446 14119TIP3 OH298930 9.237 0.672 11.518 0.0175 0.6098 -0.6312 14119TIP3 H198931 9.254 0.766 11.525 0.7484 0.8486 -3.9282 14119TIP3 H298932 9.143 0.663 11.529 -0.1823 1.8694 -1.1912 14120TIP3 OH298933 3.549 3.101 1.093 0.0954 0.7135 0.0695 14120TIP3 H198934 3.461 3.082 1.061 0.5589 0.5422 -1.1699 14120TIP3 H298935 3.558 3.048 1.172 0.1650 -1.7367 -1.4712 14121TIP3 OH298936 7.766 6.943 2.765 -0.0589 -0.3836 -0.3115 14121TIP3 H198937 7.756 6.929 2.859 0.8473 1.3945 0.0759 14121TIP3 H298938 7.762 7.038 2.754 0.7492 -0.5108 -1.9606 14122TIP3 OH298939 0.687 0.454 1.961 0.0468 -0.3183 -0.2025 14122TIP3 H198940 0.639 0.510 1.899 0.2170 -0.6824 -0.6683 14122TIP3 H298941 0.713 0.514 2.031 -1.2147 -0.1372 0.1468 14123TIP3 OH298942 5.237 11.082 3.710 -0.4196 0.0952 0.2209 14123TIP3 H198943 5.204 11.068 3.621 0.9184 -1.0699 -0.1231 14123TIP3 H298944 5.211 11.003 3.758 -1.8499 1.0563 1.1379 14124TIP3 OH298945 5.632 8.283 0.677 -0.3266 0.9807 -0.1890 14124TIP3 H198946 5.615 8.376 0.662 -0.4026 0.9965 0.0033 14124TIP3 H298947 5.554 8.239 0.643 -0.9709 1.0805 1.1046 14125TIP3 OH298948 7.437 6.383 12.825 -0.0826 -0.7029 0.1919 14125TIP3 H198949 7.432 6.344 12.737 0.6167 -0.9170 0.2381 14125TIP3 H298950 7.528 6.368 12.853 -0.6965 -2.0912 1.6090 14126TIP3 OH298951 0.784 9.161 2.010 0.1790 0.8490 0.4297 14126TIP3 H198952 0.763 9.069 2.029 2.5218 0.1959 0.1883 14126TIP3 H298953 0.805 9.199 2.095 1.9817 0.3238 0.2791 14127TIP3 OH298954 1.219 1.669 0.507 0.4360 -0.0848 0.1356 14127TIP3 H198955 1.200 1.661 0.414 0.8494 0.3871 0.0057 14127TIP3 H298956 1.243 1.761 0.519 -1.0805 0.2324 0.9942 14128TIP3 OH298957 9.702 11.609 2.289 -0.1541 0.1441 0.2721 14128TIP3 H198958 9.700 11.659 2.208 -0.2387 -0.3869 -0.0573 14128TIP3 H298959 9.610 11.592 2.309 -0.2083 1.3450 1.1598 14129TIP3 OH298960 1.944 0.513 9.151 -0.4751 -0.4408 -0.2605 14129TIP3 H198961 1.863 0.463 9.157 -1.0430 0.5505 0.8830 14129TIP3 H298962 1.967 0.534 9.242 -0.0449 0.9771 -0.6572 14130TIP3 OH298963 6.090 5.107 1.073 0.1770 0.7138 0.8693 14130TIP3 H198964 6.090 5.067 0.986 -0.7989 0.5023 0.9619 14130TIP3 H298965 6.075 5.035 1.133 -1.4876 1.1626 1.0414 14131TIP3 OH298966 9.699 8.591 11.267 0.3764 0.8554 -0.1655 14131TIP3 H198967 9.719 8.674 11.310 0.7236 0.8402 -0.2995 14131TIP3 H298968 9.784 8.554 11.245 0.2827 -0.1436 1.0352 14132TIP3 OH298969 4.113 3.157 5.059 0.5830 0.9333 0.3515 14132TIP3 H198970 4.081 3.072 5.088 2.9456 -0.8111 -1.6254 14132TIP3 H298971 4.186 3.177 5.117 2.0158 -0.0135 -1.0430 14133TIP3 OH298972 10.896 8.999 11.644 0.2113 0.5473 -0.0001 14133TIP3 H198973 10.801 9.007 11.652 0.1923 -0.2312 0.6476 14133TIP3 H298974 10.923 9.077 11.595 -0.7017 1.0212 0.2404 14134TIP3 OH298975 0.751 3.296 0.064 0.1238 0.2647 0.5904 14134TIP3 H198976 0.754 3.200 0.066 1.3310 0.2926 2.8595 14134TIP3 H298977 0.691 3.319 0.135 -1.9387 1.2314 -1.3404 14135TIP3 OH298978 8.268 8.606 10.276 -0.0687 -0.2358 -0.7179 14135TIP3 H198979 8.194 8.581 10.331 -1.0234 -0.8765 -2.2388 14135TIP3 H298980 8.344 8.597 10.333 -0.8010 -2.7412 -0.0328 14136TIP3 OH298981 10.002 9.140 12.753 0.1837 -0.1353 0.0536 14136TIP3 H198982 10.046 9.130 12.837 2.1951 -0.8752 -1.0269 14136TIP3 H298983 10.037 9.221 12.717 -1.0627 0.4553 0.1298 14137TIP3 OH298984 10.495 8.837 4.334 -0.3118 -0.1143 -0.1414 14137TIP3 H198985 10.471 8.847 4.242 -1.1756 1.7310 0.2364 14137TIP3 H298986 10.589 8.822 4.333 -0.4002 -0.6605 -1.3422 14138TIP3 OH298987 11.626 1.005 11.025 -0.4090 -0.0304 -0.4221 14138TIP3 H198988 11.638 1.065 10.951 -1.9948 -0.3729 -1.0107 14138TIP3 H298989 11.690 1.034 11.090 -1.2520 2.5058 -0.5725 14139TIP3 OH298990 2.516 8.902 11.861 0.1321 0.0402 0.1226 14139TIP3 H198991 2.536 8.810 11.878 0.2988 0.0493 -0.0230 14139TIP3 H298992 2.554 8.919 11.774 2.2958 0.9024 1.1616 14140TIP3 OH298993 2.133 1.638 2.463 -0.2319 0.3595 0.4878 14140TIP3 H198994 2.112 1.728 2.439 -0.6435 -0.0080 -0.6015 14140TIP3 H298995 2.126 1.636 2.559 0.1977 1.5708 0.5533 14141TIP3 OH298996 3.791 10.977 4.353 -0.5970 0.0848 0.0193 14141TIP3 H198997 3.731 11.032 4.403 -0.8426 0.2468 -0.4525 14141TIP3 H298998 3.818 10.908 4.415 -3.9223 -2.0647 -0.6653 14142TIP3 OH298999 0.901 10.540 11.285 0.4085 0.0864 -0.8786 14142TIP3 H199000 0.977 10.489 11.257 0.3254 -0.8165 0.4537 14142TIP3 H299001 0.939 10.622 11.319 0.8172 -0.3788 -0.1696 14143TIP3 OH299002 2.876 6.234 9.393 0.1442 -0.2679 -0.3594 14143TIP3 H199003 2.910 6.145 9.398 -0.0938 -0.2935 3.1956 14143TIP3 H299004 2.953 6.290 9.407 -0.0174 0.0228 -0.6199 14144TIP3 OH299005 3.398 4.998 10.631 0.1681 -0.5309 0.2039 14144TIP3 H199006 3.404 5.052 10.552 -0.8815 -0.5041 0.1251 14144TIP3 H299007 3.395 4.908 10.599 -1.1698 -0.4828 0.1362 14145TIP3 OH299008 1.678 3.411 3.407 -0.7617 0.1213 0.7274 14145TIP3 H199009 1.633 3.495 3.405 -2.2472 -0.6609 0.1872 14145TIP3 H299010 1.766 3.433 3.437 -1.0490 1.8877 0.4232 14146TIP3 OH299011 9.867 2.454 10.813 0.2899 0.3417 0.0352 14146TIP3 H199012 9.874 2.371 10.861 1.7150 0.3673 -0.0849 14146TIP3 H299013 9.782 2.489 10.838 0.4780 -0.2437 1.5817 14147TIP3 OH299014 2.889 0.043 2.604 -0.1931 0.1961 0.0602 14147TIP3 H199015 2.846 0.095 2.672 1.9430 0.4984 1.2847 14147TIP3 H299016 2.979 0.076 2.603 0.3766 -1.2858 -1.4277 14148TIP3 OH299017 1.647 1.189 9.202 0.0748 -0.1802 0.7304 14148TIP3 H199018 1.734 1.151 9.189 -0.3097 -0.3433 -1.9293 14148TIP3 H299019 1.657 1.281 9.177 -0.6748 -0.4130 -0.5176 14149TIP3 OH299020 7.441 0.993 0.291 0.1859 -0.3587 -0.2784 14149TIP3 H199021 7.462 0.900 0.290 2.6383 0.1215 0.1578 14149TIP3 H299022 7.414 1.011 0.381 1.6111 -0.3073 0.1572 14150TIP3 OH299023 11.503 4.186 11.248 -0.4599 -0.5609 -0.4786 14150TIP3 H199024 11.533 4.185 11.339 0.4430 -2.5276 -0.7481 14150TIP3 H299025 11.494 4.279 11.227 -2.5703 -0.0300 2.1973 14151TIP3 OH299026 4.688 5.179 10.027 0.1444 -0.1563 0.1589 14151TIP3 H199027 4.696 5.094 10.069 1.4091 -0.7212 -1.1123 14151TIP3 H299028 4.776 5.196 9.991 -0.1878 1.4927 0.0289 14152TIP3 OH299029 11.787 1.620 2.816 -0.2434 -0.2364 -0.3207 14152TIP3 H199030 11.831 1.693 2.859 -0.6233 0.0739 -0.4552 14152TIP3 H299031 11.856 1.575 2.767 0.3541 -1.0173 1.1712 14153TIP3 OH299032 5.394 3.362 9.038 -0.1689 0.1641 -0.1926 14153TIP3 H199033 5.314 3.313 9.056 0.6200 -0.5108 1.6730 14153TIP3 H299034 5.392 3.435 9.101 1.4483 -0.8079 1.0668 14154TIP3 OH299035 0.473 3.462 0.749 -0.2153 0.9105 0.2788 14154TIP3 H199036 0.528 3.437 0.676 0.1840 -1.1027 1.2036 14154TIP3 H299037 0.526 3.524 0.799 0.6357 0.1532 0.3367 14155TIP3 OH299038 6.676 0.999 2.553 0.4486 0.1936 -0.1127 14155TIP3 H199039 6.768 0.986 2.530 0.1532 -0.1307 -1.1715 14155TIP3 H299040 6.670 0.970 2.644 1.5544 0.9921 0.2379 14156TIP3 OH299041 5.856 3.161 3.569 -0.0329 0.1953 -0.2471 14156TIP3 H199042 5.802 3.168 3.490 0.7685 -0.4947 -0.8658 14156TIP3 H299043 5.832 3.077 3.607 -0.2099 0.4007 0.1073 14157TIP3 OH299044 5.529 9.889 10.306 0.0399 -0.2309 0.1779 14157TIP3 H199045 5.555 9.832 10.233 -0.7915 -0.0968 -0.2426 14157TIP3 H299046 5.610 9.907 10.353 0.6084 -0.2901 -0.7470 14158TIP3 OH299047 4.103 0.936 12.365 0.5276 0.2047 -0.6072 14158TIP3 H199048 4.085 1.021 12.407 -0.6843 -0.5083 0.3778 14158TIP3 H299049 4.180 0.953 12.311 -0.1314 2.1339 -1.0387 14159TIP3 OH299050 11.853 10.206 9.699 -0.0359 -0.2540 -0.0290 14159TIP3 H199051 11.815 10.225 9.785 -0.2000 1.5619 -0.4712 14159TIP3 H299052 11.944 10.233 9.706 -0.9483 3.8898 -1.5445 14160TIP3 OH299053 6.922 2.231 12.329 -0.3530 0.3506 -0.2204 14160TIP3 H199054 6.945 2.248 12.238 0.0772 0.8645 -0.0258 14160TIP3 H299055 6.851 2.292 12.347 -0.7470 -0.0722 -0.3439 14161TIP3 OH299056 1.505 2.730 3.207 -0.3927 -0.7592 0.0024 14161TIP3 H199057 1.576 2.692 3.155 1.6460 1.0345 1.3119 14161TIP3 H299058 1.473 2.803 3.154 0.9608 0.4016 0.7129 14162TIP3 OH299059 9.740 11.029 3.337 0.2171 -0.0822 -0.2657 14162TIP3 H199060 9.661 11.065 3.377 -0.2528 -2.1692 0.7974 14162TIP3 H299061 9.792 10.996 3.410 -0.3090 -3.3141 -1.2115 14163TIP3 OH299062 7.900 3.217 10.935 0.4416 0.2708 0.5715 14163TIP3 H199063 7.819 3.223 10.884 0.3764 0.4547 0.6974 14163TIP3 H299064 7.944 3.300 10.920 0.1711 0.5443 1.2371 14164TIP3 OH299065 2.725 6.843 0.905 0.1835 -0.0148 -0.6938 14164TIP3 H199066 2.814 6.834 0.873 -0.0656 1.5188 -1.9190 14164TIP3 H299067 2.671 6.847 0.827 -0.9090 -0.2871 0.0196 14165TIP3 OH299068 9.693 3.614 1.126 0.3738 -0.3854 -0.2190 14165TIP3 H199069 9.628 3.554 1.090 -0.5064 0.8829 -0.8432 14165TIP3 H299070 9.699 3.590 1.218 -0.6296 -0.8404 -0.2542 14166TIP3 OH299071 6.253 2.500 0.639 0.2870 -0.3938 0.4299 14166TIP3 H199072 6.265 2.431 0.574 -0.9849 -0.0310 -0.2270 14166TIP3 H299073 6.285 2.580 0.597 -2.1334 0.1745 -0.5035 14167TIP3 OH299074 5.926 11.040 4.277 -0.1022 -0.1437 0.5878 14167TIP3 H199075 5.984 11.032 4.352 1.3682 -0.4494 -0.5301 14167TIP3 H299076 5.839 11.026 4.312 0.3686 1.4058 2.5204 14168TIP3 OH299077 1.506 5.830 2.760 0.0435 0.3637 -0.1285 14168TIP3 H199078 1.552 5.827 2.844 2.1636 -0.1556 -1.2206 14168TIP3 H299079 1.431 5.887 2.776 3.3359 5.0459 0.8072 14169TIP3 OH299080 4.301 11.751 9.957 0.1678 0.3617 0.1922 14169TIP3 H199081 4.304 11.740 9.862 1.6920 1.0584 0.1324 14169TIP3 H299082 4.238 11.685 9.986 -0.3015 0.1115 -1.2895 14170TIP3 OH299083 2.420 5.683 1.494 -0.9921 -0.1231 0.3518 14170TIP3 H199084 2.473 5.715 1.568 -0.3018 -0.8067 0.1642 14170TIP3 H299085 2.425 5.753 1.429 0.5795 -0.5948 -0.0929 14171TIP3 OH299086 4.776 1.617 12.809 -0.1321 0.0912 0.8495 14171TIP3 H199087 4.781 1.522 12.811 0.9490 0.0769 -0.8879 14171TIP3 H299088 4.749 1.641 12.898 -0.4704 -1.8167 1.3112 14172TIP3 OH299089 11.287 6.752 1.564 0.0805 0.5949 -0.4579 14172TIP3 H199090 11.273 6.846 1.556 -0.3896 0.5452 -0.2419 14172TIP3 H299091 11.251 6.715 1.483 0.0294 0.5753 -0.4261 14173TIP3 OH299092 10.583 3.658 2.365 -0.2476 -0.3091 -0.2532 14173TIP3 H199093 10.647 3.655 2.294 -0.1075 -1.6962 -0.0962 14173TIP3 H299094 10.632 3.695 2.439 0.3179 -1.1238 -0.2042 14174TIP3 OH299095 11.285 9.715 10.185 -0.0605 -0.6169 -0.1168 14174TIP3 H199096 11.246 9.790 10.141 2.4281 1.3263 0.6943 14174TIP3 H299097 11.259 9.726 10.277 1.3186 0.0446 0.2232 14175TIP3 OH299098 11.498 1.218 0.776 -0.2753 -0.5580 -0.0657 14175TIP3 H199099 11.404 1.234 0.770 0.1573 3.2577 0.8045 14175TIP3 H299100 11.530 1.225 0.686 -0.7802 -2.1579 -0.4043 14176TIP3 OH299101 7.722 0.123 9.648 -0.1701 0.4044 -0.2837 14176TIP3 H199102 7.740 0.183 9.576 0.6960 0.0796 -0.3563 14176TIP3 H299103 7.628 0.110 9.645 -0.2450 1.0026 -0.8716 14177TIP3 OH299104 10.453 10.131 0.304 0.3045 0.5179 -0.4709 14177TIP3 H199105 10.472 10.063 0.369 -2.1001 0.5645 0.3874 14177TIP3 H299106 10.510 10.111 0.230 0.1350 -2.0250 0.0147 14178TIP3 OH299107 1.876 1.578 8.623 0.1036 0.2035 0.3401 14178TIP3 H199108 1.912 1.664 8.602 0.9592 0.0479 1.1272 14178TIP3 H299109 1.929 1.517 8.571 -0.6465 0.1493 -0.3909 14179TIP3 OH299110 2.926 1.929 4.339 -0.2998 0.3681 0.2382 14179TIP3 H199111 2.913 1.868 4.266 0.0965 1.1129 -0.4743 14179TIP3 H299112 2.959 1.874 4.410 1.6622 -0.0283 -0.8852 14180TIP3 OH299113 11.248 9.131 9.544 0.6720 0.3170 0.0391 14180TIP3 H199114 11.204 9.146 9.460 0.0932 1.4638 0.5263 14180TIP3 H299115 11.288 9.044 9.535 -2.2653 -1.1319 -0.1852 14181TIP3 OH299116 0.062 4.629 1.364 0.4683 -0.4004 0.0278 14181TIP3 H199117 0.023 4.541 1.368 -2.1581 0.5517 -1.7289 14181TIP3 H299118 0.069 4.648 1.271 -1.0249 2.0096 0.3260 14182TIP3 OH299119 4.273 0.352 4.896 0.4125 -0.0515 0.1522 14182TIP3 H199120 4.318 0.268 4.883 -0.0792 0.0148 -2.6506 14182TIP3 H299121 4.188 0.329 4.931 0.4831 -0.6940 -0.0866 14183TIP3 OH299122 2.367 6.742 9.361 0.2258 1.1388 -0.1337 14183TIP3 H199123 2.390 6.649 9.370 -3.1912 0.1814 0.3950 14183TIP3 H299124 2.432 6.788 9.414 1.1877 -1.0989 0.7631 14184TIP3 OH299125 6.740 7.682 8.130 0.3723 0.1380 -0.6580 14184TIP3 H199126 6.756 7.773 8.157 -0.2277 1.0033 -2.9623 14184TIP3 H299127 6.810 7.663 8.067 -0.8353 -0.1252 -1.9794 14185TIP3 OH299128 10.319 11.260 10.538 0.5499 0.1355 -0.7327 14185TIP3 H199129 10.349 11.341 10.496 -0.4165 1.1395 0.4484 14185TIP3 H299130 10.269 11.215 10.470 -0.2671 1.3238 -0.9569 14186TIP3 OH299131 4.565 4.853 10.816 0.7460 0.2931 -0.7220 14186TIP3 H199132 4.601 4.799 10.887 0.9000 1.0076 -0.2541 14186TIP3 H299133 4.478 4.816 10.800 0.6403 0.2372 -0.0401 14187TIP3 OH299134 4.401 5.936 8.374 -0.2211 0.6310 -0.0868 14187TIP3 H199135 4.441 5.884 8.444 -0.2439 -0.5320 -0.9257 14187TIP3 H299136 4.475 5.969 8.323 -0.2127 1.3285 0.3578 14188TIP3 OH299137 2.570 10.240 12.541 -0.4270 0.3216 -0.5706 14188TIP3 H199138 2.652 10.288 12.532 -0.4798 0.5108 -0.0419 14188TIP3 H299139 2.501 10.303 12.520 -0.5691 0.8471 1.3254 14189TIP3 OH299140 10.598 8.957 12.549 0.1593 0.1683 0.5002 14189TIP3 H199141 10.529 8.921 12.606 -0.3254 -1.7058 -1.1616 14189TIP3 H299142 10.658 8.884 12.536 1.9593 1.4828 1.0778 14190TIP3 OH299143 5.892 3.232 8.729 0.1050 -0.4309 0.3737 14190TIP3 H199144 5.864 3.322 8.748 -0.2043 -0.4803 0.1708 14190TIP3 H299145 5.858 3.215 8.641 0.3966 -0.6532 0.3027 14191TIP3 OH299146 1.778 5.429 12.038 0.7820 -0.6511 -0.3156 14191TIP3 H199147 1.747 5.339 12.046 0.9297 -0.7939 -1.2525 14191TIP3 H299148 1.753 5.455 11.949 -0.3839 0.6673 0.3424 14192TIP3 OH299149 11.596 3.670 3.474 0.1960 0.2456 0.1264 14192TIP3 H199150 11.580 3.763 3.492 1.5287 0.9495 -1.9309 14192TIP3 H299151 11.659 3.643 3.540 -0.3255 0.7443 0.8461 14193TIP3 OH299152 5.081 11.337 8.929 0.7188 0.1829 0.5837 14193TIP3 H199153 5.092 11.286 8.849 -2.6075 0.1275 0.0066 14193TIP3 H299154 5.026 11.282 8.985 -1.7082 2.4084 0.5640 14194TIP3 OH299155 7.650 5.932 0.152 -0.0881 0.1930 0.4201 14194TIP3 H199156 7.614 5.956 0.066 -0.5092 0.3808 0.6488 14194TIP3 H299157 7.744 5.925 0.136 -0.1922 -0.0530 -0.1237 14195TIP3 OH299158 6.644 4.235 11.426 0.0115 -0.3278 0.2222 14195TIP3 H199159 6.578 4.168 11.444 -1.0468 0.4030 -0.8015 14195TIP3 H299160 6.605 4.317 11.453 0.1306 0.2218 -1.1558 14196TIP3 OH299161 2.187 4.917 12.016 0.1069 -0.5555 -0.5585 14196TIP3 H199162 2.161 4.873 11.935 -1.6021 -1.5250 0.4700 14196TIP3 H299163 2.106 4.954 12.050 0.9344 0.4837 0.3669 14197TIP3 OH299164 11.475 8.184 10.641 0.8490 -0.9913 -0.8649 14197TIP3 H199165 11.460 8.146 10.728 0.1517 -1.1552 -1.0566 14197TIP3 H299166 11.552 8.138 10.608 0.9328 -1.1466 -0.4656 14198TIP3 OH299167 4.379 8.130 12.747 0.1219 -0.5885 0.3253 14198TIP3 H199168 4.366 8.200 12.684 0.8353 -0.6939 0.0454 14198TIP3 H299169 4.397 8.174 12.830 -4.2828 -0.3386 1.4197 14199TIP3 OH299170 0.623 8.830 9.911 -0.0581 0.2580 -0.0416 14199TIP3 H199171 0.700 8.812 9.964 1.7956 -0.3262 -2.6938 14199TIP3 H299172 0.629 8.924 9.891 0.0474 0.1883 -0.3451 14200TIP3 OH299173 2.630 0.596 2.614 0.2475 -0.0428 0.0324 14200TIP3 H199174 2.707 0.541 2.602 0.8286 -0.1538 3.2701 14200TIP3 H299175 2.632 0.658 2.542 3.2436 -0.1845 -0.1032 14201TIP3 OH299176 2.920 11.353 9.880 0.5545 -0.2094 -0.4185 14201TIP3 H199177 2.904 11.275 9.827 -0.1182 0.3142 -1.0079 14201TIP3 H299178 2.833 11.393 9.892 0.6926 -0.2571 1.0087 14202TIP3 OH299179 0.416 8.132 9.198 -0.2650 -0.5007 0.1939 14202TIP3 H199180 0.389 8.176 9.117 -0.1535 0.2137 0.5410 14202TIP3 H299181 0.408 8.039 9.178 -0.9699 -0.3236 -0.3918 14203TIP3 OH299182 8.148 6.556 0.592 0.3572 0.1283 -0.1420 14203TIP3 H199183 8.055 6.540 0.577 0.3637 -2.3308 1.7636 14203TIP3 H299184 8.182 6.583 0.506 -2.0561 0.9594 -0.9020 14204TIP3 OH299185 0.614 4.794 3.314 0.3140 -0.5566 0.1478 14204TIP3 H199186 0.587 4.703 3.322 -1.3395 -0.1570 -0.4675 14204TIP3 H299187 0.536 4.845 3.338 0.9724 0.6883 -0.2445 14205TIP3 OH299188 10.181 2.643 3.700 -0.4606 -0.1786 -0.3254 14205TIP3 H199189 10.276 2.653 3.697 -0.6020 2.5122 0.9868 14205TIP3 H299190 10.148 2.703 3.633 -1.2710 -1.3679 -1.0379 14206TIP3 OH299191 1.820 3.727 3.028 -0.7770 -0.0418 0.0400 14206TIP3 H199192 1.874 3.799 3.063 0.3833 -1.1211 0.5421 14206TIP3 H299193 1.761 3.705 3.100 -2.5936 1.7216 -0.7976 14207TIP3 OH299194 10.696 9.574 3.109 0.1215 0.3845 0.4651 14207TIP3 H199195 10.634 9.518 3.061 -1.3894 -1.6920 4.4188 14207TIP3 H299196 10.780 9.557 3.066 -0.5283 -3.8314 0.3693 14208TIP3 OH299197 7.076 10.175 0.746 0.4732 0.5732 -0.1799 14208TIP3 H199198 7.168 10.176 0.723 0.4053 1.0044 -0.4338 14208TIP3 H299199 7.075 10.179 0.842 0.7518 -1.3389 -0.0585 14209TIP3 OH299200 6.324 6.989 1.814 0.2916 -0.7304 0.5854 14209TIP3 H199201 6.357 6.900 1.826 0.5075 -0.7378 -0.0353 14209TIP3 H299202 6.270 6.985 1.735 -1.4301 -0.7687 1.7102 14210TIP3 OH299203 11.620 7.523 1.092 0.0570 0.3986 0.0864 14210TIP3 H199204 11.704 7.492 1.060 0.9749 0.4391 2.3087 14210TIP3 H299205 11.623 7.618 1.081 0.0725 0.3458 -0.3565 14211TIP3 OH299206 0.069 3.781 0.403 -0.0788 -0.2196 -0.0104 14211TIP3 H199207 0.088 3.844 0.472 0.9717 -0.6685 0.1392 14211TIP3 H299208 0.045 3.701 0.450 1.4112 -0.7585 -0.1294 14212TIP3 OH299209 8.423 7.985 8.937 -0.1894 -0.6861 0.3862 14212TIP3 H199210 8.340 8.031 8.939 -0.5804 -1.3610 -0.0286 14212TIP3 H299211 8.489 8.054 8.945 -0.6961 0.1180 -1.8252 14213TIP3 OH299212 2.168 4.302 11.434 0.5941 -0.1072 0.3545 14213TIP3 H199213 2.120 4.383 11.447 0.3435 -0.2863 0.5521 14213TIP3 H299214 2.228 4.321 11.362 -0.3142 -0.1019 -0.4388 14214TIP3 OH299215 11.350 5.898 4.256 -0.2586 -0.2176 0.4981 14214TIP3 H199216 11.358 5.837 4.330 -0.3564 -0.7781 0.0515 14214TIP3 H299217 11.290 5.965 4.287 1.5974 0.9272 1.8404 14215TIP3 OH299218 1.755 0.313 8.824 -0.2558 -0.2274 -0.1553 14215TIP3 H199219 1.737 0.220 8.809 0.4242 -0.4475 0.3482 14215TIP3 H299220 1.685 0.341 8.883 -0.1215 -0.5786 0.1806 14216TIP3 OH299221 10.407 10.765 2.631 0.1817 0.7052 -0.1838 14216TIP3 H199222 10.495 10.800 2.625 0.5184 0.0668 0.7514 14216TIP3 H299223 10.353 10.825 2.579 1.3087 0.5389 -1.6150 14217TIP3 OH299224 11.095 8.074 1.419 0.0939 -0.0417 -0.2461 14217TIP3 H199225 11.032 8.118 1.361 1.5932 -1.0361 -2.7728 14217TIP3 H299226 11.173 8.128 1.415 0.4978 -0.5900 0.1707 14218TIP3 OH299227 6.347 6.821 11.544 1.0361 0.0070 0.1653 14218TIP3 H199228 6.307 6.905 11.523 3.1272 2.0462 3.4652 14218TIP3 H299229 6.284 6.777 11.601 0.5132 -0.1093 -0.4854 14219TIP3 OH299230 0.306 3.358 12.952 0.2656 -0.2035 0.2987 14219TIP3 H199231 0.338 3.292 12.891 3.4141 -0.6002 2.1561 14219TIP3 H299232 0.210 3.350 12.949 0.4376 -2.5439 -1.9370 14220TIP3 OH299233 2.572 2.448 0.318 -0.0244 -0.6447 -0.1023 14220TIP3 H199234 2.532 2.418 0.399 0.5134 0.6167 0.6595 14220TIP3 H299235 2.650 2.394 0.308 -0.4269 -1.2314 -0.1264 14221TIP3 OH299236 7.372 1.082 0.525 -0.5486 -0.3212 0.3560 14221TIP3 H199237 7.279 1.070 0.547 -1.0001 1.8952 -0.1054 14221TIP3 H299238 7.411 1.118 0.605 0.1958 -2.2490 0.9058 14222TIP3 OH299239 6.313 6.441 12.372 -0.3103 -0.0538 1.1024 14222TIP3 H199240 6.380 6.454 12.305 -0.7603 -2.3597 0.0745 14222TIP3 H299241 6.235 6.484 12.336 -0.7205 -1.8080 -0.2614 14223TIP3 OH299242 10.794 9.925 11.216 0.3981 -0.2189 -0.2696 14223TIP3 H199243 10.884 9.944 11.242 0.3011 0.0349 -0.1114 14223TIP3 H299244 10.800 9.844 11.166 0.6811 -0.3442 -0.0367 14224TIP3 OH299245 4.780 2.583 12.779 0.2247 -0.1221 -0.5418 14224TIP3 H199246 4.718 2.563 12.849 2.2052 0.1696 1.4178 14224TIP3 H299247 4.726 2.601 12.702 -2.0681 -0.0702 1.0094 14225TIP3 OH299248 2.705 10.771 12.330 -0.0739 -0.2697 0.0848 14225TIP3 H199249 2.648 10.833 12.285 -0.3483 -0.8945 -0.4365 14225TIP3 H299250 2.678 10.686 12.298 0.1032 -0.6925 1.0160 14226TIP3 OH299251 6.598 10.934 0.088 -0.6489 -0.5071 -0.4942 14226TIP3 H199252 6.689 10.955 0.106 -0.7533 -0.2344 -0.2702 14226TIP3 H299253 6.593 10.923 -0.007 -0.5884 0.4900 -0.6209 14227TIP3 OH299254 9.712 6.662 0.930 -0.4997 0.0514 -0.1413 14227TIP3 H199255 9.674 6.742 0.966 1.0555 0.5619 0.4767 14227TIP3 H299256 9.681 6.592 0.986 -0.2051 0.5096 0.6074 14228TIP3 OH299257 5.863 9.915 12.583 0.7376 -0.1647 -0.0582 14228TIP3 H199258 5.943 9.952 12.547 0.8425 1.2506 1.5220 14228TIP3 H299259 5.806 9.990 12.598 0.2188 -0.8278 1.5023 14229TIP3 OH299260 10.303 10.122 7.812 -0.1043 -0.3151 0.7090 14229TIP3 H199261 10.326 10.037 7.776 0.1424 0.7130 -1.8080 14229TIP3 H299262 10.383 10.174 7.804 -0.9143 0.8609 -0.2448 14230TIP3 OH299263 7.650 5.105 3.047 -0.4864 -0.1779 -0.2201 14230TIP3 H199264 7.612 5.193 3.048 -1.0346 -0.4129 0.4370 14230TIP3 H299265 7.599 5.056 3.112 1.8403 -0.1376 1.7833 14231TIP3 OH299266 9.359 1.119 8.309 0.7810 -0.1873 -0.4486 14231TIP3 H199267 9.289 1.121 8.243 1.9677 -2.0411 -1.8588 14231TIP3 H299268 9.368 1.210 8.337 -0.3556 0.5195 -2.2232 14232TIP3 OH299269 8.592 9.123 12.266 -0.2145 0.2252 0.5308 14232TIP3 H199270 8.636 9.203 12.238 -0.4575 0.3234 0.4266 14232TIP3 H299271 8.628 9.104 12.353 3.0678 -1.9063 -1.0605 14233TIP3 OH299272 2.428 0.049 10.511 -0.0495 -0.1906 0.4047 14233TIP3 H199273 2.518 0.019 10.500 -0.3244 -1.1016 0.5711 14233TIP3 H299274 2.406 0.030 10.602 -0.4981 -0.2301 0.2935 14234TIP3 OH299275 4.571 3.938 8.901 -0.0004 0.0781 0.2456 14234TIP3 H199276 4.479 3.912 8.904 0.5964 -2.1839 1.7007 14234TIP3 H299277 4.582 3.996 8.976 -0.5915 1.8621 -0.9992 14235TIP3 OH299278 0.171 6.271 12.697 0.1628 0.0880 -0.1764 14235TIP3 H199279 0.096 6.307 12.744 -1.7084 -0.2030 -2.7581 14235TIP3 H299280 0.223 6.347 12.672 -0.7828 0.5520 -0.7664 14236TIP3 OH299281 5.689 4.453 3.329 0.5395 -0.0048 -0.9055 14236TIP3 H199282 5.603 4.490 3.312 -0.2583 -1.7389 -0.8699 14236TIP3 H299283 5.716 4.491 3.412 1.0859 2.6855 -2.2266 14237TIP3 OH299284 5.750 2.977 1.040 -0.0381 0.5462 -0.7063 14237TIP3 H199285 5.693 2.967 1.117 0.5036 2.2043 -0.0400 14237TIP3 H299286 5.757 2.889 1.004 -3.2301 0.2929 -0.9939 14238TIP3 OH299287 2.798 8.984 10.902 0.7220 -0.1426 -0.0247 14238TIP3 H199288 2.803 8.889 10.901 -0.0089 -0.1842 -0.1373 14238TIP3 H299289 2.776 9.008 10.812 0.3068 0.0898 0.1364 14239TIP3 OH299290 2.986 4.530 11.700 -0.1947 0.2848 1.1728 14239TIP3 H199291 3.052 4.565 11.641 0.5339 -0.6600 1.4140 14239TIP3 H299292 2.925 4.483 11.643 0.5715 -0.7270 1.1735 14240TIP3 OH299293 2.224 9.031 9.619 0.0065 0.7642 0.2705 14240TIP3 H199294 2.188 9.118 9.639 -0.4875 0.4020 0.9990 14240TIP3 H299295 2.180 9.004 9.539 -0.9394 0.5641 0.8506 14241TIP3 OH299296 9.471 3.791 11.665 -0.2070 -0.3752 -0.3145 14241TIP3 H199297 9.419 3.864 11.631 -1.2074 -1.0157 -0.1971 14241TIP3 H299298 9.515 3.826 11.742 1.4620 0.8721 -1.7786 14242TIP3 OH299299 5.692 0.549 3.947 -0.1793 0.5824 -0.5229 14242TIP3 H199300 5.685 0.455 3.932 -0.4169 0.4583 0.3357 14242TIP3 H299301 5.683 0.588 3.860 0.3236 -0.2029 -0.9385 14243TIP3 OH299302 11.037 5.018 11.498 0.4241 -0.5291 0.1353 14243TIP3 H199303 11.046 5.079 11.424 0.0163 -1.3250 -0.5796 14243TIP3 H299304 10.953 5.041 11.537 0.0133 -0.9721 -0.4640 14244TIP3 OH299305 7.001 4.095 0.675 0.0851 0.3817 0.3850 14244TIP3 H199306 6.983 4.120 0.584 -0.8217 -1.6045 -0.0368 14244TIP3 H299307 7.089 4.058 0.672 -0.3725 -0.7140 0.0636 14245TIP3 OH299308 1.722 10.539 4.504 0.1914 0.2138 -0.3979 14245TIP3 H199309 1.663 10.574 4.437 -1.8343 -1.6434 0.2595 14245TIP3 H299310 1.781 10.481 4.455 -2.1271 -2.1994 -0.6036 14246TIP3 OH299311 8.532 0.082 11.700 -0.2683 -0.2833 0.4549 14246TIP3 H199312 8.562 0.139 11.629 0.6211 1.7078 2.2713 14246TIP3 H299313 8.439 0.071 11.685 0.2843 -1.9395 -2.2836 14247TIP3 OH299314 1.804 1.840 9.219 0.8191 0.0086 -0.3763 14247TIP3 H199315 1.832 1.880 9.136 1.6570 1.4094 0.5483 14247TIP3 H299316 1.867 1.871 9.283 -0.5552 -0.0102 1.0417 14248TIP3 OH299317 11.740 7.740 3.551 0.6371 -0.3948 0.3614 14248TIP3 H199318 11.688 7.790 3.613 0.0640 -0.6074 0.0559 14248TIP3 H299319 11.752 7.798 3.476 0.9987 -0.2800 0.5041 14249TIP3 OH299320 3.003 5.742 9.013 0.1279 -0.4776 0.4407 14249TIP3 H199321 2.962 5.801 9.076 -0.7964 -0.8194 0.1763 14249TIP3 H299322 2.931 5.713 8.957 0.8948 -0.3018 -0.6770 14250TIP3 OH299323 8.740 8.917 10.076 0.1125 -0.0457 -0.1835 14250TIP3 H199324 8.734 8.860 10.152 0.3510 1.0081 0.6489 14250TIP3 H299325 8.655 8.961 10.072 -0.2778 -0.8473 -1.1580 14251TIP3 OH299326 6.332 11.009 12.435 -0.4288 0.9074 0.2356 14251TIP3 H199327 6.300 11.035 12.522 -0.9660 2.5120 -0.3962 14251TIP3 H299328 6.318 11.087 12.381 -0.0528 -0.0531 -1.2855 14252TIP3 OH299329 8.088 9.114 9.600 -0.2360 0.3591 -0.4710 14252TIP3 H199330 8.129 9.194 9.568 -0.7162 0.9086 0.2495 14252TIP3 H299331 8.137 9.092 9.679 -1.0906 0.8452 0.2177 14253TIP3 OH299332 7.586 1.139 9.704 -0.2163 -0.2939 0.5293 14253TIP3 H199333 7.634 1.155 9.623 -2.1317 -0.9558 -0.8195 14253TIP3 H299334 7.573 1.044 9.706 0.2083 -0.3371 1.8631 14254TIP3 OH299335 4.923 3.008 11.417 -0.0238 0.2630 0.0577 14254TIP3 H199336 4.911 3.092 11.460 1.9684 0.6042 0.0598 14254TIP3 H299337 4.909 3.027 11.324 2.0665 1.0509 -0.1582 14255TIP3 OH299338 2.023 9.598 3.666 -0.7638 0.5044 -0.2170 14255TIP3 H199339 2.069 9.668 3.711 2.7503 -2.1579 0.7567 14255TIP3 H299340 2.062 9.596 3.579 1.1289 -1.7426 0.5938 14256TIP3 OH299341 2.135 10.040 9.429 0.0384 0.3203 0.0703 14256TIP3 H199342 2.208 9.980 9.444 0.4166 0.5116 -0.9057 14256TIP3 H299343 2.175 10.114 9.382 -1.0795 -0.3728 -2.1058 14257TIP3 OH299344 3.218 9.985 10.214 0.0304 0.0147 0.0685 14257TIP3 H199345 3.195 9.936 10.135 -1.6008 -1.7966 1.5443 14257TIP3 H299346 3.150 10.052 10.221 0.7829 0.8591 -0.5986 14258TIP3 OH299347 1.900 8.477 12.553 -0.0646 0.5412 -0.3050 14258TIP3 H199348 1.921 8.483 12.460 1.0060 -1.1735 -0.2291 14258TIP3 H299349 1.809 8.448 12.556 -0.3898 1.4718 -0.7814 14259TIP3 OH299350 3.639 5.678 1.425 0.3288 -0.3723 -0.4107 14259TIP3 H199351 3.636 5.607 1.489 0.1730 1.6782 1.9905 14259TIP3 H299352 3.547 5.701 1.411 0.4130 -0.1740 -0.6446 14260TIP3 OH299353 10.647 11.519 9.371 0.0111 -0.1298 -0.7216 14260TIP3 H199354 10.597 11.449 9.330 0.3462 -1.0257 0.3420 14260TIP3 H299355 10.724 11.475 9.407 1.1466 1.0740 -1.5673 14261TIP3 OH299356 11.488 4.369 8.409 -0.3500 0.5530 0.3223 14261TIP3 H199357 11.403 4.334 8.381 0.1543 -1.7654 1.3901 14261TIP3 H299358 11.478 4.464 8.407 -3.5603 0.3735 2.0729 14262TIP3 OH299359 9.937 3.894 9.970 0.2957 -0.7030 0.2799 14262TIP3 H199360 10.007 3.843 10.012 -1.0678 -0.5815 2.9193 14262TIP3 H299361 9.871 3.905 10.039 -1.8842 0.0539 -1.8006 14263TIP3 OH299362 11.544 2.763 8.523 -0.3650 -0.2408 -0.4823 14263TIP3 H199363 11.544 2.671 8.550 -0.9510 0.3204 1.6144 14263TIP3 H299364 11.452 2.785 8.509 -0.5366 0.7178 1.7825 14264TIP3 OH299365 3.315 8.598 9.430 -0.0963 0.0245 -0.5816 14264TIP3 H199366 3.403 8.559 9.438 -0.5350 -0.6825 1.5723 14264TIP3 H299367 3.331 8.692 9.437 0.4176 -0.1570 1.8482 14265TIP3 OH299368 9.614 8.677 3.310 -0.5712 -0.2021 -0.4225 14265TIP3 H199369 9.680 8.643 3.371 0.2611 1.2924 -0.4618 14265TIP3 H299370 9.661 8.690 3.228 0.2335 4.5363 0.5263 14266TIP3 OH299371 5.617 2.056 4.349 0.0992 0.0659 -0.2363 14266TIP3 H199372 5.602 2.108 4.427 0.6604 -0.8761 0.5121 14266TIP3 H299373 5.591 1.967 4.373 0.9375 -0.3773 -0.8893 14267TIP3 OH299374 6.325 6.272 10.355 0.8774 -0.3091 0.3417 14267TIP3 H199375 6.248 6.327 10.339 1.0998 0.7524 2.5120 14267TIP3 H299376 6.360 6.253 10.268 -0.6117 0.9626 -0.5857 14268TIP3 OH299377 5.896 9.828 0.633 0.1776 -0.1550 -0.1991 14268TIP3 H199378 5.963 9.793 0.575 -0.6083 -0.2039 -1.1075 14268TIP3 H299379 5.813 9.798 0.594 -0.3495 -2.5078 2.4114 14269TIP3 OH299380 4.640 0.841 11.490 0.1837 0.1607 -0.0431 14269TIP3 H199381 4.709 0.885 11.541 -0.5239 -0.1034 1.1807 14269TIP3 H299382 4.676 0.755 11.469 0.3334 0.1270 0.3515 14270TIP3 OH299383 1.658 10.487 2.574 -0.2471 -0.2597 0.0888 14270TIP3 H199384 1.717 10.495 2.648 -1.9083 -1.0050 1.5532 14270TIP3 H299385 1.589 10.427 2.604 -0.6519 -1.0897 -2.2642 14271TIP3 OH299386 8.520 6.147 0.261 0.5029 -0.0157 -0.4828 14271TIP3 H199387 8.545 6.091 0.335 0.7809 1.2119 0.3898 14271TIP3 H299388 8.426 6.131 0.251 0.2281 0.5855 0.8609 14272TIP3 OH299389 6.685 3.985 8.384 0.7240 -0.1078 0.0966 14272TIP3 H199390 6.771 4.022 8.405 0.4448 1.0853 -0.7349 14272TIP3 H299391 6.625 4.029 8.445 0.5381 0.0270 -0.1789 14273TIP3 OH299392 4.565 8.056 0.228 0.7057 -0.5656 0.4529 14273TIP3 H199393 4.518 8.004 0.294 -1.4759 0.6498 -0.0429 14273TIP3 H299394 4.496 8.102 0.181 2.4096 0.8239 -0.7996 14274TIP3 OH299395 7.199 0.642 4.635 0.1176 -0.2570 0.1084 14274TIP3 H199396 7.246 0.571 4.592 1.5653 -1.4337 3.3149 14274TIP3 H299397 7.110 0.609 4.645 -0.6201 0.5569 -2.8812 14275TIP3 OH299398 11.173 6.052 10.072 -0.8329 0.7939 -0.3410 14275TIP3 H199399 11.113 6.097 10.130 -0.4835 0.7425 0.0645 14275TIP3 H299400 11.232 6.004 10.131 0.0213 1.3765 -0.7104 14276TIP3 OH299401 9.799 0.619 2.624 0.1019 0.2046 0.0502 14276TIP3 H199402 9.880 0.664 2.598 0.8060 -2.2758 -2.4917 14276TIP3 H299403 9.729 0.675 2.591 0.9354 0.0154 -2.2434 14277TIP3 OH299404 9.589 10.157 1.314 0.3192 0.3403 0.1342 14277TIP3 H199405 9.522 10.093 1.339 0.2229 0.5455 0.4041 14277TIP3 H299406 9.588 10.157 1.218 0.5171 -0.2715 0.1257 14278TIP3 OH299407 6.206 3.385 11.607 -0.3158 0.1425 -0.0613 14278TIP3 H199408 6.159 3.360 11.686 0.2351 -0.8179 -0.0268 14278TIP3 H299409 6.156 3.346 11.535 -2.2009 2.9814 -0.4660 14279TIP3 OH299410 8.143 4.607 0.636 0.0307 -0.0035 -0.6403 14279TIP3 H199411 8.234 4.587 0.612 0.1467 -0.9077 0.4409 14279TIP3 H299412 8.097 4.524 0.626 -0.1040 -0.2157 1.2474 14280TIP3 OH299413 1.256 9.769 10.941 0.0368 0.1177 -0.0401 14280TIP3 H199414 1.258 9.846 10.885 0.2705 -0.3995 -0.7564 14280TIP3 H299415 1.330 9.716 10.912 -0.1973 -0.4372 0.3545 14281TIP3 OH299416 10.184 10.305 2.152 -0.2685 -0.2838 0.4236 14281TIP3 H199417 10.237 10.236 2.191 0.2736 0.0330 0.2612 14281TIP3 H299418 10.117 10.259 2.101 -1.7997 -0.7502 2.6913 14282TIP3 OH299419 7.048 9.004 0.454 -0.2787 0.4858 0.3606 14282TIP3 H199420 7.017 8.967 0.371 0.7941 -1.0129 0.5848 14282TIP3 H299421 7.015 8.943 0.520 -0.1943 1.0668 0.9434 14283TIP3 OH299422 3.470 3.932 3.226 -0.3919 0.1519 -0.2476 14283TIP3 H199423 3.550 3.983 3.213 0.1711 -0.0695 1.9213 14283TIP3 H299424 3.443 3.906 3.138 2.1342 -0.0805 -1.0312 14284TIP3 OH299425 7.331 10.222 2.088 0.2379 0.2426 0.0328 14284TIP3 H199426 7.351 10.169 2.165 -1.1912 0.3561 0.5035 14284TIP3 H299427 7.268 10.171 2.039 0.2980 0.6681 -0.5000 14285TIP3 OH299428 10.222 9.659 11.362 -0.5963 0.0601 -0.1426 14285TIP3 H199429 10.219 9.575 11.316 -2.9733 0.1663 -0.2649 14285TIP3 H299430 10.159 9.651 11.433 1.3765 0.7029 1.8088 14286TIP3 OH299431 7.521 7.519 12.666 0.2640 0.9683 0.1843 14286TIP3 H199432 7.573 7.593 12.697 -0.0083 1.4142 -0.3894 14286TIP3 H299433 7.430 7.549 12.676 0.0065 -0.5260 3.0026 14287TIP3 OH299434 6.886 11.710 2.191 -0.1583 -0.1647 -0.0337 14287TIP3 H199435 6.911 11.618 2.203 1.2784 0.1487 -0.4845 14287TIP3 H299436 6.853 11.714 2.101 1.6618 0.1232 -0.7309 14288TIP3 OH299437 10.634 3.515 2.811 -0.1591 0.1095 -0.0758 14288TIP3 H199438 10.556 3.570 2.812 -1.1750 -1.1853 -1.7735 14288TIP3 H299439 10.704 3.573 2.781 -0.1094 1.6175 2.6666 14289TIP3 OH299440 2.041 0.412 11.851 -0.0219 0.4445 -0.0520 14289TIP3 H199441 1.998 0.373 11.775 0.1011 0.8270 -0.3205 14289TIP3 H299442 2.125 0.443 11.819 0.7872 -0.9269 0.6327 14290TIP3 OH299443 1.209 6.099 2.537 -0.1148 -0.0585 -0.1036 14290TIP3 H199444 1.197 6.056 2.622 -1.0751 0.7491 0.1938 14290TIP3 H299445 1.248 6.031 2.482 -3.0442 -1.8948 -0.1237 14291TIP3 OH299446 3.385 10.779 3.878 0.3384 0.3708 -0.9040 14291TIP3 H199447 3.373 10.874 3.881 1.7728 0.5539 -0.2972 14291TIP3 H299448 3.467 10.766 3.830 -0.0361 -0.5938 -1.3152 14292TIP3 OH299449 10.011 2.142 3.446 0.4445 -0.1678 0.3170 14292TIP3 H199450 10.001 2.072 3.511 -1.4251 -0.6383 -0.4032 14292TIP3 H299451 9.994 2.098 3.362 -1.2789 1.2204 -0.1120 14293TIP3 OH299452 4.830 2.842 0.452 0.0904 -0.4720 -0.1084 14293TIP3 H199453 4.755 2.884 0.494 1.8333 1.5768 1.2027 14293TIP3 H299454 4.844 2.763 0.503 -1.1950 -0.9249 -0.4242 14294TIP3 OH299455 1.646 5.516 2.880 -0.2541 0.1232 0.7178 14294TIP3 H199456 1.657 5.424 2.860 0.6524 0.7257 -1.8716 14294TIP3 H299457 1.611 5.555 2.800 0.8388 2.2855 1.1955 14295TIP3 OH299458 7.565 6.561 9.518 -0.2862 -0.5625 0.0817 14295TIP3 H199459 7.611 6.569 9.602 1.0054 -0.7762 -0.5844 14295TIP3 H299460 7.551 6.467 9.506 1.4354 -0.7374 -0.8989 14296TIP3 OH299461 8.455 1.424 10.311 -0.2504 0.3040 0.4388 14296TIP3 H199462 8.439 1.344 10.261 -1.2339 0.7523 -0.0001 14296TIP3 H299463 8.520 1.399 10.376 0.7784 -0.3994 -0.8031 14297TIP3 OH299464 9.819 10.760 8.495 0.0669 -0.3972 -0.2906 14297TIP3 H199465 9.845 10.835 8.549 -1.9995 1.0798 -1.2048 14297TIP3 H299466 9.862 10.775 8.411 -0.1367 -0.3804 -0.3919 14298TIP3 OH299467 3.196 10.879 11.296 0.0741 0.2722 -0.1963 14298TIP3 H199468 3.246 10.873 11.215 2.6349 -1.8260 1.3857 14298TIP3 H299469 3.140 10.801 11.296 1.1442 -0.5283 0.6367 14299TIP3 OH299470 5.383 4.729 3.177 0.1872 0.5771 -0.0861 14299TIP3 H199471 5.351 4.687 3.257 -0.8925 -0.3425 -0.9755 14299TIP3 H299472 5.400 4.820 3.204 -2.3416 0.9129 0.6861 14300TIP3 OH299473 0.603 4.122 0.687 0.3714 0.4529 0.5294 14300TIP3 H199474 0.567 4.036 0.708 0.6758 0.8174 2.8043 14300TIP3 H299475 0.554 4.150 0.609 -0.7091 -1.1635 0.5707 14301TIP3 OH299476 5.802 8.146 12.322 -0.0146 -0.1181 -0.1935 14301TIP3 H199477 5.862 8.074 12.303 -1.4841 -1.5192 0.2142 14301TIP3 H299478 5.773 8.177 12.237 -0.2680 -0.8029 -0.3605 14302TIP3 OH299479 2.822 11.086 10.980 0.0526 -0.1893 0.1042 14302TIP3 H199480 2.797 11.054 10.893 -2.3690 0.8984 0.3320 14302TIP3 H299481 2.855 11.175 10.964 0.6000 -0.3667 0.2081 14303TIP3 OH299482 3.647 0.036 1.189 -0.2801 0.4002 0.0665 14303TIP3 H199483 3.574 0.049 1.250 -0.5823 -0.5091 -0.0811 14303TIP3 H299484 3.712 -0.013 1.239 -0.5429 -0.3757 -0.3401 14304TIP3 OH299485 4.966 3.543 12.183 0.2967 0.1306 0.2545 14304TIP3 H199486 4.923 3.458 12.174 2.5926 -1.1931 0.9547 14304TIP3 H299487 4.998 3.544 12.273 0.1777 1.8418 0.3068 14305TIP3 OH299488 1.242 2.849 9.143 -0.3997 0.1013 -0.3005 14305TIP3 H199489 1.334 2.849 9.167 -0.0854 1.9237 -1.3159 14305TIP3 H299490 1.218 2.941 9.140 -2.4090 -0.3493 0.4330 14306TIP3 OH299491 0.411 11.282 10.753 -0.1091 -0.3250 0.1173 14306TIP3 H199492 0.489 11.227 10.764 0.5985 0.8411 1.2408 14306TIP3 H299493 0.434 11.342 10.682 0.3107 0.4711 0.9088 14307TIP3 OH299494 7.089 0.594 1.824 0.2319 -0.0436 0.0106 14307TIP3 H199495 7.054 0.673 1.866 0.0079 0.2358 -0.6863 14307TIP3 H299496 7.017 0.532 1.826 -0.0393 0.2412 -0.6607 14308TIP3 OH299497 6.085 1.344 4.147 -0.1103 -0.0532 -0.1275 14308TIP3 H199498 6.118 1.255 4.142 1.3829 0.4419 0.4234 14308TIP3 H299499 6.044 1.351 4.233 -0.5201 -0.2765 -0.2969 14309TIP3 OH299500 11.024 2.670 0.935 0.2446 0.1319 0.3049 14309TIP3 H199501 10.997 2.594 0.884 1.5297 -0.4086 0.3972 14309TIP3 H299502 10.965 2.671 1.010 -0.2542 -0.3367 -0.0725 14310TIP3 OH299503 9.166 1.566 8.664 -0.1534 0.7120 0.3786 14310TIP3 H199504 9.103 1.614 8.718 0.4804 1.1746 0.7313 14310TIP3 H299505 9.229 1.633 8.637 1.4785 -0.1227 1.9273 14311TIP3 OH299506 9.514 0.064 10.299 0.7164 0.2604 -0.2721 14311TIP3 H199507 9.505 0.092 10.390 -1.6541 -0.1920 -0.3074 14311TIP3 H299508 9.492 -0.029 10.300 -0.4966 0.5037 -1.4541 14312TIP3 OH299509 8.391 10.736 11.176 -0.1256 0.7141 0.3604 14312TIP3 H199510 8.295 10.735 11.165 -0.4526 -1.4173 2.6483 14312TIP3 H299511 8.421 10.659 11.127 0.4518 1.3268 -0.2740 14313TIP3 OH299512 4.011 9.616 4.166 0.6205 -0.0204 0.1656 14313TIP3 H199513 3.949 9.547 4.142 1.5195 -0.6836 -0.2922 14313TIP3 H299514 4.004 9.622 4.261 -0.4935 0.2522 0.0747 14314TIP3 OH299515 2.823 7.606 10.243 0.2147 1.0174 0.2187 14314TIP3 H199516 2.840 7.615 10.150 -0.8472 1.6257 0.0684 14314TIP3 H299517 2.761 7.675 10.263 -1.0492 -0.2806 0.9735 14315TIP3 OH299518 8.320 5.447 9.078 0.1375 0.4509 -0.0444 14315TIP3 H199519 8.277 5.410 9.000 -1.9261 1.5175 0.5014 14315TIP3 H299520 8.273 5.407 9.152 2.4483 -1.0149 0.7547 14316TIP3 OH299521 1.978 2.402 4.808 0.5634 0.6803 0.0675 14316TIP3 H199522 1.948 2.454 4.883 0.1629 0.3372 0.1496 14316TIP3 H299523 2.030 2.332 4.846 2.1280 1.6893 -0.1219 14317TIP3 OH299524 1.610 0.902 2.363 -0.3063 -0.3060 -0.0555 14317TIP3 H199525 1.574 0.827 2.411 -1.0146 0.8377 1.2787 14317TIP3 H299526 1.550 0.974 2.383 1.8609 1.3254 1.0072 14318TIP3 OH299527 0.764 8.662 3.000 -0.0458 -0.1491 0.7012 14318TIP3 H199528 0.779 8.747 2.958 0.1091 -0.2746 0.4973 14318TIP3 H299529 0.768 8.680 3.093 2.3934 -0.3271 0.6947 14319TIP3 OH299530 1.524 0.092 10.350 0.5911 -0.3259 0.1178 14319TIP3 H199531 1.513 0.117 10.441 -0.5911 3.2319 -0.8519 14319TIP3 H299532 1.609 0.128 10.325 0.0944 0.3547 -0.6364 14320TIP3 OH299533 7.883 5.261 2.929 -0.3232 -0.0064 0.0453 14320TIP3 H199534 7.859 5.345 2.969 -0.8756 0.5375 -1.3599 14320TIP3 H299535 7.800 5.221 2.907 -0.0400 -0.0282 -1.0488 14321TIP3 OH299536 8.631 10.640 4.060 0.0603 0.5238 -0.3700 14321TIP3 H199537 8.709 10.693 4.042 -0.0858 1.4155 1.3842 14321TIP3 H299538 8.568 10.702 4.097 -0.2846 -0.7537 1.3328 14322TIP3 OH299539 4.102 2.095 3.372 0.1609 -0.0959 -0.0141 14322TIP3 H199540 4.144 2.153 3.309 0.9671 -0.0431 0.5534 14322TIP3 H299541 4.014 2.131 3.383 0.0009 -0.1138 -1.1070 14323TIP3 OH299542 11.678 6.846 11.734 0.0297 -0.4772 -0.2232 14323TIP3 H199543 11.714 6.789 11.802 0.6291 1.0150 0.7678 14323TIP3 H299544 11.754 6.883 11.690 -0.1749 2.1337 1.3972 14324TIP3 OH299545 11.010 7.571 4.994 -0.0019 -0.2653 -0.2786 14324TIP3 H199546 11.071 7.641 4.969 1.0769 -1.0474 0.0636 14324TIP3 H299547 11.006 7.514 4.917 -1.0527 0.2691 -0.6366 14325TIP3 OH299548 6.650 11.183 3.321 0.4724 -0.6330 0.0400 14325TIP3 H199549 6.731 11.133 3.336 1.8871 0.2558 -3.5702 14325TIP3 H299550 6.643 11.189 3.226 -1.7768 2.6274 0.2444 14326TIP3 OH299551 0.520 11.851 2.778 1.0447 0.0712 0.0794 14326TIP3 H199552 0.544 11.814 2.863 0.9905 0.1671 0.1367 14326TIP3 H299553 0.474 11.780 2.734 -1.9277 1.0144 1.4214 14327TIP3 OH299554 10.437 3.016 2.088 -0.0995 -0.4758 -0.7077 14327TIP3 H199555 10.516 2.996 2.138 -0.7773 -0.6441 0.3352 14327TIP3 H299556 10.427 2.942 2.029 0.7728 -0.2287 -1.1757 14328TIP3 OH299557 5.207 5.352 10.377 0.5449 0.1425 -0.4793 14328TIP3 H199558 5.151 5.377 10.451 1.8035 -0.1522 0.6125 14328TIP3 H299559 5.178 5.409 10.305 -1.4121 -0.2966 -0.0901 14329TIP3 OH299560 7.896 11.339 3.432 -0.2388 -0.2648 0.3039 14329TIP3 H199561 7.913 11.305 3.344 -1.5763 0.8578 -0.4329 14329TIP3 H299562 7.920 11.432 3.426 -0.8073 -0.0714 0.9913 14330TIP3 OH299563 8.338 9.739 2.103 0.7714 0.3432 -0.0753 14330TIP3 H199564 8.277 9.811 2.090 -1.7078 -1.3387 1.3480 14330TIP3 H299565 8.393 9.739 2.024 -0.0321 2.8812 -0.7144 14331TIP3 OH299566 2.348 5.641 12.087 0.1163 -0.0322 -0.1891 14331TIP3 H199567 2.279 5.616 12.025 -0.2390 0.8893 -0.1820 14331TIP3 H299568 2.410 5.569 12.084 -1.6574 -1.6949 1.0327 14332TIP3 OH299569 4.703 1.836 11.989 -0.3101 -0.0188 -0.1344 14332TIP3 H199570 4.623 1.840 12.040 -1.1700 -0.1187 -1.4370 14332TIP3 H299571 4.769 1.877 12.045 -0.8420 -1.4907 1.6776 14333TIP3 OH299572 8.855 3.255 3.661 0.0400 0.2849 -0.2110 14333TIP3 H199573 8.810 3.255 3.745 -0.1029 1.2864 -0.2870 14333TIP3 H299574 8.939 3.297 3.679 1.2000 -1.9292 0.0318 14334TIP3 OH299575 2.815 9.698 0.927 -0.1033 -0.3553 0.0327 14334TIP3 H199576 2.761 9.769 0.892 0.7305 0.3068 0.0475 14334TIP3 H299577 2.754 9.626 0.942 -0.8890 0.2015 -0.4231 14335TIP3 OH299578 1.790 4.211 12.472 0.8102 0.3355 -0.3540 14335TIP3 H199579 1.846 4.275 12.429 0.6022 -0.4517 -1.8694 14335TIP3 H299580 1.721 4.192 12.407 1.5356 -2.3060 -0.4709 14336TIP3 OH299581 6.244 4.449 0.237 0.2576 0.0286 0.0792 14336TIP3 H199582 6.154 4.415 0.240 0.6620 -0.9720 1.8432 14336TIP3 H299583 6.235 4.536 0.199 -1.3516 -0.3792 -0.5645 14337TIP3 OH299584 2.188 8.243 12.125 0.6813 0.0472 -0.5089 14337TIP3 H199585 2.231 8.320 12.088 -0.8525 1.6086 0.7875 14337TIP3 H299586 2.258 8.180 12.139 2.4131 2.0837 0.5199 14338TIP3 OH299587 3.567 10.702 2.263 0.0359 0.3628 0.1787 14338TIP3 H199588 3.477 10.725 2.288 -0.1631 0.5763 -0.7163 14338TIP3 H299589 3.593 10.771 2.203 0.6498 0.0603 0.0958 14339TIP3 OH299590 5.684 7.048 3.345 0.4532 0.0664 -0.3919 14339TIP3 H199591 5.677 6.954 3.361 -1.1735 0.1794 -0.2924 14339TIP3 H299592 5.652 7.060 3.256 2.0991 0.3732 -0.9794 14340TIP3 OH299593 8.473 9.922 7.945 0.1331 -0.2434 0.1790 14340TIP3 H199594 8.515 9.949 8.027 0.1520 0.2768 0.0005 14340TIP3 H299595 8.510 9.836 7.926 0.7123 -0.0224 0.3074 14341TIP3 OH299596 1.856 5.077 1.574 0.0222 -0.4270 -0.7040 14341TIP3 H199597 1.872 5.171 1.582 1.2698 -0.7833 1.6563 14341TIP3 H299598 1.774 5.063 1.622 -0.8090 -0.4216 -2.0662 14342TIP3 OH299599 5.482 0.065 2.671 0.0584 -0.2861 0.4091 14342TIP3 H199600 5.423 0.139 2.681 -0.1907 -0.0518 -2.0793 14342TIP3 H299601 5.566 0.104 2.646 0.2283 -0.7897 0.1754 14343TIP3 OH299602 4.884 4.343 12.216 0.3430 0.2665 -0.1460 14343TIP3 H199603 4.895 4.438 12.202 0.5546 0.3297 0.4434 14343TIP3 H299604 4.804 4.322 12.168 -0.3143 0.9597 0.6155 14344TIP3 OH299605 5.947 10.081 9.306 0.6938 -0.2840 0.5995 14344TIP3 H199606 5.893 10.141 9.357 0.9097 0.4757 -0.0494 14344TIP3 H299607 5.893 10.002 9.297 -0.3814 0.5083 -0.1588 14345TIP3 OH299608 0.784 6.102 10.156 -0.4039 -0.1203 -0.2839 14345TIP3 H199609 0.742 6.176 10.111 -2.3076 -0.0002 1.5410 14345TIP3 H299610 0.737 6.025 10.124 0.2688 -0.3474 -0.7310 14346TIP3 OH299611 11.691 2.992 1.096 0.2509 0.5706 0.7023 14346TIP3 H199612 11.611 3.018 1.141 -0.0051 1.4421 -0.2232 14346TIP3 H299613 11.762 3.023 1.153 -0.0645 1.2545 0.7245 14347TIP3 OH299614 8.639 9.935 9.723 0.1883 -0.2237 -0.2148 14347TIP3 H199615 8.715 9.993 9.715 -1.3217 1.9957 0.5809 14347TIP3 H299616 8.612 9.918 9.633 0.5973 0.3921 -0.4621 14348TIP3 OH299617 4.968 9.078 5.071 -0.6435 -0.3074 0.7713 14348TIP3 H199618 4.919 9.153 5.106 -0.1494 1.4206 -1.9094 14348TIP3 H299619 5.059 9.097 5.093 -0.6408 -0.8329 1.2304 14349TIP3 OH299620 0.224 3.312 9.524 -0.8041 -0.3437 0.1451 14349TIP3 H199621 0.223 3.400 9.563 0.3864 -0.3896 0.3206 14349TIP3 H299622 0.229 3.328 9.430 -1.0217 -0.2187 0.1559 14350TIP3 OH299623 3.756 0.533 9.258 -0.4260 -0.0700 -0.4364 14350TIP3 H199624 3.715 0.474 9.195 2.7238 -0.8758 -1.9318 14350TIP3 H299625 3.684 0.586 9.292 -2.5581 -0.9578 -3.2189 14351TIP3 OH299626 -0.008 1.563 12.891 -0.5630 0.1106 -0.1633 14351TIP3 H199627 0.085 1.551 12.872 -0.8595 -1.4473 -0.8063 14351TIP3 H299628 -0.013 1.648 12.934 1.3162 -0.2882 0.9552 14352TIP3 OH299629 2.315 7.496 2.129 -0.5120 0.0126 0.5077 14352TIP3 H199630 2.360 7.570 2.168 -0.9141 0.2118 0.6015 14352TIP3 H299631 2.243 7.535 2.080 -0.6966 -0.3133 0.5151 14353TIP3 OH299632 10.552 6.729 8.721 -0.1615 0.0855 -0.2170 14353TIP3 H199633 10.509 6.662 8.775 -2.4493 1.2674 -0.4354 14353TIP3 H299634 10.615 6.771 8.779 0.4037 -1.3861 0.2778 14354TIP3 OH299635 4.795 3.656 11.862 -0.7896 -0.0398 -0.0908 14354TIP3 H199636 4.758 3.737 11.827 -0.4186 0.2887 0.2704 14354TIP3 H299637 4.842 3.617 11.787 -0.8352 0.1595 -0.2248 14355TIP3 OH299638 3.248 11.816 12.895 0.2216 0.6274 0.4830 14355TIP3 H199639 3.159 11.830 12.929 -1.0430 1.1466 -2.6107 14355TIP3 H299640 3.238 11.743 12.834 1.9780 0.5643 0.2253 14356TIP3 OH299641 3.239 9.048 2.515 0.2042 -0.5677 -0.1210 14356TIP3 H199642 3.164 9.029 2.572 0.0635 -0.7379 -0.3616 14356TIP3 H299643 3.214 9.014 2.429 0.0430 0.4885 -0.5099 14357TIP3 OH299644 6.900 1.262 3.077 -0.0040 0.7182 -0.0782 14357TIP3 H199645 6.886 1.219 2.993 0.8762 0.7847 -0.2681 14357TIP3 H299646 6.906 1.190 3.140 -3.2826 0.7147 0.4032 14358TIP3 OH299647 1.546 4.646 8.579 0.7972 -0.5416 0.2953 14358TIP3 H199648 1.608 4.583 8.544 0.0739 -0.6156 -0.9082 14358TIP3 H299649 1.554 4.723 8.523 0.4579 -0.2103 0.6880 14359TIP3 OH299650 3.660 2.793 2.787 0.1104 0.2458 0.6753 14359TIP3 H199651 3.592 2.829 2.729 0.1265 -1.7874 -0.7218 14359TIP3 H299652 3.620 2.715 2.825 1.5251 -0.8346 0.0318 14360TIP3 OH299653 9.692 3.657 8.854 -0.2696 0.4271 -0.2625 14360TIP3 H199654 9.683 3.746 8.819 -1.8249 0.3431 -0.1207 14360TIP3 H299655 9.774 3.625 8.816 -0.1831 1.5662 -1.0856 14361TIP3 OH299656 3.375 2.585 3.292 -0.1558 -0.4179 -1.1245 14361TIP3 H199657 3.439 2.523 3.324 -0.5559 -1.8498 -2.9496 14361TIP3 H299658 3.293 2.559 3.333 -0.2168 -0.7584 -1.4597 14362TIP3 OH299659 3.274 3.575 2.512 -0.7554 -0.3055 0.1811 14362TIP3 H199660 3.353 3.629 2.522 -1.8091 1.8186 -2.0083 14362TIP3 H299661 3.292 3.520 2.436 -0.9095 -0.7554 0.4669 14363TIP3 OH299662 6.803 0.747 9.016 0.3121 -0.1208 0.6250 14363TIP3 H199663 6.876 0.763 8.956 -1.2519 0.0790 -1.3166 14363TIP3 H299664 6.762 0.832 9.029 -0.4421 -0.4555 0.5172 14364TIP3 OH299665 2.482 4.037 1.002 0.3906 -0.2354 -0.4271 14364TIP3 H199666 2.522 4.095 1.066 -0.2000 -0.1613 -0.1242 14364TIP3 H299667 2.520 4.064 0.918 1.4858 -0.6107 -0.0756 14365TIP3 OH299668 10.144 11.207 12.897 0.4421 0.0565 -0.1183 14365TIP3 H199669 10.208 11.193 12.967 -0.7236 0.8416 1.1452 14365TIP3 H299670 10.076 11.142 12.912 -0.9327 1.6340 0.8946 14366TIP3 OH299671 2.281 10.950 3.344 -0.2372 0.1885 -0.7154 14366TIP3 H199672 2.221 10.984 3.276 0.0948 1.7380 -0.2724 14366TIP3 H299673 2.367 10.984 3.319 -0.3788 2.3134 1.3963 14367TIP3 OH299674 0.845 4.910 10.936 -0.8448 0.3969 0.5040 14367TIP3 H199675 0.909 4.847 10.970 -0.1754 0.2117 -1.0498 14367TIP3 H299676 0.888 4.995 10.947 -0.4761 0.3063 -0.1781 14368TIP3 OH299677 10.459 3.268 0.839 -0.7874 0.2814 0.2163 14368TIP3 H199678 10.472 3.293 0.748 -1.6094 0.9616 0.2703 14368TIP3 H299679 10.493 3.342 0.889 -0.9613 0.2060 0.4480 14369TIP3 OH299680 9.123 11.911 1.451 -0.4130 -0.4222 -0.3937 14369TIP3 H199681 9.147 11.840 1.392 -0.5334 -0.7359 -0.0690 14369TIP3 H299682 9.206 11.956 1.469 0.0077 -1.6775 0.9581 14370TIP3 OH299683 3.546 10.690 11.945 -0.5298 -0.3547 -0.0948 14370TIP3 H199684 3.538 10.640 11.863 -1.6937 1.3024 -1.0447 14370TIP3 H299685 3.463 10.736 11.953 -0.0876 0.1967 1.5834 14371TIP3 OH299686 10.808 10.612 1.425 -0.1394 -0.7332 -0.3498 14371TIP3 H199687 10.781 10.524 1.398 1.5781 -1.1964 -0.7297 14371TIP3 H299688 10.902 10.603 1.443 -0.6824 0.0204 3.8770 14372TIP3 OH299689 8.638 5.120 11.552 -0.4339 -0.1900 0.3694 14372TIP3 H199690 8.564 5.129 11.613 -1.2828 0.1791 -0.6841 14372TIP3 H299691 8.599 5.080 11.474 0.6149 -0.5397 0.0110 14373TIP3 OH299692 6.803 8.543 10.848 0.5242 -0.7432 -0.5219 14373TIP3 H199693 6.883 8.503 10.883 -0.3244 -1.3410 0.7813 14373TIP3 H299694 6.752 8.469 10.816 -0.1376 -0.5020 -0.0279 14374TIP3 OH299695 10.566 9.604 10.098 0.2989 -0.7653 0.5773 14374TIP3 H199696 10.486 9.574 10.141 0.6478 0.2040 1.9571 14374TIP3 H299697 10.540 9.684 10.054 0.3419 -0.8544 0.3881 14375TIP3 OH299698 1.875 8.098 11.437 -0.5673 0.1391 0.7821 14375TIP3 H199699 1.895 8.145 11.356 0.9045 -0.1227 0.9488 14375TIP3 H299700 1.953 8.110 11.491 0.1036 -2.7848 0.6688 14376TIP3 OH299701 11.679 2.319 1.940 0.1787 -0.4820 -0.4631 14376TIP3 H199702 11.732 2.243 1.918 -0.5283 -0.7420 -1.3139 14376TIP3 H299703 11.647 2.301 2.029 1.0893 -0.5540 -0.1464 14377TIP3 OH299704 10.098 7.164 2.721 0.1037 -0.3268 -0.2585 14377TIP3 H199705 10.016 7.156 2.770 -0.0254 3.8422 0.5713 14377TIP3 H299706 10.152 7.223 2.773 2.3662 -0.3445 -2.3787 14378TIP3 OH299707 10.019 2.602 8.645 0.0880 -0.1553 0.4390 14378TIP3 H199708 9.950 2.548 8.685 -0.7960 0.2335 -0.5015 14378TIP3 H299709 10.097 2.583 8.697 -0.2399 -2.1677 0.3046 14379TIP3 OH299710 1.289 5.246 1.622 0.2906 -0.4736 0.1221 14379TIP3 H199711 1.196 5.238 1.604 0.3751 -1.5247 0.1229 14379TIP3 H299712 1.317 5.321 1.569 -0.2709 -1.0229 -0.9636 14380TIP3 OH299713 8.192 1.582 9.418 0.5644 -0.0188 0.1957 14380TIP3 H199714 8.268 1.638 9.402 0.5330 -0.0528 -0.0891 14380TIP3 H299715 8.208 1.544 9.504 0.7916 0.1019 0.2093 14381TIP3 OH299716 7.484 3.942 10.479 -0.4918 -0.5032 0.3930 14381TIP3 H199717 7.513 3.991 10.557 0.0325 0.4389 -0.3710 14381TIP3 H299718 7.538 3.977 10.408 -1.7661 -0.5247 -0.6144 14382TIP3 OH299719 7.351 2.345 12.655 0.1962 0.0560 0.6596 14382TIP3 H199720 7.267 2.320 12.692 -0.0187 -0.3476 -0.0895 14382TIP3 H299721 7.413 2.334 12.728 -0.7108 2.6368 1.9415 14383TIP3 OH299722 1.332 9.716 10.579 0.1900 0.8441 -0.4522 14383TIP3 H199723 1.340 9.749 10.669 0.1703 2.8874 -1.1371 14383TIP3 H299724 1.421 9.723 10.543 0.4942 -1.2435 -0.2380 14384TIP3 OH299725 9.449 3.432 10.107 -0.0391 0.3959 -0.2214 14384TIP3 H199726 9.532 3.481 10.103 -0.5823 1.3084 -0.5338 14384TIP3 H299727 9.440 3.408 10.199 -0.0461 1.3816 0.0409 14385TIP3 OH299728 2.124 3.105 10.514 -0.6363 -0.1143 0.0307 14385TIP3 H199729 2.096 3.188 10.475 -0.6378 0.1138 0.5009 14385TIP3 H299730 2.122 3.122 10.609 0.6950 -0.2055 0.0962 14386TIP3 OH299731 0.897 11.629 11.932 -0.1220 0.3469 0.2067 14386TIP3 H199732 0.887 11.691 11.861 2.1814 1.1142 0.4724 14386TIP3 H299733 0.862 11.547 11.898 -1.4910 1.3223 -0.8136 14387TIP3 OH299734 5.508 7.392 1.034 -0.0732 -0.1884 0.3818 14387TIP3 H199735 5.526 7.395 1.127 2.1079 2.4076 -0.0026 14387TIP3 H299736 5.449 7.465 1.018 1.4843 0.9523 -0.5119 14388TIP3 OH299737 11.302 6.015 10.408 0.3077 -0.0705 0.1742 14388TIP3 H199738 11.231 5.956 10.384 -1.5499 2.6446 -1.4425 14388TIP3 H299739 11.285 6.038 10.499 0.2936 -0.9324 0.4011 14389TIP3 OH299740 4.817 8.082 3.782 0.3059 0.8662 0.5534 14389TIP3 H199741 4.873 8.053 3.711 -0.4980 0.3706 0.1035 14389TIP3 H299742 4.863 8.158 3.819 0.4184 1.5833 -0.9450 14390TIP3 OH299743 0.095 1.031 10.958 -0.4912 0.4300 0.4031 14390TIP3 H199744 0.172 1.052 11.011 -2.0882 2.7400 1.9931 14390TIP3 H299745 0.021 1.043 11.017 -2.1674 -0.8045 -1.3188 14391TIP3 OH299746 6.211 10.245 10.824 -0.2930 0.0755 0.5226 14391TIP3 H199747 6.174 10.171 10.776 1.8054 -1.1830 0.6663 14391TIP3 H299748 6.249 10.301 10.757 1.3216 -0.9184 0.5386 14392TIP3 OH299749 1.003 4.897 4.837 -0.6340 0.1857 -0.3529 14392TIP3 H199750 1.006 4.989 4.812 -0.7292 0.6408 1.2376 14392TIP3 H299751 0.954 4.895 4.919 -1.2255 -1.3698 -0.7019 14393TIP3 OH299752 2.274 7.007 3.400 0.2204 0.3088 0.8322 14393TIP3 H199753 2.358 7.050 3.382 0.0512 0.1498 -0.4763 14393TIP3 H299754 2.294 6.913 3.393 -0.1034 0.2759 0.3089 14394TIP3 OH299755 10.735 1.532 3.159 0.5531 -0.4426 0.5401 14394TIP3 H199756 10.665 1.523 3.223 1.7068 -0.8845 1.7724 14394TIP3 H299757 10.794 1.597 3.196 -0.9838 2.8247 -2.1915 14395TIP3 OH299758 3.019 8.332 2.087 -0.4267 0.6180 0.0860 14395TIP3 H199759 3.080 8.385 2.138 0.1115 0.3965 -0.3226 14395TIP3 H299760 3.043 8.241 2.107 -0.5962 0.5278 -0.1159 14396TIP3 OH299761 9.923 3.564 9.255 0.4302 -0.1281 0.6328 14396TIP3 H199762 9.869 3.561 9.334 1.2287 1.0360 1.2508 14396TIP3 H299763 9.931 3.657 9.234 0.2841 -0.4161 -0.8021 14397TIP3 OH299764 6.331 0.811 1.230 0.2370 0.5451 0.1560 14397TIP3 H199765 6.307 0.774 1.315 -1.5974 0.1103 -0.5268 14397TIP3 H299766 6.405 0.870 1.250 0.2313 -0.0033 1.9393 14398TIP3 OH299767 11.909 10.610 12.526 -0.0124 -0.5186 -0.1222 14398TIP3 H199768 11.977 10.556 12.487 1.6380 1.6898 -0.5113 14398TIP3 H299769 11.855 10.638 12.452 0.8658 0.6394 -0.3472 14399TIP3 OH299770 8.013 0.674 9.305 -0.6168 0.5241 0.4938 14399TIP3 H199771 8.087 0.723 9.342 -0.3026 0.2903 0.1800 14399TIP3 H299772 8.045 0.642 9.221 -1.1136 0.5107 0.3081 14400TIP3 OH299773 1.530 5.211 9.670 -0.2512 -0.0177 -0.0498 14400TIP3 H199774 1.488 5.126 9.667 -0.3398 0.0364 -0.2913 14400TIP3 H299775 1.621 5.194 9.647 -0.0792 -0.1702 0.6972 14401TIP3 OH299776 6.424 1.066 8.808 -0.0560 0.2299 0.4916 14401TIP3 H199777 6.359 1.126 8.845 -1.6547 -0.5308 -0.9253 14401TIP3 H299778 6.435 1.096 8.718 0.0830 -0.8286 0.1431 14402TIP3 OH299779 6.383 7.023 12.026 -0.1604 -0.6571 1.0377 14402TIP3 H199780 6.341 6.946 11.987 -0.8458 -0.0611 0.5765 14402TIP3 H299781 6.396 6.999 12.117 -1.3817 -0.9173 1.1589 14403TIP3 OH299782 2.374 5.924 3.784 -0.2350 0.2208 0.1321 14403TIP3 H199783 2.452 5.871 3.765 0.8954 2.2037 -1.1050 14403TIP3 H299784 2.395 5.968 3.866 -0.0699 0.6636 -0.1412 14404TIP3 OH299785 3.263 9.369 11.802 0.0517 0.1436 -0.3756 14404TIP3 H199786 3.208 9.416 11.739 -0.8617 -0.9194 -0.4144 14404TIP3 H299787 3.351 9.401 11.785 -0.4661 1.4765 -0.7125 14405TIP3 OH299788 10.480 9.254 9.001 -0.3309 -0.0632 -0.5188 14405TIP3 H199789 10.556 9.196 9.003 0.3805 0.8318 -1.0699 14405TIP3 H299790 10.414 9.207 8.950 -0.4239 -1.1571 0.5726 14406TIP3 OH299791 10.727 9.085 2.261 0.0543 -0.6418 -0.3657 14406TIP3 H199792 10.719 9.046 2.174 -0.7719 -0.0045 -0.5895 14406TIP3 H299793 10.754 9.175 2.245 -1.7835 0.0062 -0.0933 14407TIP3 OH299794 2.289 2.127 11.750 -0.2284 0.0024 -0.0153 14407TIP3 H199795 2.205 2.173 11.747 -0.2838 -0.1256 -1.5864 14407TIP3 H299796 2.336 2.168 11.823 -0.2572 2.6283 -1.3288 14408TIP3 OH299797 10.169 6.910 11.523 -0.2329 -0.1713 -0.0240 14408TIP3 H199798 10.164 6.816 11.505 -1.0743 0.2363 -2.3427 14408TIP3 H299799 10.090 6.930 11.573 -0.4183 -0.5943 -0.1439 14409TIP3 OH299800 4.910 1.116 10.215 -0.4308 -0.3339 0.1401 14409TIP3 H199801 4.891 1.183 10.150 1.1197 0.8822 0.8690 14409TIP3 H299802 4.960 1.050 10.167 -0.0344 0.1384 -0.1157 14410TIP3 OH299803 9.460 10.932 0.055 -0.3410 0.7889 0.1484 14410TIP3 H199804 9.509 10.932 0.138 0.6047 2.3902 -0.3655 14410TIP3 H299805 9.374 10.966 0.078 -0.6539 -0.3830 0.7594 14411TIP3 OH299806 7.857 6.819 8.890 -0.1721 -0.1099 0.0064 14411TIP3 H199807 7.889 6.909 8.876 -0.3373 0.1482 1.2424 14411TIP3 H299808 7.935 6.765 8.881 -0.0793 0.1391 -0.8117 14412TIP3 OH299809 6.699 10.941 1.758 0.6227 0.4889 -0.4573 14412TIP3 H199810 6.752 10.995 1.816 1.4723 0.7458 -1.4417 14412TIP3 H299811 6.612 10.982 1.759 0.1607 -0.4076 1.8092 14413TIP3 OH299812 5.057 1.808 8.775 -0.4946 0.1758 0.3554 14413TIP3 H199813 4.985 1.865 8.749 0.0366 0.7257 0.0609 14413TIP3 H299814 5.131 1.867 8.787 0.4208 -0.5610 -1.2718 14414TIP3 OH299815 3.485 9.588 2.996 0.3351 -0.7256 -0.2437 14414TIP3 H199816 3.563 9.632 3.029 0.8170 -2.6009 1.3159 14414TIP3 H299817 3.443 9.653 2.939 2.1934 0.8676 0.0844 14415TIP3 OH299818 8.802 5.562 3.727 -0.5604 0.6770 -0.9003 14415TIP3 H199819 8.842 5.545 3.641 0.0271 1.3464 -0.7633 14415TIP3 H299820 8.769 5.477 3.755 0.7423 0.1032 -1.0332 14416TIP3 OH299821 8.758 0.282 12.183 -0.4444 0.7896 0.7464 14416TIP3 H199822 8.783 0.354 12.240 -2.9872 1.2568 1.3900 14416TIP3 H299823 8.735 0.211 12.242 0.2243 0.0670 0.1621 14417TIP3 OH299824 1.155 4.222 10.973 -0.6141 0.4928 -0.1752 14417TIP3 H199825 1.102 4.164 10.918 -1.3102 1.1201 -0.1752 14417TIP3 H299826 1.094 4.288 11.005 0.5723 2.8159 -2.2591 14418TIP3 OH299827 9.502 10.789 1.799 -0.6459 0.4319 0.4507 14418TIP3 H199828 9.551 10.736 1.862 -1.1243 0.4347 0.8323 14418TIP3 H299829 9.461 10.725 1.741 0.2968 0.4417 -0.2626 14419TIP3 OH299830 3.188 1.656 8.945 -0.8364 0.1029 0.0385 14419TIP3 H199831 3.155 1.745 8.935 0.9916 0.8354 0.2324 14419TIP3 H299832 3.146 1.624 9.025 -0.6635 1.1907 0.5783 14420TIP3 OH299833 2.544 6.035 10.620 0.4628 0.2529 0.4437 14420TIP3 H199834 2.640 6.034 10.619 0.4861 1.1047 -0.4870 14420TIP3 H299835 2.522 6.087 10.697 0.8418 2.3758 -0.8010 14421TIP3 OH299836 6.937 8.002 2.895 0.3052 0.3150 0.1868 14421TIP3 H199837 7.017 8.019 2.845 -0.7328 -0.9571 -2.0639 14421TIP3 H299838 6.869 8.053 2.850 -0.4956 -0.0702 0.9191 14422TIP3 OH299839 0.580 8.326 1.076 0.1973 0.0556 -0.1454 14422TIP3 H199840 0.658 8.383 1.082 0.5880 -0.5006 0.1904 14422TIP3 H299841 0.588 8.283 0.991 0.3818 -0.1776 -0.0104 14423TIP3 OH299842 4.553 9.404 3.785 0.1054 -0.4142 -0.3373 14423TIP3 H199843 4.635 9.426 3.828 0.2322 -0.6881 -0.4359 14423TIP3 H299844 4.555 9.451 3.702 -1.2394 2.1612 0.9607 14424TIP3 OH299845 3.592 10.210 9.793 -0.1501 0.0110 0.5454 14424TIP3 H199846 3.634 10.206 9.879 0.0788 -0.5209 0.4132 14424TIP3 H299847 3.656 10.254 9.737 -1.1295 2.2657 1.1124 14425TIP3 OH299848 5.690 9.518 3.387 0.2222 0.3577 -0.3468 14425TIP3 H199849 5.768 9.470 3.416 1.6119 2.1461 -0.8912 14425TIP3 H299850 5.633 9.450 3.350 3.0037 -0.7751 -3.1035 14426TIP3 OH299851 0.143 11.196 12.466 -0.5449 0.1237 -0.3525 14426TIP3 H199852 0.178 11.247 12.539 -0.1432 0.1843 -0.5777 14426TIP3 H299853 0.172 11.244 12.388 0.4239 -0.8038 -0.5857 14427TIP3 OH299854 6.885 5.907 4.088 -0.1874 -0.3801 0.0968 14427TIP3 H199855 6.855 5.963 4.017 0.3505 -0.1093 0.0782 14427TIP3 H299856 6.805 5.880 4.133 -0.3594 2.4648 1.7179 14428TIP3 OH299857 2.486 9.497 7.757 0.1237 -0.6213 0.1692 14428TIP3 H199858 2.484 9.469 7.848 -1.1405 0.4017 0.4802 14428TIP3 H299859 2.398 9.479 7.724 0.6136 -1.1296 -0.9062 14429TIP3 OH299860 5.209 8.302 4.887 0.5956 -0.1337 -0.2668 14429TIP3 H199861 5.175 8.226 4.840 0.6311 -0.3419 0.0411 14429TIP3 H299862 5.300 8.280 4.907 0.5826 -0.0421 -0.1068 14430TIP3 OH299863 11.666 7.530 3.323 0.4986 0.2346 0.3009 14430TIP3 H199864 11.654 7.436 3.336 2.0113 0.1513 1.3228 14430TIP3 H299865 11.743 7.552 3.375 0.9260 1.8196 -0.9180 14431TIP3 OH299866 7.409 1.978 2.097 -0.0525 -0.1717 0.4881 14431TIP3 H199867 7.398 2.002 2.005 -0.6787 0.3012 0.6788 14431TIP3 H299868 7.374 2.052 2.146 -0.3031 -0.6846 1.1083 14432TIP3 OH299869 3.137 9.747 2.245 -0.0690 0.2585 0.2039 14432TIP3 H199870 3.086 9.691 2.186 -1.1605 -0.3532 1.6681 14432TIP3 H299871 3.228 9.730 2.220 -0.4123 -1.4291 -0.0691 14433TIP3 OH299872 7.550 5.075 11.078 0.0437 -0.3044 0.1714 14433TIP3 H199873 7.524 5.122 10.999 -0.4546 0.0328 0.5284 14433TIP3 H299874 7.562 4.985 11.050 -1.0720 -0.3812 -0.0983 14434TIP3 OH299875 6.017 4.554 11.729 -0.1675 0.1315 0.1123 14434TIP3 H199876 6.009 4.632 11.674 1.2767 -1.8147 -3.1672 14434TIP3 H299877 6.091 4.572 11.786 -0.4297 1.4801 0.0548 14435TIP3 OH299878 5.814 3.461 8.930 0.3889 0.1580 -0.1641 14435TIP3 H199879 5.868 3.527 8.887 -0.6852 0.5816 -0.9028 14435TIP3 H299880 5.740 3.510 8.966 0.8550 -0.3083 1.4980 14436TIP3 OH299881 7.080 0.073 8.661 0.4204 -0.3099 1.0226 14436TIP3 H199882 7.038 0.009 8.604 2.0523 0.1604 -0.8396 14436TIP3 H299883 7.046 0.158 8.632 -0.9566 -0.1973 2.7899 14437TIP3 OH299884 10.554 8.558 11.205 -0.2385 0.1881 0.5110 14437TIP3 H199885 10.480 8.578 11.148 0.5910 -1.2818 -1.1872 14437TIP3 H299886 10.631 8.584 11.155 0.5686 -2.0142 0.4995 14438TIP3 OH299887 4.962 7.412 1.709 -0.1014 -0.5132 0.0594 14438TIP3 H199888 5.014 7.377 1.638 -2.5328 -0.9655 -1.6253 14438TIP3 H299889 5.026 7.437 1.776 2.1305 -2.2620 -1.2718 14439TIP3 OH299890 6.492 10.963 11.782 0.1331 -0.3208 0.2861 14439TIP3 H199891 6.401 10.989 11.770 0.7511 2.1666 0.4479 14439TIP3 H299892 6.506 10.967 11.876 0.1790 -1.7482 0.3715 14440TIP3 OH299893 1.132 8.591 9.950 -0.5917 -0.0503 -0.6519 14440TIP3 H199894 1.195 8.564 10.017 0.6403 0.2489 -1.6478 14440TIP3 H299895 1.140 8.525 9.882 0.7653 1.4731 -2.0688 14441TIP3 OH299896 3.091 7.368 12.221 0.1515 -0.1465 -0.1196 14441TIP3 H199897 3.095 7.410 12.306 -0.6334 0.3539 -0.3204 14441TIP3 H299898 3.097 7.274 12.240 -2.7143 -0.2349 0.7553 14442TIP3 OH299899 5.270 2.783 3.542 0.3690 -0.2610 -0.0516 14442TIP3 H199900 5.294 2.774 3.634 0.3953 -0.3311 -0.0656 14442TIP3 H299901 5.349 2.759 3.494 0.5252 0.2978 -0.0859 14443TIP3 OH299902 10.306 0.273 11.687 -0.5985 0.4715 -0.1528 14443TIP3 H199903 10.383 0.218 11.667 1.2839 2.3291 1.5517 14443TIP3 H299904 10.287 0.318 11.604 1.1018 1.0635 -0.2575 14444TIP3 OH299905 5.552 5.048 2.860 0.7787 0.2380 1.1397 14444TIP3 H199906 5.473 5.049 2.806 1.9599 -1.2768 -0.7556 14444TIP3 H299907 5.580 5.139 2.864 -0.1202 0.5576 0.3587 14445TIP3 OH299908 6.290 9.414 1.962 0.1553 -0.7653 0.1433 14445TIP3 H199909 6.211 9.362 1.949 0.1675 -0.6754 -0.2943 14445TIP3 H299910 6.261 9.504 1.950 0.5173 -0.7885 -1.0153 14446TIP3 OH299911 7.186 3.367 4.283 0.4608 -0.4676 -0.5036 14446TIP3 H199912 7.114 3.412 4.239 0.5166 -0.6530 -0.7832 14446TIP3 H299913 7.258 3.369 4.220 0.6661 -0.3884 -0.2708 14447TIP3 OH299914 5.950 6.688 10.104 0.1075 -0.8284 -0.3818 14447TIP3 H199915 5.939 6.726 10.191 -0.2665 0.3722 -0.9327 14447TIP3 H299916 5.901 6.605 10.108 -2.8460 0.7710 -0.4166 14448TIP3 OH299917 9.196 1.675 12.012 -0.0874 -0.3959 -0.0543 14448TIP3 H199918 9.254 1.676 12.088 0.4742 -1.8151 -0.4140 14448TIP3 H299919 9.155 1.588 12.015 -2.6978 0.7686 0.5111 14449TIP3 OH299920 11.728 10.922 11.513 0.2202 -0.2342 -1.0489 14449TIP3 H199921 11.754 10.830 11.512 1.2934 0.0452 -0.3694 14449TIP3 H299922 11.734 10.948 11.606 -1.2339 0.2066 -1.0526 14450TIP3 OH299923 8.876 10.041 4.453 0.0937 0.0385 0.2070 14450TIP3 H199924 8.927 10.024 4.373 0.4134 -1.5801 0.7057 14450TIP3 H299925 8.903 10.128 4.481 -1.5129 1.5772 -2.5177 14451TIP3 OH299926 6.432 4.819 8.624 0.4134 -0.0206 -0.0312 14451TIP3 H199927 6.497 4.854 8.563 0.6004 -0.5813 -0.1550 14451TIP3 H299928 6.406 4.736 8.586 -0.4865 0.2644 -0.0510 14452TIP3 OH299929 4.409 8.376 11.947 0.1039 0.1301 -0.0926 14452TIP3 H199930 4.425 8.353 11.855 -0.8090 1.3465 -0.5882 14452TIP3 H299931 4.429 8.296 11.996 0.5757 -0.5487 -1.3528 14453TIP3 OH299932 1.523 5.705 1.926 0.1222 0.1625 -0.1838 14453TIP3 H199933 1.570 5.635 1.972 -0.3392 0.2755 0.4679 14453TIP3 H299934 1.511 5.670 1.837 -2.7999 -1.9654 0.8936 14454TIP3 OH299935 9.984 9.808 2.112 -0.4444 -0.5616 -0.8255 14454TIP3 H199936 9.977 9.854 2.196 -1.2876 -1.7248 -0.2424 14454TIP3 H299937 10.013 9.720 2.135 2.2823 -0.0880 -2.0256 14455TIP3 OH299938 1.908 11.203 11.997 -0.3544 -0.2741 0.3673 14455TIP3 H199939 1.939 11.112 11.996 -1.2795 -0.6041 0.7248 14455TIP3 H299940 1.827 11.201 11.945 -0.8537 0.1647 1.1231 14456TIP3 OH299941 8.550 9.171 10.256 -0.5811 -0.3849 -0.0094 14456TIP3 H199942 8.525 9.127 10.175 -1.5156 -1.0512 0.6161 14456TIP3 H299943 8.619 9.232 10.231 0.4852 -1.9444 -0.9570 14457TIP3 OH299944 2.850 9.438 0.548 0.4654 0.1241 0.0131 14457TIP3 H199945 2.784 9.392 0.601 -0.3488 -0.6813 -1.6200 14457TIP3 H299946 2.913 9.369 0.525 0.5124 0.3342 -0.4956 14458TIP3 OH299947 7.593 5.417 10.602 -0.0421 0.2418 0.0922 14458TIP3 H199948 7.648 5.342 10.577 -0.8707 -0.1225 -0.7074 14458TIP3 H299949 7.649 5.471 10.658 1.1009 -0.1509 -0.6453 14459TIP3 OH299950 3.748 10.316 0.081 -0.0317 -0.7917 -0.5795 14459TIP3 H199951 3.795 10.346 0.004 -0.2496 -0.8478 -0.7358 14459TIP3 H299952 3.692 10.245 0.049 1.9455 -2.7733 0.1421 14460TIP3 OH299953 8.176 7.565 8.743 0.0408 0.2814 0.3843 14460TIP3 H199954 8.119 7.636 8.715 0.9594 0.3406 -1.5154 14460TIP3 H299955 8.191 7.581 8.836 0.0766 2.4849 0.0564 14461TIP3 OH299956 8.187 0.340 9.766 -0.2081 0.1057 -0.0023 14461TIP3 H199957 8.124 0.393 9.815 -1.2630 0.0183 -1.1842 14461TIP3 H299958 8.224 0.400 9.702 1.1120 0.2090 0.8368 14462TIP3 OH299959 4.220 11.281 9.674 0.4946 -0.1046 0.0424 14462TIP3 H199960 4.189 11.365 9.708 -0.5218 -0.6447 0.4932 14462TIP3 H299961 4.264 11.240 9.748 2.3842 0.6649 -0.6025 14463TIP3 OH299962 4.789 3.173 2.274 -0.2546 0.1293 0.6761 14463TIP3 H199963 4.786 3.241 2.342 -0.6519 0.8607 -0.0603 14463TIP3 H299964 4.705 3.180 2.230 0.5071 0.5700 -0.7512 14464TIP3 OH299965 1.586 2.675 1.999 -0.0397 0.2187 0.5693 14464TIP3 H199966 1.607 2.765 2.027 1.2529 0.0894 0.0958 14464TIP3 H299967 1.668 2.642 1.963 -0.3442 -1.3606 1.2400 14465TIP3 OH299968 2.068 6.716 1.331 0.0266 -0.4327 -0.5517 14465TIP3 H199969 2.111 6.684 1.411 -1.4144 -1.4004 -0.1334 14465TIP3 H299970 2.059 6.810 1.346 -0.3620 -0.6220 0.5108 14466TIP3 OH299971 5.534 6.443 4.299 -0.0865 -0.4128 0.1477 14466TIP3 H199972 5.519 6.538 4.295 1.1255 -0.1867 0.4540 14466TIP3 H299973 5.450 6.406 4.325 -0.7124 0.5343 -0.4827 14467TIP3 OH299974 6.944 6.193 1.838 -0.5715 -0.2128 0.4963 14467TIP3 H199975 6.946 6.246 1.917 -1.3598 0.6828 -0.0546 14467TIP3 H299976 7.032 6.154 1.832 0.6592 2.4168 0.0285 14468TIP3 OH299977 5.680 4.681 4.313 -0.6582 0.2218 0.1573 14468TIP3 H199978 5.627 4.698 4.235 -0.7894 0.6579 0.3387 14468TIP3 H299979 5.761 4.643 4.279 -0.2404 1.4612 -0.2921 14469TIP3 OH299980 9.710 2.031 3.358 -0.3543 -0.1341 -0.0562 14469TIP3 H199981 9.720 2.079 3.441 -1.3745 -0.1092 0.0628 14469TIP3 H299982 9.625 2.059 3.325 0.5064 0.6894 -1.6779 14470TIP3 OH299983 4.671 9.806 12.335 0.6361 -0.0504 0.1305 14470TIP3 H199984 4.741 9.747 12.307 0.4337 -1.3144 2.1060 14470TIP3 H299985 4.592 9.751 12.335 0.3483 0.3281 1.4993 14471TIP3 OH299986 11.452 2.046 10.465 -0.3261 -0.3040 -0.1695 14471TIP3 H199987 11.479 1.967 10.511 -2.6905 -1.6060 -0.8669 14471TIP3 H299988 11.495 2.041 10.380 -0.2006 -0.6757 -0.0840 14472TIP3 OH299989 5.420 2.828 12.778 -0.2530 -0.1390 0.5557 14472TIP3 H199990 5.347 2.782 12.737 0.4502 -0.2119 -0.6655 14472TIP3 H299991 5.397 2.920 12.771 0.1482 -0.1034 -0.6588 14473TIP3 OH299992 1.545 5.071 12.236 -0.1842 -0.3001 -0.1386 14473TIP3 H199993 1.563 5.012 12.309 -0.3863 1.7629 1.6803 14473TIP3 H299994 1.607 5.143 12.248 -0.5663 0.3378 -1.7238 14474TIP3 OH299995 10.879 7.350 3.500 0.8004 -0.3910 -0.1102 14474TIP3 H199996 10.790 7.333 3.470 1.1245 -2.8873 0.1251 14474TIP3 H299997 10.874 7.436 3.543 -1.8290 -1.1036 1.2076 14475TIP3 OH299998 7.490 10.960 9.475 0.1668 0.1557 -0.0164 14475TIP3 H199999 7.397 10.953 9.451 0.3240 0.3481 -0.6691 14475TIP3 H2 0 7.499 10.899 9.549 -0.1299 -1.0793 -0.9551 14476TIP3 OH2 1 8.288 9.272 11.015 0.4944 -0.1071 -0.6330 14476TIP3 H1 2 8.238 9.213 11.072 1.8224 -0.1634 0.5132 14476TIP3 H2 3 8.243 9.267 10.931 -0.5459 -1.2871 -0.0446 14477TIP3 OH2 4 2.860 0.689 1.921 0.0471 -0.2636 -0.0373 14477TIP3 H1 5 2.930 0.639 1.880 0.4336 -0.8072 1.2371 14477TIP3 H2 6 2.886 0.780 1.912 1.2351 -0.4800 0.9308 14478TIP3 OH2 7 10.468 3.572 0.422 -0.2893 0.0141 -0.0016 14478TIP3 H1 8 10.409 3.540 0.353 -2.6635 -0.7403 2.2224 14478TIP3 H2 9 10.414 3.632 0.474 0.9919 -0.4577 1.9725 14479TIP3 OH2 10 8.362 3.626 10.576 -0.6520 0.2246 -0.0584 14479TIP3 H1 11 8.439 3.681 10.559 -0.9198 0.4995 -0.3944 14479TIP3 H2 12 8.365 3.609 10.670 1.3227 -2.0160 -0.4223 14480TIP3 OH2 13 1.690 2.689 8.362 0.3331 -0.0367 -0.1254 14480TIP3 H1 14 1.729 2.750 8.425 2.0621 0.3690 -1.4974 14480TIP3 H2 15 1.693 2.736 8.279 -0.6176 -1.0743 -0.7652 14481TIP3 OH2 16 8.719 9.967 12.661 -0.7055 -0.1909 0.5999 14481TIP3 H1 17 8.669 10.007 12.590 -0.6786 -0.8672 0.1967 14481TIP3 H2 18 8.811 9.982 12.637 -0.6550 2.1314 1.9429 14482TIP3 OH2 19 8.779 10.673 0.690 0.5712 -0.5469 0.7079 14482TIP3 H1 20 8.807 10.602 0.633 -1.3632 -2.3814 1.9064 14482TIP3 H2 21 8.838 10.745 0.670 1.4281 -1.8686 -1.9034 14483TIP3 OH2 22 8.681 8.204 10.378 -0.0538 0.2464 -0.3080 14483TIP3 H1 23 8.667 8.252 10.459 2.6501 1.3776 -0.4141 14483TIP3 H2 24 8.765 8.161 10.390 -1.1794 -2.4384 -1.2398 14484TIP3 OH2 25 8.721 9.824 9.204 0.0160 0.1631 0.2163 14484TIP3 H1 26 8.706 9.733 9.176 0.7054 -0.3079 1.3252 14484TIP3 H2 27 8.716 9.875 9.123 4.6211 -1.4348 -1.4149 14485TIP3 OH2 28 1.990 9.621 4.777 -0.5301 -0.0597 -0.1976 14485TIP3 H1 29 1.904 9.621 4.735 -1.8238 0.0280 2.2858 14485TIP3 H2 30 2.011 9.714 4.788 -0.7000 -0.0835 0.3258 14486TIP3 OH2 31 6.754 4.954 10.178 -0.6489 -0.3609 0.5530 14486TIP3 H1 32 6.719 4.868 10.199 -1.2897 -0.6886 -1.6421 14486TIP3 H2 33 6.693 5.016 10.217 -0.5906 -0.8826 1.4985 14487TIP3 OH2 34 2.949 9.914 0.035 0.3480 0.0897 0.1597 14487TIP3 H1 35 2.874 9.916 0.094 -0.1178 1.2325 -0.4458 14487TIP3 H2 36 3.003 9.989 0.062 0.0708 0.6972 -0.9167 14488TIP3 OH2 37 2.839 4.021 3.891 0.3110 -0.5962 0.2462 14488TIP3 H1 38 2.872 3.963 3.960 0.3879 -1.8022 -0.7696 14488TIP3 H2 39 2.775 3.968 3.844 1.0497 -0.1952 -1.2754 14489TIP3 OH2 40 3.441 2.167 5.052 0.1928 0.0868 -0.0474 14489TIP3 H1 41 3.485 2.123 5.125 0.6225 -0.7302 -0.7793 14489TIP3 H2 42 3.455 2.260 5.068 0.3623 -0.0845 0.8593 14490TIP3 OH2 43 9.037 8.835 9.336 -0.4292 -0.1524 -0.8812 14490TIP3 H1 44 9.114 8.813 9.388 -0.0507 1.2829 -0.7978 14490TIP3 H2 45 8.996 8.750 9.317 0.9695 -0.9118 -0.6375 14491TIP3 OH2 46 0.020 2.127 9.818 -0.2255 0.1851 -0.0853 14491TIP3 H1 47 -0.063 2.115 9.773 -1.5804 1.0440 2.0320 14491TIP3 H2 48 0.045 2.040 9.848 -0.1581 -0.1247 -1.0064 14492TIP3 OH2 49 7.116 11.219 0.735 0.1302 0.1836 -0.3212 14492TIP3 H1 50 7.163 11.278 0.676 0.3341 0.8737 0.5010 14492TIP3 H2 51 7.027 11.255 0.738 -0.6242 -1.3500 -2.1882 14493TIP3 OH2 52 10.469 5.240 10.726 0.7255 -0.2575 0.8025 14493TIP3 H1 53 10.534 5.310 10.718 0.6495 -0.2694 -0.0566 14493TIP3 H2 54 10.484 5.184 10.650 0.3194 -0.7824 1.0991 14494TIP3 OH2 55 6.454 11.575 2.538 0.3944 0.1877 -0.3378 14494TIP3 H1 56 6.515 11.592 2.467 0.4392 0.5766 -0.2103 14494TIP3 H2 57 6.395 11.650 2.537 1.6201 1.2351 1.3154 14495TIP3 OH2 58 3.696 9.387 5.095 0.7144 0.6435 -0.1571 14495TIP3 H1 59 3.675 9.301 5.060 0.8976 -0.0545 1.3507 14495TIP3 H2 60 3.770 9.371 5.153 2.0882 2.1833 -1.4082 14496TIP3 OH2 61 3.915 11.269 11.522 -0.1070 -0.0879 -0.1960 14496TIP3 H1 62 3.975 11.210 11.568 -0.3730 -0.7904 -0.7284 14496TIP3 H2 63 3.836 11.216 11.506 -0.7605 0.7317 0.2391 14497TIP3 OH2 64 4.795 2.056 10.908 -0.2403 0.1738 0.0679 14497TIP3 H1 65 4.747 1.992 10.855 -1.9351 0.2644 1.3976 14497TIP3 H2 66 4.822 2.006 10.986 1.8271 0.1502 -0.5920 14498TIP3 OH2 67 5.752 11.719 3.777 -0.7424 -0.4169 0.1686 14498TIP3 H1 68 5.813 11.646 3.788 -0.9571 -1.0341 -2.3221 14498TIP3 H2 69 5.676 11.694 3.830 1.0281 0.3948 3.3750 14499TIP3 OH2 70 1.361 4.557 1.656 -0.2164 -0.0360 0.4434 14499TIP3 H1 71 1.343 4.519 1.570 0.8728 1.0384 -0.2893 14499TIP3 H2 72 1.379 4.481 1.712 -1.8045 -0.8067 -0.0201 14500TIP3 OH2 73 10.946 7.373 1.960 -0.3151 0.2080 0.0703 14500TIP3 H1 74 11.011 7.309 1.988 0.2368 0.4080 -0.7122 14500TIP3 H2 75 10.866 7.348 2.006 0.7550 1.1395 2.6046 14501TIP3 OH2 76 0.904 4.138 11.687 0.1335 0.0578 -0.4048 14501TIP3 H1 77 0.940 4.226 11.702 -1.1466 0.4843 0.3387 14501TIP3 H2 78 0.919 4.122 11.594 1.6744 0.4466 -0.2482 14502TIP3 OH2 79 5.321 2.923 1.339 0.1193 0.3720 -0.0666 14502TIP3 H1 80 5.300 3.013 1.314 -1.6506 0.0307 0.0531 14502TIP3 H2 81 5.413 2.925 1.363 0.5330 1.7985 -1.6323 14503TIP3 OH2 82 11.320 1.312 0.425 0.1671 0.5018 0.5428 14503TIP3 H1 83 11.245 1.352 0.381 0.6546 1.0544 0.2124 14503TIP3 H2 84 11.395 1.365 0.399 0.8227 -0.5783 0.1352 14504TIP3 OH2 85 9.640 11.150 10.247 0.0141 0.1746 0.2085 14504TIP3 H1 86 9.720 11.201 10.254 0.0148 0.0924 0.9072 14504TIP3 H2 87 9.594 11.186 10.171 0.9882 -0.1849 -0.5684 14505TIP3 OH2 88 4.870 0.335 3.912 0.6550 -0.4251 0.2560 14505TIP3 H1 89 4.810 0.284 3.967 1.3547 -0.4850 0.9798 14505TIP3 H2 90 4.929 0.269 3.874 1.3595 -0.2032 0.9401 14506TIP3 OH2 91 8.868 10.306 4.517 0.1177 0.0383 0.7720 14506TIP3 H1 92 8.897 10.379 4.572 0.1328 0.1886 0.5624 14506TIP3 H2 93 8.782 10.332 4.486 -0.8354 -0.9476 2.4221 14507TIP3 OH2 94 6.989 4.992 9.755 -0.3576 0.0693 -0.3153 14507TIP3 H1 95 6.905 5.006 9.712 -1.2165 -1.4242 0.7861 14507TIP3 H2 96 6.984 4.903 9.789 1.9823 -0.3243 -0.8522 14508TIP3 OH2 97 6.923 10.859 10.685 0.5573 -0.2316 0.5737 14508TIP3 H1 98 7.004 10.908 10.701 0.9629 -1.1557 1.4421 14508TIP3 H2 99 6.856 10.905 10.736 0.3443 0.9598 -0.7005 14509TIP3 OH2 100 11.354 5.120 2.731 0.8903 -0.2663 -0.8425 14509TIP3 H1 101 11.401 5.148 2.653 0.4702 1.5374 -0.4832 14509TIP3 H2 102 11.416 5.133 2.803 0.7883 -0.5373 -0.7043 14510TIP3 OH2 103 4.112 8.140 0.771 -0.0142 -0.2803 0.2242 14510TIP3 H1 104 4.190 8.169 0.723 -0.2078 -1.1543 -0.6543 14510TIP3 H2 105 4.096 8.210 0.834 0.1077 1.0438 -1.1416 14511TIP3 OH2 106 10.763 9.336 4.139 -0.2884 -0.1044 0.0437 14511TIP3 H1 107 10.792 9.365 4.226 0.2209 0.5223 -0.3257 14511TIP3 H2 108 10.745 9.243 4.150 2.2038 -0.6316 0.2417 14512TIP3 OH2 109 6.386 6.347 3.966 -0.3731 0.1968 -0.1170 14512TIP3 H1 110 6.468 6.389 3.992 0.7647 -1.0251 -1.5263 14512TIP3 H2 111 6.388 6.261 4.007 0.1631 -0.6975 -1.9042 14513TIP3 OH2 112 11.073 8.659 10.144 -0.0619 -0.7868 -0.2009 14513TIP3 H1 113 11.089 8.678 10.051 -0.7485 -2.2165 -0.6359 14513TIP3 H2 114 11.159 8.634 10.177 0.5557 1.4241 0.0265 14514TIP3 OH2 115 8.645 10.882 0.880 -0.3176 -0.0709 0.5734 14514TIP3 H1 116 8.703 10.937 0.933 -1.1145 -0.7057 2.1683 14514TIP3 H2 117 8.686 10.795 0.884 -1.8482 -0.7939 2.6534 14515TIP3 OH2 118 0.252 1.121 10.514 -0.1493 -0.1614 -0.1510 14515TIP3 H1 119 0.312 1.109 10.588 -0.7403 -0.1734 0.3413 14515TIP3 H2 120 0.299 1.178 10.454 0.6113 -0.6997 -0.0784 14516TIP3 OH2 121 8.006 5.074 4.765 -0.1076 -0.1273 0.0987 14516TIP3 H1 122 8.099 5.056 4.782 -0.5472 -1.5250 1.1597 14516TIP3 H2 123 7.991 5.161 4.802 0.2942 -0.7874 1.8820 14517TIP3 OH2 124 6.239 8.846 11.074 0.3883 -0.3317 -0.0581 14517TIP3 H1 125 6.311 8.854 11.137 -0.7754 1.9271 1.0929 14517TIP3 H2 126 6.277 8.877 10.991 1.3321 -1.3338 -0.0337 14518TIP3 OH2 127 0.909 11.064 3.323 0.3626 0.1705 0.1630 14518TIP3 H1 128 0.840 11.019 3.274 2.5142 -1.0247 -2.0109 14518TIP3 H2 129 0.916 11.150 3.280 0.1188 0.3608 0.5019 14519TIP3 OH2 130 9.123 3.409 0.589 -0.1258 -0.3776 -0.3320 14519TIP3 H1 131 9.080 3.468 0.526 -1.5751 1.7132 2.4053 14519TIP3 H2 132 9.054 3.349 0.617 -0.5275 0.9190 1.6858 14520TIP3 OH2 133 10.761 4.207 8.526 -0.1839 -0.1975 0.0978 14520TIP3 H1 134 10.686 4.152 8.503 -0.9458 0.8174 0.0822 14520TIP3 H2 135 10.748 4.288 8.476 0.8187 0.0772 0.2482 14521TIP3 OH2 136 7.472 6.469 11.208 0.4302 0.0252 0.2646 14521TIP3 H1 137 7.444 6.556 11.237 0.1199 0.7860 -2.1279 14521TIP3 H2 138 7.565 6.465 11.231 0.3068 0.7224 0.9432 14522TIP3 OH2 139 1.115 10.371 3.327 -0.1165 0.0815 0.0032 14522TIP3 H1 140 1.036 10.403 3.283 0.2230 -1.9100 -2.2248 14522TIP3 H2 141 1.136 10.440 3.391 -2.6648 1.4503 -0.4852 14523TIP3 OH2 142 5.753 9.550 4.061 -0.0662 -0.1912 -0.1314 14523TIP3 H1 143 5.832 9.599 4.036 -0.6255 0.7511 -0.1014 14523TIP3 H2 144 5.750 9.556 4.156 -1.3035 1.6497 -0.2318 14524TIP3 OH2 145 4.373 0.223 4.120 0.1368 0.3624 -0.7002 14524TIP3 H1 146 4.284 0.256 4.133 -0.3768 -1.1951 -0.0082 14524TIP3 H2 147 4.369 0.176 4.037 -0.1894 -1.2394 0.1956 14525TIP3 OH2 148 0.113 1.719 3.433 0.3144 0.0781 0.2747 14525TIP3 H1 149 0.207 1.717 3.452 -0.0676 0.3358 2.3819 14525TIP3 H2 150 0.081 1.633 3.458 -0.3315 0.6574 1.5239 14526TIP3 OH2 151 0.570 1.140 0.155 -0.2240 -0.2260 0.2956 14526TIP3 H1 152 0.497 1.200 0.142 -0.1456 -0.3201 -0.6257 14526TIP3 H2 153 0.592 1.109 0.067 -0.6990 -2.1436 0.8175 14527TIP3 OH2 154 6.819 11.054 1.961 0.1218 -0.3045 -0.2046 14527TIP3 H1 155 6.894 11.026 2.012 0.5959 -0.6166 -1.0539 14527TIP3 H2 156 6.834 11.147 1.944 1.4265 -0.8194 -2.1761 14528TIP3 OH2 157 9.521 9.862 3.933 0.0576 0.3566 -0.2212 14528TIP3 H1 158 9.492 9.841 3.844 -0.0907 0.8669 -0.2978 14528TIP3 H2 159 9.582 9.934 3.921 0.5355 -0.0052 0.0370 14529TIP3 OH2 160 5.352 10.319 1.436 0.0040 0.1270 -0.7521 14529TIP3 H1 161 5.259 10.300 1.431 -0.1088 0.6852 -0.8366 14529TIP3 H2 162 5.387 10.292 1.351 -0.0875 -0.0652 -0.7268 14530TIP3 OH2 163 6.330 1.012 2.241 -0.8175 -0.0437 0.0541 14530TIP3 H1 164 6.412 0.963 2.234 -0.0243 1.1413 0.7712 14530TIP3 H2 165 6.279 0.964 2.307 -0.2696 -0.1961 0.3681 14531TIP3 OH2 166 1.802 7.803 0.971 0.1451 -0.2999 -0.0698 14531TIP3 H1 167 1.718 7.786 0.930 -0.2295 -0.4759 0.7568 14531TIP3 H2 168 1.809 7.898 0.975 -0.4759 -0.2809 0.7724 14532TIP3 OH2 169 7.461 2.846 12.023 0.1666 0.2830 0.0276 14532TIP3 H1 170 7.527 2.887 11.968 -1.9376 2.4125 -1.1107 14532TIP3 H2 171 7.415 2.785 11.965 1.2363 -1.4011 0.8793 14533TIP3 OH2 172 6.383 1.629 0.470 1.2098 -0.5171 -0.6377 14533TIP3 H1 173 6.309 1.649 0.528 0.7208 -1.2483 -0.9837 14533TIP3 H2 174 6.452 1.689 0.497 -0.4524 2.3529 -2.3052 14534TIP3 OH2 175 1.343 7.389 11.785 -0.3286 -0.0055 -0.0994 14534TIP3 H1 176 1.395 7.456 11.830 -0.8680 0.5789 -0.3239 14534TIP3 H2 177 1.402 7.314 11.777 0.2240 0.3718 0.3381 14535TIP3 OH2 178 7.761 8.796 11.463 -0.3177 0.1002 -0.4259 14535TIP3 H1 179 7.770 8.701 11.458 0.8787 0.1091 0.9746 14535TIP3 H2 180 7.695 8.817 11.397 -1.1832 -1.7746 -0.2313 14536TIP3 OH2 181 11.173 10.041 10.976 -0.5926 0.4471 0.3133 14536TIP3 H1 182 11.236 9.970 10.984 0.8181 1.5175 -0.7132 14536TIP3 H2 183 11.106 10.007 10.916 1.2726 0.6922 -2.0887 14537TIP3 OH2 184 11.867 2.993 12.308 0.2613 0.1801 -0.5965 14537TIP3 H1 185 11.810 3.034 12.243 -0.5141 0.1216 0.0230 14537TIP3 H2 186 11.845 3.037 12.390 -0.3348 -1.2005 0.0239 14538TIP3 OH2 187 1.725 7.828 3.580 0.1625 0.0261 -0.1906 14538TIP3 H1 188 1.702 7.824 3.673 -1.7725 -2.7885 -0.6491 14538TIP3 H2 189 1.647 7.796 3.535 1.8522 -0.9736 -2.6315 14539TIP3 OH2 190 9.866 10.739 12.341 -0.5270 0.1100 0.4250 14539TIP3 H1 191 9.860 10.655 12.297 -0.7435 0.3146 0.0579 14539TIP3 H2 192 9.919 10.722 12.419 0.5343 -0.0944 -0.3258 14540TIP3 OH2 193 10.685 5.701 2.319 -0.2273 0.2575 0.5675 14540TIP3 H1 194 10.654 5.615 2.346 -1.7911 0.8708 0.8546 14540TIP3 H2 195 10.638 5.763 2.375 -0.9863 1.4008 -1.2192 14541TIP3 OH2 196 0.206 2.716 10.498 -0.2163 -0.2565 0.6929 14541TIP3 H1 197 0.220 2.646 10.561 0.1103 -1.3235 -0.5322 14541TIP3 H2 198 0.269 2.784 10.522 0.1007 -0.7651 1.3178 14542TIP3 OH2 199 3.042 5.616 0.324 0.0811 0.8123 0.2185 14542TIP3 H1 200 3.051 5.606 0.229 -1.7880 0.4765 0.0334 14542TIP3 H2 201 3.123 5.582 0.360 -0.0949 -1.2179 -1.1701 14543TIP3 OH2 202 7.435 10.527 10.020 -0.1640 0.5548 0.0655 14543TIP3 H1 203 7.371 10.470 9.978 -0.1255 -0.1421 0.9365 14543TIP3 H2 204 7.500 10.467 10.057 0.1627 1.1892 0.5345 14544TIP3 OH2 205 7.883 3.001 12.751 0.4362 0.5390 0.4107 14544TIP3 H1 206 7.821 3.064 12.715 -0.7557 0.2533 1.8328 14544TIP3 H2 207 7.969 3.042 12.741 -0.0152 1.1593 -1.1673 14545TIP3 OH2 208 3.099 8.239 11.856 -0.0008 0.1550 -0.4505 14545TIP3 H1 209 3.052 8.238 11.773 0.6457 -0.4555 -0.8166 14545TIP3 H2 210 3.044 8.189 11.916 0.7206 -1.6187 -1.1972 14546TIP3 OH2 211 7.698 3.872 4.221 0.4034 -0.3328 -0.0063 14546TIP3 H1 212 7.657 3.809 4.280 0.0658 -0.9130 -0.8509 14546TIP3 H2 213 7.628 3.900 4.163 0.6786 0.4169 0.0105 14547TIP3 OH2 214 8.670 1.038 11.332 0.4602 0.6639 0.5147 14547TIP3 H1 215 8.755 1.015 11.295 0.3414 -1.4601 1.4316 14547TIP3 H2 216 8.673 1.007 11.422 -1.1816 0.8404 0.6717 14548TIP3 OH2 217 5.716 7.387 0.444 0.1807 -0.7645 0.2250 14548TIP3 H1 218 5.750 7.350 0.525 2.0252 -2.1929 -1.1318 14548TIP3 H2 219 5.774 7.461 0.425 -0.2121 -0.4672 0.1588 14549TIP3 OH2 220 7.902 1.905 10.353 -0.4317 -0.2236 -0.6014 14549TIP3 H1 221 7.963 1.839 10.322 0.5515 -0.0389 0.8369 14549TIP3 H2 222 7.952 1.956 10.417 -2.1078 -0.1305 0.7045 14550TIP3 OH2 223 2.502 1.459 9.667 0.2921 -0.1418 -0.3524 14550TIP3 H1 224 2.423 1.510 9.648 1.3638 1.0455 -1.9286 14550TIP3 H2 225 2.524 1.481 9.757 -0.3693 0.6671 -0.3747 14551TIP3 OH2 226 1.156 8.662 8.247 -0.2615 0.5939 0.3452 14551TIP3 H1 227 1.173 8.575 8.282 -0.9115 0.4693 0.3658 14551TIP3 H2 228 1.222 8.718 8.287 1.5495 -0.2589 -1.2986 14552TIP3 OH2 229 1.318 10.114 11.093 0.2702 0.5269 -0.1690 14552TIP3 H1 230 1.338 10.051 11.162 1.8337 0.9305 -0.2343 14552TIP3 H2 231 1.282 10.061 11.022 -2.7935 0.2473 1.4128 14553TIP3 OH2 232 5.463 8.382 8.668 -0.0445 0.0569 -0.2503 14553TIP3 H1 233 5.541 8.380 8.612 -1.1294 -1.4472 -1.8222 14553TIP3 H2 234 5.396 8.425 8.615 -1.1175 -1.4455 -0.1919 14554TIP3 OH2 235 4.501 3.347 12.385 -0.6549 -0.3056 0.2045 14554TIP3 H1 236 4.471 3.401 12.458 -0.8026 -1.6144 1.1391 14554TIP3 H2 237 4.533 3.267 12.425 -2.5501 -1.9049 -1.2392 14555TIP3 OH2 238 11.377 9.348 4.097 -0.7861 -0.5724 -0.1858 14555TIP3 H1 239 11.316 9.416 4.068 -1.9202 -1.8203 -0.8446 14555TIP3 H2 240 11.446 9.348 4.030 -0.7628 -0.0808 -0.1699 14556TIP3 OH2 241 2.993 3.448 8.220 0.4011 -0.2147 0.2202 14556TIP3 H1 242 3.010 3.354 8.220 -1.9449 -0.7069 -1.7050 14556TIP3 H2 243 2.921 3.459 8.283 1.7729 0.6096 1.7354 14557TIP3 OH2 244 7.011 9.835 1.834 -0.1025 -0.6062 -0.3471 14557TIP3 H1 245 6.994 9.762 1.894 -0.0596 0.0205 0.4397 14557TIP3 H2 246 7.098 9.817 1.799 1.2425 0.6029 2.1486 14558TIP3 OH2 247 11.529 8.618 4.343 0.0646 0.5558 0.3239 14558TIP3 H1 248 11.477 8.542 4.371 -0.0631 0.5921 0.1851 14558TIP3 H2 249 11.613 8.607 4.388 0.3132 -0.0621 -0.2710 14559TIP3 OH2 250 4.899 7.524 11.227 0.6890 0.6377 0.4345 14559TIP3 H1 251 4.895 7.619 11.242 -1.1754 0.2861 2.9102 14559TIP3 H2 252 4.942 7.515 11.142 -1.0305 3.8027 -0.9673 14560TIP3 OH2 253 1.265 2.675 8.741 0.3013 -0.6785 0.5368 14560TIP3 H1 254 1.356 2.695 8.765 0.1834 -0.9238 1.2028 14560TIP3 H2 255 1.212 2.727 8.802 -0.0213 0.2339 -0.4905 14561TIP3 OH2 256 6.014 4.927 12.590 0.6277 -0.2710 0.0060 14561TIP3 H1 257 6.029 4.832 12.583 -1.6753 -0.6814 -0.1099 14561TIP3 H2 258 6.056 4.963 12.512 0.3554 -1.3701 -0.6816 14562TIP3 OH2 259 4.685 3.796 9.173 0.6378 0.8106 -0.2123 14562TIP3 H1 260 4.685 3.821 9.266 0.1456 2.1305 -0.5456 14562TIP3 H2 261 4.756 3.847 9.135 0.4226 0.7604 -0.6833 14563TIP3 OH2 262 5.547 0.106 1.775 -0.7751 0.4893 -0.2122 14563TIP3 H1 263 5.633 0.147 1.763 -0.1975 -0.5378 0.2750 14563TIP3 H2 264 5.541 0.041 1.706 -1.5683 1.1795 -0.8076 14564TIP3 OH2 265 1.133 8.309 3.717 -0.9467 0.5675 -0.6242 14564TIP3 H1 266 1.128 8.252 3.640 -0.0881 0.2334 -0.4481 14564TIP3 H2 267 1.117 8.397 3.682 -0.3449 0.4480 -1.2395 14565TIP3 OH2 268 5.021 6.034 11.773 -0.1287 0.8780 0.0896 14565TIP3 H1 269 4.991 6.021 11.684 -1.5919 0.8705 0.5683 14565TIP3 H2 270 4.956 6.091 11.813 0.1089 0.2923 1.3730 14566TIP3 OH2 271 5.259 7.332 10.084 0.2084 0.6010 -0.3425 14566TIP3 H1 272 5.193 7.353 10.150 0.6410 -2.3788 1.1923 14566TIP3 H2 273 5.219 7.265 10.029 1.2394 0.2169 -0.6547 14567TIP3 OH2 274 4.562 1.076 4.198 -0.0919 0.5493 0.0331 14567TIP3 H1 275 4.606 1.099 4.280 1.5599 0.0281 -0.6709 14567TIP3 H2 276 4.630 1.036 4.145 -2.0778 -3.0745 -0.0390 14568TIP3 OH2 277 5.653 2.967 9.891 0.5830 0.0798 0.3741 14568TIP3 H1 278 5.644 2.883 9.846 -0.7244 0.3671 0.0568 14568TIP3 H2 279 5.747 2.985 9.891 0.7697 -0.8489 -0.5432 14569TIP3 OH2 280 10.974 0.700 11.144 0.4036 -0.2575 0.0196 14569TIP3 H1 281 10.980 0.787 11.182 0.4784 0.0710 -0.7377 14569TIP3 H2 282 10.924 0.712 11.064 0.4108 -0.9110 -0.0882 14570TIP3 OH2 283 4.119 0.209 3.330 -0.0934 0.1353 0.1845 14570TIP3 H1 284 4.126 0.198 3.236 1.6471 3.6370 -0.2703 14570TIP3 H2 285 4.135 0.122 3.366 -1.1747 -1.3753 -2.6885 14571TIP3 OH2 286 0.769 1.923 11.377 -0.2501 0.3359 -0.0715 14571TIP3 H1 287 0.814 1.863 11.435 -1.1524 -0.3019 -0.0090 14571TIP3 H2 288 0.813 2.007 11.390 1.6684 -0.4819 -0.8724 14572TIP3 OH2 289 8.963 4.494 10.245 -0.4528 0.6192 -0.2463 14572TIP3 H1 290 8.941 4.404 10.221 0.8829 -0.1077 1.0675 14572TIP3 H2 291 8.923 4.548 10.176 0.2592 -1.0696 -2.0715 14573TIP3 OH2 292 0.819 7.507 11.737 -0.1113 -0.3313 0.0015 14573TIP3 H1 293 0.774 7.423 11.748 0.3645 -0.3765 1.9051 14573TIP3 H2 294 0.852 7.505 11.647 -0.6228 -1.9135 -0.1805 14574TIP3 OH2 295 10.048 2.677 2.022 0.1362 -0.0583 0.8385 14574TIP3 H1 296 9.968 2.729 2.031 0.1690 -0.0322 0.9775 14574TIP3 H2 297 10.091 2.713 1.944 0.6417 0.7595 1.4850 14575TIP3 OH2 298 0.957 1.285 1.418 -0.2134 -0.0917 0.0724 14575TIP3 H1 299 0.870 1.318 1.398 0.1311 1.4514 0.9129 14575TIP3 H2 300 1.016 1.355 1.390 0.5201 0.3545 2.5050 14576TIP3 OH2 301 11.716 6.310 12.408 -0.5468 0.3910 -0.6619 14576TIP3 H1 302 11.693 6.403 12.415 -0.0371 0.4996 -0.3801 14576TIP3 H2 303 11.639 6.264 12.443 -0.3719 0.7484 0.2337 14577TIP3 OH2 304 9.316 11.648 11.176 -0.0015 -0.5233 -0.2163 14577TIP3 H1 305 9.405 11.627 11.148 0.1233 -1.6437 0.9314 14577TIP3 H2 306 9.327 11.702 11.254 -0.3472 2.7010 -2.2140 14578TIP3 OH2 307 1.295 2.508 10.085 0.3897 0.2859 -0.4377 14578TIP3 H1 308 1.221 2.451 10.061 0.7769 -0.2974 -0.2674 14578TIP3 H2 309 1.366 2.480 10.027 0.2866 1.3216 -1.0991 14579TIP3 OH2 310 0.563 5.260 8.753 0.5755 -0.2911 -0.0361 14579TIP3 H1 311 0.573 5.195 8.823 -0.0995 -0.7693 -0.3640 14579TIP3 H2 312 0.468 5.261 8.735 0.8601 -1.3457 -1.9891 14580TIP3 OH2 313 1.042 4.064 9.352 0.2474 -0.1785 -0.4785 14580TIP3 H1 314 1.091 4.057 9.270 -0.7751 -1.4774 -1.0207 14580TIP3 H2 315 1.001 4.150 9.348 2.7664 1.1786 0.2180 14581TIP3 OH2 316 6.858 0.540 2.809 -0.3816 0.0128 0.1180 14581TIP3 H1 317 6.814 0.456 2.818 0.9856 -0.6754 0.6047 14581TIP3 H2 318 6.867 0.571 2.899 1.0859 -0.3817 0.1266 14582TIP3 OH2 319 11.338 2.575 10.060 0.3175 -1.0513 -0.1309 14582TIP3 H1 320 11.256 2.539 10.026 -0.7229 1.2249 -0.2201 14582TIP3 H2 321 11.326 2.574 10.155 0.1604 -0.7000 -0.1442 14583TIP3 OH2 322 6.730 2.007 4.413 -0.2210 0.1805 0.0707 14583TIP3 H1 323 6.737 2.064 4.489 0.1521 -1.3417 1.2244 14583TIP3 H2 324 6.637 1.985 4.407 -0.1231 -0.4668 0.7107 14584TIP3 OH2 325 0.804 9.412 1.694 0.0121 0.3578 0.2937 14584TIP3 H1 326 0.834 9.457 1.616 2.2568 1.8538 1.8907 14584TIP3 H2 327 0.744 9.474 1.736 -1.3005 -0.4974 -0.2692 14585TIP3 OH2 328 10.574 5.221 3.195 0.2655 0.2342 0.3041 14585TIP3 H1 329 10.521 5.153 3.237 -0.7366 0.1256 -1.0586 14585TIP3 H2 330 10.630 5.174 3.134 0.9225 0.4787 0.7136 14586TIP3 OH2 331 5.754 9.779 12.231 0.1542 0.2377 -0.1837 14586TIP3 H1 332 5.688 9.735 12.177 -0.7282 -0.7882 1.6225 14586TIP3 H2 333 5.824 9.715 12.240 -0.7105 -0.5260 1.6679 14587TIP3 OH2 334 10.744 10.062 3.804 -0.0538 -0.3821 0.6861 14587TIP3 H1 335 10.772 10.121 3.733 0.4083 -1.6431 -0.2135 14587TIP3 H2 336 10.810 10.075 3.872 -1.0040 1.5254 1.3256 14588TIP3 OH2 337 10.405 5.295 3.973 0.2940 -0.3039 -0.0548 14588TIP3 H1 338 10.368 5.350 3.905 0.2375 -1.9321 -1.4032 14588TIP3 H2 339 10.333 5.239 4.002 0.5467 -0.2763 0.6681 14589TIP3 OH2 340 4.482 7.746 1.055 0.1602 0.0479 -0.4004 14589TIP3 H1 341 4.496 7.715 1.144 0.8598 0.4061 -0.3802 14589TIP3 H2 342 4.561 7.720 1.007 -0.8505 -1.5465 -1.3286 14590TIP3 OH2 343 2.116 4.915 2.375 -0.3199 -0.3312 -0.2846 14590TIP3 H1 344 2.102 4.821 2.366 0.2815 -0.3618 -1.0241 14590TIP3 H2 345 2.068 4.939 2.454 -1.4599 -1.0428 -0.7414 14591TIP3 OH2 346 5.366 10.770 0.504 -0.2249 -0.5903 -0.4596 14591TIP3 H1 347 5.284 10.809 0.473 0.2235 0.5535 -0.2390 14591TIP3 H2 348 5.392 10.711 0.433 -1.9965 -2.1278 0.1024 14592TIP3 OH2 349 9.755 0.304 1.246 0.3006 0.3851 0.0312 14592TIP3 H1 350 9.757 0.233 1.310 1.3529 0.1533 -0.2435 14592TIP3 H2 351 9.833 0.356 1.265 1.4228 -0.4726 -1.9142 14593TIP3 OH2 352 9.198 8.413 9.198 0.3497 0.4709 -0.4057 14593TIP3 H1 353 9.268 8.382 9.256 1.5735 1.2061 -1.4501 14593TIP3 H2 354 9.141 8.337 9.186 1.2548 -0.2897 0.0345 14594TIP3 OH2 355 6.030 9.616 4.013 -0.5737 -0.5396 -0.5315 14594TIP3 H1 356 6.090 9.582 4.079 0.4560 2.0310 -0.0333 14594TIP3 H2 357 6.061 9.579 3.930 1.2005 0.0406 -0.1706 14595TIP3 OH2 358 11.715 1.310 3.027 0.2052 0.0983 0.2511 14595TIP3 H1 359 11.795 1.274 2.989 -0.8211 -1.8630 -0.2189 14595TIP3 H2 360 11.668 1.348 2.953 0.2601 0.3878 0.3624 14596TIP3 OH2 361 1.861 0.900 10.961 -0.1571 0.0178 0.1894 14596TIP3 H1 362 1.834 0.858 11.043 -0.8100 0.9647 0.4755 14596TIP3 H2 363 1.883 0.989 10.987 3.5846 -0.7099 0.0451 14597TIP3 OH2 364 6.620 6.387 1.509 0.2974 0.3276 -0.8296 14597TIP3 H1 365 6.607 6.415 1.419 0.7092 0.8400 -0.7305 14597TIP3 H2 366 6.539 6.414 1.554 0.2498 0.4076 -0.9631 14598TIP3 OH2 367 4.651 4.348 8.269 -0.4057 0.0856 0.2547 14598TIP3 H1 368 4.745 4.332 8.260 -0.2827 0.5739 0.6378 14598TIP3 H2 369 4.632 4.414 8.202 -0.7868 -1.1470 -0.8842 14599TIP3 OH2 370 2.967 7.601 2.527 -0.4920 0.2177 -0.0892 14599TIP3 H1 371 2.963 7.666 2.597 0.4536 -1.0904 1.2498 14599TIP3 H2 372 2.994 7.520 2.571 0.8041 -0.5086 -2.0817 14600TIP3 OH2 373 11.768 11.073 10.480 -0.1732 -0.1534 0.3949 14600TIP3 H1 374 11.779 11.064 10.575 -0.4907 0.2774 0.4702 14600TIP3 H2 375 11.821 11.149 10.457 0.0239 -0.3460 0.1991 14601TIP3 OH2 376 8.453 11.162 7.691 -0.0211 -0.2469 -0.4665 14601TIP3 H1 377 8.414 11.079 7.722 -0.2655 0.2648 0.6618 14601TIP3 H2 378 8.529 11.174 7.748 -1.0474 1.2296 0.6585 14602TIP3 OH2 379 11.746 2.656 11.051 0.5273 -0.0998 0.4594 14602TIP3 H1 380 11.701 2.740 11.060 0.8928 0.1326 0.1087 14602TIP3 H2 381 11.819 2.673 10.993 1.2285 -0.4282 1.2285 14603TIP3 OH2 382 0.282 10.906 12.314 0.0588 -0.2002 0.0352 14603TIP3 H1 383 0.216 10.886 12.248 1.2460 -1.3552 -0.8323 14603TIP3 H2 384 0.232 10.916 12.395 -1.3484 0.5792 -0.8746 14604TIP3 OH2 385 2.003 2.564 0.776 0.0385 -0.1594 0.3247 14604TIP3 H1 386 2.038 2.475 0.782 -4.2099 -1.9976 1.4619 14604TIP3 H2 387 1.981 2.587 0.867 0.6114 1.9093 -0.0129 14605TIP3 OH2 388 4.077 5.198 9.052 0.0469 0.3616 0.5753 14605TIP3 H1 389 4.007 5.187 8.988 0.9802 -0.6737 -0.3096 14605TIP3 H2 390 4.032 5.209 9.136 -1.1729 -0.1233 -0.0020 14606TIP3 OH2 391 5.870 7.722 11.012 0.1724 -0.3413 0.1462 14606TIP3 H1 392 5.825 7.723 10.928 -0.0730 -0.8337 0.2683 14606TIP3 H2 393 5.879 7.814 11.036 -0.4005 -0.2285 -0.0730 14607TIP3 OH2 394 8.371 1.367 11.732 0.1181 0.2860 0.3653 14607TIP3 H1 395 8.368 1.397 11.641 2.2825 -1.3357 -0.3399 14607TIP3 H2 396 8.448 1.311 11.735 -0.1023 0.0299 3.1537 14608TIP3 OH2 397 7.057 1.736 11.676 0.4862 -0.1190 0.3641 14608TIP3 H1 398 7.058 1.818 11.726 -0.2266 -0.5082 1.0368 14608TIP3 H2 399 7.022 1.761 11.590 -0.4144 0.1694 0.8011 14609TIP3 OH2 400 3.559 1.213 11.403 0.0268 -0.1566 0.2684 14609TIP3 H1 401 3.628 1.222 11.469 1.0942 -0.5312 -0.7409 14609TIP3 H2 402 3.596 1.255 11.325 -0.1793 -1.7973 -0.7661 14610TIP3 OH2 403 7.160 6.898 2.875 -0.5477 -0.2708 -0.1944 14610TIP3 H1 404 7.223 6.959 2.836 0.1689 0.3700 1.8173 14610TIP3 H2 405 7.205 6.813 2.874 -0.5955 -0.2877 -0.8865 14611TIP3 OH2 406 4.565 7.913 2.056 0.1284 -0.1221 0.5745 14611TIP3 H1 407 4.530 7.985 2.108 1.5891 0.0881 1.3180 14611TIP3 H2 408 4.615 7.956 1.986 -0.7512 -0.4169 -0.2555 14612TIP3 OH2 409 2.400 8.136 11.928 -0.6263 0.2269 0.1153 14612TIP3 H1 410 2.408 8.106 12.018 0.5729 1.0342 0.3019 14612TIP3 H2 411 2.464 8.207 11.920 -0.0218 -0.4478 -1.6285 14613TIP3 OH2 412 8.076 5.344 3.446 -0.2140 -0.0812 1.0389 14613TIP3 H1 413 8.161 5.386 3.456 1.5653 -3.5167 2.0076 14613TIP3 H2 414 8.052 5.317 3.534 -0.8251 -1.7652 0.3918 14614TIP3 OH2 415 11.239 5.601 9.179 -0.2407 -0.4778 0.1093 14614TIP3 H1 416 11.219 5.584 9.087 -0.2661 0.2815 -0.0341 14614TIP3 H2 417 11.253 5.514 9.217 -0.0052 -0.7912 -0.6592 14615TIP3 OH2 418 11.838 10.538 9.760 0.0136 0.1191 -0.1160 14615TIP3 H1 419 11.883 10.505 9.683 0.7803 1.9432 -0.4969 14615TIP3 H2 420 11.836 10.463 9.820 -0.8110 -1.4051 -1.9424 14616TIP3 OH2 421 4.464 7.221 1.199 -0.2828 -0.1541 -0.5402 14616TIP3 H1 422 4.550 7.262 1.191 1.5346 -3.6468 -1.0895 14616TIP3 H2 423 4.463 7.183 1.286 -2.2525 1.5722 0.2779 14617TIP3 OH2 424 7.375 3.536 12.633 -0.1231 0.0045 0.2965 14617TIP3 H1 425 7.346 3.519 12.544 0.3209 -1.3295 0.3812 14617TIP3 H2 426 7.465 3.565 12.625 0.2720 -1.1364 0.3427 14618TIP3 OH2 427 4.355 2.460 2.679 0.6361 -0.2056 -0.3451 14618TIP3 H1 428 4.283 2.403 2.705 -1.0322 1.5473 -0.8868 14618TIP3 H2 429 4.393 2.418 2.602 -1.0184 -0.2706 -1.1624 14619TIP3 OH2 430 10.013 0.716 2.484 -0.2186 0.1414 0.5670 14619TIP3 H1 431 9.981 0.689 2.398 -1.2880 0.3290 0.8920 14619TIP3 H2 432 10.105 0.689 2.485 -0.4963 -0.8953 -0.1916 14620TIP3 OH2 433 9.073 4.968 1.899 0.3908 -0.0658 -0.2680 14620TIP3 H1 434 9.088 4.952 1.992 -0.0773 0.9581 0.0074 14620TIP3 H2 435 8.998 4.913 1.877 -1.3824 1.8139 0.7218 14621TIP3 OH2 436 5.205 7.060 4.499 0.6545 -0.0743 0.1711 14621TIP3 H1 437 5.138 7.087 4.562 -0.4855 -0.1622 -0.9344 14621TIP3 H2 438 5.225 6.970 4.523 -3.1637 -1.8251 -2.1538 14622TIP3 OH2 439 3.029 8.696 3.970 0.3646 0.4968 0.7748 14622TIP3 H1 440 3.123 8.710 3.985 1.0380 -0.6868 -1.8229 14622TIP3 H2 441 3.001 8.773 3.921 -0.0440 0.8391 1.5329 14623TIP3 OH2 442 6.089 1.580 9.732 0.1593 -0.2177 0.5055 14623TIP3 H1 443 6.164 1.538 9.690 0.9717 0.3980 1.2825 14623TIP3 H2 444 6.125 1.661 9.769 -1.2149 0.8043 -0.3407 14624TIP3 OH2 445 3.257 3.952 10.136 -0.6368 0.0551 -0.2579 14624TIP3 H1 446 3.195 3.889 10.172 -1.0957 -0.4184 -1.7970 14624TIP3 H2 447 3.293 3.909 10.059 -0.1356 1.2466 -0.7135 14625TIP3 OH2 448 2.576 1.305 2.488 0.1551 -0.5588 -0.1960 14625TIP3 H1 449 2.497 1.335 2.533 1.4069 -0.8594 2.3775 14625TIP3 H2 450 2.607 1.381 2.440 -0.1840 0.4153 1.0774 14626TIP3 OH2 451 2.817 11.589 2.048 -0.6044 -0.0726 -0.0581 14626TIP3 H1 452 2.784 11.575 1.959 -0.4393 0.0504 -0.1403 14626TIP3 H2 453 2.898 11.537 2.053 0.2324 1.1356 -0.5025 14627TIP3 OH2 454 3.054 6.178 9.645 0.7353 -0.0889 -0.2945 14627TIP3 H1 455 3.093 6.091 9.652 -0.3796 -0.7867 -1.9795 14627TIP3 H2 456 3.093 6.215 9.566 -1.0833 -0.3562 -1.3736 14628TIP3 OH2 457 5.960 10.326 10.860 -0.2177 0.3146 -0.6374 14628TIP3 H1 458 5.956 10.383 10.937 -0.8503 -0.6338 0.0615 14628TIP3 H2 459 6.053 10.317 10.841 -0.0065 -0.0311 0.4880 14629TIP3 OH2 460 11.297 5.329 3.849 0.2979 -0.3400 0.3583 14629TIP3 H1 461 11.354 5.324 3.925 -0.3998 0.4941 0.9571 14629TIP3 H2 462 11.260 5.417 3.853 2.7710 1.0544 -2.7866 14630TIP3 OH2 463 5.149 10.195 12.360 -0.0880 0.5405 0.0170 14630TIP3 H1 464 5.134 10.145 12.280 0.5252 -0.2840 0.4068 14630TIP3 H2 465 5.242 10.219 12.356 0.2534 -0.5266 1.0382 14631TIP3 OH2 466 0.241 2.379 3.801 -0.0427 -0.0192 0.1330 14631TIP3 H1 467 0.151 2.356 3.779 -0.2325 1.4267 -0.7759 14631TIP3 H2 468 0.241 2.386 3.897 0.2082 -4.1147 0.5725 14632TIP3 OH2 469 3.239 6.205 12.940 -0.0491 -0.2205 0.8317 14632TIP3 H1 470 3.271 6.181 12.853 0.4406 -2.6876 1.6141 14632TIP3 H2 471 3.317 6.236 12.986 -0.1950 0.5128 0.5999 14633TIP3 OH2 472 8.508 2.400 0.727 -0.2007 0.1987 -0.2337 14633TIP3 H1 473 8.527 2.310 0.702 -0.4814 1.0328 -4.1853 14633TIP3 H2 474 8.587 2.429 0.773 -0.1092 -2.0044 1.1280 14634TIP3 OH2 475 2.405 2.978 3.826 0.6666 -0.2249 0.1600 14634TIP3 H1 476 2.413 2.887 3.855 -0.4487 0.1519 1.8201 14634TIP3 H2 477 2.484 3.020 3.860 0.2724 -0.1964 1.0869 14635TIP3 OH2 478 10.696 0.142 3.664 -0.0813 -0.5564 0.1546 14635TIP3 H1 479 10.727 0.057 3.697 1.7776 -0.4233 -1.1295 14635TIP3 H2 480 10.687 0.129 3.570 -0.3866 0.5054 0.0294 14636TIP3 OH2 481 3.567 3.603 0.204 0.8157 -0.0016 -0.0820 14636TIP3 H1 482 3.522 3.521 0.225 -0.1823 0.0277 -1.9099 14636TIP3 H2 483 3.644 3.576 0.154 1.3640 0.1086 0.6868 14637TIP3 OH2 484 11.264 8.375 9.426 -0.2804 0.0081 -0.6112 14637TIP3 H1 485 11.202 8.331 9.483 0.7495 -1.3657 -0.5094 14637TIP3 H2 486 11.330 8.411 9.485 0.0340 -0.1780 -0.8494 14638TIP3 OH2 487 11.412 8.818 2.502 -0.5517 -0.3140 0.1983 14638TIP3 H1 488 11.334 8.845 2.453 1.2316 2.0181 -1.6216 14638TIP3 H2 489 11.407 8.867 2.584 -1.1477 -0.4225 0.2292 14639TIP3 OH2 490 11.005 6.341 0.216 0.2507 0.1964 -0.3651 14639TIP3 H1 491 11.082 6.394 0.239 -0.6391 1.5225 -0.3092 14639TIP3 H2 492 10.938 6.406 0.194 -0.4971 -0.9418 -1.5967 14640TIP3 OH2 493 11.004 11.723 12.229 0.5302 -0.2489 0.4993 14640TIP3 H1 494 11.077 11.709 12.169 0.9313 -0.6406 1.0651 14640TIP3 H2 495 11.036 11.786 12.293 0.2762 -0.2066 0.5886 14641TIP3 OH2 496 2.018 11.507 3.788 -0.0076 -0.0439 0.2403 14641TIP3 H1 497 2.086 11.442 3.769 -0.0326 0.1594 -0.5647 14641TIP3 H2 498 2.003 11.551 3.705 -0.8663 0.1705 0.5026 14642TIP3 OH2 499 1.266 3.627 9.699 -0.5795 0.2552 -0.4929 14642TIP3 H1 500 1.265 3.622 9.794 -0.0314 -0.5348 -0.5208 14642TIP3 H2 501 1.204 3.698 9.678 -5.0766 -2.9974 0.2383 14643TIP3 OH2 502 1.203 0.209 4.281 -0.3706 0.2666 -0.5170 14643TIP3 H1 503 1.265 0.151 4.324 0.3592 -0.8387 -2.8949 14643TIP3 H2 504 1.248 0.293 4.275 -0.4168 0.3915 0.6267 14644TIP3 OH2 505 5.564 11.357 3.282 0.1330 0.1004 0.1261 14644TIP3 H1 506 5.524 11.290 3.336 2.5366 -0.5042 1.3091 14644TIP3 H2 507 5.497 11.424 3.272 -2.3642 -2.4125 -1.1333 14645TIP3 OH2 508 8.038 1.419 3.082 0.0445 0.5025 -0.2705 14645TIP3 H1 509 7.944 1.431 3.090 -0.0310 -0.7404 1.2057 14645TIP3 H2 510 8.048 1.348 3.019 -0.0975 -0.3020 0.5887 14646TIP3 OH2 511 5.736 7.622 1.169 0.2767 0.2357 0.2631 14646TIP3 H1 512 5.755 7.707 1.208 -0.0749 -0.4950 2.1356 14646TIP3 H2 513 5.640 7.620 1.163 0.3168 0.2398 -0.4320 14647TIP3 OH2 514 10.594 9.591 10.547 -1.2038 0.3053 0.5573 14647TIP3 H1 515 10.549 9.648 10.609 -2.7033 0.3954 -0.5802 14647TIP3 H2 516 10.526 9.561 10.487 -0.1176 -1.2197 0.0156 14648TIP3 OH2 517 0.643 8.975 10.513 0.2349 0.2386 0.4635 14648TIP3 H1 518 0.633 9.000 10.605 0.2178 2.2911 -0.0417 14648TIP3 H2 519 0.555 8.950 10.485 0.0325 0.6197 0.7464 14649TIP3 OH2 520 7.488 5.411 0.248 0.5223 0.7413 -0.0615 14649TIP3 H1 521 7.526 5.498 0.239 1.8214 0.2575 0.5454 14649TIP3 H2 522 7.502 5.388 0.340 1.5263 -0.7027 -0.5530 14650TIP3 OH2 523 2.826 9.405 1.686 -0.5187 0.0669 -0.2903 14650TIP3 H1 524 2.905 9.389 1.736 -0.5411 1.4532 0.2261 14650TIP3 H2 525 2.847 9.374 1.598 0.6989 0.6687 -0.2304 14651TIP3 OH2 526 4.079 4.126 3.597 0.1697 0.4418 -0.2478 14651TIP3 H1 527 4.169 4.106 3.573 -0.3364 0.8228 -2.7069 14651TIP3 H2 528 4.080 4.218 3.622 0.4627 0.4526 -0.2985 14652TIP3 OH2 529 6.422 10.592 12.300 0.0086 0.1497 0.6973 14652TIP3 H1 530 6.365 10.553 12.366 -1.0045 -0.9069 -0.7385 14652TIP3 H2 531 6.495 10.530 12.293 0.2137 0.3605 0.9555 14653TIP3 OH2 532 9.797 10.850 10.259 0.9240 0.4920 0.3517 14653TIP3 H1 533 9.728 10.828 10.196 1.5586 -0.5618 -0.0166 14653TIP3 H2 534 9.772 10.935 10.293 0.7475 1.3082 -1.6396 14654TIP3 OH2 535 2.711 10.234 2.317 0.0598 -0.6818 0.2633 14654TIP3 H1 536 2.757 10.167 2.367 0.9901 0.8393 1.5495 14654TIP3 H2 537 2.620 10.228 2.346 0.5662 0.1321 2.1990 14655TIP3 OH2 538 2.804 0.167 9.321 -0.0215 -0.1925 0.3048 14655TIP3 H1 539 2.879 0.225 9.305 0.6806 -1.2145 -0.2380 14655TIP3 H2 540 2.836 0.080 9.299 -0.0547 -1.3188 3.9978 14656TIP3 OH2 541 7.974 9.257 10.706 -0.2146 -0.3951 -0.0254 14656TIP3 H1 542 7.925 9.254 10.624 -1.1687 -2.9729 0.5389 14656TIP3 H2 543 8.065 9.248 10.679 -0.3282 0.7618 -0.8836 14657TIP3 OH2 544 9.234 9.654 2.824 -0.6204 0.0779 -0.2206 14657TIP3 H1 545 9.226 9.685 2.915 -1.1932 1.4096 -0.7042 14657TIP3 H2 546 9.187 9.571 2.824 -0.0219 -0.2956 0.8523 14658TIP3 OH2 547 3.721 5.383 11.015 -0.8086 0.2330 0.6120 14658TIP3 H1 548 3.628 5.360 11.018 -1.0084 1.0715 1.6087 14658TIP3 H2 549 3.736 5.409 10.924 -1.5548 0.0999 0.4382 14659TIP3 OH2 550 8.836 4.410 1.313 0.2014 0.1465 -0.5552 14659TIP3 H1 551 8.750 4.369 1.303 0.1253 0.3252 -0.6378 14659TIP3 H2 552 8.817 4.496 1.352 0.2625 0.5650 -1.4298 14660TIP3 OH2 553 2.410 9.620 2.647 0.1851 -0.3671 0.2261 14660TIP3 H1 554 2.375 9.533 2.627 -0.3084 -0.0596 -0.2923 14660TIP3 H2 555 2.505 9.606 2.655 0.1438 -0.9087 -0.1220 14661TIP3 OH2 556 8.361 4.916 11.398 -0.0365 0.1157 0.1443 14661TIP3 H1 557 8.292 4.916 11.464 0.1787 0.8329 0.3862 14661TIP3 H2 558 8.414 4.840 11.418 -0.0215 0.2844 0.7564 14662TIP3 OH2 559 9.276 2.433 10.533 0.0726 -0.0605 -0.1095 14662TIP3 H1 560 9.329 2.461 10.608 0.0092 1.2844 -0.5382 14662TIP3 H2 561 9.281 2.506 10.472 -0.6284 -0.7636 -1.0336 14663TIP3 OH2 562 7.134 8.261 11.919 -0.2115 0.2692 -0.0375 14663TIP3 H1 563 7.038 8.257 11.915 -0.1931 -0.7133 0.2333 14663TIP3 H2 564 7.154 8.253 12.013 0.1714 -0.9724 -0.2051 14664TIP3 OH2 565 8.034 8.428 8.819 -0.1375 0.0577 -0.1082 14664TIP3 H1 566 8.040 8.478 8.737 -0.6974 -1.5428 -1.1703 14664TIP3 H2 567 8.078 8.345 8.799 -0.6688 -0.5273 1.0842 14665TIP3 OH2 568 9.982 1.068 11.387 -0.0785 0.2481 0.0585 14665TIP3 H1 569 9.970 1.059 11.292 -0.9692 1.7037 0.0045 14665TIP3 H2 570 10.035 0.993 11.411 0.9594 0.3368 -1.7464 14666TIP3 OH2 571 4.344 1.154 8.498 0.1217 -0.2283 0.6878 14666TIP3 H1 572 4.309 1.190 8.417 0.9326 -0.2982 0.2993 14666TIP3 H2 573 4.287 1.190 8.567 -3.3957 -3.5385 -0.1325 14667TIP3 OH2 574 11.612 8.549 3.277 -0.0252 0.2142 0.3325 14667TIP3 H1 575 11.560 8.589 3.207 0.3707 0.4610 0.1768 14667TIP3 H2 576 11.603 8.609 3.351 0.9729 0.8672 -0.0547 14668TIP3 OH2 577 1.056 7.451 9.917 -0.0741 0.0320 -0.0280 14668TIP3 H1 578 0.973 7.474 9.875 -0.4350 -1.0009 0.1042 14668TIP3 H2 579 1.045 7.361 9.945 1.8465 -0.8724 -1.9048 14669TIP3 OH2 580 10.916 11.616 2.608 0.8339 0.3270 0.5381 14669TIP3 H1 581 10.901 11.525 2.581 4.1790 -0.5907 1.3021 14669TIP3 H2 582 10.838 11.638 2.659 -0.9043 -1.4194 -1.1551 14670TIP3 OH2 583 1.179 11.261 8.906 0.1470 0.1602 0.1627 14670TIP3 H1 584 1.164 11.336 8.848 -0.0102 1.1547 1.4587 14670TIP3 H2 585 1.272 11.243 8.898 0.5189 1.5384 1.0413 14671TIP3 OH2 586 1.451 1.400 8.139 0.0641 -0.5420 0.3084 14671TIP3 H1 587 1.425 1.439 8.056 2.8920 0.3044 -0.2976 14671TIP3 H2 588 1.450 1.472 8.201 -2.0843 -1.1812 1.0844 14672TIP3 OH2 589 10.236 2.812 3.994 0.1968 -0.1729 0.4335 14672TIP3 H1 590 10.258 2.903 3.973 -2.1636 0.1878 -0.8430 14672TIP3 H2 591 10.223 2.771 3.908 -0.9743 -1.1020 1.0313 14673TIP3 OH2 592 3.531 3.404 11.886 0.2415 0.8989 0.5232 14673TIP3 H1 593 3.585 3.336 11.845 1.3152 0.3557 2.6956 14673TIP3 H2 594 3.561 3.486 11.846 -0.3525 0.2367 -1.3807 14674TIP3 OH2 595 10.229 6.502 10.906 0.4811 0.1425 -0.0681 14674TIP3 H1 596 10.247 6.408 10.915 -0.1226 0.1328 1.2190 14674TIP3 H2 597 10.144 6.506 10.862 0.1992 0.0659 0.4630 14675TIP3 OH2 598 1.063 9.727 11.142 0.1572 -0.6137 -0.1081 14675TIP3 H1 599 1.110 9.717 11.059 -0.8360 -2.5148 -0.5066 14675TIP3 H2 600 0.971 9.739 11.115 0.1186 1.2397 0.6937 14676TIP3 OH2 601 5.918 7.424 10.381 -0.5741 0.1703 0.1015 14676TIP3 H1 602 5.944 7.448 10.470 -1.3243 1.1621 0.0780 14676TIP3 H2 603 5.922 7.329 10.379 -0.2195 0.1558 1.0959 14677TIP3 OH2 604 11.253 1.200 1.201 -0.5849 -0.7216 -0.3430 14677TIP3 H1 605 11.347 1.219 1.205 -0.3403 -1.9251 0.3933 14677TIP3 H2 606 11.211 1.283 1.222 0.3635 -0.4748 0.7401 14678TIP3 OH2 607 4.074 8.985 0.713 -0.6995 -0.2453 -0.1007 14678TIP3 H1 608 3.998 9.031 0.748 -1.3604 -0.9747 -0.5373 14678TIP3 H2 609 4.097 9.033 0.634 -1.4740 -0.7149 -0.6300 14679TIP3 OH2 610 8.767 1.164 2.083 0.1801 0.5976 -0.0490 14679TIP3 H1 611 8.771 1.206 1.997 1.5262 0.4072 -0.1005 14679TIP3 H2 612 8.846 1.110 2.087 -0.4484 -0.2996 0.8540 14680TIP3 OH2 613 6.702 7.280 11.196 -0.1332 0.6448 0.1343 14680TIP3 H1 614 6.649 7.220 11.144 0.2239 -0.2172 0.7269 14680TIP3 H2 615 6.639 7.330 11.248 -0.3769 -1.6927 2.2634 14681TIP3 OH2 616 8.759 6.392 10.354 -0.2737 0.1726 -0.0144 14681TIP3 H1 617 8.803 6.337 10.289 0.5501 0.2392 0.4855 14681TIP3 H2 618 8.828 6.442 10.395 -0.7875 0.1567 0.9020 14682TIP3 OH2 619 8.978 2.586 10.959 0.0137 -0.1305 -0.2200 14682TIP3 H1 620 8.906 2.592 11.022 0.1297 0.2866 -0.1246 14682TIP3 H2 621 9.048 2.639 10.997 -0.1191 0.5996 -0.9621 14683TIP3 OH2 622 9.893 5.268 2.882 1.2811 -0.0941 -0.2344 14683TIP3 H1 623 9.847 5.294 2.962 1.0236 -0.2895 -0.3157 14683TIP3 H2 624 9.889 5.346 2.826 0.4732 -0.3060 -0.4947 14684TIP3 OH2 625 9.453 8.895 11.391 0.1354 -0.3565 0.0363 14684TIP3 H1 626 9.501 8.858 11.317 -1.2196 -1.4649 -0.3244 14684TIP3 H2 627 9.390 8.827 11.415 -0.1323 0.3913 1.5721 14685TIP3 OH2 628 11.585 8.446 10.095 0.2896 -0.1905 0.1248 14685TIP3 H1 629 11.573 8.415 10.185 2.0596 -0.5011 0.2721 14685TIP3 H2 630 11.667 8.494 10.096 -0.2969 0.9171 -1.0645 14686TIP3 OH2 631 1.088 6.637 2.690 -0.3125 -0.3055 0.2931 14686TIP3 H1 632 1.127 6.594 2.614 2.2128 -1.4626 2.1006 14686TIP3 H2 633 1.132 6.722 2.694 0.5475 -0.7636 1.1239 14687TIP3 OH2 634 3.489 10.466 1.339 0.7932 0.1584 -0.0942 14687TIP3 H1 635 3.467 10.559 1.332 0.0666 0.0785 0.7974 14687TIP3 H2 636 3.409 10.426 1.374 1.6436 -0.5155 1.1436 14688TIP3 OH2 637 9.401 7.780 8.133 -0.1030 -0.5869 -0.3029 14688TIP3 H1 638 9.344 7.729 8.190 0.1609 -3.1838 -2.1858 14688TIP3 H2 639 9.489 7.746 8.150 0.4563 0.8984 0.0020 14689TIP3 OH2 640 2.890 11.102 2.572 -0.4787 0.0957 -0.2256 14689TIP3 H1 641 2.834 11.114 2.495 0.0470 -0.7848 -0.7602 14689TIP3 H2 642 2.942 11.024 2.552 1.7032 1.4683 -0.1920 14690TIP3 OH2 643 6.756 3.357 10.326 -0.0950 0.3430 -0.7100 14690TIP3 H1 644 6.791 3.325 10.243 -1.3928 -1.7189 -0.5332 14690TIP3 H2 645 6.662 3.366 10.310 -0.2596 0.6085 0.3409 14691TIP3 OH2 646 5.860 10.585 0.493 0.1126 0.6412 -0.4979 14691TIP3 H1 647 5.862 10.492 0.516 4.5398 0.4817 -0.5291 14691TIP3 H2 648 5.911 10.590 0.412 -2.3810 2.9055 -2.0898 14692TIP3 OH2 649 10.029 8.696 9.478 0.0535 -0.9753 0.1126 14692TIP3 H1 650 10.043 8.779 9.525 0.1804 -1.1275 0.3439 14692TIP3 H2 651 9.955 8.656 9.524 0.0357 -1.0222 0.0421 14693TIP3 OH2 652 8.529 3.446 3.182 0.0974 -0.5586 -0.2919 14693TIP3 H1 653 8.485 3.378 3.233 -0.9429 0.8740 0.8197 14693TIP3 H2 654 8.459 3.484 3.128 1.0545 -1.6452 -2.4455 14694TIP3 OH2 655 3.681 8.641 9.037 -0.4256 -0.1663 0.2158 14694TIP3 H1 656 3.748 8.623 8.971 -0.1439 0.4218 0.3404 14694TIP3 H2 657 3.701 8.729 9.069 -0.2177 -0.6498 1.4925 14695TIP3 OH2 658 10.118 1.736 9.240 -0.6020 -0.7730 -0.2882 14695TIP3 H1 659 10.046 1.760 9.181 -0.5466 0.7892 0.2474 14695TIP3 H2 660 10.168 1.817 9.251 1.2772 -1.8233 -0.6540 14696TIP3 OH2 661 3.597 9.434 0.730 0.3548 0.7591 -0.4484 14696TIP3 H1 662 3.569 9.342 0.729 -0.3369 0.9648 -1.9796 14696TIP3 H2 663 3.517 9.484 0.739 0.8621 1.2367 2.2824 14697TIP3 OH2 664 4.356 0.847 8.144 -0.1953 0.4581 -0.3611 14697TIP3 H1 665 4.338 0.762 8.185 -1.0426 1.0949 0.6440 14697TIP3 H2 666 4.451 0.854 8.143 -0.1420 -0.0350 0.5331 14698TIP3 OH2 667 8.398 3.085 1.472 0.1408 -0.4113 0.1679 14698TIP3 H1 668 8.346 3.157 1.436 1.3616 0.4405 0.0200 14698TIP3 H2 669 8.419 3.113 1.561 1.7243 0.0822 -0.3158 14699TIP3 OH2 670 11.115 4.923 2.207 -0.2477 -0.0293 0.0770 14699TIP3 H1 671 11.059 4.989 2.247 2.9793 2.6998 0.5031 14699TIP3 H2 672 11.170 4.891 2.278 1.3940 0.3307 -0.9743 14700TIP3 OH2 673 2.497 6.590 3.385 -0.2911 -0.1125 0.0115 14700TIP3 H1 674 2.510 6.592 3.290 -0.8460 0.3924 -0.0575 14700TIP3 H2 675 2.500 6.682 3.411 1.3155 -0.3131 0.6932 14701TIP3 OH2 676 1.118 2.690 0.392 -0.1563 -0.4595 0.2224 14701TIP3 H1 677 1.149 2.600 0.404 -1.6786 -0.9321 0.9488 14701TIP3 H2 678 1.158 2.739 0.464 2.0570 -0.1355 -1.1637 14702TIP3 OH2 679 2.815 11.887 0.341 -0.2219 0.3217 0.4462 14702TIP3 H1 680 2.867 11.846 0.272 -1.3893 -1.3654 0.4963 14702TIP3 H2 681 2.825 11.981 0.327 3.3749 0.1163 0.9280 14703TIP3 OH2 682 0.980 4.945 1.123 0.0792 0.1233 -0.3400 14703TIP3 H1 683 1.004 5.031 1.089 2.9988 -1.1254 -1.7248 14703TIP3 H2 684 0.982 4.888 1.046 0.6549 -1.6197 0.9245 14704TIP3 OH2 685 10.777 4.983 3.299 -0.3661 0.0068 0.2075 14704TIP3 H1 686 10.792 5.030 3.217 2.0180 0.6438 0.9121 14704TIP3 H2 687 10.778 5.052 3.366 -0.7960 -0.6502 0.8990 14705TIP3 OH2 688 2.938 1.117 0.788 0.0430 0.4143 0.4107 14705TIP3 H1 689 2.869 1.181 0.772 -0.7476 -0.9659 -2.4638 14705TIP3 H2 690 2.893 1.043 0.829 0.5424 0.8482 1.7777 14706TIP3 OH2 691 9.065 5.046 8.970 0.7200 -0.0765 -0.1941 14706TIP3 H1 692 9.150 5.083 8.995 0.4721 -0.4004 1.2123 14706TIP3 H2 693 9.088 4.971 8.914 1.3149 0.3470 -0.5366 14707TIP3 OH2 694 11.859 8.587 0.433 0.3987 -0.4507 0.2225 14707TIP3 H1 695 11.767 8.560 0.432 0.3811 -0.3857 -0.0907 14707TIP3 H2 696 11.866 8.647 0.507 0.1049 -0.1631 0.0177 14708TIP3 OH2 697 3.364 11.390 8.529 0.4647 1.3923 -0.2096 14708TIP3 H1 698 3.374 11.362 8.438 -1.7157 0.1638 -0.1214 14708TIP3 H2 699 3.401 11.319 8.580 -0.4386 0.9934 -0.0992 14709TIP3 OH2 700 8.315 10.244 0.186 -0.4611 -0.4381 0.2770 14709TIP3 H1 701 8.310 10.321 0.242 1.1397 0.4525 -0.7432 14709TIP3 H2 702 8.334 10.279 0.099 -0.1791 -1.9593 -0.2995 14710TIP3 OH2 703 1.862 2.273 0.102 -0.4406 -0.4707 0.1450 14710TIP3 H1 704 1.873 2.306 0.013 -0.0886 -0.8756 0.0315 14710TIP3 H2 705 1.870 2.350 0.158 -2.0002 0.0054 -0.2396 14711TIP3 OH2 706 3.874 5.138 8.870 0.4718 0.2640 -0.2077 14711TIP3 H1 707 3.871 5.099 8.783 3.5866 0.1883 -0.3636 14711TIP3 H2 708 3.867 5.063 8.930 -3.3890 0.4301 -0.1969 14712TIP3 OH2 709 8.969 5.169 2.379 0.2067 -0.1024 0.1833 14712TIP3 H1 710 8.877 5.146 2.365 0.8136 -1.9446 -1.1446 14712TIP3 H2 711 8.975 5.260 2.351 -1.6143 0.7716 2.3513 14713TIP3 OH2 712 2.242 1.329 10.273 0.1931 -0.3132 -0.0537 14713TIP3 H1 713 2.322 1.287 10.241 0.1883 -0.3145 -0.0637 14713TIP3 H2 714 2.264 1.357 10.362 -0.3802 -1.9131 0.6098 14714TIP3 OH2 715 0.197 5.859 10.942 -0.1159 -0.9201 -0.4684 14714TIP3 H1 716 0.169 5.882 10.854 0.4593 0.5997 -0.2873 14714TIP3 H2 717 0.259 5.786 10.929 -2.0050 -2.5007 -1.0602 14715TIP3 OH2 718 1.255 7.352 12.068 -0.2175 -0.0105 0.3459 14715TIP3 H1 719 1.231 7.444 12.079 -0.2640 0.0973 -0.5472 14715TIP3 H2 720 1.272 7.343 11.974 -0.5786 -0.9991 0.3590 14716TIP3 OH2 721 0.037 9.532 10.517 0.5236 0.4811 -0.2758 14716TIP3 H1 722 0.131 9.520 10.529 0.4096 0.3608 0.5605 14716TIP3 H2 723 0.017 9.614 10.563 0.0650 0.0141 0.3790 14717TIP3 OH2 724 5.399 11.347 2.061 0.2624 -0.3686 -0.1653 14717TIP3 H1 725 5.412 11.423 2.004 0.1840 0.2053 0.5778 14717TIP3 H2 726 5.487 11.326 2.094 0.0099 0.6896 1.2556 14718TIP3 OH2 727 6.162 1.214 9.840 -0.3807 0.5426 0.2068 14718TIP3 H1 728 6.185 1.211 9.748 0.1214 -1.3090 0.3581 14718TIP3 H2 729 6.190 1.301 9.869 2.3187 0.0527 -0.6725 14719TIP3 OH2 730 9.407 5.975 12.524 -0.4422 -0.1381 0.8092 14719TIP3 H1 731 9.440 5.963 12.435 -0.9310 -1.8571 0.8149 14719TIP3 H2 732 9.404 5.886 12.560 -1.1459 0.4260 2.2145 14720TIP3 OH2 733 5.960 11.325 4.439 -0.1708 0.1000 -0.1082 14720TIP3 H1 734 5.879 11.309 4.487 0.4264 1.6267 1.5247 14720TIP3 H2 735 6.029 11.289 4.496 0.5177 1.5988 0.0598 14721TIP3 OH2 736 9.492 7.594 8.580 -0.4055 0.2301 -0.0593 14721TIP3 H1 737 9.412 7.633 8.543 -0.5645 -0.1036 -0.0654 14721TIP3 H2 738 9.488 7.502 8.555 0.9919 0.5966 -1.8175 14722TIP3 OH2 739 4.348 4.118 10.143 -0.1025 0.4623 -0.3829 14722TIP3 H1 740 4.310 4.200 10.173 -0.8509 -0.8359 2.5937 14722TIP3 H2 741 4.443 4.131 10.152 -0.1880 1.1277 -0.3685 14723TIP3 OH2 742 2.606 5.880 0.910 -0.0973 -0.2523 0.6258 14723TIP3 H1 743 2.594 5.877 1.005 1.4715 -2.0175 0.8353 14723TIP3 H2 744 2.700 5.897 0.899 -0.0735 -1.0382 -0.5549 14724TIP3 OH2 745 7.986 4.298 11.209 0.1103 -0.7078 -0.1365 14724TIP3 H1 746 8.032 4.368 11.256 0.2050 -0.0423 -1.2031 14724TIP3 H2 747 8.046 4.223 11.212 0.0365 -0.7440 0.9480 14725TIP3 OH2 748 9.522 11.402 0.328 0.2573 0.2177 0.4599 14725TIP3 H1 749 9.469 11.482 0.329 0.2440 0.2752 -1.5505 14725TIP3 H2 750 9.467 11.337 0.284 0.8164 -0.4892 0.7906 14726TIP3 OH2 751 8.445 0.960 0.459 -0.1867 -0.3635 0.0121 14726TIP3 H1 752 8.458 1.013 0.537 -0.4312 0.1932 -0.3149 14726TIP3 H2 753 8.372 1.003 0.413 1.5139 0.8398 -1.7716 14727TIP3 OH2 754 6.061 5.952 1.845 0.1701 -0.0905 -0.3799 14727TIP3 H1 755 6.100 5.964 1.759 -1.0896 -2.8283 -1.4536 14727TIP3 H2 756 5.967 5.942 1.828 -0.6527 2.7663 1.7514 14728TIP3 OH2 757 8.427 1.928 0.431 -0.2923 -0.1721 -0.0273 14728TIP3 H1 758 8.344 1.949 0.474 -0.4963 -1.2245 0.1114 14728TIP3 H2 759 8.405 1.923 0.338 -0.1830 0.4692 -0.0959 14729TIP3 OH2 760 8.833 4.585 4.451 -0.4177 0.3188 -0.0821 14729TIP3 H1 761 8.801 4.671 4.479 -0.8188 0.6168 -1.3778 14729TIP3 H2 762 8.928 4.593 4.450 -0.4099 0.4244 0.7479 14730TIP3 OH2 763 10.628 1.750 2.829 0.5844 0.1268 0.2946 14730TIP3 H1 764 10.704 1.695 2.844 0.4206 0.2200 1.5432 14730TIP3 H2 765 10.564 1.722 2.895 -0.0429 0.8105 -0.0058 14731TIP3 OH2 766 7.956 9.300 0.708 0.4742 -0.1770 -0.1860 14731TIP3 H1 767 7.931 9.339 0.624 -0.1019 1.0420 0.5137 14731TIP3 H2 768 8.010 9.225 0.685 1.1544 0.7054 -1.6390 14732TIP3 OH2 769 4.979 3.327 0.635 0.1568 -0.2074 -0.2965 14732TIP3 H1 770 4.972 3.232 0.639 -0.9415 -0.3149 -2.9207 14732TIP3 H2 771 4.923 3.353 0.562 2.7644 2.1558 -1.6513 14733TIP3 OH2 772 0.556 7.120 12.354 -0.1373 -0.4354 0.0364 14733TIP3 H1 773 0.596 7.088 12.272 -1.6681 0.1306 -0.9803 14733TIP3 H2 774 0.517 7.042 12.393 0.6073 -0.7104 0.2520 14734TIP3 OH2 775 6.711 10.899 8.865 -0.4975 -0.1922 -0.4458 14734TIP3 H1 776 6.646 10.832 8.842 -0.1939 -0.5200 -0.3528 14734TIP3 H2 777 6.708 10.961 8.793 -2.9500 1.3461 0.8149 14735TIP3 OH2 778 11.500 0.309 10.526 -0.4511 -0.2913 -0.1654 14735TIP3 H1 779 11.428 0.372 10.515 1.1979 1.7609 0.1441 14735TIP3 H2 780 11.567 0.338 10.464 1.6640 0.3546 2.2238 14736TIP3 OH2 781 1.859 8.894 1.794 -0.3324 0.2747 0.4206 14736TIP3 H1 782 1.919 8.861 1.860 -0.6950 1.5097 1.4128 14736TIP3 H2 783 1.914 8.939 1.730 -0.0479 -0.3053 0.2502 14737TIP3 OH2 784 11.360 0.873 0.097 0.4166 0.0233 -0.2652 14737TIP3 H1 785 11.453 0.873 0.121 -0.3055 -0.8627 3.0441 14737TIP3 H2 786 11.318 0.925 0.165 -1.6833 -0.6957 -0.9428 14738TIP3 OH2 787 10.784 1.493 2.166 0.3290 0.0796 -0.1121 14738TIP3 H1 788 10.714 1.522 2.108 -1.7019 -0.4900 1.9239 14738TIP3 H2 789 10.814 1.573 2.210 -1.6904 -0.0932 1.7174 14739TIP3 OH2 790 11.333 1.758 9.152 -0.2283 0.1247 0.4630 14739TIP3 H1 791 11.352 1.757 9.246 -0.2103 1.2221 0.4760 14739TIP3 H2 792 11.287 1.675 9.136 0.2508 -0.3180 1.3335 14740TIP3 OH2 793 9.948 4.372 1.244 -0.0315 -0.2859 0.1461 14740TIP3 H1 794 9.856 4.381 1.217 0.2041 -0.3049 -0.6987 14740TIP3 H2 795 9.982 4.462 1.242 -0.2054 -0.1891 1.1342 14741TIP3 OH2 796 7.193 2.647 2.793 -0.4511 -0.2121 0.2990 14741TIP3 H1 797 7.103 2.663 2.822 -0.2541 -0.2214 0.9355 14741TIP3 H2 798 7.223 2.572 2.846 -0.0234 -0.1136 0.2035 14742TIP3 OH2 799 8.642 0.736 9.437 -0.1687 -0.0758 0.0004 14742TIP3 H1 800 8.703 0.788 9.489 -1.1664 0.0584 1.0838 14742TIP3 H2 801 8.685 0.652 9.424 0.4990 0.2306 0.2199 14743TIP3 OH2 802 3.169 9.954 0.436 0.0391 0.5020 0.2648 14743TIP3 H1 803 3.191 9.865 0.466 -0.0095 0.8703 1.4496 14743TIP3 H2 804 3.109 9.988 0.503 -3.6783 -0.1623 -2.3990 14744TIP3 OH2 805 11.275 5.047 8.380 -0.1904 0.7152 -0.2690 14744TIP3 H1 806 11.206 5.018 8.440 -0.7464 1.5385 -0.5000 14744TIP3 H2 807 11.347 4.986 8.396 -1.2048 -0.6061 -0.5333 14745TIP3 OH2 808 10.512 9.147 3.817 -0.5730 -0.1591 -0.1371 14745TIP3 H1 809 10.542 9.076 3.760 0.1618 1.7287 -2.2653 14745TIP3 H2 810 10.423 9.166 3.786 -0.5558 0.2090 0.0329 14746TIP3 OH2 811 9.532 10.765 11.304 0.0641 0.0260 -0.1368 14746TIP3 H1 812 9.512 10.685 11.255 2.5956 -1.5935 1.2944 14746TIP3 H2 813 9.470 10.830 11.269 -2.5441 -2.6508 -0.9251 14747TIP3 OH2 814 5.661 10.608 9.118 0.5917 -0.3505 -0.0493 14747TIP3 H1 815 5.585 10.555 9.095 0.7058 0.5841 -2.9471 14747TIP3 H2 816 5.733 10.570 9.068 2.0204 -0.9251 2.2745 14748TIP3 OH2 817 3.014 5.226 11.163 -0.5684 -0.0240 0.7865 14748TIP3 H1 818 2.919 5.233 11.172 -0.5020 0.3433 1.2764 14748TIP3 H2 819 3.040 5.166 11.234 -0.5280 -0.8514 0.0885 14749TIP3 OH2 820 8.743 8.179 0.164 -0.5511 0.1852 0.2636 14749TIP3 H1 821 8.696 8.106 0.124 -0.3971 -0.9172 1.9827 14749TIP3 H2 822 8.718 8.256 0.112 1.2119 -1.3900 -3.1923 14750TIP3 OH2 823 10.411 6.806 1.117 0.2447 -0.5070 1.0165 14750TIP3 H1 824 10.315 6.804 1.119 0.1557 1.1311 -0.0416 14750TIP3 H2 825 10.437 6.714 1.120 -1.3718 -1.0040 0.7750 14751TIP3 OH2 826 7.162 1.817 8.473 -0.8587 0.5892 0.2814 14751TIP3 H1 827 7.210 1.900 8.481 -0.1410 0.1239 0.8943 14751TIP3 H2 828 7.139 1.812 8.381 -0.0107 0.9825 0.0346 14752TIP3 OH2 829 8.735 1.650 4.371 0.2123 0.9465 0.0520 14752TIP3 H1 830 8.815 1.674 4.418 -0.9597 4.0139 0.6941 14752TIP3 H2 831 8.665 1.691 4.421 -1.5913 -0.0301 -1.5627 14753TIP3 OH2 832 10.180 7.729 8.985 0.8138 0.0550 0.4450 14753TIP3 H1 833 10.195 7.787 8.911 1.3074 -0.0032 0.4977 14753TIP3 H2 834 10.188 7.785 9.062 -1.9923 0.6423 0.4298 14754TIP3 OH2 835 6.721 4.565 11.110 0.6040 0.1823 0.1738 14754TIP3 H1 836 6.715 4.589 11.018 -0.0166 -1.5217 -0.2675 14754TIP3 H2 837 6.814 4.575 11.132 1.1779 -1.4792 -1.2655 14755TIP3 OH2 838 6.866 10.224 2.143 -0.6524 -0.1706 -0.3117 14755TIP3 H1 839 6.951 10.203 2.104 -0.8861 -0.4942 -0.6517 14755TIP3 H2 840 6.806 10.158 2.109 -1.4197 1.0518 -1.4409 14756TIP3 OH2 841 0.885 11.469 3.486 0.2307 0.0963 -0.1219 14756TIP3 H1 842 0.909 11.385 3.525 0.3610 0.2851 0.2064 14756TIP3 H2 843 0.825 11.509 3.549 0.2454 0.2905 -0.2300 14757TIP3 OH2 844 7.322 3.233 10.201 -0.1479 0.2933 1.0406 14757TIP3 H1 845 7.311 3.291 10.125 0.1753 0.9212 1.4614 14757TIP3 H2 846 7.250 3.257 10.259 -0.3655 -0.1529 0.9557 14758TIP3 OH2 847 10.508 3.283 2.899 0.7293 0.1318 0.3652 14758TIP3 H1 848 10.422 3.301 2.863 0.4042 -1.6084 0.1675 14758TIP3 H2 849 10.559 3.362 2.881 -0.8207 1.2289 0.5558 14759TIP3 OH2 850 4.811 0.754 3.557 -0.2839 0.6344 -0.1580 14759TIP3 H1 851 4.759 0.681 3.590 -2.1233 1.2781 -1.4670 14759TIP3 H2 852 4.869 0.715 3.492 0.2031 0.0681 0.5890 14760TIP3 OH2 853 1.738 11.069 0.971 0.1250 0.1997 -0.0943 14760TIP3 H1 854 1.815 11.120 0.945 -1.8620 2.0250 -2.8204 14760TIP3 H2 855 1.699 11.119 1.042 0.3389 0.3298 -0.0665 14761TIP3 OH2 856 1.278 4.249 10.585 0.0469 -0.2599 0.5474 14761TIP3 H1 857 1.292 4.333 10.541 -2.1298 -0.8685 -1.5861 14761TIP3 H2 858 1.362 4.229 10.626 1.8983 1.1061 -2.2038 14762TIP3 OH2 859 8.772 0.559 2.872 -0.1301 -0.0704 -0.0958 14762TIP3 H1 860 8.749 0.647 2.843 0.3286 0.1193 0.1015 14762TIP3 H2 861 8.777 0.508 2.792 0.8772 0.3889 -0.3388 14763TIP3 OH2 862 4.391 1.828 0.069 -0.4045 0.7819 -0.2255 14763TIP3 H1 863 4.326 1.892 0.098 0.8174 1.5870 0.8156 14763TIP3 H2 864 4.415 1.781 0.149 -2.0032 -1.7233 -1.1142 14764TIP3 OH2 865 1.426 3.435 8.331 0.1607 0.1025 0.1808 14764TIP3 H1 866 1.426 3.417 8.237 0.0766 3.9711 -0.7661 14764TIP3 H2 867 1.346 3.485 8.345 -0.0109 -0.7326 2.4438 14765TIP3 OH2 868 8.992 0.429 2.146 0.2312 -0.0162 -0.1073 14765TIP3 H1 869 9.061 0.438 2.080 0.1015 -1.3431 -0.4359 14765TIP3 H2 870 8.939 0.508 2.136 -0.1692 -0.4820 -2.0297 14766TIP3 OH2 871 11.608 7.153 12.522 0.3151 0.4094 -0.2523 14766TIP3 H1 872 11.537 7.135 12.460 0.4087 -0.5129 -0.1194 14766TIP3 H2 873 11.568 7.143 12.609 -0.0096 2.4738 -0.1180 14767TIP3 OH2 874 1.658 3.160 3.350 -0.6873 0.1496 0.0415 14767TIP3 H1 875 1.745 3.138 3.381 0.0743 1.6698 -0.8808 14767TIP3 H2 876 1.654 3.256 3.354 -1.6681 0.2212 -1.5124 14768TIP3 OH2 877 7.493 1.089 1.952 -0.2558 0.8712 0.0827 14768TIP3 H1 878 7.563 1.057 2.009 0.9699 -1.6194 -2.5510 14768TIP3 H2 879 7.416 1.038 1.976 -0.1175 0.7894 0.3575 14769TIP3 OH2 880 10.718 4.993 9.387 0.0543 -0.0185 -0.0239 14769TIP3 H1 881 10.813 5.001 9.398 0.1986 -1.0083 -0.4624 14769TIP3 H2 882 10.681 5.061 9.444 1.0755 2.3923 -2.0064 14770TIP3 OH2 883 8.380 6.569 1.611 0.1480 0.3236 -0.5650 14770TIP3 H1 884 8.338 6.653 1.594 0.6165 0.4070 -1.3452 14770TIP3 H2 885 8.368 6.519 1.530 -1.5724 -1.0094 0.4112 14771TIP3 OH2 886 4.435 10.957 2.907 -0.1886 0.2059 -0.1155 14771TIP3 H1 887 4.410 10.914 2.825 1.3917 -1.0413 0.0166 14771TIP3 H2 888 4.353 10.993 2.941 -1.1698 -0.7344 -1.3928 14772TIP3 OH2 889 11.320 1.674 0.307 -0.2858 -0.7657 -0.1284 14772TIP3 H1 890 11.354 1.704 0.391 -1.3461 2.6997 -0.7585 14772TIP3 H2 891 11.384 1.611 0.275 1.2120 -0.5752 2.3152 14773TIP3 OH2 892 9.213 7.290 2.919 -0.0891 -0.2302 -0.1165 14773TIP3 H1 893 9.159 7.369 2.921 -0.9899 -0.8438 0.6344 14773TIP3 H2 894 9.270 7.301 2.843 0.6418 1.6880 0.6377 14774TIP3 OH2 895 0.754 9.548 10.071 -0.0569 -0.3198 0.3594 14774TIP3 H1 896 0.840 9.560 10.111 -0.0472 -1.1546 0.6226 14774TIP3 H2 897 0.698 9.520 10.144 -1.5167 3.7772 1.0397 14775TIP3 OH2 898 8.394 0.207 3.130 -0.4652 0.2638 0.0802 14775TIP3 H1 899 8.395 0.290 3.083 -0.0739 -0.0777 -0.5332 14775TIP3 H2 900 8.486 0.192 3.153 -0.6104 0.2672 0.6714 14776TIP3 OH2 901 9.445 2.747 12.452 -0.2641 0.1787 -0.3159 14776TIP3 H1 902 9.443 2.741 12.357 0.3751 -0.7220 -0.2872 14776TIP3 H2 903 9.523 2.799 12.471 -0.6200 0.7045 -0.2964 14777TIP3 OH2 904 7.916 5.644 12.446 0.4308 -0.0035 -0.2136 14777TIP3 H1 905 7.882 5.556 12.463 -0.1607 0.4305 1.0111 14777TIP3 H2 906 8.008 5.630 12.422 0.4604 -0.9293 0.3794 14778TIP3 OH2 907 9.565 9.725 1.665 -0.4643 -0.7023 0.0310 14778TIP3 H1 908 9.636 9.767 1.713 -0.1417 -0.3123 -0.7610 14778TIP3 H2 909 9.491 9.726 1.725 -0.4925 1.0884 0.0140 14779TIP3 OH2 910 8.741 4.558 1.774 -0.4327 -0.3419 0.6068 14779TIP3 H1 911 8.674 4.537 1.838 -0.8001 -0.9360 0.0321 14779TIP3 H2 912 8.706 4.527 1.691 0.9964 -1.6445 0.4418 14780TIP3 OH2 913 6.439 9.375 9.023 -0.7233 0.2500 0.1818 14780TIP3 H1 914 6.455 9.456 9.072 -0.8308 0.4322 -0.0801 14780TIP3 H2 915 6.501 9.380 8.949 0.2174 -0.5363 0.8861 14781TIP3 OH2 916 8.904 0.722 8.843 -0.4225 0.5893 -0.0321 14781TIP3 H1 917 8.909 0.783 8.917 1.4630 -1.2689 1.5190 14781TIP3 H2 918 8.953 0.645 8.873 0.3949 -0.2750 -3.2399 14782TIP3 OH2 919 6.820 7.495 8.402 0.0824 -0.1671 -0.2424 14782TIP3 H1 920 6.797 7.439 8.328 1.2724 -0.2614 -0.5656 14782TIP3 H2 921 6.762 7.467 8.473 -2.8030 1.5162 -1.7556 14783TIP3 OH2 922 9.670 0.820 10.013 0.4251 -0.3606 -0.4104 14783TIP3 H1 923 9.580 0.837 10.041 -0.0226 -2.3011 -0.5707 14783TIP3 H2 924 9.662 0.800 9.919 1.0417 -0.3903 -0.4559 14784TIP3 OH2 925 11.843 9.319 1.509 -0.2492 -0.0561 0.2125 14784TIP3 H1 926 11.861 9.408 1.539 0.9875 -0.7499 1.6551 14784TIP3 H2 927 11.917 9.298 1.452 0.2346 -0.6579 1.0412 14785TIP3 OH2 928 7.802 11.365 1.070 -0.0088 0.0151 0.0726 14785TIP3 H1 929 7.795 11.271 1.086 -2.2466 -0.0051 -0.7104 14785TIP3 H2 930 7.772 11.405 1.152 -2.3884 -0.0318 -0.7049 14786TIP3 OH2 931 7.959 8.733 0.535 0.6010 -0.1345 0.1172 14786TIP3 H1 932 8.001 8.774 0.611 -0.3793 1.6162 -0.2427 14786TIP3 H2 933 8.006 8.769 0.460 -0.2064 0.2536 -0.2045 14787TIP3 OH2 934 1.632 9.413 10.074 -0.2826 0.1802 -0.8063 14787TIP3 H1 935 1.537 9.415 10.063 -0.2412 -0.4469 -1.3487 14787TIP3 H2 936 1.666 9.406 9.984 0.3294 1.6318 -0.7176 14788TIP3 OH2 937 1.830 11.633 8.736 -0.2381 -0.2627 -0.1023 14788TIP3 H1 938 1.848 11.667 8.648 -0.5571 -1.4313 -0.6431 14788TIP3 H2 939 1.791 11.707 8.782 1.6733 0.9479 -0.3268 14789TIP3 OH2 940 0.116 11.763 2.109 0.0598 -0.6362 -0.4709 14789TIP3 H1 941 0.162 11.680 2.095 1.9715 0.6227 -2.4487 14789TIP3 H2 942 0.051 11.766 2.038 0.4416 -0.1820 -0.8079 14790TIP3 OH2 943 9.471 2.966 1.952 0.3545 0.5806 -0.5091 14790TIP3 H1 944 9.491 3.052 1.913 0.3643 1.2371 0.8782 14790TIP3 H2 945 9.501 2.974 2.042 0.4803 -0.9527 -0.3906 14791TIP3 OH2 946 5.996 3.953 9.145 -0.3702 0.2579 -0.1315 14791TIP3 H1 947 6.078 3.909 9.165 -0.8757 -0.1506 1.1039 14791TIP3 H2 948 5.973 4.000 9.225 -0.6758 1.4661 -0.8899 14792TIP3 OH2 949 0.721 9.173 1.595 -0.4232 -0.2247 -0.0127 14792TIP3 H1 950 0.638 9.163 1.642 -0.4984 1.0178 0.1542 14792TIP3 H2 951 0.757 9.255 1.627 -0.6609 0.8914 -2.3650 14793TIP3 OH2 952 9.095 0.430 11.206 0.0360 0.0185 0.7496 14793TIP3 H1 953 9.169 0.454 11.151 1.6558 -1.1050 2.3005 14793TIP3 H2 954 9.046 0.511 11.217 0.3549 0.5393 -1.2473 14794TIP3 OH2 955 5.584 7.836 9.107 0.3107 0.1068 0.4490 14794TIP3 H1 956 5.530 7.794 9.040 0.0565 -0.0822 0.7704 14794TIP3 H2 957 5.530 7.908 9.141 0.7120 0.6479 -0.0378 14795TIP3 OH2 958 10.466 10.766 12.916 -0.1114 0.7946 0.3754 14795TIP3 H1 959 10.521 10.810 12.851 -1.3141 2.1146 0.2088 14795TIP3 H2 960 10.407 10.712 12.863 1.7982 -1.6883 0.5963 14796TIP3 OH2 961 1.300 7.471 10.338 0.0250 0.5978 -0.5476 14796TIP3 H1 962 1.296 7.432 10.425 0.3363 1.1459 -0.2828 14796TIP3 H2 963 1.296 7.565 10.353 0.4045 0.7102 -1.0979 14797TIP3 OH2 964 7.115 7.950 3.855 0.1378 -0.2850 -0.3013 14797TIP3 H1 965 7.072 7.887 3.913 0.5927 -1.1354 -0.8642 14797TIP3 H2 966 7.051 8.021 3.845 0.0273 -0.1280 1.1854 14798TIP3 OH2 967 11.642 7.798 1.128 -0.2124 -0.4788 -0.3607 14798TIP3 H1 968 11.567 7.767 1.179 1.3031 -0.1312 2.2125 14798TIP3 H2 969 11.622 7.890 1.110 -0.2677 -0.2903 0.6248 14799TIP3 OH2 970 11.486 0.706 10.455 -0.0331 0.2922 -0.5340 14799TIP3 H1 971 11.391 0.698 10.465 0.0919 0.3497 0.9902 14799TIP3 H2 972 11.517 0.616 10.445 -0.0452 -0.0009 1.5381 14800TIP3 OH2 973 10.089 6.144 10.583 -0.2274 0.0164 -0.1814 14800TIP3 H1 974 10.037 6.185 10.514 -0.0260 -0.1613 -0.4370 14800TIP3 H2 975 10.180 6.153 10.553 0.0170 1.5505 0.8869 14801TIP3 OH2 976 7.799 8.505 8.572 -1.0462 -0.3479 -1.0398 14801TIP3 H1 977 7.766 8.559 8.501 -2.2678 0.0319 -0.2261 14801TIP3 H2 978 7.883 8.544 8.595 -0.5434 -0.5932 -2.3715 14802TIP3 OH2 979 10.924 2.720 9.433 0.3906 -0.2563 0.6283 14802TIP3 H1 980 10.839 2.703 9.393 1.2702 -1.3033 -0.8827 14802TIP3 H2 981 10.936 2.815 9.426 0.0045 -0.2848 -0.5561 14803TIP3 OH2 982 0.507 2.025 11.604 -0.5278 -0.4964 -0.0289 14803TIP3 H1 983 0.592 1.986 11.626 -0.5853 -0.5141 0.1616 14803TIP3 H2 984 0.527 2.088 11.534 -0.4337 -0.8602 -0.3331 14804TIP3 OH2 985 7.364 9.800 8.532 0.0871 0.0269 -0.1772 14804TIP3 H1 986 7.417 9.872 8.566 0.2558 -0.3484 0.3691 14804TIP3 H2 987 7.327 9.834 8.450 0.7003 0.5004 -0.2680 14805TIP3 OH2 988 11.729 10.058 2.019 -0.2491 -0.3089 0.0591 14805TIP3 H1 989 11.645 10.036 1.979 -1.1532 0.5829 1.3628 14805TIP3 H2 990 11.779 9.977 2.015 -0.9851 -0.7307 -1.1652 14806TIP3 OH2 991 1.871 2.927 0.300 0.3734 -1.0803 0.2402 14806TIP3 H1 992 1.919 2.882 0.231 0.6919 0.4114 -0.5513 14806TIP3 H2 993 1.816 2.990 0.253 -0.2729 -0.8377 1.2910 14807TIP3 OH2 994 9.455 3.572 9.753 -0.6418 0.7090 0.2501 14807TIP3 H1 995 9.466 3.617 9.836 1.1207 -0.0772 0.4778 14807TIP3 H2 996 9.467 3.479 9.774 -2.7258 0.2041 -0.4611 14808TIP3 OH2 997 8.219 1.005 7.947 0.2751 -0.4665 0.0769 14808TIP3 H1 998 8.280 1.066 7.906 0.4465 -0.3776 0.4498 14808TIP3 H2 999 8.276 0.938 7.986 0.1994 0.1529 1.2905 14809TIP3 OH2 1000 1.279 7.848 9.072 0.9888 -0.1450 0.2149 14809TIP3 H1 1001 1.234 7.782 9.019 0.5283 -0.0048 0.4241 14809TIP3 H2 1002 1.356 7.872 9.020 0.2632 0.3869 -0.6554 14810TIP3 OH2 1003 5.143 4.595 1.686 0.6137 -0.0688 0.0270 14810TIP3 H1 1004 5.221 4.592 1.741 0.6622 -0.1195 -0.0437 14810TIP3 H2 1005 5.110 4.505 1.686 -0.2938 0.2381 1.2662 14811TIP3 OH2 1006 2.320 0.960 12.567 -0.0485 -0.1468 0.7522 14811TIP3 H1 1007 2.272 1.012 12.502 -1.3059 -0.1414 1.6564 14811TIP3 H2 1008 2.254 0.904 12.607 0.9608 -1.1593 1.0647 14812TIP3 OH2 1009 2.141 3.275 11.518 -0.2159 -0.2815 -0.1607 14812TIP3 H1 1010 2.174 3.284 11.429 1.0769 0.5785 0.3727 14812TIP3 H2 1011 2.213 3.234 11.566 -0.7144 -0.3084 0.5808 14813TIP3 OH2 1012 8.299 10.167 9.032 -0.2856 0.5089 -0.0276 14813TIP3 H1 1013 8.306 10.084 8.984 1.5028 0.1454 0.8173 14813TIP3 H2 1014 8.357 10.227 8.985 -1.7551 1.4017 -0.7835 14814TIP3 OH2 1015 2.518 9.429 8.280 -0.4888 -0.0260 -0.3018 14814TIP3 H1 1016 2.475 9.447 8.196 0.3960 -1.9392 -1.2290 14814TIP3 H2 1017 2.450 9.447 8.345 -1.6706 0.1233 -1.5222 14815TIP3 OH2 1018 9.037 5.340 0.806 0.4747 -0.4607 -0.1268 14815TIP3 H1 1019 9.084 5.323 0.887 1.1798 0.6022 -0.2821 14815TIP3 H2 1020 9.052 5.263 0.752 1.5338 -0.4004 0.0689 14816TIP3 OH2 1021 6.674 7.315 3.550 0.4760 0.2880 0.2219 14816TIP3 H1 1022 6.756 7.268 3.537 0.6575 0.3291 1.1066 14816TIP3 H2 1023 6.700 7.399 3.588 0.0006 -0.0052 1.2495 14817TIP3 OH2 1024 0.487 9.045 2.057 -0.5282 0.0621 -0.0111 14817TIP3 H1 1025 0.451 8.960 2.033 -1.5232 0.6673 -0.7283 14817TIP3 H2 1026 0.410 9.101 2.068 0.1350 0.9762 0.0577 14818TIP3 OH2 1027 6.368 10.461 8.219 -0.5740 0.1517 0.0454 14818TIP3 H1 1028 6.463 10.459 8.232 -0.3024 2.0625 -1.2790 14818TIP3 H2 1029 6.340 10.370 8.234 1.3448 -0.3351 1.0800 14819TIP3 OH2 1030 0.105 2.706 10.943 -0.4893 -0.9203 0.1735 14819TIP3 H1 1031 0.147 2.765 10.881 -1.2376 1.7532 2.0253 14819TIP3 H2 1032 0.131 2.618 10.915 0.9634 0.2772 -2.5347 14820TIP3 OH2 1033 10.116 4.674 3.974 -0.2503 -0.3505 0.9223 14820TIP3 H1 1034 10.082 4.745 4.029 -0.6028 1.4212 -1.4021 14820TIP3 H2 1035 10.198 4.649 4.016 0.2956 2.0248 1.4417 14821TIP3 OH2 1036 1.216 2.392 9.231 0.7863 0.0525 -0.1106 14821TIP3 H1 1037 1.263 2.457 9.178 -0.3836 -0.3754 -1.7596 14821TIP3 H2 1038 1.183 2.328 9.167 1.0235 -1.6245 1.3549 14822TIP3 OH2 1039 3.175 10.619 3.752 -1.0568 0.2085 -0.3610 14822TIP3 H1 1040 3.217 10.700 3.780 -0.5165 0.1852 -1.0879 14822TIP3 H2 1041 3.167 10.626 3.657 -1.4479 -0.3778 -0.3791 14823TIP3 OH2 1042 3.283 1.120 12.325 0.1119 -0.1638 0.1380 14823TIP3 H1 1043 3.310 1.032 12.352 0.0842 -0.4439 -0.7305 14823TIP3 H2 1044 3.195 1.108 12.291 0.3676 0.0705 -0.6234 14824TIP3 OH2 1045 4.800 8.168 11.476 0.4116 -0.0229 0.1086 14824TIP3 H1 1046 4.871 8.210 11.426 -1.0471 -0.0432 -2.0862 14824TIP3 H2 1047 4.743 8.130 11.410 -2.4997 1.2894 1.6968 14825TIP3 OH2 1048 6.350 0.583 9.929 0.2894 0.4571 -0.1010 14825TIP3 H1 1049 6.397 0.620 9.854 1.8522 1.1068 1.1364 14825TIP3 H2 1050 6.401 0.506 9.955 -0.5903 -0.1341 -0.0869 14826TIP3 OH2 1051 3.485 6.853 1.394 -0.1348 -0.3803 0.1179 14826TIP3 H1 1052 3.397 6.870 1.360 0.0004 1.9855 0.7925 14826TIP3 H2 1053 3.543 6.867 1.319 -0.3101 -2.8152 -0.5659 14827TIP3 OH2 1054 5.797 7.811 10.750 0.1614 -0.2217 -0.0670 14827TIP3 H1 1055 5.829 7.901 10.739 -1.5428 0.8186 2.5432 14827TIP3 H2 1056 5.737 7.798 10.677 1.9566 -0.0762 -1.6598 14828TIP3 OH2 1057 6.733 1.689 8.818 0.0438 0.0172 -0.8491 14828TIP3 H1 1058 6.721 1.768 8.870 0.7474 -1.0594 1.0469 14828TIP3 H2 1059 6.810 1.707 8.764 0.5117 0.4308 -0.0575 14829TIP3 OH2 1060 9.208 6.972 2.454 -0.2917 -0.6084 -0.4938 14829TIP3 H1 1061 9.147 6.984 2.381 -1.0564 -0.7212 0.1102 14829TIP3 H2 1062 9.238 6.881 2.445 -0.3227 -0.5993 -0.7098 14830TIP3 OH2 1063 8.930 0.729 1.613 -0.1262 0.1788 0.0126 14830TIP3 H1 1064 8.972 0.643 1.607 -1.1975 -0.3242 -0.4331 14830TIP3 H2 1065 8.865 0.729 1.543 0.3356 1.6358 -0.4464 14831TIP3 OH2 1066 2.213 1.533 3.842 -0.4483 0.3023 0.2499 14831TIP3 H1 1067 2.152 1.604 3.821 -0.9007 -0.1170 0.1311 14831TIP3 H2 1068 2.230 1.542 3.936 -0.0334 0.9286 0.1214 14832TIP3 OH2 1069 1.494 2.344 12.435 -0.0945 0.6676 -0.3303 14832TIP3 H1 1070 1.448 2.395 12.368 -1.7424 1.3700 1.2458 14832TIP3 H2 1071 1.424 2.299 12.482 1.0673 -0.1661 0.6351 14833TIP3 OH2 1072 5.170 7.821 0.388 0.0242 0.6431 -0.1675 14833TIP3 H1 1073 5.214 7.747 0.345 0.7663 1.0916 -0.2020 14833TIP3 H2 1074 5.173 7.891 0.322 1.0379 1.2933 0.5294 14834TIP3 OH2 1075 0.058 8.259 11.594 0.1721 -0.1376 0.4900 14834TIP3 H1 1076 -0.012 8.310 11.553 -0.0449 -1.0818 -0.3481 14834TIP3 H2 1077 0.103 8.217 11.520 0.9196 -0.4213 1.1007 14835TIP3 OH2 1078 11.313 5.721 1.923 -0.7142 -0.1915 0.1656 14835TIP3 H1 1079 11.306 5.725 2.018 1.8394 -0.5178 0.4202 14835TIP3 H2 1080 11.288 5.630 1.901 -0.2544 -0.4340 0.6360 14836TIP3 OH2 1081 0.760 1.767 0.047 0.2743 -0.7310 0.1006 14836TIP3 H1 1082 0.671 1.771 0.082 0.3918 0.6630 0.2974 14836TIP3 H2 1083 0.750 1.786 -0.046 0.2678 -1.5554 -0.0701 14837TIP3 OH2 1084 0.986 1.376 0.604 -0.2726 0.0901 -0.2932 14837TIP3 H1 1085 0.967 1.381 0.511 0.7798 2.1869 -0.4552 14837TIP3 H2 1086 0.968 1.464 0.637 1.0997 -0.1010 1.1067 14838TIP3 OH2 1087 10.586 7.180 10.706 -0.0680 -0.4559 0.3791 14838TIP3 H1 1088 10.553 7.202 10.619 3.0332 -0.2894 -0.8822 14838TIP3 H2 1089 10.550 7.248 10.763 -0.6037 0.5908 -1.1324 14839TIP3 OH2 1090 6.699 11.522 10.847 0.0056 0.5128 -0.6516 14839TIP3 H1 1091 6.748 11.493 10.770 -0.0963 -0.3937 -0.3803 14839TIP3 H2 1092 6.767 11.544 10.911 0.1225 -1.7168 0.0895 14840TIP3 OH2 1093 9.258 11.775 3.348 0.2966 -0.0734 -0.1934 14840TIP3 H1 1094 9.279 11.837 3.419 1.0858 0.9184 -1.2471 14840TIP3 H2 1095 9.324 11.707 3.355 -0.0351 -0.3341 0.4317 14841TIP3 OH2 1096 9.327 3.861 4.513 -0.4574 0.1010 0.3422 14841TIP3 H1 1097 9.256 3.873 4.450 -1.8337 1.1253 1.9790 14841TIP3 H2 1098 9.315 3.772 4.546 -0.1363 -0.2007 -0.3359 14842TIP3 OH2 1099 4.209 11.641 8.712 0.2972 0.3990 0.2399 14842TIP3 H1 1100 4.205 11.559 8.761 0.8688 1.2700 1.8035 14842TIP3 H2 1101 4.291 11.636 8.664 0.2677 0.0057 0.2255 14843TIP3 OH2 1102 3.823 6.544 3.954 -0.4430 0.1037 -0.3080 14843TIP3 H1 1103 3.739 6.519 3.992 -0.9012 1.4096 -0.4134 14843TIP3 H2 1104 3.888 6.518 4.019 -1.0793 0.7211 0.5961 14844TIP3 OH2 1105 0.236 2.687 3.853 0.5279 0.2242 -0.4758 14844TIP3 H1 1106 0.148 2.701 3.816 0.2790 -0.4431 -0.1552 14844TIP3 H2 1107 0.271 2.613 3.802 0.1403 -0.7783 0.6600 14845TIP3 OH2 1108 11.455 7.976 0.116 0.1723 -0.5923 0.1560 14845TIP3 H1 1109 11.505 8.033 0.174 -0.2687 1.5446 -1.4207 14845TIP3 H2 1110 11.481 7.888 0.140 0.4806 0.1981 3.1188 14846TIP3 OH2 1111 7.293 9.087 0.902 -0.5002 -0.1522 0.4684 14846TIP3 H1 1112 7.375 9.107 0.857 -1.0087 1.4202 0.1727 14846TIP3 H2 1113 7.310 9.110 0.994 -1.0318 1.6606 0.1568 14847TIP3 OH2 1114 5.543 10.303 12.117 0.3578 0.1231 -0.0437 14847TIP3 H1 1115 5.571 10.231 12.174 1.3939 0.5689 0.0360 14847TIP3 H2 1116 5.454 10.324 12.146 0.9268 0.4530 1.5445 14848TIP3 OH2 1117 0.927 9.613 8.310 -0.2388 -0.1713 0.3678 14848TIP3 H1 1118 0.880 9.536 8.340 -0.3363 -0.5746 -0.7561 14848TIP3 H2 1119 1.007 9.579 8.271 -0.2436 0.2865 -0.0651 14849TIP3 OH2 1120 2.707 3.822 12.463 -0.1284 -0.2003 -0.3481 14849TIP3 H1 1121 2.724 3.847 12.372 2.0969 1.2363 0.3600 14849TIP3 H2 1122 2.639 3.883 12.493 -0.1333 -0.0017 -0.7634 14850TIP3 OH2 1123 7.422 6.103 3.472 0.0430 0.4229 -0.0382 14850TIP3 H1 1124 7.328 6.122 3.466 -0.1231 -0.2686 0.3092 14850TIP3 H2 1125 7.428 6.028 3.530 0.9406 1.4932 1.3359 14851TIP3 OH2 1126 7.896 9.642 0.932 -0.5730 0.3397 0.2460 14851TIP3 H1 1127 7.950 9.563 0.926 -1.4416 -0.2332 -0.3746 14851TIP3 H2 1128 7.942 9.698 0.995 0.0155 -0.6923 0.7675 14852TIP3 OH2 1129 4.249 9.011 2.505 -0.3206 0.0171 -0.1582 14852TIP3 H1 1130 4.305 8.944 2.466 -0.6915 -0.8528 0.7724 14852TIP3 H2 1131 4.162 8.972 2.504 -0.3433 -0.0161 1.4908 14853TIP3 OH2 1132 8.933 4.082 2.309 0.0315 -0.0435 -0.3496 14853TIP3 H1 1133 9.008 4.047 2.357 0.0868 1.4952 0.7769 14853TIP3 H2 1134 8.899 4.152 2.366 -0.6737 1.0266 -2.0071 14854TIP3 OH2 1135 6.098 3.305 10.285 0.1577 -0.7938 -0.0490 14854TIP3 H1 1136 6.040 3.366 10.241 -0.0890 0.6068 2.0581 14854TIP3 H2 1137 6.115 3.237 10.221 -1.7594 0.0760 -1.5727 14855TIP3 OH2 1138 7.068 5.910 9.127 -0.1647 0.2550 -0.1527 14855TIP3 H1 1139 7.003 5.840 9.122 0.5858 -0.3893 -3.0308 14855TIP3 H2 1140 7.143 5.870 9.171 -1.2537 0.7114 2.2972 14856TIP3 OH2 1141 6.372 7.262 9.387 0.0489 -0.1353 -0.0367 14856TIP3 H1 1142 6.344 7.349 9.415 -1.3514 -0.4675 -0.3181 14856TIP3 H2 1143 6.422 7.228 9.461 0.1533 0.6991 0.2898 14857TIP3 OH2 1144 3.867 11.855 1.369 0.6606 -0.0374 0.7702 14857TIP3 H1 1145 3.868 11.772 1.321 1.8468 0.7114 -0.5772 14857TIP3 H2 1146 3.958 11.884 1.369 0.3289 1.0574 1.6016 14858TIP3 OH2 1147 10.196 5.996 8.827 0.1979 -0.0224 -0.2880 14858TIP3 H1 1148 10.198 5.918 8.772 2.7615 2.0213 -3.5190 14858TIP3 H2 1149 10.254 5.976 8.900 -0.1832 -1.5341 -0.3639 14859TIP3 OH2 1150 0.510 11.052 0.469 0.2520 0.0211 0.7998 14859TIP3 H1 1151 0.447 10.999 0.419 -2.3277 1.6611 2.0976 14859TIP3 H2 1152 0.583 10.992 0.486 -2.0215 -2.8722 1.3225 14860TIP3 OH2 1153 9.853 7.644 1.330 -0.3759 0.4098 0.4107 14860TIP3 H1 1154 9.903 7.648 1.412 -0.3909 -0.4491 0.4746 14860TIP3 H2 1155 9.764 7.622 1.358 -0.6534 1.3147 0.2488 14861TIP3 OH2 1156 10.847 10.583 10.175 -0.0001 0.3241 -0.5001 14861TIP3 H1 1157 10.796 10.504 10.158 0.3342 -0.2484 0.9730 14861TIP3 H2 1158 10.937 10.552 10.181 0.4989 1.2384 -2.4962 14862TIP3 OH2 1159 0.083 3.838 10.450 0.2799 -0.0866 -0.3703 14862TIP3 H1 1160 0.167 3.806 10.485 -0.7400 -2.6783 -0.0615 14862TIP3 H2 1161 0.017 3.798 10.506 -1.2876 -1.2509 -2.8588 14863TIP3 OH2 1162 2.112 5.678 11.952 0.1991 -0.0169 0.3496 14863TIP3 H1 1163 2.048 5.735 11.909 0.4184 0.0088 0.0547 14863TIP3 H2 1164 2.135 5.723 12.033 -0.1345 -0.0126 0.4422 14864TIP3 OH2 1165 7.251 2.931 9.523 -0.2063 -0.1436 -0.0804 14864TIP3 H1 1166 7.230 3.003 9.464 -1.7170 0.5408 1.2310 14864TIP3 H2 1167 7.169 2.883 9.534 -0.2498 0.3311 2.1974 14865TIP3 OH2 1168 5.674 0.973 8.228 0.6376 -0.3442 -0.2302 14865TIP3 H1 1169 5.735 0.940 8.163 0.6577 -2.0774 0.6094 14865TIP3 H2 1170 5.593 0.989 8.180 0.8797 -0.8742 -0.8168 14866TIP3 OH2 1171 2.479 1.267 3.570 -0.2549 0.2423 -0.2714 14866TIP3 H1 1172 2.486 1.207 3.645 1.1328 1.3015 0.5188 14866TIP3 H2 1173 2.558 1.322 3.577 -2.2965 3.3638 0.1349 14867TIP3 OH2 1174 7.662 7.629 0.281 0.3726 -0.2315 -0.1928 14867TIP3 H1 1175 7.679 7.557 0.342 0.6276 0.0173 0.0345 14867TIP3 H2 1176 7.700 7.706 0.324 -0.8945 0.2519 0.0923 14868TIP3 OH2 1177 6.525 5.438 4.050 0.1465 0.1468 0.6971 14868TIP3 H1 1178 6.571 5.522 4.039 1.1206 -0.5173 -0.6554 14868TIP3 H2 1179 6.595 5.374 4.059 -0.5711 -0.6702 0.5569 14869TIP3 OH2 1180 9.615 7.361 10.822 -0.5501 0.2880 -0.0373 14869TIP3 H1 1181 9.547 7.345 10.888 -0.3319 2.1994 0.7075 14869TIP3 H2 1182 9.682 7.295 10.839 0.5598 2.0408 3.1846 14870TIP3 OH2 1183 5.791 1.616 11.415 -0.0309 -0.9391 -0.2999 14870TIP3 H1 1184 5.705 1.627 11.456 0.7022 -0.5186 1.1902 14870TIP3 H2 1185 5.773 1.563 11.337 -1.7808 -0.0269 -0.5800 14871TIP3 OH2 1186 4.256 4.556 1.378 -0.2307 0.2595 -0.7268 14871TIP3 H1 1187 4.197 4.481 1.368 0.7648 -0.8342 1.1352 14871TIP3 H2 1188 4.310 4.555 1.299 0.8451 -2.0223 -0.0438 14872TIP3 OH2 1189 10.855 3.241 12.591 0.1263 -0.3320 -0.7416 14872TIP3 H1 1190 10.899 3.302 12.532 0.9881 0.1704 0.3891 14872TIP3 H2 1191 10.774 3.286 12.615 0.5330 0.1731 -0.2889 14873TIP3 OH2 1192 4.711 1.299 0.429 0.0440 0.1003 -0.1610 14873TIP3 H1 1193 4.627 1.278 0.470 0.1368 -1.7026 -0.8096 14873TIP3 H2 1194 4.752 1.361 0.489 -2.0772 1.6799 -0.2355 14874TIP3 OH2 1195 6.373 0.230 0.372 0.7566 -0.1012 -0.2428 14874TIP3 H1 1196 6.423 0.310 0.389 0.8072 -0.3436 0.8711 14874TIP3 H2 1197 6.334 0.209 0.457 -1.3961 0.1825 -1.1056 14875TIP3 OH2 1198 9.832 6.710 9.099 0.1106 0.5696 -0.2108 14875TIP3 H1 1199 9.905 6.654 9.126 0.2186 -0.2793 -2.1205 14875TIP3 H2 1200 9.755 6.667 9.135 0.3059 -0.1199 -0.6055 14876TIP3 OH2 1201 10.199 4.354 10.490 0.1055 0.3256 -0.0916 14876TIP3 H1 1202 10.197 4.418 10.561 -3.9019 -0.0797 0.3884 14876TIP3 H2 1203 10.245 4.279 10.527 1.4023 1.4581 0.6953 14877TIP3 OH2 1204 4.098 6.858 3.254 0.3914 -0.1907 -0.5733 14877TIP3 H1 1205 4.031 6.839 3.188 -0.2120 -1.9093 0.4714 14877TIP3 H2 1206 4.049 6.889 3.330 0.5875 -2.3364 0.5252 14878TIP3 OH2 1207 10.618 4.830 3.477 -0.4678 -0.2021 0.1040 14878TIP3 H1 1208 10.682 4.862 3.413 -1.4695 1.0867 -0.3039 14878TIP3 H2 1209 10.662 4.757 3.521 0.5555 -0.5619 -1.4571 14879TIP3 OH2 1210 4.476 3.964 0.496 -0.2574 -0.2860 0.2370 14879TIP3 H1 1211 4.488 4.054 0.526 -2.1525 0.1157 -0.1132 14879TIP3 H2 1212 4.429 3.921 0.567 -1.1566 -0.4382 -0.4395 14880TIP3 OH2 1213 4.883 6.157 10.878 -0.4809 -0.3433 -0.8960 14880TIP3 H1 1214 4.809 6.206 10.913 -1.4475 -1.4910 -1.2607 14880TIP3 H2 1215 4.893 6.083 10.938 -0.0660 -0.5674 -1.2365 14881TIP3 OH2 1216 4.030 9.204 4.294 -0.3927 1.1005 -0.2451 14881TIP3 H1 1217 4.094 9.269 4.266 0.3206 -0.3209 -2.1051 14881TIP3 H2 1218 3.973 9.192 4.218 -0.2649 -0.7028 -0.1054 14882TIP3 OH2 1219 5.279 8.120 12.790 0.0231 -0.0715 0.0804 14882TIP3 H1 1220 5.287 8.188 12.857 1.5770 0.2245 -0.3537 14882TIP3 H2 1221 5.188 8.124 12.763 -0.6120 -0.0703 2.0279 14883TIP3 OH2 1222 1.541 6.284 0.524 0.5579 -0.5463 0.5507 14883TIP3 H1 1223 1.472 6.341 0.491 0.3477 -0.8463 0.4694 14883TIP3 H2 1224 1.504 6.196 0.519 0.5011 -0.5908 1.6433 14884TIP3 OH2 1225 8.644 9.815 0.830 0.2405 0.4843 -0.4071 14884TIP3 H1 1226 8.553 9.823 0.803 -0.2320 -0.4023 0.8462 14884TIP3 H2 1227 8.680 9.745 0.775 -0.4309 -0.6123 0.5141 14885TIP3 OH2 1228 6.436 4.652 12.884 -0.1661 0.3654 0.1364 14885TIP3 H1 1229 6.420 4.587 12.815 1.1619 0.9719 -0.7685 14885TIP3 H2 1230 6.355 4.652 12.936 -1.2296 -0.0387 -1.4596 14886TIP3 OH2 1231 7.863 11.355 0.320 -0.0603 0.1138 -0.7004 14886TIP3 H1 1232 7.841 11.418 0.252 -0.5408 0.9047 0.1661 14886TIP3 H2 1233 7.831 11.395 0.401 0.2119 -0.9499 -0.0495 14887TIP3 OH2 1234 8.015 3.344 11.747 -0.1362 0.0952 0.1215 14887TIP3 H1 1235 8.083 3.334 11.813 1.1490 2.3844 -0.7115 14887TIP3 H2 1236 8.058 3.393 11.676 -2.3009 0.4958 -1.0105 14888TIP3 OH2 1237 0.186 10.771 8.999 -0.4047 0.4596 -0.1652 14888TIP3 H1 1238 0.278 10.789 8.980 -0.0756 -0.3345 0.5848 14888TIP3 H2 1239 0.176 10.793 9.092 -1.1442 1.1793 -0.4055 14889TIP3 OH2 1240 1.824 3.185 12.138 0.4478 -0.0940 -0.1422 14889TIP3 H1 1241 1.747 3.240 12.123 -1.9138 -2.8967 0.5749 14889TIP3 H2 1242 1.844 3.148 12.052 0.2243 -0.2298 -0.1388 14890TIP3 OH2 1243 2.465 0.501 9.115 0.2643 0.1171 -0.7472 14890TIP3 H1 1244 2.381 0.486 9.160 -0.3436 2.9013 -0.7654 14890TIP3 H2 1245 2.448 0.478 9.024 -0.0832 -0.5452 -0.5226 14891TIP3 OH2 1246 6.916 2.431 4.226 0.4747 0.0130 -0.1345 14891TIP3 H1 1247 6.865 2.497 4.178 0.4120 1.2376 1.5176 14891TIP3 H2 1248 6.867 2.419 4.308 2.4851 0.8019 1.2630 14892TIP3 OH2 1249 1.659 7.626 1.216 -0.0578 0.2339 0.4146 14892TIP3 H1 1250 1.751 7.647 1.200 -0.2053 0.3584 -0.2899 14892TIP3 H2 1251 1.623 7.607 1.129 -0.3614 -1.1774 0.8233 14893TIP3 OH2 1252 2.131 9.282 2.531 0.4643 -0.3623 -0.4553 14893TIP3 H1 1253 2.058 9.221 2.542 0.0491 0.2598 0.4303 14893TIP3 H2 1254 2.116 9.324 2.447 -0.0102 -0.4960 -0.4375 14894TIP3 OH2 1255 1.531 8.167 2.224 -0.6105 -0.0150 -0.0881 14894TIP3 H1 1256 1.516 8.139 2.134 -1.0258 0.6859 -0.2500 14894TIP3 H2 1257 1.595 8.106 2.259 -0.1919 -0.0845 -0.9677 14895TIP3 OH2 1258 1.985 7.262 10.486 -0.0677 0.0100 0.2640 14895TIP3 H1 1259 1.913 7.324 10.481 -1.0457 -1.1977 -1.8523 14895TIP3 H2 1260 2.061 7.312 10.456 -0.1018 1.1201 1.9161 14896TIP3 OH2 1261 3.280 2.135 1.316 -0.0107 0.0701 -0.1735 14896TIP3 H1 1262 3.272 2.057 1.372 1.2914 0.2306 0.2724 14896TIP3 H2 1263 3.244 2.108 1.232 0.1800 -0.9449 0.0575 14897TIP3 OH2 1264 5.011 6.857 0.211 0.4207 0.1591 -0.1145 14897TIP3 H1 1265 5.106 6.869 0.218 0.7714 -1.6576 -1.1353 14897TIP3 H2 1266 4.991 6.784 0.269 -0.5878 1.2353 0.9707 14898TIP3 OH2 1267 1.716 11.004 1.449 0.3230 -0.6975 -0.3094 14898TIP3 H1 1268 1.759 11.072 1.397 1.2321 -1.0673 -0.0797 14898TIP3 H2 1269 1.757 11.011 1.535 -0.2880 -0.8876 0.0012 14899TIP3 OH2 1270 5.094 2.088 1.855 0.1294 -0.1703 -0.5620 14899TIP3 H1 1271 5.178 2.045 1.841 -1.1231 -3.1814 0.2876 14899TIP3 H2 1272 5.093 2.107 1.949 -0.7741 -1.8164 -0.1988 14900TIP3 OH2 1273 4.034 7.342 11.540 -0.8628 0.7184 0.0450 14900TIP3 H1 1274 4.001 7.382 11.460 -0.7717 1.4758 0.3693 14900TIP3 H2 1275 4.045 7.416 11.600 0.9559 0.4553 0.1093 14901TIP3 OH2 1276 10.378 5.745 8.443 0.0499 -0.1895 0.0998 14901TIP3 H1 1277 10.402 5.765 8.534 1.2648 0.2151 -0.2835 14901TIP3 H2 1278 10.439 5.675 8.418 -0.7132 -0.7529 -0.2089 14902TIP3 OH2 1279 7.836 11.106 1.179 -0.0072 0.0566 0.1418 14902TIP3 H1 1280 7.778 11.036 1.150 0.6225 0.0716 -1.2682 14902TIP3 H2 1281 7.791 11.146 1.253 -1.4058 -0.4313 -0.4069 14903TIP3 OH2 1282 7.719 3.314 11.127 0.0396 0.3250 0.6309 14903TIP3 H1 1283 7.804 3.271 11.114 -0.3836 -0.5831 0.8109 14903TIP3 H2 1284 7.667 3.288 11.051 -1.0580 -1.5879 1.9478 14904TIP3 OH2 1285 9.234 8.709 11.119 0.2780 0.2630 -0.0388 14904TIP3 H1 1286 9.273 8.629 11.155 0.4786 -0.9326 -2.6806 14904TIP3 H2 1287 9.143 8.705 11.146 0.5466 -0.1976 0.8675 14905TIP3 OH2 1288 1.931 8.085 11.965 -0.0909 0.5705 0.0222 14905TIP3 H1 1289 1.907 7.999 11.931 -0.0112 0.0488 1.2341 14905TIP3 H2 1290 2.025 8.092 11.948 0.1531 -0.1139 0.9786 14906TIP3 OH2 1291 9.725 1.041 8.869 0.1624 0.9956 0.1418 14906TIP3 H1 1292 9.694 1.028 8.958 1.2214 1.8495 0.6693 14906TIP3 H2 1293 9.732 0.953 8.832 -1.7238 0.7135 0.3662 14907TIP3 OH2 1294 6.254 11.001 12.729 -0.4026 0.3156 0.1857 14907TIP3 H1 1295 6.185 10.942 12.759 -0.4657 -0.0053 -0.5627 14907TIP3 H2 1296 6.333 10.972 12.775 -0.6181 0.2195 0.4921 14908TIP3 OH2 1297 5.121 0.232 2.133 0.5235 -0.4449 0.4878 14908TIP3 H1 1298 5.147 0.296 2.067 -2.0794 -1.4826 -1.7723 14908TIP3 H2 1299 5.176 0.155 2.115 0.9424 -0.1734 0.6072 14909TIP3 OH2 1300 1.207 2.313 11.130 -0.1658 -0.1291 0.4341 14909TIP3 H1 1301 1.287 2.279 11.088 -0.8914 0.5190 -1.5745 14909TIP3 H2 1302 1.158 2.355 11.059 -1.5668 0.8890 1.9215 14910TIP3 OH2 1303 5.989 1.456 10.691 0.4591 -0.2379 -0.0664 14910TIP3 H1 1304 6.010 1.527 10.752 2.9517 -1.2992 0.4635 14910TIP3 H2 1305 5.919 1.407 10.735 -0.9612 1.5402 -0.2192 14911TIP3 OH2 1306 8.529 0.940 1.533 0.1886 -0.7597 -0.3140 14911TIP3 H1 1307 8.597 0.875 1.547 1.1944 0.3573 0.1435 14911TIP3 H2 1308 8.452 0.889 1.508 0.6999 -2.1819 0.8825 14912TIP3 OH2 1309 6.751 4.286 9.484 -0.2420 0.6607 -0.1280 14912TIP3 H1 1310 6.706 4.348 9.427 -1.3836 -1.0134 -1.1399 14912TIP3 H2 1311 6.787 4.220 9.425 1.0361 0.3845 0.9024 14913TIP3 OH2 1312 1.246 4.183 11.690 -0.4288 0.1642 -0.2695 14913TIP3 H1 1313 1.315 4.140 11.741 0.2412 -0.5476 -1.7289 14913TIP3 H2 1314 1.171 4.123 11.696 -0.9201 0.8773 1.2100 14914TIP3 OH2 1315 10.776 2.587 9.096 0.0969 -0.4901 0.0190 14914TIP3 H1 1316 10.856 2.615 9.050 -0.2890 0.8766 0.1493 14914TIP3 H2 1317 10.727 2.537 9.030 0.2341 0.1908 -0.6068 14915TIP3 OH2 1318 1.455 3.037 11.169 -0.2074 -0.5332 -0.4692 14915TIP3 H1 1319 1.431 2.945 11.164 0.6348 -0.8254 0.5186 14915TIP3 H2 1320 1.371 3.084 11.165 -0.6981 -1.3741 -0.2493 14916TIP3 OH2 1321 2.390 9.383 10.127 -0.2662 -0.0298 -0.4514 14916TIP3 H1 1322 2.454 9.417 10.190 -0.4790 0.5273 -0.5341 14916TIP3 H2 1323 2.371 9.457 10.070 0.5009 -0.7142 -1.6587 14917TIP3 OH2 1324 6.972 2.762 9.939 0.7823 -0.1670 0.1326 14917TIP3 H1 1325 6.974 2.738 10.032 -0.1958 1.3772 0.5964 14917TIP3 H2 1326 7.034 2.835 9.932 0.4799 0.0498 -0.3316 14918TIP3 OH2 1327 6.506 0.879 11.221 0.4091 -0.3916 -0.0116 14918TIP3 H1 1328 6.593 0.889 11.259 -0.3755 2.7599 1.2794 14918TIP3 H2 1329 6.507 0.934 11.143 -0.7597 0.7695 0.7499 14919TIP3 OH2 1330 8.232 2.483 8.810 0.3060 0.8685 -0.7794 14919TIP3 H1 1331 8.225 2.394 8.844 -1.5872 1.1591 -0.3417 14919TIP3 H2 1332 8.261 2.535 8.885 -1.8596 1.1543 -0.0764 14920TIP3 OH2 1333 9.279 2.973 1.258 -0.0520 0.3388 -0.3451 14920TIP3 H1 1334 9.372 2.990 1.240 -0.0005 1.0378 0.5634 14920TIP3 H2 1335 9.235 2.992 1.175 0.6454 -0.2828 -0.8692 14921TIP3 OH2 1336 7.840 4.525 9.021 -0.3040 0.7895 0.0890 14921TIP3 H1 1337 7.890 4.468 8.962 0.7779 4.0505 -2.3959 14921TIP3 H2 1338 7.900 4.542 9.093 0.0090 0.2057 -0.0210 14922TIP3 OH2 1339 8.620 6.032 12.397 -0.4246 -0.0239 0.1463 14922TIP3 H1 1340 8.531 6.022 12.431 -0.1853 -0.2051 0.7300 14922TIP3 H2 1341 8.676 6.002 12.468 0.0761 -1.0754 -0.6713 14923TIP3 OH2 1342 6.915 5.174 8.210 0.1676 0.5488 -0.3662 14923TIP3 H1 1343 6.835 5.202 8.167 0.1260 1.2082 0.1373 14923TIP3 H2 1344 6.929 5.085 8.178 0.1353 1.0166 -1.7344 14924TIP3 OH2 1345 1.762 4.630 10.339 -0.1805 0.1025 0.1038 14924TIP3 H1 1346 1.772 4.610 10.432 -1.0118 -0.6140 0.0471 14924TIP3 H2 1347 1.699 4.703 10.336 -1.5373 -1.0332 0.0346 14925TIP3 OH2 1348 10.359 2.925 0.752 0.5377 0.2515 -0.0011 14925TIP3 H1 1349 10.432 2.872 0.718 1.5328 0.9978 0.8882 14925TIP3 H2 1350 10.352 2.898 0.844 -1.3620 -0.9226 -0.4457 14926TIP3 OH2 1351 10.193 6.705 2.093 -0.6118 0.1097 0.4894 14926TIP3 H1 1352 10.165 6.753 2.171 0.0053 -1.8635 2.0113 14926TIP3 H2 1353 10.172 6.613 2.112 0.8298 -0.6061 -1.0648 14927TIP3 OH2 1354 8.419 5.791 11.264 -0.0047 0.0130 -0.0345 14927TIP3 H1 1355 8.387 5.761 11.179 -0.4352 -1.3711 0.5792 14927TIP3 H2 1356 8.512 5.766 11.265 -0.4775 -1.9356 0.6759 14928TIP3 OH2 1357 8.291 4.470 0.254 -0.0284 0.2906 -0.1969 14928TIP3 H1 1358 8.305 4.554 0.297 1.4623 0.0977 -0.2555 14928TIP3 H2 1359 8.304 4.405 0.323 2.5123 -0.0267 -0.8957 14929TIP3 OH2 1360 3.391 6.894 3.640 0.7088 -0.3564 0.0384 14929TIP3 H1 1361 3.473 6.849 3.659 -1.0582 -2.9862 2.3525 14929TIP3 H2 1362 3.393 6.911 3.545 3.2237 -1.7201 -0.2181 14930TIP3 OH2 1363 6.871 1.249 2.585 -0.3701 -0.7647 0.5701 14930TIP3 H1 1364 6.936 1.189 2.550 -0.8781 -0.7814 -0.3710 14930TIP3 H2 1365 6.855 1.312 2.514 -0.4268 0.0079 1.2514 14931TIP3 OH2 1366 10.024 11.524 3.922 -0.1447 0.5216 -0.8164 14931TIP3 H1 1367 9.929 11.523 3.930 -0.1313 0.9070 -0.5960 14931TIP3 H2 1368 10.047 11.617 3.911 0.3373 0.6290 0.8540 14932TIP3 OH2 1369 7.029 2.429 1.976 0.2317 -0.1350 -0.4487 14932TIP3 H1 1370 7.054 2.340 2.000 -0.2056 -1.0535 -3.1181 14932TIP3 H2 1371 7.100 2.460 1.920 0.6951 1.5057 0.9399 14933TIP3 OH2 1372 6.284 1.395 11.883 -0.5251 0.0602 0.4948 14933TIP3 H1 1373 6.290 1.436 11.969 0.0530 -0.4057 0.6816 14933TIP3 H2 1374 6.210 1.335 11.890 0.3315 -0.9496 1.0881 14934TIP3 OH2 1375 11.476 4.527 0.601 0.1534 -0.0215 -0.9698 14934TIP3 H1 1376 11.491 4.469 0.527 0.8108 -0.4745 -0.4946 14934TIP3 H2 1377 11.441 4.607 0.562 -0.5098 -0.6238 -1.6615 14935TIP3 OH2 1378 5.633 10.809 3.590 -0.1528 0.5498 0.6246 14935TIP3 H1 1379 5.687 10.752 3.534 0.4574 0.2291 1.5156 14935TIP3 H2 1380 5.674 10.895 3.581 -1.7425 1.1558 -1.6060 14936TIP3 OH2 1381 2.395 5.152 8.921 -0.1030 0.1717 -0.2640 14936TIP3 H1 1382 2.346 5.073 8.948 0.8077 -0.3831 -0.1911 14936TIP3 H2 1383 2.368 5.167 8.831 -0.9604 0.3046 0.0066 14937TIP3 OH2 1384 0.637 4.087 3.723 -0.1650 -0.9589 -0.6129 14937TIP3 H1 1385 0.624 4.142 3.645 -2.8235 -0.3849 0.1415 14937TIP3 H2 1386 0.664 4.148 3.791 1.3148 -1.3333 -0.8328 14938TIP3 OH2 1387 4.302 4.495 9.746 0.7068 0.0178 -0.1959 14938TIP3 H1 1388 4.388 4.454 9.752 -0.4486 -2.5099 0.4827 14938TIP3 H2 1389 4.276 4.510 9.837 -0.2397 -0.8098 -0.3131 14939TIP3 OH2 1390 4.938 10.522 2.492 -0.0673 0.3068 0.1042 14939TIP3 H1 1391 4.887 10.600 2.471 -1.4475 -0.5468 0.1366 14939TIP3 H2 1392 4.925 10.465 2.415 0.3616 -0.1501 0.3696 14940TIP3 OH2 1393 8.706 5.820 3.688 0.0217 0.2584 0.5184 14940TIP3 H1 1394 8.737 5.730 3.681 -0.7844 -0.0848 1.2348 14940TIP3 H2 1395 8.634 5.816 3.751 0.9309 1.6426 1.7260 14941TIP3 OH2 1396 7.878 11.381 9.553 0.5056 0.0581 0.4251 14941TIP3 H1 1397 7.863 11.327 9.475 -0.9262 1.0744 -0.0565 14941TIP3 H2 1398 7.898 11.318 9.622 -1.8518 -1.2033 0.0757 14942TIP3 OH2 1399 5.206 4.991 11.394 -0.3552 -0.0942 -0.6119 14942TIP3 H1 1400 5.219 5.042 11.314 -1.1489 -0.9443 -1.3148 14942TIP3 H2 1401 5.115 5.006 11.418 -0.0152 0.4708 0.3815 14943TIP3 OH2 1402 8.800 11.626 10.354 -0.2406 0.0182 -0.4169 14943TIP3 H1 1403 8.782 11.572 10.277 2.2695 1.0265 -1.8068 14943TIP3 H2 1404 8.725 11.686 10.359 -0.0895 0.4616 -2.6016 14944TIP3 OH2 1405 11.833 8.562 10.153 -0.3202 -0.0253 0.0206 14944TIP3 H1 1406 11.923 8.588 10.131 -0.2175 -0.1639 0.2694 14944TIP3 H2 1407 11.786 8.644 10.165 -0.6409 0.0834 -1.7197 14945TIP3 OH2 1408 9.090 1.089 3.720 0.2257 0.3239 -0.2757 14945TIP3 H1 1409 9.006 1.051 3.693 0.1292 -0.6046 1.2207 14945TIP3 H2 1410 9.069 1.179 3.745 0.1120 0.8337 -2.0502 14946TIP3 OH2 1411 9.900 7.346 4.003 -0.3838 -0.3321 0.0863 14946TIP3 H1 1412 9.807 7.324 3.991 -0.8740 0.7838 1.5313 14946TIP3 H2 1413 9.937 7.339 3.915 -2.5912 2.4754 -1.2532 14947TIP3 OH2 1414 1.667 10.877 11.880 0.4932 0.0154 -0.7364 14947TIP3 H1 1415 1.728 10.948 11.857 1.3558 -1.2101 -2.4749 14947TIP3 H2 1416 1.599 10.920 11.932 0.5556 2.2985 -2.3661 14948TIP3 OH2 1417 11.368 9.828 9.697 0.0338 0.3636 -0.4124 14948TIP3 H1 1418 11.293 9.848 9.753 -1.0322 0.9643 -1.9725 14948TIP3 H2 1419 11.354 9.738 9.669 -0.8576 0.8721 -1.7255 14949TIP3 OH2 1420 9.782 5.647 12.083 0.2076 0.1500 -0.5137 14949TIP3 H1 1421 9.876 5.653 12.069 0.6515 -1.1440 1.4756 14949TIP3 H2 1422 9.772 5.648 12.178 -1.8603 0.8745 -0.6745 14950TIP3 OH2 1423 10.153 5.392 12.021 0.4511 0.4477 -0.0662 14950TIP3 H1 1424 10.194 5.385 11.934 0.0616 -0.5358 -0.1754 14950TIP3 H2 1425 10.227 5.384 12.082 0.4414 -1.5834 -0.2568 14951TIP3 OH2 1426 0.324 -0.031 11.565 0.6760 0.4993 0.4879 14951TIP3 H1 1427 0.288 0.050 11.528 -0.0313 0.4076 0.9560 14951TIP3 H2 1428 0.390 -0.001 11.629 -0.1210 0.7419 1.2193 14952TIP3 OH2 1429 9.107 9.733 3.876 0.0192 0.0024 -0.3005 14952TIP3 H1 1430 9.108 9.810 3.932 0.3490 0.2191 -0.5984 14952TIP3 H2 1431 9.135 9.661 3.933 0.1988 0.1926 -0.1454 14953TIP3 OH2 1432 6.345 6.613 11.054 -0.2997 -0.1269 0.4343 14953TIP3 H1 1433 6.323 6.521 11.065 0.9547 -0.1918 3.2342 14953TIP3 H2 1434 6.441 6.616 11.059 -0.1782 1.1470 -1.5820 14954TIP3 OH2 1435 7.683 1.107 4.602 -0.2351 -0.2876 0.1848 14954TIP3 H1 1436 7.595 1.075 4.584 -0.2292 -1.6588 2.1694 14954TIP3 H2 1437 7.737 1.028 4.605 0.3677 0.1381 2.3236 14955TIP3 OH2 1438 6.410 9.909 2.733 -0.3361 -0.1554 0.5670 14955TIP3 H1 1439 6.346 9.838 2.737 -0.6206 0.0905 0.4759 14955TIP3 H2 1440 6.432 9.927 2.824 -0.9125 0.2123 0.6439 14956TIP3 OH2 1441 4.597 8.235 2.985 0.6815 0.5559 -0.7723 14956TIP3 H1 1442 4.504 8.258 2.984 -0.1077 -2.2265 -2.7305 14956TIP3 H2 1443 4.630 8.272 3.067 -1.5217 3.6988 -1.1530 14957TIP3 OH2 1444 3.772 0.622 0.091 -0.1169 -0.7288 -0.0829 14957TIP3 H1 1445 3.849 0.678 0.081 0.7103 -1.5083 1.5149 14957TIP3 H2 1446 3.755 0.588 0.003 0.1948 0.8980 -0.8259 14958TIP3 OH2 1447 0.391 3.111 1.882 0.0801 0.0769 -0.4233 14958TIP3 H1 1448 0.389 3.073 1.969 -0.4080 -0.2725 -0.5825 14958TIP3 H2 1449 0.453 3.184 1.889 1.8846 -1.3828 -0.3919 14959TIP3 OH2 1450 11.291 11.369 10.192 -0.7682 -0.6261 0.2139 14959TIP3 H1 1451 11.314 11.407 10.107 -0.6986 -0.3748 0.3442 14959TIP3 H2 1452 11.314 11.437 10.256 0.0796 -1.1802 0.5130 14960TIP3 OH2 1453 11.801 3.514 8.098 0.2549 0.9423 0.1273 14960TIP3 H1 1454 11.811 3.461 8.018 -1.5587 0.4944 0.1636 14960TIP3 H2 1455 11.707 3.525 8.108 0.3720 0.2565 2.6785 14961TIP3 OH2 1456 6.502 4.535 2.471 0.8627 0.2965 0.7446 14961TIP3 H1 1457 6.467 4.447 2.489 2.4794 -0.6550 -0.4531 14961TIP3 H2 1458 6.440 4.594 2.513 -0.5592 -1.3901 1.1729 14962TIP3 OH2 1459 2.883 7.108 2.601 0.2523 -0.0210 -0.6534 14962TIP3 H1 1460 2.791 7.102 2.574 0.2884 -0.5302 -0.6673 14962TIP3 H2 1461 2.931 7.117 2.518 0.1988 0.4839 -0.6323 14963TIP3 OH2 1462 3.371 11.677 2.278 0.0438 0.1291 0.5675 14963TIP3 H1 1463 3.401 11.643 2.194 0.0122 2.1410 -0.3170 14963TIP3 H2 1464 3.316 11.607 2.314 0.5929 -1.0318 -0.7579 14964TIP3 OH2 1465 6.578 5.158 4.404 -0.3586 0.0376 -0.2957 14964TIP3 H1 1466 6.544 5.143 4.491 0.7745 -0.6810 0.0454 14964TIP3 H2 1467 6.503 5.148 4.346 -0.7600 -1.3038 0.4349 14965TIP3 OH2 1468 10.447 8.084 9.861 0.0794 -0.0030 -0.2980 14965TIP3 H1 1469 10.471 8.037 9.941 0.3121 -0.2134 -0.4867 14965TIP3 H2 1470 10.445 8.176 9.886 2.2388 0.1647 -0.5101 14966TIP3 OH2 1471 2.095 4.671 12.121 -0.0932 0.6234 -0.2928 14966TIP3 H1 1472 2.055 4.712 12.197 0.5322 -1.1454 1.0704 14966TIP3 H2 1473 2.154 4.737 12.086 -0.2741 1.4257 0.8618 14967TIP3 OH2 1474 4.862 7.020 1.498 -0.1286 0.2726 -0.3928 14967TIP3 H1 1475 4.846 6.955 1.430 0.3027 0.4533 -0.6724 14967TIP3 H2 1476 4.919 6.977 1.561 -0.6955 0.0372 -0.0327 14968TIP3 OH2 1477 0.292 0.118 0.463 -0.6131 0.5142 0.2136 14968TIP3 H1 1478 0.245 0.105 0.545 -0.9373 0.1792 -0.0281 14968TIP3 H2 1479 0.338 0.035 0.448 -0.9932 0.3848 -0.2298 14969TIP3 OH2 1480 6.530 6.441 2.638 -0.3741 -0.0329 0.2932 14969TIP3 H1 1481 6.556 6.404 2.722 -0.1444 0.2085 0.3305 14969TIP3 H2 1482 6.559 6.532 2.642 0.7704 -0.3289 -0.5301 14970TIP3 OH2 1483 6.081 2.017 11.048 -0.1853 -0.2207 -0.2738 14970TIP3 H1 1484 6.124 2.103 11.041 -0.0853 -0.1022 1.3106 14970TIP3 H2 1485 5.989 2.035 11.033 -0.3597 0.4319 1.3480 14971TIP3 OH2 1486 11.587 6.833 11.092 -0.4464 0.5156 0.3321 14971TIP3 H1 1487 11.570 6.880 11.010 -2.4783 -1.8956 -0.7691 14971TIP3 H2 1488 11.502 6.825 11.134 0.1284 -0.5580 1.3876 14972TIP3 OH2 1489 1.715 7.320 12.339 0.2055 0.9005 0.0567 14972TIP3 H1 1490 1.664 7.240 12.353 0.7748 0.2511 -1.3617 14972TIP3 H2 1491 1.691 7.377 12.412 0.6974 -1.0181 1.8162 14973TIP3 OH2 1492 9.391 9.327 4.007 0.0694 -0.0223 -0.0040 14973TIP3 H1 1493 9.387 9.294 3.918 -1.3668 3.4809 -1.4402 14973TIP3 H2 1494 9.479 9.364 4.015 0.3363 -0.6887 0.2145 14974TIP3 OH2 1495 5.255 5.252 3.441 0.4271 -0.2198 0.3632 14974TIP3 H1 1496 5.161 5.257 3.459 0.8489 2.5106 2.4268 14974TIP3 H2 1497 5.279 5.163 3.465 -1.3792 -0.5125 1.2937 14975TIP3 OH2 1498 7.701 1.675 10.456 0.8762 0.3073 0.2747 14975TIP3 H1 1499 7.701 1.648 10.548 1.4068 -0.6062 0.0251 14975TIP3 H2 1500 7.759 1.750 10.452 -0.0848 1.1029 0.8803 14976TIP3 OH2 1501 4.253 4.603 2.620 0.3410 -0.4900 0.4054 14976TIP3 H1 1502 4.293 4.517 2.634 0.3765 -0.4865 0.3293 14976TIP3 H2 1503 4.311 4.665 2.665 -2.0337 -0.8963 4.5294 14977TIP3 OH2 1504 1.611 2.406 2.065 -0.3970 0.1304 0.3330 14977TIP3 H1 1505 1.543 2.355 2.021 1.0152 -0.2883 -1.5109 14977TIP3 H2 1506 1.592 2.497 2.039 -1.2375 0.2435 1.2714 14978TIP3 OH2 1507 0.251 7.936 11.533 0.3761 -0.3770 -0.4274 14978TIP3 H1 1508 0.276 7.866 11.472 -0.0432 -0.6162 -0.3230 14978TIP3 H2 1509 0.156 7.944 11.523 0.2549 -0.6464 0.4367 14979TIP3 OH2 1510 4.034 5.113 3.273 -0.4183 -0.0533 0.4022 14979TIP3 H1 1511 4.118 5.097 3.317 -0.4977 -1.6088 0.0543 14979TIP3 H2 1512 4.058 5.139 3.184 -0.2716 -1.4211 0.0109 14980TIP3 OH2 1513 2.476 5.627 0.040 -0.0711 0.2658 0.5675 14980TIP3 H1 1514 2.480 5.689 0.113 -1.4799 -0.8327 1.6256 14980TIP3 H2 1515 2.476 5.682 -0.038 0.2431 1.5240 1.4189 14981TIP3 OH2 1516 1.301 2.814 0.569 -0.4935 0.0153 0.6193 14981TIP3 H1 1517 1.255 2.780 0.646 1.4839 -0.5276 1.6568 14981TIP3 H2 1518 1.392 2.788 0.583 -0.3677 -2.2330 -3.0884 14982TIP3 OH2 1519 9.724 0.925 3.386 0.2995 0.1368 -0.2323 14982TIP3 H1 1520 9.663 0.856 3.411 -0.9769 0.7822 -1.4106 14982TIP3 H2 1521 9.705 0.942 3.294 -0.7745 3.3272 0.4424 14983TIP3 OH2 1522 4.543 11.278 11.121 0.1347 0.7294 0.5320 14983TIP3 H1 1523 4.593 11.359 11.118 1.0408 0.1670 -0.4928 14983TIP3 H2 1524 4.579 11.230 11.195 2.2486 -0.3281 -1.0920 14984TIP3 OH2 1525 7.685 2.599 10.085 -0.1712 0.3796 0.2568 14984TIP3 H1 1526 7.689 2.504 10.101 1.9227 0.6062 1.4555 14984TIP3 H2 1527 7.673 2.637 10.172 2.8727 1.3257 0.3727 14985TIP3 OH2 1528 2.888 5.719 2.682 0.4229 -0.0607 0.0196 14985TIP3 H1 1529 2.830 5.755 2.614 0.8634 -1.9095 -1.4195 14985TIP3 H2 1530 2.976 5.739 2.651 0.6502 -1.6885 -0.4568 14986TIP3 OH2 1531 11.236 10.403 11.712 0.3680 0.2801 -0.6444 14986TIP3 H1 1532 11.295 10.427 11.783 0.7175 0.6376 -1.0428 14986TIP3 H2 1533 11.197 10.320 11.739 2.3926 -0.9167 -1.1367 14987TIP3 OH2 1534 4.809 2.840 4.854 -0.5858 0.5332 -0.4749 14987TIP3 H1 1535 4.727 2.857 4.809 -0.6505 2.3542 0.2304 14987TIP3 H2 1536 4.792 2.864 4.945 -0.0236 -1.6135 0.2667 14988TIP3 OH2 1537 10.131 7.487 9.901 -0.0937 -0.1877 0.3872 14988TIP3 H1 1538 10.159 7.401 9.869 1.4775 0.4363 -0.0273 14988TIP3 H2 1539 10.159 7.490 9.992 1.1743 0.3927 0.0057 14989TIP3 OH2 1540 0.548 5.007 12.247 0.2304 -0.1284 0.2889 14989TIP3 H1 1541 0.523 5.011 12.155 -0.0713 2.3496 0.4039 14989TIP3 H2 1542 0.640 4.981 12.246 0.3795 0.3871 -0.7437 14990TIP3 OH2 1543 3.177 9.471 1.351 0.2456 -0.6566 -0.0240 14990TIP3 H1 1544 3.242 9.485 1.421 1.1881 -1.2329 -0.7609 14990TIP3 H2 1545 3.224 9.420 1.285 -0.0666 1.3180 -1.8786 14991TIP3 OH2 1546 8.324 3.840 11.856 0.1472 0.3200 -0.2203 14991TIP3 H1 1547 8.348 3.773 11.920 0.6202 -0.6185 -1.3218 14991TIP3 H2 1548 8.295 3.790 11.779 -1.4066 1.4141 -0.3916 14992TIP3 OH2 1549 9.591 10.588 12.014 0.1466 -0.4195 0.6332 14992TIP3 H1 1550 9.575 10.655 11.949 1.0228 -0.2050 0.6314 14992TIP3 H2 1551 9.605 10.636 12.096 -1.1563 -0.6909 1.0514 14993TIP3 OH2 1552 9.554 2.316 8.861 0.3342 0.5103 0.1905 14993TIP3 H1 1553 9.500 2.345 8.788 0.9873 -0.2651 -0.6089 14993TIP3 H2 1554 9.498 2.328 8.938 0.0758 2.4747 -0.2710 14994TIP3 OH2 1555 9.339 10.633 1.611 0.0611 -0.1123 -0.0874 14994TIP3 H1 1556 9.295 10.633 1.526 1.0989 -1.7428 -0.6787 14994TIP3 H2 1557 9.286 10.575 1.666 0.9881 -1.4824 -0.5773 14995TIP3 OH2 1558 0.355 10.349 1.529 -0.0396 -0.0939 -0.0749 14995TIP3 H1 1559 0.385 10.342 1.620 0.0339 -0.0722 -0.0976 14995TIP3 H2 1560 0.429 10.387 1.482 -0.4692 0.9373 0.0633 14996TIP3 OH2 1561 0.453 0.696 8.740 -0.1998 0.2763 0.5170 14996TIP3 H1 1562 0.428 0.644 8.817 -0.8522 -1.3757 -0.7544 14996TIP3 H2 1563 0.546 0.678 8.729 -0.5991 -1.3721 -0.4119 14997TIP3 OH2 1564 6.489 0.569 3.548 -0.7618 0.1966 -0.2566 14997TIP3 H1 1565 6.552 0.506 3.583 -0.1664 1.1607 0.4295 14997TIP3 H2 1566 6.481 0.546 3.455 1.1739 0.5293 -0.5417 14998TIP3 OH2 1567 0.669 10.031 10.273 -0.5758 -0.0160 0.3079 14998TIP3 H1 1568 0.760 10.026 10.302 -0.1721 0.6456 -0.7676 14998TIP3 H2 1569 0.664 9.971 10.199 -1.0499 -0.1427 0.4401 14999TIP3 OH2 1570 9.754 0.442 0.299 -0.2774 -0.2594 0.1834 14999TIP3 H1 1571 9.836 0.470 0.259 -1.7240 0.5056 -2.4683 14999TIP3 H2 1572 9.699 0.520 0.299 -1.6918 -1.2149 -0.0136 15000TIP3 OH2 1573 3.521 8.826 10.264 -0.9563 -0.1067 -0.2174 15000TIP3 H1 1574 3.487 8.891 10.326 0.3306 -2.3930 3.1732 15000TIP3 H2 1575 3.468 8.748 10.280 0.5768 -1.2900 -0.7097 15001TIP3 OH2 1576 3.161 11.500 8.311 0.2583 -0.8144 -0.3465 15001TIP3 H1 1577 3.130 11.411 8.295 0.1159 -0.5967 -1.3595 15001TIP3 H2 1578 3.157 11.510 8.406 0.1380 -1.8350 -0.2290 15002TIP3 OH2 1579 0.528 10.255 3.433 -0.6328 -0.2395 -0.2735 15002TIP3 H1 1580 0.515 10.241 3.526 -1.2975 -0.3063 -0.3673 15002TIP3 H2 1581 0.439 10.253 3.396 -0.3778 -0.2230 -0.9038 15003TIP3 OH2 1582 7.372 5.936 12.311 -0.3213 0.5931 0.2579 15003TIP3 H1 1583 7.388 5.895 12.226 0.6430 0.0504 0.6855 15003TIP3 H2 1584 7.334 6.021 12.289 -1.7076 -0.2118 -0.6650 15004TIP3 OH2 1585 1.977 11.286 9.764 -0.3681 -0.1909 -0.2359 15004TIP3 H1 1586 2.033 11.320 9.694 3.7494 -1.0863 2.2207 15004TIP3 H2 1587 1.912 11.233 9.719 2.5587 -1.4577 -3.4727 15005TIP3 OH2 1588 6.463 0.720 2.720 -0.4624 0.2211 -0.4338 15005TIP3 H1 1589 6.418 0.804 2.731 -1.8997 -0.5462 -0.3125 15005TIP3 H2 1590 6.394 0.655 2.725 0.4385 -0.9090 -1.8720 15006TIP3 OH2 1591 2.809 4.119 12.554 -0.2099 0.2003 0.2335 15006TIP3 H1 1592 2.736 4.178 12.577 0.0875 0.6551 0.0178 15006TIP3 H2 1593 2.816 4.125 12.459 -0.0827 -0.0740 0.2254 15007TIP3 OH2 1594 6.727 6.923 9.229 0.2663 0.1708 -0.2838 15007TIP3 H1 1595 6.773 6.941 9.311 -1.2415 -1.6624 1.0755 15007TIP3 H2 1596 6.641 6.965 9.240 0.2060 0.2812 -1.1177 15008TIP3 OH2 1597 0.285 11.621 12.022 -0.6801 -0.2997 0.2360 15008TIP3 H1 1598 0.302 11.680 12.095 -0.2154 3.1496 -2.4159 15008TIP3 H2 1599 0.370 11.582 12.001 -0.9166 -1.7364 1.7455 15009TIP3 OH2 1600 1.312 4.576 0.281 0.4671 0.0510 -0.2357 15009TIP3 H1 1601 1.329 4.656 0.231 0.4931 0.2630 0.1007 15009TIP3 H2 1602 1.336 4.599 0.371 -1.4265 0.3239 0.2498 15010TIP3 OH2 1603 7.251 4.196 12.625 -0.6637 -0.1620 -0.3079 15010TIP3 H1 1604 7.178 4.161 12.574 1.0602 -1.7665 -1.8088 15010TIP3 H2 1605 7.263 4.284 12.591 0.4412 -1.1869 -2.8149 15011TIP3 OH2 1606 1.963 8.611 11.797 -0.4106 -0.1549 -0.0751 15011TIP3 H1 1607 1.900 8.548 11.833 -0.6852 -1.4881 -2.6895 15011TIP3 H2 1608 1.925 8.696 11.818 -1.8484 -0.8969 0.4982 15012TIP3 OH2 1609 9.958 5.043 3.400 0.6460 -0.4319 -0.0631 15012TIP3 H1 1610 9.926 5.060 3.489 1.1861 0.0244 0.0561 15012TIP3 H2 1611 9.886 4.998 3.356 -0.2217 0.6920 0.1446 15013TIP3 OH2 1612 0.415 8.974 3.902 -0.1866 -0.1414 -0.2327 15013TIP3 H1 1613 0.482 8.912 3.873 1.2541 1.6655 -1.0092 15013TIP3 H2 1614 0.463 9.056 3.915 -1.6113 0.3518 2.7898 15014TIP3 OH2 1615 1.008 4.008 1.649 -0.0382 0.2056 -0.1727 15014TIP3 H1 1616 0.934 4.052 1.690 -0.0189 -0.0505 0.1390 15014TIP3 H2 1617 1.048 3.957 1.719 0.4936 0.4180 -0.3173 15015TIP3 OH2 1618 1.959 8.696 10.506 0.0846 -0.0188 0.1482 15015TIP3 H1 1619 2.034 8.637 10.497 1.4253 1.6893 -0.4152 15015TIP3 H2 1620 1.968 8.758 10.434 -1.6805 0.4623 0.2918 15016TIP3 OH2 1621 9.191 5.884 11.906 -0.4866 -0.1632 -0.3360 15016TIP3 H1 1622 9.276 5.846 11.885 0.1919 0.3075 1.3909 15016TIP3 H2 1623 9.151 5.901 11.821 0.1764 -2.4456 -1.1909 15017TIP3 OH2 1624 7.222 7.688 11.972 -0.1098 0.4037 0.1753 15017TIP3 H1 1625 7.308 7.650 11.988 0.0688 0.5274 -0.4623 15017TIP3 H2 1626 7.161 7.615 11.985 0.3218 -0.5028 -2.3153 15018TIP3 OH2 1627 9.909 0.355 10.416 -0.0336 0.2185 -0.1190 15018TIP3 H1 1628 9.864 0.433 10.383 -0.5468 -0.2393 -0.5011 15018TIP3 H2 1629 9.886 0.352 10.509 -1.5532 -0.5217 -0.4933 15019TIP3 OH2 1630 0.604 8.506 3.379 -0.5248 -0.2067 -0.3906 15019TIP3 H1 1631 0.565 8.551 3.454 -2.1432 -0.0677 -1.2743 15019TIP3 H2 1632 0.546 8.431 3.364 0.2872 -0.7325 -0.9617 15020TIP3 OH2 1633 8.119 10.430 11.045 -0.3433 0.4286 -0.1940 15020TIP3 H1 1634 8.103 10.345 11.086 0.4725 0.2594 -0.2127 15020TIP3 H2 1635 8.067 10.492 11.097 0.4276 0.1734 0.9138 15021TIP3 OH2 1636 6.611 11.822 12.074 -0.7187 0.0166 -0.0499 15021TIP3 H1 1637 6.555 11.790 12.003 0.3905 1.3041 -1.5859 15021TIP3 H2 1638 6.564 11.897 12.111 -0.2755 0.7870 -1.0045 15022TIP3 OH2 1639 6.666 10.626 10.843 -0.2691 -0.0687 -0.2767 15022TIP3 H1 1640 6.579 10.665 10.857 -1.5615 -1.4964 -3.2672 15022TIP3 H2 1641 6.710 10.687 10.783 0.5466 0.2794 0.6527 15023TIP3 OH2 1642 11.426 2.841 12.508 -0.2400 -0.2223 0.0488 15023TIP3 H1 1643 11.464 2.753 12.513 0.3866 0.1065 1.4728 15023TIP3 H2 1644 11.446 2.870 12.419 1.7598 -0.5775 0.3257 15024TIP3 OH2 1645 5.786 8.370 1.431 0.3310 -0.2054 0.4934 15024TIP3 H1 1646 5.701 8.335 1.404 0.4515 -0.9845 1.0779 15024TIP3 H2 1647 5.771 8.464 1.440 0.0087 -0.0554 -1.1825 15025TIP3 OH2 1648 1.888 10.139 4.220 -0.1437 0.1649 0.1546 15025TIP3 H1 1649 1.887 10.172 4.130 -0.6088 -0.5313 -0.1058 15025TIP3 H2 1650 1.900 10.217 4.274 0.5774 0.5381 -0.5334 15026TIP3 OH2 1651 11.117 3.500 10.298 0.0076 0.4845 0.1143 15026TIP3 H1 1652 11.210 3.491 10.276 -0.4309 -2.3212 -1.0039 15026TIP3 H2 1653 11.088 3.574 10.245 1.4503 0.9760 -0.0505 15027TIP3 OH2 1654 7.635 1.694 9.364 0.7297 -0.0826 0.3656 15027TIP3 H1 1655 7.647 1.734 9.278 -0.4432 0.0718 0.2564 15027TIP3 H2 1656 7.721 1.698 9.404 1.2845 -0.0939 -0.7721 15028TIP3 OH2 1657 2.707 0.176 2.907 0.2684 -0.1334 0.6156 15028TIP3 H1 1658 2.680 0.254 2.859 2.5284 0.7302 0.6164 15028TIP3 H2 1659 2.683 0.103 2.850 0.5936 0.7352 -0.6788 15029TIP3 OH2 1660 5.762 8.129 12.046 0.6354 0.2971 0.3763 15029TIP3 H1 1661 5.821 8.128 11.970 1.6949 -0.9149 1.1732 15029TIP3 H2 1662 5.714 8.047 12.041 0.8274 0.1304 1.0916 15030TIP3 OH2 1663 8.218 0.011 3.772 -0.2707 0.4418 -0.0492 15030TIP3 H1 1664 8.164 0.087 3.750 0.2863 1.8122 2.8450 15030TIP3 H2 1665 8.160 -0.064 3.757 -1.6734 1.5932 -0.6748 15031TIP3 OH2 1666 0.282 9.962 3.004 -0.5889 -0.4513 -0.2787 15031TIP3 H1 1667 0.321 9.898 3.064 -2.4922 -1.2516 0.1775 15031TIP3 H2 1668 0.344 9.968 2.932 1.1111 -0.4727 1.1154 15032TIP3 OH2 1669 2.211 1.365 9.450 0.3965 0.4162 0.0426 15032TIP3 H1 1670 2.179 1.290 9.400 -0.2605 0.2393 0.6935 15032TIP3 H2 1671 2.212 1.334 9.541 -1.0070 1.5249 0.4819 15033TIP3 OH2 1672 1.155 9.041 3.189 -0.1984 0.1427 -0.0207 15033TIP3 H1 1673 1.142 9.024 3.096 -3.9542 -1.2971 0.5981 15033TIP3 H2 1674 1.212 8.969 3.218 -0.1667 -0.2244 -0.9529 15034TIP3 OH2 1675 7.504 5.045 1.604 0.4214 -0.0204 -0.0898 15034TIP3 H1 1676 7.473 4.966 1.560 2.9505 -1.1209 -0.0881 15034TIP3 H2 1677 7.469 5.118 1.553 -2.3546 -1.0666 0.1699 15035TIP3 OH2 1678 8.841 6.676 9.463 0.2284 0.0913 -0.8493 15035TIP3 H1 1679 8.797 6.592 9.451 0.5952 0.1696 -3.3074 15035TIP3 H2 1680 8.926 6.666 9.419 0.2666 1.7489 -1.2401 15036TIP3 OH2 1681 3.687 7.719 10.588 0.1966 -0.4292 0.1430 15036TIP3 H1 1682 3.744 7.796 10.582 0.5220 -0.7193 -0.7493 15036TIP3 H2 1683 3.731 7.661 10.650 0.1066 -0.0293 0.5862 15037TIP3 OH2 1684 4.646 9.078 12.746 -0.4507 0.5958 -0.3119 15037TIP3 H1 1685 4.625 8.992 12.712 -1.3864 0.4833 0.5040 15037TIP3 H2 1686 4.729 9.101 12.705 1.2613 -1.8676 1.5444 15038TIP3 OH2 1687 7.369 8.108 11.840 -0.4235 0.2372 -0.1360 15038TIP3 H1 1688 7.346 8.021 11.806 1.7843 -1.4919 2.3285 15038TIP3 H2 1689 7.286 8.145 11.870 -1.1730 -2.2484 1.1829 15039TIP3 OH2 1690 5.775 11.261 4.625 -0.4170 0.7306 0.4164 15039TIP3 H1 1691 5.684 11.277 4.650 0.1334 1.4884 2.1726 15039TIP3 H2 1692 5.815 11.224 4.704 0.4801 -0.9915 -0.7857 15040TIP3 OH2 1693 8.295 6.633 0.825 -0.0172 -0.7781 0.3123 15040TIP3 H1 1694 8.389 6.645 0.835 0.1003 -1.8250 0.6034 15040TIP3 H2 1695 8.284 6.600 0.735 -0.2900 0.9884 -0.3310 15041TIP3 OH2 1696 5.226 4.628 2.469 -0.8365 0.0583 0.4083 15041TIP3 H1 1697 5.315 4.631 2.433 -1.0299 -0.6952 -0.1571 15041TIP3 H2 1698 5.196 4.539 2.450 -1.5421 0.1662 1.0126 15042TIP3 OH2 1699 7.385 6.209 11.091 -0.9149 0.2156 0.2253 15042TIP3 H1 1700 7.417 6.297 11.111 -0.8917 0.3201 -0.2749 15042TIP3 H2 1701 7.359 6.213 10.999 -0.4751 -0.4331 0.0697 15043TIP3 OH2 1702 2.753 9.244 3.355 -0.1294 0.8057 -0.2560 15043TIP3 H1 1703 2.710 9.203 3.429 -1.4786 -0.3733 -1.6385 15043TIP3 H2 1704 2.695 9.316 3.330 -0.3137 0.4421 -0.9035 15044TIP3 OH2 1705 0.398 11.097 10.060 0.2649 0.3017 -0.0288 15044TIP3 H1 1706 0.440 11.182 10.053 0.3463 0.1734 -1.2246 15044TIP3 H2 1707 0.468 11.037 10.085 -0.0862 0.8118 2.5238 15045TIP3 OH2 1708 0.978 1.205 3.133 0.5823 0.3816 0.1304 15045TIP3 H1 1709 0.928 1.236 3.058 1.1249 3.6540 0.9607 15045TIP3 H2 1710 0.918 1.147 3.180 -0.9340 0.9044 -1.0817 15046TIP3 OH2 1711 4.746 2.821 0.890 0.1394 0.2470 -0.2349 15046TIP3 H1 1712 4.660 2.801 0.926 1.0559 -0.6998 1.5312 15046TIP3 H2 1713 4.744 2.787 0.801 -0.4034 -2.4026 0.7014 15047TIP3 OH2 1714 10.706 6.028 10.870 -0.4097 0.1042 0.0199 15047TIP3 H1 1715 10.776 6.083 10.906 0.1316 0.8884 -2.0738 15047TIP3 H2 1716 10.669 5.983 10.946 1.0583 1.1705 1.4332 15048TIP3 OH2 1717 11.017 5.007 9.440 -0.1304 0.5010 -0.7242 15048TIP3 H1 1718 10.978 4.967 9.517 0.3872 0.6070 -0.4035 15048TIP3 H2 1719 11.109 4.982 9.444 0.1587 1.5478 -0.6316 15049TIP3 OH2 1720 2.648 7.344 9.547 0.1181 0.6007 -0.2879 15049TIP3 H1 1721 2.673 7.254 9.567 -0.7460 0.5279 0.5739 15049TIP3 H2 1722 2.598 7.338 9.466 -0.4763 0.2115 0.1030 15050TIP3 OH2 1723 4.219 10.103 2.454 0.0304 0.2430 -0.3634 15050TIP3 H1 1724 4.284 10.122 2.386 -0.2915 0.2487 -0.6689 15050TIP3 H2 1725 4.164 10.034 2.417 0.2669 -0.2385 0.1560 15051TIP3 OH2 1726 4.768 3.364 2.464 -0.4359 0.1930 0.7850 15051TIP3 H1 1727 4.702 3.372 2.533 0.8109 -1.0650 2.1771 15051TIP3 H2 1728 4.788 3.455 2.441 -1.5889 0.6204 1.3669 15052TIP3 OH2 1729 0.931 1.593 10.638 0.1079 -0.1629 -0.5306 15052TIP3 H1 1730 1.011 1.565 10.681 -0.1782 -0.7449 -0.3580 15052TIP3 H2 1731 0.863 1.535 10.673 -1.0540 2.3989 1.8911 15053TIP3 OH2 1732 3.454 7.884 3.637 0.0841 -0.3376 0.0731 15053TIP3 H1 1733 3.430 7.848 3.722 1.9689 0.5347 1.0254 15053TIP3 H2 1734 3.469 7.978 3.653 -0.8187 0.1331 -1.5151 15054TIP3 OH2 1735 1.852 3.017 11.023 -0.2554 0.0281 0.2899 15054TIP3 H1 1736 1.925 3.025 11.085 0.8153 1.4435 -1.0830 15054TIP3 H2 1737 1.791 3.086 11.049 0.6046 1.2018 -0.7174 15055TIP3 OH2 1738 0.464 3.771 12.082 -0.2149 0.3658 0.3330 15055TIP3 H1 1739 0.553 3.757 12.113 0.0125 0.9333 -0.0399 15055TIP3 H2 1740 0.467 3.747 11.989 -0.5560 -0.0147 0.4162 15056TIP3 OH2 1741 10.748 6.382 1.585 -0.0849 -0.1598 0.2707 15056TIP3 H1 1742 10.756 6.474 1.610 -1.3729 -0.2819 1.2180 15056TIP3 H2 1743 10.671 6.378 1.528 -0.9302 -0.8452 1.4162 15057TIP3 OH2 1744 1.220 1.469 11.476 0.2143 0.1034 0.0798 15057TIP3 H1 1745 1.247 1.554 11.510 1.2879 -0.4425 0.6487 15057TIP3 H2 1746 1.283 1.407 11.513 0.7434 -0.6839 -1.9665 15058TIP3 OH2 1747 7.297 11.575 0.133 0.3847 0.1950 -0.0328 15058TIP3 H1 1748 7.349 11.501 0.102 1.4055 0.4379 1.0383 15058TIP3 H2 1749 7.356 11.624 0.191 -0.2165 1.9255 -0.7963 15059TIP3 OH2 1750 2.482 9.758 1.201 0.4161 -0.0946 0.0523 15059TIP3 H1 1751 2.453 9.821 1.267 -4.0335 0.6451 -2.2446 15059TIP3 H2 1752 2.492 9.810 1.122 2.1060 -1.5103 -0.7292 15060TIP3 OH2 1753 6.905 9.059 8.417 0.3141 0.2963 -0.3984 15060TIP3 H1 1754 6.869 9.041 8.330 3.1336 0.8820 -1.8312 15060TIP3 H2 1755 6.876 9.148 8.437 -1.1603 -0.1940 -0.2349 15061TIP3 OH2 1756 4.795 3.834 1.582 0.4296 0.1653 0.2416 15061TIP3 H1 1757 4.795 3.756 1.637 0.4907 0.5381 0.7861 15061TIP3 H2 1758 4.747 3.899 1.634 -0.9636 0.0496 -0.8562 15062TIP3 OH2 1759 2.188 11.427 4.156 -0.3578 0.2154 0.2043 15062TIP3 H1 1760 2.102 11.445 4.118 -0.9770 -0.0946 1.3995 15062TIP3 H2 1761 2.171 11.419 4.250 1.4310 3.2359 0.9206 15063TIP3 OH2 1762 2.556 11.463 9.484 0.1273 -0.0992 -0.4143 15063TIP3 H1 1763 2.637 11.489 9.441 -0.2449 0.2553 -0.9074 15063TIP3 H2 1764 2.581 11.389 9.540 0.5020 -0.9532 -1.6820 15064TIP3 OH2 1765 0.104 1.147 7.849 0.2474 0.3283 0.1115 15064TIP3 H1 1766 0.025 1.094 7.839 -0.3499 0.9298 1.3491 15064TIP3 H2 1767 0.176 1.086 7.838 -0.3009 0.1091 -2.9951 15065TIP3 OH2 1768 0.680 6.436 12.626 -0.4163 0.6968 -0.3153 15065TIP3 H1 1769 0.648 6.353 12.661 2.8975 -0.6338 -0.0420 15065TIP3 H2 1770 0.676 6.497 12.699 1.1266 -0.4836 0.8081 15066TIP3 OH2 1771 5.197 10.426 4.812 -0.1574 0.0405 0.2120 15066TIP3 H1 1772 5.126 10.417 4.748 0.4580 -0.8410 -0.3664 15066TIP3 H2 1773 5.183 10.354 4.873 -0.8495 0.9846 1.2122 15067TIP3 OH2 1774 0.934 10.155 1.999 -0.4657 -0.5128 0.0387 15067TIP3 H1 1775 1.003 10.146 1.934 -0.6857 0.0973 -0.2906 15067TIP3 H2 1776 0.890 10.070 2.000 0.4158 -0.9765 0.4074 15068TIP3 OH2 1777 0.673 9.824 10.080 0.2447 0.5719 0.0070 15068TIP3 H1 1778 0.600 9.767 10.054 1.2617 -1.6327 1.6106 15068TIP3 H2 1779 0.730 9.825 10.004 -0.4577 0.5749 -0.5307 15069TIP3 OH2 1780 2.911 11.051 4.402 -0.4489 -0.4843 0.3777 15069TIP3 H1 1781 2.847 11.112 4.439 -1.5843 -0.1120 -2.0242 15069TIP3 H2 1782 2.923 11.080 4.312 1.6861 -1.7235 0.1990 15070TIP3 OH2 1783 7.953 2.246 1.301 0.3802 0.4098 -0.4040 15070TIP3 H1 1784 7.872 2.244 1.252 0.7375 0.3909 -1.0051 15070TIP3 H2 1785 7.926 2.242 1.393 -0.2444 -1.0676 -0.6172 15071TIP3 OH2 1786 2.138 4.998 3.978 0.1496 -0.0455 -0.3786 15071TIP3 H1 1787 2.145 4.989 3.883 -1.7058 0.7573 -0.6340 15071TIP3 H2 1788 2.092 4.919 4.006 -2.6867 1.3561 -0.7033 15072TIP3 OH2 1789 6.363 2.684 11.956 -0.1729 -0.3068 0.6760 15072TIP3 H1 1790 6.391 2.636 12.034 -1.0924 -1.3279 0.3929 15072TIP3 H2 1791 6.426 2.657 11.888 0.3626 0.2464 0.9433 15073TIP3 OH2 1792 11.235 3.228 10.368 -0.4810 -0.3768 -0.1463 15073TIP3 H1 1793 11.321 3.199 10.335 -0.4282 0.1425 -0.4662 15073TIP3 H2 1794 11.243 3.220 10.463 0.6971 1.7185 -0.0139 15074TIP3 OH2 1795 6.796 4.607 0.310 0.3285 0.0696 -0.1625 15074TIP3 H1 1796 6.720 4.575 0.359 0.8457 0.1555 0.7141 15074TIP3 H2 1797 6.768 4.604 0.218 -1.0469 0.9375 0.2006 15075TIP3 OH2 1798 7.257 7.603 1.433 -0.0390 0.1446 -0.2750 15075TIP3 H1 1799 7.331 7.568 1.383 0.3659 0.5242 0.0421 15075TIP3 H2 1800 7.239 7.688 1.391 -0.0328 0.2306 -0.1042 15076TIP3 OH2 1801 11.654 5.907 3.652 -0.1738 0.8568 -0.1214 15076TIP3 H1 1802 11.566 5.876 3.676 -0.0271 0.7632 0.2970 15076TIP3 H2 1803 11.677 5.969 3.720 1.0402 -0.8455 1.1115 15077TIP3 OH2 1804 11.591 7.022 3.036 -0.1966 0.2981 0.7612 15077TIP3 H1 1805 11.638 7.086 2.981 0.6585 -0.4200 0.6354 15077TIP3 H2 1806 11.632 7.030 3.122 -0.6138 0.4678 0.9416 15078TIP3 OH2 1807 0.779 3.916 10.485 -0.2675 -0.1148 -0.1526 15078TIP3 H1 1808 0.781 3.888 10.394 0.8948 -0.4711 -0.0411 15078TIP3 H2 1809 0.739 3.843 10.532 -0.3833 -0.1509 -0.3067 15079TIP3 OH2 1810 10.719 6.770 12.154 0.3821 -0.4386 -0.9134 15079TIP3 H1 1811 10.751 6.759 12.065 -0.5607 0.6203 -1.4031 15079TIP3 H2 1812 10.756 6.855 12.182 0.2132 -0.4988 -0.4968 15080TIP3 OH2 1813 8.373 8.889 10.389 0.0052 0.0020 -0.0433 15080TIP3 H1 1814 8.448 8.939 10.421 0.5351 -1.6289 1.4256 15080TIP3 H2 1815 8.398 8.860 10.301 0.8593 -0.0471 0.2083 15081TIP3 OH2 1816 8.838 4.432 2.865 0.7048 -0.3337 -0.2537 15081TIP3 H1 1817 8.880 4.515 2.886 -1.0696 0.4359 0.4149 15081TIP3 H2 1818 8.856 4.376 2.941 -0.0869 0.2478 0.3827 15082TIP3 OH2 1819 5.468 6.243 3.497 0.2509 0.2924 -0.6156 15082TIP3 H1 1820 5.391 6.197 3.530 0.8178 0.4432 0.9992 15082TIP3 H2 1821 5.533 6.235 3.567 0.3357 3.6649 -0.1451 15083TIP3 OH2 1822 11.611 4.185 2.864 0.7349 0.2100 0.5838 15083TIP3 H1 1823 11.601 4.218 2.774 1.8611 1.0609 0.7568 15083TIP3 H2 1824 11.621 4.091 2.853 0.6655 0.2790 -0.1706 15084TIP3 OH2 1825 0.868 11.237 0.699 0.2019 -0.1687 0.7618 15084TIP3 H1 1826 0.781 11.249 0.663 1.3760 0.2404 -2.1985 15084TIP3 H2 1827 0.867 11.286 0.782 -1.3309 2.8918 -0.9067 15085TIP3 OH2 1828 2.007 2.348 8.762 0.7868 0.0687 0.1185 15085TIP3 H1 1829 2.024 2.273 8.818 -0.7831 -0.9131 -0.6555 15085TIP3 H2 1830 1.983 2.310 8.677 0.7308 1.4579 -0.5218 15086TIP3 OH2 1831 7.359 4.404 9.529 0.2245 -0.0726 -0.2064 15086TIP3 H1 1832 7.419 4.411 9.603 0.9025 -1.6947 -0.5547 15086TIP3 H2 1833 7.329 4.313 9.531 -0.5488 0.1358 -1.3136 15087TIP3 OH2 1834 3.811 7.173 11.106 0.1265 0.1810 0.0964 15087TIP3 H1 1835 3.880 7.111 11.132 -1.0235 -1.4853 -0.6792 15087TIP3 H2 1836 3.858 7.242 11.059 1.3271 -0.6667 -0.0013 15088TIP3 OH2 1837 3.802 4.740 10.112 -0.5245 -0.1858 -0.8183 15088TIP3 H1 1838 3.896 4.734 10.125 -0.4510 -4.1403 -1.8677 15088TIP3 H2 1839 3.767 4.660 10.150 -3.3225 0.5975 -1.5053 15089TIP3 OH2 1840 6.469 5.793 3.343 -0.4217 0.1699 -0.1542 15089TIP3 H1 1841 6.498 5.705 3.367 -0.5545 0.5447 1.4920 15089TIP3 H2 1842 6.547 5.847 3.350 -0.6714 0.4671 0.4596 15090TIP3 OH2 1843 2.550 11.288 1.589 0.1898 -0.0334 -0.0887 15090TIP3 H1 1844 2.613 11.251 1.527 -0.0927 -0.4588 -0.1277 15090TIP3 H2 1845 2.486 11.332 1.534 0.3517 0.2398 -0.0589 15091TIP3 OH2 1846 3.469 1.877 8.258 0.0834 0.2927 -0.0412 15091TIP3 H1 1847 3.497 1.883 8.166 0.4389 0.5378 0.0837 15091TIP3 H2 1848 3.482 1.965 8.293 -0.0139 0.1881 0.2554 15092TIP3 OH2 1849 0.735 2.667 11.384 -0.2995 -0.1614 -0.1424 15092TIP3 H1 1850 0.757 2.647 11.293 0.7336 -1.8183 0.4410 15092TIP3 H2 1851 0.722 2.762 11.385 1.0309 0.0740 -1.7284 15093TIP3 OH2 1852 6.132 7.078 1.298 0.3466 0.1260 -0.0073 15093TIP3 H1 1853 6.165 7.088 1.387 0.8582 1.2466 -0.2916 15093TIP3 H2 1854 6.044 7.043 1.308 0.7918 -0.7717 0.8831 15094TIP3 OH2 1855 11.582 1.843 12.414 0.0756 0.5149 -0.1119 15094TIP3 H1 1856 11.503 1.819 12.366 0.5691 -1.8982 0.1861 15094TIP3 H2 1857 11.634 1.893 12.351 -1.0219 0.8527 -0.7845 15095TIP3 OH2 1858 3.046 7.015 11.310 -0.0770 0.0726 0.2186 15095TIP3 H1 1859 3.101 6.962 11.254 0.6215 0.6880 0.3000 15095TIP3 H2 1860 3.106 7.050 11.377 -0.3311 1.5955 -0.2930 15096TIP3 OH2 1861 4.989 4.964 9.120 -0.1164 0.1617 -0.0952 15096TIP3 H1 1862 5.040 4.885 9.138 -1.9601 -1.3822 -1.2352 15096TIP3 H2 1863 4.994 4.974 9.025 0.6014 1.8075 0.0973 15097TIP3 OH2 1864 8.332 7.303 9.764 -0.0810 0.3692 -0.1353 15097TIP3 H1 1865 8.267 7.318 9.833 0.1914 0.3065 0.1369 15097TIP3 H2 1866 8.344 7.388 9.723 0.1318 0.5132 0.2249 15098TIP3 OH2 1867 0.592 4.704 9.195 -0.1450 -0.1522 -0.6745 15098TIP3 H1 1868 0.513 4.744 9.233 0.3533 2.0391 -1.7693 15098TIP3 H2 1869 0.563 4.669 9.111 -0.4637 -1.7304 0.0538 15099TIP3 OH2 1870 5.001 3.668 0.954 -0.0815 -0.3999 0.4255 15099TIP3 H1 1871 4.972 3.674 0.864 -1.9402 0.2746 1.0213 15099TIP3 H2 1872 5.025 3.757 0.978 -0.2568 -0.4478 0.7926 15100TIP3 OH2 1873 4.077 2.267 0.590 -0.0515 -0.2657 0.4563 15100TIP3 H1 1874 4.035 2.194 0.546 0.9001 -0.2152 -0.5866 15100TIP3 H2 1875 4.015 2.340 0.582 -0.2404 -0.4803 -0.0861 15101TIP3 OH2 1876 1.946 9.853 2.392 -0.7889 -0.1576 0.1153 15101TIP3 H1 1877 1.978 9.794 2.324 -0.6336 0.9257 -0.7804 15101TIP3 H2 1878 1.937 9.797 2.470 2.7951 -0.6701 0.3317 15102TIP3 OH2 1879 4.743 9.995 11.673 0.2796 0.1621 -0.1108 15102TIP3 H1 1880 4.820 10.025 11.722 -0.6800 -0.5811 1.9742 15102TIP3 H2 1881 4.759 9.901 11.658 -0.0491 0.0875 -0.0029 15103TIP3 OH2 1882 11.009 7.374 8.600 0.5536 -0.4438 -0.5917 15103TIP3 H1 1883 10.942 7.311 8.627 -0.4003 0.7167 -0.1257 15103TIP3 H2 1884 11.088 7.345 8.646 0.0794 -1.1477 -0.1844 15104TIP3 OH2 1885 2.866 11.667 1.171 0.0489 0.0473 -0.1050 15104TIP3 H1 1886 2.842 11.584 1.211 -0.3719 -0.0063 -0.4582 15104TIP3 H2 1887 2.826 11.664 1.084 1.4226 -0.0874 -0.7601 15105TIP3 OH2 1888 2.918 4.364 9.946 -0.1715 -0.8288 0.1443 15105TIP3 H1 1889 2.970 4.300 9.898 1.4546 0.5047 0.0462 15105TIP3 H2 1890 2.888 4.426 9.879 1.9145 0.9094 0.7390 15106TIP3 OH2 1891 11.575 8.775 11.662 0.1499 -0.0050 -0.5174 15106TIP3 H1 1892 11.547 8.752 11.751 -0.5671 -0.7858 -0.9341 15106TIP3 H2 1893 11.548 8.866 11.651 2.3594 0.9166 0.8839 15107TIP3 OH2 1894 9.667 4.555 9.580 0.3310 -1.1257 -0.4161 15107TIP3 H1 1895 9.682 4.465 9.610 0.0321 -0.8019 0.7670 15107TIP3 H2 1896 9.650 4.547 9.486 -1.8775 -2.5709 0.0505 15108TIP3 OH2 1897 7.376 7.211 1.448 0.8682 0.4259 0.2082 15108TIP3 H1 1898 7.363 7.281 1.512 -3.1011 -0.8363 1.0609 15108TIP3 H2 1899 7.374 7.130 1.500 -0.4823 -0.5622 -1.2872 15109TIP3 OH2 1900 9.117 6.364 9.536 0.6445 0.2456 0.5037 15109TIP3 H1 1901 9.193 6.410 9.499 2.0320 -0.5906 2.1334 15109TIP3 H2 1902 9.154 6.283 9.571 -0.8816 0.1699 2.0274 15110TIP3 OH2 1903 3.921 3.768 3.794 -0.5887 0.2811 -0.3218 15110TIP3 H1 1904 3.914 3.778 3.889 -1.1026 1.3484 -0.4552 15110TIP3 H2 1905 3.910 3.675 3.779 -0.2050 0.0601 0.6898 15111TIP3 OH2 1906 0.556 1.348 4.299 -0.0008 0.2532 0.5700 15111TIP3 H1 1907 0.629 1.286 4.307 0.1252 0.4333 0.8150 15111TIP3 H2 1908 0.589 1.416 4.240 -0.2372 -0.0512 0.0743 15112TIP3 OH2 1909 4.850 7.930 12.603 0.3498 -0.2903 -0.1825 15112TIP3 H1 1910 4.869 7.883 12.521 -0.8785 1.0379 -1.2753 15112TIP3 H2 1911 4.906 8.008 12.599 0.6006 -0.4373 0.4574 15113TIP3 OH2 1912 1.867 8.674 3.008 0.2780 -0.1298 0.4463 15113TIP3 H1 1913 1.795 8.719 3.052 -1.0590 -1.3355 -0.4397 15113TIP3 H2 1914 1.939 8.736 3.011 -1.0118 1.4152 0.6946 15114TIP3 OH2 1915 7.902 8.343 9.878 0.6027 0.4836 -0.6877 15114TIP3 H1 1916 7.838 8.414 9.883 -2.1859 -1.8613 -0.4613 15114TIP3 H2 1917 7.928 8.328 9.969 0.0464 0.2775 -0.5578 15115TIP3 OH2 1918 1.372 9.844 10.135 0.1758 -0.2813 0.1989 15115TIP3 H1 1919 1.336 9.893 10.061 -1.0568 0.6003 1.3330 15115TIP3 H2 1920 1.311 9.770 10.146 -0.4404 0.3469 1.1534 15116TIP3 OH2 1921 4.336 8.638 11.739 -0.5468 0.5372 -0.2372 15116TIP3 H1 1922 4.413 8.584 11.720 -1.0579 0.5302 -2.6669 15116TIP3 H2 1923 4.371 8.726 11.751 -0.1087 0.4990 -1.1281 15117TIP3 OH2 1924 11.760 4.014 3.173 -0.3061 -0.5391 -0.2589 15117TIP3 H1 1925 11.776 4.108 3.178 -2.5691 0.0032 -1.8169 15117TIP3 H2 1926 11.790 3.989 3.086 -0.9138 -0.9782 -0.3519 15118TIP3 OH2 1927 11.084 3.118 10.827 0.2199 -0.6623 -0.3293 15118TIP3 H1 1928 11.108 3.025 10.832 0.7002 -0.4715 3.2483 15118TIP3 H2 1929 11.097 3.151 10.915 -0.7732 2.6644 -1.2865 15119TIP3 OH2 1930 8.277 3.044 0.623 0.0721 0.4529 0.0006 15119TIP3 H1 1931 8.267 3.032 0.528 -2.6746 0.2861 0.2262 15119TIP3 H2 1932 8.277 2.956 0.659 0.0061 0.5498 0.2375 15120TIP3 OH2 1933 2.167 9.947 10.673 -0.4220 -0.1606 0.1581 15120TIP3 H1 1934 2.101 9.988 10.730 -1.7306 -0.5703 -1.0190 15120TIP3 H2 1935 2.135 9.859 10.658 -0.9810 0.4054 -2.4708 15121TIP3 OH2 1936 2.043 8.717 2.097 0.2122 -0.3112 0.4708 15121TIP3 H1 1937 2.126 8.756 2.124 0.1638 -1.0225 1.7328 15121TIP3 H2 1938 2.053 8.701 2.003 2.2178 -2.0319 0.9005 15122TIP3 OH2 1939 0.850 6.012 12.071 0.1885 0.3919 0.5792 15122TIP3 H1 1940 0.798 5.940 12.034 1.8576 -1.1421 1.1182 15122TIP3 H2 1941 0.785 6.069 12.111 -1.3220 -0.0166 -1.1348 15123TIP3 OH2 1942 6.407 3.550 10.870 0.2389 0.5234 -0.7018 15123TIP3 H1 1943 6.420 3.493 10.945 1.3658 -0.3867 -1.5541 15123TIP3 H2 1944 6.316 3.538 10.846 -0.6790 2.1678 1.5458 15124TIP3 OH2 1945 1.901 1.871 10.525 0.5686 0.3015 0.2018 15124TIP3 H1 1946 1.807 1.868 10.542 0.7832 -0.1073 1.3882 15124TIP3 H2 1947 1.915 1.808 10.454 -0.0166 0.2258 0.1465 15125TIP3 OH2 1948 6.659 5.440 8.300 -0.5882 -0.0416 -0.3161 15125TIP3 H1 1949 6.593 5.381 8.265 0.4146 -0.3283 -1.8411 15125TIP3 H2 1950 6.737 5.424 8.246 -0.1381 2.3555 -0.5219 15126TIP3 OH2 1951 10.388 11.828 2.669 0.1038 0.2112 -0.3386 15126TIP3 H1 1952 10.328 11.753 2.675 0.2750 0.1550 0.8526 15126TIP3 H2 1953 10.460 11.796 2.615 -0.1428 -0.2729 -0.3876 15127TIP3 OH2 1954 10.419 5.295 11.191 0.1349 0.1619 0.1713 15127TIP3 H1 1955 10.460 5.329 11.270 1.3992 0.4533 -0.5798 15127TIP3 H2 1956 10.434 5.363 11.125 0.4026 -0.7128 -0.6877 15128TIP3 OH2 1957 9.823 0.791 1.302 0.4806 0.4304 -0.0806 15128TIP3 H1 1958 9.850 0.870 1.255 3.3359 0.1416 0.8726 15128TIP3 H2 1959 9.903 0.760 1.344 -0.8713 -2.1681 0.7867 15129TIP3 OH2 1960 7.321 11.521 0.753 -0.9190 -0.7184 -0.8527 15129TIP3 H1 1961 7.329 11.603 0.801 1.5378 0.3688 -2.8740 15129TIP3 H2 1962 7.347 11.453 0.815 2.6090 0.6643 -0.5968 15130TIP3 OH2 1963 10.629 0.628 3.918 0.4904 -0.2576 0.3853 15130TIP3 H1 1964 10.575 0.585 3.983 -0.0622 1.8190 1.3670 15130TIP3 H2 1965 10.710 0.651 3.964 -0.3210 2.1816 0.7462 15131TIP3 OH2 1966 5.161 7.217 0.100 0.5419 0.3681 -0.2610 15131TIP3 H1 1967 5.246 7.257 0.082 -0.5876 2.7717 -0.5606 15131TIP3 H2 1968 5.182 7.139 0.151 2.9128 0.9503 -0.2394 15132TIP3 OH2 1969 3.909 6.205 1.610 -0.2464 -0.4737 -0.2866 15132TIP3 H1 1970 3.846 6.272 1.636 0.5089 0.4361 -0.7624 15132TIP3 H2 1971 3.937 6.165 1.693 -0.3035 0.1597 0.0404 15133TIP3 OH2 1972 9.148 2.727 11.171 -0.0772 0.4733 0.0597 15133TIP3 H1 1973 9.211 2.785 11.214 1.0161 0.0552 -0.9297 15133TIP3 H2 1974 9.160 2.643 11.214 -1.4658 0.8577 1.2992 15134TIP3 OH2 1975 11.781 1.245 2.088 0.2790 -0.2876 0.0148 15134TIP3 H1 1976 11.729 1.253 2.168 -0.9215 -1.7905 -0.5762 15134TIP3 H2 1977 11.857 1.193 2.114 1.3214 1.5264 0.7719 15135TIP3 OH2 1978 0.394 1.064 9.905 -0.3499 0.1599 -0.1988 15135TIP3 H1 1979 0.371 1.003 9.975 1.2503 0.8260 0.9706 15135TIP3 H2 1980 0.453 1.127 9.946 -1.2173 1.9868 -1.5772 15136TIP3 OH2 1981 2.735 8.255 2.703 0.0416 0.3401 0.1361 15136TIP3 H1 1982 2.819 8.213 2.688 -0.7117 -1.0600 -0.3612 15136TIP3 H2 1983 2.756 8.347 2.719 1.7034 -0.1123 0.7161 15137TIP3 OH2 1984 9.935 1.211 8.008 0.5122 0.2104 0.6622 15137TIP3 H1 1985 10.028 1.226 8.025 0.5038 0.2098 0.7114 15137TIP3 H2 1986 9.910 1.280 7.946 0.6950 -0.1739 0.1538 15138TIP3 OH2 1987 4.758 10.881 7.964 0.0138 -0.2358 0.6144 15138TIP3 H1 1988 4.697 10.808 7.970 0.3864 -0.5769 0.3705 15138TIP3 H2 1989 4.703 10.958 7.951 -0.3599 -0.5469 0.3221 15139TIP3 OH2 1990 2.353 11.090 12.807 -0.1930 0.2768 0.2178 15139TIP3 H1 1991 2.291 11.047 12.748 -0.1574 -0.0093 0.3875 15139TIP3 H2 1992 2.431 11.105 12.753 -0.8317 1.7792 -0.3648 15140TIP3 OH2 1993 2.639 2.305 1.605 -0.6484 -0.5003 -0.2972 15140TIP3 H1 1994 2.648 2.332 1.514 -0.5245 0.3901 -0.0362 15140TIP3 H2 1995 2.708 2.240 1.618 1.1243 1.2974 -0.1473 15141TIP3 OH2 1996 6.281 11.491 3.432 0.0881 -0.4626 -0.1417 15141TIP3 H1 1997 6.295 11.578 3.396 -2.4399 -0.1749 -0.5986 15141TIP3 H2 1998 6.293 11.432 3.358 1.3750 -0.5163 0.0760 15142TIP3 OH2 1999 10.216 10.841 2.201 0.0285 -0.6704 0.3551 15142TIP3 H1 2000 10.220 10.748 2.223 0.6659 -0.9159 -0.7138 15142TIP3 H2 2001 10.272 10.850 2.124 -1.2538 0.3012 -0.5238 15143TIP3 OH2 2002 2.026 0.868 11.504 0.0548 0.3525 0.0083 15143TIP3 H1 2003 1.971 0.791 11.488 -0.4116 0.5965 0.4062 15143TIP3 H2 2004 2.060 0.891 11.418 -0.5926 0.2839 -0.2753 15144TIP3 OH2 2005 6.053 4.170 11.996 -0.1137 0.1599 -0.5554 15144TIP3 H1 2006 6.148 4.175 11.985 -0.0846 -0.6330 -0.6923 15144TIP3 H2 2007 6.018 4.189 11.909 -0.0182 -1.3991 -0.9585 15145TIP3 OH2 2008 6.100 5.465 1.405 -1.0725 0.8834 0.2193 15145TIP3 H1 2009 6.040 5.415 1.460 -0.1726 -0.1894 0.2741 15145TIP3 H2 2010 6.071 5.448 1.315 -1.1574 0.7837 0.2665 15146TIP3 OH2 2011 6.302 2.409 3.530 0.0798 0.2705 -0.4532 15146TIP3 H1 2012 6.311 2.315 3.548 -0.3366 0.8715 4.3443 15146TIP3 H2 2013 6.392 2.440 3.519 0.2405 -0.5835 -1.7920 15147TIP3 OH2 2014 9.513 11.153 11.789 -0.5865 -0.2951 -0.5005 15147TIP3 H1 2015 9.488 11.144 11.697 -1.1889 -0.3428 -0.3363 15147TIP3 H2 2016 9.478 11.239 11.815 -0.3419 -0.2425 -0.3386 15148TIP3 OH2 2017 7.647 4.846 4.617 -0.0211 -0.3201 -0.1042 15148TIP3 H1 2018 7.637 4.754 4.642 -0.9200 -0.4769 -0.9646 15148TIP3 H2 2019 7.738 4.867 4.637 0.4826 -1.6873 -0.8557 15149TIP3 OH2 2020 11.519 6.724 12.507 0.6148 -0.3604 -0.6239 15149TIP3 H1 2021 11.433 6.737 12.548 0.4060 0.7577 -1.4027 15149TIP3 H2 2022 11.581 6.762 12.569 0.4220 0.1106 -0.7219 15150TIP3 OH2 2023 9.852 2.583 12.432 -0.0908 -0.3157 -0.2626 15150TIP3 H1 2024 9.815 2.658 12.386 -0.7429 -0.4700 0.0015 15150TIP3 H2 2025 9.931 2.617 12.474 -0.2506 0.1663 -0.3454 15151TIP3 OH2 2026 2.149 6.048 3.090 0.4277 -0.2121 -0.2318 15151TIP3 H1 2027 2.216 6.040 3.022 -0.1330 1.2627 -1.0057 15151TIP3 H2 2028 2.195 6.032 3.172 1.5596 0.0122 -0.8065 15152TIP3 OH2 2029 11.387 11.662 8.853 -0.0176 -0.0910 0.1365 15152TIP3 H1 2030 11.434 11.641 8.772 0.5784 1.6402 -0.0037 15152TIP3 H2 2031 11.397 11.583 8.906 0.9730 -0.6721 -0.8507 15153TIP3 OH2 2032 1.356 9.305 8.290 0.4880 -0.2645 0.0366 15153TIP3 H1 2033 1.373 9.310 8.196 -1.1207 0.6733 -0.2536 15153TIP3 H2 2034 1.431 9.349 8.330 0.5272 0.5738 -0.9111 15154TIP3 OH2 2035 2.835 10.755 9.280 -0.1099 0.2617 0.1727 15154TIP3 H1 2036 2.923 10.718 9.273 -0.2593 -0.6610 2.3934 15154TIP3 H2 2037 2.801 10.755 9.190 2.0609 0.4610 -0.6981 15155TIP3 OH2 2038 11.481 4.990 10.371 -0.1293 0.8219 -0.5460 15155TIP3 H1 2039 11.543 4.996 10.444 -1.1980 0.2184 0.4460 15155TIP3 H2 2040 11.503 5.065 10.315 -0.4259 2.3823 1.3152 15156TIP3 OH2 2041 6.936 7.057 2.858 -0.3399 -0.0207 0.0164 15156TIP3 H1 2042 7.016 7.007 2.877 -0.5157 0.1180 1.1880 15156TIP3 H2 2043 6.907 7.088 2.943 -1.0408 0.8709 -0.5364 15157TIP3 OH2 2044 0.198 8.287 11.340 -0.1468 0.9999 -0.1770 15157TIP3 H1 2045 0.272 8.316 11.286 -0.1171 -2.6762 -2.4560 15157TIP3 H2 2046 0.123 8.333 11.303 0.3020 0.7571 -1.4656 15158TIP3 OH2 2047 4.062 0.769 8.315 -0.0080 -0.1982 0.0981 15158TIP3 H1 2048 4.040 0.715 8.239 -0.7627 -0.9059 0.8004 15158TIP3 H2 2049 4.002 0.844 8.310 0.5579 0.2347 -0.4814 15159TIP3 OH2 2050 11.808 2.258 2.578 0.2587 -0.6756 0.3332 15159TIP3 H1 2051 11.843 2.346 2.593 0.5032 -0.8771 1.0202 15159TIP3 H2 2052 11.715 2.272 2.558 0.0119 -0.3176 1.6073 15160TIP3 OH2 2053 11.757 0.244 3.568 -0.1676 0.3249 -0.4827 15160TIP3 H1 2054 11.704 0.240 3.648 0.7847 -1.9053 0.1079 15160TIP3 H2 2055 11.722 0.175 3.512 0.8004 0.1957 -0.9440 15161TIP3 OH2 2056 3.167 10.976 4.425 0.9402 -0.3454 0.7320 15161TIP3 H1 2057 3.075 11.003 4.429 0.7154 -0.5549 -1.6876 15161TIP3 H2 2058 3.199 10.988 4.514 -1.0800 0.9510 1.3520 15162TIP3 OH2 2059 1.709 4.684 2.577 -0.0043 -0.5443 -0.0453 15162TIP3 H1 2060 1.713 4.748 2.649 -2.0016 0.6345 -0.8899 15162TIP3 H2 2061 1.737 4.733 2.500 0.1625 -1.2230 -0.4216 15163TIP3 OH2 2062 1.930 2.040 10.196 -0.6292 0.1925 0.2469 15163TIP3 H1 2063 1.856 2.088 10.232 -1.4494 -2.1562 1.9438 15163TIP3 H2 2064 1.922 2.051 10.101 -2.7238 0.6378 0.4220 15164TIP3 OH2 2065 7.254 3.705 12.076 -0.3125 -0.0831 0.2431 15164TIP3 H1 2066 7.244 3.755 11.995 -1.2659 1.9336 1.5405 15164TIP3 H2 2067 7.207 3.623 12.059 0.2190 -0.0727 -1.5078 15165TIP3 OH2 2068 3.187 5.474 9.768 0.2213 -0.4143 0.0639 15165TIP3 H1 2069 3.205 5.397 9.823 0.2345 0.3834 1.1960 15165TIP3 H2 2070 3.094 5.465 9.745 0.1564 -0.6286 0.4046 15166TIP3 OH2 2071 5.396 4.693 3.569 0.2886 0.3014 -0.3063 15166TIP3 H1 2072 5.454 4.688 3.645 2.6753 -1.7634 -2.0518 15166TIP3 H2 2073 5.434 4.763 3.515 -1.1982 1.5461 0.2112 15167TIP3 OH2 2074 6.153 8.278 2.058 0.9045 0.2628 0.2183 15167TIP3 H1 2075 6.068 8.237 2.046 -0.1323 2.6800 -1.8081 15167TIP3 H2 2076 6.166 8.281 2.152 -0.5349 -1.5055 0.5100 15168TIP3 OH2 2077 4.952 6.430 11.467 -0.3545 0.1371 0.5380 15168TIP3 H1 2078 4.911 6.502 11.420 1.3604 0.4519 -0.5921 15168TIP3 H2 2079 4.952 6.457 11.559 0.5393 1.7688 0.0992 15169TIP3 OH2 2080 5.402 10.666 10.444 -0.0056 -0.6255 -0.0031 15169TIP3 H1 2081 5.487 10.707 10.431 0.6240 -1.7964 0.3466 15169TIP3 H2 2082 5.342 10.740 10.458 1.1942 0.1626 1.1604 15170TIP3 OH2 2083 11.881 0.469 2.496 0.9198 -0.3064 0.3125 15170TIP3 H1 2084 11.899 0.410 2.422 0.9587 0.2840 -0.1547 15170TIP3 H2 2085 11.830 0.540 2.458 1.1377 0.1204 0.8074 15171TIP3 OH2 2086 5.960 8.807 11.139 -0.1554 0.0195 0.8127 15171TIP3 H1 2087 5.918 8.822 11.054 0.1187 -3.7872 -0.1762 15171TIP3 H2 2088 6.053 8.823 11.124 -0.4093 2.2440 1.2908 15172TIP3 OH2 2089 7.999 3.093 12.441 -0.2051 0.4172 -0.2685 15172TIP3 H1 2090 8.048 3.104 12.523 -0.3513 1.7716 -0.3462 15172TIP3 H2 2091 7.908 3.082 12.468 -0.8426 4.3449 -0.2593 15173TIP3 OH2 2092 3.303 8.515 4.339 -0.3678 0.4258 0.5184 15173TIP3 H1 2093 3.321 8.581 4.272 -0.6598 0.2754 0.2897 15173TIP3 H2 2094 3.365 8.534 4.409 1.9809 -1.1509 -0.9651 15174TIP3 OH2 2095 10.315 7.477 8.988 -0.4495 -0.2966 -0.0805 15174TIP3 H1 2096 10.232 7.523 8.978 -1.0833 -1.4647 -0.4148 15174TIP3 H2 2097 10.382 7.543 8.972 -1.3057 0.6944 0.3307 15175TIP3 OH2 2098 11.569 11.436 0.115 -0.0528 -0.2117 -0.2538 15175TIP3 H1 2099 11.480 11.415 0.085 -1.3160 1.2419 2.1778 15175TIP3 H2 2100 11.620 11.444 0.034 -2.4248 0.2220 -1.8036 15176TIP3 OH2 2101 0.219 5.545 2.885 -0.0173 0.0318 0.1938 15176TIP3 H1 2102 0.137 5.593 2.879 -0.7649 -0.9277 2.0674 15176TIP3 H2 2103 0.275 5.586 2.819 -2.2192 0.2061 -1.6957 15177TIP3 OH2 2104 2.400 3.831 11.174 0.3033 0.3057 -0.3282 15177TIP3 H1 2105 2.360 3.760 11.124 1.5785 0.0159 -0.9974 15177TIP3 H2 2106 2.399 3.801 11.265 0.7551 -0.5405 -0.5978 15178TIP3 OH2 2107 2.155 0.406 9.644 0.4384 -0.3540 0.0111 15178TIP3 H1 2108 2.137 0.476 9.707 -2.7886 -1.1625 0.1325 15178TIP3 H2 2109 2.245 0.379 9.664 0.1364 0.5649 3.1723 15179TIP3 OH2 2110 9.849 1.373 2.703 0.1514 -0.3137 -0.5826 15179TIP3 H1 2111 9.761 1.404 2.723 0.6507 1.5341 -0.9989 15179TIP3 H2 2112 9.889 1.445 2.653 1.6463 -1.4023 -1.0395 15180TIP3 OH2 2113 9.958 11.786 2.993 0.1968 -0.1182 0.1547 15180TIP3 H1 2114 10.017 11.821 2.926 0.0668 -0.5690 -0.1967 15180TIP3 H2 2115 9.910 11.862 3.025 0.4063 0.1308 -0.1202 15181TIP3 OH2 2116 10.859 1.098 3.539 0.3220 -0.5060 -0.1510 15181TIP3 H1 2117 10.920 1.025 3.539 -0.1606 -0.9299 1.0642 15181TIP3 H2 2118 10.808 1.087 3.620 -1.5253 -0.3074 -1.2388 15182TIP3 OH2 2119 10.131 11.451 10.232 0.2094 -0.4243 -0.6528 15182TIP3 H1 2120 10.051 11.484 10.273 0.5162 -0.0222 -0.3735 15182TIP3 H2 2121 10.197 11.516 10.252 0.2686 0.0366 -2.2051 15183TIP3 OH2 2122 10.913 10.155 12.664 0.1875 -0.3548 -0.1677 15183TIP3 H1 2123 10.877 10.066 12.654 -0.4069 -0.0565 -0.7641 15183TIP3 H2 2124 10.837 10.212 12.655 0.9839 0.4046 -3.1385 15184TIP3 OH2 2125 10.439 7.959 12.824 -0.1374 0.3660 -0.0545 15184TIP3 H1 2126 10.457 8.032 12.883 1.4258 0.6432 -0.8239 15184TIP3 H2 2127 10.521 7.946 12.776 -1.4418 0.4549 -2.4836 15185TIP3 OH2 2128 5.347 8.653 9.301 0.4236 -0.9997 -0.4252 15185TIP3 H1 2129 5.428 8.681 9.343 -0.4815 1.1282 0.0321 15185TIP3 H2 2130 5.367 8.650 9.207 0.7758 0.5688 -0.4179 15186TIP3 OH2 2131 -0.003 2.569 4.020 0.2392 0.4994 0.1742 15186TIP3 H1 2132 0.083 2.585 3.980 0.0957 -0.2142 -0.4330 15186TIP3 H2 2133 0.006 2.484 4.064 -0.2569 0.2559 -0.1866 15187TIP3 OH2 2134 5.132 6.176 12.572 0.1556 -0.0218 -0.8815 15187TIP3 H1 2135 5.125 6.150 12.480 -1.5182 -2.6540 -0.1313 15187TIP3 H2 2136 5.224 6.159 12.594 0.3972 -0.0882 -1.8634 15188TIP3 OH2 2137 6.273 3.648 10.458 0.0142 0.0945 -0.2408 15188TIP3 H1 2138 6.179 3.650 10.478 0.1462 1.6681 0.3725 15188TIP3 H2 2139 6.293 3.555 10.449 -1.3781 -0.3486 0.7518 15189TIP3 OH2 2140 6.767 6.962 3.799 -0.0064 -0.2667 -0.3068 15189TIP3 H1 2141 6.836 6.941 3.861 -1.2219 -0.4686 1.0470 15189TIP3 H2 2142 6.736 6.877 3.768 -1.3343 -0.3231 1.0674 15190TIP3 OH2 2143 11.582 2.143 0.738 -0.1729 -0.2318 -0.3242 15190TIP3 H1 2144 11.627 2.206 0.793 -0.4741 -0.1672 -0.1492 15190TIP3 H2 2145 11.620 2.058 0.762 -1.4420 -0.4231 1.1925 15191TIP3 OH2 2146 0.865 3.462 11.035 0.2741 -0.0495 0.6135 15191TIP3 H1 2147 0.910 3.410 11.103 0.0495 1.9809 2.4219 15191TIP3 H2 2148 0.776 3.472 11.068 -0.2764 -0.2786 -0.7628 15192TIP3 OH2 2149 2.114 0.814 11.771 -0.4872 -0.1331 -0.1006 15192TIP3 H1 2150 2.063 0.816 11.691 -1.9047 1.9360 0.7708 15192TIP3 H2 2151 2.051 0.796 11.840 0.2389 0.6545 0.8122 15193TIP3 OH2 2152 1.004 3.587 1.318 -0.2113 -0.3311 0.0850 15193TIP3 H1 2153 1.047 3.659 1.272 3.2274 -1.8435 0.5797 15193TIP3 H2 2154 1.006 3.514 1.256 -2.7733 -0.3557 -0.0726 15194TIP3 OH2 2155 0.779 3.824 12.606 -0.3864 0.1298 -0.1073 15194TIP3 H1 2156 0.743 3.840 12.693 1.1085 -1.1291 0.8033 15194TIP3 H2 2157 0.776 3.910 12.563 -1.7144 0.6521 0.9345 15195TIP3 OH2 2158 3.529 7.812 12.100 -0.4069 -0.2811 -0.3012 15195TIP3 H1 2159 3.515 7.722 12.131 0.5718 -0.6160 -0.8043 15195TIP3 H2 2160 3.614 7.837 12.136 -0.2834 0.1348 -0.8802 15196TIP3 OH2 2161 4.222 6.357 0.287 0.0461 -0.3897 -0.1705 15196TIP3 H1 2162 4.135 6.397 0.293 0.8674 1.7831 -1.4909 15196TIP3 H2 2163 4.219 6.304 0.208 0.2341 0.6087 -0.8628 15197TIP3 OH2 2164 5.206 8.939 2.091 0.5521 -0.1708 -0.1487 15197TIP3 H1 2165 5.227 8.847 2.107 0.3466 -0.3950 -1.1200 15197TIP3 H2 2166 5.147 8.938 2.016 1.6700 0.8420 -1.0859 15198TIP3 OH2 2167 2.883 1.945 12.300 -0.1282 -0.0629 0.5602 15198TIP3 H1 2168 2.810 1.883 12.298 -0.3141 0.1701 -0.3689 15198TIP3 H2 2169 2.920 1.935 12.387 -0.8935 -0.6242 0.8347 15199TIP3 OH2 2170 10.352 3.316 2.005 0.3748 0.4965 -0.1421 15199TIP3 H1 2171 10.436 3.270 2.000 -0.0573 -0.4365 0.7350 15199TIP3 H2 2172 10.300 3.280 1.932 -0.3328 -1.2684 1.1452 15200TIP3 OH2 2173 6.400 8.998 1.082 -0.0362 0.0636 0.2052 15200TIP3 H1 2174 6.450 9.064 1.035 -0.0043 0.4625 0.7775 15200TIP3 H2 2175 6.418 8.916 1.036 0.5174 0.3320 -0.0642 15201TIP3 OH2 2176 5.949 10.534 12.397 -0.0338 -0.0598 0.0480 15201TIP3 H1 2177 5.916 10.623 12.388 1.0457 0.3856 0.3112 15201TIP3 H2 2178 5.873 10.478 12.385 -1.0294 0.9406 1.4290 15202TIP3 OH2 2179 10.072 6.751 2.418 -0.7993 -0.3351 -0.2741 15202TIP3 H1 2180 9.979 6.768 2.436 -0.5489 -1.7556 3.1765 15202TIP3 H2 2181 10.118 6.826 2.456 -0.4649 -0.2500 -0.8350 15203TIP3 OH2 2182 8.362 1.485 1.210 -0.1118 -0.4216 0.2784 15203TIP3 H1 2183 8.284 1.540 1.202 -0.1413 -0.3761 0.8257 15203TIP3 H2 2184 8.356 1.424 1.137 -1.5142 -1.4645 1.2272 15204TIP3 OH2 2185 9.702 4.105 11.857 -0.2459 0.1001 0.7694 15204TIP3 H1 2186 9.788 4.062 11.852 -0.9198 -1.3818 1.4898 15204TIP3 H2 2187 9.702 4.167 11.784 1.0564 -0.5801 0.1656 15205TIP3 OH2 2188 9.164 10.029 1.358 -0.0443 -0.4846 -0.6156 15205TIP3 H1 2189 9.133 9.944 1.389 -1.1809 0.8625 2.2217 15205TIP3 H2 2190 9.085 10.077 1.334 0.2775 0.8646 0.8750 15206TIP3 OH2 2191 6.605 10.333 10.746 0.3257 0.0061 0.3256 15206TIP3 H1 2192 6.695 10.334 10.715 0.6363 0.0641 1.1960 15206TIP3 H2 2193 6.601 10.405 10.810 -0.1427 -0.4371 0.8069 15207TIP3 OH2 2194 6.731 6.454 2.084 0.1682 0.1505 -0.3299 15207TIP3 H1 2195 6.679 6.528 2.116 0.1429 0.2616 -0.6255 15207TIP3 H2 2196 6.717 6.385 2.150 -0.9045 -0.0547 -0.7440 15208TIP3 OH2 2197 10.543 0.832 10.783 0.4471 -0.1174 0.2291 15208TIP3 H1 2198 10.515 0.923 10.776 1.3618 0.0753 -1.2902 15208TIP3 H2 2199 10.464 0.781 10.765 0.5453 0.4051 -1.8610 15209TIP3 OH2 2200 9.474 2.016 3.618 -0.1917 0.1641 0.0578 15209TIP3 H1 2201 9.383 2.043 3.629 -0.3217 -0.4259 0.4754 15209TIP3 H2 2202 9.521 2.097 3.601 -0.9672 0.3529 -1.3930 15210TIP3 OH2 2203 8.229 10.100 12.355 0.3177 0.3781 0.0559 15210TIP3 H1 2204 8.168 10.093 12.428 -0.2385 -0.5134 -0.4736 15210TIP3 H2 2205 8.209 10.185 12.316 -2.4784 -0.9096 -1.6863 15211TIP3 OH2 2206 5.150 8.982 10.364 -0.2565 0.5615 -0.2133 15211TIP3 H1 2207 5.149 8.907 10.304 0.7810 -0.0152 0.4446 15211TIP3 H2 2208 5.184 8.946 10.446 0.7250 1.8516 -0.0223 15212TIP3 OH2 2209 2.290 1.057 10.703 -0.1298 -0.2007 -0.3369 15212TIP3 H1 2210 2.253 1.121 10.764 2.3639 -0.6465 1.8115 15212TIP3 H2 2211 2.278 0.973 10.746 -3.4249 -1.3894 -3.1568 15213TIP3 OH2 2212 8.090 7.385 2.674 -0.0644 0.6284 0.0108 15213TIP3 H1 2213 8.060 7.354 2.760 -1.1306 -1.1489 -0.9325 15213TIP3 H2 2214 8.015 7.369 2.616 1.3783 -0.3104 -1.6742 15214TIP3 OH2 2215 7.820 11.566 8.190 -0.7211 -0.0152 -0.0662 15214TIP3 H1 2216 7.879 11.503 8.233 -1.9531 -0.9052 0.3962 15214TIP3 H2 2217 7.838 11.556 8.097 -0.5449 -0.6905 0.0336 15215TIP3 OH2 2218 2.477 10.961 4.820 0.2195 0.5737 0.0637 15215TIP3 H1 2219 2.434 10.888 4.864 0.4137 0.1501 -0.4445 15215TIP3 H2 2220 2.556 10.923 4.780 -1.3577 0.2481 -3.1129 15216TIP3 OH2 2221 4.717 3.114 10.913 0.2189 -0.3737 -0.1465 15216TIP3 H1 2222 4.672 3.030 10.906 -1.3134 0.0875 2.5075 15216TIP3 H2 2223 4.647 3.179 10.907 0.7284 0.4646 2.0696 15217TIP3 OH2 2224 1.273 4.129 10.145 0.3501 -0.2931 -0.1458 15217TIP3 H1 2225 1.339 4.073 10.185 0.2577 -1.4877 -1.5898 15217TIP3 H2 2226 1.215 4.069 10.099 -0.5537 0.8950 -0.6177 15218TIP3 OH2 2227 5.673 2.317 12.036 0.3747 0.1481 0.0841 15218TIP3 H1 2228 5.718 2.345 12.116 4.1944 -1.4134 -1.2882 15218TIP3 H2 2229 5.741 2.317 11.969 -2.1875 -0.6349 -2.7375 15219TIP3 OH2 2230 5.845 0.226 2.923 0.1574 -0.2799 -0.0036 15219TIP3 H1 2231 5.904 0.216 2.848 -0.2959 1.1276 -0.5796 15219TIP3 H2 2232 5.887 0.177 2.993 0.5598 -1.7019 -1.1844 15220TIP3 OH2 2233 0.356 8.217 8.956 -0.1183 -0.5904 0.1314 15220TIP3 H1 2234 0.265 8.187 8.949 -1.3124 1.9137 2.6479 15220TIP3 H2 2235 0.357 8.301 8.910 0.8239 -0.4500 0.3824 15221TIP3 OH2 2236 3.857 11.234 2.145 0.3496 0.2250 -0.6053 15221TIP3 H1 2237 3.832 11.201 2.059 0.5925 1.0468 -0.9891 15221TIP3 H2 2238 3.952 11.221 2.149 0.0568 -2.0596 0.5027 15222TIP3 OH2 2239 3.939 9.387 1.132 0.3736 -0.2010 -0.1200 15222TIP3 H1 2240 3.928 9.344 1.217 0.5693 0.5815 0.3160 15222TIP3 H2 2241 3.863 9.361 1.081 1.5060 -2.8218 -0.6670 15223TIP3 OH2 2242 3.005 3.307 4.764 -0.1015 0.3026 0.6447 15223TIP3 H1 2243 3.020 3.273 4.676 -1.4622 2.2067 -0.3807 15223TIP3 H2 2244 3.053 3.390 4.766 1.5807 -0.6138 2.4469 15224TIP3 OH2 2245 11.145 8.364 9.781 0.0352 -0.4740 0.0428 15224TIP3 H1 2246 11.138 8.282 9.829 0.8783 -0.2736 0.5298 15224TIP3 H2 2247 11.058 8.402 9.784 0.0540 -0.5162 1.3402 15225TIP3 OH2 2248 2.751 9.318 1.953 -0.1336 0.1185 -0.0698 15225TIP3 H1 2249 2.676 9.358 1.909 -0.6739 -0.6756 0.1181 15225TIP3 H2 2250 2.769 9.375 2.027 0.7371 1.4430 -1.2340 15226TIP3 OH2 2251 6.667 6.891 11.282 -0.1455 0.1595 0.0123 15226TIP3 H1 2252 6.640 6.879 11.373 -0.5119 -2.5167 -0.3753 15226TIP3 H2 2253 6.746 6.946 11.287 0.1535 -0.3802 1.9968 15227TIP3 OH2 2254 10.034 0.382 1.276 0.1265 0.0406 -0.0090 15227TIP3 H1 2255 9.996 0.439 1.209 0.0356 0.5011 0.4203 15227TIP3 H2 2256 10.105 0.336 1.232 2.3788 2.8831 0.3543 15228TIP3 OH2 2257 0.320 3.327 4.517 0.5346 -0.1010 -0.3407 15228TIP3 H1 2258 0.283 3.349 4.431 -2.2610 -0.5069 0.6666 15228TIP3 H2 2259 0.375 3.250 4.501 1.0660 0.5611 -1.9282 15229TIP3 OH2 2260 0.841 11.843 2.898 0.5064 -0.2535 0.0759 15229TIP3 H1 2261 0.907 11.803 2.955 -1.3134 0.1569 2.6722 15229TIP3 H2 2262 0.766 11.858 2.956 -1.0643 1.3491 -2.2119 15230TIP3 OH2 2263 4.761 2.670 2.888 0.0502 -0.1375 0.6494 15230TIP3 H1 2264 4.677 2.703 2.854 0.0001 -1.0286 -0.1302 15230TIP3 H2 2265 4.802 2.747 2.928 -0.8053 0.4829 0.3770 15231TIP3 OH2 2266 6.158 3.696 3.782 -0.3093 0.3596 0.5086 15231TIP3 H1 2267 6.122 3.781 3.806 -1.5798 0.1377 -0.5182 15231TIP3 H2 2268 6.233 3.684 3.841 -0.2420 2.0771 0.8114 15232TIP3 OH2 2269 10.256 7.746 2.480 0.9363 -0.5965 0.4641 15232TIP3 H1 2270 10.291 7.696 2.554 0.0647 -1.4822 0.2997 15232TIP3 H2 2271 10.193 7.687 2.440 0.6360 0.2738 -0.3619 15233TIP3 OH2 2272 11.596 1.712 9.740 -0.0460 0.3701 0.0457 15233TIP3 H1 2273 11.607 1.716 9.835 0.1336 0.6226 0.0144 15233TIP3 H2 2274 11.504 1.731 9.726 -0.2672 -0.5154 0.2253 15234TIP3 OH2 2275 10.910 6.360 12.163 -0.4007 -0.2797 0.3520 15234TIP3 H1 2276 10.977 6.306 12.205 1.0586 1.2835 0.1637 15234TIP3 H2 2277 10.902 6.437 12.219 1.1113 1.5362 -1.7332 15235TIP3 OH2 2278 10.313 2.077 10.619 -0.6263 -0.2757 -0.0121 15235TIP3 H1 2279 10.322 2.082 10.524 -0.1536 -0.1906 0.0334 15235TIP3 H2 2280 10.377 2.010 10.645 0.1687 0.5968 0.3672 15236TIP3 OH2 2281 1.753 10.010 0.554 0.3522 0.3203 -0.3686 15236TIP3 H1 2282 1.761 9.922 0.516 2.8107 -0.4260 1.6060 15236TIP3 H2 2283 1.803 10.066 0.495 -0.4479 0.2450 -1.1381 15237TIP3 OH2 2284 7.334 11.510 10.125 0.3762 0.2145 0.6673 15237TIP3 H1 2285 7.362 11.572 10.057 -0.4523 -0.7523 -0.6026 15237TIP3 H2 2286 7.239 11.520 10.129 0.2712 -0.7583 0.6747 15238TIP3 OH2 2287 9.333 10.658 12.896 0.9771 0.0703 -0.8159 15238TIP3 H1 2288 9.306 10.688 12.809 0.2358 -0.2874 -0.7169 15238TIP3 H2 2289 9.391 10.727 12.928 0.6805 0.5576 -1.3033 15239TIP3 OH2 2290 0.459 1.059 2.027 -0.5121 -0.2223 -0.2685 15239TIP3 H1 2291 0.475 0.977 2.074 -2.1543 -0.1226 0.5382 15239TIP3 H2 2292 0.425 1.031 1.942 3.7556 -0.4475 -2.1421 15240TIP3 OH2 2293 1.061 0.817 9.794 0.5900 0.4535 0.5622 15240TIP3 H1 2294 1.050 0.724 9.814 -0.0328 0.6173 0.9891 15240TIP3 H2 2295 1.053 0.861 9.879 2.0271 0.8128 0.5502 15241TIP3 OH2 2296 1.434 6.838 3.251 0.2646 -0.1664 0.0791 15241TIP3 H1 2297 1.432 6.752 3.207 -1.5285 0.2984 -0.8596 15241TIP3 H2 2298 1.462 6.898 3.182 -1.7091 0.4458 -0.2351 15242TIP3 OH2 2299 8.227 2.087 11.183 -0.0960 -0.5054 -0.1451 15242TIP3 H1 2300 8.293 2.027 11.148 1.6541 0.8014 0.7396 15242TIP3 H2 2301 8.242 2.085 11.278 -1.9027 -0.7770 0.1699 15243TIP3 OH2 2302 6.935 11.003 9.925 -0.1479 0.0420 0.5069 15243TIP3 H1 2303 6.962 11.080 9.875 -0.3913 0.9282 1.6882 15243TIP3 H2 2304 6.990 11.005 10.003 -0.4465 -0.7624 0.7455 15244TIP3 OH2 2305 1.190 4.313 3.941 -0.1676 0.0873 0.0768 15244TIP3 H1 2306 1.222 4.269 4.020 -1.9088 -1.4099 0.0154 15244TIP3 H2 2307 1.196 4.247 3.872 -3.0440 -0.2521 0.0253 15245TIP3 OH2 2308 1.010 1.716 12.649 0.1529 -0.2733 0.1708 15245TIP3 H1 2309 1.085 1.725 12.590 0.8677 0.2701 1.1258 15245TIP3 H2 2310 0.940 1.765 12.606 0.5930 -0.0711 -0.3342 15246TIP3 OH2 2311 0.139 5.486 10.546 -0.1522 0.3088 -0.0412 15246TIP3 H1 2312 0.228 5.450 10.539 0.2909 0.7469 2.4087 15246TIP3 H2 2313 0.152 5.579 10.564 -1.0476 0.2298 1.1616 15247TIP3 OH2 2314 2.725 11.364 3.162 -0.0538 -0.1956 -0.0545 15247TIP3 H1 2315 2.730 11.428 3.233 -0.8881 0.2783 -0.4090 15247TIP3 H2 2316 2.813 11.363 3.125 0.2871 -0.1654 0.7441 15248TIP3 OH2 2317 1.908 6.030 9.325 0.0374 0.1675 -0.0475 15248TIP3 H1 2318 1.918 6.104 9.266 0.2871 -0.5548 -0.9397 15248TIP3 H2 2319 1.988 5.979 9.315 0.7366 0.7545 2.0043 15249TIP3 OH2 2320 8.314 1.345 9.130 0.1445 0.4965 -0.2187 15249TIP3 H1 2321 8.343 1.269 9.079 1.7877 -0.1863 1.6046 15249TIP3 H2 2322 8.353 1.420 9.085 0.5175 0.0226 -0.7001 15250TIP3 OH2 2323 5.962 7.615 0.264 0.3039 0.1299 0.2574 15250TIP3 H1 2324 5.899 7.670 0.310 -1.7253 -0.8286 -1.2505 15250TIP3 H2 2325 6.017 7.578 0.334 -2.0894 -0.5916 1.8824 15251TIP3 OH2 2326 11.196 1.019 0.995 0.1226 0.6168 0.4256 15251TIP3 H1 2327 11.102 1.012 1.015 0.4534 -1.4704 1.5857 15251TIP3 H2 2328 11.230 1.079 1.062 -0.2309 0.5845 0.6396 15252TIP3 OH2 2329 2.692 4.078 11.930 -0.1180 -0.2266 -0.5605 15252TIP3 H1 2330 2.660 4.091 11.841 1.2965 0.6013 -0.9946 15252TIP3 H2 2331 2.621 4.108 11.987 -0.5525 0.4320 -1.4331 15253TIP3 OH2 2332 1.250 10.648 11.727 0.4005 -0.8616 -0.1909 15253TIP3 H1 2333 1.308 10.655 11.651 0.4450 -0.0698 -0.0913 15253TIP3 H2 2334 1.281 10.715 11.788 1.6411 -2.7747 1.4254 15254TIP3 OH2 2335 3.464 7.589 11.349 -0.6978 0.2393 0.0956 15254TIP3 H1 2336 3.524 7.516 11.338 -0.7892 0.0325 0.9135 15254TIP3 H2 2337 3.506 7.662 11.305 0.6245 0.3522 1.4828 15255TIP3 OH2 2338 4.756 9.081 11.732 0.2283 0.1747 0.1585 15255TIP3 H1 2339 4.711 9.146 11.679 -0.7873 1.0478 2.0016 15255TIP3 H2 2340 4.770 9.007 11.672 -1.1608 0.9562 -1.2067 15256TIP3 OH2 2341 2.674 8.575 12.667 -0.3628 0.3854 -0.0277 15256TIP3 H1 2342 2.730 8.542 12.738 -0.4471 0.8742 0.2738 15256TIP3 H2 2343 2.643 8.496 12.622 2.1208 0.1056 -1.4520 15257TIP3 OH2 2344 5.263 11.098 3.056 -0.1285 -0.1364 0.1529 15257TIP3 H1 2345 5.254 11.170 2.993 2.2077 -0.2776 -0.4343 15257TIP3 H2 2346 5.231 11.021 3.010 0.8217 -0.0939 -0.6002 15258TIP3 OH2 2347 10.095 10.929 9.841 0.0218 -0.1413 0.0563 15258TIP3 H1 2348 10.184 10.897 9.827 -0.8049 -2.4254 -0.4923 15258TIP3 H2 2349 10.088 11.007 9.786 1.7686 0.2579 0.3691 15259TIP3 OH2 2350 6.263 5.932 12.614 -0.8583 -0.3536 -0.0270 15259TIP3 H1 2351 6.297 5.843 12.618 0.3826 0.1207 1.1250 15259TIP3 H2 2352 6.324 5.979 12.557 -1.1048 -0.0822 -0.0741 15260TIP3 OH2 2353 9.991 2.791 3.240 -0.0311 0.3488 0.0194 15260TIP3 H1 2354 10.043 2.711 3.247 -1.3061 -0.5291 -0.2362 15260TIP3 H2 2355 9.947 2.785 3.156 -0.8602 0.8771 0.3978 15261TIP3 OH2 2356 8.692 4.748 11.399 -0.2987 0.2514 -0.3986 15261TIP3 H1 2357 8.670 4.723 11.309 -0.6294 -0.5062 -0.1162 15261TIP3 H2 2358 8.611 4.735 11.447 0.5598 -2.0715 0.5627 15262TIP3 OH2 2359 7.436 3.260 0.328 0.7124 -0.0058 1.0269 15262TIP3 H1 2360 7.462 3.340 0.281 0.4195 -1.7853 -2.4766 15262TIP3 H2 2361 7.352 3.282 0.368 0.7319 1.4864 0.3346 15263TIP3 OH2 2362 10.370 2.484 10.484 -0.2686 -0.0131 0.0972 15263TIP3 H1 2363 10.339 2.542 10.553 -1.9114 -0.1886 -0.4338 15263TIP3 H2 2364 10.459 2.513 10.466 -0.1089 0.5790 1.6839 15264TIP3 OH2 2365 3.923 11.171 3.003 0.3095 0.0679 -0.0469 15264TIP3 H1 2366 3.847 11.182 3.060 -0.0482 0.0507 -0.5146 15264TIP3 H2 2367 3.886 11.145 2.919 1.0107 -3.9476 0.7089 15265TIP3 OH2 2368 4.030 8.700 2.726 0.0154 -0.3736 0.0825 15265TIP3 H1 2369 3.963 8.730 2.789 -0.5482 -0.5994 -0.4009 15265TIP3 H2 2370 4.112 8.706 2.775 -0.2299 0.8086 0.3876 15266TIP3 OH2 2371 1.440 9.866 1.138 0.3802 0.1501 -0.2992 15266TIP3 H1 2372 1.426 9.900 1.050 -0.9801 1.4071 0.3479 15266TIP3 H2 2373 1.518 9.911 1.169 1.7582 -1.4112 -1.3500 15267TIP3 OH2 2374 10.161 9.377 8.649 -0.2999 -0.1384 -0.1867 15267TIP3 H1 2375 10.170 9.444 8.581 -0.5714 0.2535 0.1603 15267TIP3 H2 2376 10.148 9.296 8.600 0.7671 -0.0599 -0.6158 15268TIP3 OH2 2377 4.684 4.405 11.879 -0.1412 -0.9073 0.3335 15268TIP3 H1 2378 4.668 4.337 11.944 -2.4259 -0.0609 0.7612 15268TIP3 H2 2379 4.629 4.381 11.804 0.8935 -0.7950 -0.4854 15269TIP3 OH2 2380 8.674 11.075 9.033 0.1365 0.5112 -0.2575 15269TIP3 H1 2381 8.732 11.145 9.063 2.1667 -1.9509 2.1261 15269TIP3 H2 2382 8.711 11.048 8.949 -0.4958 1.9885 -1.0631 15270TIP3 OH2 2383 0.934 7.985 0.825 0.3084 -0.0896 0.1445 15270TIP3 H1 2384 0.924 7.950 0.914 -1.1852 0.7493 0.3454 15270TIP3 H2 2385 0.931 8.080 0.836 1.3637 0.0582 -0.6866 15271TIP3 OH2 2386 11.025 0.397 12.287 0.1458 -0.1287 -0.0577 15271TIP3 H1 2387 11.117 0.411 12.265 -0.1424 -2.5427 -3.5719 15271TIP3 H2 2388 11.007 0.307 12.260 -3.4847 0.5569 -0.4392 15272TIP3 OH2 2389 5.313 2.281 11.629 0.1847 -0.3877 -0.7111 15272TIP3 H1 2390 5.224 2.300 11.598 -0.6020 -0.9920 1.0459 15272TIP3 H2 2391 5.337 2.358 11.680 0.7993 -0.1056 -1.4168 15273TIP3 OH2 2392 9.462 4.843 9.509 0.1880 -1.1954 0.0012 15273TIP3 H1 2393 9.402 4.915 9.527 2.2747 1.1408 -1.6306 15273TIP3 H2 2394 9.501 4.823 9.594 0.3146 0.3743 0.3542 15274TIP3 OH2 2395 1.637 1.270 0.244 -0.2226 0.1093 0.0093 15274TIP3 H1 2396 1.654 1.220 0.164 1.0380 1.9225 -0.9238 15274TIP3 H2 2397 1.663 1.211 0.315 -2.3426 -1.9424 -0.7804 15275TIP3 OH2 2398 1.567 10.630 0.137 -0.3651 0.6254 0.2495 15275TIP3 H1 2399 1.556 10.687 0.061 -1.1287 -0.9408 -0.8683 15275TIP3 H2 2400 1.566 10.542 0.101 2.1960 -0.1268 1.7410 15276TIP3 OH2 2401 7.434 5.621 11.435 0.0891 -0.0487 -0.0120 15276TIP3 H1 2402 7.476 5.669 11.364 0.4848 -0.2697 0.0632 15276TIP3 H2 2403 7.500 5.621 11.505 0.2687 -1.0578 -0.1672 15277TIP3 OH2 2404 7.121 7.712 4.311 -0.2387 -0.4473 -0.9491 15277TIP3 H1 2405 7.169 7.653 4.252 1.9648 -1.1407 1.3350 15277TIP3 H2 2406 7.121 7.667 4.395 1.6496 2.7353 0.9748 15278TIP3 OH2 2407 4.641 10.151 9.549 -0.2559 0.2428 0.4158 15278TIP3 H1 2408 4.604 10.071 9.510 -1.3656 1.0173 -0.1819 15278TIP3 H2 2409 4.571 10.216 9.540 0.9818 1.5612 0.0027 15279TIP3 OH2 2410 2.648 9.965 10.384 0.3997 0.5263 -0.4943 15279TIP3 H1 2411 2.583 9.952 10.315 1.7579 -0.6587 -1.5812 15279TIP3 H2 2412 2.600 9.947 10.465 -1.1358 1.6404 -1.1014 15280TIP3 OH2 2413 9.312 4.443 1.132 0.3404 -0.8744 0.2860 15280TIP3 H1 2414 9.218 4.438 1.117 0.5458 -0.2968 -1.4456 15280TIP3 H2 2415 9.322 4.446 1.227 -1.2982 -2.4105 0.5507 15281TIP3 OH2 2416 0.757 11.176 5.073 -0.3296 0.2832 0.5097 15281TIP3 H1 2417 0.689 11.223 5.025 -0.5526 -1.2234 -0.7542 15281TIP3 H2 2418 0.743 11.084 5.050 2.5612 -0.0399 -0.4069 15282TIP3 OH2 2419 7.314 3.880 0.918 0.3412 0.2905 0.1965 15282TIP3 H1 2420 7.346 3.933 0.991 -0.4350 0.8002 0.1802 15282TIP3 H2 2421 7.249 3.822 0.957 0.9850 -0.4663 0.1607 15283TIP3 OH2 2422 1.375 8.251 8.233 -0.1199 0.0984 0.3144 15283TIP3 H1 2423 1.435 8.187 8.272 -0.1793 -0.4092 -0.4151 15283TIP3 H2 2424 1.397 8.252 8.140 0.7590 2.1090 0.4902 15284TIP3 OH2 2425 9.934 4.567 4.260 0.9106 0.9273 -0.0171 15284TIP3 H1 2426 9.870 4.512 4.306 0.8757 0.4007 -0.6750 15284TIP3 H2 2427 10.005 4.579 4.322 -0.7642 3.4066 1.6000 15285TIP3 OH2 2428 4.287 6.081 2.058 -0.3316 -0.1824 0.2234 15285TIP3 H1 2429 4.281 6.174 2.035 -1.5890 -0.2567 0.1864 15285TIP3 H2 2430 4.282 6.035 1.974 -0.6975 -0.3108 0.3138 15286TIP3 OH2 2431 4.959 8.614 3.073 0.0001 -0.4430 0.6302 15286TIP3 H1 2432 5.013 8.582 3.145 1.5189 -0.7262 -0.5694 15286TIP3 H2 2433 4.905 8.538 3.048 -0.6935 -0.2814 1.5604 15287TIP3 OH2 2434 4.149 4.275 11.539 -0.0035 -1.2782 0.3038 15287TIP3 H1 2435 4.122 4.203 11.595 0.6458 -0.5825 1.5662 15287TIP3 H2 2436 4.240 4.253 11.515 0.5170 -0.4787 1.4420 15288TIP3 OH2 2437 0.463 6.575 10.283 0.2153 0.2570 -0.7410 15288TIP3 H1 2438 0.419 6.527 10.354 0.7150 0.0605 -0.5614 15288TIP3 H2 2439 0.481 6.508 10.217 0.3628 0.3140 -0.7584 15289TIP3 OH2 2440 5.683 8.728 4.090 1.1729 0.3259 -0.9787 15289TIP3 H1 2441 5.622 8.699 4.022 -0.3187 1.1327 -0.0258 15289TIP3 H2 2442 5.633 8.791 4.142 2.5493 0.3444 0.3751 15290TIP3 OH2 2443 5.313 8.671 2.751 0.0244 -0.3291 -1.0973 15290TIP3 H1 2444 5.284 8.607 2.686 -0.1445 1.3505 -2.7640 15290TIP3 H2 2445 5.318 8.754 2.703 -0.8239 1.1579 1.1825 15291TIP3 OH2 2446 8.155 4.456 11.352 0.4465 0.4288 0.1597 15291TIP3 H1 2447 8.221 4.494 11.295 -0.7342 0.5021 -1.2152 15291TIP3 H2 2448 8.194 4.374 11.384 1.3090 0.6289 -0.3725 15292TIP3 OH2 2449 7.783 7.527 11.655 -0.4812 0.3982 -0.2445 15292TIP3 H1 2450 7.858 7.525 11.714 -2.3907 0.0466 2.3345 15292TIP3 H2 2451 7.817 7.493 11.572 1.6168 -2.3280 1.5662 15293TIP3 OH2 2452 10.148 0.137 4.592 -0.6224 0.1863 0.7133 15293TIP3 H1 2453 10.070 0.169 4.546 -0.3541 -1.1147 -0.7909 15293TIP3 H2 2454 10.212 0.122 4.522 0.5159 -0.0172 1.7633 15294TIP3 OH2 2455 9.149 3.582 1.556 0.2879 0.0959 0.4248 15294TIP3 H1 2456 9.220 3.642 1.535 -0.4240 0.1096 -2.3222 15294TIP3 H2 2457 9.169 3.502 1.507 -1.4408 0.0099 -0.2145 15295TIP3 OH2 2458 11.696 10.355 4.260 0.4214 -0.2733 -0.0752 15295TIP3 H1 2459 11.633 10.284 4.278 0.0062 0.3273 0.9548 15295TIP3 H2 2460 11.645 10.435 4.270 1.3368 0.2265 0.8244 15296TIP3 OH2 2461 7.859 2.828 9.883 -0.0033 -0.3993 -0.0777 15296TIP3 H1 2462 7.900 2.750 9.846 1.1273 -0.0933 0.4528 15296TIP3 H2 2463 7.918 2.854 9.954 0.0477 1.3339 -0.6950 15297TIP3 OH2 2464 9.318 9.163 4.208 -0.8913 0.3020 0.9091 15297TIP3 H1 2465 9.367 9.203 4.136 -1.2124 -0.2316 0.3860 15297TIP3 H2 2466 9.349 9.208 4.286 -0.5264 0.8810 0.4389 15298TIP3 OH2 2467 5.087 2.895 11.039 0.4314 -0.2037 0.3803 15298TIP3 H1 2468 5.097 2.813 11.086 -1.5546 -1.3136 -1.0118 15298TIP3 H2 2469 5.004 2.931 11.070 -0.7420 -0.7779 -1.9123 15299TIP3 OH2 2470 10.036 0.780 12.313 -0.0056 0.2982 0.2682 15299TIP3 H1 2471 10.041 0.691 12.349 1.5327 0.6391 0.9893 15299TIP3 H2 2472 10.118 0.791 12.265 -0.0744 1.3951 0.3784 15300TIP3 OH2 2473 2.882 2.424 0.077 -0.8170 -0.3668 -0.3193 15300TIP3 H1 2474 2.897 2.518 0.085 1.4523 -0.6304 -0.7873 15300TIP3 H2 2475 2.790 2.416 0.054 -0.6479 1.8406 -2.0706 15301TIP3 OH2 2476 6.707 10.704 8.273 -0.7827 -0.4508 -0.0897 15301TIP3 H1 2477 6.749 10.745 8.197 -1.0585 -0.7201 -0.3886 15301TIP3 H2 2478 6.680 10.618 8.242 0.6441 -1.2526 0.8105 15302TIP3 OH2 2479 2.742 0.942 9.389 -0.1073 -0.1916 0.4505 15302TIP3 H1 2480 2.808 0.952 9.458 -1.8410 0.3859 2.0838 15302TIP3 H2 2481 2.732 1.029 9.353 2.0646 -0.7808 -1.8645 15303TIP3 OH2 2482 10.175 3.168 4.438 0.4063 0.5822 -0.2162 15303TIP3 H1 2483 10.139 3.205 4.518 0.5069 -0.3489 0.2755 15303TIP3 H2 2484 10.243 3.107 4.468 -0.2075 -0.5001 -0.9441 15304TIP3 OH2 2485 1.491 1.656 3.015 -0.6455 -0.4635 -0.0094 15304TIP3 H1 2486 1.442 1.693 2.941 -0.7087 0.2077 0.3623 15304TIP3 H2 2487 1.533 1.578 2.979 0.2407 0.4749 -1.0508 15305TIP3 OH2 2488 10.887 0.686 10.868 0.0569 0.3823 0.0749 15305TIP3 H1 2489 10.882 0.610 10.809 -0.1239 1.2005 -0.9823 15305TIP3 H2 2490 10.981 0.702 10.878 0.1065 1.7996 -2.0884 15306TIP3 OH2 2491 2.764 10.729 2.879 0.1629 -0.2817 0.0572 15306TIP3 H1 2492 2.776 10.818 2.846 1.8462 -0.8022 -0.7850 15306TIP3 H2 2493 2.707 10.687 2.815 0.2828 -0.1468 -0.1387 15307TIP3 OH2 2494 10.220 11.120 1.477 -0.2346 -0.5103 -0.2001 15307TIP3 H1 2495 10.223 11.089 1.567 0.8518 -0.5624 -0.2395 15307TIP3 H2 2496 10.128 11.110 1.451 -1.2398 2.1972 1.8285 15308TIP3 OH2 2497 5.076 11.813 9.404 -0.1009 0.0097 -0.5048 15308TIP3 H1 2498 5.144 11.790 9.468 -0.1566 0.9903 -0.0650 15308TIP3 H2 2499 5.017 11.738 9.403 -0.3349 0.1465 0.9437 15309TIP3 OH2 2500 8.762 11.900 3.961 -0.2733 -0.3218 0.1266 15309TIP3 H1 2501 8.683 11.850 3.942 -0.4002 0.1733 -0.6611 15309TIP3 H2 2502 8.828 11.864 3.901 -0.5086 0.8090 -0.8340 15310TIP3 OH2 2503 4.481 10.937 1.467 -0.5045 0.3329 -0.3693 15310TIP3 H1 2504 4.551 10.905 1.525 0.0579 -0.9179 -1.6660 15310TIP3 H2 2505 4.524 11.001 1.410 -0.7388 0.5725 -0.2789 15311TIP3 OH2 2506 6.426 9.256 1.601 0.4030 1.0710 -0.1149 15311TIP3 H1 2507 6.380 9.193 1.545 -1.0163 1.5095 0.5096 15311TIP3 H2 2508 6.483 9.201 1.656 -1.2811 0.2078 0.8654 15312TIP3 OH2 2509 7.073 2.972 3.850 -0.8267 0.0679 -0.7103 15312TIP3 H1 2510 7.001 2.943 3.794 -1.1695 3.0303 -1.9511 15312TIP3 H2 2511 7.031 3.025 3.918 0.1149 1.4811 -1.2055 15313TIP3 OH2 2512 0.591 8.205 12.056 -0.1811 0.2202 -0.4438 15313TIP3 H1 2513 0.622 8.138 11.995 0.5955 0.3516 -0.2131 15313TIP3 H2 2514 0.513 8.241 12.016 -0.3739 -0.5452 -0.7694 15314TIP3 OH2 2515 3.543 11.148 12.212 -0.1614 -0.6527 0.1162 15314TIP3 H1 2516 3.518 11.224 12.161 -1.0908 -1.1186 -0.1365 15314TIP3 H2 2517 3.598 11.096 12.153 0.4040 -0.2354 0.2618 15315TIP3 OH2 2518 2.748 0.793 9.785 0.3563 0.0543 -0.1366 15315TIP3 H1 2519 2.838 0.808 9.756 -0.1393 0.4463 -1.5645 15315TIP3 H2 2520 2.714 0.727 9.725 -0.5138 0.3887 -0.0301 15316TIP3 OH2 2521 0.466 4.978 8.647 0.7270 -0.3043 0.2349 15316TIP3 H1 2522 0.558 5.001 8.657 1.3968 -1.9899 -1.3867 15316TIP3 H2 2523 0.443 5.009 8.559 -0.7870 1.5523 1.2032 15317TIP3 OH2 2524 6.265 11.401 8.766 -0.4531 0.0605 0.0328 15317TIP3 H1 2525 6.248 11.491 8.793 2.3062 0.3803 0.9455 15317TIP3 H2 2526 6.351 11.403 8.726 -1.2930 -1.8128 -2.0667 15318TIP3 OH2 2527 10.522 4.842 11.202 0.1553 0.3119 -0.0547 15318TIP3 H1 2528 10.491 4.815 11.288 2.3608 -1.5448 0.2544 15318TIP3 H2 2529 10.485 4.778 11.141 -1.7268 1.8446 -0.6408 15319TIP3 OH2 2530 8.315 2.482 11.785 0.4909 -0.0120 -0.6458 15319TIP3 H1 2531 8.341 2.573 11.795 0.1907 0.0856 -0.7401 15319TIP3 H2 2532 8.291 2.474 11.693 -0.0330 -0.0393 -0.5114 15320TIP3 OH2 2533 0.366 9.574 12.674 0.2276 0.3111 0.1541 15320TIP3 H1 2534 0.375 9.669 12.684 -0.6111 0.3462 0.6888 15320TIP3 H2 2535 0.342 9.561 12.583 -0.0402 0.6427 0.1772 15321TIP3 OH2 2536 8.432 10.759 12.725 -0.1741 -0.0103 -0.1198 15321TIP3 H1 2537 8.341 10.739 12.747 -0.4339 1.5957 0.4066 15321TIP3 H2 2538 8.440 10.736 12.633 -1.7693 1.8455 -0.7895 15322TIP3 OH2 2539 7.280 5.379 0.940 -0.1521 -0.6825 -0.0460 15322TIP3 H1 2540 7.337 5.305 0.921 -0.7628 -1.1645 -0.0341 15322TIP3 H2 2541 7.329 5.432 1.003 0.4880 -0.8181 -0.4219 15323TIP3 OH2 2542 8.731 11.641 0.219 -0.5583 0.3291 0.7906 15323TIP3 H1 2543 8.711 11.605 0.305 -1.7042 0.2255 0.4981 15323TIP3 H2 2544 8.646 11.663 0.182 -0.1606 -0.4490 -0.6701 15324TIP3 OH2 2545 9.180 7.080 1.488 -0.4166 -0.4810 0.1241 15324TIP3 H1 2546 9.161 7.119 1.402 -0.9367 -0.0371 0.4291 15324TIP3 H2 2547 9.192 7.155 1.546 -0.9640 -0.7737 0.6264 15325TIP3 OH2 2548 1.565 10.183 10.274 -0.3715 0.0932 0.4655 15325TIP3 H1 2549 1.524 10.229 10.201 0.4130 -0.9988 -0.7045 15325TIP3 H2 2550 1.643 10.234 10.295 -1.3242 1.1873 1.5193 15326TIP3 OH2 2551 3.615 3.594 3.837 -0.2164 -0.4745 0.0063 15326TIP3 H1 2552 3.546 3.537 3.871 -1.9705 1.7036 0.3469 15326TIP3 H2 2553 3.662 3.623 3.914 -0.3697 -0.2093 0.0018 15327TIP3 OH2 2554 4.895 4.401 0.942 -0.0508 0.1620 0.3044 15327TIP3 H1 2555 4.838 4.324 0.941 1.7536 -1.2210 -0.5874 15327TIP3 H2 2556 4.961 4.381 1.009 0.2950 1.0619 0.2420 15328TIP3 OH2 2557 5.241 8.963 1.500 0.1879 -0.3574 -0.0731 15328TIP3 H1 2558 5.320 9.012 1.477 0.4729 -1.2127 -0.9965 15328TIP3 H2 2559 5.169 9.013 1.460 0.2694 0.3123 0.5993 15329TIP3 OH2 2560 1.294 1.235 12.402 -0.2480 0.6151 0.7095 15329TIP3 H1 2561 1.361 1.291 12.441 -0.2007 2.6638 -1.9598 15329TIP3 H2 2562 1.338 1.152 12.385 0.9993 1.2077 0.9430 15330TIP3 OH2 2563 11.023 3.018 0.692 0.6234 -0.2507 -0.0979 15330TIP3 H1 2564 10.943 3.050 0.733 -0.0646 0.0378 -1.6149 15330TIP3 H2 2565 11.004 3.016 0.599 2.9392 1.4559 -0.7000 15331TIP3 OH2 2566 4.872 2.907 4.245 0.2665 1.0036 -0.1763 15331TIP3 H1 2567 4.809 2.928 4.314 -2.5347 -1.4952 -1.7446 15331TIP3 H2 2568 4.858 2.975 4.179 -1.1203 0.2562 -0.6784 15332TIP3 OH2 2569 8.980 8.086 4.770 0.4270 0.0920 0.3689 15332TIP3 H1 2570 8.979 8.175 4.733 0.7073 0.1649 0.5257 15332TIP3 H2 2571 9.073 8.068 4.784 0.4925 -0.8273 -1.0806 15333TIP3 OH2 2572 11.161 5.692 11.665 0.4126 -0.4202 0.7534 15333TIP3 H1 2573 11.136 5.621 11.724 2.6885 -2.0463 -0.0690 15333TIP3 H2 2574 11.178 5.648 11.581 -3.4458 1.8892 -1.5010 15334TIP3 OH2 2575 10.777 0.920 0.066 0.2628 -0.0663 0.3671 15334TIP3 H1 2576 10.739 0.934 0.153 -0.4082 -0.9096 0.2296 15334TIP3 H2 2577 10.867 0.952 0.073 -1.0058 4.0245 0.0830 15335TIP3 OH2 2578 3.580 5.856 11.123 -0.2506 0.5378 -0.1118 15335TIP3 H1 2579 3.648 5.912 11.161 0.3121 0.6169 -1.2206 15335TIP3 H2 2580 3.565 5.788 11.189 3.8056 -1.9462 -1.3919 15336TIP3 OH2 2581 7.155 7.712 10.456 -0.0586 -0.0596 -0.3090 15336TIP3 H1 2582 7.243 7.745 10.473 -1.0833 1.8205 2.0859 15336TIP3 H2 2583 7.137 7.655 10.531 -1.7825 1.7852 0.7925 15337TIP3 OH2 2584 4.463 0.270 11.379 0.3691 0.2035 -0.3811 15337TIP3 H1 2585 4.389 0.269 11.318 0.5054 2.6037 -0.6834 15337TIP3 H2 2586 4.429 0.315 11.456 0.8982 -0.6924 0.3987 15338TIP3 OH2 2587 5.955 7.165 9.907 -0.2054 0.2238 0.1841 15338TIP3 H1 2588 5.927 7.163 9.816 -2.0546 -2.1122 0.6991 15338TIP3 H2 2589 5.987 7.076 9.925 -0.8919 0.2985 2.0603 15339TIP3 OH2 2590 1.504 8.980 12.278 0.8706 0.7592 0.4397 15339TIP3 H1 2591 1.555 8.992 12.358 0.5031 1.3469 0.5913 15339TIP3 H2 2592 1.434 9.045 12.284 -0.9946 -1.2165 1.0872 15340TIP3 OH2 2593 8.535 4.903 4.263 0.7432 0.3915 -0.6178 15340TIP3 H1 2594 8.510 4.904 4.356 -1.2758 -1.3207 -1.0658 15340TIP3 H2 2595 8.573 4.816 4.250 -2.2890 -0.8757 -2.0632 15341TIP3 OH2 2596 4.531 8.947 8.453 -0.0418 0.4531 -0.3857 15341TIP3 H1 2597 4.472 8.994 8.512 -0.0702 0.4890 -0.4424 15341TIP3 H2 2598 4.474 8.908 8.388 -0.0887 -0.3163 0.1043 15342TIP3 OH2 2599 8.388 1.885 11.506 -0.1348 0.1497 -0.1632 15342TIP3 H1 2600 8.300 1.922 11.502 -0.8583 -1.4978 -0.4808 15342TIP3 H2 2601 8.426 1.923 11.585 0.0068 3.1744 -1.5805 15343TIP3 OH2 2602 3.514 9.721 9.842 0.6942 -0.1102 -0.6275 15343TIP3 H1 2603 3.524 9.775 9.920 -1.4935 0.3152 -0.5774 15343TIP3 H2 2604 3.500 9.632 9.875 -0.0857 0.0478 -0.5008 15344TIP3 OH2 2605 8.435 6.780 4.522 -0.7355 0.2772 0.2201 15344TIP3 H1 2606 8.354 6.809 4.562 -1.4791 -1.3698 -0.0092 15344TIP3 H2 2607 8.475 6.722 4.587 0.0389 0.7171 0.1485 15345TIP3 OH2 2608 4.616 7.481 12.062 0.0919 -0.1269 -0.9478 15345TIP3 H1 2609 4.558 7.452 11.991 -0.4435 -0.2101 -0.4738 15345TIP3 H2 2610 4.591 7.428 12.137 -0.1774 0.8183 -0.3558 15346TIP3 OH2 2611 10.107 4.975 12.106 -0.1669 -0.3895 -0.4641 15346TIP3 H1 2612 10.087 5.052 12.159 0.0475 -0.0406 -0.8830 15346TIP3 H2 2613 10.042 4.909 12.133 -0.7290 0.1330 -0.5230 15347TIP3 OH2 2614 9.774 9.875 4.668 0.2797 0.2503 0.8884 15347TIP3 H1 2615 9.748 9.965 4.649 -0.5391 -0.1350 0.0950 15347TIP3 H2 2616 9.692 9.830 4.689 0.2878 -0.8787 -1.1865 15348TIP3 OH2 2617 11.666 8.087 2.414 -0.4631 -0.8160 0.0441 15348TIP3 H1 2618 11.599 8.149 2.445 2.2423 2.2904 0.2826 15348TIP3 H2 2619 11.623 8.039 2.344 -3.0538 0.7262 0.4033 15349TIP3 OH2 2620 9.232 4.930 9.910 0.6034 -0.2293 0.1066 15349TIP3 H1 2621 9.136 4.923 9.912 0.6049 -0.2399 0.1768 15349TIP3 H2 2622 9.252 4.997 9.975 0.4943 1.5789 -1.6358 15350TIP3 OH2 2623 6.729 11.660 2.467 -0.4447 -0.1075 -0.0413 15350TIP3 H1 2624 6.733 11.736 2.525 -0.2915 -1.1789 1.4064 15350TIP3 H2 2625 6.788 11.682 2.394 0.3673 0.7592 0.8474 15351TIP3 OH2 2626 7.399 10.089 1.247 0.4568 0.1367 0.7087 15351TIP3 H1 2627 7.417 9.997 1.227 0.2398 0.3716 -0.6332 15351TIP3 H2 2628 7.477 10.136 1.215 -0.0519 0.5601 0.0678 15352TIP3 OH2 2629 10.835 6.457 1.878 0.4606 0.1664 0.0656 15352TIP3 H1 2630 10.801 6.382 1.828 -1.1844 -1.6442 3.5437 15352TIP3 H2 2631 10.758 6.512 1.893 0.8991 0.6247 0.6629 15353TIP3 OH2 2632 11.635 1.009 2.162 0.1424 0.0429 -1.0574 15353TIP3 H1 2633 11.614 1.064 2.238 -1.4875 -0.4516 -1.1186 15353TIP3 H2 2634 11.625 1.067 2.087 -0.6869 -0.0832 -1.0555 15354TIP3 OH2 2635 1.456 1.512 1.322 -0.1196 0.4468 1.0150 15354TIP3 H1 2636 1.545 1.526 1.289 1.1270 -1.8632 3.0579 15354TIP3 H2 2637 1.425 1.599 1.345 0.7726 1.5511 -1.6127 15355TIP3 OH2 2638 10.490 4.881 8.505 0.2668 -1.0841 0.3912 15355TIP3 H1 2639 10.479 4.975 8.522 1.2786 -1.1000 1.2293 15355TIP3 H2 2640 10.502 4.875 8.410 -3.2295 -0.7551 -0.2117 15356TIP3 OH2 2641 5.802 4.064 4.308 0.0797 0.3187 0.1451 15356TIP3 H1 2642 5.808 4.160 4.304 -0.1251 0.3268 -0.0252 15356TIP3 H2 2643 5.730 4.048 4.370 -0.5274 0.2970 -0.5530 15357TIP3 OH2 2644 10.797 1.431 10.623 -0.1882 0.0310 -0.4257 15357TIP3 H1 2645 10.837 1.466 10.544 2.3897 -1.5654 0.0520 15357TIP3 H2 2646 10.782 1.338 10.603 0.4501 -0.3794 0.9048 15358TIP3 OH2 2647 11.682 3.859 1.087 0.2873 0.0186 0.2371 15358TIP3 H1 2648 11.682 3.952 1.110 -0.3602 0.1125 -0.1089 15358TIP3 H2 2649 11.609 3.822 1.136 0.3946 -0.2624 0.1874 15359TIP3 OH2 2650 0.473 6.059 2.291 0.4503 0.3396 -0.2692 15359TIP3 H1 2651 0.456 6.008 2.212 0.5017 -1.7591 0.9870 15359TIP3 H2 2652 0.448 6.001 2.363 0.5476 2.1121 1.2766 15360TIP3 OH2 2653 7.639 5.647 2.690 -0.6152 -0.2445 -0.2902 15360TIP3 H1 2654 7.568 5.670 2.631 0.1407 0.4792 -0.9404 15360TIP3 H2 2655 7.677 5.568 2.651 -1.4210 -0.9909 0.3896 15361TIP3 OH2 2656 6.544 9.595 0.800 -0.7379 -0.1579 0.8797 15361TIP3 H1 2657 6.603 9.527 0.767 -0.2803 0.6948 -0.1123 15361TIP3 H2 2658 6.474 9.547 0.844 -1.0673 -1.3435 -0.8542 15362TIP3 OH2 2659 10.529 11.758 8.379 -0.3157 0.0517 -0.3097 15362TIP3 H1 2660 10.505 11.709 8.458 0.9984 -0.4822 -0.2217 15362TIP3 H2 2661 10.509 11.698 8.307 -0.1342 -0.0242 -0.2963 15363TIP3 OH2 2662 7.726 3.791 9.027 0.0510 0.0497 -0.0261 15363TIP3 H1 2663 7.720 3.704 8.988 0.8161 0.0059 -0.0572 15363TIP3 H2 2664 7.635 3.821 9.032 -0.2547 -0.9119 0.3605 15364TIP3 OH2 2665 11.928 5.387 4.140 -0.2794 -0.0187 -0.7038 15364TIP3 H1 2666 11.943 5.370 4.233 -1.1414 0.5692 -0.4340 15364TIP3 H2 2667 11.844 5.345 4.121 -0.4900 0.5273 -1.0131 15365TIP3 OH2 2668 6.101 7.232 0.056 -0.4331 0.5906 0.2567 15365TIP3 H1 2669 6.063 7.146 0.075 1.2617 -0.0558 0.8946 15365TIP3 H2 2670 6.075 7.250 -0.034 -1.2166 -0.3699 0.2746 15366TIP3 OH2 2671 4.716 5.733 12.521 0.4694 -0.1079 -0.8612 15366TIP3 H1 2672 4.763 5.778 12.591 1.4993 -1.2366 -0.7888 15366TIP3 H2 2673 4.760 5.761 12.440 2.2340 -2.1661 -0.7066 15367TIP3 OH2 2674 11.652 1.086 0.172 0.3071 -0.2450 -0.1543 15367TIP3 H1 2675 11.737 1.044 0.160 0.6505 -0.2757 2.0494 15367TIP3 H2 2676 11.672 1.171 0.210 -0.6022 0.2521 -0.7614 15368TIP3 OH2 2677 5.164 9.410 2.209 -0.2417 0.0923 -0.7353 15368TIP3 H1 2678 5.195 9.500 2.201 -1.4447 0.4663 -1.3618 15368TIP3 H2 2679 5.165 9.377 2.119 -1.0541 -0.0857 -0.6806 15369TIP3 OH2 2680 3.165 9.849 1.946 0.0598 0.2718 -0.0750 15369TIP3 H1 2681 3.084 9.823 1.991 0.1877 -1.1366 -0.5999 15369TIP3 H2 2682 3.230 9.786 1.978 0.6649 0.6487 -0.5651 15370TIP3 OH2 2683 10.761 10.296 1.500 -0.5252 0.5872 0.4633 15370TIP3 H1 2684 10.749 10.293 1.595 1.4119 0.4824 0.7587 15370TIP3 H2 2685 10.823 10.225 1.482 -1.8872 -0.2665 -1.0883 15371TIP3 OH2 2686 1.052 6.245 1.775 -0.9262 -0.1952 -0.2954 15371TIP3 H1 2687 1.142 6.217 1.761 -1.5962 -1.9639 -1.3960 15371TIP3 H2 2688 1.018 6.186 1.842 -1.0370 1.0255 0.7590 15372TIP3 OH2 2689 2.214 2.989 12.625 0.7853 -0.1175 -0.4454 15372TIP3 H1 2690 2.154 3.050 12.582 -0.3180 0.0780 1.2733 15372TIP3 H2 2691 2.180 2.902 12.603 1.0990 -0.0727 -1.1396 15373TIP3 OH2 2692 9.602 5.787 0.312 0.2293 0.2414 0.2727 15373TIP3 H1 2693 9.573 5.756 0.398 0.1370 0.7243 0.4212 15373TIP3 H2 2694 9.686 5.830 0.329 0.9663 -0.9875 -0.1272 15374TIP3 OH2 2695 9.759 11.649 9.990 -0.0893 -0.5599 -0.4368 15374TIP3 H1 2696 9.733 11.705 9.917 -1.1668 -0.5624 -0.0794 15374TIP3 H2 2697 9.822 11.701 10.040 -0.5994 0.1000 -0.4614 15375TIP3 OH2 2698 3.407 6.556 11.146 0.2045 -0.7635 0.0745 15375TIP3 H1 2699 3.436 6.468 11.122 -0.5025 -0.7699 -0.8008 15375TIP3 H2 2700 3.464 6.614 11.097 -0.2798 -0.7595 -0.4939 15376TIP3 OH2 2701 6.995 2.899 1.352 -0.5429 -0.2770 -0.2266 15376TIP3 H1 2702 6.960 2.981 1.387 0.2191 0.1665 -0.4881 15376TIP3 H2 2703 7.082 2.921 1.320 -0.0662 -1.3215 0.2763 15377TIP3 OH2 2704 7.966 3.283 2.604 -0.1383 -0.8401 0.2124 15377TIP3 H1 2705 7.948 3.351 2.540 -1.4601 -2.0510 -0.7624 15377TIP3 H2 2706 8.061 3.267 2.597 -0.4664 -2.0745 -2.7025 15378TIP3 OH2 2707 5.825 7.635 0.524 0.2729 -0.9484 0.1035 15378TIP3 H1 2708 5.894 7.695 0.551 0.7261 -0.4835 -1.9148 15378TIP3 H2 2709 5.813 7.576 0.599 2.0150 -0.2905 0.9435 15379TIP3 OH2 2710 8.270 8.672 12.158 0.0681 -0.1627 -0.3061 15379TIP3 H1 2711 8.275 8.722 12.077 1.9832 -0.5220 -0.4504 15379TIP3 H2 2712 8.359 8.639 12.172 -0.5927 -1.5165 1.0524 15380TIP3 OH2 2713 4.084 5.461 3.144 -0.3054 0.5411 -0.5213 15380TIP3 H1 2714 4.105 5.421 3.060 1.1679 -0.0435 0.1098 15380TIP3 H2 2715 4.086 5.389 3.206 -1.8127 0.8900 -0.0081 15381TIP3 OH2 2716 5.771 3.186 10.261 -0.4865 0.2101 -0.0960 15381TIP3 H1 2717 5.805 3.265 10.303 2.4787 -0.8435 -0.2717 15381TIP3 H2 2718 5.795 3.114 10.321 -0.2391 -0.8457 -1.4110 15382TIP3 OH2 2719 11.789 8.873 2.634 0.1158 0.0871 0.2097 15382TIP3 H1 2720 11.792 8.900 2.542 -0.6728 1.7437 0.6333 15382TIP3 H2 2721 11.871 8.907 2.671 0.8507 -1.3430 -0.0471 15383TIP3 OH2 2722 6.995 0.413 7.791 0.8227 -0.5111 0.5270 15383TIP3 H1 2723 6.967 0.331 7.832 1.4174 -1.1577 -0.3291 15383TIP3 H2 2724 6.957 0.411 7.704 -2.4401 1.9484 1.6881 15384TIP3 OH2 2725 0.305 5.928 12.219 -0.2812 0.4349 -0.2485 15384TIP3 H1 2726 0.391 5.903 12.187 -0.2808 -0.8258 0.6717 15384TIP3 H2 2727 0.295 6.020 12.193 2.3091 1.3579 1.5891 15385TIP3 OH2 2728 10.434 8.484 4.026 0.5980 0.2780 0.0948 15385TIP3 H1 2729 10.439 8.394 4.059 0.1522 -1.1971 -3.4839 15385TIP3 H2 2730 10.342 8.508 4.037 0.4327 -0.2259 -0.1469 15386TIP3 OH2 2731 10.326 10.149 1.924 -0.4311 0.3892 -0.7943 15386TIP3 H1 2732 10.399 10.166 1.983 -1.8150 0.1818 1.0825 15386TIP3 H2 2733 10.292 10.063 1.951 -0.8243 0.0497 -2.2330 15387TIP3 OH2 2734 11.450 5.003 0.738 -0.0998 0.3887 0.0224 15387TIP3 H1 2735 11.390 4.981 0.809 -1.8181 -0.5837 -1.6546 15387TIP3 H2 2736 11.456 5.099 0.740 2.5508 0.3292 3.4964 15388TIP3 OH2 2737 8.795 0.319 10.723 0.0640 0.4095 -0.2769 15388TIP3 H1 2738 8.724 0.299 10.785 0.3840 0.3798 0.0824 15388TIP3 H2 2739 8.811 0.236 10.679 -0.2200 0.4496 -0.4589 15389TIP3 OH2 2740 9.976 2.230 1.090 -0.0104 -0.8081 -0.4076 15389TIP3 H1 2741 9.906 2.233 1.156 -1.5663 0.3232 -2.0318 15389TIP3 H2 2742 9.930 2.220 1.007 1.7645 -0.0462 -1.5251 15390TIP3 OH2 2743 7.215 1.575 11.509 -0.0875 0.0910 0.4340 15390TIP3 H1 2744 7.301 1.616 11.508 -0.1863 0.3823 1.8108 15390TIP3 H2 2745 7.163 1.631 11.566 -0.8104 -0.8241 0.6847 15391TIP3 OH2 2746 2.528 2.656 0.822 0.2286 0.1911 0.0095 15391TIP3 H1 2747 2.444 2.640 0.866 -0.2099 1.0078 -0.4877 15391TIP3 H2 2748 2.556 2.742 0.855 0.2965 0.4400 -0.6758 15392TIP3 OH2 2749 5.435 5.969 11.188 -0.5973 -0.7062 0.4974 15392TIP3 H1 2750 5.359 5.979 11.130 0.8987 -0.2680 -1.5281 15392TIP3 H2 2751 5.502 5.930 11.132 1.3517 0.9314 1.5423 15393TIP3 OH2 2752 9.342 3.120 9.735 0.2457 0.0712 -0.2342 15393TIP3 H1 2753 9.420 3.174 9.740 -0.0471 0.5969 -1.2211 15393TIP3 H2 2754 9.319 3.118 9.642 -2.4056 2.0744 0.2697 15394TIP3 OH2 2755 10.253 2.607 11.461 -0.0884 -0.0166 0.3889 15394TIP3 H1 2756 10.173 2.655 11.482 -0.2761 -0.2249 0.1667 15394TIP3 H2 2757 10.273 2.631 11.370 -0.7803 -1.1551 -0.0934 15395TIP3 OH2 2758 8.541 9.093 3.706 0.0728 0.2688 0.9787 15395TIP3 H1 2759 8.452 9.124 3.724 -0.4559 0.4717 -1.5237 15395TIP3 H2 2760 8.596 9.171 3.716 -0.1621 0.3559 1.6245 15396TIP3 OH2 2761 0.383 0.982 8.660 0.1863 0.3982 -0.2478 15396TIP3 H1 2762 0.419 0.893 8.668 -0.3501 0.2530 0.5999 15396TIP3 H2 2763 0.289 0.971 8.671 0.0964 1.0567 -0.3127 15397TIP3 OH2 2764 8.760 5.857 3.217 0.2453 -0.6937 0.1498 15397TIP3 H1 2765 8.804 5.809 3.288 -1.3810 0.1363 1.7832 15397TIP3 H2 2766 8.830 5.874 3.153 1.8218 -1.2536 1.6476 15398TIP3 OH2 2767 11.820 8.075 3.961 -0.1430 0.2069 0.0026 15398TIP3 H1 2768 11.745 8.093 4.017 0.3025 0.5166 0.5200 15398TIP3 H2 2769 11.873 8.013 4.011 1.2987 2.0403 0.9086 15399TIP3 OH2 2770 5.398 1.053 1.217 -0.5481 1.0402 -0.3988 15399TIP3 H1 2771 5.411 1.139 1.255 -1.6859 0.4636 1.3982 15399TIP3 H2 2772 5.486 1.015 1.212 -0.2231 1.6893 0.2972 15400TIP3 OH2 2773 3.834 6.593 0.820 0.0413 0.2836 -0.3394 15400TIP3 H1 2774 3.925 6.581 0.792 -0.2042 -1.0942 -0.5855 15400TIP3 H2 2775 3.812 6.682 0.791 1.5017 0.8928 0.3104 15401TIP3 OH2 2776 5.487 1.426 2.892 -0.3622 0.1444 -0.0026 15401TIP3 H1 2777 5.486 1.521 2.889 0.2219 0.1916 0.8063 15401TIP3 H2 2778 5.442 1.398 2.813 -0.9264 1.0942 -0.0266 15402TIP3 OH2 2779 9.634 0.631 0.003 -0.6321 0.3987 0.5031 15402TIP3 H1 2780 9.583 0.711 -0.002 0.4331 1.2399 2.2128 15402TIP3 H2 2781 9.722 0.659 0.027 1.5314 -0.7237 -4.7377 15403TIP3 OH2 2782 0.417 9.590 1.284 -0.3641 0.5661 0.0385 15403TIP3 H1 2783 0.464 9.602 1.367 1.2727 0.0327 -0.7844 15403TIP3 H2 2784 0.326 9.609 1.306 0.4474 3.6233 1.2338 15404TIP3 OH2 2785 3.289 8.101 9.868 0.3776 0.4948 0.3601 15404TIP3 H1 2786 3.367 8.046 9.857 0.1510 0.1996 0.2311 15404TIP3 H2 2787 3.231 8.075 9.797 0.6123 1.4871 -0.2265 15405TIP3 OH2 2788 11.898 0.665 4.346 -0.2860 0.2064 0.0420 15405TIP3 H1 2789 11.879 0.743 4.397 -2.1613 -0.0150 -0.2465 15405TIP3 H2 2790 11.881 0.691 4.255 0.5664 -0.1288 -0.2308 15406TIP3 OH2 2791 0.917 3.841 10.779 0.0159 0.0269 0.1406 15406TIP3 H1 2792 0.846 3.906 10.775 -1.1022 -1.1814 -0.9113 15406TIP3 H2 2793 0.977 3.866 10.708 -0.5350 -0.1876 -0.4167 15407TIP3 OH2 2794 4.293 10.594 12.489 -0.1818 -0.2504 0.4480 15407TIP3 H1 2795 4.247 10.633 12.414 -0.2153 0.4988 0.8563 15407TIP3 H2 2796 4.224 10.554 12.542 -0.0136 -2.3429 -0.7887 15408TIP3 OH2 2797 3.573 10.362 10.258 0.8076 0.3581 -0.0158 15408TIP3 H1 2798 3.614 10.299 10.318 3.0796 -0.1648 -1.9639 15408TIP3 H2 2799 3.589 10.447 10.298 0.7115 -0.0838 0.9952 15409TIP3 OH2 2800 2.341 2.037 0.404 0.3690 -0.3706 -0.0301 15409TIP3 H1 2801 2.312 1.966 0.462 0.0019 0.0783 0.3507 15409TIP3 H2 2802 2.393 2.094 0.460 -2.1827 1.5064 0.6211 15410TIP3 OH2 2803 6.091 3.475 4.633 -0.2294 -0.6568 0.0936 15410TIP3 H1 2804 6.033 3.407 4.598 -0.1866 -0.4476 -0.3916 15410TIP3 H2 2805 6.041 3.556 4.623 -0.4517 -0.6597 1.0620 15411TIP3 OH2 2806 7.239 10.395 3.629 -0.2204 -0.9459 -0.1629 15411TIP3 H1 2807 7.159 10.419 3.581 -0.2647 -0.0681 0.3337 15411TIP3 H2 2808 7.310 10.430 3.576 -0.3141 1.0753 0.9443 15412TIP3 OH2 2809 0.962 9.192 0.725 1.1096 0.1260 -0.0648 15412TIP3 H1 2810 0.867 9.199 0.715 1.0599 -0.7886 -0.3043 15412TIP3 H2 2811 0.981 9.242 0.805 0.2094 -1.0875 0.9523 15413TIP3 OH2 2812 0.785 7.904 2.988 0.6617 -0.2133 -0.0618 15413TIP3 H1 2813 0.747 7.966 2.926 -0.0732 -0.0260 0.5587 15413TIP3 H2 2814 0.747 7.928 3.072 4.0246 1.6112 1.1216 15414TIP3 OH2 2815 10.693 11.509 3.322 0.3389 0.5944 -0.3378 15414TIP3 H1 2816 10.646 11.429 3.299 1.6404 0.7256 -4.2369 15414TIP3 H2 2817 10.780 11.480 3.347 0.4389 0.7161 -0.5402 15415TIP3 OH2 2818 4.965 1.058 4.600 -0.0719 0.7743 0.1228 15415TIP3 H1 2819 4.976 1.023 4.689 -0.8535 1.4338 0.4883 15415TIP3 H2 2820 4.997 1.148 4.605 -2.8728 1.8617 0.5530 15416TIP3 OH2 2821 7.722 5.152 3.655 0.6142 -0.0397 0.1165 15416TIP3 H1 2822 7.817 5.151 3.646 0.6559 2.0484 -0.2773 15416TIP3 H2 2823 7.707 5.155 3.749 0.9395 -0.4956 0.1833 15417TIP3 OH2 2824 9.596 10.500 9.365 0.7462 -0.4080 -0.3470 15417TIP3 H1 2825 9.550 10.419 9.340 0.9157 -0.6572 0.1436 15417TIP3 H2 2826 9.625 10.537 9.282 0.6643 -0.8508 -0.5779 15418TIP3 OH2 2827 11.240 0.808 7.958 -0.1401 -0.1089 -0.3039 15418TIP3 H1 2828 11.279 0.720 7.962 -1.0609 -0.5954 -1.4860 15418TIP3 H2 2829 11.148 0.792 7.936 -0.5501 1.1237 0.4153 15419TIP3 OH2 2830 6.838 8.798 12.117 0.2354 0.6156 0.1542 15419TIP3 H1 2831 6.778 8.723 12.121 1.1386 -0.3494 -2.2250 15419TIP3 H2 2832 6.918 8.766 12.159 0.5262 0.3104 -0.6104 15420TIP3 OH2 2833 10.766 8.089 2.619 0.1375 0.0021 -0.4255 15420TIP3 H1 2834 10.847 8.095 2.670 -0.2891 0.4032 0.2104 15420TIP3 H2 2835 10.776 8.156 2.551 0.9918 -0.9766 -1.2957 15421TIP3 OH2 2836 4.936 5.680 1.762 0.0411 0.6977 0.1920 15421TIP3 H1 2837 4.995 5.645 1.829 -0.6488 1.3582 1.1749 15421TIP3 H2 2838 4.959 5.632 1.682 0.4934 -0.5337 1.0267 15422TIP3 OH2 2839 0.670 4.253 4.894 0.1888 -0.3582 -0.5577 15422TIP3 H1 2840 0.658 4.331 4.948 -1.1093 -1.0158 0.1414 15422TIP3 H2 2841 0.587 4.207 4.899 0.0365 -0.4873 -3.1224 15423TIP3 OH2 2842 11.849 7.831 4.114 -0.2720 0.0672 -0.2567 15423TIP3 H1 2843 11.928 7.813 4.166 1.4090 1.3703 -2.1978 15423TIP3 H2 2844 11.785 7.861 4.178 1.8037 1.9360 1.1169 15424TIP3 OH2 2845 1.923 11.481 3.207 0.2655 0.1760 0.4648 15424TIP3 H1 2846 1.988 11.443 3.148 -0.2929 2.1679 -1.5803 15424TIP3 H2 2847 1.973 11.543 3.260 0.1090 1.9625 -1.3417 15425TIP3 OH2 2848 3.795 9.390 10.350 -0.8696 0.4566 -0.2746 15425TIP3 H1 2849 3.807 9.464 10.410 -0.5151 1.3908 -1.4677 15425TIP3 H2 2850 3.703 9.365 10.362 -0.6808 0.3038 1.0052 15426TIP3 OH2 2851 0.821 6.570 12.024 0.1037 0.4359 0.1249 15426TIP3 H1 2852 0.786 6.602 12.107 -0.9482 1.2802 -0.6176 15426TIP3 H2 2853 0.876 6.642 11.992 -1.8359 1.3536 -1.2910 15427TIP3 OH2 2854 8.670 4.302 10.323 0.0359 -0.8990 0.2685 15427TIP3 H1 2855 8.759 4.268 10.313 0.1600 -0.4248 -0.3337 15427TIP3 H2 2856 8.616 4.225 10.336 0.4570 -1.2360 0.0512 15428TIP3 OH2 2857 10.911 11.567 10.399 -0.1984 -0.0801 -0.1013 15428TIP3 H1 2858 10.978 11.506 10.431 0.1097 1.4983 2.5717 15428TIP3 H2 2859 10.958 11.626 10.341 0.7784 0.9287 1.6474 15429TIP3 OH2 2860 6.463 5.895 8.762 0.1437 0.0941 -0.0366 15429TIP3 H1 2861 6.445 5.802 8.778 -1.6662 0.1602 -1.3901 15429TIP3 H2 2862 6.533 5.894 8.696 -0.7126 -0.3621 -0.9651 15430TIP3 OH2 2863 5.354 9.900 9.197 -0.6867 0.3319 0.2271 15430TIP3 H1 2864 5.299 9.854 9.134 -0.3628 0.8930 -0.4664 15430TIP3 H2 2865 5.303 9.976 9.223 -1.1967 -0.3540 1.3304 15431TIP3 OH2 2866 11.224 10.290 1.146 0.5158 1.0491 0.3298 15431TIP3 H1 2867 11.226 10.234 1.223 0.3472 2.4767 1.4229 15431TIP3 H2 2868 11.251 10.376 1.178 -1.2850 2.1097 -0.8065 15432TIP3 OH2 2869 0.476 10.791 11.425 0.0745 0.1156 0.3956 15432TIP3 H1 2870 0.525 10.870 11.405 -0.6503 0.5139 0.1677 15432TIP3 H2 2871 0.411 10.818 11.491 -0.7780 -0.0596 -0.3499 15433TIP3 OH2 2872 10.472 1.131 12.305 -0.8209 -0.1972 -0.0043 15433TIP3 H1 2873 10.506 1.212 12.268 0.3142 0.1857 1.7655 15433TIP3 H2 2874 10.461 1.150 12.398 -4.4445 -0.8102 -0.1696 15434TIP3 OH2 2875 10.650 3.091 10.093 -0.0182 -0.7502 -0.0410 15434TIP3 H1 2876 10.639 3.178 10.056 -1.1263 -1.1668 -0.7568 15434TIP3 H2 2877 10.727 3.098 10.149 1.8836 -0.1590 -2.5670 15435TIP3 OH2 2878 10.744 7.175 3.236 -0.2340 0.2869 -0.9152 15435TIP3 H1 2879 10.712 7.186 3.147 1.4709 -1.0456 -1.7804 15435TIP3 H2 2880 10.667 7.154 3.288 -1.0488 -0.6143 -2.4343 15436TIP3 OH2 2881 4.298 6.695 9.529 -0.1195 -0.7222 -0.2200 15436TIP3 H1 2882 4.242 6.767 9.558 -2.0837 -2.0466 -0.5496 15436TIP3 H2 2883 4.366 6.689 9.596 -2.5991 -1.5389 2.4654 15437TIP3 OH2 2884 4.511 6.287 4.037 0.1942 0.1686 -0.0828 15437TIP3 H1 2885 4.496 6.370 4.082 -1.5795 -0.4866 0.6473 15437TIP3 H2 2886 4.539 6.312 3.949 -0.2633 1.5499 0.1400 15438TIP3 OH2 2887 4.919 10.487 10.213 -0.1495 -0.3649 -0.0835 15438TIP3 H1 2888 4.985 10.517 10.275 -0.1551 -0.1445 -0.1839 15438TIP3 H2 2889 4.838 10.529 10.241 0.2627 1.6178 -1.5760 15439TIP3 OH2 2890 7.809 7.566 11.000 -0.5587 0.3881 -0.6792 15439TIP3 H1 2891 7.824 7.622 11.075 2.0954 -0.0825 -0.7582 15439TIP3 H2 2892 7.896 7.553 10.962 -0.8056 -4.3377 -0.2317 15440TIP3 OH2 2893 8.799 2.392 0.067 -0.1789 0.2540 -0.1111 15440TIP3 H1 2894 8.739 2.320 0.047 2.0961 -1.1263 -2.6570 15440TIP3 H2 2895 8.760 2.469 0.027 -0.6467 -0.4553 -1.0364 15441TIP3 OH2 2896 10.518 6.151 0.299 -0.2429 -0.2850 0.2257 15441TIP3 H1 2897 10.612 6.157 0.314 -0.3786 -1.3015 1.7344 15441TIP3 H2 2898 10.480 6.144 0.387 -1.8367 1.2201 -0.2741 15442TIP3 OH2 2899 3.023 6.010 2.051 0.2334 -0.3565 -0.3866 15442TIP3 H1 2900 2.951 6.056 2.095 0.8096 1.2234 -0.9927 15442TIP3 H2 2901 3.100 6.030 2.104 0.6135 0.0223 -1.0548 15443TIP3 OH2 2902 8.322 5.489 3.472 0.3898 -0.9828 -0.2558 15443TIP3 H1 2903 8.364 5.522 3.552 0.3578 -1.1585 -0.1673 15443TIP3 H2 2904 8.377 5.416 3.445 0.8730 -0.4141 -0.8485 15444TIP3 OH2 2905 5.050 10.663 8.534 -0.5760 -0.3824 0.5726 15444TIP3 H1 2906 4.975 10.696 8.484 0.3935 -1.7236 -1.9679 15444TIP3 H2 2907 5.073 10.581 8.491 2.0658 -0.2523 1.5532 15445TIP3 OH2 2908 9.917 5.961 0.197 0.1349 -0.1094 0.5015 15445TIP3 H1 2909 9.985 6.028 0.195 -0.6047 0.6986 1.4575 15445TIP3 H2 2910 9.873 5.968 0.113 -1.0966 1.8730 1.2545 15446TIP3 OH2 2911 1.642 5.437 11.329 0.0314 -1.0937 0.3258 15446TIP3 H1 2912 1.622 5.404 11.241 0.6768 0.2124 -0.3334 15446TIP3 H2 2913 1.727 5.399 11.350 -0.2921 -1.7123 0.5704 15447TIP3 OH2 2914 11.359 5.887 0.124 -0.0300 0.0826 0.7460 15447TIP3 H1 2915 11.389 5.967 0.168 0.9118 0.8973 -1.2513 15447TIP3 H2 2916 11.390 5.897 0.034 -1.5028 -1.7071 -0.0015 15448TIP3 OH2 2917 9.577 2.974 1.668 0.0986 0.0929 -0.4684 15448TIP3 H1 2918 9.525 2.946 1.743 1.7416 -1.6762 0.0805 15448TIP3 H2 2919 9.533 3.053 1.637 -1.6276 -0.1047 1.2708 15449TIP3 OH2 2920 3.351 10.241 12.271 0.2639 0.2122 0.2728 15449TIP3 H1 2921 3.282 10.257 12.208 -0.5429 0.4924 1.1970 15449TIP3 H2 2922 3.332 10.153 12.305 0.3682 0.2752 0.5006 15450TIP3 OH2 2923 11.222 2.468 0.518 -0.1824 0.0610 -0.1969 15450TIP3 H1 2924 11.261 2.529 0.581 -2.4319 0.5612 0.8555 15450TIP3 H2 2925 11.179 2.524 0.454 -0.7252 -0.4038 -0.2551 15451TIP3 OH2 2926 2.507 11.144 0.310 0.4736 0.4340 0.0677 15451TIP3 H1 2927 2.422 11.102 0.297 1.1462 -1.1219 0.5036 15451TIP3 H2 2928 2.485 11.236 0.326 -0.9494 0.6461 -2.5177 15452TIP3 OH2 2929 11.375 3.161 3.982 0.4230 -0.0648 -0.2003 15452TIP3 H1 2930 11.280 3.163 3.972 0.3401 -1.3748 0.1457 15452TIP3 H2 2931 11.390 3.129 4.071 1.1612 -2.1502 -1.0003 15453TIP3 OH2 2932 2.943 7.256 1.000 0.1506 -1.0408 0.2666 15453TIP3 H1 2933 2.920 7.297 1.083 -0.9894 0.3299 -0.6633 15453TIP3 H2 2934 2.862 7.260 0.948 1.3711 0.1755 -1.6849 15454TIP3 OH2 2935 4.020 6.206 12.347 -0.2947 -1.0643 0.5530 15454TIP3 H1 2936 4.001 6.236 12.258 -0.4366 0.6247 1.1019 15454TIP3 H2 2937 4.115 6.206 12.353 -0.2883 -0.9725 0.4579 15455TIP3 OH2 2938 3.559 4.248 12.213 0.3518 -0.4808 0.0412 15455TIP3 H1 2939 3.547 4.285 12.301 -0.1400 1.2290 -0.6949 15455TIP3 H2 2940 3.630 4.184 12.223 -0.3479 -1.0244 1.8518 15456TIP3 OH2 2941 10.497 9.514 1.096 0.2399 -0.0754 0.0589 15456TIP3 H1 2942 10.524 9.424 1.076 -1.1532 -0.7337 1.0206 15456TIP3 H2 2943 10.407 9.520 1.064 -0.4114 0.2911 1.8453 15457TIP3 OH2 2944 4.001 1.623 0.397 0.3779 -0.3665 0.2864 15457TIP3 H1 2945 4.001 1.627 0.301 0.7314 1.8942 0.3122 15457TIP3 H2 2946 4.091 1.645 0.421 0.0547 0.0654 1.1382 15458TIP3 OH2 2947 8.052 10.225 2.826 -0.3031 0.2114 -0.5335 15458TIP3 H1 2948 8.066 10.132 2.806 0.5199 0.7564 -2.8531 15458TIP3 H2 2949 8.114 10.244 2.896 -0.6050 -1.0071 0.0962 15459TIP3 OH2 2950 2.593 4.723 0.480 -0.0797 0.1346 -0.0742 15459TIP3 H1 2951 2.680 4.690 0.503 -0.2788 0.0393 0.5752 15459TIP3 H2 2952 2.553 4.652 0.430 0.7260 0.7323 -1.6308 15460TIP3 OH2 2953 11.066 7.835 4.869 0.1541 0.2121 0.3167 15460TIP3 H1 2954 11.125 7.867 4.937 0.4930 0.3642 -0.0477 15460TIP3 H2 2955 11.110 7.856 4.787 -0.6524 0.7976 0.0277 15461TIP3 OH2 2956 5.291 3.764 1.883 0.2471 -0.6813 -0.1301 15461TIP3 H1 2957 5.232 3.800 1.817 1.0909 -0.7898 -0.9668 15461TIP3 H2 2958 5.295 3.832 1.951 0.6918 0.1932 -1.0045 15462TIP3 OH2 2959 2.186 2.191 10.995 1.0029 -0.2450 0.9193 15462TIP3 H1 2960 2.206 2.168 10.905 -0.1291 0.8786 0.3553 15462TIP3 H2 2961 2.111 2.250 10.989 0.8659 -0.1982 2.5983 15463TIP3 OH2 2962 3.305 11.028 1.432 -0.4645 0.5669 0.7661 15463TIP3 H1 2963 3.356 11.072 1.364 0.6491 1.2322 1.9896 15463TIP3 H2 2964 3.280 10.944 1.393 1.0278 0.5023 -0.1079 15464TIP3 OH2 2965 7.488 3.521 10.696 -0.1133 -0.2584 0.5079 15464TIP3 H1 2966 7.427 3.573 10.748 1.5339 1.6982 0.5792 15464TIP3 H2 2967 7.467 3.430 10.718 -2.2339 0.3783 1.3526 15465TIP3 OH2 2968 6.366 1.271 2.149 -0.6273 0.4993 -0.4732 15465TIP3 H1 2969 6.351 1.187 2.192 -1.3290 0.9472 0.1860 15465TIP3 H2 2970 6.460 1.288 2.161 -0.9977 1.2121 2.0772 15466TIP3 OH2 2971 3.443 9.311 10.681 0.0904 0.1959 -0.1709 15466TIP3 H1 2972 3.354 9.343 10.671 0.3595 1.4290 1.0958 15466TIP3 H2 2973 3.433 9.222 10.714 -0.6605 0.1903 -0.3902 15467TIP3 OH2 2974 9.952 3.222 1.670 -0.1129 -0.0661 0.2342 15467TIP3 H1 2975 9.932 3.290 1.606 -0.7610 0.2715 0.7853 15467TIP3 H2 2976 10.023 3.171 1.630 1.0183 1.4723 0.2029 15468TIP3 OH2 2977 4.709 1.636 2.684 -0.0507 -0.4003 -0.3248 15468TIP3 H1 2978 4.766 1.650 2.759 -1.7310 -0.1745 0.9613 15468TIP3 H2 2979 4.744 1.694 2.616 -0.1894 1.5845 1.2283 15469TIP3 OH2 2980 2.096 7.994 10.387 -0.4009 0.3132 -0.6033 15469TIP3 H1 2981 2.091 7.988 10.483 -0.9160 0.2133 -0.6315 15469TIP3 H2 2982 2.005 7.989 10.358 -0.1615 -1.0066 -1.1878 15470TIP3 OH2 2983 5.845 4.951 0.169 -0.0708 0.0296 0.0938 15470TIP3 H1 2984 5.820 4.866 0.131 -0.8967 0.7449 -1.0325 15470TIP3 H2 2985 5.902 4.991 0.103 -0.6470 0.8414 0.0707 15471TIP3 OH2 2986 7.958 2.421 12.677 -0.0773 -1.0333 -0.0064 15471TIP3 H1 2987 8.025 2.357 12.701 -0.2305 -1.5099 -0.8367 15471TIP3 H2 2988 7.982 2.500 12.727 0.4472 -1.5410 0.5653 15472TIP3 OH2 2989 5.997 5.028 9.160 0.2765 0.1543 0.0188 15472TIP3 H1 2990 6.085 5.055 9.183 0.1255 0.5322 0.1604 15472TIP3 H2 2991 5.973 5.083 9.086 -0.5792 1.4569 1.2174 15473TIP3 OH2 2992 6.584 8.530 0.052 -0.3247 0.2978 -0.4359 15473TIP3 H1 2993 6.663 8.566 0.093 -1.2998 1.1620 0.7445 15473TIP3 H2 2994 6.595 8.435 0.059 -0.1621 0.4097 1.3151 15474TIP3 OH2 2995 1.372 0.854 2.924 0.0471 0.4286 -0.6985 15474TIP3 H1 2996 1.348 0.943 2.947 2.8200 0.8994 0.8436 15474TIP3 H2 2997 1.427 0.863 2.847 -1.7495 -0.2781 -2.1332 15475TIP3 OH2 2998 1.215 4.538 4.492 0.2369 -0.0392 -0.4794 15475TIP3 H1 2999 1.248 4.489 4.417 1.8684 -0.3995 0.4008 15475TIP3 H2 3000 1.163 4.475 4.541 -0.9318 0.2312 -1.3508 15476TIP3 OH2 3001 3.245 3.800 2.924 -0.4072 0.4439 0.0042 15476TIP3 H1 3002 3.188 3.817 2.849 -0.0348 1.6233 -0.0413 15476TIP3 H2 3003 3.185 3.777 2.995 -0.8574 0.4905 -0.3546 15477TIP3 OH2 3004 2.908 1.716 8.070 -0.2100 -0.6786 -0.3457 15477TIP3 H1 3005 2.908 1.739 7.977 0.6006 0.6800 -0.0304 15477TIP3 H2 3006 2.828 1.756 8.104 1.3648 2.2292 0.2730 15478TIP3 OH2 3007 9.205 3.872 1.695 0.0244 0.4805 0.1848 15478TIP3 H1 3008 9.272 3.834 1.638 -0.2281 1.0609 -0.5205 15478TIP3 H2 3009 9.124 3.827 1.672 -0.3243 1.5496 -0.8234 15479TIP3 OH2 3010 1.664 4.895 1.601 -0.7162 -0.1123 -0.1534 15479TIP3 H1 3011 1.629 4.884 1.513 -0.5944 -1.0900 -0.0913 15479TIP3 H2 3012 1.669 4.807 1.637 0.4574 0.1298 0.3619 15480TIP3 OH2 3013 6.345 11.336 -0.002 -0.0609 0.4750 0.1476 15480TIP3 H1 3014 6.403 11.310 0.069 0.6134 -0.5014 -0.7423 15480TIP3 H2 3015 6.257 11.327 0.035 0.3028 1.9753 1.5108 15481TIP3 OH2 3016 5.514 9.217 9.630 0.0896 0.4050 -0.1238 15481TIP3 H1 3017 5.480 9.140 9.583 -0.8232 0.3329 0.6171 15481TIP3 H2 3018 5.541 9.277 9.561 -0.8230 0.1211 -0.7564 15482TIP3 OH2 3019 7.971 2.639 4.737 0.7851 0.3940 0.1623 15482TIP3 H1 3020 8.040 2.586 4.697 0.4716 -0.2677 0.4733 15482TIP3 H2 3021 7.921 2.577 4.791 -0.0596 0.8546 -0.0642 15483TIP3 OH2 3022 4.290 3.664 8.920 -0.3282 -0.2988 0.0856 15483TIP3 H1 3023 4.359 3.638 8.982 -0.0198 -1.3115 -0.6644 15483TIP3 H2 3024 4.260 3.749 8.952 0.7585 -0.1879 0.8469 15484TIP3 OH2 3025 1.963 0.308 4.930 0.1923 -0.1906 -0.0633 15484TIP3 H1 3026 2.052 0.279 4.950 0.6017 0.9774 -0.1415 15484TIP3 H2 3027 1.910 0.228 4.935 1.4764 -1.1945 -1.5390 15485TIP3 OH2 3028 0.293 5.211 3.511 0.4773 0.9501 0.1128 15485TIP3 H1 3029 0.347 5.194 3.434 1.0924 3.8205 -0.1978 15485TIP3 H2 3030 0.225 5.271 3.480 0.1325 1.3687 1.5940 15486TIP3 OH2 3031 6.926 6.743 10.097 0.2447 -0.5774 0.3120 15486TIP3 H1 3032 6.832 6.732 10.109 0.2742 -0.0784 1.0941 15486TIP3 H2 3033 6.942 6.836 10.113 0.8114 -0.5680 -0.2472 15487TIP3 OH2 3034 11.229 6.761 9.353 -0.6735 0.5890 -0.3594 15487TIP3 H1 3035 11.287 6.694 9.318 -0.6572 0.8470 -0.8337 15487TIP3 H2 3036 11.215 6.735 9.444 -0.5759 0.0058 -0.5036 15488TIP3 OH2 3037 0.588 10.882 10.028 0.0810 -0.1715 -0.2030 15488TIP3 H1 3038 0.680 10.909 10.034 0.0974 -0.1677 -0.4434 15488TIP3 H2 3039 0.567 10.891 9.935 -1.0947 2.8985 0.2432 15489TIP3 OH2 3040 7.491 2.703 7.944 -0.0157 0.4209 0.2994 15489TIP3 H1 3041 7.400 2.675 7.933 0.1927 0.3789 -1.4755 15489TIP3 H2 3042 7.528 2.639 8.005 -0.8673 -0.2140 0.1706 15490TIP3 OH2 3043 0.321 1.028 11.684 0.1153 0.1027 -0.2565 15490TIP3 H1 3044 0.264 1.058 11.613 -1.5483 -2.2851 -0.0476 15490TIP3 H2 3045 0.351 0.941 11.656 -0.0868 -0.6410 1.6547 15491TIP3 OH2 3046 3.006 4.769 1.552 0.1436 -0.0861 -0.0762 15491TIP3 H1 3047 2.956 4.827 1.610 -2.3432 -0.5425 -1.6412 15491TIP3 H2 3048 3.016 4.818 1.471 1.1570 -0.5231 -0.2346 15492TIP3 OH2 3049 1.442 10.044 4.069 -0.0731 0.2426 0.1442 15492TIP3 H1 3050 1.413 9.968 4.018 -0.4041 0.2268 0.3549 15492TIP3 H2 3051 1.374 10.055 4.136 -1.3542 2.2019 -1.3483 15493TIP3 OH2 3052 8.679 10.823 3.756 0.0806 0.2647 0.3315 15493TIP3 H1 3053 8.692 10.864 3.841 -0.7966 -2.1046 1.7007 15493TIP3 H2 3054 8.717 10.736 3.765 -4.0421 -1.8087 0.0058 15494TIP3 OH2 3055 0.944 2.388 9.670 -0.5375 0.3561 0.3754 15494TIP3 H1 3056 0.929 2.296 9.693 1.1504 0.1668 0.8343 15494TIP3 H2 3057 0.907 2.397 9.582 -1.6511 -0.4815 0.7288 15495TIP3 OH2 3058 10.481 11.126 4.460 -0.4064 0.0909 -0.1481 15495TIP3 H1 3059 10.396 11.137 4.418 -0.2967 -1.2111 -0.7256 15495TIP3 H2 3060 10.476 11.041 4.504 0.0837 0.6613 1.0677 15496TIP3 OH2 3061 1.083 6.912 9.134 -0.0846 0.4060 0.6002 15496TIP3 H1 3062 1.058 6.895 9.225 -0.0359 0.3867 0.6096 15496TIP3 H2 3063 1.060 7.004 9.120 -0.1090 0.4041 0.6266 15497TIP3 OH2 3064 1.469 7.713 2.881 -0.2913 -0.3236 0.1009 15497TIP3 H1 3065 1.541 7.776 2.876 1.3662 -2.1744 -0.3309 15497TIP3 H2 3066 1.404 7.747 2.820 1.7007 -0.3605 -2.1846 15498TIP3 OH2 3067 9.464 11.714 2.752 0.0402 0.2603 0.3199 15498TIP3 H1 3068 9.424 11.627 2.754 0.0967 0.2543 1.1879 15498TIP3 H2 3069 9.467 11.736 2.658 -1.6749 0.1208 0.2035 15499TIP3 OH2 3070 7.686 10.705 11.068 0.3218 -0.0328 0.0188 15499TIP3 H1 3071 7.703 10.767 10.997 -1.2305 1.0400 0.5549 15499TIP3 H2 3072 7.675 10.759 11.146 -1.2959 -0.9365 0.4611 15500TIP3 OH2 3073 10.359 4.276 9.459 0.6496 0.5505 0.2060 15500TIP3 H1 3074 10.351 4.344 9.393 0.8526 0.7210 0.3536 15500TIP3 H2 3075 10.366 4.324 9.542 2.8822 0.4510 0.1412 15501TIP3 OH2 3076 9.978 4.510 12.087 -0.1488 0.1880 -0.3960 15501TIP3 H1 3077 9.899 4.503 12.141 -0.5090 -0.1502 -0.9530 15501TIP3 H2 3078 10.023 4.426 12.100 0.1115 0.3689 -0.1022 15502TIP3 OH2 3079 10.551 6.103 1.978 0.6488 0.5923 -0.1361 15502TIP3 H1 3080 10.599 6.070 2.054 1.3480 -2.4028 -1.7212 15502TIP3 H2 3081 10.616 6.151 1.927 1.0543 -0.3149 -0.4864 15503TIP3 OH2 3082 7.342 9.846 4.349 0.0758 0.1346 0.5159 15503TIP3 H1 3083 7.402 9.776 4.323 -1.5620 -1.6789 1.3818 15503TIP3 H2 3084 7.319 9.827 4.439 -1.9422 0.6371 0.1747 15504TIP3 OH2 3085 9.592 11.717 10.563 0.1798 -0.0509 0.3483 15504TIP3 H1 3086 9.539 11.681 10.492 1.8900 1.9335 -2.1452 15504TIP3 H2 3087 9.679 11.680 10.548 0.6470 0.6604 1.2158 15505TIP3 OH2 3088 9.098 6.295 1.857 0.2213 0.1399 0.1204 15505TIP3 H1 3089 9.008 6.325 1.865 0.4296 0.6626 0.5604 15505TIP3 H2 3090 9.093 6.201 1.871 -0.1650 0.2633 0.8405 15506TIP3 OH2 3091 2.278 2.818 1.150 0.1435 -0.2638 -0.5365 15506TIP3 H1 3092 2.273 2.723 1.152 0.4699 -0.3593 -2.4302 15506TIP3 H2 3093 2.205 2.848 1.204 0.5816 -1.5663 0.8324 15507TIP3 OH2 3094 11.672 1.040 12.207 0.6519 -0.3308 -0.1060 15507TIP3 H1 3095 11.741 1.093 12.169 2.3716 -0.7694 2.1774 15507TIP3 H2 3096 11.663 0.965 12.149 2.7937 -0.7373 0.0389 15508TIP3 OH2 3097 8.409 10.788 12.422 -0.4794 0.3715 0.2839 15508TIP3 H1 3098 8.343 10.773 12.355 -0.6465 1.4284 0.1982 15508TIP3 H2 3099 8.388 10.873 12.459 1.9063 1.6563 -1.0632 15509TIP3 OH2 3100 2.275 6.373 0.873 0.8350 0.1099 0.4274 15509TIP3 H1 3101 2.232 6.451 0.838 -0.0059 -0.2826 0.5675 15509TIP3 H2 3102 2.258 6.306 0.807 1.3528 -0.0195 0.4230 15510TIP3 OH2 3103 5.483 3.289 11.995 0.1406 0.0132 0.1306 15510TIP3 H1 3104 5.478 3.384 11.987 0.5562 0.0023 -0.2787 15510TIP3 H2 3105 5.558 3.274 12.052 -0.0272 -0.0672 0.3338 15511TIP3 OH2 3106 11.853 9.853 8.452 -0.2004 -0.5115 0.3068 15511TIP3 H1 3107 11.933 9.846 8.503 0.3763 -1.5061 -0.6807 15511TIP3 H2 3108 11.852 9.943 8.419 0.7404 -0.6113 -0.0185 15512TIP3 OH2 3109 8.248 0.183 1.415 -0.5306 0.1181 -0.3922 15512TIP3 H1 3110 8.186 0.146 1.477 -2.6667 1.0470 -1.8739 15512TIP3 H2 3111 8.268 0.111 1.355 -0.2726 -0.1445 0.0057 15513TIP3 OH2 3112 10.440 7.636 10.272 -0.3387 -0.0990 -0.5136 15513TIP3 H1 3113 10.475 7.674 10.353 -1.6043 2.9084 -1.2166 15513TIP3 H2 3114 10.514 7.635 10.212 0.4229 -1.6178 0.4052 15514TIP3 OH2 3115 3.284 0.376 9.453 -0.2836 -0.2942 0.1910 15514TIP3 H1 3116 3.237 0.318 9.513 -2.1162 1.8108 0.9049 15514TIP3 H2 3117 3.236 0.459 9.456 2.9119 1.7393 0.2288 15515TIP3 OH2 3118 0.135 6.823 12.224 -0.3343 0.1796 0.5609 15515TIP3 H1 3119 0.178 6.867 12.297 -1.2117 1.8102 0.1301 15515TIP3 H2 3120 0.042 6.834 12.240 -0.5522 0.2865 -0.6420 15516TIP3 OH2 3121 3.987 3.965 1.576 0.7076 -0.1379 -0.0975 15516TIP3 H1 3122 3.957 3.908 1.505 0.6864 -0.5946 0.2769 15516TIP3 H2 3123 4.032 3.906 1.636 0.5856 0.2270 0.3513 15517TIP3 OH2 3124 1.713 4.633 8.833 0.2857 -0.1880 -0.4195 15517TIP3 H1 3125 1.689 4.641 8.740 -1.4810 -2.2964 -0.2293 15517TIP3 H2 3126 1.646 4.684 8.879 -0.5268 -1.4281 -0.1881 15518TIP3 OH2 3127 7.333 8.262 3.129 -0.0103 0.7052 -0.5867 15518TIP3 H1 3128 7.424 8.275 3.154 0.4821 -1.7305 -0.8779 15518TIP3 H2 3129 7.288 8.238 3.210 -0.3681 1.6136 -0.4969 15519TIP3 OH2 3130 10.928 3.372 8.693 0.2004 0.0867 -0.0504 15519TIP3 H1 3131 10.957 3.454 8.654 0.6407 0.0297 0.1520 15519TIP3 H2 3132 11.009 3.323 8.711 -0.0947 -0.8360 -1.1066 15520TIP3 OH2 3133 0.123 0.775 11.736 -0.0726 -0.2873 0.0764 15520TIP3 H1 3134 0.204 0.752 11.782 -0.0600 0.4090 0.4125 15520TIP3 H2 3135 0.056 0.720 11.777 0.3175 -1.3071 -0.6077 15521TIP3 OH2 3136 1.481 8.788 11.048 0.2383 -0.4324 -0.2985 15521TIP3 H1 3137 1.462 8.694 11.044 -0.9677 -0.1648 -2.9483 15521TIP3 H2 3138 1.445 8.815 11.132 -1.9143 -1.9024 -0.6445 15522TIP3 OH2 3139 2.844 0.677 12.056 0.3980 0.0620 0.0560 15522TIP3 H1 3140 2.759 0.720 12.044 0.7705 0.3729 -1.7418 15522TIP3 H2 3141 2.897 0.709 11.983 2.2360 0.2485 1.4001 15523TIP3 OH2 3142 4.904 2.103 3.223 0.4584 0.1849 0.3937 15523TIP3 H1 3143 4.862 2.066 3.301 0.2714 -1.2301 -0.3294 15523TIP3 H2 3144 4.830 2.122 3.164 0.6146 0.9573 0.4500 15524TIP3 OH2 3145 0.150 1.526 0.345 0.3480 -0.6600 0.2119 15524TIP3 H1 3146 0.230 1.519 0.292 -1.1012 1.7247 -2.6063 15524TIP3 H2 3147 0.171 1.592 0.411 1.1747 -1.2477 0.5575 15525TIP3 OH2 3148 4.306 6.130 9.666 0.1567 -0.0427 0.4498 15525TIP3 H1 3149 4.368 6.200 9.649 -1.9007 2.0062 0.8938 15525TIP3 H2 3150 4.286 6.094 9.579 0.4405 0.6393 0.0970 15526TIP3 OH2 3151 6.475 6.825 12.241 0.1369 -0.5022 -0.5668 15526TIP3 H1 3152 6.544 6.888 12.220 -0.9864 1.1056 0.3714 15526TIP3 H2 3153 6.478 6.761 12.170 1.7681 0.2114 -1.1801 15527TIP3 OH2 3154 7.134 10.664 11.581 -0.4291 0.2643 0.0984 15527TIP3 H1 3155 7.195 10.736 11.599 -0.8621 0.8077 -0.5394 15527TIP3 H2 3156 7.068 10.671 11.651 -1.4051 1.5699 -0.8946 15528TIP3 OH2 3157 5.532 -0.019 4.024 -0.2863 0.3354 0.2584 15528TIP3 H1 3158 5.535 0.070 4.060 -0.0126 0.8744 -1.0301 15528TIP3 H2 3159 5.456 -0.018 3.965 -2.1389 -1.2081 2.4543 15529TIP3 OH2 3160 0.699 1.808 2.093 -0.1782 0.4751 -0.5682 15529TIP3 H1 3161 0.697 1.731 2.037 -0.8380 0.6470 -0.7933 15529TIP3 H2 3162 0.697 1.882 2.033 -1.2307 0.6598 -0.3208 15530TIP3 OH2 3163 6.754 4.686 8.791 0.4756 -0.4762 0.6780 15530TIP3 H1 3164 6.695 4.681 8.716 -2.4601 -1.3550 2.8803 15530TIP3 H2 3165 6.839 4.658 8.756 -0.4434 0.2656 -2.5169 15531TIP3 OH2 3166 0.287 7.740 8.123 0.2929 0.1220 0.5613 15531TIP3 H1 3167 0.370 7.753 8.168 1.9913 1.1941 -2.5438 15531TIP3 H2 3168 0.234 7.816 8.147 0.9332 0.4020 1.1085 15532TIP3 OH2 3169 2.797 5.801 1.342 -0.3226 -0.0782 -0.4107 15532TIP3 H1 3170 2.829 5.778 1.255 2.7789 3.0156 -0.3198 15532TIP3 H2 3171 2.791 5.897 1.341 -0.4527 0.0525 2.7038 15533TIP3 OH2 3172 6.303 0.955 2.612 -0.5138 0.0013 -0.0824 15533TIP3 H1 3173 6.248 0.956 2.534 -1.1521 1.3819 0.3528 15533TIP3 H2 3174 6.369 1.023 2.597 -0.1902 -0.2259 0.2694 15534TIP3 OH2 3175 10.460 3.473 8.058 -0.1624 0.0413 0.1786 15534TIP3 H1 3176 10.391 3.461 7.992 0.5507 3.2810 -1.4040 15534TIP3 H2 3177 10.467 3.388 8.102 -2.4260 -1.5589 -2.2330 15535TIP3 OH2 3178 11.298 6.349 12.871 0.5323 -0.1631 -0.4717 15535TIP3 H1 3179 11.232 6.317 12.932 1.9585 1.9744 2.4826 15535TIP3 H2 3180 11.343 6.270 12.840 1.5988 -1.4226 3.6307 15536TIP3 OH2 3181 11.277 7.627 12.154 -1.0427 -0.0236 0.2442 15536TIP3 H1 3182 11.227 7.552 12.123 0.4753 -0.7731 -0.5500 15536TIP3 H2 3183 11.243 7.645 12.241 -1.5524 -1.5516 0.3887 15537TIP3 OH2 3184 4.248 1.503 9.806 -0.1413 0.2452 0.0889 15537TIP3 H1 3185 4.317 1.453 9.762 -0.3325 0.8782 -0.9734 15537TIP3 H2 3186 4.223 1.449 9.881 0.5559 -0.6288 -0.2905 15538TIP3 OH2 3187 3.215 11.696 1.488 0.1760 0.0055 0.3306 15538TIP3 H1 3188 3.265 11.770 1.453 -1.2290 0.2179 -1.3346 15538TIP3 H2 3189 3.280 11.643 1.534 1.4644 1.5443 0.3628 15539TIP3 OH2 3190 0.900 7.435 0.554 0.1466 0.0382 -0.0833 15539TIP3 H1 3191 0.976 7.488 0.578 -0.3424 1.1216 -0.8723 15539TIP3 H2 3192 0.824 7.487 0.582 -0.3349 -0.4359 -0.4940 15540TIP3 OH2 3193 8.705 3.160 3.174 0.0287 -1.0292 0.2540 15540TIP3 H1 3194 8.721 3.209 3.093 0.3519 -1.2066 0.2125 15540TIP3 H2 3195 8.611 3.139 3.171 0.3623 -2.4776 -0.8797 15541TIP3 OH2 3196 10.583 8.511 12.060 -0.0997 -0.1729 0.2338 15541TIP3 H1 3197 10.673 8.483 12.047 -0.3918 -2.5026 2.5138 15541TIP3 H2 3198 10.589 8.605 12.075 1.8417 -0.1740 -0.2561 15542TIP3 OH2 3199 11.815 2.681 10.177 0.2105 0.0521 -0.2925 15542TIP3 H1 3200 11.889 2.628 10.147 0.2461 0.6398 -1.2687 15542TIP3 H2 3201 11.853 2.765 10.201 0.1158 -0.2543 1.0238 15543TIP3 OH2 3202 4.569 11.776 2.269 0.1787 0.5348 0.1473 15543TIP3 H1 3203 4.599 11.700 2.219 -1.9131 -1.3040 1.4919 15543TIP3 H2 3204 4.649 11.810 2.311 0.9779 -1.8659 0.6984 15544TIP3 OH2 3205 6.917 10.280 3.759 0.3745 -0.4630 0.2164 15544TIP3 H1 3206 6.827 10.311 3.749 0.7903 0.6320 -0.3178 15544TIP3 H2 3207 6.953 10.282 3.670 0.8763 -1.0740 0.3961 15545TIP3 OH2 3208 3.121 8.283 0.427 -0.0291 -0.0146 0.2927 15545TIP3 H1 3209 3.082 8.198 0.449 -0.0268 -0.6877 -2.0126 15545TIP3 H2 3210 3.047 8.340 0.411 -0.0830 -0.3880 -0.8846 15546TIP3 OH2 3211 9.512 0.827 11.083 -0.2227 -0.4523 -0.3001 15546TIP3 H1 3212 9.601 0.841 11.115 -0.3078 -1.7203 0.5638 15546TIP3 H2 3213 9.455 0.866 11.149 -0.3258 0.7511 -1.0662 15547TIP3 OH2 3214 9.664 2.686 4.246 -0.0628 -0.3226 0.0102 15547TIP3 H1 3215 9.755 2.675 4.273 -0.0801 1.4968 0.9450 15547TIP3 H2 3216 9.666 2.677 4.150 1.5103 1.8649 -0.2248 15548TIP3 OH2 3217 0.172 7.737 1.774 0.2641 0.6594 -0.3111 15548TIP3 H1 3218 0.169 7.669 1.705 0.1347 2.1284 -1.8224 15548TIP3 H2 3219 0.086 7.731 1.816 0.6961 -0.9197 0.4509 15549TIP3 OH2 3220 0.978 1.040 0.376 -0.0036 -0.0540 -0.0365 15549TIP3 H1 3221 0.883 1.051 0.369 0.1303 0.8963 -0.5535 15549TIP3 H2 3222 0.992 0.946 0.361 -0.8017 -0.0866 -0.6649 15550TIP3 OH2 3223 10.413 11.852 3.013 -0.4823 0.0995 -0.1775 15550TIP3 H1 3224 10.486 11.910 2.988 0.8866 -1.7065 -0.5805 15550TIP3 H2 3225 10.391 11.879 3.102 -0.5632 1.8699 -0.6977 15551TIP3 OH2 3226 9.410 11.402 2.747 0.0425 -0.0534 -0.3433 15551TIP3 H1 3227 9.338 11.362 2.699 -0.6846 -1.7298 1.9581 15551TIP3 H2 3228 9.456 11.329 2.788 1.3811 1.1766 0.4540 15552TIP3 OH2 3229 4.440 5.740 2.473 -0.2309 0.2813 -0.5835 15552TIP3 H1 3230 4.513 5.696 2.516 1.3170 1.5874 -1.7385 15552TIP3 H2 3231 4.364 5.684 2.490 0.6493 -0.2238 2.1691 15553TIP3 OH2 3232 11.395 10.007 12.394 0.4283 -0.0463 0.0655 15553TIP3 H1 3233 11.341 9.989 12.317 1.8720 1.3245 -1.3516 15553TIP3 H2 3234 11.332 10.011 12.466 -1.3287 1.1149 -1.4273 15554TIP3 OH2 3235 9.291 7.684 12.768 0.2246 0.0554 0.0387 15554TIP3 H1 3236 9.257 7.679 12.678 -0.4496 -0.6339 0.3174 15554TIP3 H2 3237 9.384 7.663 12.759 0.5008 1.4684 -0.6793 15555TIP3 OH2 3238 0.496 1.728 9.757 0.4443 0.6718 0.9955 15555TIP3 H1 3239 0.484 1.818 9.727 1.7011 0.7398 0.6665 15555TIP3 H2 3240 0.572 1.696 9.709 -1.4274 -1.4327 -0.8729 15556TIP3 OH2 3241 3.531 1.537 12.169 0.0353 -0.1182 -0.4394 15556TIP3 H1 3242 3.521 1.477 12.242 0.7291 0.4862 0.1701 15556TIP3 H2 3243 3.555 1.481 12.094 -2.7027 -0.9952 -0.7544 15557TIP3 OH2 3244 9.649 1.216 2.259 0.6110 -0.5422 0.0893 15557TIP3 H1 3245 9.626 1.125 2.241 0.3609 -0.5568 0.4802 15557TIP3 H2 3246 9.573 1.266 2.231 0.6787 -0.4641 0.0418 15558TIP3 OH2 3247 7.057 0.106 0.242 0.2204 -0.3414 -0.1937 15558TIP3 H1 3248 7.092 0.035 0.187 0.1684 -1.0108 0.6150 15558TIP3 H2 3249 7.083 0.081 0.331 0.2902 0.7178 0.0915 15559TIP3 OH2 3250 6.884 0.878 10.322 0.7836 0.5458 0.3897 15559TIP3 H1 3251 6.824 0.827 10.267 1.9767 -1.3163 0.7102 15559TIP3 H2 3252 6.859 0.855 10.411 0.4344 1.6485 0.5823 15560TIP3 OH2 3253 3.620 4.016 2.464 -0.3059 -0.2130 0.3498 15560TIP3 H1 3254 3.575 4.095 2.494 -0.5950 -0.5168 0.7320 15560TIP3 H2 3255 3.709 4.024 2.498 -0.8584 -0.9831 2.1472 15561TIP3 OH2 3256 5.499 9.810 11.543 -0.5197 -0.2848 -0.0367 15561TIP3 H1 3257 5.433 9.753 11.504 -0.4686 -0.2872 -0.1199 15561TIP3 H2 3258 5.540 9.757 11.611 0.9317 -1.0616 -1.4492 15562TIP3 OH2 3259 2.787 5.776 10.190 1.0836 0.3987 -0.4308 15562TIP3 H1 3260 2.878 5.791 10.165 0.6996 0.0234 -2.1798 15562TIP3 H2 3261 2.750 5.727 10.117 -0.8035 1.4726 -0.2627 15563TIP3 OH2 3262 2.790 0.901 1.604 0.1250 0.3253 0.1693 15563TIP3 H1 3263 2.723 0.874 1.542 -0.5165 -0.0919 1.0201 15563TIP3 H2 3264 2.798 0.996 1.590 -0.0428 0.2464 -0.5022 15564TIP3 OH2 3265 6.292 11.357 3.194 0.0601 -0.2515 0.1672 15564TIP3 H1 3266 6.261 11.436 3.149 3.1556 0.7985 -0.3953 15564TIP3 H2 3267 6.354 11.318 3.132 -0.8009 -2.7224 0.7715 15565TIP3 OH2 3268 6.209 9.898 11.269 0.0048 0.0182 -0.4104 15565TIP3 H1 3269 6.218 9.856 11.183 1.5681 1.1137 -0.8218 15565TIP3 H2 3270 6.298 9.900 11.304 -0.7117 -1.2184 1.6724 15566TIP3 OH2 3271 10.717 8.749 9.847 0.0843 0.0469 0.2558 15566TIP3 H1 3272 10.690 8.693 9.920 1.5373 1.1705 1.7217 15566TIP3 H2 3273 10.801 8.785 9.874 1.1165 -0.1374 -2.3595 15567TIP3 OH2 3274 8.723 6.627 8.886 -0.0814 0.0124 0.4064 15567TIP3 H1 3275 8.742 6.575 8.964 -0.5675 -1.4668 -0.4381 15567TIP3 H2 3276 8.799 6.613 8.829 -0.3150 0.0488 0.0859 15568TIP3 OH2 3277 2.928 11.834 4.675 0.1632 -0.1691 -0.1726 15568TIP3 H1 3278 2.914 11.813 4.583 2.0660 1.3047 -0.8575 15568TIP3 H2 3279 3.023 11.845 4.683 -0.1418 1.8073 1.4897 15569TIP3 OH2 3280 5.933 7.135 2.618 -0.3732 -0.6800 -0.9682 15569TIP3 H1 3281 5.975 7.123 2.703 -0.4716 0.3440 -0.7619 15569TIP3 H2 3282 5.840 7.146 2.639 -0.2206 0.9829 -1.0666 15570TIP3 OH2 3283 9.695 8.848 0.613 -0.2472 0.0316 0.1048 15570TIP3 H1 3284 9.612 8.879 0.577 0.8117 0.9408 -1.6947 15570TIP3 H2 3285 9.751 8.834 0.537 1.8557 1.1879 1.3360 15571TIP3 OH2 3286 2.232 11.826 0.654 0.5238 -0.0409 -0.0271 15571TIP3 H1 3287 2.283 11.749 0.681 1.0121 -0.7771 -2.8058 15571TIP3 H2 3288 2.250 11.835 0.561 -1.3992 2.0567 -0.2616 15572TIP3 OH2 3289 5.721 11.084 1.660 -0.3262 -0.3384 0.4147 15572TIP3 H1 3290 5.638 11.118 1.693 -3.3692 -3.4959 -3.0059 15572TIP3 H2 3291 5.740 11.010 1.718 -1.3954 -1.1549 -0.2315 15573TIP3 OH2 3292 5.311 8.044 1.165 -0.4698 -0.5897 0.3304 15573TIP3 H1 3293 5.244 7.977 1.148 0.0455 -1.2611 0.8987 15573TIP3 H2 3294 5.340 8.071 1.077 -1.3704 -0.3933 0.0786 15574TIP3 OH2 3295 4.193 4.829 1.773 -0.7627 -0.1724 0.3024 15574TIP3 H1 3296 4.202 4.819 1.868 -1.4156 -1.2156 0.2682 15574TIP3 H2 3297 4.194 4.739 1.739 -0.8803 0.1739 -0.6393 15575TIP3 OH2 3298 10.122 6.765 3.332 0.7842 -0.4073 -0.6195 15575TIP3 H1 3299 10.124 6.714 3.252 0.5507 -0.8253 -0.3606 15575TIP3 H2 3300 10.213 6.785 3.350 0.9972 -1.7614 -0.0739 15576TIP3 OH2 3301 0.901 2.679 10.843 -0.6667 -0.2555 -0.2202 15576TIP3 H1 3302 0.890 2.773 10.858 -0.3862 -0.1503 -0.6684 15576TIP3 H2 3303 0.995 2.667 10.837 -0.6938 -0.5983 0.0195 15577TIP3 OH2 3304 6.714 8.719 1.276 -0.2765 -0.4515 0.0268 15577TIP3 H1 3305 6.782 8.742 1.339 1.0837 0.5564 -1.7101 15577TIP3 H2 3306 6.648 8.672 1.327 0.3211 1.0920 2.3461 15578TIP3 OH2 3307 5.980 11.720 4.002 -0.2562 0.1572 -0.6889 15578TIP3 H1 3308 6.046 11.706 4.070 -0.8547 2.1765 0.3775 15578TIP3 H2 3309 5.934 11.637 3.995 0.7658 -0.5235 0.3216 15579TIP3 OH2 3310 5.651 9.222 9.873 0.1672 0.2377 -0.1229 15579TIP3 H1 3311 5.661 9.313 9.900 1.1668 0.3842 -0.8993 15579TIP3 H2 3312 5.598 9.226 9.793 -2.2990 -0.1452 1.3921 15580TIP3 OH2 3313 1.044 5.736 9.628 -0.3115 -0.2894 0.4484 15580TIP3 H1 3314 1.136 5.714 9.645 -0.8128 -1.3260 1.9910 15580TIP3 H2 3315 1.001 5.652 9.615 -0.9023 0.2261 -1.2500 15581TIP3 OH2 3316 2.574 2.638 2.763 0.2652 -0.1214 0.5796 15581TIP3 H1 3317 2.506 2.588 2.717 0.5554 -0.8741 0.9510 15581TIP3 H2 3318 2.636 2.663 2.695 -0.1403 0.1653 0.3115 15582TIP3 OH2 3319 10.622 10.999 8.455 -0.2576 -0.4487 0.3834 15582TIP3 H1 3320 10.584 11.081 8.424 1.0181 -0.0098 -0.1104 15582TIP3 H2 3321 10.574 10.978 8.535 -0.5864 0.8002 0.5305 15583TIP3 OH2 3322 1.054 7.165 3.303 -0.0050 0.3605 0.6830 15583TIP3 H1 3323 1.145 7.173 3.275 -0.4208 2.2860 -0.2860 15583TIP3 H2 3324 1.019 7.092 3.251 -0.1282 2.3754 -2.3144 15584TIP3 OH2 3325 4.125 10.832 0.459 0.0206 0.0565 -0.0137 15584TIP3 H1 3326 4.122 10.738 0.445 3.2467 -0.5138 1.9597 15584TIP3 H2 3327 4.187 10.864 0.393 -1.2447 0.9042 -0.8422 15585TIP3 OH2 3328 0.364 0.114 3.458 -0.4501 -0.5715 0.1067 15585TIP3 H1 3329 0.305 0.160 3.518 0.3456 -1.9710 2.1045 15585TIP3 H2 3330 0.443 0.098 3.510 1.1564 -0.0165 -2.0370 15586TIP3 OH2 3331 9.889 6.893 11.854 0.0828 -0.1875 -0.1925 15586TIP3 H1 3332 9.867 6.984 11.834 0.4321 0.2109 1.1007 15586TIP3 H2 3333 9.865 6.883 11.946 -0.1857 -1.4831 -0.3894 15587TIP3 OH2 3334 9.621 9.213 3.777 -0.0517 -0.0144 0.0638 15587TIP3 H1 3335 9.693 9.219 3.840 0.8582 -1.0462 -0.8344 15587TIP3 H2 3336 9.603 9.303 3.751 1.7301 0.1918 -0.5714 15588TIP3 OH2 3337 11.183 10.930 11.689 0.0945 0.4251 -0.6093 15588TIP3 H1 3338 11.116 10.977 11.639 -2.6856 -3.3139 -0.7914 15588TIP3 H2 3339 11.143 10.915 11.775 1.2718 -0.6761 -0.2198 15589TIP3 OH2 3340 3.727 9.867 1.574 0.1322 0.3238 -0.5104 15589TIP3 H1 3341 3.759 9.878 1.663 -1.4699 -1.4051 0.3571 15589TIP3 H2 3342 3.645 9.916 1.572 -0.5788 -0.8061 -0.5221 15590TIP3 OH2 3343 4.774 1.987 0.314 0.7840 0.1481 -0.4349 15590TIP3 H1 3344 4.792 2.012 0.405 -2.0116 -1.3945 0.6817 15590TIP3 H2 3345 4.817 1.902 0.305 0.9231 0.2251 -0.4932 15591TIP3 OH2 3346 2.270 6.667 3.834 0.6402 -0.1205 0.3099 15591TIP3 H1 3347 2.192 6.613 3.849 0.0359 0.1998 -1.4277 15591TIP3 H2 3348 2.257 6.743 3.890 0.1446 -0.4949 0.7207 15592TIP3 OH2 3349 10.835 0.333 2.827 0.1132 -0.2560 -0.5802 15592TIP3 H1 3350 10.786 0.323 2.746 1.2327 1.2341 -1.5015 15592TIP3 H2 3351 10.852 0.428 2.833 0.7281 -0.4288 0.9837 15593TIP3 OH2 3352 7.145 1.127 2.532 -0.6118 -0.3660 -0.4391 15593TIP3 H1 3353 7.215 1.172 2.580 -1.4234 1.4222 -0.8835 15593TIP3 H2 3354 7.158 1.034 2.554 -0.0236 0.2207 2.0125 15594TIP3 OH2 3355 10.896 3.589 1.475 -0.2455 0.1632 -0.0292 15594TIP3 H1 3356 10.902 3.685 1.472 -1.8730 0.2905 -0.1916 15594TIP3 H2 3357 10.865 3.569 1.563 1.7036 -0.3773 0.5963 15595TIP3 OH2 3358 8.895 9.581 0.860 0.0150 -0.2986 0.4189 15595TIP3 H1 3359 8.966 9.517 0.863 0.3830 0.1126 0.7301 15595TIP3 H2 3360 8.872 9.587 0.767 -0.1057 -0.9634 0.4019 15596TIP3 OH2 3361 3.237 2.265 4.542 0.0816 -0.6837 0.4056 15596TIP3 H1 3362 3.246 2.175 4.572 -0.5773 -1.2902 -1.1163 15596TIP3 H2 3363 3.154 2.267 4.495 0.2545 0.6303 0.1037 15597TIP3 OH2 3364 7.863 5.231 10.846 -0.2753 0.2627 0.0289 15597TIP3 H1 3365 7.943 5.280 10.865 -0.4402 0.2141 0.8485 15597TIP3 H2 3366 7.803 5.297 10.812 -0.2549 0.5012 0.4492 15598TIP3 OH2 3367 0.022 3.446 0.956 0.3862 -0.1527 -0.1809 15598TIP3 H1 3368 0.082 3.485 0.892 -0.3561 0.8413 -0.2850 15598TIP3 H2 3369 -0.054 3.504 0.957 -0.3366 -1.0731 0.3797 15599TIP3 OH2 3370 7.586 3.790 3.254 -0.2051 -0.5015 0.3654 15599TIP3 H1 3371 7.574 3.856 3.321 -0.0444 -0.8554 0.7455 15599TIP3 H2 3372 7.604 3.840 3.174 -0.2884 -0.0851 0.6032 15600TIP3 OH2 3373 0.924 6.453 0.602 -0.3980 -0.0575 -0.2377 15600TIP3 H1 3374 0.852 6.403 0.641 0.2772 0.4403 1.7967 15600TIP3 H2 3375 1.003 6.420 0.644 0.3181 0.9810 -0.7037 15601TIP3 OH2 3376 8.131 2.451 2.585 -0.5845 0.2525 0.2991 15601TIP3 H1 3377 8.054 2.452 2.529 0.0854 0.2338 -0.6440 15601TIP3 H2 3378 8.132 2.537 2.626 -1.6957 -0.1217 1.1715 15602TIP3 OH2 3379 4.777 0.217 12.729 -0.1533 -0.3097 -0.1163 15602TIP3 H1 3380 4.793 0.307 12.758 -0.4357 -0.5914 0.9406 15602TIP3 H2 3381 4.682 0.209 12.724 -0.1078 -0.2092 -1.3379 15603TIP3 OH2 3382 6.028 11.418 10.260 0.8547 0.0985 -0.0043 15603TIP3 H1 3383 5.976 11.494 10.233 2.6451 1.2958 -0.2066 15603TIP3 H2 3384 6.023 11.419 10.356 0.8614 0.4572 -0.0060 15604TIP3 OH2 3385 10.362 4.752 2.729 0.0875 -0.1336 -0.0225 15604TIP3 H1 3386 10.375 4.690 2.800 1.5044 1.9336 1.6628 15604TIP3 H2 3387 10.438 4.739 2.672 0.3274 -0.0592 0.2746 15605TIP3 OH2 3388 4.407 4.157 1.194 0.4537 0.8812 -0.5403 15605TIP3 H1 3389 4.412 4.214 1.271 -0.1414 1.1639 -0.7031 15605TIP3 H2 3390 4.438 4.212 1.121 0.2870 0.8598 -0.6276 15606TIP3 OH2 3391 9.760 10.334 3.308 -0.1156 -0.2491 -0.1529 15606TIP3 H1 3392 9.743 10.299 3.221 0.3626 -0.3431 -0.2103 15606TIP3 H2 3393 9.849 10.306 3.329 0.6421 1.7024 -0.5703 15607TIP3 OH2 3394 9.806 0.148 1.477 0.0869 0.5266 -0.1571 15607TIP3 H1 3395 9.892 0.112 1.456 0.2191 -0.2772 1.6658 15607TIP3 H2 3396 9.818 0.195 1.560 -1.1141 0.8989 -0.1615 15608TIP3 OH2 3397 2.938 2.162 2.383 0.5475 0.2123 0.1256 15608TIP3 H1 3398 2.995 2.130 2.453 2.7658 -2.3264 -2.5427 15608TIP3 H2 3399 2.853 2.123 2.402 0.8455 0.2993 1.8240 15609TIP3 OH2 3400 5.138 11.636 0.519 0.2391 0.3412 -0.4741 15609TIP3 H1 3401 5.072 11.688 0.566 1.1164 0.9502 0.1112 15609TIP3 H2 3402 5.220 11.683 0.533 0.8196 -0.4586 -1.1151 15610TIP3 OH2 3403 1.303 7.927 0.850 -0.0124 -0.4732 -0.2934 15610TIP3 H1 3404 1.266 7.922 0.762 -0.6211 1.5771 -0.1903 15610TIP3 H2 3405 1.288 8.017 0.878 2.4683 -0.3473 0.9076 15611TIP3 OH2 3406 3.691 8.237 9.702 0.0066 0.0378 0.3181 15611TIP3 H1 3407 3.604 8.235 9.662 -0.1942 1.7786 0.5772 15611TIP3 H2 3408 3.751 8.222 9.630 -0.3920 2.1912 -0.5373 15612TIP3 OH2 3409 9.265 1.882 3.307 1.0176 -0.6383 0.3791 15612TIP3 H1 3410 9.199 1.815 3.292 0.2160 0.2384 -0.0683 15612TIP3 H2 3411 9.297 1.905 3.220 1.2339 -0.3832 0.5234 15613TIP3 OH2 3412 9.725 11.260 9.447 0.3216 -0.0960 0.0471 15613TIP3 H1 3413 9.819 11.244 9.447 0.0352 -2.3976 -1.8709 15613TIP3 H2 3414 9.701 11.264 9.539 2.2789 0.5919 0.5679 15614TIP3 OH2 3415 5.593 9.504 12.523 0.2948 -0.3361 -0.2644 15614TIP3 H1 3416 5.611 9.592 12.490 0.4376 -0.1971 0.1792 15614TIP3 H2 3417 5.597 9.513 12.619 1.3065 -1.0305 -0.2253 15615TIP3 OH2 3418 6.229 4.743 12.553 0.1360 0.0607 0.2667 15615TIP3 H1 3419 6.305 4.783 12.596 1.9889 -1.4462 -1.4255 15615TIP3 H2 3420 6.217 4.794 12.473 -2.0384 1.5794 1.4321 15616TIP3 OH2 3421 9.927 7.072 3.832 0.2080 -0.1268 -0.5912 15616TIP3 H1 3422 9.931 7.154 3.783 -0.5622 -0.0320 -0.5043 15616TIP3 H2 3423 9.843 7.033 3.807 0.8049 -1.1575 -1.0488 15617TIP3 OH2 3424 1.785 1.391 2.040 0.4597 -1.0094 -0.2250 15617TIP3 H1 3425 1.732 1.388 1.960 0.6224 -0.6618 -0.3454 15617TIP3 H2 3426 1.872 1.414 2.009 0.6737 -1.5315 -0.0211 15618TIP3 OH2 3427 2.709 0.863 3.924 0.1732 0.0647 -0.3151 15618TIP3 H1 3428 2.729 0.823 4.009 -0.9665 0.5912 0.2290 15618TIP3 H2 3429 2.776 0.930 3.913 0.4329 -0.1211 0.0950 15619TIP3 OH2 3430 9.975 0.170 10.216 -0.1182 -0.5474 -0.2579 15619TIP3 H1 3431 10.021 0.228 10.155 3.0863 -0.6576 1.7997 15619TIP3 H2 3432 9.945 0.228 10.286 -1.8636 -0.7102 -0.8287 15620TIP3 OH2 3433 6.790 9.422 4.311 0.1336 -0.5464 0.2361 15620TIP3 H1 3434 6.746 9.365 4.376 0.5241 -1.0854 0.0343 15620TIP3 H2 3435 6.844 9.480 4.364 -0.7065 0.0339 0.4823 15621TIP3 OH2 3436 1.767 7.760 2.447 -0.1020 0.4483 -0.0081 15621TIP3 H1 3437 1.765 7.721 2.360 1.9658 1.0557 -0.3722 15621TIP3 H2 3438 1.783 7.853 2.433 1.9582 0.3058 1.0146 15622TIP3 OH2 3439 9.810 7.298 3.110 0.6584 0.7790 -0.2873 15622TIP3 H1 3440 9.786 7.372 3.053 0.2675 1.9551 1.3421 15622TIP3 H2 3441 9.827 7.338 3.195 0.6072 -1.0048 0.5977 15623TIP3 OH2 3442 5.285 5.025 10.872 -0.1864 0.0710 -0.1252 15623TIP3 H1 3443 5.265 4.937 10.904 -0.2134 0.0983 -0.0669 15623TIP3 H2 3444 5.380 5.025 10.861 -0.1817 0.0480 -0.0857 15624TIP3 OH2 3445 6.589 0.952 12.091 -0.1301 -0.0585 -0.3564 15624TIP3 H1 3446 6.546 0.880 12.046 -1.5228 0.2444 0.4353 15624TIP3 H2 3447 6.646 0.992 12.025 -1.3831 -0.2231 -1.5644 15625TIP3 OH2 3448 9.005 0.470 10.893 -0.0334 0.7222 -0.7044 15625TIP3 H1 3449 8.951 0.392 10.903 -0.2043 0.8531 -0.6019 15625TIP3 H2 3450 9.071 0.446 10.828 0.8001 0.0160 0.3704 15626TIP3 OH2 3451 3.232 10.407 3.941 0.9108 0.3933 0.1223 15626TIP3 H1 3452 3.171 10.478 3.920 1.4869 0.2378 -2.4577 15626TIP3 H2 3453 3.313 10.432 3.897 0.9549 -2.0918 -1.4323 15627TIP3 OH2 3454 3.087 8.242 10.545 -0.1018 -0.1516 0.3675 15627TIP3 H1 3455 3.130 8.281 10.621 2.0542 -0.7550 -0.4877 15627TIP3 H2 3456 3.140 8.268 10.470 -1.5644 -0.4667 -0.8302 15628TIP3 OH2 3457 8.289 4.786 9.352 0.7571 -0.1653 -0.0896 15628TIP3 H1 3458 8.364 4.842 9.331 0.0930 1.7625 2.1763 15628TIP3 H2 3459 8.271 4.805 9.444 -1.3185 -2.0287 -0.0460 15629TIP3 OH2 3460 10.714 5.803 4.935 0.4098 -0.0350 -0.4337 15629TIP3 H1 3461 10.809 5.817 4.931 0.3208 0.5906 -0.4851 15629TIP3 H2 3462 10.678 5.890 4.947 -0.1653 -0.2703 -0.4330 15630TIP3 OH2 3463 1.024 5.996 8.646 0.4420 -0.3817 -0.0523 15630TIP3 H1 3464 1.034 5.952 8.562 -2.7600 -1.4727 -0.0274 15630TIP3 H2 3465 0.939 6.039 8.640 0.6368 0.4507 2.2246 15631TIP3 OH2 3466 4.614 9.974 0.881 -0.5326 0.0101 -0.4787 15631TIP3 H1 3467 4.537 10.014 0.920 -0.0510 -0.8675 1.5411 15631TIP3 H2 3468 4.675 10.046 0.869 0.6917 0.0262 3.9969 15632TIP3 OH2 3469 4.416 2.984 0.258 -0.1933 0.0122 -0.0885 15632TIP3 H1 3470 4.389 3.076 0.259 0.8285 0.5072 -3.3980 15632TIP3 H2 3471 4.504 2.985 0.220 -0.4429 -2.3542 -0.9264 15633TIP3 OH2 3472 10.117 9.061 0.046 0.0773 0.3543 0.2717 15633TIP3 H1 3473 10.201 9.039 0.087 -0.8478 -1.3591 1.3941 15633TIP3 H2 3474 10.057 9.071 0.120 -1.2943 -1.1854 -0.5679 15634TIP3 OH2 3475 3.422 4.827 3.625 -0.2006 0.1392 0.0038 15634TIP3 H1 3476 3.463 4.854 3.543 0.9276 1.5514 0.9750 15634TIP3 H2 3477 3.415 4.908 3.676 0.2249 -0.8714 1.7647 15635TIP3 OH2 3478 8.263 3.291 3.932 0.2152 0.9613 0.5480 15635TIP3 H1 3479 8.344 3.333 3.906 -0.6543 2.7766 0.6256 15635TIP3 H2 3480 8.194 3.351 3.902 -1.0803 -0.3047 0.8707 15636TIP3 OH2 3481 8.296 2.995 9.777 -0.0053 -0.1241 0.3348 15636TIP3 H1 3482 8.345 3.073 9.805 0.1010 0.0120 -0.2330 15636TIP3 H2 3483 8.320 2.928 9.842 -0.8475 0.5694 1.4055 15637TIP3 OH2 3484 9.303 1.110 2.205 -0.1818 -0.2646 -0.9671 15637TIP3 H1 3485 9.388 1.066 2.200 0.4410 0.6511 0.6214 15637TIP3 H2 3486 9.285 1.115 2.299 -2.9654 -2.1894 -1.3147 15638TIP3 OH2 3487 9.086 1.682 1.000 0.3444 0.5453 0.1465 15638TIP3 H1 3488 9.076 1.625 1.077 -1.8436 0.2625 -0.2876 15638TIP3 H2 3489 8.997 1.712 0.981 0.9845 1.3772 -1.7165 15639TIP3 OH2 3490 11.263 9.373 7.613 -0.0532 0.3841 -0.2129 15639TIP3 H1 3491 11.199 9.333 7.672 1.2048 -1.3751 0.0304 15639TIP3 H2 3492 11.242 9.467 7.614 -0.1266 0.4134 2.9641 15640TIP3 OH2 3493 2.023 0.678 4.093 -0.3344 -0.2627 -1.3124 15640TIP3 H1 3494 1.959 0.712 4.030 -2.3606 -0.5402 0.4726 15640TIP3 H2 3495 2.066 0.607 4.046 -1.7727 -0.4608 -2.4324 15641TIP3 OH2 3496 4.648 2.843 10.522 -0.1294 -0.2892 0.3061 15641TIP3 H1 3497 4.713 2.870 10.587 -1.1114 -1.9888 2.1356 15641TIP3 H2 3498 4.580 2.798 10.574 -1.1994 -1.3482 -1.8632 15642TIP3 OH2 3499 6.202 5.674 4.034 -0.4157 0.4251 0.6511 15642TIP3 H1 3500 6.152 5.744 4.075 -1.8373 -1.0334 1.5390 15642TIP3 H2 3501 6.255 5.637 4.105 0.2637 0.5258 0.2106 15643TIP3 OH2 3502 4.566 9.365 9.305 -0.2305 0.1574 0.2750 15643TIP3 H1 3503 4.548 9.419 9.228 -2.4297 -1.4208 -0.4370 15643TIP3 H2 3504 4.599 9.282 9.269 -0.7315 -0.3851 1.0362 15644TIP3 OH2 3505 2.844 4.785 8.853 -1.1735 -0.0107 0.4145 15644TIP3 H1 3506 2.763 4.786 8.803 -1.3553 3.1527 0.5860 15644TIP3 H2 3507 2.910 4.819 8.793 -0.1194 -1.6460 0.5792 15645TIP3 OH2 3508 5.898 0.387 9.629 -0.1298 -0.0785 -0.1547 15645TIP3 H1 3509 5.889 0.461 9.568 2.3917 1.3634 1.0558 15645TIP3 H2 3510 5.813 0.379 9.671 -0.8855 1.1619 -1.3729 15646TIP3 OH2 3511 6.936 9.849 12.909 0.0515 0.0651 -0.4846 15646TIP3 H1 3512 6.840 9.855 12.907 0.0650 0.1726 -0.9659 15646TIP3 H2 3513 6.959 9.880 12.996 -0.3137 0.7710 -0.6251 15647TIP3 OH2 3514 11.080 9.803 2.216 -0.4020 0.1175 -0.5635 15647TIP3 H1 3515 11.032 9.831 2.293 1.6155 -0.8921 1.1544 15647TIP3 H2 3516 11.053 9.712 2.202 -2.0865 0.7895 -2.2198 15648TIP3 OH2 3517 2.791 10.004 2.457 -0.1792 -0.2197 0.2189 15648TIP3 H1 3518 2.842 9.926 2.478 1.4609 0.5844 -0.5803 15648TIP3 H2 3519 2.700 9.980 2.476 0.4493 -1.8095 1.3868 15649TIP3 OH2 3520 9.538 2.517 11.991 -0.4358 -0.6326 0.3048 15649TIP3 H1 3521 9.524 2.588 12.054 -0.9938 -0.6399 0.1981 15649TIP3 H2 3522 9.626 2.484 12.010 -1.2080 -1.7668 2.2446 15650TIP3 OH2 3523 5.221 0.445 12.175 0.1672 -0.6380 -0.0655 15650TIP3 H1 3524 5.173 0.528 12.168 -1.2771 -1.3432 0.9353 15650TIP3 H2 3525 5.259 0.446 12.262 -0.0773 -1.1238 0.0526 15651TIP3 OH2 3526 6.263 6.080 3.974 -0.3128 0.0556 0.0662 15651TIP3 H1 3527 6.238 6.111 4.061 -1.0208 0.9328 -0.4326 15651TIP3 H2 3528 6.232 5.989 3.971 -2.5912 0.7799 -0.1456 15652TIP3 OH2 3529 6.467 3.813 2.536 0.0074 -0.8800 0.0202 15652TIP3 H1 3530 6.410 3.797 2.460 0.9478 2.0479 -1.4200 15652TIP3 H2 3531 6.554 3.785 2.507 0.4674 0.7249 -0.2474 15653TIP3 OH2 3532 0.314 0.063 9.884 -0.0752 0.4324 0.5202 15653TIP3 H1 3533 0.258 -0.015 9.881 -0.4898 0.7157 0.7567 15653TIP3 H2 3534 0.255 0.133 9.912 -0.2502 1.2982 -1.7601 15654TIP3 OH2 3535 3.457 9.202 0.759 -0.2299 -0.1599 -0.0551 15654TIP3 H1 3536 3.417 9.238 0.680 -0.8231 -0.7038 -0.0098 15654TIP3 H2 3537 3.385 9.191 0.821 0.4522 1.7106 1.1510 15655TIP3 OH2 3538 2.124 7.409 10.880 -0.1276 0.0916 0.3242 15655TIP3 H1 3539 2.066 7.333 10.883 -0.2231 0.1723 0.4831 15655TIP3 H2 3540 2.088 7.464 10.810 -0.0796 0.0100 0.2351 15656TIP3 OH2 3541 1.478 0.151 11.140 -0.1735 -0.2082 -0.3487 15656TIP3 H1 3542 1.397 0.186 11.176 0.5931 -0.2454 1.5027 15656TIP3 H2 3543 1.540 0.224 11.141 0.5158 -0.7800 0.5779 15657TIP3 OH2 3544 3.241 2.686 12.610 -0.0677 -0.1449 0.3554 15657TIP3 H1 3545 3.307 2.753 12.628 0.4414 -0.6311 0.3504 15657TIP3 H2 3546 3.176 2.696 12.680 0.6346 -0.4342 1.0645 15658TIP3 OH2 3547 0.063 3.062 12.066 0.0172 -0.1932 -0.1641 15658TIP3 H1 3548 0.071 2.994 12.132 -1.2870 1.1579 1.4731 15658TIP3 H2 3549 0.151 3.097 12.055 0.6044 -1.7558 -0.6546 15659TIP3 OH2 3550 4.300 6.256 12.335 0.1415 1.0437 -0.2812 15659TIP3 H1 3551 4.380 6.232 12.288 1.2687 0.0787 1.9870 15659TIP3 H2 3552 4.303 6.351 12.341 1.8523 0.9517 0.9084 15660TIP3 OH2 3553 3.634 4.530 3.716 -0.4009 0.5158 -0.4296 15660TIP3 H1 3554 3.666 4.573 3.795 -0.5746 -0.5578 0.2523 15660TIP3 H2 3555 3.540 4.519 3.731 -0.3196 -0.2988 -0.4804 15661TIP3 OH2 3556 1.489 5.376 11.044 -0.0348 -0.3188 -0.5709 15661TIP3 H1 3557 1.539 5.327 10.978 -0.0099 -0.8000 -0.1988 15661TIP3 H2 3558 1.518 5.466 11.034 1.4353 -0.6877 0.1057 15662TIP3 OH2 3559 11.799 9.171 9.513 0.4434 -0.3309 0.8830 15662TIP3 H1 3560 11.733 9.166 9.582 -0.3500 0.7564 0.2387 15662TIP3 H2 3561 11.808 9.265 9.496 1.3714 -0.5335 0.2107 15663TIP3 OH2 3562 6.068 11.061 4.063 -0.1913 0.5006 -0.1690 15663TIP3 H1 3563 6.007 11.043 4.134 -0.7697 3.5759 0.2604 15663TIP3 H2 3564 6.026 11.023 3.985 -1.0728 -0.1888 0.6244 15664TIP3 OH2 3565 9.536 9.558 12.521 0.5349 -0.6511 -0.2905 15664TIP3 H1 3566 9.531 9.465 12.501 -0.8929 -0.5394 -0.5646 15664TIP3 H2 3567 9.494 9.567 12.607 1.3059 -0.3486 0.0645 15665TIP3 OH2 3568 5.298 4.860 0.579 0.4585 -0.3935 -0.0225 15665TIP3 H1 3569 5.306 4.820 0.492 0.4147 -1.3377 0.3893 15665TIP3 H2 3570 5.333 4.948 0.569 -1.1594 0.1296 -1.4123 15666TIP3 OH2 3571 4.183 10.108 2.722 -0.5182 0.0085 -0.2513 15666TIP3 H1 3572 4.203 10.016 2.744 1.3922 0.4632 0.1702 15666TIP3 H2 3573 4.189 10.112 2.627 -4.0069 -0.9521 -0.6429 15667TIP3 OH2 3574 11.842 7.268 2.428 0.1697 -0.4268 0.2711 15667TIP3 H1 3575 11.868 7.349 2.471 -0.3955 0.1075 -0.3563 15667TIP3 H2 3576 11.898 7.201 2.466 0.4076 0.2021 1.0522 15668TIP3 OH2 3577 6.065 11.813 12.051 0.4866 0.0418 0.1549 15668TIP3 H1 3578 6.021 11.768 12.123 -0.6417 2.3194 0.9827 15668TIP3 H2 3579 5.999 11.821 11.983 -0.1494 2.4021 0.9318 15669TIP3 OH2 3580 11.800 9.208 2.312 -0.7231 -0.3820 0.3653 15669TIP3 H1 3581 11.710 9.234 2.333 -0.9983 -0.6587 -0.4353 15669TIP3 H2 3582 11.814 9.241 2.223 0.6029 1.2712 1.1366 15670TIP3 OH2 3583 3.655 8.690 3.211 -0.4278 -0.4627 0.6190 15670TIP3 H1 3584 3.619 8.602 3.224 -0.3940 -1.1139 -2.8485 15670TIP3 H2 3585 3.750 8.676 3.208 -0.4250 -0.3166 0.0303 15671TIP3 OH2 3586 4.745 11.353 4.271 0.5599 0.4117 0.6488 15671TIP3 H1 3587 4.702 11.437 4.288 2.7628 1.7946 -0.2460 15671TIP3 H2 3588 4.679 11.303 4.222 -1.0008 1.3582 1.6748 15672TIP3 OH2 3589 0.033 0.912 3.685 -0.1143 -0.0087 -0.7185 15672TIP3 H1 3590 -0.043 0.854 3.684 -0.2733 0.1979 -1.1079 15672TIP3 H2 3591 0.022 0.966 3.763 -1.4016 1.3536 -1.7837 15673TIP3 OH2 3592 2.769 3.219 9.103 0.3002 -0.5005 -0.0471 15673TIP3 H1 3593 2.801 3.218 9.193 0.4556 1.4482 -0.0411 15673TIP3 H2 3594 2.794 3.134 9.067 0.4417 -1.2138 1.6612 15674TIP3 OH2 3595 0.414 11.748 12.509 -0.1048 -0.0490 -0.4189 15674TIP3 H1 3596 0.445 11.698 12.433 -0.5769 -1.6534 0.3899 15674TIP3 H2 3597 0.320 11.755 12.496 0.1685 2.6804 -1.6383 15675TIP3 OH2 3598 11.130 7.041 4.993 0.3400 -0.1501 0.2945 15675TIP3 H1 3599 11.120 6.963 4.940 -0.1358 -0.4791 0.8500 15675TIP3 H2 3600 11.213 7.079 4.966 0.5599 -0.8314 0.0042 15676TIP3 OH2 3601 3.986 2.779 0.054 0.1068 0.0609 -0.3796 15676TIP3 H1 3602 3.925 2.845 0.020 -0.6366 -0.8264 -0.7932 15676TIP3 H2 3603 4.021 2.819 0.134 -1.0178 0.5964 -0.1303 15677TIP3 OH2 3604 9.239 4.156 8.158 0.2779 0.1542 -0.4599 15677TIP3 H1 3605 9.239 4.172 8.252 -1.8587 0.0264 -0.3914 15677TIP3 H2 3606 9.324 4.188 8.128 0.3167 1.8264 1.2514 15678TIP3 OH2 3607 1.951 4.429 12.356 -0.1509 0.0310 0.2336 15678TIP3 H1 3608 1.940 4.524 12.355 -0.9448 -0.0360 1.0417 15678TIP3 H2 3609 2.025 4.413 12.298 0.3104 1.1831 0.4701 15679TIP3 OH2 3610 9.156 3.456 9.642 0.0960 0.3284 -0.0448 15679TIP3 H1 3611 9.148 3.546 9.611 0.2749 0.2366 -0.3569 15679TIP3 H2 3612 9.247 3.448 9.670 -0.2846 0.6913 1.3874 15680TIP3 OH2 3613 1.702 10.655 9.678 -0.4802 -0.7392 -0.4633 15680TIP3 H1 3614 1.672 10.572 9.714 -1.3579 -0.5166 -0.6523 15680TIP3 H2 3615 1.650 10.721 9.724 0.2746 -0.2808 -0.2425 15681TIP3 OH2 3616 1.059 1.427 9.406 0.1075 0.1921 -0.0155 15681TIP3 H1 3617 1.106 1.508 9.426 2.5698 -1.0746 -0.2754 15681TIP3 H2 3618 0.979 1.456 9.362 1.6038 2.4495 -1.4745 15682TIP3 OH2 3619 3.820 5.079 3.002 0.3992 0.0910 -0.0993 15682TIP3 H1 3620 3.872 5.004 3.030 -0.3794 -0.0632 0.9936 15682TIP3 H2 3621 3.749 5.041 2.949 1.8331 0.3749 -2.3650 15683TIP3 OH2 3622 10.441 7.762 9.315 -0.2210 -0.1882 0.3598 15683TIP3 H1 3623 10.407 7.826 9.252 2.4097 0.5221 -0.4878 15683TIP3 H2 3624 10.444 7.680 9.266 -3.4525 -1.0812 1.4020 15684TIP3 OH2 3625 11.655 9.979 0.920 0.2735 0.1593 -0.4094 15684TIP3 H1 3626 11.740 9.982 0.965 -0.7677 -1.5089 1.9085 15684TIP3 H2 3627 11.673 9.935 0.837 1.8954 1.1836 -0.6475 15685TIP3 OH2 3628 8.784 2.631 11.168 -0.1932 0.4825 0.2885 15685TIP3 H1 3629 8.811 2.606 11.257 -1.8048 -0.6633 0.5096 15685TIP3 H2 3630 8.689 2.621 11.169 -0.2222 0.3054 -1.6067 15686TIP3 OH2 3631 9.595 6.242 9.067 -0.0605 0.1685 -0.2528 15686TIP3 H1 3632 9.677 6.278 9.032 -0.6569 -0.4334 -2.4445 15686TIP3 H2 3633 9.585 6.159 9.021 -1.6603 0.0071 0.3552 15687TIP3 OH2 3634 0.993 4.623 11.599 -0.2362 0.1162 0.0572 15687TIP3 H1 3635 1.055 4.553 11.621 -0.0755 0.1799 -0.1916 15687TIP3 H2 3636 1.006 4.688 11.667 -0.7402 -0.3162 0.5788 15688TIP3 OH2 3637 4.372 8.939 9.476 -0.3913 0.2610 -0.1602 15688TIP3 H1 3638 4.464 8.932 9.449 -0.8507 -1.0757 -1.5187 15688TIP3 H2 3639 4.376 8.969 9.567 1.3972 -0.0630 -0.0967 15689TIP3 OH2 3640 10.548 5.291 2.806 -0.1471 0.5622 -0.4888 15689TIP3 H1 3641 10.536 5.199 2.781 0.6432 -0.1558 1.4924 15689TIP3 H2 3642 10.470 5.336 2.774 -0.1426 -0.6222 -2.2674 15690TIP3 OH2 3643 4.453 6.863 4.241 -0.6078 -0.3028 0.1308 15690TIP3 H1 3644 4.420 6.891 4.156 -0.5195 0.8532 0.4631 15690TIP3 H2 3645 4.526 6.804 4.220 -1.3069 -0.9378 -0.5865 15691TIP3 OH2 3646 6.542 5.852 4.525 0.6803 0.0747 -0.9143 15691TIP3 H1 3647 6.635 5.867 4.508 0.4832 0.2472 -1.8785 15691TIP3 H2 3648 6.541 5.775 4.581 1.4631 0.8025 0.1455 15692TIP3 OH2 3649 2.311 11.110 9.222 -0.2760 0.1221 0.1325 15692TIP3 H1 3650 2.250 11.180 9.198 -1.0513 -0.6211 -0.0974 15692TIP3 H2 3651 2.391 11.131 9.174 -0.2465 1.2560 0.6494 15693TIP3 OH2 3652 4.024 10.172 11.964 -0.0716 -0.0981 0.6414 15693TIP3 H1 3653 4.100 10.193 12.017 1.0827 -1.3694 -0.4496 15693TIP3 H2 3654 4.057 10.172 11.874 -0.8128 -2.8512 0.2967 15694TIP3 OH2 3655 11.688 8.629 2.758 -0.1554 -0.1865 -0.4715 15694TIP3 H1 3656 11.697 8.703 2.699 2.0212 -0.2357 -0.2621 15694TIP3 H2 3657 11.695 8.666 2.846 -2.1584 -0.2822 -0.2083 15695TIP3 OH2 3658 10.159 3.270 12.169 0.1186 0.2310 -0.1524 15695TIP3 H1 3659 10.098 3.342 12.152 -0.8377 -0.2882 0.9225 15695TIP3 H2 3660 10.235 3.312 12.209 -0.9575 0.5612 1.6722 15696TIP3 OH2 3661 5.400 8.319 1.923 -0.3554 0.1109 -0.1958 15696TIP3 H1 3662 5.354 8.236 1.936 -1.9227 0.7577 -1.2878 15696TIP3 H2 3663 5.405 8.329 1.828 2.1771 0.0556 -0.1468 15697TIP3 OH2 3664 6.789 4.309 10.023 0.6522 -0.4269 -0.2039 15697TIP3 H1 3665 6.779 4.260 9.941 -0.3559 -1.0200 0.2601 15697TIP3 H2 3666 6.742 4.257 10.088 2.4945 -0.5989 1.0403 15698TIP3 OH2 3667 8.974 1.295 10.711 0.8478 -0.4196 0.3033 15698TIP3 H1 3668 8.991 1.300 10.617 0.9541 -0.8101 0.3015 15698TIP3 H2 3669 8.998 1.206 10.736 -0.6597 -0.8223 0.4061 15699TIP3 OH2 3670 5.867 7.049 8.463 0.0224 0.0319 -0.2422 15699TIP3 H1 3671 5.870 7.138 8.427 -0.8555 0.4162 0.5648 15699TIP3 H2 3672 5.929 7.051 8.536 0.3596 -0.1628 -0.5236 15700TIP3 OH2 3673 5.909 5.768 3.155 0.0176 -0.5913 -0.0259 15700TIP3 H1 3674 5.930 5.754 3.063 -0.4870 -0.6651 -0.1330 15700TIP3 H2 3675 5.814 5.756 3.160 -0.1468 0.7022 0.2616 15701TIP3 OH2 3676 7.892 8.854 9.068 -0.1859 -0.1594 0.7786 15701TIP3 H1 3677 7.913 8.872 8.976 -1.4907 -1.0539 0.2784 15701TIP3 H2 3678 7.876 8.760 9.071 -0.7347 -0.0460 1.8037 15702TIP3 OH2 3679 5.345 0.734 9.921 0.3372 0.0192 0.0453 15702TIP3 H1 3680 5.300 0.674 9.981 -1.9120 0.0599 -1.4852 15702TIP3 H2 3681 5.309 0.714 9.835 1.8302 1.4692 -0.9826 15703TIP3 OH2 3682 8.440 10.874 0.177 -0.4042 -0.8509 -0.0931 15703TIP3 H1 3683 8.393 10.936 0.233 -1.6057 -1.6918 -0.1243 15703TIP3 H2 3684 8.385 10.795 0.178 0.4042 -1.4476 -1.1290 15704TIP3 OH2 3685 10.405 9.609 8.037 0.0743 0.3608 -0.6953 15704TIP3 H1 3686 10.405 9.626 7.943 2.3033 -1.4427 -1.1087 15704TIP3 H2 3687 10.498 9.602 8.060 -0.3827 1.4187 1.8000 15705TIP3 OH2 3688 3.541 3.792 4.316 -0.1847 -0.3161 -0.4865 15705TIP3 H1 3689 3.540 3.888 4.315 0.7963 -0.3014 -1.2694 15705TIP3 H2 3690 3.592 3.769 4.394 -1.2749 -0.2328 0.2756 15706TIP3 OH2 3691 2.916 2.864 3.744 -0.1005 0.1286 -0.1657 15706TIP3 H1 3692 2.940 2.908 3.662 -0.5424 -0.5725 -0.6871 15706TIP3 H2 3693 2.831 2.825 3.725 -0.0658 -0.2930 0.5376 15707TIP3 OH2 3694 7.248 2.110 2.629 -0.4009 -0.1227 -0.5945 15707TIP3 H1 3695 7.229 2.024 2.666 0.2140 -0.3676 -0.8463 15707TIP3 H2 3696 7.343 2.114 2.624 -0.4435 -0.3944 -2.8185 15708TIP3 OH2 3697 4.705 10.456 10.459 -0.1653 0.0211 0.5659 15708TIP3 H1 3698 4.638 10.457 10.391 0.0754 -1.0770 0.2873 15708TIP3 H2 3699 4.664 10.497 10.535 -1.6983 -1.9657 0.8761 15709TIP3 OH2 3700 2.320 5.718 12.365 -0.3528 -0.3294 -0.4764 15709TIP3 H1 3701 2.365 5.697 12.283 2.0586 -2.0243 1.1376 15709TIP3 H2 3702 2.262 5.644 12.381 1.5702 -1.6392 0.8401 15710TIP3 OH2 3703 4.276 8.026 3.274 0.3250 0.5501 0.3003 15710TIP3 H1 3704 4.330 7.991 3.203 1.5662 1.6651 0.6685 15710TIP3 H2 3705 4.338 8.050 3.343 -0.6881 1.2782 0.9943 15711TIP3 OH2 3706 5.476 8.670 2.978 0.0344 0.0395 -1.0345 15711TIP3 H1 3707 5.430 8.596 3.017 0.2525 0.6326 0.3828 15711TIP3 H2 3708 5.431 8.685 2.895 -1.0375 -0.6522 -0.5965 15712TIP3 OH2 3709 8.400 6.879 1.892 -0.2629 0.4656 -0.4475 15712TIP3 H1 3710 8.375 6.853 1.803 -1.2507 -0.8291 0.1841 15712TIP3 H2 3711 8.464 6.949 1.879 1.4273 -1.2623 -2.2312 15713TIP3 OH2 3712 2.083 3.848 12.277 0.7827 -0.6455 0.3249 15713TIP3 H1 3713 2.168 3.866 12.317 1.0818 1.0689 -0.9527 15713TIP3 H2 3714 2.028 3.921 12.305 0.2972 -0.7368 -0.3633 15714TIP3 OH2 3715 5.092 4.649 12.662 0.0534 -0.8339 -0.3862 15714TIP3 H1 3716 5.005 4.610 12.650 -0.4640 0.3539 -0.6112 15714TIP3 H2 3717 5.091 4.684 12.751 0.6850 -1.7158 -0.0145 15715TIP3 OH2 3718 10.062 4.812 0.304 1.0374 -0.4248 0.3627 15715TIP3 H1 3719 9.995 4.757 0.264 -1.0691 0.8655 1.8717 15715TIP3 H2 3720 10.089 4.873 0.234 -0.6145 0.0933 0.1386 15716TIP3 OH2 3721 4.297 7.771 2.520 -0.0852 0.3376 -0.2129 15716TIP3 H1 3722 4.270 7.838 2.457 -2.3611 0.9696 1.3137 15716TIP3 H2 3723 4.279 7.810 2.606 -2.0428 -2.3554 0.7573 15717TIP3 OH2 3724 3.793 1.510 12.536 -0.0027 -0.6852 -0.2551 15717TIP3 H1 3725 3.713 1.543 12.578 -0.0709 0.0380 -0.9259 15717TIP3 H2 3726 3.802 1.563 12.457 0.6147 -1.4219 -0.6928 15718TIP3 OH2 3727 1.646 11.694 11.839 0.5444 -0.1214 -0.8923 15718TIP3 H1 3728 1.656 11.674 11.746 1.7419 -1.2896 -0.5427 15718TIP3 H2 3729 1.731 11.671 11.878 0.8089 2.2892 0.1746 15719TIP3 OH2 3730 10.423 8.358 10.880 -0.0713 0.2339 0.1351 15719TIP3 H1 3731 10.513 8.339 10.853 0.0909 0.1219 0.7398 15719TIP3 H2 3732 10.368 8.308 10.819 0.2371 1.0160 -0.8180 15720TIP3 OH2 3733 2.901 11.275 1.073 0.6302 0.3595 -0.0351 15720TIP3 H1 3734 2.819 11.243 1.036 1.0636 -0.0004 -0.6974 15720TIP3 H2 3735 2.952 11.304 0.998 2.7159 -3.0276 -0.1388 15721TIP3 OH2 3736 11.055 4.375 4.625 0.7016 0.0129 0.3383 15721TIP3 H1 3737 11.062 4.435 4.699 1.3400 0.6856 -0.2509 15721TIP3 H2 3738 11.078 4.289 4.662 -0.2110 0.1057 1.1820 15722TIP3 OH2 3739 10.461 9.069 1.971 -0.9899 0.5355 0.3110 15722TIP3 H1 3740 10.453 9.164 1.978 1.9377 0.8155 1.5742 15722TIP3 H2 3741 10.450 9.037 2.061 1.4555 0.1480 0.5562 15723TIP3 OH2 3742 6.110 4.696 10.772 0.0593 -0.4162 0.0447 15723TIP3 H1 3743 6.199 4.660 10.771 -0.0835 -0.7761 -0.8592 15723TIP3 H2 3744 6.106 4.751 10.693 -0.7568 -1.0297 -0.3584 15724TIP3 OH2 3745 10.037 9.085 4.608 -0.0994 -0.3075 0.4306 15724TIP3 H1 3746 10.126 9.114 4.626 0.3183 -0.3255 -1.4241 15724TIP3 H2 3747 9.988 9.166 4.596 0.3209 -0.2740 -1.3440 15725TIP3 OH2 3748 2.509 8.720 12.399 -0.1247 0.2699 -0.3239 15725TIP3 H1 3749 2.530 8.762 12.483 2.5258 -0.4061 -0.5679 15725TIP3 H2 3750 2.565 8.765 12.335 -0.5498 -0.6374 -1.3687 15726TIP3 OH2 3751 0.740 6.140 12.405 -0.3633 -0.6556 -0.2749 15726TIP3 H1 3752 0.822 6.166 12.362 0.3080 -3.2975 -0.7874 15726TIP3 H2 3753 0.700 6.222 12.432 1.4433 0.8560 -1.8686 15727TIP3 OH2 3754 6.883 4.665 1.500 -0.1383 0.0259 0.2153 15727TIP3 H1 3755 6.829 4.744 1.510 -0.4406 -0.0509 -0.7131 15727TIP3 H2 3756 6.872 4.618 1.582 -1.9727 -0.2783 -0.1627 15728TIP3 OH2 3757 7.941 10.956 11.953 0.1344 0.3381 0.3631 15728TIP3 H1 3758 7.890 10.956 11.872 0.1170 -0.0415 0.3745 15728TIP3 H2 3759 7.932 11.045 11.986 1.4128 0.9612 -0.8508 15729TIP3 OH2 3760 1.144 4.978 2.626 0.2089 0.0564 0.1369 15729TIP3 H1 3761 1.112 4.965 2.537 0.4752 -2.8356 0.3549 15729TIP3 H2 3762 1.075 5.030 2.669 -1.9499 -1.9270 -0.7104 15730TIP3 OH2 3763 0.427 1.781 2.195 -0.3068 0.7871 0.3203 15730TIP3 H1 3764 0.377 1.788 2.113 -1.4396 -1.5195 0.7628 15730TIP3 H2 3765 0.515 1.756 2.166 -1.2516 -2.3344 -0.1856 15731TIP3 OH2 3766 10.194 4.175 1.059 -0.1097 -0.4108 0.3417 15731TIP3 H1 3767 10.159 4.178 1.149 -1.4276 0.1290 -0.1672 15731TIP3 H2 3768 10.186 4.083 1.034 2.0428 -0.9617 1.4135 15732TIP3 OH2 3769 8.901 1.948 4.005 -0.2246 -0.3332 -0.3772 15732TIP3 H1 3770 8.967 1.993 4.058 -0.1158 -0.3763 -0.4755 15732TIP3 H2 3771 8.824 2.006 4.008 0.3366 0.5288 -1.5918 15733TIP3 OH2 3772 9.037 1.692 11.010 0.1955 -0.0192 0.0715 15733TIP3 H1 3773 9.126 1.655 11.009 0.3571 0.3513 -1.3658 15733TIP3 H2 3774 9.050 1.786 10.998 -0.3501 0.2052 1.1049 15734TIP3 OH2 3775 4.878 7.220 12.298 0.5249 -0.1512 0.5403 15734TIP3 H1 3776 4.969 7.210 12.326 0.1388 3.5108 4.0985 15734TIP3 H2 3777 4.883 7.281 12.224 0.9547 -0.6132 0.1752 15735TIP3 OH2 3778 0.063 9.197 2.513 0.1158 0.2960 0.0679 15735TIP3 H1 3779 0.002 9.249 2.564 1.4432 2.0059 -0.0041 15735TIP3 H2 3780 0.028 9.200 2.424 0.2537 1.2285 0.0354 15736TIP3 OH2 3781 1.470 5.350 8.812 -0.2649 0.0483 0.6060 15736TIP3 H1 3782 1.463 5.343 8.717 2.2544 0.0444 0.3550 15736TIP3 H2 3783 1.384 5.383 8.840 -1.4341 -0.9717 -1.5205 15737TIP3 OH2 3784 10.204 11.307 12.612 0.9601 -0.0164 0.2919 15737TIP3 H1 3785 10.234 11.398 12.601 -0.2299 0.3188 -0.3673 15737TIP3 H2 3786 10.162 11.306 12.698 1.6634 -0.1495 0.6391 15738TIP3 OH2 3787 5.044 9.625 10.512 0.0260 -0.4979 0.6985 15738TIP3 H1 3788 5.077 9.714 10.511 0.2458 -0.5494 -1.2030 15738TIP3 H2 3789 5.095 9.580 10.580 0.9531 0.4526 0.6460 15739TIP3 OH2 3790 3.139 10.623 8.780 -0.6855 -0.1467 0.2940 15739TIP3 H1 3791 3.074 10.684 8.744 -0.2047 0.0896 -0.2035 15739TIP3 H2 3792 3.212 10.627 8.717 0.2025 0.3044 1.3261 15740TIP3 OH2 3793 8.954 11.561 11.915 -0.6504 0.3293 -0.0866 15740TIP3 H1 3794 8.938 11.648 11.878 -0.1611 0.0415 -0.9802 15740TIP3 H2 3795 9.049 11.550 11.911 -0.6015 0.2173 1.0962 15741TIP3 OH2 3796 1.413 6.069 8.631 0.0550 0.0641 -0.3624 15741TIP3 H1 3797 1.336 6.056 8.576 0.2267 -1.7524 -0.2292 15741TIP3 H2 3798 1.488 6.062 8.571 0.1832 -0.3983 -0.1580 15742TIP3 OH2 3799 9.342 0.643 3.163 -0.4303 0.2680 0.1707 15742TIP3 H1 3800 9.377 0.601 3.085 -1.8731 -0.1934 -0.2501 15742TIP3 H2 3801 9.349 0.577 3.232 -3.3897 -1.0248 -0.6602 15743TIP3 OH2 3802 5.324 6.667 10.535 -0.3195 0.1168 0.2561 15743TIP3 H1 3803 5.407 6.633 10.502 0.2445 0.9101 0.8241 15743TIP3 H2 3804 5.343 6.758 10.559 -0.9458 -0.1273 1.8319 15744TIP3 OH2 3805 9.848 7.661 12.470 0.4468 -0.0681 -0.0678 15744TIP3 H1 3806 9.918 7.725 12.484 -0.6273 0.9829 0.7292 15744TIP3 H2 3807 9.893 7.577 12.459 1.9193 0.8827 -1.6415 15745TIP3 OH2 3808 4.723 6.796 12.860 -0.2708 -0.1991 0.3086 15745TIP3 H1 3809 4.645 6.815 12.807 -0.5193 0.0938 0.7653 15745TIP3 H2 3810 4.734 6.702 12.854 -1.2368 -0.3848 0.9968 15746TIP3 OH2 3811 4.854 6.797 1.242 0.2509 -0.3016 -0.3448 15746TIP3 H1 3812 4.845 6.890 1.221 1.8325 -0.0791 -0.1559 15746TIP3 H2 3813 4.895 6.758 1.165 -0.1563 -0.8033 -0.3155 15747TIP3 OH2 3814 5.119 0.986 2.726 0.0153 -0.1400 -0.0144 15747TIP3 H1 3815 5.184 0.930 2.769 1.0060 1.2080 0.3001 15747TIP3 H2 3816 5.164 1.020 2.649 -0.8620 -0.4102 -0.6691 15748TIP3 OH2 3817 10.240 1.216 2.567 -0.6244 0.2194 0.3220 15748TIP3 H1 3818 10.164 1.226 2.624 1.2527 -0.3261 3.0678 15748TIP3 H2 3819 10.230 1.129 2.529 -1.8046 0.5157 -0.1155 15749TIP3 OH2 3820 6.666 4.380 2.281 -0.0675 -0.1088 0.4286 15749TIP3 H1 3821 6.749 4.397 2.326 -1.0773 1.7576 1.6695 15749TIP3 H2 3822 6.599 4.410 2.342 -1.7435 -2.2560 -0.2375 15750TIP3 OH2 3823 10.492 7.520 11.998 -0.3053 -0.0681 -0.1065 15750TIP3 H1 3824 10.520 7.589 11.937 1.0498 -0.9250 -0.5192 15750TIP3 H2 3825 10.481 7.443 11.942 0.3862 -0.7246 0.6347 15751TIP3 OH2 3826 7.859 1.687 9.540 0.0776 -0.0995 0.1359 15751TIP3 H1 3827 7.955 1.687 9.546 0.1988 -1.2533 -1.1830 15751TIP3 H2 3828 7.832 1.613 9.594 -0.0500 0.0075 0.2195 15752TIP3 OH2 3829 4.815 8.338 12.070 0.2292 -0.0970 -0.0509 15752TIP3 H1 3830 4.805 8.243 12.068 0.4494 -0.1139 -1.2540 15752TIP3 H2 3831 4.863 8.359 11.989 0.6988 0.9787 0.4806 15753TIP3 OH2 3832 8.109 6.466 12.105 0.3036 -0.1850 -0.1877 15753TIP3 H1 3833 8.107 6.558 12.132 -3.1624 0.5541 -2.2915 15753TIP3 H2 3834 8.057 6.420 12.171 1.4605 -0.5676 0.4872 15754TIP3 OH2 3835 4.514 11.662 9.385 -0.0788 0.3241 0.1649 15754TIP3 H1 3836 4.525 11.656 9.480 -0.3058 1.0257 0.2484 15754TIP3 H2 3837 4.419 11.665 9.372 -0.0676 -0.4908 -0.1422 15755TIP3 OH2 3838 0.307 11.710 1.323 0.9661 -0.4344 0.2376 15755TIP3 H1 3839 0.284 11.673 1.237 0.0206 -0.1810 0.3713 15755TIP3 H2 3840 0.327 11.802 1.305 -3.0051 0.7115 0.7391 15756TIP3 OH2 3841 10.078 5.852 3.723 -0.4188 0.1274 -0.7205 15756TIP3 H1 3842 10.040 5.880 3.806 0.4497 -0.1352 -0.2265 15756TIP3 H2 3843 10.072 5.929 3.667 -0.6927 0.4118 -0.3077 15757TIP3 OH2 3844 7.010 1.157 12.690 0.4113 -0.0280 0.0409 15757TIP3 H1 3845 7.092 1.108 12.697 1.0319 1.1518 2.0462 15757TIP3 H2 3846 6.946 1.104 12.739 0.9205 0.7577 1.6354 15758TIP3 OH2 3847 0.260 1.481 2.619 0.0359 -0.0486 -0.0643 15758TIP3 H1 3848 0.268 1.576 2.625 0.4264 -0.1350 1.0883 15758TIP3 H2 3849 0.166 1.465 2.619 -0.0346 0.3463 -0.4627 15759TIP3 OH2 3850 1.998 1.953 10.765 0.5980 -0.1190 -0.1283 15759TIP3 H1 3851 2.061 1.884 10.787 -0.7846 -1.1393 0.8254 15759TIP3 H2 3852 1.954 1.921 10.686 0.0206 -0.3065 0.2614 15760TIP3 OH2 3853 2.775 7.439 2.971 0.0750 0.0609 -0.0325 15760TIP3 H1 3854 2.750 7.517 3.020 1.2496 1.0289 -0.8691 15760TIP3 H2 3855 2.809 7.378 3.036 -0.4880 0.4050 0.5882 15761TIP3 OH2 3856 7.823 7.308 8.211 0.4332 0.2236 0.0675 15761TIP3 H1 3857 7.909 7.322 8.250 -1.3893 -1.6292 5.6823 15761TIP3 H2 3858 7.839 7.252 8.135 4.1989 0.9610 0.1667 15762TIP3 OH2 3859 8.892 8.622 1.568 0.4697 -0.2961 0.4019 15762TIP3 H1 3860 8.893 8.681 1.493 0.0495 0.4173 0.9430 15762TIP3 H2 3861 8.958 8.658 1.628 0.4308 -0.5523 0.6036 15763TIP3 OH2 3862 6.802 9.189 1.795 -0.0259 0.1120 0.3610 15763TIP3 H1 3863 6.775 9.243 1.721 -0.9213 0.4829 0.9417 15763TIP3 H2 3864 6.826 9.105 1.756 -1.2973 0.0196 -0.2588 15764TIP3 OH2 3865 6.376 2.646 2.294 -0.2217 0.5191 0.2182 15764TIP3 H1 3866 6.406 2.731 2.327 0.7530 -0.0306 0.7670 15764TIP3 H2 3867 6.445 2.617 2.234 -0.4086 -0.0183 0.2548 15765TIP3 OH2 3868 10.007 8.434 4.657 0.0091 0.2856 0.6223 15765TIP3 H1 3869 9.920 8.393 4.659 -0.5618 1.2300 -1.5647 15765TIP3 H2 3870 9.993 8.516 4.609 2.3560 -0.2039 -1.0736 15766TIP3 OH2 3871 7.042 8.328 1.185 -0.1178 0.4124 -0.5198 15766TIP3 H1 3872 6.988 8.270 1.238 -1.9733 1.2845 -1.3618 15766TIP3 H2 3873 6.988 8.405 1.170 1.3265 1.3011 -1.5147 15767TIP3 OH2 3874 7.311 0.483 10.536 0.5347 -0.4098 -0.5770 15767TIP3 H1 3875 7.383 0.542 10.515 -1.2036 1.5151 -1.4827 15767TIP3 H2 3876 7.320 0.411 10.475 3.0277 -1.4844 0.9136 15768TIP3 OH2 3877 3.712 8.947 1.683 -0.0495 -0.6138 0.3299 15768TIP3 H1 3878 3.713 8.861 1.642 4.4889 -0.9435 0.6462 15768TIP3 H2 3879 3.719 8.930 1.777 0.3854 0.0565 0.4308 15769TIP3 OH2 3880 11.006 4.784 4.601 0.1693 0.0502 -0.1031 15769TIP3 H1 3881 10.974 4.869 4.572 0.3394 -0.3605 -1.5610 15769TIP3 H2 3882 10.932 4.725 4.586 0.1818 -0.1379 0.5461 15770TIP3 OH2 3883 4.279 4.346 2.392 0.7971 -0.0791 -0.4843 15770TIP3 H1 3884 4.236 4.308 2.469 -0.8091 0.6015 -1.0018 15770TIP3 H2 3885 4.371 4.325 2.403 0.9386 1.7692 2.6741 15771TIP3 OH2 3886 4.670 9.284 11.535 -0.3275 -0.6604 0.0156 15771TIP3 H1 3887 4.632 9.228 11.468 0.3117 -0.8534 -0.1985 15771TIP3 H2 3888 4.631 9.370 11.519 1.4445 -0.1403 -2.0660 15772TIP3 OH2 3889 3.853 0.462 11.655 -0.4228 -0.1583 0.1655 15772TIP3 H1 3890 3.916 0.499 11.593 -0.2152 1.0372 1.0589 15772TIP3 H2 3891 3.770 0.504 11.633 -0.2378 0.6922 1.0200 15773TIP3 OH2 3892 6.097 3.908 9.504 0.1857 -0.1447 -0.5717 15773TIP3 H1 3893 6.080 3.983 9.561 0.2388 0.1003 -0.8695 15773TIP3 H2 3894 6.191 3.911 9.488 0.0274 0.4461 -1.5432 15774TIP3 OH2 3895 7.868 10.920 3.547 -0.5390 -0.4259 -0.1609 15774TIP3 H1 3896 7.840 10.947 3.460 -1.2574 -0.3259 0.0969 15774TIP3 H2 3897 7.810 10.847 3.569 1.1930 -2.0720 -0.7459 15775TIP3 OH2 3898 0.791 3.177 10.149 -0.3873 -0.0988 0.5362 15775TIP3 H1 3899 0.873 3.206 10.190 -0.0401 -1.3957 0.8059 15775TIP3 H2 3900 0.799 3.203 10.057 1.2562 -1.9848 0.0816 15776TIP3 OH2 3901 3.045 9.766 11.137 -0.0999 -0.4091 0.5255 15776TIP3 H1 3902 3.027 9.834 11.073 -1.8732 -1.5771 -0.2994 15776TIP3 H2 3903 3.036 9.809 11.222 -1.7081 0.2968 0.0357 15777TIP3 OH2 3904 8.619 0.314 8.851 -0.1427 0.9179 0.0893 15777TIP3 H1 3905 8.660 0.338 8.768 0.9449 1.5638 0.7819 15777TIP3 H2 3906 8.628 0.393 8.906 -1.0318 0.5809 0.7516 15778TIP3 OH2 3907 3.358 6.254 11.811 -0.4267 0.3018 0.1599 15778TIP3 H1 3908 3.427 6.199 11.848 -1.8412 -1.0113 1.0182 15778TIP3 H2 3909 3.355 6.331 11.868 -2.5059 -1.6436 2.9803 15779TIP3 OH2 3910 6.148 0.087 8.521 0.4695 0.0006 0.0749 15779TIP3 H1 3911 6.060 0.122 8.508 0.3249 -0.5792 -0.5680 15779TIP3 H2 3912 6.171 0.048 8.437 2.1126 1.7921 -0.3851 15780TIP3 OH2 3913 11.324 10.402 2.308 -0.4008 0.4497 -0.0750 15780TIP3 H1 3914 11.236 10.381 2.275 -0.8278 1.2010 0.5461 15780TIP3 H2 3915 11.366 10.448 2.236 -0.6961 0.5271 -0.1993 15781TIP3 OH2 3916 6.386 9.561 9.516 -0.6948 0.3588 0.0105 15781TIP3 H1 3917 6.307 9.592 9.472 -1.4000 -0.8142 0.4138 15781TIP3 H2 3918 6.355 9.516 9.594 0.3544 -0.4096 0.0123 15782TIP3 OH2 3919 5.108 11.009 11.387 0.2367 0.8877 -0.6239 15782TIP3 H1 3920 5.201 11.022 11.367 1.1195 0.8684 2.8638 15782TIP3 H2 3921 5.084 11.084 11.441 -0.9744 -0.4214 0.7576 15783TIP3 OH2 3922 3.504 8.218 12.742 0.0826 0.3823 -0.0624 15783TIP3 H1 3923 3.558 8.286 12.702 -0.7825 2.3366 1.8939 15783TIP3 H2 3924 3.492 8.154 12.672 1.6220 1.8036 -1.7566 15784TIP3 OH2 3925 2.018 10.461 12.290 -0.3879 -0.1647 -0.0292 15784TIP3 H1 3926 2.080 10.390 12.276 0.7499 0.7782 0.0393 15784TIP3 H2 3927 2.029 10.485 12.382 0.8968 1.5360 -0.5600 15785TIP3 OH2 3928 6.276 9.786 0.684 0.0337 -0.2368 0.2419 15785TIP3 H1 3929 6.339 9.737 0.736 0.8729 2.0055 1.4835 15785TIP3 H2 3930 6.273 9.872 0.725 -1.9545 0.5214 -1.3379 15786TIP3 OH2 3931 3.939 10.262 0.831 -0.0031 0.0699 0.5462 15786TIP3 H1 3932 3.892 10.286 0.911 -0.4843 -2.0992 0.9524 15786TIP3 H2 3933 3.960 10.170 0.842 -0.6228 -0.4506 -2.1090 15787TIP3 OH2 3934 6.101 7.152 3.955 -0.4453 -0.4373 -0.3086 15787TIP3 H1 3935 6.071 7.219 3.893 1.0009 2.0557 1.4856 15787TIP3 H2 3936 6.122 7.077 3.900 -0.2321 1.2646 -2.7341 15788TIP3 OH2 3937 7.780 9.986 8.991 -0.3918 -0.1301 0.7166 15788TIP3 H1 3938 7.828 9.988 9.074 1.2334 -1.7911 -0.1081 15788TIP3 H2 3939 7.849 9.988 8.924 -1.5249 -1.3020 -0.5423 15789TIP3 OH2 3940 7.212 7.706 9.934 0.5707 -0.0748 0.6047 15789TIP3 H1 3941 7.241 7.759 10.008 -0.6115 -0.7967 1.6208 15789TIP3 H2 3942 7.219 7.764 9.858 -0.7131 1.5608 1.6697 15790TIP3 OH2 3943 0.450 11.503 4.086 0.0188 -0.3978 0.4132 15790TIP3 H1 3944 0.381 11.559 4.052 -1.0637 -2.1755 -0.4716 15790TIP3 H2 3945 0.460 11.530 4.177 -1.0555 0.6355 0.2530 15791TIP3 OH2 3946 2.318 10.808 12.129 -0.5453 -0.6797 -0.1474 15791TIP3 H1 3947 2.243 10.756 12.101 1.1451 -2.2882 -2.0931 15791TIP3 H2 3948 2.387 10.744 12.145 1.4218 0.8477 -1.8809 15792TIP3 OH2 3949 9.608 0.977 8.363 0.3856 0.8418 -0.5796 15792TIP3 H1 3950 9.677 0.995 8.299 1.3568 1.6538 0.6318 15792TIP3 H2 3951 9.533 1.028 8.334 -0.5698 -1.7274 -3.1589 15793TIP3 OH2 3952 7.902 10.368 9.218 0.0930 -0.3587 0.0902 15793TIP3 H1 3953 7.943 10.403 9.297 -1.7639 1.2602 0.4093 15793TIP3 H2 3954 7.948 10.286 9.202 1.1772 -0.2641 2.2888 15794TIP3 OH2 3955 9.147 3.332 0.021 -0.0066 0.5388 -0.1383 15794TIP3 H1 3956 9.144 3.237 0.018 2.0152 0.4473 -0.3091 15794TIP3 H2 3957 9.065 3.360 -0.020 -1.4658 -1.0961 1.4800 15795TIP3 OH2 3958 9.201 7.048 0.706 -0.2761 0.0537 -1.2662 15795TIP3 H1 3959 9.199 7.139 0.674 -0.3193 0.2219 -0.7956 15795TIP3 H2 3960 9.174 6.996 0.631 -1.2611 0.5149 -1.2544 15796TIP3 OH2 3961 10.348 5.460 1.291 0.3153 0.0094 0.1456 15796TIP3 H1 3962 10.353 5.468 1.386 0.1316 0.2578 0.1353 15796TIP3 H2 3963 10.361 5.367 1.274 -2.5968 -0.5947 0.6287 15797TIP3 OH2 3964 8.451 6.584 8.197 0.1469 0.5594 -0.9639 15797TIP3 H1 3965 8.375 6.545 8.240 1.4624 -0.6394 0.3846 15797TIP3 H2 3966 8.449 6.676 8.223 -0.2898 0.3093 -0.0878 15798TIP3 OH2 3967 9.262 10.925 11.590 0.5318 -0.7345 0.4635 15798TIP3 H1 3968 9.186 10.968 11.629 0.1110 0.6358 -1.7226 15798TIP3 H2 3969 9.236 10.833 11.583 -1.2776 -0.1801 -0.9127 15799TIP3 OH2 3970 0.896 5.348 12.568 0.1245 -0.5259 0.0329 15799TIP3 H1 3971 0.918 5.386 12.483 -0.6681 -0.2516 -0.0618 15799TIP3 H2 3972 0.886 5.255 12.552 0.2019 -0.5061 -0.1292 15800TIP3 OH2 3973 8.193 6.170 4.082 0.8038 -0.7082 0.4569 15800TIP3 H1 3974 8.269 6.203 4.033 1.5653 -1.1557 1.2941 15800TIP3 H2 3975 8.128 6.239 4.075 1.4795 -0.0890 0.1361 15801TIP3 OH2 3976 3.581 7.025 9.110 -0.0778 -0.5761 -0.2706 15801TIP3 H1 3977 3.572 7.052 9.018 -0.3347 -0.1474 -0.1202 15801TIP3 H2 3978 3.646 6.955 9.107 1.4027 0.7620 -0.5391 15802TIP3 OH2 3979 3.709 10.915 0.095 0.3387 -0.0486 -0.2878 15802TIP3 H1 3980 3.711 10.842 0.157 -0.7888 -0.2874 -0.5065 15802TIP3 H2 3981 3.766 10.888 0.023 0.0493 -0.6544 -0.2934 15803TIP3 OH2 3982 6.559 11.405 12.553 -1.0144 -0.1927 -0.7925 15803TIP3 H1 3983 6.500 11.348 12.602 -0.4749 -1.4469 -1.5393 15803TIP3 H2 3984 6.618 11.345 12.507 -0.0695 0.9897 -1.1901 15804TIP3 OH2 3985 1.913 11.149 8.595 0.0675 -0.5045 0.2746 15804TIP3 H1 3986 1.903 11.231 8.548 1.1435 0.4759 1.6701 15804TIP3 H2 3987 1.992 11.110 8.558 0.3453 -0.2257 0.5706 15805TIP3 OH2 3988 7.647 5.424 10.282 0.2534 -0.1162 -0.3802 15805TIP3 H1 3989 7.724 5.391 10.328 1.1586 0.4476 -1.4367 15805TIP3 H2 3990 7.657 5.519 10.282 0.1612 -0.0859 -1.4985 15806TIP3 OH2 3991 2.491 6.167 12.106 0.4624 0.0106 0.0603 15806TIP3 H1 3992 2.442 6.179 12.187 -0.5340 -0.9321 -0.3643 15806TIP3 H2 3993 2.518 6.075 12.107 0.6671 0.0540 -0.5469 15807TIP3 OH2 3994 10.211 2.832 10.975 -0.5757 0.1009 0.3332 15807TIP3 H1 3995 10.266 2.876 10.910 0.9233 -0.8885 0.8734 15807TIP3 H2 3996 10.157 2.771 10.923 0.1977 -0.2745 -0.0499 15808TIP3 OH2 3997 7.595 4.976 2.738 -0.2140 -0.2365 0.7632 15808TIP3 H1 3998 7.690 4.976 2.749 -0.2736 -2.0897 1.6909 15808TIP3 H2 3999 7.560 4.972 2.828 -1.1771 0.6079 0.4450 15809TIP3 OH2 4000 5.285 3.319 0.646 -0.2969 -0.3564 0.2238 15809TIP3 H1 4001 5.343 3.365 0.706 -0.7452 -0.0368 0.4221 15809TIP3 H2 4002 5.221 3.276 0.704 -1.8897 1.5204 -0.0709 15810TIP3 OH2 4003 2.652 10.398 4.422 0.7020 0.0067 -0.4963 15810TIP3 H1 4004 2.652 10.473 4.481 0.3497 -0.3936 0.0283 15810TIP3 H2 4005 2.687 10.326 4.475 0.1901 -0.4044 -0.7083 15811TIP3 OH2 4006 11.590 3.116 2.634 0.0933 -0.1369 0.3212 15811TIP3 H1 4007 11.681 3.088 2.644 0.2184 -0.1251 -0.6710 15811TIP3 H2 4008 11.596 3.205 2.598 -0.2764 -0.7112 -1.2637 15812TIP3 OH2 4009 1.792 1.086 0.407 0.1595 -0.7785 0.0674 15812TIP3 H1 4010 1.762 1.107 0.495 -1.9133 -1.9648 -0.2634 15812TIP3 H2 4011 1.791 0.990 0.404 0.3217 -0.7562 -1.1829 15813TIP3 OH2 4012 11.020 10.650 11.988 -0.2448 -0.2317 0.1744 15813TIP3 H1 4013 10.986 10.560 11.983 -0.6570 0.0029 -1.7421 15813TIP3 H2 4014 10.984 10.694 11.911 0.9820 1.2325 0.3984 15814TIP3 OH2 4015 6.179 5.649 11.844 -0.3916 -0.1355 0.3049 15814TIP3 H1 4016 6.186 5.575 11.904 -2.2190 -0.1573 0.5459 15814TIP3 H2 4017 6.130 5.615 11.769 -0.0640 0.4704 -0.1935 15815TIP3 OH2 4018 1.083 3.808 9.473 -0.0612 0.0045 -0.0111 15815TIP3 H1 4019 1.052 3.883 9.422 -1.1611 -1.3338 -1.4032 15815TIP3 H2 4020 1.126 3.751 9.408 -0.5237 -1.2373 0.7409 15816TIP3 OH2 4021 10.145 2.105 12.452 -0.6458 0.6054 0.0093 15816TIP3 H1 4022 10.082 2.104 12.524 -0.4625 -0.5028 0.1852 15816TIP3 H2 4023 10.101 2.057 12.382 0.1331 -0.5526 0.2813 15817TIP3 OH2 4024 9.656 9.759 2.617 -0.0224 0.3160 0.2268 15817TIP3 H1 4025 9.571 9.795 2.640 1.2266 1.3284 3.9862 15817TIP3 H2 4026 9.654 9.669 2.650 0.2297 0.1625 -0.1578 15818TIP3 OH2 4027 9.295 2.389 11.907 -0.2603 -0.1090 -0.3544 15818TIP3 H1 4028 9.358 2.443 11.954 1.0717 0.0239 -2.1842 15818TIP3 H2 4029 9.339 2.304 11.897 0.1043 0.2699 -2.4668 15819TIP3 OH2 4030 7.457 6.813 3.207 0.0368 -0.0949 -0.1645 15819TIP3 H1 4031 7.481 6.884 3.267 0.7657 0.0082 -0.5685 15819TIP3 H2 4032 7.533 6.755 3.207 0.0595 -0.0773 -1.0132 15820TIP3 OH2 4033 5.877 3.552 3.924 -0.4851 0.3030 0.6667 15820TIP3 H1 4034 5.971 3.533 3.921 -0.4651 0.1425 1.8528 15820TIP3 H2 4035 5.840 3.503 3.851 0.6124 2.0169 -1.1420 15821TIP3 OH2 4036 11.485 1.894 12.852 -0.1301 -0.2309 -0.0400 15821TIP3 H1 4037 11.450 1.805 12.849 -0.3899 -0.1113 -1.4861 15821TIP3 H2 4038 11.478 1.925 12.761 1.3584 0.7138 0.1370 15822TIP3 OH2 4039 11.873 4.446 12.139 -0.0206 -0.2620 -0.7401 15822TIP3 H1 4040 11.933 4.521 12.142 -0.9109 0.5388 -2.0679 15822TIP3 H2 4041 11.924 4.373 12.175 0.4704 1.2028 1.8198 15823TIP3 OH2 4042 5.432 9.141 0.106 -0.2259 0.1885 0.3772 15823TIP3 H1 4043 5.521 9.115 0.131 -0.7573 0.3345 2.5593 15823TIP3 H2 4044 5.387 9.058 0.090 -0.0374 0.0648 0.4756 15824TIP3 OH2 4045 6.409 11.070 9.386 -0.5149 0.4504 0.1201 15824TIP3 H1 4046 6.405 10.981 9.350 0.3843 0.6463 -0.5022 15824TIP3 H2 4047 6.406 11.058 9.481 -1.3169 -0.1800 0.0271 15825TIP3 OH2 4048 10.078 1.419 8.673 0.1809 0.3174 -0.0903 15825TIP3 H1 4049 10.150 1.357 8.686 0.3216 0.5936 0.5102 15825TIP3 H2 4050 10.000 1.373 8.705 0.5270 0.9931 1.9197 15826TIP3 OH2 4051 9.073 11.317 10.030 0.5082 -0.6301 -0.0712 15826TIP3 H1 4052 8.993 11.369 10.027 1.3738 0.6878 -2.2196 15826TIP3 H2 4053 9.048 11.238 10.079 -1.2187 1.0949 2.0361 15827TIP3 OH2 4054 10.618 3.794 1.690 1.2063 -0.0143 -0.2839 15827TIP3 H1 4055 10.632 3.773 1.782 -1.3732 1.2596 0.5019 15827TIP3 H2 4056 10.584 3.714 1.651 -1.4395 0.4140 0.8998 15828TIP3 OH2 4057 1.217 5.511 2.604 0.6779 -0.2607 -0.1533 15828TIP3 H1 4058 1.281 5.511 2.676 1.0086 1.5423 -0.3977 15828TIP3 H2 4059 1.249 5.446 2.543 1.2666 -0.6922 0.6028 15829TIP3 OH2 4060 10.268 8.766 3.503 -0.1404 0.0903 0.1497 15829TIP3 H1 4061 10.316 8.686 3.482 -2.3905 -1.7754 1.5988 15829TIP3 H2 4062 10.272 8.772 3.598 -1.0409 1.0085 0.1491 15830TIP3 OH2 4063 4.675 7.805 12.370 -0.0473 0.1365 0.1591 15830TIP3 H1 4064 4.586 7.790 12.399 -0.3576 2.8817 0.8607 15830TIP3 H2 4065 4.666 7.855 12.289 0.8179 1.1978 0.6897 15831TIP3 OH2 4066 11.653 11.705 4.018 -0.1819 0.3820 -0.2092 15831TIP3 H1 4067 11.644 11.706 4.114 0.5594 -0.4782 -0.1103 15831TIP3 H2 4068 11.737 11.748 4.002 -0.2171 0.3600 -0.4521 15832TIP3 OH2 4069 0.804 10.733 12.749 -1.4003 0.3433 0.2711 15832TIP3 H1 4070 0.758 10.758 12.829 -1.6953 2.1814 -0.4219 15832TIP3 H2 4071 0.869 10.802 12.736 0.8909 -1.6023 0.6259 15833TIP3 OH2 4072 9.168 6.769 12.585 -0.5702 -0.5129 0.2515 15833TIP3 H1 4073 9.147 6.801 12.498 0.4918 -0.8048 -0.1313 15833TIP3 H2 4074 9.242 6.823 12.613 -1.5697 0.3106 1.4292 15834TIP3 OH2 4075 7.150 8.859 12.537 -0.0424 0.3195 -0.0646 15834TIP3 H1 4076 7.222 8.886 12.481 0.9786 1.1827 1.5871 15834TIP3 H2 4077 7.179 8.777 12.577 -1.1818 -0.8262 -1.5004 15835TIP3 OH2 4078 4.836 2.860 11.637 -0.5957 0.3060 0.0210 15835TIP3 H1 4079 4.843 2.898 11.550 -1.0157 1.4549 0.4627 15835TIP3 H2 4080 4.910 2.898 11.685 -0.3657 -0.3216 0.1630 15836TIP3 OH2 4081 3.240 5.235 4.320 0.2556 -0.0521 -0.3271 15836TIP3 H1 4082 3.179 5.301 4.353 -0.0310 -0.1248 -0.7038 15836TIP3 H2 4083 3.213 5.154 4.362 -0.2468 -0.1868 -0.8959 15837TIP3 OH2 4084 4.067 0.321 8.010 -0.0373 0.6577 -0.0086 15837TIP3 H1 4085 4.029 0.392 8.062 1.1112 1.7628 -0.6428 15837TIP3 H2 4086 4.103 0.364 7.933 1.0054 -0.5707 -0.2389 15838TIP3 OH2 4087 4.083 0.925 3.025 0.4885 0.1082 -0.0305 15838TIP3 H1 4088 4.164 0.921 3.077 -0.3845 0.3706 1.3983 15838TIP3 H2 4089 4.050 0.836 3.026 0.3402 0.1648 0.0741 15839TIP3 OH2 4090 8.767 10.508 12.240 0.5414 0.0838 0.7729 15839TIP3 H1 4091 8.716 10.511 12.159 0.6188 1.0040 0.7486 15839TIP3 H2 4092 8.702 10.514 12.310 0.5049 -0.3483 0.7853 15840TIP3 OH2 4093 4.122 10.031 0.713 -0.0607 -0.0771 -0.1749 15840TIP3 H1 4094 4.171 10.094 0.767 -2.1588 1.9505 -0.5078 15840TIP3 H2 4095 4.123 9.950 0.765 0.8039 0.8432 1.3297 15841TIP3 OH2 4096 6.784 3.578 11.165 0.0639 -0.5902 -0.0919 15841TIP3 H1 4097 6.762 3.513 11.232 -0.0410 -1.2909 -0.7833 15841TIP3 H2 4098 6.717 3.645 11.173 0.9374 0.1572 1.5440 15842TIP3 OH2 4099 5.678 5.686 2.133 0.0360 -0.0851 -0.5424 15842TIP3 H1 4100 5.754 5.707 2.188 -0.4723 0.2583 0.0511 15842TIP3 H2 4101 5.605 5.684 2.195 -0.4546 -0.2960 -1.1251 15843TIP3 OH2 4102 2.596 10.388 9.942 -0.8249 0.5816 0.0946 15843TIP3 H1 4103 2.576 10.311 9.890 -0.3675 0.8582 -0.5031 15843TIP3 H2 4104 2.558 10.369 10.028 -0.5403 -0.3943 0.0188 15844TIP3 OH2 4105 6.341 9.042 3.588 -0.1384 0.9871 0.0423 15844TIP3 H1 4106 6.345 8.947 3.594 -3.3768 0.7642 1.0302 15844TIP3 H2 4107 6.394 9.065 3.512 0.7994 -1.5708 -0.1458 15845TIP3 OH2 4108 9.432 10.849 11.949 -0.4436 -0.0760 -0.3361 15845TIP3 H1 4109 9.500 10.895 11.999 0.5736 -1.6420 -0.2177 15845TIP3 H2 4110 9.474 10.830 11.865 0.2739 -3.3379 0.6208 15846TIP3 OH2 4111 1.606 9.161 12.856 0.1059 -0.7354 -0.2407 15846TIP3 H1 4112 1.528 9.174 12.803 1.1382 -0.6408 -1.8066 15846TIP3 H2 4113 1.652 9.245 12.854 1.0731 -1.2493 -0.7715 15847TIP3 OH2 4114 6.301 10.368 0.911 0.5345 0.1262 -0.4842 15847TIP3 H1 4115 6.245 10.339 0.983 -0.1167 -0.7799 -1.3273 15847TIP3 H2 4116 6.379 10.313 0.918 1.1957 1.1526 0.4833 15848TIP3 OH2 4117 8.160 9.411 1.322 -0.0533 0.7749 -0.6817 15848TIP3 H1 4118 8.173 9.456 1.405 -2.7355 -1.1851 0.9132 15848TIP3 H2 4119 8.194 9.323 1.336 0.4657 0.7207 -2.0685 15849TIP3 OH2 4120 8.620 3.421 2.063 -0.6777 0.1752 0.2832 15849TIP3 H1 4121 8.546 3.383 2.016 0.2946 -0.8500 -0.4635 15849TIP3 H2 4122 8.580 3.469 2.136 -2.1584 1.0458 -1.0574 15850TIP3 OH2 4123 6.660 3.574 0.210 -0.0741 -0.2090 0.0439 15850TIP3 H1 4124 6.715 3.638 0.164 0.3728 -0.2981 0.4342 15850TIP3 H2 4125 6.705 3.561 0.294 -0.8436 -0.0817 0.4846 15851TIP3 OH2 4126 5.329 4.196 10.809 -0.1813 0.0294 0.3152 15851TIP3 H1 4127 5.361 4.285 10.791 0.4007 0.5400 3.2558 15851TIP3 H2 4128 5.321 4.193 10.905 -0.4937 -3.0141 0.2883 15852TIP3 OH2 4129 7.087 0.594 9.096 0.3833 -0.3197 -0.1068 15852TIP3 H1 4130 7.046 0.627 9.016 2.0782 0.7454 -0.5727 15852TIP3 H2 4131 7.017 0.599 9.162 -0.1165 1.9398 -0.7411 15853TIP3 OH2 4132 4.107 2.503 11.025 -0.3885 -0.1094 -0.2305 15853TIP3 H1 4133 4.176 2.445 10.992 -3.0234 -4.7080 1.3319 15853TIP3 H2 4134 4.135 2.526 11.113 0.3698 0.3806 -0.5949 15854TIP3 OH2 4135 4.686 9.673 9.573 0.2330 0.2063 -0.0182 15854TIP3 H1 4136 4.750 9.743 9.585 -0.3419 0.8176 -0.3841 15854TIP3 H2 4137 4.615 9.695 9.634 -0.0906 0.1149 -0.3574 15855TIP3 OH2 4138 7.447 10.205 0.108 0.3636 -0.0908 0.0168 15855TIP3 H1 4139 7.516 10.199 0.174 0.9347 -1.5651 -0.6691 15855TIP3 H2 4140 7.482 10.267 0.043 -0.1930 1.3489 1.0456 15856TIP3 OH2 4141 6.697 3.540 9.625 -0.5928 0.9091 0.0373 15856TIP3 H1 4142 6.773 3.574 9.671 0.1355 0.3328 -0.7125 15856TIP3 H2 4143 6.721 3.544 9.532 -1.2606 0.2183 -0.1790 15857TIP3 OH2 4144 3.030 1.752 3.652 0.5121 0.6113 -0.1317 15857TIP3 H1 4145 3.081 1.780 3.728 -2.3404 2.0358 1.3974 15857TIP3 H2 4146 3.032 1.828 3.593 1.2643 0.1397 -0.7429 15858TIP3 OH2 4147 6.202 0.854 3.836 0.5350 -0.3198 0.4036 15858TIP3 H1 4148 6.227 0.784 3.775 2.4164 0.9589 -0.4228 15858TIP3 H2 4149 6.285 0.882 3.875 -0.0219 1.9670 0.0970 15859TIP3 OH2 4150 10.113 3.123 0.190 -0.3463 0.0215 0.5427 15859TIP3 H1 4151 10.083 3.044 0.235 1.0206 -0.2202 1.0994 15859TIP3 H2 4152 10.181 3.092 0.130 -1.0880 0.5507 -0.6043 15860TIP3 OH2 4153 1.200 8.585 0.494 -0.0072 -0.1557 0.1157 15860TIP3 H1 4154 1.186 8.672 0.531 0.3909 0.0107 -0.1117 15860TIP3 H2 4155 1.278 8.595 0.439 1.1369 -1.0841 1.4907 15861TIP3 OH2 4156 7.743 4.122 3.133 0.0940 -0.6382 -0.1103 15861TIP3 H1 4157 7.837 4.134 3.135 0.4747 -3.1298 1.3481 15861TIP3 H2 4158 7.729 4.049 3.072 -0.7510 -1.0296 0.5158 15862TIP3 OH2 4159 10.335 6.253 8.862 0.4330 0.3772 0.1764 15862TIP3 H1 4160 10.275 6.192 8.820 2.2565 0.7344 -3.2486 15862TIP3 H2 4161 10.377 6.202 8.931 -1.6926 -0.6408 0.8054 15863TIP3 OH2 4162 10.247 0.870 9.308 0.1457 -0.6819 0.6622 15863TIP3 H1 4163 10.295 0.925 9.247 -1.1849 -1.4967 -1.1978 15863TIP3 H2 4164 10.179 0.927 9.343 2.1134 0.3801 3.0581 15864TIP3 OH2 4165 4.035 10.516 3.511 0.0968 -0.9710 -0.1645 15864TIP3 H1 4166 3.995 10.601 3.527 0.8385 -0.8674 1.2157 15864TIP3 H2 4167 4.020 10.500 3.417 -1.2847 0.0170 -0.1369 15865TIP3 OH2 4168 3.676 6.703 2.374 -0.5195 -0.4535 0.0073 15865TIP3 H1 4169 3.657 6.609 2.377 -0.8877 -0.3893 3.0667 15865TIP3 H2 4170 3.627 6.740 2.448 0.2409 2.0437 -0.6266 15866TIP3 OH2 4171 5.724 10.878 10.165 -0.4521 0.0013 -0.2743 15866TIP3 H1 4172 5.767 10.962 10.147 -0.9428 0.1836 -0.5980 15866TIP3 H2 4173 5.631 10.898 10.163 -0.7724 -1.1493 -3.7121 15867TIP3 OH2 4174 2.520 4.083 0.147 0.5016 0.8026 -0.3874 15867TIP3 H1 4175 2.537 4.171 0.113 2.4009 0.5407 -0.1988 15867TIP3 H2 4176 2.606 4.042 0.152 -0.4030 -1.3250 -1.1029 15868TIP3 OH2 4177 3.600 5.969 3.160 -0.1882 1.0184 0.9210 15868TIP3 H1 4178 3.623 6.060 3.182 -1.0338 1.2899 0.7493 15868TIP3 H2 4179 3.581 5.972 3.066 0.8364 0.4292 0.6954 15869TIP3 OH2 4180 6.873 11.572 0.884 -0.2278 -0.3134 -0.5679 15869TIP3 H1 4181 6.864 11.488 0.839 -2.4452 -0.7849 0.6172 15869TIP3 H2 4182 6.873 11.549 0.977 1.4478 0.8604 -0.2338 15870TIP3 OH2 4183 9.618 5.871 12.025 0.2007 0.2196 0.3728 15870TIP3 H1 4184 9.528 5.856 11.996 -0.2299 0.7391 1.3926 15870TIP3 H2 4185 9.655 5.783 12.036 0.1045 0.0058 -0.8559 15871TIP3 OH2 4186 11.097 10.236 11.926 -0.5148 0.4223 -0.8417 15871TIP3 H1 4187 11.046 10.178 11.982 -0.0737 1.8483 1.1631 15871TIP3 H2 4188 11.160 10.178 11.882 -0.0976 -0.6546 1.0732 15872TIP3 OH2 4189 6.033 2.093 9.963 0.4852 0.6408 0.7044 15872TIP3 H1 4190 6.045 2.169 10.019 1.9439 -0.4963 2.0527 15872TIP3 H2 4191 6.090 2.026 10.001 1.4211 -0.2742 -2.0286 15873TIP3 OH2 4192 9.269 9.607 4.289 -0.0381 -1.4356 0.0450 15873TIP3 H1 4193 9.256 9.588 4.382 0.3037 -0.7039 0.2574 15873TIP3 H2 4194 9.342 9.669 4.288 -1.7434 0.6896 -0.4856 15874TIP3 OH2 4195 1.426 1.540 2.625 -0.2262 0.1470 -0.3354 15874TIP3 H1 4196 1.506 1.542 2.677 -1.2630 -0.6638 1.3733 15874TIP3 H2 4197 1.355 1.537 2.690 -1.7303 2.0663 -1.7632 15875TIP3 OH2 4198 9.468 4.918 8.784 -0.5966 0.7229 -0.4503 15875TIP3 H1 4199 9.539 4.855 8.785 1.8467 3.2689 0.2451 15875TIP3 H2 4200 9.461 4.946 8.693 -2.7196 -1.4772 -1.0580 15876TIP3 OH2 4201 4.935 11.358 9.540 -0.9099 -0.0775 -0.1877 15876TIP3 H1 4202 4.842 11.336 9.549 -0.3645 -2.1154 1.1641 15876TIP3 H2 4203 4.979 11.304 9.606 1.5100 -1.0799 -2.4446 15877TIP3 OH2 4204 8.909 9.492 2.194 -0.1571 0.1263 -0.4152 15877TIP3 H1 4205 8.938 9.496 2.285 0.4820 -0.7808 -0.5729 15877TIP3 H2 4206 8.827 9.541 2.193 -0.5685 -0.5135 0.8079 15878TIP3 OH2 4207 2.205 5.916 11.105 -0.3002 -0.0896 -0.5492 15878TIP3 H1 4208 2.130 5.859 11.115 1.0280 -1.5746 1.7458 15878TIP3 H2 4209 2.213 5.929 11.010 -2.0752 -1.7235 -0.9707 15879TIP3 OH2 4210 1.700 7.401 10.915 -0.0698 -0.5163 -0.4132 15879TIP3 H1 4211 1.632 7.455 10.956 0.1744 -0.4481 -0.0952 15879TIP3 H2 4212 1.762 7.383 10.985 1.5376 1.4924 -1.2212 15880TIP3 OH2 4213 11.345 7.837 4.255 0.3906 -0.2769 -0.1254 15880TIP3 H1 4214 11.317 7.862 4.166 -3.2828 -2.8864 0.0579 15880TIP3 H2 4215 11.307 7.904 4.312 -2.6780 -1.8009 -0.1992 15881TIP3 OH2 4216 9.754 5.066 8.153 -0.1523 0.1090 0.0939 15881TIP3 H1 4217 9.763 5.141 8.213 0.0233 -0.3639 0.6717 15881TIP3 H2 4218 9.799 5.094 8.073 1.9822 -0.2174 1.1005 15882TIP3 OH2 4219 10.138 6.441 8.743 0.0250 0.2967 -0.8035 15882TIP3 H1 4220 10.101 6.424 8.656 -0.0826 0.4074 -0.7798 15882TIP3 H2 4221 10.213 6.382 8.749 2.0041 2.4695 -2.2402 15883TIP3 OH2 4222 6.509 9.596 0.035 0.3465 -0.4110 0.0753 15883TIP3 H1 4223 6.424 9.567 0.003 -0.9385 -0.2178 2.9835 15883TIP3 H2 4224 6.520 9.683 -0.002 -1.3204 0.0490 0.5583 15884TIP3 OH2 4225 11.288 4.212 9.470 0.2330 0.3688 0.2390 15884TIP3 H1 4226 11.352 4.263 9.421 -0.2358 -0.3752 -1.1953 15884TIP3 H2 4227 11.227 4.179 9.404 -1.2959 0.5619 1.5002 15885TIP3 OH2 4228 9.067 9.125 4.074 0.5127 -0.1452 -0.0448 15885TIP3 H1 4229 9.048 9.214 4.042 -0.1919 -0.3468 -0.2130 15885TIP3 H2 4230 9.159 9.128 4.099 1.6472 -0.3804 -3.6152 15886TIP3 OH2 4231 2.978 6.434 8.952 -0.9270 -0.0696 -0.6474 15886TIP3 H1 4232 3.021 6.349 8.942 -1.0522 0.0139 -2.0863 15886TIP3 H2 4233 3.045 6.489 8.993 -0.7313 -0.7627 -0.0055 15887TIP3 OH2 4234 8.124 7.865 3.930 0.1906 -0.0715 -0.1407 15887TIP3 H1 4235 8.082 7.920 3.997 -1.2858 -0.3638 -0.7889 15887TIP3 H2 4236 8.052 7.834 3.876 1.3766 0.3649 -2.0520 15888TIP3 OH2 4237 10.590 5.823 3.109 0.9112 -0.0150 0.2831 15888TIP3 H1 4238 10.670 5.876 3.116 0.2545 1.1141 -0.4134 15888TIP3 H2 4239 10.578 5.810 3.015 -0.3355 0.8207 0.3017 15889TIP3 OH2 4240 0.314 4.751 0.485 0.4547 0.0765 0.1562 15889TIP3 H1 4241 0.272 4.803 0.554 0.6241 -0.7352 0.8974 15889TIP3 H2 4242 0.402 4.787 0.478 1.1116 -1.0845 1.7995 15890TIP3 OH2 4243 3.665 4.756 2.219 0.4602 -0.3807 -0.2630 15890TIP3 H1 4244 3.727 4.684 2.231 1.1254 0.2372 0.0204 15890TIP3 H2 4245 3.711 4.833 2.251 -0.9601 -0.1299 1.3087 15891TIP3 OH2 4246 9.988 10.415 2.836 -0.6163 0.4097 -0.1734 15891TIP3 H1 4247 9.990 10.390 2.744 -0.1638 0.6827 -0.2400 15891TIP3 H2 4248 10.070 10.462 2.850 0.2681 -1.3328 0.8494 15892TIP3 OH2 4249 1.449 0.792 0.531 0.1886 -0.3083 0.4014 15892TIP3 H1 4250 1.472 0.798 0.438 1.8656 -1.9602 0.6427 15892TIP3 H2 4251 1.406 0.707 0.539 0.1892 -0.2451 1.1404 15893TIP3 OH2 4252 11.181 2.191 1.783 0.7885 -0.3375 0.3055 15893TIP3 H1 4253 11.234 2.188 1.862 0.8932 1.0781 0.3119 15893TIP3 H2 4254 11.091 2.200 1.815 0.5951 -1.9215 0.2796 15894TIP3 OH2 4255 3.951 1.013 8.204 0.2777 0.5306 0.4562 15894TIP3 H1 4256 3.946 1.106 8.183 0.1561 0.0556 -1.8530 15894TIP3 H2 4257 3.903 0.969 8.133 2.0372 -1.4259 0.3811 15895TIP3 OH2 4258 6.476 11.495 12.255 0.5092 0.1696 -0.8788 15895TIP3 H1 4259 6.529 11.525 12.329 0.2853 0.1372 -0.7032 15895TIP3 H2 4260 6.517 11.413 12.228 1.1521 0.6456 -1.3887 15896TIP3 OH2 4261 10.513 1.708 10.059 -0.0385 0.2134 0.3893 15896TIP3 H1 4262 10.545 1.722 10.149 0.4206 0.9574 0.1231 15896TIP3 H2 4263 10.543 1.620 10.036 0.6357 0.3694 0.6450 15897TIP3 OH2 4264 10.614 9.494 11.554 -0.0463 0.1547 0.2287 15897TIP3 H1 4265 10.537 9.526 11.603 0.0070 0.9729 -0.2118 15897TIP3 H2 4266 10.628 9.559 11.486 0.9478 -0.0783 0.1966 15898TIP3 OH2 4267 7.309 11.093 9.940 -0.1133 0.6290 0.5491 15898TIP3 H1 4268 7.295 11.149 9.864 -2.0482 1.4606 1.4617 15898TIP3 H2 4269 7.361 11.020 9.906 -0.4600 1.2462 -1.4507 15899TIP3 OH2 4270 3.035 0.531 9.816 0.1521 0.1196 -0.6598 15899TIP3 H1 4271 3.021 0.472 9.741 0.0636 -0.8594 0.1075 15899TIP3 H2 4272 3.082 0.478 9.880 -0.8090 0.5662 0.4572 15900TIP3 OH2 4273 8.437 1.517 0.631 0.2760 0.1458 0.3867 15900TIP3 H1 4274 8.519 1.471 0.652 -0.0200 -1.0542 -0.9518 15900TIP3 H2 4275 8.378 1.495 0.703 -0.1549 -2.3871 -0.6771 15901TIP3 OH2 4276 10.198 5.538 4.086 0.1864 0.4295 0.5294 15901TIP3 H1 4277 10.161 5.590 4.015 -0.6955 -0.2435 0.4922 15901TIP3 H2 4278 10.285 5.576 4.100 0.0322 1.1231 -0.3174 15902TIP3 OH2 4279 1.303 8.350 12.815 0.0202 0.8060 0.0441 15902TIP3 H1 4280 1.277 8.373 12.726 0.6107 -0.3284 -0.4436 15902TIP3 H2 4281 1.366 8.417 12.840 -0.8018 1.6386 -0.0373 15903TIP3 OH2 4282 7.966 9.966 10.930 -0.6657 0.1916 -0.2371 15903TIP3 H1 4283 7.873 9.985 10.931 -0.6212 0.3868 0.4865 15903TIP3 H2 4284 7.991 9.970 10.837 -1.4072 -0.0449 -0.4510 15904TIP3 OH2 4285 11.519 3.812 1.979 0.1197 -0.1236 0.2143 15904TIP3 H1 4286 11.613 3.806 1.998 0.8185 0.1345 -2.6999 15904TIP3 H2 4287 11.499 3.905 1.992 0.1653 -0.2254 1.1105 15905TIP3 OH2 4288 6.979 5.054 9.132 0.2852 -0.7584 0.3223 15905TIP3 H1 4289 7.033 5.046 9.211 0.4799 0.5938 0.3615 15905TIP3 H2 4290 6.992 4.972 9.085 0.6646 -1.3325 1.3883 15906TIP3 OH2 4291 0.706 9.479 2.315 -0.0059 -0.1390 0.1351 15906TIP3 H1 4292 0.769 9.516 2.253 0.1643 -0.0653 0.3559 15906TIP3 H2 4293 0.728 9.518 2.399 -1.1845 0.9176 -0.0191 15907TIP3 OH2 4294 1.911 7.185 9.989 -0.5144 -0.2576 0.0879 15907TIP3 H1 4295 1.865 7.216 9.912 -0.4462 -1.2295 -0.3604 15907TIP3 H2 4296 2.002 7.211 9.975 -0.7296 0.7306 0.4757 15908TIP3 OH2 4297 1.777 4.232 0.428 -0.1394 0.2719 0.1167 15908TIP3 H1 4298 1.863 4.203 0.398 -0.4482 -0.0212 -0.5096 15908TIP3 H2 4299 1.716 4.202 0.360 -1.0369 -1.4592 1.6174 15909TIP3 OH2 4300 5.987 9.831 1.989 -0.2822 0.0143 0.8422 15909TIP3 H1 4301 5.949 9.889 1.923 1.1471 0.3532 0.2798 15909TIP3 H2 4302 5.917 9.770 2.010 -0.2501 -1.3145 -2.3900 15910TIP3 OH2 4303 5.498 11.025 3.786 0.2065 -0.0413 0.5558 15910TIP3 H1 4304 5.561 11.078 3.737 1.7086 -0.3700 2.0536 15910TIP3 H2 4305 5.413 11.054 3.754 1.0744 0.7852 -1.1652 15911TIP3 OH2 4306 11.874 1.741 12.382 0.2363 0.4316 -0.1493 15911TIP3 H1 4307 11.928 1.794 12.323 1.0174 -1.3358 -1.1020 15911TIP3 H2 4308 11.812 1.696 12.325 -0.9466 0.8977 0.7301 15912TIP3 OH2 4309 2.852 0.652 10.804 0.5757 -0.3813 0.4263 15912TIP3 H1 4310 2.807 0.578 10.764 0.1130 0.0087 0.2065 15912TIP3 H2 4311 2.817 0.656 10.893 0.7169 -0.5224 0.4883 15913TIP3 OH2 4312 8.907 11.909 9.553 0.1331 -0.0665 1.0535 15913TIP3 H1 4313 8.815 11.888 9.534 0.2860 1.2670 -1.7481 15913TIP3 H2 4314 8.954 11.828 9.535 -0.3989 -0.5146 1.6385 15914TIP3 OH2 4315 4.348 11.468 2.151 0.7050 -0.3424 -0.5862 15914TIP3 H1 4316 4.263 11.505 2.129 0.5061 -1.0188 -0.9589 15914TIP3 H2 4317 4.342 11.376 2.126 1.9948 -0.1056 -1.9307 15915TIP3 OH2 4318 10.349 0.827 5.080 -0.0278 -0.2174 -0.6707 15915TIP3 H1 4319 10.315 0.893 5.020 1.2405 0.4951 -0.6383 15915TIP3 H2 4320 10.307 0.745 5.053 -2.5892 0.7575 0.0764 15916TIP3 OH2 4321 11.142 7.142 12.521 -0.2744 0.5175 0.2166 15916TIP3 H1 4322 11.163 7.096 12.602 1.7884 1.4120 0.2376 15916TIP3 H2 4323 11.075 7.206 12.546 -0.2776 0.2122 1.0200 15917TIP3 OH2 4324 8.152 1.548 8.481 0.0620 0.0029 -0.2781 15917TIP3 H1 4325 8.087 1.549 8.410 0.2774 -0.3957 -0.4822 15917TIP3 H2 4326 8.226 1.597 8.447 0.3894 -0.6627 -0.5478 15918TIP3 OH2 4327 2.186 2.663 11.072 -0.0636 0.0226 0.2692 15918TIP3 H1 4328 2.272 2.648 11.032 0.6500 0.0713 1.7067 15918TIP3 H2 4329 2.149 2.736 11.023 -0.6175 -1.8671 -2.3448 15919TIP3 OH2 4330 4.575 4.777 9.506 0.0402 -0.4140 0.4683 15919TIP3 H1 4331 4.658 4.812 9.540 0.3789 -1.0392 0.2912 15919TIP3 H2 4332 4.593 4.685 9.486 -0.1866 -0.1375 -1.2194 15920TIP3 OH2 4333 3.514 4.150 9.515 -0.7252 -0.1322 -0.4161 15920TIP3 H1 4334 3.583 4.084 9.523 0.4266 1.1930 1.1657 15920TIP3 H2 4335 3.436 4.107 9.551 -0.3821 -1.1361 -0.8231 15921TIP3 OH2 4336 11.022 10.122 9.295 0.4108 0.0825 0.0705 15921TIP3 H1 4337 10.961 10.176 9.244 2.0770 0.4013 -1.6464 15921TIP3 H2 4338 11.055 10.182 9.362 0.4157 0.5101 -0.3080 15922TIP3 OH2 4339 1.446 10.447 11.966 -0.0772 0.1039 -0.2504 15922TIP3 H1 4340 1.508 10.428 11.896 -0.3067 0.1436 -0.4681 15922TIP3 H2 4341 1.479 10.526 12.007 -0.2030 0.3572 -0.6285 15923TIP3 OH2 4342 5.173 11.694 1.498 -0.5715 -0.4399 -0.7862 15923TIP3 H1 4343 5.266 11.701 1.478 0.1670 -0.8630 2.0649 15923TIP3 H2 4344 5.132 11.762 1.444 1.2835 -0.5545 -2.4536 15924TIP3 OH2 4345 4.049 2.935 3.849 0.0428 -0.2589 -0.2827 15924TIP3 H1 4346 4.137 2.930 3.888 -1.0625 0.3380 2.5095 15924TIP3 H2 4347 4.061 2.988 3.771 2.0520 0.6293 0.5507 15925TIP3 OH2 4348 4.768 0.437 12.498 -0.8593 -0.2582 0.2801 15925TIP3 H1 4349 4.805 0.523 12.521 0.1698 -0.1777 -1.4736 15925TIP3 H2 4350 4.842 0.377 12.506 -1.1058 -0.6445 -0.3210 15926TIP3 OH2 4351 6.104 11.844 11.342 0.1240 1.0050 0.2947 15926TIP3 H1 4352 6.105 11.771 11.404 -0.9791 -0.9642 -1.8929 15926TIP3 H2 4353 6.023 11.892 11.362 0.5612 1.3377 1.3503 15927TIP3 OH2 4354 6.494 6.950 0.893 0.0579 -0.2221 0.1981 15927TIP3 H1 4355 6.420 6.911 0.846 0.8904 -1.7593 0.0907 15927TIP3 H2 4356 6.459 6.972 0.979 -1.0689 1.1222 -0.5592 15928TIP3 OH2 4357 5.595 1.637 0.250 -0.0126 -0.0149 0.4079 15928TIP3 H1 4358 5.631 1.560 0.206 0.9362 -0.0709 1.2426 15928TIP3 H2 4359 5.503 1.637 0.226 -0.2223 -1.8816 1.0146 15929TIP3 OH2 4360 11.155 5.565 8.900 -0.2877 0.5960 0.1682 15929TIP3 H1 4361 11.103 5.484 8.896 1.7471 -0.8643 1.2740 15929TIP3 H2 4362 11.098 5.632 8.862 -2.1630 -1.2899 -0.5603 15930TIP3 OH2 4363 6.974 11.313 3.158 0.2544 -0.3499 -1.0158 15930TIP3 H1 4364 7.010 11.307 3.069 -0.9216 -0.1104 -1.5367 15930TIP3 H2 4365 6.952 11.406 3.168 0.0750 -0.4362 -0.5977 15931TIP3 OH2 4366 6.311 11.391 0.687 -0.0623 -0.4359 -0.1206 15931TIP3 H1 4367 6.263 11.450 0.744 0.0630 -0.1555 -0.3029 15931TIP3 H2 4368 6.294 11.303 0.722 -0.7483 -0.3412 -0.2173 15932TIP3 OH2 4369 6.925 8.673 9.476 -0.2353 0.2167 -0.2145 15932TIP3 H1 4370 6.873 8.710 9.405 0.6540 1.7213 -0.1240 15932TIP3 H2 4371 6.949 8.749 9.530 2.7276 -0.2474 -0.7127 15933TIP3 OH2 4372 10.926 2.857 4.502 0.0261 0.0106 -0.3618 15933TIP3 H1 4373 10.944 2.777 4.453 -2.4459 -0.9415 0.1553 15933TIP3 H2 4374 10.891 2.918 4.437 -0.3391 -0.1851 -0.3549 15934TIP3 OH2 4375 0.078 0.599 9.021 0.1965 -0.3482 0.4485 15934TIP3 H1 4376 0.172 0.607 9.039 0.3356 -1.3307 0.2135 15934TIP3 H2 4377 0.047 0.689 9.013 1.1472 -0.0205 0.3861 15935TIP3 OH2 4378 7.357 4.015 1.207 0.2569 0.4531 0.4576 15935TIP3 H1 4379 7.270 3.982 1.230 -0.1863 1.6927 0.6448 15935TIP3 H2 4380 7.347 4.111 1.207 1.4096 0.5965 -0.3443 15936TIP3 OH2 4381 1.324 11.005 0.786 -0.2674 0.6907 -0.2046 15936TIP3 H1 4382 1.229 11.003 0.773 -0.3063 2.2227 -0.3218 15936TIP3 H2 4383 1.361 10.982 0.701 -0.5307 0.1272 -0.1683 15937TIP3 OH2 4384 3.243 8.152 12.183 -0.3239 0.1691 0.5542 15937TIP3 H1 4385 3.269 8.083 12.122 -1.5362 -0.4360 0.6947 15937TIP3 H2 4386 3.164 8.189 12.145 -0.1320 0.9494 0.8973 15938TIP3 OH2 4387 11.734 2.978 4.284 0.2338 -0.6087 0.3740 15938TIP3 H1 4388 11.715 3.035 4.209 -1.6080 -0.7905 0.6510 15938TIP3 H2 4389 11.680 3.014 4.355 -0.3390 -2.2069 0.7794 15939TIP3 OH2 4390 4.062 9.918 9.929 0.2436 -0.1929 0.0763 15939TIP3 H1 4391 4.077 9.848 9.993 2.6108 -1.8951 -2.1468 15939TIP3 H2 4392 4.149 9.951 9.908 -0.7560 3.0604 0.5210 15940TIP3 OH2 4393 2.519 2.882 0.978 0.1361 0.4157 -0.5101 15940TIP3 H1 4394 2.598 2.902 1.028 0.2956 1.4691 -1.1467 15940TIP3 H2 4395 2.448 2.886 1.042 0.3447 1.6677 -0.3369 15941TIP3 OH2 4396 1.805 10.395 12.821 -0.3135 0.7474 -0.0701 15941TIP3 H1 4397 1.745 10.446 12.765 1.9203 3.2293 -0.4069 15941TIP3 H2 4398 1.788 10.304 12.797 -1.3447 1.5465 -2.8338 15942TIP3 OH2 4399 3.556 1.480 3.671 -0.4590 0.3908 -0.1328 15942TIP3 H1 4400 3.612 1.547 3.633 0.7958 -1.3092 -1.4208 15942TIP3 H2 4401 3.584 1.399 3.630 -0.5030 -1.2891 2.8666 15943TIP3 OH2 4402 10.212 11.628 10.629 0.4550 0.1164 0.4973 15943TIP3 H1 4403 10.300 11.606 10.660 -0.1647 2.5277 4.6365 15943TIP3 H2 4404 10.170 11.543 10.615 1.8306 -1.2795 3.7843 15944TIP3 OH2 4405 9.394 3.815 9.245 0.1006 -0.5557 0.6373 15944TIP3 H1 4406 9.485 3.842 9.258 -0.1221 0.3296 0.4526 15944TIP3 H2 4407 9.343 3.882 9.291 -0.4606 -1.0361 0.7272 15945TIP3 OH2 4408 2.482 0.119 12.346 0.6715 -0.5919 0.5317 15945TIP3 H1 4409 2.544 0.114 12.419 0.6621 -0.9238 0.5220 15945TIP3 H2 4410 2.425 0.192 12.368 -0.1711 -1.5091 1.5480 15946TIP3 OH2 4411 3.386 7.514 10.918 0.3271 -0.4646 0.5869 15946TIP3 H1 4412 3.437 7.448 10.965 0.9337 -0.6828 -0.3467 15946TIP3 H2 4413 3.434 7.595 10.931 1.1398 -0.7282 -0.5646 15947TIP3 OH2 4414 4.187 3.971 1.229 0.2734 -0.5658 -0.3648 15947TIP3 H1 4415 4.274 3.936 1.252 1.3013 2.2124 0.3813 15947TIP3 H2 4416 4.206 4.051 1.179 -1.6517 2.0835 2.7505 15948TIP3 OH2 4417 5.495 0.594 4.875 0.9705 0.0945 -0.4209 15948TIP3 H1 4418 5.539 0.679 4.870 1.7769 -0.1577 1.3832 15948TIP3 H2 4419 5.567 0.531 4.877 0.4438 -0.4962 0.0871 15949TIP3 OH2 4420 4.924 5.907 4.572 0.3095 0.1852 0.5007 15949TIP3 H1 4421 4.978 5.840 4.529 0.6772 0.6266 0.2614 15949TIP3 H2 4422 4.984 5.951 4.632 0.3628 1.0454 -0.1704 15950TIP3 OH2 4423 6.497 10.150 3.043 0.6652 0.2915 -0.1851 15950TIP3 H1 4424 6.433 10.083 3.067 1.0928 0.2005 0.7573 15950TIP3 H2 4425 6.579 10.102 3.035 0.4211 0.1566 -2.7685 15951TIP3 OH2 4426 1.136 3.905 1.432 -0.5074 0.0468 -0.0191 15951TIP3 H1 4427 1.092 3.935 1.512 -2.2263 -0.4060 -0.7437 15951TIP3 H2 4428 1.216 3.863 1.463 -0.4472 1.0936 1.3455 15952TIP3 OH2 4429 3.253 5.462 12.138 -0.3205 -0.4818 0.6897 15952TIP3 H1 4430 3.340 5.461 12.179 -0.5077 -1.1122 1.0879 15952TIP3 H2 4431 3.241 5.374 12.105 -0.2256 -0.0053 -0.6503 15953TIP3 OH2 4432 0.886 1.862 10.665 -0.4288 0.1199 -0.4364 15953TIP3 H1 4433 0.877 1.767 10.660 0.2764 0.1308 -3.1274 15953TIP3 H2 4434 0.981 1.877 10.667 -0.5098 0.7956 -1.3364 15954TIP3 OH2 4435 1.532 8.892 2.531 0.3035 0.0785 0.0071 15954TIP3 H1 4436 1.610 8.861 2.578 1.2794 3.9644 1.4330 15954TIP3 H2 4437 1.545 8.987 2.526 -4.2323 0.9118 0.0846 15955TIP3 OH2 4438 4.776 11.843 10.585 0.4375 0.0326 -0.2550 15955TIP3 H1 4439 4.814 11.758 10.608 0.3051 -0.1779 -0.7974 15955TIP3 H2 4440 4.814 11.904 10.648 -2.1309 -0.9518 2.4902 15956TIP3 OH2 4441 2.099 11.821 4.535 0.0565 -0.4739 0.3556 15956TIP3 H1 4442 2.007 11.840 4.515 0.6222 0.9671 -0.9890 15956TIP3 H2 4443 2.118 11.876 4.611 -0.0718 -0.4770 0.3911 15957TIP3 OH2 4444 9.130 8.805 12.537 0.4463 0.4046 0.2407 15957TIP3 H1 4445 9.218 8.826 12.570 0.7886 1.4619 -1.2147 15957TIP3 H2 4446 9.146 8.752 12.460 -0.1585 0.9832 -0.2940 15958TIP3 OH2 4447 10.388 6.824 3.409 0.3096 1.0254 -0.1631 15958TIP3 H1 4448 10.443 6.900 3.424 2.8092 -0.1618 -2.4921 15958TIP3 H2 4449 10.436 6.751 3.448 -0.3819 0.1687 -0.8571 15959TIP3 OH2 4450 6.166 8.870 12.515 0.6900 0.1162 0.8298 15959TIP3 H1 4451 6.157 8.936 12.584 1.1894 0.3308 0.6959 15959TIP3 H2 4452 6.083 8.822 12.517 -0.4453 1.9190 -0.2864 15960TIP3 OH2 4453 4.088 7.801 1.219 0.2598 -0.2871 -0.2400 15960TIP3 H1 4454 4.125 7.868 1.162 -1.0236 -0.5642 -1.4576 15960TIP3 H2 4455 4.044 7.741 1.160 0.2810 -1.5093 0.9368 15961TIP3 OH2 4456 2.897 10.142 11.878 0.3463 -0.2131 0.3781 15961TIP3 H1 4457 2.854 10.102 11.953 -0.2223 -0.2395 0.0438 15961TIP3 H2 4458 2.933 10.224 11.912 -0.8755 0.3197 0.4337 15962TIP3 OH2 4459 5.622 1.919 4.111 0.1844 0.0447 -0.3032 15962TIP3 H1 4460 5.660 1.999 4.075 0.0004 0.6221 0.7329 15962TIP3 H2 4461 5.656 1.915 4.201 -0.7894 -0.3692 0.0616 15963TIP3 OH2 4462 9.692 2.388 0.068 0.5147 -0.0452 -0.2239 15963TIP3 H1 4463 9.704 2.299 0.102 -2.3169 -1.1706 -1.7757 15963TIP3 H2 4464 9.684 2.377 -0.026 -0.9465 1.6898 -0.3684 15964TIP3 OH2 4465 5.531 2.193 0.029 0.4688 -0.3779 0.3418 15964TIP3 H1 4466 5.459 2.133 0.011 1.5044 -1.6759 0.3466 15964TIP3 H2 4467 5.608 2.137 0.032 1.5184 0.9964 0.1001 15965TIP3 OH2 4468 10.043 9.571 9.232 0.4365 -0.0124 0.3206 15965TIP3 H1 4469 10.093 9.492 9.214 2.0728 0.9169 0.6511 15965TIP3 H2 4470 10.029 9.612 9.146 0.4581 -0.1423 0.2563 15966TIP3 OH2 4471 4.554 7.082 10.217 -0.5007 0.5989 -0.0300 15966TIP3 H1 4472 4.630 7.067 10.161 -0.3567 1.1811 0.0051 15966TIP3 H2 4473 4.496 7.009 10.198 0.1999 -0.0308 0.1770 15967TIP3 OH2 4474 10.887 11.203 1.991 0.3587 -0.0477 0.1861 15967TIP3 H1 4475 10.895 11.108 1.983 -2.4812 -0.3476 -0.2689 15967TIP3 H2 4476 10.968 11.238 1.955 1.5129 -2.2809 0.4588 15968TIP3 OH2 4477 7.682 9.354 0.690 -0.2795 0.1817 0.1359 15968TIP3 H1 4478 7.768 9.345 0.731 -1.0443 -2.9239 1.3248 15968TIP3 H2 4479 7.701 9.369 0.597 1.4947 1.2199 0.6135 15969TIP3 OH2 4480 3.794 7.991 2.893 -0.4311 0.2681 0.3404 15969TIP3 H1 4481 3.801 7.916 2.834 -0.7660 0.4569 0.0629 15969TIP3 H2 4482 3.711 7.979 2.938 1.0052 -1.3519 2.8094 15970TIP3 OH2 4483 4.733 5.864 1.099 -0.3804 0.6845 -0.2847 15970TIP3 H1 4484 4.743 5.773 1.072 0.5928 0.2790 1.3576 15970TIP3 H2 4485 4.789 5.913 1.038 -2.3662 0.4770 -2.4124 15971TIP3 OH2 4486 6.902 0.039 3.061 0.1155 -0.5634 0.1005 15971TIP3 H1 4487 6.820 0.086 3.075 1.3184 1.2955 1.5231 15971TIP3 H2 4488 6.877 -0.041 3.015 -2.6743 -0.7760 1.7444 15972TIP3 OH2 4489 7.118 0.573 2.679 -0.4187 -0.1444 -0.3290 15972TIP3 H1 4490 7.084 0.505 2.620 -1.3870 -1.5606 1.7451 15972TIP3 H2 4491 7.040 0.607 2.723 0.1104 2.0374 -0.9659 15973TIP3 OH2 4492 8.059 7.788 0.191 -0.3515 0.5424 -0.2529 15973TIP3 H1 4493 8.065 7.723 0.261 -1.5794 0.7632 0.0702 15973TIP3 H2 4494 8.146 7.786 0.150 0.0474 -0.3518 0.5846 15974TIP3 OH2 4495 1.659 8.581 11.953 -0.4319 -0.5412 0.1052 15974TIP3 H1 4496 1.612 8.515 12.003 -0.2428 -1.8623 -1.3568 15974TIP3 H2 4497 1.608 8.591 11.872 0.2844 0.0919 -0.2849 15975TIP3 OH2 4498 5.867 11.669 11.616 0.3963 0.4632 -0.4906 15975TIP3 H1 4499 5.946 11.705 11.574 0.7800 -0.4818 -0.6028 15975TIP3 H2 4500 5.901 11.620 11.691 -0.2190 1.3944 0.4168 15976TIP3 OH2 4501 1.746 10.403 0.169 0.1977 0.0685 0.2846 15976TIP3 H1 4502 1.750 10.388 0.074 -0.0607 -0.7414 0.3962 15976TIP3 H2 4503 1.791 10.486 0.181 0.4345 0.0735 -0.5261 15977TIP3 OH2 4504 6.619 1.071 3.381 -0.2433 -0.2562 -0.1561 15977TIP3 H1 4505 6.541 1.108 3.422 0.2465 1.4344 -0.6377 15977TIP3 H2 4506 6.619 1.110 3.293 0.9537 -0.4901 -0.2707 15978TIP3 OH2 4507 6.441 7.738 4.059 0.2729 0.2153 -0.3141 15978TIP3 H1 4508 6.502 7.781 3.998 1.0361 0.1265 0.3602 15978TIP3 H2 4509 6.495 7.718 4.136 -0.5858 -0.0091 0.2413 15979TIP3 OH2 4510 5.163 1.996 8.516 -0.2484 0.4897 -0.5772 15979TIP3 H1 4511 5.226 1.941 8.562 0.9580 1.1453 -1.3822 15979TIP3 H2 4512 5.215 2.039 8.447 -1.3615 1.8095 -0.6331 15980TIP3 OH2 4513 5.435 0.279 3.733 0.4504 -0.3323 -0.1471 15980TIP3 H1 4514 5.348 0.319 3.735 0.0490 -1.2276 0.9643 15980TIP3 H2 4515 5.489 0.343 3.686 -0.1641 1.5595 1.6020 15981TIP3 OH2 4516 2.524 3.923 10.380 -0.4121 -0.1344 -0.0130 15981TIP3 H1 4517 2.607 3.965 10.355 -0.1821 -0.0307 0.8777 15981TIP3 H2 4518 2.550 3.843 10.426 -0.8415 -0.9261 -1.0993 15982TIP3 OH2 4519 8.393 1.875 11.063 0.5060 -0.1603 -0.3859 15982TIP3 H1 4520 8.420 1.797 11.014 1.0054 0.6524 -1.4411 15982TIP3 H2 4521 8.453 1.944 11.034 1.0989 0.2840 1.6797 15983TIP3 OH2 4522 11.332 11.732 1.448 -0.5350 -0.1561 -0.5165 15983TIP3 H1 4523 11.409 11.689 1.413 -0.4867 -0.2943 -0.2468 15983TIP3 H2 4524 11.361 11.769 1.532 -0.7090 -0.0401 -0.5059 15984TIP3 OH2 4525 2.905 3.717 8.264 0.0656 -0.4586 0.0507 15984TIP3 H1 4526 2.950 3.632 8.260 0.8129 -0.0615 -0.2593 15984TIP3 H2 4527 2.965 3.777 8.220 -0.3947 0.2571 0.3904 15985TIP3 OH2 4528 5.824 7.847 2.034 -0.1215 0.2803 -0.4258 15985TIP3 H1 4529 5.871 7.766 2.017 0.8193 0.4241 1.2902 15985TIP3 H2 4530 5.732 7.824 2.026 0.1153 -0.0644 -3.6238 15986TIP3 OH2 4531 2.802 3.483 0.435 -0.1111 -0.0498 -0.4830 15986TIP3 H1 4532 2.870 3.551 0.435 -1.3941 1.2861 -0.4444 15986TIP3 H2 4533 2.816 3.435 0.517 -0.5183 1.5996 0.5969 15987TIP3 OH2 4534 7.557 10.430 12.912 -0.3479 0.3667 0.2711 15987TIP3 H1 4535 7.494 10.496 12.941 0.5438 0.8451 1.1773 15987TIP3 H2 4536 7.563 10.442 12.817 -0.3530 1.4670 0.3990 15988TIP3 OH2 4537 4.446 5.577 3.037 -0.6690 0.0554 0.2403 15988TIP3 H1 4538 4.454 5.609 2.947 -0.5478 -0.6936 -0.0148 15988TIP3 H2 4539 4.533 5.592 3.075 -0.1845 -1.2352 -0.3034 15989TIP3 OH2 4540 4.638 0.166 4.009 -0.0350 -0.4029 0.1751 15989TIP3 H1 4541 4.576 0.170 4.081 0.4884 -1.1973 0.6945 15989TIP3 H2 4542 4.584 0.173 3.930 -0.8055 -1.2001 0.6108 15990TIP3 OH2 4543 9.379 5.391 2.554 -0.0340 0.4097 -0.3967 15990TIP3 H1 4544 9.374 5.407 2.648 -0.3085 -1.6138 -0.0001 15990TIP3 H2 4545 9.292 5.415 2.521 -0.0970 0.6679 -0.0465 15991TIP3 OH2 4546 4.558 10.345 3.095 0.1270 -0.4310 0.1880 15991TIP3 H1 4547 4.527 10.395 3.171 3.4416 -0.4544 1.7746 15991TIP3 H2 4548 4.557 10.254 3.124 -0.2427 -0.6332 -0.4517 15992TIP3 OH2 4549 8.298 8.270 2.983 -0.0687 0.0939 -0.6366 15992TIP3 H1 4550 8.210 8.244 2.955 -0.9836 2.2383 0.0679 15992TIP3 H2 4551 8.347 8.280 2.902 -0.7257 -0.2500 -1.0857 15993TIP3 OH2 4552 4.921 5.709 10.064 -0.2974 -0.0745 -0.0694 15993TIP3 H1 4553 4.858 5.674 10.001 0.2103 -1.0433 -0.0491 15993TIP3 H2 4554 4.932 5.639 10.129 1.7345 -0.4380 -0.7434 15994TIP3 OH2 4555 4.204 3.472 0.293 -0.3555 -0.5345 -0.5694 15994TIP3 H1 4556 4.147 3.489 0.218 1.4136 -0.8831 -2.1010 15994TIP3 H2 4557 4.231 3.559 0.322 -0.5446 -0.4057 -0.7754 15995TIP3 OH2 4558 4.087 6.654 12.577 0.2007 1.1753 0.0092 15995TIP3 H1 4559 4.042 6.737 12.559 0.4484 1.1791 -0.6217 15995TIP3 H2 4560 4.148 6.643 12.504 -0.4316 0.0172 -0.3830 15996TIP3 OH2 4561 1.961 5.536 4.012 0.1481 0.0036 0.2477 15996TIP3 H1 4562 1.927 5.623 3.994 -1.1136 -0.4487 0.3645 15996TIP3 H2 4563 2.012 5.513 3.934 -1.8068 -0.2643 -1.0009 15997TIP3 OH2 4564 2.887 3.233 1.240 -0.0405 -0.0547 0.1241 15997TIP3 H1 4565 2.867 3.302 1.177 -0.5250 -0.4000 -0.1050 15997TIP3 H2 4566 2.808 3.223 1.292 0.1178 -0.2566 0.3304 15998TIP3 OH2 4567 7.486 5.901 10.687 0.1944 0.4895 -0.1804 15998TIP3 H1 4568 7.571 5.945 10.693 0.9316 -0.9061 -0.0142 15998TIP3 H2 4569 7.492 5.829 10.750 0.0648 -1.4908 -2.2947 15999TIP3 OH2 4570 2.625 2.188 12.290 -0.4460 -0.2006 0.0074 15999TIP3 H1 4571 2.606 2.096 12.275 0.5565 -0.8953 2.4864 15999TIP3 H2 4572 2.719 2.196 12.276 -0.5265 0.4703 -0.2050 16000TIP3 OH2 4573 0.482 1.186 2.265 -0.8223 -0.0632 -0.2772 16000TIP3 H1 4574 0.475 1.165 2.172 -0.7155 0.7618 -0.4807 16000TIP3 H2 4575 0.542 1.260 2.269 -1.8803 0.8034 0.3121 16001TIP3 OH2 4576 9.897 8.765 10.739 0.2493 -0.1857 0.4524 16001TIP3 H1 4577 9.805 8.739 10.746 0.3649 -0.6216 0.3662 16001TIP3 H2 4578 9.908 8.831 10.807 -0.1204 -0.1496 0.4822 16002TIP3 OH2 4579 9.092 6.712 10.990 0.0067 0.0322 -0.2985 16002TIP3 H1 4580 9.038 6.776 11.036 -0.6202 -1.7982 1.6494 16002TIP3 H2 4581 9.054 6.706 10.903 -0.2132 1.9286 -0.3677 16003TIP3 OH2 4582 2.329 8.016 9.674 -0.1565 -0.1647 0.1542 16003TIP3 H1 4583 2.403 7.993 9.618 -1.4974 0.4551 -1.9917 16003TIP3 H2 4584 2.327 8.112 9.673 -1.2627 -0.1777 -0.2344 16004TIP3 OH2 4585 7.070 8.068 11.615 0.0075 0.4877 -0.4351 16004TIP3 H1 4586 7.160 8.096 11.599 -0.0498 0.5600 -0.6441 16004TIP3 H2 4587 7.031 8.064 11.528 0.7841 -3.0208 -0.7631 16005TIP3 OH2 4588 3.265 7.074 2.955 -0.5056 0.5092 0.1989 16005TIP3 H1 4589 3.207 7.039 3.023 -0.5642 0.4069 0.0961 16005TIP3 H2 4590 3.331 7.124 3.004 0.0233 -0.3737 0.4075 16006TIP3 OH2 4591 7.961 6.049 3.554 -0.1120 0.1757 -0.6940 16006TIP3 H1 4592 7.920 6.127 3.517 0.9371 2.0156 1.7777 16006TIP3 H2 4593 7.999 6.078 3.636 -1.3647 -3.3873 1.3822 16007TIP3 OH2 4594 7.355 7.867 10.882 0.0085 -0.5211 0.4059 16007TIP3 H1 4595 7.331 7.779 10.910 0.1906 -0.3962 0.9577 16007TIP3 H2 4596 7.272 7.907 10.854 0.0725 -1.2199 -0.8744 16008TIP3 OH2 4597 0.621 9.328 8.818 0.6077 -0.0691 -0.3776 16008TIP3 H1 4598 0.613 9.347 8.725 -1.5920 0.7889 -0.0742 16008TIP3 H2 4599 0.608 9.233 8.824 2.2731 -0.3697 -1.0442 16009TIP3 OH2 4600 4.459 10.764 12.659 0.3395 -0.6778 -0.1166 16009TIP3 H1 4601 4.389 10.760 12.725 0.4732 -1.7476 -0.0176 16009TIP3 H2 4602 4.437 10.695 12.596 0.1065 0.4645 -1.3243 16010TIP3 OH2 4603 7.876 4.737 10.217 -0.0812 0.1422 0.2307 16010TIP3 H1 4604 7.809 4.759 10.152 2.1884 0.2402 -2.2537 16010TIP3 H2 4605 7.956 4.778 10.184 2.4163 -4.1679 0.1640 16011TIP3 OH2 4606 2.060 3.302 12.684 0.2753 -0.0429 0.5684 16011TIP3 H1 4607 1.974 3.327 12.650 -0.0120 -0.4295 1.0020 16011TIP3 H2 4608 2.045 3.218 12.728 1.2910 -1.2145 -1.1957 16012TIP3 OH2 4609 7.230 9.037 11.727 0.8401 -0.1474 -0.4611 16012TIP3 H1 4610 7.317 9.005 11.750 0.5241 0.7105 2.2645 16012TIP3 H2 4611 7.173 8.960 11.737 1.0947 -0.4519 -1.2335 16013TIP3 OH2 4612 6.498 0.940 12.456 0.5872 0.0868 0.1038 16013TIP3 H1 4613 6.569 0.981 12.408 1.7789 -0.9894 0.8954 16013TIP3 H2 4614 6.467 0.869 12.399 1.7465 -0.9469 0.7254 16014TIP3 OH2 4615 0.737 8.565 10.925 -1.0232 -0.0426 -0.5330 16014TIP3 H1 4616 0.667 8.630 10.926 -1.0139 0.0257 2.1864 16014TIP3 H2 4617 0.734 8.525 11.011 -0.3269 -2.9453 -1.7545 16015TIP3 OH2 4618 5.277 11.925 10.600 -0.5281 -0.0299 -0.5709 16015TIP3 H1 4619 5.207 11.860 10.592 -0.7480 0.1363 -0.0118 16015TIP3 H2 4620 5.355 11.873 10.621 -0.0014 -0.4526 -3.1973 16016TIP3 OH2 4621 3.447 0.544 0.319 0.0503 0.3294 0.2526 16016TIP3 H1 4622 3.516 0.604 0.348 1.0158 -0.2811 -0.7304 16016TIP3 H2 4623 3.490 0.486 0.256 -0.8389 -1.4649 1.2163 16017TIP3 OH2 4624 3.510 6.392 8.914 -0.2006 -0.5360 0.1257 16017TIP3 H1 4625 3.422 6.429 8.908 0.0215 -0.1738 -2.1957 16017TIP3 H2 4626 3.541 6.391 8.823 1.3542 -2.7239 0.5990 16018TIP3 OH2 4627 2.685 1.389 0.485 -0.1648 -0.4378 -0.6132 16018TIP3 H1 4628 2.595 1.404 0.513 0.2429 -0.3462 0.6743 16018TIP3 H2 4629 2.724 1.476 0.481 -0.2662 -0.4225 -1.7178 16019TIP3 OH2 4630 10.324 6.947 1.804 -0.2520 -0.1455 0.2723 16019TIP3 H1 4631 10.369 6.935 1.888 -0.7401 0.3924 0.6181 16019TIP3 H2 4632 10.285 6.862 1.785 -0.0734 -0.2918 0.5514 16020TIP3 OH2 4633 10.544 9.686 12.880 -0.4051 -0.0183 -0.0522 16020TIP3 H1 4634 10.486 9.649 12.813 -3.1580 -0.2719 2.2896 16020TIP3 H2 4635 10.492 9.686 12.960 1.6956 2.9841 1.5269 16021TIP3 OH2 4636 4.625 9.959 2.142 -0.1887 0.3584 -0.8023 16021TIP3 H1 4637 4.599 9.923 2.057 -1.3344 -0.5521 -0.0991 16021TIP3 H2 4638 4.709 10.001 2.126 1.1348 -2.4527 -1.7204 16022TIP3 OH2 4639 2.055 3.795 12.600 0.7940 -0.1163 -0.7523 16022TIP3 H1 4640 2.019 3.786 12.688 1.7413 4.7875 0.4446 16022TIP3 H2 4641 1.981 3.826 12.547 0.8848 -0.3676 -1.0334 16023TIP3 OH2 4642 0.848 10.310 9.988 -0.0193 0.3631 0.2379 16023TIP3 H1 4643 0.812 10.381 9.935 0.2029 -0.5377 -1.1672 16023TIP3 H2 4644 0.867 10.351 10.073 -0.0189 1.9363 -0.4895 16024TIP3 OH2 4645 11.695 5.981 11.704 -0.4039 0.5466 0.2581 16024TIP3 H1 4646 11.696 5.901 11.757 -0.4448 0.0485 -0.4731 16024TIP3 H2 4647 11.710 6.051 11.767 -1.8173 0.1099 1.1527 16025TIP3 OH2 4648 8.270 11.924 1.774 0.3756 -0.4460 0.5883 16025TIP3 H1 4649 8.198 11.970 1.816 -0.3541 1.4004 -2.3954 16025TIP3 H2 4650 8.242 11.832 1.772 -1.3090 0.0400 0.6297 16026TIP3 OH2 4651 7.907 8.496 12.274 -0.0264 0.1345 -0.4441 16026TIP3 H1 4652 7.859 8.561 12.325 0.7838 1.4194 -1.2602 16026TIP3 H2 4653 7.862 8.413 12.293 -1.8390 1.0877 -0.2884 16027TIP3 OH2 4654 8.737 9.412 0.326 -0.3343 -0.2289 0.1520 16027TIP3 H1 4655 8.791 9.436 0.251 0.6111 -1.5270 0.3887 16027TIP3 H2 4656 8.758 9.478 0.393 1.1181 -0.8216 0.3028 16028TIP3 OH2 4657 7.481 2.946 10.695 0.0388 -0.0253 -0.2786 16028TIP3 H1 4658 7.542 2.882 10.658 -0.7580 -0.9435 -0.0371 16028TIP3 H2 4659 7.450 2.996 10.620 0.6298 0.0619 -0.4729 16029TIP3 OH2 4660 2.548 11.733 8.163 0.7537 -0.1698 0.0568 16029TIP3 H1 4661 2.475 11.790 8.187 -0.8327 -1.8094 -0.6230 16029TIP3 H2 4662 2.549 11.734 8.067 0.9526 -0.9260 0.0399 16030TIP3 OH2 4663 7.577 1.172 9.141 0.0083 -0.2866 -0.3165 16030TIP3 H1 4664 7.512 1.207 9.080 1.1573 0.3622 -1.2037 16030TIP3 H2 4665 7.585 1.080 9.119 1.0400 0.1201 -1.7622 16031TIP3 OH2 4666 11.806 11.200 8.137 -0.1798 -0.0947 0.4085 16031TIP3 H1 4667 11.849 11.140 8.198 0.4399 -0.6730 -0.5731 16031TIP3 H2 4668 11.720 11.161 8.122 0.6742 -1.4759 -1.2086 16032TIP3 OH2 4669 7.650 4.463 9.263 -0.4826 -0.1608 0.6419 16032TIP3 H1 4670 7.708 4.473 9.188 -3.1925 1.9850 -1.4037 16032TIP3 H2 4671 7.615 4.374 9.254 0.1001 -0.3360 0.0252 16033TIP3 OH2 4672 0.333 4.433 4.664 0.0142 0.1043 -0.7486 16033TIP3 H1 4673 0.330 4.348 4.706 -0.4816 1.5764 2.4692 16033TIP3 H2 4674 0.258 4.433 4.604 -0.1836 -1.5701 -0.5367 16034TIP3 OH2 4675 8.723 9.073 10.883 0.3218 -0.1215 -0.4785 16034TIP3 H1 4676 8.748 8.991 10.925 1.8390 1.8332 2.8343 16034TIP3 H2 4677 8.636 9.093 10.919 1.0257 0.8652 0.7780 16035TIP3 OH2 4678 7.533 9.115 9.022 0.6455 0.2828 0.3260 16035TIP3 H1 4679 7.564 9.201 8.994 -0.7048 0.1161 -1.9379 16035TIP3 H2 4680 7.478 9.085 8.950 0.5711 -2.2251 1.3302 16036TIP3 OH2 4681 2.946 2.338 1.334 -0.2186 -0.2349 0.0239 16036TIP3 H1 4682 2.965 2.321 1.242 0.4949 -1.0843 0.3096 16036TIP3 H2 4683 2.851 2.346 1.339 -0.2481 0.0012 -0.8101 16037TIP3 OH2 4684 8.286 1.500 0.012 0.1389 -0.5292 0.4084 16037TIP3 H1 4685 8.332 1.562 0.068 -2.2487 2.2447 -0.4503 16037TIP3 H2 4686 8.349 1.479 -0.057 1.1474 0.6550 0.9360 16038TIP3 OH2 4687 5.581 6.126 12.796 0.1050 -0.8634 0.4603 16038TIP3 H1 4688 5.670 6.143 12.827 0.3841 0.1065 -0.8078 16038TIP3 H2 4689 5.528 6.123 12.876 0.9624 0.6015 1.1147 16039TIP3 OH2 4690 10.677 11.299 12.284 0.6542 0.1462 0.4600 16039TIP3 H1 4691 10.620 11.275 12.211 -0.7541 -0.0858 1.5795 16039TIP3 H2 4692 10.695 11.392 12.271 2.0985 -0.3123 -1.2420 16040TIP3 OH2 4693 10.131 6.721 8.784 -0.0440 -0.3776 -0.5988 16040TIP3 H1 4694 10.156 6.630 8.774 0.2925 -0.2825 -0.6345 16040TIP3 H2 4695 10.116 6.752 8.694 0.6360 -0.1794 -0.6530 16041TIP3 OH2 4696 4.507 7.492 0.836 -0.0568 -0.3740 -0.2692 16041TIP3 H1 4697 4.595 7.467 0.865 0.5754 0.8226 -1.0524 16041TIP3 H2 4698 4.453 7.415 0.855 1.1627 -1.1588 0.1819 16042TIP3 OH2 4699 8.250 9.771 11.708 -0.0020 0.1987 0.4062 16042TIP3 H1 4700 8.321 9.834 11.721 -0.1561 0.1664 1.5096 16042TIP3 H2 4701 8.274 9.725 11.628 0.9597 0.5338 0.4797 16043TIP3 OH2 4702 8.435 4.684 9.739 0.3590 -0.0278 0.4138 16043TIP3 H1 4703 8.474 4.731 9.813 4.1722 -2.7913 0.4662 16043TIP3 H2 4704 8.417 4.596 9.773 -0.9769 -0.4053 -1.1313 16044TIP3 OH2 4705 10.478 6.530 1.026 0.1055 0.1547 0.0072 16044TIP3 H1 4706 10.506 6.462 1.087 1.8111 -0.0927 -0.9779 16044TIP3 H2 4707 10.502 6.496 0.940 -1.4371 0.8765 -0.7444 16045TIP3 OH2 4708 10.541 8.229 11.765 -0.1630 0.7661 0.2686 16045TIP3 H1 4709 10.596 8.293 11.721 0.9235 0.4188 1.0751 16045TIP3 H2 4710 10.598 8.189 11.831 -0.9551 -0.6528 0.1429 16046TIP3 OH2 4711 7.035 6.660 1.383 0.2469 0.3372 -0.3909 16046TIP3 H1 4712 6.983 6.603 1.325 -1.0377 1.6948 -0.6305 16046TIP3 H2 4713 7.112 6.683 1.330 -1.7535 3.0109 -2.3919 16047TIP3 OH2 4714 8.114 10.678 11.220 0.4111 -0.1677 0.5897 16047TIP3 H1 4715 8.020 10.662 11.214 0.7260 -1.6573 -2.1088 16047TIP3 H2 4716 8.138 10.643 11.306 -1.1954 -1.8025 0.4481 16048TIP3 OH2 4717 9.099 2.931 1.527 -0.0109 -0.2111 -0.1461 16048TIP3 H1 4718 9.037 2.862 1.504 -1.5828 0.6096 1.4911 16048TIP3 H2 4719 9.056 3.012 1.501 0.6294 0.3386 0.4822 16049TIP3 OH2 4720 5.718 4.789 1.316 -0.1936 -0.0879 0.1209 16049TIP3 H1 4721 5.770 4.788 1.396 -1.2992 1.6209 0.9053 16049TIP3 H2 4722 5.758 4.857 1.262 -1.5893 1.3304 0.7805 16050TIP3 OH2 4723 7.330 8.488 1.170 0.5367 0.7103 0.1641 16050TIP3 H1 4724 7.421 8.459 1.165 0.1915 -0.3737 -0.2859 16050TIP3 H2 4725 7.281 8.407 1.185 -0.3445 1.2871 0.4177 16051TIP3 OH2 4726 8.941 5.193 11.915 0.3161 -0.4959 0.4065 16051TIP3 H1 4727 8.850 5.205 11.941 0.5918 2.6181 0.3431 16051TIP3 H2 4728 8.980 5.138 11.983 -1.1092 -0.1134 1.5522 16052TIP3 OH2 4729 0.049 10.137 2.402 0.3672 -0.2388 -0.2388 16052TIP3 H1 4730 0.086 10.116 2.487 -2.0386 -2.1108 0.4516 16052TIP3 H2 4731 0.066 10.059 2.349 -0.7370 -0.2972 -0.5276 16053TIP3 OH2 4732 10.683 3.409 8.473 0.2036 0.5260 0.4884 16053TIP3 H1 4733 10.753 3.471 8.493 0.2868 0.3338 0.7883 16053TIP3 H2 4734 10.675 3.355 8.551 -0.1658 0.4380 0.3944 16054TIP3 OH2 4735 10.563 7.275 2.691 -0.4126 -0.4124 0.0189 16054TIP3 H1 4736 10.603 7.335 2.753 -2.0948 1.2843 -0.4323 16054TIP3 H2 4737 10.501 7.224 2.743 -0.2758 -0.5100 0.0881 16055TIP3 OH2 4738 11.700 10.234 2.446 -0.1129 -0.3845 0.6710 16055TIP3 H1 4739 11.788 10.198 2.441 0.1256 0.2489 0.2181 16055TIP3 H2 4740 11.643 10.161 2.422 0.2563 -0.8931 1.3175 16056TIP3 OH2 4741 8.586 10.683 12.927 0.4588 -0.1949 -0.4471 16056TIP3 H1 4742 8.667 10.731 12.946 0.5452 -0.0644 -1.1252 16056TIP3 H2 4743 8.541 10.737 12.863 1.3378 -1.7813 -2.5175 16057TIP3 OH2 4744 5.153 2.032 12.810 0.0888 0.4212 0.1645 16057TIP3 H1 4745 5.117 1.986 12.735 -0.4197 -1.0332 1.2479 16057TIP3 H2 4746 5.247 2.012 12.808 -0.0060 -0.0161 0.2028 16058TIP3 OH2 4747 8.312 10.912 11.628 -0.3784 0.0776 -0.5223 16058TIP3 H1 4748 8.278 10.928 11.716 -0.0784 -0.3143 -0.3338 16058TIP3 H2 4749 8.261 10.971 11.572 -1.7144 -0.8489 -0.3248 16059TIP3 OH2 4750 9.561 2.382 9.402 -0.2262 0.7856 0.4111 16059TIP3 H1 4751 9.556 2.475 9.377 0.5211 0.7321 0.0386 16059TIP3 H2 4752 9.470 2.356 9.415 -0.4199 1.7019 1.0101 16060TIP3 OH2 4753 9.085 4.947 3.800 0.3719 -0.2890 0.2245 16060TIP3 H1 4754 9.124 4.922 3.716 -0.4003 0.2596 -0.3124 16060TIP3 H2 4755 9.144 4.911 3.865 1.9227 0.7195 -0.5471 16061TIP3 OH2 4756 1.276 0.190 11.319 -0.0658 -0.0293 -0.3558 16061TIP3 H1 4757 1.191 0.146 11.315 -0.1598 0.1505 -0.3088 16061TIP3 H2 4758 1.256 0.279 11.348 0.4024 -0.7791 2.5430 16062TIP3 OH2 4759 0.127 1.674 10.796 -0.5643 -0.2741 -0.4285 16062TIP3 H1 4760 0.110 1.666 10.890 0.6008 -1.0980 -0.2635 16062TIP3 H2 4761 0.183 1.599 10.775 -0.5705 0.0549 -1.7275 16063TIP3 OH2 4762 10.883 1.434 4.116 -0.2566 -0.1585 0.1237 16063TIP3 H1 4763 10.863 1.510 4.062 0.0628 -1.0128 -1.2381 16063TIP3 H2 4764 10.829 1.446 4.195 -0.4050 1.3254 -0.1655 16064TIP3 OH2 4765 2.614 7.158 0.141 0.3945 -0.0860 -0.1736 16064TIP3 H1 4766 2.655 7.138 0.225 -0.8971 0.0349 0.5082 16064TIP3 H2 4767 2.688 7.176 0.083 1.3926 -1.9250 0.4426 16065TIP3 OH2 4768 4.318 0.364 2.680 0.2001 0.1011 0.3704 16065TIP3 H1 4769 4.348 0.336 2.593 -1.1164 1.3501 -0.5424 16065TIP3 H2 4770 4.397 0.367 2.733 0.9356 -1.4167 -0.5547 16066TIP3 OH2 4771 6.629 1.905 9.736 -0.6630 -0.1416 -0.0386 16066TIP3 H1 4772 6.572 1.839 9.775 -2.2506 1.4207 0.4268 16066TIP3 H2 4773 6.613 1.897 9.642 -0.0708 -1.0618 -0.0762 16067TIP3 OH2 4774 6.138 5.058 2.968 -0.3946 -0.3348 -0.3887 16067TIP3 H1 4775 6.054 5.099 2.949 0.2663 0.5843 -1.4131 16067TIP3 H2 4776 6.200 5.102 2.910 0.5561 -1.9614 -0.6524 16068TIP3 OH2 4777 3.591 4.663 12.140 -1.0287 -0.9043 -0.3089 16068TIP3 H1 4778 3.565 4.577 12.106 -0.3681 -0.8760 -0.9018 16068TIP3 H2 4779 3.644 4.702 12.071 -0.9662 -0.1898 0.1262 16069TIP3 OH2 4780 7.397 5.803 3.978 0.4659 -0.0152 -0.1602 16069TIP3 H1 4781 7.320 5.835 4.025 -0.1537 -1.0456 -0.4462 16069TIP3 H2 4782 7.364 5.779 3.892 1.0455 -0.7580 -0.1840 16070TIP3 OH2 4783 3.054 6.884 3.582 0.1547 -0.0526 -0.2533 16070TIP3 H1 4784 3.129 6.894 3.523 0.0467 -0.8719 -0.5418 16070TIP3 H2 4785 3.074 6.806 3.634 0.8076 1.3072 1.6722 16071TIP3 OH2 4786 9.988 5.434 12.586 0.3891 -0.1265 0.4090 16071TIP3 H1 4787 9.909 5.384 12.561 1.0857 -1.1343 0.1683 16071TIP3 H2 4788 9.957 5.495 12.653 -0.9168 0.5770 -0.7757 16072TIP3 OH2 4789 9.958 3.588 9.900 0.3982 0.1083 0.5006 16072TIP3 H1 4790 9.974 3.495 9.915 -1.5199 -0.3733 -0.0504 16072TIP3 H2 4791 10.017 3.633 9.959 -0.6078 -1.5236 2.9106 16073TIP3 OH2 4792 9.454 3.911 12.238 0.2080 0.1987 0.0013 16073TIP3 H1 4793 9.465 3.908 12.333 -2.3758 -1.3715 0.3715 16073TIP3 H2 4794 9.477 3.823 12.209 -2.4839 -0.5240 -0.2311 16074TIP3 OH2 4795 0.422 8.480 1.684 -0.2810 0.0337 -0.0620 16074TIP3 H1 4796 0.391 8.410 1.626 -1.1379 -0.2928 0.7754 16074TIP3 H2 4797 0.455 8.435 1.761 0.6448 0.4798 -0.1882 16075TIP3 OH2 4798 4.905 0.189 10.081 0.0627 0.1476 -0.4653 16075TIP3 H1 4799 4.868 0.201 10.168 -0.3472 -0.4191 -0.5549 16075TIP3 H2 4800 4.990 0.149 10.096 0.6326 1.4018 -0.2591 16076TIP3 OH2 4801 1.291 6.875 11.400 0.0221 0.1282 -0.0248 16076TIP3 H1 4802 1.299 6.969 11.419 1.5649 -0.1719 0.9591 16076TIP3 H2 4803 1.308 6.832 11.484 2.7360 -1.1272 -1.1246 16077TIP3 OH2 4804 9.337 8.492 4.539 -0.9238 -0.0136 -0.3955 16077TIP3 H1 4805 9.379 8.576 4.523 0.0290 -0.5914 -1.0609 16077TIP3 H2 4806 9.401 8.442 4.589 0.1691 -1.6707 -3.2153 16078TIP3 OH2 4807 11.849 9.914 2.775 -0.2769 -0.3394 0.2134 16078TIP3 H1 4808 11.807 9.848 2.720 0.0363 -0.3494 -0.0127 16078TIP3 H2 4809 11.779 9.944 2.833 -0.3363 -1.1352 0.5737 16079TIP3 OH2 4810 11.134 11.728 8.747 -0.4557 -0.0082 0.5227 16079TIP3 H1 4811 11.219 11.696 8.776 -0.4918 -0.2322 0.3826 16079TIP3 H2 4812 11.146 11.822 8.734 0.8603 -0.5220 -3.2454 16080TIP3 OH2 4813 2.542 7.412 2.280 0.1162 0.1632 0.4652 16080TIP3 H1 4814 2.509 7.459 2.203 -1.8433 -0.0383 1.1105 16080TIP3 H2 4815 2.635 7.434 2.284 0.0176 1.1050 -1.2812 16081TIP3 OH2 4816 5.398 7.551 12.408 0.0991 -0.1583 0.2983 16081TIP3 H1 4817 5.346 7.478 12.373 -1.0999 0.7529 0.1006 16081TIP3 H2 4818 5.335 7.605 12.455 0.8171 1.0991 -0.1190 16082TIP3 OH2 4819 3.610 2.265 2.199 0.3922 0.1882 0.1676 16082TIP3 H1 4820 3.689 2.234 2.243 0.3815 -1.0369 -0.6248 16082TIP3 H2 4821 3.546 2.196 2.215 -0.1616 0.6126 -0.2097 16083TIP3 OH2 4822 8.738 11.570 1.651 0.1936 -0.5276 -0.5538 16083TIP3 H1 4823 8.682 11.647 1.664 2.3488 1.1041 -0.3329 16083TIP3 H2 4824 8.750 11.534 1.738 -0.4838 -0.8823 -0.6013 16084TIP3 OH2 4825 3.147 1.798 11.605 -0.1066 0.3153 -0.0953 16084TIP3 H1 4826 3.227 1.849 11.602 0.1683 -0.1650 -1.3859 16084TIP3 H2 4827 3.159 1.739 11.680 0.4576 0.6835 0.1045 16085TIP3 OH2 4828 5.579 8.083 2.668 0.1879 0.2782 0.2875 16085TIP3 H1 4829 5.602 8.175 2.653 0.5258 0.5132 1.9932 16085TIP3 H2 4830 5.533 8.084 2.752 1.0162 -1.2327 0.7957 16086TIP3 OH2 4831 1.281 4.622 11.205 -0.0143 0.3094 0.2182 16086TIP3 H1 4832 1.275 4.632 11.110 -0.6088 1.1699 0.3298 16086TIP3 H2 4833 1.191 4.604 11.232 0.4511 -1.9877 0.4275 16087TIP3 OH2 4834 9.456 1.273 1.238 0.6369 -0.2729 0.1942 16087TIP3 H1 4835 9.486 1.182 1.243 2.8202 0.3705 -0.1297 16087TIP3 H2 4836 9.453 1.302 1.329 0.6517 -0.4526 0.2522 16088TIP3 OH2 4837 7.358 5.542 1.144 0.5216 0.6277 0.3820 16088TIP3 H1 4838 7.382 5.526 1.235 1.6471 0.3898 0.0691 16088TIP3 H2 4839 7.430 5.595 1.110 0.5754 -0.0504 -0.6070 16089TIP3 OH2 4840 6.572 11.247 8.389 0.5955 0.3570 0.0371 16089TIP3 H1 4841 6.542 11.227 8.300 -0.9849 1.4214 0.2719 16089TIP3 H2 4842 6.636 11.317 8.377 0.1150 0.7590 -0.2686 16090TIP3 OH2 4843 7.301 11.838 3.786 -0.2817 -0.1604 0.2544 16090TIP3 H1 4844 7.210 11.834 3.756 0.3560 -1.4326 -1.7759 16090TIP3 H2 4845 7.348 11.783 3.723 1.5309 -1.5587 2.6576 16091TIP3 OH2 4846 5.551 3.283 10.802 -0.7283 -0.5036 -0.6713 16091TIP3 H1 4847 5.521 3.367 10.767 1.8295 0.4835 -0.7128 16091TIP3 H2 4848 5.550 3.294 10.897 -0.0058 -0.2268 -0.6834 16092TIP3 OH2 4849 9.506 6.063 3.806 -0.1349 -0.2833 -1.1063 16092TIP3 H1 4850 9.467 6.100 3.885 0.1686 -3.6651 0.8375 16092TIP3 H2 4851 9.579 6.121 3.785 -0.4204 0.9084 0.9516 16093TIP3 OH2 4852 3.603 5.300 10.468 0.2178 0.1012 -0.4879 16093TIP3 H1 4853 3.540 5.361 10.430 -0.2761 1.3654 2.2002 16093TIP3 H2 4854 3.556 5.256 10.538 1.7267 -0.4587 0.2322 16094TIP3 OH2 4855 3.488 1.747 9.059 0.3274 -0.5184 1.0993 16094TIP3 H1 4856 3.427 1.677 9.036 0.4993 -1.0883 2.2961 16094TIP3 H2 4857 3.449 1.789 9.135 0.7476 0.0185 1.0236 16095TIP3 OH2 4858 8.458 6.516 10.107 -0.5999 0.2120 -0.0684 16095TIP3 H1 4859 8.387 6.572 10.076 -0.9721 -1.0176 -1.5176 16095TIP3 H2 4860 8.520 6.577 10.147 -0.0528 1.9623 -3.2404 16096TIP3 OH2 4861 7.046 3.495 12.676 -0.1168 -0.0979 -0.6638 16096TIP3 H1 4862 7.083 3.582 12.663 0.2247 -0.2274 -0.5651 16096TIP3 H2 4863 6.953 3.505 12.653 0.3186 -0.1651 -2.5445 16097TIP3 OH2 4864 4.238 8.733 1.321 -0.3518 -0.0524 0.4514 16097TIP3 H1 4865 4.233 8.638 1.334 -0.8775 -0.3645 -1.6649 16097TIP3 H2 4866 4.163 8.767 1.369 0.2349 -0.5836 1.8283 16098TIP3 OH2 4867 7.699 2.324 10.119 -0.0449 0.4092 0.1593 16098TIP3 H1 4868 7.630 2.261 10.139 1.2205 -0.6249 1.5645 16098TIP3 H2 4869 7.769 2.271 10.080 0.3464 1.2627 -0.3209 16099TIP3 OH2 4870 6.457 0.892 3.942 -0.0210 -0.1516 -0.2332 16099TIP3 H1 4871 6.473 0.924 4.031 2.2192 -0.1883 -0.5565 16099TIP3 H2 4872 6.539 0.910 3.895 -0.8637 -0.8690 -2.0723 16100TIP3 OH2 4873 7.084 5.154 3.571 -0.2182 -0.0452 -0.6086 16100TIP3 H1 4874 7.141 5.086 3.535 0.7680 0.2989 0.2502 16100TIP3 H2 4875 7.066 5.212 3.497 1.4550 0.4415 -0.6577 16101TIP3 OH2 4876 9.943 3.220 8.682 0.1357 -0.2428 0.3693 16101TIP3 H1 4877 9.925 3.313 8.665 -2.3225 -0.6878 0.1049 16101TIP3 H2 4878 9.872 3.173 8.639 0.2293 -2.1338 2.0805 16102TIP3 OH2 4879 3.599 10.873 12.328 -0.7007 0.6535 -0.0898 16102TIP3 H1 4880 3.604 10.779 12.314 -1.1797 0.6839 -0.4643 16102TIP3 H2 4881 3.613 10.911 12.241 -0.8402 0.9207 0.0044 16103TIP3 OH2 4882 10.031 6.925 9.865 0.0188 -0.0734 -0.2598 16103TIP3 H1 4883 9.983 6.995 9.909 -0.4708 -0.9562 0.6393 16103TIP3 H2 4884 9.964 6.872 9.822 0.2229 -0.9309 0.4455 16104TIP3 OH2 4885 11.040 4.960 10.271 0.2515 -0.4800 0.0127 16104TIP3 H1 4886 11.102 5.019 10.313 -0.3778 0.2016 -0.0010 16104TIP3 H2 4887 11.088 4.925 10.196 1.0831 -1.0329 0.7879 16105TIP3 OH2 4888 7.347 2.941 11.186 0.0029 0.0038 -0.2025 16105TIP3 H1 4889 7.342 3.032 11.215 0.0396 0.3358 -1.1934 16105TIP3 H2 4890 7.322 2.944 11.093 -2.2254 -1.3204 0.2951 16106TIP3 OH2 4891 6.889 0.513 9.991 -0.7034 0.1297 0.6676 16106TIP3 H1 4892 6.908 0.479 10.079 -2.1679 -0.4687 0.7736 16106TIP3 H2 4893 6.843 0.595 10.007 -0.6494 0.2035 0.4450 16107TIP3 OH2 4894 1.804 3.718 2.513 0.1139 -0.8630 -0.3178 16107TIP3 H1 4895 1.861 3.744 2.585 -0.5126 -0.6760 0.1176 16107TIP3 H2 4896 1.843 3.760 2.436 -0.8139 1.3731 0.3472 16108TIP3 OH2 4897 0.835 4.365 2.187 -0.5081 0.4330 1.0184 16108TIP3 H1 4898 0.924 4.376 2.221 0.0223 0.9821 -0.4219 16108TIP3 H2 4899 0.809 4.453 2.159 0.1200 -0.2546 -2.2088 16109TIP3 OH2 4900 1.152 8.422 1.280 0.5074 0.2469 -0.1482 16109TIP3 H1 4901 1.151 8.452 1.371 -0.5583 0.9479 -0.3794 16109TIP3 H2 4902 1.211 8.482 1.235 -2.2938 2.7711 -0.8050 16110TIP3 OH2 4903 7.663 2.146 2.105 0.0654 0.0988 -0.2862 16110TIP3 H1 4904 7.606 2.217 2.077 -1.6627 -1.5889 -1.2787 16110TIP3 H2 4905 7.635 2.125 2.194 -1.8624 -1.5828 -1.2245 16111TIP3 OH2 4906 3.479 1.151 2.960 0.4636 0.1259 0.2402 16111TIP3 H1 4907 3.409 1.204 2.924 -0.3074 -0.8701 0.2204 16111TIP3 H2 4908 3.551 1.160 2.898 -0.3086 -0.3285 -0.7474 16112TIP3 OH2 4909 11.133 7.097 10.758 -0.1349 0.6948 0.1880 16112TIP3 H1 4910 11.136 7.009 10.795 -0.5955 1.4236 2.0648 16112TIP3 H2 4911 11.215 7.105 10.710 0.5983 -0.2484 1.2167 16113TIP3 OH2 4912 1.916 5.599 10.782 -0.2294 0.5029 -0.0137 16113TIP3 H1 4913 1.897 5.523 10.727 -2.4891 -0.6639 2.1758 16113TIP3 H2 4914 1.979 5.567 10.846 1.9645 1.7022 -1.4265 16114TIP3 OH2 4915 1.811 11.451 10.281 -0.0600 -0.2886 0.1341 16114TIP3 H1 4916 1.783 11.451 10.372 -0.9192 -2.6952 -0.0536 16114TIP3 H2 4917 1.733 11.476 10.232 -0.1213 -0.8219 -0.0405 16115TIP3 OH2 4918 0.634 8.109 11.180 -0.2184 -0.1067 -0.0605 16115TIP3 H1 4919 0.660 8.140 11.267 -1.6644 2.1029 -0.3327 16115TIP3 H2 4920 0.681 8.166 11.119 -0.3276 -0.6762 -0.6862 16116TIP3 OH2 4921 8.207 8.671 9.108 -0.1250 -0.3810 -0.3276 16116TIP3 H1 4922 8.175 8.581 9.117 0.5295 -0.5426 0.5215 16116TIP3 H2 4923 8.158 8.720 9.175 0.0700 -0.2650 -0.2701 16117TIP3 OH2 4924 4.812 0.798 2.378 -0.3011 0.1725 -0.2922 16117TIP3 H1 4925 4.898 0.817 2.342 -0.9659 2.4049 -0.8495 16117TIP3 H2 4926 4.822 0.810 2.472 0.7007 -2.6961 0.0512 16118TIP3 OH2 4927 5.246 4.983 3.545 -0.2346 0.3889 -0.6035 16118TIP3 H1 4928 5.172 4.947 3.495 0.4423 -0.9929 -0.6684 16118TIP3 H2 4929 5.249 4.929 3.624 -0.1109 1.3144 0.0305 16119TIP3 OH2 4930 3.311 9.102 1.958 0.1001 -0.1607 0.6004 16119TIP3 H1 4931 3.356 9.120 2.041 1.7997 -1.1668 -0.0687 16119TIP3 H2 4932 3.366 9.144 1.892 0.7493 -2.4334 -0.3621 16120TIP3 OH2 4933 6.363 11.320 9.834 -0.3745 0.4310 -0.0569 16120TIP3 H1 4934 6.312 11.286 9.761 1.4773 0.2738 -1.3538 16120TIP3 H2 4935 6.309 11.389 9.871 -2.0560 -0.5673 -0.5348 16121TIP3 OH2 4936 11.551 2.549 1.016 0.0334 0.3241 -0.1712 16121TIP3 H1 4937 11.626 2.602 1.041 0.0042 -0.0756 0.8332 16121TIP3 H2 4938 11.489 2.559 1.089 -0.2792 -0.4915 -0.3068 16122TIP3 OH2 4939 2.724 6.358 3.019 -0.6815 0.0248 -0.3509 16122TIP3 H1 4940 2.788 6.291 2.996 -0.1191 0.0179 1.1356 16122TIP3 H2 4941 2.728 6.364 3.115 -2.5137 0.4082 -0.2538 16123TIP3 OH2 4942 7.258 0.039 10.266 -0.7282 0.4721 0.2859 16123TIP3 H1 4943 7.327 -0.025 10.247 -0.5462 0.4793 0.9232 16123TIP3 H2 4944 7.178 -0.013 10.271 -1.0253 0.6136 -1.8019 16124TIP3 OH2 4945 8.300 4.322 10.369 -0.3684 0.3377 0.0436 16124TIP3 H1 4946 8.373 4.261 10.360 -0.4612 0.2992 -0.4336 16124TIP3 H2 4947 8.247 4.309 10.291 -0.2723 1.1948 -0.1718 16125TIP3 OH2 4948 2.464 6.001 2.431 0.1080 0.5304 0.2332 16125TIP3 H1 4949 2.433 5.912 2.412 0.0144 0.7908 -0.8771 16125TIP3 H2 4950 2.555 6.002 2.402 -0.5434 1.4443 -1.9473 16126TIP3 OH2 4951 2.447 1.917 12.840 -0.0316 -0.0016 -0.4420 16126TIP3 H1 4952 2.418 1.889 12.927 -0.4642 -0.6774 -0.7915 16126TIP3 H2 4953 2.512 1.985 12.857 -0.2206 -0.0189 0.4042 16127TIP3 OH2 4954 11.498 4.360 4.432 0.0053 0.8891 0.6302 16127TIP3 H1 4955 11.507 4.296 4.362 -1.5752 0.2363 0.9815 16127TIP3 H2 4956 11.585 4.398 4.441 0.2049 1.1440 -1.8085 16128TIP3 OH2 4957 0.272 1.951 0.118 -0.4711 0.7051 -0.1116 16128TIP3 H1 4958 0.258 2.032 0.069 0.3820 1.3068 0.6154 16128TIP3 H2 4959 0.232 1.968 0.203 1.1653 0.9959 0.6263 16129TIP3 OH2 4960 0.261 8.734 0.617 -0.0732 0.5570 -0.3005 16129TIP3 H1 4961 0.167 8.718 0.621 -0.1701 1.2064 0.0460 16129TIP3 H2 4962 0.299 8.647 0.601 -0.6707 0.1473 0.4298 16130TIP3 OH2 4963 1.670 7.594 3.047 0.3126 -0.3121 -0.4479 16130TIP3 H1 4964 1.627 7.535 3.108 3.4645 -0.3810 2.0138 16130TIP3 H2 4965 1.599 7.631 2.995 -2.1591 -3.4446 0.3668 16131TIP3 OH2 4966 3.828 0.375 11.934 -0.1971 -0.4262 -0.3232 16131TIP3 H1 4967 3.907 0.355 11.986 -0.3395 1.8501 0.9032 16131TIP3 H2 4968 3.862 0.413 11.853 -0.0306 -1.3119 -0.6837 16132TIP3 OH2 4969 5.108 3.257 10.400 -0.5776 -0.4560 0.5581 16132TIP3 H1 4970 5.171 3.209 10.453 -0.6930 -0.8175 0.3666 16132TIP3 H2 4971 5.030 3.264 10.455 -0.5053 -0.3466 0.6461 16133TIP3 OH2 4972 9.601 7.163 0.312 -0.3142 0.0934 -0.6971 16133TIP3 H1 4973 9.678 7.108 0.324 -0.2974 -0.1714 -1.9297 16133TIP3 H2 4974 9.528 7.109 0.343 -0.1865 -0.2762 -1.0312 16134TIP3 OH2 4975 11.788 1.130 8.417 -0.4502 -0.6360 -0.2277 16134TIP3 H1 4976 11.720 1.197 8.416 -0.4209 -0.6070 -0.2890 16134TIP3 H2 4977 11.740 1.048 8.425 -0.3660 -0.4698 3.0694 16135TIP3 OH2 4978 11.811 6.631 10.769 0.1555 0.5500 -0.7813 16135TIP3 H1 4979 11.872 6.693 10.811 0.1663 -0.6696 1.1525 16135TIP3 H2 4980 11.776 6.580 10.842 -2.2707 0.3644 -1.9828 16136TIP3 OH2 4981 11.710 3.580 8.739 -0.8610 0.2835 0.2600 16136TIP3 H1 4982 11.648 3.639 8.782 -2.4675 -1.4303 0.4402 16136TIP3 H2 4983 11.793 3.595 8.784 -0.9163 3.0923 -0.3955 16137TIP3 OH2 4984 4.641 8.558 5.297 0.3191 0.1397 -0.6373 16137TIP3 H1 4985 4.557 8.562 5.253 -0.1818 -0.4810 0.2358 16137TIP3 H2 4986 4.644 8.638 5.350 -0.6880 -0.8418 0.9838 16138TIP3 OH2 4987 4.995 7.799 8.924 0.1518 -0.3309 0.1140 16138TIP3 H1 4988 5.031 7.785 8.836 1.1639 -1.4854 0.6842 16138TIP3 H2 4989 5.071 7.793 8.982 -0.5609 0.0448 1.1054 16139TIP3 OH2 4990 4.051 7.120 12.555 -0.4348 -0.2048 0.4019 16139TIP3 H1 4991 3.986 7.186 12.581 -0.0479 -0.1526 1.2741 16139TIP3 H2 4992 4.002 7.038 12.553 -0.1685 -0.5173 3.0095 16140TIP3 OH2 4993 11.277 3.552 1.553 -0.1970 -0.5451 0.1667 16140TIP3 H1 4994 11.339 3.480 1.541 1.6267 1.0878 -0.6390 16140TIP3 H2 4995 11.317 3.606 1.621 -1.5644 -0.2755 0.7828 16141TIP3 OH2 4996 5.828 8.521 4.192 -0.0285 0.6460 -0.8686 16141TIP3 H1 4997 5.844 8.577 4.268 1.1858 -0.0419 -0.5819 16141TIP3 H2 4998 5.775 8.574 4.133 -1.5306 0.9762 0.7210 16142TIP3 OH2 4999 7.042 1.895 3.191 -0.5066 0.0197 0.5122 16142TIP3 H1 5000 7.021 1.828 3.257 -1.6396 0.6537 0.8151 16142TIP3 H2 5001 7.073 1.969 3.243 -2.5548 0.9671 0.4732 16143TIP3 OH2 5002 9.015 5.386 10.769 -0.2889 -0.6067 -0.8043 16143TIP3 H1 5003 8.969 5.303 10.784 0.2610 -1.0516 -1.5355 16143TIP3 H2 5004 8.945 5.451 10.764 -0.7611 -1.0962 -0.6990 16144TIP3 OH2 5005 4.685 1.667 0.117 -0.4509 0.0114 -0.0260 16144TIP3 H1 5006 4.778 1.660 0.138 -0.8081 -1.1418 1.3612 16144TIP3 H2 5007 4.641 1.664 0.203 -1.8113 -0.5613 -0.7129 16145TIP3 OH2 5008 11.072 5.807 0.848 -0.1012 0.0119 0.0012 16145TIP3 H1 5009 11.060 5.726 0.798 -0.5249 0.9292 -1.4252 16145TIP3 H2 5010 11.027 5.874 0.797 0.6333 1.2487 0.9166 16146TIP3 OH2 5011 11.779 7.055 9.284 -0.0293 -0.7222 -0.0717 16146TIP3 H1 5012 11.865 7.021 9.309 0.2659 0.7234 1.0527 16146TIP3 H2 5013 11.790 7.150 9.285 -1.6653 -0.5057 0.2154 16147TIP3 OH2 5014 3.878 9.437 3.564 -0.3844 -0.3531 -0.0397 16147TIP3 H1 5015 3.814 9.365 3.561 -1.3359 0.5011 -1.5837 16147TIP3 H2 5016 3.922 9.433 3.478 0.3332 0.2389 0.2879 16148TIP3 OH2 5017 3.229 8.677 11.652 -0.0127 0.1222 0.1200 16148TIP3 H1 5018 3.243 8.618 11.727 0.3534 -0.4413 -0.3834 16148TIP3 H2 5019 3.281 8.638 11.582 -2.0854 -0.6045 -1.0985 16149TIP3 OH2 5020 9.168 4.147 9.233 0.4229 -0.0084 -0.0282 16149TIP3 H1 5021 9.149 4.061 9.195 1.8488 -0.9920 1.3461 16149TIP3 H2 5022 9.186 4.129 9.325 -0.8745 2.0084 0.7095 16150TIP3 OH2 5023 9.178 1.499 11.139 -0.0188 -0.3288 -0.0659 16150TIP3 H1 5024 9.135 1.428 11.091 0.1085 -1.6185 1.6266 16150TIP3 H2 5025 9.109 1.537 11.193 0.1605 0.0922 -0.1325 16151TIP3 OH2 5026 7.046 2.172 9.910 0.1101 0.1061 0.5135 16151TIP3 H1 5027 7.034 2.266 9.897 2.6854 0.3843 -0.4404 16151TIP3 H2 5028 7.003 2.131 9.835 -0.5628 0.5293 0.6588 16152TIP3 OH2 5029 8.600 2.824 10.401 -0.1082 -0.1955 0.4887 16152TIP3 H1 5030 8.661 2.888 10.363 -0.8267 -0.2621 -0.8328 16152TIP3 H2 5031 8.646 2.740 10.394 -0.7712 -0.4378 -1.6239 16153TIP3 OH2 5032 3.163 11.206 10.041 0.0132 0.0523 0.0373 16153TIP3 H1 5033 3.251 11.200 10.005 0.3117 1.0717 0.5625 16153TIP3 H2 5034 3.116 11.262 9.978 -0.6720 -1.5844 -0.9716 16154TIP3 OH2 5035 10.393 7.196 2.459 -0.1473 -0.4131 -0.2135 16154TIP3 H1 5036 10.463 7.228 2.516 -0.9955 1.6731 -0.2293 16154TIP3 H2 5037 10.437 7.172 2.378 0.7343 -0.6775 0.3356 16155TIP3 OH2 5038 9.773 2.953 8.118 0.7546 0.2602 -0.4573 16155TIP3 H1 5039 9.681 2.964 8.142 1.4424 1.3147 2.0817 16155TIP3 H2 5040 9.812 3.040 8.133 2.4109 -0.4958 -0.1095 16156TIP3 OH2 5041 7.102 3.868 2.807 0.7094 -0.5199 0.0757 16156TIP3 H1 5042 7.108 3.837 2.897 -0.8871 0.8714 0.7250 16156TIP3 H2 5043 7.098 3.789 2.754 -1.8371 -1.4780 1.5247 16157TIP3 OH2 5044 11.575 3.370 2.546 -0.4338 -0.1109 -0.4896 16157TIP3 H1 5045 11.618 3.445 2.505 1.6528 0.0232 1.7320 16157TIP3 H2 5046 11.512 3.409 2.606 -0.9937 -0.2261 -0.9907 16158TIP3 OH2 5047 10.609 11.874 9.922 -0.2598 -0.0403 0.2476 16158TIP3 H1 5048 10.658 11.805 9.968 2.2246 0.4563 -1.4676 16158TIP3 H2 5049 10.539 11.827 9.876 -1.4218 -0.7970 2.6028 16159TIP3 OH2 5050 4.452 3.795 2.734 0.3953 0.3154 -0.3272 16159TIP3 H1 5051 4.522 3.736 2.704 -0.8525 -1.8163 0.7386 16159TIP3 H2 5052 4.382 3.782 2.671 0.1761 0.8221 -0.1880 16160TIP3 OH2 5053 7.240 4.495 11.397 -0.0955 0.3757 0.2477 16160TIP3 H1 5054 7.243 4.555 11.471 -0.9826 0.1598 0.4786 16160TIP3 H2 5055 7.206 4.549 11.325 2.1078 0.9588 -0.4088 16161TIP3 OH2 5056 2.660 4.320 11.074 -0.2264 0.4756 0.6131 16161TIP3 H1 5057 2.652 4.272 11.157 1.1662 1.6793 1.4930 16161TIP3 H2 5058 2.733 4.277 11.030 0.4872 1.2463 1.0320 16162TIP3 OH2 5059 5.970 0.484 10.571 -0.6632 0.5392 0.7208 16162TIP3 H1 5060 6.024 0.552 10.611 1.1252 0.1767 -0.9049 16162TIP3 H2 5061 5.949 0.519 10.484 -0.9500 -0.3707 0.4145 16163TIP3 OH2 5062 1.900 3.058 9.336 0.7539 0.2225 -0.5056 16163TIP3 H1 5063 1.969 3.066 9.401 -1.6730 0.8733 2.1823 16163TIP3 H2 5064 1.889 3.146 9.301 0.1415 0.5223 0.3980 16164TIP3 OH2 5065 11.662 0.410 11.476 -0.0390 0.4722 -0.0445 16164TIP3 H1 5066 11.753 0.435 11.491 0.3552 -0.4738 -0.7564 16164TIP3 H2 5067 11.635 0.464 11.402 0.2111 0.1563 -0.3687 16165TIP3 OH2 5068 1.447 3.428 12.713 0.4369 0.6495 0.1455 16165TIP3 H1 5069 1.375 3.491 12.725 0.8120 0.8654 1.5404 16165TIP3 H2 5070 1.455 3.418 12.619 -2.1621 -0.2561 -0.0495 16166TIP3 OH2 5071 11.036 8.429 2.181 0.1878 0.0181 -0.4147 16166TIP3 H1 5072 11.086 8.378 2.245 -3.2086 -1.0910 1.6272 16166TIP3 H2 5073 11.050 8.520 2.207 -0.6867 -0.3859 1.7161 16167TIP3 OH2 5074 7.891 2.708 12.787 0.2133 0.0981 0.0353 16167TIP3 H1 5075 7.853 2.779 12.736 3.5402 0.9568 -1.5544 16167TIP3 H2 5076 7.912 2.748 12.871 0.4139 0.4832 -0.1951 16168TIP3 OH2 5077 1.586 3.277 2.259 -0.4525 -0.0216 0.5158 16168TIP3 H1 5078 1.531 3.247 2.331 -0.7255 1.2297 0.8575 16168TIP3 H2 5079 1.656 3.212 2.254 -0.4411 -0.1496 1.9019 16169TIP3 OH2 5080 2.784 0.040 8.528 0.4218 -0.3978 0.1577 16169TIP3 H1 5081 2.829 0.020 8.446 -0.4802 -3.3834 0.2540 16169TIP3 H2 5082 2.736 0.121 8.511 1.1418 -0.3536 -1.8837 16170TIP3 OH2 5083 0.066 10.795 2.099 -0.5040 -0.2627 0.3022 16170TIP3 H1 5084 -0.010 10.739 2.112 -1.2932 0.8218 0.4643 16170TIP3 H2 5085 0.047 10.843 2.018 0.0444 -0.0456 0.2999 16171TIP3 OH2 5086 2.056 9.174 8.357 -0.1172 -0.3411 0.1216 16171TIP3 H1 5087 2.063 9.263 8.391 0.0605 0.3676 -1.6470 16171TIP3 H2 5088 2.073 9.183 8.263 0.4933 -2.3294 -0.0073 16172TIP3 OH2 5089 4.223 2.942 3.296 0.0479 0.0771 0.2415 16172TIP3 H1 5090 4.211 2.875 3.363 -0.1158 0.6572 0.7960 16172TIP3 H2 5091 4.177 2.908 3.220 -2.0894 0.6162 1.2193 16173TIP3 OH2 5092 10.943 4.131 12.487 -0.5659 0.0446 0.5918 16173TIP3 H1 5093 10.869 4.192 12.492 0.7181 1.8020 -0.5580 16173TIP3 H2 5094 10.979 4.130 12.576 -0.9085 0.5607 0.7416 16174TIP3 OH2 5095 0.706 1.461 12.008 -0.3268 -0.0412 0.0791 16174TIP3 H1 5096 0.680 1.371 11.988 -0.4585 -0.1684 0.7931 16174TIP3 H2 5097 0.652 1.515 11.951 -1.5070 -0.3487 0.8798 16175TIP3 OH2 5098 9.613 11.817 11.845 -0.7513 0.9157 -0.4507 16175TIP3 H1 5099 9.647 11.820 11.756 -0.5180 -0.2012 -0.4208 16175TIP3 H2 5100 9.681 11.771 11.895 -1.3304 0.6249 0.0842 16176TIP3 OH2 5101 3.998 0.193 4.768 -0.7748 -0.3360 0.1184 16176TIP3 H1 5102 3.979 0.265 4.707 1.0817 2.2370 2.3144 16176TIP3 H2 5103 4.046 0.129 4.715 0.9134 1.8530 -1.2156 16177TIP3 OH2 5104 11.157 9.864 12.782 0.6796 -0.3153 -0.3785 16177TIP3 H1 5105 11.097 9.790 12.776 0.2076 -0.0191 0.4601 16177TIP3 H2 5106 11.185 9.864 12.874 0.4555 0.7039 -0.3029 16178TIP3 OH2 5107 5.565 5.840 1.613 0.3031 -0.4513 0.6984 16178TIP3 H1 5108 5.541 5.750 1.593 -2.6632 0.0216 1.5730 16178TIP3 H2 5109 5.481 5.886 1.620 1.6932 2.7099 -1.0622 16179TIP3 OH2 5110 1.996 2.334 12.230 -0.1473 0.3847 -0.0416 16179TIP3 H1 5111 1.951 2.416 12.211 -1.3845 -0.0005 1.0883 16179TIP3 H2 5112 2.064 2.358 12.294 0.5294 0.7708 -0.8868 16180TIP3 OH2 5113 4.165 5.312 3.843 0.6264 -0.1602 0.0095 16180TIP3 H1 5114 4.166 5.265 3.759 -0.3011 -0.2893 0.0565 16180TIP3 H2 5115 4.257 5.323 3.865 0.8952 -2.1936 0.1237 16181TIP3 OH2 5116 2.905 2.919 11.058 0.2804 -0.2903 -0.0224 16181TIP3 H1 5117 2.998 2.938 11.051 0.2917 0.0039 0.8649 16181TIP3 H2 5118 2.899 2.847 11.121 -0.1141 -0.0714 0.1979 16182TIP3 OH2 5119 11.265 9.087 1.851 0.3572 -0.2704 -0.2720 16182TIP3 H1 5120 11.209 9.069 1.776 0.3983 -0.5826 -0.2269 16182TIP3 H2 5121 11.233 9.170 1.885 0.9928 0.4051 -1.2466 16183TIP3 OH2 5122 9.258 2.991 10.890 -0.6658 -0.5071 0.7608 16183TIP3 H1 5123 9.173 2.950 10.908 -0.1359 -1.5876 0.8758 16183TIP3 H2 5124 9.311 2.921 10.852 -0.7514 0.8569 -2.2052 16184TIP3 OH2 5125 1.674 7.585 2.190 -0.0541 0.4189 0.0439 16184TIP3 H1 5126 1.609 7.653 2.172 -0.5073 0.3788 1.4051 16184TIP3 H2 5127 1.632 7.504 2.161 -0.2937 0.4883 0.1965 16185TIP3 OH2 5128 5.032 7.206 11.300 0.3677 -0.0634 0.1964 16185TIP3 H1 5129 5.057 7.134 11.242 0.8531 0.2838 -0.0238 16185TIP3 H2 5130 5.056 7.285 11.253 0.8006 0.2235 0.8826 16186TIP3 OH2 5131 0.490 1.685 2.731 0.1325 -0.0513 0.1870 16186TIP3 H1 5132 0.575 1.723 2.711 -0.1356 0.6500 0.3578 16186TIP3 H2 5133 0.510 1.595 2.757 0.8702 0.2657 0.7551 16187TIP3 OH2 5134 1.367 0.873 3.763 -0.2394 0.4565 0.0151 16187TIP3 H1 5135 1.295 0.834 3.812 1.7078 -1.1944 1.7607 16187TIP3 H2 5136 1.403 0.940 3.821 0.2183 0.6251 -0.4542 16188TIP3 OH2 5137 5.036 2.785 0.841 -0.1595 0.1397 0.0355 16188TIP3 H1 5138 4.953 2.819 0.874 0.0726 0.4111 0.3367 16188TIP3 H2 5139 5.081 2.862 0.807 0.4855 0.1854 0.9693 16189TIP3 OH2 5140 5.341 5.241 8.956 0.5021 -0.0149 -0.4073 16189TIP3 H1 5141 5.404 5.311 8.943 -0.2569 0.3577 -2.2882 16189TIP3 H2 5142 5.258 5.286 8.975 -0.1863 -0.3147 -2.4950 16190TIP3 OH2 5143 7.648 6.980 10.750 -0.3760 0.0627 -0.7297 16190TIP3 H1 5144 7.702 7.028 10.813 -0.4407 1.2932 -1.5902 16190TIP3 H2 5145 7.560 6.982 10.788 -0.7937 2.3833 -1.6620 16191TIP3 OH2 5146 3.276 7.261 12.723 0.0379 -0.3067 -0.2695 16191TIP3 H1 5147 3.356 7.295 12.763 0.6418 -1.9120 -0.0128 16191TIP3 H2 5148 3.206 7.315 12.759 0.9465 0.7872 -0.0802 16192TIP3 OH2 5149 8.212 0.388 9.239 -0.5927 -0.0379 -0.2688 16192TIP3 H1 5150 8.298 0.403 9.201 -0.3345 2.5674 1.1468 16192TIP3 H2 5151 8.157 0.361 9.165 0.9915 0.0203 -1.5133 16193TIP3 OH2 5152 0.408 9.118 1.026 -0.0040 -0.0628 0.1559 16193TIP3 H1 5153 0.484 9.096 1.080 -2.2961 -3.3441 2.5118 16193TIP3 H2 5154 0.400 9.045 0.964 -1.2269 0.1708 -0.0016 16194TIP3 OH2 5155 7.439 1.033 11.109 0.1108 -0.1173 0.1864 16194TIP3 H1 5156 7.396 1.030 11.024 0.1775 -0.1536 0.1547 16194TIP3 H2 5157 7.531 1.052 11.089 1.3138 -5.0632 -0.1611 16195TIP3 OH2 5158 5.250 8.102 2.552 0.2373 -0.0901 -0.3950 16195TIP3 H1 5159 5.186 8.164 2.588 0.0215 -1.1511 1.1288 16195TIP3 H2 5160 5.245 8.026 2.609 2.3067 -0.5236 -0.7019 16196TIP3 OH2 5161 3.137 11.559 4.091 0.5842 -0.0080 -0.2563 16196TIP3 H1 5162 3.113 11.533 4.180 -0.1470 -1.7111 -0.9044 16196TIP3 H2 5163 3.087 11.640 4.076 -0.1927 -0.3281 0.4776 16197TIP3 OH2 5164 6.521 11.559 1.021 0.3178 0.1919 0.1635 16197TIP3 H1 5165 6.562 11.615 0.955 0.9736 -0.6974 -0.1956 16197TIP3 H2 5166 6.494 11.481 0.973 -1.8856 0.7594 0.3702 16198TIP3 OH2 5167 5.798 7.197 1.245 -0.1539 0.3035 -0.3079 16198TIP3 H1 5168 5.849 7.206 1.326 0.7447 1.7724 -0.9942 16198TIP3 H2 5169 5.810 7.281 1.200 -1.4942 -0.1052 -1.4779 16199TIP3 OH2 5170 10.802 4.040 2.466 0.7187 -0.0396 0.1455 16199TIP3 H1 5171 10.725 4.089 2.436 0.5513 -0.8303 -0.7515 16199TIP3 H2 5172 10.770 3.951 2.479 1.4820 -0.3748 -0.2377 16200TIP3 OH2 5173 4.289 5.080 10.933 0.5242 -0.3375 -0.0064 16200TIP3 H1 5174 4.281 5.168 10.970 -3.3563 -1.4622 2.4081 16200TIP3 H2 5175 4.281 5.093 10.839 2.0821 1.9772 0.0861 16201TIP3 OH2 5176 8.190 2.852 0.953 0.5052 0.4670 -0.1305 16201TIP3 H1 5177 8.203 2.780 1.015 -2.0308 -1.9199 -2.0905 16201TIP3 H2 5178 8.251 2.834 0.882 0.4915 0.7875 -0.2252 16202TIP3 OH2 5179 1.157 10.161 0.990 -0.3857 -0.4185 0.3042 16202TIP3 H1 5180 1.239 10.116 0.973 -0.8413 -1.0896 -0.1733 16202TIP3 H2 5181 1.124 10.122 1.071 -0.1475 -0.0247 0.5914 16203TIP3 OH2 5182 8.280 3.881 8.213 0.5773 0.1288 -0.7944 16203TIP3 H1 5183 8.371 3.870 8.241 1.2051 0.8011 -2.3901 16203TIP3 H2 5184 8.261 3.803 8.161 -1.0370 -1.7946 2.3918 16204TIP3 OH2 5185 7.731 9.816 0.594 -0.1197 0.1801 0.3167 16204TIP3 H1 5186 7.712 9.734 0.550 1.0084 0.5904 -0.9998 16204TIP3 H2 5187 7.731 9.795 0.687 0.1926 -1.3115 -0.0059 16205TIP3 OH2 5188 5.487 2.459 10.592 0.2547 -0.4781 0.2645 16205TIP3 H1 5189 5.411 2.482 10.645 -0.7292 -1.3964 -0.7040 16205TIP3 H2 5190 5.472 2.502 10.508 2.1153 1.5144 0.8438 16206TIP3 OH2 5191 8.595 8.058 10.869 0.0437 0.6925 0.1562 16206TIP3 H1 5192 8.550 8.000 10.930 -0.5642 0.7747 -0.2076 16206TIP3 H2 5193 8.656 8.107 10.924 -0.2766 0.5467 0.6504 16207TIP3 OH2 5194 1.804 9.787 3.666 0.1729 0.0366 -0.7389 16207TIP3 H1 5195 1.871 9.730 3.704 -1.1222 -2.0207 -1.3679 16207TIP3 H2 5196 1.822 9.785 3.572 -0.5082 -0.2250 -0.8734 16208TIP3 OH2 5197 7.717 5.474 12.860 0.3941 -0.0223 -0.3369 16208TIP3 H1 5198 7.693 5.394 12.814 0.7231 -0.7509 0.7497 16208TIP3 H2 5199 7.725 5.449 12.952 -0.9201 1.5530 0.2605 16209TIP3 OH2 5200 10.731 6.990 9.352 -0.4357 -0.9168 0.1341 16209TIP3 H1 5201 10.637 7.001 9.368 -0.6344 1.1560 -1.9645 16209TIP3 H2 5202 10.736 6.914 9.294 -0.8754 -0.7407 -0.1437 16210TIP3 OH2 5203 9.992 11.083 10.795 0.0679 0.1334 -0.2795 16210TIP3 H1 5204 10.074 11.091 10.745 -0.7673 0.7797 -1.6238 16210TIP3 H2 5205 9.981 11.170 10.834 0.3822 -0.1776 0.5255 16211TIP3 OH2 5206 8.609 8.528 10.954 -0.1888 -0.3404 -0.4327 16211TIP3 H1 5207 8.576 8.438 10.965 -0.4109 -0.1151 0.9484 16211TIP3 H2 5208 8.558 8.579 11.016 -0.2282 0.7996 -1.3854 16212TIP3 OH2 5209 2.366 8.295 2.373 -0.6424 0.2581 0.2763 16212TIP3 H1 5210 2.455 8.282 2.408 -1.0405 -0.1600 1.1656 16212TIP3 H2 5211 2.368 8.252 2.288 0.3071 1.1561 -0.1700 16213TIP3 OH2 5212 2.476 5.877 9.149 -0.3683 0.1433 0.7021 16213TIP3 H1 5213 2.502 5.925 9.227 -0.5604 1.1270 0.1711 16213TIP3 H2 5214 2.444 5.944 9.088 -1.2072 -0.7123 0.1710 16214TIP3 OH2 5215 11.466 0.404 2.695 0.1844 -0.0443 -0.1355 16214TIP3 H1 5216 11.467 0.318 2.736 -0.1745 -0.2867 -0.6288 16214TIP3 H2 5217 11.511 0.461 2.758 0.5468 -0.6142 0.1294 16215TIP3 OH2 5218 4.968 1.028 12.438 0.7236 -0.6690 -0.2408 16215TIP3 H1 5219 4.949 0.976 12.360 0.7568 -2.4270 0.8652 16215TIP3 H2 5220 4.916 0.989 12.507 0.4258 1.0759 0.5815 16216TIP3 OH2 5221 4.272 3.385 4.294 0.2543 -0.3670 0.0852 16216TIP3 H1 5222 4.307 3.423 4.214 0.5902 0.8240 0.7650 16216TIP3 H2 5223 4.208 3.449 4.326 1.1825 -0.0893 1.5181 16217TIP3 OH2 5224 0.954 0.198 9.079 0.6857 -0.3633 -0.2631 16217TIP3 H1 5225 0.862 0.185 9.100 0.5084 0.1481 -0.6964 16217TIP3 H2 5226 0.979 0.277 9.127 0.2649 0.8380 -1.9260 16218TIP3 OH2 5227 6.160 10.508 0.571 0.5359 0.3834 0.0739 16218TIP3 H1 5228 6.095 10.438 0.580 1.2058 -0.1532 0.8361 16218TIP3 H2 5229 6.143 10.545 0.484 -0.3472 -0.1911 -0.0163 16219TIP3 OH2 5230 11.193 7.830 1.059 0.4103 -0.1244 0.2630 16219TIP3 H1 5231 11.269 7.836 1.117 1.5412 -1.2108 -1.0354 16219TIP3 H2 5232 11.153 7.916 1.063 2.3428 0.8286 0.1676 16220TIP3 OH2 5233 0.990 2.998 2.494 0.3541 0.3481 0.0463 16220TIP3 H1 5234 0.943 3.055 2.555 0.0101 2.0951 -1.7684 16220TIP3 H2 5235 1.073 3.043 2.478 -0.1339 0.6267 -1.8195 16221TIP3 OH2 5236 5.026 6.704 10.923 0.1910 1.3645 -0.4293 16221TIP3 H1 5237 5.078 6.783 10.934 0.1520 1.4091 -0.5698 16221TIP3 H2 5238 5.072 6.654 10.856 1.0594 0.5626 0.7256 16222TIP3 OH2 5239 2.605 5.433 11.102 0.0579 0.1760 -0.3566 16222TIP3 H1 5240 2.515 5.407 11.119 -0.4686 1.0776 -1.5810 16222TIP3 H2 5241 2.597 5.506 11.040 1.5725 1.1835 0.5894 16223TIP3 OH2 5242 7.624 2.922 0.483 0.1615 0.3279 -0.3021 16223TIP3 H1 5243 7.542 2.951 0.523 -0.3664 -0.3422 -0.8611 16223TIP3 H2 5244 7.620 2.955 0.393 1.2615 1.6859 0.1174 16224TIP3 OH2 5245 8.804 9.035 0.602 -0.4246 0.3214 -0.8926 16224TIP3 H1 5246 8.742 9.108 0.595 -0.7913 -0.0082 -1.1081 16224TIP3 H2 5247 8.890 9.077 0.601 -0.6158 0.7215 -1.5596 16225TIP3 OH2 5248 1.536 10.289 2.734 0.2432 0.3269 0.0549 16225TIP3 H1 5249 1.452 10.245 2.721 -0.0160 0.7987 0.0864 16225TIP3 H2 5250 1.530 10.324 2.823 0.4618 0.3875 0.0456 16226TIP3 OH2 5251 8.904 11.578 1.929 0.3532 0.8366 -0.1212 16226TIP3 H1 5252 8.933 11.546 2.014 1.6277 -1.1312 -1.2360 16226TIP3 H2 5253 8.838 11.645 1.950 -0.9782 -1.0864 2.3940 16227TIP3 OH2 5254 7.243 1.688 3.079 -0.2230 0.2857 0.1074 16227TIP3 H1 5255 7.163 1.725 3.116 -0.0287 0.5920 0.2354 16227TIP3 H2 5256 7.303 1.682 3.154 -0.9297 -2.3114 0.5534 16228TIP3 OH2 5257 0.370 11.685 0.071 0.6786 -0.1800 -0.1597 16228TIP3 H1 5258 0.363 11.591 0.058 2.7199 -1.0728 3.6864 16228TIP3 H2 5259 0.307 11.705 0.140 -0.3223 1.5166 -1.4756 16229TIP3 OH2 5260 10.231 1.851 10.127 0.3128 0.0431 -0.1090 16229TIP3 H1 5261 10.231 1.934 10.080 -2.0413 0.3018 0.2261 16229TIP3 H2 5262 10.300 1.800 10.085 -0.1849 1.0830 -2.3427 16230TIP3 OH2 5263 7.942 0.275 9.089 0.0872 -0.0856 0.2129 16230TIP3 H1 5264 8.006 0.320 9.035 0.6851 -2.0242 -0.7684 16230TIP3 H2 5265 7.979 0.187 9.102 -1.7372 -0.8151 0.7430 16231TIP3 OH2 5266 4.620 10.238 8.835 -0.6607 0.3611 -0.1944 16231TIP3 H1 5267 4.637 10.173 8.767 0.3963 1.5351 -1.1013 16231TIP3 H2 5268 4.539 10.209 8.876 -0.3891 -1.3362 -0.7790 16232TIP3 OH2 5269 1.285 2.817 1.490 -0.1226 0.4039 0.0406 16232TIP3 H1 5270 1.343 2.801 1.564 1.1570 1.0356 -0.8036 16232TIP3 H2 5271 1.341 2.813 1.413 -1.6831 -1.7216 -1.0758 16233TIP3 OH2 5272 4.287 7.166 8.991 0.3476 -0.0760 0.5710 16233TIP3 H1 5273 4.281 7.195 8.900 1.3535 -0.7095 0.2970 16233TIP3 H2 5274 4.379 7.177 9.014 0.1209 -0.0363 1.4765 16234TIP3 OH2 5275 11.796 5.474 0.751 0.0481 -0.0835 -0.5371 16234TIP3 H1 5276 11.869 5.517 0.706 2.9682 -3.7285 0.2568 16234TIP3 H2 5277 11.833 5.445 0.834 -3.2551 0.4811 1.3031 16235TIP3 OH2 5278 8.067 2.775 11.218 -0.3881 -0.0272 0.1525 16235TIP3 H1 5279 8.000 2.843 11.206 -0.3604 0.1317 0.8726 16235TIP3 H2 5280 8.146 2.823 11.242 0.0144 -0.2111 -0.7378 16236TIP3 OH2 5281 2.478 3.568 4.778 0.2715 -0.5117 -0.1098 16236TIP3 H1 5282 2.424 3.538 4.851 -0.4660 -0.3451 -0.5669 16236TIP3 H2 5283 2.561 3.592 4.817 -0.6413 1.1128 0.9580 16237TIP3 OH2 5284 7.413 8.579 10.519 -0.3084 0.1466 0.6678 16237TIP3 H1 5285 7.435 8.627 10.439 0.4793 1.2589 1.5353 16237TIP3 H2 5286 7.450 8.491 10.505 1.7712 0.9649 0.6808 16238TIP3 OH2 5287 11.677 6.757 3.687 -0.0208 0.0149 -0.1367 16238TIP3 H1 5288 11.675 6.733 3.595 0.9407 -3.2306 0.5346 16238TIP3 H2 5289 11.740 6.696 3.726 -0.7809 0.9021 2.7468 16239TIP3 OH2 5290 8.040 1.437 11.074 0.0938 -0.2791 -0.2361 16239TIP3 H1 5291 7.963 1.492 11.086 0.0942 -0.1326 -0.8501 16239TIP3 H2 5292 8.028 1.397 10.988 0.5059 -0.5678 -0.1620 16240TIP3 OH2 5293 9.645 3.917 8.783 -0.2556 0.4199 0.2447 16240TIP3 H1 5294 9.731 3.941 8.750 -0.0254 0.1319 0.6237 16240TIP3 H2 5295 9.585 3.938 8.712 0.4887 -2.5918 -1.4164 16241TIP3 OH2 5296 3.127 3.059 1.235 -0.2592 0.1686 0.3928 16241TIP3 H1 5297 3.061 3.128 1.237 0.2888 0.7544 -0.6996 16241TIP3 H2 5298 3.159 3.054 1.325 -0.9860 0.6562 0.6914 16242TIP3 OH2 5299 9.532 4.875 0.945 -0.2068 -0.2366 -0.6411 16242TIP3 H1 5300 9.508 4.819 1.019 -0.4100 -1.3737 -1.5448 16242TIP3 H2 5301 9.511 4.964 0.975 -0.8244 -0.7219 0.4428 16243TIP3 OH2 5302 1.289 0.834 9.600 -0.0150 0.1895 0.1959 16243TIP3 H1 5303 1.207 0.842 9.649 -0.7105 -0.1399 -0.8759 16243TIP3 H2 5304 1.264 0.854 9.510 0.7671 -1.3994 -0.4055 16244TIP3 OH2 5305 7.716 7.303 12.589 0.3178 0.4147 0.0288 16244TIP3 H1 5306 7.670 7.383 12.616 1.5475 1.0316 0.3681 16244TIP3 H2 5307 7.742 7.320 12.498 -1.3720 -0.5333 -0.6735 16245TIP3 OH2 5308 0.777 3.734 3.379 0.3879 -0.0968 0.6492 16245TIP3 H1 5309 0.760 3.760 3.469 0.4161 -1.0629 0.9493 16245TIP3 H2 5310 0.809 3.644 3.386 0.3950 -0.1804 -0.3208 16246TIP3 OH2 5311 1.599 6.104 11.545 0.8059 0.2082 -0.3581 16246TIP3 H1 5312 1.663 6.109 11.474 1.2924 -0.1496 0.0456 16246TIP3 H2 5313 1.514 6.110 11.501 1.1148 1.0460 -0.8671 16247TIP3 OH2 5314 3.093 5.384 4.489 -0.4581 0.4575 -0.3288 16247TIP3 H1 5315 3.118 5.414 4.577 -0.2800 -0.3635 -0.0961 16247TIP3 H2 5316 3.011 5.337 4.502 -0.6264 0.6519 -0.6645 16248TIP3 OH2 5317 11.800 1.964 2.210 0.0186 -0.1881 -0.2425 16248TIP3 H1 5318 11.874 1.983 2.152 -0.1363 -1.0235 -0.7416 16248TIP3 H2 5319 11.801 1.868 2.218 -0.5302 -0.1475 0.3868 16249TIP3 OH2 5320 11.895 6.443 1.331 -0.6248 0.3574 0.4192 16249TIP3 H1 5321 11.842 6.463 1.407 0.7666 -1.1490 1.8678 16249TIP3 H2 5322 11.979 6.485 1.349 0.4838 -1.9089 0.8863 16250TIP3 OH2 5323 1.288 10.202 0.468 0.2514 0.3374 -0.3524 16250TIP3 H1 5324 1.259 10.129 0.522 -0.2674 0.9522 0.2214 16250TIP3 H2 5325 1.209 10.254 0.453 0.9474 1.8726 0.9598 16251TIP3 OH2 5326 10.758 11.855 0.175 -0.5686 0.4331 -0.0703 16251TIP3 H1 5327 10.791 11.797 0.243 0.3358 0.3393 -0.5760 16251TIP3 H2 5328 10.705 11.798 0.119 -0.4093 0.2827 -0.0692 16252TIP3 OH2 5329 0.929 8.649 10.630 -0.7510 0.0873 -0.3361 16252TIP3 H1 5330 0.924 8.570 10.577 1.9311 0.5359 -1.4113 16252TIP3 H2 5331 0.982 8.624 10.706 -0.9263 0.5462 -0.0576 16253TIP3 OH2 5332 6.940 0.984 8.544 0.2728 0.3224 -0.3146 16253TIP3 H1 5333 6.877 0.912 8.543 -0.4670 0.8282 1.9687 16253TIP3 H2 5334 6.888 1.062 8.525 0.0512 0.7893 1.9377 16254TIP3 OH2 5335 1.134 4.657 1.031 -1.0083 -0.0166 0.6812 16254TIP3 H1 5336 1.098 4.568 1.031 -0.2284 -0.3981 -1.4950 16254TIP3 H2 5337 1.091 4.699 0.956 -2.0583 1.7897 2.2168 16255TIP3 OH2 5338 3.590 6.655 9.492 0.8016 0.1345 -0.1655 16255TIP3 H1 5339 3.605 6.749 9.498 2.3630 -0.0509 -0.6797 16255TIP3 H2 5340 3.632 6.619 9.571 0.6699 -0.1766 -0.2359 16256TIP3 OH2 5341 6.537 7.123 12.922 -0.0544 -0.1585 -0.1513 16256TIP3 H1 5342 6.472 7.070 12.969 1.3949 -1.6386 0.2923 16256TIP3 H2 5343 6.555 7.073 12.843 0.1199 0.5501 -0.5674 16257TIP3 OH2 5344 10.803 3.919 10.416 0.3380 0.1758 0.0354 16257TIP3 H1 5345 10.870 3.898 10.482 0.7312 -0.4271 -0.5508 16257TIP3 H2 5346 10.767 3.834 10.391 0.7332 0.3295 -1.0962 16258TIP3 OH2 5347 7.398 0.790 12.238 0.1525 -0.0321 -0.1226 16258TIP3 H1 5348 7.335 0.776 12.167 2.3083 0.9117 -2.3859 16258TIP3 H2 5349 7.386 0.882 12.263 -0.7035 -0.4011 0.9132 16259TIP3 OH2 5350 7.539 7.608 1.723 0.0681 0.3016 -0.1886 16259TIP3 H1 5351 7.542 7.690 1.675 -0.5524 1.0939 1.0661 16259TIP3 H2 5352 7.629 7.576 1.721 0.0137 0.1956 -2.0083 16260TIP3 OH2 5353 1.677 5.254 1.913 -0.1642 0.0003 0.0489 16260TIP3 H1 5354 1.617 5.220 1.847 -0.1505 -2.1780 1.0938 16260TIP3 H2 5355 1.754 5.283 1.863 -0.7488 -0.2127 -0.9977 16261TIP3 OH2 5356 11.201 11.254 2.847 0.1895 -0.0875 -0.1849 16261TIP3 H1 5357 11.151 11.333 2.866 0.8321 0.4795 -0.8217 16261TIP3 H2 5358 11.135 11.186 2.832 -0.3604 0.2629 0.5933 16262TIP3 OH2 5359 10.053 3.334 3.401 0.1371 -0.0424 0.3223 16262TIP3 H1 5360 9.976 3.300 3.448 1.2904 -1.8805 0.9671 16262TIP3 H2 5361 10.121 3.269 3.416 1.6941 1.2862 -0.6834 16263TIP3 OH2 5362 11.626 2.829 2.346 0.2690 -0.7269 -0.4703 16263TIP3 H1 5363 11.580 2.765 2.292 -0.3619 -0.6671 -0.0181 16263TIP3 H2 5364 11.558 2.893 2.369 0.4014 -1.0437 0.8470 16264TIP3 OH2 5365 7.733 11.605 9.585 0.3606 -0.4346 -0.7777 16264TIP3 H1 5366 7.694 11.596 9.672 -0.5826 -1.9594 -1.3156 16264TIP3 H2 5367 7.788 11.527 9.574 2.9506 1.2204 -0.4069 16265TIP3 OH2 5368 6.366 7.640 1.376 0.0612 0.4447 -0.0539 16265TIP3 H1 5369 6.447 7.588 1.383 0.4306 0.9343 -0.5640 16265TIP3 H2 5370 6.322 7.605 1.298 0.8788 1.6268 -1.0960 16266TIP3 OH2 5371 0.584 8.364 2.821 0.0555 0.2030 0.1745 16266TIP3 H1 5372 0.534 8.311 2.759 -0.3671 0.0747 0.6158 16266TIP3 H2 5373 0.537 8.446 2.826 -1.0546 -0.4744 1.7827 16267TIP3 OH2 5374 3.011 1.617 12.537 -0.1861 -0.4645 -0.2405 16267TIP3 H1 5375 2.924 1.654 12.550 -0.1733 -0.6699 0.5198 16267TIP3 H2 5376 2.995 1.522 12.530 0.0739 -0.6353 1.1667 16268TIP3 OH2 5377 10.221 11.469 11.741 1.0153 -0.0193 -0.6509 16268TIP3 H1 5378 10.261 11.395 11.695 0.8994 -0.6670 0.2643 16268TIP3 H2 5379 10.149 11.496 11.685 0.1428 -1.5501 -0.3348 16269TIP3 OH2 5380 5.812 5.797 10.576 -0.3071 -0.3390 0.0408 16269TIP3 H1 5381 5.789 5.838 10.660 1.0291 -0.1807 0.3460 16269TIP3 H2 5382 5.728 5.766 10.541 -0.8064 -1.1410 1.8237 16270TIP3 OH2 5383 1.000 5.635 10.189 -0.2230 0.0568 0.0088 16270TIP3 H1 5384 1.076 5.581 10.210 0.7303 1.3863 0.1322 16270TIP3 H2 5385 1.037 5.720 10.166 -1.6163 0.3885 -1.1160 16271TIP3 OH2 5386 11.515 1.124 8.653 0.3046 0.1755 -0.8888 16271TIP3 H1 5387 11.422 1.119 8.631 0.4124 -1.8276 -1.0708 16271TIP3 H2 5388 11.552 1.043 8.618 2.0685 0.7957 -0.5484 16272TIP3 OH2 5389 1.349 2.691 2.287 0.1787 0.9486 -0.1406 16272TIP3 H1 5390 1.383 2.776 2.260 -0.0997 0.4639 -2.1932 16272TIP3 H2 5391 1.254 2.701 2.286 0.1652 0.9558 0.8355 16273TIP3 OH2 5392 2.432 0.499 8.845 -0.6553 -0.3177 -0.3888 16273TIP3 H1 5393 2.402 0.575 8.795 1.9872 1.2206 0.2015 16273TIP3 H2 5394 2.506 0.465 8.795 -0.4539 -1.1680 0.4577 16274TIP3 OH2 5395 10.872 3.106 11.487 0.0045 0.0472 -0.5964 16274TIP3 H1 5396 10.856 3.051 11.410 1.4418 -0.8913 -0.2783 16274TIP3 H2 5397 10.908 3.187 11.451 -1.9847 0.7643 -1.0627 16275TIP3 OH2 5398 1.755 4.329 2.847 -0.0349 0.2220 0.2033 16275TIP3 H1 5399 1.793 4.416 2.834 0.6271 0.1821 1.6688 16275TIP3 H2 5400 1.793 4.276 2.777 -2.0417 1.5371 -2.0050 16276TIP3 OH2 5401 4.864 7.272 0.336 0.5812 0.3434 -0.8236 16276TIP3 H1 5402 4.892 7.362 0.354 -0.0255 0.0822 2.0620 16276TIP3 H2 5403 4.935 7.218 0.370 -0.8560 -0.2331 1.5668 16277TIP3 OH2 5404 7.641 1.042 11.343 -0.0113 -0.6335 0.0525 16277TIP3 H1 5405 7.703 1.048 11.416 -0.0473 -0.3304 0.0609 16277TIP3 H2 5406 7.652 1.125 11.296 -0.6072 -0.4602 0.2134 16278TIP3 OH2 5407 2.485 8.936 9.839 0.3928 -0.2348 -0.3724 16278TIP3 H1 5408 2.522 8.962 9.754 -0.7881 0.8298 -0.5781 16278TIP3 H2 5409 2.433 9.011 9.867 -0.6494 -1.2439 0.4784 16279TIP3 OH2 5410 0.513 9.331 2.871 0.5963 -0.3990 -0.6359 16279TIP3 H1 5411 0.464 9.332 2.788 2.0407 0.6888 -1.5370 16279TIP3 H2 5412 0.518 9.423 2.897 -0.8777 -0.8135 1.3659 16280TIP3 OH2 5413 7.987 8.537 4.352 -0.0338 0.2953 -0.4947 16280TIP3 H1 5414 8.019 8.625 4.374 -3.1943 1.2897 0.8170 16280TIP3 H2 5415 8.066 8.484 4.342 1.9944 3.1097 -0.6349 16281TIP3 OH2 5416 11.631 9.713 2.818 -0.1205 0.5238 0.3665 16281TIP3 H1 5417 11.585 9.655 2.757 -1.0617 0.7834 0.8138 16281TIP3 H2 5418 11.612 9.676 2.905 0.1704 0.8748 0.5832 16282TIP3 OH2 5419 7.294 9.446 10.279 -0.2870 0.0340 -0.0471 16282TIP3 H1 5420 7.205 9.442 10.244 0.3856 -0.5956 -1.7423 16282TIP3 H2 5421 7.334 9.363 10.254 0.7363 0.2324 0.8584 16283TIP3 OH2 5422 6.178 8.971 12.229 -0.0626 -0.1202 -0.5209 16283TIP3 H1 5423 6.264 9.012 12.224 0.4393 -1.2877 -3.7377 16283TIP3 H2 5424 6.193 8.889 12.277 -0.2048 1.2357 2.0254 16284TIP3 OH2 5425 3.630 1.751 12.877 -0.3421 -0.8667 0.2753 16284TIP3 H1 5426 3.671 1.770 12.793 -2.2145 0.9314 -0.3022 16284TIP3 H2 5427 3.673 1.810 12.939 -0.2594 -0.8640 0.2159 16285TIP3 OH2 5428 5.671 0.348 3.287 -0.3608 -0.1734 -0.2579 16285TIP3 H1 5429 5.694 0.257 3.305 1.0186 0.0511 -0.7439 16285TIP3 H2 5430 5.713 0.398 3.358 -1.7573 0.0461 0.4512 16286TIP3 OH2 5431 4.713 7.283 9.624 -0.4477 0.4847 0.2251 16286TIP3 H1 5432 4.705 7.305 9.717 -0.9707 -0.8829 0.5299 16286TIP3 H2 5433 4.630 7.242 9.602 -0.0282 0.0839 -0.6478 16287TIP3 OH2 5434 6.810 9.019 3.911 0.3860 0.2468 0.4618 16287TIP3 H1 5435 6.858 9.100 3.898 -1.0109 1.4144 2.1094 16287TIP3 H2 5436 6.743 9.019 3.842 2.0501 -0.9357 -1.2613 16288TIP3 OH2 5437 2.609 7.894 11.177 -0.2582 0.1180 -0.4980 16288TIP3 H1 5438 2.687 7.914 11.124 0.8377 -0.0410 0.9809 16288TIP3 H2 5439 2.560 7.831 11.124 1.9429 -1.8017 -0.4414 16289TIP3 OH2 5440 1.568 0.968 8.887 0.4179 0.4216 0.5962 16289TIP3 H1 5441 1.477 0.939 8.874 0.8226 -0.0202 -1.6538 16289TIP3 H2 5442 1.599 0.915 8.960 -0.1975 -1.8491 -0.6644 16290TIP3 OH2 5443 1.956 8.744 3.380 0.1993 -0.0642 -0.2085 16290TIP3 H1 5444 2.051 8.744 3.369 0.6863 1.1330 2.9421 16290TIP3 H2 5445 1.943 8.745 3.475 -2.9916 -0.5495 -0.5352 16291TIP3 OH2 5446 9.749 5.844 9.222 -0.0305 0.3065 -0.0279 16291TIP3 H1 5447 9.734 5.758 9.181 1.1347 -0.1460 0.4689 16291TIP3 H2 5448 9.673 5.856 9.280 -0.7478 0.1129 -0.8944 16292TIP3 OH2 5449 6.645 11.301 10.467 -0.1156 0.1688 0.3104 16292TIP3 H1 5450 6.733 11.274 10.492 -0.2654 -0.4180 0.2179 16292TIP3 H2 5451 6.658 11.376 10.409 0.4225 -1.1125 -1.2980 16293TIP3 OH2 5452 2.786 4.248 10.792 -0.5572 -0.3659 -0.4742 16293TIP3 H1 5453 2.790 4.237 10.697 1.1101 -1.1122 -0.3705 16293TIP3 H2 5454 2.863 4.199 10.825 -0.7989 0.3005 1.2088 16294TIP3 OH2 5455 6.887 1.732 2.950 0.2927 -0.2239 0.1260 16294TIP3 H1 5456 6.933 1.772 3.024 0.6989 -1.3812 0.5086 16294TIP3 H2 5457 6.863 1.807 2.895 -0.1728 0.6876 1.4987 16295TIP3 OH2 5458 6.596 4.683 10.148 -0.0418 -0.3517 -0.3045 16295TIP3 H1 5459 6.552 4.762 10.116 -0.7181 -0.7039 -0.2797 16295TIP3 H2 5460 6.596 4.624 10.072 -0.7128 -0.8000 0.0289 16296TIP3 OH2 5461 1.078 7.844 11.487 -0.3151 0.0248 0.0201 16296TIP3 H1 5462 1.091 7.936 11.463 -1.7208 0.7528 1.8201 16296TIP3 H2 5463 1.043 7.804 11.408 0.4764 0.9851 -0.8513 16297TIP3 OH2 5464 7.516 10.293 2.641 -0.6056 0.2775 -0.0551 16297TIP3 H1 5465 7.537 10.386 2.645 -0.5138 0.2030 1.7213 16297TIP3 H2 5466 7.583 10.255 2.583 1.2925 0.8165 1.6874 16298TIP3 OH2 5467 4.351 7.281 0.923 -0.0160 -0.4503 -0.1477 16298TIP3 H1 5468 4.403 7.263 1.001 -0.5444 -0.7159 0.1502 16298TIP3 H2 5469 4.263 7.249 0.945 0.3144 -2.5498 -1.6496 16299TIP3 OH2 5470 6.673 1.160 9.254 -0.2660 -0.3143 0.6620 16299TIP3 H1 5471 6.707 1.161 9.344 1.7656 0.7993 -0.0687 16299TIP3 H2 5472 6.683 1.250 9.224 1.1442 -1.0985 -1.3946 16300TIP3 OH2 5473 6.292 0.946 0.304 -0.0657 0.1214 -0.3586 16300TIP3 H1 5474 6.290 1.042 0.298 0.5119 0.1473 -0.1597 16300TIP3 H2 5475 6.239 0.926 0.381 0.8510 0.3543 0.3368 16301TIP3 OH2 5476 10.016 11.458 0.258 -0.4783 -0.1982 -0.2624 16301TIP3 H1 5477 10.019 11.490 0.348 0.3147 -0.6062 -0.1339 16301TIP3 H2 5478 10.000 11.364 0.266 -0.5482 -0.2120 -0.5497 16302TIP3 OH2 5479 11.428 9.011 11.519 -0.8896 -0.0389 -0.3131 16302TIP3 H1 5480 11.416 8.939 11.456 -1.7574 -0.5275 0.3892 16302TIP3 H2 5481 11.345 9.058 11.517 -0.3924 0.8500 -0.6266 16303TIP3 OH2 5482 6.979 9.196 11.283 0.4697 0.6674 0.4304 16303TIP3 H1 5483 6.892 9.159 11.273 0.2636 1.0769 0.6863 16303TIP3 H2 5484 7.007 9.169 11.371 1.3138 -0.9219 -0.2798 16304TIP3 OH2 5485 0.413 2.821 2.472 0.1500 -0.0509 0.2876 16304TIP3 H1 5486 0.343 2.885 2.458 -0.0800 -0.0876 1.1959 16304TIP3 H2 5487 0.426 2.780 2.386 -0.0408 0.8648 -0.1870 16305TIP3 OH2 5488 6.757 8.095 12.689 -0.1135 0.0300 -0.1413 16305TIP3 H1 5489 6.822 8.076 12.622 0.4816 1.7301 -0.0910 16305TIP3 H2 5490 6.704 8.165 12.652 0.1894 0.9624 1.1085 16306TIP3 OH2 5491 10.420 8.931 10.474 -0.1166 -0.5656 -0.3399 16306TIP3 H1 5492 10.435 9.021 10.502 2.1190 -1.0445 0.1673 16306TIP3 H2 5493 10.448 8.877 10.548 -1.2401 -1.7077 -0.7036 16307TIP3 OH2 5494 5.120 2.412 3.070 0.2437 0.7957 0.8720 16307TIP3 H1 5495 5.208 2.448 3.063 0.0482 0.9495 -2.3406 16307TIP3 H2 5496 5.064 2.475 3.024 -1.0780 -0.5916 0.4814 16308TIP3 OH2 5497 10.630 2.140 3.010 -0.1052 0.7163 0.4313 16308TIP3 H1 5498 10.693 2.160 3.079 1.3347 0.9753 -0.9121 16308TIP3 H2 5499 10.633 2.216 2.952 -0.4027 -0.0116 -0.5677 16309TIP3 OH2 5500 9.200 7.791 1.359 0.2489 -0.0250 0.0642 16309TIP3 H1 5501 9.247 7.717 1.397 1.1074 1.4730 2.1234 16309TIP3 H2 5502 9.107 7.770 1.373 0.5018 -0.3375 1.4742 16310TIP3 OH2 5503 8.420 8.251 9.076 0.4894 0.3335 -0.0023 16310TIP3 H1 5504 8.330 8.271 9.050 0.5368 1.9978 0.9364 16310TIP3 H2 5505 8.414 8.230 9.169 0.8451 -1.5035 -0.3567 16311TIP3 OH2 5506 1.734 2.249 9.399 0.0457 0.1999 0.2075 16311TIP3 H1 5507 1.792 2.227 9.326 -0.0067 -0.4563 0.3584 16311TIP3 H2 5508 1.658 2.290 9.358 0.6928 1.2641 0.0231 16312TIP3 OH2 5509 1.329 5.135 7.835 -0.3401 -0.3818 0.1862 16312TIP3 H1 5510 1.416 5.106 7.809 -0.3546 0.1244 -0.4493 16312TIP3 H2 5511 1.272 5.061 7.814 -0.3125 -0.0759 -1.0163 16313TIP3 OH2 5512 9.522 1.203 8.608 1.0667 0.5297 0.1300 16313TIP3 H1 5513 9.474 1.271 8.560 1.3065 0.7029 0.1344 16313TIP3 H2 5514 9.612 1.212 8.578 1.2155 0.6333 0.6039 16314TIP3 OH2 5515 7.134 4.334 3.717 0.0008 -0.1119 -0.5879 16314TIP3 H1 5516 7.148 4.371 3.629 -0.1302 2.1762 0.2969 16314TIP3 H2 5517 7.044 4.301 3.715 0.1186 -0.4172 -1.4155 16315TIP3 OH2 5518 5.095 2.940 11.789 1.2983 -0.0239 -0.0429 16315TIP3 H1 5519 5.171 2.912 11.739 1.7719 1.4319 -0.1862 16315TIP3 H2 5520 5.097 3.035 11.784 -0.8633 0.0292 -0.5074 16316TIP3 OH2 5521 0.339 2.548 10.016 -0.0328 -0.7002 0.1847 16316TIP3 H1 5522 0.305 2.540 9.927 -2.2699 0.3778 0.8527 16316TIP3 H2 5523 0.431 2.572 10.005 -0.4025 -0.0257 -1.8547 16317TIP3 OH2 5524 0.934 4.843 2.004 -0.9075 0.3447 0.4207 16317TIP3 H1 5525 0.989 4.779 1.958 -1.4484 0.5693 -0.5866 16317TIP3 H2 5526 0.989 4.920 2.015 -1.6047 1.4755 -2.7235 16318TIP3 OH2 5527 9.376 7.964 12.514 0.1227 0.1190 -0.5634 16318TIP3 H1 5528 9.400 8.022 12.586 -2.0255 1.9798 -1.2167 16318TIP3 H2 5529 9.457 7.918 12.492 1.2645 0.8374 1.7994 16319TIP3 OH2 5530 10.199 5.896 1.924 -0.0189 -0.0819 0.3043 16319TIP3 H1 5531 10.294 5.901 1.931 -0.0524 -0.5613 1.2855 16319TIP3 H2 5532 10.170 5.987 1.919 0.4310 0.0954 0.9661 16320TIP3 OH2 5533 5.650 11.588 0.379 -0.2568 0.0053 0.2498 16320TIP3 H1 5534 5.711 11.517 0.358 0.1113 -0.0006 1.3077 16320TIP3 H2 5535 5.663 11.652 0.309 -1.1127 -1.2604 -1.1437 16321TIP3 OH2 5536 3.959 8.785 11.213 1.0078 -0.0031 0.4337 16321TIP3 H1 5537 3.913 8.830 11.284 1.7917 1.0136 0.3151 16321TIP3 H2 5538 3.901 8.713 11.189 -0.0929 0.7019 0.9035 16322TIP3 OH2 5539 1.167 3.530 3.997 -0.0139 0.0346 0.5444 16322TIP3 H1 5540 1.126 3.595 3.941 -0.9537 -1.4856 -0.6204 16322TIP3 H2 5541 1.115 3.532 4.078 -1.1791 -0.5026 -0.1717 16323TIP3 OH2 5542 5.125 0.112 12.340 -0.0395 0.3177 -0.4744 16323TIP3 H1 5543 5.209 0.158 12.337 0.7397 -1.0911 -1.6396 16323TIP3 H2 5544 5.066 0.173 12.384 1.1260 2.0863 -1.2463 16324TIP3 OH2 5545 4.472 2.493 12.459 -0.1370 -0.2800 0.3501 16324TIP3 H1 5546 4.544 2.457 12.407 -0.3308 -0.5730 0.2867 16324TIP3 H2 5547 4.404 2.515 12.396 0.3822 1.2074 0.2572 16325TIP3 OH2 5548 6.866 6.733 0.123 -0.6240 -0.5227 -0.6346 16325TIP3 H1 5549 6.912 6.668 0.069 -3.0746 -1.5634 -1.6233 16325TIP3 H2 5550 6.852 6.807 0.064 0.3573 0.0924 -0.1202 16326TIP3 OH2 5551 1.126 5.223 3.888 -0.4726 -0.3919 -0.5876 16326TIP3 H1 5552 1.069 5.148 3.908 -1.8593 1.2392 2.1058 16326TIP3 H2 5553 1.084 5.266 3.814 -1.7506 -0.2910 0.1588 16327TIP3 OH2 5554 2.864 7.315 8.899 -0.2296 0.0267 0.1086 16327TIP3 H1 5555 2.935 7.298 8.962 1.6647 -1.3356 -2.2194 16327TIP3 H2 5556 2.847 7.409 8.907 3.0694 0.7973 -0.3377 16328TIP3 OH2 5557 8.659 10.428 3.848 0.0150 0.1015 0.3975 16328TIP3 H1 5558 8.719 10.368 3.893 1.2442 1.6718 0.9598 16328TIP3 H2 5559 8.653 10.504 3.906 -1.7247 0.4184 -0.1553 16329TIP3 OH2 5560 11.789 6.544 10.004 -0.1327 0.1697 -0.2699 16329TIP3 H1 5561 11.695 6.546 10.018 -0.0996 -1.5008 0.3997 16329TIP3 H2 5562 11.812 6.634 9.984 -1.7866 0.7052 0.0960 16330TIP3 OH2 5563 10.800 11.264 11.844 -0.2309 0.4366 0.1190 16330TIP3 H1 5564 10.789 11.244 11.751 1.2118 -0.8643 0.1966 16330TIP3 H2 5565 10.716 11.240 11.884 -0.4443 -0.1441 -0.6561 16331TIP3 OH2 5566 8.668 5.963 11.523 -0.3230 -0.8343 0.3710 16331TIP3 H1 5567 8.669 6.037 11.584 2.6503 -1.7484 1.5998 16331TIP3 H2 5568 8.760 5.948 11.502 -1.0788 -2.2585 -2.3163 16332TIP3 OH2 5569 2.742 10.695 9.538 -0.0839 -0.9894 -0.0911 16332TIP3 H1 5570 2.771 10.725 9.452 0.0120 2.5337 1.0029 16332TIP3 H2 5571 2.822 10.673 9.585 0.0762 -0.5064 -0.1322 16333TIP3 OH2 5572 10.936 7.723 1.222 0.2290 -0.6325 0.1478 16333TIP3 H1 5573 11.017 7.755 1.185 0.5208 -1.1677 0.3085 16333TIP3 H2 5574 10.879 7.706 1.147 0.7475 -1.5283 -0.0571 16334TIP3 OH2 5575 9.302 10.806 9.388 0.2463 -0.3564 0.1230 16334TIP3 H1 5576 9.359 10.746 9.436 -0.5888 -1.9467 -0.8185 16334TIP3 H2 5577 9.271 10.868 9.455 -0.0318 -1.8570 1.4266 16335TIP3 OH2 5578 4.227 6.818 9.790 0.2217 0.4137 0.1659 16335TIP3 H1 5579 4.227 6.883 9.860 -2.5279 -1.5282 2.2312 16335TIP3 H2 5580 4.267 6.740 9.830 -0.1902 -0.3353 -0.8368 16336TIP3 OH2 5581 7.904 0.503 4.069 0.1825 0.2202 0.1877 16336TIP3 H1 5582 7.883 0.552 3.990 0.4609 0.0716 0.0178 16336TIP3 H2 5583 7.954 0.428 4.038 0.1838 0.0923 0.4937 16337TIP3 OH2 5584 5.687 4.726 8.556 -0.1949 0.3533 -0.0332 16337TIP3 H1 5585 5.769 4.719 8.606 -0.1933 0.8537 0.0357 16337TIP3 H2 5586 5.688 4.815 8.521 -2.0708 1.4310 2.3713 16338TIP3 OH2 5587 10.903 8.752 1.749 -0.2790 -0.0604 -0.1119 16338TIP3 H1 5588 10.913 8.807 1.826 0.1752 -0.6274 0.2400 16338TIP3 H2 5589 10.903 8.663 1.783 1.4731 -0.3961 -0.8954 16339TIP3 OH2 5590 2.175 1.590 9.048 0.6830 0.8062 -0.3859 16339TIP3 H1 5591 2.235 1.560 9.116 -0.2056 0.1864 0.1391 16339TIP3 H2 5592 2.214 1.672 9.017 1.3106 0.8949 0.5834 16340TIP3 OH2 5593 6.809 3.736 12.422 -0.3142 0.0905 0.1658 16340TIP3 H1 5594 6.819 3.705 12.332 -0.0547 -1.2737 0.6416 16340TIP3 H2 5595 6.717 3.762 12.428 -0.8646 -1.7026 0.0519 16341TIP3 OH2 5596 2.502 5.862 10.239 0.3669 -0.1516 -0.2072 16341TIP3 H1 5597 2.587 5.891 10.207 0.2914 -0.5671 -0.8049 16341TIP3 H2 5598 2.472 5.799 10.174 0.1785 -0.9820 0.6682 16342TIP3 OH2 5599 2.522 -0.023 11.067 0.0579 -0.4923 0.5149 16342TIP3 H1 5600 2.596 0.036 11.053 -1.8271 1.8757 -0.2485 16342TIP3 H2 5601 2.499 -0.010 11.159 -1.1301 1.0480 0.0452 16343TIP3 OH2 5602 1.116 5.971 9.508 -0.2483 0.2117 0.1550 16343TIP3 H1 5603 1.145 5.947 9.420 -0.4138 0.9134 -0.1060 16343TIP3 H2 5604 1.095 5.889 9.551 -1.0382 -0.0779 -0.7761 16344TIP3 OH2 5605 2.638 6.321 9.324 0.0762 0.2007 -0.3162 16344TIP3 H1 5606 2.722 6.283 9.350 -0.5585 -1.2095 -0.2585 16344TIP3 H2 5607 2.660 6.381 9.253 0.8916 -2.0095 -2.0527 16345TIP3 OH2 5608 5.640 10.589 9.938 -0.1098 -0.1219 -0.0271 16345TIP3 H1 5609 5.712 10.608 9.877 1.2959 0.8580 1.8236 16345TIP3 H2 5610 5.572 10.652 9.914 0.8936 1.0867 0.1361 16346TIP3 OH2 5611 1.586 3.796 0.036 0.3213 0.3620 -0.0867 16346TIP3 H1 5612 1.518 3.862 0.022 1.2984 1.4634 0.1895 16346TIP3 H2 5613 1.619 3.778 -0.052 0.8456 1.1326 -0.0602 16347TIP3 OH2 5614 8.214 1.191 1.193 0.1882 0.1910 -0.4002 16347TIP3 H1 5615 8.215 1.191 1.289 -0.4702 1.2771 -0.3855 16347TIP3 H2 5616 8.148 1.126 1.169 -0.3515 0.6233 -0.0986 16348TIP3 OH2 5617 8.767 7.253 2.917 -0.6225 0.0630 -0.1913 16348TIP3 H1 5618 8.687 7.211 2.883 -1.0032 1.7235 -1.4796 16348TIP3 H2 5619 8.796 7.310 2.846 -0.1356 1.9791 1.4653 16349TIP3 OH2 5620 4.121 7.155 8.545 0.3735 -0.6428 0.2390 16349TIP3 H1 5621 4.154 7.138 8.457 1.8976 0.4893 0.5338 16349TIP3 H2 5622 4.029 7.131 8.542 1.2477 -4.6347 -0.5139 16350TIP3 OH2 5623 6.881 8.294 12.928 -0.3501 -0.6149 0.4514 16350TIP3 H1 5624 6.927 8.213 12.949 -0.1950 -0.1395 2.1629 16350TIP3 H2 5625 6.788 8.269 12.926 -0.3423 -0.7710 1.4612 16351TIP3 OH2 5626 11.289 6.151 12.684 0.0916 -0.2256 -0.3973 16351TIP3 H1 5627 11.295 6.065 12.727 -0.9143 -1.5434 -2.6685 16351TIP3 H2 5628 11.208 6.147 12.634 0.3667 1.8237 -1.0946 16352TIP3 OH2 5629 7.891 9.079 12.071 -0.0145 0.2020 -0.0611 16352TIP3 H1 5630 7.796 9.068 12.079 -0.2306 0.5177 -1.7554 16352TIP3 H2 5631 7.927 8.993 12.093 -0.7273 -0.0290 0.2234 16353TIP3 OH2 5632 1.028 5.057 0.342 -0.2855 -0.6355 0.7612 16353TIP3 H1 5633 1.119 5.055 0.372 0.7633 1.4278 -1.8498 16353TIP3 H2 5634 1.031 5.020 0.254 -1.8154 0.2160 0.3099 16354TIP3 OH2 5635 6.261 2.422 12.770 0.2695 -0.1892 -0.0334 16354TIP3 H1 5636 6.266 2.411 12.675 -0.6552 -2.4150 0.1104 16354TIP3 H2 5637 6.194 2.360 12.798 0.0449 0.8911 2.0186 16355TIP3 OH2 5638 8.872 10.357 2.561 0.0484 0.4660 0.2572 16355TIP3 H1 5639 8.871 10.443 2.603 0.6091 -0.6939 2.8493 16355TIP3 H2 5640 8.964 10.341 2.540 0.1572 -0.0358 1.0603 16356TIP3 OH2 5641 0.011 3.947 4.501 -0.4301 0.2067 0.4535 16356TIP3 H1 5642 0.013 4.042 4.493 1.5579 0.2252 0.5954 16356TIP3 H2 5643 0.017 3.915 4.411 -0.8612 0.2156 0.4211 16357TIP3 OH2 5644 1.901 2.353 9.138 -0.3702 0.0982 0.2172 16357TIP3 H1 5645 1.859 2.286 9.083 1.5059 0.6831 -2.0759 16357TIP3 H2 5646 1.967 2.392 9.081 0.3286 2.1585 2.3251 16358TIP3 OH2 5647 0.803 10.142 2.834 0.6737 -0.1071 0.0509 16358TIP3 H1 5648 0.836 10.052 2.839 2.8319 0.5239 -1.3050 16358TIP3 H2 5649 0.791 10.169 2.925 1.8165 -1.1670 0.5405 16359TIP3 OH2 5650 4.140 6.543 12.247 -1.1035 -1.2733 -0.2366 16359TIP3 H1 5651 4.169 6.490 12.172 0.2051 -1.4447 0.3715 16359TIP3 H2 5652 4.206 6.612 12.254 -0.4865 -1.9830 1.5131 16360TIP3 OH2 5653 6.118 8.530 3.893 -0.3202 0.2304 -0.2894 16360TIP3 H1 5654 6.169 8.484 3.826 -0.9549 0.8247 -1.1970 16360TIP3 H2 5655 6.085 8.461 3.950 0.7496 -0.2369 -0.2041 16361TIP3 OH2 5656 4.308 5.479 1.717 0.4607 -0.1132 -0.0161 16361TIP3 H1 5657 4.359 5.504 1.640 2.3246 -0.6096 1.0102 16361TIP3 H2 5658 4.229 5.438 1.681 0.3393 1.4161 -1.6550 16362TIP3 OH2 5659 5.999 1.042 11.116 0.1074 0.0645 -0.0016 16362TIP3 H1 5660 6.043 1.031 11.031 -1.8602 0.4196 -1.1289 16362TIP3 H2 5661 5.943 1.119 11.104 0.7532 0.9194 2.0789 16363TIP3 OH2 5662 7.581 9.327 3.114 -0.4308 0.1336 -0.0254 16363TIP3 H1 5663 7.639 9.251 3.123 -0.6640 -0.0108 0.3145 16363TIP3 H2 5664 7.559 9.351 3.204 -0.8452 0.2236 -0.1461 16364TIP3 OH2 5665 6.542 8.625 9.296 -0.3815 0.2484 -0.1875 16364TIP3 H1 5666 6.476 8.645 9.361 1.3627 -1.0332 2.1439 16364TIP3 H2 5667 6.600 8.701 9.296 0.4800 -0.3631 1.0083 16365TIP3 OH2 5668 2.180 2.196 0.203 0.0939 0.4868 -0.2090 16365TIP3 H1 5669 2.145 2.158 0.123 0.3665 0.3379 -0.2608 16365TIP3 H2 5670 2.199 2.121 0.259 2.8495 0.3206 -1.2108 16366TIP3 OH2 5671 8.895 4.369 9.675 -0.1596 0.4092 -0.8365 16366TIP3 H1 5672 8.900 4.421 9.756 2.1322 1.1555 -1.3834 16366TIP3 H2 5673 8.809 4.327 9.679 -0.4242 1.0087 1.6240 16367TIP3 OH2 5674 7.582 8.532 4.664 -0.0210 -0.2401 -0.6894 16367TIP3 H1 5675 7.505 8.587 4.651 -0.0450 0.0110 0.4381 16367TIP3 H2 5676 7.565 8.453 4.612 -0.6187 0.1991 -1.1712 16368TIP3 OH2 5677 8.250 6.305 10.020 0.7733 -0.0219 0.4570 16368TIP3 H1 5678 8.181 6.239 10.033 0.2332 0.3550 -0.3659 16368TIP3 H2 5679 8.283 6.323 10.108 0.8756 -1.3286 0.7059 16369TIP3 OH2 5680 10.709 0.266 2.609 0.0321 -0.4911 -0.1133 16369TIP3 H1 5681 10.735 0.183 2.570 1.6848 0.4369 -1.1054 16369TIP3 H2 5682 10.613 0.265 2.604 0.0620 -0.6595 -3.8987 16370TIP3 OH2 5683 9.348 6.416 1.409 0.1306 -0.2196 0.2878 16370TIP3 H1 5684 9.377 6.444 1.322 -1.5233 -0.4719 -0.3784 16370TIP3 H2 5685 9.297 6.336 1.393 -1.2785 0.4322 1.3050 16371TIP3 OH2 5686 7.350 3.336 3.606 0.4511 -0.1495 -0.1463 16371TIP3 H1 5687 7.429 3.369 3.563 0.3190 -1.0954 -1.1357 16371TIP3 H2 5688 7.379 3.260 3.655 0.2054 -0.3485 -0.3052 16372TIP3 OH2 5689 3.720 7.204 3.982 -0.0380 -0.3433 0.1035 16372TIP3 H1 5690 3.676 7.214 3.897 1.4517 1.9718 -0.4701 16372TIP3 H2 5691 3.696 7.283 4.031 2.6122 0.5431 0.1181 16373TIP3 OH2 5692 7.367 3.345 2.697 -0.4710 -0.4604 -0.3445 16373TIP3 H1 5693 7.298 3.281 2.716 -0.9639 -0.0692 -0.7766 16373TIP3 H2 5694 7.400 3.320 2.611 2.8451 -3.1951 1.4824 16374TIP3 OH2 5695 6.692 2.617 9.358 -0.2870 -0.5462 0.2092 16374TIP3 H1 5696 6.755 2.574 9.416 3.6350 1.1576 -2.3891 16374TIP3 H2 5697 6.679 2.556 9.286 -1.2730 -0.6700 0.4739 16375TIP3 OH2 5698 0.321 10.194 12.809 -0.2260 0.0750 -0.1758 16375TIP3 H1 5699 0.331 10.115 12.863 3.4511 1.2467 1.2127 16375TIP3 H2 5700 0.234 10.226 12.830 -0.5139 -1.7787 1.8981 16376TIP3 OH2 5701 5.665 0.428 10.464 0.0836 0.1367 -0.7159 16376TIP3 H1 5702 5.718 0.506 10.481 1.5133 -0.8937 -0.2995 16376TIP3 H2 5703 5.631 0.441 10.376 1.2106 0.7363 -1.0777 16377TIP3 OH2 5704 8.499 10.543 0.349 0.4193 -0.2318 0.2955 16377TIP3 H1 5705 8.444 10.568 0.275 0.8256 0.6845 0.2911 16377TIP3 H2 5706 8.547 10.623 0.372 0.3407 -0.5079 1.5138 16378TIP3 OH2 5707 10.757 2.430 1.244 0.4577 0.1462 -0.2098 16378TIP3 H1 5708 10.663 2.424 1.261 0.0852 0.7576 -1.8314 16378TIP3 H2 5709 10.778 2.351 1.195 1.1802 -0.8164 1.5421 16379TIP3 OH2 5710 9.812 11.129 0.552 0.0261 0.1936 -0.4509 16379TIP3 H1 5711 9.812 11.115 0.647 0.6894 0.9541 -0.3398 16379TIP3 H2 5712 9.755 11.205 0.539 -1.2182 -0.7598 -0.8041 16380TIP3 OH2 5713 5.909 2.052 2.293 -0.6426 0.0729 -0.5976 16380TIP3 H1 5714 5.991 2.009 2.269 -0.1944 0.5345 0.0956 16380TIP3 H2 5715 5.933 2.141 2.317 -1.4444 0.4303 -1.0831 16381TIP3 OH2 5716 1.432 6.519 1.441 -0.0213 0.1280 0.1065 16381TIP3 H1 5717 1.468 6.460 1.507 0.1081 0.6731 0.5380 16381TIP3 H2 5718 1.338 6.520 1.459 -0.3295 -1.5164 -1.2012 16382TIP3 OH2 5719 10.506 11.319 11.297 0.3495 -0.5502 0.4668 16382TIP3 H1 5720 10.598 11.344 11.299 0.6559 -1.2441 -1.8457 16382TIP3 H2 5721 10.502 11.247 11.234 -1.9817 0.5158 -0.7424 16383TIP3 OH2 5722 7.501 2.948 4.659 0.4314 -0.2849 0.4650 16383TIP3 H1 5723 7.581 2.896 4.669 0.1728 -1.0609 -1.1429 16383TIP3 H2 5724 7.436 2.886 4.624 -0.8034 0.3994 1.4400 16384TIP3 OH2 5725 8.721 10.732 7.834 0.0604 0.5065 -0.3700 16384TIP3 H1 5726 8.769 10.814 7.833 0.5190 0.2854 1.0830 16384TIP3 H2 5727 8.767 10.678 7.899 -1.3568 -0.1972 0.0847 16385TIP3 OH2 5728 8.421 10.260 3.578 0.3932 -0.3525 -0.5311 16385TIP3 H1 5729 8.491 10.323 3.559 1.0889 -0.1442 2.3288 16385TIP3 H2 5730 8.390 10.283 3.665 -1.4148 -2.1515 -0.6184 16386TIP3 OH2 5731 5.366 0.827 0.077 0.1054 -0.3140 -0.2733 16386TIP3 H1 5732 5.391 0.917 0.099 1.4212 -1.0119 1.3662 16386TIP3 H2 5733 5.358 0.783 0.162 -0.7394 -1.7045 -1.0281 16387TIP3 OH2 5734 5.348 6.927 11.204 0.5698 0.1450 0.3906 16387TIP3 H1 5735 5.357 6.937 11.109 0.6042 2.2369 0.5655 16387TIP3 H2 5736 5.347 6.832 11.218 1.1655 -0.2183 -1.6335 16388TIP3 OH2 5737 8.415 9.027 11.279 -0.2838 -0.6517 -0.5689 16388TIP3 H1 5738 8.464 9.076 11.213 -1.9710 -1.5621 -2.6206 16388TIP3 H2 5739 8.480 9.001 11.344 1.2449 1.2627 -1.2745 16389TIP3 OH2 5740 3.934 10.214 2.723 -0.1621 0.2239 -0.3126 16389TIP3 H1 5741 3.951 10.300 2.683 0.0227 0.7201 0.7935 16389TIP3 H2 5742 4.014 10.164 2.707 0.4735 0.9016 0.6433 16390TIP3 OH2 5743 8.179 8.022 2.476 0.4125 -0.1270 -0.4413 16390TIP3 H1 5744 8.212 8.110 2.461 -1.8553 0.9463 0.4543 16390TIP3 H2 5745 8.130 8.027 2.559 1.7067 -2.6770 0.6099 16391TIP3 OH2 5746 0.633 5.150 10.582 -0.2369 -0.4734 0.0752 16391TIP3 H1 5747 0.664 5.227 10.630 0.6312 -2.3211 2.7813 16391TIP3 H2 5748 0.713 5.113 10.544 -0.7575 0.3029 -1.8696 16392TIP3 OH2 5749 10.136 3.920 11.096 -0.1866 -0.2812 0.4211 16392TIP3 H1 5750 10.049 3.884 11.118 -0.8311 1.6023 1.1413 16392TIP3 H2 5751 10.165 3.963 11.177 0.1768 1.4884 -0.6043 16393TIP3 OH2 5752 2.637 4.493 2.796 -0.1429 0.2079 0.2902 16393TIP3 H1 5753 2.690 4.418 2.767 1.4507 0.9489 1.1952 16393TIP3 H2 5754 2.608 4.534 2.714 1.7810 0.5280 -0.2838 16394TIP3 OH2 5755 0.029 1.035 2.992 0.4012 0.6422 -0.1633 16394TIP3 H1 5756 0.101 1.090 2.962 0.7572 0.3353 0.1332 16394TIP3 H2 5757 0.032 1.040 3.087 0.1961 0.4163 -0.1437 16395TIP3 OH2 5758 1.203 5.369 0.094 0.2885 -0.0244 0.2927 16395TIP3 H1 5759 1.159 5.331 0.018 0.2457 0.2846 0.1645 16395TIP3 H2 5760 1.134 5.381 0.159 0.6442 -2.2312 1.1680 16396TIP3 OH2 5761 4.370 1.658 4.012 0.1373 0.4605 0.1653 16396TIP3 H1 5762 4.353 1.635 3.920 1.4455 1.8685 -0.4814 16396TIP3 H2 5763 4.465 1.651 4.020 -0.0533 -0.7453 1.7627 16397TIP3 OH2 5764 4.623 0.813 8.160 -1.0870 -0.0958 -0.0842 16397TIP3 H1 5765 4.714 0.784 8.165 -1.3486 -0.7131 1.9280 16397TIP3 H2 5766 4.592 0.812 8.251 -2.7080 1.4067 -0.5579 16398TIP3 OH2 5767 3.159 10.149 1.947 0.5033 -0.0166 0.6837 16398TIP3 H1 5768 3.159 10.058 1.978 0.8705 -0.6223 -0.9592 16398TIP3 H2 5769 3.226 10.150 1.878 -1.8825 0.5948 -1.7728 16399TIP3 OH2 5770 11.726 9.485 2.024 -0.4822 0.5391 0.0022 16399TIP3 H1 5771 11.631 9.497 2.030 -1.0755 -2.4989 -1.2171 16399TIP3 H2 5772 11.736 9.396 1.989 2.8525 0.3856 1.0313 16400TIP3 OH2 5773 11.873 7.754 1.932 0.1281 0.6230 -0.1375 16400TIP3 H1 5774 11.893 7.847 1.921 -0.5914 0.8352 0.2674 16400TIP3 H2 5775 11.863 7.743 2.027 0.5373 0.0575 -0.1523 16401TIP3 OH2 5776 9.444 9.600 3.840 -0.2855 -0.5001 -1.1360 16401TIP3 H1 5777 9.450 9.679 3.893 -0.8510 0.3955 -2.3534 16401TIP3 H2 5778 9.519 9.546 3.867 -0.3678 0.0623 0.2988 16402TIP3 OH2 5779 2.048 6.266 3.758 0.0560 -0.1319 -0.2953 16402TIP3 H1 5780 2.134 6.254 3.718 -0.3412 -0.1320 -1.1790 16402TIP3 H2 5781 2.001 6.184 3.738 0.5978 -1.1523 2.1945 16403TIP3 OH2 5782 9.772 3.077 3.195 0.0040 0.1956 -0.8572 16403TIP3 H1 5783 9.773 3.133 3.118 1.7428 -1.8134 -2.4093 16403TIP3 H2 5784 9.785 2.989 3.161 -1.6287 -1.1022 1.5585 16404TIP3 OH2 5785 3.003 7.325 3.428 0.1788 0.4797 -0.6227 16404TIP3 H1 5786 3.038 7.248 3.382 -0.7537 -0.4416 0.1604 16404TIP3 H2 5787 3.048 7.324 3.512 -0.3280 0.4072 -0.3534 16405TIP3 OH2 5788 7.999 3.732 11.354 0.1832 -0.4021 0.3851 16405TIP3 H1 5789 7.930 3.787 11.316 -2.0708 -1.4619 2.6328 16405TIP3 H2 5790 7.997 3.652 11.302 -1.2246 -0.9264 1.2044 16406TIP3 OH2 5791 9.000 6.275 11.263 -0.6250 0.1791 -0.0825 16406TIP3 H1 5792 9.041 6.192 11.289 0.6813 0.7183 -0.3192 16406TIP3 H2 5793 8.931 6.289 11.328 -0.4816 -0.8091 0.2965 16407TIP3 OH2 5794 4.982 9.060 12.821 0.3289 -0.3139 -0.3960 16407TIP3 H1 5795 4.930 9.097 12.750 -1.4023 0.5986 1.2568 16407TIP3 H2 5796 4.946 8.972 12.834 1.2928 -0.8539 -1.2358 16408TIP3 OH2 5797 4.878 5.613 9.198 -1.0659 -0.0757 0.6566 16408TIP3 H1 5798 4.849 5.546 9.134 -0.9491 0.1656 0.3483 16408TIP3 H2 5799 4.813 5.683 9.189 0.1541 0.9171 -0.7616 16409TIP3 OH2 5800 1.717 9.150 0.535 0.4165 -0.0677 -0.8238 16409TIP3 H1 5801 1.641 9.092 0.542 0.5960 -0.4584 -1.9342 16409TIP3 H2 5802 1.785 9.107 0.587 -0.4516 0.9338 1.2846 16410TIP3 OH2 5803 10.003 6.381 11.990 0.0986 0.4981 -0.0252 16410TIP3 H1 5804 10.076 6.390 11.929 0.1614 1.3337 0.1607 16410TIP3 H2 5805 10.027 6.436 12.065 -0.8221 0.9738 -0.0659 16411TIP3 OH2 5806 0.636 7.797 1.536 0.3957 -0.0908 0.0954 16411TIP3 H1 5807 0.562 7.777 1.478 0.3722 -0.6139 0.2951 16411TIP3 H2 5808 0.617 7.748 1.616 -1.5467 3.5462 2.1204 16412TIP3 OH2 5809 4.485 4.380 12.410 0.1284 0.0832 -0.3744 16412TIP3 H1 5810 4.527 4.451 12.363 1.6194 0.2849 1.1862 16412TIP3 H2 5811 4.493 4.403 12.503 -0.3922 -1.5371 0.1222 16413TIP3 OH2 5812 5.885 2.765 9.739 -0.5661 0.7239 -0.2368 16413TIP3 H1 5813 5.944 2.718 9.680 -1.2615 -0.1276 -0.2660 16413TIP3 H2 5814 5.915 2.742 9.827 -1.8469 -1.0280 -0.2303 16414TIP3 OH2 5815 7.038 9.529 9.112 -0.5353 0.1540 0.1264 16414TIP3 H1 5816 7.032 9.624 9.100 -1.3720 0.2778 1.3457 16414TIP3 H2 5817 6.990 9.492 9.037 -1.5921 0.7380 0.5095 16415TIP3 OH2 5818 4.512 4.401 3.450 0.1978 0.6836 0.0996 16415TIP3 H1 5819 4.591 4.348 3.461 -1.0257 -1.2015 0.1585 16415TIP3 H2 5820 4.544 4.492 3.450 2.2396 0.0245 1.1338 16416TIP3 OH2 5821 11.806 6.538 3.827 0.1459 -0.1901 -0.2488 16416TIP3 H1 5822 11.865 6.534 3.752 -0.8191 -0.8018 -0.9856 16416TIP3 H2 5823 11.841 6.472 3.887 1.4280 0.8956 0.2520 16417TIP3 OH2 5824 10.806 0.219 1.441 0.7068 0.0989 -0.2809 16417TIP3 H1 5825 10.748 0.214 1.365 0.5320 -0.5119 -0.1063 16417TIP3 H2 5826 10.864 0.293 1.421 -1.5335 2.2222 0.5349 16418TIP3 OH2 5827 4.774 11.467 8.675 0.4250 0.1894 0.1308 16418TIP3 H1 5828 4.780 11.482 8.769 0.6502 0.6020 0.0549 16418TIP3 H2 5829 4.721 11.388 8.666 0.3650 0.1754 0.6014 16419TIP3 OH2 5830 4.522 0.067 10.584 -0.1932 0.2245 -0.0628 16419TIP3 H1 5831 4.615 0.070 10.561 -0.1888 -0.5005 -0.1722 16419TIP3 H2 5832 4.514 0.124 10.660 0.5317 -0.4728 0.5551 16420TIP3 OH2 5833 5.678 3.191 11.372 0.6392 -0.5388 0.2216 16420TIP3 H1 5834 5.643 3.104 11.389 0.9965 -0.4124 1.7377 16420TIP3 H2 5835 5.771 3.176 11.354 0.3994 -0.6024 -1.0394 16421TIP3 OH2 5836 11.601 9.625 3.089 0.3822 0.6475 0.4142 16421TIP3 H1 5837 11.618 9.618 3.183 0.9257 1.3070 0.3793 16421TIP3 H2 5838 11.634 9.543 3.052 1.7710 1.1000 0.5987 16422TIP3 OH2 5839 3.739 5.315 3.085 0.0518 0.1717 -0.0523 16422TIP3 H1 5840 3.802 5.372 3.041 -0.7922 1.3249 0.1694 16422TIP3 H2 5841 3.767 5.226 3.064 2.2347 0.6194 0.7390 16423TIP3 OH2 5842 7.016 2.796 9.635 0.1059 0.2358 -0.0123 16423TIP3 H1 5843 6.979 2.882 9.614 2.0003 1.7670 2.3172 16423TIP3 H2 5844 6.993 2.782 9.727 0.2829 -1.5343 -0.2053 16424TIP3 OH2 5845 6.060 7.263 8.570 0.0705 0.0814 0.5259 16424TIP3 H1 5846 6.043 7.330 8.636 0.2682 -0.8932 1.5912 16424TIP3 H2 5847 6.067 7.312 8.488 -0.2547 1.3084 1.2050 16425TIP3 OH2 5848 0.717 11.775 1.696 0.0006 0.4842 0.1096 16425TIP3 H1 5849 0.723 11.701 1.636 0.4918 0.3952 0.2628 16425TIP3 H2 5850 0.758 11.847 1.648 -1.3826 0.9371 -0.4505 16426TIP3 OH2 5851 10.568 5.094 1.034 -0.2524 -0.0384 -0.1592 16426TIP3 H1 5852 10.532 5.087 0.945 0.1094 -0.6357 -0.2626 16426TIP3 H2 5853 10.663 5.086 1.022 -0.1462 0.5931 0.2104 16427TIP3 OH2 5854 11.904 3.058 1.271 0.2279 -0.0063 0.2207 16427TIP3 H1 5855 11.869 3.134 1.317 -1.0293 -0.9575 0.9119 16427TIP3 H2 5856 11.947 3.007 1.340 -0.8703 -0.9951 0.1934 16428TIP3 OH2 5857 3.739 3.005 11.242 0.5320 0.5250 0.0017 16428TIP3 H1 5858 3.686 3.085 11.243 1.4266 1.1359 -0.1262 16428TIP3 H2 5859 3.777 3.000 11.330 -1.9891 -1.4916 1.0766 16429TIP3 OH2 5860 0.418 3.655 3.634 0.2695 -0.2238 0.3432 16429TIP3 H1 5861 0.340 3.661 3.580 0.7569 -0.4927 -0.4127 16429TIP3 H2 5862 0.447 3.564 3.626 -0.3153 -0.5959 2.0378 16430TIP3 OH2 5863 5.117 9.342 4.719 -0.5453 0.1040 0.2408 16430TIP3 H1 5864 5.155 9.320 4.634 -3.3966 -0.7360 -0.9312 16430TIP3 H2 5865 5.130 9.263 4.773 0.3848 0.2773 0.2918 16431TIP3 OH2 5866 11.372 8.387 7.676 -0.9359 0.2066 -0.4277 16431TIP3 H1 5867 11.329 8.410 7.594 -1.5269 -1.0335 -0.4767 16431TIP3 H2 5868 11.396 8.472 7.714 0.8442 0.7615 -2.6248 16432TIP3 OH2 5869 10.117 0.343 2.464 -0.0447 0.3117 0.3229 16432TIP3 H1 5870 10.168 0.322 2.386 0.1286 0.1701 0.4717 16432TIP3 H2 5871 10.056 0.411 2.436 0.2786 0.5356 0.1630 16433TIP3 OH2 5872 8.586 5.446 1.684 -0.6008 -0.0779 -0.2112 16433TIP3 H1 5873 8.606 5.370 1.629 -0.2393 0.0575 -0.2712 16433TIP3 H2 5874 8.586 5.412 1.773 1.1353 0.1429 -0.0927 16434TIP3 OH2 5875 9.598 3.929 9.831 -0.4748 0.0668 -0.6757 16434TIP3 H1 5876 9.678 3.903 9.876 -0.7137 1.4574 0.6490 16434TIP3 H2 5877 9.535 3.860 9.852 -0.2754 0.1606 0.2858 16435TIP3 OH2 5878 10.564 0.172 11.625 0.7491 0.2501 -0.3082 16435TIP3 H1 5879 10.631 0.137 11.566 0.0028 -0.6951 -0.6143 16435TIP3 H2 5880 10.587 0.265 11.633 1.4277 0.1965 -1.3187 16436TIP3 OH2 5881 8.969 6.540 0.569 0.2155 -0.2597 0.0879 16436TIP3 H1 5882 9.057 6.548 0.605 0.1826 -0.9818 0.3538 16436TIP3 H2 5883 8.980 6.552 0.475 0.8051 -1.6523 -0.0439 16437TIP3 OH2 5884 2.303 8.277 9.725 -0.1350 -0.4783 -0.6362 16437TIP3 H1 5885 2.363 8.344 9.693 -1.4911 0.7492 -0.7148 16437TIP3 H2 5886 2.331 8.261 9.815 -0.2628 0.7827 -0.3526 16438TIP3 OH2 5887 0.188 8.607 1.619 -0.2148 0.3778 0.1015 16438TIP3 H1 5888 0.274 8.585 1.655 0.9113 -1.6998 -3.3410 16438TIP3 H2 5889 0.127 8.550 1.665 0.3411 1.1402 1.8792 16439TIP3 OH2 5890 7.676 3.148 10.379 -0.8591 -0.0611 0.4841 16439TIP3 H1 5891 7.586 3.175 10.394 -0.8580 0.1488 0.1081 16439TIP3 H2 5892 7.674 3.096 10.299 -0.7688 -0.7160 0.8993 16440TIP3 OH2 5893 9.387 9.299 3.402 -0.0906 -0.7015 0.1618 16440TIP3 H1 5894 9.307 9.250 3.385 0.0691 -1.0153 0.3004 16440TIP3 H2 5895 9.429 9.308 3.317 -0.4880 -0.1525 0.0203 16441TIP3 OH2 5896 6.296 4.556 9.519 0.2455 0.2524 -0.1465 16441TIP3 H1 5897 6.375 4.580 9.569 -0.0022 -0.4342 0.6031 16441TIP3 H2 5898 6.262 4.479 9.565 -1.0843 0.7682 -0.2348 16442TIP3 OH2 5899 10.099 8.721 1.071 0.0773 -0.9405 0.8234 16442TIP3 H1 5900 10.181 8.700 1.027 -0.6868 -0.5306 -0.8541 16442TIP3 H2 5901 10.119 8.711 1.164 1.8717 -1.3660 0.4294 16443TIP3 OH2 5902 2.015 3.433 8.077 -0.2523 0.0389 -0.3518 16443TIP3 H1 5903 2.068 3.396 8.148 -0.3577 -0.3312 -0.4640 16443TIP3 H2 5904 2.065 3.507 8.045 -0.1053 0.0810 -0.0268 16444TIP3 OH2 5905 0.989 2.754 12.273 0.0558 0.5224 -0.4375 16444TIP3 H1 5906 1.038 2.780 12.351 0.5104 3.4009 -1.5928 16444TIP3 H2 5907 1.006 2.823 12.209 -1.0775 -1.2438 -2.7940 16445TIP3 OH2 5908 10.410 9.121 1.021 -0.0360 0.0101 0.7091 16445TIP3 H1 5909 10.435 9.201 0.975 0.0478 -0.1750 0.4292 16445TIP3 H2 5910 10.343 9.081 0.964 0.5532 -0.5666 0.3989 16446TIP3 OH2 5911 11.895 3.098 0.161 0.3737 -0.3241 -0.4084 16446TIP3 H1 5912 11.879 3.190 0.180 -2.7370 -0.6265 -1.1294 16446TIP3 H2 5913 11.907 3.057 0.246 -1.4709 0.2630 0.1752 16447TIP3 OH2 5914 7.604 7.840 3.847 0.1079 -0.1745 0.6360 16447TIP3 H1 5915 7.546 7.855 3.773 1.4217 -1.0136 -0.6211 16447TIP3 H2 5916 7.546 7.831 3.922 -1.3200 -0.1225 -0.4229 16448TIP3 OH2 5917 4.585 9.777 11.858 0.1190 0.4738 0.1136 16448TIP3 H1 5918 4.652 9.725 11.814 0.6052 -1.0981 2.5504 16448TIP3 H2 5919 4.624 9.864 11.867 0.9090 0.1949 -0.5245 16449TIP3 OH2 5920 4.410 5.963 3.596 -0.1212 -0.3131 -0.3207 16449TIP3 H1 5921 4.408 6.055 3.624 -0.9430 -1.2224 3.1430 16449TIP3 H2 5922 4.322 5.946 3.562 -0.3232 -0.0860 0.0836 16450TIP3 OH2 5923 7.617 4.348 1.514 -0.1638 -1.1139 -0.3643 16450TIP3 H1 5924 7.695 4.322 1.564 -0.2617 -0.1110 0.3293 16450TIP3 H2 5925 7.548 4.356 1.580 -0.2803 0.2848 -0.6291 16451TIP3 OH2 5926 1.360 5.562 10.071 0.2123 -0.9773 -0.3261 16451TIP3 H1 5927 1.308 5.482 10.067 0.4923 -1.1391 -0.8241 16451TIP3 H2 5928 1.387 5.578 9.981 0.4325 -0.5006 -0.1800 16452TIP3 OH2 5929 9.893 0.099 2.292 -0.2718 0.0278 0.3838 16452TIP3 H1 5930 9.857 0.102 2.380 -1.5205 -0.0364 -0.0992 16452TIP3 H2 5931 9.952 0.024 2.292 0.7812 0.8154 1.5188 16453TIP3 OH2 5932 7.001 9.032 8.762 -0.6231 -0.1687 -0.0688 16453TIP3 H1 5933 6.980 9.116 8.721 1.8671 0.1581 -0.8675 16453TIP3 H2 5934 7.097 9.028 8.760 -0.6578 -3.2528 -0.5334 16454TIP3 OH2 5935 1.477 6.870 0.538 -0.7910 -0.0264 0.1638 16454TIP3 H1 5936 1.483 6.876 0.634 -1.6988 0.1844 0.2170 16454TIP3 H2 5937 1.433 6.951 0.512 2.6782 1.7676 -0.8086 16455TIP3 OH2 5938 10.805 10.130 0.633 -0.3512 -0.0786 0.3978 16455TIP3 H1 5939 10.848 10.203 0.589 -0.5200 -0.1394 0.1289 16455TIP3 H2 5940 10.878 10.080 0.670 -0.0369 -0.9900 -1.3009 16456TIP3 OH2 5941 11.729 8.885 1.796 0.6203 0.4900 -0.5560 16456TIP3 H1 5942 11.805 8.879 1.854 0.1576 -2.5812 -0.0768 16456TIP3 H2 5943 11.657 8.910 1.853 0.2657 -2.0249 0.2274 16457TIP3 OH2 5944 5.924 7.726 2.491 0.2642 0.0630 -0.0527 16457TIP3 H1 5945 5.944 7.659 2.425 -1.0557 -0.4337 0.0205 16457TIP3 H2 5946 5.930 7.809 2.443 1.3935 -0.1400 -0.2733 16458TIP3 OH2 5947 0.288 1.820 8.858 0.9489 0.0857 0.0547 16458TIP3 H1 5948 0.235 1.895 8.835 1.4575 -0.2562 -2.5220 16458TIP3 H2 5949 0.354 1.854 8.919 -1.6520 0.6417 2.7977 16459TIP3 OH2 5950 0.709 7.287 10.035 -0.1595 0.2440 -0.4284 16459TIP3 H1 5951 0.749 7.242 9.961 -0.6594 0.8534 -1.0800 16459TIP3 H2 5952 0.631 7.329 9.999 -0.4047 0.5638 0.4396 16460TIP3 OH2 5953 2.548 9.545 4.157 -0.5049 -0.0850 0.0075 16460TIP3 H1 5954 2.457 9.557 4.184 -0.6625 -0.3233 -0.4120 16460TIP3 H2 5955 2.543 9.497 4.074 -0.0691 1.6527 -1.0631 16461TIP3 OH2 5956 3.827 6.882 2.223 -0.0627 0.1865 0.2078 16461TIP3 H1 5957 3.786 6.968 2.233 -0.6506 0.0675 -1.0053 16461TIP3 H2 5958 3.759 6.820 2.249 -0.0460 0.0400 -0.1028 16462TIP3 OH2 5959 8.029 7.483 4.187 0.1674 -0.1819 -0.3054 16462TIP3 H1 5960 8.075 7.567 4.189 0.6703 -0.4065 -1.5428 16462TIP3 H2 5961 8.020 7.459 4.280 -0.2929 1.3745 0.0988 16463TIP3 OH2 5962 10.426 6.412 0.442 -0.2335 -0.2939 0.4219 16463TIP3 H1 5963 10.512 6.414 0.401 0.7014 0.9474 2.3092 16463TIP3 H2 5964 10.444 6.401 0.536 -2.1883 -1.2423 0.7396 16464TIP3 OH2 5965 9.640 6.256 3.616 -0.3333 0.1319 -0.5104 16464TIP3 H1 5966 9.635 6.349 3.638 -0.7372 0.3260 -1.3956 16464TIP3 H2 5967 9.570 6.243 3.552 0.3743 -0.5669 -1.1530 16465TIP3 OH2 5968 9.743 11.700 12.073 -0.3836 -0.4917 -0.2772 16465TIP3 H1 5969 9.820 11.745 12.108 0.5420 0.4463 -3.2324 16465TIP3 H2 5970 9.671 11.732 12.127 1.0159 0.1778 1.2919 16466TIP3 OH2 5971 7.811 4.996 10.702 -0.1508 -0.0974 -0.3444 16466TIP3 H1 5972 7.739 5.014 10.642 -0.9630 -0.2338 0.5591 16466TIP3 H2 5973 7.829 5.079 10.745 -0.2091 -0.2090 -0.1022 16467TIP3 OH2 5974 4.765 0.138 3.310 -0.0390 -0.1724 0.5736 16467TIP3 H1 5975 4.828 0.180 3.250 -0.0173 -1.3978 -0.2966 16467TIP3 H2 5976 4.689 0.119 3.256 -0.0250 -1.3021 0.9382 16468TIP3 OH2 5977 4.200 10.894 0.715 -0.5366 0.3510 0.4233 16468TIP3 H1 5978 4.175 10.852 0.633 -0.1518 -0.3234 0.6428 16468TIP3 H2 5979 4.288 10.860 0.734 -1.2513 -0.7689 1.9273 16469TIP3 OH2 5980 7.319 8.325 0.836 -0.2335 0.0048 -0.1297 16469TIP3 H1 5981 7.387 8.351 0.898 -0.5216 2.1489 -0.6304 16469TIP3 H2 5982 7.365 8.272 0.771 1.1886 1.9887 -0.8560 16470TIP3 OH2 5983 10.003 0.679 3.229 -0.2233 0.0235 0.4649 16470TIP3 H1 5984 9.969 0.727 3.305 -1.1944 0.6026 -0.3052 16470TIP3 H2 5985 9.961 0.594 3.233 1.5274 -0.8475 1.8536 16471TIP3 OH2 5986 7.109 10.177 1.029 0.3621 -0.1513 0.1350 16471TIP3 H1 5987 7.039 10.222 1.076 1.3743 -0.3605 1.9428 16471TIP3 H2 5988 7.156 10.129 1.097 2.1762 -0.1338 -1.0469 16472TIP3 OH2 5989 11.237 4.705 9.141 0.2908 0.8105 -0.1536 16472TIP3 H1 5990 11.175 4.777 9.126 -0.1115 0.5669 0.3353 16472TIP3 H2 5991 11.246 4.700 9.236 0.6775 0.5132 -0.2008 16473TIP3 OH2 5992 3.886 8.573 9.305 -0.7525 0.2633 0.0370 16473TIP3 H1 5993 3.848 8.657 9.332 -0.0535 0.7497 -0.4491 16473TIP3 H2 5994 3.842 8.508 9.359 -2.0295 0.8370 -0.2918 16474TIP3 OH2 5995 10.718 7.908 1.328 -0.3253 0.0413 -0.3976 16474TIP3 H1 5996 10.807 7.872 1.331 -1.0557 -2.0095 -1.4575 16474TIP3 H2 5997 10.683 7.879 1.244 -1.6831 1.6489 -0.4282 16475TIP3 OH2 5998 7.345 0.043 0.747 -0.8454 0.1490 -0.6845 16475TIP3 H1 5999 7.334 -0.049 0.722 -0.8231 0.1743 -0.7907 16475TIP3 H2 6000 7.331 0.091 0.665 -2.5055 0.3574 -0.3167 16476TIP3 OH2 6001 3.361 3.415 3.565 0.2151 0.2466 0.4319 16476TIP3 H1 6002 3.356 3.509 3.582 -0.3389 0.0264 1.5463 16476TIP3 H2 6003 3.432 3.384 3.621 -0.2536 -0.1465 0.8256 16477TIP3 OH2 6004 4.052 6.687 2.166 0.6537 0.2716 -0.4647 16477TIP3 H1 6005 4.040 6.645 2.251 0.9020 -0.2602 -0.6860 16477TIP3 H2 6006 3.963 6.703 2.135 0.4870 3.2247 1.1846 16478TIP3 OH2 6007 1.025 11.331 10.029 0.3892 0.2572 -0.5864 16478TIP3 H1 6008 0.944 11.298 10.070 0.3618 -1.0185 -1.5804 16478TIP3 H2 6009 1.008 11.323 9.935 0.5318 2.8899 -0.9105 16479TIP3 OH2 6010 0.760 4.526 9.356 0.1458 -0.2003 -0.5607 16479TIP3 H1 6011 0.685 4.577 9.324 -0.1951 -0.6220 -0.4356 16479TIP3 H2 6012 0.835 4.585 9.345 0.1616 -0.5417 -2.7201 16480TIP3 OH2 6013 8.720 8.499 11.502 0.0645 -0.1273 0.1117 16480TIP3 H1 6014 8.704 8.449 11.582 -2.7559 0.5604 0.0953 16480TIP3 H2 6015 8.674 8.581 11.516 2.7197 1.6210 -0.7602 16481TIP3 OH2 6016 9.638 4.800 2.525 -0.5148 0.3537 -0.0162 16481TIP3 H1 6017 9.725 4.812 2.562 -1.0611 0.9532 1.1636 16481TIP3 H2 6018 9.630 4.870 2.460 -0.0664 0.2177 -0.2163 16482TIP3 OH2 6019 7.687 4.273 11.741 -0.1237 0.5300 -0.0971 16482TIP3 H1 6020 7.635 4.199 11.773 1.7123 0.3244 2.7650 16482TIP3 H2 6021 7.706 4.251 11.650 -2.8809 -0.5357 -0.5310 16483TIP3 OH2 6022 3.911 7.148 8.845 -0.1021 -0.0466 -0.1920 16483TIP3 H1 6023 3.875 7.184 8.764 0.9577 -1.8188 -1.5140 16483TIP3 H2 6024 3.970 7.217 8.878 -0.5781 0.7126 -0.8826 16484TIP3 OH2 6025 1.026 6.766 11.746 0.2173 0.1050 1.1268 16484TIP3 H1 6026 1.025 6.759 11.841 0.2328 1.4708 1.2501 16484TIP3 H2 6027 0.945 6.811 11.723 -0.0774 -0.7598 0.4391 16485TIP3 OH2 6028 5.795 9.664 2.221 0.1109 0.4583 0.3333 16485TIP3 H1 6029 5.763 9.712 2.145 -0.6298 -0.5041 0.0196 16485TIP3 H2 6030 5.727 9.675 2.287 -1.0875 -1.7752 -0.4088 16486TIP3 OH2 6031 7.192 2.788 12.215 0.2846 -0.9042 0.3797 16486TIP3 H1 6032 7.099 2.813 12.219 0.4727 -0.2235 0.5292 16486TIP3 H2 6033 7.219 2.813 12.126 0.0895 -1.9766 -0.0015 16487TIP3 OH2 6034 2.734 1.275 0.725 -0.5414 -0.4115 0.0037 16487TIP3 H1 6035 2.706 1.344 0.785 0.7541 -0.2724 0.4692 16487TIP3 H2 6036 2.705 1.305 0.639 -1.8832 -0.3264 0.4475 16488TIP3 OH2 6037 5.766 0.537 12.562 0.9383 -0.0161 -0.2631 16488TIP3 H1 6038 5.817 0.544 12.643 0.0229 1.8403 0.2085 16488TIP3 H2 6039 5.680 0.570 12.586 -1.1324 -4.4760 -0.6144 16489TIP3 OH2 6040 11.052 6.767 0.444 0.7575 -0.0670 -0.0147 16489TIP3 H1 6041 11.034 6.803 0.531 1.3351 -0.3225 0.2155 16489TIP3 H2 6042 11.093 6.682 0.461 -0.7904 -0.9489 -0.5566 16490TIP3 OH2 6043 2.568 8.144 9.544 -0.4643 0.5009 0.1583 16490TIP3 H1 6044 2.584 8.215 9.606 0.8179 1.2005 -0.8968 16490TIP3 H2 6045 2.524 8.186 9.470 2.5808 0.8793 -1.6317 16491TIP3 OH2 6046 5.409 10.251 12.385 -0.0775 -0.2187 -0.4970 16491TIP3 H1 6047 5.439 10.311 12.454 3.0155 1.7242 -3.2055 16491TIP3 H2 6048 5.476 10.182 12.383 -0.8893 -1.0154 -0.6678 16492TIP3 OH2 6049 0.930 9.652 9.526 -0.0525 0.4370 1.0099 16492TIP3 H1 6050 0.981 9.715 9.577 -0.0593 0.5796 0.8431 16492TIP3 H2 6051 0.864 9.619 9.586 0.0407 0.4853 1.1387 16493TIP3 OH2 6052 9.749 8.067 3.861 -0.0448 -0.3065 0.1034 16493TIP3 H1 6053 9.800 8.051 3.782 -0.4801 0.7307 -0.3915 16493TIP3 H2 6054 9.813 8.063 3.932 0.3480 -1.2238 -0.2811 16494TIP3 OH2 6055 10.129 1.889 4.232 0.3132 0.3196 -0.0352 16494TIP3 H1 6056 10.051 1.876 4.177 0.3424 -0.9416 0.1869 16494TIP3 H2 6057 10.095 1.927 4.313 -0.2738 -1.2640 0.5086 16495TIP3 OH2 6058 2.801 2.821 0.797 0.3103 -0.1548 -1.1659 16495TIP3 H1 6059 2.744 2.892 0.769 -0.2666 -0.4412 -0.7255 16495TIP3 H2 6060 2.879 2.866 0.832 0.1462 0.2438 -1.3058 16496TIP3 OH2 6061 10.276 8.948 3.146 0.4242 -0.0599 0.5379 16496TIP3 H1 6062 10.196 8.901 3.167 -0.9234 1.9919 0.3267 16496TIP3 H2 6063 10.310 8.975 3.232 0.4223 -0.2148 0.5877 16497TIP3 OH2 6064 7.649 3.475 2.435 0.8801 -0.2185 -0.5000 16497TIP3 H1 6065 7.626 3.558 2.477 0.6794 -1.3877 1.8372 16497TIP3 H2 6066 7.565 3.439 2.405 0.8693 0.0099 -0.7497 16498TIP3 OH2 6067 10.770 1.061 11.977 -0.2458 0.6083 -0.5857 16498TIP3 H1 6068 10.859 1.058 12.012 0.3751 -0.7201 -2.1510 16498TIP3 H2 6069 10.715 1.024 12.046 0.6906 -0.3991 -0.3644 16499TIP3 OH2 6070 10.500 7.743 4.193 0.0203 -0.6304 -0.4069 16499TIP3 H1 6071 10.588 7.706 4.204 0.7147 0.4491 -1.9636 16499TIP3 H2 6072 10.442 7.667 4.196 0.9678 -1.3541 0.7776 16500TIP3 OH2 6073 8.659 4.182 11.935 -0.1083 -0.4930 0.1440 16500TIP3 H1 6074 8.586 4.195 11.996 -0.3597 0.8408 -0.3984 16500TIP3 H2 6075 8.635 4.104 11.884 -0.5628 -0.7864 0.7945 16501TIP3 OH2 6076 8.381 6.486 2.594 -0.1305 0.0326 -0.2510 16501TIP3 H1 6077 8.406 6.466 2.684 -0.0082 1.6920 0.1201 16501TIP3 H2 6078 8.331 6.567 2.601 -0.5727 -0.0895 -1.6359 16502TIP3 OH2 6079 3.251 2.282 11.688 0.3779 0.4616 -0.1527 16502TIP3 H1 6080 3.209 2.257 11.770 1.6102 1.2327 0.7510 16502TIP3 H2 6081 3.185 2.333 11.641 -0.0418 0.7828 0.7711 16503TIP3 OH2 6082 5.045 6.674 1.062 -0.3435 -0.1506 0.1338 16503TIP3 H1 6083 5.134 6.711 1.067 0.0920 -1.0408 -0.6706 16503TIP3 H2 6084 5.049 6.614 0.987 -2.3284 1.6919 -1.6011 16504TIP3 OH2 6085 7.281 2.104 1.513 -0.2961 -0.3898 -0.1801 16504TIP3 H1 6086 7.354 2.158 1.484 -0.1736 -1.1539 -1.3598 16504TIP3 H2 6087 7.226 2.163 1.566 0.5475 0.4933 -0.2671 16505TIP3 OH2 6088 10.384 9.855 1.663 -0.5117 -0.4499 0.5376 16505TIP3 H1 6089 10.370 9.941 1.623 -1.5141 -1.6117 -1.8148 16505TIP3 H2 6090 10.478 9.851 1.680 0.4893 -0.5945 -3.8396 16506TIP3 OH2 6091 2.247 8.284 12.516 -0.1760 -0.0276 -0.1076 16506TIP3 H1 6092 2.215 8.308 12.603 -0.4968 0.1401 -0.2707 16506TIP3 H2 6093 2.175 8.305 12.457 0.9158 2.2825 -0.7439 16507TIP3 OH2 6094 7.398 7.739 10.649 0.1260 -0.0004 0.0643 16507TIP3 H1 6095 7.417 7.816 10.703 1.1599 -0.4479 0.3538 16507TIP3 H2 6096 7.367 7.673 10.711 0.2493 -0.1540 -0.0364 16508TIP3 OH2 6097 4.550 6.873 1.303 -0.4942 -0.0255 0.4163 16508TIP3 H1 6098 4.606 6.797 1.317 0.1897 0.3208 -0.3502 16508TIP3 H2 6099 4.469 6.852 1.350 0.4953 -0.2677 2.0934 16509TIP3 OH2 6100 7.162 8.264 12.476 -0.5708 -0.4242 -0.0585 16509TIP3 H1 6101 7.103 8.328 12.515 -1.7117 -1.1178 -0.6035 16509TIP3 H2 6102 7.226 8.245 12.546 0.8328 2.4817 -0.4116 16510TIP3 OH2 6103 2.975 3.684 0.274 -0.2916 -0.1583 -0.3476 16510TIP3 H1 6104 2.922 3.665 0.197 -0.2278 0.5767 -0.5818 16510TIP3 H2 6105 3.027 3.761 0.250 1.5192 -1.3360 -0.4215 16511TIP3 OH2 6106 6.896 11.163 8.862 0.1810 0.0397 0.0752 16511TIP3 H1 6107 6.969 11.147 8.923 -0.4594 1.1203 1.1713 16511TIP3 H2 6108 6.931 11.227 8.800 0.5154 -0.2843 -0.0743 16512TIP3 OH2 6109 1.254 4.609 9.151 0.8439 -0.2821 0.2124 16512TIP3 H1 6110 1.314 4.541 9.120 0.4881 -1.6320 2.2468 16512TIP3 H2 6111 1.306 4.660 9.213 0.7967 0.6355 -0.4913 16513TIP3 OH2 6112 6.996 0.579 12.688 -0.1551 -0.1524 0.2065 16513TIP3 H1 6113 6.934 0.598 12.759 0.3555 2.1473 0.1401 16513TIP3 H2 6114 7.016 0.666 12.651 0.5624 -1.1600 -1.9346 16514TIP3 OH2 6115 6.305 6.733 4.962 -0.3505 0.4698 0.8894 16514TIP3 H1 6116 6.259 6.651 4.944 -0.0961 0.5425 -0.1902 16514TIP3 H2 6117 6.369 6.711 5.029 2.1096 -1.1404 -1.7692 16515TIP3 OH2 6118 11.833 0.703 2.080 -0.2503 0.1367 -0.1063 16515TIP3 H1 6119 11.775 0.705 2.156 0.4212 1.3388 0.4058 16515TIP3 H2 6120 11.822 0.789 2.039 1.6665 0.6840 0.4260 16516TIP3 OH2 6121 10.329 9.026 3.396 -0.5229 -0.6166 0.5255 16516TIP3 H1 6122 10.303 8.934 3.406 1.8703 -2.2094 -4.4830 16516TIP3 H2 6123 10.424 9.025 3.408 -0.4280 1.1095 0.0904 16517TIP3 OH2 6124 8.606 8.041 4.148 -0.0981 -0.3403 0.1969 16517TIP3 H1 6125 8.633 7.972 4.087 -0.2724 -1.0684 0.9291 16517TIP3 H2 6126 8.632 8.123 4.105 2.6043 -0.9308 0.4803 16518TIP3 OH2 6127 4.853 8.915 10.416 0.3447 -0.2385 -0.0830 16518TIP3 H1 6128 4.890 8.836 10.455 1.4805 -0.1682 -0.9456 16518TIP3 H2 6129 4.920 8.982 10.432 1.7785 -0.5997 -3.6430 16519TIP3 OH2 6130 4.500 4.285 9.690 0.6714 0.1566 -0.5828 16519TIP3 H1 6131 4.556 4.297 9.767 2.3450 0.7016 -1.8431 16519TIP3 H2 6132 4.512 4.193 9.667 1.1897 0.3161 -0.9539 16520TIP3 OH2 6133 6.360 10.338 2.884 -0.4158 0.9820 0.0891 16520TIP3 H1 6134 6.389 10.271 2.946 0.3677 0.9837 -0.2672 16520TIP3 H2 6135 6.266 10.344 2.898 -0.6653 -0.8443 -0.4844 16521TIP3 OH2 6136 1.673 6.198 2.703 0.0249 0.3073 0.3293 16521TIP3 H1 6137 1.581 6.210 2.726 0.1937 1.1437 0.6214 16521TIP3 H2 6138 1.718 6.270 2.747 0.5192 1.3044 -1.6738 16522TIP3 OH2 6139 4.728 10.953 1.885 -0.0587 0.4627 0.0952 16522TIP3 H1 6140 4.666 11.023 1.907 -0.5999 -0.2748 0.9576 16522TIP3 H2 6141 4.789 10.951 1.959 0.0550 0.1327 -0.0086 16523TIP3 OH2 6142 9.416 4.282 11.836 -0.0092 -0.1735 -0.3079 16523TIP3 H1 6143 9.446 4.325 11.756 -0.1823 -2.4017 -1.6681 16523TIP3 H2 6144 9.481 4.305 11.902 -0.1793 2.1893 -0.8835 16524TIP3 OH2 6145 1.615 3.350 9.364 0.1756 -0.0792 0.6210 16524TIP3 H1 6146 1.632 3.437 9.328 -0.0056 0.0109 0.7512 16524TIP3 H2 6147 1.694 3.329 9.415 0.4989 -0.2726 0.0507 16525TIP3 OH2 6148 6.157 2.854 1.371 -0.5230 -0.5468 -0.3758 16525TIP3 H1 6149 6.144 2.898 1.455 -0.5341 0.0057 -0.6705 16525TIP3 H2 6150 6.212 2.913 1.321 0.9492 -1.6308 -0.1369 16526TIP3 OH2 6151 0.338 1.226 12.895 -0.2342 -0.1462 0.2360 16526TIP3 H1 6152 0.343 1.296 12.959 -0.0670 -0.6558 0.7904 16526TIP3 H2 6153 0.345 1.270 12.810 -2.7879 0.8031 0.4267 16527TIP3 OH2 6154 5.531 2.405 10.147 0.1875 0.0998 -0.4832 16527TIP3 H1 6155 5.456 2.368 10.100 0.5899 -1.1177 -0.1918 16527TIP3 H2 6156 5.495 2.435 10.230 0.0772 -0.7633 -0.2174 16528TIP3 OH2 6157 11.461 9.657 8.393 -0.0261 -0.4395 0.1546 16528TIP3 H1 6158 11.492 9.628 8.479 -0.6447 -0.8978 0.2317 16528TIP3 H2 6159 11.458 9.753 8.401 0.7078 -0.4260 0.3608 16529TIP3 OH2 6160 6.900 3.210 12.819 0.3059 -0.2600 0.2310 16529TIP3 H1 6161 6.906 3.293 12.866 1.1845 0.5571 -1.2261 16529TIP3 H2 6162 6.983 3.204 12.772 0.7170 -2.5238 1.1446 16530TIP3 OH2 6163 10.708 0.866 8.488 0.3595 0.4403 -0.3137 16530TIP3 H1 6164 10.624 0.906 8.512 0.5994 0.3790 0.7047 16530TIP3 H2 6165 10.685 0.798 8.425 -0.3818 0.3325 0.0532 16531TIP3 OH2 6166 10.448 5.530 10.789 -0.0139 0.4168 0.4011 16531TIP3 H1 6167 10.464 5.609 10.737 0.2913 0.0705 -0.0461 16531TIP3 H2 6168 10.395 5.474 10.733 -0.7227 0.5331 0.9383 16532TIP3 OH2 6169 4.951 8.274 3.206 -0.2231 0.1796 0.4373 16532TIP3 H1 6170 5.009 8.198 3.197 -0.7035 -0.1984 0.5323 16532TIP3 H2 6171 5.010 8.350 3.198 0.5283 -0.1994 1.9854 16533TIP3 OH2 6172 2.872 6.862 10.595 -0.2670 -0.1579 -0.4215 16533TIP3 H1 6173 2.893 6.882 10.687 0.4138 -0.4602 -0.5032 16533TIP3 H2 6174 2.777 6.856 10.593 -0.2366 -1.9460 0.6640 16534TIP3 OH2 6175 9.668 1.916 9.829 0.5133 0.4653 0.2853 16534TIP3 H1 6176 9.750 1.882 9.864 0.7794 0.7434 -0.0679 16534TIP3 H2 6177 9.690 2.003 9.795 0.6125 -0.3651 -1.9164 16535TIP3 OH2 6178 11.057 7.659 0.322 -0.1789 0.2391 0.8912 16535TIP3 H1 6179 11.005 7.587 0.359 0.2339 -1.3120 -1.3154 16535TIP3 H2 6180 11.146 7.642 0.351 -0.1444 0.1109 0.7083 16536TIP3 OH2 6181 5.237 7.116 8.650 -0.5703 0.2074 -0.4288 16536TIP3 H1 6182 5.203 7.143 8.565 0.2130 -0.4419 -0.9727 16536TIP3 H2 6183 5.318 7.069 8.629 0.0332 0.6768 0.7245 16537TIP3 OH2 6184 0.420 6.883 8.831 0.2434 -0.0936 -0.1398 16537TIP3 H1 6185 0.425 6.892 8.926 1.1882 -2.2044 0.0679 16537TIP3 H2 6186 0.353 6.816 8.817 -0.0233 0.3349 -0.9882 16538TIP3 OH2 6187 9.049 10.594 2.931 0.3210 -0.1569 0.8078 16538TIP3 H1 6188 9.125 10.557 2.977 0.4547 2.7493 3.2532 16538TIP3 H2 6189 9.084 10.674 2.890 -0.8173 -0.3510 -0.5854 16539TIP3 OH2 6190 11.359 2.032 9.928 0.1379 0.0613 -0.2292 16539TIP3 H1 6191 11.286 2.053 9.986 -0.7013 -2.4337 -0.2604 16539TIP3 H2 6192 11.379 2.114 9.883 -3.1965 0.6886 -0.8225 16540TIP3 OH2 6193 5.938 9.546 10.738 0.5685 0.2404 -0.4773 16540TIP3 H1 6194 5.873 9.552 10.808 -0.6837 -0.4994 -1.5441 16540TIP3 H2 6195 5.970 9.636 10.728 1.3488 0.2468 1.5308 16541TIP3 OH2 6196 6.113 10.186 1.734 -0.2390 -0.1357 0.3047 16541TIP3 H1 6197 6.058 10.248 1.686 1.3489 1.1096 0.0319 16541TIP3 H2 6198 6.200 10.194 1.694 0.0119 -2.6781 0.1575 16542TIP3 OH2 6199 6.523 11.146 2.752 0.3348 0.2314 -0.4234 16542TIP3 H1 6200 6.560 11.076 2.699 -1.2865 -0.9738 -0.0242 16542TIP3 H2 6201 6.458 11.188 2.695 1.9424 2.0764 -0.9917 16543TIP3 OH2 6202 2.115 7.922 0.377 0.5377 -0.1793 -0.4437 16543TIP3 H1 6203 2.185 7.959 0.431 -0.4136 -2.0625 2.3066 16543TIP3 H2 6204 2.042 7.983 0.388 0.5096 -0.2888 -0.0101 16544TIP3 OH2 6205 5.636 8.321 0.328 -0.9022 0.4836 0.0749 16544TIP3 H1 6206 5.730 8.330 0.312 -0.9083 -0.8833 -0.8852 16544TIP3 H2 6207 5.606 8.411 0.342 0.1656 1.2277 -1.9135 16545TIP3 OH2 6208 8.715 9.195 11.962 -0.2889 0.4713 0.4332 16545TIP3 H1 6209 8.700 9.102 11.975 -1.4080 0.7101 1.0189 16545TIP3 H2 6210 8.627 9.234 11.968 -0.4039 1.1768 -3.3791 16546TIP3 OH2 6211 6.437 8.861 0.264 0.2327 0.2504 -0.1596 16546TIP3 H1 6212 6.413 8.857 0.172 0.0590 1.5547 -0.1951 16546TIP3 H2 6213 6.462 8.772 0.287 -1.3656 -0.4530 -1.0105 16547TIP3 OH2 6214 3.370 9.598 0.069 0.1124 -0.2976 -0.2008 16547TIP3 H1 6215 3.465 9.609 0.059 0.3110 -1.0691 0.6767 16547TIP3 H2 6216 3.360 9.506 0.095 -0.8762 -0.1899 -0.1887 16548TIP3 OH2 6217 0.016 0.740 10.489 0.0494 -0.6988 0.0845 16548TIP3 H1 6218 -0.045 0.777 10.425 1.2102 -0.6136 -1.0167 16548TIP3 H2 6219 0.033 0.811 10.550 0.7811 0.0254 -0.9207 16549TIP3 OH2 6220 2.135 11.046 9.472 -0.1242 0.5658 0.2480 16549TIP3 H1 6221 2.206 11.092 9.427 -1.2671 1.4853 -0.6925 16549TIP3 H2 6222 2.161 11.046 9.564 1.9709 -0.8161 -0.3039 16550TIP3 OH2 6223 6.728 9.206 11.545 0.0504 -0.7066 0.2049 16550TIP3 H1 6224 6.786 9.282 11.557 0.2714 -0.9106 0.4429 16550TIP3 H2 6225 6.675 9.228 11.468 -0.5220 0.0882 0.8052 16551TIP3 OH2 6226 6.330 8.472 8.735 -0.7681 0.1166 0.0118 16551TIP3 H1 6227 6.282 8.429 8.806 -1.2350 -0.3111 -0.5479 16551TIP3 H2 6228 6.309 8.420 8.657 0.9009 -0.3095 -0.2054 16552TIP3 OH2 6229 5.905 9.561 2.768 -0.7358 0.5041 0.0820 16552TIP3 H1 6230 5.842 9.489 2.772 1.0185 -1.0971 -0.1920 16552TIP3 H2 6231 5.916 9.579 2.675 1.8888 -1.7648 -0.1665 16553TIP3 OH2 6232 4.401 0.676 12.054 0.3170 -0.8013 0.0204 16553TIP3 H1 6233 4.402 0.748 11.991 -1.5531 -1.5214 -0.9078 16553TIP3 H2 6234 4.470 0.698 12.116 0.4844 1.2678 -0.8039 16554TIP3 OH2 6235 2.733 6.320 9.618 0.0149 0.6176 0.0740 16554TIP3 H1 6236 2.782 6.252 9.573 -1.6050 -0.8342 0.4205 16554TIP3 H2 6237 2.800 6.372 9.664 1.3086 -0.4779 -0.5125 16555TIP3 OH2 6238 9.609 5.563 1.582 0.5189 -0.0213 -0.0849 16555TIP3 H1 6239 9.636 5.581 1.492 -0.6864 -0.3631 -0.5178 16555TIP3 H2 6240 9.686 5.586 1.634 0.8179 1.3687 -1.0825 16556TIP3 OH2 6241 11.023 11.079 12.555 -0.2381 0.1828 0.4581 16556TIP3 H1 6242 10.959 11.108 12.490 -0.8205 1.2630 1.4859 16556TIP3 H2 6243 11.024 10.984 12.546 -0.9621 0.2515 -0.5180 16557TIP3 OH2 6244 3.455 2.367 0.085 0.1190 0.5584 -0.6505 16557TIP3 H1 6245 3.498 2.345 0.168 0.6603 -1.6859 -1.4548 16557TIP3 H2 6246 3.371 2.321 0.089 0.7690 -0.8272 -1.9028 16558TIP3 OH2 6247 3.337 4.924 10.201 0.1323 -0.4878 0.2501 16558TIP3 H1 6248 3.267 4.891 10.145 0.6065 -0.3737 -0.4206 16558TIP3 H2 6249 3.411 4.937 10.142 0.3646 0.5128 0.7432 16559TIP3 OH2 6250 11.115 6.898 9.150 -0.5679 0.4873 0.1230 16559TIP3 H1 6251 11.184 6.886 9.086 -0.6871 -0.4079 0.1473 16559TIP3 H2 6252 11.152 6.867 9.233 -0.3703 1.7553 0.5239 16560TIP3 OH2 6253 2.006 7.686 9.021 0.0247 -0.3076 0.3405 16560TIP3 H1 6254 2.045 7.633 8.951 1.7500 0.8669 0.3504 16560TIP3 H2 6255 2.006 7.628 9.098 -0.1210 -0.9854 -0.1647 16561TIP3 OH2 6256 11.001 8.307 7.890 0.4580 0.2734 0.2972 16561TIP3 H1 6257 11.006 8.234 7.828 -1.4776 -0.2960 0.7174 16561TIP3 H2 6258 11.032 8.270 7.973 -0.2526 -0.0182 0.4436 16562TIP3 OH2 6259 6.199 5.339 2.029 0.2868 0.0449 -0.1784 16562TIP3 H1 6260 6.239 5.374 1.949 -2.2141 2.4081 -0.5424 16562TIP3 H2 6261 6.151 5.413 2.066 -0.8880 -1.7172 2.0391 16563TIP3 OH2 6262 10.727 6.652 4.987 -0.2607 0.1196 -0.0583 16563TIP3 H1 6263 10.640 6.658 5.027 -0.2430 2.5590 -0.2528 16563TIP3 H2 6264 10.787 6.659 5.061 -0.1452 -2.2938 0.1647 16564TIP3 OH2 6265 0.070 4.625 0.026 0.0710 -0.3965 0.3868 16564TIP3 H1 6266 0.151 4.629 0.076 1.3739 -1.5770 -1.4514 16564TIP3 H2 6267 0.082 4.548 -0.031 -1.6444 0.3434 -1.0664 16565TIP3 OH2 6268 8.733 4.953 4.855 0.2911 0.2560 -0.3777 16565TIP3 H1 6269 8.733 4.996 4.940 0.7666 -0.8295 0.1831 16565TIP3 H2 6270 8.671 5.004 4.803 -1.3472 -0.0921 1.1366 16566TIP3 OH2 6271 7.987 4.386 10.599 0.4173 0.0612 0.2350 16566TIP3 H1 6272 8.042 4.419 10.528 2.4710 -1.3763 1.0580 16566TIP3 H2 6273 7.968 4.295 10.574 0.0602 -0.0499 0.8958 16567TIP3 OH2 6274 5.448 9.615 10.238 0.4754 -0.2192 -0.2999 16567TIP3 H1 6275 5.370 9.670 10.231 -0.8507 -2.1277 -1.6619 16567TIP3 H2 6276 5.480 9.629 10.327 -0.1042 2.2907 -0.4316 16568TIP3 OH2 6277 7.035 5.065 1.146 -0.1962 -0.7236 -0.3713 16568TIP3 H1 6278 7.090 4.990 1.169 0.1098 -0.5821 -0.6205 16568TIP3 H2 6279 6.947 5.041 1.175 -0.0143 -0.9846 -0.0322 16569TIP3 OH2 6280 8.957 10.519 12.418 -0.2319 0.2774 0.0041 16569TIP3 H1 6281 8.916 10.547 12.336 0.8904 -2.5983 -1.6675 16569TIP3 H2 6282 8.894 10.458 12.457 -0.9402 1.9223 1.5848 16570TIP3 OH2 6283 3.568 2.792 0.931 0.2273 0.0470 0.0578 16570TIP3 H1 6284 3.503 2.722 0.939 0.8279 -0.4902 0.3184 16570TIP3 H2 6285 3.628 2.777 1.004 1.3409 -0.2080 -0.8843 16571TIP3 OH2 6286 8.991 1.046 10.806 -0.2250 0.0015 0.4638 16571TIP3 H1 6287 8.950 0.984 10.746 -1.6808 0.3637 1.0543 16571TIP3 H2 6288 9.050 0.993 10.859 0.9021 -0.3731 -1.0725 16572TIP3 OH2 6289 1.564 9.088 11.838 0.4129 -0.1229 0.0228 16572TIP3 H1 6290 1.566 9.183 11.829 -0.4859 -0.1596 -0.7471 16572TIP3 H2 6291 1.519 9.057 11.759 0.0506 -1.1392 0.6033 16573TIP3 OH2 6292 7.046 7.087 0.162 -0.4965 0.0029 0.3440 16573TIP3 H1 6293 7.090 7.010 0.195 0.6713 -0.2155 -1.5629 16573TIP3 H2 6294 6.980 7.053 0.101 -1.4203 0.4508 1.0664 16574TIP3 OH2 6295 1.362 3.985 9.374 0.2827 -0.6491 0.2597 16574TIP3 H1 6296 1.429 3.920 9.354 0.4896 -0.5054 0.4779 16574TIP3 H2 6297 1.306 3.986 9.296 1.2315 0.1010 -0.4471 16575TIP3 OH2 6298 8.593 3.123 12.116 -0.0373 0.2782 0.1711 16575TIP3 H1 6299 8.644 3.198 12.145 -0.2408 0.6977 -0.5315 16575TIP3 H2 6300 8.647 3.081 12.049 0.5054 -0.7846 1.2341 16576TIP3 OH2 6301 3.581 11.335 2.832 -1.1018 -0.4529 0.8677 16576TIP3 H1 6302 3.606 11.263 2.774 -1.0304 1.1265 -1.1668 16576TIP3 H2 6303 3.584 11.297 2.920 1.2025 -2.3049 0.0875 16577TIP3 OH2 6304 7.336 10.623 12.292 0.1317 1.0387 -0.9097 16577TIP3 H1 6305 7.392 10.586 12.224 2.0683 1.9379 0.1251 16577TIP3 H2 6306 7.389 10.690 12.334 -0.8621 0.3390 1.6833 16578TIP3 OH2 6307 6.077 10.563 1.653 -0.0885 0.0940 0.1489 16578TIP3 H1 6308 6.155 10.552 1.599 -0.0137 1.1859 0.0114 16578TIP3 H2 6309 6.108 10.605 1.733 -0.6177 1.2688 -0.2274 16579TIP3 OH2 6310 6.076 0.469 8.094 0.1769 -0.0251 -0.1805 16579TIP3 H1 6311 6.018 0.431 8.161 0.2473 -1.9179 -1.1317 16579TIP3 H2 6312 6.040 0.438 8.011 0.6026 1.5703 -0.9972 16580TIP3 OH2 6313 3.071 9.383 4.849 -0.7927 0.2347 0.1196 16580TIP3 H1 6314 3.088 9.444 4.777 0.4467 -0.7781 -0.4955 16580TIP3 H2 6315 3.049 9.300 4.807 -1.4158 -0.0261 0.9248 16581TIP3 OH2 6316 6.851 2.578 12.897 0.5560 -0.5685 -0.2373 16581TIP3 H1 6317 6.937 2.573 12.857 -0.4438 -2.5754 -2.4081 16581TIP3 H2 6318 6.830 2.487 12.919 -1.0655 -0.1463 0.0874 16582TIP3 OH2 6319 3.825 4.204 1.487 0.3869 0.9155 -0.4516 16582TIP3 H1 6320 3.867 4.120 1.501 -2.1293 -0.5570 -1.0940 16582TIP3 H2 6321 3.867 4.263 1.550 -0.4046 -1.7578 2.8609 16583TIP3 OH2 6322 5.809 11.754 11.942 -0.4459 0.1479 -0.3118 16583TIP3 H1 6323 5.792 11.811 12.017 -0.7872 0.1659 -0.4007 16583TIP3 H2 6324 5.745 11.781 11.876 1.9536 2.4131 -1.8933 16584TIP3 OH2 6325 11.908 9.111 3.896 -0.4309 -0.3348 -0.2038 16584TIP3 H1 6326 11.823 9.091 3.936 -0.4120 2.1905 1.3324 16584TIP3 H2 6327 11.889 9.118 3.802 -1.0265 -3.7368 -0.4481 16585TIP3 OH2 6328 10.296 7.858 2.820 0.0021 -0.1832 -0.1872 16585TIP3 H1 6329 10.297 7.953 2.830 -1.0607 0.0294 -1.7675 16585TIP3 H2 6330 10.205 7.836 2.802 0.4833 -1.2969 -1.4635 16586TIP3 OH2 6331 0.503 8.920 2.836 0.4313 -0.5970 0.1597 16586TIP3 H1 6332 0.452 8.886 2.910 -0.7600 -1.4193 -1.0058 16586TIP3 H2 6333 0.450 8.992 2.801 1.5358 0.5573 0.7777 16587TIP3 OH2 6334 9.071 1.540 0.727 -0.2334 -0.4456 0.4401 16587TIP3 H1 6335 9.131 1.466 0.734 1.4674 0.8715 0.4534 16587TIP3 H2 6336 9.048 1.561 0.817 -0.3491 -0.6627 0.4615 16588TIP3 OH2 6337 0.421 2.279 9.437 0.9010 -0.5884 -0.3624 16588TIP3 H1 6338 0.369 2.293 9.516 -0.1968 0.2444 -1.2135 16588TIP3 H2 6339 0.491 2.345 9.442 -0.6504 1.2132 -1.2996 16589TIP3 OH2 6340 3.169 11.024 2.890 0.0668 0.3422 -0.4350 16589TIP3 H1 6341 3.180 11.003 2.797 -2.1419 1.5801 -1.0634 16589TIP3 H2 6342 3.171 10.940 2.934 -2.2977 -0.7097 -2.0910 16590TIP3 OH2 6343 0.130 3.424 4.695 -0.0166 -0.0356 -0.1942 16590TIP3 H1 6344 0.205 3.408 4.637 0.2629 -0.8261 0.3776 16590TIP3 H2 6345 0.054 3.395 4.644 0.2675 -1.0968 -0.0235 16591TIP3 OH2 6346 0.410 11.931 2.364 0.5243 -0.2899 -0.1107 16591TIP3 H1 6347 0.324 11.889 2.355 1.5076 -2.5463 0.2415 16591TIP3 H2 6348 0.447 11.927 2.276 0.3527 0.5207 -0.2249 16592TIP3 OH2 6349 11.686 4.543 3.311 -0.1841 0.0271 0.0506 16592TIP3 H1 6350 11.774 4.575 3.332 -1.0774 1.9014 1.2307 16592TIP3 H2 6351 11.651 4.609 3.250 -0.9761 -0.3983 0.0291 16593TIP3 OH2 6352 1.082 0.804 10.681 0.0347 -0.2504 -0.1278 16593TIP3 H1 6353 1.010 0.867 10.680 -0.0192 -0.2826 -1.6663 16593TIP3 H2 6354 1.054 0.734 10.740 -0.9060 0.0619 -0.2015 16594TIP3 OH2 6355 6.015 3.756 10.379 0.2546 -0.3438 0.2251 16594TIP3 H1 6356 5.934 3.715 10.409 0.0040 1.7757 2.8553 16594TIP3 H2 6357 5.986 3.831 10.327 0.5015 0.2985 0.9969 16595TIP3 OH2 6358 1.788 11.812 1.648 0.2570 0.3284 0.0617 16595TIP3 H1 6359 1.728 11.860 1.705 1.3127 -0.9583 2.4013 16595TIP3 H2 6360 1.731 11.768 1.585 -1.0534 1.0517 0.7047 16596TIP3 OH2 6361 8.621 4.129 3.933 0.5965 -0.2098 0.3869 16596TIP3 H1 6362 8.654 4.194 3.995 2.0445 -0.9097 0.3894 16596TIP3 H2 6363 8.699 4.097 3.887 -0.3700 -0.1346 -1.4002 16597TIP3 OH2 6364 5.264 5.921 12.472 -0.7481 0.4589 -0.3592 16597TIP3 H1 6365 5.316 5.874 12.406 -0.3230 3.3391 -2.2540 16597TIP3 H2 6366 5.323 5.930 12.547 -0.7792 -1.7434 -0.0144 16598TIP3 OH2 6367 7.962 7.565 3.929 -0.0861 -1.1064 0.4645 16598TIP3 H1 6368 8.025 7.577 3.858 -0.0799 1.3231 0.7917 16598TIP3 H2 6369 8.014 7.534 4.003 0.2813 -1.5070 0.0478 16599TIP3 OH2 6370 3.353 10.524 10.814 0.0405 -0.4279 0.5454 16599TIP3 H1 6371 3.336 10.436 10.848 0.6461 -1.1655 -0.9680 16599TIP3 H2 6372 3.421 10.559 10.872 -0.8824 -0.5496 1.7460 16600TIP3 OH2 6373 4.260 10.341 9.930 -0.1174 1.0984 -0.3521 16600TIP3 H1 6374 4.335 10.311 9.981 -0.4921 -0.0803 -0.4604 16600TIP3 H2 6375 4.186 10.331 9.990 -0.2771 1.6979 -0.4423 16601TIP3 OH2 6376 9.913 10.724 0.167 -0.3076 0.1277 0.5017 16601TIP3 H1 6377 9.884 10.649 0.217 0.6526 0.8804 2.2731 16601TIP3 H2 6378 9.985 10.761 0.218 -1.6547 3.0793 0.4620 16602TIP3 OH2 6379 11.050 6.871 3.624 0.9632 -0.1025 -0.6719 16602TIP3 H1 6380 11.124 6.905 3.573 1.4661 -2.2281 -1.4322 16602TIP3 H2 6381 11.044 6.931 3.699 2.5670 0.9198 -1.3006 16603TIP3 OH2 6382 1.796 1.069 12.682 -0.3475 0.0406 -0.9388 16603TIP3 H1 6383 1.785 1.159 12.654 0.3591 1.1602 2.0198 16603TIP3 H2 6384 1.848 1.028 12.613 1.6910 2.6771 -1.0844 16604TIP3 OH2 6385 5.986 1.925 0.958 -0.1451 0.0077 -0.0209 16604TIP3 H1 6386 5.968 1.846 1.008 -0.9851 1.3194 1.8513 16604TIP3 H2 6387 5.918 1.927 0.890 -1.6525 0.3209 1.4292 16605TIP3 OH2 6388 5.216 3.334 3.656 0.2755 0.1319 0.2968 16605TIP3 H1 6389 5.197 3.370 3.569 0.1436 -2.3603 -0.7946 16605TIP3 H2 6390 5.312 3.340 3.663 0.6175 -2.1606 -1.3073 16606TIP3 OH2 6391 5.638 4.243 10.974 0.3293 -0.2299 -0.1565 16606TIP3 H1 6392 5.716 4.188 10.975 0.6542 0.2227 -0.5369 16606TIP3 H2 6393 5.567 4.182 10.951 0.7999 -0.3539 -1.3540 16607TIP3 OH2 6394 4.726 0.680 2.081 0.4572 -0.4339 0.0581 16607TIP3 H1 6395 4.680 0.665 2.164 1.2733 -1.0089 0.4286 16607TIP3 H2 6396 4.724 0.594 2.038 -1.6894 0.2982 -1.4612 16608TIP3 OH2 6397 4.590 8.348 11.166 -0.4127 0.7645 -0.4117 16608TIP3 H1 6398 4.499 8.369 11.187 -0.6494 0.2285 -0.8650 16608TIP3 H2 6399 4.589 8.328 11.072 0.0114 -0.0950 -0.2426 16609TIP3 OH2 6400 11.728 1.177 0.907 -0.0385 -0.1244 0.2384 16609TIP3 H1 6401 11.807 1.138 0.870 -0.0552 -0.3149 0.3965 16609TIP3 H2 6402 11.662 1.169 0.838 -0.6805 -2.4536 1.0152 16610TIP3 OH2 6403 0.535 2.389 11.126 -0.4863 0.2153 -0.7345 16610TIP3 H1 6404 0.604 2.411 11.188 -0.5561 0.2045 -0.6541 16610TIP3 H2 6405 0.570 2.314 11.077 -1.3957 -1.3886 0.9348 16611TIP3 OH2 6406 4.703 2.418 2.924 0.6612 0.4641 0.2030 16611TIP3 H1 6407 4.728 2.510 2.910 -1.6059 0.9321 -1.4741 16611TIP3 H2 6408 4.607 2.421 2.932 0.6388 -1.6626 1.1791 16612TIP3 OH2 6409 2.253 8.806 9.797 0.0047 0.3239 -0.6287 16612TIP3 H1 6410 2.228 8.868 9.729 -1.2070 -0.4267 -0.8980 16612TIP3 H2 6411 2.330 8.846 9.839 -0.7098 1.9754 -0.8162 16613TIP3 OH2 6412 10.460 1.623 10.517 -0.7249 0.8058 0.3016 16613TIP3 H1 6413 10.505 1.556 10.568 -1.9508 -0.0276 0.3182 16613TIP3 H2 6414 10.377 1.583 10.492 -0.0065 1.0012 -2.7515 16614TIP3 OH2 6415 4.008 4.474 4.384 -0.0492 0.7157 0.2987 16614TIP3 H1 6416 4.060 4.404 4.422 -0.1535 0.3037 -0.2965 16614TIP3 H2 6417 3.952 4.505 4.456 0.8384 1.0080 0.8757 16615TIP3 OH2 6418 8.882 3.772 0.081 0.5855 0.3590 -0.4942 16615TIP3 H1 6419 8.789 3.754 0.098 0.4208 0.9411 -0.7537 16615TIP3 H2 6420 8.899 3.855 0.126 0.7625 0.6787 -1.1419 16616TIP3 OH2 6421 10.975 10.273 3.034 -0.5064 0.3117 0.1517 16616TIP3 H1 6422 11.052 10.250 2.982 -2.2025 -0.6651 -2.1092 16616TIP3 H2 6423 10.988 10.229 3.118 0.5030 -1.5117 -0.8992 16617TIP3 OH2 6424 4.051 11.680 5.015 0.6109 0.0300 -0.1625 16617TIP3 H1 6425 4.064 11.645 5.103 0.0648 -0.8011 -0.4065 16617TIP3 H2 6426 4.066 11.606 4.956 -0.9371 0.0767 -0.6650 16618TIP3 OH2 6427 11.585 5.418 2.347 -0.2000 0.1643 -0.2559 16618TIP3 H1 6428 11.673 5.386 2.328 -0.9537 -0.9314 -2.3327 16618TIP3 H2 6429 11.557 5.368 2.424 0.5720 -0.3522 -0.2974 16619TIP3 OH2 6430 6.711 5.935 9.629 0.2490 -0.1545 -0.4667 16619TIP3 H1 6431 6.715 5.965 9.539 1.2496 -0.9912 -0.7182 16619TIP3 H2 6432 6.713 6.016 9.681 1.2211 0.2867 -1.1625 16620TIP3 OH2 6433 11.264 3.065 11.500 0.9352 -0.5693 -0.5119 16620TIP3 H1 6434 11.214 3.078 11.581 1.2188 -1.5348 -0.1671 16620TIP3 H2 6435 11.304 3.149 11.483 -0.4440 0.1086 -0.5455 16621TIP3 OH2 6436 2.106 6.485 2.490 -1.0198 -0.0356 0.4386 16621TIP3 H1 6437 2.155 6.481 2.572 -1.2569 0.3546 0.6022 16621TIP3 H2 6438 2.172 6.483 2.422 -0.4954 3.7710 0.6516 16622TIP3 OH2 6439 1.851 1.749 12.573 -0.1411 0.5706 -0.9954 16622TIP3 H1 6440 1.769 1.705 12.548 0.8926 -1.8086 -0.4912 16622TIP3 H2 6441 1.851 1.829 12.521 -2.4103 0.2632 -1.6087 16623TIP3 OH2 6442 5.265 7.063 1.172 -0.5457 0.2393 0.3004 16623TIP3 H1 6443 5.273 6.984 1.225 1.4387 0.4151 0.3271 16623TIP3 H2 6444 5.221 7.034 1.092 -3.0358 -0.1508 1.7063 16624TIP3 OH2 6445 4.538 9.217 0.696 0.2954 -0.0690 -0.0082 16624TIP3 H1 6446 4.492 9.259 0.768 -1.4916 -0.5246 -0.8166 16624TIP3 H2 6447 4.622 9.190 0.733 -0.5910 -0.3504 1.9121 16625TIP3 OH2 6448 7.221 11.442 8.848 -0.3042 -0.1022 -0.1663 16625TIP3 H1 6449 7.308 11.412 8.820 0.7875 0.1311 2.6272 16625TIP3 H2 6450 7.233 11.534 8.869 -1.5561 0.2333 -0.8394 16626TIP3 OH2 6451 5.767 5.005 11.308 0.5175 -0.2633 0.1929 16626TIP3 H1 6452 5.733 5.027 11.395 -0.6230 0.6690 -0.4692 16626TIP3 H2 6453 5.806 5.086 11.276 -1.5622 0.2235 -1.2797 16627TIP3 OH2 6454 5.132 5.139 11.770 -0.8285 -0.1891 0.5166 16627TIP3 H1 6455 5.077 5.110 11.844 -0.0962 -0.7152 0.8644 16627TIP3 H2 6456 5.202 5.074 11.766 -1.7073 -1.0839 -1.6592 16628TIP3 OH2 6457 6.533 0.447 0.677 0.0656 -0.7639 -0.2212 16628TIP3 H1 6458 6.458 0.449 0.737 1.5229 -0.0497 1.6763 16628TIP3 H2 6459 6.591 0.380 0.713 1.5971 0.6186 0.0168 16629TIP3 OH2 6460 9.523 0.102 10.916 0.0900 0.4553 -0.6942 16629TIP3 H1 6461 9.479 0.103 11.001 -2.0152 -0.9032 -1.7113 16629TIP3 H2 6462 9.470 0.160 10.861 0.2402 -0.2810 -1.6293 16630TIP3 OH2 6463 3.564 9.795 2.387 -0.5175 0.0083 0.1217 16630TIP3 H1 6464 3.615 9.723 2.424 -1.0704 -0.9633 -0.9389 16630TIP3 H2 6465 3.554 9.857 2.459 -2.2184 -2.1308 1.8672 16631TIP3 OH2 6466 1.319 11.235 1.916 -0.0861 0.4243 0.2864 16631TIP3 H1 6467 1.282 11.304 1.861 0.2648 0.7953 0.5081 16631TIP3 H2 6468 1.377 11.186 1.857 1.5069 1.7717 0.6518 16632TIP3 OH2 6469 1.030 1.242 10.518 0.3855 0.2949 0.4244 16632TIP3 H1 6470 0.937 1.217 10.515 0.3890 0.2525 -3.4002 16632TIP3 H2 6471 1.039 1.290 10.601 -2.9779 0.1411 1.0196 16633TIP3 OH2 6472 1.791 11.761 10.346 -0.3160 -0.0807 0.1539 16633TIP3 H1 6473 1.766 11.787 10.434 1.1603 0.9518 0.2979 16633TIP3 H2 6474 1.716 11.783 10.292 -0.0305 2.3461 0.6487 16634TIP3 OH2 6475 5.464 4.525 0.428 -0.5989 -0.4888 -0.5214 16634TIP3 H1 6476 5.405 4.456 0.457 0.0205 -1.4183 -1.4181 16634TIP3 H2 6477 5.466 4.587 0.501 -1.6459 -1.0888 0.0439 16635TIP3 OH2 6478 7.579 0.958 12.906 0.0089 -0.0715 -0.6031 16635TIP3 H1 6479 7.667 0.948 12.942 0.1557 2.3589 -0.1132 16635TIP3 H2 6480 7.591 1.013 12.829 -1.1113 0.8614 -0.1442 16636TIP3 OH2 6481 10.866 2.679 1.911 -0.2196 -0.2788 -0.0141 16636TIP3 H1 6482 10.940 2.639 1.864 -1.2341 0.9699 -2.8868 16636TIP3 H2 6483 10.801 2.609 1.918 -1.2191 0.1655 -3.2948 16637TIP3 OH2 6484 1.952 6.031 3.709 0.1192 -0.2152 -0.1931 16637TIP3 H1 6485 1.881 5.988 3.756 1.1597 2.0731 3.9830 16637TIP3 H2 6486 2.011 5.960 3.684 -1.5928 -1.7718 0.0353 16638TIP3 OH2 6487 9.114 10.182 8.661 -0.1739 -0.0433 0.1441 16638TIP3 H1 6488 9.152 10.168 8.747 1.2738 1.2395 -0.2530 16638TIP3 H2 6489 9.173 10.137 8.600 -0.1348 0.6564 -0.3469 16639TIP3 OH2 6490 6.859 2.810 5.006 0.0697 -0.2941 -0.3637 16639TIP3 H1 6491 6.864 2.888 5.060 0.0902 -0.7084 0.2390 16639TIP3 H2 6492 6.919 2.748 5.048 -0.7012 -0.9789 -0.2626 16640TIP3 OH2 6493 10.714 0.532 9.485 -0.0550 -0.1397 -0.5282 16640TIP3 H1 6494 10.693 0.471 9.556 3.0904 -1.3195 -0.4255 16640TIP3 H2 6495 10.645 0.598 9.488 -1.4366 -1.5557 1.9521 16641TIP3 OH2 6496 7.750 1.908 9.860 -0.0788 -0.8314 -0.7190 16641TIP3 H1 6497 7.746 1.954 9.944 -0.9665 -0.3880 -0.9894 16641TIP3 H2 6498 7.792 1.825 9.880 -0.3462 -0.7587 0.1846 16642TIP3 OH2 6499 5.985 0.805 1.354 -0.0619 -0.1616 -0.6543 16642TIP3 H1 6500 6.070 0.803 1.399 -0.4612 -0.5977 0.0882 16642TIP3 H2 6501 5.978 0.719 1.312 -0.5193 -0.4545 0.0119 16643TIP3 OH2 6502 11.573 2.314 9.491 0.0715 -0.3014 -0.0219 16643TIP3 H1 6503 11.602 2.373 9.561 0.4649 1.0047 -1.2554 16643TIP3 H2 6504 11.477 2.323 9.490 0.2371 1.7823 -1.4095 16644TIP3 OH2 6505 6.734 4.817 9.054 0.0472 -0.3913 0.4826 16644TIP3 H1 6506 6.687 4.795 8.974 -0.6945 -0.2032 0.8614 16644TIP3 H2 6507 6.826 4.819 9.028 -0.2278 0.2304 -0.5032 16645TIP3 OH2 6508 2.884 1.450 2.953 0.4985 -0.0137 0.6703 16645TIP3 H1 6509 2.807 1.498 2.920 0.0533 -1.0839 0.1275 16645TIP3 H2 6510 2.945 1.519 2.978 1.0055 0.9078 -2.6794 16646TIP3 OH2 6511 5.640 6.111 9.372 0.2243 0.1104 -0.3715 16646TIP3 H1 6512 5.560 6.061 9.389 0.3362 -0.1781 -0.6925 16646TIP3 H2 6513 5.649 6.111 9.277 1.2756 -0.9245 -0.2853 16647TIP3 OH2 6514 0.250 3.769 3.461 -0.2768 0.9669 -0.5566 16647TIP3 H1 6515 0.315 3.831 3.428 0.0524 0.6073 -0.5807 16647TIP3 H2 6516 0.231 3.712 3.387 1.5945 -0.8195 0.2576 16648TIP3 OH2 6517 10.575 4.546 0.267 -0.5065 -0.2837 0.2204 16648TIP3 H1 6518 10.653 4.543 0.322 -0.2506 -0.3515 -0.1486 16648TIP3 H2 6519 10.606 4.574 0.181 -0.9431 0.0556 0.1669 16649TIP3 OH2 6520 5.828 9.000 10.511 0.0266 0.5869 0.1155 16649TIP3 H1 6521 5.792 9.079 10.469 -1.6592 -0.4999 -0.5605 16649TIP3 H2 6522 5.918 8.994 10.477 -0.2381 1.5218 -0.8118 16650TIP3 OH2 6523 0.073 8.005 12.737 -0.4890 0.3781 0.2231 16650TIP3 H1 6524 0.037 8.021 12.824 2.1895 2.2065 1.1012 16650TIP3 H2 6525 0.120 7.922 12.745 -0.7866 0.2133 0.3057 16651TIP3 OH2 6526 11.229 6.734 8.471 0.6614 -0.8018 -0.3878 16651TIP3 H1 6527 11.212 6.822 8.439 0.4557 -0.9579 -0.7151 16651TIP3 H2 6528 11.271 6.747 8.556 -1.7676 -0.3655 0.8532 16652TIP3 OH2 6529 11.392 6.481 8.328 0.5655 -0.1789 -0.0122 16652TIP3 H1 6530 11.451 6.482 8.252 -0.2203 -3.3987 -0.8091 16652TIP3 H2 6531 11.307 6.509 8.293 0.5759 -0.0511 0.0636 16653TIP3 OH2 6532 6.976 6.819 8.377 -0.6262 0.9021 -0.1280 16653TIP3 H1 6533 6.909 6.795 8.442 0.7446 0.0578 1.0172 16653TIP3 H2 6534 6.958 6.763 8.302 0.5959 -1.6005 1.3248 16654TIP3 OH2 6535 8.112 11.383 11.251 0.4475 0.3742 0.5711 16654TIP3 H1 6536 8.069 11.348 11.329 -0.8624 0.5487 -0.0498 16654TIP3 H2 6537 8.160 11.308 11.214 0.9661 0.2586 1.4501 16655TIP3 OH2 6538 10.167 8.382 2.945 0.0210 -0.6582 -0.3614 16655TIP3 H1 6539 10.074 8.360 2.942 -0.3264 0.6773 -0.1233 16655TIP3 H2 6540 10.169 8.477 2.946 1.4514 -0.6183 -1.9487 16656TIP3 OH2 6541 7.841 10.046 10.395 -0.0621 -0.4484 0.0685 16656TIP3 H1 6542 7.756 10.082 10.368 0.8234 0.7237 -1.2735 16656TIP3 H2 6543 7.838 10.048 10.491 -1.7508 -0.9454 0.0642 16657TIP3 OH2 6544 4.007 9.997 9.322 -0.7125 0.3250 -0.5688 16657TIP3 H1 6545 4.095 10.017 9.290 -0.7241 1.0599 -0.1637 16657TIP3 H2 6546 4.019 9.919 9.377 0.0923 1.6419 1.2389 16658TIP3 OH2 6547 2.895 6.085 4.530 -0.3705 0.0345 -0.0988 16658TIP3 H1 6548 2.924 6.176 4.524 -1.1024 0.3782 1.2489 16658TIP3 H2 6549 2.826 6.077 4.464 0.8452 -0.0487 -1.4243 16659TIP3 OH2 6550 8.754 9.984 1.020 -0.1503 -0.4662 0.8742 16659TIP3 H1 6551 8.832 9.935 0.992 -0.5296 -0.5842 -0.0287 16659TIP3 H2 6552 8.682 9.944 0.970 -0.8855 -0.7216 2.0854 16660TIP3 OH2 6553 0.197 0.778 9.912 -0.2674 -0.0865 -0.1480 16660TIP3 H1 6554 0.179 0.690 9.943 0.6275 0.4266 1.9622 16660TIP3 H2 6555 0.292 0.784 9.908 -0.2011 1.5102 2.1630 16661TIP3 OH2 6556 11.124 8.196 11.288 0.3154 -0.4653 0.4628 16661TIP3 H1 6557 11.214 8.165 11.288 0.9454 1.2649 1.1558 16661TIP3 H2 6558 11.131 8.291 11.275 -1.3970 -0.2800 0.6820 16662TIP3 OH2 6559 4.928 2.392 1.850 0.1395 -0.1790 -0.3015 16662TIP3 H1 6560 4.987 2.361 1.919 -0.1004 0.6189 0.2820 16662TIP3 H2 6561 4.910 2.483 1.874 -1.1501 -0.3482 -0.5884 16663TIP3 OH2 6562 8.737 7.976 1.148 0.2999 0.6576 -0.2518 16663TIP3 H1 6563 8.668 8.036 1.118 -0.0144 0.1669 -0.5373 16663TIP3 H2 6564 8.784 8.025 1.215 -0.4331 0.9463 0.0628 16664TIP3 OH2 6565 7.086 3.193 5.132 0.2603 -0.1549 -0.0946 16664TIP3 H1 6566 7.157 3.130 5.123 -1.4778 -2.2979 0.3626 16664TIP3 H2 6567 7.007 3.140 5.144 -1.5957 2.0671 -1.4368 16665TIP3 OH2 6568 3.525 5.962 2.900 -0.2962 0.3060 0.0748 16665TIP3 H1 6569 3.485 5.878 2.874 0.4872 0.1960 -0.8551 16665TIP3 H2 6570 3.527 6.012 2.818 -1.0436 1.3674 0.6901 16666TIP3 OH2 6571 3.004 5.971 11.542 -0.2064 0.3265 0.0451 16666TIP3 H1 6572 2.915 6.005 11.551 0.6105 2.3248 1.1616 16666TIP3 H2 6573 3.051 6.004 11.618 1.4987 -0.7217 -0.4858 16667TIP3 OH2 6574 5.309 7.884 9.274 0.0291 -0.1480 0.1242 16667TIP3 H1 6575 5.217 7.896 9.250 0.0992 -0.9596 -0.6028 16667TIP3 H2 6576 5.345 7.973 9.275 -0.1963 0.0308 -2.0188 16668TIP3 OH2 6577 7.553 5.461 9.840 -0.4443 0.0641 -0.2991 16668TIP3 H1 6578 7.614 5.501 9.902 -0.7252 -1.5921 1.1083 16668TIP3 H2 6579 7.468 5.501 9.860 -0.6130 -0.7672 0.6933 16669TIP3 OH2 6580 2.620 3.940 11.057 -0.1357 -0.1260 0.4646 16669TIP3 H1 6581 2.555 3.887 11.103 -0.3587 -0.1449 0.1239 16669TIP3 H2 6582 2.616 3.911 10.966 0.3404 -0.1208 0.4401 16670TIP3 OH2 6583 5.518 10.683 12.396 0.0462 -0.4712 -0.1049 16670TIP3 H1 6584 5.519 10.723 12.483 1.8559 -3.9699 1.6797 16670TIP3 H2 6585 5.434 10.711 12.358 0.3074 3.2536 1.5968 16671TIP3 OH2 6586 7.165 0.108 1.994 0.6887 0.3946 -0.1113 16671TIP3 H1 6587 7.238 0.047 1.994 0.0404 -0.5662 -3.2474 16671TIP3 H2 6588 7.106 0.076 2.062 0.8973 -1.8701 -0.9041 16672TIP3 OH2 6589 3.930 0.302 9.747 0.0217 0.8867 -0.4332 16672TIP3 H1 6590 3.926 0.350 9.664 4.2246 -2.2316 -2.7861 16672TIP3 H2 6591 3.905 0.213 9.724 1.2283 -0.0417 1.6767 16673TIP3 OH2 6592 9.755 9.029 11.669 -0.1718 0.2005 0.3649 16673TIP3 H1 6593 9.659 9.021 11.666 -0.3284 0.4086 2.6862 16673TIP3 H2 6594 9.778 9.001 11.758 2.0086 -0.4964 -0.3652 16674TIP3 OH2 6595 2.955 10.029 2.767 0.0852 0.1377 -0.1015 16674TIP3 H1 6596 2.903 9.956 2.800 0.7838 -0.5973 -0.5793 16674TIP3 H2 6597 2.937 10.031 2.673 0.0698 0.5887 -0.0913 16675TIP3 OH2 6598 2.485 1.839 4.356 -0.0499 -0.5475 -0.0771 16675TIP3 H1 6599 2.392 1.832 4.334 0.2490 -0.9674 -1.2587 16675TIP3 H2 6600 2.502 1.762 4.411 -0.6770 0.2276 1.2759 16676TIP3 OH2 6601 7.215 8.182 11.251 0.8031 -0.3762 0.6793 16676TIP3 H1 6602 7.125 8.195 11.222 0.6949 0.3418 1.3029 16676TIP3 H2 6603 7.229 8.088 11.243 0.1983 -0.4213 0.0132 16677TIP3 OH2 6604 9.664 1.328 12.466 -0.2477 -0.0143 -0.1879 16677TIP3 H1 6605 9.741 1.276 12.441 -0.3259 0.1910 -0.8724 16677TIP3 H2 6606 9.626 1.356 12.383 -0.5466 0.6491 0.1676 16678TIP3 OH2 6607 6.510 7.645 0.605 0.1787 -0.1314 -0.3905 16678TIP3 H1 6608 6.455 7.578 0.564 1.7317 -1.7647 0.0217 16678TIP3 H2 6609 6.466 7.727 0.588 -2.8255 -1.3979 0.6298 16679TIP3 OH2 6610 4.984 8.897 1.935 0.7014 -0.7610 0.0370 16679TIP3 H1 6611 4.933 8.963 1.888 0.7447 -0.4798 0.3788 16679TIP3 H2 6612 4.920 8.854 1.992 1.1186 0.7012 1.6890 16680TIP3 OH2 6613 1.838 7.578 10.732 0.4976 -0.6075 -0.2403 16680TIP3 H1 6614 1.811 7.500 10.684 0.8002 -0.5912 -0.4359 16680TIP3 H2 6615 1.762 7.636 10.729 0.2018 -0.9711 0.0721 16681TIP3 OH2 6616 1.517 2.634 9.379 -0.6988 0.1872 0.2067 16681TIP3 H1 6617 1.441 2.686 9.407 0.1976 0.6994 1.7864 16681TIP3 H2 6618 1.520 2.560 9.439 -1.1873 -1.0252 -1.2157 16682TIP3 OH2 6619 0.857 7.187 11.887 -0.0557 -0.0822 0.4871 16682TIP3 H1 6620 0.925 7.223 11.830 0.2856 -1.0640 0.2582 16682TIP3 H2 6621 0.903 7.121 11.940 -0.6145 -0.0162 1.0685 16683TIP3 OH2 6622 9.910 1.422 11.689 0.0984 -0.7925 0.2450 16683TIP3 H1 6623 9.975 1.387 11.627 2.1022 -0.0235 1.7944 16683TIP3 H2 6624 9.931 1.380 11.772 -1.7274 -0.8485 0.7198 16684TIP3 OH2 6625 5.725 1.177 8.439 0.2064 -0.4703 0.2216 16684TIP3 H1 6626 5.651 1.195 8.497 -1.3149 -1.9699 -1.1275 16684TIP3 H2 6627 5.687 1.125 8.368 2.7314 -2.1461 -0.0408 16685TIP3 OH2 6628 10.293 2.205 8.477 -0.0553 0.3631 -0.1552 16685TIP3 H1 6629 10.333 2.286 8.444 2.5867 -0.1693 1.4444 16685TIP3 H2 6630 10.284 2.220 8.571 -0.6194 -0.8104 -0.0063 16686TIP3 OH2 6631 2.355 10.359 1.419 -0.1027 0.0729 -0.1468 16686TIP3 H1 6632 2.324 10.449 1.408 1.4206 0.4924 -1.2031 16686TIP3 H2 6633 2.354 10.345 1.514 2.3127 2.2244 0.2910 16687TIP3 OH2 6634 8.509 2.483 1.332 -0.1468 0.0405 0.2462 16687TIP3 H1 6635 8.422 2.479 1.291 -1.3888 -0.6456 2.7498 16687TIP3 H2 6636 8.492 2.477 1.426 2.6441 -0.2169 0.8350 16688TIP3 OH2 6637 4.234 6.341 1.906 -0.2412 -0.6300 -0.3141 16688TIP3 H1 6638 4.156 6.383 1.942 0.9106 0.5080 0.9723 16688TIP3 H2 6639 4.231 6.360 1.813 -1.7170 -1.0024 -0.3745 16689TIP3 OH2 6640 10.884 8.207 1.275 -0.5480 -0.0882 -0.0883 16689TIP3 H1 6641 10.824 8.258 1.222 -0.2174 0.2393 -0.1473 16689TIP3 H2 6642 10.839 8.124 1.290 -0.8096 -0.0244 -0.5367 16690TIP3 OH2 6643 5.665 8.401 3.391 -0.1083 -0.0233 0.2219 16690TIP3 H1 6644 5.740 8.353 3.356 0.9718 0.9581 1.0936 16690TIP3 H2 6645 5.691 8.492 3.387 -1.3874 0.3646 0.2927 16691TIP3 OH2 6646 2.283 7.988 12.415 -0.7056 1.2985 0.6678 16691TIP3 H1 6647 2.224 7.959 12.485 0.7430 0.0447 1.4255 16691TIP3 H2 6648 2.293 8.082 12.430 -4.1499 2.0568 -0.8070 16692TIP3 OH2 6649 10.680 5.961 1.588 -0.7115 0.3966 -0.1889 16692TIP3 H1 6650 10.603 5.904 1.585 0.4647 -1.2127 -2.0084 16692TIP3 H2 6651 10.722 5.940 1.672 -1.0768 -0.3532 -0.1823 16693TIP3 OH2 6652 2.754 0.344 3.413 0.4956 0.1672 -0.5144 16693TIP3 H1 6653 2.736 0.428 3.371 -2.2889 0.6866 1.4422 16693TIP3 H2 6654 2.766 0.366 3.506 -0.0197 -1.5328 -0.0084 16694TIP3 OH2 6655 1.366 7.660 0.295 0.7421 -0.2571 0.9407 16694TIP3 H1 6656 1.352 7.755 0.292 0.5384 -0.2903 0.7968 16694TIP3 H2 6657 1.382 7.635 0.204 -2.0910 -0.7772 0.4844 16695TIP3 OH2 6658 2.944 10.659 11.565 0.0449 0.3184 -0.2471 16695TIP3 H1 6659 2.885 10.734 11.567 -2.5737 -1.6108 0.9664 16695TIP3 H2 6660 2.971 10.651 11.474 -2.0823 0.9397 -0.9756 16696TIP3 OH2 6661 10.308 6.392 5.126 0.3701 0.3123 -0.0902 16696TIP3 H1 6662 10.367 6.389 5.051 -0.5746 0.4333 -0.8673 16696TIP3 H2 6663 10.250 6.466 5.108 -1.9642 -1.5771 -0.9074 16697TIP3 OH2 6664 0.971 5.780 3.602 -0.1261 -0.1046 -0.1369 16697TIP3 H1 6665 1.005 5.716 3.539 1.6094 1.2440 -0.6586 16697TIP3 H2 6666 0.948 5.856 3.549 -2.1822 -0.2549 0.4679 16698TIP3 OH2 6667 10.851 1.261 0.306 -0.8914 -0.0633 0.1170 16698TIP3 H1 6668 10.811 1.328 0.361 -0.1748 3.0744 -2.8489 16698TIP3 H2 6669 10.778 1.224 0.256 -1.0694 -0.0686 0.3834 16699TIP3 OH2 6670 10.528 2.888 2.417 -0.1367 -0.8251 0.0239 16699TIP3 H1 6671 10.474 2.921 2.489 -1.1172 -0.9260 -0.6375 16699TIP3 H2 6672 10.485 2.806 2.391 0.0483 -0.6589 -0.8321 16700TIP3 OH2 6673 4.121 7.933 8.327 -0.0386 -0.0213 0.1426 16700TIP3 H1 6674 4.161 7.899 8.407 0.4197 -0.2539 -0.1841 16700TIP3 H2 6675 4.161 8.019 8.315 1.2432 -0.7278 -0.8142 16701TIP3 OH2 6676 3.248 4.361 12.446 0.1138 0.0223 -0.4255 16701TIP3 H1 6677 3.188 4.309 12.500 1.0159 1.0435 1.6464 16701TIP3 H2 6678 3.200 4.376 12.365 -0.5045 -3.3205 -0.8282 16702TIP3 OH2 6679 5.822 6.175 10.325 -0.8094 -0.0054 -0.3465 16702TIP3 H1 6680 5.794 6.166 10.234 0.2805 -1.5346 -0.5768 16702TIP3 H2 6681 5.821 6.269 10.341 -0.4039 0.3482 -2.1526 16703TIP3 OH2 6682 4.222 2.632 0.505 0.0878 -0.0921 0.2595 16703TIP3 H1 6683 4.205 2.584 0.424 1.2455 1.1717 -0.7903 16703TIP3 H2 6684 4.197 2.572 0.575 -1.4086 -1.0407 -1.0313 16704TIP3 OH2 6685 11.837 11.603 1.067 0.1511 -0.3611 -1.2760 16704TIP3 H1 6686 11.771 11.658 1.111 -1.8310 -1.6933 -2.4223 16704TIP3 H2 6687 11.849 11.643 0.981 2.7053 1.2222 -0.2949 16705TIP3 OH2 6688 7.588 1.926 0.556 0.3859 -0.4752 -0.2268 16705TIP3 H1 6689 7.519 1.922 0.489 0.5777 -0.4784 -0.4224 16705TIP3 H2 6690 7.651 1.990 0.522 -0.3582 0.8276 0.7327 16706TIP3 OH2 6691 5.913 6.361 4.700 -0.0177 0.0196 0.1399 16706TIP3 H1 6692 5.922 6.404 4.614 -2.8737 -0.8357 -0.7145 16706TIP3 H2 6693 5.927 6.431 4.763 0.4704 1.0678 -1.0770 16707TIP3 OH2 6694 5.839 11.501 1.244 0.1082 0.0779 -0.2088 16707TIP3 H1 6695 5.782 11.454 1.305 -1.5045 0.2051 -1.5383 16707TIP3 H2 6696 5.810 11.592 1.251 1.4281 0.4718 0.4273 16708TIP3 OH2 6697 4.829 6.503 0.653 0.6113 0.5613 -1.2722 16708TIP3 H1 6698 4.750 6.556 0.663 0.9982 1.0770 -0.8996 16708TIP3 H2 6699 4.799 6.413 0.666 0.3777 0.8693 0.7199 16709TIP3 OH2 6700 11.406 3.983 2.756 0.0594 0.3385 0.2545 16709TIP3 H1 6701 11.482 4.023 2.715 -0.1205 2.3872 1.7674 16709TIP3 H2 6702 11.442 3.914 2.812 0.6663 0.3315 -0.1437 16710TIP3 OH2 6703 4.333 1.303 3.393 0.4078 0.7421 0.4379 16710TIP3 H1 6704 4.380 1.311 3.476 1.0917 -0.2786 0.1720 16710TIP3 H2 6705 4.288 1.386 3.382 1.6941 1.5346 0.9938 16711TIP3 OH2 6706 9.128 2.336 4.889 0.1604 0.1448 -0.2727 16711TIP3 H1 6707 9.118 2.431 4.894 1.4520 0.2666 0.4776 16711TIP3 H2 6708 9.222 2.321 4.901 0.2696 -1.1234 -2.2436 16712TIP3 OH2 6709 4.011 4.082 2.871 0.3437 -0.5349 0.6433 16712TIP3 H1 6710 3.967 4.054 2.952 -1.3052 0.9356 0.3223 16712TIP3 H2 6711 3.994 4.176 2.866 2.2673 -0.1804 -0.3419 16713TIP3 OH2 6712 2.237 3.712 4.037 -0.9045 -0.8203 0.2522 16713TIP3 H1 6713 2.298 3.639 4.039 1.2845 0.8167 -2.0106 16713TIP3 H2 6714 2.180 3.694 3.962 0.6625 0.4658 -1.3165 16714TIP3 OH2 6715 1.491 0.338 3.605 -0.4327 1.2117 0.2494 16714TIP3 H1 6716 1.472 0.247 3.582 0.1808 0.6338 1.8814 16714TIP3 H2 6717 1.522 0.334 3.696 0.4422 2.9438 0.0758 16715TIP3 OH2 6718 7.832 5.934 8.625 0.1656 0.4257 -0.6846 16715TIP3 H1 6719 7.858 5.842 8.631 -0.7401 0.0407 -2.0907 16715TIP3 H2 6720 7.891 5.980 8.686 -1.1327 -1.4070 2.1862 16716TIP3 OH2 6721 0.976 10.065 4.330 -0.1109 -0.2340 0.1267 16716TIP3 H1 6722 1.064 10.029 4.343 0.1418 0.2907 -0.0752 16716TIP3 H2 6723 0.983 10.115 4.248 -0.5894 -0.1704 0.1223 16717TIP3 OH2 6724 4.913 0.905 3.171 -0.7484 -0.3618 -0.0628 16717TIP3 H1 6725 4.871 0.901 3.085 1.4064 -0.2341 -1.1889 16717TIP3 H2 6726 5.007 0.900 3.152 -0.0853 1.8855 2.1095 16718TIP3 OH2 6727 8.143 3.832 12.354 0.0948 -0.5235 -0.1515 16718TIP3 H1 6728 8.048 3.839 12.356 0.1923 1.4631 -0.4099 16718TIP3 H2 6729 8.165 3.822 12.262 0.1716 0.0159 -0.1959 16719TIP3 OH2 6730 10.036 4.331 10.802 -0.4120 -0.1846 0.1252 16719TIP3 H1 6731 10.117 4.291 10.834 0.1515 1.1383 0.4386 16719TIP3 H2 6732 9.966 4.278 10.840 0.2993 -0.8259 0.5612 16720TIP3 OH2 6733 0.563 10.119 2.100 0.4793 0.0285 0.2538 16720TIP3 H1 6734 0.530 10.092 2.015 0.9342 -0.6672 0.2930 16720TIP3 H2 6735 0.490 10.104 2.160 0.8571 -1.5815 0.3547 16721TIP3 OH2 6736 1.801 10.275 1.678 0.2010 0.2440 0.0119 16721TIP3 H1 6737 1.849 10.198 1.708 0.6158 0.0909 -1.0060 16721TIP3 H2 6738 1.799 10.267 1.582 1.0277 1.9387 -0.1844 16722TIP3 OH2 6739 5.605 1.684 9.852 -0.0353 -0.1537 -0.1418 16722TIP3 H1 6740 5.676 1.634 9.812 0.6393 0.7120 -0.0732 16722TIP3 H2 6741 5.571 1.627 9.921 1.2871 -0.1919 0.5148 16723TIP3 OH2 6742 1.101 3.318 11.971 -0.4256 0.0578 -0.2853 16723TIP3 H1 6743 1.141 3.400 11.998 0.5580 -0.4101 -0.2847 16723TIP3 H2 6744 1.174 3.263 11.943 -0.5509 -2.0892 3.0139 16724TIP3 OH2 6745 8.730 1.267 1.239 0.2098 0.5349 -0.1602 16724TIP3 H1 6746 8.812 1.233 1.275 1.2699 0.8766 -2.0902 16724TIP3 H2 6747 8.667 1.257 1.309 1.2157 -2.4200 0.4486 16725TIP3 OH2 6748 5.040 4.508 0.054 -0.1599 -0.0545 -0.3974 16725TIP3 H1 6749 4.998 4.482 0.136 2.4393 -2.1627 0.4222 16725TIP3 H2 6750 4.993 4.460 -0.014 -0.5745 -0.5385 0.2236 16726TIP3 OH2 6751 7.368 5.049 8.116 0.6035 0.4622 0.3104 16726TIP3 H1 6752 7.340 5.075 8.028 0.3158 3.8747 1.2795 16726TIP3 H2 6753 7.451 5.003 8.101 0.7669 1.2784 -1.7375 16727TIP3 OH2 6754 2.657 7.094 10.601 -0.3138 0.2414 0.1101 16727TIP3 H1 6755 2.626 7.042 10.676 -2.3517 -0.3911 -1.1054 16727TIP3 H2 6756 2.597 7.072 10.530 0.7655 1.8281 -1.3678 16728TIP3 OH2 6757 1.177 2.391 0.501 0.6514 0.9259 -0.1891 16728TIP3 H1 6758 1.234 2.385 0.424 1.1615 0.3204 0.2301 16728TIP3 H2 6759 1.100 2.341 0.477 0.2983 1.7070 -0.7409 16729TIP3 OH2 6760 4.537 7.317 11.432 -0.0834 0.0895 -0.2725 16729TIP3 H1 6761 4.625 7.355 11.426 0.1663 -0.4366 0.0099 16729TIP3 H2 6762 4.528 7.264 11.353 -0.1451 0.1333 -0.2949 16730TIP3 OH2 6763 6.430 10.219 8.511 0.1575 -0.1404 0.2758 16730TIP3 H1 6764 6.355 10.189 8.561 -1.3915 1.8344 -0.7237 16730TIP3 H2 6765 6.459 10.298 8.556 1.0204 -0.3239 0.0664 16731TIP3 OH2 6766 7.697 7.623 8.407 0.4380 0.1558 -0.3246 16731TIP3 H1 6767 7.787 7.594 8.394 0.4827 0.5238 -0.8777 16731TIP3 H2 6768 7.645 7.543 8.407 0.6935 -0.0135 -0.6483 16732TIP3 OH2 6769 4.829 8.578 12.498 0.3642 -0.0143 0.0476 16732TIP3 H1 6770 4.918 8.562 12.469 0.7990 0.2746 1.1949 16732TIP3 H2 6771 4.835 8.657 12.552 -0.6006 0.0650 0.0576 16733TIP3 OH2 6772 8.349 4.923 2.102 -0.3651 -0.4300 0.1810 16733TIP3 H1 6773 8.376 4.928 2.010 -0.9566 0.8534 0.0650 16733TIP3 H2 6774 8.424 4.957 2.151 0.7766 -2.9704 0.3826 16734TIP3 OH2 6775 5.521 10.832 9.195 -0.4160 0.0686 -0.1251 16734TIP3 H1 6776 5.574 10.753 9.184 1.3804 1.0507 0.9944 16734TIP3 H2 6777 5.466 10.814 9.271 -0.2419 -0.2335 -0.0700 16735TIP3 OH2 6778 6.437 11.061 1.735 -0.1216 0.1184 0.3623 16735TIP3 H1 6779 6.465 11.085 1.646 -0.0205 0.4024 0.4718 16735TIP3 H2 6780 6.344 11.038 1.725 -0.2107 0.5267 0.2533 16736TIP3 OH2 6781 5.222 4.112 3.699 0.0238 0.1769 0.2082 16736TIP3 H1 6782 5.305 4.083 3.662 0.4275 0.7682 0.6267 16736TIP3 H2 6783 5.236 4.204 3.720 0.0237 -0.2621 2.3835 16737TIP3 OH2 6784 3.563 5.277 9.529 0.0550 0.2070 -0.0405 16737TIP3 H1 6785 3.515 5.245 9.605 -1.8732 -0.3739 -1.4391 16737TIP3 H2 6786 3.528 5.364 9.513 1.4898 0.9235 0.5640 16738TIP3 OH2 6787 0.459 10.116 12.576 -0.0919 -0.0810 -0.4916 16738TIP3 H1 6788 0.411 10.145 12.655 -1.0792 -2.4132 -0.1596 16738TIP3 H2 6789 0.511 10.192 12.551 -2.5767 2.0082 0.2250 16739TIP3 OH2 6790 0.541 8.246 1.899 0.1978 0.0445 0.0395 16739TIP3 H1 6791 0.575 8.162 1.931 0.4607 0.9064 2.2042 16739TIP3 H2 6792 0.447 8.241 1.914 0.3285 0.4741 1.1449 16740TIP3 OH2 6793 3.799 11.050 11.885 -0.4370 -0.2220 0.3705 16740TIP3 H1 6794 3.730 11.024 11.824 0.0583 -0.0409 -0.2709 16740TIP3 H2 6795 3.853 11.112 11.836 -0.2286 0.1864 1.1048 16741TIP3 OH2 6796 11.231 2.494 1.937 -0.3291 0.1976 0.0203 16741TIP3 H1 6797 11.179 2.515 2.015 -1.2474 3.1808 -1.2354 16741TIP3 H2 6798 11.170 2.502 1.864 0.4255 -2.8645 -1.1008 16742TIP3 OH2 6799 6.852 0.955 12.810 -0.0681 0.1159 -0.0266 16742TIP3 H1 6800 6.874 0.862 12.818 0.6356 0.3670 1.4927 16742TIP3 H2 6801 6.772 0.965 12.862 -0.6930 0.2017 -0.9871 16743TIP3 OH2 6802 5.607 6.237 12.018 0.1439 0.3106 0.3498 16743TIP3 H1 6803 5.582 6.182 11.944 -0.5506 0.2402 0.6259 16743TIP3 H2 6804 5.696 6.208 12.040 -0.6977 -1.7140 1.3664 16744TIP3 OH2 6805 2.803 1.097 10.785 -0.6656 0.2872 0.2846 16744TIP3 H1 6806 2.803 1.153 10.708 0.7894 0.7149 0.5658 16744TIP3 H2 6807 2.734 1.032 10.768 -0.3939 0.3929 -1.3421 16745TIP3 OH2 6808 2.643 0.531 11.028 0.0867 -0.6192 0.3102 16745TIP3 H1 6809 2.623 0.507 11.118 -0.4882 1.5389 0.8134 16745TIP3 H2 6810 2.722 0.586 11.035 -1.6048 2.0459 -0.0631 16746TIP3 OH2 6811 1.993 5.816 3.924 0.4788 -0.5316 -0.1793 16746TIP3 H1 6812 2.019 5.906 3.942 0.4339 -0.6461 0.4781 16746TIP3 H2 6813 1.994 5.809 3.829 -2.6971 1.1180 -0.4499 16747TIP3 OH2 6814 8.385 3.209 11.060 0.0280 -0.7270 0.2518 16747TIP3 H1 6815 8.318 3.160 11.013 -1.1688 0.4584 0.6547 16747TIP3 H2 6816 8.456 3.146 11.073 -2.1874 -3.0368 2.4885 16748TIP3 OH2 6817 1.459 1.904 2.857 -0.7151 -0.1003 0.0210 16748TIP3 H1 6818 1.368 1.918 2.832 -0.9794 -1.4923 0.1567 16748TIP3 H2 6819 1.508 1.968 2.805 -1.7396 0.5409 -0.1872 16749TIP3 OH2 6820 3.916 3.052 2.432 -0.3095 -0.0702 -0.1323 16749TIP3 H1 6821 3.944 3.026 2.519 -0.1917 -0.4458 -0.2811 16749TIP3 H2 6822 3.965 3.133 2.415 0.5664 -0.6192 -0.3148 16750TIP3 OH2 6823 4.151 8.493 9.682 -0.0054 0.9307 -0.7355 16750TIP3 H1 6824 4.131 8.504 9.589 -1.4959 0.4186 -0.4902 16750TIP3 H2 6825 4.106 8.566 9.725 -0.6168 0.2967 -0.2719 16751TIP3 OH2 6826 10.633 1.459 8.435 0.8586 0.2755 -0.4558 16751TIP3 H1 6827 10.576 1.459 8.357 -0.2456 1.0768 0.3208 16751TIP3 H2 6828 10.586 1.512 8.499 -0.3629 -3.6677 2.3088 16752TIP3 OH2 6829 7.696 1.338 3.309 0.4632 -0.1018 -0.2586 16752TIP3 H1 6830 7.666 1.429 3.303 -1.7104 -0.7760 -0.3363 16752TIP3 H2 6831 7.786 1.345 3.340 0.6918 2.1142 -1.2407 16753TIP3 OH2 6832 1.196 11.804 12.539 0.4670 -0.5092 0.1948 16753TIP3 H1 6833 1.118 11.748 12.549 -0.1740 0.1301 -1.0006 16753TIP3 H2 6834 1.223 11.790 12.448 0.3101 1.0769 -0.1236 16754TIP3 OH2 6835 6.173 9.368 1.537 0.2711 0.0244 0.3288 16754TIP3 H1 6836 6.256 9.341 1.576 -0.0887 1.1855 2.0551 16754TIP3 H2 6837 6.117 9.291 1.544 1.6652 -1.3684 -2.5216 16755TIP3 OH2 6838 7.070 10.209 0.204 -0.0019 -0.2968 -0.2212 16755TIP3 H1 6839 7.127 10.261 0.260 -0.6902 0.8976 -0.5931 16755TIP3 H2 6840 7.022 10.273 0.152 -1.0354 -1.3006 -0.5517 16756TIP3 OH2 6841 3.455 5.485 9.033 0.3914 -0.0299 -0.4944 16756TIP3 H1 6842 3.458 5.394 9.005 2.0959 0.1423 -0.9925 16756TIP3 H2 6843 3.443 5.535 8.952 -0.7202 0.2118 -0.2063 16757TIP3 OH2 6844 10.503 9.180 2.759 0.4748 0.6138 -0.2083 16757TIP3 H1 6845 10.509 9.101 2.704 0.6987 1.7538 -1.9000 16757TIP3 H2 6846 10.416 9.215 2.740 -0.3841 -0.1721 1.9670 16758TIP3 OH2 6847 3.780 9.911 4.394 0.2705 0.1651 -0.0450 16758TIP3 H1 6848 3.723 9.868 4.458 0.5347 1.1588 0.8809 16758TIP3 H2 6849 3.864 9.920 4.439 0.4524 0.8924 -0.5189 16759TIP3 OH2 6850 4.357 0.420 9.475 0.6132 0.0696 0.0276 16759TIP3 H1 6851 4.363 0.495 9.415 0.7221 -0.2865 -0.4104 16759TIP3 H2 6852 4.264 0.400 9.480 0.6028 0.1086 -0.0117 16760TIP3 OH2 6853 7.456 0.937 1.200 0.2980 0.4217 0.2655 16760TIP3 H1 6854 7.551 0.927 1.196 0.4460 1.4037 0.9349 16760TIP3 H2 6855 7.442 1.012 1.257 -0.8897 0.2681 0.2099 16761TIP3 OH2 6856 4.796 10.554 0.187 0.3515 0.3179 -0.5077 16761TIP3 H1 6857 4.803 10.465 0.152 2.6457 -0.2643 1.2010 16761TIP3 H2 6858 4.752 10.544 0.271 1.0108 0.7026 -0.1048 16762TIP3 OH2 6859 10.426 8.007 0.376 0.1767 0.2160 0.2035 16762TIP3 H1 6860 10.381 8.002 0.292 -0.9210 0.9747 0.7157 16762TIP3 H2 6861 10.367 7.964 0.438 0.4543 0.6415 0.7794 16763TIP3 OH2 6862 4.975 1.356 0.221 -0.1482 0.2996 -0.9849 16763TIP3 H1 6863 5.045 1.294 0.241 -1.6118 -1.2170 -0.3512 16763TIP3 H2 6864 4.929 1.368 0.304 -0.1014 2.0007 -1.1729 16764TIP3 OH2 6865 4.068 4.535 10.720 0.2040 -0.0020 0.5572 16764TIP3 H1 6866 4.062 4.517 10.626 -0.3388 0.1230 0.5597 16764TIP3 H2 6867 4.137 4.478 10.752 -0.1735 -0.6539 0.2234 16765TIP3 OH2 6868 5.605 3.683 2.956 -0.8676 -0.2884 -0.0017 16765TIP3 H1 6869 5.584 3.660 2.866 0.1005 1.0962 -0.6184 16765TIP3 H2 6870 5.634 3.600 2.996 1.3386 -0.4572 -1.7637 16766TIP3 OH2 6871 6.332 1.496 9.550 0.1999 -0.0898 -0.3235 16766TIP3 H1 6872 6.288 1.412 9.561 -0.4974 0.3859 0.6756 16766TIP3 H2 6873 6.330 1.513 9.455 0.1328 -1.0688 -0.5013 16767TIP3 OH2 6874 11.372 2.358 9.816 -0.2672 0.4143 0.1986 16767TIP3 H1 6875 11.302 2.414 9.850 -0.0522 1.5281 -1.1007 16767TIP3 H2 6876 11.450 2.413 9.821 -0.3073 0.8303 -2.4607 16768TIP3 OH2 6877 1.219 10.870 3.973 -0.0363 0.0309 0.0570 16768TIP3 H1 6878 1.299 10.919 3.992 0.1077 0.1613 -0.8527 16768TIP3 H2 6879 1.185 10.846 4.059 -0.8413 2.8595 0.6465 16769TIP3 OH2 6880 7.138 3.986 0.334 0.0300 -0.2584 -0.1615 16769TIP3 H1 6881 7.052 4.024 0.318 0.7587 1.5949 0.0250 16769TIP3 H2 6882 7.145 3.981 0.430 1.2346 2.5379 0.0002 16770TIP3 OH2 6883 10.446 1.957 2.945 0.6188 0.4878 0.1413 16770TIP3 H1 6884 10.463 1.975 2.852 0.9839 0.2941 0.1699 16770TIP3 H2 6885 10.529 1.977 2.989 0.6041 0.0771 0.3555 16771TIP3 OH2 6886 3.787 0.849 11.338 0.1108 0.5556 -0.2049 16771TIP3 H1 6887 3.758 0.770 11.293 0.3563 0.2564 0.1565 16771TIP3 H2 6888 3.726 0.917 11.309 -2.6692 -0.5433 2.4911 16772TIP3 OH2 6889 4.692 7.387 1.830 0.0399 -0.2161 0.5623 16772TIP3 H1 6890 4.707 7.318 1.765 0.5854 -0.3507 0.8254 16772TIP3 H2 6891 4.726 7.467 1.788 -1.6124 0.1250 -0.1986 16773TIP3 OH2 6892 9.100 0.379 2.501 -0.0952 0.2028 -0.1124 16773TIP3 H1 6893 9.123 0.318 2.571 1.6175 1.5239 0.5450 16773TIP3 H2 6894 9.071 0.322 2.429 -1.5421 -1.1965 1.4788 16774TIP3 OH2 6895 3.689 2.731 1.446 0.2252 -0.2615 -0.0445 16774TIP3 H1 6896 3.681 2.751 1.539 1.5231 1.3167 -0.2230 16774TIP3 H2 6897 3.779 2.703 1.435 -0.2984 -1.8318 -0.6348 16775TIP3 OH2 6898 4.895 2.778 4.554 -0.0450 0.3443 0.4287 16775TIP3 H1 6899 4.812 2.813 4.520 -2.3653 -3.3850 1.6064 16775TIP3 H2 6900 4.935 2.734 4.479 0.0212 0.7453 0.2283 16776TIP3 OH2 6901 1.232 2.350 2.530 0.0018 0.7942 -0.0006 16776TIP3 H1 6902 1.276 2.327 2.449 0.8018 2.4499 -0.0796 16776TIP3 H2 6903 1.302 2.361 2.594 -0.4338 1.5816 0.3639 16777TIP3 OH2 6904 6.073 2.665 11.969 0.3883 -0.1951 0.3478 16777TIP3 H1 6905 6.164 2.688 11.948 -0.1969 0.7449 -1.3977 16777TIP3 H2 6906 6.040 2.739 12.019 0.1876 0.1194 -0.2417 16778TIP3 OH2 6907 2.991 8.395 0.875 0.5543 0.3614 0.2089 16778TIP3 H1 6908 2.959 8.308 0.901 1.1307 0.2121 0.4248 16778TIP3 H2 6909 3.022 8.434 0.956 -1.0539 1.3667 0.3873 16779TIP3 OH2 6910 11.029 8.662 4.799 0.3178 -0.4962 -0.5413 16779TIP3 H1 6911 10.984 8.577 4.793 -1.1143 0.2993 -1.7367 16779TIP3 H2 6912 10.961 8.726 4.781 1.3989 0.9273 0.2814 16780TIP3 OH2 6913 11.198 3.635 2.951 -0.4876 -0.1728 -1.0159 16780TIP3 H1 6914 11.129 3.568 2.946 -0.7083 0.0485 -0.9113 16780TIP3 H2 6915 11.158 3.713 2.912 -1.5346 1.0240 2.1705 16781TIP3 OH2 6916 6.493 11.391 1.770 -0.1340 0.6293 0.4647 16781TIP3 H1 6917 6.543 11.437 1.702 1.5304 -0.0436 1.1705 16781TIP3 H2 6918 6.406 11.379 1.732 0.4355 1.2245 -1.1099 16782TIP3 OH2 6919 5.537 10.312 2.765 -0.0904 0.0740 0.2497 16782TIP3 H1 6920 5.600 10.290 2.834 -0.8785 2.0320 1.6974 16782TIP3 H2 6921 5.457 10.334 2.813 -1.3896 -0.7773 -1.4523 16783TIP3 OH2 6922 8.802 10.331 12.938 -0.4538 -0.2891 -0.0040 16783TIP3 H1 6923 8.882 10.379 12.913 -0.5474 1.1359 2.1806 16783TIP3 H2 6924 8.750 10.328 12.858 1.2158 -0.0757 -1.1435 16784TIP3 OH2 6925 8.109 10.447 10.331 -0.2391 0.0931 -0.4078 16784TIP3 H1 6926 8.177 10.392 10.292 -0.9834 -1.4992 0.4542 16784TIP3 H2 6927 8.125 10.534 10.295 2.3835 -0.1750 -0.0679 16785TIP3 OH2 6928 5.028 10.685 12.859 0.4454 -0.0989 0.0603 16785TIP3 H1 6929 5.113 10.696 12.901 0.8436 0.3330 -0.8260 16785TIP3 H2 6930 5.044 10.703 12.767 -0.2943 -1.5826 -0.3802 16786TIP3 OH2 6931 6.132 0.316 9.379 -0.2406 -0.7621 -0.3090 16786TIP3 H1 6932 6.065 0.270 9.328 0.1397 -0.3523 -1.1946 16786TIP3 H2 6933 6.154 0.392 9.327 2.1421 -1.7453 -0.8888 16787TIP3 OH2 6934 8.788 8.656 1.833 0.0637 0.4255 -0.5824 16787TIP3 H1 6935 8.824 8.648 1.745 -1.0759 2.2753 -1.2711 16787TIP3 H2 6936 8.839 8.594 1.885 -0.5315 -2.2464 -2.8936 16788TIP3 OH2 6937 6.019 9.751 10.439 -0.1904 -0.5765 -0.7214 16788TIP3 H1 6938 5.936 9.791 10.466 -0.3221 -0.4442 -1.2958 16788TIP3 H2 6939 6.071 9.748 10.519 -0.1128 0.9081 -0.6880 16789TIP3 OH2 6940 6.302 9.356 3.641 0.0816 0.0833 -0.2670 16789TIP3 H1 6941 6.372 9.321 3.696 0.2323 -0.1261 -0.5893 16789TIP3 H2 6942 6.294 9.294 3.569 -1.3804 -0.6375 0.4796 16790TIP3 OH2 6943 1.834 5.696 1.385 0.2922 0.1033 0.4649 16790TIP3 H1 6944 1.906 5.735 1.435 1.0670 -1.6259 0.7556 16790TIP3 H2 6945 1.875 5.628 1.332 -0.8560 0.4153 -0.8784 16791TIP3 OH2 6946 2.893 6.566 10.527 0.8459 -0.7707 0.1562 16791TIP3 H1 6947 2.899 6.653 10.565 -1.5428 -0.2297 -0.5688 16791TIP3 H2 6948 2.863 6.580 10.437 -0.0337 -2.3549 0.1601 16792TIP3 OH2 6949 9.202 11.474 11.977 -0.3358 0.2211 -0.2561 16792TIP3 H1 6950 9.234 11.406 11.918 0.4421 -0.3054 0.7390 16792TIP3 H2 6951 9.280 11.523 12.001 -0.7513 0.8680 -0.2043 16793TIP3 OH2 6952 6.492 2.176 3.450 -0.1001 -0.4876 0.2280 16793TIP3 H1 6953 6.512 2.084 3.431 1.1553 0.1924 -2.0859 16793TIP3 H2 6954 6.428 2.202 3.384 -0.6268 0.2642 1.0056 16794TIP3 OH2 6955 0.343 4.734 10.722 -0.0145 -0.2975 0.1476 16794TIP3 H1 6956 0.330 4.812 10.776 -1.9381 1.0627 -2.0817 16794TIP3 H2 6957 0.366 4.769 10.635 -0.5680 -2.2055 -0.8231 16795TIP3 OH2 6958 7.028 10.845 12.239 0.3606 1.1353 0.3606 16795TIP3 H1 6959 6.946 10.871 12.281 -0.1156 -1.1218 0.9387 16795TIP3 H2 6960 7.001 10.803 12.158 0.9392 0.5355 0.4691 16796TIP3 OH2 6961 8.309 3.645 9.234 -0.2937 0.4203 0.4693 16796TIP3 H1 6962 8.223 3.604 9.242 0.0374 -0.2653 0.5789 16796TIP3 H2 6963 8.367 3.591 9.289 1.0204 -1.3947 -2.4390 16797TIP3 OH2 6964 4.132 4.317 4.011 1.0067 0.3097 0.7844 16797TIP3 H1 6965 4.130 4.234 3.963 -0.4093 -0.4348 2.0618 16797TIP3 H2 6966 4.092 4.380 3.951 -1.2939 -0.7303 1.1241 16798TIP3 OH2 6967 2.608 9.299 12.660 0.0292 0.0868 -0.3446 16798TIP3 H1 6968 2.575 9.269 12.745 0.9601 -1.9643 -0.6451 16798TIP3 H2 6969 2.573 9.388 12.651 0.2704 0.5650 2.3811 16799TIP3 OH2 6970 6.612 10.504 0.687 0.2831 -0.4422 0.4304 16799TIP3 H1 6971 6.619 10.533 0.778 0.8633 -1.0453 0.5855 16799TIP3 H2 6972 6.674 10.431 0.680 -0.5729 -1.1349 -0.1564 16800TIP3 OH2 6973 3.134 11.783 2.756 -0.0138 0.2650 0.2520 16800TIP3 H1 6974 3.140 11.844 2.682 1.0101 -0.0942 0.0284 16800TIP3 H2 6975 3.135 11.839 2.834 2.2271 0.5005 0.0997 16801TIP3 OH2 6976 0.584 0.693 2.922 -0.2666 0.4938 -0.1635 16801TIP3 H1 6977 0.564 0.623 2.860 -1.4899 -2.0325 2.8292 16801TIP3 H2 6978 0.535 0.768 2.890 -0.8139 -0.6752 -2.2461 16802TIP3 OH2 6979 2.850 2.090 0.630 -0.7488 0.3054 -0.2963 16802TIP3 H1 6980 2.758 2.105 0.649 -0.5740 1.9290 -0.6593 16802TIP3 H2 6981 2.850 2.030 0.555 -1.5219 0.9456 -0.8155 16803TIP3 OH2 6982 8.656 2.375 1.140 -0.6123 -0.5509 0.1029 16803TIP3 H1 6983 8.690 2.296 1.182 -1.3597 -1.9396 -1.7860 16803TIP3 H2 6984 8.586 2.405 1.198 -0.0520 -0.9952 1.0484 16804TIP3 OH2 6985 7.329 5.164 0.543 0.0581 0.2997 -0.3441 16804TIP3 H1 6986 7.350 5.249 0.583 -1.2779 0.8357 -0.7086 16804TIP3 H2 6987 7.233 5.161 0.544 0.0375 -0.4375 -1.9252 16805TIP3 OH2 6988 6.341 10.005 4.080 -0.2473 0.4835 0.1133 16805TIP3 H1 6989 6.344 9.993 4.175 2.1822 -2.7443 -0.2137 16805TIP3 H2 6990 6.414 10.065 4.062 1.3680 -1.3787 0.1295 16806TIP3 OH2 6991 2.828 8.922 12.555 -0.9680 0.5744 0.1562 16806TIP3 H1 6992 2.736 8.894 12.560 -0.4654 -1.1099 0.8358 16806TIP3 H2 6993 2.827 9.000 12.500 -2.9598 1.3153 1.1444 16807TIP3 OH2 6994 1.406 6.264 2.422 0.6337 -0.1584 0.3532 16807TIP3 H1 6995 1.355 6.186 2.401 -0.4620 0.6636 -0.1218 16807TIP3 H2 6996 1.400 6.272 2.517 -0.2274 -0.0213 0.2960 16808TIP3 OH2 6997 8.067 8.526 2.966 -0.2700 -0.0160 -0.1277 16808TIP3 H1 6998 8.119 8.482 2.898 -0.6069 -0.6051 -0.0144 16808TIP3 H2 6999 8.078 8.619 2.949 0.3020 -0.1497 -0.4987 16809TIP3 OH2 7000 5.337 6.329 0.915 -0.3341 0.1586 0.2769 16809TIP3 H1 7001 5.251 6.291 0.898 0.3716 -1.3284 -0.1530 16809TIP3 H2 7002 5.346 6.399 0.850 -0.9517 -0.1235 -0.1183 16810TIP3 OH2 7003 5.836 10.588 10.488 0.2731 0.0973 0.1617 16810TIP3 H1 7004 5.762 10.538 10.522 -0.4402 1.5748 0.8691 16810TIP3 H2 7005 5.907 10.570 10.550 -0.2439 0.6593 0.9348 16811TIP3 OH2 7006 6.647 8.252 2.038 0.1588 -0.9350 -0.1837 16811TIP3 H1 7007 6.588 8.300 1.980 -0.1758 -1.9450 -0.7064 16811TIP3 H2 7008 6.640 8.297 2.122 -1.1130 -0.8386 -0.3178 16812TIP3 OH2 7009 9.933 4.536 10.197 -0.0188 0.0028 0.3669 16812TIP3 H1 7010 9.864 4.589 10.235 0.9900 1.7443 -0.1351 16812TIP3 H2 7011 9.977 4.594 10.135 1.7954 -1.0841 0.5589 16813TIP3 OH2 7012 11.567 4.302 12.663 0.2617 0.4274 0.2248 16813TIP3 H1 7013 11.578 4.393 12.636 -0.7895 0.1775 -1.1282 16813TIP3 H2 7014 11.546 4.255 12.583 -1.0756 -0.6900 1.1685 16814TIP3 OH2 7015 0.833 4.655 2.160 0.1054 0.1839 0.0353 16814TIP3 H1 7016 0.869 4.733 2.118 -0.0545 0.7540 0.9299 16814TIP3 H2 7017 0.852 4.667 2.254 0.0607 -0.8419 0.1887 16815TIP3 OH2 7018 8.161 6.922 0.654 0.3229 0.2063 0.5736 16815TIP3 H1 7019 8.183 6.834 0.684 0.1568 0.3577 1.1623 16815TIP3 H2 7020 8.199 6.929 0.567 -1.2710 -1.1234 -0.2758 16816TIP3 OH2 7021 11.270 0.421 10.383 0.0480 0.1297 -0.2832 16816TIP3 H1 7022 11.199 0.483 10.368 -0.3652 -0.0277 0.9394 16816TIP3 H2 7023 11.231 0.351 10.434 0.8714 -0.4037 -0.3645 16817TIP3 OH2 7024 6.236 6.907 3.781 -0.0248 -0.4997 -0.0860 16817TIP3 H1 7025 6.296 6.979 3.798 -0.0680 -0.4089 -0.3105 16817TIP3 H2 7026 6.290 6.828 3.789 -0.1261 -0.4863 0.8396 16818TIP3 OH2 7027 11.061 11.465 2.893 0.1180 -0.8160 -0.5803 16818TIP3 H1 7028 11.080 11.556 2.869 1.0074 -0.5823 0.8625 16818TIP3 H2 7029 10.987 11.471 2.954 -0.3766 -1.1440 -1.1414 16819TIP3 OH2 7030 0.685 5.907 4.518 0.4208 0.0919 -0.5034 16819TIP3 H1 7031 0.680 5.839 4.585 0.7190 -0.6945 -1.2716 16819TIP3 H2 7032 0.720 5.983 4.565 -3.4599 1.0017 1.3337 16820TIP3 OH2 7033 6.667 5.984 10.606 -0.3620 0.7048 0.0921 16820TIP3 H1 7034 6.670 6.052 10.539 -2.5371 0.4599 -0.3318 16820TIP3 H2 7035 6.732 5.920 10.578 0.1727 1.5505 -0.6816 16821TIP3 OH2 7036 2.908 8.523 3.570 -0.2859 0.0102 -0.3344 16821TIP3 H1 7037 2.820 8.545 3.540 -0.1125 0.2462 -0.6738 16821TIP3 H2 7038 2.949 8.478 3.496 -0.2519 -0.4531 -0.0414 16822TIP3 OH2 7039 5.502 11.264 9.627 0.0188 0.6230 -0.1068 16822TIP3 H1 7040 5.430 11.211 9.662 0.2256 0.4822 0.1109 16822TIP3 H2 7041 5.493 11.348 9.671 0.0830 0.5532 0.0394 16823TIP3 OH2 7042 6.714 3.434 3.957 -0.6098 0.4427 -0.0884 16823TIP3 H1 7043 6.677 3.502 4.013 0.7206 1.8040 -0.7872 16823TIP3 H2 7044 6.679 3.452 3.870 -1.0679 -0.4170 -0.0928 16824TIP3 OH2 7045 0.731 8.228 1.677 -0.5090 -0.5177 -0.1757 16824TIP3 H1 7046 0.670 8.196 1.743 1.0236 -0.0371 1.5397 16824TIP3 H2 7047 0.817 8.221 1.718 0.3781 1.0376 -1.6324 16825TIP3 OH2 7048 2.977 0.213 1.918 -0.5912 -0.3607 0.5305 16825TIP3 H1 7049 2.903 0.262 1.955 -0.8610 -0.5834 0.2885 16825TIP3 H2 7050 2.943 0.125 1.904 -0.1508 -0.5839 0.8202 16826TIP3 OH2 7051 0.504 2.060 10.658 0.3132 -0.1368 -0.6519 16826TIP3 H1 7052 0.431 1.998 10.662 -0.2584 0.5711 0.3817 16826TIP3 H2 7053 0.567 2.018 10.599 0.8702 -2.6847 1.5670 16827TIP3 OH2 7054 5.618 6.133 9.049 -0.5932 -0.3637 0.3690 16827TIP3 H1 7055 5.655 6.186 8.977 -2.3528 -2.3609 -2.1959 16827TIP3 H2 7056 5.557 6.193 9.093 -0.8442 0.4295 -0.9855 16828TIP3 OH2 7057 10.835 2.692 3.075 -0.1572 0.0243 -0.4697 16828TIP3 H1 7058 10.750 2.664 3.042 0.2791 -2.1758 0.1315 16828TIP3 H2 7059 10.853 2.634 3.149 0.6257 2.2890 1.2370 16829TIP3 OH2 7060 7.498 5.331 3.908 0.4263 0.0314 0.0813 16829TIP3 H1 7061 7.550 5.252 3.918 0.8289 0.3700 0.7584 16829TIP3 H2 7062 7.410 5.300 3.890 0.1824 -0.6292 2.1173 16830TIP3 OH2 7063 8.407 5.578 8.459 -0.1546 -0.0134 0.2460 16830TIP3 H1 7064 8.447 5.507 8.407 -1.0595 -0.6153 0.3475 16830TIP3 H2 7065 8.333 5.608 8.406 0.6566 1.3892 -0.1383 16831TIP3 OH2 7066 11.261 7.063 11.018 0.3781 -0.2179 -0.2023 16831TIP3 H1 7067 11.255 7.079 11.112 -1.1881 -0.8080 -0.1834 16831TIP3 H2 7068 11.203 6.989 11.002 0.5138 -0.0380 -1.6629 16832TIP3 OH2 7069 6.442 6.189 12.207 0.4189 0.1121 -0.1783 16832TIP3 H1 7070 6.507 6.258 12.191 -0.6995 0.6789 -2.7721 16832TIP3 H2 7071 6.359 6.236 12.214 0.0704 -0.7012 1.9520 16833TIP3 OH2 7072 9.976 11.890 1.247 0.0772 0.0140 -0.8433 16833TIP3 H1 7073 9.948 11.885 1.156 0.9790 -0.5406 -1.1024 16833TIP3 H2 7074 10.008 11.980 1.258 -0.3612 0.1887 -0.9611 16834TIP3 OH2 7075 4.002 5.883 12.639 -0.2691 0.6032 -0.5931 16834TIP3 H1 7076 3.972 5.974 12.646 -0.6194 0.5727 -1.5743 16834TIP3 H2 7077 4.083 5.889 12.589 -1.2313 0.2199 -2.2566 16835TIP3 OH2 7078 10.254 9.792 11.069 -0.0819 0.0499 -0.3061 16835TIP3 H1 7079 10.209 9.762 11.148 1.3086 2.5874 1.5939 16835TIP3 H2 7080 10.204 9.752 10.997 -2.3451 -1.1502 1.7516 16836TIP3 OH2 7081 6.269 11.715 2.168 -0.0682 0.4480 -0.8394 16836TIP3 H1 7082 6.362 11.734 2.153 0.3512 -0.5679 0.2920 16836TIP3 H2 7083 6.255 11.631 2.124 -0.9267 1.4167 -2.5125 16837TIP3 OH2 7084 4.807 4.405 9.117 0.0159 -0.3790 -0.0771 16837TIP3 H1 7085 4.784 4.468 9.048 2.5382 0.3938 -0.3314 16837TIP3 H2 7086 4.903 4.403 9.115 0.0609 -2.3386 1.6689 16838TIP3 OH2 7087 0.698 4.273 3.934 -0.2132 0.3688 0.1230 16838TIP3 H1 7088 0.711 4.279 4.029 1.4849 1.3743 -0.1416 16838TIP3 H2 7089 0.760 4.335 3.897 0.7126 -1.5502 -1.7527 16839TIP3 OH2 7090 2.769 6.934 9.665 0.1855 -0.3519 0.0444 16839TIP3 H1 7091 2.762 6.932 9.761 0.9853 -0.9532 0.0947 16839TIP3 H2 7092 2.818 7.014 9.647 0.5639 -0.5508 0.1768 16840TIP3 OH2 7093 11.557 6.076 2.688 -0.0777 -1.3135 0.3979 16840TIP3 H1 7094 11.522 6.014 2.752 0.9986 -1.7190 0.6103 16840TIP3 H2 7095 11.489 6.143 2.680 -0.7812 -1.9374 0.9897 16841TIP3 OH2 7096 2.742 7.693 1.399 -0.1948 0.2171 0.5963 16841TIP3 H1 7097 2.758 7.657 1.487 -0.6027 -0.5234 0.3709 16841TIP3 H2 7098 2.807 7.763 1.390 2.6935 -2.3270 -0.0815 16842TIP3 OH2 7099 7.698 0.785 11.270 -0.0980 -0.2086 -0.2207 16842TIP3 H1 7100 7.658 0.872 11.278 -2.5944 -1.3919 1.3195 16842TIP3 H2 7101 7.778 0.800 11.220 -1.7734 2.5649 -2.3858 16843TIP3 OH2 7102 3.611 2.993 11.978 -0.0723 -0.5225 0.0770 16843TIP3 H1 7103 3.625 3.023 12.067 -1.5236 1.1034 -0.1972 16843TIP3 H2 7104 3.691 3.019 11.931 0.2248 -0.4013 0.6397 16844TIP3 OH2 7105 6.532 2.216 2.182 -0.2531 -0.7275 -0.4867 16844TIP3 H1 7106 6.614 2.221 2.133 -0.8987 2.9038 -1.4855 16844TIP3 H2 7107 6.465 2.244 2.119 -1.6758 0.3838 1.4282 16845TIP3 OH2 7108 7.420 10.569 9.697 -0.0605 -0.5078 -0.0462 16845TIP3 H1 7109 7.348 10.616 9.739 -0.2132 1.3304 -2.1747 16845TIP3 H2 7110 7.388 10.480 9.686 -2.0182 0.2435 -0.8806 16846TIP3 OH2 7111 9.945 1.687 12.813 0.5332 0.2047 -0.0949 16846TIP3 H1 7112 9.866 1.725 12.773 1.1085 0.5290 -0.9501 16846TIP3 H2 7113 9.944 1.595 12.785 -0.1586 -0.1005 0.8817 16847TIP3 OH2 7114 3.143 3.835 2.645 -0.3909 -0.0002 0.4224 16847TIP3 H1 7115 3.097 3.851 2.563 -0.2820 -0.8998 0.1751 16847TIP3 H2 7116 3.236 3.842 2.623 -0.3515 -0.6081 0.3835 16848TIP3 OH2 7117 9.267 1.650 0.534 -0.1167 -0.2506 0.1506 16848TIP3 H1 7118 9.278 1.733 0.487 1.4575 -0.7765 -0.4816 16848TIP3 H2 7119 9.207 1.671 0.606 -0.0466 1.3370 -0.2108 16849TIP3 OH2 7120 4.893 1.681 2.903 -0.2753 -0.0351 0.2535 16849TIP3 H1 7121 4.905 1.776 2.910 3.2848 -0.3186 -0.1291 16849TIP3 H2 7122 4.889 1.651 2.993 -2.3378 0.4793 0.3873 16850TIP3 OH2 7123 4.181 6.000 8.936 0.2837 -0.1040 -1.1012 16850TIP3 H1 7124 4.090 5.993 8.907 -0.2774 -3.0993 0.8938 16850TIP3 H2 7125 4.233 5.970 8.862 -0.4676 0.0458 -1.6980 16851TIP3 OH2 7126 11.471 10.074 2.657 -0.1814 -0.8552 0.2998 16851TIP3 H1 7127 11.473 10.022 2.737 1.8646 -0.3575 0.6223 16851TIP3 H2 7128 11.484 10.011 2.587 -0.7342 -1.1416 0.4508 16852TIP3 OH2 7129 7.294 0.902 1.750 0.5118 -0.1151 -0.7969 16852TIP3 H1 7130 7.311 0.868 1.838 1.4640 2.4324 0.1060 16852TIP3 H2 7131 7.199 0.900 1.741 0.3831 -0.1561 0.4117 16853TIP3 OH2 7132 1.264 2.426 3.909 -0.0853 -0.6220 -0.2027 16853TIP3 H1 7133 1.171 2.403 3.907 -0.0154 -0.9080 -0.3083 16853TIP3 H2 7134 1.289 2.415 4.001 -0.6038 1.3362 0.2039 16854TIP3 OH2 7135 4.575 1.176 3.834 -0.0566 0.4271 -0.0254 16854TIP3 H1 7136 4.614 1.104 3.884 0.2521 0.1451 -0.6573 16854TIP3 H2 7137 4.549 1.240 3.901 0.9262 0.3469 0.4671 16855TIP3 OH2 7138 8.679 6.702 1.058 0.1963 0.0925 0.0210 16855TIP3 H1 7139 8.626 6.713 0.979 1.0050 -1.3109 -0.7592 16855TIP3 H2 7140 8.624 6.652 1.118 -0.3047 0.8911 0.2323 16856TIP3 OH2 7141 2.258 4.478 11.236 0.0567 0.3471 -0.5560 16856TIP3 H1 7142 2.338 4.475 11.184 -0.8373 1.1897 -2.0412 16856TIP3 H2 7143 2.254 4.569 11.267 -0.2330 0.2606 -0.3407 16857TIP3 OH2 7144 10.377 11.370 9.216 0.1723 -0.0577 -0.1204 16857TIP3 H1 7145 10.396 11.402 9.128 -1.1589 -0.9952 -0.7818 16857TIP3 H2 7146 10.343 11.281 9.202 -0.2476 -0.1499 1.3265 16858TIP3 OH2 7147 0.727 0.567 11.371 -0.1335 0.0020 0.6270 16858TIP3 H1 7148 0.662 0.567 11.300 0.4000 1.3226 0.1092 16858TIP3 H2 7149 0.763 0.478 11.370 -0.6182 -0.2037 -0.3081 16859TIP3 OH2 7150 1.191 7.688 9.960 -0.2165 0.0248 0.0124 16859TIP3 H1 7151 1.286 7.680 9.949 -0.0299 -1.5655 2.0881 16859TIP3 H2 7152 1.157 7.602 9.936 -0.9484 0.0882 0.7860 16860TIP3 OH2 7153 3.452 8.394 10.608 -0.5440 0.3413 -0.2936 16860TIP3 H1 7154 3.404 8.319 10.645 -0.3696 0.0265 -0.6911 16860TIP3 H2 7155 3.544 8.373 10.623 -0.5148 1.7021 1.9463 16861TIP3 OH2 7156 7.652 8.471 10.943 -0.6164 -0.5067 0.2544 16861TIP3 H1 7157 7.710 8.423 11.002 0.7803 0.4635 -0.2857 16861TIP3 H2 7158 7.705 8.488 10.865 -0.8318 2.3939 0.6356 16862TIP3 OH2 7159 5.452 7.863 3.417 0.2371 -0.3757 0.2465 16862TIP3 H1 7160 5.545 7.887 3.421 -0.3503 2.0744 0.7030 16862TIP3 H2 7161 5.444 7.809 3.338 1.6814 1.2561 -1.0865 16863TIP3 OH2 7162 11.716 1.376 1.143 -0.0814 -0.2366 -0.4415 16863TIP3 H1 7163 11.684 1.339 1.060 2.3569 1.0982 -2.0962 16863TIP3 H2 7164 11.730 1.299 1.198 0.2841 -1.3896 -2.0450 16864TIP3 OH2 7165 2.447 4.709 12.499 -0.0009 0.8465 -0.4783 16864TIP3 H1 7166 2.426 4.617 12.486 0.4638 0.4257 1.5137 16864TIP3 H2 7167 2.378 4.756 12.452 -0.6373 -0.4917 -0.9355 16865TIP3 OH2 7168 4.442 3.621 12.293 0.4449 -0.2717 -0.8508 16865TIP3 H1 7169 4.497 3.544 12.311 -1.1607 -1.1908 0.3429 16865TIP3 H2 7170 4.503 3.686 12.258 2.6952 -0.5181 2.2699 16866TIP3 OH2 7171 10.733 7.505 1.815 0.4031 0.4018 -0.2803 16866TIP3 H1 7172 10.770 7.430 1.862 -0.2817 0.8839 1.0897 16866TIP3 H2 7173 10.671 7.466 1.754 -0.5323 -0.1234 0.9685 16867TIP3 OH2 7174 11.368 6.100 3.881 -0.3259 0.4412 0.4617 16867TIP3 H1 7175 11.374 6.173 3.819 0.9103 0.3490 0.4509 16867TIP3 H2 7176 11.286 6.116 3.928 -1.6503 0.1320 -1.6363 16868TIP3 OH2 7177 8.903 10.983 3.678 -0.7569 0.4303 0.4559 16868TIP3 H1 7178 8.832 10.919 3.682 -1.5992 1.3629 1.0627 16868TIP3 H2 7179 8.870 11.052 3.621 0.2907 0.1791 -0.4897 16869TIP3 OH2 7180 9.230 3.580 10.917 -0.3613 -0.0243 -0.4795 16869TIP3 H1 7181 9.186 3.529 10.985 1.5541 0.8145 1.5138 16869TIP3 H2 7182 9.209 3.671 10.938 -0.5577 0.2040 -1.6243 16870TIP3 OH2 7183 11.150 2.482 3.082 -0.3005 -0.1478 0.0608 16870TIP3 H1 7184 11.106 2.551 3.033 -1.2963 -1.2242 -0.6295 16870TIP3 H2 7185 11.106 2.482 3.167 -0.3550 0.0257 0.0334 16871TIP3 OH2 7186 5.652 6.483 0.802 0.0950 0.0177 0.2335 16871TIP3 H1 7187 5.726 6.519 0.753 0.5022 -0.3128 0.6075 16871TIP3 H2 7188 5.601 6.436 0.736 -0.6256 1.5277 -0.3378 16872TIP3 OH2 7189 3.585 6.205 11.392 -0.3185 0.1956 0.4900 16872TIP3 H1 7190 3.566 6.252 11.474 -0.8124 -0.9168 1.0329 16872TIP3 H2 7191 3.509 6.221 11.337 0.6040 2.0972 -0.3363 16873TIP3 OH2 7192 8.989 8.511 1.892 -0.2035 0.5688 0.7419 16873TIP3 H1 7193 9.031 8.479 1.972 -1.2849 0.2815 1.2215 16873TIP3 H2 7194 8.962 8.431 1.846 0.7482 0.7222 -0.1165 16874TIP3 OH2 7195 5.485 1.937 0.846 -0.2199 0.3824 0.0856 16874TIP3 H1 7196 5.447 1.905 0.764 -0.7547 -1.1163 0.8939 16874TIP3 H2 7197 5.498 2.031 0.831 0.7062 -0.0238 -2.0969 16875TIP3 OH2 7198 3.635 10.530 9.225 -0.6419 0.1702 -0.2481 16875TIP3 H1 7199 3.572 10.458 9.229 -1.3894 0.6541 -2.1540 16875TIP3 H2 7200 3.613 10.585 9.301 0.2213 -1.7370 1.4952 16876TIP3 OH2 7201 4.175 5.253 4.293 0.1512 0.2767 0.3021 16876TIP3 H1 7202 4.083 5.231 4.311 -0.1438 -0.3136 -1.6796 16876TIP3 H2 7203 4.212 5.274 4.378 -2.0558 1.4120 1.0553 16877TIP3 OH2 7204 7.895 2.018 4.048 -0.1305 0.1371 -0.4947 16877TIP3 H1 7205 7.976 2.069 4.051 -0.2098 0.3021 2.6517 16877TIP3 H2 7206 7.898 1.964 4.127 -2.1800 -1.3596 -1.3468 16878TIP3 OH2 7207 1.921 9.897 10.473 -0.2849 -0.6263 0.6287 16878TIP3 H1 7208 1.865 9.912 10.397 1.7954 0.7735 -0.7051 16878TIP3 H2 7209 1.962 9.812 10.456 -1.6492 -1.4762 1.4280 16879TIP3 OH2 7210 6.542 2.014 0.303 -0.0999 0.2104 -0.1455 16879TIP3 H1 7211 6.548 2.005 0.208 0.7208 -0.3740 -0.0416 16879TIP3 H2 7212 6.448 2.017 0.321 -0.2589 0.8392 -1.0167 16880TIP3 OH2 7213 3.237 11.000 2.614 -0.1049 0.1409 0.2497 16880TIP3 H1 7214 3.327 11.016 2.585 0.1397 -1.1427 0.2185 16880TIP3 H2 7215 3.210 10.922 2.566 -1.4283 0.7887 -0.1126 16881TIP3 OH2 7216 10.195 9.283 4.386 0.2713 -0.1966 0.4374 16881TIP3 H1 7217 10.236 9.205 4.349 -0.9543 -0.3381 -0.6637 16881TIP3 H2 7218 10.264 9.350 4.381 -0.0018 0.0019 -2.8499 16882TIP3 OH2 7219 6.895 0.580 1.219 -0.2201 0.2463 0.0051 16882TIP3 H1 7220 6.944 0.535 1.287 -0.4243 1.7910 1.2477 16882TIP3 H2 7221 6.897 0.521 1.144 0.6116 -1.2029 1.1203 16883TIP3 OH2 7222 5.105 2.727 0.438 0.0175 -0.4789 0.5473 16883TIP3 H1 7223 5.062 2.779 0.505 1.8488 1.2596 0.4524 16883TIP3 H2 7224 5.034 2.699 0.380 -1.1547 1.0084 1.2051 16884TIP3 OH2 7225 9.419 5.819 2.039 0.0513 0.8630 0.2837 16884TIP3 H1 7226 9.402 5.823 2.133 1.6016 -0.9646 0.7041 16884TIP3 H2 7227 9.489 5.883 2.025 1.0122 -0.0721 0.7090 16885TIP3 OH2 7228 1.238 7.191 0.031 -0.5407 0.0951 -0.0876 16885TIP3 H1 7229 1.237 7.272 -0.021 2.3388 -0.9004 -1.9491 16885TIP3 H2 7230 1.300 7.209 0.101 0.3522 -0.5213 -0.6889 16886TIP3 OH2 7231 0.211 11.380 0.293 0.2369 0.1498 0.3164 16886TIP3 H1 7232 0.267 11.349 0.222 -1.0948 1.5006 -1.4182 16886TIP3 H2 7233 0.215 11.310 0.358 0.3474 -1.8876 -1.7325 16887TIP3 OH2 7234 5.615 1.402 1.278 -0.5248 -0.2839 0.0629 16887TIP3 H1 7235 5.610 1.490 1.315 0.8215 -0.0346 -0.2929 16887TIP3 H2 7236 5.681 1.357 1.330 0.0626 -0.5102 -0.8472 16888TIP3 OH2 7237 10.027 7.430 8.885 -0.6038 0.6550 0.4625 16888TIP3 H1 7238 10.104 7.463 8.840 0.3618 -0.7100 1.0295 16888TIP3 H2 7239 10.059 7.354 8.935 -2.4762 -0.5032 0.0190 16889TIP3 OH2 7240 9.833 3.829 3.873 -0.4397 0.6335 0.1688 16889TIP3 H1 7241 9.844 3.869 3.786 -1.7681 2.1716 0.6437 16889TIP3 H2 7242 9.754 3.776 3.865 0.8126 -1.2457 -0.2003 16890TIP3 OH2 7243 2.077 7.817 10.887 0.6170 -0.2359 -0.2111 16890TIP3 H1 7244 2.013 7.748 10.901 -0.5052 0.6478 -0.8000 16890TIP3 H2 7245 2.082 7.863 10.971 0.1560 -0.0434 -0.2890 16891TIP3 OH2 7246 1.860 5.106 8.789 0.0101 0.0124 0.3341 16891TIP3 H1 7247 1.877 5.108 8.884 2.3604 -0.1881 -0.0212 16891TIP3 H2 7248 1.897 5.188 8.757 0.2044 -0.4081 -0.5377 16892TIP3 OH2 7249 11.715 1.214 10.338 0.0663 -0.0837 0.0035 16892TIP3 H1 7250 11.734 1.128 10.376 0.2133 0.3879 1.0428 16892TIP3 H2 7251 11.767 1.275 10.390 0.0520 0.6325 -0.7944 16893TIP3 OH2 7252 8.124 6.423 11.655 0.3749 0.5117 0.2009 16893TIP3 H1 7253 8.170 6.427 11.739 -0.0513 0.6962 0.4320 16893TIP3 H2 7254 8.074 6.505 11.652 -0.3555 0.0728 0.2024 16894TIP3 OH2 7255 0.718 1.268 3.422 0.0411 -0.7124 0.3175 16894TIP3 H1 7256 0.719 1.243 3.515 -0.8859 0.3180 0.6311 16894TIP3 H2 7257 0.716 1.185 3.375 0.3041 -1.2522 1.2210 16895TIP3 OH2 7258 8.486 9.111 9.799 0.6105 -0.0389 0.4316 16895TIP3 H1 7259 8.521 9.200 9.797 -1.9107 1.0453 -0.1048 16895TIP3 H2 7260 8.451 9.097 9.711 -0.6891 -0.7989 1.0323 16896TIP3 OH2 7261 2.974 11.838 8.356 -0.1169 0.0965 -0.4043 16896TIP3 H1 7262 2.976 11.764 8.295 0.2607 -0.9614 0.8483 16896TIP3 H2 7263 3.054 11.829 8.408 -0.9374 0.3472 0.9524 16897TIP3 OH2 7264 4.041 11.282 10.953 -0.2778 0.3277 0.3681 16897TIP3 H1 7265 4.061 11.304 11.044 -1.3507 -0.0504 0.7179 16897TIP3 H2 7266 3.945 11.283 10.949 -0.2321 0.8149 -0.8842 16898TIP3 OH2 7267 1.557 2.315 0.077 0.7609 -0.4726 -0.5946 16898TIP3 H1 7268 1.548 2.389 0.017 0.8005 0.6629 0.7538 16898TIP3 H2 7269 1.649 2.315 0.103 0.0738 1.5270 2.4134 16899TIP3 OH2 7270 3.759 0.150 12.157 0.0414 0.2957 0.2800 16899TIP3 H1 7271 3.823 0.112 12.097 0.5687 0.8546 0.4740 16899TIP3 H2 7272 3.680 0.160 12.105 0.7733 1.6981 -0.6372 16900TIP3 OH2 7273 6.261 4.838 1.531 -0.3556 0.8558 0.1569 16900TIP3 H1 7274 6.255 4.755 1.483 -1.3281 0.5025 0.8678 16900TIP3 H2 7275 6.305 4.897 1.470 0.5073 -0.2172 -0.3068 16901TIP3 OH2 7276 5.982 2.241 3.863 0.4561 -0.0930 -0.0968 16901TIP3 H1 7277 6.015 2.328 3.887 1.1642 0.0038 -1.3451 16901TIP3 H2 7278 6.053 2.181 3.888 0.9276 -0.0589 -1.3229 16902TIP3 OH2 7279 2.962 2.987 12.553 0.1227 0.2028 0.6227 16902TIP3 H1 7280 3.041 2.970 12.502 -0.1284 -0.8220 0.5520 16902TIP3 H2 7281 2.926 3.068 12.516 -0.1678 -0.6172 -0.9649 16903TIP3 OH2 7282 2.097 4.588 10.877 0.8467 0.1874 1.1345 16903TIP3 H1 7283 2.188 4.566 10.859 0.3421 -0.7276 -0.5146 16903TIP3 H2 7284 2.067 4.519 10.936 1.2565 0.6253 1.8793 16904TIP3 OH2 7285 10.497 10.427 11.254 0.9145 0.2602 0.0864 16904TIP3 H1 7286 10.470 10.435 11.345 -1.9323 -0.9097 -0.5303 16904TIP3 H2 7287 10.503 10.518 11.223 0.7122 0.6512 1.1441 16905TIP3 OH2 7288 8.054 11.494 1.050 -0.7866 0.0506 -0.3162 16905TIP3 H1 7289 8.003 11.559 1.098 -1.3740 -1.1379 0.6887 16905TIP3 H2 7290 8.001 11.415 1.050 -0.2462 -0.3615 -1.8498 16906TIP3 OH2 7291 2.389 5.308 9.922 -0.7885 -0.2786 0.0148 16906TIP3 H1 7292 2.470 5.261 9.945 -0.5926 0.0836 0.0746 16906TIP3 H2 7293 2.415 5.366 9.850 -0.9826 -0.1149 0.0777 16907TIP3 OH2 7294 9.293 6.923 11.765 0.3679 0.0579 -0.1854 16907TIP3 H1 7295 9.213 6.973 11.777 0.0665 0.4441 -3.0917 16907TIP3 H2 7296 9.321 6.942 11.675 3.1457 -0.9029 0.3552 16908TIP3 OH2 7297 10.266 5.186 12.406 -0.3916 -0.3470 0.0284 16908TIP3 H1 7298 10.207 5.113 12.385 -1.0421 0.5095 -1.2463 16908TIP3 H2 7299 10.351 5.144 12.419 -0.9451 -1.4364 0.3065 16909TIP3 OH2 7300 7.225 11.087 10.991 0.7937 0.3609 -0.1962 16909TIP3 H1 7301 7.207 11.134 11.073 -1.2907 1.3303 -1.1211 16909TIP3 H2 7302 7.220 10.995 11.015 -0.3742 0.6243 0.6825 16910TIP3 OH2 7303 11.642 6.953 2.182 -0.3108 0.6310 0.1026 16910TIP3 H1 7304 11.599 7.037 2.168 -2.3750 -0.3975 -0.0966 16910TIP3 H2 7305 11.583 6.889 2.144 1.5086 -0.8880 -0.3224 16911TIP3 OH2 7306 1.276 6.272 3.185 -0.8908 0.7508 0.3065 16911TIP3 H1 7307 1.183 6.284 3.162 -0.8912 -0.9898 -0.7307 16911TIP3 H2 7308 1.278 6.191 3.235 0.0780 0.8395 0.4205 16912TIP3 OH2 7309 10.268 5.827 2.782 0.3839 -0.1132 0.1380 16912TIP3 H1 7310 10.199 5.785 2.834 1.6460 1.0494 2.9305 16912TIP3 H2 7311 10.222 5.858 2.703 -2.1857 0.0771 1.5858 16913TIP3 OH2 7312 10.845 2.673 1.561 0.4549 0.2789 -0.2259 16913TIP3 H1 7313 10.837 2.721 1.478 1.0922 0.7276 -0.0346 16913TIP3 H2 7314 10.822 2.582 1.538 0.5117 0.4192 -0.8714 16914TIP3 OH2 7315 3.849 2.216 4.096 0.7455 0.0086 0.4762 16914TIP3 H1 7316 3.872 2.247 4.008 2.5144 -0.9510 0.5416 16914TIP3 H2 7317 3.827 2.124 4.084 0.8133 -0.0787 1.0025 16915TIP3 OH2 7318 7.189 3.426 1.289 -0.2400 0.0277 0.3926 16915TIP3 H1 7319 7.133 3.503 1.292 -0.3081 -0.0422 1.2154 16915TIP3 H2 7320 7.268 3.455 1.242 -1.2099 -0.0552 -1.3704 16916TIP3 OH2 7321 9.450 3.539 9.131 0.2184 0.3831 0.5843 16916TIP3 H1 7322 9.437 3.533 9.226 0.1828 2.4499 0.7608 16916TIP3 H2 7323 9.546 3.542 9.120 0.2086 1.3722 0.6822 16917TIP3 OH2 7324 10.271 1.147 1.551 -0.1088 -0.0002 -0.2917 16917TIP3 H1 7325 10.271 1.084 1.479 1.6592 -0.7387 0.3224 16917TIP3 H2 7326 10.192 1.199 1.536 0.9877 0.9335 -3.7046 16918TIP3 OH2 7327 9.261 9.848 1.753 0.0676 -0.0211 0.2798 16918TIP3 H1 7328 9.317 9.921 1.728 3.2169 -2.3254 -0.0220 16918TIP3 H2 7329 9.313 9.799 1.817 -1.4787 -2.4801 -0.2243 16919TIP3 OH2 7330 8.335 1.323 10.746 -0.2098 -0.4824 0.8766 16919TIP3 H1 7331 8.394 1.396 10.726 0.3286 -1.0888 0.2038 16919TIP3 H2 7332 8.286 1.309 10.665 0.4202 -1.5201 0.6516 16920TIP3 OH2 7333 4.368 7.146 0.692 -0.2400 0.3309 -0.4995 16920TIP3 H1 7334 4.459 7.152 0.662 -0.2683 1.3901 -0.4180 16920TIP3 H2 7335 4.369 7.185 0.779 -1.1220 2.2529 -1.2991 16921TIP3 OH2 7336 7.277 8.784 11.399 0.0552 -0.0449 -0.1104 16921TIP3 H1 7337 7.342 8.772 11.468 0.4691 2.9114 0.1670 16921TIP3 H2 7338 7.244 8.696 11.380 1.8015 -1.2385 2.0027 16922TIP3 OH2 7339 9.737 9.493 2.214 -0.0216 0.4904 0.3824 16922TIP3 H1 7340 9.751 9.556 2.284 -1.2483 -0.4835 1.5602 16922TIP3 H2 7341 9.811 9.433 2.221 0.7952 1.3725 -0.3220 16923TIP3 OH2 7342 7.489 0.130 4.156 0.2844 0.3206 -0.1703 16923TIP3 H1 7343 7.399 0.160 4.166 0.2609 0.2403 -0.1410 16923TIP3 H2 7344 7.482 0.046 4.110 0.2271 -0.5360 1.3352 16924TIP3 OH2 7345 0.962 11.465 0.169 0.0802 0.2795 0.3327 16924TIP3 H1 7346 0.930 11.376 0.181 -0.1863 0.6112 2.4127 16924TIP3 H2 7347 1.018 11.460 0.092 -1.0205 -1.3723 -0.4204 16925TIP3 OH2 7348 4.332 1.166 0.836 -0.1940 0.3363 0.6250 16925TIP3 H1 7349 4.390 1.173 0.912 1.0468 0.6019 -0.3145 16925TIP3 H2 7350 4.249 1.136 0.872 0.5651 -0.2041 2.0000 16926TIP3 OH2 7351 8.361 6.801 2.492 -0.4007 -0.3523 0.4719 16926TIP3 H1 7352 8.361 6.893 2.466 -0.5669 0.3431 2.7236 16926TIP3 H2 7353 8.284 6.764 2.448 0.9638 -0.0659 -2.3480 16927TIP3 OH2 7354 1.641 2.200 4.372 0.0598 0.0993 -0.3477 16927TIP3 H1 7355 1.551 2.216 4.401 -0.2315 -0.9370 -0.6603 16927TIP3 H2 7356 1.694 2.257 4.427 -0.8869 1.8071 -1.1108 16928TIP3 OH2 7357 9.511 10.332 11.531 0.1374 0.8860 0.0948 16928TIP3 H1 7358 9.532 10.272 11.459 -1.5927 -0.7145 0.8363 16928TIP3 H2 7359 9.581 10.318 11.595 -0.7723 -1.1960 0.7119 16929TIP3 OH2 7360 3.944 8.337 11.350 -0.2575 -0.3085 0.2938 16929TIP3 H1 7361 4.029 8.340 11.395 0.7783 0.7289 -1.5891 16929TIP3 H2 7362 3.929 8.244 11.334 0.4688 -0.5146 0.7533 16930TIP3 OH2 7363 9.369 11.746 0.680 0.5167 -0.0947 0.3234 16930TIP3 H1 7364 9.279 11.777 0.670 0.7804 1.0378 1.3078 16930TIP3 H2 7365 9.420 11.801 0.621 0.6682 -0.2559 0.3018 16931TIP3 OH2 7366 3.165 8.960 10.597 -0.4002 0.3296 0.9373 16931TIP3 H1 7367 3.105 8.885 10.602 -1.1273 0.9417 1.4622 16931TIP3 H2 7368 3.130 9.013 10.524 1.8861 -1.3438 -1.5690 16932TIP3 OH2 7369 7.679 4.740 -0.012 -0.6733 -0.3258 0.0009 16932TIP3 H1 7370 7.602 4.796 -0.004 0.2247 0.9668 -0.2375 16932TIP3 H2 7371 7.683 4.694 0.072 -0.3685 1.3707 0.9640 16933TIP3 OH2 7372 10.868 0.221 4.272 -0.0044 -0.6560 0.3095 16933TIP3 H1 7373 10.929 0.291 4.297 0.6145 -0.7737 -0.8371 16933TIP3 H2 7374 10.853 0.173 4.354 1.5397 -0.6996 0.6045 16934TIP3 OH2 7375 1.866 6.135 11.103 -0.2968 0.2882 -0.2114 16934TIP3 H1 7376 1.821 6.067 11.053 1.8280 -2.2554 1.1024 16934TIP3 H2 7377 1.942 6.158 11.050 -0.5557 1.0903 -0.2568 16935TIP3 OH2 7378 5.235 1.865 3.796 -0.2823 0.1938 -0.4661 16935TIP3 H1 7379 5.278 1.810 3.731 -0.6257 -0.1035 -0.4512 16935TIP3 H2 7380 5.220 1.948 3.752 0.7809 0.4813 -0.2976 16936TIP3 OH2 7381 7.200 4.176 2.429 1.0552 -0.5089 -0.1475 16936TIP3 H1 7382 7.255 4.113 2.382 0.0082 -2.2868 0.8733 16936TIP3 H2 7383 7.169 4.237 2.362 1.8444 -1.2791 -1.2428 16937TIP3 OH2 7384 1.322 4.254 8.169 0.5719 0.1211 -0.0594 16937TIP3 H1 7385 1.407 4.294 8.154 0.9096 -0.6707 -0.2653 16937TIP3 H2 7386 1.340 4.161 8.182 -0.3530 -0.2149 -1.0475 16938TIP3 OH2 7387 11.221 10.710 8.938 0.8855 -0.4615 -1.0223 16938TIP3 H1 7388 11.163 10.765 8.991 -0.0151 -1.6964 -0.6618 16938TIP3 H2 7389 11.165 10.637 8.910 2.2779 -1.7376 -0.6198 16939TIP3 OH2 7390 5.048 10.744 9.040 -0.1954 0.1006 -0.3840 16939TIP3 H1 7391 5.013 10.777 9.122 2.1645 1.5604 0.1294 16939TIP3 H2 7392 4.993 10.783 8.972 -3.7342 -3.0224 0.3886 16940TIP3 OH2 7393 8.288 10.977 8.443 0.0427 -0.0774 -0.6683 16940TIP3 H1 7394 8.246 10.948 8.524 1.3128 -0.1058 0.0044 16940TIP3 H2 7395 8.221 11.030 8.399 -0.5627 0.1952 0.5472 16941TIP3 OH2 7396 9.602 3.886 1.073 0.6277 0.4469 0.2577 16941TIP3 H1 7397 9.526 3.917 1.122 -1.0431 -0.6228 -1.5108 16941TIP3 H2 7398 9.622 3.800 1.110 1.7361 1.1568 1.4310 16942TIP3 OH2 7399 4.872 1.924 1.551 0.1945 0.2163 0.4372 16942TIP3 H1 7400 4.898 1.835 1.574 -0.6941 0.4427 2.5776 16942TIP3 H2 7401 4.782 1.932 1.582 0.4645 2.0489 0.8977 16943TIP3 OH2 7402 3.236 1.586 11.794 -0.7452 -0.1249 0.1234 16943TIP3 H1 7403 3.277 1.639 11.862 -0.2687 0.2085 -0.4136 16943TIP3 H2 7404 3.280 1.501 11.799 -1.0699 -0.2719 0.5647 16944TIP3 OH2 7405 8.028 4.828 9.872 -0.0247 0.3044 -0.4671 16944TIP3 H1 7406 7.991 4.913 9.894 -0.2779 0.3980 -1.2270 16944TIP3 H2 7407 8.090 4.809 9.943 0.4014 1.3493 -0.5516 16945TIP3 OH2 7408 9.972 0.405 3.029 0.8650 -0.5048 -0.1232 16945TIP3 H1 7409 9.882 0.425 3.052 1.2134 1.3973 -0.2854 16945TIP3 H2 7410 9.976 0.417 2.934 0.3329 -4.7090 -0.8783 16946TIP3 OH2 7411 5.057 3.256 11.289 -0.0498 -0.3494 0.2038 16946TIP3 H1 7412 5.015 3.206 11.219 1.2330 -1.3377 0.0915 16946TIP3 H2 7413 4.988 3.313 11.323 -0.9118 -0.4263 -1.3194 16947TIP3 OH2 7414 9.699 9.412 11.493 -0.5502 -0.5496 0.3541 16947TIP3 H1 7415 9.623 9.354 11.492 -0.9030 -0.0786 -0.0590 16947TIP3 H2 7416 9.716 9.427 11.586 -1.5021 0.0554 0.4329 16948TIP3 OH2 7417 6.862 2.708 12.601 0.5953 -0.4594 -0.1266 16948TIP3 H1 7418 6.866 2.613 12.611 2.4999 -0.3688 0.4049 16948TIP3 H2 7419 6.942 2.740 12.644 -0.4982 1.4615 0.6073 16949TIP3 OH2 7420 7.399 10.212 12.175 -0.0438 -0.2121 -0.2949 16949TIP3 H1 7421 7.445 10.131 12.193 -1.2103 -1.0352 -0.8850 16949TIP3 H2 7422 7.325 10.186 12.120 -0.2489 1.2936 -0.7904 16950TIP3 OH2 7423 1.665 9.817 0.139 0.6937 -0.0189 0.1777 16950TIP3 H1 7424 1.731 9.807 0.070 1.6800 -0.7099 1.1801 16950TIP3 H2 7425 1.668 9.910 0.161 0.8975 0.0690 -0.2052 16951TIP3 OH2 7426 5.266 0.306 4.532 0.2497 -0.7830 -0.5116 16951TIP3 H1 7427 5.230 0.237 4.476 2.4611 -2.5270 0.0243 16951TIP3 H2 7428 5.255 0.272 4.621 -0.3121 0.4523 -0.0902 16952TIP3 OH2 7429 5.340 6.695 12.030 -0.0869 -0.0774 -0.1144 16952TIP3 H1 7430 5.397 6.637 11.979 -1.7098 0.4206 -2.6717 16952TIP3 H2 7431 5.401 6.751 12.079 1.7297 0.5387 -2.8139 16953TIP3 OH2 7432 6.077 4.721 8.536 0.7766 0.3593 0.3399 16953TIP3 H1 7433 6.123 4.784 8.591 1.6921 -0.9054 1.0720 16953TIP3 H2 7434 6.046 4.772 8.461 0.1064 1.9929 1.6601 16954TIP3 OH2 7435 0.234 3.311 9.954 0.7261 0.1697 -0.3866 16954TIP3 H1 7436 0.189 3.325 10.037 -0.4208 1.3511 -1.1740 16954TIP3 H2 7437 0.167 3.325 9.887 1.5915 -0.8961 -1.5174 16955TIP3 OH2 7438 0.712 4.109 12.413 -0.5338 -0.2304 -0.2055 16955TIP3 H1 7439 0.649 4.171 12.376 -1.1601 -0.1839 0.9005 16955TIP3 H2 7440 0.760 4.075 12.337 -3.4920 -2.0658 -1.4341 16956TIP3 OH2 7441 10.371 3.679 3.922 0.1675 0.5095 0.8540 16956TIP3 H1 7442 10.292 3.665 3.870 1.2514 1.0885 -1.0218 16956TIP3 H2 7443 10.387 3.774 3.918 1.9748 0.2110 -0.4361 16957TIP3 OH2 7444 11.388 1.717 9.439 0.4702 -0.0899 -0.0705 16957TIP3 H1 7445 11.306 1.677 9.468 0.5473 -0.9953 -1.0521 16957TIP3 H2 7446 11.455 1.656 9.467 0.7094 0.0419 -0.3530 16958TIP3 OH2 7447 0.845 3.427 9.049 0.0404 0.2290 0.0911 16958TIP3 H1 7448 0.766 3.419 9.103 1.1453 -1.5904 1.5432 16958TIP3 H2 7449 0.821 3.388 8.966 -0.0797 -2.2023 1.1779 16959TIP3 OH2 7450 3.469 7.437 12.327 0.4680 -0.2914 -0.0390 16959TIP3 H1 7451 3.469 7.388 12.244 1.8165 -2.9672 1.3998 16959TIP3 H2 7452 3.407 7.508 12.312 1.1578 -0.2309 -3.5500 16960TIP3 OH2 7453 9.927 6.554 10.330 0.1110 0.1249 0.4456 16960TIP3 H1 7454 9.983 6.555 10.407 1.5885 -2.2660 -0.4609 16960TIP3 H2 7455 9.838 6.555 10.364 0.6716 1.8437 2.0248 16961TIP3 OH2 7456 7.551 3.107 1.895 -0.7442 -0.1784 -0.4831 16961TIP3 H1 7457 7.555 3.022 1.853 0.6186 -0.1764 -0.4039 16961TIP3 H2 7458 7.634 3.115 1.943 -1.4664 0.5741 0.7243 16962TIP3 OH2 7459 2.390 7.232 11.990 0.1232 -0.3060 0.7042 16962TIP3 H1 7460 2.326 7.270 12.050 -1.6676 0.4409 -1.5211 16962TIP3 H2 7461 2.460 7.297 11.985 -0.2802 0.1710 1.0694 16963TIP3 OH2 7462 6.061 8.466 8.558 0.3026 -0.2469 0.2974 16963TIP3 H1 7463 6.149 8.429 8.551 0.2922 -0.3659 0.7733 16963TIP3 H2 7464 6.008 8.409 8.502 -0.0611 -2.1102 2.3917 16964TIP3 OH2 7465 10.123 11.071 0.692 0.1984 -0.3131 -0.0200 16964TIP3 H1 7466 10.176 11.014 0.637 0.8026 -0.5665 0.8077 16964TIP3 H2 7467 10.122 11.028 0.778 -0.0977 0.4452 0.3692 16965TIP3 OH2 7468 8.872 8.971 2.691 0.2520 0.3028 -0.2600 16965TIP3 H1 7469 8.836 9.022 2.618 -1.3061 0.6340 0.7012 16965TIP3 H2 7470 8.868 8.880 2.660 1.4915 0.5822 -1.3390 16966TIP3 OH2 7471 7.895 2.021 2.626 -0.0250 -0.1443 -0.3268 16966TIP3 H1 7472 7.824 2.023 2.689 -0.4274 -0.9972 -0.7406 16966TIP3 H2 7473 7.946 2.100 2.645 0.6593 -1.0603 1.9651 16967TIP3 OH2 7474 3.465 6.110 2.654 -0.2019 0.2060 0.2729 16967TIP3 H1 7475 3.532 6.179 2.651 0.1548 -0.1602 -0.4787 16967TIP3 H2 7476 3.383 6.155 2.635 -0.1907 0.6691 1.2562 16968TIP3 OH2 7477 7.382 6.604 10.313 0.5713 -0.0973 -0.1914 16968TIP3 H1 7478 7.430 6.558 10.381 0.1985 -0.4945 -0.1905 16968TIP3 H2 7479 7.290 6.580 10.328 0.1230 2.1550 0.9891 16969TIP3 OH2 7480 7.045 4.667 2.656 -0.2297 -0.3921 -0.2955 16969TIP3 H1 7481 7.074 4.583 2.692 1.4647 0.0937 -0.4481 16969TIP3 H2 7482 7.126 4.712 2.632 -1.0274 1.7791 0.8396 16970TIP3 OH2 7483 3.487 0.243 3.071 -0.2653 0.2075 0.6640 16970TIP3 H1 7484 3.422 0.311 3.088 -1.9849 -1.5884 1.7761 16970TIP3 H2 7485 3.492 0.238 2.976 -0.8321 1.2215 0.5654 16971TIP3 OH2 7486 9.473 10.679 9.561 -0.4460 -0.0596 0.1720 16971TIP3 H1 7487 9.460 10.660 9.654 0.0540 -0.7843 0.0994 16971TIP3 H2 7488 9.520 10.603 9.527 0.1370 0.5825 -0.4905 16972TIP3 OH2 7489 8.367 4.760 11.850 0.0905 0.4654 0.4961 16972TIP3 H1 7490 8.298 4.709 11.808 -1.6668 0.6879 2.9103 16972TIP3 H2 7491 8.374 4.839 11.796 0.4474 -0.7538 -1.3284 16973TIP3 OH2 7492 10.469 8.451 1.744 0.5894 0.5167 0.3350 16973TIP3 H1 7493 10.490 8.516 1.677 2.0326 0.5272 0.7586 16973TIP3 H2 7494 10.463 8.501 1.825 -1.1365 0.5011 0.2546 16974TIP3 OH2 7495 4.504 4.253 11.277 0.0284 0.3313 0.3007 16974TIP3 H1 7496 4.456 4.292 11.204 1.0908 1.2402 0.0697 16974TIP3 H2 7497 4.438 4.203 11.325 -1.0551 1.2017 -0.2497 16975TIP3 OH2 7498 11.005 4.279 10.923 -0.0334 -0.0158 0.2364 16975TIP3 H1 7499 10.948 4.355 10.934 2.4160 2.6727 -3.3468 16975TIP3 H2 7500 11.048 4.269 11.009 0.5510 3.6665 0.5563 16976TIP3 OH2 7501 10.739 2.426 9.367 -0.2602 0.4458 -0.1802 16976TIP3 H1 7502 10.821 2.431 9.417 -0.2123 -1.6838 0.0621 16976TIP3 H2 7503 10.766 2.432 9.276 -0.0336 1.3515 -0.0697 16977TIP3 OH2 7504 6.842 3.979 9.631 -0.3334 0.4921 -0.6794 16977TIP3 H1 7505 6.773 3.916 9.615 -0.6787 1.0409 -1.4265 16977TIP3 H2 7506 6.821 4.053 9.574 -1.9812 2.8719 2.6860 16978TIP3 OH2 7507 5.214 7.605 2.646 -0.1213 -0.1304 -0.3965 16978TIP3 H1 7508 5.136 7.549 2.641 -0.2184 -0.1457 0.9579 16978TIP3 H2 7509 5.243 7.597 2.737 0.9616 0.5607 -0.6708 16979TIP3 OH2 7510 2.650 3.289 9.777 0.4816 0.5831 0.2934 16979TIP3 H1 7511 2.659 3.253 9.865 -0.1766 -0.1237 0.0843 16979TIP3 H2 7512 2.579 3.352 9.783 1.4763 1.7230 0.6048 16980TIP3 OH2 7513 3.207 10.605 10.143 -0.1788 -0.0402 -0.1103 16980TIP3 H1 7514 3.253 10.565 10.217 0.2327 0.4372 -0.0969 16980TIP3 H2 7515 3.173 10.687 10.179 2.0888 1.3964 -1.0352 16981TIP3 OH2 7516 6.765 1.688 10.537 -0.1603 0.0833 0.0948 16981TIP3 H1 7517 6.747 1.596 10.557 -1.5142 0.4016 0.4453 16981TIP3 H2 7518 6.844 1.686 10.483 0.2417 -1.2274 0.7018 16982TIP3 OH2 7519 7.232 6.900 10.758 0.7762 -0.4371 0.3714 16982TIP3 H1 7520 7.277 6.937 10.834 0.2686 0.7115 0.1342 16982TIP3 H2 7521 7.157 6.853 10.794 0.7504 -0.2198 0.6029 16983TIP3 OH2 7522 8.557 10.485 2.833 -0.6187 0.6822 0.9261 16983TIP3 H1 7523 8.530 10.440 2.913 0.9646 1.2099 1.8080 16983TIP3 H2 7524 8.652 10.477 2.832 -0.6625 -1.3751 -2.1736 16984TIP3 OH2 7525 7.739 4.615 11.294 -0.9067 0.3544 0.2044 16984TIP3 H1 7526 7.822 4.662 11.289 -0.7433 0.1238 0.6474 16984TIP3 H2 7527 7.729 4.594 11.387 -1.0276 -0.3952 0.0270 16985TIP3 OH2 7528 9.675 0.255 3.490 0.3432 0.1951 0.0118 16985TIP3 H1 7529 9.595 0.211 3.520 -0.1971 0.7855 -0.5269 16985TIP3 H2 7530 9.688 0.326 3.553 -0.2270 0.8182 -0.5564 16986TIP3 OH2 7531 3.419 2.554 0.948 0.2788 0.2475 -0.3906 16986TIP3 H1 7532 3.459 2.473 0.979 -1.4392 -0.8719 -0.9797 16986TIP3 H2 7533 3.374 2.529 0.867 1.4177 2.2469 -1.7378 16987TIP3 OH2 7534 2.157 3.157 10.806 0.5471 0.1803 0.3366 16987TIP3 H1 7535 2.149 3.088 10.872 0.7227 -0.2063 -0.0466 16987TIP3 H2 7536 2.125 3.236 10.851 0.4504 -0.1228 0.8109 16988TIP3 OH2 7537 5.987 7.059 1.636 -0.0897 0.3653 -0.7491 16988TIP3 H1 7538 6.064 7.006 1.616 -0.2836 -0.7470 1.2117 16988TIP3 H2 7539 5.992 7.074 1.730 -2.0565 0.6123 -0.6429 16989TIP3 OH2 7540 11.384 2.013 12.639 -0.5416 0.2176 -0.0299 16989TIP3 H1 7541 11.442 1.973 12.574 -1.6237 -2.0905 0.3431 16989TIP3 H2 7542 11.326 2.069 12.588 0.6395 0.9363 -0.6433 16990TIP3 OH2 7543 11.885 3.110 3.780 0.0810 -0.0568 -0.5261 16990TIP3 H1 7544 11.937 3.144 3.853 0.2602 0.0886 -0.7204 16990TIP3 H2 7545 11.851 3.026 3.812 -1.2690 0.7918 0.3482 16991TIP3 OH2 7546 8.854 4.378 4.291 0.1992 0.7958 -0.3745 16991TIP3 H1 7547 8.823 4.445 4.352 -1.0071 -1.2922 1.4481 16991TIP3 H2 7548 8.774 4.340 4.255 0.7030 -1.2915 0.5403 16992TIP3 OH2 7549 8.723 1.380 12.521 -0.3165 0.6623 -0.1335 16992TIP3 H1 7550 8.756 1.465 12.549 1.1977 -0.1366 0.6697 16992TIP3 H2 7551 8.747 1.374 12.428 -1.9694 1.7794 -0.6640 16993TIP3 OH2 7552 10.209 8.917 4.903 -0.2233 0.3604 -0.2633 16993TIP3 H1 7553 10.208 8.999 4.953 0.6281 0.0861 0.2240 16993TIP3 H2 7554 10.146 8.861 4.948 -0.8924 0.7821 -0.6648 16994TIP3 OH2 7555 0.397 7.883 2.403 0.5597 0.0853 0.5454 16994TIP3 H1 7556 0.406 7.920 2.315 0.3488 -1.2832 -0.0697 16994TIP3 H2 7557 0.453 7.806 2.402 1.0275 0.3971 1.8216 16995TIP3 OH2 7558 5.555 5.276 9.314 0.5276 -0.4951 0.6542 16995TIP3 H1 7559 5.641 5.315 9.300 -0.5480 1.1381 -2.3529 16995TIP3 H2 7560 5.549 5.208 9.246 -0.5679 -0.5305 0.7721 16996TIP3 OH2 7561 3.499 0.119 10.994 -0.0817 -0.9550 -0.0650 16996TIP3 H1 7562 3.584 0.164 11.000 0.1437 -1.3326 -0.3967 16996TIP3 H2 7563 3.454 0.143 11.075 0.1289 -0.3216 -0.1242 16997TIP3 OH2 7564 0.933 5.118 12.386 -0.7380 -0.1059 0.2550 16997TIP3 H1 7565 1.018 5.106 12.428 0.7419 1.8760 -1.9272 16997TIP3 H2 7566 0.915 5.036 12.341 1.7306 0.4762 -2.0054 16998TIP3 OH2 7567 5.550 2.495 8.984 -0.2609 0.1324 -0.0584 16998TIP3 H1 7568 5.633 2.530 9.016 0.4265 0.5283 -2.1816 16998TIP3 H2 7569 5.519 2.439 9.056 1.2687 0.8355 1.2114 16999TIP3 OH2 7570 8.743 9.073 9.566 0.2049 -0.3629 -0.0602 16999TIP3 H1 7571 8.765 9.053 9.657 1.1390 -0.9734 -0.4090 16999TIP3 H2 7572 8.648 9.083 9.566 0.2961 0.7757 1.1855 17000TIP3 OH2 7573 11.841 7.056 0.478 -0.2708 -0.5570 -0.1763 17000TIP3 H1 7574 11.777 7.103 0.424 1.0153 1.8656 0.2366 17000TIP3 H2 7575 11.809 6.966 0.481 -2.5028 0.0985 -1.6835 17001TIP3 OH2 7576 2.026 7.052 3.470 -0.1477 -0.1750 -0.1711 17001TIP3 H1 7577 2.108 7.031 3.426 -0.6800 -0.4834 -1.0325 17001TIP3 H2 7578 2.050 7.119 3.534 0.6257 0.3684 -0.9989 17002TIP3 OH2 7579 8.784 1.361 9.815 -0.6799 0.0664 0.1660 17002TIP3 H1 7580 8.850 1.304 9.855 0.3122 1.6488 0.8686 17002TIP3 H2 7581 8.775 1.328 9.726 0.0555 -1.0278 0.4711 17003TIP3 OH2 7582 0.816 2.424 4.366 0.1934 -0.1265 -0.2947 17003TIP3 H1 7583 0.727 2.451 4.387 -0.7837 -1.9628 -1.7361 17003TIP3 H2 7584 0.849 2.492 4.307 0.2956 1.2619 1.2869 17004TIP3 OH2 7585 4.879 4.429 12.801 0.0755 -0.4658 0.2965 17004TIP3 H1 7586 4.843 4.341 12.788 -0.0779 -0.5027 0.9160 17004TIP3 H2 7587 4.832 4.483 12.738 -2.1260 -0.2447 1.9897 17005TIP3 OH2 7588 1.169 11.425 10.798 0.3341 -0.2929 -0.2674 17005TIP3 H1 7589 1.223 11.483 10.745 -0.2534 1.2751 0.7868 17005TIP3 H2 7590 1.216 11.416 10.880 0.0203 -0.6370 -0.1221 17006TIP3 OH2 7591 6.673 5.985 9.340 -0.0121 -0.0065 -0.5455 17006TIP3 H1 7592 6.719 6.055 9.294 -1.0145 2.4422 1.9257 17006TIP3 H2 7593 6.589 5.979 9.294 0.7954 -1.0360 -1.9757 17007TIP3 OH2 7594 1.241 1.411 10.664 -0.0316 -0.0237 -0.0447 17007TIP3 H1 7595 1.253 1.376 10.576 -1.7390 2.0250 -1.1914 17007TIP3 H2 7596 1.237 1.334 10.721 0.4606 -1.4189 -1.8302 17008TIP3 OH2 7597 10.901 9.177 12.778 -0.0649 0.0971 -0.1732 17008TIP3 H1 7598 10.848 9.103 12.750 0.2579 0.2956 -1.3687 17008TIP3 H2 7599 10.989 9.142 12.786 -0.4182 -0.4073 2.5265 17009TIP3 OH2 7600 1.246 6.457 8.855 -0.5161 0.1468 0.3302 17009TIP3 H1 7601 1.204 6.476 8.771 -0.3653 -0.7097 0.0462 17009TIP3 H2 7602 1.180 6.479 8.921 -0.6609 0.7556 -0.0115 17010TIP3 OH2 7603 3.100 2.331 12.144 -0.9996 -0.3668 0.0259 17010TIP3 H1 7604 3.051 2.304 12.222 -0.5953 -3.1077 -0.5598 17010TIP3 H2 7605 3.190 2.307 12.164 -0.6392 0.3756 -0.6854 17011TIP3 OH2 7606 5.429 4.415 0.168 -0.1868 0.3874 -0.1995 17011TIP3 H1 7607 5.471 4.330 0.184 -0.5089 0.1934 -0.3908 17011TIP3 H2 7608 5.450 4.466 0.246 -3.1793 -1.1003 1.7845 17012TIP3 OH2 7609 1.061 4.174 8.596 -0.1559 -0.0934 -0.3065 17012TIP3 H1 7610 1.121 4.120 8.647 1.2091 1.1705 -0.5172 17012TIP3 H2 7611 1.099 4.175 8.508 -0.3758 0.8670 -0.3983 17013TIP3 OH2 7612 7.919 0.718 10.908 0.2123 0.1695 0.5062 17013TIP3 H1 7613 7.910 0.812 10.927 -0.3991 -0.1904 2.2107 17013TIP3 H2 7614 8.007 0.709 10.872 2.0845 0.8956 4.3329 17014TIP3 OH2 7615 0.767 6.280 0.742 -0.0352 -0.0845 0.0071 17014TIP3 H1 7616 0.803 6.291 0.830 0.7326 -0.5274 -0.2448 17014TIP3 H2 7617 0.783 6.189 0.720 -1.3221 -0.2948 -0.1267 17015TIP3 OH2 7618 5.055 7.302 10.675 0.1278 0.3249 -0.7929 17015TIP3 H1 7619 5.102 7.384 10.663 -0.0014 0.7022 1.0620 17015TIP3 H2 7620 5.106 7.254 10.740 -0.8674 -0.1978 -0.3770 17016TIP3 OH2 7621 6.908 11.298 12.746 0.6006 0.0509 0.1714 17016TIP3 H1 7622 6.938 11.215 12.708 -0.2793 -0.0880 -0.2609 17016TIP3 H2 7623 6.906 11.358 12.671 -0.4816 -0.0346 0.1167 17017TIP3 OH2 7624 4.304 11.075 8.645 0.1896 0.2835 0.1360 17017TIP3 H1 7625 4.326 11.135 8.574 -1.0979 -0.3742 -0.8392 17017TIP3 H2 7626 4.249 11.127 8.704 -0.9099 0.0749 -0.6980 17018TIP3 OH2 7627 5.944 9.367 0.704 0.5324 0.3251 -0.0204 17018TIP3 H1 7628 5.987 9.447 0.735 2.8995 -0.1447 -1.7943 17018TIP3 H2 7629 5.855 9.396 0.681 1.2404 2.4219 -0.4027 17019TIP3 OH2 7630 5.899 2.937 1.746 -0.2327 0.0268 -0.1561 17019TIP3 H1 7631 5.828 3.000 1.761 -0.2209 -0.1661 0.7466 17019TIP3 H2 7632 5.930 2.914 1.834 1.0738 0.2381 -0.5483 17020TIP3 OH2 7633 7.996 0.905 12.296 -0.2264 -0.2836 -0.1039 17020TIP3 H1 7634 8.049 0.860 12.230 0.4152 0.6011 -0.2063 17020TIP3 H2 7635 7.926 0.843 12.317 -1.3886 -0.0207 -2.7803 17021TIP3 OH2 7636 0.611 3.352 9.191 0.1014 0.2527 -0.1146 17021TIP3 H1 7637 0.545 3.313 9.133 0.4924 -1.7476 0.6885 17021TIP3 H2 7638 0.575 3.341 9.279 1.3141 -0.5960 0.3138 17022TIP3 OH2 7639 1.197 3.093 3.445 -0.2943 0.3310 -0.2652 17022TIP3 H1 7640 1.272 3.060 3.494 0.4785 1.5096 -0.6154 17022TIP3 H2 7641 1.130 3.108 3.511 0.8645 2.2712 0.5559 17023TIP3 OH2 7642 10.368 11.148 9.495 -0.4625 0.5062 -0.1056 17023TIP3 H1 7643 10.428 11.159 9.422 -1.2495 -0.2034 -0.8860 17023TIP3 H2 7644 10.421 11.164 9.573 1.1114 -1.4883 -0.6851 17024TIP3 OH2 7645 1.039 7.505 10.642 0.1127 -0.2468 -0.0714 17024TIP3 H1 7646 0.996 7.565 10.703 0.2741 -1.1039 0.8917 17024TIP3 H2 7647 1.007 7.533 10.556 -1.6909 -0.3012 0.5468 17025TIP3 OH2 7648 3.916 8.431 12.146 0.3300 -0.1120 0.1186 17025TIP3 H1 7649 3.833 8.414 12.192 -0.4016 0.5908 -0.9020 17025TIP3 H2 7650 3.898 8.408 12.055 1.5389 -0.7993 0.0319 17026TIP3 OH2 7651 2.735 11.006 10.704 -0.3050 -0.1085 -0.6296 17026TIP3 H1 7652 2.795 11.055 10.649 0.3460 -0.4082 -0.1974 17026TIP3 H2 7653 2.765 10.915 10.698 -0.4316 -0.1930 -0.0503 17027TIP3 OH2 7654 10.208 5.272 11.428 0.0436 -0.0699 0.4364 17027TIP3 H1 7655 10.217 5.261 11.333 -1.1159 1.3071 0.1339 17027TIP3 H2 7656 10.118 5.302 11.441 -0.0278 -0.8626 2.0549 17028TIP3 OH2 7657 10.154 1.520 0.063 0.4287 0.0339 -0.6150 17028TIP3 H1 7658 10.205 1.596 0.037 0.3749 -0.4803 -2.3783 17028TIP3 H2 7659 10.215 1.446 0.057 0.2246 -0.2010 0.0925 17029TIP3 OH2 7660 11.370 8.316 2.216 -0.4310 -0.2335 -0.2681 17029TIP3 H1 7661 11.295 8.294 2.271 0.8031 -2.1845 0.7832 17029TIP3 H2 7662 11.431 8.243 2.230 0.8471 0.2979 -2.5863 17030TIP3 OH2 7663 9.265 9.615 8.188 -0.2076 -0.2353 -0.0955 17030TIP3 H1 7664 9.288 9.536 8.238 0.3897 -0.9962 -1.5200 17030TIP3 H2 7665 9.320 9.684 8.226 -0.8391 -0.4448 1.2615 17031TIP3 OH2 7666 8.862 6.879 9.212 -0.2185 0.7709 -0.1258 17031TIP3 H1 7667 8.767 6.867 9.219 -0.1158 0.7096 1.6123 17031TIP3 H2 7668 8.877 6.902 9.121 -1.8898 0.6307 -0.4632 17032TIP3 OH2 7669 9.465 9.811 4.395 -0.0581 -0.1149 -0.4058 17032TIP3 H1 7670 9.443 9.900 4.424 0.3642 -0.3168 0.5900 17032TIP3 H2 7671 9.486 9.765 4.476 2.9432 -0.2544 -1.1635 17033TIP3 OH2 7672 2.470 10.893 9.587 -0.0258 -0.5202 -0.5967 17033TIP3 H1 7673 2.400 10.839 9.624 -0.8456 1.0502 0.2263 17033TIP3 H2 7674 2.550 10.844 9.606 -0.7564 -1.5704 -0.1264 17034TIP3 OH2 7675 6.546 0.054 9.627 -0.3874 0.2446 0.2679 17034TIP3 H1 7676 6.523 0.045 9.719 -1.7880 -0.9559 -0.1686 17034TIP3 H2 7677 6.480 0.113 9.592 1.5687 2.7229 0.4878 17035TIP3 OH2 7678 2.213 11.443 11.962 -0.0222 0.0307 0.1587 17035TIP3 H1 7679 2.235 11.413 12.050 -0.1488 -0.4228 0.0337 17035TIP3 H2 7680 2.186 11.535 11.975 -1.2403 -0.3840 0.7752 17036TIP3 OH2 7681 11.592 4.239 10.426 -0.3907 0.2893 0.0449 17036TIP3 H1 7682 11.637 4.322 10.442 -0.3405 0.2638 0.0372 17036TIP3 H2 7683 11.659 4.181 10.390 -0.2466 0.0177 0.7333 17037TIP3 OH2 7684 0.535 10.613 1.755 0.2157 0.5075 -0.0656 17037TIP3 H1 7685 0.619 10.580 1.722 -0.2929 0.5573 -1.4642 17037TIP3 H2 7686 0.486 10.534 1.776 0.3621 0.4614 0.1046 17038TIP3 OH2 7687 10.672 9.688 0.941 0.3215 -0.0883 -1.0844 17038TIP3 H1 7688 10.753 9.687 0.993 0.0418 1.0153 -0.6077 17038TIP3 H2 7689 10.609 9.638 0.994 0.8152 -1.4272 -1.7092 17039TIP3 OH2 7690 7.419 6.145 3.140 -0.7113 1.0016 -0.0314 17039TIP3 H1 7691 7.489 6.196 3.100 0.7013 -1.2837 -0.6872 17039TIP3 H2 7692 7.436 6.153 3.234 1.1417 -0.3259 -0.1897 17040TIP3 OH2 7693 0.690 7.091 0.875 -0.1450 -0.1764 -0.4504 17040TIP3 H1 7694 0.634 7.142 0.933 -0.3571 -0.5523 -0.3244 17040TIP3 H2 7695 0.778 7.101 0.913 -0.5228 -1.8619 0.9828 17041TIP3 OH2 7696 6.592 4.058 2.471 -0.2754 0.6351 -0.1645 17041TIP3 H1 7697 6.528 3.996 2.506 0.8075 -0.7103 -0.4549 17041TIP3 H2 7698 6.674 4.008 2.468 0.5123 1.9141 -0.9742 17042TIP3 OH2 7699 11.129 1.131 1.660 -0.1472 0.4601 -0.2049 17042TIP3 H1 7700 11.087 1.181 1.589 1.6326 -0.7293 -2.2287 17042TIP3 H2 7701 11.220 1.160 1.658 0.3190 -0.9300 0.3714 17043TIP3 OH2 7702 10.382 1.746 1.801 0.2001 0.3597 -0.3917 17043TIP3 H1 7703 10.373 1.841 1.790 -1.5581 0.3231 0.4108 17043TIP3 H2 7704 10.323 1.709 1.736 1.3360 -0.2170 -1.1067 17044TIP3 OH2 7705 0.422 9.099 8.076 0.1116 -0.3324 -0.1740 17044TIP3 H1 7706 0.370 9.156 8.019 1.7356 0.8289 -0.5619 17044TIP3 H2 7707 0.367 9.021 8.089 -1.4527 0.5857 -1.0246 17045TIP3 OH2 7708 2.980 2.308 2.156 -0.3018 -0.7389 -0.7489 17045TIP3 H1 7709 2.971 2.281 2.247 0.7374 0.5554 -0.2493 17045TIP3 H2 7710 2.926 2.245 2.107 -0.8235 -1.4751 0.7362 17046TIP3 OH2 7711 8.170 6.913 2.038 0.0049 -0.4269 -0.6741 17046TIP3 H1 7712 8.190 7.004 2.055 -0.1057 -1.0319 3.6568 17046TIP3 H2 7713 8.254 6.873 2.016 0.6329 0.1911 0.5227 17047TIP3 OH2 7714 10.612 4.697 4.329 0.3336 -0.5133 -0.4438 17047TIP3 H1 7715 10.602 4.772 4.270 -0.2462 1.9160 2.5061 17047TIP3 H2 7716 10.551 4.632 4.294 0.6799 0.4029 -2.9925 17048TIP3 OH2 7717 3.991 7.127 11.782 0.1582 -0.0192 0.1906 17048TIP3 H1 7718 3.924 7.062 11.761 0.5670 -0.6401 0.7618 17048TIP3 H2 7719 3.957 7.209 11.746 0.3505 -0.8125 -1.9144 17049TIP3 OH2 7720 8.007 4.156 3.191 0.4306 -0.1360 0.2630 17049TIP3 H1 7721 8.046 4.116 3.114 -2.0826 -1.1132 -0.5720 17049TIP3 H2 7722 8.025 4.249 3.181 0.7162 -0.3217 -1.1622 17050TIP3 OH2 7723 6.014 1.765 1.652 -0.3009 -0.6363 -0.4008 17050TIP3 H1 7724 6.095 1.775 1.601 -0.1444 -1.8408 -0.4125 17050TIP3 H2 7725 5.965 1.845 1.634 1.0233 0.2894 -0.1287 17051TIP3 OH2 7726 10.510 4.951 1.441 -1.2276 0.9688 -0.2146 17051TIP3 H1 7727 10.585 4.899 1.469 -1.1338 0.8717 -0.6262 17051TIP3 H2 7728 10.482 4.998 1.519 -1.5407 0.0261 0.2423 17052TIP3 OH2 7729 5.700 11.708 3.500 0.2978 -0.5709 0.1772 17052TIP3 H1 7730 5.753 11.713 3.579 0.8750 -0.3495 -0.2167 17052TIP3 H2 7731 5.762 11.684 3.431 0.0560 0.4875 -0.4343 17053TIP3 OH2 7732 10.796 10.762 2.982 0.4671 0.3717 -0.1624 17053TIP3 H1 7733 10.800 10.799 3.071 0.5255 -0.1864 0.0714 17053TIP3 H2 7734 10.853 10.685 2.986 -0.9423 -0.7049 -0.1850 17054TIP3 OH2 7735 10.820 8.518 7.896 0.4169 0.4645 -0.4963 17054TIP3 H1 7736 10.878 8.445 7.875 1.5575 0.6088 1.8077 17054TIP3 H2 7737 10.737 8.477 7.921 0.5432 0.0608 -0.7397 17055TIP3 OH2 7738 6.708 10.815 9.110 -0.0115 0.3349 -0.3101 17055TIP3 H1 7739 6.757 10.870 9.170 2.6872 -1.8518 -0.3279 17055TIP3 H2 7740 6.721 10.854 9.024 1.1335 0.1977 -0.2104 17056TIP3 OH2 7741 9.716 11.399 11.586 -0.1699 -0.2886 0.1645 17056TIP3 H1 7742 9.760 11.452 11.519 0.0548 -1.0634 -0.3183 17056TIP3 H2 7743 9.629 11.437 11.594 -0.3947 -0.5348 -0.9953 17057TIP3 OH2 7744 4.066 3.351 3.126 -0.3340 -0.3289 0.2371 17057TIP3 H1 7745 4.027 3.284 3.071 -0.2020 0.4589 -0.8443 17057TIP3 H2 7746 4.159 3.350 3.103 -0.5614 1.2371 -0.9467 17058TIP3 OH2 7747 2.263 2.887 10.402 -0.2062 0.7833 0.4249 17058TIP3 H1 7748 2.238 2.966 10.450 0.0684 0.7406 0.6390 17058TIP3 H2 7749 2.271 2.819 10.469 -0.1110 0.6528 0.2829 17059TIP3 OH2 7750 8.569 6.760 2.324 0.1133 0.7092 -0.0807 17059TIP3 H1 7751 8.491 6.744 2.377 -0.7734 -0.0399 -1.5457 17059TIP3 H2 7752 8.594 6.849 2.345 -1.3799 1.1073 0.1530 17060TIP3 OH2 7753 6.961 6.612 12.798 0.5990 0.7745 0.0743 17060TIP3 H1 7754 7.056 6.622 12.792 0.4948 1.4126 -0.7637 17060TIP3 H2 7755 6.948 6.522 12.829 1.5335 1.6851 3.6493 17061TIP3 OH2 7756 3.333 2.902 2.365 -0.5649 0.7910 0.0294 17061TIP3 H1 7757 3.279 2.865 2.435 0.0102 -3.0703 -1.2996 17061TIP3 H2 7758 3.276 2.899 2.288 0.7724 -1.4050 -0.9631 17062TIP3 OH2 7759 7.850 0.871 9.242 -0.3295 -0.3041 0.5074 17062TIP3 H1 7760 7.916 0.801 9.251 -0.1107 -0.1558 0.0720 17062TIP3 H2 7761 7.895 0.950 9.271 -0.2488 -0.1693 0.0321 17063TIP3 OH2 7762 0.128 9.758 12.480 -0.5484 0.1199 -0.2938 17063TIP3 H1 7763 0.176 9.812 12.543 -0.3438 0.4786 -0.7502 17063TIP3 H2 7764 0.192 9.695 12.448 -0.2100 0.9393 -1.3007 17064TIP3 OH2 7765 10.117 11.540 9.085 0.0156 0.0909 0.5838 17064TIP3 H1 7766 10.128 11.461 9.138 -1.2192 -1.7757 -1.7757 17064TIP3 H2 7767 10.190 11.537 9.023 -0.5717 0.2874 -0.1206 17065TIP3 OH2 7768 3.505 4.931 8.887 -0.4631 -0.4465 0.1534 17065TIP3 H1 7769 3.548 4.902 8.806 -1.5910 -0.0914 -0.6035 17065TIP3 H2 7770 3.545 4.878 8.956 2.6549 1.2258 -0.1678 17066TIP3 OH2 7771 4.519 6.629 3.802 -0.2112 -0.4413 -0.3781 17066TIP3 H1 7772 4.432 6.595 3.785 0.2769 -1.6180 -0.6497 17066TIP3 H2 7773 4.527 6.629 3.898 -0.9910 1.0237 -0.2749 17067TIP3 OH2 7774 5.523 11.856 10.735 0.7862 -0.2565 -0.3065 17067TIP3 H1 7775 5.603 11.813 10.765 0.9310 0.5867 0.5777 17067TIP3 H2 7776 5.536 11.948 10.756 -0.0748 0.0228 -0.9330 17068TIP3 OH2 7777 10.021 7.441 1.540 -0.4720 0.2915 0.3845 17068TIP3 H1 7778 10.094 7.500 1.560 0.1240 -0.0614 -0.6888 17068TIP3 H2 7779 10.047 7.356 1.577 0.4186 -0.2423 -1.3801 17069TIP3 OH2 7780 2.621 8.577 8.828 0.0062 0.3989 0.3569 17069TIP3 H1 7781 2.526 8.576 8.835 -0.1394 -1.2862 -1.2460 17069TIP3 H2 7782 2.641 8.662 8.787 -0.9296 0.2008 -0.5558 17070TIP3 OH2 7783 11.787 5.333 9.527 0.1616 -0.1786 -0.6010 17070TIP3 H1 7784 11.743 5.286 9.456 2.3212 -0.3939 -1.8829 17070TIP3 H2 7785 11.760 5.287 9.607 -1.6543 -0.4549 -1.3207 17071TIP3 OH2 7786 11.473 5.037 12.818 0.2414 0.2485 -0.5510 17071TIP3 H1 7787 11.433 4.951 12.808 0.0903 0.2645 -0.1023 17071TIP3 H2 7788 11.420 5.081 12.885 1.4494 -0.0161 0.6139 17072TIP3 OH2 7789 0.721 11.133 1.601 0.0402 -0.0377 -0.1428 17072TIP3 H1 7790 0.792 11.193 1.622 -0.6062 0.5620 0.4093 17072TIP3 H2 7791 0.739 11.104 1.512 2.0974 -1.5320 0.6833 17073TIP3 OH2 7792 8.411 7.267 12.612 -0.2730 0.0670 -0.5677 17073TIP3 H1 7793 8.416 7.181 12.655 0.5408 0.4241 0.0798 17073TIP3 H2 7794 8.322 7.272 12.579 -0.4955 -0.8065 -0.1335 17074TIP3 OH2 7795 10.913 4.080 2.946 0.0640 -0.0874 0.2599 17074TIP3 H1 7796 10.841 4.050 2.891 -0.3479 1.5569 -0.1628 17074TIP3 H2 7797 10.937 4.004 2.999 -0.4775 -1.3025 -1.1738 17075TIP3 OH2 7798 8.753 10.904 1.887 -0.2832 0.0808 -0.6797 17075TIP3 H1 7799 8.776 10.837 1.951 -0.6037 0.2788 -0.3523 17075TIP3 H2 7800 8.822 10.970 1.894 -0.6871 0.4402 -0.0420 17076TIP3 OH2 7801 0.157 9.932 0.289 -0.1443 -0.6290 -0.0240 17076TIP3 H1 7802 0.197 10.005 0.336 0.9028 -0.7174 -0.7549 17076TIP3 H2 7803 0.074 9.917 0.335 -0.9265 1.7429 -0.5551 17077TIP3 OH2 7804 10.442 6.509 1.374 0.8688 -0.2985 0.4505 17077TIP3 H1 7805 10.473 6.451 1.443 0.5244 -0.3757 0.5439 17077TIP3 H2 7806 10.496 6.488 1.298 0.1625 -1.3604 0.2297 17078TIP3 OH2 7807 0.493 5.240 2.748 -0.4578 -0.8195 0.6166 17078TIP3 H1 7808 0.403 5.218 2.725 -1.1016 1.1195 1.0354 17078TIP3 H2 7809 0.520 5.302 2.681 0.8183 -1.8458 0.1418 17079TIP3 OH2 7810 8.620 4.311 9.653 -0.3708 0.0610 0.2845 17079TIP3 H1 7811 8.574 4.373 9.710 0.1546 1.3936 -0.6940 17079TIP3 H2 7812 8.611 4.349 9.566 0.6104 -0.8762 -0.2362 17080TIP3 OH2 7813 3.968 3.066 12.198 0.0307 -0.6300 0.8266 17080TIP3 H1 7814 3.991 3.139 12.256 -2.2485 0.9147 -0.0820 17080TIP3 H2 7815 4.053 3.027 12.174 1.4443 2.3212 0.5814 17081TIP3 OH2 7816 11.687 10.613 1.139 0.8867 0.0159 -0.7842 17081TIP3 H1 7817 11.726 10.697 1.166 -1.5380 0.3887 2.0525 17081TIP3 H2 7818 11.761 10.552 1.141 2.3262 1.6420 -0.8466 17082TIP3 OH2 7819 0.365 5.767 9.559 0.2200 0.3852 0.8986 17082TIP3 H1 7820 0.366 5.753 9.654 1.1442 0.3128 0.8842 17082TIP3 H2 7821 0.393 5.683 9.522 -1.0754 0.1036 0.5089 17083TIP3 OH2 7822 0.745 10.131 9.592 -0.0447 0.3820 0.0739 17083TIP3 H1 7823 0.715 10.129 9.501 0.8884 0.9788 -0.2660 17083TIP3 H2 7824 0.712 10.051 9.630 -1.0741 0.4696 -0.5942 17084TIP3 OH2 7825 4.009 2.079 0.392 0.6888 -0.3844 0.3594 17084TIP3 H1 7826 3.954 2.152 0.363 1.4149 0.6434 1.4718 17084TIP3 H2 7827 3.947 2.007 0.406 -0.2910 0.5473 0.9800 17085TIP3 OH2 7828 0.755 3.032 9.116 -0.1561 -0.2071 -0.3389 17085TIP3 H1 7829 0.734 2.953 9.166 -0.5925 -1.0033 -1.7249 17085TIP3 H2 7830 0.700 3.100 9.154 1.4507 -0.1013 2.0146 17086TIP3 OH2 7831 3.493 7.692 3.830 0.4148 -0.2563 0.3663 17086TIP3 H1 7832 3.505 7.646 3.747 0.7622 -1.2001 0.9291 17086TIP3 H2 7833 3.402 7.674 3.854 -1.0785 3.3442 -1.7559 17087TIP3 OH2 7834 3.076 0.588 3.165 0.3878 0.3780 0.0494 17087TIP3 H1 7835 3.098 0.645 3.091 2.2342 -0.4386 -0.0928 17087TIP3 H2 7836 2.982 0.572 3.156 0.8456 -1.3091 -3.3683 17088TIP3 OH2 7837 8.237 11.807 1.036 -0.4789 -0.3865 0.4268 17088TIP3 H1 7838 8.295 11.874 1.074 -1.2556 1.5400 -1.5581 17088TIP3 H2 7839 8.282 11.724 1.053 2.1675 0.8941 0.2410 17089TIP3 OH2 7840 1.889 2.424 8.380 -0.3479 -0.0530 0.0178 17089TIP3 H1 7841 1.957 2.406 8.315 0.5075 -0.9933 1.1272 17089TIP3 H2 7842 1.897 2.353 8.443 -1.5809 0.4858 0.8210 17090TIP3 OH2 7843 8.614 3.623 9.053 0.4384 0.3649 -0.3095 17090TIP3 H1 7844 8.624 3.680 8.977 -0.2270 1.2004 0.2088 17090TIP3 H2 7845 8.526 3.586 9.045 0.0747 1.0308 0.4092 17091TIP3 OH2 7846 0.890 1.741 11.558 -0.2775 -0.0283 0.2142 17091TIP3 H1 7847 0.860 1.686 11.631 -1.7575 0.4424 -0.0266 17091TIP3 H2 7848 0.969 1.784 11.593 -0.1908 -0.8200 1.0616 17092TIP3 OH2 7849 7.449 7.484 1.138 0.1990 0.4173 0.0394 17092TIP3 H1 7850 7.527 7.485 1.082 0.9685 0.8307 1.0791 17092TIP3 H2 7851 7.484 7.485 1.227 -0.9959 -0.2775 0.5381 17093TIP3 OH2 7852 4.503 1.278 11.209 -0.4269 -0.0572 -0.3483 17093TIP3 H1 7853 4.408 1.279 11.199 -0.3315 -0.5129 -1.5558 17093TIP3 H2 7854 4.528 1.188 11.189 0.2516 0.0392 0.0350 17094TIP3 OH2 7855 1.695 5.759 10.626 0.3051 0.2914 -0.5059 17094TIP3 H1 7856 1.789 5.774 10.642 1.0739 -2.5691 -1.7464 17094TIP3 H2 7857 1.692 5.714 10.542 -2.0648 -1.1780 0.2910 17095TIP3 OH2 7858 2.820 5.346 10.320 0.4306 0.1576 -0.0020 17095TIP3 H1 7859 2.775 5.339 10.405 1.4179 0.9811 0.6107 17095TIP3 H2 7860 2.784 5.274 10.268 1.9849 -2.3556 2.1480 17096TIP3 OH2 7861 5.147 11.806 10.959 -0.1731 -0.6017 0.0274 17096TIP3 H1 7862 5.119 11.740 11.023 -0.2342 1.1644 1.9407 17096TIP3 H2 7863 5.222 11.767 10.915 0.3755 -1.6221 1.7554 17097TIP3 OH2 7864 0.285 6.872 11.292 -0.1861 0.5700 -0.2430 17097TIP3 H1 7865 0.371 6.851 11.255 -0.1251 -1.4914 0.9132 17097TIP3 H2 7866 0.264 6.797 11.348 -1.3600 2.4118 1.9513 17098TIP3 OH2 7867 5.710 11.802 8.652 0.1268 -0.1809 0.4721 17098TIP3 H1 7868 5.791 11.795 8.600 -0.0640 -0.6100 0.2250 17098TIP3 H2 7869 5.688 11.712 8.673 -1.6521 -0.3121 -1.5892 17099TIP3 OH2 7870 3.337 11.407 3.630 -0.7789 0.1004 -0.1606 17099TIP3 H1 7871 3.296 11.452 3.556 -2.5011 -1.8483 -0.4651 17099TIP3 H2 7872 3.288 11.438 3.706 0.3639 1.3606 0.1122 17100TIP3 OH2 7873 9.103 2.815 12.411 0.1621 -0.0386 -0.1811 17100TIP3 H1 7874 9.053 2.836 12.332 0.8477 -0.3759 -0.7147 17100TIP3 H2 7875 9.169 2.751 12.383 -0.7933 -1.6488 1.0582 17101TIP3 OH2 7876 10.505 2.237 12.764 -0.0165 -0.1982 0.0521 17101TIP3 H1 7877 10.452 2.197 12.833 -1.1588 -0.5138 -0.9901 17101TIP3 H2 7878 10.595 2.221 12.792 -0.4217 -2.7894 0.1056 17102TIP3 OH2 7879 4.573 0.479 2.727 0.0722 0.1495 -0.0135 17102TIP3 H1 7880 4.505 0.531 2.685 -0.7188 -0.3260 0.6650 17102TIP3 H2 7881 4.649 0.489 2.670 -0.7802 0.0534 -1.2016 17103TIP3 OH2 7882 6.947 5.618 3.434 0.8790 0.4892 -0.4181 17103TIP3 H1 7883 6.975 5.707 3.454 -1.1259 0.9000 0.9532 17103TIP3 H2 7884 6.986 5.564 3.503 -0.0264 0.7593 0.3338 17104TIP3 OH2 7885 8.820 0.629 0.066 0.2788 0.2307 0.0724 17104TIP3 H1 7886 8.790 0.594 -0.019 -0.0718 -1.6329 0.9043 17104TIP3 H2 7887 8.758 0.699 0.086 0.4435 0.7970 -1.2505 17105TIP3 OH2 7888 6.967 8.769 11.462 0.4792 -0.3085 0.8347 17105TIP3 H1 7889 6.934 8.680 11.450 -1.7750 0.6521 -0.6646 17105TIP3 H2 7890 7.025 8.784 11.388 -0.9393 0.1911 -0.2202 17106TIP3 OH2 7891 7.945 7.759 3.185 -0.5328 -0.7456 0.0053 17106TIP3 H1 7892 8.019 7.732 3.239 -0.6274 -0.5108 0.2529 17106TIP3 H2 7893 7.983 7.784 3.101 -0.1177 1.1388 0.7106 17107TIP3 OH2 7894 3.928 7.578 1.728 -0.4017 -0.2431 0.1687 17107TIP3 H1 7895 3.850 7.540 1.688 -0.1902 -0.7571 0.2373 17107TIP3 H2 7896 3.979 7.503 1.758 0.4081 0.0516 -0.4227 17108TIP3 OH2 7897 6.849 11.669 3.816 -0.5824 0.1440 0.1916 17108TIP3 H1 7898 6.762 11.704 3.834 -1.3932 -2.6424 2.1816 17108TIP3 H2 7899 6.877 11.628 3.898 2.5710 0.7593 -0.4318 17109TIP3 OH2 7900 3.656 6.786 0.441 -0.5165 -0.2920 -0.0896 17109TIP3 H1 7901 3.629 6.698 0.469 -1.9562 0.8532 2.5214 17109TIP3 H2 7902 3.718 6.814 0.507 -1.0199 1.0930 -0.1747 17110TIP3 OH2 7903 8.681 8.327 2.107 -0.0472 0.8303 -0.1502 17110TIP3 H1 7904 8.719 8.256 2.160 0.9409 0.6539 -1.0633 17110TIP3 H2 7905 8.587 8.320 2.123 0.0570 -0.4751 0.0538 17111TIP3 OH2 7906 1.214 7.658 4.483 0.2432 -0.3817 0.4110 17111TIP3 H1 7907 1.260 7.718 4.543 -0.5124 1.6328 -0.9196 17111TIP3 H2 7908 1.122 7.682 4.491 0.1168 -0.0823 -1.4818 17112TIP3 OH2 7909 1.668 6.388 11.324 0.1332 -0.6112 -0.1479 17112TIP3 H1 7910 1.653 6.426 11.237 3.0485 0.1390 -0.4520 17112TIP3 H2 7911 1.653 6.294 11.312 -1.2762 -0.3082 -0.9559 17113TIP3 OH2 7912 -0.002 2.041 1.209 0.2595 -0.0939 0.1152 17113TIP3 H1 7913 0.071 2.027 1.269 -0.1346 -1.2749 0.3432 17113TIP3 H2 7914 -0.011 1.958 1.162 0.9489 0.9729 -2.0464 17114TIP3 OH2 7915 11.103 7.236 0.040 -0.1999 0.1818 0.3472 17114TIP3 H1 7916 11.121 7.272 0.127 1.9050 -0.0522 0.0749 17114TIP3 H2 7917 11.013 7.261 0.021 -0.5079 0.7375 2.3460 17115TIP3 OH2 7918 2.884 9.918 3.237 -0.1706 0.4773 0.1304 17115TIP3 H1 7919 2.917 9.998 3.196 0.3337 -0.2518 -0.9503 17115TIP3 H2 7920 2.925 9.847 3.187 -3.0437 -0.5026 -1.1052 17116TIP3 OH2 7921 8.767 8.367 1.500 -0.1164 -0.0141 0.3665 17116TIP3 H1 7922 8.719 8.363 1.583 0.2626 0.4115 0.6104 17116TIP3 H2 7923 8.807 8.454 1.499 0.6801 -0.3712 0.1791 17117TIP3 OH2 7924 4.122 10.931 9.248 -0.4429 0.0127 0.0946 17117TIP3 H1 7925 4.113 10.847 9.204 -1.9442 1.2993 -2.2848 17117TIP3 H2 7926 4.198 10.920 9.305 -0.9013 -3.0774 0.2729 17118TIP3 OH2 7927 10.281 1.871 2.598 -0.3558 -0.1225 -0.4579 17118TIP3 H1 7928 10.268 1.829 2.683 -0.2427 3.4708 1.5501 17118TIP3 H2 7929 10.204 1.848 2.547 -1.3813 -0.8400 1.3366 17119TIP3 OH2 7930 10.919 5.910 2.299 0.1639 -0.1701 -0.6335 17119TIP3 H1 7931 10.874 5.862 2.368 0.3249 1.2080 0.4688 17119TIP3 H2 7932 11.007 5.925 2.333 0.6823 -0.6011 -1.7058 17120TIP3 OH2 7933 5.597 7.509 11.934 -0.5232 0.0351 -0.2982 17120TIP3 H1 7934 5.686 7.545 11.938 -0.2065 -0.7687 0.1872 17120TIP3 H2 7935 5.554 7.559 11.865 -0.8878 3.0542 1.8907 17121TIP3 OH2 7936 9.004 1.738 1.800 -0.2170 -0.6291 0.5359 17121TIP3 H1 7937 9.035 1.653 1.832 -1.2154 -0.2714 2.6283 17121TIP3 H2 7938 8.981 1.786 1.879 -2.1588 0.6390 -0.7276 17122TIP3 OH2 7939 11.117 0.984 11.139 -0.1578 0.3746 -0.5228 17122TIP3 H1 7940 11.120 0.958 11.231 -0.0446 -0.6114 -0.7907 17122TIP3 H2 7941 11.209 0.992 11.113 -0.1791 0.0895 -0.6945 17123TIP3 OH2 7942 5.616 7.872 4.269 0.2988 -0.0082 -0.4283 17123TIP3 H1 7943 5.676 7.910 4.332 0.1006 -1.6341 0.8248 17123TIP3 H2 7944 5.569 7.805 4.318 -1.8734 0.5529 -1.6110 17124TIP3 OH2 7945 2.865 0.708 0.342 -0.1197 0.5274 -0.2495 17124TIP3 H1 7946 2.927 0.733 0.273 0.6262 0.8390 0.5158 17124TIP3 H2 7947 2.918 0.659 0.405 -0.7261 0.4992 0.2453 17125TIP3 OH2 7948 4.967 9.225 10.336 -0.1181 0.0983 -0.1815 17125TIP3 H1 7949 4.984 9.139 10.297 -2.0014 -0.4431 0.1086 17125TIP3 H2 7950 4.961 9.284 10.261 0.2483 -0.1900 -0.4425 17126TIP3 OH2 7951 10.080 2.805 12.085 0.2050 -0.0609 0.7626 17126TIP3 H1 7952 10.116 2.866 12.020 0.0429 0.1552 0.8723 17126TIP3 H2 7953 10.154 2.782 12.140 0.2257 0.1992 0.8443 17127TIP3 OH2 7954 3.820 5.858 10.826 -0.0345 0.1644 0.4814 17127TIP3 H1 7955 3.796 5.899 10.743 0.5803 0.2658 0.3524 17127TIP3 H2 7956 3.876 5.785 10.801 -0.8600 -0.5734 0.7334 17128TIP3 OH2 7957 9.134 8.252 2.908 -0.1256 -0.4864 -0.4436 17128TIP3 H1 7958 9.186 8.254 2.828 0.3119 1.2239 -0.1596 17128TIP3 H2 7959 9.199 8.255 2.979 -0.5044 -2.0422 0.0154 17129TIP3 OH2 7960 6.141 5.926 8.845 0.4331 -0.2934 0.6902 17129TIP3 H1 7961 6.234 5.923 8.822 0.0540 0.2316 -1.0149 17129TIP3 H2 7962 6.140 5.967 8.931 1.6578 2.0004 -0.3074 17130TIP3 OH2 7963 0.473 10.937 11.039 -0.5436 0.2857 0.7453 17130TIP3 H1 7964 0.395 10.916 11.091 -0.8423 -3.3157 -0.8348 17130TIP3 H2 7965 0.542 10.883 11.076 0.9203 2.3324 1.1727 17131TIP3 OH2 7966 1.252 6.244 12.204 0.1091 -0.2290 0.0451 17131TIP3 H1 7967 1.328 6.218 12.257 0.1962 0.3546 0.2230 17131TIP3 H2 7968 1.275 6.217 12.115 0.2423 -0.6386 0.2014 17132TIP3 OH2 7969 1.719 6.319 12.868 -0.3761 0.0867 -0.0074 17132TIP3 H1 7970 1.787 6.263 12.831 0.0527 1.0614 -0.7539 17132TIP3 H2 7971 1.748 6.338 12.957 0.6947 1.0146 -0.5198 17133TIP3 OH2 7972 0.131 9.611 0.366 -0.9907 0.0094 0.9265 17133TIP3 H1 7973 0.159 9.554 0.437 1.0613 0.3193 0.4428 17133TIP3 H2 7974 0.213 9.644 0.329 -2.0280 0.5303 -1.0257 17134TIP3 OH2 7975 1.648 2.106 1.321 0.2553 -0.3907 0.3580 17134TIP3 H1 7976 1.593 2.055 1.261 1.2843 0.1974 -1.1360 17134TIP3 H2 7977 1.735 2.069 1.311 0.5440 0.0786 1.0859 17135TIP3 OH2 7978 4.301 10.454 3.040 -0.0380 -0.3272 -0.0193 17135TIP3 H1 7979 4.379 10.400 3.029 0.4194 0.2802 0.1844 17135TIP3 H2 7980 4.334 10.543 3.051 -0.8068 0.1175 -1.0567 17136TIP3 OH2 7981 4.907 1.641 12.148 -0.1286 0.6663 0.4692 17136TIP3 H1 7982 4.873 1.729 12.160 -1.7432 0.1553 -0.0992 17136TIP3 H2 7983 4.856 1.587 12.209 -0.2692 -0.1171 -0.3321 17137TIP3 OH2 7984 8.998 11.804 2.255 0.4686 -0.0056 0.0220 17137TIP3 H1 7985 9.029 11.891 2.232 1.7161 -0.6326 -0.8131 17137TIP3 H2 7986 9.013 11.796 2.349 1.9683 0.0880 -0.1874 17138TIP3 OH2 7987 10.028 6.166 8.631 0.6275 -0.2183 -0.4000 17138TIP3 H1 7988 10.025 6.256 8.599 1.0919 -0.2045 -0.4192 17138TIP3 H2 7989 10.122 6.145 8.634 0.5007 -0.9660 -1.1687 17139TIP3 OH2 7990 10.920 11.579 0.345 0.3157 0.1859 -0.1416 17139TIP3 H1 7991 10.924 11.529 0.426 -0.9885 -0.5558 -0.4998 17139TIP3 H2 7992 10.985 11.538 0.288 -0.4079 -0.8596 -0.2650 17140TIP3 OH2 7993 3.825 6.227 2.822 0.2012 0.0247 -0.2096 17140TIP3 H1 7994 3.869 6.145 2.843 1.3479 0.1906 -1.8403 17140TIP3 H2 7995 3.757 6.203 2.760 -0.6059 0.0911 0.6236 17141TIP3 OH2 7996 7.989 7.918 0.413 -0.3592 0.3031 0.4489 17141TIP3 H1 7997 7.955 8.006 0.399 2.7066 1.8407 1.8157 17141TIP3 H2 7998 8.039 7.899 0.334 0.9281 0.8227 1.1199 17142TIP3 OH2 7999 7.896 7.563 3.540 -0.0892 -0.1412 0.0132 17142TIP3 H1 8000 7.959 7.516 3.484 -1.2439 -0.2974 -1.2054 17142TIP3 H2 8001 7.933 7.650 3.550 0.7924 -0.5150 0.1140 17143TIP3 OH2 8002 5.768 5.680 1.845 -0.1070 0.1213 0.4480 17143TIP3 H1 8003 5.736 5.717 1.927 -1.2703 -1.1780 0.6059 17143TIP3 H2 8004 5.735 5.591 1.844 0.5639 -0.1410 -1.0708 17144TIP3 OH2 8005 11.917 10.132 0.437 -0.3704 -0.3549 0.2113 17144TIP3 H1 8006 11.847 10.190 0.468 1.4699 2.2897 -0.2452 17144TIP3 H2 8007 11.929 10.156 0.345 2.8783 1.3012 0.9295 17145TIP3 OH2 8008 2.840 0.635 0.855 0.3338 -0.3600 -0.8827 17145TIP3 H1 8009 2.843 0.540 0.846 1.5738 -0.2881 -1.4341 17145TIP3 H2 8010 2.767 0.652 0.914 2.8001 -1.9652 3.0129 17146TIP3 OH2 8011 4.740 11.843 10.291 -0.0526 -0.3460 -0.2350 17146TIP3 H1 8012 4.771 11.858 10.380 -0.2358 0.5201 -0.3082 17146TIP3 H2 8013 4.658 11.794 10.302 -1.4260 1.9140 0.2205 17147TIP3 OH2 8014 8.342 6.346 2.930 -0.1405 -0.4557 -0.0153 17147TIP3 H1 8015 8.371 6.260 2.961 -1.1778 -0.0479 2.3564 17147TIP3 H2 8016 8.422 6.390 2.900 1.0233 -0.9653 2.1555 17148TIP3 OH2 8017 0.682 10.084 12.855 0.3865 -0.7434 -0.5341 17148TIP3 H1 8018 0.688 10.148 12.785 0.8451 -0.8356 -0.5783 17148TIP3 H2 8019 0.588 10.066 12.863 0.3083 -0.5033 -0.9107 17149TIP3 OH2 8020 3.151 5.874 0.681 -0.0642 0.1615 0.0796 17149TIP3 H1 8021 3.168 5.917 0.765 1.8797 0.0128 -0.1782 17149TIP3 H2 8022 3.189 5.934 0.616 -0.4477 -0.3092 -0.5925 17150TIP3 OH2 8023 10.670 7.620 10.104 -0.3050 0.6609 -0.1702 17150TIP3 H1 8024 10.678 7.651 10.014 0.1706 -0.7490 -0.6391 17150TIP3 H2 8025 10.756 7.633 10.142 -0.2893 0.5448 -0.1645 17151TIP3 OH2 8026 0.861 3.127 12.034 0.1313 0.3133 -0.4976 17151TIP3 H1 8027 0.922 3.200 12.020 0.0181 0.0976 -2.3660 17151TIP3 H2 8028 0.917 3.050 12.040 0.1578 0.3658 -0.0137 17152TIP3 OH2 8029 2.672 8.481 9.158 0.0406 -0.1970 -0.3017 17152TIP3 H1 8030 2.729 8.551 9.126 -0.1132 0.9406 1.7967 17152TIP3 H2 8031 2.584 8.519 9.154 -0.2602 -0.9419 -0.8737 17153TIP3 OH2 8032 2.650 1.157 9.228 0.4381 -0.5363 0.3272 17153TIP3 H1 8033 2.639 1.247 9.197 1.5891 -0.1461 1.0076 17153TIP3 H2 8034 2.560 1.127 9.244 0.0923 1.0849 1.7686 17154TIP3 OH2 8035 2.551 4.526 0.743 -0.4485 0.1447 0.1253 17154TIP3 H1 8036 2.543 4.475 0.824 0.1947 1.2261 0.8913 17154TIP3 H2 8037 2.569 4.460 0.676 -1.2230 -0.7998 0.8014 17155TIP3 OH2 8038 7.011 3.701 3.205 0.4632 -0.1143 -0.6889 17155TIP3 H1 8039 6.960 3.779 3.182 -0.5751 -0.4877 0.2439 17155TIP3 H2 8040 7.084 3.736 3.257 -0.1384 0.2260 -0.0536 17156TIP3 OH2 8041 4.942 6.108 11.512 0.5511 -0.4889 -0.4581 17156TIP3 H1 8042 4.854 6.092 11.477 -0.2397 1.7085 0.3653 17156TIP3 H2 8043 5.000 6.100 11.436 -0.1934 -2.8144 -0.8560 17157TIP3 OH2 8044 10.191 10.895 4.249 -0.8274 -0.5867 0.8577 17157TIP3 H1 8045 10.221 10.977 4.288 0.4424 0.5826 -2.2337 17157TIP3 H2 8046 10.111 10.918 4.203 -1.7920 -1.7014 1.9211 17158TIP3 OH2 8047 6.753 6.637 9.260 -0.1439 -0.0163 -0.1194 17158TIP3 H1 8048 6.835 6.619 9.307 -0.2999 -0.3239 0.0404 17158TIP3 H2 8049 6.767 6.722 9.218 0.9449 -0.8566 -1.5711 17159TIP3 OH2 8050 11.871 4.285 2.415 0.4756 -0.0240 -0.1698 17159TIP3 H1 8051 11.856 4.345 2.342 1.1698 0.6186 0.2032 17159TIP3 H2 8052 11.966 4.271 2.415 0.4213 -0.4056 0.3014 17160TIP3 OH2 8053 3.442 11.788 1.826 0.2848 0.0380 0.3338 17160TIP3 H1 8054 3.485 11.737 1.895 1.7740 0.3021 -0.3617 17160TIP3 H2 8055 3.507 11.854 1.801 -0.6690 0.6878 -0.5261 17161TIP3 OH2 8056 2.332 2.873 8.933 0.1597 1.0518 -0.0921 17161TIP3 H1 8057 2.400 2.811 8.907 0.1213 1.2927 -0.7825 17161TIP3 H2 8058 2.250 2.832 8.902 0.0917 1.2462 -0.1677 17162TIP3 OH2 8059 8.460 9.418 11.463 -0.1194 -0.4517 0.0686 17162TIP3 H1 8060 8.513 9.433 11.385 -0.2845 0.2190 0.0855 17162TIP3 H2 8061 8.520 9.430 11.537 -0.2482 0.1246 0.0818 17163TIP3 OH2 8062 4.543 6.936 12.725 -0.4579 0.1316 -0.4129 17163TIP3 H1 8063 4.567 7.029 12.724 2.1984 -0.3734 2.4580 17163TIP3 H2 8064 4.457 6.933 12.766 -1.2754 1.3530 -1.9252 17164TIP3 OH2 8065 8.263 9.820 8.152 -0.2236 -0.3916 0.3521 17164TIP3 H1 8066 8.264 9.910 8.186 0.3893 -0.4490 0.5108 17164TIP3 H2 8067 8.208 9.772 8.213 0.0908 -0.2865 0.7275 17165TIP3 OH2 8068 4.740 8.751 3.341 -0.8537 -0.1097 -0.0856 17165TIP3 H1 8069 4.690 8.768 3.421 -0.5160 1.0922 -0.1183 17165TIP3 H2 8070 4.830 8.737 3.371 -0.9025 -0.6533 -0.1764 17166TIP3 OH2 8071 8.586 1.851 8.402 -0.4156 0.3768 -0.3614 17166TIP3 H1 8072 8.594 1.934 8.355 -2.3295 0.5411 -0.4822 17166TIP3 H2 8073 8.515 1.805 8.357 -1.0228 -0.2809 1.1947 17167TIP3 OH2 8074 6.463 1.586 2.639 0.0308 -0.2907 -0.1203 17167TIP3 H1 8075 6.438 1.679 2.637 -1.5792 -0.6508 0.9684 17167TIP3 H2 8076 6.553 1.585 2.605 0.5205 1.8186 0.8833 17168TIP3 OH2 8077 9.825 0.191 12.026 -0.2633 0.5947 -0.4556 17168TIP3 H1 8078 9.867 0.189 11.941 1.0166 0.6741 0.1550 17168TIP3 H2 8079 9.866 0.119 12.075 -0.2822 1.1558 0.4053 17169TIP3 OH2 8080 0.434 8.212 0.315 -0.5074 -0.4317 -0.0429 17169TIP3 H1 8081 0.401 8.239 0.229 -2.0738 -2.2101 -0.0654 17169TIP3 H2 8082 0.523 8.248 0.319 -0.1017 -0.9262 -2.7280 17170TIP3 OH2 8083 0.879 11.389 9.118 0.1973 0.0099 0.2252 17170TIP3 H1 8084 0.835 11.446 9.054 -1.4201 0.5070 1.6790 17170TIP3 H2 8085 0.887 11.443 9.196 -2.2195 -1.9123 1.9768 17171TIP3 OH2 8086 1.427 0.762 2.508 0.2969 -0.2658 0.2096 17171TIP3 H1 8087 1.358 0.826 2.494 0.9641 0.2644 -0.7524 17171TIP3 H2 8088 1.383 0.687 2.548 -0.4636 0.8519 1.5467 17172TIP3 OH2 8089 5.784 9.529 10.971 -0.3267 -0.1378 -0.4703 17172TIP3 H1 8090 5.763 9.443 10.934 -1.0983 0.2804 -1.0440 17172TIP3 H2 8091 5.793 9.514 11.065 -1.5558 -0.6474 -0.4232 17173TIP3 OH2 8092 10.977 6.263 3.395 -0.5072 0.3644 -0.5472 17173TIP3 H1 8093 11.047 6.198 3.405 0.0652 0.9184 -0.9451 17173TIP3 H2 8094 10.979 6.287 3.303 -1.5718 0.0059 -0.6754 17174TIP3 OH2 8095 7.277 5.746 10.576 -0.1132 -0.2714 0.0812 17174TIP3 H1 8096 7.314 5.707 10.498 -0.7538 0.6599 -0.7087 17174TIP3 H2 8097 7.336 5.818 10.597 -1.8742 1.8470 -1.7549 17175TIP3 OH2 8098 6.710 3.733 2.487 -0.5418 0.4945 0.5024 17175TIP3 H1 8099 6.782 3.722 2.425 -0.4686 -0.7665 0.7663 17175TIP3 H2 8100 6.738 3.683 2.564 -2.6308 -2.0557 -0.2295 17176TIP3 OH2 8101 8.465 7.715 10.809 0.0970 0.0295 0.1634 17176TIP3 H1 8102 8.556 7.743 10.819 0.3443 -0.8856 0.5916 17176TIP3 H2 8103 8.414 7.788 10.844 0.5040 1.7238 -2.5062 17177TIP3 OH2 8104 4.231 3.833 11.760 -0.4891 0.2149 0.5760 17177TIP3 H1 8105 4.259 3.862 11.847 -0.1091 -0.9805 0.8653 17177TIP3 H2 8106 4.239 3.738 11.762 -0.7755 0.1434 -0.6701 17178TIP3 OH2 8107 3.246 7.291 1.537 -0.3191 0.5270 -0.7629 17178TIP3 H1 8108 3.204 7.361 1.587 -1.0292 0.2432 -0.9419 17178TIP3 H2 8109 3.332 7.279 1.578 -0.7452 0.5492 0.1487 17179TIP3 OH2 8110 5.035 4.060 11.360 0.8287 -0.3028 0.1080 17179TIP3 H1 8111 4.988 4.089 11.282 -0.8477 -0.6865 0.9507 17179TIP3 H2 8112 5.119 4.107 11.355 1.1810 -1.0185 -2.4003 17180TIP3 OH2 8113 10.031 6.708 11.073 -0.7325 0.2749 0.2524 17180TIP3 H1 8114 9.941 6.731 11.094 -0.8055 0.1453 0.0888 17180TIP3 H2 8115 10.046 6.747 10.987 -0.0340 1.8610 1.0722 17181TIP3 OH2 8116 8.922 5.246 1.986 -0.2594 -0.2736 -0.2086 17181TIP3 H1 8117 8.951 5.203 2.067 -0.4847 0.4608 0.2772 17181TIP3 H2 8118 8.963 5.196 1.916 -0.3030 -1.1106 0.3497 17182TIP3 OH2 8119 9.067 8.753 2.111 -0.6996 0.4106 -0.0671 17182TIP3 H1 8120 9.035 8.698 2.040 1.6787 -0.5555 -0.4732 17182TIP3 H2 8121 9.074 8.694 2.186 1.3765 0.2044 -0.3690 17183TIP3 OH2 8122 4.397 7.110 11.274 -0.5469 -0.4151 0.2042 17183TIP3 H1 8123 4.302 7.093 11.272 -0.6750 0.2671 -1.2224 17183TIP3 H2 8124 4.437 7.027 11.250 -0.6109 -1.3879 3.1024 17184TIP3 OH2 8125 2.981 10.012 0.774 0.0384 -0.4576 0.2701 17184TIP3 H1 8126 2.964 10.059 0.856 -1.0873 0.6034 -0.5396 17184TIP3 H2 8127 2.896 9.973 0.751 0.2918 -0.5559 -0.5112 17185TIP3 OH2 8128 4.883 11.230 0.039 -0.3492 -0.2897 0.0030 17185TIP3 H1 8129 4.901 11.269 -0.046 0.5171 -0.3940 0.1277 17185TIP3 H2 8130 4.848 11.302 0.092 -0.8323 -0.2102 -0.4090 17186TIP3 OH2 8131 0.520 10.018 11.178 0.3897 0.3419 -0.0368 17186TIP3 H1 8132 0.452 10.083 11.193 -0.1686 -0.2275 -0.0430 17186TIP3 H2 8133 0.524 9.967 11.260 0.3321 -0.0534 -0.2758 17187TIP3 OH2 8134 10.209 6.629 1.427 0.0799 -0.1870 0.4125 17187TIP3 H1 8135 10.298 6.596 1.421 0.4159 0.5730 1.0097 17187TIP3 H2 8136 10.205 6.696 1.358 0.0189 -0.1156 0.4856 17188TIP3 OH2 8137 8.530 5.591 1.205 -0.0729 -0.2375 0.0918 17188TIP3 H1 8138 8.559 5.527 1.141 0.8401 -0.8935 1.1206 17188TIP3 H2 8139 8.444 5.559 1.235 -0.1979 -0.2827 -0.3147 17189TIP3 OH2 8140 8.841 3.277 10.788 -0.3561 -0.1383 0.5878 17189TIP3 H1 8141 8.912 3.292 10.725 0.8588 -3.1687 1.0540 17189TIP3 H2 8142 8.763 3.309 10.744 1.0039 1.6130 -0.7165 17190TIP3 OH2 8143 4.089 10.295 9.000 0.4401 0.4288 -0.4197 17190TIP3 H1 8144 3.997 10.313 8.980 -0.3212 -1.6278 0.8890 17190TIP3 H2 8145 4.109 10.351 9.074 0.0605 0.4452 -0.3287 17191TIP3 OH2 8146 1.099 3.813 4.311 0.2538 -0.1524 0.0746 17191TIP3 H1 8147 1.127 3.850 4.394 1.1467 -0.6189 -0.0114 17191TIP3 H2 8148 1.162 3.847 4.247 -1.0879 1.1495 -0.6344 17192TIP3 OH2 8149 11.222 9.247 11.944 0.4680 -0.3807 0.0091 17192TIP3 H1 8150 11.129 9.263 11.954 0.5180 -0.4978 0.7449 17192TIP3 H2 8151 11.243 9.276 11.855 0.0851 1.2982 0.4408 17193TIP3 OH2 8152 7.181 6.169 8.499 -0.2200 -0.3253 -0.1783 17193TIP3 H1 8153 7.193 6.239 8.435 1.3454 0.3606 0.8101 17193TIP3 H2 8154 7.152 6.213 8.578 -1.7295 -1.1219 -0.2550 17194TIP3 OH2 8155 5.263 9.346 1.071 0.2357 -0.0027 -0.3681 17194TIP3 H1 8156 5.282 9.414 1.006 0.5233 0.0213 -0.2603 17194TIP3 H2 8157 5.168 9.340 1.072 0.2189 0.2083 -0.5765 17195TIP3 OH2 8158 11.587 6.925 9.477 -0.3961 -0.3630 -0.5908 17195TIP3 H1 8159 11.650 6.862 9.512 0.8748 1.0367 -0.2539 17195TIP3 H2 8160 11.631 6.964 9.402 -0.5496 1.1243 0.0548 17196TIP3 OH2 8161 10.837 5.298 11.977 0.2486 0.2604 0.8010 17196TIP3 H1 8162 10.825 5.275 11.885 0.8175 0.6360 0.6280 17196TIP3 H2 8163 10.766 5.359 11.996 -0.2625 -0.3280 0.7971 17197TIP3 OH2 8164 4.451 3.113 3.338 -0.6117 0.2665 0.2199 17197TIP3 H1 8165 4.401 3.194 3.328 -1.3544 -0.3384 -1.4627 17197TIP3 H2 8166 4.391 3.045 3.309 1.2801 -0.4659 -2.3265 17198TIP3 OH2 8167 9.319 7.863 0.350 0.3420 -0.5077 0.0723 17198TIP3 H1 8168 9.264 7.932 0.312 -0.3450 -0.1911 1.5553 17198TIP3 H2 8169 9.297 7.784 0.301 0.6135 0.1648 -1.1763 17199TIP3 OH2 8170 11.846 7.750 10.784 0.0210 -0.1015 0.0936 17199TIP3 H1 8171 11.920 7.717 10.835 -0.9301 -0.2474 1.4219 17199TIP3 H2 8172 11.826 7.680 10.722 0.4944 -0.3794 0.2545 17200TIP3 OH2 8173 9.519 2.483 1.244 -0.1366 -0.1851 0.3959 17200TIP3 H1 8174 9.454 2.499 1.176 0.4440 0.5360 -0.0086 17200TIP3 H2 8175 9.509 2.557 1.305 0.8604 0.3969 -0.1225 17201TIP3 OH2 8176 2.199 7.669 3.612 -0.2334 -0.3808 0.1340 17201TIP3 H1 8177 2.217 7.739 3.548 -0.0624 0.1294 0.7300 17201TIP3 H2 8178 2.109 7.642 3.593 -0.5434 0.4731 0.3305 17202TIP3 OH2 8179 7.744 7.984 9.914 0.3542 -0.2457 -0.5128 17202TIP3 H1 8180 7.731 8.043 9.840 0.2735 -1.9213 -1.8861 17202TIP3 H2 8181 7.761 8.043 9.988 0.0330 1.4933 -1.7448 17203TIP3 OH2 8182 9.536 9.333 2.221 0.0536 -0.0408 1.3684 17203TIP3 H1 8183 9.608 9.388 2.190 -0.2245 -0.5241 -0.1935 17203TIP3 H2 8184 9.578 9.269 2.278 0.8429 -0.2486 0.5625 17204TIP3 OH2 8185 7.376 4.590 0.107 -0.7952 -0.5482 -0.3416 17204TIP3 H1 8186 7.338 4.507 0.135 -0.0852 -0.8565 -0.2544 17204TIP3 H2 8187 7.351 4.652 0.175 -0.9642 -0.7884 -0.1815 17205TIP3 OH2 8188 9.203 1.229 3.409 -0.2599 -0.3072 -0.1189 17205TIP3 H1 8189 9.277 1.175 3.437 -0.6361 -0.8917 -0.2260 17205TIP3 H2 8190 9.156 1.248 3.491 1.1917 1.9274 0.2713 17206TIP3 OH2 8191 2.650 9.433 12.057 -0.4091 -0.1825 -0.2136 17206TIP3 H1 8192 2.644 9.413 11.963 0.1459 1.4711 -0.6414 17206TIP3 H2 8193 2.743 9.424 12.078 -0.1671 1.5134 -0.3759 17207TIP3 OH2 8194 8.075 4.151 12.099 0.3078 0.0130 -0.3483 17207TIP3 H1 8195 8.088 4.174 12.191 -0.1169 -2.1564 0.3141 17207TIP3 H2 8196 8.105 4.228 12.051 1.4220 0.8586 1.5645 17208TIP3 OH2 8197 10.729 4.779 0.444 -0.1835 -0.1425 -0.3101 17208TIP3 H1 8198 10.725 4.693 0.486 -3.2424 -1.0048 -2.1018 17208TIP3 H2 8199 10.705 4.840 0.513 1.1900 -0.7527 0.7641 17209TIP3 OH2 8200 0.571 11.020 0.135 0.3094 0.4657 -0.2942 17209TIP3 H1 8201 0.526 11.054 0.058 -0.3930 0.1430 -0.0388 17209TIP3 H2 8202 0.501 11.003 0.198 0.7648 -0.3384 0.0068 17210TIP3 OH2 8203 2.987 6.204 12.839 -0.3936 1.1159 -0.0682 17210TIP3 H1 8204 2.956 6.295 12.840 0.5202 1.4496 -0.9137 17210TIP3 H2 8205 3.067 6.206 12.890 -0.6065 0.6871 0.2850 17211TIP3 OH2 8206 1.016 6.888 1.077 0.6257 0.0195 0.4716 17211TIP3 H1 8207 0.977 6.931 1.001 -0.3658 -1.9657 -0.2206 17211TIP3 H2 8208 1.103 6.928 1.085 -0.1793 2.0670 -0.1155 17212TIP3 OH2 8209 9.053 3.724 12.805 0.1005 -0.3890 0.3381 17212TIP3 H1 8210 9.011 3.755 12.885 0.0640 -0.6617 0.4233 17212TIP3 H2 8211 9.033 3.793 12.741 -0.9941 -0.7965 0.2152 17213TIP3 OH2 8212 1.086 3.242 2.851 0.0990 -0.6267 -0.3551 17213TIP3 H1 8213 1.181 3.242 2.843 0.0544 1.8680 -2.1545 17213TIP3 H2 8214 1.054 3.218 2.764 -0.9071 -0.7117 0.0207 17214TIP3 OH2 8215 1.730 9.753 2.069 0.1989 -0.2867 0.1719 17214TIP3 H1 8216 1.677 9.782 2.143 1.4270 3.9723 -0.3270 17214TIP3 H2 8217 1.815 9.732 2.108 -0.1336 -1.4816 0.2977 17215TIP3 OH2 8218 8.023 6.042 3.236 -0.1502 0.7515 -0.5352 17215TIP3 H1 8219 8.107 5.999 3.218 -0.7376 -0.4818 -0.4358 17215TIP3 H2 8220 7.973 5.977 3.286 -1.2805 1.3322 -0.8721 17216TIP3 OH2 8221 6.150 7.002 10.349 1.0845 0.1366 -0.0174 17216TIP3 H1 8222 6.234 7.020 10.391 0.5442 0.6365 0.8860 17216TIP3 H2 8223 6.101 6.952 10.414 0.8055 -0.4519 -0.6759 17217TIP3 OH2 8224 10.521 3.934 10.594 0.4471 -0.2461 -0.7055 17217TIP3 H1 8225 10.520 3.880 10.515 0.8681 1.6607 -2.0917 17217TIP3 H2 8226 10.600 3.986 10.586 -0.0674 0.7494 0.4451 17218TIP3 OH2 8227 10.095 4.079 8.700 0.3151 -0.1486 -0.1642 17218TIP3 H1 8228 10.151 4.071 8.777 1.8398 0.4873 -1.1505 17218TIP3 H2 8229 10.140 4.029 8.632 -1.2982 -1.1941 -0.5257 17219TIP3 OH2 8230 3.979 1.441 4.173 0.4600 0.4631 -0.3910 17219TIP3 H1 8231 3.945 1.530 4.181 1.5106 0.9336 -1.0002 17219TIP3 H2 8232 3.928 1.391 4.237 -1.5146 1.0651 -1.4158 17220TIP3 OH2 8233 11.346 6.677 2.393 -0.6833 0.4285 0.5859 17220TIP3 H1 8234 11.264 6.644 2.358 0.0150 -1.6095 0.7566 17220TIP3 H2 8235 11.387 6.722 2.318 -0.8866 -0.6413 -0.1972 17221TIP3 OH2 8236 10.734 0.202 10.190 -0.5844 0.5808 -0.5710 17221TIP3 H1 8237 10.715 0.212 10.097 -0.4037 -1.7677 -0.9263 17221TIP3 H2 8238 10.668 0.141 10.222 1.0664 -0.9324 0.1372 17222TIP3 OH2 8239 6.478 0.213 12.673 -0.3966 0.3433 -0.7664 17222TIP3 H1 8240 6.438 0.133 12.639 0.4363 -0.4798 0.1412 17222TIP3 H2 8241 6.548 0.233 12.611 0.4050 -0.5252 -0.1539 17223TIP3 OH2 8242 0.696 2.488 9.535 0.6467 -0.6297 -0.1846 17223TIP3 H1 8243 0.753 2.458 9.464 0.4986 0.7977 -0.9460 17223TIP3 H2 8244 0.622 2.528 9.490 -1.0735 -2.5727 0.7891 17224TIP3 OH2 8245 9.129 8.175 3.322 0.8701 -0.3581 -0.1070 17224TIP3 H1 8246 9.091 8.251 3.366 2.1386 -0.4667 1.2767 17224TIP3 H2 8247 9.078 8.101 3.354 0.3175 -0.2203 -0.6362 17225TIP3 OH2 8248 11.867 10.180 0.167 0.1883 0.0575 -0.7769 17225TIP3 H1 8249 11.783 10.217 0.138 0.4418 1.6184 0.3647 17225TIP3 H2 8250 11.865 10.089 0.136 -2.3184 -0.2396 0.0019 17226TIP3 OH2 8251 7.420 2.351 2.665 0.3601 0.2822 0.3469 17226TIP3 H1 8252 7.456 2.412 2.601 -0.1499 0.3639 0.1397 17226TIP3 H2 8253 7.340 2.318 2.626 -0.5565 1.1830 1.4079 17227TIP3 OH2 8254 5.644 0.158 8.813 -0.2469 -0.2403 -0.6741 17227TIP3 H1 8255 5.627 0.084 8.755 -2.0199 1.0486 -1.9295 17227TIP3 H2 8256 5.597 0.231 8.772 0.2591 1.2487 1.2610 17228TIP3 OH2 8257 4.135 9.805 10.624 0.0496 0.9097 -0.2001 17228TIP3 H1 8258 4.230 9.812 10.633 0.2096 -0.2906 -0.7523 17228TIP3 H2 8259 4.103 9.795 10.713 0.7243 -1.4263 -0.1570 17229TIP3 OH2 8260 10.173 7.269 10.731 0.0364 0.6818 0.8599 17229TIP3 H1 8261 10.122 7.347 10.749 2.2757 3.0937 -2.0897 17229TIP3 H2 8262 10.251 7.278 10.786 -0.5377 -0.5767 1.9407 17230TIP3 OH2 8263 5.068 10.666 9.964 0.4341 -0.1069 0.1152 17230TIP3 H1 8264 5.062 10.578 9.999 2.2529 -0.5257 -0.5145 17230TIP3 H2 8265 4.999 10.670 9.898 0.4615 -1.1337 0.0047 17231TIP3 OH2 8266 8.897 10.269 8.484 0.0055 0.1634 0.2023 17231TIP3 H1 8267 8.961 10.224 8.539 1.8527 -0.1927 -2.0811 17231TIP3 H2 8268 8.857 10.199 8.431 -1.5588 0.5244 0.8267 17232TIP3 OH2 8269 9.027 0.059 9.087 -0.1807 0.3880 -0.0449 17232TIP3 H1 8270 9.086 0.065 9.162 -0.2172 0.4461 -0.0202 17232TIP3 H2 8271 8.939 0.068 9.125 -0.2042 0.3304 -0.0847 17233TIP3 OH2 8272 0.922 10.509 1.130 -0.0150 -0.0784 -0.1353 17233TIP3 H1 8273 0.973 10.460 1.065 2.0002 1.8425 -0.1037 17233TIP3 H2 8274 0.882 10.580 1.080 -0.8615 -0.2495 0.2688 17234TIP3 OH2 8275 3.995 6.126 11.292 0.0428 -0.3617 -0.1797 17234TIP3 H1 8276 4.020 6.204 11.242 -0.6933 -0.8251 -1.3157 17234TIP3 H2 8277 4.061 6.120 11.361 0.8005 0.6069 -0.7817 17235TIP3 OH2 8278 11.496 10.026 9.849 -0.2958 0.1034 0.2361 17235TIP3 H1 8279 11.494 9.942 9.804 -0.6178 0.5363 -0.5921 17235TIP3 H2 8280 11.469 10.007 9.938 -2.5106 -0.3633 -0.4743 17236TIP3 OH2 8281 2.515 11.219 9.008 0.1272 0.0074 0.0253 17236TIP3 H1 8282 2.496 11.138 8.962 0.8183 -1.4992 2.2247 17236TIP3 H2 8283 2.609 11.215 9.027 0.2984 1.6192 -0.3200 17237TIP3 OH2 8284 6.235 6.053 10.521 0.6653 -0.1163 0.3698 17237TIP3 H1 8285 6.232 6.138 10.478 2.4251 -0.6263 -0.8576 17237TIP3 H2 8286 6.153 6.010 10.494 1.0967 0.0954 -1.4446 17238TIP3 OH2 8287 6.973 11.708 12.575 0.1899 -1.0623 0.4135 17238TIP3 H1 8288 7.008 11.639 12.631 0.8706 -0.2917 0.9585 17238TIP3 H2 8289 7.010 11.789 12.610 -1.8389 -0.2252 0.8020 17239TIP3 OH2 8290 3.698 7.488 3.367 -0.4682 0.3697 -0.2725 17239TIP3 H1 8291 3.710 7.396 3.387 -2.5641 -0.0072 -0.4745 17239TIP3 H2 8292 3.717 7.495 3.274 0.1600 0.2532 -0.1581 17240TIP3 OH2 8293 10.286 11.195 12.352 -0.0045 0.3900 -0.6519 17240TIP3 H1 8294 10.259 11.270 12.405 -1.0182 -1.3276 1.4108 17240TIP3 H2 8295 10.270 11.222 12.262 0.7655 3.0470 -0.0882 17241TIP3 OH2 8296 3.454 10.058 0.291 0.1340 0.6973 -0.5504 17241TIP3 H1 8297 3.359 10.044 0.298 0.2843 0.6595 2.6554 17241TIP3 H2 8298 3.484 10.064 0.381 3.0989 1.6387 -1.5014 17242TIP3 OH2 8299 0.170 3.273 11.729 0.5550 0.5035 0.5513 17242TIP3 H1 8300 0.217 3.323 11.662 1.3212 -1.8412 -0.7890 17242TIP3 H2 8301 0.229 3.201 11.751 -1.7750 -1.7656 -0.1571 17243TIP3 OH2 8302 5.500 1.378 8.292 -0.4082 1.3659 0.2715 17243TIP3 H1 8303 5.478 1.331 8.211 -2.6175 0.9460 1.0575 17243TIP3 H2 8304 5.497 1.471 8.267 2.4419 1.2639 -0.9085 17244TIP3 OH2 8305 8.970 2.682 11.645 -0.3084 0.9169 -0.1416 17244TIP3 H1 8306 9.026 2.752 11.676 -1.8106 1.7371 0.8260 17244TIP3 H2 8307 9.006 2.603 11.685 2.0223 0.8921 -2.0594 17245TIP3 OH2 8308 3.581 0.438 12.047 0.0645 -0.5112 -0.0234 17245TIP3 H1 8309 3.606 0.427 12.138 0.3394 -0.0689 -0.0401 17245TIP3 H2 8310 3.656 0.406 11.997 0.6442 0.8317 -0.0734 17246TIP3 OH2 8311 4.033 1.267 2.119 -0.6310 -0.7203 -0.3697 17246TIP3 H1 8312 4.000 1.343 2.072 0.9667 0.1372 -0.1663 17246TIP3 H2 8313 4.095 1.302 2.183 -0.6961 -2.0995 0.5007 17247TIP3 OH2 8314 5.995 6.835 3.235 -0.3311 0.2915 -0.6086 17247TIP3 H1 8315 6.033 6.814 3.150 1.1109 -2.0992 0.5217 17247TIP3 H2 8316 6.070 6.865 3.288 -0.7368 -0.5922 0.5056 17248TIP3 OH2 8317 1.946 0.841 0.761 0.3526 0.2800 0.2856 17248TIP3 H1 8318 1.956 0.750 0.791 0.7164 -0.3467 -1.6027 17248TIP3 H2 8319 1.855 0.848 0.733 0.5565 0.2051 -0.4194 17249TIP3 OH2 8320 10.034 3.594 12.333 -0.2931 0.3372 0.1264 17249TIP3 H1 8321 10.021 3.534 12.259 1.2114 -0.9470 0.8418 17249TIP3 H2 8322 10.060 3.677 12.293 -2.0154 0.4464 -0.8702 17250TIP3 OH2 8323 1.375 10.401 10.669 -0.4777 0.2338 -0.6643 17250TIP3 H1 8324 1.454 10.363 10.706 -0.6310 -0.2327 -0.8094 17250TIP3 H2 8325 1.399 10.425 10.580 0.3199 2.6895 0.1412 17251TIP3 OH2 8326 4.285 3.349 9.002 0.3118 -0.1506 -0.1986 17251TIP3 H1 8327 4.230 3.333 9.079 0.7226 -2.1805 -0.2738 17251TIP3 H2 8328 4.322 3.263 8.981 0.8808 0.5252 -2.1527 17252TIP3 OH2 8329 9.267 11.568 1.040 0.0273 -0.2787 0.1904 17252TIP3 H1 8330 9.250 11.494 0.981 0.8526 -1.6095 1.5621 17252TIP3 H2 8331 9.327 11.533 1.105 0.8063 1.7544 0.6270 17253TIP3 OH2 8332 9.360 9.995 12.319 0.2710 -0.1087 0.1577 17253TIP3 H1 8333 9.453 10.013 12.337 0.4444 0.0713 -0.8463 17253TIP3 H2 8334 9.323 10.081 12.300 -0.0510 -0.2165 0.2992 17254TIP3 OH2 8335 1.754 0.011 12.940 -0.3374 0.5936 0.1029 17254TIP3 H1 8336 1.828 0.071 12.930 1.1026 -1.1390 -0.1022 17254TIP3 H2 8337 1.724 -0.004 12.850 -0.6197 0.8863 0.1449 17255TIP3 OH2 8338 1.301 7.484 1.869 -0.6365 0.3571 0.7676 17255TIP3 H1 8339 1.322 7.566 1.914 0.6519 0.8604 -0.6391 17255TIP3 H2 8340 1.375 7.471 1.810 -1.7608 -0.8049 -0.4315 17256TIP3 OH2 8341 2.648 4.671 1.313 0.2726 -0.0532 -0.2507 17256TIP3 H1 8342 2.704 4.594 1.321 0.6903 0.4075 1.8902 17256TIP3 H2 8343 2.560 4.636 1.299 0.7630 -0.8237 -1.6211 17257TIP3 OH2 8344 9.240 7.122 0.976 0.0036 0.6840 -0.3340 17257TIP3 H1 8345 9.233 7.107 0.881 -1.0324 -1.3665 0.0016 17257TIP3 H2 8346 9.316 7.071 1.002 -0.1494 0.6478 0.0386 17258TIP3 OH2 8347 8.092 0.980 10.613 -0.2899 0.1226 0.2812 17258TIP3 H1 8348 8.135 0.978 10.698 -0.6460 -1.3506 0.4671 17258TIP3 H2 8349 8.163 0.982 10.550 -0.0279 2.6507 0.5843 17259TIP3 OH2 8350 3.900 11.043 3.567 0.0272 0.4724 -0.3268 17259TIP3 H1 8351 3.950 11.123 3.583 -0.2147 0.2768 1.6313 17259TIP3 H2 8352 3.811 11.065 3.594 -0.3702 -0.0272 -1.1804 17260TIP3 OH2 8353 9.474 0.534 10.035 -0.1757 0.2923 0.2873 17260TIP3 H1 8354 9.552 0.525 10.090 0.3516 -0.2025 -0.5120 17260TIP3 H2 8355 9.508 0.561 9.949 -1.0951 2.3069 0.5266 17261TIP3 OH2 8356 5.445 7.742 2.797 -0.1577 -0.1229 -0.2439 17261TIP3 H1 8357 5.477 7.652 2.801 -0.7283 -0.4187 -1.7336 17261TIP3 H2 8358 5.509 7.788 2.742 0.2220 0.4396 0.6440 17262TIP3 OH2 8359 10.397 8.474 10.559 0.3053 0.2571 0.1329 17262TIP3 H1 8360 10.369 8.541 10.496 -0.2430 0.1990 0.3081 17262TIP3 H2 8361 10.328 8.473 10.624 -0.3176 -1.3403 -0.5094 17263TIP3 OH2 8362 0.019 11.635 2.815 0.0517 0.0378 0.2390 17263TIP3 H1 8363 0.009 11.715 2.866 -0.2108 1.2067 -1.5469 17263TIP3 H2 8364 0.087 11.585 2.861 3.7760 3.4109 -0.9852 17264TIP3 OH2 8365 2.497 10.354 11.067 0.2383 -0.1828 0.2639 17264TIP3 H1 8366 2.558 10.412 11.112 0.0591 -0.3753 0.7691 17264TIP3 H2 8367 2.415 10.405 11.062 0.1416 -0.3131 0.5193 17265TIP3 OH2 8368 8.467 7.917 3.539 -0.0230 -0.5041 0.5456 17265TIP3 H1 8369 8.489 7.972 3.464 0.0871 0.6120 1.3847 17265TIP3 H2 8370 8.380 7.883 3.519 -1.3163 2.1688 1.2206 17266TIP3 OH2 8371 5.425 2.554 8.460 0.0694 0.3037 -0.3594 17266TIP3 H1 8372 5.471 2.614 8.519 -0.3283 1.9360 -1.6428 17266TIP3 H2 8373 5.491 2.492 8.432 0.5678 0.2975 0.7620 17267TIP3 OH2 8374 4.589 5.861 0.296 -0.1660 0.0077 0.7187 17267TIP3 H1 8375 4.650 5.923 0.255 0.2719 0.1487 1.5638 17267TIP3 H2 8376 4.503 5.900 0.284 -0.0422 0.0881 0.0189 17268TIP3 OH2 8377 4.280 11.701 1.596 -0.1360 -0.2530 0.1242 17268TIP3 H1 8378 4.274 11.703 1.500 0.4678 1.1031 0.0807 17268TIP3 H2 8379 4.248 11.615 1.621 -0.2419 -0.6501 -1.3064 17269TIP3 OH2 8380 2.927 11.226 3.962 -0.1074 0.7417 0.1821 17269TIP3 H1 8381 2.844 11.274 3.960 0.1670 1.2155 -0.4181 17269TIP3 H2 8382 2.924 11.171 3.884 0.6819 1.7286 -0.5694 17270TIP3 OH2 8383 9.147 8.947 12.884 0.1509 -0.1281 -0.3275 17270TIP3 H1 8384 9.185 8.952 12.972 1.6452 0.0668 -0.9437 17270TIP3 H2 8385 9.055 8.928 12.898 0.3595 -0.0671 1.2817 17271TIP3 OH2 8386 10.505 0.814 9.097 -0.3793 0.6091 -0.2762 17271TIP3 H1 8387 10.480 0.904 9.074 -1.4669 0.2951 -0.3867 17271TIP3 H2 8388 10.556 0.824 9.177 -0.6409 1.3178 -0.1825 17272TIP3 OH2 8389 8.720 11.384 3.132 -0.4788 -0.0513 -0.2044 17272TIP3 H1 8390 8.705 11.393 3.038 -0.5658 -0.3354 -0.2164 17272TIP3 H2 8391 8.811 11.357 3.139 -0.4992 -0.1239 -0.2123 17273TIP3 OH2 8392 11.380 10.973 12.076 -0.2945 -0.1156 -0.3248 17273TIP3 H1 8393 11.289 10.995 12.098 -0.5176 -0.1234 -1.1915 17273TIP3 H2 8394 11.395 11.017 11.992 0.8629 0.7879 0.3360 17274TIP3 OH2 8395 6.571 10.812 2.845 -0.1731 -0.1469 0.2753 17274TIP3 H1 8396 6.653 10.833 2.801 -0.6201 0.2207 -0.3988 17274TIP3 H2 8397 6.577 10.719 2.866 -0.1947 -0.4746 -1.1070 17275TIP3 OH2 8398 0.702 3.097 9.724 0.6026 0.0880 -0.3236 17275TIP3 H1 8399 0.757 3.150 9.667 1.3984 0.9489 1.1602 17275TIP3 H2 8400 0.617 3.140 9.723 -0.1318 -1.2915 -2.6906 17276TIP3 OH2 8401 3.818 0.607 2.072 -0.3397 -0.2732 0.2313 17276TIP3 H1 8402 3.738 0.656 2.091 -0.2266 -0.5716 1.5466 17276TIP3 H2 8403 3.818 0.535 2.136 -1.6663 -3.4244 -2.9613 17277TIP3 OH2 8404 8.135 10.851 9.503 0.4159 0.3973 0.1252 17277TIP3 H1 8405 8.152 10.768 9.548 0.0343 -0.9715 -2.1305 17277TIP3 H2 8406 8.046 10.875 9.531 -0.2766 -1.0394 -0.7325 17278TIP3 OH2 8407 0.783 1.589 3.759 0.0225 -0.0268 -0.1843 17278TIP3 H1 8408 0.698 1.547 3.774 -0.5897 1.2456 -0.0333 17278TIP3 H2 8409 0.845 1.535 3.809 -0.7268 -0.8244 -0.0960 17279TIP3 OH2 8410 0.855 5.334 8.173 -0.2435 -0.4434 1.1249 17279TIP3 H1 8411 0.946 5.314 8.149 -0.6191 -1.9432 0.8000 17279TIP3 H2 8412 0.845 5.427 8.155 0.5483 -0.7410 -1.1525 17280TIP3 OH2 8413 9.755 9.216 9.855 -0.6645 -0.4481 0.1738 17280TIP3 H1 8414 9.744 9.240 9.763 0.0005 -0.7638 0.0047 17280TIP3 H2 8415 9.776 9.122 9.853 -1.6185 -0.6898 0.7129 17281TIP3 OH2 8416 2.499 1.481 11.585 0.0030 -0.1425 0.1724 17281TIP3 H1 8417 2.436 1.471 11.513 0.9781 -0.0155 -0.7266 17281TIP3 H2 8418 2.529 1.571 11.578 -1.4216 0.5413 2.0765 17282TIP3 OH2 8419 0.095 0.203 2.737 -0.0119 0.2582 0.3663 17282TIP3 H1 8420 0.144 0.129 2.773 -1.1746 0.0169 1.5534 17282TIP3 H2 8421 0.021 0.162 2.691 0.4272 0.6376 -0.7070 17283TIP3 OH2 8422 3.132 2.538 4.331 -0.3308 0.2880 -0.0717 17283TIP3 H1 8423 3.186 2.512 4.256 -1.4425 0.9334 -1.1309 17283TIP3 H2 8424 3.195 2.561 4.399 0.7135 -1.7947 -0.2428 17284TIP3 OH2 8425 1.110 11.235 0.060 -0.5710 0.1403 -0.0272 17284TIP3 H1 8426 1.131 11.328 0.048 0.4751 -0.2471 -1.4360 17284TIP3 H2 8427 1.085 11.228 0.152 -1.6048 1.9843 -0.1247 17285TIP3 OH2 8428 7.324 10.187 8.861 0.1168 -0.6824 -0.0722 17285TIP3 H1 8429 7.395 10.146 8.811 0.2552 1.7716 -2.1040 17285TIP3 H2 8430 7.353 10.185 8.952 4.0193 2.1983 -1.0061 17286TIP3 OH2 8431 5.934 10.968 0.925 0.5387 -0.4941 0.1739 17286TIP3 H1 8432 5.964 10.877 0.924 -0.1341 -0.7617 -2.3881 17286TIP3 H2 8433 5.892 10.978 1.011 2.2748 -1.9795 1.2836 17287TIP3 OH2 8434 0.267 11.434 11.261 0.0104 -0.4424 0.2687 17287TIP3 H1 8435 0.245 11.342 11.244 0.3995 -0.4792 -0.0589 17287TIP3 H2 8436 0.360 11.433 11.280 0.0990 -0.0675 -0.1227 17288TIP3 OH2 8437 5.890 8.583 0.986 -0.3030 0.2039 0.1190 17288TIP3 H1 8438 5.908 8.662 0.936 -1.3003 -0.8018 -1.9670 17288TIP3 H2 8439 5.794 8.574 0.984 -0.2235 -0.9439 0.5110 17289TIP3 OH2 8440 0.171 3.640 9.814 0.0544 0.1220 -0.0939 17289TIP3 H1 8441 0.136 3.714 9.765 -3.5500 -0.3497 1.4298 17289TIP3 H2 8442 0.105 3.571 9.803 1.9139 -1.9284 0.8134 17290TIP3 OH2 8443 11.411 7.702 0.727 0.4610 0.0967 0.0294 17290TIP3 H1 8444 11.421 7.797 0.728 -0.5240 0.2201 1.1330 17290TIP3 H2 8445 11.487 7.669 0.680 -0.0550 1.5325 -1.8924 17291TIP3 OH2 8446 0.157 3.826 11.480 -0.2894 -0.2784 0.5611 17291TIP3 H1 8447 0.151 3.920 11.494 2.0256 0.1238 -0.6211 17291TIP3 H2 8448 0.093 3.808 11.410 -0.7742 0.3941 0.8198 17292TIP3 OH2 8449 11.428 8.338 10.314 0.8039 0.4840 -0.2005 17292TIP3 H1 8450 11.405 8.327 10.222 -1.3880 1.1735 0.1993 17292TIP3 H2 8451 11.373 8.275 10.361 1.4992 0.5141 0.6916 17293TIP3 OH2 8452 4.221 7.727 0.329 -0.3569 -0.2430 -0.4574 17293TIP3 H1 8453 4.212 7.816 0.294 -1.1231 -0.0053 0.3112 17293TIP3 H2 8454 4.154 7.676 0.283 0.1300 -0.4480 -0.9505 17294TIP3 OH2 8455 7.378 6.971 1.627 -0.0574 -0.1567 0.1260 17294TIP3 H1 8456 7.303 6.932 1.672 0.0670 -0.9189 -0.3122 17294TIP3 H2 8457 7.430 6.897 1.598 2.3832 0.3356 2.8404 17295TIP3 OH2 8458 6.062 1.356 2.608 -0.8370 0.0156 -0.6154 17295TIP3 H1 8459 6.027 1.357 2.519 -1.6753 -0.2039 -0.2995 17295TIP3 H2 8460 6.131 1.289 2.606 -1.6666 -0.8572 -0.8124 17296TIP3 OH2 8461 4.683 3.303 0.938 -0.3308 -0.2227 0.0365 17296TIP3 H1 8462 4.654 3.385 0.898 -1.0608 -0.8824 -0.8377 17296TIP3 H2 8463 4.778 3.302 0.924 -0.5146 -0.2638 -1.4197 17297TIP3 OH2 8464 10.158 7.310 2.238 0.1810 -0.5967 -0.1247 17297TIP3 H1 8465 10.178 7.360 2.317 -0.2968 -1.2620 0.4414 17297TIP3 H2 8466 10.227 7.332 2.176 -0.2021 0.9960 -0.0127 17298TIP3 OH2 8467 4.551 4.843 9.938 0.3806 -0.4982 -0.8838 17298TIP3 H1 8468 4.477 4.825 9.880 0.7885 0.2811 -1.6551 17298TIP3 H2 8469 4.628 4.837 9.882 0.7879 0.2289 -0.4231 17299TIP3 OH2 8470 7.936 7.425 1.553 -0.4942 0.3455 0.1433 17299TIP3 H1 8471 7.881 7.455 1.625 0.8205 1.3630 0.7612 17299TIP3 H2 8472 7.960 7.335 1.578 -2.9259 -0.6633 -0.8148 17300TIP3 OH2 8473 6.449 7.932 12.660 0.0008 -0.0569 -0.4451 17300TIP3 H1 8474 6.406 7.977 12.733 1.1129 -0.6744 0.6435 17300TIP3 H2 8475 6.417 7.842 12.666 0.3222 -0.1789 -0.5322 17301TIP3 OH2 8476 2.536 9.661 10.230 -0.3702 -0.2820 -0.0612 17301TIP3 H1 8477 2.519 9.754 10.213 1.1381 0.0376 0.0117 17301TIP3 H2 8478 2.558 9.657 10.323 1.7246 -0.3341 -0.5194 17302TIP3 OH2 8479 6.076 0.525 8.414 0.2650 -0.1385 0.1970 17302TIP3 H1 8480 6.161 0.479 8.411 -0.0882 -0.8095 0.1860 17302TIP3 H2 8481 6.014 0.460 8.381 -0.1387 0.6258 -0.5798 17303TIP3 OH2 8482 5.544 5.631 3.476 -0.2270 0.3450 -0.3507 17303TIP3 H1 8483 5.454 5.643 3.505 -0.8373 0.9305 -2.3454 17303TIP3 H2 8484 5.582 5.570 3.540 -1.9129 0.3591 0.7182 17304TIP3 OH2 8485 8.698 2.748 8.035 0.2552 -0.0150 0.1531 17304TIP3 H1 8486 8.629 2.813 8.029 0.3519 0.0734 -0.0178 17304TIP3 H2 8487 8.664 2.671 7.988 1.4710 1.0704 -2.7364 17305TIP3 OH2 8488 7.440 8.492 3.441 0.0497 0.6404 0.5136 17305TIP3 H1 8489 7.467 8.547 3.515 2.0504 -0.9000 1.0278 17305TIP3 H2 8490 7.453 8.548 3.365 -0.5487 1.7490 1.1982 17306TIP3 OH2 8491 2.948 7.289 4.226 0.0911 0.1288 0.0541 17306TIP3 H1 8492 2.910 7.273 4.313 -1.2417 0.3584 -0.4567 17306TIP3 H2 8493 3.042 7.297 4.242 -0.1305 0.2061 1.4805 17307TIP3 OH2 8494 10.911 4.542 1.379 0.0879 -0.7209 0.0955 17307TIP3 H1 8495 10.934 4.598 1.305 -3.8508 1.0343 -0.0410 17307TIP3 H2 8496 10.945 4.589 1.455 -0.3291 0.1914 -0.2645 17308TIP3 OH2 8497 10.958 3.777 0.852 0.2653 1.4875 0.4952 17308TIP3 H1 8498 11.039 3.796 0.805 1.3980 0.6510 2.0195 17308TIP3 H2 8499 10.970 3.816 0.939 0.7162 -1.7994 2.0793 17309TIP3 OH2 8500 4.518 6.210 12.113 -0.1474 0.1791 -0.1336 17309TIP3 H1 8501 4.480 6.226 12.027 2.3694 0.1244 -1.3329 17309TIP3 H2 8502 4.538 6.116 12.114 -0.7422 0.0507 0.7804 17310TIP3 OH2 8503 9.608 7.892 8.582 -0.0759 -0.5004 0.1017 17310TIP3 H1 8504 9.598 7.797 8.572 0.0592 -0.5553 0.4688 17310TIP3 H2 8505 9.700 7.904 8.606 -0.2563 -0.3380 0.7414 17311TIP3 OH2 8506 4.313 10.890 1.743 0.3325 0.1467 -0.6700 17311TIP3 H1 8507 4.220 10.913 1.743 0.7086 1.8708 0.4110 17311TIP3 H2 8508 4.353 10.951 1.681 0.9282 0.3570 -0.0986 17312TIP3 OH2 8509 6.135 2.957 3.499 0.9887 -0.0844 -1.1381 17312TIP3 H1 8510 6.114 3.007 3.577 1.4461 0.5606 -1.4184 17312TIP3 H2 8511 6.052 2.946 3.454 0.8106 0.0093 -0.8323 17313TIP3 OH2 8512 1.395 7.767 11.303 -0.0490 -0.5370 -0.3135 17313TIP3 H1 8513 1.417 7.857 11.326 -0.8344 0.4869 -3.2010 17313TIP3 H2 8514 1.478 7.729 11.274 -0.1069 -0.0121 -1.2000 17314TIP3 OH2 8515 3.747 10.953 1.377 -0.2115 -0.0099 -0.4856 17314TIP3 H1 8516 3.712 10.878 1.425 -0.0308 0.7050 0.8107 17314TIP3 H2 8517 3.838 10.930 1.359 0.1314 0.2903 0.7919 17315TIP3 OH2 8518 8.250 8.482 3.922 0.2426 0.0804 0.2421 17315TIP3 H1 8519 8.254 8.469 3.827 0.1674 3.0077 -0.2333 17315TIP3 H2 8520 8.164 8.521 3.937 1.5779 2.9797 0.9701 17316TIP3 OH2 8521 8.290 6.204 1.535 0.7117 0.1544 0.1852 17316TIP3 H1 8522 8.234 6.254 1.594 0.2320 0.1455 -0.2507 17316TIP3 H2 8523 8.310 6.265 1.464 2.0530 0.4661 0.8050 17317TIP3 OH2 8524 2.479 8.312 1.170 -0.0166 0.7675 -0.2032 17317TIP3 H1 8525 2.466 8.240 1.109 -1.3878 0.6155 0.2237 17317TIP3 H2 8526 2.557 8.288 1.220 -0.2230 -0.2288 -0.3430 17318TIP3 OH2 8527 11.681 9.891 9.290 -0.4747 0.0545 0.5656 17318TIP3 H1 8528 11.764 9.899 9.337 0.4795 -5.3892 0.4018 17318TIP3 H2 8529 11.616 9.883 9.360 -0.0969 -0.7021 0.8445 17319TIP3 OH2 8530 1.762 4.433 11.740 -0.3788 -0.3507 -0.3862 17319TIP3 H1 8531 1.717 4.482 11.809 -0.0682 -1.0081 0.3024 17319TIP3 H2 8532 1.855 4.457 11.751 -0.2884 -0.7135 -0.3655 17320TIP3 OH2 8533 6.320 11.733 12.259 0.0539 0.7775 -0.3755 17320TIP3 H1 8534 6.381 11.659 12.260 -1.9262 -1.0790 2.7802 17320TIP3 H2 8535 6.288 11.737 12.169 -0.0379 -2.5767 -0.6239 17321TIP3 OH2 8536 11.367 7.086 2.028 0.0985 -0.1628 -0.0062 17321TIP3 H1 8537 11.286 7.108 2.074 0.0510 -1.8189 0.7767 17321TIP3 H2 8538 11.417 7.167 2.026 -1.4275 0.8049 -0.1981 17322TIP3 OH2 8539 1.388 5.955 11.118 -0.6218 0.4819 -0.1758 17322TIP3 H1 8540 1.346 6.030 11.076 1.0744 0.5997 -1.7762 17322TIP3 H2 8541 1.409 5.987 11.206 -2.3495 0.9328 0.1220 17323TIP3 OH2 8542 1.095 0.354 1.039 0.0139 -0.0733 0.2382 17323TIP3 H1 8543 1.025 0.320 0.984 -0.4041 -0.4661 0.9956 17323TIP3 H2 8544 1.170 0.361 0.981 -0.1860 -1.2807 -0.1851 17324TIP3 OH2 8545 10.667 10.250 12.471 -0.0326 -0.4491 -0.1150 17324TIP3 H1 8546 10.604 10.216 12.407 0.2834 1.9252 -1.8293 17324TIP3 H2 8547 10.625 10.236 12.556 -0.9133 -2.8215 -0.8651 17325TIP3 OH2 8548 7.849 6.559 10.742 -0.2997 0.2155 0.5107 17325TIP3 H1 8549 7.896 6.577 10.661 0.6556 -0.5250 0.8836 17325TIP3 H2 8550 7.797 6.638 10.757 1.6725 1.5579 0.6639 17326TIP3 OH2 8551 6.191 3.301 1.159 0.1310 -0.1237 0.0450 17326TIP3 H1 8552 6.150 3.376 1.201 -0.3691 -0.1603 -0.3689 17326TIP3 H2 8553 6.251 3.339 1.095 -0.6204 -0.0664 -0.6440 17327TIP3 OH2 8554 2.343 0.948 10.256 0.5703 0.4631 0.1399 17327TIP3 H1 8555 2.309 0.953 10.167 2.4565 1.6711 -0.5919 17327TIP3 H2 8556 2.417 1.010 10.256 -0.1597 1.4469 2.9057 17328TIP3 OH2 8557 0.714 5.389 2.263 0.2091 -0.1870 -0.4305 17328TIP3 H1 8558 0.670 5.350 2.187 -0.0834 -1.2999 0.2888 17328TIP3 H2 8559 0.695 5.483 2.255 0.0872 -0.2938 -1.6604 17329TIP3 OH2 8560 9.300 3.065 12.473 -0.5115 0.1288 -0.4266 17329TIP3 H1 8561 9.279 3.083 12.565 1.1344 0.8892 -0.1490 17329TIP3 H2 8562 9.270 2.976 12.459 -0.4201 -0.1551 0.9959 17330TIP3 OH2 8563 6.317 6.226 1.724 -0.4124 -0.5533 -0.1699 17330TIP3 H1 8564 6.406 6.244 1.753 -0.6321 0.3444 -0.0303 17330TIP3 H2 8565 6.328 6.174 1.644 0.2805 1.1609 -1.2287 17331TIP3 OH2 8566 7.535 11.400 0.067 -0.3404 0.1049 -0.1332 17331TIP3 H1 8567 7.585 11.319 0.070 -2.4098 -1.2360 -0.2041 17331TIP3 H2 8568 7.528 11.421 -0.026 0.1240 0.3394 -0.1189 17332TIP3 OH2 8569 6.665 3.799 0.543 0.0641 -0.0844 -0.3004 17332TIP3 H1 8570 6.637 3.834 0.628 -0.3847 -1.3472 0.0866 17332TIP3 H2 8571 6.584 3.788 0.494 -0.0873 -2.6972 0.4168 17333TIP3 OH2 8572 8.345 9.612 12.085 -0.7182 0.0494 0.2130 17333TIP3 H1 8573 8.429 9.615 12.038 0.0166 1.2363 1.5231 17333TIP3 H2 8574 8.343 9.524 12.124 0.3773 0.3207 0.9339 17334TIP3 OH2 8575 7.174 7.498 11.651 0.2936 0.8778 0.1500 17334TIP3 H1 8576 7.207 7.499 11.561 -1.9388 -1.0937 -0.7834 17334TIP3 H2 8577 7.174 7.406 11.676 -0.2103 1.2834 1.7764 17335TIP3 OH2 8578 11.423 2.326 2.344 -0.4757 0.9423 0.4096 17335TIP3 H1 8579 11.336 2.287 2.337 0.0130 0.0067 -0.6423 17335TIP3 H2 8580 11.458 2.289 2.426 -0.3678 -0.1439 -0.1082 17336TIP3 OH2 8581 9.652 1.041 9.781 -0.2660 0.1284 0.9184 17336TIP3 H1 8582 9.642 1.105 9.710 -0.0710 1.2506 1.8724 17336TIP3 H2 8583 9.589 1.069 9.848 -2.6501 -2.6348 0.0604 17337TIP3 OH2 8584 5.259 2.849 2.226 -0.5090 0.1452 -0.1417 17337TIP3 H1 8585 5.215 2.933 2.212 0.9168 0.8066 -0.9381 17337TIP3 H2 8586 5.307 2.860 2.308 1.3632 0.9271 -1.2736 17338TIP3 OH2 8587 7.608 8.276 11.772 -0.7476 0.0239 0.2273 17338TIP3 H1 8588 7.639 8.359 11.808 -2.8945 0.9736 0.0398 17338TIP3 H2 8589 7.522 8.263 11.812 -1.2233 -1.2126 -1.1150 17339TIP3 OH2 8590 0.839 9.370 3.428 -0.0942 0.0609 0.1468 17339TIP3 H1 8591 0.744 9.377 3.413 -0.0010 -0.2380 -0.6511 17339TIP3 H2 8592 0.860 9.444 3.485 -0.5276 1.1946 -1.1041 17340TIP3 OH2 8593 8.831 8.925 1.651 -0.1854 -0.2130 0.0968 17340TIP3 H1 8594 8.784 8.966 1.578 -2.1154 1.6178 2.1842 17340TIP3 H2 8595 8.889 8.862 1.610 -0.5481 1.3037 -3.0572 17341TIP3 OH2 8596 11.091 10.457 2.133 -0.2965 -0.4502 -0.1359 17341TIP3 H1 8597 11.084 10.379 2.078 -4.8228 1.3679 -2.6688 17341TIP3 H2 8598 11.152 10.514 2.087 0.2115 -1.0877 -0.2569 17342TIP3 OH2 8599 10.457 10.560 9.788 -0.1114 0.1054 0.2958 17342TIP3 H1 8600 10.379 10.537 9.738 -0.1441 1.3394 -0.2545 17342TIP3 H2 8601 10.472 10.484 9.845 -2.8030 0.5308 1.7673 17343TIP3 OH2 8602 6.716 8.155 2.824 0.1206 -0.1992 -0.4648 17343TIP3 H1 8603 6.756 8.238 2.797 -1.3695 1.0327 0.9079 17343TIP3 H2 8604 6.624 8.165 2.801 -0.3478 -0.8833 1.0402 17344TIP3 OH2 8605 11.277 7.175 9.318 0.0987 0.4319 0.2233 17344TIP3 H1 8606 11.277 7.086 9.353 1.0636 0.4422 0.2675 17344TIP3 H2 8607 11.362 7.210 9.342 -0.0283 1.1522 -0.3477 17345TIP3 OH2 8608 5.741 2.654 3.657 0.3484 -0.2515 -0.3976 17345TIP3 H1 8609 5.796 2.586 3.618 0.3853 0.5452 -1.7827 17345TIP3 H2 8610 5.656 2.611 3.671 0.4586 -0.6715 -0.9915 17346TIP3 OH2 8611 0.833 10.604 10.184 -0.4423 -0.1327 -0.0138 17346TIP3 H1 8612 0.922 10.620 10.152 -0.1358 -2.5119 -0.5382 17346TIP3 H2 8613 0.782 10.587 10.104 -1.4393 1.2582 0.2775 17347TIP3 OH2 8614 10.405 8.461 2.389 -0.4276 -0.0376 -0.1356 17347TIP3 H1 8615 10.405 8.440 2.296 0.4012 -0.6835 -0.0050 17347TIP3 H2 8616 10.316 8.442 2.418 -0.7003 0.2003 -0.7999 17348TIP3 OH2 8617 2.770 9.508 4.343 0.1708 -0.1684 0.6738 17348TIP3 H1 8618 2.763 9.524 4.249 0.3465 -0.8659 0.5329 17348TIP3 H2 8619 2.824 9.580 4.376 1.4074 -0.7489 -0.0166 17349TIP3 OH2 8620 10.052 1.125 0.051 -0.3839 0.2443 0.1292 17349TIP3 H1 8621 10.104 1.068 0.107 0.4088 -0.0295 -0.8405 17349TIP3 H2 8622 10.111 1.198 0.031 -0.3631 -0.0417 -0.9404 17350TIP3 OH2 8623 7.350 5.710 0.032 -0.5665 -0.2891 -0.1527 17350TIP3 H1 8624 7.379 5.626 0.069 0.8065 0.7505 1.2479 17350TIP3 H2 8625 7.367 5.702 -0.062 -1.3927 -1.9220 -0.1998 17351TIP3 OH2 8626 6.806 11.196 1.360 0.2212 -0.3555 -0.1968 17351TIP3 H1 8627 6.821 11.145 1.281 -1.8334 -0.2751 -0.6842 17351TIP3 H2 8628 6.725 11.244 1.344 1.5759 2.4720 0.5461 17352TIP3 OH2 8629 7.301 4.131 1.791 0.0669 -0.0821 0.1665 17352TIP3 H1 8630 7.244 4.097 1.859 0.6463 0.5137 0.9752 17352TIP3 H2 8631 7.365 4.061 1.776 -1.0072 -0.8700 -0.9529 17353TIP3 OH2 8632 11.291 8.506 8.914 -0.0077 -0.0118 0.2940 17353TIP3 H1 8633 11.260 8.476 9.000 -0.5950 0.1897 0.1509 17353TIP3 H2 8634 11.344 8.583 8.934 1.1393 -0.8437 0.6216 17354TIP3 OH2 8635 9.560 0.499 0.589 -0.3790 0.1581 -0.3950 17354TIP3 H1 8636 9.472 0.529 0.568 -1.1564 -1.2665 0.6523 17354TIP3 H2 8637 9.560 0.406 0.567 1.7458 0.6249 -2.9610 17355TIP3 OH2 8638 11.831 9.849 11.766 0.2437 -0.8696 -0.2921 17355TIP3 H1 8639 11.897 9.881 11.828 -1.4098 0.9236 0.6544 17355TIP3 H2 8640 11.880 9.828 11.687 2.1257 -1.0456 0.8652 17356TIP3 OH2 8641 8.525 7.173 11.866 0.0156 -0.9085 -0.7967 17356TIP3 H1 8642 8.475 7.232 11.809 -0.1628 -0.7366 -0.4637 17356TIP3 H2 8643 8.465 7.101 11.884 0.2564 -1.2285 -1.2579 17357TIP3 OH2 8644 8.378 11.176 2.952 -0.0066 0.2098 0.2517 17357TIP3 H1 8645 8.390 11.265 2.985 0.4325 -0.2418 1.3379 17357TIP3 H2 8646 8.370 11.122 3.030 -0.0451 -0.7428 -0.3948 17358TIP3 OH2 8647 2.788 1.741 11.407 0.7751 0.1662 -0.5250 17358TIP3 H1 8648 2.713 1.772 11.457 1.9584 0.7850 0.9493 17358TIP3 H2 8649 2.809 1.656 11.446 2.2849 1.0746 0.7521 17359TIP3 OH2 8650 3.582 7.425 4.053 1.2001 0.3803 -0.1125 17359TIP3 H1 8651 3.519 7.433 3.981 0.6592 -0.5942 0.2225 17359TIP3 H2 8652 3.598 7.515 4.081 -3.1075 0.6622 2.3778 17360TIP3 OH2 8653 8.184 10.961 3.707 0.0814 0.5976 -0.7287 17360TIP3 H1 8654 8.216 10.889 3.762 0.5947 0.5143 -1.1307 17360TIP3 H2 8655 8.252 11.028 3.713 0.1790 0.5581 -1.3130 17361TIP3 OH2 8656 6.496 5.868 11.569 -0.0070 -0.7285 0.2774 17361TIP3 H1 8657 6.423 5.867 11.631 1.0141 -1.6930 1.5315 17361TIP3 H2 8658 6.540 5.785 11.584 1.1469 -0.3174 -0.7139 17362TIP3 OH2 8659 1.260 0.540 10.777 -0.2960 0.0832 -0.1432 17362TIP3 H1 8660 1.205 0.519 10.702 -0.0137 -0.4070 -0.2149 17362TIP3 H2 8661 1.198 0.566 10.845 -0.7669 -2.1599 0.3519 17363TIP3 OH2 8662 6.556 1.965 12.971 -1.1370 0.3695 -0.0178 17363TIP3 H1 8663 6.494 1.960 12.899 -0.0187 0.5176 -1.0381 17363TIP3 H2 8664 6.635 2.003 12.931 -0.0790 -0.6939 1.0024 17364TIP3 OH2 8665 8.283 7.602 1.634 0.0999 0.0229 -0.0129 17364TIP3 H1 8666 8.229 7.662 1.686 -0.5599 1.0230 -1.7643 17364TIP3 H2 8667 8.284 7.521 1.685 -1.3056 0.6424 1.0938 17365TIP3 OH2 8668 4.726 8.773 2.050 -0.0010 0.1519 -0.3040 17365TIP3 H1 8669 4.716 8.738 2.139 -1.6376 1.7158 0.1893 17365TIP3 H2 8670 4.716 8.868 2.060 -3.2415 0.2086 -2.4578 17366TIP3 OH2 8671 4.372 2.235 3.734 -0.4703 -0.3186 -0.1037 17366TIP3 H1 8672 4.368 2.266 3.644 -1.8657 0.1416 0.0939 17366TIP3 H2 8673 4.424 2.301 3.780 -0.4358 -0.1297 -0.4097 17367TIP3 OH2 8674 4.390 5.664 9.778 -0.1387 -0.3819 -0.4058 17367TIP3 H1 8675 4.330 5.590 9.790 0.9854 -1.1983 0.3433 17367TIP3 H2 8676 4.380 5.715 9.858 0.4079 -0.7078 -0.1250 17368TIP3 OH2 8677 0.587 3.923 2.001 0.3834 0.5266 0.2773 17368TIP3 H1 8678 0.573 4.014 1.977 0.8956 0.3250 -0.8490 17368TIP3 H2 8679 0.549 3.915 2.088 -1.5071 1.2988 -0.4415 17369TIP3 OH2 8680 6.566 8.996 8.894 -0.5915 -0.2037 -0.2683 17369TIP3 H1 8681 6.514 9.052 8.951 1.0641 1.3011 -0.1436 17369TIP3 H2 8682 6.551 9.030 8.806 0.4086 0.4779 -0.1943 17370TIP3 OH2 8683 9.328 6.448 3.860 -0.9296 -0.1384 -0.0606 17370TIP3 H1 8684 9.348 6.368 3.907 -0.8924 -1.9346 -2.8958 17370TIP3 H2 8685 9.405 6.463 3.804 -2.2440 -0.0516 -1.9405 17371TIP3 OH2 8686 6.817 1.433 1.073 -0.3783 -0.0011 -0.1770 17371TIP3 H1 8687 6.730 1.407 1.044 0.0327 0.2324 -1.7276 17371TIP3 H2 8688 6.806 1.523 1.104 -0.6921 0.0302 -0.3749 17372TIP3 OH2 8689 0.678 7.998 2.530 0.3142 -0.4655 -0.0249 17372TIP3 H1 8690 0.683 8.015 2.436 -0.4016 -0.1383 -0.0084 17372TIP3 H2 8691 0.601 8.046 2.559 1.7033 1.2121 1.1218 17373TIP3 OH2 8692 0.115 2.224 12.889 -0.0428 -0.5797 -0.0891 17373TIP3 H1 8693 0.089 2.134 12.871 -0.6988 -0.1532 -1.3946 17373TIP3 H2 8694 0.081 2.275 12.815 1.5679 0.5321 -0.1273 17374TIP3 OH2 8695 8.539 10.706 9.694 -0.5238 -0.3469 -0.0708 17374TIP3 H1 8696 8.550 10.801 9.685 2.1366 -0.5507 0.2365 17374TIP3 H2 8697 8.568 10.670 9.611 -1.0057 -0.9380 0.0064 17375TIP3 OH2 8698 8.256 2.273 10.150 0.2694 0.4204 -0.2466 17375TIP3 H1 8699 8.250 2.206 10.081 -2.2516 0.6248 -0.3399 17375TIP3 H2 8700 8.308 2.231 10.219 -1.1608 -1.6977 -0.3321 17376TIP3 OH2 8701 9.915 5.912 2.278 -0.2280 0.1170 -0.6448 17376TIP3 H1 8702 9.937 5.849 2.347 1.0420 -0.6806 -1.7318 17376TIP3 H2 8703 9.875 5.859 2.209 -2.7811 1.0979 -0.0385 17377TIP3 OH2 8704 4.115 8.364 2.857 0.2641 0.4927 0.0960 17377TIP3 H1 8705 4.060 8.417 2.913 -0.7660 0.8762 -1.2156 17377TIP3 H2 8706 4.057 8.296 2.822 0.4961 1.1140 -1.5910 17378TIP3 OH2 8707 5.842 0.485 0.228 0.1372 -0.4681 0.4505 17378TIP3 H1 8708 5.882 0.567 0.256 0.4212 -0.6341 0.5331 17378TIP3 H2 8709 5.860 0.480 0.134 -0.6747 0.0090 0.2551 17379TIP3 OH2 8710 0.499 10.211 10.379 -0.1325 0.1897 -0.2395 17379TIP3 H1 8711 0.559 10.139 10.356 -1.0377 0.0292 -2.3461 17379TIP3 H2 8712 0.537 10.288 10.336 -0.6431 0.3891 -0.3407 17380TIP3 OH2 8713 3.406 5.666 4.604 -0.0159 -0.0430 0.7631 17380TIP3 H1 8714 3.313 5.690 4.597 0.5194 1.9034 -0.4219 17380TIP3 H2 8715 3.408 5.574 4.578 -1.7030 -0.3713 1.6427 17381TIP3 OH2 8716 1.257 2.644 7.893 0.5242 -0.4317 -0.0908 17381TIP3 H1 8717 1.282 2.697 7.969 0.8134 -0.2778 -0.2901 17381TIP3 H2 8718 1.334 2.646 7.836 1.1561 -2.4048 0.6180 17382TIP3 OH2 8719 3.810 6.921 12.739 -0.1833 0.1378 -0.1204 17382TIP3 H1 8720 3.818 6.923 12.835 0.3483 -1.5023 -0.1034 17382TIP3 H2 8721 3.737 6.979 12.720 -0.5606 0.1711 1.3229 17383TIP3 OH2 8722 0.843 11.328 11.290 -0.5484 0.1004 -0.1402 17383TIP3 H1 8723 0.936 11.343 11.271 0.2128 -1.6115 1.8060 17383TIP3 H2 8724 0.814 11.270 11.220 0.1065 -0.0649 -0.2858 17384TIP3 OH2 8725 11.255 8.488 0.194 -0.0317 0.3745 0.5727 17384TIP3 H1 8726 11.255 8.583 0.201 -0.2606 0.4178 0.0143 17384TIP3 H2 8727 11.173 8.460 0.233 -0.9886 0.5657 -1.2249 17385TIP3 OH2 8728 11.393 10.065 3.805 0.6643 -0.0154 -0.2882 17385TIP3 H1 8729 11.307 10.045 3.842 0.8672 -0.8710 -0.2740 17385TIP3 H2 8730 11.390 10.032 3.715 0.9618 -0.0144 -0.3007 17386TIP3 OH2 8731 1.842 9.419 1.706 0.4465 -0.1415 -0.3833 17386TIP3 H1 8732 1.760 9.441 1.749 0.5576 1.2159 -0.8127 17386TIP3 H2 8733 1.909 9.428 1.774 0.2606 -1.3537 -0.0054 17387TIP3 OH2 8734 2.001 11.012 2.454 0.2716 -0.3679 -0.2083 17387TIP3 H1 8735 2.023 10.983 2.543 -0.4254 0.3257 0.2016 17387TIP3 H2 8736 2.019 10.935 2.400 -1.8715 -1.7578 0.9048 17388TIP3 OH2 8737 8.272 9.556 3.073 -0.3333 -0.5642 -0.0512 17388TIP3 H1 8738 8.302 9.633 3.025 0.9355 -1.4289 -0.7116 17388TIP3 H2 8739 8.234 9.499 3.006 -0.1578 -1.0220 0.2287 17389TIP3 OH2 8740 4.364 6.587 9.849 -0.1914 0.3128 0.2947 17389TIP3 H1 8741 4.452 6.576 9.884 -0.4225 -0.4355 0.6681 17389TIP3 H2 8742 4.342 6.501 9.812 -0.2495 0.8582 -1.0163 17390TIP3 OH2 8743 2.095 0.833 4.779 0.4815 -0.0798 -0.2288 17390TIP3 H1 8744 2.125 0.742 4.785 1.3503 0.2441 0.5745 17390TIP3 H2 8745 2.071 0.844 4.687 2.4226 -0.5058 -0.8432 17391TIP3 OH2 8746 6.579 4.544 4.422 0.3091 -0.0058 -0.0964 17391TIP3 H1 8747 6.553 4.612 4.359 0.0825 -1.3464 -1.5254 17391TIP3 H2 8748 6.629 4.591 4.488 -0.7165 1.7168 -0.4617 17392TIP3 OH2 8749 11.446 10.743 11.847 0.3967 0.2705 -0.3245 17392TIP3 H1 8750 11.430 10.807 11.917 2.0158 0.5552 -0.1879 17392TIP3 H2 8751 11.380 10.764 11.781 0.1468 1.3259 0.2327 17393TIP3 OH2 8752 8.312 4.168 9.044 0.7845 0.2900 -0.0215 17393TIP3 H1 8753 8.302 4.090 9.100 -0.0053 -0.1572 -0.7600 17393TIP3 H2 8754 8.316 4.133 8.955 1.8294 1.0159 -0.2673 17394TIP3 OH2 8755 8.251 7.422 12.428 -0.1310 0.0704 -0.4202 17394TIP3 H1 8756 8.197 7.434 12.350 -2.0741 0.9321 0.9930 17394TIP3 H2 8757 8.192 7.439 12.501 1.8951 0.3447 1.2332 17395TIP3 OH2 8758 6.615 4.621 2.820 -0.2437 -0.0399 -0.4334 17395TIP3 H1 8759 6.609 4.711 2.852 1.8359 0.0431 -0.1159 17395TIP3 H2 8760 6.661 4.628 2.736 0.5907 -0.8288 -0.0676 17396TIP3 OH2 8761 0.268 7.612 2.713 -0.1963 0.0723 -0.6424 17396TIP3 H1 8762 0.337 7.662 2.669 -1.0706 2.1149 0.1804 17396TIP3 H2 8763 0.277 7.635 2.806 -0.0894 -2.0459 -0.0673 17397TIP3 OH2 8764 2.685 5.932 0.193 -0.3264 -0.4240 -0.7785 17397TIP3 H1 8765 2.779 5.932 0.175 0.1097 -0.8350 1.2328 17397TIP3 H2 8766 2.644 5.942 0.107 1.5568 1.9739 -1.5196 17398TIP3 OH2 8767 5.769 5.517 0.746 0.1196 -0.3105 -0.9625 17398TIP3 H1 8768 5.771 5.611 0.762 1.0363 -0.7245 2.0001 17398TIP3 H2 8769 5.854 5.498 0.704 0.9539 -0.0638 0.5405 17399TIP3 OH2 8770 10.560 6.692 10.629 -0.1670 1.2039 0.0300 17399TIP3 H1 8771 10.515 6.635 10.567 -1.6359 2.6853 -0.3555 17399TIP3 H2 8772 10.640 6.719 10.583 0.8661 -0.9480 0.4612 17400TIP3 OH2 8773 2.319 2.612 1.479 -0.6762 -0.3858 -0.0803 17400TIP3 H1 8774 2.355 2.597 1.566 0.2060 -0.3292 -0.4228 17400TIP3 H2 8775 2.323 2.707 1.467 1.1750 -0.5349 -0.9721 17401TIP3 OH2 8776 4.720 2.357 11.387 -0.5761 0.2852 -0.2883 17401TIP3 H1 8777 4.760 2.291 11.444 0.7236 0.1021 -1.3659 17401TIP3 H2 8778 4.679 2.307 11.317 -0.6116 0.5734 -0.4768 17402TIP3 OH2 8779 0.203 0.836 11.201 0.5131 -0.0710 0.3501 17402TIP3 H1 8780 0.115 0.798 11.197 0.8243 -1.2653 3.1719 17402TIP3 H2 8781 0.248 0.798 11.125 -1.3834 0.7172 -1.2769 17403TIP3 OH2 8782 6.769 7.781 12.150 -0.1938 -0.0625 -0.2858 17403TIP3 H1 8783 6.688 7.746 12.113 0.2061 1.4206 -2.8495 17403TIP3 H2 8784 6.774 7.744 12.238 -2.2357 -2.3676 -1.0290 17404TIP3 OH2 8785 3.816 1.552 11.386 0.4907 -0.2480 -0.3039 17404TIP3 H1 8786 3.730 1.575 11.422 -0.1952 -1.0472 -1.3717 17404TIP3 H2 8787 3.827 1.459 11.409 1.4750 0.0596 0.5728 17405TIP3 OH2 8788 0.948 2.699 9.359 0.6130 -0.1067 -0.5607 17405TIP3 H1 8789 0.965 2.668 9.448 -1.9538 -0.7025 -0.2138 17405TIP3 H2 8790 0.976 2.791 9.361 1.0561 -0.2415 0.7039 17406TIP3 OH2 8791 9.949 3.062 2.679 0.2976 -0.6238 0.3861 17406TIP3 H1 8792 9.969 3.155 2.671 0.3794 -0.5467 1.4387 17406TIP3 H2 8793 9.927 3.035 2.589 0.5025 0.3457 0.0302 17407TIP3 OH2 8794 1.984 6.671 9.592 0.1265 -0.2138 0.2831 17407TIP3 H1 8795 1.942 6.703 9.672 0.6238 -1.4308 1.0579 17407TIP3 H2 8796 2.077 6.671 9.613 0.2011 -1.2838 -0.0089 17408TIP3 OH2 8797 10.486 1.636 1.467 0.7207 0.4890 0.1724 17408TIP3 H1 8798 10.433 1.574 1.518 0.9040 0.1505 -0.0456 17408TIP3 H2 8799 10.430 1.659 1.393 0.1440 1.5883 0.9231 17409TIP3 OH2 8800 7.592 10.166 12.523 -0.4270 0.2416 -0.5086 17409TIP3 H1 8801 7.540 10.114 12.462 -2.0008 0.8377 0.2751 17409TIP3 H2 8802 7.548 10.156 12.607 2.4820 -1.7158 0.9466 17410TIP3 OH2 8803 2.584 8.183 3.491 0.8384 1.0049 0.5245 17410TIP3 H1 8804 2.497 8.155 3.522 0.3811 2.1942 0.3513 17410TIP3 H2 8805 2.637 8.188 3.570 0.6296 0.7161 0.6874 17411TIP3 OH2 8806 8.426 10.712 8.432 0.1612 -0.4907 0.7438 17411TIP3 H1 8807 8.383 10.796 8.450 0.3895 0.2999 -2.0238 17411TIP3 H2 8808 8.359 10.647 8.451 -1.5383 0.5919 -1.1430 17412TIP3 OH2 8809 8.852 4.339 3.966 -0.7688 -0.1085 0.0235 17412TIP3 H1 8810 8.926 4.325 3.906 -0.1554 0.0131 0.7327 17412TIP3 H2 8811 8.860 4.430 3.993 -0.6229 -0.3546 0.8280 17413TIP3 OH2 8812 2.912 4.801 11.817 0.4077 -0.6314 0.1969 17413TIP3 H1 8813 2.887 4.709 11.822 -3.6474 0.2876 0.4606 17413TIP3 H2 8814 2.858 4.837 11.746 0.9965 1.7607 0.8567 17414TIP3 OH2 8815 2.280 5.973 0.186 0.5804 0.0331 0.7783 17414TIP3 H1 8816 2.338 6.037 0.146 -0.5521 0.8104 0.3435 17414TIP3 H2 8817 2.219 5.948 0.117 -0.0779 -0.1990 1.4258 17415TIP3 OH2 8818 3.047 1.226 0.341 0.6950 0.4308 0.4689 17415TIP3 H1 8819 3.107 1.153 0.322 1.0220 1.1364 -1.4230 17415TIP3 H2 8820 2.961 1.192 0.315 0.9490 0.9174 -1.1282 17416TIP3 OH2 8821 8.579 7.694 10.242 -0.5369 0.0439 -0.5168 17416TIP3 H1 8822 8.624 7.779 10.237 0.0160 -0.1910 0.3405 17416TIP3 H2 8823 8.512 7.707 10.308 -0.9280 0.0199 -0.9044 17417TIP3 OH2 8824 9.122 3.559 11.268 -0.2425 -1.0576 0.3596 17417TIP3 H1 8825 9.082 3.511 11.341 -1.6459 -0.3064 0.1338 17417TIP3 H2 8826 9.087 3.515 11.189 -0.5534 -0.4652 0.1578 17418TIP3 OH2 8827 10.146 4.284 12.121 -0.5319 -0.6015 -0.3515 17418TIP3 H1 8828 10.187 4.220 12.063 3.2959 -2.0206 3.3750 17418TIP3 H2 8829 10.214 4.349 12.137 -1.9637 0.6198 1.2257 17419TIP3 OH2 8830 3.086 2.872 2.526 0.2723 0.4953 -0.6103 17419TIP3 H1 8831 3.119 2.864 2.615 0.1718 2.9429 -0.2792 17419TIP3 H2 8832 3.082 2.967 2.510 -0.2597 0.1409 -3.0102 17420TIP3 OH2 8833 6.393 11.058 12.070 0.3525 -0.3957 -0.5851 17420TIP3 H1 8834 6.311 11.019 12.101 0.5264 -0.4959 -0.2368 17420TIP3 H2 8835 6.452 10.983 12.059 0.7991 -0.2193 0.4261 17421TIP3 OH2 8836 10.623 1.596 9.126 0.1694 0.0454 -0.1014 17421TIP3 H1 8837 10.704 1.552 9.101 0.2633 -0.4498 0.9952 17421TIP3 H2 8838 10.651 1.663 9.190 -0.2494 0.0367 0.0963 17422TIP3 OH2 8839 6.089 10.634 0.298 -0.0639 0.6118 0.2703 17422TIP3 H1 8840 6.180 10.665 0.300 -0.3085 1.3686 1.5000 17422TIP3 H2 8841 6.090 10.557 0.242 1.0667 1.4378 -0.8908 17423TIP3 OH2 8842 6.205 2.753 4.456 -0.2508 0.0630 -0.4602 17423TIP3 H1 8843 6.253 2.806 4.519 -0.2518 0.9877 -1.2286 17423TIP3 H2 8844 6.114 2.784 4.463 -0.3707 -0.2832 -0.4574 17424TIP3 OH2 8845 5.517 4.788 0.892 1.4485 0.2752 -0.4293 17424TIP3 H1 8846 5.570 4.844 0.949 -0.3763 -0.8029 2.6010 17424TIP3 H2 8847 5.435 4.836 0.881 1.7520 0.4460 -2.2514 17425TIP3 OH2 8848 2.272 11.703 0.968 0.1522 -0.5628 0.5211 17425TIP3 H1 8849 2.340 11.687 0.903 -0.5379 0.7916 -0.5945 17425TIP3 H2 8850 2.288 11.792 0.998 0.8722 -1.3921 2.7788 17426TIP3 OH2 8851 10.666 9.213 11.374 0.3733 -0.1207 0.1757 17426TIP3 H1 8852 10.633 9.159 11.446 -0.9318 -2.8720 -2.2913 17426TIP3 H2 8853 10.759 9.189 11.367 0.0727 -1.2295 -0.1704 17427TIP3 OH2 8854 10.593 3.545 1.607 0.0526 0.0707 0.0907 17427TIP3 H1 8855 10.667 3.530 1.665 0.1447 0.3096 0.0340 17427TIP3 H2 8856 10.628 3.533 1.519 -0.0651 -0.1916 0.0769 17428TIP3 OH2 8857 8.750 7.316 0.450 0.3899 -0.1516 -0.4327 17428TIP3 H1 8858 8.831 7.364 0.468 0.4510 -0.5806 0.4945 17428TIP3 H2 8859 8.761 7.282 0.362 1.5684 -0.8870 -0.0189 17429TIP3 OH2 8860 9.998 7.587 2.460 -0.1111 0.1645 0.1421 17429TIP3 H1 8861 10.048 7.505 2.456 -1.0287 -0.3760 -0.3986 17429TIP3 H2 8862 9.919 7.565 2.508 0.2500 1.0868 1.2184 17430TIP3 OH2 8863 8.951 3.741 2.767 -0.4133 -0.2705 0.3023 17430TIP3 H1 8864 9.038 3.769 2.739 -0.3112 -1.3805 -0.5758 17430TIP3 H2 8865 8.966 3.657 2.811 -0.6862 0.9549 2.9190 17431TIP3 OH2 8866 4.224 2.371 8.967 -0.1911 0.1436 -0.1361 17431TIP3 H1 8867 4.217 2.416 9.051 1.1386 -1.3387 0.8143 17431TIP3 H2 8868 4.145 2.396 8.920 -0.5140 1.7579 1.1726 17432TIP3 OH2 8869 11.236 0.681 4.025 -0.0884 -0.3866 0.2309 17432TIP3 H1 8870 11.317 0.727 4.002 1.0499 -1.3024 2.1662 17432TIP3 H2 8871 11.217 0.626 3.948 1.8586 -1.0984 0.1980 17433TIP3 OH2 8872 8.639 7.753 9.172 -0.0719 0.2769 -0.6019 17433TIP3 H1 8873 8.554 7.773 9.211 -0.4428 0.0935 -1.3012 17433TIP3 H2 8874 8.702 7.796 9.229 -0.5679 -0.3898 0.4747 17434TIP3 OH2 8875 4.740 2.804 1.521 -0.6798 -0.0504 0.0186 17434TIP3 H1 8876 4.749 2.888 1.476 -1.8728 -0.2743 -0.7006 17434TIP3 H2 8877 4.668 2.817 1.582 -1.7357 -0.8680 -0.9906 17435TIP3 OH2 8878 2.614 7.848 9.127 0.3327 -0.1414 -0.7274 17435TIP3 H1 8879 2.658 7.868 9.209 1.4274 -1.2093 -1.0284 17435TIP3 H2 8880 2.557 7.923 9.111 2.0584 1.3181 -0.3124 17436TIP3 OH2 8881 6.378 11.199 2.009 -0.5223 -0.3383 0.2576 17436TIP3 H1 8882 6.428 11.134 2.059 0.1741 0.0015 0.0098 17436TIP3 H2 8883 6.399 11.181 1.918 -0.1259 0.3881 0.1965 17437TIP3 OH2 8884 9.793 1.379 1.683 -0.4272 -0.0830 -0.0586 17437TIP3 H1 8885 9.735 1.350 1.754 0.2981 1.0444 1.0532 17437TIP3 H2 8886 9.742 1.444 1.635 -0.3744 0.3449 0.4505 17438TIP3 OH2 8887 9.210 8.676 3.762 -0.0895 -0.0608 0.0057 17438TIP3 H1 8888 9.228 8.752 3.816 -1.1554 -0.2864 0.7274 17438TIP3 H2 8889 9.126 8.695 3.721 -0.6806 -1.0739 0.6778 17439TIP3 OH2 8890 4.425 4.062 10.872 0.0894 -0.3173 0.0463 17439TIP3 H1 8891 4.464 3.975 10.864 0.8640 -0.3501 2.9551 17439TIP3 H2 8892 4.500 4.122 10.870 -0.4479 0.3826 -2.0840 17440TIP3 OH2 8893 9.669 1.876 8.118 0.4942 -0.6634 0.1099 17440TIP3 H1 8894 9.628 1.891 8.203 -1.5825 -1.5889 -0.6633 17440TIP3 H2 8895 9.646 1.953 8.067 2.0986 0.0935 0.4510 17441TIP3 OH2 8896 9.781 3.074 0.681 0.4750 -0.6328 -0.4454 17441TIP3 H1 8897 9.792 3.009 0.751 -1.4756 -0.9304 -0.3405 17441TIP3 H2 8898 9.851 3.055 0.619 0.1515 -2.6636 -0.2547 17442TIP3 OH2 8899 4.571 7.612 9.609 -0.1536 0.5413 -0.2278 17442TIP3 H1 8900 4.621 7.646 9.683 -0.5775 0.1446 0.2498 17442TIP3 H2 8901 4.618 7.643 9.532 1.3980 -0.6273 0.1936 17443TIP3 OH2 8902 11.205 3.784 9.059 0.3764 -0.4381 0.0287 17443TIP3 H1 8903 11.291 3.811 9.092 -0.3238 -0.7917 2.3613 17443TIP3 H2 8904 11.151 3.777 9.138 -1.0276 -2.9906 -1.0497 17444TIP3 OH2 8905 7.984 3.902 3.354 0.2896 0.2380 0.2675 17444TIP3 H1 8906 7.992 3.989 3.315 -0.4725 0.1095 -0.2095 17444TIP3 H2 8907 8.052 3.899 3.421 0.0860 1.3267 0.5356 17445TIP3 OH2 8908 3.935 10.829 3.899 -0.3973 0.3114 0.0661 17445TIP3 H1 8909 3.968 10.744 3.928 -2.2879 -0.5507 -0.1218 17445TIP3 H2 8910 3.951 10.829 3.804 -0.1807 0.2748 0.1013 17446TIP3 OH2 8911 4.715 7.878 0.065 0.4083 0.0464 0.1442 17446TIP3 H1 8912 4.717 7.809 0.131 -0.3044 -1.6767 -1.5383 17446TIP3 H2 8913 4.680 7.955 0.111 -0.2101 -1.1329 1.7191 17447TIP3 OH2 8914 3.732 8.161 12.590 0.0574 1.1486 0.5169 17447TIP3 H1 8915 3.699 8.102 12.522 0.2908 1.6731 -0.0651 17447TIP3 H2 8916 3.761 8.103 12.660 0.3959 0.5603 -0.0928 17448TIP3 OH2 8917 10.044 10.332 9.736 -0.0227 -0.3277 -0.3148 17448TIP3 H1 8918 10.116 10.350 9.676 -0.3561 1.2916 -0.2781 17448TIP3 H2 8919 10.059 10.243 9.765 1.5168 -0.2994 -0.9218 17449TIP3 OH2 8920 10.974 4.479 2.185 -0.2561 -0.2456 -0.3038 17449TIP3 H1 8921 11.003 4.391 2.160 0.4772 -0.2919 0.6542 17449TIP3 H2 8922 10.881 4.471 2.201 -0.2062 -0.8255 -0.3034 17450TIP3 OH2 8923 9.350 6.126 0.646 -0.3588 0.3418 0.0372 17450TIP3 H1 8924 9.378 6.057 0.586 -0.8957 -2.3243 2.6121 17450TIP3 H2 8925 9.264 6.152 0.613 0.2820 0.5717 -1.5550 17451TIP3 OH2 8926 4.585 10.467 10.738 0.0681 0.2341 0.6021 17451TIP3 H1 8927 4.511 10.513 10.777 -0.7072 -0.2578 -0.2337 17451TIP3 H2 8928 4.661 10.501 10.783 -0.6071 1.2925 0.9840 17452TIP3 OH2 8929 1.023 7.811 12.848 0.4694 -0.0374 -0.2851 17452TIP3 H1 8930 0.966 7.876 12.890 -0.4970 -0.3964 -1.0025 17452TIP3 H2 8931 1.003 7.729 12.895 -0.7907 -0.4910 -1.5468 17453TIP3 OH2 8932 5.451 3.620 0.296 -0.7285 0.1688 0.3959 17453TIP3 H1 8933 5.449 3.624 0.200 -1.6741 -0.8086 0.3610 17453TIP3 H2 8934 5.365 3.587 0.321 0.2972 -1.9809 1.4392 17454TIP3 OH2 8935 6.304 6.391 3.041 -0.0692 -0.5549 -0.2758 17454TIP3 H1 8936 6.366 6.463 3.038 -0.4443 -0.1278 1.3067 17454TIP3 H2 8937 6.350 6.318 3.000 1.4822 -0.2413 0.8184 17455TIP3 OH2 8938 0.190 6.632 0.388 0.5715 -0.1748 -0.0543 17455TIP3 H1 8939 0.253 6.574 0.345 -0.8355 -1.0623 -1.0338 17455TIP3 H2 8940 0.108 6.582 0.388 0.4158 -0.1696 3.6126 17456TIP3 OH2 8941 2.062 1.186 11.339 0.0912 0.4185 -0.0963 17456TIP3 H1 8942 2.061 1.189 11.435 0.5702 2.3888 -0.1091 17456TIP3 H2 8943 2.141 1.136 11.318 0.4945 0.7580 0.5490 17457TIP3 OH2 8944 4.493 4.521 12.146 -0.0504 -0.0569 0.2430 17457TIP3 H1 8945 4.583 4.554 12.156 0.5827 -1.4597 -0.4877 17457TIP3 H2 8946 4.479 4.521 12.051 -0.7005 -0.1736 0.3397 17458TIP3 OH2 8947 10.394 5.554 2.894 -0.5497 0.1938 -0.6498 17458TIP3 H1 8948 10.401 5.510 2.978 2.1967 -0.5209 -1.1463 17458TIP3 H2 8949 10.391 5.647 2.915 1.0960 0.0771 0.2646 17459TIP3 OH2 8950 10.746 7.377 7.917 0.2095 -0.4114 0.3480 17459TIP3 H1 8951 10.787 7.386 8.003 0.8040 -1.3866 0.1703 17459TIP3 H2 8952 10.755 7.285 7.895 -1.8326 -0.6149 0.1683 17460TIP3 OH2 8953 8.388 2.320 9.341 -0.3937 -0.1405 0.4045 17460TIP3 H1 8954 8.463 2.294 9.288 0.7575 -0.9863 2.3254 17460TIP3 H2 8955 8.420 2.392 9.395 -0.5773 -1.1585 1.9672 17461TIP3 OH2 8956 11.256 0.235 10.819 0.4527 0.2081 -0.0458 17461TIP3 H1 8957 11.203 0.221 10.741 1.5960 -0.7084 -0.6726 17461TIP3 H2 8958 11.213 0.182 10.887 1.0963 -1.3236 -0.7974 17462TIP3 OH2 8959 0.856 4.210 8.329 -0.9346 0.1998 0.3008 17462TIP3 H1 8960 0.944 4.186 8.301 -0.2746 0.9702 1.6363 17462TIP3 H2 8961 0.804 4.210 8.248 0.6776 1.4463 -0.8052 17463TIP3 OH2 8962 3.573 5.863 4.074 -0.0482 0.3007 -0.0086 17463TIP3 H1 8963 3.551 5.816 4.154 -1.7898 2.0475 0.6374 17463TIP3 H2 8964 3.663 5.892 4.086 0.7686 -2.0163 -0.0688 17464TIP3 OH2 8965 9.735 11.187 10.983 0.0665 -0.1614 0.2121 17464TIP3 H1 8966 9.780 11.174 10.899 1.4701 0.3499 0.8508 17464TIP3 H2 8967 9.673 11.257 10.967 0.4553 0.0567 -0.3548 17465TIP3 OH2 8968 2.300 9.258 0.594 -0.0169 -0.2219 -0.7241 17465TIP3 H1 8969 2.310 9.173 0.637 2.6148 0.3407 -0.0748 17465TIP3 H2 8970 2.290 9.321 0.666 0.4252 0.2662 -1.0767 17466TIP3 OH2 8971 2.816 5.540 11.469 -0.4178 -0.1632 0.6455 17466TIP3 H1 8972 2.856 5.484 11.536 -0.5449 2.6618 3.3476 17466TIP3 H2 8973 2.891 5.585 11.429 -0.4983 0.5818 1.3060 17467TIP3 OH2 8974 2.982 4.170 0.147 0.0199 0.1145 -0.0610 17467TIP3 H1 8975 2.901 4.205 0.184 0.2828 1.2851 -0.5545 17467TIP3 H2 8976 2.976 4.189 0.054 0.7656 -0.0072 -0.1367 17468TIP3 OH2 8977 11.462 3.742 9.184 -0.0139 -0.4332 -0.1986 17468TIP3 H1 8978 11.529 3.801 9.219 -1.6283 1.9028 -0.8196 17468TIP3 H2 8979 11.434 3.690 9.259 0.5191 0.5294 0.6970 17469TIP3 OH2 8980 1.729 5.934 0.938 -0.2815 -0.3987 0.3295 17469TIP3 H1 8981 1.782 5.901 1.010 -0.7869 0.0326 0.9111 17469TIP3 H2 8982 1.657 5.871 0.932 0.3212 -1.0326 -0.5155 17470TIP3 OH2 8983 5.672 6.324 9.904 0.0172 -0.5149 -0.0424 17470TIP3 H1 8984 5.698 6.371 9.824 -1.1614 -1.7445 -1.1992 17470TIP3 H2 8985 5.583 6.294 9.886 -0.9548 0.6269 2.4437 17471TIP3 OH2 8986 7.112 1.265 0.841 -0.2402 1.3513 0.2455 17471TIP3 H1 8987 7.095 1.270 0.935 -0.6585 0.5526 0.2245 17471TIP3 H2 8988 7.190 1.319 0.827 1.9909 -1.2193 1.6230 17472TIP3 OH2 8989 11.015 0.566 11.934 0.4723 -0.0851 -0.1104 17472TIP3 H1 8990 11.051 0.477 11.938 0.5881 -0.0793 -0.9727 17472TIP3 H2 8991 11.001 0.582 11.841 3.5729 2.0696 -0.3489 17473TIP3 OH2 8992 7.886 10.436 1.245 -0.4265 -0.3888 -0.1474 17473TIP3 H1 8993 7.954 10.495 1.278 -1.8391 -0.2403 2.8469 17473TIP3 H2 8994 7.836 10.490 1.183 -1.7638 1.7852 2.5858 17474TIP3 OH2 8995 5.818 9.541 11.238 -0.0924 0.0491 0.1873 17474TIP3 H1 8996 5.877 9.615 11.226 -0.8569 0.3804 -2.0661 17474TIP3 H2 8997 5.859 9.488 11.306 1.0968 1.9014 0.9920 17475TIP3 OH2 8998 5.346 6.067 10.020 0.5466 0.1783 0.0482 17475TIP3 H1 8999 5.345 6.013 9.941 1.0540 1.0805 -0.5957 17475TIP3 H2 9000 5.283 6.025 10.078 -0.3294 -0.1321 -1.0768 17476TIP3 OH2 9001 3.996 2.711 10.904 -0.2924 -0.2469 0.2364 17476TIP3 H1 9002 3.938 2.757 10.964 0.3452 -1.1499 1.5889 17476TIP3 H2 9003 4.019 2.630 10.950 0.0501 -1.0746 -1.3188 17477TIP3 OH2 9004 7.955 8.493 0.036 -0.1755 -0.3538 -0.3642 17477TIP3 H1 9005 7.978 8.488 -0.057 0.1261 -0.0406 -0.3076 17477TIP3 H2 9006 7.996 8.574 0.066 0.1007 -0.6790 0.1452 17478TIP3 OH2 9007 3.190 9.065 8.551 0.0299 0.2111 0.4397 17478TIP3 H1 9008 3.101 9.097 8.543 0.8250 2.3945 -0.3100 17478TIP3 H2 9009 3.234 9.129 8.607 1.6613 0.4645 -1.0269 17479TIP3 OH2 9010 10.992 1.658 11.103 0.2274 -0.5689 0.2436 17479TIP3 H1 9011 11.073 1.709 11.103 -0.2878 0.3486 1.9815 17479TIP3 H2 9012 11.021 1.567 11.117 0.9808 -0.2514 0.8463 17480TIP3 OH2 9013 5.611 8.614 0.402 0.3434 -0.3511 0.4797 17480TIP3 H1 9014 5.529 8.663 0.391 0.1603 -0.6982 0.2420 17480TIP3 H2 9015 5.639 8.633 0.491 -0.0801 -0.3489 0.6159 17481TIP3 OH2 9016 8.970 1.008 2.013 -0.3077 0.1926 -0.0020 17481TIP3 H1 9017 9.002 0.932 1.963 1.0391 -1.2341 2.8019 17481TIP3 H2 9018 8.980 1.081 1.953 2.5971 -1.1669 -1.4316 17482TIP3 OH2 9019 6.021 2.363 12.418 0.1617 0.4627 -0.5989 17482TIP3 H1 9020 6.093 2.416 12.452 0.2187 -0.0523 0.1046 17482TIP3 H2 9021 5.967 2.425 12.369 -0.6409 1.5391 1.5231 17483TIP3 OH2 9022 1.924 9.588 3.143 0.0333 0.0711 -0.0422 17483TIP3 H1 9023 1.863 9.554 3.078 0.2745 0.9030 -0.7301 17483TIP3 H2 9024 1.891 9.556 3.227 0.6466 -2.4186 -0.6887 17484TIP3 OH2 9025 5.380 10.989 3.287 -0.4296 -0.0325 -0.3800 17484TIP3 H1 9026 5.369 11.041 3.208 -0.4378 1.9979 0.8888 17484TIP3 H2 9027 5.394 11.053 3.357 -4.6967 -1.3443 2.0921 17485TIP3 OH2 9028 6.959 6.794 2.692 0.3979 -1.2290 -0.5290 17485TIP3 H1 9029 7.050 6.769 2.709 0.5475 -0.7973 -0.6956 17485TIP3 H2 9030 6.948 6.879 2.733 0.6593 -0.3444 -2.2113 17486TIP3 OH2 9031 4.773 4.978 12.181 0.0133 -0.5826 0.3598 17486TIP3 H1 9032 4.836 4.909 12.162 -0.1971 -0.7155 0.1445 17486TIP3 H2 9033 4.760 5.022 12.097 1.1623 0.5847 0.7491 17487TIP3 OH2 9034 1.303 5.701 11.687 -0.5899 0.0731 0.1053 17487TIP3 H1 9035 1.367 5.760 11.726 0.8379 -0.9423 -0.6232 17487TIP3 H2 9036 1.232 5.696 11.751 1.4010 -1.1013 2.3557 17488TIP3 OH2 9037 4.649 1.815 1.677 -0.5347 -0.2527 0.0940 17488TIP3 H1 9038 4.592 1.822 1.600 0.8528 -1.0017 -1.0408 17488TIP3 H2 9039 4.627 1.730 1.715 -1.4390 0.2488 0.7461 17489TIP3 OH2 9040 8.899 7.817 3.870 0.0356 0.7416 0.3567 17489TIP3 H1 9041 8.849 7.741 3.902 0.5176 0.2889 0.0480 17489TIP3 H2 9042 8.843 7.853 3.801 0.3648 -0.0922 -0.3667 17490TIP3 OH2 9043 4.488 10.192 10.572 -0.6696 0.3038 -0.6709 17490TIP3 H1 9044 4.580 10.211 10.591 -0.8551 4.2742 -2.5521 17490TIP3 H2 9045 4.439 10.239 10.640 -1.3268 -0.8981 -0.2937 17491TIP3 OH2 9046 5.334 1.935 11.235 0.1591 -0.2381 0.1261 17491TIP3 H1 9047 5.295 1.942 11.148 0.2433 0.0696 0.1122 17491TIP3 H2 9048 5.260 1.926 11.294 0.1265 -1.6713 -0.0777 17492TIP3 OH2 9049 0.621 0.609 10.179 -0.0399 -0.1649 -0.1850 17492TIP3 H1 9050 0.715 0.615 10.165 -0.2091 -0.1247 -1.3626 17492TIP3 H2 9051 0.593 0.534 10.126 -0.7517 0.1715 -0.3007 17493TIP3 OH2 9052 5.780 2.435 2.896 1.0689 -0.6195 -0.1546 17493TIP3 H1 9053 5.850 2.491 2.862 1.1685 -0.4880 0.2628 17493TIP3 H2 9054 5.792 2.352 2.850 2.1398 -0.9427 0.6603 17494TIP3 OH2 9055 7.391 2.067 1.822 0.2020 0.3221 -0.0389 17494TIP3 H1 9056 7.448 2.133 1.782 -0.5141 -0.1674 -1.9711 17494TIP3 H2 9057 7.349 2.023 1.748 0.3233 -2.0324 1.1879 17495TIP3 OH2 9058 10.038 8.865 3.211 0.4359 0.1656 -0.0539 17495TIP3 H1 9059 10.048 8.813 3.132 2.8248 -1.1532 1.0076 17495TIP3 H2 9060 9.988 8.809 3.271 1.0902 -0.0187 0.3291 17496TIP3 OH2 9061 11.140 0.567 2.220 -0.0397 0.2339 0.0598 17496TIP3 H1 9062 11.202 0.640 2.214 -0.9331 0.9414 -1.1508 17496TIP3 H2 9063 11.135 0.533 2.131 -1.4029 0.2198 0.1160 17497TIP3 OH2 9064 3.035 5.651 1.959 -0.5922 0.0753 -0.0376 17497TIP3 H1 9065 3.090 5.674 2.034 0.3482 -3.0646 0.3553 17497TIP3 H2 9066 3.096 5.637 1.887 -1.1676 -0.3676 -0.4499 17498TIP3 OH2 9067 9.412 4.237 9.083 0.0599 -0.6694 0.7571 17498TIP3 H1 9068 9.324 4.237 9.122 0.0571 -1.3794 0.7672 17498TIP3 H2 9069 9.430 4.145 9.066 0.5310 -0.4648 0.1210 17499TIP3 OH2 9070 1.809 4.081 8.432 0.2355 -0.2238 0.3562 17499TIP3 H1 9071 1.856 4.094 8.349 -2.2118 -0.5223 -1.1863 17499TIP3 H2 9072 1.793 3.987 8.435 -0.4167 -0.1019 0.7445 17500TIP3 OH2 9073 1.082 2.537 11.803 -0.5091 -0.0110 0.5945 17500TIP3 H1 9074 1.080 2.630 11.781 -0.3663 -0.6866 -2.7427 17500TIP3 H2 9075 1.131 2.533 11.885 0.9237 2.7366 -0.0146 17501TIP3 OH2 9076 11.046 9.109 10.664 0.0444 0.8585 -0.8111 17501TIP3 H1 9077 10.965 9.101 10.615 0.7209 -1.6473 -1.6609 17501TIP3 H2 9078 11.021 9.155 10.745 -1.5578 2.8360 -2.3227 17502TIP3 OH2 9079 8.980 10.588 12.056 0.4519 -0.0097 -0.3490 17502TIP3 H1 9080 8.913 10.545 12.110 2.8153 -0.7227 2.1966 17502TIP3 H2 9081 8.990 10.531 11.980 -0.6422 -0.7754 0.0559 17503TIP3 OH2 9082 2.970 10.646 8.215 0.0940 0.5366 0.5960 17503TIP3 H1 9083 2.963 10.690 8.300 0.3784 -0.1157 0.9633 17503TIP3 H2 9084 3.064 10.638 8.200 0.0469 1.2266 -0.0874 17504TIP3 OH2 9085 11.463 8.901 2.846 -0.6044 -0.5232 -0.1926 17504TIP3 H1 9086 11.512 8.858 2.916 1.2469 1.2542 -0.3185 17504TIP3 H2 9087 11.421 8.975 2.889 -0.9448 -0.4488 -0.6476 17505TIP3 OH2 9088 6.759 1.359 11.094 -0.2908 0.4229 -0.1451 17505TIP3 H1 9089 6.664 1.354 11.082 -0.1225 0.6326 -1.9044 17505TIP3 H2 9090 6.778 1.452 11.092 0.0221 0.3528 -0.5595 17506TIP3 OH2 9091 5.580 7.522 4.014 -0.0851 -0.7564 -0.1614 17506TIP3 H1 9092 5.554 7.431 4.002 1.2285 -0.8667 -2.5774 17506TIP3 H2 9093 5.589 7.531 4.109 -3.0208 -2.2850 0.4096 17507TIP3 OH2 9094 4.368 10.181 4.652 0.0199 0.2077 0.5031 17507TIP3 H1 9095 4.435 10.238 4.689 1.7344 -1.7179 0.5350 17507TIP3 H2 9096 4.364 10.205 4.560 1.3340 -0.1350 0.3334 17508TIP3 OH2 9097 2.020 8.136 2.297 -0.5660 -0.0683 -0.1817 17508TIP3 H1 9098 2.044 8.163 2.208 -0.5897 0.1159 -0.1313 17508TIP3 H2 9099 2.001 8.217 2.343 2.6554 0.1723 0.9606 17509TIP3 OH2 9100 4.348 0.863 8.939 -0.6596 0.0024 -0.1017 17509TIP3 H1 9101 4.341 0.953 8.971 -1.0350 0.3586 -1.1695 17509TIP3 H2 9102 4.437 0.836 8.962 -0.6296 0.5424 0.4516 17510TIP3 OH2 9103 3.180 2.750 7.867 0.4113 -0.2716 -0.1239 17510TIP3 H1 9104 3.113 2.682 7.858 0.8886 -0.9578 1.2543 17510TIP3 H2 9105 3.261 2.709 7.839 0.4043 0.3204 -1.0491 17511TIP3 OH2 9106 1.904 11.407 11.457 0.1462 -0.2889 0.1027 17511TIP3 H1 9107 1.938 11.319 11.474 -0.2311 -0.1753 1.5912 17511TIP3 H2 9108 1.979 11.456 11.425 1.5530 0.0109 3.4752 17512TIP3 OH2 9109 6.805 8.447 3.359 -0.0296 -0.5207 -0.1122 17512TIP3 H1 9110 6.780 8.476 3.447 -0.1090 -0.0705 -0.2779 17512TIP3 H2 9111 6.867 8.514 3.329 1.5719 -1.7291 0.3824 17513TIP3 OH2 9112 10.521 10.162 0.929 0.5475 -0.0114 0.3470 17513TIP3 H1 9113 10.570 10.123 1.002 0.0281 0.5282 0.9963 17513TIP3 H2 9114 10.429 10.141 0.948 0.4317 -0.1048 -0.3004 17514TIP3 OH2 9115 11.852 6.924 3.848 -0.1154 0.4366 1.3186 17514TIP3 H1 9116 11.811 7.006 3.821 0.1526 0.3776 0.7087 17514TIP3 H2 9117 11.901 6.896 3.771 -1.2492 -0.9682 1.0627 17515TIP3 OH2 9118 8.132 7.526 11.175 0.3950 -0.5430 0.1557 17515TIP3 H1 9119 8.147 7.437 11.144 -0.9841 -0.5018 -0.7050 17515TIP3 H2 9120 8.047 7.523 11.219 0.4004 0.3116 0.2472 17516TIP3 OH2 9121 6.828 6.250 3.533 0.9894 -0.1073 0.3611 17516TIP3 H1 9122 6.746 6.294 3.511 0.9036 -0.0610 0.7720 17516TIP3 H2 9123 6.886 6.271 3.460 1.1811 1.3067 0.8818 17517TIP3 OH2 9124 10.095 0.650 11.721 -0.2187 -0.2648 -0.1018 17517TIP3 H1 9125 10.182 0.679 11.693 -1.1166 0.7725 -2.0573 17517TIP3 H2 9126 10.104 0.632 11.814 1.6001 1.7798 0.1880 17518TIP3 OH2 9127 0.874 10.553 0.817 0.1173 -0.8473 -0.0556 17518TIP3 H1 9128 0.952 10.537 0.870 -0.3894 -1.5392 0.5151 17518TIP3 H2 9129 0.844 10.640 0.844 -0.3889 -1.3728 1.1618 17519TIP3 OH2 9130 6.057 8.096 2.285 0.2387 0.1400 0.0817 17519TIP3 H1 9131 6.041 8.014 2.239 0.1827 -0.1830 0.6698 17519TIP3 H2 9132 6.029 8.080 2.375 3.6333 -0.4371 1.1644 17520TIP3 OH2 9133 4.814 0.263 0.971 0.2442 -0.2958 -0.1824 17520TIP3 H1 9134 4.888 0.299 1.021 0.2882 1.2357 -1.2880 17520TIP3 H2 9135 4.840 0.272 0.880 -1.6949 1.2379 -0.6539 17521TIP3 OH2 9136 1.770 5.557 8.990 -0.1283 0.4750 -0.4327 17521TIP3 H1 9137 1.725 5.579 8.908 -0.3936 -0.8272 -0.6513 17521TIP3 H2 9138 1.746 5.466 9.007 1.5543 0.0864 0.0363 17522TIP3 OH2 9139 10.693 11.325 12.619 -0.0302 -0.4014 0.2487 17522TIP3 H1 9140 10.631 11.394 12.644 -0.7690 -1.3365 1.0409 17522TIP3 H2 9141 10.648 11.275 12.551 0.9914 0.6061 -1.2384 17523TIP3 OH2 9142 2.944 6.617 2.784 -0.0110 -0.0645 0.1754 17523TIP3 H1 9143 2.993 6.603 2.703 -0.5320 0.5616 -0.2555 17523TIP3 H2 9144 2.921 6.709 2.782 -0.3334 -0.1259 0.8729 17524TIP3 OH2 9145 9.748 1.750 3.402 -0.6239 -0.0736 -0.3519 17524TIP3 H1 9146 9.776 1.840 3.384 -0.8259 -0.1801 -1.2075 17524TIP3 H2 9147 9.668 1.759 3.454 -1.2931 0.2490 -1.4263 17525TIP3 OH2 9148 10.058 7.623 10.782 0.0429 -0.3706 -0.3037 17525TIP3 H1 9149 10.150 7.627 10.757 0.2426 0.3447 0.4850 17525TIP3 H2 9150 10.056 7.565 10.858 -0.1321 -0.2427 -0.2095 17526TIP3 OH2 9151 2.081 3.106 2.857 -0.2800 0.0602 0.0429 17526TIP3 H1 9152 2.043 3.033 2.809 -0.5068 -0.1400 0.5170 17526TIP3 H2 9153 2.024 3.117 2.933 -1.0310 1.5934 -0.7031 17527TIP3 OH2 9154 7.148 10.698 11.865 -0.3701 -0.2538 -0.4229 17527TIP3 H1 9155 7.211 10.626 11.863 -1.0072 -0.8244 -0.7223 17527TIP3 H2 9156 7.070 10.660 11.905 -0.2614 0.6707 0.7017 17528TIP3 OH2 9157 0.790 8.841 8.476 0.6059 0.2356 0.0816 17528TIP3 H1 9158 0.843 8.831 8.397 -0.8232 -0.6765 -0.8135 17528TIP3 H2 9159 0.701 8.851 8.444 -0.1938 -1.3948 1.5867 17529TIP3 OH2 9160 2.397 9.777 10.907 0.4325 -0.8486 0.4390 17529TIP3 H1 9161 2.307 9.769 10.877 0.4647 -0.5613 0.2624 17529TIP3 H2 9162 2.396 9.741 10.996 -0.4835 1.6991 1.5507 17530TIP3 OH2 9163 10.735 8.828 4.004 0.0756 0.0889 0.0505 17530TIP3 H1 9164 10.738 8.767 4.078 1.5484 0.2751 0.1767 17530TIP3 H2 9165 10.659 8.884 4.022 -1.8452 -2.1528 -0.4875 17531TIP3 OH2 9166 6.215 1.521 2.768 0.2749 0.4178 -0.0396 17531TIP3 H1 9167 6.153 1.461 2.727 0.5456 -0.0579 0.2279 17531TIP3 H2 9168 6.300 1.498 2.730 0.8508 -1.3035 2.0595 17532TIP3 OH2 9169 6.282 2.948 11.995 0.3245 -0.4770 0.4149 17532TIP3 H1 9170 6.356 2.977 12.047 0.5906 -0.8632 0.2570 17532TIP3 H2 9171 6.304 2.858 11.969 0.5857 -0.0049 -1.0744 17533TIP3 OH2 9172 11.593 0.689 1.898 0.3081 -0.0387 0.4149 17533TIP3 H1 9173 11.674 0.707 1.850 -0.1526 1.1825 0.0513 17533TIP3 H2 9174 11.548 0.774 1.903 -1.3819 -0.8488 -0.1783 17534TIP3 OH2 9175 7.289 0.074 11.275 0.1635 0.2692 -0.2046 17534TIP3 H1 9176 7.374 0.109 11.300 -2.1576 4.5316 3.0771 17534TIP3 H2 9177 7.250 0.141 11.218 -1.3429 -1.2214 -1.0554 17535TIP3 OH2 9178 3.092 0.203 0.323 0.5517 0.1595 0.1244 17535TIP3 H1 9179 3.151 0.236 0.255 1.4533 -2.4040 -0.4726 17535TIP3 H2 9180 3.005 0.210 0.285 0.7622 1.2781 -0.1782 17536TIP3 OH2 9181 10.477 1.176 11.026 0.1202 -0.6869 -0.3361 17536TIP3 H1 9182 10.511 1.256 11.067 0.5496 -1.8223 1.6441 17536TIP3 H2 9183 10.383 1.178 11.044 0.3833 -1.4700 1.3701 17537TIP3 OH2 9184 1.929 3.928 10.566 0.5289 0.1265 -0.2706 17537TIP3 H1 9185 1.974 3.924 10.481 0.0860 -2.3340 -0.4671 17537TIP3 H2 9186 1.999 3.938 10.630 0.8733 1.9568 -0.8659 17538TIP3 OH2 9187 9.319 8.103 4.343 0.5572 0.8474 -0.5179 17538TIP3 H1 9188 9.242 8.143 4.385 0.3359 0.1141 -0.2135 17538TIP3 H2 9189 9.322 8.144 4.256 -2.8662 -2.2080 -2.3706 17539TIP3 OH2 9190 6.149 1.917 2.632 -0.1667 0.0161 -0.2884 17539TIP3 H1 9191 6.209 1.988 2.656 1.0000 -1.0437 -0.0104 17539TIP3 H2 9192 6.147 1.860 2.708 -0.4827 -0.6647 -0.7959 17540TIP3 OH2 9193 9.297 2.117 0.330 -0.4973 -0.2807 0.8005 17540TIP3 H1 9194 9.289 2.195 0.386 0.0009 0.7801 -0.5542 17540TIP3 H2 9195 9.356 2.060 0.378 1.5636 1.4660 0.5086 17541TIP3 OH2 9196 4.964 3.790 12.046 -0.2290 -0.0539 -0.3680 17541TIP3 H1 9197 4.896 3.747 11.995 -0.3513 0.4026 -0.5948 17541TIP3 H2 9198 5.011 3.719 12.089 0.0959 -0.4648 -1.3951 17542TIP3 OH2 9199 6.278 4.233 1.763 -0.1809 -0.1685 0.7139 17542TIP3 H1 9200 6.252 4.175 1.835 -0.8609 -0.6290 0.1174 17542TIP3 H2 9201 6.195 4.271 1.732 0.1847 0.5579 0.6251 17543TIP3 OH2 9202 4.541 10.219 1.694 -0.0672 -0.1370 -0.3321 17543TIP3 H1 9203 4.502 10.146 1.742 -3.3564 1.7117 0.0813 17543TIP3 H2 9204 4.539 10.190 1.602 -0.1829 -1.0233 -0.0603 17544TIP3 OH2 9205 11.686 9.397 2.982 -0.0718 0.0866 0.1279 17544TIP3 H1 9206 11.651 9.324 2.931 0.7972 -1.3019 1.4275 17544TIP3 H2 9207 11.770 9.416 2.942 0.0184 -0.1186 0.2170 17545TIP3 OH2 9208 6.809 6.772 10.717 -0.2926 0.1254 -0.1434 17545TIP3 H1 9209 6.725 6.727 10.726 -0.5650 0.3841 -1.2319 17545TIP3 H2 9210 6.789 6.851 10.668 0.4808 0.5429 0.1923 17546TIP3 OH2 9211 5.579 11.237 12.363 -0.4063 0.1319 0.0018 17546TIP3 H1 9212 5.650 11.204 12.307 0.9562 0.4443 1.4648 17546TIP3 H2 9213 5.614 11.318 12.400 -1.7521 0.5688 0.3553 17547TIP3 OH2 9214 1.015 2.205 8.880 -0.2193 0.6744 -0.5951 17547TIP3 H1 9215 0.921 2.222 8.891 -0.7352 -1.8994 -0.3326 17547TIP3 H2 9216 1.056 2.291 8.890 -2.4859 1.7953 -0.1387 17548TIP3 OH2 9217 11.659 10.015 1.347 -0.1096 0.6815 0.1666 17548TIP3 H1 9218 11.656 9.935 1.295 -2.1205 1.7564 -1.4957 17548TIP3 H2 9219 11.636 10.085 1.286 2.4615 2.7177 1.3310 17549TIP3 OH2 9220 6.469 2.511 10.449 0.5025 0.1631 1.3708 17549TIP3 H1 9221 6.385 2.491 10.491 -0.3435 1.2990 0.2815 17549TIP3 H2 9222 6.525 2.437 10.473 -1.9749 -2.7986 -1.1259 17550TIP3 OH2 9223 1.628 1.077 9.572 0.2845 0.2560 -0.0128 17550TIP3 H1 9224 1.627 1.149 9.509 -0.5487 0.3410 0.0886 17550TIP3 H2 9225 1.629 0.998 9.517 -4.2988 0.1881 -0.3436 17551TIP3 OH2 9226 2.454 9.698 3.776 -0.7376 0.0649 0.0008 17551TIP3 H1 9227 2.494 9.689 3.689 -0.4595 1.1795 0.0025 17551TIP3 H2 9228 2.443 9.608 3.806 3.3658 -0.4050 0.7189 17552TIP3 OH2 9229 9.202 7.279 10.624 -0.6317 0.5403 0.0495 17552TIP3 H1 9230 9.115 7.241 10.617 -0.2616 -0.0958 -1.3120 17552TIP3 H2 9231 9.201 7.353 10.562 0.1345 -0.1672 -0.8309 17553TIP3 OH2 9232 4.472 9.097 1.087 -0.8286 0.2825 0.0969 17553TIP3 H1 9233 4.389 9.075 1.045 -0.3593 -0.5998 -0.4022 17553TIP3 H2 9234 4.451 9.099 1.181 -1.1086 -1.4882 0.1063 17554TIP3 OH2 9235 1.101 4.475 4.878 -1.0704 0.5968 -0.3593 17554TIP3 H1 9236 1.072 4.464 4.968 -0.7936 -0.8708 -0.4176 17554TIP3 H2 9237 1.144 4.561 4.877 1.6979 -0.5839 1.7292 17555TIP3 OH2 9238 2.110 2.408 9.347 -0.2644 -0.2969 -0.5788 17555TIP3 H1 9239 2.139 2.325 9.385 0.5019 -0.2017 -0.9277 17555TIP3 H2 9240 2.026 2.387 9.306 -0.4478 -0.7146 -0.0147 17556TIP3 OH2 9241 2.909 3.221 1.552 0.1855 0.0740 0.3750 17556TIP3 H1 9242 2.959 3.140 1.565 1.0270 0.7660 1.6960 17556TIP3 H2 9243 2.972 3.282 1.515 0.6036 1.1774 2.7199 17557TIP3 OH2 9244 9.302 2.992 2.992 -0.1958 -0.6797 -0.1400 17557TIP3 H1 9245 9.389 3.032 2.998 -1.0405 1.1875 0.3636 17557TIP3 H2 9246 9.308 2.914 3.047 0.3727 0.9733 2.3115 17558TIP3 OH2 9247 10.641 11.417 10.186 -0.1237 -0.4967 -0.2267 17558TIP3 H1 9248 10.620 11.348 10.124 1.6307 -1.0394 -0.2780 17558TIP3 H2 9249 10.736 11.413 10.195 -0.2167 0.3233 1.6344 17559TIP3 OH2 9250 10.375 9.273 9.286 0.0710 -0.3558 0.1034 17559TIP3 H1 9251 10.400 9.355 9.327 -0.6265 -0.0966 0.0167 17559TIP3 H2 9252 10.367 9.294 9.193 1.6279 -0.9350 -0.1823 17560TIP3 OH2 9253 7.281 4.850 2.843 0.9466 -0.1853 0.1294 17560TIP3 H1 9254 7.307 4.786 2.776 2.0772 0.7994 -0.4078 17560TIP3 H2 9255 7.279 4.934 2.797 -3.6483 -0.1044 0.0213 17561TIP3 OH2 9256 0.255 8.533 11.769 -0.1644 -0.2964 0.0918 17561TIP3 H1 9257 0.296 8.617 11.789 0.7284 -0.2914 -1.5994 17561TIP3 H2 9258 0.163 8.555 11.754 0.0118 0.3411 -0.0851 17562TIP3 OH2 9259 7.794 2.097 1.065 -0.1483 -0.2145 0.2397 17562TIP3 H1 9260 7.808 2.018 1.117 -2.2492 -1.6804 -1.2549 17562TIP3 H2 9261 7.735 2.069 0.995 -0.6939 2.6261 -0.5448 17563TIP3 OH2 9262 11.459 10.474 4.013 0.3586 -0.2053 0.0491 17563TIP3 H1 9263 11.523 10.544 4.030 1.5258 -1.0160 -0.8437 17563TIP3 H2 9264 11.374 10.515 4.026 1.0104 1.4432 -0.6681 17564TIP3 OH2 9265 2.662 7.145 2.427 -0.3067 -0.3565 0.7640 17564TIP3 H1 9266 2.572 7.154 2.397 -0.1244 -0.4295 0.1784 17564TIP3 H2 9267 2.700 7.232 2.416 -0.2123 -0.4070 0.6770 17565TIP3 OH2 9268 5.249 0.837 12.400 0.1088 0.4150 0.4445 17565TIP3 H1 9269 5.207 0.813 12.318 -0.7084 -2.1063 1.4945 17565TIP3 H2 9270 5.340 0.854 12.377 -0.2605 0.4100 -1.0795 17566TIP3 OH2 9271 2.752 3.848 2.430 0.1439 0.0456 0.2622 17566TIP3 H1 9272 2.806 3.776 2.396 0.3963 -0.5090 1.7672 17566TIP3 H2 9273 2.799 3.927 2.405 -0.6133 -0.2070 -2.2673 17567TIP3 OH2 9274 0.915 2.935 3.571 -0.5430 0.1860 0.4924 17567TIP3 H1 9275 0.838 2.937 3.514 1.7542 1.8894 -2.9104 17567TIP3 H2 9276 0.920 3.024 3.607 -0.4704 -0.1002 1.1992 17568TIP3 OH2 9277 9.236 4.822 12.173 -0.7690 -0.3296 -0.2839 17568TIP3 H1 9278 9.294 4.828 12.096 -0.5855 -0.2388 -0.1409 17568TIP3 H2 9279 9.229 4.728 12.191 0.7139 -0.2783 0.7276 17569TIP3 OH2 9280 9.421 8.471 11.934 -0.9020 -0.3196 -0.3439 17569TIP3 H1 9281 9.477 8.414 11.986 0.9721 1.7489 0.0720 17569TIP3 H2 9282 9.333 8.460 11.972 0.1317 0.0382 2.3501 17570TIP3 OH2 9283 11.540 5.417 11.167 0.0134 -0.2548 -0.1666 17570TIP3 H1 9284 11.624 5.373 11.178 -0.6849 -2.3330 -2.1619 17570TIP3 H2 9285 11.531 5.474 11.243 2.8911 -0.4848 0.4261 17571TIP3 OH2 9286 1.934 0.084 9.181 -0.2923 -0.0527 -0.3441 17571TIP3 H1 9287 1.840 0.069 9.174 -0.6193 1.9040 -0.5024 17571TIP3 H2 9288 1.962 0.106 9.093 0.6922 -2.2806 -0.6719 17572TIP3 OH2 9289 10.634 5.005 12.174 0.4557 0.0080 0.0594 17572TIP3 H1 9290 10.660 4.913 12.176 0.5635 0.0448 0.4780 17572TIP3 H2 9291 10.626 5.025 12.081 2.1960 0.0707 -0.1108 17573TIP3 OH2 9292 8.277 5.351 9.339 0.0584 0.8344 0.6067 17573TIP3 H1 9293 8.255 5.258 9.334 -1.0835 1.1526 -0.7707 17573TIP3 H2 9294 8.354 5.354 9.397 0.2965 -0.9881 0.4497 17574TIP3 OH2 9295 7.703 9.154 8.092 -0.0305 0.0680 -0.4160 17574TIP3 H1 9296 7.747 9.074 8.121 1.5062 1.9158 2.7862 17574TIP3 H2 9297 7.767 9.198 8.036 -0.4499 -0.3397 -1.2445 17575TIP3 OH2 9298 0.117 0.577 3.835 0.0008 0.4083 -0.0184 17575TIP3 H1 9299 0.152 0.648 3.888 0.7177 0.8532 -1.0547 17575TIP3 H2 9300 0.189 0.553 3.776 -0.2566 -1.1109 0.2473 17576TIP3 OH2 9301 8.476 4.598 3.959 -0.1040 -0.2500 -0.5101 17576TIP3 H1 9302 8.399 4.549 3.987 0.2679 0.0141 1.0645 17576TIP3 H2 9303 8.456 4.689 3.980 -0.0169 0.0500 -1.6440 17577TIP3 OH2 9304 8.923 11.843 0.324 -0.0706 0.5178 -0.1645 17577TIP3 H1 9305 8.888 11.849 0.236 -1.6519 1.8755 0.5063 17577TIP3 H2 9306 8.862 11.785 0.370 1.0707 -0.6684 -0.0761 17578TIP3 OH2 9307 4.790 8.620 11.004 0.2469 0.4989 -0.2037 17578TIP3 H1 9308 4.725 8.608 11.074 0.6244 -0.5735 -0.0238 17578TIP3 H2 9309 4.835 8.702 11.027 -0.7320 1.0241 -0.0946 17579TIP3 OH2 9310 2.599 8.023 3.961 0.5822 -0.2128 0.1113 17579TIP3 H1 9311 2.525 7.970 3.990 0.4999 -0.6037 -0.7799 17579TIP3 H2 9312 2.569 8.113 3.971 1.1454 -0.2506 2.7598 17580TIP3 OH2 9313 7.251 6.451 12.086 -0.3576 0.1720 0.2652 17580TIP3 H1 9314 7.254 6.547 12.077 0.6787 0.2400 1.1371 17580TIP3 H2 9315 7.310 6.432 12.159 -0.1832 -1.1845 -0.2092 17581TIP3 OH2 9316 2.506 4.162 2.501 -0.1521 0.3459 0.0350 17581TIP3 H1 9317 2.561 4.092 2.466 -1.5557 -0.3483 -0.8763 17581TIP3 H2 9318 2.457 4.194 2.425 0.0169 1.9172 0.5614 17582TIP3 OH2 9319 4.102 4.078 3.887 -0.0279 0.1481 -0.1082 17582TIP3 H1 9320 4.094 4.089 3.792 -2.2152 0.2151 0.0484 17582TIP3 H2 9321 4.149 3.995 3.897 0.4828 0.2713 -1.2213 17583TIP3 OH2 9322 10.283 9.200 3.042 -0.1807 -0.4669 0.4439 17583TIP3 H1 9323 10.273 9.106 3.062 -0.0725 -0.2891 1.3553 17583TIP3 H2 9324 10.368 9.224 3.078 0.3627 -0.2848 -0.8924 17584TIP3 OH2 9325 11.244 5.835 1.427 0.0155 -0.0927 0.1468 17584TIP3 H1 9326 11.213 5.746 1.446 -1.2735 0.1230 -0.7695 17584TIP3 H2 9327 11.335 5.835 1.455 0.2415 -1.9073 -0.4504 17585TIP3 OH2 9328 8.534 4.715 0.471 0.2468 0.0568 0.1337 17585TIP3 H1 9329 8.574 4.716 0.384 -1.0654 -0.5731 -0.4980 17585TIP3 H2 9330 8.454 4.767 0.462 -0.5669 -1.0673 0.6020 17586TIP3 OH2 9331 11.835 0.768 4.082 -0.7710 -0.2425 -0.3264 17586TIP3 H1 9332 11.804 0.687 4.042 2.2472 -0.7199 -1.9832 17586TIP3 H2 9333 11.805 0.837 4.023 1.1378 -0.7012 -1.9478 17587TIP3 OH2 9334 1.426 4.716 9.369 0.1299 -0.3886 -0.3530 17587TIP3 H1 9335 1.498 4.777 9.383 -0.9758 0.8436 0.2756 17587TIP3 H2 9336 1.358 4.746 9.429 -1.1935 -1.0302 -1.4728 17588TIP3 OH2 9337 10.149 0.887 11.508 0.6264 0.9060 -0.2169 17588TIP3 H1 9338 10.222 0.844 11.553 -0.6826 -1.7645 -0.4308 17588TIP3 H2 9339 10.086 0.907 11.576 -0.1096 -0.4659 -0.4678 17589TIP3 OH2 9340 0.951 11.183 0.315 0.5048 -0.5261 0.1574 17589TIP3 H1 9341 0.975 11.095 0.345 1.6959 0.0936 1.0764 17589TIP3 H2 9342 0.856 11.188 0.330 -0.2381 -2.7162 -2.7467 17590TIP3 OH2 9343 4.466 9.020 9.732 0.9121 -0.0681 -0.1589 17590TIP3 H1 9344 4.474 9.114 9.720 0.4989 -0.1766 -1.5551 17590TIP3 H2 9345 4.388 9.009 9.786 0.6771 0.3848 -0.4006 17591TIP3 OH2 9346 11.917 4.848 2.752 -1.0568 -0.2849 0.1363 17591TIP3 H1 9347 11.866 4.768 2.761 -0.1032 -0.8154 1.0406 17591TIP3 H2 9348 11.945 4.848 2.660 -0.3538 -1.4559 0.3288 17592TIP3 OH2 9349 0.212 3.658 11.165 0.2322 -0.4132 -0.1005 17592TIP3 H1 9350 0.270 3.678 11.238 1.2959 -0.3105 -0.9450 17592TIP3 H2 9351 0.128 3.699 11.188 -0.0397 -1.9718 1.9096 17593TIP3 OH2 9352 4.656 8.670 3.077 -0.2054 -0.6744 -0.8105 17593TIP3 H1 9353 4.716 8.703 3.143 0.1467 0.1412 -1.5107 17593TIP3 H2 9354 4.570 8.703 3.104 0.2013 1.3062 -1.7430 17594TIP3 OH2 9355 5.657 7.991 1.513 0.1456 -0.0989 -0.1432 17594TIP3 H1 9356 5.656 8.031 1.600 1.6256 -0.5234 0.1022 17594TIP3 H2 9357 5.565 7.978 1.491 -0.3778 2.7161 0.0759 17595TIP3 OH2 9358 0.725 8.799 12.306 -0.1932 -0.2453 0.5119 17595TIP3 H1 9359 0.698 8.793 12.214 -0.8071 -2.8323 0.7776 17595TIP3 H2 9360 0.714 8.891 12.329 -0.2949 0.4146 -1.9118 17596TIP3 OH2 9361 4.029 5.432 0.480 0.6378 -0.0953 0.0960 17596TIP3 H1 9362 4.043 5.405 0.389 -0.0802 1.8608 -0.6513 17596TIP3 H2 9363 4.054 5.524 0.482 0.2630 0.0086 1.8035 17597TIP3 OH2 9364 1.790 9.482 2.901 0.2245 0.4397 -0.2696 17597TIP3 H1 9365 1.810 9.448 2.814 -1.0322 0.4157 -0.5751 17597TIP3 H2 9366 1.789 9.404 2.957 -0.1675 0.2945 -0.4755 17598TIP3 OH2 9367 1.891 7.414 10.195 0.2345 -0.2515 0.3076 17598TIP3 H1 9368 1.829 7.421 10.123 -0.3368 0.6678 0.8608 17598TIP3 H2 9369 1.921 7.323 10.193 -0.2961 -0.4159 -0.6493 17599TIP3 OH2 9370 0.829 0.464 11.020 1.1577 -0.6080 -0.0879 17599TIP3 H1 9371 0.798 0.419 11.098 0.1551 0.9601 0.4774 17599TIP3 H2 9372 0.840 0.395 10.955 -1.3654 -1.5600 0.3804 17600TIP3 OH2 9373 7.012 1.604 12.073 0.3837 0.1823 -0.3650 17600TIP3 H1 9374 7.001 1.558 11.989 0.1557 1.1562 -0.8835 17600TIP3 H2 9375 7.100 1.580 12.101 -0.5852 -2.5914 0.6575 17601TIP3 OH2 9376 9.678 11.289 1.173 0.2398 -0.2228 0.2699 17601TIP3 H1 9377 9.672 11.382 1.195 0.6237 -0.0322 -0.4040 17601TIP3 H2 9378 9.695 11.245 1.256 4.0045 0.6821 0.1521 17602TIP3 OH2 9379 3.589 6.765 12.809 0.2996 -0.4422 -0.4216 17602TIP3 H1 9380 3.529 6.840 12.806 0.5909 -0.1837 0.0206 17602TIP3 H2 9381 3.676 6.804 12.800 0.4208 -0.7946 -0.8443 17603TIP3 OH2 9382 2.459 7.383 2.558 0.8986 0.2611 -0.5405 17603TIP3 H1 9383 2.525 7.396 2.490 1.4528 0.9405 0.1097 17603TIP3 H2 9384 2.377 7.374 2.510 1.4904 -1.0242 -1.3919 17604TIP3 OH2 9385 0.518 2.387 10.603 -0.7873 0.2777 0.1047 17604TIP3 H1 9386 0.574 2.324 10.558 -1.6212 -2.3003 2.4041 17604TIP3 H2 9387 0.574 2.464 10.617 0.5727 -0.2546 -1.9794 17605TIP3 OH2 9388 0.909 1.727 12.190 -0.0476 -0.7288 -0.2878 17605TIP3 H1 9389 0.856 1.807 12.183 0.4840 -0.1561 1.6800 17605TIP3 H2 9390 0.957 1.723 12.107 0.7485 1.6064 -0.0066 17606TIP3 OH2 9391 7.766 11.713 12.676 0.0010 0.1738 -0.2140 17606TIP3 H1 9392 7.687 11.747 12.633 0.2436 0.0313 -0.7714 17606TIP3 H2 9393 7.836 11.725 12.612 -0.3315 -3.6981 -1.5585 17607TIP3 OH2 9394 1.712 3.601 1.766 0.0194 -0.5141 -0.4115 17607TIP3 H1 9395 1.715 3.512 1.801 0.1117 -0.3621 -0.0344 17607TIP3 H2 9396 1.632 3.602 1.712 0.3778 -1.0260 -0.9648 17608TIP3 OH2 9397 8.742 8.809 1.076 0.2955 -0.1260 -0.1662 17608TIP3 H1 9398 8.771 8.726 1.039 1.1601 -0.4957 1.2667 17608TIP3 H2 9399 8.718 8.862 1.000 1.0683 -1.1891 -1.1846 17609TIP3 OH2 9400 8.680 0.457 4.619 -0.2440 0.2224 0.4094 17609TIP3 H1 9401 8.589 0.431 4.632 -1.0036 1.7092 -1.4955 17609TIP3 H2 9402 8.681 0.500 4.533 2.3306 -0.0665 0.2164 17610TIP3 OH2 9403 6.054 11.315 4.172 -0.0446 -0.4607 0.2039 17610TIP3 H1 9404 6.051 11.222 4.151 -0.9849 -0.0764 -1.5845 17610TIP3 H2 9405 6.013 11.322 4.259 0.8972 -1.7779 0.7813 17611TIP3 OH2 9406 6.015 11.678 3.122 -0.4540 -0.1923 0.2250 17611TIP3 H1 9407 5.939 11.637 3.163 -0.7341 0.5879 0.4978 17611TIP3 H2 9408 5.993 11.771 3.118 -0.1561 -0.1563 -1.0961 17612TIP3 OH2 9409 11.353 8.881 10.165 0.5810 -0.2453 -0.4087 17612TIP3 H1 9410 11.345 8.940 10.240 -2.2701 0.2707 -1.0121 17612TIP3 H2 9411 11.343 8.793 10.204 -3.0704 0.0931 -0.2687 17613TIP3 OH2 9412 3.756 8.052 2.451 0.6422 -0.1103 -0.3595 17613TIP3 H1 9413 3.741 8.053 2.545 1.4759 -0.1710 -0.2215 17613TIP3 H2 9414 3.814 8.126 2.435 1.1033 -0.5441 -0.7165 17614TIP3 OH2 9415 6.488 8.084 4.481 0.1275 0.0211 -0.7882 17614TIP3 H1 9416 6.486 7.989 4.497 0.0051 0.0988 -0.3110 17614TIP3 H2 9417 6.438 8.121 4.554 1.2994 0.5455 -0.2355 17615TIP3 OH2 9418 6.107 8.416 11.368 0.4061 0.3366 0.0068 17615TIP3 H1 9419 6.130 8.482 11.434 0.3554 0.5049 -0.1438 17615TIP3 H2 9420 6.012 8.418 11.364 0.3220 -0.6885 0.9660 17616TIP3 OH2 9421 3.165 9.376 4.009 -0.2826 -0.0966 -0.0072 17616TIP3 H1 9422 3.091 9.365 4.070 -0.7771 -0.1778 -0.6135 17616TIP3 H2 9423 3.124 9.394 3.925 0.3958 -0.2759 -0.3821 17617TIP3 OH2 9424 4.633 3.157 8.559 -0.5210 0.4832 -0.4224 17617TIP3 H1 9425 4.686 3.187 8.485 -0.8442 1.3372 -0.3194 17617TIP3 H2 9426 4.631 3.062 8.550 0.8858 0.4373 -0.5323 17618TIP3 OH2 9427 4.903 4.616 4.489 -0.6167 0.4049 0.5508 17618TIP3 H1 9428 4.995 4.609 4.513 -1.2086 -2.2339 2.5946 17618TIP3 H2 9429 4.893 4.705 4.456 2.6349 0.7695 0.2155 17619TIP3 OH2 9430 5.858 8.356 10.571 -0.2760 0.1013 -0.3404 17619TIP3 H1 9431 5.800 8.432 10.573 -1.7923 -1.0137 -0.0795 17619TIP3 H2 9432 5.911 8.364 10.650 -2.6480 -0.7125 1.4523 17620TIP3 OH2 9433 1.048 4.370 1.531 -0.2923 0.4595 -0.3262 17620TIP3 H1 9434 1.133 4.354 1.573 -0.0938 0.0828 -0.8544 17620TIP3 H2 9435 0.998 4.291 1.546 -1.1310 1.2624 1.3065 17621TIP3 OH2 9436 3.498 6.778 0.914 -0.3122 -0.4291 0.1465 17621TIP3 H1 9437 3.432 6.724 0.871 -0.6019 0.8051 -1.0090 17621TIP3 H2 9438 3.466 6.867 0.906 1.5326 0.2328 -0.5870 17622TIP3 OH2 9439 8.655 0.556 4.375 -0.4877 -0.5242 -0.1277 17622TIP3 H1 9440 8.568 0.596 4.363 0.3996 1.6899 0.3673 17622TIP3 H2 9441 8.710 0.598 4.310 0.4636 -1.1144 0.2775 17623TIP3 OH2 9442 5.411 2.486 11.275 -0.1507 0.9729 0.3060 17623TIP3 H1 9443 5.400 2.556 11.211 1.4394 0.4902 -0.5729 17623TIP3 H2 9444 5.363 2.412 11.238 3.0492 -0.2201 -1.9771 17624TIP3 OH2 9445 7.203 4.282 10.582 -0.2355 -0.1340 -0.6170 17624TIP3 H1 9446 7.127 4.288 10.640 0.2432 0.8408 -0.0666 17624TIP3 H2 9447 7.168 4.297 10.495 -0.5831 0.9859 -0.2964 17625TIP3 OH2 9448 4.995 2.090 0.834 0.6073 -0.9368 0.4470 17625TIP3 H1 9449 4.934 2.019 0.854 0.3866 -0.4547 1.5778 17625TIP3 H2 9450 5.076 2.065 0.879 0.4712 -0.4017 1.0071 17626TIP3 OH2 9451 10.327 6.137 4.052 0.0404 0.7552 0.4352 17626TIP3 H1 9452 10.300 6.224 4.079 0.8701 0.3372 2.8494 17626TIP3 H2 9453 10.246 6.086 4.052 -0.1944 1.1191 0.8168 17627TIP3 OH2 9454 6.440 0.707 10.258 -0.7306 0.1468 -0.3381 17627TIP3 H1 9455 6.345 0.712 10.243 -1.0346 -0.7927 1.0587 17627TIP3 H2 9456 6.455 0.617 10.288 0.4852 0.5111 0.2185 17628TIP3 OH2 9457 2.613 11.027 8.236 1.2237 0.5047 -0.0361 17628TIP3 H1 9458 2.598 10.995 8.148 -0.8370 -0.6330 0.6532 17628TIP3 H2 9459 2.638 10.950 8.286 0.5435 0.7745 0.7455 17629TIP3 OH2 9460 0.529 9.918 11.783 -0.0651 0.0637 -0.3661 17629TIP3 H1 9461 0.613 9.952 11.755 -0.0840 0.3958 -0.0214 17629TIP3 H2 9462 0.521 9.834 11.738 -1.0716 1.5072 -3.1183 17630TIP3 OH2 9463 8.428 8.882 1.467 0.2367 0.0031 -0.7008 17630TIP3 H1 9464 8.352 8.866 1.523 -0.0052 1.5713 -0.5396 17630TIP3 H2 9465 8.442 8.799 1.422 0.0456 -1.1250 1.1952 17631TIP3 OH2 9466 4.142 5.987 10.181 -0.4735 -0.2295 0.3258 17631TIP3 H1 9467 4.160 6.012 10.091 -3.1809 -0.1678 -0.3040 17631TIP3 H2 9468 4.210 6.030 10.233 0.9652 -0.0232 -1.6303 17632TIP3 OH2 9469 1.791 5.656 11.514 0.2467 -0.5964 -0.0611 17632TIP3 H1 9470 1.813 5.739 11.555 0.1416 -0.4102 -0.3819 17632TIP3 H2 9471 1.782 5.676 11.421 0.2859 -0.9775 -0.1508 17633TIP3 OH2 9472 6.546 7.604 8.793 0.1513 -0.2039 0.0064 17633TIP3 H1 9473 6.527 7.552 8.871 0.5719 1.2498 1.1376 17633TIP3 H2 9474 6.461 7.639 8.766 -0.0041 -0.7560 -0.2223 17634TIP3 OH2 9475 8.479 1.358 1.420 -0.1560 0.1744 -0.1578 17634TIP3 H1 9476 8.447 1.429 1.364 -0.3371 0.3659 0.1857 17634TIP3 H2 9477 8.562 1.390 1.454 0.5426 -0.4261 -1.2496 17635TIP3 OH2 9478 9.519 8.384 0.070 0.7650 -0.0295 -0.2673 17635TIP3 H1 9479 9.578 8.309 0.062 -0.7435 -1.9022 3.2872 17635TIP3 H2 9480 9.445 8.363 0.012 1.9057 0.5609 -1.9969 17636TIP3 OH2 9481 8.876 7.910 12.211 1.4336 0.3254 0.3937 17636TIP3 H1 9482 8.785 7.893 12.188 1.4646 0.9768 -0.2452 17636TIP3 H2 9483 8.916 7.939 12.129 1.7048 2.0877 1.1080 17637TIP3 OH2 9484 8.312 11.409 10.312 0.0490 0.0347 -0.4651 17637TIP3 H1 9485 8.238 11.441 10.363 0.3435 0.9310 -0.5693 17637TIP3 H2 9486 8.382 11.396 10.377 0.3116 0.8248 -0.5735 17638TIP3 OH2 9487 11.622 4.309 1.678 -0.2477 -0.4663 -0.1744 17638TIP3 H1 9488 11.606 4.376 1.612 -0.1945 -1.1393 -0.8773 17638TIP3 H2 9489 11.657 4.234 1.630 -0.1901 -0.9663 0.6132 17639TIP3 OH2 9490 10.217 7.885 0.524 -0.6098 0.3306 -0.0982 17639TIP3 H1 9491 10.143 7.929 0.565 -0.9005 0.4239 -0.7188 17639TIP3 H2 9492 10.182 7.801 0.493 -0.5830 0.5935 -0.8524 17640TIP3 OH2 9493 2.208 10.392 8.454 -0.2492 -0.0136 -0.4173 17640TIP3 H1 9494 2.150 10.461 8.419 -0.5691 -0.2597 -0.3776 17640TIP3 H2 9495 2.161 10.360 8.532 -0.7873 -1.2564 -1.2334 17641TIP3 OH2 9496 9.969 5.644 0.590 -0.3956 -0.0620 -0.0498 17641TIP3 H1 9497 9.937 5.725 0.551 0.1494 -0.1139 -0.6303 17641TIP3 H2 9498 10.041 5.671 0.647 -0.3230 -0.1198 -0.1141 17642TIP3 OH2 9499 4.038 2.733 3.486 0.4708 0.3538 0.5137 17642TIP3 H1 9500 3.955 2.781 3.492 -1.4486 -2.0220 -3.1372 17642TIP3 H2 9501 4.036 2.673 3.561 -1.2109 0.2446 0.4197 17643TIP3 OH2 9502 9.418 7.390 1.897 -0.2321 0.1913 0.8885 17643TIP3 H1 9503 9.387 7.448 1.967 2.3902 2.1343 0.6021 17643TIP3 H2 9504 9.501 7.354 1.930 1.6695 2.0258 -1.4710 17644TIP3 OH2 9505 5.844 7.263 3.446 -0.0070 -0.0730 -0.0173 17644TIP3 H1 9506 5.778 7.197 3.425 1.1415 -1.4128 0.4285 17644TIP3 H2 9507 5.796 7.333 3.488 -1.2770 -0.6020 -0.5467 17645TIP3 OH2 9508 7.279 2.148 11.020 -0.2405 0.1136 -0.3991 17645TIP3 H1 9509 7.240 2.181 10.939 1.3904 -0.7696 -1.6155 17645TIP3 H2 9510 7.309 2.226 11.066 -0.8800 0.6067 -0.7974 17646TIP3 OH2 9511 1.171 10.851 9.303 -0.3728 0.0273 0.2031 17646TIP3 H1 9512 1.186 10.798 9.381 0.0592 1.5197 1.1703 17646TIP3 H2 9513 1.229 10.927 9.313 1.8094 -1.0204 -2.8888 17647TIP3 OH2 9514 4.159 6.109 3.663 -0.3026 0.7318 -0.0813 17647TIP3 H1 9515 4.119 6.114 3.749 -0.1224 -0.8059 0.1329 17647TIP3 H2 9516 4.241 6.157 3.671 0.6770 -1.0297 1.2287 17648TIP3 OH2 9517 5.900 2.595 2.218 -0.0477 0.0519 -0.2191 17648TIP3 H1 9518 5.949 2.678 2.224 0.5846 -0.2017 -1.4719 17648TIP3 H2 9519 5.953 2.540 2.161 -1.1620 -0.7288 -0.5372 17649TIP3 OH2 9520 4.545 10.618 8.485 -0.0161 0.2422 -0.0191 17649TIP3 H1 9521 4.619 10.642 8.430 -0.4332 -0.9594 -1.1623 17649TIP3 H2 9522 4.502 10.701 8.506 -1.1812 0.6828 -3.4649 17650TIP3 OH2 9523 0.417 3.741 11.328 -0.1428 -0.0310 0.2205 17650TIP3 H1 9524 0.354 3.762 11.397 -0.2866 -0.5386 0.2502 17650TIP3 H2 9525 0.499 3.723 11.375 -0.1332 0.0326 0.2282 17651TIP3 OH2 9526 6.970 7.230 12.178 -0.1009 -0.4086 -0.4066 17651TIP3 H1 9527 6.950 7.181 12.098 -1.1823 0.4825 -0.7028 17651TIP3 H2 9528 7.037 7.177 12.221 0.4319 -0.9726 -1.8351 17652TIP3 OH2 9529 7.803 4.851 2.296 -0.5206 -0.2427 -0.1120 17652TIP3 H1 9530 7.846 4.919 2.245 0.1907 -1.8828 -1.8081 17652TIP3 H2 9531 7.853 4.846 2.378 -0.4131 1.0453 -0.0934 17653TIP3 OH2 9532 1.946 2.246 10.661 -0.0895 -0.0570 -0.1487 17653TIP3 H1 9533 1.937 2.155 10.630 -2.1327 0.4559 -1.3005 17653TIP3 H2 9534 1.954 2.297 10.581 0.3284 0.8447 0.4619 17654TIP3 OH2 9535 9.925 10.419 12.767 -0.7489 -0.4079 0.6341 17654TIP3 H1 9536 9.842 10.432 12.812 -0.3829 0.6528 1.0406 17654TIP3 H2 9537 9.910 10.345 12.708 -3.0040 1.7467 -1.7495 17655TIP3 OH2 9538 10.842 11.707 0.931 0.0698 -0.1769 -0.4543 17655TIP3 H1 9539 10.766 11.673 0.978 -0.5102 1.1346 -0.4123 17655TIP3 H2 9540 10.916 11.657 0.967 -0.5744 -0.4154 0.5927 17656TIP3 OH2 9541 4.500 1.430 4.342 -0.9479 0.0374 -0.0958 17656TIP3 H1 9542 4.422 1.450 4.394 -1.0581 0.9173 -0.5820 17656TIP3 H2 9543 4.561 1.500 4.361 0.4879 -1.5967 1.6952 17657TIP3 OH2 9544 6.824 2.316 0.009 -0.2835 -0.0748 0.4854 17657TIP3 H1 9545 6.773 2.271 -0.058 0.8870 -0.5136 -0.1436 17657TIP3 H2 9546 6.830 2.252 0.081 1.1081 -0.8508 -0.2809 17658TIP3 OH2 9547 9.838 11.424 4.265 -0.1623 -0.6770 0.2742 17658TIP3 H1 9548 9.766 11.378 4.308 0.2362 -2.1705 -0.6143 17658TIP3 H2 9549 9.917 11.379 4.293 0.3103 -0.0635 -0.0292 17659TIP3 OH2 9550 5.330 7.065 11.700 -0.0119 0.1629 0.0244 17659TIP3 H1 9551 5.287 7.104 11.624 1.3897 1.1350 -0.3238 17659TIP3 H2 9552 5.384 7.136 11.735 -0.4272 -0.3513 1.7808 17660TIP3 OH2 9553 0.570 4.763 1.172 -0.2250 -0.3752 -0.0104 17660TIP3 H1 9554 0.585 4.696 1.105 -1.0012 -0.6003 0.0275 17660TIP3 H2 9555 0.502 4.820 1.134 -1.6681 -1.2875 1.1052 17661TIP3 OH2 9556 3.929 7.245 3.570 -0.7107 0.4548 -0.2149 17661TIP3 H1 9557 3.939 7.193 3.649 2.9239 1.3419 0.1074 17661TIP3 H2 9558 3.874 7.192 3.513 -1.2453 -1.4266 1.9026 17662TIP3 OH2 9559 8.152 7.112 0.845 -0.3684 0.0413 0.4548 17662TIP3 H1 9560 8.160 7.037 0.786 -1.5336 -1.2013 1.8019 17662TIP3 H2 9561 8.062 7.143 0.833 -0.4373 0.1255 1.1588 17663TIP3 OH2 9562 5.153 2.855 11.403 0.3802 -0.2811 -0.1526 17663TIP3 H1 9563 5.107 2.787 11.354 -1.8931 1.2992 -0.3932 17663TIP3 H2 9564 5.090 2.927 11.408 2.2636 1.3843 1.0602 17664TIP3 OH2 9565 6.642 4.184 10.974 0.0199 -1.2820 -0.1328 17664TIP3 H1 9566 6.721 4.233 10.952 0.5038 -1.0269 2.0104 17664TIP3 H2 9567 6.674 4.095 10.990 -0.1410 -1.2122 0.5873 17665TIP3 OH2 9568 0.863 4.461 12.370 0.0276 0.2453 0.1172 17665TIP3 H1 9569 0.914 4.420 12.440 -0.0882 -0.6466 -0.3087 17665TIP3 H2 9570 0.913 4.442 12.290 -1.3989 -1.4761 -0.4386 17666TIP3 OH2 9571 9.411 11.582 12.093 -0.2341 -0.1667 -0.3429 17666TIP3 H1 9572 9.464 11.646 12.141 3.3358 -1.5807 -2.0256 17666TIP3 H2 9573 9.367 11.532 12.162 1.4630 0.4573 1.2943 17667TIP3 OH2 9574 10.108 4.273 2.200 0.1179 0.6307 0.5579 17667TIP3 H1 9575 10.189 4.241 2.162 0.5264 -0.6621 2.4184 17667TIP3 H2 9576 10.135 4.336 2.266 -0.5147 1.6493 -0.1135 17668TIP3 OH2 9577 10.647 10.618 0.385 0.9227 -0.1454 -0.1468 17668TIP3 H1 9578 10.604 10.574 0.312 0.5586 -1.0184 0.5789 17668TIP3 H2 9579 10.654 10.709 0.357 -0.8387 -0.0914 -0.5668 17669TIP3 OH2 9580 11.754 6.209 9.153 -0.4731 -0.2417 0.4105 17669TIP3 H1 9581 11.810 6.155 9.209 -1.4578 -0.5181 1.1551 17669TIP3 H2 9582 11.705 6.264 9.214 -0.0974 0.9087 -0.2986 17670TIP3 OH2 9583 9.732 2.375 10.024 0.0867 -0.4054 0.0590 17670TIP3 H1 9584 9.783 2.310 10.071 1.8930 1.1786 0.4169 17670TIP3 H2 9585 9.647 2.375 10.067 0.6400 -1.2537 1.2023 17671TIP3 OH2 9586 10.693 1.178 11.440 0.0504 0.1475 -1.0838 17671TIP3 H1 9587 10.745 1.183 11.520 -0.6288 -2.2451 -0.3965 17671TIP3 H2 9588 10.735 1.240 11.380 2.4102 -0.1778 0.1000 17672TIP3 OH2 9589 0.634 6.480 8.481 0.4758 -0.5275 -0.5470 17672TIP3 H1 9590 0.609 6.392 8.511 2.9816 -1.4795 -0.9832 17672TIP3 H2 9591 0.646 6.470 8.386 0.9451 0.2256 -0.5717 17673TIP3 OH2 9592 7.578 4.097 0.153 -0.1432 0.4992 0.7410 17673TIP3 H1 9593 7.493 4.073 0.116 0.1899 0.4629 -0.0091 17673TIP3 H2 9594 7.557 4.159 0.223 -0.8482 -0.2089 1.1731 17674TIP3 OH2 9595 1.096 5.816 4.100 -0.0829 -0.8547 0.2492 17674TIP3 H1 9596 1.013 5.778 4.129 -1.1545 0.2839 -1.1442 17674TIP3 H2 9597 1.136 5.851 4.180 -1.3890 -0.6404 0.8321 17675TIP3 OH2 9598 6.127 4.185 0.556 0.7237 -0.3932 -0.0977 17675TIP3 H1 9599 6.096 4.127 0.486 -0.8590 1.5611 -1.1498 17675TIP3 H2 9600 6.127 4.130 0.635 -0.8403 -1.8031 -1.0028 17676TIP3 OH2 9601 7.252 11.262 12.806 -0.1346 -0.2294 -0.7230 17676TIP3 H1 9602 7.297 11.220 12.733 -1.2980 0.0636 -1.6424 17676TIP3 H2 9603 7.218 11.189 12.859 -0.4877 -0.4434 -1.2434 17677TIP3 OH2 9604 10.099 5.011 1.400 -0.5481 0.0960 -0.1300 17677TIP3 H1 9605 10.109 5.078 1.333 0.1594 1.3331 1.1686 17677TIP3 H2 9606 10.024 4.960 1.371 -0.6238 0.9583 -1.5517 17678TIP3 OH2 9607 11.691 3.975 0.483 -0.0606 0.0579 -0.6797 17678TIP3 H1 9608 11.686 3.898 0.540 0.3428 0.0399 -0.6672 17678TIP3 H2 9609 11.666 3.941 0.396 1.8474 -0.5025 -1.0585 17679TIP3 OH2 9610 11.200 5.594 8.485 0.0775 -0.4044 -0.4833 17679TIP3 H1 9611 11.193 5.597 8.390 -1.1685 -1.2318 -0.4373 17679TIP3 H2 9612 11.290 5.567 8.502 0.2806 -0.3308 -1.4290 17680TIP3 OH2 9613 1.400 4.466 10.453 -0.0724 -0.1652 -0.3380 17680TIP3 H1 9614 1.399 4.512 10.369 -1.5259 0.1902 -0.1545 17680TIP3 H2 9615 1.371 4.532 10.516 0.8654 -0.4693 0.4371 17681TIP3 OH2 9616 1.318 9.609 9.169 -0.4220 -0.0969 -0.0938 17681TIP3 H1 9617 1.226 9.589 9.184 -0.6395 -0.0928 -1.3289 17681TIP3 H2 9618 1.365 9.546 9.223 -1.1411 -0.5999 -0.0338 17682TIP3 OH2 9619 0.037 3.355 10.146 -0.4620 -0.1296 -0.1104 17682TIP3 H1 9620 -0.048 3.312 10.136 -0.0019 -1.3464 0.9339 17682TIP3 H2 9621 0.016 3.445 10.173 -1.4187 -0.1026 -0.9026 17683TIP3 OH2 9622 10.845 6.603 3.874 0.4180 -0.0342 0.2006 17683TIP3 H1 9623 10.913 6.658 3.913 0.3662 -1.4860 2.5187 17683TIP3 H2 9624 10.863 6.604 3.780 3.2922 0.0829 0.6873 17684TIP3 OH2 9625 9.395 4.826 11.372 -0.6541 0.3063 -0.6272 17684TIP3 H1 9626 9.456 4.758 11.402 -0.2966 -0.0334 -2.0506 17684TIP3 H2 9627 9.402 4.894 11.438 -1.8234 -1.4453 1.4444 17685TIP3 OH2 9628 7.207 9.344 1.923 0.2615 -0.0277 -0.4819 17685TIP3 H1 9629 7.244 9.428 1.948 0.6357 -0.0740 -0.8852 17685TIP3 H2 9630 7.144 9.365 1.854 -2.3688 0.3847 1.8517 17686TIP3 OH2 9631 9.887 0.353 9.157 -0.5974 0.5048 -0.3153 17686TIP3 H1 9632 9.835 0.274 9.172 -1.7965 1.3436 0.1261 17686TIP3 H2 9633 9.844 0.396 9.083 -2.0551 2.3788 1.4895 17687TIP3 OH2 9634 6.033 10.351 11.998 -0.8632 -0.4691 0.0440 17687TIP3 H1 9635 5.939 10.329 11.997 -0.6442 -1.5770 -1.8636 17687TIP3 H2 9636 6.072 10.288 12.057 -1.5235 1.3789 2.6543 17688TIP3 OH2 9637 9.494 6.860 8.422 0.2919 0.0668 0.0684 17688TIP3 H1 9638 9.438 6.783 8.435 -0.8408 0.8522 0.0390 17688TIP3 H2 9639 9.571 6.843 8.476 0.0447 -1.0622 0.1004 17689TIP3 OH2 9640 5.662 9.619 8.995 0.0096 -0.3169 0.6331 17689TIP3 H1 9641 5.702 9.619 9.083 -0.9069 -2.0230 1.0766 17689TIP3 H2 9642 5.683 9.533 8.959 -0.0741 0.1775 -0.6312 17690TIP3 OH2 9643 1.745 7.395 10.462 0.1387 0.0169 0.1799 17690TIP3 H1 9644 1.677 7.434 10.518 -0.6412 -0.6263 -0.2914 17690TIP3 H2 9645 1.739 7.444 10.380 -0.7495 -0.9364 -0.3646 17691TIP3 OH2 9646 8.293 5.499 10.237 -0.0836 -0.1696 -0.1983 17691TIP3 H1 9647 8.289 5.556 10.314 2.0282 -1.1881 0.7393 17691TIP3 H2 9648 8.307 5.560 10.164 -0.2783 0.6885 0.4587 17692TIP3 OH2 9649 7.787 11.609 12.163 -0.3047 0.2979 0.1108 17692TIP3 H1 9650 7.725 11.677 12.136 1.3152 1.6181 -0.4890 17692TIP3 H2 9651 7.873 11.646 12.143 0.7771 -0.8755 2.1988 17693TIP3 OH2 9652 10.120 9.217 4.042 0.3910 -0.4813 -0.4863 17693TIP3 H1 9653 10.142 9.307 4.020 -0.5754 -0.0593 0.2299 17693TIP3 H2 9654 10.083 9.222 4.130 -3.8454 -0.9018 -2.0354 17694TIP3 OH2 9655 7.243 5.066 10.408 -0.0100 -0.1108 0.5785 17694TIP3 H1 9656 7.235 5.148 10.360 -0.0998 0.1652 1.0592 17694TIP3 H2 9657 7.156 5.051 10.446 0.0491 -0.3410 0.6278 17695TIP3 OH2 9658 8.488 10.120 10.621 -0.0684 0.9391 0.4308 17695TIP3 H1 9659 8.432 10.073 10.560 1.4945 -2.6739 1.5114 17695TIP3 H2 9660 8.454 10.096 10.708 0.1780 2.7259 1.0634 17696TIP3 OH2 9661 1.372 6.415 3.529 0.3071 0.3741 0.3000 17696TIP3 H1 9662 1.290 6.367 3.520 0.7396 -0.3519 0.0911 17696TIP3 H2 9663 1.437 6.359 3.485 0.4523 2.2492 -2.0517 17697TIP3 OH2 9664 0.074 3.701 12.748 0.3377 0.8246 0.2324 17697TIP3 H1 9665 -0.006 3.686 12.798 0.2149 -2.3661 -0.6873 17697TIP3 H2 9666 0.054 3.777 12.694 -2.1195 0.1256 0.0143 17698TIP3 OH2 9667 5.033 7.996 10.610 -0.1955 -0.2148 0.4242 17698TIP3 H1 9668 4.938 7.983 10.616 -0.2999 -0.5769 -1.3327 17698TIP3 H2 9669 5.042 8.081 10.567 0.2369 -0.6317 -0.3326 17699TIP3 OH2 9670 5.335 9.249 10.749 0.0871 -0.2465 0.1041 17699TIP3 H1 9671 5.269 9.258 10.681 0.0880 -0.1836 0.1122 17699TIP3 H2 9672 5.286 9.233 10.829 0.0973 -0.6822 0.0260 17700TIP3 OH2 9673 2.897 2.216 11.467 -0.1992 0.0917 0.9142 17700TIP3 H1 9674 2.921 2.123 11.470 -2.3407 -0.7274 -2.1535 17700TIP3 H2 9675 2.874 2.238 11.557 0.7551 -2.1962 1.8117 17701TIP3 OH2 9676 3.384 4.475 10.269 0.4479 0.3744 0.1464 17701TIP3 H1 9677 3.328 4.467 10.192 -0.6150 -0.8061 1.0061 17701TIP3 H2 9678 3.341 4.540 10.324 0.8220 0.6864 0.0762 17702TIP3 OH2 9679 5.377 11.541 1.845 -0.5861 -0.2412 -0.3214 17702TIP3 H1 9680 5.349 11.489 1.769 0.6272 0.4864 -1.3056 17702TIP3 H2 9681 5.344 11.629 1.827 -1.2205 -0.2964 0.5369 17703TIP3 OH2 9682 0.111 2.068 2.794 0.2895 0.9203 0.9888 17703TIP3 H1 9683 0.096 2.161 2.780 -0.6963 0.2864 -4.1196 17703TIP3 H2 9684 0.200 2.052 2.763 -0.5130 -0.1340 -0.9483 17704TIP3 OH2 9685 5.478 2.154 1.326 -0.2550 0.0559 0.2652 17704TIP3 H1 9686 5.393 2.127 1.362 0.0404 -1.1506 0.0794 17704TIP3 H2 9687 5.507 2.224 1.385 -1.4606 0.6328 0.2135 17705TIP3 OH2 9688 7.426 3.887 9.692 0.1093 0.1656 0.1703 17705TIP3 H1 9689 7.428 3.838 9.774 -1.9334 -1.4127 -0.6267 17705TIP3 H2 9690 7.493 3.954 9.702 -0.0673 0.0159 3.1082 17706TIP3 OH2 9691 7.551 10.518 2.926 0.1621 -0.9640 0.4014 17706TIP3 H1 9692 7.618 10.480 2.983 0.4039 -0.1687 0.6676 17706TIP3 H2 9693 7.589 10.514 2.839 0.5134 -0.6457 0.5337 17707TIP3 OH2 9694 10.392 11.625 2.106 -0.2234 0.0131 0.0424 17707TIP3 H1 9695 10.317 11.623 2.166 -0.4137 -0.3971 -0.1977 17707TIP3 H2 9696 10.418 11.717 2.102 -2.2028 0.5783 -1.6742 17708TIP3 OH2 9697 0.923 4.491 2.936 -0.4700 -0.2833 0.6632 17708TIP3 H1 9698 0.879 4.424 2.988 0.4126 -0.6953 0.9145 17708TIP3 H2 9699 0.867 4.568 2.942 -2.2469 -1.3820 -0.7801 17709TIP3 OH2 9700 3.498 4.653 11.197 0.1516 0.5084 0.7169 17709TIP3 H1 9701 3.537 4.597 11.130 1.2945 2.1854 -0.1087 17709TIP3 H2 9702 3.404 4.651 11.178 0.4999 1.5616 -1.5305 17710TIP3 OH2 9703 11.443 3.406 0.531 -0.8814 -0.2377 0.1044 17710TIP3 H1 9704 11.387 3.329 0.530 -1.5716 0.2525 -1.2223 17710TIP3 H2 9705 11.384 3.479 0.543 -0.4668 0.2393 -0.6861 17711TIP3 OH2 9706 6.014 0.115 0.988 0.6737 0.2593 0.2723 17711TIP3 H1 9707 6.020 0.022 1.009 -0.3698 0.2560 0.6286 17711TIP3 H2 9708 5.957 0.117 0.911 -0.0059 0.6594 0.7801 17712TIP3 OH2 9709 8.919 10.650 9.066 -0.2481 -0.7035 -0.1129 17712TIP3 H1 9710 8.836 10.643 9.020 -1.2652 -1.4190 1.7366 17712TIP3 H2 9711 8.985 10.646 8.997 -1.7051 -1.0122 -1.5513 17713TIP3 OH2 9712 5.163 3.667 1.338 0.5657 -0.1561 0.7473 17713TIP3 H1 9713 5.117 3.629 1.263 -2.4198 2.3047 1.1546 17713TIP3 H2 9714 5.194 3.591 1.388 -0.4367 -1.9007 -1.1413 17714TIP3 OH2 9715 1.630 6.800 11.175 -0.3565 -0.7103 0.1328 17714TIP3 H1 9716 1.535 6.807 11.171 -0.1950 1.7814 -0.8011 17714TIP3 H2 9717 1.659 6.816 11.085 0.9739 -1.6126 0.3667 17715TIP3 OH2 9718 7.447 11.452 10.778 -0.4005 0.0674 -0.1658 17715TIP3 H1 9719 7.462 11.545 10.766 1.3506 0.0720 1.4157 17715TIP3 H2 9720 7.510 11.410 10.720 1.5379 -0.0039 1.8325 17716TIP3 OH2 9721 2.104 8.076 11.590 0.3191 0.0372 0.0611 17716TIP3 H1 9722 2.149 8.148 11.634 -0.4432 -0.3847 1.6359 17716TIP3 H2 9723 2.090 8.012 11.659 -1.5560 -0.3681 -0.6383 17717TIP3 OH2 9724 2.353 10.248 2.955 0.8296 -0.6840 -0.6040 17717TIP3 H1 9725 2.293 10.320 2.978 0.0782 -0.7101 -2.3162 17717TIP3 H2 9726 2.399 10.229 3.036 -0.7671 0.0290 0.5385 17718TIP3 OH2 9727 3.283 2.018 1.733 -0.2058 0.5676 -0.3658 17718TIP3 H1 9728 3.267 1.943 1.791 1.2134 1.0025 0.6204 17718TIP3 H2 9729 3.248 1.990 1.648 1.1933 -1.6401 -0.2840 17719TIP3 OH2 9730 1.636 6.931 10.935 -0.2285 0.2307 -0.1648 17719TIP3 H1 9731 1.577 6.926 10.860 -1.9221 -2.7146 1.2050 17719TIP3 H2 9732 1.608 7.008 10.983 0.1781 1.5347 -1.9062 17720TIP3 OH2 9733 3.884 1.899 1.618 0.1600 0.1388 0.1574 17720TIP3 H1 9734 3.808 1.924 1.565 0.2889 -1.9303 -1.1258 17720TIP3 H2 9735 3.933 1.980 1.630 -1.1147 1.1000 -0.8870 17721TIP3 OH2 9736 8.437 8.531 4.759 -0.6687 -0.6446 -0.0481 17721TIP3 H1 9737 8.532 8.524 4.754 -0.6096 -1.0542 1.2350 17721TIP3 H2 9738 8.409 8.555 4.671 0.7461 0.9293 -0.1063 17722TIP3 OH2 9739 4.670 0.585 11.375 0.0568 -0.2640 0.0060 17722TIP3 H1 9740 4.766 0.587 11.376 0.0611 -0.1736 -0.3710 17722TIP3 H2 9741 4.647 0.523 11.443 0.3879 -0.3648 0.0293 17723TIP3 OH2 9742 1.692 8.687 2.748 0.5504 0.1397 0.3694 17723TIP3 H1 9743 1.660 8.597 2.740 -2.0425 1.0483 -0.2755 17723TIP3 H2 9744 1.639 8.726 2.816 0.7101 1.5658 -0.2951 17724TIP3 OH2 9745 11.429 7.109 0.355 0.3140 0.3993 0.3281 17724TIP3 H1 9746 11.366 7.066 0.297 0.8794 -0.6143 0.4491 17724TIP3 H2 9747 11.498 7.141 0.296 -0.2290 1.4050 0.2090 17725TIP3 OH2 9748 3.641 11.759 12.225 -0.2965 -0.8989 0.4874 17725TIP3 H1 9749 3.704 11.768 12.297 -0.2265 -1.2680 0.4728 17725TIP3 H2 9750 3.596 11.844 12.222 -1.5917 -1.4948 2.1578 17726TIP3 OH2 9751 8.927 6.035 9.243 -0.3921 -0.2242 0.9457 17726TIP3 H1 9752 9.018 6.066 9.242 -0.4621 -0.0320 0.4970 17726TIP3 H2 9753 8.933 5.942 9.222 -0.3740 -0.0055 -0.0543 17727TIP3 OH2 9754 1.171 3.218 3.915 0.4480 -0.4159 -0.5932 17727TIP3 H1 9755 1.177 3.314 3.920 1.1228 -0.4177 -1.1482 17727TIP3 H2 9756 1.108 3.194 3.983 1.4149 0.3094 0.6163 17728TIP3 OH2 9757 7.366 5.229 8.319 0.1106 -0.0463 0.0406 17728TIP3 H1 9758 7.364 5.185 8.234 -0.8854 -0.2406 0.1497 17728TIP3 H2 9759 7.279 5.216 8.355 0.8659 -1.0139 1.6342 17729TIP3 OH2 9760 7.180 8.474 8.432 0.4338 0.1000 -0.5419 17729TIP3 H1 9761 7.271 8.474 8.403 0.1587 -2.9336 -1.7347 17729TIP3 H2 9762 7.185 8.479 8.527 2.0505 -2.6128 -0.3861 17730TIP3 OH2 9763 3.176 10.713 1.407 -0.0124 -0.2298 0.8243 17730TIP3 H1 9764 3.146 10.645 1.347 -0.5997 0.5705 0.1983 17730TIP3 H2 9765 3.272 10.709 1.402 0.1075 -3.0029 3.0638 17731TIP3 OH2 9766 6.602 11.247 11.152 -0.0572 0.6344 -0.4172 17731TIP3 H1 9767 6.684 11.268 11.197 0.8858 -1.3480 -1.0870 17731TIP3 H2 9768 6.551 11.197 11.216 0.2909 -0.1521 -0.7299 17732TIP3 OH2 9769 7.855 7.635 10.470 -0.1274 -0.0851 0.3518 17732TIP3 H1 9770 7.771 7.589 10.462 0.0718 -0.4523 0.3563 17732TIP3 H2 9771 7.843 7.693 10.545 -0.4656 0.0509 0.1948 17733TIP3 OH2 9772 1.532 8.108 3.367 0.3373 -0.3338 -0.4749 17733TIP3 H1 9773 1.455 8.076 3.319 0.1963 -0.0156 -0.4645 17733TIP3 H2 9774 1.557 8.189 3.322 -1.9777 2.0155 2.0542 17734TIP3 OH2 9775 4.839 9.294 3.228 0.2488 -0.2664 -0.2469 17734TIP3 H1 9776 4.912 9.236 3.249 0.8787 1.0464 1.4664 17734TIP3 H2 9777 4.778 9.283 3.300 1.4589 2.7972 1.4175 17735TIP3 OH2 9778 8.651 4.176 3.341 -0.4499 -0.0307 -0.3997 17735TIP3 H1 9779 8.724 4.124 3.375 -0.3505 -0.1475 -0.7888 17735TIP3 H2 9780 8.632 4.238 3.411 1.2321 1.2235 -0.9820 17736TIP3 OH2 9781 11.363 9.377 9.415 -0.1479 0.1896 -0.1345 17736TIP3 H1 9782 11.429 9.439 9.447 0.7390 -1.2847 0.9926 17736TIP3 H2 9783 11.285 9.396 9.467 0.1502 0.2887 0.2736 17737TIP3 OH2 9784 1.949 9.553 12.734 -0.0556 -0.8172 0.3346 17737TIP3 H1 9785 2.045 9.552 12.739 0.0763 0.9303 -0.8474 17737TIP3 H2 9786 1.930 9.575 12.643 -1.5968 -1.5200 0.4619 17738TIP3 OH2 9787 1.656 0.558 10.846 -0.6320 0.0770 -0.1829 17738TIP3 H1 9788 1.702 0.565 10.930 1.1592 -0.8878 -1.0244 17738TIP3 H2 9789 1.655 0.648 10.812 1.8005 0.0016 -0.6729 17739TIP3 OH2 9790 0.186 0.352 8.285 0.2568 0.2476 0.1283 17739TIP3 H1 9791 0.241 0.325 8.358 0.1770 -1.2150 -0.3338 17739TIP3 H2 9792 0.179 0.447 8.294 2.1326 0.3615 0.6948 17740TIP3 OH2 9793 9.240 8.976 10.740 -0.5061 0.0956 -1.0923 17740TIP3 H1 9794 9.266 8.938 10.656 1.9554 -1.1000 0.0814 17740TIP3 H2 9795 9.172 8.918 10.773 0.1410 -0.7899 -1.2671 17741TIP3 OH2 9796 11.646 3.937 8.595 0.1112 0.1789 -0.1912 17741TIP3 H1 9797 11.565 3.920 8.642 -0.3564 -0.4603 -1.1917 17741TIP3 H2 9798 11.647 4.032 8.582 0.7206 0.5069 1.8773 17742TIP3 OH2 9799 3.901 4.821 3.175 -0.2451 0.4549 0.1738 17742TIP3 H1 9800 3.846 4.743 3.175 -2.0533 1.6452 -1.7534 17742TIP3 H2 9801 3.896 4.854 3.264 -1.8481 -0.0215 0.2799 17743TIP3 OH2 9802 6.906 4.225 9.768 -0.2517 0.3440 -0.4828 17743TIP3 H1 9803 6.918 4.133 9.745 0.3391 0.3681 -0.2754 17743TIP3 H2 9804 6.847 4.259 9.700 -1.8582 -0.5965 0.3978 17744TIP3 OH2 9805 1.109 5.651 12.198 0.3688 -0.4200 -0.6727 17744TIP3 H1 9806 1.102 5.722 12.135 -0.5437 -0.0816 -0.2053 17744TIP3 H2 9807 1.169 5.683 12.265 0.0978 -0.1554 -0.5547 17745TIP3 OH2 9808 6.024 11.577 2.838 -0.7535 0.2156 0.4414 17745TIP3 H1 9809 6.063 11.568 2.926 1.8492 1.0342 -0.5219 17745TIP3 H2 9810 6.058 11.501 2.790 -2.0566 -0.1533 0.0818 17746TIP3 OH2 9811 8.645 9.223 1.804 0.0356 -0.0112 -0.6133 17746TIP3 H1 9812 8.605 9.191 1.885 1.6246 0.7943 0.5565 17746TIP3 H2 9813 8.572 9.235 1.744 -1.1197 -1.2718 0.4663 17747TIP3 OH2 9814 10.551 3.541 0.872 0.4367 0.2510 0.4182 17747TIP3 H1 9815 10.582 3.570 0.958 -0.1068 4.4006 -0.5449 17747TIP3 H2 9816 10.623 3.563 0.812 -0.6321 1.0661 -0.6131 17748TIP3 OH2 9817 3.484 5.748 11.614 0.2414 -0.4781 0.0771 17748TIP3 H1 9818 3.485 5.727 11.708 -1.1786 -0.5100 0.1049 17748TIP3 H2 9819 3.558 5.808 11.603 0.4534 -0.4997 1.2204 17749TIP3 OH2 9820 3.470 9.166 9.874 -0.0835 -0.0070 -0.1516 17749TIP3 H1 9821 3.500 9.096 9.816 -0.2624 -0.0686 -0.1703 17749TIP3 H2 9822 3.500 9.140 9.961 0.8389 0.4568 -0.3163 17750TIP3 OH2 9823 10.761 10.984 11.209 0.0402 0.1450 0.2694 17750TIP3 H1 9824 10.678 11.032 11.212 0.1367 0.2914 1.8631 17750TIP3 H2 9825 10.815 11.032 11.147 -0.5809 0.9032 0.3045 17751TIP3 OH2 9826 1.625 9.781 8.507 0.4292 -0.0371 0.3078 17751TIP3 H1 9827 1.632 9.794 8.412 -0.2660 -1.6059 -0.0034 17751TIP3 H2 9828 1.712 9.754 8.534 0.0021 -2.4475 -0.4503 17752TIP3 OH2 9829 11.426 3.686 0.517 0.5278 -0.3729 -0.1369 17752TIP3 H1 9830 11.473 3.754 0.566 0.6387 -1.3450 1.1353 17752TIP3 H2 9831 11.344 3.674 0.564 0.6455 -1.3419 -0.1632 17753TIP3 OH2 9832 8.905 1.798 2.813 0.2969 0.1943 1.0359 17753TIP3 H1 9833 8.844 1.746 2.866 -0.2896 1.8221 2.0333 17753TIP3 H2 9834 8.848 1.847 2.753 0.7712 0.2687 0.6439 17754TIP3 OH2 9835 5.819 1.257 3.810 -0.7619 0.8613 0.5243 17754TIP3 H1 9836 5.907 1.267 3.775 -0.8936 0.6537 0.1316 17754TIP3 H2 9837 5.826 1.289 3.900 0.0426 -0.4870 0.9626 17755TIP3 OH2 9838 10.114 6.404 12.439 -0.5654 -0.3236 0.0415 17755TIP3 H1 9839 10.165 6.358 12.373 0.9861 2.0218 -0.5216 17755TIP3 H2 9840 10.105 6.340 12.510 3.5187 -0.8959 0.3356 17756TIP3 OH2 9841 11.247 10.420 8.652 0.1938 0.4349 -0.2731 17756TIP3 H1 9842 11.265 10.334 8.615 1.4722 0.3185 0.5660 17756TIP3 H2 9843 11.333 10.456 8.674 -0.4224 1.0497 1.3237 17757TIP3 OH2 9844 10.480 0.740 2.258 0.4000 -0.0641 -0.3893 17757TIP3 H1 9845 10.543 0.780 2.318 2.2150 -1.8194 -1.0281 17757TIP3 H2 9846 10.429 0.680 2.313 1.4818 -1.0281 -0.3982 17758TIP3 OH2 9847 4.945 11.897 0.588 -0.0009 0.0529 -0.0171 17758TIP3 H1 9848 4.906 11.818 0.627 -1.1142 0.4149 -0.3696 17758TIP3 H2 9849 4.891 11.969 0.620 -0.2998 0.4622 -1.3873 17759TIP3 OH2 9850 1.433 9.146 2.151 -0.1146 -0.1847 0.2126 17759TIP3 H1 9851 1.473 9.063 2.179 -0.6471 -0.1735 1.0559 17759TIP3 H2 9852 1.472 9.164 2.066 3.0182 0.7313 1.7109 17760TIP3 OH2 9853 2.510 10.586 12.188 0.0563 0.2100 0.2789 17760TIP3 H1 9854 2.535 10.615 12.100 0.7779 -0.6631 0.1794 17760TIP3 H2 9855 2.454 10.510 12.173 -0.8597 0.8146 0.5588 17761TIP3 OH2 9856 6.916 11.335 12.099 0.4343 -0.5961 0.0889 17761TIP3 H1 9857 6.873 11.420 12.094 1.2282 -0.2583 -2.4791 17761TIP3 H2 9858 6.880 11.286 12.026 3.3446 -0.7460 -1.3726 17762TIP3 OH2 9859 1.427 11.230 4.263 0.5187 -0.3032 -0.5413 17762TIP3 H1 9860 1.351 11.252 4.316 0.3013 0.6880 -1.2377 17762TIP3 H2 9861 1.474 11.164 4.314 0.8843 1.3472 1.4087 17763TIP3 OH2 9862 5.328 5.823 2.812 0.3438 0.3282 0.2189 17763TIP3 H1 9863 5.296 5.847 2.725 2.0189 0.6034 -0.3506 17763TIP3 H2 9864 5.393 5.889 2.834 -0.1192 0.3304 1.7507 17764TIP3 OH2 9865 9.304 11.117 10.312 -0.1501 -0.3147 0.2274 17764TIP3 H1 9866 9.352 11.062 10.373 -1.2023 0.2966 1.6644 17764TIP3 H2 9867 9.298 11.065 10.232 1.3590 -1.0843 0.5832 17765TIP3 OH2 9868 11.606 11.220 1.018 -0.4379 -0.0564 -0.0080 17765TIP3 H1 9869 11.574 11.228 1.108 -0.2830 -1.1795 0.1629 17765TIP3 H2 9870 11.698 11.245 1.023 -0.4673 0.0252 0.1204 17766TIP3 OH2 9871 10.210 11.729 1.123 -0.3393 0.1875 -0.2388 17766TIP3 H1 9872 10.127 11.751 1.165 -1.4879 -0.5705 -2.0318 17766TIP3 H2 9873 10.228 11.803 1.065 0.1865 0.2780 0.0317 17767TIP3 OH2 9874 10.042 8.318 9.173 -0.0023 -0.2727 -0.1511 17767TIP3 H1 9875 10.021 8.231 9.206 1.8127 -0.4937 0.5459 17767TIP3 H2 9876 9.958 8.365 9.173 -1.0240 -2.0307 -0.6675 17768TIP3 OH2 9877 9.682 2.194 9.795 0.1632 0.4162 -0.6067 17768TIP3 H1 9878 9.739 2.252 9.845 -0.1191 -0.1035 0.3552 17768TIP3 H2 9879 9.632 2.252 9.738 1.4687 0.8956 -1.2919 17769TIP3 OH2 9880 8.970 1.350 2.721 -0.4927 -1.1689 0.1244 17769TIP3 H1 9881 8.987 1.299 2.800 -0.1294 -1.7425 -0.3120 17769TIP3 H2 9882 9.014 1.301 2.651 0.1958 -0.0451 -0.2554 17770TIP3 OH2 9883 8.518 1.470 3.576 -0.2188 0.6231 -0.2771 17770TIP3 H1 9884 8.566 1.541 3.534 0.4091 0.8039 0.7150 17770TIP3 H2 9885 8.550 1.390 3.533 2.1426 0.5897 1.3714 17771TIP3 OH2 9886 11.611 6.761 1.687 -0.1641 -0.3119 0.2427 17771TIP3 H1 9887 11.617 6.775 1.593 -1.9333 -0.1995 0.1073 17771TIP3 H2 9888 11.548 6.827 1.717 1.2341 0.4169 1.7051 17772TIP3 OH2 9889 4.280 0.555 11.782 -0.1657 0.1509 -0.0060 17772TIP3 H1 9890 4.328 0.633 11.809 1.1789 -0.2979 -1.0011 17772TIP3 H2 9891 4.189 0.573 11.805 0.4362 1.0893 1.7980 17773TIP3 OH2 9892 7.398 1.388 0.513 0.5159 0.5866 -0.4863 17773TIP3 H1 9893 7.390 1.411 0.605 1.0222 1.0371 -0.5502 17773TIP3 H2 9894 7.393 1.292 0.511 2.6095 0.4232 0.2373 17774TIP3 OH2 9895 2.973 3.312 3.905 -0.1122 -0.0238 -0.1778 17774TIP3 H1 9896 2.984 3.348 3.993 0.7122 -1.6184 0.4239 17774TIP3 H2 9897 3.051 3.257 3.892 -0.9014 -0.9068 -1.3477 17775TIP3 OH2 9898 10.910 9.992 11.731 0.2092 0.1113 -0.1623 17775TIP3 H1 9899 10.986 10.034 11.771 0.6510 -0.1221 -0.7365 17775TIP3 H2 9900 10.834 10.042 11.764 0.4481 -0.6951 1.7793 17776TIP3 OH2 9901 7.851 11.732 4.015 -0.3043 0.1986 0.1841 17776TIP3 H1 9902 7.841 11.780 4.097 0.8736 -0.1538 0.5441 17776TIP3 H2 9903 7.797 11.654 4.025 -2.3225 1.4381 -0.4437 17777TIP3 OH2 9904 1.465 0.234 1.559 0.8815 0.4774 0.5770 17777TIP3 H1 9905 1.376 0.211 1.585 0.4982 0.9931 -0.2276 17777TIP3 H2 9906 1.503 0.276 1.636 0.3507 0.4619 0.8478 17778TIP3 OH2 9907 3.175 3.990 2.059 0.0754 -0.6871 0.0754 17778TIP3 H1 9908 3.195 4.002 1.967 0.1564 0.6343 0.2411 17778TIP3 H2 9909 3.102 3.929 2.060 -0.1615 -0.4372 -0.8862 17779TIP3 OH2 9910 7.036 1.578 0.947 -0.4228 0.3077 -0.1155 17779TIP3 H1 9911 7.122 1.597 0.985 0.1834 -0.0775 -1.2363 17779TIP3 H2 9912 7.008 1.497 0.991 1.6979 -1.9435 -2.5852 17780TIP3 OH2 9913 6.162 6.150 4.273 0.2804 -0.1285 -0.1388 17780TIP3 H1 9914 6.169 6.089 4.346 -1.2029 -0.5772 -0.3255 17780TIP3 H2 9915 6.172 6.237 4.312 0.7039 -0.4235 0.4051 17781TIP3 OH2 9916 6.332 2.530 10.709 0.2094 0.0334 0.0708 17781TIP3 H1 9917 6.350 2.458 10.769 0.9308 1.2786 1.4172 17781TIP3 H2 9918 6.323 2.607 10.766 1.4202 1.3593 -1.4406 17782TIP3 OH2 9919 4.173 9.301 12.380 0.5203 0.4429 -0.1936 17782TIP3 H1 9920 4.243 9.323 12.318 0.5907 0.0562 -0.2571 17782TIP3 H2 9921 4.194 9.212 12.408 1.0666 0.9858 1.1758 17783TIP3 OH2 9922 6.908 0.333 0.582 -0.3604 -0.0995 -0.8042 17783TIP3 H1 9923 6.873 0.285 0.507 0.6104 -3.5274 0.7553 17783TIP3 H2 9924 6.986 0.376 0.548 -0.0528 -1.4075 -1.8264 17784TIP3 OH2 9925 10.689 7.746 9.838 0.0688 0.2685 -0.1161 17784TIP3 H1 9926 10.619 7.777 9.781 0.1931 -0.4366 -0.6536 17784TIP3 H2 9927 10.756 7.712 9.779 0.3690 -0.1139 0.4350 17785TIP3 OH2 9928 0.613 5.369 12.224 -0.0716 -0.1477 -0.6249 17785TIP3 H1 9929 0.559 5.358 12.146 2.2909 0.7724 -2.5139 17785TIP3 H2 9930 0.580 5.450 12.264 -0.3214 0.2259 -1.5489 17786TIP3 OH2 9931 9.156 4.381 12.829 0.2982 -0.0822 -0.5047 17786TIP3 H1 9932 9.205 4.423 12.899 -1.2807 0.1064 0.5429 17786TIP3 H2 9933 9.132 4.295 12.865 0.2869 -0.3638 -1.1766 17787TIP3 OH2 9934 9.685 7.079 11.473 -0.3046 0.5332 0.5307 17787TIP3 H1 9935 9.653 7.159 11.434 -0.8126 -0.4132 -1.0925 17787TIP3 H2 9936 9.608 7.038 11.513 -0.7445 -0.6707 -1.4503 17788TIP3 OH2 9937 5.803 5.791 12.936 0.3086 -0.2718 0.6757 17788TIP3 H1 9938 5.847 5.747 12.863 1.1759 -0.2382 1.1674 17788TIP3 H2 9939 5.830 5.742 13.013 -2.1701 -1.5618 0.8429 17789TIP3 OH2 9940 10.551 11.474 2.801 -0.6709 -0.2130 -0.2739 17789TIP3 H1 9941 10.466 11.517 2.808 -0.4844 -0.1414 2.1820 17789TIP3 H2 9942 10.613 11.546 2.789 -0.8642 -0.2470 -1.7496 17790TIP3 OH2 9943 4.467 6.628 1.544 0.3812 -0.4825 -0.0074 17790TIP3 H1 9944 4.524 6.642 1.469 -0.3108 1.6559 -0.2304 17790TIP3 H2 9945 4.525 6.628 1.619 0.8567 -0.0565 -0.3660 17791TIP3 OH2 9946 4.818 6.469 12.330 0.6522 0.0117 -0.1121 17791TIP3 H1 9947 4.854 6.549 12.292 -1.7386 1.9461 1.4121 17791TIP3 H2 9948 4.766 6.430 12.259 0.8990 0.4067 -0.5175 17792TIP3 OH2 9949 2.281 3.211 3.219 -0.3713 -0.0928 -0.9491 17792TIP3 H1 9950 2.362 3.181 3.176 0.1330 1.6686 -1.3110 17792TIP3 H2 9951 2.293 3.187 3.311 0.4555 -0.0646 -1.0400 17793TIP3 OH2 9952 3.639 9.765 12.101 0.0389 -0.0759 -0.8910 17793TIP3 H1 9953 3.706 9.782 12.167 0.1405 0.4935 -1.1302 17793TIP3 H2 9954 3.557 9.791 12.144 -0.1481 -1.5222 -0.3125 17794TIP3 OH2 9955 0.774 7.684 3.434 -0.5198 -0.0629 -0.0051 17794TIP3 H1 9956 0.775 7.766 3.483 1.0451 0.2609 -0.5193 17794TIP3 H2 9957 0.712 7.699 3.362 -1.9004 -0.1234 1.1345 17795TIP3 OH2 9958 9.939 10.095 10.000 0.0931 -0.1424 -0.1096 17795TIP3 H1 9959 9.963 10.069 9.911 0.6630 0.3870 -0.1240 17795TIP3 H2 9960 9.937 10.014 10.049 -0.4130 -0.4624 -0.6489 17796TIP3 OH2 9961 8.800 6.397 12.315 0.3750 0.2632 0.5319 17796TIP3 H1 9962 8.753 6.406 12.398 -1.5406 -0.0735 -0.4741 17796TIP3 H2 9963 8.742 6.436 12.250 2.9870 3.0216 -0.3743 17797TIP3 OH2 9964 8.431 7.560 9.728 0.0384 -0.2556 0.5025 17797TIP3 H1 9965 8.472 7.564 9.814 -0.0720 -1.2164 0.6048 17797TIP3 H2 9966 8.396 7.649 9.714 1.4402 0.3480 0.7390 17798TIP3 OH2 9967 0.148 2.090 8.206 -0.4703 -0.1783 0.4621 17798TIP3 H1 9968 0.212 2.077 8.136 0.0671 1.8736 0.5000 17798TIP3 H2 9969 0.065 2.107 8.160 -0.9169 -2.2150 0.4104 17799TIP3 OH2 9970 6.638 1.495 8.573 -0.1848 0.5992 -0.3064 17799TIP3 H1 9971 6.644 1.440 8.651 0.3398 2.8372 1.3431 17799TIP3 H2 9972 6.595 1.440 8.508 2.0559 -2.4298 0.5380 17800TIP3 OH2 9973 11.141 1.452 1.111 0.3839 -0.0029 -0.1854 17800TIP3 H1 9974 11.107 1.535 1.145 1.6565 1.1558 -1.5718 17800TIP3 H2 9975 11.069 1.416 1.060 -0.2299 0.1741 0.5410 17801TIP3 OH2 9976 7.423 5.210 0.092 0.4591 -0.0514 -0.0040 17801TIP3 H1 9977 7.474 5.254 0.160 -0.3190 -0.0472 0.5892 17801TIP3 H2 9978 7.341 5.258 0.088 0.2110 -0.5006 -0.4345 17802TIP3 OH2 9979 9.389 4.350 0.867 -0.4025 -0.6489 -0.5121 17802TIP3 H1 9980 9.326 4.367 0.937 0.2149 0.5656 -0.2441 17802TIP3 H2 9981 9.469 4.393 0.895 -0.2992 0.3403 -2.1949 17803TIP3 OH2 9982 0.034 7.053 1.131 0.1956 -0.8077 -0.1419 17803TIP3 H1 9983 -0.014 7.086 1.055 0.7165 -0.8385 -0.4948 17803TIP3 H2 9984 0.066 6.967 1.104 1.2267 -0.4047 -0.2685 17804TIP3 OH2 9985 3.855 4.893 3.426 0.3452 -0.0904 -0.1043 17804TIP3 H1 9986 3.894 4.977 3.400 1.0066 -0.2275 0.4267 17804TIP3 H2 9987 3.773 4.918 3.469 0.7469 0.3150 0.4399 17805TIP3 OH2 9988 11.169 8.373 1.102 0.8258 0.0621 0.3080 17805TIP3 H1 9989 11.192 8.429 1.177 1.8414 1.1336 -0.7661 17805TIP3 H2 9990 11.092 8.415 1.063 1.7097 0.8762 -0.6182 17806TIP3 OH2 9991 0.076 10.211 1.049 0.3345 -0.7680 -0.0416 17806TIP3 H1 9992 0.156 10.224 1.101 -1.2310 -0.3559 2.4242 17806TIP3 H2 9993 0.065 10.116 1.046 -0.1374 -0.7810 1.4071 17807TIP3 OH2 9994 11.586 8.561 0.392 -0.1249 0.1333 0.2355 17807TIP3 H1 9995 11.608 8.649 0.363 -0.0443 -0.0478 -0.2707 17807TIP3 H2 9996 11.491 8.556 0.388 -0.1325 0.2121 0.3151 17808TIP3 OH2 9997 9.884 4.118 2.516 0.3359 -0.2532 0.3903 17808TIP3 H1 9998 9.837 4.172 2.452 -1.0059 -0.9093 0.7973 17808TIP3 H2 9999 9.915 4.181 2.581 -0.9494 0.0832 0.7012 17809TIP3 OH210000 0.150 9.859 2.512 -0.3861 -0.8512 0.3637 17809TIP3 H110001 0.209 9.906 2.453 1.5669 -0.9162 2.1407 17809TIP3 H210002 0.122 9.925 2.575 0.8223 -1.6049 1.7337 17810TIP3 OH210003 1.538 10.934 2.954 -0.2925 0.0971 0.1708 17810TIP3 H110004 1.567 11.012 3.002 1.0215 0.9407 -1.8070 17810TIP3 H210005 1.521 10.967 2.865 -0.7833 -1.6891 -0.4265 17811TIP3 OH210006 3.977 4.524 3.849 -0.2470 -0.1301 0.0435 17811TIP3 H110007 3.883 4.542 3.848 -0.1848 0.1985 -0.9104 17811TIP3 H210008 4.011 4.577 3.922 -0.7389 0.0639 0.1340 17812TIP3 OH210009 11.489 1.202 2.017 0.1596 0.1891 -0.3324 17812TIP3 H110010 11.523 1.277 1.969 0.8519 -0.1372 -0.3599 17812TIP3 H210011 11.397 1.224 2.034 0.3620 1.0496 -0.3127 17813TIP3 OH210012 1.766 10.546 1.712 0.2770 -0.4790 -0.1912 17813TIP3 H110013 1.816 10.471 1.679 -2.1482 -1.5519 -1.7377 17813TIP3 H210014 1.788 10.618 1.652 1.6421 -0.2616 0.5327 17814TIP3 OH210015 5.838 9.485 1.864 -0.3768 0.0567 -0.8420 17814TIP3 H110016 5.850 9.447 1.951 0.7897 1.7966 -0.1714 17814TIP3 H210017 5.791 9.418 1.814 -0.4223 -1.2796 0.8996 17815TIP3 OH210018 11.056 4.307 3.711 -0.0309 0.4685 0.0811 17815TIP3 H110019 11.090 4.382 3.759 1.0553 -0.9535 1.6730 17815TIP3 H210020 11.128 4.280 3.653 0.1170 -0.1598 0.5422 17816TIP3 OH210021 3.040 0.775 1.130 -0.4053 -0.2646 -0.3493 17816TIP3 H110022 3.088 0.737 1.204 -0.4107 -2.8141 -1.5397 17816TIP3 H210023 2.963 0.718 1.119 -0.6878 0.3634 -1.9724 17817TIP3 OH210024 9.402 8.503 8.598 -0.1156 -0.0591 -0.1586 17817TIP3 H110025 9.308 8.516 8.610 -0.1015 -0.7209 0.8506 17817TIP3 H210026 9.436 8.589 8.576 -1.0153 0.1002 -0.9477 17818TIP3 OH210027 2.068 9.614 10.732 -0.2447 0.0758 -0.2454 17818TIP3 H110028 1.978 9.623 10.700 -1.4967 -0.2918 2.7766 17818TIP3 H210029 2.066 9.657 10.818 2.5772 0.2903 -0.2204 17819TIP3 OH210030 2.535 7.332 11.407 0.1904 -0.0039 0.1351 17819TIP3 H110031 2.462 7.278 11.435 -0.8437 1.8465 1.2135 17819TIP3 H210032 2.608 7.305 11.463 0.2897 -1.6031 -0.7015 17820TIP3 OH210033 8.720 9.752 2.164 0.2974 0.1947 0.4190 17820TIP3 H110034 8.691 9.738 2.254 -0.3289 -2.2167 -0.0705 17820TIP3 H210035 8.646 9.793 2.120 -0.1157 -0.3742 0.5749 17821TIP3 OH210036 6.275 10.679 9.631 0.0908 0.2663 0.2872 17821TIP3 H110037 6.322 10.761 9.641 -0.5881 0.8352 -0.9360 17821TIP3 H210038 6.342 10.611 9.640 1.0511 1.0260 -0.8424 17822TIP3 OH210039 8.249 2.325 9.082 0.0999 -0.0978 0.1039 17822TIP3 H110040 8.233 2.418 9.095 -0.9318 -0.4150 1.4059 17822TIP3 H210041 8.286 2.296 9.166 -0.1856 -0.9659 -0.0591 17823TIP3 OH210042 7.748 3.714 2.648 -0.2080 0.4648 0.1438 17823TIP3 H110043 7.801 3.658 2.705 -1.2153 -0.3063 0.3560 17823TIP3 H210044 7.808 3.783 2.620 0.8842 -0.3309 0.4330 17824TIP3 OH210045 1.860 5.435 2.107 -0.5442 -0.1223 -0.3092 17824TIP3 H110046 1.834 5.372 2.175 -1.4863 0.4466 -0.1250 17824TIP3 H210047 1.813 5.408 2.029 -0.9032 0.3051 -0.2464 17825TIP3 OH210048 5.536 8.361 4.668 -0.0034 -0.4781 0.2533 17825TIP3 H110049 5.588 8.347 4.747 1.7366 0.2430 -0.7224 17825TIP3 H210050 5.491 8.445 4.684 1.2863 0.2832 0.0168 17826TIP3 OH210051 1.035 0.847 3.403 0.7858 -0.3027 -0.1792 17826TIP3 H110052 1.060 0.929 3.445 -1.0737 0.2220 0.0152 17826TIP3 H210053 1.020 0.787 3.476 -0.4067 -0.0043 -0.1478 17827TIP3 OH210054 8.459 4.021 12.705 0.2824 -0.4105 -0.5659 17827TIP3 H110055 8.400 4.071 12.762 -0.1683 -1.2037 -0.3246 17827TIP3 H210056 8.505 3.961 12.765 2.4944 1.2098 -0.4906 17828TIP3 OH210057 9.054 1.523 1.943 0.0415 0.4447 -0.3954 17828TIP3 H110058 9.129 1.573 1.977 -0.3294 0.3056 0.6756 17828TIP3 H210059 9.010 1.490 2.022 0.7911 -2.3488 -1.0111 17829TIP3 OH210060 11.780 10.640 11.508 -0.3164 0.3252 0.2317 17829TIP3 H110061 11.706 10.594 11.470 0.2721 -0.7829 0.3830 17829TIP3 H210062 11.821 10.576 11.566 -0.1503 1.4177 1.3589 17830TIP3 OH210063 8.332 9.619 2.711 -0.2971 -0.0487 -0.0754 17830TIP3 H110064 8.424 9.621 2.684 0.2862 0.6889 1.8075 17830TIP3 H210065 8.283 9.607 2.630 1.5158 -1.7655 -0.9827 17831TIP3 OH210066 0.960 1.043 11.236 -0.4429 -0.5525 0.0197 17831TIP3 H110067 0.879 1.094 11.244 0.3624 0.8058 -0.0612 17831TIP3 H210068 0.945 0.965 11.288 -1.5247 0.0580 0.6519 17832TIP3 OH210069 9.487 3.432 1.017 0.1098 0.1595 0.0658 17832TIP3 H110070 9.394 3.419 1.036 -0.1283 1.1230 -0.3626 17832TIP3 H210071 9.523 3.344 1.013 -0.4557 -0.1886 1.7971 17833TIP3 OH210072 5.207 11.642 2.948 0.3931 -0.2107 1.0057 17833TIP3 H110073 5.199 11.722 2.896 2.0282 -0.3990 0.3969 17833TIP3 H210074 5.225 11.573 2.883 -0.1254 -0.9169 1.5973 17834TIP3 OH210075 9.201 11.386 11.272 0.8096 -0.2534 0.2375 17834TIP3 H110076 9.259 11.452 11.233 0.7443 -0.5732 -0.3997 17834TIP3 H210077 9.113 11.422 11.260 0.7386 -0.6773 -0.5424 17835TIP3 OH210078 9.640 11.883 4.430 -0.5356 -0.2952 0.0629 17835TIP3 H110079 9.692 11.804 4.413 1.6775 0.9696 0.5174 17835TIP3 H210080 9.705 11.952 4.442 -2.3962 1.8416 -1.2984 17836TIP3 OH210081 9.951 6.837 1.755 -0.1029 -0.2123 -0.2634 17836TIP3 H110082 10.012 6.782 1.803 -0.7550 -0.4832 0.2769 17836TIP3 H210083 9.884 6.777 1.723 -1.6633 0.4019 1.6413 17837TIP3 OH210084 6.991 10.391 12.854 0.1135 -0.1381 0.1715 17837TIP3 H110085 6.941 10.451 12.799 3.1763 1.5963 -0.9811 17837TIP3 H210086 6.965 10.413 12.943 0.5950 2.4545 -0.2604 17838TIP3 OH210087 5.942 9.000 8.224 -0.5216 -0.0093 0.3849 17838TIP3 H110088 6.013 9.058 8.198 -0.4046 -0.5119 -0.4465 17838TIP3 H210089 5.866 9.058 8.234 0.2554 0.7423 2.5812 17839TIP3 OH210090 7.792 9.547 3.444 -0.3144 0.4122 -0.0746 17839TIP3 H110091 7.775 9.612 3.376 -1.3334 0.5539 0.2840 17839TIP3 H210092 7.820 9.599 3.520 0.7653 0.2586 -0.3538 17840TIP3 OH210093 7.773 1.522 2.973 0.4375 -0.1053 0.0641 17840TIP3 H110094 7.806 1.520 2.883 -0.6673 -0.6133 -0.3472 17840TIP3 H210095 7.680 1.502 2.965 0.0075 1.2499 1.1917 17841TIP3 OH210096 0.551 3.271 10.272 0.0094 0.5219 0.3503 17841TIP3 H110097 0.516 3.184 10.250 0.6353 0.5491 -0.7981 17841TIP3 H210098 0.637 3.274 10.232 0.9077 0.9030 2.1792 17842TIP3 OH210099 1.244 3.886 10.872 -0.1219 -0.5758 -0.4822 17842TIP3 H110100 1.175 3.823 10.896 -1.4550 0.7365 -0.7010 17842TIP3 H210101 1.282 3.913 10.956 -0.1145 -1.0506 -0.3311 17843TIP3 OH210102 11.777 0.236 8.821 -0.0762 0.1440 0.1241 17843TIP3 H110103 11.692 0.276 8.807 0.4402 1.1701 -0.1909 17843TIP3 H210104 11.810 0.218 8.733 0.5804 0.9735 0.1853 17844TIP3 OH210105 3.562 6.167 10.380 -0.8146 -0.1191 0.5418 17844TIP3 H110106 3.655 6.187 10.373 -0.3611 -1.9232 0.9258 17844TIP3 H210107 3.529 6.225 10.449 0.1160 0.2302 0.6971 17845TIP3 OH210108 2.309 7.325 1.901 0.4512 -0.3365 0.0376 17845TIP3 H110109 2.304 7.364 1.989 1.4349 1.5483 -0.6903 17845TIP3 H210110 2.225 7.280 1.890 0.1244 -0.2298 1.7562 17846TIP3 OH210111 10.777 2.039 0.720 0.0503 0.4560 -0.1668 17846TIP3 H110112 10.736 2.063 0.803 0.8714 0.8466 0.1333 17846TIP3 H210113 10.870 2.031 0.740 0.1369 -0.4463 -0.8279 17847TIP3 OH210114 3.257 5.009 3.297 0.0438 0.3264 0.7808 17847TIP3 H110115 3.207 4.940 3.254 0.5794 1.2726 -1.5197 17847TIP3 H210116 3.219 5.015 3.385 -2.0385 -0.8179 0.0333 17848TIP3 OH210117 5.488 11.491 9.761 -0.7099 -0.0445 -0.3845 17848TIP3 H110118 5.543 11.569 9.748 2.0357 -1.9808 -1.3630 17848TIP3 H210119 5.482 11.482 9.856 0.1891 0.5438 -0.2536 17849TIP3 OH210120 10.558 3.673 10.190 -0.2389 -0.3698 -0.4932 17849TIP3 H110121 10.497 3.730 10.236 -1.3755 -2.9596 1.4268 17849TIP3 H210122 10.521 3.663 10.103 -1.7245 -0.6252 0.1462 17850TIP3 OH210123 4.586 8.079 4.890 0.2264 -0.1138 -0.0568 17850TIP3 H110124 4.520 8.066 4.822 -1.0642 -0.0503 1.1349 17850TIP3 H210125 4.656 8.017 4.868 -0.9818 -1.3811 -0.4549 17851TIP3 OH210126 6.923 5.847 1.374 -0.1521 -0.0705 -0.0722 17851TIP3 H110127 6.854 5.913 1.368 -1.2446 -1.1982 -0.3951 17851TIP3 H210128 6.960 5.844 1.285 0.7620 0.9589 0.2457 17852TIP3 OH210129 0.063 3.723 1.614 0.3552 0.4840 0.5341 17852TIP3 H110130 -0.016 3.753 1.659 -0.0182 0.7133 -0.2605 17852TIP3 H210131 0.123 3.698 1.685 -0.6614 -0.3055 1.1424 17853TIP3 OH210132 10.975 9.982 8.621 0.0470 0.0502 0.6691 17853TIP3 H110133 11.062 9.971 8.583 -0.1263 0.4074 0.1615 17853TIP3 H210134 10.975 10.073 8.653 0.0190 -0.0919 1.0857 17854TIP3 OH210135 8.037 1.833 3.128 -0.4733 0.4876 -0.8355 17854TIP3 H110136 8.072 1.802 3.212 0.7642 1.2366 -1.0443 17854TIP3 H210137 7.944 1.811 3.131 -0.2571 -0.3603 0.3280 17855TIP3 OH210138 0.092 1.953 0.617 -0.8101 0.2719 0.5456 17855TIP3 H110139 0.054 2.037 0.592 -1.0057 0.2902 0.8976 17855TIP3 H210140 0.016 1.896 0.630 -0.6866 0.0996 0.5145 17856TIP3 OH210141 5.345 1.101 3.957 -0.2891 -1.0173 0.4091 17856TIP3 H110142 5.432 1.120 3.922 0.4945 0.4090 2.8658 17856TIP3 H210143 5.292 1.176 3.932 0.0068 -0.4803 1.3268 17857TIP3 OH210144 5.464 5.616 2.674 0.1447 0.9582 -0.0010 17857TIP3 H110145 5.399 5.649 2.736 -0.8690 -0.7435 -0.1037 17857TIP3 H210146 5.538 5.676 2.683 0.2226 0.5645 3.1545 17858TIP3 OH210147 7.017 4.274 0.457 -0.3638 0.0463 -0.5046 17858TIP3 H110148 7.010 4.298 0.365 0.6550 -0.5975 -0.7709 17858TIP3 H210149 6.955 4.331 0.502 0.9255 2.2018 -1.2827 17859TIP3 OH210150 6.780 11.794 10.010 -0.2153 -0.2532 0.2322 17859TIP3 H110151 6.711 11.788 10.076 0.5124 -0.4946 0.9879 17859TIP3 H210152 6.789 11.888 9.993 0.6622 -0.0649 1.6447 17860TIP3 OH210153 11.419 6.903 1.280 0.1182 0.1968 -0.0473 17860TIP3 H110154 11.366 6.954 1.341 -0.1380 2.2311 -1.8637 17860TIP3 H210155 11.355 6.856 1.226 0.0825 1.9772 -1.6680 17861TIP3 OH210156 6.771 9.714 1.006 0.4906 -0.1605 0.3799 17861TIP3 H110157 6.845 9.748 0.955 -1.2970 2.7000 -0.5508 17861TIP3 H210158 6.743 9.635 0.960 0.5464 0.9294 -1.6182 17862TIP3 OH210159 7.924 8.975 1.567 -0.7705 0.3944 -0.3709 17862TIP3 H110160 7.832 8.992 1.548 -0.9704 -0.2129 0.0194 17862TIP3 H210161 7.943 9.028 1.644 -1.1821 -0.5141 0.3796 17863TIP3 OH210162 1.931 4.335 3.647 0.3049 -0.0940 0.1814 17863TIP3 H110163 1.959 4.395 3.578 0.5316 -2.2280 -1.6776 17863TIP3 H210164 1.974 4.368 3.726 0.7784 1.8848 -0.8322 17864TIP3 OH210165 11.677 10.877 0.426 0.0259 0.3283 0.6544 17864TIP3 H110166 11.660 10.791 0.388 1.7048 -0.0063 0.5800 17864TIP3 H210167 11.733 10.922 0.363 -1.6950 1.9347 0.1783 17865TIP3 OH210168 4.316 11.875 3.612 0.7216 0.3847 0.4359 17865TIP3 H110169 4.248 11.874 3.544 1.5326 -0.0951 -0.3939 17865TIP3 H210170 4.395 11.904 3.566 1.4329 -0.5844 1.0236 17866TIP3 OH210171 5.778 8.494 1.853 -0.1468 -0.1460 0.5397 17866TIP3 H110172 5.869 8.485 1.822 0.1417 0.5330 1.1759 17866TIP3 H210173 5.776 8.446 1.935 -0.2139 0.3216 0.8128 17867TIP3 OH210174 8.986 5.825 12.881 0.1538 0.0579 0.2756 17867TIP3 H110175 9.071 5.836 12.923 0.3874 -1.3231 0.2127 17867TIP3 H210176 8.959 5.914 12.857 1.5758 0.5172 0.2892 17868TIP3 OH210177 10.909 11.507 12.800 0.3107 0.7070 -0.2993 17868TIP3 H110178 10.954 11.554 12.730 -0.7779 0.4470 -1.2069 17868TIP3 H210179 10.854 11.443 12.754 0.0144 0.1289 0.8220 17869TIP3 OH210180 4.047 8.018 8.622 -0.0188 0.0765 0.9867 17869TIP3 H110181 4.110 7.947 8.607 0.2987 0.2538 1.4365 17869TIP3 H210182 3.971 7.975 8.660 -0.6519 -0.3070 -0.6407 17870TIP3 OH210183 8.224 5.214 11.558 -0.5921 0.4932 -0.3262 17870TIP3 H110184 8.167 5.253 11.624 -0.6129 0.5967 -0.4045 17870TIP3 H210185 8.165 5.180 11.491 -0.5343 2.7703 -1.6355 17871TIP3 OH210186 6.097 4.315 8.263 0.5758 0.0436 0.6297 17871TIP3 H110187 6.067 4.349 8.348 -0.1017 -1.2421 0.9320 17871TIP3 H210188 6.085 4.221 8.270 3.7225 -0.4893 0.3551 17872TIP3 OH210189 4.992 10.091 3.783 0.6801 -0.4294 -0.2265 17872TIP3 H110190 5.016 10.007 3.744 -1.2479 -1.4679 0.6493 17872TIP3 H210191 4.903 10.108 3.751 0.4526 0.4979 0.8352 17873TIP3 OH210192 4.305 2.621 8.431 0.1289 -0.5381 0.2647 17873TIP3 H110193 4.272 2.555 8.370 0.9306 -1.2158 0.5401 17873TIP3 H210194 4.327 2.571 8.510 -0.9876 0.3423 1.1520 17874TIP3 OH210195 10.129 5.192 4.729 -0.2360 0.3069 -0.5017 17874TIP3 H110196 10.160 5.221 4.815 -0.1041 0.6211 -0.6534 17874TIP3 H210197 10.034 5.206 4.731 -0.5896 -1.8651 0.4372 17875TIP3 OH210198 0.111 6.859 4.054 -0.8272 0.1627 0.0199 17875TIP3 H110199 0.066 6.888 3.974 -0.6894 -0.6714 -0.3671 17875TIP3 H210200 0.154 6.777 4.029 0.4573 0.6527 0.5249 17876TIP3 OH210201 10.729 1.720 8.800 -0.1621 -0.5273 -0.0245 17876TIP3 H110202 10.694 1.633 8.821 -0.4315 0.1412 2.7752 17876TIP3 H210203 10.652 1.774 8.784 -0.0611 -0.5085 -0.4499 17877TIP3 OH210204 5.043 10.644 10.831 -0.3721 -0.1965 0.0211 17877TIP3 H110205 4.952 10.614 10.841 -0.0422 -1.3421 -0.2507 17877TIP3 H210206 5.090 10.566 10.802 0.5203 0.6249 -0.7965 17878TIP3 OH210207 2.801 1.081 4.551 0.2422 -0.3591 0.4289 17878TIP3 H110208 2.830 1.168 4.579 -0.0907 -0.3232 0.6789 17878TIP3 H210209 2.707 1.091 4.537 0.1641 -0.7319 0.6624 17879TIP3 OH210210 6.969 10.330 11.755 -0.6960 -0.3722 -0.0686 17879TIP3 H110211 6.877 10.309 11.739 -0.2537 -0.5481 -2.8219 17879TIP3 H210212 6.968 10.418 11.791 -1.9865 -0.8768 1.2053 17880TIP3 OH210213 3.430 8.903 8.538 -0.2105 -0.1656 -0.0433 17880TIP3 H110214 3.420 8.840 8.467 -0.9630 -0.4000 0.2703 17880TIP3 H210215 3.353 8.960 8.531 -0.8383 -0.8195 1.2082 17881TIP3 OH210216 4.422 10.871 10.202 0.0777 0.3916 -0.0569 17881TIP3 H110217 4.499 10.876 10.260 -0.7404 1.1981 1.0090 17881TIP3 H210218 4.350 10.906 10.255 -1.1420 -0.8160 -0.8455 17882TIP3 OH210219 0.262 5.470 12.207 0.2086 0.0218 -0.1137 17882TIP3 H110220 0.314 5.433 12.136 -0.0048 1.6660 -1.1686 17882TIP3 H210221 0.223 5.549 12.170 -0.8070 0.3258 1.5041 17883TIP3 OH210222 11.933 8.417 1.875 -0.2604 0.0811 0.2212 17883TIP3 H110223 11.895 8.342 1.829 2.3274 -0.1178 -1.8480 17883TIP3 H210224 11.857 8.467 1.906 -2.0779 -2.3809 0.0245 17884TIP3 OH210225 0.623 3.974 1.085 -0.1557 -0.0408 -0.2923 17884TIP3 H110226 0.603 3.910 1.154 -1.1962 -1.1343 -1.5530 17884TIP3 H210227 0.713 3.955 1.061 1.2466 2.2158 2.6350 17885TIP3 OH210228 0.113 0.385 9.418 -0.7228 -0.0987 0.2157 17885TIP3 H110229 0.160 0.354 9.495 0.1624 -0.7797 -0.5763 17885TIP3 H210230 0.160 0.347 9.344 -1.4461 0.6852 -0.6751 17886TIP3 OH210231 3.194 3.785 9.691 -0.0185 0.4851 0.4218 17886TIP3 H110232 3.194 3.753 9.781 -0.1009 1.9321 0.9488 17886TIP3 H210233 3.229 3.874 9.696 0.6545 0.3508 -1.0729 17887TIP3 OH210234 2.113 7.547 11.302 0.1182 0.3174 0.1552 17887TIP3 H110235 2.084 7.624 11.253 1.4229 0.6675 -0.0929 17887TIP3 H210236 2.169 7.582 11.370 -0.2716 -0.3278 0.8189 17888TIP3 OH210237 9.957 4.033 10.450 0.0719 -0.2094 -0.4862 17888TIP3 H110238 9.891 3.984 10.403 -0.2787 0.2337 -0.4653 17888TIP3 H210239 9.917 4.054 10.534 -0.0259 0.6286 -0.7245 17889TIP3 OH210240 6.286 2.188 3.266 0.1454 0.2108 0.8501 17889TIP3 H110241 6.275 2.094 3.258 2.9391 -0.1094 -0.5103 17889TIP3 H210242 6.207 2.225 3.227 -1.0243 -1.5251 1.4675 17890TIP3 OH210243 8.125 7.953 12.890 0.4286 0.0412 -0.6226 17890TIP3 H110244 8.187 7.881 12.881 1.8300 1.3292 -1.5085 17890TIP3 H210245 8.076 7.953 12.808 -0.0099 -0.2705 -0.3693 17891TIP3 OH210246 6.812 7.807 3.767 0.0568 -0.1705 0.1895 17891TIP3 H110247 6.855 7.891 3.753 -1.2335 0.5744 0.5402 17891TIP3 H210248 6.876 7.756 3.817 0.2016 1.2275 1.5021 17892TIP3 OH210249 9.151 1.412 10.231 -0.4904 0.1671 0.8283 17892TIP3 H110250 9.069 1.366 10.212 -1.3214 1.3793 1.3326 17892TIP3 H210251 9.175 1.454 10.148 0.1001 -0.8610 0.4532 17893TIP3 OH210252 11.732 6.453 10.950 -0.5711 -0.9626 -0.3319 17893TIP3 H110253 11.791 6.399 11.003 -1.9208 -1.5255 0.6434 17893TIP3 H210254 11.651 6.403 10.945 -0.9093 -0.3309 -1.8867 17894TIP3 OH210255 5.167 6.202 8.354 -0.4051 -0.1295 -0.4847 17894TIP3 H110256 5.090 6.182 8.407 -0.9140 -0.9994 -1.5088 17894TIP3 H210257 5.131 6.227 8.268 0.3519 2.0881 -0.2238 17895TIP3 OH210258 5.822 6.204 7.986 0.6750 0.1154 -0.1534 17895TIP3 H110259 5.743 6.258 7.995 -1.0115 -2.3232 0.8716 17895TIP3 H210260 5.868 6.216 8.069 0.7380 0.6019 -0.2577 17896TIP3 OH210261 5.462 3.048 3.066 -1.1566 0.6386 -0.0128 17896TIP3 H110262 5.414 3.131 3.072 -0.7198 0.8654 0.5134 17896TIP3 H210263 5.552 3.075 3.046 -0.8355 0.3510 0.9714 17897TIP3 OH210264 10.468 1.926 9.153 0.6339 0.1216 -0.0835 17897TIP3 H110265 10.386 1.972 9.168 -0.3324 -1.0745 -1.4626 17897TIP3 H210266 10.442 1.836 9.134 2.3416 -0.5413 0.5489 17898TIP3 OH210267 5.698 7.022 11.981 -0.2055 -0.6431 -0.0498 17898TIP3 H110268 5.728 7.035 11.891 0.4249 -0.6258 0.1548 17898TIP3 H210269 5.637 7.094 11.996 1.1125 0.4956 0.1348 17899TIP3 OH210270 6.430 4.285 2.514 -0.1069 0.4006 0.3297 17899TIP3 H110271 6.498 4.220 2.497 -0.5078 -0.0802 0.5462 17899TIP3 H210272 6.355 4.234 2.545 -0.0887 1.0615 1.5130 17900TIP3 OH210273 3.523 11.526 0.030 -0.6493 0.2204 0.1874 17900TIP3 H110274 3.449 11.556 0.083 0.5545 0.7126 1.6543 17900TIP3 H210275 3.559 11.452 0.079 -0.0026 0.1497 -0.3793 17901TIP3 OH210276 6.884 6.368 12.862 0.1904 -0.1378 0.3458 17901TIP3 H110277 6.938 6.289 12.863 -1.0279 -1.0304 2.1947 17901TIP3 H210278 6.803 6.342 12.907 -0.4093 2.0587 0.6553 17902TIP3 OH210279 3.597 2.019 2.888 0.9063 0.3533 -0.4437 17902TIP3 H110280 3.682 2.046 2.853 1.2207 0.1988 0.1783 17902TIP3 H210281 3.547 2.100 2.898 1.5921 0.6524 0.7618 17903TIP3 OH210282 3.808 7.376 12.845 0.0478 -0.1216 0.1389 17903TIP3 H110283 3.833 7.331 12.764 0.3710 -1.0069 0.7235 17903TIP3 H210284 3.825 7.468 12.826 -0.5718 -0.2271 -1.0553 17904TIP3 OH210285 3.384 2.501 0.366 0.2416 0.0198 -0.0241 17904TIP3 H110286 3.342 2.459 0.442 -0.4271 0.8650 0.0910 17904TIP3 H210287 3.455 2.442 0.343 -0.3689 -0.9346 0.4350 17905TIP3 OH210288 0.688 9.679 3.615 0.2327 -0.2224 -0.0891 17905TIP3 H110289 0.628 9.702 3.543 0.1939 1.5653 0.4606 17905TIP3 H210290 0.633 9.677 3.693 0.5407 -0.5944 0.1228 17906TIP3 OH210291 4.476 3.724 1.605 0.1702 -0.7079 -0.1639 17906TIP3 H110292 4.501 3.786 1.536 2.1083 0.2730 1.3387 17906TIP3 H210293 4.394 3.685 1.573 -0.4515 1.6740 -1.7378 17907TIP3 OH210294 5.244 2.063 1.463 0.7704 -0.2027 0.3319 17907TIP3 H110295 5.190 2.075 1.542 1.5651 3.3530 0.4857 17907TIP3 H210296 5.182 2.065 1.391 0.1176 -2.7200 0.7225 17908TIP3 OH210297 6.271 4.014 2.971 0.8669 0.3878 -0.0855 17908TIP3 H110298 6.189 4.057 2.947 0.5695 -0.7431 -1.2142 17908TIP3 H210299 6.281 3.943 2.907 2.3247 0.0061 0.5156 17909TIP3 OH210300 1.955 5.770 12.525 -0.3693 0.1461 0.3548 17909TIP3 H110301 2.035 5.777 12.576 -1.1070 -0.3559 1.6317 17909TIP3 H210302 1.911 5.693 12.560 -0.3878 -0.9059 -1.8271 17910TIP3 OH210303 7.377 3.066 9.828 0.0988 0.0883 -0.1547 17910TIP3 H110304 7.414 3.146 9.866 -1.2390 1.1107 -0.8817 17910TIP3 H210305 7.450 3.025 9.783 0.7219 1.1643 -0.1726 17911TIP3 OH210306 9.372 10.676 12.381 0.3494 -0.2007 0.0325 17911TIP3 H110307 9.374 10.766 12.351 0.9771 -0.3617 -0.4137 17911TIP3 H210308 9.345 10.625 12.305 -1.2597 -0.2776 0.6031 17912TIP3 OH210309 1.096 10.411 0.933 -0.1188 -0.0766 -0.5292 17912TIP3 H110310 1.135 10.426 0.848 0.8301 0.3674 -0.0260 17912TIP3 H210311 1.119 10.320 0.954 -0.4038 -0.2051 -0.7682 17913TIP3 OH210312 10.420 6.162 11.062 0.4297 -0.1985 -0.0791 17913TIP3 H110313 10.406 6.198 10.974 -2.4295 -0.4965 0.1646 17913TIP3 H210314 10.344 6.107 11.078 1.7254 -1.5446 1.9584 17914TIP3 OH210315 4.891 8.475 9.667 -0.2898 -0.4308 0.2979 17914TIP3 H110316 4.827 8.433 9.609 0.2472 0.0083 -0.6287 17914TIP3 H210317 4.838 8.530 9.724 -0.9610 -1.9527 1.2053 17915TIP3 OH210318 4.344 6.564 3.043 0.4297 0.0645 0.1536 17915TIP3 H110319 4.310 6.486 3.087 -1.6591 1.5110 1.2525 17915TIP3 H210320 4.327 6.549 2.950 -0.2803 -0.6270 0.3839 17916TIP3 OH210321 4.193 0.757 2.495 0.9738 -0.1622 -0.0030 17916TIP3 H110322 4.165 0.848 2.501 1.7105 0.0630 0.0978 17916TIP3 H210323 4.142 0.711 2.562 -0.2226 -0.0456 -0.8007 17917TIP3 OH210324 11.361 0.828 9.055 -0.3316 0.5627 0.6334 17917TIP3 H110325 11.456 0.816 9.059 -0.5669 -4.1913 -1.4640 17917TIP3 H210326 11.346 0.878 8.975 0.4147 -0.0636 0.0858 17918TIP3 OH210327 1.084 9.590 3.245 0.0452 0.0021 0.1745 17918TIP3 H110328 1.108 9.498 3.256 -0.8171 -0.0969 1.4701 17918TIP3 H210329 1.034 9.612 3.324 0.5824 1.7041 0.0946 17919TIP3 OH210330 0.647 3.867 0.519 -0.2294 -0.3398 0.4458 17919TIP3 H110331 0.706 3.940 0.504 1.1642 -2.0434 -4.2218 17919TIP3 H210332 0.561 3.907 0.528 0.6378 1.9691 -0.7467 17920TIP3 OH210333 5.787 9.502 10.461 0.0530 0.1838 -0.5932 17920TIP3 H110334 5.851 9.514 10.390 0.7192 -0.6496 -0.1459 17920TIP3 H210335 5.840 9.492 10.540 -0.6402 -0.2200 -0.1675 17921TIP3 OH210336 5.155 4.504 11.380 -0.7302 -0.5928 0.1785 17921TIP3 H110337 5.176 4.581 11.326 -1.4429 -1.5216 -1.5021 17921TIP3 H210338 5.131 4.541 11.465 0.9929 0.8979 0.0840 17922TIP3 OH210339 7.819 2.444 0.025 0.1026 0.5404 0.5178 17922TIP3 H110340 7.835 2.495 -0.054 2.2610 -1.6814 -0.6156 17922TIP3 H210341 7.878 2.481 0.090 0.9356 0.1673 -0.0060 17923TIP3 OH210342 8.602 8.242 12.418 0.1025 -0.7936 -0.1606 17923TIP3 H110343 8.639 8.328 12.441 1.2760 -1.7427 1.7296 17923TIP3 H210344 8.539 8.223 12.488 -1.0931 -0.9543 -1.2444 17924TIP3 OH210345 7.481 11.768 12.815 -0.5893 0.1207 0.4716 17924TIP3 H110346 7.535 11.693 12.791 0.6740 1.2806 -0.4699 17924TIP3 H210347 7.474 11.763 12.910 0.7654 -0.3578 0.5641 17925TIP3 OH210348 3.104 7.876 12.285 -0.3222 -0.3377 -0.6667 17925TIP3 H110349 3.101 7.849 12.377 -1.1786 -0.2219 -0.6477 17925TIP3 H210350 3.034 7.941 12.277 -0.2624 -0.3562 -1.4012 17926TIP3 OH210351 2.196 7.330 3.522 0.3189 0.1648 0.2249 17926TIP3 H110352 2.256 7.385 3.471 0.0392 -1.4593 -1.9897 17926TIP3 H210353 2.253 7.270 3.570 0.5199 0.4060 0.2921 17927TIP3 OH210354 5.173 0.972 3.636 0.8334 0.4124 -0.4934 17927TIP3 H110355 5.240 1.037 3.655 1.4331 -0.1808 -0.5398 17927TIP3 H210356 5.114 0.975 3.712 2.3276 -0.8289 0.7707 17928TIP3 OH210357 2.094 7.591 2.001 0.6481 0.3548 -0.2316 17928TIP3 H110358 2.086 7.584 1.906 -0.0388 -0.2717 -0.1409 17928TIP3 H210359 2.027 7.655 2.026 1.7526 1.5702 -0.2911 17929TIP3 OH210360 6.094 4.474 9.225 -0.9561 -0.0396 0.1354 17929TIP3 H110361 6.064 4.561 9.199 1.9252 1.0944 0.2415 17929TIP3 H210362 6.024 4.440 9.281 -2.5023 1.8548 -0.5456 17930TIP3 OH210363 6.523 1.532 3.317 0.2678 -0.7600 -0.4789 17930TIP3 H110364 6.444 1.565 3.275 1.1444 1.9255 -0.2146 17930TIP3 H210365 6.587 1.526 3.247 -0.1060 -2.8842 -0.6837 17931TIP3 OH210366 0.310 0.507 4.478 0.5310 0.2246 -0.1124 17931TIP3 H110367 0.381 0.473 4.533 1.2952 -0.2462 -1.3476 17931TIP3 H210368 0.231 0.464 4.510 1.1643 -1.0513 -0.2329 17932TIP3 OH210369 0.679 0.079 10.768 -0.1965 0.4150 -0.3311 17932TIP3 H110370 0.763 0.100 10.727 -0.1839 -1.0803 -1.1331 17932TIP3 H210371 0.618 0.146 10.735 0.6497 1.5117 0.2596 17933TIP3 OH210372 11.835 1.385 10.509 0.3813 0.1183 0.1778 17933TIP3 H110373 11.844 1.477 10.535 0.7766 -0.2365 1.3717 17933TIP3 H210374 11.867 1.336 10.584 1.9986 -0.9904 -1.1639 17934TIP3 OH210375 0.923 9.231 2.974 0.3225 0.2834 -0.5728 17934TIP3 H110376 0.891 9.188 3.054 1.8789 1.3232 0.6757 17934TIP3 H210377 1.003 9.184 2.952 1.5365 1.8330 0.2709 17935TIP3 OH210378 0.631 8.418 12.222 -0.0866 0.4829 -0.3066 17935TIP3 H110379 0.702 8.387 12.279 -1.7532 0.8876 2.1510 17935TIP3 H210380 0.595 8.338 12.183 -0.1587 -0.0617 0.8152 17936TIP3 OH210381 7.906 7.801 2.634 0.2915 -0.1274 0.8500 17936TIP3 H110382 7.865 7.841 2.710 -1.4381 -0.2425 0.0277 17936TIP3 H210383 7.981 7.753 2.669 -0.1971 0.1986 2.4047 17937TIP3 OH210384 2.949 7.394 0.326 0.1201 0.4811 -0.3328 17937TIP3 H110385 2.938 7.322 0.389 -0.1674 1.2355 0.5094 17937TIP3 H210386 2.864 7.439 0.326 0.8294 1.9117 0.5541 17938TIP3 OH210387 9.832 3.285 3.008 0.2472 -0.5728 0.3656 17938TIP3 H110388 9.913 3.315 3.048 1.0182 0.8939 -2.1076 17938TIP3 H210389 9.773 3.360 3.014 -0.3951 -1.0899 0.6951 17939TIP3 OH210390 0.305 2.799 12.259 -0.0419 0.1725 -0.2603 17939TIP3 H110391 0.352 2.874 12.223 -2.0396 1.2508 -0.7644 17939TIP3 H210392 0.280 2.746 12.183 1.0822 -0.8748 0.0673 17940TIP3 OH210393 11.319 4.559 2.857 -0.4330 -0.1821 0.3721 17940TIP3 H110394 11.412 4.539 2.867 -0.5350 -0.1760 1.3992 17940TIP3 H210395 11.279 4.476 2.831 0.0592 0.1371 -1.5240 17941TIP3 OH210396 2.537 6.281 9.878 0.5037 0.2246 0.3301 17941TIP3 H110397 2.594 6.333 9.821 -1.4800 0.4938 -1.5366 17941TIP3 H210398 2.488 6.346 9.928 -1.4656 0.2305 -1.4882 17942TIP3 OH210399 0.192 11.188 10.263 -0.2178 -0.4766 0.1651 17942TIP3 H110400 0.101 11.179 10.235 -0.8780 0.4176 1.8315 17942TIP3 H210401 0.244 11.151 10.191 -1.8743 -0.8054 -0.9142 17943TIP3 OH210402 3.758 5.718 4.750 0.4143 -0.7994 -0.4278 17943TIP3 H110403 3.851 5.700 4.767 0.1124 0.7636 4.1365 17943TIP3 H210404 3.711 5.668 4.816 -1.7758 0.9395 -0.5652 17944TIP3 OH210405 4.054 1.786 3.381 -0.0886 0.1991 -0.2305 17944TIP3 H110406 4.068 1.874 3.346 -2.1781 1.0416 0.8297 17944TIP3 H210407 3.986 1.749 3.325 -0.6921 0.0824 0.5591 17945TIP3 OH210408 6.673 5.636 9.672 -0.0045 0.1447 0.4547 17945TIP3 H110409 6.714 5.707 9.624 -2.1922 0.3609 -1.2746 17945TIP3 H210410 6.710 5.556 9.635 -0.2007 0.3528 -0.2058 17946TIP3 OH210411 4.077 8.826 12.166 0.2765 -0.2371 -0.3068 17946TIP3 H110412 4.155 8.793 12.121 1.9270 2.1483 0.5670 17946TIP3 H210413 4.011 8.835 12.097 1.5919 -0.0026 -1.5781 17947TIP3 OH210414 7.357 9.616 8.238 -0.0992 -0.6011 -0.1954 17947TIP3 H110415 7.334 9.709 8.232 0.9510 -0.3938 -1.6391 17947TIP3 H210416 7.442 9.615 8.282 -0.4845 -0.9463 0.5451 17948TIP3 OH210417 3.107 3.947 0.214 0.5585 -0.1399 -0.1813 17948TIP3 H110418 3.077 4.035 0.189 -1.1343 -0.4801 0.5263 17948TIP3 H210419 3.140 3.909 0.132 2.0658 1.3981 -0.3564 17949TIP3 OH210420 2.083 11.289 10.077 -0.2828 0.5922 -0.1443 17949TIP3 H110421 2.027 11.334 10.141 -0.1735 -0.0970 0.4530 17949TIP3 H210422 2.036 11.209 10.056 0.5476 -0.0875 0.5056 17950TIP3 OH210423 10.945 10.882 1.221 -0.7230 0.0704 0.5239 17950TIP3 H110424 10.915 10.817 1.156 -1.9561 0.8039 0.3209 17950TIP3 H210425 10.984 10.952 1.169 -1.6595 0.6330 0.5542 17951TIP3 OH210426 8.079 11.056 4.161 0.0759 0.1458 -0.1465 17951TIP3 H110427 8.155 11.099 4.122 0.5300 -1.1800 -0.7803 17951TIP3 H210428 8.083 11.078 4.254 1.1383 0.2312 -0.2046 17952TIP3 OH210429 2.360 9.872 11.968 -0.5154 -0.2548 0.6200 17952TIP3 H110430 2.367 9.799 12.030 3.2151 -2.6166 -2.0908 17952TIP3 H210431 2.276 9.859 11.925 -2.4905 0.5552 3.9617 17953TIP3 OH210432 4.966 6.540 9.029 0.0584 -0.4059 -0.3159 17953TIP3 H110433 4.886 6.487 9.020 -1.1648 0.7441 2.3420 17953TIP3 H210434 4.934 6.630 9.034 1.7565 0.2861 -1.1931 17954TIP3 OH210435 11.545 9.437 10.851 0.3698 0.7681 0.5348 17954TIP3 H110436 11.537 9.464 10.942 -0.8128 0.3060 0.5775 17954TIP3 H210437 11.594 9.355 10.854 -0.7284 0.1183 0.8658 17955TIP3 OH210438 1.022 6.596 12.919 0.4266 0.2909 0.0610 17955TIP3 H110439 1.070 6.515 12.936 0.0264 -0.0748 -0.4829 17955TIP3 H210440 1.011 6.597 12.824 -0.6198 0.3654 0.1646 17956TIP3 OH210441 8.202 3.875 3.583 -0.1315 -0.0299 0.5212 17956TIP3 H110442 8.245 3.791 3.567 1.0118 0.6404 -0.0144 17956TIP3 H210443 8.252 3.914 3.655 1.0543 1.3479 -0.9908 17957TIP3 OH210444 4.462 10.175 10.070 -0.1751 -0.3331 0.0957 17957TIP3 H110445 4.447 10.167 10.164 2.3302 -1.2857 0.4673 17957TIP3 H210446 4.556 10.168 10.059 -0.2990 0.6919 -2.4316 17958TIP3 OH210447 2.078 0.194 12.010 0.4112 0.2939 0.7968 17958TIP3 H110448 2.171 0.202 11.991 0.3269 -2.5947 -1.5171 17958TIP3 H210449 2.039 0.274 11.976 1.7690 0.4042 -0.5669 17959TIP3 OH210450 7.476 9.565 0.968 -0.3528 -0.0476 -0.4690 17959TIP3 H110451 7.433 9.489 1.007 1.0320 -0.6046 0.0567 17959TIP3 H210452 7.487 9.543 0.876 -3.1181 1.0313 -1.1412 17960TIP3 OH210453 11.050 7.077 12.079 0.3653 0.0819 -0.4949 17960TIP3 H110454 11.092 7.049 11.998 1.5806 0.7325 -0.1278 17960TIP3 H210455 11.123 7.105 12.135 -0.6170 2.1769 -0.1745 17961TIP3 OH210456 0.535 4.838 2.337 -0.0672 0.6943 -0.9637 17961TIP3 H110457 0.612 4.808 2.386 -1.1738 -1.9461 -0.6741 17961TIP3 H210458 0.525 4.773 2.267 -2.2708 0.6972 -0.7048 17962TIP3 OH210459 1.901 0.756 3.837 -0.1161 0.4837 0.1840 17962TIP3 H110460 1.968 0.791 3.779 -0.7002 -0.0046 -0.8131 17962TIP3 H210461 1.830 0.821 3.833 -0.0717 0.5602 0.5459 17963TIP3 OH210462 6.896 1.544 0.403 0.0471 0.4440 -0.2470 17963TIP3 H110463 6.990 1.543 0.383 -0.1920 0.5019 -1.4887 17963TIP3 H210464 6.869 1.453 0.394 -0.0939 0.4945 -0.3367 17964TIP3 OH210465 11.752 10.774 2.411 -0.3697 -0.9543 -0.1121 17964TIP3 H110466 11.681 10.720 2.377 -2.0524 -0.2669 2.0714 17964TIP3 H210467 11.803 10.715 2.467 -0.2144 -1.0635 -0.3702 17965TIP3 OH210468 7.658 6.023 10.226 -0.3988 -0.1129 0.2382 17965TIP3 H110469 7.748 5.998 10.203 -0.4025 -0.6372 0.7695 17965TIP3 H210470 7.615 6.038 10.142 0.1913 0.1641 -0.0212 17966TIP3 OH210471 6.068 3.295 2.040 -0.1143 -0.3748 -0.1536 17966TIP3 H110472 5.992 3.309 2.096 -1.2900 1.0976 -1.9932 17966TIP3 H210473 6.107 3.382 2.029 0.3638 -0.6957 -1.2185 17967TIP3 OH210474 3.535 11.506 12.247 -0.1252 0.2043 -0.0588 17967TIP3 H110475 3.540 11.586 12.195 0.0040 0.4072 0.2701 17967TIP3 H210476 3.463 11.456 12.207 0.5963 -0.0759 -1.0554 17968TIP3 OH210477 5.608 7.130 9.183 -0.8722 -0.1364 -0.0119 17968TIP3 H110478 5.695 7.105 9.214 -0.8834 -0.8750 -0.5455 17968TIP3 H210479 5.601 7.090 9.097 -0.9031 1.7391 -0.9345 17969TIP3 OH210480 11.138 5.788 0.450 0.2400 0.8289 0.2688 17969TIP3 H110481 11.182 5.759 0.371 0.8033 -0.8256 1.1407 17969TIP3 H210482 11.111 5.878 0.431 -0.3828 0.2181 -2.0797 17970TIP3 OH210483 0.288 7.461 8.146 0.3111 -0.5139 -0.3036 17970TIP3 H110484 0.278 7.556 8.142 0.6922 -0.3037 2.1836 17970TIP3 H210485 0.382 7.448 8.161 -0.0387 -1.1459 1.4978 17971TIP3 OH210486 3.648 8.574 3.573 0.2570 0.4229 0.2001 17971TIP3 H110487 3.660 8.483 3.545 0.0103 0.4774 -0.0847 17971TIP3 H210488 3.726 8.593 3.625 1.3191 0.6823 -1.4002 17972TIP3 OH210489 0.348 2.296 3.514 0.2063 -0.6443 0.1550 17972TIP3 H110490 0.283 2.289 3.583 -1.3008 0.1065 -1.1208 17972TIP3 H210491 0.402 2.370 3.539 -1.6872 1.0361 -0.4804 17973TIP3 OH210492 5.488 6.260 10.469 -0.2180 -0.1350 -0.0155 17973TIP3 H110493 5.472 6.223 10.383 0.4317 -0.2909 -0.0746 17973TIP3 H210494 5.401 6.269 10.508 -0.5302 0.0894 -0.7436 17974TIP3 OH210495 9.391 9.293 0.249 -0.2120 0.0597 -0.1034 17974TIP3 H110496 9.327 9.222 0.249 0.2063 -0.3302 0.7926 17974TIP3 H210497 9.371 9.344 0.327 0.9695 -0.4458 0.5512 17975TIP3 OH210498 11.854 11.851 12.257 -0.1892 -0.6612 0.5869 17975TIP3 H110499 11.845 11.939 12.220 -1.2661 -0.7055 0.7330 17975TIP3 H210500 11.839 11.863 12.351 -1.6433 -1.1795 0.4466 17976TIP3 OH210501 9.837 11.820 2.682 -0.3156 0.3453 -0.1340 17976TIP3 H110502 9.901 11.881 2.718 -2.2619 1.9326 0.7634 17976TIP3 H210503 9.753 11.846 2.720 -1.7453 -0.8276 -2.2394 17977TIP3 OH210504 1.071 9.242 2.197 -0.3162 -0.8206 -0.5880 17977TIP3 H110505 0.984 9.218 2.230 -0.5111 -2.5209 -2.1837 17977TIP3 H210506 1.108 9.160 2.165 1.5460 0.0320 -0.7268 17978TIP3 OH210507 1.650 4.715 1.213 0.3789 0.5827 0.3400 17978TIP3 H110508 1.563 4.676 1.204 0.6332 -0.4271 1.7906 17978TIP3 H210509 1.710 4.651 1.175 0.4601 1.6733 -1.4800 17979TIP3 OH210510 3.869 6.711 3.518 0.1396 -0.0507 -0.2545 17979TIP3 H110511 3.910 6.792 3.488 1.4661 -0.6469 -0.1154 17979TIP3 H210512 3.777 6.733 3.528 0.6647 1.8060 1.0113 17980TIP3 OH210513 8.960 4.739 12.679 -0.0996 -0.3589 -0.8113 17980TIP3 H110514 8.984 4.726 12.588 -0.0780 -1.9426 -0.6059 17980TIP3 H210515 8.864 4.732 12.680 -0.1519 0.2463 -0.7813 17981TIP3 OH210516 2.872 0.292 12.652 0.4645 -0.1069 -0.1137 17981TIP3 H110517 2.911 0.211 12.684 0.1677 -0.4289 -0.5502 17981TIP3 H210518 2.944 0.340 12.612 0.8375 0.2929 0.9942 17982TIP3 OH210519 10.612 10.136 12.731 0.4176 0.4257 -0.3884 17982TIP3 H110520 10.593 10.123 12.824 -0.0544 0.4743 -0.4744 17982TIP3 H210521 10.555 10.073 12.686 -1.6684 2.4814 -0.7961 17983TIP3 OH210522 2.822 0.277 2.362 0.0125 0.0646 -0.2542 17983TIP3 H110523 2.728 0.280 2.346 -0.0786 1.9747 0.3986 17983TIP3 H210524 2.837 0.343 2.429 1.8632 -0.0269 -0.5342 17984TIP3 OH210525 2.534 8.755 2.059 0.5029 -0.5323 0.0734 17984TIP3 H110526 2.525 8.795 1.972 1.2897 -0.0139 0.2212 17984TIP3 H210527 2.514 8.662 2.045 1.2162 -0.5690 -0.7866 17985TIP3 OH210528 11.226 9.888 4.183 0.0750 -0.5281 -0.2811 17985TIP3 H110529 11.177 9.876 4.264 0.2102 1.6603 0.1942 17985TIP3 H210530 11.226 9.983 4.169 2.7427 -0.5561 -1.1410 17986TIP3 OH210531 8.287 1.851 8.535 -0.2741 0.6814 0.4480 17986TIP3 H110532 8.343 1.862 8.457 -2.6032 -0.3260 -1.4707 17986TIP3 H210533 8.323 1.774 8.579 0.5091 0.6936 -0.1343 17987TIP3 OH210534 6.445 1.321 0.542 -0.3712 0.0924 -0.1414 17987TIP3 H110535 6.454 1.414 0.564 -1.8350 -0.1417 1.8373 17987TIP3 H210536 6.520 1.279 0.585 -1.0820 0.1100 1.1779 17988TIP3 OH210537 1.247 0.672 10.478 -0.0082 0.5421 0.4584 17988TIP3 H110538 1.333 0.687 10.517 0.7657 -1.1890 -0.4607 17988TIP3 H210539 1.186 0.715 10.538 1.5347 2.5022 0.7090 17989TIP3 OH210540 1.147 11.735 11.633 -0.0340 -0.2077 -0.0403 17989TIP3 H110541 1.187 11.678 11.568 0.0346 -0.4360 0.2003 17989TIP3 H210542 1.054 11.713 11.630 0.2306 -1.7568 1.4272 17990TIP3 OH210543 1.355 2.776 11.254 -0.0253 0.2499 0.1308 17990TIP3 H110544 1.381 2.685 11.246 1.8110 0.7672 -0.3179 17990TIP3 H210545 1.349 2.792 11.348 -1.8753 -0.6779 0.2269 17991TIP3 OH210546 1.029 0.707 2.917 -0.2198 -0.9008 0.2655 17991TIP3 H110547 1.091 0.637 2.899 0.4030 -0.4474 0.5965 17991TIP3 H210548 1.066 0.752 2.993 -0.5451 -0.1484 -0.0145 17992TIP3 OH210549 1.882 9.776 0.896 0.4165 0.0024 -0.3626 17992TIP3 H110550 1.955 9.722 0.926 -0.0043 -1.2316 -1.4790 17992TIP3 H210551 1.814 9.714 0.871 -0.2935 1.0737 -1.1982 17993TIP3 OH210552 6.993 7.949 11.880 0.3221 0.4895 0.0028 17993TIP3 H110553 7.010 7.996 11.799 -2.9737 -1.1474 -1.8501 17993TIP3 H210554 7.047 7.870 11.874 0.6990 0.7642 -0.2228 17994TIP3 OH210555 0.981 7.821 4.508 -0.7480 0.3919 0.5348 17994TIP3 H110556 0.942 7.852 4.427 -1.9785 0.1741 1.0289 17994TIP3 H210557 1.030 7.896 4.542 0.7157 0.1683 -0.9340 17995TIP3 OH210558 8.435 2.273 10.855 -0.2084 0.7417 -0.0123 17995TIP3 H110559 8.517 2.291 10.810 -0.9623 0.7236 -1.4571 17995TIP3 H210560 8.405 2.358 10.887 1.2497 0.4978 2.1494 17996TIP3 OH210561 3.221 6.621 12.282 -0.2175 -0.0049 0.0695 17996TIP3 H110562 3.207 6.536 12.325 0.7384 -0.5276 -0.6013 17996TIP3 H210563 3.133 6.657 12.272 -0.7618 -1.4023 -0.5606 17997TIP3 OH210564 5.157 5.858 10.124 -0.4207 0.3415 -0.5280 17997TIP3 H110565 5.216 5.783 10.139 1.6900 1.6554 -1.6959 17997TIP3 H210566 5.086 5.822 10.071 1.5701 -0.5418 -2.7810 17998TIP3 OH210567 5.482 6.842 12.815 -0.5863 0.3580 -0.1677 17998TIP3 H110568 5.515 6.915 12.868 -1.4323 0.9509 -0.4434 17998TIP3 H210569 5.561 6.793 12.791 -0.0692 0.8128 0.5647 17999TIP3 OH210570 6.403 8.505 9.737 -0.1215 -0.0835 -0.0620 17999TIP3 H110571 6.352 8.550 9.804 -0.5192 2.8521 -2.1436 17999TIP3 H210572 6.487 8.551 9.737 -0.0009 -0.2868 -1.2813 18000TIP3 OH210573 4.888 4.676 0.589 -0.1729 0.1337 0.4568 18000TIP3 H110574 4.958 4.689 0.653 1.2680 0.6587 -1.1277 18000TIP3 H210575 4.885 4.759 0.541 -0.7204 -0.4722 -0.5892 18001TIP3 OH210576 7.116 1.716 10.797 0.1179 -0.2594 0.2217 18001TIP3 H110577 7.141 1.645 10.856 -0.4144 0.2297 1.0631 18001TIP3 H210578 7.077 1.672 10.721 1.5100 -0.9253 -0.1290 18002TIP3 OH210579 8.099 8.748 0.059 0.3657 -0.0583 -0.0007 18002TIP3 H110580 8.174 8.690 0.061 0.2196 -0.2280 0.7972 18002TIP3 H210581 8.115 8.806 -0.016 1.4575 0.1340 0.3626 18003TIP3 OH210582 10.727 9.864 3.566 -0.1489 0.4722 -0.5679 18003TIP3 H110583 10.712 9.889 3.657 0.4014 -1.9845 0.2860 18003TIP3 H210584 10.820 9.882 3.551 0.4878 -1.7216 0.3542 18004TIP3 OH210585 5.038 4.803 4.797 -0.0453 -0.0945 -0.1469 18004TIP3 H110586 4.997 4.742 4.735 -0.4539 0.4220 -0.3894 18004TIP3 H210587 4.972 4.870 4.812 -0.0652 -0.3702 1.0951 18005TIP3 OH210588 2.119 4.805 3.422 0.0628 -0.3614 -0.4932 18005TIP3 H110589 2.090 4.752 3.347 1.8996 -3.0846 0.5371 18005TIP3 H210590 2.168 4.877 3.383 -0.6396 -0.6267 -1.9421 18006TIP3 OH210591 0.987 7.468 11.084 0.1633 0.2530 0.3376 18006TIP3 H110592 1.002 7.411 11.160 0.4565 -0.8326 -0.4991 18006TIP3 H210593 1.020 7.417 11.010 -1.1008 0.8240 -0.6608 18007TIP3 OH210594 0.139 10.346 1.343 0.5562 -0.1914 -0.5405 18007TIP3 H110595 0.212 10.320 1.399 0.7883 0.6102 -0.4670 18007TIP3 H210596 0.062 10.337 1.399 0.9183 1.9198 0.3889 18008TIP3 OH210597 9.304 2.855 0.477 0.0222 -0.0380 0.1548 18008TIP3 H110598 9.263 2.941 0.491 0.3944 0.1643 0.0202 18008TIP3 H210599 9.380 2.874 0.423 -0.6241 -0.6224 -0.9918 18009TIP3 OH210600 5.868 6.325 1.671 -0.8551 -0.0299 0.0169 18009TIP3 H110601 5.808 6.251 1.661 -2.5631 0.8966 2.3928 18009TIP3 H210602 5.813 6.402 1.660 0.2932 0.8759 0.4357 18010TIP3 OH210603 9.499 8.036 3.014 -0.0103 0.5500 -0.0114 18010TIP3 H110604 9.417 8.066 3.051 0.1761 2.6080 -1.0955 18010TIP3 H210605 9.476 7.958 2.964 -1.0311 0.2937 0.8380 18011TIP3 OH210606 10.647 4.716 8.861 -0.1811 -0.3052 -0.0072 18011TIP3 H110607 10.695 4.688 8.784 0.2303 -0.6914 0.3902 18011TIP3 H210608 10.696 4.792 8.894 0.2134 -0.7571 0.4529 18012TIP3 OH210609 1.267 2.746 12.036 -0.2975 0.4156 0.5223 18012TIP3 H110610 1.281 2.829 12.081 0.6564 0.1297 0.7619 18012TIP3 H210611 1.345 2.735 11.981 0.2928 -1.0321 1.5981 18013TIP3 OH210612 2.748 1.137 8.392 -0.4017 0.1283 -0.1876 18013TIP3 H110613 2.689 1.066 8.419 1.0131 -1.4952 -1.1705 18013TIP3 H210614 2.756 1.192 8.470 0.5213 -2.2694 1.5484 18014TIP3 OH210615 6.446 8.134 2.836 0.2669 0.3045 0.0050 18014TIP3 H110616 6.417 8.217 2.872 1.5573 0.5624 0.5057 18014TIP3 H210617 6.395 8.123 2.756 0.5224 1.8896 -0.4000 18015TIP3 OH210618 8.517 4.002 11.101 -0.7031 0.5864 -0.4914 18015TIP3 H110619 8.424 3.981 11.095 -0.1494 -2.4668 -0.1317 18015TIP3 H210620 8.520 4.090 11.139 -3.4209 0.0978 1.0826 18016TIP3 OH210621 9.513 1.443 10.247 0.3698 -0.2683 -0.0994 18016TIP3 H110622 9.426 1.412 10.272 -0.2985 -0.3793 -2.3615 18016TIP3 H210623 9.572 1.396 10.306 -1.0379 -0.7006 1.0386 18017TIP3 OH210624 10.132 4.122 1.401 0.1977 0.0326 0.4039 18017TIP3 H110625 10.107 4.041 1.356 0.7228 0.7335 -1.1790 18017TIP3 H210626 10.050 4.169 1.414 0.1770 0.3860 -0.9493 18018TIP3 OH210627 1.830 1.397 0.031 0.1325 -0.6537 0.0620 18018TIP3 H110628 1.875 1.482 0.032 -0.7586 -0.1312 -1.1846 18018TIP3 H210629 1.776 1.398 0.110 1.0769 -0.6135 0.7279 18019TIP3 OH210630 4.928 10.133 0.663 0.0163 -0.4139 0.1309 18019TIP3 H110631 4.934 10.141 0.568 -0.7583 -0.9425 0.0287 18019TIP3 H210632 5.008 10.087 0.689 0.0984 -0.5083 -0.2911 18020TIP3 OH210633 5.937 9.221 11.943 -0.3906 0.0431 -0.0504 18020TIP3 H110634 5.967 9.138 11.907 0.0891 0.6717 -1.1696 18020TIP3 H210635 5.896 9.266 11.869 -0.1735 1.0224 0.3995 18021TIP3 OH210636 3.458 11.114 2.491 0.4429 -0.5512 0.0053 18021TIP3 H110637 3.487 11.202 2.515 0.8422 -1.3697 2.8184 18021TIP3 H210638 3.538 11.070 2.462 0.4621 -0.3489 -0.2507 18022TIP3 OH210639 10.462 8.301 10.015 0.3611 0.1813 -0.0968 18022TIP3 H110640 10.395 8.369 10.027 -1.5392 -1.6187 0.2091 18022TIP3 H210641 10.480 8.269 10.104 -1.0162 -1.6416 -0.3925 18023TIP3 OH210642 0.275 9.138 0.497 -0.1310 -0.3730 -0.8056 18023TIP3 H110643 0.190 9.148 0.454 -0.4682 0.9714 0.1377 18023TIP3 H210644 0.338 9.140 0.425 -0.6551 2.2239 -1.2955 18024TIP3 OH210645 6.590 2.696 10.703 0.7763 0.2983 -0.3582 18024TIP3 H110646 6.534 2.624 10.677 -0.2364 0.8786 0.1571 18024TIP3 H210647 6.655 2.657 10.761 0.1807 -0.1799 -0.0101 18025TIP3 OH210648 10.039 2.670 10.833 -0.2587 0.3758 -0.5061 18025TIP3 H110649 10.074 2.665 10.744 -1.9210 1.0635 -1.2231 18025TIP3 H210650 9.967 2.607 10.835 1.0243 -1.1596 1.0157 18026TIP3 OH210651 9.054 11.523 0.572 -0.1604 -0.6301 -0.0209 18026TIP3 H110652 9.086 11.590 0.512 1.5098 -0.7578 0.6634 18026TIP3 H210653 9.000 11.572 0.634 1.2718 0.2004 0.6471 18027TIP3 OH210654 5.191 11.666 10.285 -0.1404 0.8401 0.8763 18027TIP3 H110655 5.121 11.701 10.229 -0.8735 0.2818 1.4255 18027TIP3 H210656 5.165 11.575 10.302 -0.3743 1.2370 2.8107 18028TIP3 OH210657 9.630 2.918 9.229 -0.5724 0.1687 0.2793 18028TIP3 H110658 9.549 2.895 9.273 -0.5093 0.4716 0.5605 18028TIP3 H210659 9.634 3.013 9.234 -0.2945 0.1687 0.0976 18029TIP3 OH210660 6.709 1.636 8.228 0.2421 -0.3669 -0.1311 18029TIP3 H110661 6.627 1.619 8.182 1.9870 -1.8653 -2.9958 18029TIP3 H210662 6.697 1.597 8.314 -2.2581 0.0772 -0.2193 18030TIP3 OH210663 8.675 10.511 9.149 -0.3194 -0.5384 0.3700 18030TIP3 H110664 8.666 10.499 9.055 -0.3044 -0.4356 0.3546 18030TIP3 H210665 8.764 10.483 9.168 -0.1502 -0.0791 0.2721 18031TIP3 OH210666 1.187 10.726 3.711 -0.0671 -0.1986 -0.2276 18031TIP3 H110667 1.218 10.781 3.784 2.5933 -0.1294 -1.2908 18031TIP3 H210668 1.092 10.724 3.721 0.0605 1.4223 2.0880 18032TIP3 OH210669 2.691 5.275 1.829 0.4695 0.0527 -0.0149 18032TIP3 H110670 2.633 5.292 1.755 2.6464 -1.3437 -2.2142 18032TIP3 H210671 2.770 5.326 1.811 1.9397 -2.0403 0.0673 18033TIP3 OH210672 8.631 2.569 3.740 -0.4968 0.4006 0.7537 18033TIP3 H110673 8.591 2.482 3.740 0.5727 -0.2135 -2.0696 18033TIP3 H210674 8.581 2.619 3.804 -4.2574 -0.9635 -0.8249 18034TIP3 OH210675 2.833 5.830 1.840 -0.6763 0.6647 -0.0481 18034TIP3 H110676 2.876 5.775 1.906 -0.5180 1.2045 0.3049 18034TIP3 H210677 2.905 5.871 1.793 -0.7882 2.1039 0.9909 18035TIP3 OH210678 6.175 11.493 11.329 0.3956 0.5396 -0.3086 18035TIP3 H110679 6.190 11.539 11.246 0.8528 -1.6609 -1.5402 18035TIP3 H210680 6.237 11.420 11.328 -1.9666 -1.6360 0.2597 18036TIP3 OH210681 5.773 4.525 11.877 -0.3376 0.2168 0.2809 18036TIP3 H110682 5.796 4.483 11.960 -0.0055 2.0559 1.1522 18036TIP3 H210683 5.856 4.541 11.834 -0.5550 -2.0820 -1.1777 18037TIP3 OH210684 5.997 8.365 1.129 0.4946 0.0798 0.0088 18037TIP3 H110685 6.048 8.419 1.189 0.6294 0.3246 -0.3232 18037TIP3 H210686 5.979 8.422 1.054 -0.1510 -0.0486 0.0667 18038TIP3 OH210687 11.306 7.968 8.069 -0.2441 0.6110 0.8752 18038TIP3 H110688 11.213 7.956 8.090 -0.7433 -0.0992 -1.4749 18038TIP3 H210689 11.307 8.024 7.992 1.2533 0.2056 0.5575 18039TIP3 OH210690 3.012 1.124 11.671 0.5212 -0.1577 -0.0647 18039TIP3 H110691 3.022 1.219 11.674 2.1887 -0.2787 -0.7680 18039TIP3 H210692 3.048 1.092 11.754 3.0596 -0.3482 -1.1490 18040TIP3 OH210693 11.858 5.466 12.635 0.1525 -0.0512 0.3334 18040TIP3 H110694 11.869 5.519 12.556 -0.4095 -0.3546 0.0442 18040TIP3 H210695 11.928 5.495 12.693 -1.3725 2.5270 1.0228 18041TIP3 OH210696 10.266 8.081 8.579 -0.6763 0.3987 0.6993 18041TIP3 H110697 10.347 8.131 8.590 -0.7347 0.8023 -0.5738 18041TIP3 H210698 10.198 8.147 8.566 -0.8921 0.0201 -0.1378 18042TIP3 OH210699 9.878 3.553 0.559 0.5462 -1.0450 -0.3487 18042TIP3 H110700 9.902 3.638 0.521 -1.2463 0.4519 1.6527 18042TIP3 H210701 9.962 3.506 0.565 1.5442 0.3986 -1.7950 18043TIP3 OH210702 1.278 6.772 1.826 0.2362 -0.2079 0.0649 18043TIP3 H110703 1.358 6.764 1.878 -1.1445 -1.8513 2.0865 18043TIP3 H210704 1.239 6.855 1.855 0.9816 0.3925 -0.6267 18044TIP3 OH210705 4.944 3.930 8.501 0.2265 -0.1622 0.1577 18044TIP3 H110706 4.879 3.942 8.571 0.5022 -0.4977 0.4752 18044TIP3 H210707 4.965 3.836 8.504 1.2189 0.0650 0.4942 18045TIP3 OH210708 4.830 9.460 3.574 -0.6903 0.1188 0.9911 18045TIP3 H110709 4.740 9.436 3.552 -0.3200 -1.4761 1.0730 18045TIP3 H210710 4.881 9.383 3.551 0.3339 0.0499 3.1967 18046TIP3 OH210711 4.717 4.196 1.022 0.0866 0.1758 0.4205 18046TIP3 H110712 4.645 4.256 1.004 -0.1307 0.3481 1.7690 18046TIP3 H210713 4.676 4.111 1.032 0.3578 -0.1742 -1.1408 18047TIP3 OH210714 8.509 8.857 8.219 0.1203 0.2184 0.2555 18047TIP3 H110715 8.513 8.784 8.156 0.5028 0.2610 0.2279 18047TIP3 H210716 8.573 8.834 8.287 -0.1770 0.2497 0.5455 18048TIP3 OH210717 10.139 5.936 12.660 0.1620 -0.0601 -0.5489 18048TIP3 H110718 10.163 5.872 12.593 -0.5782 -1.4395 0.4470 18048TIP3 H210719 10.092 5.885 12.726 -0.6477 1.5584 0.1907 18049TIP3 OH210720 10.328 3.156 11.737 0.0082 -0.2711 0.5215 18049TIP3 H110721 10.380 3.114 11.668 0.8427 0.1660 0.8646 18049TIP3 H210722 10.352 3.249 11.731 0.6866 -0.3385 1.8905 18050TIP3 OH210723 2.371 6.017 1.611 -0.0055 0.3613 0.2227 18050TIP3 H110724 2.423 5.973 1.679 -1.9905 -3.3655 -0.4271 18050TIP3 H210725 2.309 6.071 1.660 0.2525 -0.2460 1.2508 18051TIP3 OH210726 1.222 5.546 3.155 -0.3552 -0.0716 0.2809 18051TIP3 H110727 1.179 5.631 3.162 0.6479 0.5708 -0.9949 18051TIP3 H210728 1.315 5.566 3.155 -0.0832 -1.2598 0.8693 18052TIP3 OH210729 4.351 0.110 9.888 -0.1834 0.6854 0.4601 18052TIP3 H110730 4.259 0.087 9.877 0.0038 -0.2021 0.6936 18052TIP3 H210731 4.387 0.040 9.943 0.4330 1.4725 1.0927 18053TIP3 OH210732 11.743 9.040 3.332 -0.3883 -0.2023 0.7423 18053TIP3 H110733 11.780 8.954 3.310 0.2892 0.0999 0.6905 18053TIP3 H210734 11.819 9.095 3.351 -0.8869 -0.1467 2.7755 18054TIP3 OH210735 4.886 0.581 2.940 0.4140 -0.1799 0.1742 18054TIP3 H110736 4.814 0.645 2.932 0.2153 -0.5544 -1.6060 18054TIP3 H210737 4.938 0.595 2.861 1.4337 -0.9703 0.6852 18055TIP3 OH210738 1.608 7.488 11.867 0.4640 0.1061 -0.4283 18055TIP3 H110739 1.576 7.501 11.956 -1.4090 -0.0988 -1.0462 18055TIP3 H210740 1.660 7.408 11.871 0.2089 -0.0221 0.4236 18056TIP3 OH210741 9.112 3.913 8.208 0.0310 0.2543 -0.4422 18056TIP3 H110742 9.152 3.892 8.292 -0.9377 -0.4908 -0.1357 18056TIP3 H210743 9.157 3.991 8.177 0.8087 0.1783 0.4832 18057TIP3 OH210744 2.198 10.474 4.134 -0.0369 -0.3840 0.4124 18057TIP3 H110745 2.150 10.497 4.213 2.0226 -0.5762 1.7987 18057TIP3 H210746 2.132 10.473 4.065 -1.7779 0.4898 1.9842 18058TIP3 OH210747 5.613 1.317 1.940 -0.1807 -0.1186 -0.4285 18058TIP3 H110748 5.693 1.333 1.889 -0.6206 2.5414 -0.4112 18058TIP3 H210749 5.556 1.269 1.880 1.3735 -2.1022 -0.4303 18059TIP3 OH210750 9.071 7.466 12.467 0.1523 0.0808 0.1381 18059TIP3 H110751 9.067 7.555 12.502 -1.9525 0.5799 -1.1872 18059TIP3 H210752 9.151 7.464 12.416 0.0817 1.3284 -0.0607 18060TIP3 OH210753 4.180 6.543 0.966 -0.3713 0.3413 0.0760 18060TIP3 H110754 4.273 6.559 0.952 -0.5910 2.1057 0.4271 18060TIP3 H210755 4.135 6.611 0.916 -1.4387 0.1277 0.6887 18061TIP3 OH210756 0.368 10.068 4.588 -0.2019 -0.0066 0.1758 18061TIP3 H110757 0.282 10.059 4.547 0.2401 -0.3558 -0.6946 18061TIP3 H210758 0.397 9.978 4.603 0.4880 0.0791 -0.5629 18062TIP3 OH210759 5.287 0.784 10.585 0.2574 -0.4951 -0.2276 18062TIP3 H110760 5.231 0.714 10.551 -1.4521 -0.8953 3.0724 18062TIP3 H210761 5.246 0.865 10.554 0.0556 -0.8555 -0.9217 18063TIP3 OH210762 6.431 9.408 11.676 -0.0997 0.7840 -0.1851 18063TIP3 H110763 6.415 9.337 11.739 -0.4138 0.9473 -0.0838 18063TIP3 H210764 6.505 9.456 11.713 0.2088 0.4274 -0.3248 18064TIP3 OH210765 4.620 6.419 0.148 0.1159 -0.2100 0.1138 18064TIP3 H110766 4.536 6.463 0.131 1.3853 2.4663 0.2377 18064TIP3 H210767 4.597 6.327 0.160 -2.5195 0.0091 -2.2014 18065TIP3 OH210768 1.003 8.491 2.172 -0.3740 -0.2652 0.3776 18065TIP3 H110769 1.054 8.412 2.160 -0.7074 -0.7713 2.0537 18065TIP3 H210770 0.945 8.495 2.096 1.7786 0.0837 -1.3324 18066TIP3 OH210771 11.646 11.800 9.463 0.7368 0.1189 -0.0850 18066TIP3 H110772 11.686 11.886 9.478 -0.2053 0.5952 -0.2494 18066TIP3 H210773 11.679 11.774 9.376 -0.6243 1.2901 -0.9934 18067TIP3 OH210774 9.581 6.643 0.325 0.8213 0.0688 -0.1150 18067TIP3 H110775 9.662 6.618 0.370 0.7239 -0.1854 -0.0789 18067TIP3 H210776 9.580 6.589 0.246 0.2733 -0.5430 0.3018 18068TIP3 OH210777 3.629 5.973 3.464 0.1216 0.5931 -0.1706 18068TIP3 H110778 3.540 5.957 3.434 -0.5013 2.3460 0.6391 18068TIP3 H210779 3.652 6.058 3.427 1.9112 -0.3180 -1.2944 18069TIP3 OH210780 7.286 7.503 2.852 -0.1438 -0.5608 0.0418 18069TIP3 H110781 7.220 7.439 2.880 -0.4669 -1.7096 -3.0054 18069TIP3 H210782 7.369 7.467 2.882 -0.5517 -1.0882 0.5559 18070TIP3 OH210783 7.040 4.772 9.302 -0.1957 0.0057 -0.2162 18070TIP3 H110784 6.947 4.777 9.325 -0.4071 -0.0904 -1.0097 18070TIP3 H210785 7.076 4.708 9.363 -0.9332 -0.9200 -0.7149 18071TIP3 OH210786 1.654 10.922 12.461 0.3942 -0.2879 0.6721 18071TIP3 H110787 1.712 10.876 12.521 0.2359 0.2978 1.2852 18071TIP3 H210788 1.588 10.856 12.437 -0.4254 -0.1397 2.3390 18072TIP3 OH210789 4.878 0.863 2.644 -0.2033 0.2951 -0.0149 18072TIP3 H110790 4.960 0.889 2.686 0.3225 0.4351 -1.0919 18072TIP3 H210791 4.833 0.945 2.626 0.1204 0.3172 -0.7756 18073TIP3 OH210792 8.757 2.827 1.171 0.5709 0.0615 -0.1218 18073TIP3 H110793 8.729 2.891 1.237 -1.3842 -0.4627 -0.3770 18073TIP3 H210794 8.774 2.747 1.220 2.6966 0.6175 0.1544 18074TIP3 OH210795 4.357 5.310 12.938 0.3509 0.0218 -0.2297 18074TIP3 H110796 4.428 5.271 12.988 1.9888 2.1361 -0.7961 18074TIP3 H210797 4.399 5.370 12.877 -1.9228 1.8936 -0.1284 18075TIP3 OH210798 9.168 1.336 1.068 -0.3196 0.0069 -0.1333 18075TIP3 H110799 9.082 1.370 1.045 -0.4428 -0.7765 -0.8669 18075TIP3 H210800 9.150 1.268 1.133 -0.1878 0.3444 0.2623 18076TIP3 OH210801 7.144 9.180 2.587 0.2102 -0.3810 0.2039 18076TIP3 H110802 7.240 9.180 2.582 0.1640 -0.6284 -0.7392 18076TIP3 H210803 7.125 9.228 2.668 1.0870 1.2659 -0.5048 18077TIP3 OH210804 10.354 5.454 12.444 0.1029 -0.6135 -0.0620 18077TIP3 H110805 10.324 5.364 12.427 2.0900 -1.2485 -0.4287 18077TIP3 H210806 10.439 5.443 12.487 0.2974 1.1067 0.0561 18078TIP3 OH210807 10.449 5.115 8.598 0.3910 0.5906 0.6194 18078TIP3 H110808 10.373 5.133 8.542 1.5030 -0.1430 -1.2096 18078TIP3 H210809 10.484 5.201 8.620 0.5888 0.9004 -0.8012 18079TIP3 OH210810 0.377 2.605 12.469 -0.1999 0.7481 0.2177 18079TIP3 H110811 0.409 2.695 12.472 0.9922 0.3384 0.3824 18079TIP3 H210812 0.287 2.612 12.438 0.0096 1.9630 -0.1508 18080TIP3 OH210813 4.304 10.227 7.859 0.4874 -0.2640 -0.0540 18080TIP3 H110814 4.380 10.269 7.817 0.9285 0.2026 1.1695 18080TIP3 H210815 4.318 10.134 7.844 1.2446 -0.1746 0.0204 18081TIP3 OH210816 4.900 7.809 12.110 0.1143 -0.5102 -0.3034 18081TIP3 H110817 4.893 7.838 12.201 -0.3435 0.7973 -0.7379 18081TIP3 H210818 4.985 7.765 12.105 -0.2218 -1.3513 0.9411 18082TIP3 OH210819 7.837 2.274 9.278 0.5928 0.2748 -0.1531 18082TIP3 H110820 7.776 2.202 9.293 -0.2169 0.4796 -2.1451 18082TIP3 H210821 7.924 2.233 9.281 0.2492 -0.4166 0.5759 18083TIP3 OH210822 10.385 0.235 9.772 -0.1950 0.4723 0.0568 18083TIP3 H110823 10.363 0.269 9.685 -0.4698 -2.0031 -0.9147 18083TIP3 H210824 10.303 0.199 9.806 0.4000 -0.6985 0.3006 18084TIP3 OH210825 5.499 1.315 12.277 -0.4063 -0.6773 0.2563 18084TIP3 H110826 5.437 1.340 12.209 0.3516 -0.5428 -0.4092 18084TIP3 H210827 5.499 1.388 12.338 -0.1371 -0.2097 -0.2960 18085TIP3 OH210828 2.760 8.256 3.711 0.1344 0.4121 0.5254 18085TIP3 H110829 2.745 8.312 3.787 -0.1056 0.9788 0.0658 18085TIP3 H210830 2.856 8.252 3.703 0.1989 -0.6189 1.5557 18086TIP3 OH210831 11.167 2.873 11.325 -0.3109 0.1102 -0.5141 18086TIP3 H110832 11.087 2.900 11.281 -0.6423 -0.0395 -0.0212 18086TIP3 H210833 11.178 2.937 11.396 0.0888 0.2221 -0.6758 18087TIP3 OH210834 11.188 1.550 10.526 -0.6966 -0.4447 0.5279 18087TIP3 H110835 11.253 1.517 10.464 -0.2124 0.8962 0.2778 18087TIP3 H210836 11.224 1.634 10.556 -1.9269 -0.0627 1.0091 18088TIP3 OH210837 1.388 3.218 9.967 0.1906 -0.4386 -0.3090 18088TIP3 H110838 1.443 3.140 9.955 1.4338 0.5508 -1.3157 18088TIP3 H210839 1.450 3.291 9.967 -1.1961 0.8457 -2.7202 18089TIP3 OH210840 2.125 3.923 1.561 0.0356 0.2812 -0.0677 18089TIP3 H110841 2.052 3.871 1.595 0.6985 -0.0209 0.9209 18089TIP3 H210842 2.194 3.913 1.626 0.9611 0.5746 -0.9783 18090TIP3 OH210843 2.181 10.665 12.410 -0.0222 0.1667 0.2448 18090TIP3 H110844 2.216 10.754 12.407 -0.2798 0.2422 -1.0637 18090TIP3 H210845 2.189 10.633 12.320 1.4458 -1.6793 0.9413 18091TIP3 OH210846 7.077 10.821 11.033 0.6472 -0.3041 0.2519 18091TIP3 H110847 7.075 10.725 11.028 -0.0508 -0.6444 4.1980 18091TIP3 H210848 6.985 10.846 11.039 0.8561 0.5931 -0.1847 18092TIP3 OH210849 4.765 4.861 11.154 -0.5250 -0.6450 -0.1089 18092TIP3 H110850 4.848 4.908 11.159 -0.1508 -1.4050 1.3357 18092TIP3 H210851 4.702 4.928 11.127 0.3919 0.1258 -0.4290 18093TIP3 OH210852 9.289 2.318 4.297 0.3566 -0.1231 -0.1022 18093TIP3 H110853 9.196 2.341 4.291 0.3288 0.2210 1.3219 18093TIP3 H210854 9.290 2.231 4.337 0.6556 0.2178 0.6542 18094TIP3 OH210855 9.000 2.445 9.704 -0.6856 0.0980 -0.2529 18094TIP3 H110856 8.908 2.418 9.697 -0.8748 0.7651 -0.4256 18094TIP3 H210857 8.998 2.520 9.763 0.1121 -1.6271 2.0965 18095TIP3 OH210858 3.570 8.976 0.035 0.2721 0.2668 0.2332 18095TIP3 H110859 3.531 8.892 0.012 1.1722 0.8789 -4.4398 18095TIP3 H210860 3.664 8.963 0.021 0.5732 1.7395 0.6786 18096TIP3 OH210861 7.164 9.502 3.659 -0.7886 -0.1812 -0.1669 18096TIP3 H110862 7.257 9.521 3.671 -0.9015 0.1550 0.2062 18096TIP3 H210863 7.156 9.480 3.567 -0.2204 -0.8859 -0.0589 18097TIP3 OH210864 10.266 6.222 8.533 -0.5061 -0.1815 -0.2127 18097TIP3 H110865 10.281 6.151 8.472 0.5304 -0.3794 0.2480 18097TIP3 H210866 10.260 6.300 8.478 -0.7564 -0.5074 -0.6522 18098TIP3 OH210867 3.030 0.796 12.449 0.2057 0.0159 -0.0368 18098TIP3 H110868 3.031 0.852 12.371 0.7837 -0.6819 -0.5433 18098TIP3 H210869 3.074 0.848 12.516 -2.6016 1.7030 0.6448 18099TIP3 OH210870 3.207 10.352 12.771 0.5628 0.1586 0.1772 18099TIP3 H110871 3.223 10.443 12.799 0.8113 0.8145 -1.9153 18099TIP3 H210872 3.167 10.361 12.685 -2.5894 -1.6836 1.2729 18100TIP3 OH210873 10.264 3.199 8.791 -0.5531 -0.0619 0.4408 18100TIP3 H110874 10.331 3.138 8.823 -1.0167 -0.1739 1.2374 18100TIP3 H210875 10.200 3.143 8.746 -0.2635 0.0066 -0.0508 18101TIP3 OH210876 1.562 7.328 1.276 0.0382 -0.5100 0.5163 18101TIP3 H110877 1.599 7.413 1.253 0.7432 -0.8039 0.5496 18101TIP3 H210878 1.637 7.268 1.278 -0.4907 -1.2040 0.1607 18102TIP3 OH210879 9.513 8.538 3.823 0.5472 0.0383 0.2143 18102TIP3 H110880 9.428 8.498 3.842 0.3063 1.1524 1.6710 18102TIP3 H210881 9.570 8.465 3.801 -0.8043 -0.7233 -0.9123 18103TIP3 OH210882 2.811 5.979 12.870 0.2602 0.6705 0.1057 18103TIP3 H110883 2.858 6.060 12.853 -0.8065 1.7930 2.0611 18103TIP3 H210884 2.751 5.970 12.796 -0.2110 2.1737 0.2702 18104TIP3 OH210885 0.982 11.872 12.828 0.4334 0.8217 -0.3282 18104TIP3 H110886 0.941 11.938 12.771 0.0671 0.4983 -0.4413 18104TIP3 H210887 1.067 11.909 12.849 -0.6271 2.4213 1.4660 18105TIP3 OH210888 9.152 10.965 2.453 -0.5058 -0.0384 -0.2128 18105TIP3 H110889 9.194 10.879 2.451 -0.2775 0.0783 -0.7951 18105TIP3 H210890 9.078 10.957 2.392 0.2089 0.5171 -1.1708 18106TIP3 OH210891 6.910 7.806 3.126 0.0463 -0.1521 0.1133 18106TIP3 H110892 6.842 7.752 3.086 -0.3017 0.1906 0.2338 18106TIP3 H210893 6.942 7.862 3.055 0.1101 -0.2245 0.0856 18107TIP3 OH210894 6.609 1.205 10.236 -0.0323 -0.8553 -0.2443 18107TIP3 H110895 6.578 1.116 10.221 1.3634 -1.4868 0.4532 18107TIP3 H210896 6.578 1.226 10.324 -1.6568 -0.0486 -0.9720 18108TIP3 OH210897 0.175 10.895 1.478 0.4137 0.1489 0.2868 18108TIP3 H110898 0.227 10.973 1.459 1.0213 -0.1467 0.7315 18108TIP3 H210899 0.092 10.930 1.512 0.4342 0.6125 -0.1247 18109TIP3 OH210900 0.254 1.408 10.961 0.5411 -0.6756 0.0199 18109TIP3 H110901 0.299 1.324 10.953 -1.8412 -1.9640 -0.8602 18109TIP3 H210902 0.275 1.454 10.880 1.4812 -0.6078 0.2963 18110TIP3 OH210903 5.522 9.828 8.657 -0.5658 -0.6541 -0.2083 18110TIP3 H110904 5.590 9.885 8.620 -2.9600 0.7532 -2.8257 18110TIP3 H210905 5.526 9.749 8.604 0.2071 -1.3802 0.8905 18111TIP3 OH210906 8.582 3.140 4.099 0.2051 -0.0285 -0.0789 18111TIP3 H110907 8.605 3.216 4.152 -1.2189 0.2731 0.1453 18111TIP3 H210908 8.591 3.171 4.009 2.8353 -0.6020 -0.1073 18112TIP3 OH210909 5.552 6.638 10.336 0.3704 0.4884 0.0283 18112TIP3 H110910 5.539 6.601 10.249 -0.0713 0.0808 0.2666 18112TIP3 H210911 5.587 6.726 10.319 -1.5579 1.1795 -0.6201 18113TIP3 OH210912 7.341 8.905 3.714 -1.1466 0.6292 -0.0699 18113TIP3 H110913 7.432 8.926 3.694 -0.8612 -0.8283 -0.4405 18113TIP3 H210914 7.290 8.972 3.670 -0.2947 0.5633 -1.1838 18114TIP3 OH210915 8.753 8.840 11.073 0.1669 0.1774 1.1301 18114TIP3 H110916 8.678 8.789 11.040 0.1883 1.4775 -1.1633 18114TIP3 H210917 8.720 8.882 11.152 -1.2648 0.0580 0.6272 18115TIP3 OH210918 6.177 0.593 10.425 -0.2585 0.0691 0.0902 18115TIP3 H110919 6.130 0.591 10.342 -0.3234 0.8072 0.0967 18115TIP3 H210920 6.202 0.502 10.442 0.7877 0.0655 -1.3252 18116TIP3 OH210921 3.765 11.348 12.676 -0.1547 -0.4439 -0.6083 18116TIP3 H110922 3.759 11.430 12.626 -0.2974 -0.1403 -0.1021 18116TIP3 H210923 3.678 11.309 12.668 0.0033 -0.7015 -1.1041 18117TIP3 OH210924 6.964 6.196 3.768 -0.2947 -0.6432 0.4763 18117TIP3 H110925 6.914 6.228 3.693 -0.8810 -0.8074 0.7914 18117TIP3 H210926 6.985 6.106 3.746 -0.4636 -0.6904 0.5019 18118TIP3 OH210927 7.347 5.048 8.623 0.2811 0.1776 -0.1763 18118TIP3 H110928 7.394 4.994 8.559 -0.6318 0.8673 -1.4603 18118TIP3 H210929 7.264 5.069 8.582 -0.0810 1.1761 0.9811 18119TIP3 OH210930 9.080 1.019 1.504 -0.0980 -0.1555 0.3801 18119TIP3 H110931 9.079 1.073 1.584 -2.2157 -0.1404 0.4060 18119TIP3 H210932 9.157 0.963 1.514 2.0730 2.6168 0.4817 18120TIP3 OH210933 5.333 10.562 11.633 -0.5736 -0.3614 -0.4163 18120TIP3 H110934 5.298 10.510 11.561 -1.4883 -1.2170 0.6046 18120TIP3 H210935 5.255 10.599 11.675 0.0577 2.1088 -1.2726 18121TIP3 OH210936 4.263 11.039 10.601 0.2584 -0.1967 0.0393 18121TIP3 H110937 4.187 11.060 10.656 -0.1674 0.7617 -0.8663 18121TIP3 H210938 4.335 11.089 10.640 0.0741 0.0729 0.0409 18122TIP3 OH210939 7.257 11.469 2.033 0.5341 -0.0587 0.9015 18122TIP3 H110940 7.189 11.402 2.039 0.2543 0.1428 0.1074 18122TIP3 H210941 7.208 11.551 2.025 0.8708 0.1516 1.0175 18123TIP3 OH210942 3.846 0.319 12.387 -0.4517 0.2783 0.0226 18123TIP3 H110943 3.822 0.296 12.297 0.9253 2.6668 -1.0616 18123TIP3 H210944 3.940 0.301 12.392 -0.9104 -2.2394 1.9045 18124TIP3 OH210945 3.114 8.079 9.609 -0.2255 0.1823 0.0598 18124TIP3 H110946 3.074 7.992 9.607 -0.2533 0.2053 -1.6876 18124TIP3 H210947 3.115 8.107 9.518 1.7165 1.1298 0.3262 18125TIP3 OH210948 0.210 0.736 0.110 -0.1582 0.3619 -0.4454 18125TIP3 H110949 0.218 0.763 0.201 0.2330 -0.1102 -0.3345 18125TIP3 H210950 0.159 0.655 0.113 1.0772 -0.4475 -0.4980 18126TIP3 OH210951 0.456 1.509 9.545 0.6869 -0.2811 0.5323 18126TIP3 H110952 0.361 1.511 9.530 0.7152 -2.2671 -0.1861 18126TIP3 H210953 0.468 1.560 9.625 -1.1587 -0.9662 1.3112 18127TIP3 OH210954 5.766 1.428 10.002 -0.0968 0.0991 -0.5957 18127TIP3 H110955 5.698 1.453 10.064 -1.8439 0.0866 -2.4072 18127TIP3 H210956 5.822 1.368 10.051 0.1134 2.0405 1.7051 18128TIP3 OH210957 6.416 8.403 11.774 -0.0110 -0.1661 0.3390 18128TIP3 H110958 6.350 8.430 11.838 1.7978 -0.7904 2.5623 18128TIP3 H210959 6.441 8.485 11.730 0.3654 0.6806 2.0524 18129TIP3 OH210960 11.917 7.656 0.480 -0.1553 0.1041 -0.1986 18129TIP3 H110961 11.916 7.583 0.418 1.3988 0.1592 -0.3371 18129TIP3 H210962 11.914 7.734 0.425 2.3483 0.1806 -0.3672 18130TIP3 OH210963 11.712 0.787 -0.011 0.3781 0.3057 0.4469 18130TIP3 H110964 11.786 0.731 0.014 -0.8590 -1.9676 -0.6838 18130TIP3 H210965 11.664 0.800 0.071 -0.2239 -1.7902 0.4872 18131TIP3 OH210966 6.250 2.203 8.381 0.7034 0.5247 0.0930 18131TIP3 H110967 6.243 2.171 8.291 0.2062 -1.7272 0.8847 18131TIP3 H210968 6.210 2.135 8.435 1.1809 1.7133 2.0681 18132TIP3 OH210969 6.514 9.765 8.884 0.5182 -0.1309 0.0605 18132TIP3 H110970 6.514 9.746 8.978 0.4648 1.9262 0.5240 18132TIP3 H210971 6.596 9.728 8.852 -0.4141 -2.7611 0.4284 18133TIP3 OH210972 4.528 3.116 11.963 0.2970 0.6428 -0.2721 18133TIP3 H110973 4.475 3.174 12.017 -0.0115 0.6555 -0.5850 18133TIP3 H210974 4.592 3.078 12.023 -1.3868 -1.0115 0.5602 18134TIP3 OH210975 2.808 10.614 10.982 0.6863 0.1603 -0.0499 18134TIP3 H110976 2.729 10.637 10.934 -0.0582 -1.3246 0.3827 18134TIP3 H210977 2.776 10.582 11.067 1.7220 -0.6958 0.0446 18135TIP3 OH210978 9.370 4.862 10.625 -0.3929 -0.4706 -0.1955 18135TIP3 H110979 9.441 4.925 10.638 -0.1530 -0.9707 1.0363 18135TIP3 H210980 9.312 4.905 10.563 1.0346 -0.1071 -1.3308 18136TIP3 OH210981 2.900 5.715 4.438 0.0556 -0.1782 0.5144 18136TIP3 H110982 2.805 5.704 4.439 0.2013 -3.4353 -2.1978 18136TIP3 H210983 2.920 5.748 4.351 1.4691 -1.1630 0.4235 18137TIP3 OH210984 9.007 0.100 4.540 0.1004 -0.2921 0.2459 18137TIP3 H110985 8.934 0.059 4.587 0.5946 0.9017 2.1583 18137TIP3 H210986 8.978 0.189 4.523 0.0733 -0.5964 -1.4916 18138TIP3 OH210987 10.628 2.609 0.980 0.1442 0.3152 -0.8554 18138TIP3 H110988 10.712 2.636 0.943 0.5129 0.4182 0.0353 18138TIP3 H210989 10.646 2.596 1.073 -0.5610 -0.7824 -0.8585 18139TIP3 OH210990 1.241 1.061 3.071 0.3398 0.5090 -0.6489 18139TIP3 H110991 1.185 1.133 3.099 1.6389 0.3716 2.7472 18139TIP3 H210992 1.192 0.982 3.092 2.0515 0.3308 3.7948 18140TIP3 OH210993 5.618 7.842 10.389 -0.1191 0.1219 -0.0502 18140TIP3 H110994 5.618 7.766 10.446 -1.6936 -0.9923 -1.4438 18140TIP3 H210995 5.526 7.860 10.372 0.2622 1.3196 -1.0794 18141TIP3 OH210996 2.840 6.485 8.718 0.6909 -0.0814 0.2399 18141TIP3 H110997 2.844 6.479 8.814 0.2293 -0.3031 0.2489 18141TIP3 H210998 2.850 6.578 8.700 -0.9691 0.2105 0.6174 18142TIP3 OH210999 0.248 9.040 11.665 -0.1498 0.3433 0.2083 18142TIP3 H111000 0.333 9.083 11.666 0.0433 -0.0440 1.0331 18142TIP3 H211001 0.238 9.006 11.576 0.4976 0.4881 0.0806 18143TIP3 OH211002 11.014 1.488 12.050 -0.6187 0.7674 -0.0944 18143TIP3 H111003 11.085 1.482 12.114 -0.7713 1.8444 0.1898 18143TIP3 H211004 11.026 1.411 11.995 1.1581 1.2469 -0.4430 18144TIP3 OH211005 0.365 4.542 9.265 -0.3741 -0.2142 0.2928 18144TIP3 H111006 0.312 4.605 9.314 0.0480 0.0827 0.3692 18144TIP3 H211007 0.343 4.457 9.304 0.2455 0.0564 1.2696 18145TIP3 OH211008 11.814 5.746 0.337 0.0140 0.4579 -0.1864 18145TIP3 H111009 11.839 5.665 0.379 -0.9664 -0.3166 -1.0381 18145TIP3 H211010 11.853 5.742 0.250 0.7460 1.3404 0.0813 18146TIP3 OH211011 3.615 6.100 0.214 -0.6520 -0.0086 -0.7120 18146TIP3 H111012 3.612 6.082 0.120 -0.1124 0.0095 -0.7350 18146TIP3 H211013 3.523 6.098 0.242 -0.9392 1.4364 -1.5060 18147TIP3 OH211014 3.786 5.869 11.834 -0.3021 -1.1017 -0.0675 18147TIP3 H111015 3.814 5.822 11.756 -1.9885 -1.6538 -0.3851 18147TIP3 H211016 3.737 5.944 11.800 -1.0215 -1.3308 0.4440 18148TIP3 OH211017 2.880 7.050 12.832 -0.0813 -0.2341 -0.1143 18148TIP3 H111018 2.793 7.068 12.797 0.4210 0.2506 -1.1487 18148TIP3 H211019 2.937 7.049 12.755 1.0638 0.8621 0.6939 18149TIP3 OH211020 9.174 3.568 8.778 -0.8577 0.2167 0.6432 18149TIP3 H111021 9.201 3.593 8.690 -0.5899 0.1280 0.7022 18149TIP3 H211022 9.252 3.580 8.833 -1.2694 1.1788 1.0482 18150TIP3 OH211023 9.220 8.039 12.261 0.4687 0.0008 0.6103 18150TIP3 H111024 9.200 8.086 12.343 0.5995 1.6919 -0.2695 18150TIP3 H211025 9.181 7.953 12.272 -2.6791 1.3575 1.0689 18151TIP3 OH211026 0.564 2.632 9.067 0.0546 0.5263 0.7083 18151TIP3 H111027 0.542 2.719 9.033 -2.2046 0.7389 2.4526 18151TIP3 H211028 0.659 2.635 9.079 0.0224 2.8675 0.9416 18152TIP3 OH211029 9.592 1.170 12.688 -0.1698 -0.2270 -0.5344 18152TIP3 H111030 9.563 1.206 12.604 -1.2641 -0.5124 -0.2955 18152TIP3 H211031 9.673 1.124 12.668 -0.1147 0.1923 -1.3222 18153TIP3 OH211032 9.543 11.458 12.420 -0.3722 -0.6740 0.0474 18153TIP3 H111033 9.451 11.456 12.392 -0.1173 -2.7335 -0.8396 18153TIP3 H211034 9.581 11.378 12.383 2.6547 1.6790 -2.5683 18154TIP3 OH211035 9.123 4.605 9.966 -0.5278 -0.0671 0.0267 18154TIP3 H111036 9.190 4.624 10.032 -0.5659 1.5599 -0.3713 18154TIP3 H211037 9.040 4.628 10.009 -0.6108 0.3097 -0.3298 18155TIP3 OH211038 2.606 0.758 8.730 0.3632 -0.3374 -0.5376 18155TIP3 H111039 2.511 0.759 8.724 0.4080 0.6230 -1.5156 18155TIP3 H211040 2.626 0.809 8.809 0.0820 -0.5490 -0.3266 18156TIP3 OH211041 4.846 11.072 12.630 -0.1382 -0.4175 0.4064 18156TIP3 H111042 4.872 11.163 12.620 3.1226 -1.3485 -0.5596 18156TIP3 H211043 4.889 11.026 12.558 -2.7795 -2.5860 0.0449 18157TIP3 OH211044 2.558 11.674 1.315 0.9295 -0.5601 0.6698 18157TIP3 H111045 2.575 11.761 1.278 0.5081 -0.5815 0.4139 18157TIP3 H211046 2.631 11.620 1.286 -0.2712 -1.0562 -1.7201 18158TIP3 OH211047 10.250 8.605 8.103 -0.1351 -0.7844 0.3483 18158TIP3 H111048 10.246 8.694 8.137 -0.3825 -0.7832 0.3147 18158TIP3 H211049 10.175 8.560 8.142 -1.6354 -0.2394 -1.7327 18159TIP3 OH211050 5.016 5.534 9.416 0.3194 -0.8208 0.1428 18159TIP3 H111051 5.110 5.550 9.419 0.3223 -0.4188 -1.3904 18159TIP3 H211052 4.992 5.549 9.325 -1.2143 -1.0387 0.4866 18160TIP3 OH211053 1.536 5.353 4.566 -0.0527 -0.0261 0.4635 18160TIP3 H111054 1.506 5.265 4.543 0.8351 -0.1344 -0.3355 18160TIP3 H211055 1.520 5.359 4.660 -0.7309 -0.7965 0.4105 18161TIP3 OH211056 4.093 9.172 3.545 -0.4282 0.1367 0.3849 18161TIP3 H111057 4.053 9.153 3.460 3.4207 1.2183 -1.8948 18161TIP3 H211058 4.116 9.086 3.581 3.7876 -0.4800 -2.9935 18162TIP3 OH211059 11.444 9.428 1.986 -0.2613 0.5173 -0.3404 18162TIP3 H111060 11.420 9.379 2.064 0.9086 1.8380 0.9077 18162TIP3 H211061 11.393 9.389 1.916 -1.5466 -0.5309 1.1312 18163TIP3 OH211062 11.247 7.246 4.825 0.4233 0.3284 -0.0588 18163TIP3 H111063 11.268 7.322 4.771 1.0305 -1.5479 -2.6685 18163TIP3 H211064 11.151 7.244 4.829 0.4025 1.7333 0.9299 18164TIP3 OH211065 9.138 8.568 10.900 -0.4139 -0.2207 0.1137 18164TIP3 H111066 9.093 8.503 10.954 0.3994 -0.6349 0.3049 18164TIP3 H211067 9.192 8.618 10.961 0.2637 -0.4812 -0.2552 18165TIP3 OH211068 8.494 6.660 1.365 -0.2645 0.1444 0.4660 18165TIP3 H111069 8.481 6.643 1.271 2.1602 2.0753 -0.3325 18165TIP3 H211070 8.474 6.753 1.375 -1.9453 -0.3553 2.2394 18166TIP3 OH211071 6.398 1.458 9.920 -0.1384 -0.3460 -0.7327 18166TIP3 H111072 6.352 1.447 10.003 -1.1057 0.6668 -1.1003 18166TIP3 H211073 6.463 1.388 9.918 -0.8031 -1.0177 0.4006 18167TIP3 OH211074 6.460 5.340 1.155 -0.0660 0.3489 0.3875 18167TIP3 H111075 6.428 5.321 1.243 1.9276 2.6425 1.7188 18167TIP3 H211076 6.539 5.287 1.146 -1.3861 -1.5441 -0.9785 18168TIP3 OH211077 6.729 10.032 0.809 -0.1806 -0.3687 0.0596 18168TIP3 H111078 6.696 9.979 0.736 -0.4673 -0.1560 0.0312 18168TIP3 H211079 6.770 9.969 0.868 -0.8325 -0.6724 0.2017 18169TIP3 OH211080 0.257 9.052 12.074 0.5446 0.1534 0.4487 18169TIP3 H111081 0.351 9.066 12.088 1.0449 -2.3913 0.2231 18169TIP3 H211082 0.244 8.959 12.094 -2.2803 0.7885 2.1334 18170TIP3 OH211083 9.925 2.593 8.380 0.2885 0.3368 0.6099 18170TIP3 H111084 9.942 2.645 8.458 -1.4994 1.8432 0.0697 18170TIP3 H211085 9.931 2.656 8.308 1.7843 -0.9916 -0.5132 18171TIP3 OH211086 4.246 11.184 4.243 0.1142 -0.2158 0.4020 18171TIP3 H111087 4.247 11.258 4.305 0.7228 0.0175 0.1209 18171TIP3 H211088 4.183 11.123 4.281 -0.7013 0.6202 0.4363 18172TIP3 OH211089 7.658 8.528 11.812 -0.6507 -0.6430 -0.1497 18172TIP3 H111090 7.653 8.535 11.716 -1.5123 -0.9395 -0.1372 18172TIP3 H211091 7.681 8.617 11.841 2.1664 -1.1064 -0.7558 18173TIP3 OH211092 4.826 1.200 1.015 0.5873 0.2862 0.0354 18173TIP3 H111093 4.824 1.139 1.089 0.7683 0.8944 0.5519 18173TIP3 H211094 4.801 1.147 0.939 -0.7121 -0.1003 0.7057 18174TIP3 OH211095 6.841 11.848 12.363 -0.1354 0.2492 -0.0862 18174TIP3 H111096 6.911 11.830 12.426 0.7857 -0.3642 -1.2332 18174TIP3 H211097 6.883 11.903 12.296 -0.0873 -1.9227 -1.9433 18175TIP3 OH211098 8.111 1.737 11.955 0.3694 0.0939 -0.0246 18175TIP3 H111099 8.145 1.740 11.865 0.8851 0.5783 0.1807 18175TIP3 H211100 8.186 1.708 12.007 0.8692 2.3461 0.6070 18176TIP3 OH211101 6.344 1.199 12.479 -0.0560 -0.1659 0.0716 18176TIP3 H111102 6.366 1.167 12.392 0.8332 -0.4587 0.3898 18176TIP3 H211103 6.399 1.148 12.538 -0.2620 0.3950 0.7686 18177TIP3 OH211104 7.654 2.931 9.314 0.6555 0.3952 -0.6297 18177TIP3 H111105 7.723 2.882 9.360 0.6565 0.4362 -0.5869 18177TIP3 H211106 7.576 2.876 9.321 -0.1502 1.6879 2.0241 18178TIP3 OH211107 10.850 7.790 12.379 -0.3245 0.1432 0.4999 18178TIP3 H111108 10.934 7.757 12.414 -0.7154 -0.7299 0.6409 18178TIP3 H211109 10.867 7.882 12.360 0.4484 0.1742 1.2543 18179TIP3 OH211110 5.079 2.729 2.375 -0.9397 0.8385 -0.1176 18179TIP3 H111111 5.018 2.780 2.322 -0.6573 -0.6239 -1.9811 18179TIP3 H211112 5.162 2.733 2.326 -0.3502 0.3697 0.8200 18180TIP3 OH211113 5.142 10.786 10.590 -0.2753 0.2611 -0.8968 18180TIP3 H111114 5.212 10.849 10.608 0.7901 -0.7155 -1.4782 18180TIP3 H211115 5.109 10.762 10.677 0.4782 0.3323 -0.5863 18181TIP3 OH211116 8.577 5.368 3.424 -0.4124 -0.0697 0.3055 18181TIP3 H111117 8.655 5.384 3.478 -1.0791 -0.7873 1.5265 18181TIP3 H211118 8.571 5.445 3.368 1.4030 -0.1712 -0.1115 18182TIP3 OH211119 7.752 7.970 1.110 -0.0741 -0.3701 -0.2795 18182TIP3 H111120 7.769 7.930 1.024 -0.2643 -0.0534 -0.4648 18182TIP3 H211121 7.806 7.920 1.171 -0.6545 -1.2237 -0.4423 18183TIP3 OH211122 2.642 5.769 1.673 0.1188 -0.4362 0.0074 18183TIP3 H111123 2.685 5.704 1.617 1.1480 1.2479 -1.2202 18183TIP3 H211124 2.702 5.779 1.748 0.3896 -0.2784 -0.2285 18184TIP3 OH211125 0.812 2.685 0.824 0.0169 -0.1346 0.0955 18184TIP3 H111126 0.836 2.666 0.733 -1.6786 0.6111 -0.5526 18184TIP3 H211127 0.726 2.644 0.836 1.2463 -2.3729 2.1930 18185TIP3 OH211128 2.382 3.552 10.704 0.0337 0.0580 0.4916 18185TIP3 H111129 2.360 3.462 10.725 -0.9456 -0.2704 -1.6980 18185TIP3 H211130 2.471 3.564 10.739 0.1029 -1.6784 0.9863 18186TIP3 OH211131 7.041 0.052 12.210 0.1289 -0.3622 0.2844 18186TIP3 H111132 6.982 0.098 12.150 -0.8444 -2.6727 -0.6415 18186TIP3 H211133 7.108 0.117 12.233 -1.7928 1.8446 0.0161 18187TIP3 OH211134 11.465 2.593 2.282 0.3013 0.5297 -0.5824 18187TIP3 H111135 11.461 2.501 2.309 0.8020 -0.0491 -2.3319 18187TIP3 H211136 11.382 2.630 2.310 -0.1255 -0.6010 -0.3130 18188TIP3 OH211137 3.152 0.093 2.540 0.7552 0.1232 -0.3000 18188TIP3 H111138 3.231 0.042 2.527 0.9350 0.5023 -0.6997 18188TIP3 H211139 3.095 0.068 2.467 0.5136 -0.1375 -0.0226 18189TIP3 OH211140 11.791 9.031 0.887 0.0428 0.3463 -0.3627 18189TIP3 H111141 11.843 9.109 0.871 1.2860 -0.6453 -1.3164 18189TIP3 H211142 11.746 9.049 0.970 0.5426 1.9292 -0.4112 18190TIP3 OH211143 1.070 10.323 8.822 0.6369 -0.1829 0.0383 18190TIP3 H111144 1.129 10.253 8.849 -0.6346 -0.4139 2.3950 18190TIP3 H211145 1.001 10.279 8.773 -0.1889 -0.6494 1.5633 18191TIP3 OH211146 11.259 1.325 0.699 -0.5825 0.7769 0.1359 18191TIP3 H111147 11.279 1.329 0.606 0.1456 0.9174 0.2983 18191TIP3 H211148 11.200 1.400 0.714 -1.3512 0.2901 -0.3565 18192TIP3 OH211149 0.756 9.177 9.629 -0.2872 0.0093 0.0792 18192TIP3 H111150 0.811 9.114 9.676 1.0013 -0.9092 -2.4940 18192TIP3 H211151 0.669 9.138 9.631 0.0926 -0.8642 0.2576 18193TIP3 OH211152 2.150 5.472 12.360 -0.0402 -0.2017 1.0537 18193TIP3 H111153 2.068 5.504 12.321 1.9085 0.7839 -2.6757 18193TIP3 H211154 2.154 5.380 12.335 0.4341 0.0106 0.3202 18194TIP3 OH211155 4.462 2.236 8.281 -0.2622 0.1750 0.1215 18194TIP3 H111156 4.432 2.199 8.364 0.1454 -0.2727 0.0699 18194TIP3 H211157 4.538 2.185 8.258 -0.7169 -0.0847 -0.8377 18195TIP3 OH211158 11.278 9.680 3.097 -0.4524 0.2711 -0.4679 18195TIP3 H111159 11.338 9.749 3.068 2.0903 -1.5381 0.0857 18195TIP3 H211160 11.306 9.602 3.049 -1.6070 -0.9295 0.7002 18196TIP3 OH211161 9.353 7.787 3.305 0.1131 0.3723 -0.1446 18196TIP3 H111162 9.356 7.882 3.297 -0.0003 0.4848 1.0146 18196TIP3 H211163 9.302 7.771 3.384 1.5547 -0.6016 0.6277 18197TIP3 OH211164 7.720 0.624 3.062 -0.3383 0.4627 0.1771 18197TIP3 H111165 7.719 0.612 3.157 -0.4219 -1.3566 -0.0030 18197TIP3 H211166 7.799 0.674 3.045 1.3824 -1.7746 1.0069 18198TIP3 OH211167 1.743 1.668 3.317 0.2677 -0.0678 -0.3040 18198TIP3 H111168 1.812 1.605 3.296 -0.3843 -0.7954 -0.2907 18198TIP3 H211169 1.690 1.625 3.383 0.0872 0.6971 0.0696 18199TIP3 OH211170 11.864 5.392 8.931 0.7228 -0.0184 0.4500 18199TIP3 H111171 11.923 5.414 8.860 1.4968 0.1235 1.1180 18199TIP3 H211172 11.921 5.382 9.008 0.5766 -4.4847 0.2670 18200TIP3 OH211173 10.787 7.019 12.892 -0.2280 -0.7518 -0.1842 18200TIP3 H111174 10.808 7.098 12.942 -0.1344 -0.1935 -1.0885 18200TIP3 H211175 10.697 7.033 12.862 -1.0684 -2.0104 1.5273 18201TIP3 OH211176 11.329 3.649 12.656 -0.0973 0.2283 0.6869 18201TIP3 H111177 11.301 3.569 12.613 -0.4083 0.4035 0.5647 18201TIP3 H211178 11.410 3.673 12.610 0.8988 -0.8923 1.7832 18202TIP3 OH211179 4.439 8.239 3.347 0.8521 -0.2198 -0.3637 18202TIP3 H111180 4.489 8.293 3.286 -1.2901 0.1142 -1.9420 18202TIP3 H211181 4.354 8.229 3.306 -0.4478 -0.6906 2.2240 18203TIP3 OH211182 4.421 0.653 7.676 -0.1789 -0.0094 -0.4917 18203TIP3 H111183 4.388 0.728 7.725 1.7210 0.9625 -0.6051 18203TIP3 H211184 4.457 0.691 7.596 2.3168 -0.7746 0.1724 18204TIP3 OH211185 1.237 9.459 1.129 0.0206 0.1663 0.3630 18204TIP3 H111186 1.296 9.385 1.120 0.1281 0.2176 0.6595 18204TIP3 H211187 1.259 9.499 1.213 1.2064 1.6044 -0.5666 18205TIP3 OH211188 4.360 10.873 9.386 -0.2945 -0.1609 0.1116 18205TIP3 H111189 4.430 10.848 9.326 -1.7981 -0.1613 -1.7444 18205TIP3 H211190 4.387 10.837 9.471 2.1382 0.2435 -0.4154 18206TIP3 OH211191 2.237 5.699 10.840 0.6345 0.1150 -0.3091 18206TIP3 H111192 2.224 5.642 10.916 -1.4121 -0.5234 -1.0588 18206TIP3 H211193 2.216 5.644 10.765 0.5707 1.2968 -1.1850 18207TIP3 OH211194 4.161 6.755 10.560 -0.3456 -0.0863 -0.0443 18207TIP3 H111195 4.196 6.704 10.487 -1.0094 -0.3435 -0.1886 18207TIP3 H211196 4.176 6.846 10.536 0.7217 -0.1946 0.1481 18208TIP3 OH211197 9.928 3.191 1.141 0.4566 -0.0787 -0.4862 18208TIP3 H111198 9.959 3.260 1.083 0.6148 0.2371 -0.0314 18208TIP3 H211199 9.844 3.223 1.173 -0.2988 -0.8655 -1.6008 18209TIP3 OH211200 5.169 2.644 10.485 0.3195 0.8524 0.2009 18209TIP3 H111201 5.176 2.577 10.553 1.1424 1.8236 1.1017 18209TIP3 H211202 5.077 2.670 10.487 0.6522 2.0759 2.1726 18210TIP3 OH211203 7.057 10.699 8.971 0.2015 -0.0691 -0.1855 18210TIP3 H111204 6.998 10.731 9.039 2.2713 0.0885 1.6289 18210TIP3 H211205 7.117 10.772 8.954 -0.3975 -0.0024 -2.4350 18211TIP3 OH211206 11.118 10.725 1.645 0.1507 0.1866 0.2719 18211TIP3 H111207 11.030 10.711 1.681 -0.2768 -0.3567 -0.9435 18211TIP3 H211208 11.130 10.654 1.582 0.7539 1.2624 -0.8747 18212TIP3 OH211209 0.750 10.793 2.692 0.4716 0.3992 0.2570 18212TIP3 H111210 0.756 10.842 2.610 0.8831 -0.3163 -0.1513 18212TIP3 H211211 0.666 10.746 2.686 1.5831 -1.5579 -0.8666 18213TIP3 OH211212 6.999 5.084 9.446 -0.4233 -0.6573 0.3321 18213TIP3 H111213 7.076 5.057 9.495 -0.7505 -1.6509 0.3202 18213TIP3 H211214 6.950 5.003 9.431 -0.0799 -0.4982 -2.0714 18214TIP3 OH211215 10.863 5.574 11.415 0.3465 0.1410 0.1093 18214TIP3 H111216 10.871 5.661 11.375 1.3982 0.3718 0.7794 18214TIP3 H211217 10.807 5.589 11.491 0.3301 0.1826 0.0896 18215TIP3 OH211218 0.824 5.057 2.360 0.4354 0.1240 -0.4855 18215TIP3 H111219 0.911 5.017 2.350 0.7488 0.4974 0.5953 18215TIP3 H211220 0.788 5.015 2.438 0.4739 1.4248 0.2481 18216TIP3 OH211221 11.239 10.019 9.524 0.0120 -0.6540 0.1013 18216TIP3 H111222 11.290 9.965 9.584 1.7207 -0.5341 -1.1465 18216TIP3 H211223 11.186 9.958 9.474 -1.2531 -0.7710 1.5431 18217TIP3 OH211224 2.954 10.946 8.902 -0.4517 0.1420 -0.1660 18217TIP3 H111225 2.900 10.885 8.952 0.7336 -0.1156 0.8338 18217TIP3 H211226 2.982 10.897 8.825 0.4324 -0.5814 0.5939 18218TIP3 OH211227 5.511 6.870 12.127 -0.0023 0.5988 -0.0107 18218TIP3 H111228 5.507 6.916 12.211 0.3019 0.6642 -0.0301 18218TIP3 H211229 5.567 6.925 12.072 -0.0082 0.4369 -0.1801 18219TIP3 OH211230 11.044 2.498 11.877 -0.0190 -0.0028 -0.3599 18219TIP3 H111231 11.054 2.466 11.787 0.2036 1.2296 -0.7930 18219TIP3 H211232 10.963 2.457 11.908 -0.3098 -0.1319 -1.2597 18220TIP3 OH211233 11.482 0.040 4.248 0.3475 0.8969 0.4702 18220TIP3 H111234 11.571 0.075 4.255 0.6899 -0.0409 1.0122 18220TIP3 H211235 11.494 -0.055 4.254 -0.8455 0.8271 2.2604 18221TIP3 OH211236 8.356 10.798 9.317 -0.2443 0.1926 -0.2005 18221TIP3 H111237 8.319 10.849 9.389 -0.1666 -1.3731 1.0097 18221TIP3 H211238 8.405 10.728 9.360 2.3114 0.9064 -1.7726 18222TIP3 OH211239 6.321 5.992 1.952 0.4298 -0.2014 -0.1588 18222TIP3 H111240 6.339 5.905 1.988 0.9444 0.2416 0.6778 18222TIP3 H211241 6.242 5.980 1.899 -0.1346 -0.9679 0.8063 18223TIP3 OH211242 6.585 5.313 10.837 0.2057 -0.2328 -0.1968 18223TIP3 H111243 6.509 5.315 10.779 0.2969 0.1995 -0.2985 18223TIP3 H211244 6.550 5.335 10.923 -0.0650 -1.5959 0.0767 18224TIP3 OH211245 10.307 10.918 0.516 -0.0867 -0.4667 -0.0739 18224TIP3 H111246 10.335 10.831 0.543 -1.1754 -0.0326 2.7906 18224TIP3 H211247 10.375 10.947 0.455 1.7502 -2.2347 1.0052 18225TIP3 OH211248 9.169 3.871 12.027 -0.2604 0.8504 0.6805 18225TIP3 H111249 9.116 3.863 11.948 -0.2658 -0.3115 0.7829 18225TIP3 H211250 9.214 3.955 12.018 -0.5197 0.8825 -0.3949 18226TIP3 OH211251 6.791 5.297 0.898 -0.3333 0.2961 0.3471 18226TIP3 H111252 6.886 5.292 0.911 -0.3054 0.2290 0.1176 18226TIP3 H211253 6.763 5.206 0.896 -0.1705 0.2654 -1.2846 18227TIP3 OH211254 10.582 7.479 2.172 0.1492 -0.1258 0.1170 18227TIP3 H111255 10.629 7.547 2.221 1.8072 -0.8149 -0.4180 18227TIP3 H211256 10.652 7.423 2.137 -1.0177 -0.4250 -1.9091 18228TIP3 OH211257 8.751 2.230 10.214 -0.5964 -0.0339 -0.3450 18228TIP3 H111258 8.813 2.253 10.283 -2.3154 1.2018 0.8628 18228TIP3 H211259 8.717 2.145 10.241 0.6268 -0.7835 -1.0858 18229TIP3 OH211260 2.102 5.348 4.822 0.3218 0.3614 0.7194 18229TIP3 H111261 2.100 5.274 4.884 1.3609 -0.9973 -0.7830 18229TIP3 H211262 2.092 5.307 4.736 -0.6496 2.1589 -0.0816 18230TIP3 OH211263 5.937 10.940 10.776 0.0170 -0.6809 0.5119 18230TIP3 H111264 5.955 10.852 10.809 -0.5443 -0.9771 0.0527 18230TIP3 H211265 5.969 10.938 10.685 0.5953 -0.2031 0.6959 18231TIP3 OH211266 8.937 3.468 12.842 0.7769 -0.2076 -0.0714 18231TIP3 H111267 8.929 3.425 12.757 0.1357 -0.3521 0.0550 18231TIP3 H211268 8.968 3.556 12.822 2.0119 -0.6816 -0.3431 18232TIP3 OH211269 4.069 11.573 10.008 -0.3470 0.1108 -0.1103 18232TIP3 H111270 3.980 11.605 9.999 -0.3418 0.4326 0.8496 18232TIP3 H211271 4.083 11.568 10.103 1.0363 1.2008 -0.2132 18233TIP3 OH211272 4.865 6.790 9.141 0.1389 0.1471 -0.5439 18233TIP3 H111273 4.842 6.881 9.163 -1.4651 -0.5475 0.8517 18233TIP3 H211274 4.827 6.775 9.055 0.2323 0.7376 -0.6905 18234TIP3 OH211275 11.503 0.846 4.706 -0.2737 -0.2945 0.8506 18234TIP3 H111276 11.430 0.793 4.675 -0.3308 -0.5668 1.4304 18234TIP3 H211277 11.542 0.794 4.777 0.8491 -0.4249 0.1630 18235TIP3 OH211278 2.432 9.388 3.155 0.3128 0.1964 0.2046 18235TIP3 H111279 2.448 9.454 3.087 -1.4225 -1.9999 -2.5657 18235TIP3 H211280 2.348 9.412 3.193 -1.8091 -1.7566 -2.8337 18236TIP3 OH211281 6.844 6.167 4.541 0.0458 0.0877 -0.5440 18236TIP3 H111282 6.840 6.080 4.502 -0.9637 0.5721 -1.5793 18236TIP3 H211283 6.832 6.152 4.635 2.2076 -1.0723 -0.3928 18237TIP3 OH211284 4.586 9.425 10.827 -0.6821 0.1288 -0.0790 18237TIP3 H111285 4.603 9.519 10.815 2.6819 -0.0095 2.0643 18237TIP3 H211286 4.639 9.382 10.760 -2.2402 -0.2965 -1.0782 18238TIP3 OH211287 1.017 9.688 12.647 0.5749 0.3689 0.1331 18238TIP3 H111288 1.081 9.756 12.667 0.7310 0.6949 -1.3830 18238TIP3 H211289 0.943 9.707 12.705 0.7323 1.6501 -0.0553 18239TIP3 OH211290 7.829 5.284 10.477 0.2442 0.1742 -0.1435 18239TIP3 H111291 7.859 5.211 10.422 -0.6129 -0.4361 0.1842 18239TIP3 H211292 7.907 5.312 10.524 0.4658 -0.9087 0.1524 18240TIP3 OH211293 0.244 3.601 10.433 0.1407 -0.2869 0.3947 18240TIP3 H111294 0.317 3.662 10.447 0.8054 -0.3069 -2.4307 18240TIP3 H211295 0.285 3.514 10.434 -0.3711 -0.5431 1.6822 18241TIP3 OH211296 3.424 8.075 3.215 0.0147 -0.4775 -0.5940 18241TIP3 H111297 3.425 8.158 3.263 -2.3878 -0.7622 0.0918 18241TIP3 H211298 3.375 8.015 3.273 2.8567 -2.8319 -0.4205 18242TIP3 OH211299 0.809 3.794 9.703 0.0219 0.2398 -0.2081 18242TIP3 H111300 0.767 3.711 9.683 -0.2954 0.5395 -0.7935 18242TIP3 H211301 0.856 3.817 9.623 1.9207 -0.4354 0.6458 18243TIP3 OH211302 2.272 8.050 1.392 0.6713 -0.2710 0.3965 18243TIP3 H111303 2.363 8.058 1.365 0.4097 -1.9043 -1.1987 18243TIP3 H211304 2.273 7.990 1.466 0.7876 -1.9025 -0.8586 18244TIP3 OH211305 4.369 11.414 1.353 0.0995 0.2267 0.0869 18244TIP3 H111306 4.372 11.505 1.323 0.5322 -0.2218 -1.3558 18244TIP3 H211307 4.456 11.397 1.388 -0.0125 0.3963 0.4469 18245TIP3 OH211308 10.758 9.808 10.209 -0.0848 -0.5980 -0.5664 18245TIP3 H111309 10.847 9.787 10.236 -0.0774 -2.5147 -1.8796 18245TIP3 H211310 10.709 9.727 10.224 -1.2781 -0.0087 -1.1476 18246TIP3 OH211311 3.479 0.084 11.790 -0.0103 -0.6890 0.6571 18246TIP3 H111312 3.397 0.122 11.757 0.2243 -0.6409 0.1246 18246TIP3 H211313 3.459 0.060 11.880 -0.3455 0.1271 0.8051 18247TIP3 OH211314 0.971 1.648 0.606 0.6909 -0.1165 0.0574 18247TIP3 H111315 0.930 1.668 0.522 0.2524 -2.2582 -0.2891 18247TIP3 H211316 1.064 1.667 0.592 0.4492 0.6450 -0.5407 18248TIP3 OH211317 0.973 3.099 4.082 -0.8061 -0.5889 -0.5635 18248TIP3 H111318 0.957 3.131 4.171 -1.4108 1.3369 -1.3125 18248TIP3 H211319 1.000 3.008 4.094 1.7541 0.3293 1.7734 18249TIP3 OH211320 10.080 11.159 2.249 -0.0698 -0.3431 0.4804 18249TIP3 H111321 10.063 11.252 2.234 0.0581 -0.3302 0.4142 18249TIP3 H211322 9.995 11.116 2.236 -0.3405 -0.1293 1.4320 18250TIP3 OH211323 0.329 2.041 10.341 0.5637 0.1201 -0.0256 18250TIP3 H111324 0.348 1.947 10.343 -2.4996 -0.6144 0.2148 18250TIP3 H211325 0.392 2.076 10.278 0.7036 -2.4281 -1.4837 18251TIP3 OH211326 1.135 2.446 8.903 -0.3194 -0.9937 -0.3640 18251TIP3 H111327 1.103 2.500 8.975 -0.2460 -1.5784 0.1143 18251TIP3 H211328 1.158 2.508 8.834 0.8012 -0.3389 0.5739 18252TIP3 OH211329 3.962 8.240 2.447 0.9995 0.2007 0.1468 18252TIP3 H111330 4.001 8.188 2.517 0.8799 -1.0511 -0.6761 18252TIP3 H211331 4.037 8.272 2.397 1.0555 -0.5424 -0.2698 18253TIP3 OH211332 2.253 4.986 2.676 -0.6891 0.5925 -0.7335 18253TIP3 H111333 2.295 4.913 2.631 -1.1921 -0.5880 0.6450 18253TIP3 H211334 2.182 4.946 2.726 -1.7749 2.2019 -0.9255 18254TIP3 OH211335 6.541 10.483 9.110 0.0296 -0.5214 0.6294 18254TIP3 H111336 6.449 10.496 9.085 0.0346 -1.3653 0.1674 18254TIP3 H211337 6.582 10.444 9.034 1.0682 0.9236 0.4109 18255TIP3 OH211338 6.515 8.563 12.520 0.5383 0.4389 -0.2052 18255TIP3 H111339 6.555 8.569 12.607 -1.9387 0.7506 1.0154 18255TIP3 H211340 6.503 8.469 12.506 -3.6492 0.3228 2.2714 18256TIP3 OH211341 3.368 10.382 8.927 -0.5813 0.2581 0.5122 18256TIP3 H111342 3.302 10.313 8.926 1.6109 -1.9942 -0.0257 18256TIP3 H211343 3.441 10.344 8.976 0.9666 1.9510 -0.3716 18257TIP3 OH211344 10.378 3.158 12.614 0.0427 0.4398 0.0325 18257TIP3 H111345 10.295 3.175 12.658 -1.2102 0.0358 -2.0164 18257TIP3 H211346 10.384 3.226 12.547 0.6857 -0.3384 -0.7285 18258TIP3 OH211347 6.136 9.895 0.154 -0.1509 0.2103 0.9291 18258TIP3 H111348 6.205 9.921 0.215 0.0657 0.1814 0.6967 18258TIP3 H211349 6.055 9.927 0.194 0.1953 2.2967 0.0921 18259TIP3 OH211350 2.408 11.483 1.461 -0.7469 0.1404 -0.0031 18259TIP3 H111351 2.461 11.555 1.427 0.4736 0.1126 1.7297 18259TIP3 H211352 2.334 11.525 1.505 -1.1217 0.2437 -0.7165 18260TIP3 OH211353 8.976 6.055 4.099 -0.7660 -0.0684 -0.8833 18260TIP3 H111354 9.020 5.995 4.159 -0.4874 1.0108 0.0227 18260TIP3 H211355 8.983 6.141 4.141 0.8731 1.0518 -3.1830 18261TIP3 OH211356 4.332 0.551 3.072 0.4275 0.0207 -0.2652 18261TIP3 H111357 4.419 0.516 3.091 -0.1750 -1.4352 -0.0596 18261TIP3 H211358 4.302 0.587 3.156 0.7393 0.3189 -0.2808 18262TIP3 OH211359 3.122 10.200 4.085 0.1743 0.5718 -0.0997 18262TIP3 H111360 3.062 10.239 4.148 1.3196 1.3726 0.5479 18262TIP3 H211361 3.154 10.274 4.033 0.1327 0.0770 -0.8502 18263TIP3 OH211362 9.211 6.572 0.695 -0.2428 -0.3202 -0.1310 18263TIP3 H111363 9.192 6.615 0.779 -1.4336 0.9071 -0.9694 18263TIP3 H211364 9.303 6.592 0.678 0.2307 -1.2253 1.2098 18264TIP3 OH211365 1.499 5.424 12.321 0.1816 0.3441 0.6093 18264TIP3 H111366 1.428 5.386 12.373 -0.3091 1.9709 1.1949 18264TIP3 H211367 1.455 5.480 12.256 0.8326 -0.9282 -0.9855 18265TIP3 OH211368 7.121 1.572 2.567 0.1557 -0.4654 0.2328 18265TIP3 H111369 7.192 1.623 2.529 -1.4451 1.8612 0.1331 18265TIP3 H211370 7.133 1.580 2.662 0.3437 -0.5127 0.2117 18266TIP3 OH211371 0.321 1.869 11.445 0.7369 -0.4145 0.2248 18266TIP3 H111372 0.379 1.935 11.483 1.1086 -0.5988 -0.0198 18266TIP3 H211373 0.352 1.786 11.483 1.0174 -0.5825 -0.3700 18267TIP3 OH211374 10.524 5.866 1.296 0.0137 -0.8431 -0.6892 18267TIP3 H111375 10.578 5.788 1.300 -1.7659 -2.1364 -0.7919 18267TIP3 H211376 10.449 5.847 1.352 -0.1732 1.0512 -0.2219 18268TIP3 OH211377 10.061 2.443 8.937 -0.0571 0.1914 0.5073 18268TIP3 H111378 10.072 2.449 9.032 -1.2832 -2.5856 0.9451 18268TIP3 H211379 9.966 2.438 8.925 0.1261 -0.8260 -0.7227 18269TIP3 OH211380 8.155 7.461 12.857 0.2704 0.4480 -0.4120 18269TIP3 H111381 8.180 7.374 12.888 -0.2720 0.4022 -0.0919 18269TIP3 H211382 8.227 7.517 12.884 -0.2710 0.4506 1.1577 18270TIP3 OH211383 0.054 5.602 8.352 -0.3490 -0.1051 -0.1249 18270TIP3 H111384 0.042 5.601 8.258 1.4239 -2.7393 -0.4348 18270TIP3 H211385 -0.015 5.545 8.386 -0.7144 0.4830 0.1253 18271TIP3 OH211386 10.368 2.735 10.662 0.3998 -0.3606 -0.6990 18271TIP3 H111387 10.289 2.783 10.638 0.1854 -0.2749 0.1595 18271TIP3 H211388 10.393 2.770 10.747 0.5660 -1.3803 -0.3169 18272TIP3 OH211389 9.727 8.379 3.754 0.4653 -0.4252 0.2036 18272TIP3 H111390 9.712 8.291 3.790 -0.9867 -0.3443 -0.1335 18272TIP3 H211391 9.736 8.366 3.660 -1.1567 -0.0995 -0.0237 18273TIP3 OH211392 2.272 5.052 1.402 0.8611 0.4273 0.0625 18273TIP3 H111393 2.242 4.962 1.410 1.8315 -0.1783 -2.2900 18273TIP3 H211394 2.232 5.083 1.320 3.4008 0.8660 -1.1154 18274TIP3 OH211395 8.272 11.709 4.078 -0.4441 0.0852 0.6541 18274TIP3 H111396 8.276 11.804 4.065 0.3112 -0.0272 0.0184 18274TIP3 H211397 8.221 11.699 4.158 0.1020 1.0612 1.1449 18275TIP3 OH211398 8.947 3.540 8.925 -0.4396 -0.5846 0.9816 18275TIP3 H111399 9.017 3.531 8.860 -0.4609 1.5158 0.5947 18275TIP3 H211400 8.982 3.497 9.003 0.6055 -1.0102 0.3067 18276TIP3 OH211401 4.337 8.940 3.938 -0.2227 0.2927 0.2084 18276TIP3 H111402 4.372 8.983 4.016 -0.9034 0.7047 0.2890 18276TIP3 H211403 4.347 9.005 3.868 -1.4823 0.6922 0.3812 18277TIP3 OH211404 6.215 7.505 10.998 -0.3268 0.3004 -0.3275 18277TIP3 H111405 6.164 7.504 11.079 2.2051 -2.5336 1.4383 18277TIP3 H211406 6.272 7.581 11.005 -0.8027 0.6245 0.0554 18278TIP3 OH211407 6.349 8.013 12.257 0.0525 -0.0822 -0.3196 18278TIP3 H111408 6.326 7.968 12.175 2.1973 -1.4281 -0.2655 18278TIP3 H211409 6.379 8.100 12.229 -0.5013 -0.0434 -0.8137 18279TIP3 OH211410 11.547 4.313 10.898 -0.7020 0.2146 0.9650 18279TIP3 H111411 11.620 4.307 10.836 0.6011 0.2269 2.4111 18279TIP3 H211412 11.559 4.398 10.940 -1.8081 0.3918 0.9487 18280TIP3 OH211413 7.608 0.598 11.815 0.0403 -0.0860 0.0636 18280TIP3 H111414 7.583 0.574 11.904 -0.4448 1.0202 0.2388 18280TIP3 H211415 7.578 0.524 11.761 -0.3508 -0.4112 0.7126 18281TIP3 OH211416 5.181 11.167 2.168 -0.4242 0.0389 0.1134 18281TIP3 H111417 5.190 11.159 2.263 -0.9902 -0.5917 0.1261 18281TIP3 H211418 5.240 11.238 2.144 0.9788 -0.8871 0.7190 18282TIP3 OH211419 6.911 10.117 10.467 -0.4193 0.5571 0.2434 18282TIP3 H111420 6.993 10.086 10.429 -0.3897 0.9708 -0.0289 18282TIP3 H211421 6.917 10.212 10.463 -0.1157 0.6409 1.8958 18283TIP3 OH211422 8.721 6.241 2.689 0.6909 0.5309 -0.5197 18283TIP3 H111423 8.696 6.163 2.738 2.9936 0.1124 0.0575 18283TIP3 H211424 8.669 6.235 2.608 0.8495 -1.6523 -0.5292 18284TIP3 OH211425 8.684 7.212 4.617 0.0478 -0.7151 0.5843 18284TIP3 H111426 8.651 7.302 4.612 0.8189 -0.4251 0.5073 18284TIP3 H211427 8.606 7.159 4.631 -0.4990 -0.1066 -0.0523 18285TIP3 OH211428 1.119 11.676 1.398 0.4212 -0.0922 0.3621 18285TIP3 H111429 1.067 11.603 1.365 0.7486 0.8467 -2.5248 18285TIP3 H211430 1.210 11.649 1.383 0.6157 0.1310 1.1053 18286TIP3 OH211431 4.949 2.120 0.018 -0.6833 -0.1108 -0.5252 18286TIP3 H111432 5.028 2.096 -0.030 -2.1194 0.8006 -3.6054 18286TIP3 H211433 4.903 2.036 0.032 -0.0745 -0.4277 -0.3890 18287TIP3 OH211434 2.121 11.033 12.113 -0.5123 -0.5352 0.1267 18287TIP3 H111435 2.153 11.117 12.147 -0.7551 0.2300 -1.4491 18287TIP3 H211436 2.193 10.972 12.129 1.0101 0.7100 -1.5750 18288TIP3 OH211437 0.889 2.108 3.570 0.3195 -0.3225 -0.2396 18288TIP3 H111438 0.975 2.144 3.592 -0.1355 1.1126 -0.6548 18288TIP3 H211439 0.840 2.111 3.652 0.9957 -2.2722 0.2891 18289TIP3 OH211440 3.482 2.254 1.921 0.5247 0.3835 -0.2553 18289TIP3 H111441 3.513 2.167 1.945 0.2631 -0.0634 -1.4712 18289TIP3 H211442 3.469 2.299 2.004 3.1732 0.1600 0.3564 18290TIP3 OH211443 5.550 0.538 10.210 -0.3574 -0.2863 0.6598 18290TIP3 H111444 5.511 0.483 10.142 -1.6430 -0.1909 1.2876 18290TIP3 H211445 5.475 0.581 10.252 0.4788 0.3696 1.5260 18291TIP3 OH211446 7.250 10.040 9.891 0.3911 -0.2774 -0.0782 18291TIP3 H111447 7.187 10.027 9.962 1.7753 -1.3334 1.0412 18291TIP3 H211448 7.203 10.013 9.812 -0.5851 -0.9923 0.7141 18292TIP3 OH211449 10.695 1.372 3.853 0.3429 -0.3307 -0.4841 18292TIP3 H111450 10.683 1.277 3.857 -0.4986 -0.1918 2.3143 18292TIP3 H211451 10.786 1.385 3.877 0.1326 -0.3826 0.3534 18293TIP3 OH211452 8.531 7.447 0.605 0.8112 0.3584 0.2953 18293TIP3 H111453 8.614 7.412 0.572 0.5978 -2.4588 2.3686 18293TIP3 H211454 8.539 7.442 0.701 -1.4208 0.8988 0.5747 18294TIP3 OH211455 8.273 11.100 9.594 0.3906 -0.1868 -0.7373 18294TIP3 H111456 8.349 11.065 9.641 -0.8311 -1.0418 0.6809 18294TIP3 H211457 8.200 11.045 9.622 -1.5033 2.9297 1.0161 18295TIP3 OH211458 4.308 0.294 3.588 0.4539 0.3547 0.5256 18295TIP3 H111459 4.213 0.295 3.586 0.3882 1.6982 2.0785 18295TIP3 H211460 4.333 0.385 3.605 2.1001 0.3375 -1.3805 18296TIP3 OH211461 7.831 5.594 1.228 -0.1463 -0.5419 -0.0897 18296TIP3 H111462 7.852 5.650 1.302 -2.2837 0.9715 -0.5436 18296TIP3 H211463 7.748 5.552 1.253 -0.6713 -0.3347 -1.4018 18297TIP3 OH211464 11.338 8.166 1.372 -0.2012 0.1678 -0.0330 18297TIP3 H111465 11.427 8.153 1.339 0.1496 0.6233 0.6919 18297TIP3 H211466 11.311 8.250 1.335 -0.1747 0.2164 0.0565 18298TIP3 OH211467 11.670 10.352 11.339 -0.4353 -0.2207 -0.2158 18298TIP3 H111468 11.712 10.273 11.305 -2.0002 -1.1612 -0.0373 18298TIP3 H211469 11.668 10.412 11.264 -1.2307 -1.1965 -1.0178 18299TIP3 OH211470 1.019 5.898 1.540 -0.3455 -0.1751 -0.0824 18299TIP3 H111471 1.110 5.926 1.549 -0.6500 0.5675 0.7795 18299TIP3 H211472 0.989 5.943 1.461 -0.2219 0.2985 0.1339 18300TIP3 OH211473 4.938 6.503 8.717 0.2136 -0.2781 -0.1901 18300TIP3 H111474 4.844 6.519 8.710 0.2806 1.0094 1.1810 18300TIP3 H211475 4.976 6.548 8.641 -0.2885 -1.2449 -1.0380 18301TIP3 OH211476 3.412 5.867 10.901 -0.2778 -0.6821 -0.0124 18301TIP3 H111477 3.344 5.912 10.952 0.1515 -0.0878 0.0396 18301TIP3 H211478 3.491 5.875 10.954 0.1235 -0.2572 -0.6644 18302TIP3 OH211479 2.391 10.866 0.789 -0.2910 -0.0399 0.0891 18302TIP3 H111480 2.360 10.929 0.724 1.0298 -0.1819 -0.7094 18302TIP3 H211481 2.343 10.785 0.769 0.1579 -0.1011 -0.7503 18303TIP3 OH211482 7.805 5.898 11.936 0.6535 -0.2955 -0.5801 18303TIP3 H111483 7.767 5.890 11.848 -0.2023 0.2361 -0.2730 18303TIP3 H211484 7.820 5.808 11.964 -0.4289 -0.5369 -0.7093 18304TIP3 OH211485 1.852 3.770 11.270 -0.7442 0.4063 -0.2551 18304TIP3 H111486 1.908 3.788 11.345 -0.8564 1.3764 -0.4016 18304TIP3 H211487 1.907 3.787 11.193 -1.0515 0.7580 -0.3989 18305TIP3 OH211488 10.583 9.400 12.446 -0.5764 0.1289 -0.2840 18305TIP3 H111489 10.544 9.476 12.490 -1.3842 0.3006 -1.2803 18305TIP3 H211490 10.630 9.436 12.371 0.5289 -0.2018 0.2158 18306TIP3 OH211491 11.203 4.434 10.822 -0.1130 -0.0198 -0.0316 18306TIP3 H111492 11.131 4.372 10.811 0.2544 -0.1059 -2.6038 18306TIP3 H211493 11.282 4.381 10.813 0.2570 0.3374 1.0252 18307TIP3 OH211494 10.998 11.761 10.639 0.4057 -0.1125 -0.1114 18307TIP3 H111495 10.972 11.727 10.554 -0.8074 2.3191 -0.7874 18307TIP3 H211496 11.094 11.768 10.634 0.4497 -1.0925 -0.8105 18308TIP3 OH211497 3.905 7.527 3.593 -0.1981 0.0676 0.0187 18308TIP3 H111498 3.916 7.432 3.589 0.3900 0.0557 1.4169 18308TIP3 H211499 3.835 7.545 3.530 0.9323 -1.0576 -1.6393 18309TIP3 OH211500 0.991 1.961 1.416 0.4768 0.0550 0.2734 18309TIP3 H111501 0.997 2.030 1.350 1.0927 0.4096 0.6852 18309TIP3 H211502 0.929 1.995 1.481 -0.6118 -0.5594 -0.4182 18310TIP3 OH211503 10.288 10.111 1.037 0.1847 0.1570 -0.2921 18310TIP3 H111504 10.244 10.145 1.115 -0.6461 0.1723 -0.7608 18310TIP3 H211505 10.222 10.057 0.993 0.3685 0.8075 -1.4213 18311TIP3 OH211506 0.647 6.929 2.890 0.0673 -0.1271 -0.6054 18311TIP3 H111507 0.735 6.959 2.865 0.8231 -0.8416 1.0111 18311TIP3 H211508 0.626 6.979 2.968 0.2074 -1.8278 0.5690 18312TIP3 OH211509 6.664 7.893 2.648 0.1978 0.0154 -0.2803 18312TIP3 H111510 6.729 7.886 2.578 0.4366 0.6797 -0.1310 18312TIP3 H211511 6.700 7.960 2.707 -0.6966 0.4936 -0.2693 18313TIP3 OH211512 5.134 7.620 12.039 -0.2813 -0.0077 -0.4093 18313TIP3 H111513 5.201 7.682 12.067 -1.1764 0.8515 -0.0701 18313TIP3 H211514 5.182 7.547 12.002 0.8893 -0.1507 1.2729 18314TIP3 OH211515 6.916 7.883 1.464 -0.4672 0.0645 -0.2230 18314TIP3 H111516 6.886 7.934 1.539 -1.3643 0.2175 -0.6729 18314TIP3 H211517 6.982 7.937 1.423 -0.2934 0.1780 0.1961 18315TIP3 OH211518 3.445 7.075 0.936 -0.2739 -0.1016 0.3490 18315TIP3 H111519 3.377 7.133 0.970 1.1720 2.4675 -0.8424 18315TIP3 H211520 3.452 7.097 0.843 0.4861 -2.1118 -0.1347 18316TIP3 OH211521 8.647 3.662 12.471 -0.0035 0.2735 -0.3021 18316TIP3 H111522 8.713 3.658 12.402 0.4703 -0.3676 0.1769 18316TIP3 H211523 8.566 3.687 12.425 0.0921 -1.0499 -1.2517 18317TIP3 OH211524 10.175 3.088 2.178 -0.2599 -0.2523 0.1324 18317TIP3 H111525 10.268 3.063 2.171 0.0871 0.8798 0.5083 18317TIP3 H211526 10.177 3.181 2.199 -1.5151 0.1751 -1.4763 18318TIP3 OH211527 3.429 9.301 0.481 0.1264 -0.1705 -0.3446 18318TIP3 H111528 3.463 9.212 0.470 -0.2803 -0.2324 -1.1903 18318TIP3 H211529 3.503 9.357 0.457 0.6464 -0.2519 0.9800 18319TIP3 OH211530 8.449 3.281 11.695 0.1688 0.6292 -0.0607 18319TIP3 H111531 8.515 3.229 11.649 -1.3047 -0.5786 -0.9329 18319TIP3 H211532 8.451 3.367 11.651 -0.4369 -0.1522 -1.7106 18320TIP3 OH211533 9.018 8.917 2.327 0.5183 -0.0065 0.5330 18320TIP3 H111534 9.052 8.902 2.239 0.6936 0.9466 0.4212 18320TIP3 H211535 9.031 9.011 2.342 1.2314 -0.2940 1.8931 18321TIP3 OH211536 11.278 8.854 11.046 0.0248 -0.1956 0.2619 18321TIP3 H111537 11.245 8.931 11.001 -0.7778 -0.0088 1.1528 18321TIP3 H211538 11.235 8.780 11.004 -0.0242 -0.0854 0.1214 18322TIP3 OH211539 4.402 11.316 10.885 -0.9118 0.3100 0.1479 18322TIP3 H111540 4.414 11.280 10.972 -2.3101 -1.3738 -0.2892 18322TIP3 H211541 4.334 11.383 10.896 0.8619 2.0916 0.7654 18323TIP3 OH211542 10.557 4.515 2.117 -0.2867 0.1163 -0.0766 18323TIP3 H111543 10.495 4.567 2.065 -1.1399 -0.1972 0.6237 18323TIP3 H211544 10.584 4.445 2.058 -1.9152 -0.7444 0.1537 18324TIP3 OH211545 9.139 5.754 4.066 0.4225 -0.0231 0.8831 18324TIP3 H111546 9.083 5.683 4.036 0.9877 -0.3443 0.5821 18324TIP3 H211547 9.112 5.769 4.157 0.2220 -0.5440 0.9110 18325TIP3 OH211548 4.536 4.774 3.072 0.3750 -0.3565 -0.3088 18325TIP3 H111549 4.629 4.786 3.094 0.7152 -1.5351 -0.9817 18325TIP3 H211550 4.509 4.698 3.123 0.2198 -0.9733 -1.2785 18326TIP3 OH211551 8.576 8.184 5.085 -0.0534 0.0034 -0.1140 18326TIP3 H111552 8.570 8.125 5.160 -0.4810 1.1521 0.7869 18326TIP3 H211553 8.669 8.206 5.079 -0.3121 1.9577 1.7769 18327TIP3 OH211554 3.882 6.954 9.224 0.3479 0.2661 -0.0651 18327TIP3 H111555 3.947 6.884 9.227 -0.1695 -0.3886 -2.2006 18327TIP3 H211556 3.934 7.035 9.229 1.0725 -0.2442 0.9147 18328TIP3 OH211557 4.320 0.725 1.003 0.7062 0.2557 -0.0118 18328TIP3 H111558 4.342 0.752 0.915 -0.1844 -0.0945 -0.3588 18328TIP3 H211559 4.225 0.712 1.001 1.0321 -3.2806 -0.0245 18329TIP3 OH211560 11.876 11.257 11.029 0.0532 0.3995 0.2672 18329TIP3 H111561 11.947 11.269 10.965 -0.1410 -3.0932 -0.7658 18329TIP3 H211562 11.804 11.309 10.995 1.0892 1.4867 -0.3570 18330TIP3 OH211563 5.495 2.135 11.353 0.1143 0.3237 -0.5355 18330TIP3 H111564 5.466 2.079 11.280 -1.0691 -0.5816 0.5902 18330TIP3 H211565 5.423 2.197 11.366 0.3856 0.5785 -0.2338 18331TIP3 OH211566 5.079 0.285 1.355 0.0604 -0.1188 0.5884 18331TIP3 H111567 5.070 0.190 1.350 -0.6183 -0.0359 -0.0607 18331TIP3 H211568 4.995 0.318 1.322 0.6588 0.7122 -0.1468 18332TIP3 OH211569 7.240 10.577 9.158 0.0340 0.1169 0.2514 18332TIP3 H111570 7.209 10.579 9.249 0.0097 -2.7164 0.3951 18332TIP3 H211571 7.166 10.612 9.107 0.0562 1.7449 1.2977 18333TIP3 OH211572 5.843 6.204 11.677 -0.1808 0.0065 -0.4167 18333TIP3 H111573 5.786 6.280 11.686 -1.8180 -1.0779 -1.2508 18333TIP3 H211574 5.808 6.140 11.739 -2.2149 -1.9939 -3.3871 18334TIP3 OH211575 1.824 6.311 3.566 -0.0367 -0.0407 0.1063 18334TIP3 H111576 1.909 6.268 3.562 1.0511 2.0380 -0.4822 18334TIP3 H211577 1.842 6.396 3.605 -1.8712 0.3994 0.0757 18335TIP3 OH211578 9.992 10.629 0.728 -0.9112 0.2200 -0.5156 18335TIP3 H111579 10.023 10.719 0.722 -0.1114 -0.0522 -0.6267 18335TIP3 H211580 9.961 10.608 0.640 2.2257 -0.7478 -1.5395 18336TIP3 OH211581 2.004 10.796 3.157 1.0801 -0.6245 -0.7169 18336TIP3 H111582 2.049 10.738 3.218 1.6577 0.0765 -0.4692 18336TIP3 H211583 2.061 10.872 3.148 0.2450 0.0042 -0.8922 18337TIP3 OH211584 9.074 1.710 3.132 -0.1120 0.0491 -0.3737 18337TIP3 H111585 9.066 1.726 3.038 -0.9335 -1.2227 -0.5361 18337TIP3 H211586 9.121 1.627 3.139 1.0812 0.7550 0.3862 18338TIP3 OH211587 8.347 4.870 0.836 -0.3527 -0.3489 -0.0705 18338TIP3 H111588 8.292 4.904 0.766 -1.0660 0.0104 0.6519 18338TIP3 H211589 8.378 4.786 0.804 -0.8801 -0.3034 -0.7116 18339TIP3 OH211590 5.622 6.459 3.126 -0.3703 -0.0856 -0.4362 18339TIP3 H111591 5.582 6.376 3.101 1.9246 -1.9200 1.5196 18339TIP3 H211592 5.596 6.471 3.218 -0.2900 1.1286 -0.5621 18340TIP3 OH211593 11.110 5.651 10.784 -0.1624 0.3966 -0.1935 18340TIP3 H111594 11.047 5.612 10.723 0.8629 0.8437 -1.5811 18340TIP3 H211595 11.167 5.705 10.729 0.8716 0.7291 1.1485 18341TIP3 OH211596 0.189 6.074 3.837 -1.1065 -0.3375 -0.1565 18341TIP3 H111597 0.203 6.094 3.930 -0.7700 -0.1193 -0.2545 18341TIP3 H211598 0.208 5.980 3.830 0.4290 -0.0338 -0.3036 18342TIP3 OH211599 9.768 4.863 4.455 -0.6529 0.6585 0.0019 18342TIP3 H111600 9.702 4.923 4.489 -0.5231 1.6329 -1.3736 18342TIP3 H211601 9.731 4.776 4.468 -1.5039 1.1082 0.6784 18343TIP3 OH211602 0.626 -0.002 3.048 -0.1904 0.1742 -0.2957 18343TIP3 H111603 0.646 -0.011 3.141 -0.9152 -2.2878 -0.3105 18343TIP3 H211604 0.574 0.078 3.043 2.5991 2.2325 0.8614 18344TIP3 OH211605 1.149 4.214 0.183 0.1911 0.3511 0.4017 18344TIP3 H111606 1.060 4.203 0.151 -0.0454 -0.7328 1.3561 18344TIP3 H211607 1.194 4.262 0.113 -0.7118 -0.5023 -0.8136 18345TIP3 OH211608 4.351 11.162 9.898 -0.2187 0.7847 0.2960 18345TIP3 H111609 4.411 11.087 9.896 -0.8364 0.2636 0.8653 18345TIP3 H211610 4.396 11.227 9.951 0.2532 0.7693 -0.0710 18346TIP3 OH211611 9.339 9.657 8.476 0.1712 -0.5120 0.4849 18346TIP3 H111612 9.372 9.718 8.411 0.0068 -0.0004 0.8774 18346TIP3 H211613 9.393 9.579 8.465 0.5691 -0.1958 0.1726 18347TIP3 OH211614 11.036 2.141 12.560 0.4392 -0.3308 -0.2727 18347TIP3 H111615 11.017 2.074 12.494 2.0849 0.3742 -1.5317 18347TIP3 H211616 11.129 2.161 12.548 0.1426 1.7651 0.4411 18348TIP3 OH211617 1.067 7.122 12.050 0.0777 -0.1584 -0.2344 18348TIP3 H111618 1.143 7.174 12.022 1.2524 -0.9831 1.2616 18348TIP3 H211619 1.092 7.032 12.029 -0.9581 -0.3481 -0.6928 18349TIP3 OH211620 6.933 11.263 8.237 0.4065 0.5727 0.3511 18349TIP3 H111621 6.893 11.340 8.279 1.2554 0.6627 1.0209 18349TIP3 H211622 7.018 11.294 8.206 0.3326 0.1570 -0.2896 18350TIP3 OH211623 10.983 8.429 0.911 -0.3993 -0.7095 -0.1074 18350TIP3 H111624 10.903 8.481 0.910 -1.0682 -1.7010 -1.8906 18350TIP3 H211625 10.956 8.341 0.883 1.1297 -1.3686 0.3314 18351TIP3 OH211626 8.084 9.330 11.747 -0.1445 -0.3615 -0.0094 18351TIP3 H111627 7.995 9.307 11.721 -0.9164 1.1428 1.1492 18351TIP3 H211628 8.079 9.344 11.842 1.3217 -0.2518 0.0763 18352TIP3 OH211629 9.871 6.921 1.194 -0.0475 0.6240 0.5072 18352TIP3 H111630 9.894 6.915 1.286 -1.2447 -0.5206 0.7474 18352TIP3 H211631 9.777 6.903 1.190 -0.7615 3.8322 -0.5817 18353TIP3 OH211632 4.187 1.714 12.836 0.6304 0.4176 -0.2974 18353TIP3 H111633 4.269 1.673 12.808 0.7663 1.0761 -0.8685 18353TIP3 H211634 4.192 1.804 12.805 -0.2644 0.5003 -0.2413 18354TIP3 OH211635 8.994 6.228 9.939 -0.1240 -0.7213 -0.5649 18354TIP3 H111636 8.931 6.257 9.873 -0.5666 -0.8237 -0.1862 18354TIP3 H211637 9.076 6.216 9.890 -0.2378 0.0112 -0.9447 18355TIP3 OH211638 1.519 2.383 9.579 -0.1320 -0.1678 0.1811 18355TIP3 H111639 1.544 2.328 9.505 0.8365 0.3776 0.0872 18355TIP3 H211640 1.427 2.406 9.562 0.6578 1.7269 -2.0233 18356TIP3 OH211641 2.620 6.296 2.347 0.5800 -0.8368 -0.2951 18356TIP3 H111642 2.613 6.347 2.266 -0.4903 -0.9872 -0.3229 18356TIP3 H211643 2.539 6.317 2.395 1.5884 -0.0872 1.1362 18357TIP3 OH211644 11.469 10.916 2.129 -0.0790 0.6028 -0.4484 18357TIP3 H111645 11.498 10.988 2.185 -0.2672 1.0208 -0.8788 18357TIP3 H211646 11.432 10.959 2.052 0.2194 0.0353 -0.9167 18358TIP3 OH211647 4.179 1.250 12.381 -0.3531 0.0659 0.6384 18358TIP3 H111648 4.085 1.243 12.363 -0.7794 0.9782 2.2652 18358TIP3 H211649 4.183 1.280 12.472 1.5235 0.2080 0.5358 18359TIP3 OH211650 0.116 3.876 0.162 -0.9482 -0.2320 0.6183 18359TIP3 H111651 0.118 3.799 0.105 -3.1585 0.0667 0.0543 18359TIP3 H211652 0.084 3.842 0.246 -0.5913 -0.1659 0.7809 18360TIP3 OH211653 3.165 4.474 0.014 0.7800 -0.1795 0.5253 18360TIP3 H111654 3.242 4.526 -0.010 -0.0244 0.6854 -0.2498 18360TIP3 H211655 3.140 4.507 0.101 -0.0401 1.1418 -0.1844 18361TIP3 OH211656 3.970 6.056 2.128 0.3968 -0.3243 -0.0922 18361TIP3 H111657 4.033 6.060 2.200 -0.1555 0.2505 0.3721 18361TIP3 H211658 3.885 6.063 2.170 -0.0681 -2.3831 -0.5964 18362TIP3 OH211659 7.320 2.575 2.157 0.3366 0.0549 0.4007 18362TIP3 H111660 7.292 2.588 2.066 -0.6606 -0.1604 0.6665 18362TIP3 H211661 7.250 2.522 2.196 2.1514 -2.4070 0.5187 18363TIP3 OH211662 1.023 5.578 3.409 0.0031 -0.0627 -0.0991 18363TIP3 H111663 0.944 5.540 3.447 -0.9441 0.4574 -1.4466 18363TIP3 H211664 1.084 5.505 3.401 -0.8063 -0.7435 -0.1836 18364TIP3 OH211665 7.580 7.478 0.750 -0.5391 0.1106 -0.2227 18364TIP3 H111666 7.661 7.433 0.772 -0.5848 0.3533 0.4584 18364TIP3 H211667 7.519 7.454 0.819 -1.2554 -0.5868 -1.0748 18365TIP3 OH211668 9.631 7.929 11.404 0.8812 -0.0936 0.1461 18365TIP3 H111669 9.663 7.865 11.340 -1.7549 0.2365 -1.6779 18365TIP3 H211670 9.621 8.010 11.354 -2.2760 -0.0986 0.5856 18366TIP3 OH211671 0.425 2.308 12.446 -0.2911 -0.1954 0.9799 18366TIP3 H111672 0.514 2.311 12.483 -0.0759 -1.1352 0.5742 18366TIP3 H211673 0.401 2.399 12.435 0.8825 0.0814 0.5102 18367TIP3 OH211674 6.011 3.871 4.201 0.0290 0.6608 -0.4580 18367TIP3 H111675 5.932 3.924 4.194 0.2081 0.8127 -1.6384 18367TIP3 H211676 6.004 3.809 4.128 1.0770 0.8031 -0.6993 18368TIP3 OH211677 5.281 3.446 3.956 -0.1969 0.1887 -0.3850 18368TIP3 H111678 5.223 3.398 3.898 -0.8546 1.7836 -1.1253 18368TIP3 H211679 5.359 3.463 3.904 -0.8975 1.8578 -0.9571 18369TIP3 OH211680 2.993 10.798 2.225 -0.3569 -0.4894 0.4138 18369TIP3 H111681 2.958 10.709 2.227 -1.5632 -0.0341 0.9190 18369TIP3 H211682 2.918 10.852 2.202 0.3935 0.3880 -0.0204 18370TIP3 OH211683 9.464 0.850 12.600 -0.0630 -0.6037 -0.1565 18370TIP3 H111684 9.508 0.779 12.555 -0.3889 -0.4778 -0.6777 18370TIP3 H211685 9.523 0.925 12.591 -0.6484 -0.2719 -1.3848 18371TIP3 OH211686 5.303 4.827 1.324 0.1618 -0.2910 0.0091 18371TIP3 H111687 5.225 4.789 1.366 -0.6030 1.2364 0.0479 18371TIP3 H211688 5.345 4.753 1.281 -0.2914 -1.5000 1.5356 18372TIP3 OH211689 7.800 8.582 0.694 -0.0828 0.2185 0.2558 18372TIP3 H111690 7.848 8.626 0.624 -1.0771 1.8219 0.5174 18372TIP3 H211691 7.761 8.654 0.744 -2.3400 -0.9627 0.3246 18373TIP3 OH211692 10.719 4.547 8.128 -0.4488 -0.4995 -0.2856 18373TIP3 H111693 10.626 4.552 8.104 -0.9496 0.2848 1.6118 18373TIP3 H211694 10.765 4.581 8.052 -1.8613 1.0676 -0.5012 18374TIP3 OH211695 10.994 11.505 3.485 -0.0857 -0.3592 0.5662 18374TIP3 H111696 11.089 11.496 3.484 0.1657 1.5730 1.9302 18374TIP3 H211697 10.979 11.599 3.477 -1.8979 -0.6231 0.4936 18375TIP3 OH211698 10.589 1.698 4.458 -0.2863 0.2123 -0.3806 18375TIP3 H111699 10.646 1.720 4.384 2.4052 3.2847 2.2993 18375TIP3 H211700 10.623 1.615 4.491 0.5534 0.3998 -0.7501 18376TIP3 OH211701 9.369 8.169 11.500 -0.7250 0.6615 -0.2914 18376TIP3 H111702 9.389 8.261 11.484 -0.3201 0.4494 -1.0694 18376TIP3 H211703 9.410 8.149 11.584 0.1519 0.9023 -0.6496 18377TIP3 OH211704 4.760 5.609 2.139 -0.2294 -0.0537 0.1561 18377TIP3 H111705 4.715 5.605 2.055 1.0486 -1.0025 -0.5066 18377TIP3 H211706 4.799 5.696 2.141 -2.5902 1.0897 1.0684 18378TIP3 OH211707 7.137 0.091 9.259 -0.4272 0.1642 0.2607 18378TIP3 H111708 7.110 0.183 9.264 -0.5748 0.1204 0.2930 18378TIP3 H211709 7.132 0.070 9.166 -2.6058 -0.4487 0.4538 18379TIP3 OH211710 4.061 6.071 3.959 -0.5708 -0.0100 0.1455 18379TIP3 H111711 3.997 6.117 4.013 0.3844 0.3160 1.0383 18379TIP3 H211712 4.143 6.079 4.008 0.3953 0.5300 -1.4883 18380TIP3 OH211713 3.302 2.579 12.372 -0.4868 0.5058 -0.1661 18380TIP3 H111714 3.299 2.637 12.447 0.4708 0.6217 -0.1965 18380TIP3 H211715 3.238 2.614 12.310 -0.9145 0.7031 0.3918 18381TIP3 OH211716 3.188 8.544 2.222 0.6723 0.3585 -0.5848 18381TIP3 H111717 3.274 8.503 2.219 0.8936 0.5115 1.8622 18381TIP3 H211718 3.200 8.622 2.276 -1.2922 -0.5711 1.3772 18382TIP3 OH211719 7.437 5.536 10.436 0.1612 0.1944 0.3731 18382TIP3 H111720 7.507 5.513 10.375 -0.7944 -1.5513 -0.1256 18382TIP3 H211721 7.474 5.521 10.522 0.4866 -0.4842 0.1178 18383TIP3 OH211722 8.652 2.453 8.885 -0.2822 0.1973 0.4806 18383TIP3 H111723 8.594 2.378 8.875 -0.1518 -0.0101 1.2002 18383TIP3 H211724 8.736 2.415 8.913 -0.2048 0.5990 0.8048 18384TIP3 OH211725 11.606 5.113 1.983 0.3836 -0.5099 0.1498 18384TIP3 H111726 11.539 5.090 2.047 -0.9100 1.9518 -0.2204 18384TIP3 H211727 11.687 5.119 2.034 -0.1143 -1.2193 1.0407 18385TIP3 OH211728 3.395 6.473 2.437 0.1577 -0.0487 0.3976 18385TIP3 H111729 3.329 6.404 2.443 -1.1443 0.9122 -1.5800 18385TIP3 H211730 3.474 6.427 2.407 -0.3645 -0.8668 0.2261 18386TIP3 OH211731 7.485 4.520 11.868 -0.1441 -0.4383 -0.5274 18386TIP3 H111732 7.520 4.490 11.951 -0.7857 -1.0436 -0.4694 18386TIP3 H211733 7.423 4.589 11.892 1.3701 1.0311 -0.6640 18387TIP3 OH211734 10.368 6.186 11.966 0.0709 0.5107 -0.4040 18387TIP3 H111735 10.415 6.228 11.894 0.0831 1.0954 -0.0594 18387TIP3 H211736 10.331 6.259 12.016 -1.1173 0.0747 -0.6050 18388TIP3 OH211737 10.868 8.775 2.429 0.6168 0.5043 0.6789 18388TIP3 H111738 10.797 8.714 2.449 0.5285 -0.0797 -1.2107 18388TIP3 H211739 10.862 8.842 2.497 -0.6107 -0.4831 1.5860 18389TIP3 OH211740 11.638 4.641 4.411 0.4511 -0.7313 -0.6524 18389TIP3 H111741 11.678 4.713 4.460 0.0552 -2.2987 2.2310 18389TIP3 H211742 11.706 4.574 4.407 0.4678 -0.6472 -2.3358 18390TIP3 OH211743 8.833 7.236 0.787 0.5021 0.3923 -1.0170 18390TIP3 H111744 8.831 7.188 0.705 -1.8228 -0.1283 -0.6984 18390TIP3 H211745 8.800 7.323 0.765 -2.8999 -0.5792 -0.2141 18391TIP3 OH211746 4.958 5.678 2.508 0.5390 0.4166 0.1751 18391TIP3 H111747 4.970 5.597 2.557 -0.4553 -0.3411 -0.7912 18391TIP3 H211748 4.992 5.659 2.420 0.9258 1.2709 0.1259 18392TIP3 OH211749 7.473 3.942 1.869 0.3401 0.3164 0.6832 18392TIP3 H111750 7.554 3.915 1.825 0.0970 1.0018 -0.2197 18392TIP3 H211751 7.422 3.861 1.876 0.7892 0.0178 0.5878 18393TIP3 OH211752 0.089 7.671 11.032 0.4456 -0.1485 0.0284 18393TIP3 H111753 0.071 7.582 11.061 -0.5067 -0.5711 -1.6844 18393TIP3 H211754 0.181 7.670 11.006 0.2128 -0.9319 -0.8476 18394TIP3 OH211755 6.105 9.092 3.711 -0.0141 -0.1515 0.6565 18394TIP3 H111756 6.088 9.018 3.769 2.8191 0.6657 2.7643 18394TIP3 H211757 6.190 9.071 3.671 -0.4394 0.7712 -0.8018 18395TIP3 OH211758 7.989 8.566 1.916 0.5404 -0.0225 0.1545 18395TIP3 H111759 8.056 8.571 1.984 1.7825 2.6112 -1.1469 18395TIP3 H211760 7.907 8.584 1.962 1.4338 2.3852 0.9490 18396TIP3 OH211761 1.499 0.211 1.948 0.3550 -0.3620 0.0766 18396TIP3 H111762 1.404 0.204 1.958 0.5484 -0.9847 2.1097 18396TIP3 H211763 1.523 0.284 2.005 1.1312 -0.4657 -0.1116 18397TIP3 OH211764 9.143 5.844 9.940 -0.6460 0.5046 -0.7075 18397TIP3 H111765 9.048 5.847 9.942 -0.6360 1.6573 -1.3908 18397TIP3 H211766 9.164 5.778 9.874 -0.9387 -1.3423 0.9633 18398TIP3 OH211767 3.250 11.447 1.049 -0.2146 -0.1147 -0.5315 18398TIP3 H111768 3.201 11.414 0.974 0.6926 0.7268 -1.5414 18398TIP3 H211769 3.212 11.533 1.068 -0.8163 -0.5670 0.3562 18399TIP3 OH211770 10.590 5.676 0.512 0.0774 0.4926 0.1824 18399TIP3 H111771 10.649 5.674 0.588 0.8613 -1.6167 -0.4008 18399TIP3 H211772 10.647 5.698 0.438 0.1746 -1.3879 -0.3609 18400TIP3 OH211773 2.236 8.649 12.335 0.2399 -0.2798 0.1940 18400TIP3 H111774 2.252 8.556 12.321 -1.5584 -0.7681 1.1411 18400TIP3 H211775 2.319 8.683 12.370 0.5157 -1.8233 1.1169 18401TIP3 OH211776 11.708 7.119 9.725 0.2149 0.4342 0.3093 18401TIP3 H111777 11.615 7.139 9.725 0.5768 2.3536 -0.7485 18401TIP3 H211778 11.744 7.168 9.799 0.6263 1.1061 -0.3216 18402TIP3 OH211779 7.050 11.804 1.008 -0.5850 0.3282 -0.3817 18402TIP3 H111780 6.963 11.764 0.996 -0.9523 0.7678 0.6509 18402TIP3 H211781 7.095 11.744 1.067 0.2054 -0.4228 -1.6987 18403TIP3 OH211782 6.753 9.788 10.870 -0.1509 -0.2584 0.0071 18403TIP3 H111783 6.675 9.829 10.834 -0.4021 2.7106 3.3164 18403TIP3 H211784 6.826 9.834 10.828 -0.3553 0.6605 0.6254 18404TIP3 OH211785 2.354 5.690 9.601 0.3197 0.1905 0.2350 18404TIP3 H111786 2.281 5.752 9.591 -2.0521 -2.7470 -2.9778 18404TIP3 H211787 2.420 5.722 9.539 -0.9209 -0.4215 -1.4682 18405TIP3 OH211788 8.418 6.498 11.389 -0.0756 0.2428 0.2163 18405TIP3 H111789 8.464 6.548 11.321 -0.1548 0.3119 0.2139 18405TIP3 H211790 8.348 6.453 11.342 0.2263 -0.1737 0.1534 18406TIP3 OH211791 2.366 0.397 12.420 0.2010 0.5747 0.6638 18406TIP3 H111792 2.389 0.339 12.492 2.3238 -0.6261 -0.8622 18406TIP3 H211793 2.438 0.460 12.416 -0.2065 1.0198 -0.0136 18407TIP3 OH211794 4.599 5.920 3.414 -0.2987 -0.5203 -0.0567 18407TIP3 H111795 4.567 5.830 3.404 2.2370 -1.9657 3.1087 18407TIP3 H211796 4.545 5.957 3.483 -1.0947 0.3298 -1.1026 18408TIP3 OH211797 1.684 3.716 8.720 0.0389 -0.3297 0.2084 18408TIP3 H111798 1.645 3.715 8.633 0.2973 0.7146 0.0630 18408TIP3 H211799 1.721 3.804 8.729 0.8869 -0.7426 0.9893 18409TIP3 OH211800 10.657 11.894 12.705 0.1424 -0.5054 0.3577 18409TIP3 H111801 10.581 11.873 12.760 0.2678 -0.5796 0.5036 18409TIP3 H211802 10.722 11.927 12.766 -0.0093 0.2121 0.1451 18410TIP3 OH211803 0.068 8.241 3.324 -0.1542 -0.3343 0.2835 18410TIP3 H111804 0.147 8.189 3.339 -0.8543 -1.2608 0.8972 18410TIP3 H211805 0.088 8.327 3.363 0.4607 -0.6271 0.6236 18411TIP3 OH211806 11.349 4.976 11.852 0.4390 0.1360 -0.4575 18411TIP3 H111807 11.438 5.011 11.848 1.3968 -2.1989 -2.4379 18411TIP3 H211808 11.317 4.982 11.762 -1.0552 0.0804 0.0460 18412TIP3 OH211809 0.824 11.428 12.623 0.2014 -0.3760 -0.2033 18412TIP3 H111810 0.845 11.349 12.673 -0.7728 0.9854 2.6064 18412TIP3 H211811 0.754 11.401 12.564 -0.0277 -1.6810 0.6071 18413TIP3 OH211812 5.511 5.510 11.809 0.3801 -0.3434 -0.3526 18413TIP3 H111813 5.554 5.593 11.833 -0.6846 -0.2183 1.2340 18413TIP3 H211814 5.427 5.513 11.853 -0.4467 -1.4940 -1.7698 18414TIP3 OH211815 4.784 5.047 0.152 0.7030 0.0425 0.0579 18414TIP3 H111816 4.767 4.958 0.120 0.7236 0.3116 -0.7467 18414TIP3 H211817 4.871 5.043 0.190 0.4736 -0.4122 0.5497 18415TIP3 OH211818 9.804 4.604 3.829 0.7865 0.2815 0.0995 18415TIP3 H111819 9.879 4.562 3.786 0.2893 0.0594 -0.5792 18415TIP3 H211820 9.784 4.680 3.774 -0.6535 -0.7100 -0.8551 18416TIP3 OH211821 6.727 5.668 2.212 0.3762 0.7323 0.4771 18416TIP3 H111822 6.642 5.674 2.168 0.6615 1.1412 -0.0335 18416TIP3 H211823 6.706 5.634 2.299 -0.2642 0.4356 0.2192 18417TIP3 OH211824 10.777 7.621 5.290 0.0790 -0.3533 0.3217 18417TIP3 H111825 10.841 7.664 5.234 0.0460 1.8421 1.8306 18417TIP3 H211826 10.789 7.527 5.273 3.0033 0.0099 -0.1808 18418TIP3 OH211827 4.997 8.044 3.563 -0.1135 -0.6028 0.3977 18418TIP3 H111828 5.092 8.056 3.567 -0.3752 1.9182 0.2281 18418TIP3 H211829 4.980 8.020 3.472 0.1416 1.7001 -0.3060 18419TIP3 OH211830 0.546 0.566 12.374 0.5259 -0.5826 -0.0355 18419TIP3 H111831 0.571 0.544 12.464 -0.5446 0.5551 0.5877 18419TIP3 H211832 0.501 0.488 12.342 -1.8079 -0.0071 1.5534 18420TIP3 OH211833 3.223 3.389 2.081 0.3873 0.3036 -0.1882 18420TIP3 H111834 3.225 3.396 1.985 0.4646 2.1916 -0.0830 18420TIP3 H211835 3.195 3.475 2.111 0.1200 -0.3271 1.5005 18421TIP3 OH211836 9.304 10.628 9.015 0.4189 -0.8525 -0.8201 18421TIP3 H111837 9.385 10.677 9.027 -0.0585 -0.0367 -0.9031 18421TIP3 H211838 9.311 10.592 8.926 1.4265 -2.2042 -0.2367 18422TIP3 OH211839 7.370 8.247 0.250 -0.5641 -0.0320 0.4889 18422TIP3 H111840 7.446 8.259 0.193 -0.7672 -1.5327 -0.1439 18422TIP3 H211841 7.303 8.209 0.193 -1.3461 0.0221 1.3499 18423TIP3 OH211842 11.021 1.782 4.118 0.0098 0.3324 0.1611 18423TIP3 H111843 10.952 1.715 4.120 -0.1399 0.4758 -0.0570 18423TIP3 H211844 11.074 1.765 4.196 -0.0449 -0.0206 0.1221 18424TIP3 OH211845 2.110 1.018 3.935 0.4554 0.6591 0.5146 18424TIP3 H111846 2.048 1.022 4.008 -1.8344 0.2417 -1.2922 18424TIP3 H211847 2.174 1.086 3.954 -1.2452 1.9618 1.9076 18425TIP3 OH211848 8.848 2.628 3.336 0.4296 -0.3245 -0.0534 18425TIP3 H111849 8.845 2.672 3.421 0.8090 -0.6824 0.1493 18425TIP3 H211850 8.763 2.648 3.296 0.3759 0.1155 0.2726 18426TIP3 OH211851 11.655 0.151 11.309 0.1303 -0.1519 0.5109 18426TIP3 H111852 11.723 0.120 11.369 -1.6225 -2.3310 1.5406 18426TIP3 H211853 11.635 0.240 11.339 0.4792 -0.5729 2.0821 18427TIP3 OH211854 11.248 3.129 5.151 -0.8930 0.1873 0.3931 18427TIP3 H111855 11.206 3.210 5.180 2.2318 2.1437 -0.1687 18427TIP3 H211856 11.211 3.113 5.064 -0.5246 1.8394 -0.0956 18428TIP3 OH211857 10.605 2.871 3.286 -0.6771 -0.4942 -0.1786 18428TIP3 H111858 10.566 2.949 3.247 -0.5532 -0.3324 0.0210 18428TIP3 H211859 10.647 2.827 3.212 -0.4625 -0.1998 -0.2340 18429TIP3 OH211860 5.800 9.910 10.474 0.8858 -0.0704 -0.4980 18429TIP3 H111861 5.809 10.004 10.485 -0.4914 0.0589 -0.1752 18429TIP3 H211862 5.770 9.879 10.560 0.9433 -0.7402 -0.7140 18430TIP3 OH211863 10.131 3.087 9.823 0.1356 -0.0687 -0.0751 18430TIP3 H111864 10.217 3.044 9.820 0.6955 0.8486 1.2131 18430TIP3 H211865 10.115 3.100 9.917 -0.8205 0.9014 -0.3509 18431TIP3 OH211866 8.169 9.083 9.022 -0.3135 0.8775 -0.2447 18431TIP3 H111867 8.113 9.074 9.099 1.0367 1.6301 0.8843 18431TIP3 H211868 8.131 9.156 8.973 -1.2151 0.3607 -0.3302 18432TIP3 OH211869 11.858 8.133 9.792 -0.6401 -0.3033 -0.1604 18432TIP3 H111870 11.850 8.215 9.840 -1.2310 0.0622 -0.8789 18432TIP3 H211871 11.952 8.112 9.796 -0.8654 -1.2495 2.7174 18433TIP3 OH211872 11.769 7.164 11.738 0.8376 -0.2918 0.2264 18433TIP3 H111873 11.825 7.111 11.681 -1.2281 -1.9095 -0.3924 18433TIP3 H211874 11.776 7.122 11.824 0.3054 -0.7168 0.0646 18434TIP3 OH211875 1.669 3.400 4.359 0.1246 0.3096 0.1261 18434TIP3 H111876 1.607 3.457 4.405 -1.7399 -2.2498 1.0348 18434TIP3 H211877 1.746 3.397 4.415 -0.9369 -0.3762 1.6093 18435TIP3 OH211878 7.408 11.283 0.893 0.1681 0.5266 -0.0398 18435TIP3 H111879 7.476 11.271 0.828 -0.6149 -2.4111 -0.4767 18435TIP3 H211880 7.405 11.200 0.941 0.4951 2.3969 3.6328 18436TIP3 OH211881 9.171 8.133 8.202 0.3568 0.3739 0.2545 18436TIP3 H111882 9.199 8.051 8.163 -1.5182 0.2206 -0.8987 18436TIP3 H211883 9.170 8.196 8.129 -1.3053 0.5748 0.3993 18437TIP3 OH211884 5.647 11.560 1.036 -0.3045 -0.8868 0.7160 18437TIP3 H111885 5.660 11.488 0.975 -0.3252 -1.7509 1.6963 18437TIP3 H211886 5.678 11.527 1.120 2.3529 1.2155 0.7029 18438TIP3 OH211887 5.818 0.411 0.537 -0.2676 0.0552 0.8775 18438TIP3 H111888 5.781 0.405 0.449 -0.9566 -1.4847 1.2422 18438TIP3 H211889 5.913 0.416 0.522 -0.4054 0.3578 0.0360 18439TIP3 OH211890 6.613 3.865 9.528 0.0542 0.4270 0.6515 18439TIP3 H111891 6.609 3.873 9.433 -0.1376 -2.2434 0.3492 18439TIP3 H211892 6.545 3.802 9.550 2.1647 -1.5164 2.1484 18440TIP3 OH211893 9.157 9.368 12.470 0.2792 -0.3143 0.0526 18440TIP3 H111894 9.111 9.424 12.408 1.5528 0.0325 -0.6012 18440TIP3 H211895 9.232 9.335 12.422 0.1160 -1.7772 0.7571 18441TIP3 OH211896 3.129 3.129 2.222 0.7232 0.0155 -0.1968 18441TIP3 H111897 3.103 3.211 2.182 0.3510 -0.1308 -0.2544 18441TIP3 H211898 3.054 3.071 2.211 0.7932 -0.1780 0.2859 18442TIP3 OH211899 3.783 11.028 9.461 0.3201 0.0282 -0.1778 18442TIP3 H111900 3.725 10.952 9.454 1.0408 -0.6354 0.7982 18442TIP3 H211901 3.729 11.096 9.503 -0.3292 0.0768 -1.0605 18443TIP3 OH211902 0.295 7.188 12.213 0.7279 0.1498 0.1316 18443TIP3 H111903 0.374 7.172 12.263 0.7635 -0.3340 -0.0679 18443TIP3 H211904 0.226 7.142 12.261 1.1736 -2.4823 -1.5101 18444TIP3 OH211905 10.657 6.971 11.675 0.0823 -0.1640 0.4425 18444TIP3 H111906 10.585 6.962 11.612 0.4745 -2.9006 0.2686 18444TIP3 H211907 10.625 6.929 11.755 0.9694 -0.0778 0.8544 18445TIP3 OH211908 0.230 1.375 7.898 -0.1134 -0.2623 -0.1604 18445TIP3 H111909 0.184 1.291 7.887 1.5206 -1.1326 -0.6176 18445TIP3 H211910 0.161 1.441 7.892 -1.6641 -1.6094 1.5515 18446TIP3 OH211911 11.358 2.599 11.475 -0.1979 -0.2028 0.5452 18446TIP3 H111912 11.339 2.675 11.530 0.4797 -0.0802 0.6283 18446TIP3 H211913 11.441 2.622 11.431 -1.5317 0.4462 -1.8407 18447TIP3 OH211914 9.585 6.887 9.704 -0.3780 0.8407 0.3154 18447TIP3 H111915 9.524 6.949 9.665 0.3441 0.1604 -2.0912 18447TIP3 H211916 9.607 6.827 9.633 1.0358 -0.5458 1.8229 18448TIP3 OH211917 9.010 0.684 11.162 -0.2446 0.0845 -0.5377 18448TIP3 H111918 9.043 0.644 11.082 1.7575 -0.0808 0.3193 18448TIP3 H211919 8.960 0.760 11.132 -1.2485 -1.0875 -2.0003 18449TIP3 OH211920 7.547 10.132 3.440 0.0692 -0.0825 0.5251 18449TIP3 H111921 7.539 10.220 3.404 0.8219 -0.3090 -0.2210 18449TIP3 H211922 7.639 10.123 3.463 0.3247 -1.1840 -0.7940 18450TIP3 OH211923 8.823 11.528 10.597 0.6395 0.5863 0.3935 18450TIP3 H111924 8.741 11.506 10.642 0.9793 0.5987 1.0293 18450TIP3 H211925 8.795 11.560 10.511 0.0666 -1.2011 -0.1288 18451TIP3 OH211926 3.090 8.253 4.548 -0.1553 0.2692 -0.6089 18451TIP3 H111927 3.114 8.162 4.530 -0.7053 0.1969 -1.0154 18451TIP3 H211928 3.006 8.265 4.503 -0.7594 0.5845 0.5599 18452TIP3 OH211929 5.407 1.898 9.118 0.0343 -0.3521 -0.4483 18452TIP3 H111930 5.432 1.936 9.034 -1.2867 0.6071 -0.4419 18452TIP3 H211931 5.373 1.811 9.097 1.8134 -1.0473 -0.6187 18453TIP3 OH211932 1.965 3.019 12.486 0.2221 -0.4072 -0.1556 18453TIP3 H111933 1.996 2.961 12.417 0.2481 -0.2525 -0.2754 18453TIP3 H211934 1.892 3.067 12.446 0.6496 0.1456 -0.2871 18454TIP3 OH211935 3.892 11.328 9.656 0.4094 0.0563 0.5012 18454TIP3 H111936 3.958 11.264 9.680 0.6040 0.3720 0.8305 18454TIP3 H211937 3.938 11.412 9.655 0.1918 0.1753 -0.0667 18455TIP3 OH211938 6.106 1.416 4.462 -0.4319 -0.5596 -0.2287 18455TIP3 H111939 6.110 1.391 4.554 -1.0074 -0.9976 -0.3138 18455TIP3 H211940 6.043 1.355 4.423 -0.7758 0.1052 -0.7498 18456TIP3 OH211941 4.926 2.365 0.706 0.1963 -0.8219 0.3978 18456TIP3 H111942 4.987 2.291 0.700 0.3857 -0.5721 -1.5776 18456TIP3 H211943 4.932 2.408 0.620 -3.1432 -1.1248 -0.1306 18457TIP3 OH211944 9.591 4.480 11.017 -0.0756 -0.1101 0.6090 18457TIP3 H111945 9.539 4.557 10.994 0.7439 0.9241 2.0301 18457TIP3 H211946 9.572 4.465 11.110 1.6598 -0.0688 1.0152 18458TIP3 OH211947 3.860 5.457 12.605 -0.1893 -0.0383 0.3802 18458TIP3 H111948 3.848 5.406 12.686 -0.6077 -2.7892 -1.2910 18458TIP3 H211949 3.809 5.409 12.540 0.9145 1.5541 -1.7362 18459TIP3 OH211950 3.845 1.361 11.844 0.1789 -0.1960 0.2498 18459TIP3 H111951 3.824 1.366 11.938 1.0979 -0.1312 0.4648 18459TIP3 H211952 3.932 1.320 11.842 0.8499 1.1843 -0.4871 18460TIP3 OH211953 1.304 11.697 2.041 -0.0255 0.2295 0.1701 18460TIP3 H111954 1.360 11.741 1.977 0.7764 -0.0794 0.6498 18460TIP3 H211955 1.254 11.634 1.989 1.2168 -0.5992 -0.0474 18461TIP3 OH211956 9.330 11.795 3.076 -0.4305 0.6508 -0.2585 18461TIP3 H111957 9.298 11.802 3.166 -1.5166 1.2970 -0.6755 18461TIP3 H211958 9.369 11.708 3.071 0.7373 1.0454 1.1658 18462TIP3 OH211959 2.690 1.536 1.762 -0.0977 0.3202 0.0251 18462TIP3 H111960 2.743 1.556 1.685 0.1906 0.0811 0.1606 18462TIP3 H211961 2.699 1.442 1.774 1.1092 0.5612 1.2601 18463TIP3 OH211962 7.084 2.158 3.370 0.4398 -0.1052 0.2337 18463TIP3 H111963 7.116 2.090 3.429 0.6260 0.3742 0.6987 18463TIP3 H211964 7.023 2.209 3.423 2.2514 1.6744 0.7212 18464TIP3 OH211965 5.204 2.994 4.055 -0.8055 -0.5329 -0.0139 18464TIP3 H111966 5.171 3.080 4.081 -0.1315 -0.2904 0.0710 18464TIP3 H211967 5.299 3.002 4.061 -0.6954 -1.0161 -0.8485 18465TIP3 OH211968 2.658 2.220 4.096 -0.2581 -0.0560 0.4118 18465TIP3 H111969 2.662 2.155 4.167 3.1403 -1.4912 -0.8545 18465TIP3 H211970 2.737 2.273 4.108 -0.1799 0.3718 -1.6153 18466TIP3 OH211971 7.598 4.029 2.132 0.3342 0.0958 0.6217 18466TIP3 H111972 7.598 4.123 2.152 -0.4540 0.0861 0.7211 18466TIP3 H211973 7.658 4.020 2.058 1.3054 0.5089 1.3290 18467TIP3 OH211974 1.204 3.477 12.507 0.5482 0.4107 0.5140 18467TIP3 H111975 1.190 3.512 12.594 -0.5216 1.1492 0.0566 18467TIP3 H211976 1.256 3.543 12.462 0.6426 0.2727 0.4180 18468TIP3 OH211977 2.354 6.456 10.003 0.0721 0.5198 0.8129 18468TIP3 H111978 2.324 6.372 10.037 2.5537 -0.5282 0.6222 18468TIP3 H211979 2.306 6.521 10.055 -3.2466 -0.8946 -0.2350 18469TIP3 OH211980 8.078 11.551 9.676 0.4581 0.2224 0.0893 18469TIP3 H111981 8.058 11.643 9.660 -0.2970 -0.2843 -2.2517 18469TIP3 H211982 8.022 11.503 9.616 0.7610 -1.7992 1.3277 18470TIP3 OH211983 1.942 3.699 1.659 0.4059 0.4054 -0.2021 18470TIP3 H111984 2.001 3.696 1.735 -0.7881 4.1883 1.1100 18470TIP3 H211985 1.865 3.650 1.687 1.0334 -0.5257 -0.0680 18471TIP3 OH211986 7.476 0.244 3.756 0.4291 0.3161 -0.2135 18471TIP3 H111987 7.559 0.198 3.772 2.2779 3.8216 1.4240 18471TIP3 H211988 7.437 0.253 3.843 -0.1213 1.3310 -0.5495 18472TIP3 OH211989 6.823 1.604 9.415 -0.3343 -0.2689 0.1093 18472TIP3 H111990 6.830 1.535 9.481 2.6445 0.5348 0.7951 18472TIP3 H211991 6.839 1.685 9.464 0.2096 0.5121 -1.3233 18473TIP3 OH211992 9.635 9.662 11.959 0.0540 0.2911 0.0054 18473TIP3 H111993 9.662 9.601 12.028 -0.1045 -0.2467 -0.3975 18473TIP3 H211994 9.638 9.748 12.000 1.8831 0.2104 0.1494 18474TIP3 OH211995 3.349 0.129 8.736 -0.3437 0.1205 0.6333 18474TIP3 H111996 3.338 0.042 8.774 -2.1678 -0.0234 -0.1078 18474TIP3 H211997 3.266 0.173 8.754 -1.3323 0.0631 -2.9864 18475TIP3 OH211998 5.275 10.845 12.266 -0.2559 -0.4796 0.4086 18475TIP3 H111999 5.303 10.917 12.322 0.6376 -1.7973 1.7231 18475TIP3 H212000 5.228 10.888 12.194 1.0051 1.4643 0.6572 18476TIP3 OH212001 3.920 2.901 0.957 -0.0404 0.7501 0.6376 18476TIP3 H112002 3.866 2.858 1.023 -0.2253 -0.0002 0.0128 18476TIP3 H212003 3.930 2.836 0.888 0.8488 1.2267 0.2988 18477TIP3 OH212004 4.535 10.163 11.833 -0.0885 -0.0811 0.0422 18477TIP3 H112005 4.480 10.196 11.763 0.4542 -0.2606 -0.4821 18477TIP3 H212006 4.616 10.215 11.827 0.2181 -0.5430 0.1035 18478TIP3 OH212007 2.319 9.298 0.139 0.2365 -0.5322 0.3073 18478TIP3 H112008 2.267 9.296 0.218 -2.5889 -0.5369 -1.4196 18478TIP3 H212009 2.339 9.390 0.125 0.5144 -0.5069 0.8402 18479TIP3 OH212010 6.712 11.599 12.672 -0.3385 0.4034 -0.0053 18479TIP3 H112011 6.657 11.523 12.652 -0.2600 -0.1936 1.9032 18479TIP3 H212012 6.761 11.615 12.591 1.2141 -2.9219 0.1173 18480TIP3 OH212013 8.343 7.692 11.136 -0.0713 -0.2088 -0.0271 18480TIP3 H112014 8.336 7.690 11.040 2.1436 -0.2256 -0.2509 18480TIP3 H212015 8.269 7.640 11.166 0.8354 -2.8089 -1.8874 18481TIP3 OH212016 6.729 5.514 5.085 -0.2239 -0.7371 -0.3531 18481TIP3 H112017 6.771 5.459 5.151 -0.4981 -1.7795 -1.0266 18481TIP3 H212018 6.791 5.586 5.070 0.7416 -1.5593 -0.3927 18482TIP3 OH212019 5.850 6.189 8.767 -0.0994 0.3985 0.0016 18482TIP3 H112020 5.849 6.158 8.858 0.9377 -0.0291 -0.1235 18482TIP3 H212021 5.865 6.283 8.773 -2.4911 0.8306 0.3533 18483TIP3 OH212022 7.146 7.439 11.080 0.4195 -0.4570 0.1731 18483TIP3 H112023 7.089 7.387 11.137 1.1550 -1.5612 -0.0650 18483TIP3 H212024 7.234 7.403 11.095 0.8445 0.2851 -0.4916 18484TIP3 OH212025 6.607 1.946 3.301 -0.0016 -0.4758 -0.2274 18484TIP3 H112026 6.626 1.866 3.349 0.0203 0.8513 2.1502 18484TIP3 H212027 6.520 1.933 3.264 -1.5364 -0.3984 3.0501 18485TIP3 OH212028 3.106 8.109 3.130 -0.2651 -0.0873 -0.0557 18485TIP3 H112029 3.044 8.037 3.139 -0.8058 0.5190 1.2547 18485TIP3 H212030 3.164 8.081 3.059 -1.3904 -1.1229 -0.6144 18486TIP3 OH212031 6.512 5.904 3.100 -0.3824 -0.0976 0.0594 18486TIP3 H112032 6.594 5.951 3.115 0.2937 0.3280 -3.7976 18486TIP3 H212033 6.530 5.815 3.130 0.2130 0.7642 2.4632 18487TIP3 OH212034 10.696 8.399 3.870 0.0148 0.3042 -0.1821 18487TIP3 H112035 10.731 8.354 3.793 1.6185 0.8766 0.1849 18487TIP3 H212036 10.642 8.469 3.834 -1.0050 -0.7407 -0.7565 18488TIP3 OH212037 6.533 9.505 2.085 0.1536 -0.5236 -0.0989 18488TIP3 H112038 6.611 9.450 2.089 0.2702 -0.2886 1.1820 18488TIP3 H212039 6.461 9.443 2.073 0.4827 -0.7727 -0.8439 18489TIP3 OH212040 11.183 3.655 10.939 -0.1124 0.5817 0.3668 18489TIP3 H112041 11.239 3.733 10.934 1.1346 -0.3324 -0.1239 18489TIP3 H212042 11.239 3.583 10.913 -1.3148 -0.4777 0.6308 18490TIP3 OH212043 6.200 2.359 11.213 0.2917 0.0830 -0.2731 18490TIP3 H112044 6.169 2.382 11.301 0.1425 2.0956 -0.8002 18490TIP3 H212045 6.181 2.436 11.160 -0.0333 -1.2517 -2.2022 18491TIP3 OH212046 10.083 8.193 10.005 0.3635 0.2722 -0.3410 18491TIP3 H112047 10.068 8.195 9.911 2.9258 -2.5592 -0.9650 18491TIP3 H212048 10.065 8.103 10.030 2.5378 0.2072 1.2827 18492TIP3 OH212049 5.542 7.952 9.547 -0.4348 0.6983 -1.0475 18492TIP3 H112050 5.459 7.988 9.517 -0.7292 0.0297 -1.0458 18492TIP3 H212051 5.593 8.029 9.575 -1.4368 1.0207 -0.0489 18493TIP3 OH212052 9.319 5.103 10.846 0.0355 -0.1812 -0.2542 18493TIP3 H112053 9.309 5.047 10.923 1.5044 0.7926 0.7103 18493TIP3 H212054 9.324 5.042 10.772 1.2660 -1.3295 0.7237 18494TIP3 OH212055 9.402 3.245 2.136 -0.0537 0.5901 0.8431 18494TIP3 H112056 9.362 3.305 2.199 -0.6584 -1.0002 2.0597 18494TIP3 H212057 9.376 3.158 2.167 0.1090 -0.2764 -1.3064 18495TIP3 OH212058 2.477 1.034 2.486 -0.0038 0.8036 -0.4513 18495TIP3 H112059 2.546 1.097 2.508 0.5059 -0.1907 0.9068 18495TIP3 H212060 2.419 1.034 2.562 0.6754 -1.2250 0.1302 18496TIP3 OH212061 0.901 7.629 10.860 0.0495 0.3178 0.3611 18496TIP3 H112062 0.920 7.722 10.866 -1.1098 0.5240 1.1745 18496TIP3 H212063 0.929 7.593 10.944 2.2833 -0.4580 -0.6280 18497TIP3 OH212064 5.408 2.858 4.371 0.2192 0.5342 0.3680 18497TIP3 H112065 5.372 2.939 4.336 0.1773 0.0841 -0.6625 18497TIP3 H212066 5.343 2.791 4.349 -0.0926 0.3172 1.8410 18498TIP3 OH212067 11.376 7.966 2.550 0.0513 0.0157 0.0481 18498TIP3 H112068 11.395 7.993 2.461 -1.8123 2.5617 0.3064 18498TIP3 H212069 11.326 7.884 2.540 -0.4103 0.4314 -1.2738 18499TIP3 OH212070 1.115 8.424 9.481 0.1964 -0.0462 -0.1974 18499TIP3 H112071 1.062 8.366 9.427 -1.0781 2.8432 -2.3261 18499TIP3 H212072 1.195 8.439 9.429 -0.6226 2.0022 -0.9804 18500TIP3 OH212073 8.288 5.789 12.893 0.3206 -0.4252 -0.0973 18500TIP3 H112074 8.351 5.821 12.829 0.3739 -0.7596 -0.2161 18500TIP3 H212075 8.275 5.697 12.870 -0.7362 -0.1920 -0.5085 18501TIP3 OH212076 0.636 5.589 1.715 0.2163 0.1813 0.1200 18501TIP3 H112077 0.545 5.592 1.687 -0.1237 1.5831 1.2435 18501TIP3 H212078 0.634 5.540 1.798 0.8349 -1.6720 -0.8956 18502TIP3 OH212079 1.186 8.879 11.735 0.1796 0.5909 -0.4235 18502TIP3 H112080 1.144 8.964 11.751 -1.0926 0.0584 -0.7965 18502TIP3 H212081 1.254 8.897 11.670 2.0074 1.8582 1.7109 18503TIP3 OH212082 11.547 0.354 0.114 0.0013 -0.6193 -0.3367 18503TIP3 H112083 11.612 0.387 0.175 -1.8264 -0.1009 1.4549 18503TIP3 H212084 11.509 0.432 0.075 0.4355 -0.9144 -1.3769 18504TIP3 OH212085 11.656 11.514 1.767 0.0590 0.7115 -0.7269 18504TIP3 H112086 11.577 11.493 1.716 0.2219 0.2608 -0.8038 18504TIP3 H212087 11.677 11.603 1.742 0.4035 0.3421 -1.8199 18505TIP3 OH212088 11.894 9.126 3.044 -0.5356 0.2337 -0.4184 18505TIP3 H112089 11.914 9.036 3.070 -3.1016 -0.0492 0.9379 18505TIP3 H212090 11.812 9.119 2.995 -0.2206 1.7470 -1.2171 18506TIP3 OH212091 10.250 9.403 9.786 0.1404 -0.5588 0.3316 18506TIP3 H112092 10.238 9.489 9.746 -0.4976 -1.7407 -2.2551 18506TIP3 H212093 10.342 9.381 9.771 0.1870 -0.5104 0.5536 18507TIP3 OH212094 0.780 4.761 11.320 -0.0861 1.0501 -0.7959 18507TIP3 H112095 0.687 4.752 11.301 -0.7743 1.4908 1.9207 18507TIP3 H212096 0.784 4.788 11.412 2.7522 -0.4026 -0.3492 18508TIP3 OH212097 7.435 11.946 3.182 -0.4355 -0.0114 -0.6162 18508TIP3 H112098 7.367 11.892 3.222 1.2590 0.5175 3.5405 18508TIP3 H212099 7.511 11.889 3.177 -0.3130 0.2623 -2.2445 18509TIP3 OH212100 6.452 9.004 3.187 -0.0451 0.0214 0.2014 18509TIP3 H112101 6.525 8.951 3.155 0.2958 1.3856 -1.4202 18509TIP3 H212102 6.399 9.022 3.110 -1.5707 -0.1064 1.1907 18510TIP3 OH212103 3.371 1.439 0.102 0.3372 0.6332 0.9848 18510TIP3 H112104 3.420 1.519 0.122 0.1175 0.3749 2.7512 18510TIP3 H212105 3.407 1.374 0.163 -0.0441 -0.3994 0.1262 18511TIP3 OH212106 0.640 10.807 12.495 -0.3368 0.4165 0.2935 18511TIP3 H112107 0.567 10.838 12.550 -0.7078 2.5169 -1.2593 18511TIP3 H212108 0.718 10.819 12.550 -0.8807 0.7482 1.0112 18512TIP3 OH212109 11.669 11.880 3.503 -0.2559 0.0914 -0.3219 18512TIP3 H112110 11.641 11.874 3.412 0.5674 2.4576 -0.8071 18512TIP3 H212111 11.594 11.848 3.554 -1.3930 0.3741 -1.7760 18513TIP3 OH212112 10.582 5.352 12.566 -0.3328 -0.0512 -0.3773 18513TIP3 H112113 10.588 5.321 12.476 0.4029 0.0004 -0.3518 18513TIP3 H212114 10.673 5.353 12.598 -0.6285 -0.5828 0.5385 18514TIP3 OH212115 3.201 6.284 11.369 0.4063 -0.4975 0.1598 18514TIP3 H112116 3.199 6.195 11.332 -1.2693 -0.9169 1.1103 18514TIP3 H212117 3.286 6.290 11.412 1.1858 -1.0533 -1.2518 18515TIP3 OH212118 8.949 8.459 11.085 0.4459 0.4966 0.2265 18515TIP3 H112119 8.902 8.538 11.055 -2.1242 -2.1736 -3.6268 18515TIP3 H212120 8.884 8.413 11.139 0.3100 -0.9088 -1.0773 18516TIP3 OH212121 8.923 8.679 12.353 0.6685 -0.0187 0.2453 18516TIP3 H112122 8.878 8.751 12.308 0.4686 0.6063 1.4114 18516TIP3 H212123 8.985 8.645 12.288 -0.2332 0.2623 -0.7962 18517TIP3 OH212124 0.716 3.375 11.442 0.0520 -0.2723 0.5567 18517TIP3 H112125 0.807 3.345 11.439 0.5564 1.2039 -1.8231 18517TIP3 H212126 0.670 3.319 11.379 -0.7577 -1.0569 1.7930 18518TIP3 OH212127 7.241 2.868 12.900 -0.3321 -0.4854 -0.1413 18518TIP3 H112128 7.329 2.838 12.921 0.2909 1.7150 0.7215 18518TIP3 H212129 7.240 2.960 12.928 -2.3612 0.0411 -1.6995 18519TIP3 OH212130 4.334 4.833 11.623 0.1084 0.7107 0.0212 18519TIP3 H112131 4.278 4.806 11.695 -1.6841 2.2944 -0.6912 18519TIP3 H212132 4.341 4.928 11.632 1.7896 0.6837 -0.5810 18520TIP3 OH212133 2.632 6.970 4.317 0.6788 0.5120 -0.0090 18520TIP3 H112134 2.672 7.003 4.237 1.1233 -3.0917 -1.4690 18520TIP3 H212135 2.705 6.939 4.370 0.2365 0.4322 0.5683 18521TIP3 OH212136 5.748 0.947 7.869 -0.7564 -0.2824 0.3842 18521TIP3 H112137 5.706 1.023 7.908 -0.3662 1.1729 -1.8620 18521TIP3 H212138 5.839 0.972 7.858 -0.9402 -0.4319 -1.8141 18522TIP3 OH212139 7.040 5.148 10.996 0.3271 0.1751 0.5066 18522TIP3 H112140 6.958 5.100 10.988 -0.3406 1.5078 -1.5719 18522TIP3 H212141 7.013 5.239 11.010 1.3094 1.0042 -2.3160 18523TIP3 OH212142 6.531 10.969 3.072 0.0467 -0.1061 0.0675 18523TIP3 H112143 6.590 11.040 3.045 -0.4618 0.3283 0.0777 18523TIP3 H212144 6.541 10.902 3.005 -0.6168 0.6329 -0.8002 18524TIP3 OH212145 4.273 6.693 3.471 0.0434 0.7267 -0.9140 18524TIP3 H112146 4.220 6.672 3.394 0.3985 1.1042 -1.2676 18524TIP3 H212147 4.362 6.703 3.437 0.3735 -0.0568 -0.2980 18525TIP3 OH212148 8.961 7.387 9.912 0.1757 -0.4963 -0.4967 18525TIP3 H112149 8.898 7.337 9.963 -0.0203 0.9846 0.7457 18525TIP3 H212150 9.036 7.327 9.902 0.1833 -0.8582 1.4529 18526TIP3 OH212151 2.409 0.788 2.920 -0.6520 -0.5504 0.5441 18526TIP3 H112152 2.468 0.821 2.988 0.1643 0.4429 -0.6010 18526TIP3 H212153 2.447 0.819 2.838 -1.6480 -1.6598 -0.3778 18527TIP3 OH212154 1.433 3.487 0.277 0.3007 0.6052 -0.1796 18527TIP3 H112155 1.515 3.519 0.240 0.2593 -0.5730 -1.3826 18527TIP3 H212156 1.453 3.397 0.303 -0.4527 0.4938 0.0210 18528TIP3 OH212157 5.874 1.854 11.230 0.0161 -0.4878 0.2209 18528TIP3 H112158 5.895 1.773 11.184 0.8759 -0.1454 -0.0148 18528TIP3 H212159 5.837 1.826 11.313 -2.4726 -1.1271 -1.0232 18529TIP3 OH212160 8.378 11.547 3.468 0.4189 -0.6352 0.1744 18529TIP3 H112161 8.295 11.564 3.423 0.5964 -0.4680 -0.0987 18529TIP3 H212162 8.375 11.454 3.491 -0.1013 -0.4928 0.7091 18530TIP3 OH212163 6.993 2.419 3.704 0.0157 0.0386 0.1501 18530TIP3 H112164 7.084 2.393 3.721 0.0976 -0.4481 -0.9674 18530TIP3 H212165 6.978 2.493 3.763 1.3137 0.4756 -0.0430 18531TIP3 OH212166 6.796 1.686 0.870 -0.1140 -0.0207 0.1758 18531TIP3 H112167 6.888 1.666 0.885 -0.0315 0.8426 0.9189 18531TIP3 H212168 6.759 1.693 0.958 -0.3074 2.1894 -0.0267 18532TIP3 OH212169 1.101 2.035 10.229 -0.0255 1.0363 0.3092 18532TIP3 H112170 1.076 1.967 10.167 -0.0667 -0.8167 2.2557 18532TIP3 H212171 1.197 2.027 10.235 -0.2248 -0.5681 2.3180 18533TIP3 OH212172 1.670 4.330 12.875 0.0107 0.6164 0.3375 18533TIP3 H112173 1.612 4.346 12.950 -0.3338 -0.6217 0.3627 18533TIP3 H212174 1.757 4.355 12.906 -0.3390 1.4273 0.6822 18534TIP3 OH212175 10.461 6.676 5.022 0.4731 0.0933 0.1554 18534TIP3 H112176 10.437 6.765 5.049 0.2024 0.7290 -1.9671 18534TIP3 H212177 10.379 6.640 4.987 1.2650 0.2476 -2.0019 18535TIP3 OH212178 0.502 0.554 3.913 0.1391 0.0267 -0.3460 18535TIP3 H112179 0.446 0.489 3.954 1.6579 -1.9680 -1.2296 18535TIP3 H212180 0.443 0.608 3.861 -1.2700 -0.0806 1.0836 18536TIP3 OH212181 9.851 11.172 10.520 0.0994 0.3913 0.4954 18536TIP3 H112182 9.846 11.114 10.596 1.1826 1.6896 1.6033 18536TIP3 H212183 9.799 11.248 10.544 -1.2155 -0.0044 -0.9018 18537TIP3 OH212184 7.641 7.178 1.348 0.0952 0.0537 0.3636 18537TIP3 H112185 7.601 7.143 1.268 0.6076 0.5958 -0.1426 18537TIP3 H212186 7.567 7.217 1.396 -0.1752 -0.0188 0.0140 18538TIP3 OH212187 6.022 5.356 0.838 0.1749 -0.2877 0.2089 18538TIP3 H112188 6.096 5.369 0.897 0.2643 2.1573 -0.3673 18538TIP3 H212189 6.061 5.318 0.759 0.5211 -0.6183 0.5293 18539TIP3 OH212190 3.190 4.213 2.436 0.2215 -0.5822 0.3646 18539TIP3 H112191 3.154 4.195 2.523 -1.7802 -1.7481 -0.6426 18539TIP3 H212192 3.141 4.288 2.405 0.5229 -0.5327 -0.0053 18540TIP3 OH212193 8.420 7.326 10.997 -0.1052 -0.0857 -0.1400 18540TIP3 H112194 8.484 7.277 11.048 -0.7223 -1.3791 -0.5557 18540TIP3 H212195 8.341 7.324 11.049 -0.6162 -1.0453 -0.9067 18541TIP3 OH212196 3.008 5.374 3.508 -0.0657 -0.3326 -0.4582 18541TIP3 H112197 3.064 5.416 3.573 0.6090 0.0246 -1.2611 18541TIP3 H212198 3.017 5.280 3.525 0.9913 -0.2959 -0.7422 18542TIP3 OH212199 3.273 9.050 3.749 0.2689 -0.0934 -0.2647 18542TIP3 H112200 3.365 9.031 3.730 0.9253 0.9731 1.5716 18542TIP3 H212201 3.235 9.074 3.665 1.2345 -2.1352 -1.3435 18543TIP3 OH212202 6.955 7.321 4.245 -0.0109 -0.4196 0.4049 18543TIP3 H112203 7.022 7.257 4.267 -0.9608 -2.1779 -1.4853 18543TIP3 H212204 6.946 7.375 4.323 1.1701 -2.2962 1.9053 18544TIP3 OH212205 9.339 1.014 10.291 -0.2614 -0.4957 -0.3449 18544TIP3 H112206 9.403 0.954 10.332 1.0107 1.4458 0.6916 18544TIP3 H212207 9.346 1.094 10.343 -2.3681 0.3528 -1.2868 18545TIP3 OH212208 8.210 10.556 8.000 0.0821 0.3904 -0.4439 18545TIP3 H112209 8.245 10.467 7.992 -0.3772 0.2595 -1.1269 18545TIP3 H212210 8.130 10.545 8.052 0.5267 0.5512 0.2925 18546TIP3 OH212211 3.968 1.230 0.035 0.1326 -0.0589 0.0947 18546TIP3 H112212 4.055 1.256 0.065 -0.4772 0.5287 1.4119 18546TIP3 H212213 3.915 1.226 0.114 -1.3160 0.6412 -0.7910 18547TIP3 OH212214 7.094 7.132 4.415 0.3573 0.5580 -0.3001 18547TIP3 H112215 7.169 7.159 4.467 -0.5506 1.3384 0.6274 18547TIP3 H212216 7.025 7.114 4.478 -0.2278 -0.2347 -1.1318 18548TIP3 OH212217 9.063 7.621 0.579 -0.0967 0.3242 -0.0922 18548TIP3 H112218 9.025 7.672 0.507 -0.6068 0.2484 0.1143 18548TIP3 H212219 9.145 7.665 0.599 1.8547 -1.6091 -3.0105 18549TIP3 OH212220 11.519 3.565 11.108 -1.1858 0.3292 0.4336 18549TIP3 H112221 11.471 3.609 11.178 0.0669 2.6506 -0.0599 18549TIP3 H212222 11.566 3.635 11.063 0.8803 -1.5259 -0.5111 18550TIP3 OH212223 3.616 3.923 0.953 -0.3090 -0.1791 0.4916 18550TIP3 H112224 3.644 3.977 1.027 -2.2954 0.6076 0.7145 18550TIP3 H212225 3.698 3.888 0.917 0.7767 0.1656 2.4675 18551TIP3 OH212226 2.555 0.178 2.124 -0.4266 0.0808 0.0098 18551TIP3 H112227 2.624 0.187 2.058 -0.2363 1.1383 0.3423 18551TIP3 H212228 2.539 0.084 2.128 0.2334 -0.0852 -0.8532 18552TIP3 OH212229 4.214 4.925 11.951 0.0093 0.2025 -0.2044 18552TIP3 H112230 4.296 4.968 11.975 0.7592 -1.3010 0.0213 18552TIP3 H212231 4.153 4.950 12.021 0.3591 1.0749 -0.2029 18553TIP3 OH212232 9.927 9.157 2.000 -0.0638 -0.5592 0.1092 18553TIP3 H112233 9.932 9.252 2.010 0.9180 -0.5371 -0.5107 18553TIP3 H212234 9.940 9.142 1.906 2.4934 -1.4597 0.5458 18554TIP3 OH212235 7.995 10.962 8.461 -0.3388 0.6947 0.0068 18554TIP3 H112236 7.952 11.031 8.410 -2.6212 -0.5857 0.0803 18554TIP3 H212237 8.005 11.000 8.548 -1.6522 0.9567 0.0696 18555TIP3 OH212238 6.348 1.279 8.537 0.2790 -0.3619 -0.3761 18555TIP3 H112239 6.284 1.245 8.474 -0.2279 -1.1628 0.5526 18555TIP3 H212240 6.433 1.250 8.502 -0.0350 -1.2788 -0.4071 18556TIP3 OH212241 1.144 2.718 2.912 0.1380 -0.1320 0.0114 18556TIP3 H112242 1.066 2.744 2.862 0.4376 -0.2637 -0.5281 18556TIP3 H212243 1.127 2.750 3.001 0.0052 0.9310 -0.3795 18557TIP3 OH212244 4.303 10.881 0.262 -0.2546 0.0805 -0.4418 18557TIP3 H112245 4.362 10.806 0.255 -1.0566 -0.7020 0.7573 18557TIP3 H212246 4.266 10.890 0.174 1.5621 0.5480 -1.2058 18558TIP3 OH212247 1.888 8.551 8.289 0.0204 0.3543 -0.1298 18558TIP3 H112248 1.868 8.553 8.383 0.9486 -0.2455 0.0966 18558TIP3 H212249 1.976 8.589 8.283 -0.2065 0.7879 -0.8136 18559TIP3 OH212250 1.495 11.792 10.216 0.0272 -0.2781 0.4420 18559TIP3 H112251 1.481 11.873 10.266 -0.4107 -0.4184 0.5481 18559TIP3 H212252 1.459 11.811 10.129 -1.3288 -0.8129 0.8668 18560TIP3 OH212253 5.391 9.310 10.342 -0.1474 0.4799 -0.0663 18560TIP3 H112254 5.301 9.330 10.314 -0.5312 -1.5958 -0.4435 18560TIP3 H212255 5.414 9.382 10.401 -1.6696 1.5949 -0.7692 18561TIP3 OH212256 7.578 7.204 8.619 -0.1027 -0.0173 -0.4399 18561TIP3 H112257 7.582 7.278 8.559 -1.0418 -0.3683 -0.9525 18561TIP3 H212258 7.520 7.141 8.576 -1.1202 -0.1204 0.9945 18562TIP3 OH212259 5.285 3.330 2.454 -0.5335 0.1051 -0.5230 18562TIP3 H112260 5.197 3.321 2.491 0.0814 1.5735 1.4774 18562TIP3 H212261 5.334 3.257 2.491 -0.3633 0.5767 0.2036 18563TIP3 OH212262 5.477 8.996 3.885 -0.3523 -0.1340 0.0814 18563TIP3 H112263 5.570 9.005 3.865 0.0374 -3.2186 -0.0242 18563TIP3 H212264 5.461 9.057 3.957 1.9928 -0.2317 0.7533 18564TIP3 OH212265 7.706 2.870 4.178 -0.3999 0.5732 -0.3238 18564TIP3 H112266 7.680 2.857 4.269 2.4049 -1.7179 0.2934 18564TIP3 H212267 7.752 2.790 4.155 -1.0881 1.0332 -3.8631 18565TIP3 OH212268 0.773 1.608 1.564 1.2291 -0.0280 0.3650 18565TIP3 H112269 0.743 1.518 1.577 0.8565 0.2581 1.6661 18565TIP3 H212270 0.844 1.601 1.501 0.9778 -1.1926 0.1850 18566TIP3 OH212271 3.606 4.707 12.397 0.6346 -0.2763 0.1387 18566TIP3 H112272 3.513 4.716 12.420 0.9174 -0.6295 1.5536 18566TIP3 H212273 3.606 4.685 12.304 -0.6710 0.3402 -0.0232 18567TIP3 OH212274 9.225 7.974 2.013 -0.0477 -0.2538 0.7712 18567TIP3 H112275 9.290 8.005 2.076 0.2802 -1.0613 0.8385 18567TIP3 H212276 9.275 7.922 1.950 -0.5470 -0.4114 0.5003 18568TIP3 OH212277 11.206 4.548 12.389 -0.3025 -0.3873 -0.0174 18568TIP3 H112278 11.155 4.491 12.447 -1.6038 1.9446 1.2972 18568TIP3 H212279 11.292 4.552 12.430 0.3355 -2.6247 -1.0314 18569TIP3 OH212280 10.678 1.544 1.907 0.1440 -0.6090 0.0939 18569TIP3 H112281 10.587 1.519 1.922 0.3126 -1.7906 -0.7371 18569TIP3 H212282 10.673 1.611 1.839 -0.1126 -0.6008 0.1203 18570TIP3 OH212283 11.629 1.979 1.790 -0.2364 0.4875 0.6689 18570TIP3 H112284 11.608 1.950 1.702 2.4667 -0.1850 0.1665 18570TIP3 H212285 11.601 1.907 1.846 -0.1964 0.0729 0.1613 18571TIP3 OH212286 9.510 3.979 9.021 0.0994 0.4616 -0.3561 18571TIP3 H112287 9.557 3.945 8.945 0.2721 -0.5791 0.2028 18571TIP3 H212288 9.495 3.903 9.077 1.8018 1.4778 1.6348 18572TIP3 OH212289 2.221 1.440 1.673 0.2208 -0.4579 0.7205 18572TIP3 H112290 2.222 1.351 1.709 2.0703 -0.2854 1.1714 18572TIP3 H212291 2.160 1.434 1.600 0.4568 -2.1623 0.6035 18573TIP3 OH212292 6.583 3.826 2.880 0.2299 0.0368 0.5647 18573TIP3 H112293 6.630 3.909 2.876 -0.8942 0.8660 3.0407 18573TIP3 H212294 6.497 3.846 2.843 1.3969 -1.3306 -3.3892 18574TIP3 OH212295 11.685 0.441 10.401 0.2060 -0.2356 0.0317 18574TIP3 H112296 11.736 0.447 10.481 -0.4729 0.7812 0.4087 18574TIP3 H212297 11.746 0.469 10.332 0.3224 0.5006 0.4163 18575TIP3 OH212298 1.405 8.839 3.187 -0.1710 0.1998 -0.4153 18575TIP3 H112299 1.461 8.888 3.248 -0.4968 3.5625 -2.5351 18575TIP3 H212300 1.365 8.771 3.241 1.3084 1.4681 2.5494 18576TIP3 OH212301 7.392 7.596 7.886 -0.3964 -0.0164 -0.0035 18576TIP3 H112302 7.332 7.640 7.826 -0.5888 0.0275 0.2205 18576TIP3 H212303 7.466 7.570 7.831 -0.7755 -0.3772 -0.3443 18577TIP3 OH212304 1.118 1.776 11.309 0.2850 -0.4961 -0.3219 18577TIP3 H112305 1.103 1.863 11.346 -1.3088 -1.1960 0.8053 18577TIP3 H212306 1.208 1.754 11.335 0.0334 0.0243 1.0852 18578TIP3 OH212307 6.378 4.290 10.895 0.3220 0.1419 0.2823 18578TIP3 H112308 6.350 4.238 10.820 -1.3975 1.4620 -0.0540 18578TIP3 H212309 6.456 4.245 10.928 -0.5429 -2.0694 -0.5467 18579TIP3 OH212310 4.231 6.386 10.002 0.2060 0.2049 0.0613 18579TIP3 H112311 4.137 6.406 9.993 0.4442 0.4966 -3.0729 18579TIP3 H212312 4.243 6.307 9.950 1.3439 -1.3961 2.5946 18580TIP3 OH212313 5.101 9.375 0.701 -0.0786 -0.1473 0.3433 18580TIP3 H112314 5.188 9.380 0.663 -0.7565 1.7952 -1.1165 18580TIP3 H212315 5.103 9.439 0.772 -0.2609 -0.2387 0.4317 18581TIP3 OH212316 6.352 2.975 3.054 0.5856 0.0141 0.4936 18581TIP3 H112317 6.425 2.912 3.057 0.8024 0.2949 2.3004 18581TIP3 H212318 6.391 3.055 3.017 0.6279 -0.4810 -0.5866 18582TIP3 OH212319 10.398 6.537 12.458 -0.4312 -0.1245 0.0586 18582TIP3 H112320 10.451 6.496 12.526 0.5385 1.1855 0.1219 18582TIP3 H212321 10.363 6.463 12.408 0.7571 -1.0617 0.5448 18583TIP3 OH212322 6.829 9.853 1.630 0.1113 0.0136 -0.0698 18583TIP3 H112323 6.847 9.936 1.588 1.2799 -0.1384 0.1176 18583TIP3 H212324 6.897 9.843 1.696 -0.9134 -0.3678 0.9733 18584TIP3 OH212325 5.046 8.276 11.305 -0.0878 -0.2994 0.2432 18584TIP3 H112326 5.058 8.193 11.258 0.8205 -0.6954 1.1150 18584TIP3 H212327 5.054 8.343 11.238 1.0229 -0.8513 -0.2064 18585TIP3 OH212328 6.366 1.429 8.205 0.4199 -0.2018 0.0190 18585TIP3 H112329 6.423 1.471 8.141 0.3433 -1.0896 -0.6637 18585TIP3 H212330 6.423 1.408 8.279 0.5781 0.5514 0.1184 18586TIP3 OH212331 10.538 10.507 9.400 0.0866 0.8977 0.4922 18586TIP3 H112332 10.539 10.478 9.309 0.2144 -0.3873 0.8845 18586TIP3 H212333 10.469 10.454 9.441 -0.2882 1.7910 1.0473 18587TIP3 OH212334 9.179 10.925 2.100 -0.0861 0.4717 -0.0372 18587TIP3 H112335 9.092 10.939 2.137 -0.4987 -2.6978 0.4413 18587TIP3 H212336 9.176 10.969 2.015 -1.9173 0.9654 0.2409 18588TIP3 OH212337 0.291 1.431 10.131 -0.1697 0.2060 -0.2963 18588TIP3 H112338 0.364 1.386 10.174 -0.6916 0.2928 0.7095 18588TIP3 H212339 0.291 1.396 10.042 1.3611 0.5241 -0.4651 18589TIP3 OH212340 6.033 5.770 0.712 -0.1330 -0.1626 0.1968 18589TIP3 H112341 6.028 5.687 0.666 0.5848 0.7923 -1.7311 18589TIP3 H212342 5.989 5.832 0.654 1.2213 1.1965 0.5472 18590TIP3 OH212343 7.384 7.592 10.886 0.3247 -0.0201 0.1236 18590TIP3 H112344 7.461 7.552 10.846 0.5645 2.7758 -2.6243 18590TIP3 H212345 7.311 7.538 10.856 0.7504 0.6192 -2.3089 18591TIP3 OH212346 1.307 5.756 12.763 -0.5326 0.0026 -0.1663 18591TIP3 H112347 1.366 5.808 12.709 -2.2563 1.9655 -0.3099 18591TIP3 H212348 1.316 5.793 12.851 0.9517 -2.0005 0.5882 18592TIP3 OH212349 4.219 5.514 11.411 0.0764 -0.1844 -0.0565 18592TIP3 H112350 4.270 5.514 11.330 1.5344 -1.1723 0.8067 18592TIP3 H212351 4.284 5.529 11.480 -0.8310 -1.2973 1.0877 18593TIP3 OH212352 5.488 10.010 8.843 0.1025 0.1195 -0.5087 18593TIP3 H112353 5.503 9.951 8.769 0.1815 1.5686 -1.7111 18593TIP3 H212354 5.461 10.093 8.802 2.2582 1.6610 0.9087 18594TIP3 OH212355 10.369 0.213 4.163 0.1177 0.0637 -0.0987 18594TIP3 H112356 10.356 0.300 4.124 -3.5833 -0.2858 -0.0452 18594TIP3 H212357 10.426 0.228 4.238 1.6828 1.9578 -1.5805 18595TIP3 OH212358 2.996 11.826 0.861 -0.4985 0.2937 0.1985 18595TIP3 H112359 2.968 11.876 0.938 -0.8609 0.2351 0.1097 18595TIP3 H212360 3.072 11.873 0.827 -0.1783 0.1732 0.7419 18596TIP3 OH212361 9.464 1.455 11.944 0.2748 -0.4593 0.8251 18596TIP3 H112362 9.485 1.547 11.959 2.4602 -0.9740 1.1838 18596TIP3 H212363 9.548 1.412 11.929 -0.8595 -1.7834 -3.3201 18597TIP3 OH212364 7.697 1.421 0.538 -0.0999 0.2332 0.1373 18597TIP3 H112365 7.609 1.458 0.535 -0.8818 -1.3258 1.6485 18597TIP3 H212366 7.697 1.352 0.473 -0.3505 -0.4362 0.8356 18598TIP3 OH212367 8.749 11.248 0.033 -0.9228 -0.5847 -0.5768 18598TIP3 H112368 8.755 11.169 -0.021 -1.9968 -0.3508 -1.0581 18598TIP3 H212369 8.688 11.223 0.103 -0.1616 -0.6263 0.0832 18599TIP3 OH212370 10.842 0.660 3.648 -0.7174 0.2438 -0.0354 18599TIP3 H112371 10.759 0.708 3.656 -1.2605 -0.1345 -2.5697 18599TIP3 H212372 10.821 0.584 3.594 0.9378 -0.8380 0.7498 18600TIP3 OH212373 1.607 1.679 9.111 -0.1426 0.1594 0.3220 18600TIP3 H112374 1.576 1.721 9.030 -0.9845 2.0163 1.5385 18600TIP3 H212375 1.668 1.741 9.149 -0.1720 -0.4365 1.3881 18601TIP3 OH212376 1.140 9.084 8.803 0.6434 0.1679 0.9010 18601TIP3 H112377 1.069 9.148 8.808 0.6477 0.2308 0.2263 18601TIP3 H212378 1.220 9.137 8.802 0.6962 0.1041 1.4835 18602TIP3 OH212379 4.782 3.564 4.154 -0.1725 0.0667 -0.0248 18602TIP3 H112380 4.857 3.585 4.099 -1.0193 1.6196 -0.6364 18602TIP3 H212381 4.813 3.580 4.243 0.2385 0.6866 -0.2702 18603TIP3 OH212382 5.253 5.056 9.721 -0.1924 -0.3057 -0.5274 18603TIP3 H112383 5.252 5.137 9.772 -1.1775 0.2866 -1.4270 18603TIP3 H212384 5.345 5.031 9.717 0.2177 1.1400 -0.7632 18604TIP3 OH212385 9.992 11.140 3.737 0.0177 0.9897 0.5392 18604TIP3 H112386 10.053 11.083 3.785 2.5941 2.1019 -1.1902 18604TIP3 H212387 10.027 11.228 3.749 -0.4078 1.5096 -1.6254 18605TIP3 OH212388 10.275 11.268 3.493 -0.4781 0.1845 0.6227 18605TIP3 H112389 10.211 11.245 3.426 0.8470 0.8377 -0.9431 18605TIP3 H212390 10.223 11.287 3.571 -2.4249 2.6463 -1.0903 18606TIP3 OH212391 8.499 2.132 0.760 -0.2365 0.3095 -0.0579 18606TIP3 H112392 8.492 2.180 0.842 1.9492 1.2825 -0.3621 18606TIP3 H212393 8.526 2.044 0.785 2.5827 1.1750 0.2625 18607TIP3 OH212394 3.311 11.646 0.176 -0.9679 -0.9040 0.3644 18607TIP3 H112395 3.352 11.713 0.122 -0.4392 -1.7753 -0.3432 18607TIP3 H212396 3.231 11.687 0.209 -0.4254 0.2194 0.3304 18608TIP3 OH212397 10.847 8.078 12.376 -0.2077 -0.2792 -0.2295 18608TIP3 H112398 10.821 8.127 12.453 -0.2128 0.5222 -0.7252 18608TIP3 H212399 10.938 8.105 12.360 -0.5874 0.4880 -1.1884 18609TIP3 OH212400 4.524 6.611 4.082 -0.0655 0.0950 0.7374 18609TIP3 H112401 4.598 6.663 4.115 -0.9584 0.9963 1.3771 18609TIP3 H212402 4.473 6.591 4.161 -1.7915 1.5585 0.0479 18610TIP3 OH212403 4.714 11.389 10.830 0.9929 0.3556 -0.5237 18610TIP3 H112404 4.632 11.408 10.877 0.7715 -0.0069 -0.7668 18610TIP3 H212405 4.757 11.322 10.883 1.3662 0.8895 -0.1353 18611TIP3 OH212406 2.284 10.830 1.825 -0.3409 0.7328 0.4666 18611TIP3 H112407 2.335 10.865 1.752 1.2205 -2.3336 -0.0871 18611TIP3 H212408 2.220 10.772 1.785 -0.5120 0.2106 1.4523 18612TIP3 OH212409 3.076 6.734 4.566 0.0372 0.0713 0.0451 18612TIP3 H112410 3.123 6.718 4.484 0.2977 1.1361 -0.0307 18612TIP3 H212411 3.136 6.789 4.618 -0.4205 0.0091 0.6535 18613TIP3 OH212412 1.895 10.542 2.358 -0.0952 0.5277 -0.0387 18613TIP3 H112413 1.818 10.597 2.374 -2.3009 -2.1563 -0.5497 18613TIP3 H212414 1.891 10.523 2.264 0.1851 -0.9815 0.2222 18614TIP3 OH212415 6.107 6.161 3.248 -0.2038 0.1874 -0.2972 18614TIP3 H112416 6.185 6.215 3.237 1.0821 -1.3067 0.9794 18614TIP3 H212417 6.141 6.072 3.264 -2.1155 -0.3238 1.3516 18615TIP3 OH212418 8.958 11.511 11.339 0.1668 0.3715 0.0583 18615TIP3 H112419 8.983 11.596 11.375 3.2049 -1.3190 2.5252 18615TIP3 H212420 8.881 11.485 11.389 1.5115 0.1243 2.1038 18616TIP3 OH212421 11.083 3.216 3.137 -0.7962 -0.6780 0.5183 18616TIP3 H112422 11.111 3.125 3.144 2.2519 0.1939 1.3136 18616TIP3 H212423 11.066 3.243 3.227 0.2496 0.0343 0.5159 18617TIP3 OH212424 2.274 4.292 10.433 0.9801 -0.0673 0.1624 18617TIP3 H112425 2.249 4.372 10.479 -0.2600 -0.0358 -0.4969 18617TIP3 H212426 2.244 4.222 10.490 1.3435 -0.0489 0.3743 18618TIP3 OH212427 9.328 10.035 4.478 0.4024 0.0542 -0.4659 18618TIP3 H112428 9.355 10.124 4.499 0.2956 0.2277 -1.0462 18618TIP3 H212429 9.282 10.004 4.556 1.3139 0.1412 0.1215 18619TIP3 OH212430 5.174 3.930 1.357 -0.1890 -0.5968 -0.1074 18619TIP3 H112431 5.164 3.835 1.351 -1.2078 -0.4901 -0.2111 18619TIP3 H212432 5.105 3.965 1.300 -0.6098 0.2211 0.8842 18620TIP3 OH212433 10.160 3.587 10.338 -0.5434 -0.5061 0.2568 18620TIP3 H112434 10.100 3.609 10.409 0.7588 -2.2896 2.0419 18620TIP3 H212435 10.156 3.491 10.333 -1.5681 -0.4194 -3.0521 18621TIP3 OH212436 4.083 5.325 10.773 0.2046 -0.0778 -0.2821 18621TIP3 H112437 4.120 5.251 10.725 -0.7157 -0.2812 -0.7069 18621TIP3 H212438 4.001 5.291 10.810 0.0067 0.5931 -0.0945 18622TIP3 OH212439 0.499 0.455 0.005 0.0033 0.1106 -0.3558 18622TIP3 H112440 0.480 0.397 0.079 0.1992 0.3919 -0.0849 18622TIP3 H212441 0.414 0.474 -0.034 -0.1041 -0.0000 -0.1756 18623TIP3 OH212442 1.861 2.957 11.420 0.4011 0.1504 -0.7974 18623TIP3 H112443 1.872 2.876 11.469 -0.1686 -0.1434 -1.1424 18623TIP3 H212444 1.810 3.014 11.479 -0.6639 -0.3591 -1.1896 18624TIP3 OH212445 10.274 11.086 9.204 -0.4285 -0.9568 -0.3507 18624TIP3 H112446 10.357 11.053 9.168 -0.2802 -0.1404 -0.7757 18624TIP3 H212447 10.228 11.007 9.231 1.2294 -1.3505 1.5671 18625TIP3 OH212448 2.885 9.712 5.294 -0.2339 0.6360 -0.1809 18625TIP3 H112449 2.833 9.651 5.241 -0.6978 0.3412 0.5947 18625TIP3 H212450 2.918 9.776 5.231 -0.8018 0.3111 -0.8253 18626TIP3 OH212451 5.272 8.566 11.584 0.3571 -0.5705 -0.1425 18626TIP3 H112452 5.248 8.476 11.563 -1.1971 0.3309 -2.5005 18626TIP3 H212453 5.248 8.576 11.676 0.0284 -2.3800 0.0049 18627TIP3 OH212454 1.566 10.226 4.317 -0.2495 0.5871 -0.5450 18627TIP3 H112455 1.536 10.268 4.397 1.2101 0.8258 -0.0922 18627TIP3 H212456 1.504 10.154 4.302 0.1322 -0.2005 1.4402 18628TIP3 OH212457 8.995 3.334 3.077 0.2403 0.0966 -0.1258 18628TIP3 H112458 8.902 3.341 3.055 0.1306 -1.0955 -0.1096 18628TIP3 H212459 9.026 3.425 3.079 -0.3016 0.4317 -2.7505 18629TIP3 OH212460 4.908 7.258 9.432 0.3956 -0.0513 -0.0889 18629TIP3 H112461 4.965 7.188 9.464 -0.6274 -0.7630 0.2118 18629TIP3 H212462 4.847 7.274 9.504 -1.8539 -1.5742 -1.5339 18630TIP3 OH212463 6.802 2.224 10.955 0.1747 0.3378 -0.4372 18630TIP3 H112464 6.718 2.182 10.969 0.5498 -0.6655 -1.0907 18630TIP3 H212465 6.866 2.166 10.998 0.4565 1.5623 0.8633 18631TIP3 OH212466 1.110 8.371 8.643 -0.5845 -0.4936 0.3585 18631TIP3 H112467 1.055 8.444 8.669 -1.0190 -0.7130 0.0630 18631TIP3 H212468 1.120 8.381 8.548 -0.4545 -0.6855 0.3509 18632TIP3 OH212469 10.980 4.146 0.229 0.4121 -0.4993 0.2215 18632TIP3 H112470 10.985 4.234 0.193 -0.1729 -0.0284 1.2557 18632TIP3 H212471 10.892 4.115 0.204 0.1143 -0.2804 0.9750 18633TIP3 OH212472 8.626 0.287 3.479 -0.3723 0.2820 -0.8373 18633TIP3 H112473 8.536 0.255 3.479 -0.4369 0.4301 0.1808 18633TIP3 H212474 8.618 0.383 3.475 -0.3849 0.4683 1.6808 18634TIP3 OH212475 11.619 0.253 3.797 -0.0667 -0.7219 -0.4542 18634TIP3 H112476 11.548 0.306 3.833 1.1878 0.4239 0.4178 18634TIP3 H212477 11.597 0.163 3.823 0.2419 -0.0626 2.3562 18635TIP3 OH212478 3.164 8.438 10.087 0.3255 -0.0868 0.4842 18635TIP3 H112479 3.198 8.433 9.998 -0.7878 0.5642 0.0055 18635TIP3 H212480 3.080 8.392 10.085 -0.4636 1.2626 0.7842 18636TIP3 OH212481 4.284 2.871 4.024 -0.8649 -0.1093 0.2290 18636TIP3 H112482 4.322 2.783 4.028 -2.8338 -1.0357 0.0113 18636TIP3 H212483 4.233 2.878 4.105 1.6697 2.1009 1.7896 18637TIP3 OH212484 11.724 8.749 3.034 0.3680 0.2682 -0.1409 18637TIP3 H112485 11.801 8.799 3.062 2.5227 -2.4685 -0.7315 18637TIP3 H212486 11.740 8.660 3.066 -1.5609 -0.8664 -2.0422 18638TIP3 OH212487 1.306 3.047 9.487 -0.1624 -0.8181 -0.0901 18638TIP3 H112488 1.316 3.055 9.582 -1.5817 -0.8318 0.0819 18638TIP3 H212489 1.301 3.138 9.457 -0.5044 -0.8231 -0.0516 18639TIP3 OH212490 5.089 1.877 12.615 0.2287 -0.0532 -0.2671 18639TIP3 H112491 5.097 1.876 12.520 0.4099 0.0904 -0.2532 18639TIP3 H212492 4.995 1.871 12.632 0.1459 0.6961 -0.4623 18640TIP3 OH212493 2.788 7.855 0.419 -0.5349 -0.8627 -0.1129 18640TIP3 H112494 2.839 7.894 0.348 -1.2519 1.2438 0.4543 18640TIP3 H212495 2.795 7.761 0.405 1.4224 -0.5697 -1.4922 18641TIP3 OH212496 6.387 10.386 0.564 -0.3211 -0.1599 0.0145 18641TIP3 H112497 6.313 10.447 0.560 0.9532 1.3819 -2.4107 18641TIP3 H212498 6.458 10.437 0.604 -0.6044 -1.8080 2.8709 18642TIP3 OH212499 8.267 6.180 2.240 0.2437 0.0328 -0.1243 18642TIP3 H112500 8.192 6.239 2.247 0.6036 0.4668 0.1011 18642TIP3 H212501 8.228 6.093 2.234 -0.2606 0.1110 1.5079 18643TIP3 OH212502 6.960 10.300 1.226 0.6965 0.1078 0.6873 18643TIP3 H112503 6.952 10.330 1.316 -1.7978 -1.4763 1.0947 18643TIP3 H212504 6.969 10.380 1.175 2.7011 1.0098 2.3144 18644TIP3 OH212505 10.830 1.208 11.686 0.0122 -0.3905 0.1996 18644TIP3 H112506 10.772 1.280 11.713 1.5756 0.6941 0.8730 18644TIP3 H212507 10.915 1.232 11.724 0.9109 -1.8821 -0.8052 18645TIP3 OH212508 10.996 6.293 9.812 -0.0808 0.2240 0.1419 18645TIP3 H112509 10.942 6.309 9.889 -1.1709 -3.2774 0.2921 18645TIP3 H212510 11.085 6.289 9.845 -0.3434 0.5513 0.9132 18646TIP3 OH212511 1.016 5.919 10.180 -0.1013 0.2284 -0.1560 18646TIP3 H112512 1.096 5.932 10.129 0.8694 1.8085 1.6463 18646TIP3 H212513 0.963 5.997 10.162 -2.6220 -2.0047 -3.4845 18647TIP3 OH212514 4.886 11.071 9.473 -0.5947 -0.2086 -0.6340 18647TIP3 H112515 4.791 11.074 9.464 -0.6009 -1.1847 -0.9962 18647TIP3 H212516 4.916 11.023 9.396 0.1712 -0.1696 -0.3699 18648TIP3 OH212517 4.973 0.193 4.160 -0.2889 -0.0445 0.2298 18648TIP3 H112518 4.952 0.105 4.129 0.7552 -0.1436 -0.2169 18648TIP3 H212519 4.932 0.198 4.247 -0.6056 -0.8565 0.1333 18649TIP3 OH212520 5.055 10.660 1.981 -0.1081 -0.0130 -0.5121 18649TIP3 H112521 5.027 10.579 2.023 0.1501 0.2401 0.1610 18649TIP3 H212522 4.997 10.727 2.016 1.3261 0.5300 0.9656 18650TIP3 OH212523 8.791 0.221 11.323 0.2135 0.0097 0.0261 18650TIP3 H112524 8.857 0.187 11.385 -0.1739 0.4549 0.6959 18650TIP3 H212525 8.811 0.176 11.241 0.8687 -0.4478 0.4180 18651TIP3 OH212526 1.857 6.032 12.512 0.1478 -0.1601 -0.4244 18651TIP3 H112527 1.809 6.045 12.594 0.1308 1.9453 -0.7086 18651TIP3 H212528 1.881 5.940 12.513 -0.9731 -0.4900 1.3309 18652TIP3 OH212529 0.745 11.362 4.701 0.5530 -0.5192 0.3013 18652TIP3 H112530 0.713 11.356 4.792 -1.9401 1.4526 -0.3271 18652TIP3 H212531 0.705 11.287 4.657 1.3421 -1.1869 0.7079 18653TIP3 OH212532 9.321 3.947 4.768 0.2764 -0.2242 0.5174 18653TIP3 H112533 9.394 4.008 4.780 1.0330 -1.1131 0.5133 18653TIP3 H212534 9.336 3.909 4.682 -0.8347 0.4140 0.0187 18654TIP3 OH212535 1.788 4.176 10.506 0.6862 0.0469 0.4505 18654TIP3 H112536 1.815 4.084 10.505 0.3616 -0.0466 -0.3304 18654TIP3 H212537 1.735 4.186 10.427 -1.4869 0.2467 1.8508 18655TIP3 OH212538 9.565 7.891 11.814 -0.7402 0.0876 -0.0685 18655TIP3 H112539 9.527 7.816 11.768 0.8316 0.8152 -2.7417 18655TIP3 H212540 9.502 7.909 11.884 -3.2107 -1.2394 -1.7560 18656TIP3 OH212541 3.919 3.900 12.552 0.4500 0.1197 0.4764 18656TIP3 H112542 3.851 3.924 12.615 1.0800 -2.0134 2.0837 18656TIP3 H212543 3.976 3.977 12.548 -0.9097 1.1856 0.6152 18657TIP3 OH212544 2.383 7.977 9.390 0.3926 -0.4439 -0.4410 18657TIP3 H112545 2.362 7.890 9.356 2.2470 -0.7642 -0.8772 18657TIP3 H212546 2.306 8.030 9.371 0.0360 -1.4832 -2.0423 18658TIP3 OH212547 6.179 8.155 0.425 0.2986 0.1857 0.7391 18658TIP3 H112548 6.230 8.132 0.503 -0.6487 0.0715 1.3302 18658TIP3 H212549 6.160 8.248 0.435 -0.3227 0.0426 0.9486 18659TIP3 OH212550 11.488 11.782 1.938 -0.1656 0.1536 -0.5913 18659TIP3 H112551 11.419 11.846 1.954 -0.1828 0.4175 -1.6749 18659TIP3 H212552 11.448 11.698 1.960 -0.2598 0.4602 0.4752 18660TIP3 OH212553 7.512 7.609 9.566 0.0871 -0.3171 -0.4455 18660TIP3 H112554 7.497 7.544 9.635 1.1552 2.3363 2.5274 18660TIP3 H212555 7.604 7.632 9.575 -0.5223 2.4861 -0.4830 18661TIP3 OH212556 4.050 7.245 2.370 0.2851 -0.0372 0.1991 18661TIP3 H112557 4.132 7.198 2.355 -0.8182 -1.3184 -2.6116 18661TIP3 H212558 4.004 7.193 2.436 1.0135 -0.3165 0.4925 18662TIP3 OH212559 9.154 2.524 9.127 -0.1245 0.1840 -0.3597 18662TIP3 H112560 9.178 2.578 9.052 -2.1083 -1.0092 -1.9789 18662TIP3 H212561 9.071 2.562 9.157 0.6180 0.6029 1.2281 18663TIP3 OH212562 9.560 11.207 12.254 0.4636 -0.0051 0.1556 18663TIP3 H112563 9.555 11.112 12.262 0.0598 0.1169 1.6364 18663TIP3 H212564 9.486 11.230 12.197 2.1015 -0.7499 -2.4538 18664TIP3 OH212565 8.769 9.689 9.756 0.1054 0.1078 -0.4004 18664TIP3 H112566 8.767 9.656 9.846 0.4227 1.4776 0.1338 18664TIP3 H212567 8.722 9.772 9.759 0.6711 0.4873 -1.3586 18665TIP3 OH212568 7.852 1.502 4.297 -0.4960 -0.1131 -0.1597 18665TIP3 H112569 7.946 1.514 4.311 -0.4706 0.6953 -0.9219 18665TIP3 H212570 7.823 1.448 4.371 0.6522 -0.7980 -0.1873 18666TIP3 OH212571 8.598 10.715 11.814 0.4772 -0.2064 -0.4037 18666TIP3 H112572 8.528 10.660 11.778 -0.3282 -0.0122 0.8367 18666TIP3 H212573 8.630 10.667 11.890 1.2816 0.0082 -0.5934 18667TIP3 OH212574 1.472 5.358 3.349 0.3935 -0.1352 -0.4732 18667TIP3 H112575 1.555 5.331 3.388 -0.0601 0.5657 1.0101 18667TIP3 H212576 1.495 5.431 3.292 0.9298 -0.6362 -0.9260 18668TIP3 OH212577 4.052 4.590 10.450 -0.2456 -0.0923 -0.6661 18668TIP3 H112578 4.099 4.673 10.451 0.9049 -0.7210 0.0599 18668TIP3 H212579 4.033 4.574 10.357 1.0709 0.1384 -0.9933 18669TIP3 OH212580 7.399 9.372 11.993 -0.2871 0.6795 -0.6185 18669TIP3 H112581 7.467 9.439 11.987 0.4537 -0.1498 -1.6632 18669TIP3 H212582 7.354 9.391 12.076 3.0359 -0.4697 1.6408 18670TIP3 OH212583 7.440 2.182 8.745 -0.3991 -0.5372 0.3329 18670TIP3 H112584 7.501 2.123 8.699 1.7462 2.1690 -0.5434 18670TIP3 H212585 7.383 2.216 8.676 -0.4659 -0.2448 0.5322 18671TIP3 OH212586 0.627 5.386 9.220 -0.0993 0.4778 -0.1265 18671TIP3 H112587 0.686 5.409 9.292 -2.1749 1.6774 1.3079 18671TIP3 H212588 0.562 5.329 9.260 -0.5476 0.0641 -1.3955 18672TIP3 OH212589 3.184 10.441 1.110 0.5107 -0.4641 0.3715 18672TIP3 H112590 3.099 10.455 1.154 -0.3079 -1.7200 -0.7287 18672TIP3 H212591 3.198 10.520 1.058 -0.0354 -0.2793 0.4960 18673TIP3 OH212592 1.289 2.859 11.506 -0.3795 -0.1250 0.0369 18673TIP3 H112593 1.213 2.826 11.554 -1.2329 1.5782 -0.0610 18673TIP3 H212594 1.263 2.946 11.477 0.7636 -0.4029 -2.0282 18674TIP3 OH212595 2.514 8.061 0.783 -0.1906 -0.2152 0.4921 18674TIP3 H112596 2.562 8.001 0.727 -0.9453 -0.2647 -0.1277 18674TIP3 H212597 2.511 8.143 0.733 0.1020 0.0829 0.9568 18675TIP3 OH212598 10.781 8.617 0.943 -0.4528 -0.0344 0.5772 18675TIP3 H112599 10.756 8.640 0.853 -1.2309 -0.7346 0.6006 18675TIP3 H212600 10.827 8.695 0.975 -0.0454 0.1812 -0.4621 18676TIP3 OH212601 11.510 2.202 2.565 -0.0396 0.0833 -0.1185 18676TIP3 H112602 11.513 2.116 2.606 -1.2770 -0.5209 -1.2288 18676TIP3 H212603 11.488 2.262 2.637 0.6057 -0.5331 0.6165 18677TIP3 OH212604 5.315 2.474 2.732 -0.5368 -0.2941 -0.1067 18677TIP3 H112605 5.375 2.547 2.715 -0.5390 -0.5670 -1.3757 18677TIP3 H212606 5.233 2.501 2.692 -0.8585 -0.5279 0.3892 18678TIP3 OH212607 4.961 4.503 9.651 0.1818 -0.3978 -0.6731 18678TIP3 H112608 4.978 4.575 9.590 1.2547 -2.2492 -2.6965 18678TIP3 H212609 4.869 4.480 9.636 -1.0031 2.1269 1.8912 18679TIP3 OH212610 10.198 4.412 3.334 0.0197 -0.3201 -0.4705 18679TIP3 H112611 10.169 4.322 3.316 1.7731 -0.9698 -0.1926 18679TIP3 H212612 10.288 4.415 3.302 0.5456 0.8308 1.0262 18680TIP3 OH212613 8.684 11.490 3.405 -0.1071 -0.2168 -0.1989 18680TIP3 H112614 8.673 11.425 3.336 -0.0308 -0.6932 0.2329 18680TIP3 H212615 8.605 11.544 3.399 0.7247 0.8761 -1.8235 18681TIP3 OH212616 11.572 2.267 8.961 0.2734 -0.3873 0.1506 18681TIP3 H112617 11.590 2.317 8.881 1.4022 -0.4457 0.3466 18681TIP3 H212618 11.551 2.179 8.930 -0.1096 -0.2063 -0.1138 18682TIP3 OH212619 5.975 0.955 9.909 0.2003 0.4681 -0.4512 18682TIP3 H112620 5.909 0.982 9.973 -0.3704 -1.3785 -0.1947 18682TIP3 H212621 6.034 1.030 9.902 -1.4056 1.8237 -0.0088 18683TIP3 OH212622 3.137 0.278 8.799 0.1687 -0.1320 -0.1475 18683TIP3 H112623 3.154 0.365 8.762 -1.8491 -0.9992 -3.5327 18683TIP3 H212624 3.059 0.290 8.853 -0.6654 0.0655 -1.3526 18684TIP3 OH212625 3.081 6.947 0.329 0.5903 -0.1775 -0.0229 18684TIP3 H112626 3.047 7.016 0.272 0.3240 0.2122 0.5975 18684TIP3 H212627 3.019 6.875 0.320 0.5925 -0.1469 -0.2839 18685TIP3 OH212628 9.141 10.846 3.534 -0.1321 -0.3292 0.2176 18685TIP3 H112629 9.126 10.882 3.621 -0.5809 1.0752 -0.4134 18685TIP3 H212630 9.214 10.785 3.545 -0.2394 -0.2249 1.5820 18686TIP3 OH212631 4.875 10.763 9.800 0.1116 -0.5341 -0.4691 18686TIP3 H112632 4.879 10.813 9.718 0.7159 -1.3091 -0.9303 18686TIP3 H212633 4.856 10.828 9.867 -1.4666 -0.0284 -1.3564 18687TIP3 OH212634 7.757 3.660 2.075 0.2051 0.4975 0.3932 18687TIP3 H112635 7.709 3.676 2.156 -1.6981 -0.8004 -0.3978 18687TIP3 H212636 7.832 3.718 2.080 -0.1050 0.7975 2.8588 18688TIP3 OH212637 4.987 7.336 10.227 0.1081 -0.1596 -0.1128 18688TIP3 H112638 4.895 7.350 10.250 0.7712 0.5840 2.3914 18688TIP3 H212639 5.019 7.275 10.294 1.5227 -0.1726 -0.7630 18689TIP3 OH212640 8.161 3.585 0.856 -0.6941 0.5014 0.5299 18689TIP3 H112641 8.150 3.637 0.936 -0.4602 -2.1804 2.4443 18689TIP3 H212642 8.072 3.575 0.822 -0.9702 0.6489 1.1890 18690TIP3 OH212643 4.458 6.157 11.849 0.1277 -0.1072 -0.2364 18690TIP3 H112644 4.434 6.239 11.806 0.4629 0.8479 1.3211 18690TIP3 H212645 4.375 6.119 11.877 0.1027 1.2758 1.7533 18691TIP3 OH212646 1.434 11.558 0.027 0.3545 -0.1146 0.6112 18691TIP3 H112647 1.421 11.577 -0.066 0.4962 -0.9481 0.4056 18691TIP3 H212648 1.515 11.604 0.050 0.6828 -0.4522 0.1445 18692TIP3 OH212649 9.706 6.779 8.604 0.0355 0.3940 -0.2044 18692TIP3 H112650 9.763 6.768 8.681 -0.3129 0.1208 0.0170 18692TIP3 H212651 9.749 6.846 8.552 0.7275 -0.0269 -0.1874 18693TIP3 OH212652 4.247 3.443 8.331 -0.1716 0.0533 0.5441 18693TIP3 H112653 4.242 3.510 8.264 -2.7379 -0.8920 -0.3313 18693TIP3 H212654 4.251 3.491 8.414 1.6082 1.2306 -0.1909 18694TIP3 OH212655 10.705 4.154 9.402 -0.0696 0.2943 -0.1988 18694TIP3 H112656 10.771 4.169 9.469 1.1219 -0.2145 -1.2188 18694TIP3 H212657 10.725 4.218 9.333 -1.8192 1.4212 0.2678 18695TIP3 OH212658 2.345 4.733 9.114 -0.1889 0.4987 0.3588 18695TIP3 H112659 2.394 4.739 9.032 -1.6412 1.6894 -0.4553 18695TIP3 H212660 2.413 4.730 9.182 1.0193 0.8145 -0.8018 18696TIP3 OH212661 9.149 4.703 11.339 -0.1013 0.0851 0.9216 18696TIP3 H112662 9.234 4.747 11.351 0.6924 -1.1505 0.0709 18696TIP3 H212663 9.163 4.643 11.266 -1.1183 -1.6289 2.0532 18697TIP3 OH212664 2.728 8.382 3.068 -0.1282 -0.6659 0.0242 18697TIP3 H112665 2.713 8.476 3.058 1.2115 -0.3489 0.6844 18697TIP3 H212666 2.665 8.340 3.010 -1.5791 0.5998 0.6256 18698TIP3 OH212667 6.209 2.031 2.113 -0.1664 0.6205 -0.4423 18698TIP3 H112668 6.194 1.981 2.033 -3.3416 0.5410 0.0989 18698TIP3 H212669 6.155 2.109 2.104 1.5376 2.0021 0.5195 18699TIP3 OH212670 9.123 11.386 0.880 0.0482 0.1509 -0.2590 18699TIP3 H112671 9.047 11.444 0.892 0.0333 0.5725 -2.0810 18699TIP3 H212672 9.142 11.390 0.787 4.5257 2.8300 0.4857 18700TIP3 OH212673 0.998 5.007 11.274 -0.2266 0.3106 -0.2487 18700TIP3 H112674 0.909 5.005 11.238 -0.7795 -2.3856 1.0052 18700TIP3 H212675 0.987 5.037 11.364 0.4788 2.1022 -0.7221 18701TIP3 OH212676 3.261 4.933 2.706 0.2219 -0.5904 -0.6017 18701TIP3 H112677 3.341 4.927 2.653 0.9072 0.4039 0.2708 18701TIP3 H212678 3.288 4.901 2.792 -1.1224 -3.1115 -1.0342 18702TIP3 OH212679 6.645 8.014 0.287 0.3738 -0.4777 -0.4821 18702TIP3 H112680 6.567 7.998 0.233 -0.3190 -3.0066 1.0881 18702TIP3 H212681 6.626 7.972 0.370 2.0451 1.9249 1.2641 18703TIP3 OH212682 6.090 11.272 11.653 0.2040 0.2199 0.1792 18703TIP3 H112683 6.145 11.197 11.633 -3.4122 -2.4285 -0.8920 18703TIP3 H212684 6.083 11.272 11.749 1.8481 0.5781 0.3379 18704TIP3 OH212685 6.109 0.033 2.362 -0.1196 -0.2248 0.3609 18704TIP3 H112686 6.168 0.106 2.344 -0.3324 -0.0726 0.2787 18704TIP3 H212687 6.103 -0.013 2.278 0.4704 -0.6744 0.5543 18705TIP3 OH212688 5.093 3.810 12.549 0.3300 -0.2975 0.1204 18705TIP3 H112689 5.133 3.883 12.502 0.8894 0.2556 1.4082 18705TIP3 H212690 5.001 3.835 12.558 0.6366 0.5593 1.0768 18706TIP3 OH212691 8.309 4.625 3.091 0.6329 -0.3583 0.1095 18706TIP3 H112692 8.342 4.653 3.176 -1.7342 -1.7581 1.6149 18706TIP3 H212693 8.237 4.685 3.072 0.3628 -0.7943 -0.2767 18707TIP3 OH212694 1.435 6.930 0.171 -0.4835 0.1598 -0.3450 18707TIP3 H112695 1.454 7.001 0.231 0.6794 -1.1092 0.8770 18707TIP3 H212696 1.353 6.892 0.203 -0.4725 0.2014 -0.2679 18708TIP3 OH212697 2.664 3.056 1.793 0.0635 0.0870 -0.2562 18708TIP3 H112698 2.709 3.136 1.822 1.5149 -1.1308 0.9851 18708TIP3 H212699 2.571 3.076 1.806 0.3609 1.7239 -0.3904 18709TIP3 OH212700 3.746 10.205 8.310 -0.0373 0.1596 0.3064 18709TIP3 H112701 3.755 10.268 8.238 -1.1235 -0.7379 -0.6557 18709TIP3 H212702 3.782 10.123 8.275 -0.3841 -0.2380 0.8582 18710TIP3 OH212703 8.859 0.511 8.099 0.8215 -0.2275 0.8382 18710TIP3 H112704 8.855 0.597 8.140 -0.7204 -0.3047 0.8963 18710TIP3 H212705 8.769 0.479 8.100 1.1741 -1.3550 -0.2256 18711TIP3 OH212706 8.332 7.950 10.928 0.0039 0.9800 0.4368 18711TIP3 H112707 8.277 7.937 10.851 0.0506 -0.2234 0.5818 18711TIP3 H212708 8.270 7.967 10.999 -0.1134 0.8144 0.3742 18712TIP3 OH212709 1.552 6.438 8.049 0.4929 0.0210 -0.1725 18712TIP3 H112710 1.495 6.368 8.078 0.1633 0.9935 1.6762 18712TIP3 H212711 1.639 6.414 8.083 0.3515 0.5542 0.5876 18713TIP3 OH212712 6.806 7.890 10.084 -0.2814 0.2802 -0.5711 18713TIP3 H112713 6.849 7.821 10.034 -0.1726 1.1414 -1.6998 18713TIP3 H212714 6.728 7.912 10.033 -3.3764 -2.6166 2.3309 18714TIP3 OH212715 11.755 10.731 2.753 0.3119 0.0255 0.7655 18714TIP3 H112716 11.684 10.793 2.766 -1.4723 -1.7163 -0.1740 18714TIP3 H212717 11.827 10.784 2.718 -1.3205 1.4940 -0.5409 18715TIP3 OH212718 9.569 0.235 0.503 0.2390 0.2748 -0.5455 18715TIP3 H112719 9.656 0.220 0.466 -0.3321 -0.0947 -1.7877 18715TIP3 H212720 9.521 0.155 0.483 -0.4247 0.5261 0.0349 18716TIP3 OH212721 10.725 7.923 8.670 0.1803 0.2211 -0.6300 18716TIP3 H112722 10.677 7.959 8.595 1.1878 1.3425 -0.7759 18716TIP3 H212723 10.751 8.000 8.721 -0.1982 -0.5073 0.7086 18717TIP3 OH212724 9.440 1.410 9.860 0.0244 -0.5944 -0.1781 18717TIP3 H112725 9.512 1.465 9.893 0.0045 -0.9955 0.5545 18717TIP3 H212726 9.415 1.451 9.777 -0.1360 0.6526 0.4532 18718TIP3 OH212727 7.166 1.619 3.797 -0.4472 -0.3129 -0.6001 18718TIP3 H112728 7.154 1.704 3.841 -0.4598 -1.4036 1.6733 18718TIP3 H212729 7.259 1.614 3.779 -0.3732 0.0185 -0.3246 18719TIP3 OH212730 7.561 4.823 11.705 0.1903 -0.0109 -0.2998 18719TIP3 H112731 7.594 4.733 11.701 2.4382 0.7523 -0.6853 18719TIP3 H212732 7.467 4.814 11.714 0.2587 -2.3985 -1.2228 18720TIP3 OH212733 5.059 10.093 12.609 0.3995 -0.0002 -0.2031 18720TIP3 H112734 5.106 10.125 12.532 1.9420 -0.9681 0.3011 18720TIP3 H212735 4.975 10.062 12.575 1.2677 -0.9135 -1.6018 18721TIP3 OH212736 1.593 9.023 3.371 -0.2427 -0.3364 -0.2622 18721TIP3 H112737 1.536 9.012 3.447 -0.2484 0.3993 -0.1507 18721TIP3 H212738 1.633 9.109 3.383 0.1036 -0.4060 -0.8635 18722TIP3 OH212739 0.880 5.696 3.049 0.3247 -0.1082 -0.0370 18722TIP3 H112740 0.868 5.601 3.044 0.4494 -0.1227 -0.0710 18722TIP3 H212741 0.949 5.708 3.115 -0.3596 0.0134 0.6648 18723TIP3 OH212742 0.883 2.737 8.635 -0.4564 -0.3196 0.1173 18723TIP3 H112743 0.868 2.810 8.695 1.2985 0.3435 -0.1915 18723TIP3 H212744 0.954 2.767 8.578 -1.2247 -1.4143 -1.4981 18724TIP3 OH212745 1.727 8.332 11.642 -0.0477 -0.2507 -0.0759 18724TIP3 H112746 1.786 8.340 11.567 -1.2703 0.9378 -0.9526 18724TIP3 H212747 1.703 8.239 11.643 -0.2120 -0.2398 -1.3196 18725TIP3 OH212748 4.654 11.490 10.392 0.0678 0.5615 -0.2016 18725TIP3 H112749 4.697 11.451 10.468 0.9209 1.8885 0.0246 18725TIP3 H212750 4.590 11.551 10.429 -0.4319 0.2616 -0.5538 18726TIP3 OH212751 6.929 6.408 2.719 0.0524 -0.2309 -0.3531 18726TIP3 H112752 6.901 6.461 2.794 0.9529 2.9726 -2.0865 18726TIP3 H212753 6.895 6.455 2.643 1.6166 -1.7429 -2.0730 18727TIP3 OH212754 0.528 7.005 12.102 0.0912 -0.3241 -0.1046 18727TIP3 H112755 0.516 6.922 12.056 0.8491 -0.6568 0.2771 18727TIP3 H212756 0.505 7.072 12.038 1.3377 -0.7610 -1.0574 18728TIP3 OH212757 11.803 10.297 1.461 -0.0704 -0.4412 -0.5522 18728TIP3 H112758 11.790 10.214 1.507 -0.2891 0.2636 0.7204 18728TIP3 H212759 11.828 10.359 1.530 1.4549 0.2558 -1.6514 18729TIP3 OH212760 11.768 8.579 8.770 -0.0556 -0.8942 -0.5075 18729TIP3 H112761 11.814 8.510 8.721 -0.4257 -3.2556 2.2168 18729TIP3 H212762 11.833 8.648 8.781 0.9326 -1.5631 -1.7764 18730TIP3 OH212763 8.453 0.884 11.288 0.3693 -0.0065 0.5715 18730TIP3 H112764 8.386 0.951 11.303 1.9610 1.9931 -0.7010 18730TIP3 H212765 8.536 0.928 11.308 1.6630 -0.8057 -2.4953 18731TIP3 OH212766 8.171 4.607 8.374 0.3653 0.2642 0.5159 18731TIP3 H112767 8.253 4.590 8.328 -0.0973 0.3371 -0.3577 18731TIP3 H212768 8.155 4.701 8.361 0.1634 0.2571 0.7101 18732TIP3 OH212769 9.961 1.363 10.510 -0.5392 -0.6226 0.3290 18732TIP3 H112770 9.987 1.411 10.589 -1.7528 1.0681 -0.2422 18732TIP3 H212771 9.976 1.271 10.532 -2.6394 -0.4112 3.2942 18733TIP3 OH212772 3.098 8.022 11.615 -0.1701 -0.4273 0.5405 18733TIP3 H112773 3.045 7.988 11.543 -1.1983 1.3873 0.3941 18733TIP3 H212774 3.046 8.003 11.694 0.8528 -2.2152 0.8343 18734TIP3 OH212775 11.522 3.290 8.903 0.5088 0.4421 0.2096 18734TIP3 H112776 11.480 3.362 8.857 2.7763 1.0264 -1.1081 18734TIP3 H212777 11.579 3.333 8.967 1.4381 -0.1606 -0.1850 18735TIP3 OH212778 2.167 7.069 10.467 -0.2318 0.6141 0.3663 18735TIP3 H112779 2.092 7.128 10.458 -2.7942 -2.0994 2.0707 18735TIP3 H212780 2.175 7.055 10.561 0.7670 -1.1354 0.0634 18736TIP3 OH212781 5.286 1.437 7.949 0.1968 -0.3147 0.0331 18736TIP3 H112782 5.329 1.359 7.984 -0.4773 -0.8521 -0.3191 18736TIP3 H212783 5.206 1.447 8.002 -0.4664 -0.7243 -0.8695 18737TIP3 OH212784 11.678 10.941 3.389 -0.0401 -0.0583 -0.0285 18737TIP3 H112785 11.650 11.013 3.331 -1.1997 0.2389 0.8717 18737TIP3 H212786 11.709 10.873 3.329 -1.6722 0.0521 -1.0535 18738TIP3 OH212787 6.968 1.745 9.095 -0.2498 -0.0940 -0.4891 18738TIP3 H112788 7.029 1.674 9.075 1.8335 0.6549 2.4797 18738TIP3 H212789 6.974 1.803 9.020 0.2859 -1.5748 -1.6544 18739TIP3 OH212790 7.315 4.361 0.570 -0.2145 0.2945 0.6165 18739TIP3 H112791 7.359 4.444 0.586 -2.0214 0.9269 2.7905 18739TIP3 H212792 7.234 4.366 0.621 -1.0407 -2.2546 -0.2845 18740TIP3 OH212793 8.635 8.215 8.881 0.0790 -0.9189 -0.0088 18740TIP3 H112794 8.549 8.255 8.895 0.8380 0.4483 1.0394 18740TIP3 H212795 8.655 8.232 8.789 -0.8125 -1.3471 -0.2886 18741TIP3 OH212796 3.732 7.694 4.744 -0.1412 -0.6057 -0.1298 18741TIP3 H112797 3.809 7.751 4.747 0.7965 -1.7412 -1.5005 18741TIP3 H212798 3.751 7.625 4.808 0.1604 -1.0813 -0.7226 18742TIP3 OH212799 8.066 8.807 3.758 0.0590 -0.0533 -0.1507 18742TIP3 H112800 8.037 8.744 3.823 2.3863 -1.0627 -0.0304 18742TIP3 H212801 8.033 8.891 3.790 1.1761 -0.4945 2.4093 18743TIP3 OH212802 10.948 9.458 0.190 -0.4143 0.1827 -0.3737 18743TIP3 H112803 10.905 9.379 0.223 -0.4581 0.2297 -0.3185 18743TIP3 H212804 10.890 9.489 0.120 -0.2184 -0.0309 -0.6361 18744TIP3 OH212805 7.366 1.827 3.713 0.6082 -0.5610 0.0736 18744TIP3 H112806 7.283 1.848 3.671 1.0418 -0.2576 -0.6494 18744TIP3 H212807 7.346 1.823 3.807 -0.7022 -2.7501 -0.2278 18745TIP3 OH212808 4.427 8.863 3.063 -0.0462 -0.6271 0.4956 18745TIP3 H112809 4.447 8.904 3.148 2.5749 -2.9723 1.1295 18745TIP3 H212810 4.480 8.912 3.000 0.9807 -1.2796 0.8333 18746TIP3 OH212811 1.015 3.754 3.184 -0.2679 0.7649 -0.2214 18746TIP3 H112812 0.986 3.663 3.177 -0.3131 0.7362 0.2464 18746TIP3 H212813 0.939 3.801 3.218 -0.0946 0.8830 0.0101 18747TIP3 OH212814 11.484 0.412 1.795 -0.0138 -0.0142 -0.0227 18747TIP3 H112815 11.491 0.501 1.829 -1.3586 0.5429 -1.1083 18747TIP3 H212816 11.439 0.363 1.864 -1.2579 0.7110 -0.2794 18748TIP3 OH212817 9.595 1.477 12.907 0.4011 0.1608 -0.0902 18748TIP3 H112818 9.609 1.492 12.813 -0.9653 0.5662 -0.2541 18748TIP3 H212819 9.643 1.396 12.925 -0.1082 -0.4577 -1.3657 18749TIP3 OH212820 7.561 1.182 2.490 0.0891 -0.1948 -0.0602 18749TIP3 H112821 7.472 1.192 2.523 0.7466 0.2999 1.7041 18749TIP3 H212822 7.616 1.207 2.564 1.6892 1.7966 -1.8060 18750TIP3 OH212823 1.612 3.291 11.737 0.2127 -0.0016 0.8423 18750TIP3 H112824 1.662 3.348 11.796 -0.7005 0.1349 1.5063 18750TIP3 H212825 1.540 3.346 11.706 1.3930 0.3468 -1.4791 18751TIP3 OH212826 2.168 2.124 9.510 0.0001 0.2587 0.0821 18751TIP3 H112827 2.143 2.177 9.586 -1.0781 -0.3269 0.1652 18751TIP3 H212828 2.216 2.050 9.547 -1.7151 -0.7667 0.3909 18752TIP3 OH212829 3.767 11.204 0.720 -0.1396 0.3719 -0.0974 18752TIP3 H112830 3.703 11.185 0.652 0.3964 0.8724 -0.7642 18752TIP3 H212831 3.807 11.120 0.740 -1.6923 -0.1305 1.0657 18753TIP3 OH212832 10.508 1.673 8.547 -0.2283 -0.4753 -0.0782 18753TIP3 H112833 10.419 1.664 8.581 -0.2550 -0.4413 -0.1397 18753TIP3 H212834 10.554 1.723 8.614 -0.5482 0.5008 -0.5673 18754TIP3 OH212835 7.501 1.290 10.295 -0.4038 0.1676 0.3588 18754TIP3 H112836 7.458 1.276 10.379 -0.0713 -1.8219 0.2481 18754TIP3 H212837 7.445 1.244 10.232 0.6271 -0.4479 -0.1277 18755TIP3 OH212838 8.348 1.611 1.989 -0.4266 0.0104 0.0239 18755TIP3 H112839 8.404 1.565 1.925 1.5868 0.5898 1.2641 18755TIP3 H212840 8.359 1.703 1.968 -0.5513 0.1512 0.5691 18756TIP3 OH212841 2.560 6.109 11.729 0.4131 0.4136 -0.0407 18756TIP3 H112842 2.519 6.031 11.691 0.0226 1.1441 -1.1920 18756TIP3 H212843 2.490 6.150 11.780 0.2197 0.6899 -0.5137 18757TIP3 OH212844 6.363 2.314 1.970 -0.6327 0.4843 -0.1454 18757TIP3 H112845 6.404 2.390 1.928 -1.1624 1.1070 0.4503 18757TIP3 H212846 6.269 2.329 1.960 -0.7424 -0.1250 -0.0663 18758TIP3 OH212847 0.558 6.819 3.889 0.1399 -0.2585 -0.7155 18758TIP3 H112848 0.635 6.872 3.871 1.0794 -0.9632 1.0275 18758TIP3 H212849 0.560 6.750 3.822 0.6805 0.0626 -1.0347 18759TIP3 OH212850 11.190 0.713 3.434 -0.0045 -0.4323 0.1978 18759TIP3 H112851 11.152 0.646 3.377 2.0124 -1.9574 0.5331 18759TIP3 H212852 11.284 0.704 3.421 0.3882 0.9945 1.7924 18760TIP3 OH212853 10.953 3.230 10.104 -0.2242 -0.2260 0.2564 18760TIP3 H112854 10.908 3.223 10.188 -1.1760 1.1493 -0.1216 18760TIP3 H212855 11.027 3.170 10.112 -0.1086 0.1206 2.1912 18761TIP3 OH212856 2.563 7.382 9.292 0.7726 0.0297 -0.3443 18761TIP3 H112857 2.540 7.469 9.325 -0.3472 -0.5936 0.5994 18761TIP3 H212858 2.497 7.364 9.224 0.2100 -0.5735 0.3403 18762TIP3 OH212859 7.141 7.049 10.368 0.6144 0.4983 -0.1086 18762TIP3 H112860 7.223 7.001 10.357 0.0450 -1.5111 3.1678 18762TIP3 H212861 7.138 7.071 10.461 -1.1020 3.4906 -0.7388 18763TIP3 OH212862 2.666 8.022 1.722 0.1290 0.0242 -0.2552 18763TIP3 H112863 2.612 8.089 1.681 0.6080 -0.2612 -1.3944 18763TIP3 H212864 2.648 7.942 1.673 1.4602 -0.1051 -0.5756 18764TIP3 OH212865 4.152 1.057 1.003 -0.3318 -0.0996 0.6999 18764TIP3 H112866 4.068 1.033 0.962 0.0832 -1.3930 0.5815 18764TIP3 H212867 4.140 1.036 1.096 -0.1834 -0.1595 0.7048 18765TIP3 OH212868 11.219 6.219 10.675 -0.4767 0.4065 -0.3152 18765TIP3 H112869 11.206 6.295 10.732 -0.1011 -0.2968 0.7512 18765TIP3 H212870 11.293 6.244 10.620 1.4307 -0.1203 1.8413 18766TIP3 OH212871 8.836 8.063 5.018 -0.0133 0.6505 0.4076 18766TIP3 H112872 8.909 8.035 5.073 -0.3388 -1.7884 -0.2824 18766TIP3 H212873 8.875 8.078 4.932 0.2417 2.9791 0.8838 18767TIP3 OH212874 0.237 0.524 11.143 -0.1254 0.3541 -0.7253 18767TIP3 H112875 0.232 0.607 11.095 -1.7755 0.3268 -0.6545 18767TIP3 H212876 0.246 0.458 11.074 0.5307 0.5234 -0.8142 18768TIP3 OH212877 1.012 3.935 8.786 -0.7580 0.0869 0.1953 18768TIP3 H112878 1.066 4.009 8.813 -2.9900 2.0815 -0.3804 18768TIP3 H212879 0.923 3.959 8.813 -1.8341 -1.5572 -1.5900 18769TIP3 OH212880 4.804 11.451 2.802 -1.1300 -0.0793 0.0945 18769TIP3 H112881 4.899 11.453 2.815 -0.9430 1.8826 -1.1251 18769TIP3 H212882 4.785 11.362 2.772 0.3849 -0.3728 -0.0676 18770TIP3 OH212883 5.760 9.440 8.809 0.3394 -0.0278 0.0148 18770TIP3 H112884 5.707 9.428 8.731 0.5633 -1.5167 0.0716 18770TIP3 H212885 5.839 9.485 8.779 0.5099 -0.7670 -0.6557 18771TIP3 OH212886 7.038 5.212 11.275 0.5116 0.0317 0.9115 18771TIP3 H112887 7.020 5.280 11.211 0.3437 -0.5560 0.3194 18771TIP3 H212888 7.121 5.174 11.246 0.4502 -0.2173 1.0582 18772TIP3 OH212889 7.779 0.400 10.143 -0.5944 0.0976 -0.4763 18772TIP3 H112890 7.810 0.458 10.212 -1.8727 1.8064 -1.2387 18772TIP3 H212891 7.763 0.458 10.068 -1.6140 -1.2899 -1.4015 18773TIP3 OH212892 9.390 2.621 0.588 -0.1275 -0.2590 0.0025 18773TIP3 H112893 9.336 2.694 0.558 2.5689 1.3467 -1.2869 18773TIP3 H212894 9.451 2.661 0.650 0.2337 -1.8222 0.6937 18774TIP3 OH212895 3.876 6.386 11.295 0.3760 -0.1393 -0.7438 18774TIP3 H112896 3.852 6.364 11.385 1.6736 -0.4262 -0.4322 18774TIP3 H212897 3.803 6.354 11.242 0.1829 -1.1896 0.1026 18775TIP3 OH212898 11.702 2.558 2.126 0.2079 -0.3926 -0.3555 18775TIP3 H112899 11.719 2.547 2.220 -0.3463 -0.4097 -0.2534 18775TIP3 H212900 11.616 2.599 2.123 -1.0858 -2.9530 -0.9115 18776TIP3 OH212901 4.903 4.911 0.450 -0.7548 -0.2216 -0.6142 18776TIP3 H112902 4.971 4.904 0.382 -0.6751 -0.8810 -0.4712 18776TIP3 H212903 4.898 5.005 0.469 0.1127 -0.1612 -0.6299 18777TIP3 OH212904 0.089 0.221 9.921 0.0315 -0.2987 0.7526 18777TIP3 H112905 0.014 0.174 9.884 -0.2784 -0.2596 1.3213 18777TIP3 H212906 0.055 0.309 9.941 0.6072 0.1764 -0.3021 18778TIP3 OH212907 4.583 5.120 1.010 0.3654 -1.1723 -0.0686 18778TIP3 H112908 4.647 5.094 1.077 -1.5844 -1.6700 1.7025 18778TIP3 H212909 4.498 5.096 1.047 -1.2341 2.8733 -0.6329 18779TIP3 OH212910 5.061 8.185 3.991 0.0136 -0.1728 -0.3296 18779TIP3 H112911 5.026 8.188 4.080 0.1786 0.2490 -0.2805 18779TIP3 H212912 5.150 8.217 3.999 -0.5494 1.7000 -0.9386 18780TIP3 OH212913 9.618 7.094 3.046 0.3147 -0.0964 0.1356 18780TIP3 H112914 9.700 7.143 3.058 -0.1169 0.3662 1.4100 18780TIP3 H212915 9.568 7.112 3.126 0.0378 -2.4271 0.5585 18781TIP3 OH212916 8.142 5.828 1.114 -0.2318 0.2048 0.7865 18781TIP3 H112917 8.138 5.746 1.066 0.0065 1.4004 -1.4050 18781TIP3 H212918 8.222 5.821 1.166 0.4794 -0.4602 -0.3579 18782TIP3 OH212919 5.493 0.749 1.002 -0.2815 -0.4107 0.1974 18782TIP3 H112920 5.519 0.750 0.910 0.6705 0.3398 0.4612 18782TIP3 H212921 5.470 0.657 1.019 -2.3672 -0.2262 -1.2762 18783TIP3 OH212922 5.201 1.028 3.338 -0.5450 0.0849 0.4469 18783TIP3 H112923 5.243 1.049 3.421 1.9939 1.2131 -0.9913 18783TIP3 H212924 5.169 1.112 3.305 0.8863 0.1483 -0.8874 18784TIP3 OH212925 10.095 7.437 1.053 0.0436 -0.1349 -0.0917 18784TIP3 H112926 10.079 7.371 0.985 -0.7231 -0.0572 0.0045 18784TIP3 H212927 10.028 7.503 1.038 0.6039 0.4611 0.0207 18785TIP3 OH212928 8.359 5.135 10.541 0.4422 -0.8211 0.0324 18785TIP3 H112929 8.369 5.040 10.546 0.6284 -0.8328 -0.4554 18785TIP3 H212930 8.300 5.157 10.613 -0.8611 -1.4899 -0.7899 18786TIP3 OH212931 7.680 6.270 0.059 0.1364 0.5223 -0.0252 18786TIP3 H112932 7.615 6.234 0.119 -0.5996 -1.5719 -1.9296 18786TIP3 H212933 7.759 6.218 0.075 0.0353 0.1769 -0.6060 18787TIP3 OH212934 3.182 3.206 4.582 -0.3059 0.5727 -0.0197 18787TIP3 H112935 3.260 3.260 4.598 -1.2742 2.0013 0.1014 18787TIP3 H212936 3.162 3.219 4.490 -0.7033 0.6290 0.0744 18788TIP3 OH212937 4.209 4.148 1.666 0.1037 -0.0559 0.3006 18788TIP3 H112938 4.283 4.088 1.678 0.9466 1.0112 0.6031 18788TIP3 H212939 4.138 4.093 1.634 0.6793 -1.3183 1.1357 18789TIP3 OH212940 10.634 1.680 0.834 -0.3889 0.2769 -0.1962 18789TIP3 H112941 10.598 1.727 0.759 2.7944 0.0950 -2.0329 18789TIP3 H212942 10.690 1.744 0.878 -0.8219 -0.1256 0.9707 18790TIP3 OH212943 10.900 2.482 8.734 -0.4382 -0.4219 -0.4919 18790TIP3 H112944 10.840 2.545 8.694 -0.3071 -0.3186 -0.5250 18790TIP3 H212945 10.888 2.402 8.684 1.2285 0.2689 -2.0993 18791TIP3 OH212946 2.272 8.266 1.709 -0.3197 -0.1646 0.0518 18791TIP3 H112947 2.179 8.246 1.699 -0.7934 1.2929 1.1656 18791TIP3 H212948 2.273 8.356 1.741 1.5092 0.0320 -0.4889 18792TIP3 OH212949 9.348 8.482 2.119 -0.1479 -0.1336 0.5151 18792TIP3 H112950 9.271 8.503 2.170 0.4304 -0.1648 1.4305 18792TIP3 H212951 9.419 8.479 2.183 1.1413 2.5830 -0.6317 18793TIP3 OH212952 4.580 5.300 8.977 0.4890 -0.5432 -0.3328 18793TIP3 H112953 4.615 5.224 8.930 -2.1944 -0.6958 -2.3264 18793TIP3 H212954 4.490 5.275 8.997 -0.4779 2.1151 -1.0632 18794TIP3 OH212955 3.378 9.728 3.236 1.2683 0.2264 0.0577 18794TIP3 H112956 3.417 9.643 3.258 0.7837 0.0731 0.3561 18794TIP3 H212957 3.421 9.790 3.295 1.5327 0.1715 -0.0737 18795TIP3 OH212958 1.852 7.212 12.687 -1.0327 0.1678 -0.1931 18795TIP3 H112959 1.901 7.160 12.751 -0.8708 0.7444 0.1644 18795TIP3 H212960 1.782 7.154 12.657 -0.7633 -0.3043 0.0787 18796TIP3 OH212961 2.253 11.159 0.762 -0.5747 0.0303 0.1355 18796TIP3 H112962 2.187 11.121 0.704 1.0219 -0.7461 -1.2643 18796TIP3 H212963 2.326 11.180 0.704 1.0497 -0.6441 1.8430 18797TIP3 OH212964 6.994 2.223 2.697 -0.0836 -0.0188 -0.0132 18797TIP3 H112965 7.004 2.278 2.775 -0.3158 1.1290 -0.7728 18797TIP3 H212966 7.077 2.176 2.690 1.3287 2.4542 -1.0062 18798TIP3 OH212967 9.233 10.102 11.788 -0.2585 0.1923 -0.2037 18798TIP3 H112968 9.178 10.072 11.716 -0.2094 1.3861 -0.7540 18798TIP3 H212969 9.171 10.131 11.855 -0.3527 -2.5038 1.0052 18799TIP3 OH212970 6.970 4.535 8.704 -0.0749 -0.4469 -0.1828 18799TIP3 H112971 7.054 4.541 8.749 0.2762 -2.2245 -0.5310 18799TIP3 H212972 6.943 4.444 8.716 -2.2624 0.2188 0.4380 18800TIP3 OH212973 7.346 6.497 3.192 -0.4075 0.2705 -0.2394 18800TIP3 H112974 7.328 6.584 3.156 3.9824 1.2518 -0.6772 18800TIP3 H212975 7.423 6.467 3.143 0.0332 -2.5652 1.9374 18801TIP3 OH212976 4.810 0.147 9.194 -0.1211 -0.1685 -0.1034 18801TIP3 H112977 4.775 0.097 9.268 1.3099 -0.8923 0.1238 18801TIP3 H212978 4.888 0.098 9.167 -0.3023 0.3964 -1.7368 18802TIP3 OH212979 8.813 0.739 8.240 -0.2153 0.3763 -0.3160 18802TIP3 H112980 8.766 0.808 8.288 -1.1095 -1.2991 1.3680 18802TIP3 H212981 8.888 0.718 8.297 -1.4930 -1.8986 0.6748 18803TIP3 OH212982 0.355 2.308 11.442 -0.6201 0.1386 -0.1360 18803TIP3 H112983 0.389 2.264 11.520 -1.4524 -0.4234 -0.0745 18803TIP3 H212984 0.400 2.266 11.369 0.0392 0.5526 0.0207 18804TIP3 OH212985 6.090 5.745 10.617 0.8907 0.1109 0.5816 18804TIP3 H112986 6.006 5.760 10.574 1.1499 1.7758 0.5776 18804TIP3 H212987 6.092 5.808 10.688 1.4068 -1.1265 1.6974 18805TIP3 OH212988 6.099 6.806 9.454 0.5339 -0.2500 0.1707 18805TIP3 H112989 6.117 6.820 9.361 0.7875 1.6941 0.4582 18805TIP3 H212990 6.180 6.766 9.488 0.7929 -0.1207 -0.2771 18806TIP3 OH212991 6.757 10.787 3.560 0.1902 -0.1441 0.2173 18806TIP3 H112992 6.734 10.823 3.475 0.8169 -0.4435 -0.0900 18806TIP3 H212993 6.689 10.818 3.620 -0.9751 -0.9700 -0.6349 18807TIP3 OH212994 2.033 10.041 2.059 -0.2998 0.1727 -0.3833 18807TIP3 H112995 1.953 10.088 2.082 -0.1495 -0.4528 1.6820 18807TIP3 H212996 2.003 9.951 2.043 -0.1755 0.2181 -0.8534 18808TIP3 OH212997 11.462 0.487 4.354 0.1055 -0.2216 -0.0646 18808TIP3 H112998 11.544 0.444 4.328 0.1485 0.2125 -0.6696 18808TIP3 H212999 11.490 0.566 4.400 0.0351 -1.1549 1.6881 18809TIP3 OH213000 9.841 4.113 1.521 0.0342 -0.2733 0.0507 18809TIP3 H113001 9.906 4.056 1.562 1.0810 0.3081 -0.7566 18809TIP3 H213002 9.833 4.079 1.432 -0.4419 -0.0557 0.0077 18810TIP3 OH213003 0.310 0.800 12.082 -0.1490 -0.6924 -0.0459 18810TIP3 H113004 0.370 0.863 12.043 1.0723 -0.9920 1.2927 18810TIP3 H213005 0.322 0.721 12.030 0.0694 -0.5261 -0.2507 18811TIP3 OH213006 11.096 3.087 11.705 0.1725 -1.1283 -0.4961 18811TIP3 H113007 11.049 3.082 11.789 -0.7544 2.1077 -0.7150 18811TIP3 H213008 11.027 3.074 11.639 0.1353 0.3250 -0.7710 18812TIP3 OH213009 6.420 1.426 11.411 0.0910 0.2889 -0.5770 18812TIP3 H113010 6.395 1.463 11.496 0.4046 0.4517 -0.5549 18812TIP3 H213011 6.356 1.356 11.396 -1.9496 2.2350 -1.6507 18813TIP3 OH213012 5.439 6.775 2.886 0.5152 -0.2400 0.3518 18813TIP3 H113013 5.395 6.691 2.872 0.0113 0.1921 -0.7011 18813TIP3 H213014 5.384 6.839 2.841 1.3938 0.5317 0.3537 18814TIP3 OH213015 9.553 3.649 12.168 0.4560 0.1280 0.0517 18814TIP3 H113016 9.538 3.563 12.208 1.8650 0.7902 2.2055 18814TIP3 H213017 9.594 3.629 12.084 -1.4716 -1.3102 -0.6229 18815TIP3 OH213018 5.620 6.718 8.851 0.5344 0.3757 0.4104 18815TIP3 H113019 5.639 6.725 8.758 1.1673 -1.2780 0.3872 18815TIP3 H213020 5.699 6.748 8.895 0.8400 -0.3725 0.3839 18816TIP3 OH213021 4.185 7.710 10.961 -0.0930 0.1149 0.0475 18816TIP3 H113022 4.199 7.667 10.876 0.3450 1.5087 -0.6128 18816TIP3 H213023 4.208 7.801 10.946 1.1936 0.1714 2.0051 18817TIP3 OH213024 5.939 1.263 9.101 0.1563 -0.0873 -0.2247 18817TIP3 H113025 5.874 1.297 9.039 0.6047 1.4266 0.1092 18817TIP3 H213026 6.021 1.264 9.052 0.3705 0.3560 0.1436 18818TIP3 OH213027 3.937 1.083 4.714 -0.5908 0.1649 0.3578 18818TIP3 H113028 3.894 1.036 4.643 -3.0255 0.1138 1.7634 18818TIP3 H213029 3.952 1.016 4.781 -1.7205 0.8513 1.3355 18819TIP3 OH213030 1.358 5.541 12.128 0.1893 -0.2149 -0.2190 18819TIP3 H113031 1.355 5.586 12.044 1.5314 0.2390 -0.0515 18819TIP3 H213032 1.271 5.554 12.166 -0.9008 -1.6315 -2.1142 18820TIP3 OH213033 1.497 9.544 1.507 -0.4279 -0.0439 0.1118 18820TIP3 H113034 1.523 9.459 1.542 3.8820 0.6780 -0.7817 18820TIP3 H213035 1.423 9.524 1.450 0.9797 -3.4392 -0.8253 18821TIP3 OH213036 11.732 4.291 3.213 -0.1966 0.0013 0.0253 18821TIP3 H113037 11.785 4.317 3.138 -0.9670 0.0858 -0.4989 18821TIP3 H213038 11.688 4.371 3.240 -0.2114 -0.1104 0.3393 18822TIP3 OH213039 11.741 1.188 9.744 0.1456 0.4207 0.2383 18822TIP3 H113040 11.757 1.282 9.747 -2.3438 0.9235 3.0090 18822TIP3 H213041 11.801 1.150 9.809 -0.7884 0.5605 1.2221 18823TIP3 OH213042 10.087 9.193 3.463 0.1259 0.2243 -0.5103 18823TIP3 H113043 10.154 9.174 3.398 -1.6694 -0.3502 -2.3239 18823TIP3 H213044 10.029 9.256 3.420 0.1432 1.6498 1.4517 18824TIP3 OH213045 6.306 7.666 12.687 0.1008 0.0914 0.0297 18824TIP3 H113046 6.259 7.621 12.758 -0.3748 0.8328 0.2048 18824TIP3 H213047 6.392 7.625 12.685 -0.0413 -0.2561 0.7363 18825TIP3 OH213048 1.556 8.207 1.334 -0.4997 -0.0427 -0.1500 18825TIP3 H113049 1.628 8.267 1.314 0.0318 0.5340 2.8558 18825TIP3 H213050 1.558 8.142 1.265 0.6434 1.9060 -2.0757 18826TIP3 OH213051 0.084 11.326 12.112 -0.2408 0.0007 -0.2139 18826TIP3 H113052 0.055 11.240 12.143 0.2103 -0.4091 -0.8910 18826TIP3 H213053 0.112 11.372 12.191 -1.3852 -0.1172 0.2710 18827TIP3 OH213054 7.204 11.362 12.017 -0.1514 -0.9040 0.0992 18827TIP3 H113055 7.253 11.360 12.099 -1.9034 4.2090 1.6375 18827TIP3 H213056 7.113 11.348 12.044 -0.4925 -1.8766 -1.4501 18828TIP3 OH213057 3.470 1.913 1.096 0.0077 -0.4218 -0.2094 18828TIP3 H113058 3.452 1.864 1.176 0.5287 -0.2871 -0.0086 18828TIP3 H213059 3.564 1.904 1.082 0.5004 2.0934 0.8879 18829TIP3 OH213060 2.988 10.862 2.501 0.3648 0.6096 -0.2071 18829TIP3 H113061 2.989 10.852 2.406 -1.2361 -0.2797 -0.1599 18829TIP3 H213062 3.000 10.774 2.535 -2.9626 0.2147 0.3189 18830TIP3 OH213063 6.056 0.578 10.888 0.3731 -0.4668 0.7406 18830TIP3 H113064 6.077 0.639 10.816 0.6492 -0.3688 0.9027 18830TIP3 H213065 5.962 0.566 10.882 0.4005 -0.4949 0.3273 18831TIP3 OH213066 4.709 1.997 3.398 0.6777 -0.7590 0.0069 18831TIP3 H113067 4.618 2.020 3.382 0.9518 0.4685 0.1111 18831TIP3 H213068 4.706 1.936 3.471 -0.0805 -1.0269 -0.2371 18832TIP3 OH213069 0.690 10.273 4.166 -0.1930 -0.3901 -0.0913 18832TIP3 H113070 0.715 10.187 4.200 1.0570 -0.4858 -1.1871 18832TIP3 H213071 0.657 10.255 4.078 0.2840 0.2601 -0.4133 18833TIP3 OH213072 4.938 4.693 9.460 -0.3606 0.1234 -0.1183 18833TIP3 H113073 4.904 4.782 9.474 -0.7430 0.0300 -0.4318 18833TIP3 H213074 4.867 4.647 9.414 -0.0087 -0.2293 -0.3165 18834TIP3 OH213075 11.888 2.971 3.127 0.1124 -0.7137 0.1603 18834TIP3 H113076 11.819 3.033 3.102 0.3362 0.4359 2.1923 18834TIP3 H213077 11.845 2.886 3.129 -0.9212 -0.2033 0.1231 18835TIP3 OH213078 5.401 9.003 9.824 -0.1460 0.4847 -0.0343 18835TIP3 H113079 5.401 8.999 9.920 1.2500 1.1592 0.0158 18835TIP3 H213080 5.309 8.993 9.800 -0.2791 -2.2982 1.2432 18836TIP3 OH213081 6.434 9.171 1.914 -0.4342 0.3754 -0.1073 18836TIP3 H113082 6.399 9.253 1.879 -1.9334 -0.1512 0.0942 18836TIP3 H213083 6.454 9.191 2.005 0.8588 0.9755 -0.4952 18837TIP3 OH213084 5.333 6.523 2.946 0.3320 0.4325 0.0689 18837TIP3 H113085 5.246 6.483 2.938 0.5162 0.1688 -0.6575 18837TIP3 H213086 5.342 6.541 3.039 -0.5660 0.5945 0.1388 18838TIP3 OH213087 2.827 8.195 4.099 -0.2290 0.4869 0.5014 18838TIP3 H113088 2.883 8.268 4.073 0.6601 -0.3032 0.1264 18838TIP3 H213089 2.743 8.212 4.056 0.7407 0.0045 -1.6922 18839TIP3 OH213090 5.372 7.330 8.740 -0.5725 -0.4724 0.6658 18839TIP3 H113091 5.320 7.252 8.720 1.5002 -1.2140 -2.4831 18839TIP3 H213092 5.346 7.394 8.674 1.9829 -0.6837 -0.6659 18840TIP3 OH213093 5.517 7.812 1.183 0.4888 1.0842 0.1013 18840TIP3 H113094 5.603 7.849 1.162 -0.4772 2.1656 -2.3299 18840TIP3 H213095 5.467 7.886 1.218 0.3359 0.6041 0.9262 18841TIP3 OH213096 7.571 10.166 9.739 -0.1776 0.2529 1.2704 18841TIP3 H113097 7.529 10.114 9.808 1.2780 -1.0125 1.2772 18841TIP3 H213098 7.517 10.152 9.662 -0.6960 0.0070 1.6728 18842TIP3 OH213099 2.622 2.341 2.390 -0.3306 -0.0992 0.1740 18842TIP3 H113100 2.618 2.358 2.296 -0.1909 -1.0793 -0.0122 18842TIP3 H213101 2.609 2.427 2.430 0.0938 0.4063 -0.7439 18843TIP3 OH213102 11.409 0.319 0.550 -0.2864 0.2295 0.4662 18843TIP3 H113103 11.393 0.256 0.620 -0.5410 -0.4242 -0.1756 18843TIP3 H213104 11.394 0.270 0.469 -0.7205 1.1762 -0.0370 18844TIP3 OH213105 5.220 9.777 8.513 -0.3810 0.6405 0.2518 18844TIP3 H113106 5.271 9.855 8.532 -2.3334 2.0553 0.0487 18844TIP3 H213107 5.258 9.743 8.431 1.0439 0.8460 0.8056 18845TIP3 OH213108 10.221 5.678 4.420 -0.2749 0.1092 0.3608 18845TIP3 H113109 10.313 5.657 4.438 0.1233 0.9619 -0.5691 18845TIP3 H213110 10.217 5.685 4.325 -0.9906 1.4632 0.4739 18846TIP3 OH213111 6.227 5.141 3.626 0.1232 -0.4515 0.0335 18846TIP3 H113112 6.149 5.098 3.592 -0.4201 1.3380 -1.1578 18846TIP3 H213113 6.197 5.227 3.655 1.2453 -0.6068 1.8482 18847TIP3 OH213114 5.649 8.281 8.513 0.1419 -0.4190 -0.2674 18847TIP3 H113115 5.739 8.268 8.542 0.3145 0.0856 -0.5763 18847TIP3 H213116 5.603 8.202 8.541 0.6586 -0.6346 -0.0268 18848TIP3 OH213117 8.231 7.986 0.555 -0.0495 -0.6690 -0.4083 18848TIP3 H113118 8.151 7.980 0.502 -2.2567 -1.0249 2.7269 18848TIP3 H213119 8.241 8.080 0.572 -0.7052 -0.7415 0.4272 18849TIP3 OH213120 4.357 5.593 12.790 0.0246 0.4498 -0.1803 18849TIP3 H113121 4.305 5.629 12.862 -0.2295 -0.0882 -0.0832 18849TIP3 H213122 4.292 5.553 12.732 0.2245 0.9145 -0.7315 18850TIP3 OH213123 4.019 9.515 9.657 0.4090 0.4101 -0.2187 18850TIP3 H113124 4.031 9.450 9.726 -0.7119 0.7818 0.3501 18850TIP3 H213125 4.052 9.597 9.695 0.4959 0.4684 -0.4146 18851TIP3 OH213126 9.874 4.806 3.275 0.1346 0.0906 0.0504 18851TIP3 H113127 9.899 4.749 3.202 -0.3469 0.2985 -0.2806 18851TIP3 H213128 9.898 4.756 3.353 0.4091 -0.2469 -0.2481 18852TIP3 OH213129 5.533 5.662 3.986 0.2372 -0.2986 -0.1774 18852TIP3 H113130 5.534 5.591 4.050 0.8714 -0.3617 -0.2560 18852TIP3 H213131 5.491 5.735 4.032 2.9479 0.4971 1.2174 18853TIP3 OH213132 10.793 6.068 3.010 -0.0041 0.3641 0.4138 18853TIP3 H113133 10.875 6.031 3.044 -0.0964 0.6760 0.9859 18853TIP3 H213134 10.744 6.094 3.087 -0.7718 -0.0627 0.0846 18854TIP3 OH213135 4.164 1.078 11.564 -0.1885 0.3565 0.7411 18854TIP3 H113136 4.123 1.114 11.642 -0.9270 0.1415 0.4532 18854TIP3 H213137 4.128 0.990 11.555 -0.6951 0.6550 -0.2744 18855TIP3 OH213138 10.547 2.621 1.520 -0.0913 -0.3115 -0.1176 18855TIP3 H113139 10.512 2.604 1.432 -1.9754 1.4441 0.2010 18855TIP3 H213140 10.545 2.536 1.564 1.5116 -1.3541 -1.9186 18856TIP3 OH213141 5.759 1.651 12.342 -0.1151 -0.4464 -0.1198 18856TIP3 H113142 5.834 1.632 12.398 -0.1151 -1.1024 -0.3297 18856TIP3 H213143 5.779 1.607 12.260 -0.3544 0.0726 -0.4621 18857TIP3 OH213144 11.204 1.822 1.746 -0.1074 0.0266 -0.1179 18857TIP3 H113145 11.258 1.858 1.676 -0.9128 -0.5832 -1.0695 18857TIP3 H213146 11.136 1.888 1.760 0.9566 0.8978 1.2321 18858TIP3 OH213147 2.954 8.492 8.752 -0.2620 -0.4963 -0.7520 18858TIP3 H113148 2.966 8.550 8.677 0.9333 -1.1026 -1.0457 18858TIP3 H213149 3.011 8.417 8.734 -0.2965 -0.8533 0.5580 18859TIP3 OH213150 8.982 11.244 10.663 -0.0548 -0.1294 0.3491 18859TIP3 H113151 8.913 11.310 10.652 -2.2191 -2.0077 1.9160 18859TIP3 H213152 9.030 11.247 10.580 -1.6606 1.6130 -0.6109 18860TIP3 OH213153 10.881 7.395 5.212 0.0262 0.5984 0.3027 18860TIP3 H113154 10.885 7.302 5.193 -1.2640 0.5840 0.0109 18860TIP3 H213155 10.952 7.434 5.160 -0.5006 -0.0183 -0.9076 18861TIP3 OH213156 9.307 4.315 10.737 0.6666 -0.3583 0.1287 18861TIP3 H113157 9.304 4.264 10.818 1.0637 1.4934 1.3718 18861TIP3 H213158 9.217 4.316 10.706 -0.2170 1.6619 2.4077 18862TIP3 OH213159 4.282 3.977 2.161 -0.7175 0.2098 0.3680 18862TIP3 H113160 4.361 4.030 2.153 -1.1713 0.6436 -2.5365 18862TIP3 H213161 4.311 3.896 2.202 0.8607 1.0293 0.9466 18863TIP3 OH213162 9.180 10.942 9.591 0.2384 0.4429 0.0207 18863TIP3 H113163 9.219 10.937 9.678 0.6182 -3.2303 -0.2173 18863TIP3 H213164 9.086 10.955 9.608 0.1643 -1.2025 1.0895 18864TIP3 OH213165 2.299 5.134 8.643 0.1895 0.3994 -0.3358 18864TIP3 H113166 2.332 5.046 8.624 -1.0056 -0.0095 -0.6142 18864TIP3 H213167 2.224 5.144 8.585 -0.1743 1.3018 0.2690 18865TIP3 OH213168 6.709 0.148 12.417 0.3911 -0.0676 -0.0710 18865TIP3 H113169 6.791 0.187 12.448 0.9231 0.0222 -1.5042 18865TIP3 H213170 6.731 0.056 12.401 -0.2860 -0.4809 1.2322 18866TIP3 OH213171 0.233 11.280 11.664 0.4092 -0.4392 0.1433 18866TIP3 H113172 0.293 11.247 11.597 1.9827 -0.0772 1.3084 18866TIP3 H213173 0.271 11.250 11.747 1.0854 2.8772 1.1874 18867TIP3 OH213174 3.458 0.504 8.284 -0.2252 -0.0830 0.2136 18867TIP3 H113175 3.380 0.544 8.246 1.0148 1.7559 -0.5115 18867TIP3 H213176 3.524 0.510 8.216 0.9512 -0.3588 1.2869 18868TIP3 OH213177 8.811 1.730 1.018 0.1352 0.2226 -0.4007 18868TIP3 H113178 8.789 1.637 1.025 0.4124 0.1067 -1.0226 18868TIP3 H213179 8.826 1.757 1.109 -1.7242 0.1112 -0.0069 18869TIP3 OH213180 9.016 3.826 8.876 -0.2906 -0.0137 -0.2243 18869TIP3 H113181 8.965 3.746 8.864 1.6332 -1.4199 0.3654 18869TIP3 H213182 9.101 3.808 8.834 1.0739 0.7294 2.0052 18870TIP3 OH213183 3.219 1.170 8.421 0.0756 -0.4226 0.1938 18870TIP3 H113184 3.244 1.243 8.477 -1.6377 0.2634 0.1327 18870TIP3 H213185 3.212 1.207 8.333 0.2756 -0.9236 -0.0415 18871TIP3 OH213186 9.209 5.245 1.555 0.3034 -0.0820 -0.0189 18871TIP3 H113187 9.288 5.208 1.594 -1.2855 -2.2489 1.3541 18871TIP3 H213188 9.185 5.318 1.612 2.2342 1.8770 -1.5081 18872TIP3 OH213189 4.736 5.923 10.039 0.9786 0.8110 0.5450 18872TIP3 H113190 4.814 5.868 10.031 -0.8427 -1.7395 -1.5550 18872TIP3 H213191 4.689 5.885 10.114 0.9976 1.3371 0.8284 18873TIP3 OH213192 6.871 5.757 0.108 0.0911 -0.3245 0.2024 18873TIP3 H113193 6.879 5.745 0.203 -0.2490 1.2470 0.4549 18873TIP3 H213194 6.939 5.821 0.087 -0.6460 0.2729 -0.4062 18874TIP3 OH213195 6.298 9.173 12.488 -0.2024 0.2089 0.8130 18874TIP3 H113196 6.323 9.180 12.580 0.9889 -0.8097 0.5913 18874TIP3 H213197 6.370 9.124 12.447 0.6758 2.9234 -1.2004 18875TIP3 OH213198 1.165 3.886 12.260 -0.3170 -0.1194 -0.4077 18875TIP3 H113199 1.211 3.942 12.198 -2.4073 0.5385 -1.4472 18875TIP3 H213200 1.165 3.936 12.342 -2.2932 1.5900 -1.3609 18876TIP3 OH213201 3.108 7.603 8.748 -0.1664 -0.2022 -0.1106 18876TIP3 H113202 3.204 7.594 8.746 0.2671 2.6662 1.8454 18876TIP3 H213203 3.086 7.647 8.666 0.2242 -0.5751 -0.4213 18877TIP3 OH213204 11.016 8.320 3.548 -0.0517 0.0347 -0.0079 18877TIP3 H113205 11.107 8.308 3.522 -0.0551 -0.3439 0.1564 18877TIP3 H213206 11.003 8.415 3.544 0.6800 0.1976 1.0624 18878TIP3 OH213207 9.746 1.964 10.253 0.1225 -0.0812 -0.0720 18878TIP3 H113208 9.670 1.972 10.196 0.8674 0.4120 -1.0312 18878TIP3 H213209 9.713 1.985 10.340 -1.4244 -2.5261 0.0333 18879TIP3 OH213210 1.101 11.328 3.718 -0.2421 -0.5504 -0.3611 18879TIP3 H113211 1.113 11.296 3.629 1.9414 -0.4149 -0.1680 18879TIP3 H213212 1.117 11.422 3.712 2.4261 -0.8581 0.4941 18880TIP3 OH213213 8.599 7.776 1.244 -0.0380 0.4227 0.2903 18880TIP3 H113214 8.656 7.834 1.194 -1.5608 0.8518 -1.0378 18880TIP3 H213215 8.582 7.824 1.325 1.4072 0.3011 0.6947 18881TIP3 OH213216 6.182 6.739 12.691 0.1129 0.3721 -0.0115 18881TIP3 H113217 6.099 6.741 12.643 0.5265 -0.6515 -0.8071 18881TIP3 H213218 6.205 6.831 12.703 -1.6936 0.7221 1.2400 18882TIP3 OH213219 0.161 1.057 1.040 0.2576 0.4347 0.1902 18882TIP3 H113220 0.128 1.143 1.013 -0.9435 -0.3779 -1.1070 18882TIP3 H213221 0.198 1.020 0.960 1.5278 0.0600 0.9287 18883TIP3 OH213222 9.210 10.855 9.135 -0.3868 0.1443 0.1964 18883TIP3 H113223 9.243 10.770 9.103 2.2516 1.2426 -0.2834 18883TIP3 H213224 9.250 10.866 9.221 -1.8851 0.3125 0.9080 18884TIP3 OH213225 0.431 3.193 0.881 0.0734 -0.6881 0.1124 18884TIP3 H113226 0.447 3.284 0.855 -1.3871 -0.6860 -0.9091 18884TIP3 H213227 0.480 3.141 0.818 -0.4226 -0.6207 -0.3363 18885TIP3 OH213228 6.474 1.122 1.375 0.2014 0.1611 -0.0153 18885TIP3 H113229 6.485 1.117 1.470 1.9433 0.9592 -0.1267 18885TIP3 H213230 6.494 1.033 1.344 -1.1124 -0.2940 0.4020 18886TIP3 OH213231 0.456 3.199 9.757 0.1301 -0.5671 -0.2360 18886TIP3 H113232 0.430 3.261 9.825 0.3522 0.5869 -1.1630 18886TIP3 H213233 0.386 3.204 9.692 1.2765 0.5072 -1.4368 18887TIP3 OH213234 2.118 6.889 2.245 -0.2914 -0.2934 -0.2650 18887TIP3 H113235 2.037 6.853 2.209 -0.3104 0.0615 -0.5875 18887TIP3 H213236 2.094 6.918 2.333 -0.1876 -1.3672 0.1355 18888TIP3 OH213237 1.954 5.968 1.953 -0.3381 -0.2309 -0.1863 18888TIP3 H113238 1.887 5.962 1.885 0.3572 -0.1161 -0.8959 18888TIP3 H213239 1.975 6.061 1.958 -0.5426 -0.2083 0.3525 18889TIP3 OH213240 4.412 5.784 9.350 -0.1342 -0.3249 0.3869 18889TIP3 H113241 4.495 5.795 9.396 0.2026 -0.1784 -0.2575 18889TIP3 H213242 4.427 5.712 9.289 -1.1075 -1.7080 1.7024 18890TIP3 OH213243 9.757 6.679 1.647 0.5766 -0.2929 -0.3537 18890TIP3 H113244 9.849 6.656 1.634 0.3388 0.0195 -3.3383 18890TIP3 H213245 9.710 6.596 1.645 0.6202 -0.3074 -1.0577 18891TIP3 OH213246 8.133 7.542 2.242 -0.3573 0.5556 -0.1751 18891TIP3 H113247 8.219 7.570 2.211 -0.0444 0.1093 0.2740 18891TIP3 H213248 8.084 7.623 2.255 -0.3824 0.7604 -1.5038 18892TIP3 OH213249 11.606 0.471 3.188 -0.1723 -0.7243 0.2809 18892TIP3 H113250 11.666 0.542 3.211 -0.0433 -0.9943 0.8082 18892TIP3 H213251 11.572 0.495 3.102 -1.9104 1.1677 1.4106 18893TIP3 OH213252 4.633 6.951 9.641 -0.5122 -0.0352 0.1476 18893TIP3 H113253 4.569 7.020 9.656 -0.0174 0.6710 -0.8908 18893TIP3 H213254 4.636 6.940 9.546 0.1889 -0.7392 0.2395 18894TIP3 OH213255 3.995 0.175 10.935 -0.3953 -0.1466 -0.3573 18894TIP3 H113256 4.022 0.251 10.986 1.7454 -0.8793 -0.3206 18894TIP3 H213257 4.073 0.121 10.928 -1.6878 -2.0493 -0.9459 18895TIP3 OH213258 3.233 2.180 0.009 0.0236 -0.0308 0.0790 18895TIP3 H113259 3.220 2.154 0.100 2.9101 0.8032 0.8574 18895TIP3 H213260 3.274 2.104 -0.032 2.3977 0.8420 0.6312 18896TIP3 OH213261 1.361 1.685 0.967 0.0008 -1.0066 0.6353 18896TIP3 H113262 1.415 1.743 1.020 -0.3970 -1.6912 1.8392 18896TIP3 H213263 1.327 1.740 0.896 1.6702 -0.4002 0.2687 18897TIP3 OH213264 6.522 8.393 11.455 -0.1482 0.3010 -0.2345 18897TIP3 H113265 6.547 8.444 11.378 -0.7912 -0.2662 -0.8337 18897TIP3 H213266 6.516 8.303 11.424 -0.5379 0.0757 0.4524 18898TIP3 OH213267 3.716 9.987 8.991 0.1849 -0.0099 -0.2853 18898TIP3 H113268 3.676 9.905 8.963 -2.1622 0.8119 0.4787 18898TIP3 H213269 3.751 10.026 8.910 0.0487 -1.0890 -0.8739 18899TIP3 OH213270 3.520 11.315 3.465 0.1707 -0.2962 0.1461 18899TIP3 H113271 3.451 11.337 3.528 0.4568 0.8610 0.0643 18899TIP3 H213272 3.472 11.293 3.385 -0.1274 -0.2836 0.3179 18900TIP3 OH213273 1.688 0.222 2.321 0.3928 0.0378 -0.0683 18900TIP3 H113274 1.692 0.283 2.247 -0.6677 -1.5764 -1.5061 18900TIP3 H213275 1.703 0.278 2.398 2.4893 1.6319 -1.5033 18901TIP3 OH213276 11.588 2.886 1.771 0.1872 -0.0229 1.0297 18901TIP3 H113277 11.503 2.920 1.799 0.5380 1.4984 0.3516 18901TIP3 H213278 11.645 2.963 1.771 0.8976 -0.4930 -1.0584 18902TIP3 OH213279 2.173 8.647 10.045 0.3482 0.1571 -0.3371 18902TIP3 H113280 2.260 8.651 10.086 0.3680 1.1419 -0.4557 18902TIP3 H213281 2.183 8.693 9.962 0.6271 -2.8441 -2.1261 18903TIP3 OH213282 11.868 4.131 11.007 0.1054 0.6206 -0.1966 18903TIP3 H113283 11.878 4.219 11.043 0.4371 1.6710 -2.6699 18903TIP3 H213284 11.953 4.090 11.021 1.1608 1.9988 -2.1490 18904TIP3 OH213285 7.072 7.194 7.622 0.1133 0.0563 0.0917 18904TIP3 H113286 7.024 7.271 7.653 0.0434 0.9404 -2.0453 18904TIP3 H213287 7.157 7.228 7.595 0.8530 -0.9948 0.9669 18905TIP3 OH213288 8.001 4.523 10.330 -0.2940 -0.3706 0.0533 18905TIP3 H113289 8.062 4.519 10.257 -1.3126 -0.0476 -0.8378 18905TIP3 H213290 7.975 4.615 10.334 -1.7930 -0.7483 -0.4955 18906TIP3 OH213291 2.748 11.215 4.939 0.5603 -0.1648 0.4478 18906TIP3 H113292 2.729 11.220 5.032 -0.5796 -1.4945 0.3206 18906TIP3 H213293 2.838 11.182 4.935 0.7302 0.2177 1.0794 18907TIP3 OH213294 6.722 6.469 3.749 -0.3872 0.6108 -0.1484 18907TIP3 H113295 6.815 6.464 3.725 -0.0407 -2.6060 1.3471 18907TIP3 H213296 6.675 6.464 3.666 0.7603 1.2072 -0.8515 18908TIP3 OH213297 8.779 5.005 3.339 0.0743 0.2185 -0.6385 18908TIP3 H113298 8.852 5.030 3.283 1.2451 -0.6527 0.4400 18908TIP3 H213299 8.733 4.936 3.291 -0.7234 1.4821 -1.7894 18909TIP3 OH213300 11.588 1.190 8.945 0.1532 -0.0027 -0.2002 18909TIP3 H113301 11.567 1.202 8.852 -1.6854 -0.2615 0.1472 18909TIP3 H213302 11.513 1.227 8.992 0.8492 -0.2665 1.1757 18910TIP3 OH213303 10.035 0.163 10.880 0.4170 0.3606 0.4788 18910TIP3 H113304 9.999 0.105 10.813 0.2204 0.6233 0.3603 18910TIP3 H213305 9.973 0.157 10.953 0.5452 0.2047 0.5794 18911TIP3 OH213306 9.767 5.095 4.101 0.4864 -0.5865 0.4320 18911TIP3 H113307 9.837 5.136 4.152 2.8487 -1.1776 -2.0957 18911TIP3 H213308 9.804 5.084 4.014 -3.0265 -0.3636 -1.2762 18912TIP3 OH213309 8.346 7.365 10.543 -0.1561 -0.2830 0.4760 18912TIP3 H113310 8.372 7.274 10.559 -0.8517 -0.4900 0.4836 18912TIP3 H213311 8.428 7.412 10.532 0.2155 -1.4896 -2.9147 18913TIP3 OH213312 10.350 3.931 12.294 0.2120 -0.2220 -0.1113 18913TIP3 H113313 10.421 3.911 12.354 -0.4910 -1.7284 0.2681 18913TIP3 H213314 10.377 4.012 12.251 1.0836 0.4963 1.6812 18914TIP3 OH213315 11.200 4.601 10.252 0.1723 -0.2557 0.6514 18914TIP3 H113316 11.234 4.512 10.265 0.0519 -0.3093 0.5961 18914TIP3 H213317 11.269 4.658 10.288 -0.3361 -0.4120 1.9355 18915TIP3 OH213318 2.346 3.970 1.753 -0.3722 0.2756 -0.3986 18915TIP3 H113319 2.332 4.044 1.811 1.0930 0.4029 -0.1673 18915TIP3 H213320 2.438 3.977 1.726 -0.3388 -1.1605 -0.7728 18916TIP3 OH213321 10.588 6.428 12.622 0.3544 -0.0507 -0.5188 18916TIP3 H113322 10.636 6.510 12.609 0.6095 -0.0541 0.3384 18916TIP3 H213323 10.638 6.363 12.573 -0.3143 0.4488 -1.8961 18917TIP3 OH213324 1.290 8.057 12.806 0.2158 -0.1615 0.1508 18917TIP3 H113325 1.297 8.151 12.822 0.8052 -0.1200 -0.3543 18917TIP3 H213326 1.251 8.050 12.718 -0.4049 -0.3962 0.4340 18918TIP3 OH213327 7.014 10.568 10.669 -0.1430 0.0994 -0.6347 18918TIP3 H113328 7.077 10.576 10.740 -1.2681 -1.7270 0.6442 18918TIP3 H213329 6.984 10.658 10.653 -1.0519 0.4247 2.3677 18919TIP3 OH213330 9.140 3.581 3.453 -0.2438 -0.2384 -0.2520 18919TIP3 H113331 9.205 3.524 3.411 0.7530 1.7123 -1.4949 18919TIP3 H213332 9.110 3.531 3.529 0.9754 -2.1718 -0.9695 18920TIP3 OH213333 10.816 5.140 9.089 -0.0708 0.1843 -0.0456 18920TIP3 H113334 10.730 5.103 9.071 -0.0391 0.1387 -0.1009 18920TIP3 H213335 10.856 5.153 9.003 -0.5829 1.5570 -0.1032 18921TIP3 OH213336 1.673 9.290 3.365 0.0039 0.5323 -0.1557 18921TIP3 H113337 1.589 9.336 3.361 0.0049 0.6723 1.0653 18921TIP3 H213338 1.736 9.357 3.388 0.0886 0.0553 1.1091 18922TIP3 OH213339 6.469 3.047 12.785 0.0594 0.3307 -0.2000 18922TIP3 H113340 6.518 3.115 12.739 -0.5205 -1.2908 -3.5173 18922TIP3 H213341 6.528 2.971 12.786 -0.4015 -0.0298 0.6880 18923TIP3 OH213342 8.043 0.720 8.557 -0.2897 0.0425 0.1421 18923TIP3 H113343 8.076 0.690 8.472 0.4079 1.1636 -0.0050 18923TIP3 H213344 7.965 0.667 8.572 0.2553 -1.0075 -0.6309 18924TIP3 OH213345 1.412 1.394 10.019 0.0822 -0.0118 0.3111 18924TIP3 H113346 1.406 1.309 10.062 -1.2107 0.5396 1.3280 18924TIP3 H213347 1.501 1.399 9.986 -0.5437 -2.9108 -2.2812 18925TIP3 OH213348 9.647 4.897 9.071 -0.4658 0.0206 0.1602 18925TIP3 H113349 9.724 4.942 9.037 -0.2789 0.2826 0.9162 18925TIP3 H213350 9.657 4.807 9.042 -0.5077 0.3166 -0.8005 18926TIP3 OH213351 7.420 8.468 11.460 0.7105 -0.3366 0.0833 18926TIP3 H113352 7.402 8.450 11.368 1.2042 -1.6366 0.2206 18926TIP3 H213353 7.420 8.382 11.502 -1.9224 0.3611 1.7807 18927TIP3 OH213354 9.566 11.925 2.267 0.5015 0.3635 -0.4551 18927TIP3 H113355 9.643 11.879 2.234 1.3813 0.7639 0.9476 18927TIP3 H213356 9.571 11.916 2.362 -1.3368 0.1892 -0.3488 18928TIP3 OH213357 5.263 2.153 9.251 -0.1477 -0.2516 0.4016 18928TIP3 H113358 5.305 2.067 9.262 -0.4579 -0.1888 2.4633 18928TIP3 H213359 5.228 2.173 9.337 -0.1802 1.9150 -0.0745 18929TIP3 OH213360 1.748 2.714 0.810 -0.6428 0.0220 0.1812 18929TIP3 H113361 1.823 2.656 0.801 -0.6330 0.0115 0.3377 18929TIP3 H213362 1.786 2.798 0.837 -0.1978 1.2105 -3.5069 18930TIP3 OH213363 6.027 9.699 0.419 0.0009 -0.3877 0.0967 18930TIP3 H113364 6.105 9.746 0.389 -0.7571 0.0230 -1.3284 18930TIP3 H213365 6.027 9.618 0.369 0.1598 -0.9473 0.9938 18931TIP3 OH213366 0.802 1.012 10.656 -1.0869 -0.1445 0.0091 18931TIP3 H113367 0.775 0.920 10.665 -0.6345 -0.2640 0.1706 18931TIP3 H213368 0.839 1.034 10.741 -1.0634 0.1474 -0.0779 18932TIP3 OH213369 9.556 2.625 11.341 0.1449 0.5074 -0.0626 18932TIP3 H113370 9.560 2.690 11.411 0.6674 0.5911 -0.1636 18932TIP3 H213371 9.541 2.677 11.262 0.4559 0.4982 -0.1295 18933TIP3 OH213372 7.145 2.495 4.081 -0.0133 0.2483 -0.2824 18933TIP3 H113373 7.194 2.543 4.147 -0.3161 -1.0285 0.9352 18933TIP3 H213374 7.072 2.456 4.129 0.6568 -2.0523 -1.0078 18934TIP3 OH213375 1.557 8.902 2.215 0.0021 -0.1673 -0.3951 18934TIP3 H113376 1.530 8.882 2.305 1.6786 1.6193 0.5641 18934TIP3 H213377 1.627 8.838 2.196 0.3764 0.1285 -0.0238 18935TIP3 OH213378 0.027 5.930 10.748 0.4846 1.1987 -0.3725 18935TIP3 H113379 0.070 6.015 10.736 -1.5865 2.1524 -1.7480 18935TIP3 H213380 -0.061 5.952 10.777 -0.0819 -0.4865 -0.7072 18936TIP3 OH213381 4.097 3.090 0.841 -0.2804 -0.1316 0.7458 18936TIP3 H113382 4.040 3.127 0.773 -0.5444 -1.1864 0.3736 18936TIP3 H213383 4.042 3.027 0.887 0.6441 -1.3660 0.2138 18937TIP3 OH213384 4.857 3.600 9.326 -0.3347 0.4964 -0.2555 18937TIP3 H113385 4.822 3.670 9.382 -0.1453 0.4303 -0.0544 18937TIP3 H213386 4.915 3.550 9.384 0.9370 1.2304 -0.8504 18938TIP3 OH213387 9.431 2.724 12.816 -0.3246 0.1184 -0.3782 18938TIP3 H113388 9.516 2.753 12.848 -0.5321 1.9645 -1.3488 18938TIP3 H213389 9.450 2.662 12.747 0.3852 2.2856 -2.2611 18939TIP3 OH213390 10.099 9.375 1.546 -0.0776 -0.1583 -0.0662 18939TIP3 H113391 10.137 9.462 1.554 3.3016 -1.5765 0.7818 18939TIP3 H213392 10.134 9.341 1.464 -2.7178 -0.2391 -1.2784 18940TIP3 OH213393 3.633 5.691 11.973 0.0907 0.2561 0.4321 18940TIP3 H113394 3.697 5.750 11.933 -0.5210 0.3489 -0.4222 18940TIP3 H213395 3.629 5.719 12.065 1.5860 -0.0277 0.6196 18941TIP3 OH213396 7.935 9.204 4.059 0.3261 0.0150 -0.1100 18941TIP3 H113397 7.930 9.225 4.152 1.4904 0.6319 -0.1695 18941TIP3 H213398 7.863 9.254 4.020 0.7400 0.9253 0.2706 18942TIP3 OH213399 4.319 3.079 8.127 -0.4305 -0.0786 0.4073 18942TIP3 H113400 4.407 3.041 8.133 -0.2230 0.5066 1.3415 18942TIP3 H213401 4.261 3.007 8.151 -0.2021 -0.4516 -0.1490 18943TIP3 OH213402 0.850 3.413 0.726 0.3597 0.1746 -0.1155 18943TIP3 H113403 0.819 3.465 0.652 1.6385 0.8321 -0.2126 18943TIP3 H213404 0.870 3.327 0.688 -1.1445 -0.2255 -0.0739 18944TIP3 OH213405 5.469 11.222 1.201 -0.0621 -0.0760 0.0699 18944TIP3 H113406 5.451 11.130 1.220 -1.0966 -0.1828 -1.3201 18944TIP3 H213407 5.564 11.226 1.189 0.1292 -0.7385 1.1772 18945TIP3 OH213408 8.593 11.444 10.760 -0.0682 0.8463 -0.1590 18945TIP3 H113409 8.602 11.358 10.801 -1.8332 -0.2651 -1.9295 18945TIP3 H213410 8.515 11.482 10.800 -0.6377 0.6007 -1.0014 18946TIP3 OH213411 5.938 11.491 0.947 0.1240 -0.3332 0.4948 18946TIP3 H113412 5.933 11.509 1.041 -0.1899 0.1887 0.3820 18946TIP3 H213413 5.905 11.570 0.905 -0.7540 -0.9628 -0.0409 18947TIP3 OH213414 9.497 3.190 3.929 0.2256 0.5293 0.3059 18947TIP3 H113415 9.483 3.108 3.881 0.4463 -0.3229 1.6489 18947TIP3 H213416 9.590 3.211 3.915 0.3647 0.1193 0.6150 18948TIP3 OH213417 4.921 10.267 3.405 -0.4374 0.2835 0.3023 18948TIP3 H113418 4.869 10.330 3.454 0.2878 -1.4317 3.5838 18948TIP3 H213419 4.860 10.196 3.384 0.0035 -0.7718 2.3246 18949TIP3 OH213420 2.302 8.911 2.753 -0.6511 -0.0039 1.1309 18949TIP3 H113421 2.268 8.840 2.698 -0.1286 -0.8354 1.8488 18949TIP3 H213422 2.337 8.974 2.691 -0.6342 -0.6383 0.4772 18950TIP3 OH213423 10.005 6.579 1.605 0.7118 0.4262 0.1472 18950TIP3 H113424 9.982 6.487 1.603 1.3754 0.2501 0.2924 18950TIP3 H213425 10.073 6.588 1.537 -0.1881 1.0505 -0.7071 18951TIP3 OH213426 6.615 3.048 3.427 -0.0469 0.2006 -0.4426 18951TIP3 H113427 6.538 3.104 3.431 -0.6523 -0.5601 -1.1960 18951TIP3 H213428 6.582 2.959 3.436 0.6335 -0.1990 -1.5879 18952TIP3 OH213429 5.394 9.293 10.073 -0.8137 -0.3366 -0.0357 18952TIP3 H113430 5.437 9.364 10.026 -1.8199 0.1344 -0.2631 18952TIP3 H213431 5.409 9.312 10.165 -0.1695 -0.4152 -0.1202 18953TIP3 OH213432 5.344 7.191 9.250 0.1016 -0.0574 0.2520 18953TIP3 H113433 5.327 7.280 9.220 -0.4870 -0.6992 -1.4561 18953TIP3 H213434 5.435 7.174 9.227 0.9336 0.7920 2.5707 18954TIP3 OH213435 7.209 3.474 10.891 -0.3706 0.0952 0.2817 18954TIP3 H113436 7.209 3.386 10.853 1.4225 -0.1410 0.7028 18954TIP3 H213437 7.144 3.470 10.961 0.1774 -1.1418 0.7580 18955TIP3 OH213438 5.025 1.660 10.324 0.7858 0.1876 -0.3350 18955TIP3 H113439 5.018 1.754 10.309 1.6958 0.5392 1.1432 18955TIP3 H213440 4.935 1.628 10.322 0.3112 1.3657 0.6119 18956TIP3 OH213441 10.618 9.955 10.418 0.1113 -0.3172 -0.8086 18956TIP3 H113442 10.656 9.968 10.505 -0.8195 -0.5230 -0.3602 18956TIP3 H213443 10.685 9.907 10.369 0.0953 -1.4428 0.2408 18957TIP3 OH213444 4.150 3.140 0.051 0.4353 -0.8989 0.0508 18957TIP3 H113445 4.114 3.178 -0.029 -1.0902 -0.8313 0.7259 18957TIP3 H213446 4.219 3.081 0.021 -0.9445 -1.8429 -1.4199 18958TIP3 OH213447 3.535 9.596 10.749 -0.2391 -0.4266 0.4097 18958TIP3 H113448 3.530 9.624 10.841 0.8091 1.2167 0.0008 18958TIP3 H213449 3.502 9.506 10.750 0.1103 -0.5770 2.4548 18959TIP3 OH213450 3.728 7.546 11.477 0.8222 -0.1009 -0.4600 18959TIP3 H113451 3.721 7.639 11.459 0.5710 0.0900 0.5895 18959TIP3 H213452 3.715 7.504 11.392 -0.7203 0.7456 -0.6737 18960TIP3 OH213453 11.477 3.599 11.677 -0.3049 -0.3619 0.5036 18960TIP3 H113454 11.418 3.570 11.607 1.6570 -1.7855 -0.6642 18960TIP3 H213455 11.531 3.667 11.637 0.0275 -0.3117 1.0203 18961TIP3 OH213456 9.735 4.160 9.053 -0.2720 -0.0251 -0.1644 18961TIP3 H113457 9.814 4.106 9.052 0.4453 0.9356 -2.1735 18961TIP3 H213458 9.665 4.100 9.080 0.9020 -1.2755 0.2215 18962TIP3 OH213459 8.574 4.826 9.907 -0.1065 0.1124 0.4894 18962TIP3 H113460 8.531 4.888 9.966 -1.3559 -1.0608 0.8726 18962TIP3 H213461 8.645 4.789 9.959 -0.8028 -0.4499 1.0540 18963TIP3 OH213462 7.378 0.605 1.012 -0.1254 0.7657 0.8241 18963TIP3 H113463 7.371 0.635 1.102 -1.9863 2.0010 0.3393 18963TIP3 H213464 7.453 0.546 1.011 -0.6950 -0.1127 3.3971 18964TIP3 OH213465 7.873 10.550 12.705 -0.4548 -0.0756 0.0615 18964TIP3 H113466 7.942 10.501 12.748 0.3480 -0.1302 -1.2263 18964TIP3 H213467 7.822 10.483 12.658 -0.4122 0.1315 -0.2850 18965TIP3 OH213468 11.820 3.181 8.003 -0.1626 0.0625 -0.0852 18965TIP3 H113469 11.752 3.116 8.016 0.0616 -0.3645 -0.9640 18965TIP3 H213470 11.882 3.140 7.942 -0.4153 1.3610 -1.2767 18966TIP3 OH213471 7.035 3.175 3.569 -0.1000 0.4968 0.0370 18966TIP3 H113472 7.059 3.159 3.477 0.8696 1.0458 0.1767 18966TIP3 H213473 7.114 3.151 3.618 -0.7184 -0.0762 0.7608 18967TIP3 OH213474 3.324 7.659 11.600 -0.4126 0.2697 0.4464 18967TIP3 H113475 3.366 7.695 11.678 0.6823 -0.5452 0.2450 18967TIP3 H213476 3.394 7.651 11.536 -1.0259 -0.3834 -0.1593 18968TIP3 OH213477 6.818 10.708 9.893 -0.5558 0.1587 -0.2917 18968TIP3 H113478 6.872 10.783 9.917 -1.7504 0.6674 0.8966 18968TIP3 H213479 6.783 10.675 9.976 -1.6242 -0.5080 -0.9737 18969TIP3 OH213480 0.240 5.083 11.769 0.2740 -0.6804 0.0240 18969TIP3 H113481 0.172 5.017 11.784 0.2217 -0.9003 -1.0665 18969TIP3 H213482 0.315 5.053 11.820 -0.1198 -0.9636 0.4472 18970TIP3 OH213483 2.065 4.174 8.913 0.7277 -0.0764 0.1770 18970TIP3 H113484 2.036 4.221 8.835 0.4445 -2.2500 -1.1144 18970TIP3 H213485 2.034 4.084 8.901 2.1447 -0.9028 1.9942 18971TIP3 OH213486 8.516 11.825 2.695 -0.5152 0.1724 0.0929 18971TIP3 H113487 8.598 11.838 2.646 0.4614 -1.0677 1.3342 18971TIP3 H213488 8.473 11.911 2.691 2.2408 1.7891 1.8819 18972TIP3 OH213489 5.780 11.716 12.299 0.2015 -0.5902 0.1183 18972TIP3 H113490 5.844 11.741 12.365 1.0289 -1.0869 -0.4716 18972TIP3 H213491 5.764 11.795 12.248 -0.0792 -0.3253 0.6217 18973TIP3 OH213492 10.283 11.058 10.963 0.4129 -0.1595 0.3671 18973TIP3 H113493 10.299 10.970 10.996 1.2435 0.0744 0.6134 18973TIP3 H213494 10.271 11.046 10.869 -0.3465 -0.6331 0.5148 18974TIP3 OH213495 3.495 11.333 9.407 0.1712 -0.1717 -0.0764 18974TIP3 H113496 3.422 11.301 9.353 -0.6387 0.6599 0.5026 18974TIP3 H213497 3.459 11.408 9.453 2.2322 2.1674 -1.9908 18975TIP3 OH213498 3.920 2.824 12.701 -0.8310 0.5596 0.5182 18975TIP3 H113499 3.845 2.787 12.749 -0.3894 -0.7022 0.2743 18975TIP3 H213500 3.928 2.768 12.624 -0.2025 1.2640 0.0656 18976TIP3 OH213501 6.210 3.838 3.228 0.0988 0.6449 -0.3975 18976TIP3 H113502 6.229 3.922 3.186 0.7574 0.8741 0.3275 18976TIP3 H213503 6.295 3.806 3.256 -0.3054 0.4645 0.6762 18977TIP3 OH213504 1.021 1.351 1.838 0.7968 0.0333 -0.4759 18977TIP3 H113505 0.987 1.394 1.759 1.0938 2.1844 0.5113 18977TIP3 H213506 0.957 1.373 1.906 -0.0814 -2.7734 -0.2805 18978TIP3 OH213507 1.401 7.414 3.423 1.0852 -0.1594 -0.5035 18978TIP3 H113508 1.329 7.365 3.463 0.3464 0.2345 -1.3266 18978TIP3 H213509 1.432 7.472 3.492 -0.0103 0.3425 -0.4127 18979TIP3 OH213510 10.796 4.850 9.163 -0.0262 0.0188 0.3735 18979TIP3 H113511 10.754 4.900 9.093 -0.4636 -0.4196 0.3190 18979TIP3 H213512 10.753 4.879 9.243 2.1055 2.3044 0.7966 18980TIP3 OH213513 0.562 5.570 1.018 -0.2655 -0.3065 -0.2965 18980TIP3 H113514 0.641 5.612 0.983 0.0533 -1.4118 -0.9587 18980TIP3 H213515 0.576 5.569 1.113 -0.3395 1.1526 -0.2431 18981TIP3 OH213516 9.597 0.628 12.461 0.6018 -0.0119 -0.4781 18981TIP3 H113517 9.682 0.649 12.499 -0.1067 -0.4263 1.3982 18981TIP3 H213518 9.593 0.532 12.463 0.4203 -0.0323 -1.3428 18982TIP3 OH213519 7.836 5.324 3.305 0.4236 -0.1424 0.0217 18982TIP3 H113520 7.914 5.327 3.361 -0.1354 -0.7394 0.8597 18982TIP3 H213521 7.849 5.394 3.242 1.9474 -0.6469 -0.2608 18983TIP3 OH213522 1.366 6.818 11.672 0.0689 0.0823 -0.0296 18983TIP3 H113523 1.454 6.796 11.645 0.3919 2.5103 -1.2134 18983TIP3 H213524 1.378 6.880 11.745 -0.5965 0.9467 -0.6251 18984TIP3 OH213525 10.717 3.952 3.217 0.5108 0.7262 0.6795 18984TIP3 H113526 10.798 3.916 3.180 0.3690 1.6634 -0.5928 18984TIP3 H213527 10.649 3.929 3.154 0.1811 1.9398 0.5622 18985TIP3 OH213528 8.570 3.174 3.553 0.2830 0.1802 -0.1330 18985TIP3 H113529 8.479 3.155 3.529 0.0707 1.6138 -0.5189 18985TIP3 H213530 8.611 3.087 3.560 -1.2672 -0.5258 0.7467 18986TIP3 OH213531 7.767 10.159 10.662 -0.4478 0.1787 0.1342 18986TIP3 H113532 7.772 10.216 10.739 -1.7452 -0.4657 0.7362 18986TIP3 H213533 7.856 10.124 10.653 -0.0248 1.0684 0.7091 18987TIP3 OH213534 2.920 9.623 9.860 0.0359 0.3139 0.3503 18987TIP3 H113535 2.902 9.548 9.802 -0.9172 1.4443 -0.8759 18987TIP3 H213536 3.013 9.616 9.880 1.0045 1.0591 -3.1676 18988TIP3 OH213537 0.771 3.504 1.567 -0.0056 -0.3231 -0.7727 18988TIP3 H113538 0.776 3.483 1.474 -0.5270 0.7345 -1.0522 18988TIP3 H213539 0.841 3.567 1.581 -1.3170 1.2293 -0.9538 18989TIP3 OH213540 11.494 10.122 3.411 -0.2194 0.5212 -0.3597 18989TIP3 H113541 11.577 10.122 3.459 -1.1529 -1.1256 1.4073 18989TIP3 H213542 11.511 10.176 3.334 2.8897 -0.7633 -0.7532 18990TIP3 OH213543 4.518 8.785 10.057 -0.1445 -0.3953 0.0706 18990TIP3 H113544 4.425 8.767 10.068 0.2763 -2.2543 0.9761 18990TIP3 H213545 4.550 8.802 10.145 0.4669 -0.2325 -0.1795 18991TIP3 OH213546 10.964 0.105 12.261 0.0713 0.3285 0.0914 18991TIP3 H113547 10.939 0.094 12.169 0.1249 -0.1813 0.1316 18991TIP3 H213548 10.891 0.068 12.311 1.1245 -1.7454 0.1951 18992TIP3 OH213549 3.825 11.174 4.152 -0.5899 0.3161 -0.7801 18992TIP3 H113550 3.813 11.091 4.199 -1.4117 -0.6783 -2.6375 18992TIP3 H213551 3.876 11.150 4.075 1.8449 2.1336 0.1553 18993TIP3 OH213552 4.145 0.773 11.539 -0.2928 -0.1665 -0.0204 18993TIP3 H113553 4.126 0.682 11.514 -0.2582 0.2496 -1.6793 18993TIP3 H213554 4.233 0.789 11.505 -0.7765 0.8540 -0.8433 18994TIP3 OH213555 11.253 0.078 4.402 -0.1924 -0.2819 0.2322 18994TIP3 H113556 11.328 0.070 4.343 1.0012 -0.4973 1.7297 18994TIP3 H213557 11.267 0.012 4.469 -0.2323 1.4848 2.0890 18995TIP3 OH213558 5.733 2.375 3.791 0.6650 -0.0662 0.4590 18995TIP3 H113559 5.668 2.327 3.740 0.1935 1.2666 -0.2444 18995TIP3 H213560 5.814 2.325 3.781 0.0076 -1.1560 0.4432 18996TIP3 OH213561 10.991 9.329 2.462 -0.4356 0.2852 -1.0648 18996TIP3 H113562 11.064 9.383 2.490 -1.6831 1.8604 -0.6641 18996TIP3 H213563 11.025 9.277 2.389 1.1239 0.7992 -0.7256 18997TIP3 OH213564 8.779 0.033 9.833 0.4662 0.3200 -0.4042 18997TIP3 H113565 8.758 0.125 9.850 2.7730 0.9413 -0.5211 18997TIP3 H213566 8.798 0.030 9.740 -0.0341 -0.3942 -0.4899 18998TIP3 OH213567 4.955 4.293 8.326 -0.2349 0.0966 0.0595 18998TIP3 H113568 4.935 4.202 8.303 1.3900 0.3486 -2.7543 18998TIP3 H213569 5.049 4.302 8.311 -0.1840 2.0474 1.1671 18999TIP3 OH213570 4.998 5.228 3.570 -0.4328 -0.0404 0.0390 18999TIP3 H113571 5.007 5.323 3.572 2.7272 -0.1985 -0.7498 18999TIP3 H213572 5.039 5.199 3.652 -1.4343 -0.7592 0.3038 19000TIP3 OH213573 1.950 5.947 2.573 0.6853 0.2299 0.3614 19000TIP3 H113574 1.866 5.933 2.529 0.4531 0.8545 0.6106 19000TIP3 H213575 1.928 5.959 2.665 0.9423 1.5744 0.2589 19001TIP3 OH213576 5.804 4.775 10.809 -0.3091 0.3464 0.9197 19001TIP3 H113577 5.833 4.786 10.900 1.5452 -0.5452 0.4760 19001TIP3 H213578 5.798 4.680 10.797 1.0305 0.3933 -0.3283 19002TIP3 OH213579 6.883 7.243 11.517 0.2043 0.3551 -0.0667 19002TIP3 H113580 6.887 7.187 11.440 0.6104 -3.0087 2.2100 19002TIP3 H213581 6.969 7.287 11.519 1.4326 -1.9252 0.0575 19003TIP3 OH213582 9.129 4.705 4.688 -0.3553 0.2255 0.1036 19003TIP3 H113583 9.224 4.719 4.688 -0.3736 1.0559 -2.4615 19003TIP3 H213584 9.094 4.776 4.743 0.4296 1.3404 -0.7762 19004TIP3 OH213585 1.963 11.590 4.374 -0.3579 0.0305 -0.2067 19004TIP3 H113586 1.984 11.516 4.432 -1.1087 -0.2416 -0.2641 19004TIP3 H213587 1.953 11.665 4.433 1.7139 0.3980 -0.2703 19005TIP3 OH213588 8.672 4.482 3.218 -0.6111 0.3477 0.0505 19005TIP3 H113589 8.722 4.405 3.244 -2.6330 -1.3036 -0.6669 19005TIP3 H213590 8.681 4.543 3.291 0.6225 -0.7624 0.8650 19006TIP3 OH213591 8.831 2.680 3.619 -0.3081 -0.4280 -0.0971 19006TIP3 H113592 8.857 2.741 3.688 -1.9759 0.4694 -0.2086 19006TIP3 H213593 8.747 2.644 3.648 -1.2030 0.1815 -1.7365 19007TIP3 OH213594 11.530 4.024 9.102 0.0053 0.1070 0.1039 19007TIP3 H113595 11.536 4.120 9.097 -2.1549 0.2614 -0.2952 19007TIP3 H213596 11.467 4.008 9.172 -0.4122 -1.0063 -0.5175 19008TIP3 OH213597 2.967 8.950 11.258 0.1262 -0.0715 0.0704 19008TIP3 H113598 2.989 8.966 11.350 0.1845 -1.6115 0.3444 19008TIP3 H213599 2.953 8.856 11.253 -2.4147 0.3073 -0.9742 19009TIP3 OH213600 7.182 3.000 3.068 -0.3265 -0.0114 -0.0436 19009TIP3 H113601 7.125 3.013 2.992 -0.5898 -0.5774 0.0521 19009TIP3 H213602 7.176 2.906 3.087 0.2925 0.0042 0.2422 19010TIP3 OH213603 8.936 10.733 4.032 0.2394 -0.2966 0.3069 19010TIP3 H113604 8.891 10.817 4.039 1.2524 0.5299 -2.0996 19010TIP3 H213605 8.984 10.725 4.115 0.3040 1.6250 0.4969 19011TIP3 OH213606 4.355 1.210 2.769 0.6763 -0.2330 -0.0668 19011TIP3 H113607 4.370 1.239 2.859 1.1384 1.8575 -0.7649 19011TIP3 H213608 4.406 1.129 2.761 -1.0171 -1.6304 2.1094 19012TIP3 OH213609 7.655 11.747 12.410 0.1414 -0.8241 0.1925 19012TIP3 H113610 7.583 11.756 12.348 -0.6405 -0.4947 1.1221 19012TIP3 H213611 7.720 11.810 12.380 -0.8034 0.3309 0.4756 19013TIP3 OH213612 11.369 7.058 12.099 -0.3947 -0.2013 0.2114 19013TIP3 H113613 11.370 7.032 12.007 -0.7096 2.5024 -0.6270 19013TIP3 H213614 11.415 6.987 12.144 0.2927 -1.3161 -2.0839 19014TIP3 OH213615 7.742 7.399 1.784 0.1502 -0.0197 0.2626 19014TIP3 H113616 7.727 7.410 1.878 0.6440 0.7598 0.2529 19014TIP3 H213617 7.713 7.309 1.766 -0.8175 0.1378 0.9761 19015TIP3 OH213618 8.128 9.565 12.442 0.3980 0.6068 -0.3416 19015TIP3 H113619 8.223 9.553 12.444 0.2476 -0.8233 -0.8651 19015TIP3 H213620 8.092 9.478 12.460 -0.8318 1.2841 0.6720 19016TIP3 OH213621 8.403 3.707 2.980 0.2762 -0.2003 0.1984 19016TIP3 H113622 8.419 3.782 2.922 1.4928 -1.2106 -0.7940 19016TIP3 H213623 8.333 3.658 2.936 -0.3624 0.1942 0.7389 19017TIP3 OH213624 10.273 3.881 2.796 -0.9779 -0.0168 -0.4129 19017TIP3 H113625 10.303 3.793 2.816 -0.6363 0.2577 0.3566 19017TIP3 H213626 10.313 3.902 2.712 2.0353 0.7494 1.0570 19018TIP3 OH213627 2.633 4.988 0.460 0.0132 -0.3549 -0.2195 19018TIP3 H113628 2.619 4.893 0.467 0.2959 -0.4102 -0.3851 19018TIP3 H213629 2.726 4.996 0.437 0.1035 -0.0240 0.2549 19019TIP3 OH213630 0.226 11.128 0.768 -0.0602 -0.1464 0.3551 19019TIP3 H113631 0.306 11.082 0.794 -0.5736 -2.0237 -1.1500 19019TIP3 H213632 0.159 11.060 0.765 -0.7949 0.5729 -2.3215 19020TIP3 OH213633 8.325 8.322 3.361 -0.1175 -0.6001 0.0914 19020TIP3 H113634 8.301 8.338 3.452 1.2880 0.8794 0.2620 19020TIP3 H213635 8.265 8.377 3.310 0.4936 0.2776 0.2885 19021TIP3 OH213636 4.281 0.512 12.815 0.3901 0.3792 -0.0653 19021TIP3 H113637 4.197 0.484 12.778 0.7603 -0.4947 -0.2590 19021TIP3 H213638 4.338 0.436 12.806 1.3151 1.0732 -0.2486 19022TIP3 OH213639 3.653 7.597 9.781 -0.1418 -0.1043 -0.3396 19022TIP3 H113640 3.662 7.503 9.797 2.5998 0.1429 0.1172 19022TIP3 H213641 3.565 7.618 9.811 -0.5403 -2.3780 0.2824 19023TIP3 OH213642 2.670 6.782 1.534 -0.4367 -0.2594 0.1431 19023TIP3 H113643 2.622 6.731 1.468 -3.1180 1.1270 0.8719 19023TIP3 H213644 2.614 6.858 1.551 1.7587 1.1506 1.6124 19024TIP3 OH213645 10.725 4.534 0.585 0.2454 -0.8089 0.5974 19024TIP3 H113646 10.798 4.476 0.563 0.6135 -1.1662 2.6021 19024TIP3 H213647 10.738 4.555 0.677 -1.6670 -0.0916 0.7453 19025TIP3 OH213648 5.866 2.224 11.656 0.4322 -0.1827 0.4461 19025TIP3 H113649 5.872 2.201 11.749 0.6418 0.4899 0.6074 19025TIP3 H213650 5.833 2.314 11.656 1.6646 0.2975 -0.0739 19026TIP3 OH213651 10.255 3.716 0.579 0.3503 0.0389 -0.1221 19026TIP3 H113652 10.215 3.695 0.664 -2.5747 -0.2451 -1.4617 19026TIP3 H213653 10.184 3.755 0.528 2.1894 0.7791 -2.2649 19027TIP3 OH213654 10.347 2.339 5.080 0.4284 0.2705 -0.2293 19027TIP3 H113655 10.260 2.374 5.098 0.3222 0.6734 -1.4100 19027TIP3 H213656 10.374 2.382 4.998 0.9041 -1.2912 -0.9384 19028TIP3 OH213657 1.411 10.678 3.031 0.1887 -0.0790 0.2143 19028TIP3 H113658 1.449 10.763 3.007 -1.1377 0.8939 1.4171 19028TIP3 H213659 1.359 10.696 3.109 -2.7582 -1.3164 -1.2949 19029TIP3 OH213660 10.446 3.850 0.857 -0.4397 0.0931 -0.5855 19029TIP3 H113661 10.533 3.843 0.817 0.0140 1.2287 0.1640 19029TIP3 H213662 10.442 3.778 0.920 -0.0594 0.0132 -0.6543 19030TIP3 OH213663 7.157 11.006 12.890 -0.2351 -0.0839 -0.8936 19030TIP3 H113664 7.103 10.983 12.815 -1.3040 0.9750 -0.4842 19030TIP3 H213665 7.102 11.064 12.943 0.4925 -0.7521 0.6874 19031TIP3 OH213666 3.099 9.074 0.351 -0.1393 -0.3273 0.0258 19031TIP3 H113667 3.023 9.025 0.319 0.2867 -2.0503 1.4778 19031TIP3 H213668 3.167 9.057 0.286 -0.5965 0.0682 -0.5597 19032TIP3 OH213669 3.074 4.922 10.319 -0.0432 0.4105 -0.6776 19032TIP3 H113670 3.125 4.870 10.256 -0.7220 0.4664 -1.2904 19032TIP3 H213671 3.045 4.998 10.269 0.3946 1.0560 0.0367 19033TIP3 OH213672 6.483 4.861 0.485 -0.2555 0.0348 -0.5676 19033TIP3 H113673 6.440 4.927 0.538 2.6664 0.7655 1.0817 19033TIP3 H213674 6.532 4.910 0.420 0.8454 -0.5488 -0.1994 19034TIP3 OH213675 2.903 6.873 4.412 0.5137 -0.0265 0.2730 19034TIP3 H113676 2.935 6.793 4.455 0.9297 -0.3730 -0.6544 19034TIP3 H213677 2.894 6.936 4.483 -0.0527 -0.9654 1.0672 19035TIP3 OH213678 7.607 4.953 3.511 -0.0459 -0.0746 -0.1651 19035TIP3 H113679 7.628 5.040 3.545 -1.8068 -0.4840 2.2738 19035TIP3 H213680 7.629 4.893 3.582 1.3131 -1.7024 -1.8662 19036TIP3 OH213681 10.498 4.886 2.337 -0.0149 -0.3917 0.6784 19036TIP3 H113682 10.431 4.864 2.273 -0.6928 1.0664 0.8400 19036TIP3 H213683 10.532 4.971 2.309 1.9558 -1.1800 0.4779 19037TIP3 OH213684 8.499 4.783 8.613 -0.4268 -0.1221 0.0602 19037TIP3 H113685 8.496 4.690 8.592 0.3642 -0.6433 2.0592 19037TIP3 H213686 8.428 4.795 8.676 1.6286 -0.1910 2.5419 19038TIP3 OH213687 8.075 4.830 11.678 0.1238 0.4551 -0.0291 19038TIP3 H113688 7.985 4.836 11.712 1.4942 2.0697 3.9745 19038TIP3 H213689 8.102 4.741 11.700 -0.1646 0.2667 -0.4095 19039TIP3 OH213690 9.438 11.461 11.621 0.1721 -0.6626 0.1823 19039TIP3 H113691 9.353 11.418 11.614 -0.0723 -0.1658 0.0049 19039TIP3 H213692 9.428 11.521 11.695 0.4682 -0.8258 0.3554 19040TIP3 OH213693 10.279 4.013 0.663 -0.3239 -0.5573 -0.5762 19040TIP3 H113694 10.254 3.965 0.742 0.5569 1.4567 1.0364 19040TIP3 H213695 10.372 4.030 0.675 -0.6254 1.6100 -1.0023 19041TIP3 OH213696 8.344 9.117 0.356 0.1942 -0.2539 0.2289 19041TIP3 H113697 8.389 9.137 0.438 0.8626 0.1592 -0.2293 19041TIP3 H213698 8.331 9.202 0.314 2.1994 -0.6022 -1.2842 19042TIP3 OH213699 5.482 5.263 10.988 -0.6494 1.1349 0.1609 19042TIP3 H113700 5.523 5.187 10.945 -1.0290 1.4719 -0.8419 19042TIP3 H213701 5.546 5.292 11.052 -0.7052 -0.3474 0.9377 19043TIP3 OH213702 3.167 0.056 2.968 -0.7648 0.1060 0.1410 19043TIP3 H113703 3.257 0.037 2.940 -0.8226 -0.2137 0.1611 19043TIP3 H213704 3.143 0.136 2.921 -0.3049 0.4584 0.5025 19044TIP3 OH213705 5.326 4.757 0.336 0.3252 -0.1127 0.2192 19044TIP3 H113706 5.303 4.749 0.244 -0.9167 -1.1008 0.5895 19044TIP3 H213707 5.389 4.687 0.351 -1.1164 -1.3622 0.5975 19045TIP3 OH213708 7.284 5.351 12.655 -0.1436 -0.2715 -0.0410 19045TIP3 H113709 7.277 5.360 12.750 -0.5014 -1.1753 0.0265 19045TIP3 H213710 7.193 5.341 12.625 -0.1248 0.9862 -0.5941 19046TIP3 OH213711 0.496 5.721 3.908 0.4122 0.2585 -0.0345 19046TIP3 H113712 0.493 5.812 3.938 3.0097 0.6832 -0.7949 19046TIP3 H213713 0.556 5.678 3.969 -0.4189 -0.8309 0.0256 19047TIP3 OH213714 0.067 1.829 10.014 0.4500 0.0534 0.0340 19047TIP3 H113715 0.055 1.833 10.109 -1.3780 0.5204 -0.1862 19047TIP3 H213716 -0.016 1.859 9.978 1.5266 1.0872 -1.7309 19048TIP3 OH213717 1.628 1.526 11.101 -0.9619 0.1632 0.0682 19048TIP3 H113718 1.602 1.516 11.193 -0.6867 -2.0317 -0.0320 19048TIP3 H213719 1.552 1.494 11.051 -0.6557 0.2156 -0.4356 19049TIP3 OH213720 9.195 4.509 0.133 -0.5637 -0.1638 0.2337 19049TIP3 H113721 9.146 4.578 0.087 1.9549 1.2571 -0.4745 19049TIP3 H213722 9.234 4.553 0.209 1.5586 -0.6120 -0.5375 19050TIP3 OH213723 2.969 10.718 4.667 -0.0137 0.6258 -0.0327 19050TIP3 H113724 2.993 10.799 4.622 -2.9952 1.3198 -0.6333 19050TIP3 H213725 2.889 10.741 4.716 1.0322 -1.0687 2.7039 19051TIP3 OH213726 2.082 4.070 8.300 -0.3239 0.3441 -0.0434 19051TIP3 H113727 2.137 4.028 8.234 -2.3677 -1.1547 -0.8918 19051TIP3 H213728 2.064 4.000 8.363 -0.9907 0.9026 0.3858 19052TIP3 OH213729 6.758 1.730 10.822 0.2664 -0.2096 -0.4453 19052TIP3 H113730 6.853 1.746 10.822 0.1441 0.6358 -1.5081 19052TIP3 H213731 6.735 1.723 10.729 -0.3277 -2.9994 -0.1906 19053TIP3 OH213732 11.482 4.435 0.867 0.4535 0.1765 0.1554 19053TIP3 H113733 11.463 4.468 0.779 0.0055 1.6899 0.7731 19053TIP3 H213734 11.425 4.359 0.877 1.2891 -0.6732 -1.2273 19054TIP3 OH213735 11.188 6.102 1.367 0.1981 -0.5257 -0.1648 19054TIP3 H113736 11.118 6.135 1.423 0.7799 1.2808 -0.4235 19054TIP3 H213737 11.197 6.010 1.391 -0.5619 -0.1758 1.6576 19055TIP3 OH213738 2.821 8.180 0.896 0.3172 0.2040 -0.0506 19055TIP3 H113739 2.792 8.219 0.978 -1.7003 -0.8375 -0.2061 19055TIP3 H213740 2.876 8.106 0.922 -0.9973 -0.6406 0.4249 19056TIP3 OH213741 10.923 8.228 3.304 0.3651 -0.1966 -0.0365 19056TIP3 H113742 10.833 8.260 3.302 0.0791 -0.9534 -2.0247 19056TIP3 H213743 10.961 8.268 3.382 -0.9849 2.0471 -0.4310 19057TIP3 OH213744 7.235 11.257 3.305 -0.1786 0.2541 0.2899 19057TIP3 H113745 7.317 11.294 3.272 -0.4731 -2.1411 -3.7651 19057TIP3 H213746 7.167 11.309 3.263 -0.7180 0.0437 0.8890 19058TIP3 OH213747 0.484 10.084 9.240 -0.0001 0.1457 0.2725 19058TIP3 H113748 0.427 10.011 9.216 0.8599 -0.6836 0.6770 19058TIP3 H213749 0.445 10.121 9.320 -0.6380 0.3689 -0.1386 19059TIP3 OH213750 0.633 9.476 12.662 -0.3162 -0.1087 -0.8362 19059TIP3 H113751 0.687 9.421 12.720 0.3483 0.1545 -1.1925 19059TIP3 H213752 0.543 9.446 12.677 0.1071 -1.9304 -1.6796 19060TIP3 OH213753 5.113 7.815 11.642 0.4067 -0.1735 -0.4057 19060TIP3 H113754 5.098 7.882 11.575 -1.4442 0.2968 0.4254 19060TIP3 H213755 5.166 7.859 11.709 -0.6590 0.4259 0.0557 19061TIP3 OH213756 2.441 5.663 10.073 -0.4344 0.1474 0.2205 19061TIP3 H113757 2.497 5.614 10.133 -0.1308 0.5250 0.2507 19061TIP3 H213758 2.453 5.619 9.988 0.4948 0.6863 0.0680 19062TIP3 OH213759 6.514 11.568 11.126 -0.2421 0.7462 0.0401 19062TIP3 H113760 6.571 11.497 11.155 -0.7381 1.2391 2.4742 19062TIP3 H213761 6.555 11.648 11.160 -0.5177 1.4760 -1.2701 19063TIP3 OH213762 7.767 1.649 0.282 0.4577 0.3554 -0.2436 19063TIP3 H113763 7.695 1.604 0.238 0.8459 0.3434 -0.8859 19063TIP3 H213764 7.770 1.735 0.240 0.6242 0.4624 -0.0101 19064TIP3 OH213765 6.623 3.620 2.196 -0.3655 -0.1433 -0.0947 19064TIP3 H113766 6.664 3.631 2.282 0.5635 -1.4023 -0.3427 19064TIP3 H213767 6.552 3.557 2.211 -1.3661 0.9824 0.0635 19065TIP3 OH213768 7.116 7.133 10.670 0.4773 0.4469 -0.5839 19065TIP3 H113769 7.059 7.144 10.746 -0.4848 2.3695 -1.4959 19065TIP3 H213770 7.141 7.041 10.672 0.3188 0.3783 1.9179 19066TIP3 OH213771 6.672 1.315 8.773 0.0211 -0.1876 0.4343 19066TIP3 H113772 6.699 1.225 8.793 -0.4014 -0.0986 1.5051 19066TIP3 H213773 6.740 1.369 8.814 -0.1511 -0.0062 0.4778 19067TIP3 OH213774 2.901 10.996 12.221 -0.1716 0.0647 0.3847 19067TIP3 H113775 2.978 11.009 12.276 0.0261 0.4381 0.0192 19067TIP3 H213776 2.882 10.903 12.228 0.8548 -0.2016 -0.2430 19068TIP3 OH213777 11.878 8.388 8.612 -0.3935 -0.5523 -0.2673 19068TIP3 H113778 11.933 8.412 8.537 -0.0274 -0.4189 0.0373 19068TIP3 H213779 11.931 8.325 8.661 0.0754 0.5824 0.7560 19069TIP3 OH213780 2.288 3.814 10.253 -0.2403 -0.1271 0.1534 19069TIP3 H113781 2.351 3.873 10.294 0.0711 -0.2739 -0.1072 19069TIP3 H213782 2.280 3.741 10.313 -0.8546 0.3180 0.6232 19070TIP3 OH213783 1.436 0.691 12.914 -0.3819 -0.0840 0.0450 19070TIP3 H113784 1.470 0.761 12.859 -0.8175 -0.6117 -0.9135 19070TIP3 H213785 1.342 0.691 12.897 -0.4113 -0.7615 0.2009 19071TIP3 OH213786 6.446 1.867 1.639 -0.1160 -0.7717 -0.7058 19071TIP3 H113787 6.454 1.961 1.660 -0.9543 -0.5656 -1.2850 19071TIP3 H213788 6.371 1.862 1.580 0.2748 -1.7448 -1.1341 19072TIP3 OH213789 1.792 8.767 9.305 -0.0502 -0.1554 0.3022 19072TIP3 H113790 1.718 8.715 9.336 1.1240 -2.0167 0.0960 19072TIP3 H213791 1.856 8.763 9.375 1.0426 -1.0763 -0.7105 19073TIP3 OH213792 10.456 1.866 0.716 0.0583 -0.1207 -0.2162 19073TIP3 H113793 10.453 1.946 0.769 -1.0294 0.9915 -1.8665 19073TIP3 H213794 10.390 1.809 0.755 -0.7411 0.6839 -0.3598 19074TIP3 OH213795 11.078 11.829 2.076 -0.2127 0.0900 -0.1392 19074TIP3 H113796 10.995 11.861 2.040 -0.6454 -1.3944 -0.5521 19074TIP3 H213797 11.053 11.779 2.153 0.4032 0.4129 0.2802 19075TIP3 OH213798 6.245 11.422 12.117 0.1038 -0.4132 0.4455 19075TIP3 H113799 6.166 11.472 12.138 -1.1787 -2.0251 -0.3296 19075TIP3 H213800 6.317 11.474 12.153 -1.2091 1.5954 0.3148 19076TIP3 OH213801 0.927 8.472 9.153 0.0394 0.1080 -0.1869 19076TIP3 H113802 0.895 8.382 9.153 1.0424 -0.2618 0.3474 19076TIP3 H213803 0.998 8.472 9.088 -1.0923 0.9600 -1.4944 19077TIP3 OH213804 4.613 6.055 2.670 0.3787 0.2633 -1.1579 19077TIP3 H113805 4.556 6.052 2.593 -0.0234 1.0392 -0.8990 19077TIP3 H213806 4.681 5.990 2.652 -0.6760 -0.8111 -1.4112 19078TIP3 OH213807 1.436 4.365 1.830 0.4437 -0.2231 0.1626 19078TIP3 H113808 1.513 4.411 1.865 0.4845 -0.6525 0.6369 19078TIP3 H213809 1.429 4.286 1.882 0.3797 -0.7728 -0.6625 19079TIP3 OH213810 1.689 1.080 2.656 0.0810 0.0316 -0.2256 19079TIP3 H113811 1.659 1.127 2.733 0.1388 -0.6176 0.1999 19079TIP3 H213812 1.658 0.991 2.669 -0.7389 0.1248 -1.4158 19080TIP3 OH213813 1.190 2.498 10.602 0.4040 -0.7241 -0.3206 19080TIP3 H113814 1.147 2.524 10.521 -1.2242 0.5928 0.9011 19080TIP3 H213815 1.274 2.543 10.601 -0.3638 0.7368 -0.4827 19081TIP3 OH213816 3.979 3.142 11.059 -0.1222 -0.2201 0.0678 19081TIP3 H113817 4.073 3.125 11.052 -0.2434 -0.7542 -0.3646 19081TIP3 H213818 3.941 3.056 11.078 -0.4895 0.0568 0.6193 19082TIP3 OH213819 9.304 6.258 10.073 0.0965 0.0624 0.0187 19082TIP3 H113820 9.281 6.166 10.061 0.8019 -0.1773 0.4500 19082TIP3 H213821 9.279 6.300 9.990 1.0447 -0.7714 -0.7153 19083TIP3 OH213822 10.732 7.421 10.388 -0.0765 -0.3832 0.3694 19083TIP3 H113823 10.810 7.367 10.373 -1.2520 -1.9649 -0.2416 19083TIP3 H213824 10.716 7.413 10.482 1.4757 1.4229 0.8707 19084TIP3 OH213825 1.499 1.954 11.454 0.2813 0.1336 0.3103 19084TIP3 H113826 1.515 1.982 11.364 -0.3536 -0.4116 0.0196 19084TIP3 H213827 1.499 2.035 11.506 -2.9510 0.9325 -0.6952 19085TIP3 OH213828 2.810 6.003 10.720 -0.3218 0.4418 0.0330 19085TIP3 H113829 2.779 5.973 10.805 -0.9951 0.2425 -0.2775 19085TIP3 H213830 2.904 5.983 10.720 -0.5524 -0.6833 0.2499 19086TIP3 OH213831 3.389 8.679 8.340 -0.0897 -0.7656 -0.2047 19086TIP3 H113832 3.314 8.621 8.354 0.1123 -0.6988 1.3273 19086TIP3 H213833 3.351 8.759 8.304 -0.5025 -1.4307 -1.2875 19087TIP3 OH213834 1.973 1.496 0.596 0.2521 -0.7234 -0.0412 19087TIP3 H113835 1.978 1.586 0.630 2.1692 -0.1842 -1.5975 19087TIP3 H213836 1.987 1.505 0.502 0.9489 -2.6996 -0.1586 19088TIP3 OH213837 7.659 8.281 3.676 -0.8951 -0.3311 -0.4401 19088TIP3 H113838 7.568 8.268 3.649 -1.1869 -1.1903 0.8420 19088TIP3 H213839 7.656 8.273 3.771 0.4179 0.3499 -0.3312 19089TIP3 OH213840 10.461 2.431 0.830 -0.1544 0.1715 -0.1163 19089TIP3 H113841 10.535 2.481 0.866 0.0939 0.0058 -0.3929 19089TIP3 H213842 10.384 2.464 0.878 0.4997 -2.4227 3.1546 19090TIP3 OH213843 0.809 4.167 8.879 0.2364 -0.0523 0.0582 19090TIP3 H113844 0.777 4.246 8.922 -1.4207 -0.2145 -0.7541 19090TIP3 H213845 0.759 4.163 8.797 1.1652 -1.2981 -0.4903 19091TIP3 OH213846 3.160 6.769 9.932 -0.6884 -0.3804 0.2461 19091TIP3 H113847 3.125 6.823 10.004 1.6922 -1.3573 2.2843 19091TIP3 H213848 3.084 6.720 9.900 -2.2891 1.8093 0.4334 19092TIP3 OH213849 7.914 2.972 9.659 0.5468 0.4542 -0.3220 19092TIP3 H113850 7.897 2.906 9.726 3.4427 0.2942 0.3810 19092TIP3 H213851 7.903 2.926 9.576 0.0549 -0.2089 0.1059 19093TIP3 OH213852 11.888 8.968 11.693 0.6128 -0.4368 0.0018 19093TIP3 H113853 11.851 8.945 11.778 0.2700 0.9730 0.2538 19093TIP3 H213854 11.979 8.993 11.712 1.0975 -1.8382 -0.3221 19094TIP3 OH213855 3.778 7.388 2.845 -0.1169 -0.2161 -0.1266 19094TIP3 H113856 3.812 7.356 2.761 0.4346 2.2544 -0.9041 19094TIP3 H213857 3.683 7.380 2.838 -0.1599 1.2693 -1.5747 19095TIP3 OH213858 11.048 11.890 9.684 0.2447 0.1643 0.0808 19095TIP3 H113859 10.970 11.835 9.674 -0.0577 0.9255 -2.3355 19095TIP3 H213860 11.015 11.969 9.726 -0.3176 0.4648 -0.8864 19096TIP3 OH213861 4.843 3.679 11.480 -0.0180 0.7548 -0.1612 19096TIP3 H113862 4.912 3.745 11.485 0.8821 -0.1171 -0.5155 19096TIP3 H213863 4.864 3.617 11.551 -1.7742 1.6509 1.2390 19097TIP3 OH213864 1.486 0.568 4.378 0.2259 0.6237 -0.1315 19097TIP3 H113865 1.418 0.542 4.315 0.1384 0.9087 -0.1552 19097TIP3 H213866 1.439 0.577 4.461 0.1309 1.3433 -0.2556 19098TIP3 OH213867 1.103 6.326 2.770 -0.3835 0.2957 -0.3490 19098TIP3 H113868 1.062 6.372 2.696 -0.0425 -0.6901 -1.1785 19098TIP3 H213869 1.046 6.251 2.786 -0.0267 0.0635 -0.1441 19099TIP3 OH213870 2.907 3.203 0.330 0.0945 -0.4446 -0.4584 19099TIP3 H113871 2.855 3.240 0.401 1.2782 0.8506 -0.2188 19099TIP3 H213872 2.957 3.133 0.372 1.0045 0.5022 0.0971 19100TIP3 OH213873 8.167 2.393 4.439 -0.0070 -0.4131 -0.4612 19100TIP3 H113874 8.144 2.419 4.529 -0.2677 -4.2020 0.7379 19100TIP3 H213875 8.087 2.408 4.389 -0.4091 0.1807 0.3399 19101TIP3 OH213876 3.924 7.970 3.450 0.2655 -0.4130 0.3727 19101TIP3 H113877 3.886 8.004 3.531 0.9116 1.4475 -0.0509 19101TIP3 H213878 3.849 7.935 3.402 -0.2657 -0.6717 1.3526 19102TIP3 OH213879 3.684 5.611 1.777 0.1232 -0.1281 0.4867 19102TIP3 H113880 3.631 5.597 1.855 -0.9568 1.0158 -0.0136 19102TIP3 H213881 3.717 5.700 1.786 1.9135 -0.7703 0.7315 19103TIP3 OH213882 2.552 4.727 3.732 -0.5156 0.1960 -0.0330 19103TIP3 H113883 2.592 4.699 3.814 -0.7003 -0.3552 -0.1254 19103TIP3 H213884 2.625 4.752 3.676 -0.0425 -2.8244 -0.9811 19104TIP3 OH213885 2.414 0.145 0.333 0.0702 0.0738 -0.4918 19104TIP3 H113886 2.460 0.078 0.283 2.6140 2.1447 -1.1385 19104TIP3 H213887 2.482 0.188 0.384 -1.4427 2.1776 -0.0990 19105TIP3 OH213888 4.383 6.131 2.946 0.4902 -0.3912 -0.1042 19105TIP3 H113889 4.438 6.092 3.014 1.8656 0.9832 -0.3637 19105TIP3 H213890 4.297 6.092 2.959 1.0120 -1.0513 1.6672 19106TIP3 OH213891 8.012 2.033 3.311 0.2116 0.0960 0.7086 19106TIP3 H113892 7.946 1.972 3.344 0.6041 -0.6934 0.0518 19106TIP3 H213893 8.032 2.002 3.223 -0.2881 1.7530 -0.0294 19107TIP3 OH213894 3.255 4.910 11.006 -0.0083 0.1167 -0.0884 19107TIP3 H113895 3.334 4.962 10.995 -0.8055 1.1578 -1.2032 19107TIP3 H213896 3.228 4.888 10.916 -1.1998 0.1526 0.2406 19108TIP3 OH213897 0.147 5.746 0.877 0.4675 0.0106 -0.5453 19108TIP3 H113898 0.180 5.658 0.860 0.7137 0.5105 -2.9944 19108TIP3 H213899 0.068 5.753 0.823 -1.3261 0.3235 1.9370 19109TIP3 OH213900 10.731 9.589 9.897 0.4084 0.3297 0.1853 19109TIP3 H113901 10.678 9.586 9.976 0.3464 0.2072 0.1402 19109TIP3 H213902 10.819 9.613 9.927 0.7076 -1.0144 0.4610 19110TIP3 OH213903 9.488 11.113 1.990 -0.4103 0.1676 -0.0806 19110TIP3 H113904 9.552 11.047 1.963 -0.9519 -0.0016 -0.9796 19110TIP3 H213905 9.415 11.102 1.929 -0.5810 1.4796 -0.1327 19111TIP3 OH213906 0.544 1.497 11.314 0.2136 -0.1284 0.3294 19111TIP3 H113907 0.481 1.488 11.242 -0.2891 0.4041 0.6962 19111TIP3 H213908 0.612 1.554 11.279 0.1716 -0.1922 0.1401 19112TIP3 OH213909 6.718 0.758 10.091 -0.2306 -0.4130 -0.3299 19112TIP3 H113910 6.716 0.827 10.024 -0.9623 0.4327 0.5320 19112TIP3 H213911 6.626 0.741 10.111 -0.0582 1.0190 2.0969 19113TIP3 OH213912 4.450 0.149 8.989 0.3883 -0.5000 -0.2097 19113TIP3 H113913 4.429 0.071 9.041 0.9921 0.0655 0.9121 19113TIP3 H213914 4.369 0.199 8.987 0.0159 -1.1120 -0.8812 19114TIP3 OH213915 6.508 7.829 11.811 0.0240 0.1151 -0.9188 19114TIP3 H113916 6.457 7.823 11.730 -1.2958 -0.3264 -0.0817 19114TIP3 H213917 6.517 7.923 11.827 -2.0768 0.2531 -0.1815 19115TIP3 OH213918 2.163 5.821 2.048 -0.0216 0.4577 -0.0133 19115TIP3 H113919 2.125 5.736 2.069 -0.9167 0.3924 -1.7260 19115TIP3 H213920 2.088 5.874 2.019 0.6368 1.6040 0.3158 19116TIP3 OH213921 6.932 1.039 0.829 0.4908 -0.1112 -0.1694 19116TIP3 H113922 6.972 1.125 0.844 0.7252 -0.4128 0.9591 19116TIP3 H213923 6.979 1.005 0.753 0.9594 0.4092 -0.1242 19117TIP3 OH213924 7.046 2.657 0.945 -0.1895 -0.3424 0.0404 19117TIP3 H113925 7.137 2.653 0.914 -0.1676 -1.3959 0.1890 19117TIP3 H213926 6.998 2.600 0.885 -0.7111 0.0304 0.1040 19118TIP3 OH213927 11.743 11.337 2.298 0.5361 -0.1343 -0.8102 19118TIP3 H113928 11.818 11.309 2.245 0.4787 0.1166 -1.0264 19118TIP3 H213929 11.686 11.381 2.236 -1.1868 -2.7893 -1.2944 19119TIP3 OH213930 9.794 4.809 11.794 0.2041 -0.1629 0.6060 19119TIP3 H113931 9.766 4.898 11.814 -0.1248 -0.0452 -0.3514 19119TIP3 H213932 9.726 4.774 11.737 1.2492 -0.3703 -0.5697 19120TIP3 OH213933 1.088 6.095 0.843 0.1192 0.3260 0.2399 19120TIP3 H113934 1.022 6.038 0.805 1.4560 -0.1957 -1.4581 19120TIP3 H213935 1.153 6.036 0.881 0.5172 0.7598 0.2502 19121TIP3 OH213936 7.714 11.496 1.453 0.1648 -0.1069 -1.0824 19121TIP3 H113937 7.714 11.514 1.547 1.9735 -0.9049 -0.8858 19121TIP3 H213938 7.684 11.578 1.413 1.6114 1.0468 0.0896 19122TIP3 OH213939 9.645 9.353 1.280 -0.4414 -0.1264 -0.2406 19122TIP3 H113940 9.613 9.313 1.362 -1.1995 -0.4523 -0.6882 19122TIP3 H213941 9.715 9.294 1.251 -0.5148 -0.2867 -0.0967 19123TIP3 OH213942 3.311 2.208 0.982 -0.0084 0.5445 0.1487 19123TIP3 H113943 3.354 2.207 1.068 2.3430 0.0496 -0.9545 19123TIP3 H213944 3.224 2.171 0.998 -0.2267 1.9091 2.5598 19124TIP3 OH213945 6.313 6.596 8.557 -0.4613 -0.0695 0.1002 19124TIP3 H113946 6.328 6.555 8.472 3.1081 2.1145 -0.5523 19124TIP3 H213947 6.307 6.522 8.618 1.0248 -1.6737 -1.5550 19125TIP3 OH213948 8.770 6.156 9.446 -0.5463 -0.1700 0.6217 19125TIP3 H113949 8.699 6.092 9.442 0.7299 -1.6022 -0.0165 19125TIP3 H213950 8.831 6.129 9.378 -0.7254 2.7374 -0.8453 19126TIP3 OH213951 9.509 10.771 0.830 -0.1825 -0.7274 -0.2435 19126TIP3 H113952 9.531 10.805 0.743 0.5787 -0.5971 -0.0105 19126TIP3 H213953 9.472 10.685 0.814 0.2824 -0.8505 -0.6788 19127TIP3 OH213954 11.876 2.284 3.773 -0.1898 -0.3029 0.0906 19127TIP3 H113955 11.824 2.322 3.844 0.4255 -1.3739 1.1533 19127TIP3 H213956 11.820 2.292 3.695 -0.8740 0.9038 0.6750 19128TIP3 OH213957 8.822 8.023 12.503 -0.2874 0.5494 -0.0671 19128TIP3 H113958 8.769 8.103 12.504 -1.3712 -0.1009 -1.9483 19128TIP3 H213959 8.837 8.005 12.411 -0.6714 -1.8074 0.2614 19129TIP3 OH213960 11.473 6.509 10.402 0.1723 0.2762 0.1030 19129TIP3 H113961 11.551 6.456 10.382 -0.9305 -1.5003 0.3123 19129TIP3 H213962 11.490 6.543 10.490 1.2032 0.8820 -0.3122 19130TIP3 OH213963 5.381 6.632 3.974 -0.4984 -0.5407 -0.0542 19130TIP3 H113964 5.395 6.604 3.884 -0.6036 -0.5219 -0.0763 19130TIP3 H213965 5.329 6.562 4.013 -1.5168 0.0294 -0.3564 19131TIP3 OH213966 0.469 6.208 12.679 -0.3911 0.3138 0.1120 19131TIP3 H113967 0.392 6.230 12.732 -0.7990 1.0579 -0.7796 19131TIP3 H213968 0.433 6.168 12.600 0.2059 -0.5217 0.2491 19132TIP3 OH213969 1.648 5.897 4.108 -0.0129 -0.9899 -0.9747 19132TIP3 H113970 1.582 5.901 4.178 0.2288 -0.8359 -0.7536 19132TIP3 H213971 1.731 5.885 4.154 0.1164 -1.1797 -1.2539 19133TIP3 OH213972 10.447 9.458 8.549 0.1573 0.3173 0.7354 19133TIP3 H113973 10.507 9.519 8.505 -0.2769 1.0564 1.1528 19133TIP3 H213974 10.503 9.407 8.607 0.4091 0.9425 1.0541 19134TIP3 OH213975 8.809 11.297 9.142 -0.6593 -0.4787 -0.0440 19134TIP3 H113976 8.889 11.286 9.194 0.9629 -1.6024 -2.5614 19134TIP3 H213977 8.828 11.372 9.085 -1.9821 0.1072 0.2641 19135TIP3 OH213978 0.004 3.235 4.890 0.3116 0.1471 0.3510 19135TIP3 H113979 0.095 3.227 4.862 -0.0648 0.0417 -0.9390 19135TIP3 H213980 -0.039 3.282 4.819 -0.8865 -0.8649 0.3548 19136TIP3 OH213981 10.262 8.575 9.382 -0.2722 -0.4570 -0.2634 19136TIP3 H113982 10.186 8.631 9.398 0.1794 0.3649 -0.9033 19136TIP3 H213983 10.337 8.633 9.392 0.3241 -1.4160 1.0466 19137TIP3 OH213984 4.078 11.499 9.753 0.0891 -0.0547 0.3614 19137TIP3 H113985 4.074 11.561 9.680 -0.3911 -1.0193 -0.4589 19137TIP3 H213986 4.105 11.551 9.828 0.3038 1.0196 -0.4467 19138TIP3 OH213987 9.339 9.546 2.326 -0.1742 0.0853 0.6972 19138TIP3 H113988 9.423 9.499 2.320 0.5198 1.4223 -0.7482 19138TIP3 H213989 9.296 9.508 2.403 0.9050 -1.9721 0.3611 19139TIP3 OH213990 1.543 4.832 1.864 -0.3962 -0.1004 -0.5075 19139TIP3 H113991 1.481 4.884 1.814 -1.5935 -0.7538 0.2449 19139TIP3 H213992 1.564 4.758 1.807 -0.2898 0.1283 -0.7681 19140TIP3 OH213993 4.682 9.069 2.056 -0.4137 -0.3484 0.1478 19140TIP3 H113994 4.619 9.127 2.098 -0.4077 -0.2863 0.0687 19140TIP3 H213995 4.734 9.125 1.999 -2.2382 -0.8425 -2.1504 19141TIP3 OH213996 4.411 1.226 10.870 0.1420 0.4797 -0.1433 19141TIP3 H113997 4.419 1.321 10.855 0.8936 0.2082 -1.6220 19141TIP3 H213998 4.485 1.188 10.824 -1.2296 -1.0019 -1.2407 19142TIP3 OH213999 8.979 5.037 11.042 -0.7982 0.8984 -0.2676 19142TIP3 H114000 8.930 4.957 11.055 3.8071 -2.3753 -0.5898 19142TIP3 H214001 8.953 5.068 10.955 -0.1144 -2.5296 -1.8436 19143TIP3 OH214002 8.461 8.126 3.678 0.7423 -1.0064 -0.7982 19143TIP3 H114003 8.372 8.120 3.714 0.3785 -0.8848 -1.6429 19143TIP3 H214004 8.482 8.037 3.650 0.1187 -0.7089 -2.3228 19144TIP3 OH214005 7.986 0.095 2.924 0.3272 0.4698 -0.3706 19144TIP3 H114006 7.891 0.108 2.931 0.1153 -0.4656 -1.2652 19144TIP3 H214007 8.018 0.172 2.878 -0.4853 -0.6215 -2.9773 19145TIP3 OH214008 8.116 10.985 2.818 -0.0970 0.0565 0.2029 19145TIP3 H114009 8.150 10.992 2.907 1.8528 0.2169 -0.4958 19145TIP3 H214010 8.050 11.054 2.812 -0.3473 -0.0428 1.5492 19146TIP3 OH214011 6.913 0.300 10.384 -0.3970 0.0152 0.0160 19146TIP3 H114012 6.902 0.252 10.466 -1.4772 0.1740 -0.0145 19146TIP3 H214013 6.867 0.247 10.319 0.0412 0.1353 -0.3963 19147TIP3 OH214014 3.590 8.610 3.981 -0.1505 0.9237 0.3592 19147TIP3 H114015 3.596 8.659 3.899 0.0629 -0.5760 -0.5590 19147TIP3 H214016 3.609 8.675 4.049 -3.5879 3.0336 -0.4527 19148TIP3 OH214017 11.616 2.651 2.985 -0.1797 -0.1595 -0.1185 19148TIP3 H114018 11.544 2.612 3.035 0.0212 0.9803 1.1237 19148TIP3 H214019 11.670 2.577 2.958 0.4148 -0.7955 2.5175 19149TIP3 OH214020 4.487 9.761 12.897 0.1302 0.2574 -0.4003 19149TIP3 H114021 4.461 9.760 12.989 2.2697 -0.9887 0.2654 19149TIP3 H214022 4.406 9.778 12.849 -0.9701 1.3723 1.7158 19150TIP3 OH214023 2.568 3.863 0.649 0.3590 -0.3718 0.6251 19150TIP3 H114024 2.483 3.886 0.686 -0.7245 0.4322 -2.0742 19150TIP3 H214025 2.550 3.785 0.595 1.3494 -0.2709 0.1135 19151TIP3 OH214026 10.733 4.035 4.487 0.1677 0.1186 -0.3703 19151TIP3 H114027 10.758 4.123 4.515 -0.8750 0.1402 0.5642 19151TIP3 H214028 10.662 4.010 4.546 0.3198 -1.2837 -0.7407 19152TIP3 OH214029 8.485 1.415 12.775 -0.1246 -0.4642 -0.3859 19152TIP3 H114030 8.555 1.373 12.826 -0.4081 -0.3719 0.0942 19152TIP3 H214031 8.471 1.356 12.701 1.7220 0.4269 -1.5370 19153TIP3 OH214032 8.129 10.866 10.311 -0.1452 -0.3682 -0.1130 19153TIP3 H114033 8.149 10.784 10.266 -0.3098 0.3541 -1.5749 19153TIP3 H214034 8.203 10.923 10.292 -0.2452 -0.0193 0.5058 19154TIP3 OH214035 2.240 2.740 10.625 0.1248 0.2285 -0.7004 19154TIP3 H114036 2.231 2.645 10.617 -0.0500 0.3501 -2.1322 19154TIP3 H214037 2.178 2.764 10.694 -0.4359 -0.5944 -0.9030 19155TIP3 OH214038 2.277 8.160 8.564 0.1199 -0.2693 0.4030 19155TIP3 H114039 2.311 8.090 8.507 1.1625 -0.8269 1.6544 19155TIP3 H214040 2.316 8.240 8.529 0.6623 -0.5920 0.2506 19156TIP3 OH214041 0.328 9.376 4.595 0.3941 0.2387 -0.5102 19156TIP3 H114042 0.362 9.438 4.659 0.0531 0.2663 -0.3575 19156TIP3 H214043 0.240 9.406 4.576 -0.1482 -0.7697 0.3203 19157TIP3 OH214044 8.151 9.166 1.501 0.5592 -0.1229 0.2694 19157TIP3 H114045 8.114 9.134 1.583 -1.1535 1.6433 0.2695 19157TIP3 H214046 8.150 9.090 1.443 -1.6268 -0.5740 0.7994 19158TIP3 OH214047 5.315 2.307 10.811 -0.3283 0.1033 -0.2013 19158TIP3 H114048 5.358 2.312 10.897 -0.1346 2.4773 -0.3520 19158TIP3 H214049 5.330 2.218 10.782 0.8276 -0.3633 1.6240 19159TIP3 OH214050 0.805 1.381 4.136 0.1989 -0.1295 -0.2804 19159TIP3 H114051 0.770 1.302 4.094 -1.0785 0.5110 -0.4468 19159TIP3 H214052 0.734 1.444 4.132 0.4151 0.3293 1.8351 19160TIP3 OH214053 6.951 8.917 3.143 0.0021 -0.0173 -0.0514 19160TIP3 H114054 7.030 8.966 3.120 0.9187 -1.4469 -0.0892 19160TIP3 H214055 6.909 8.897 3.059 0.2923 -0.3495 -0.1193 19161TIP3 OH214056 3.987 2.268 12.205 -0.3126 0.2859 0.2425 19161TIP3 H114057 4.055 2.210 12.239 1.1895 1.8317 -0.0023 19161TIP3 H214058 3.991 2.346 12.260 -2.4373 0.1383 0.6974 19162TIP3 OH214059 3.063 2.934 2.825 -0.1192 -0.1202 -0.3846 19162TIP3 H114060 3.101 2.934 2.913 2.8236 -1.5678 -1.5063 19162TIP3 H214061 3.048 3.026 2.805 0.4810 0.3297 1.1302 19163TIP3 OH214062 3.550 0.007 4.584 0.1833 0.3040 0.1135 19163TIP3 H114063 3.588 0.081 4.536 2.1379 0.8699 2.3365 19163TIP3 H214064 3.490 0.049 4.647 -0.8822 -0.2772 -0.4826 19164TIP3 OH214065 4.201 10.091 10.475 0.5265 0.0506 0.0829 19164TIP3 H114066 4.191 10.027 10.546 -1.2209 1.2007 0.9415 19164TIP3 H214067 4.293 10.118 10.480 0.3111 0.5575 2.3257 19165TIP3 OH214068 7.058 4.993 4.054 -0.3538 -0.0369 -0.2611 19165TIP3 H114069 7.129 4.963 3.997 -0.0302 -0.7593 0.4999 19165TIP3 H214070 7.082 5.082 4.079 -0.1061 -0.0033 -0.6242 19166TIP3 OH214071 4.199 1.294 8.717 0.0307 -0.1644 0.3633 19166TIP3 H114072 4.117 1.313 8.671 0.2926 -1.1199 -0.5474 19166TIP3 H214073 4.173 1.256 8.800 -0.4479 0.4738 0.5115 19167TIP3 OH214074 4.197 5.825 2.759 1.5402 0.6766 0.2952 19167TIP3 H114075 4.204 5.835 2.664 0.8436 0.8851 0.2599 19167TIP3 H214076 4.287 5.817 2.789 1.7608 0.5173 -0.3948 19168TIP3 OH214077 4.638 10.515 11.770 -0.8588 -0.0368 0.6390 19168TIP3 H114078 4.680 10.557 11.695 -1.0165 -0.5315 0.2729 19168TIP3 H214079 4.626 10.586 11.833 -1.6203 0.5842 -0.1851 19169TIP3 OH214080 4.038 1.425 1.616 -0.1745 -0.7661 -0.5945 19169TIP3 H114081 4.006 1.460 1.532 -3.5612 -0.8079 0.5346 19169TIP3 H214082 4.036 1.500 1.675 -0.3268 -1.2905 0.0673 19170TIP3 OH214083 4.577 10.806 9.264 -0.1979 -0.4165 0.1116 19170TIP3 H114084 4.621 10.819 9.348 0.2255 0.2041 -0.2033 19170TIP3 H214085 4.613 10.724 9.231 -1.2114 -1.2776 1.0520 19171TIP3 OH214086 1.756 4.333 1.678 -0.1380 0.1235 0.2050 19171TIP3 H114087 1.795 4.246 1.683 -2.0886 -0.7634 0.4977 19171TIP3 H214088 1.734 4.344 1.586 2.3661 1.4142 -0.3508 19172TIP3 OH214089 4.375 3.189 11.196 0.0164 0.0264 0.1036 19172TIP3 H114090 4.411 3.257 11.139 0.6013 1.2261 1.8241 19172TIP3 H214091 4.329 3.237 11.264 -0.0972 -1.3307 1.0233 19173TIP3 OH214092 10.364 8.522 3.481 -0.5793 0.5836 0.2247 19173TIP3 H114093 10.387 8.515 3.574 -0.0904 -0.3209 0.0423 19173TIP3 H214094 10.401 8.443 3.441 0.4557 1.6308 -0.9916 19174TIP3 OH214095 10.988 4.026 9.494 -0.4645 -0.5922 0.0050 19174TIP3 H114096 11.036 4.093 9.446 -0.8126 -0.9311 -0.8343 19174TIP3 H214097 10.940 4.074 9.561 0.6526 -0.2010 0.5496 19175TIP3 OH214098 7.736 0.630 3.322 0.2240 -0.4988 -0.5951 19175TIP3 H114099 7.786 0.601 3.399 -0.8605 0.1759 0.3869 19175TIP3 H214100 7.663 0.680 3.358 2.5260 4.6276 -2.1275 19176TIP3 OH214101 8.305 2.240 11.423 0.0395 -0.3030 0.1063 19176TIP3 H114102 8.286 2.328 11.457 -1.3580 0.1091 -1.5971 19176TIP3 H214103 8.401 2.239 11.413 -0.0424 1.7936 -1.6441 19177TIP3 OH214104 9.936 10.631 1.392 0.7984 -0.1842 0.2682 19177TIP3 H114105 9.961 10.723 1.383 0.4781 -0.1163 0.0832 19177TIP3 H214106 9.861 10.620 1.334 0.7305 -0.5224 0.4164 19178TIP3 OH214107 2.166 10.016 4.595 -0.1348 -0.0690 -0.5875 19178TIP3 H114108 2.115 10.087 4.556 -3.8302 -1.1152 1.8843 19178TIP3 H214109 2.112 9.938 4.584 2.8053 -2.1786 -1.2697 19179TIP3 OH214110 5.947 10.811 2.419 0.1914 0.1177 -0.4220 19179TIP3 H114111 6.011 10.816 2.491 1.1951 -1.5186 -1.1383 19179TIP3 H214112 5.905 10.897 2.418 -0.7284 -0.1705 2.8765 19180TIP3 OH214113 11.922 7.687 3.764 0.0521 0.1189 0.0369 19180TIP3 H114114 11.886 7.644 3.841 1.0389 0.2014 0.5628 19180TIP3 H214115 11.855 7.677 3.697 -1.8269 1.9426 1.4996 19181TIP3 OH214116 8.977 10.908 10.862 -0.3787 0.0272 0.6808 19181TIP3 H114117 9.006 10.999 10.859 2.1837 -0.5830 2.7506 19181TIP3 H214118 9.057 10.857 10.853 -1.7000 -2.0353 -0.0640 19182TIP3 OH214119 9.742 5.754 2.111 0.1671 0.6478 0.6224 19182TIP3 H114120 9.742 5.717 2.199 0.3755 1.0081 0.7749 19182TIP3 H214121 9.697 5.838 2.119 -1.4422 -0.1291 0.0292 19183TIP3 OH214122 7.375 3.342 2.358 -0.4273 0.3281 0.0168 19183TIP3 H114123 7.388 3.266 2.301 0.5485 1.0536 -0.7524 19183TIP3 H214124 7.324 3.403 2.306 -0.3394 0.6134 0.2588 19184TIP3 OH214125 5.783 1.164 11.440 -0.8994 0.2940 -0.0087 19184TIP3 H114126 5.741 1.193 11.359 0.0695 0.6535 -0.3944 19184TIP3 H214127 5.871 1.200 11.436 -0.4535 -0.6729 0.6558 19185TIP3 OH214128 10.475 10.090 3.039 -0.3453 0.4016 0.3928 19185TIP3 H114129 10.394 10.114 2.994 -1.0468 -0.0862 1.3577 19185TIP3 H214130 10.464 9.998 3.061 1.9173 -0.7273 -2.4606 19186TIP3 OH214131 10.902 1.322 10.922 -0.2155 -0.1134 -0.1429 19186TIP3 H114132 10.824 1.267 10.915 -1.3938 1.4190 0.3856 19186TIP3 H214133 10.877 1.404 10.880 1.6331 -0.0795 -1.2535 19187TIP3 OH214134 2.773 3.741 10.264 0.2920 -0.1772 -0.0301 19187TIP3 H114135 2.810 3.653 10.257 1.2533 0.1532 0.6331 19187TIP3 H214136 2.731 3.757 10.180 -0.8898 -1.6991 0.2148 19188TIP3 OH214137 0.148 4.168 8.671 -0.0969 -0.4914 0.3485 19188TIP3 H114138 0.196 4.187 8.752 -2.3531 0.5896 1.5094 19188TIP3 H214139 0.118 4.078 8.681 2.7004 -1.6911 -1.0063 19189TIP3 OH214140 6.798 7.552 3.626 -0.2134 -0.2920 0.0400 19189TIP3 H114141 6.765 7.620 3.684 1.8769 -0.2079 1.2261 19189TIP3 H214142 6.805 7.595 3.541 -1.3643 0.1878 0.1663 19190TIP3 OH214143 10.105 11.520 11.995 -0.1400 0.3534 -0.2547 19190TIP3 H114144 10.137 11.514 11.905 -1.4026 0.3879 -0.7315 19190TIP3 H214145 10.010 11.505 11.988 -0.1629 -0.3891 1.1533 19191TIP3 OH214146 2.792 11.288 12.268 -0.9079 -0.7227 -0.1190 19191TIP3 H114147 2.855 11.247 12.209 0.9855 -1.8033 2.4888 19191TIP3 H214148 2.843 11.314 12.345 -3.4289 -0.7299 1.7023 19192TIP3 OH214149 10.939 5.241 11.020 -0.3360 0.1835 0.2681 19192TIP3 H114150 10.850 5.207 11.018 -0.9963 1.7938 0.5047 19192TIP3 H214151 10.929 5.335 11.037 1.2777 0.8308 -1.8181 19193TIP3 OH214152 6.847 7.963 9.255 0.3085 -0.3829 -0.2813 19193TIP3 H114153 6.931 7.923 9.231 -0.2093 -2.1555 0.6998 19193TIP3 H214154 6.793 7.955 9.177 0.8357 0.2072 -0.7186 19194TIP3 OH214155 10.360 4.119 0.030 -0.5213 0.2071 0.4417 19194TIP3 H114156 10.379 4.152 0.118 2.7654 1.0201 -0.4186 19194TIP3 H214157 10.370 4.024 0.037 1.2263 0.3722 0.7368 19195TIP3 OH214158 7.840 6.261 12.689 0.1988 0.4905 0.3918 19195TIP3 H114159 7.792 6.179 12.697 -1.0859 1.0906 -0.7375 19195TIP3 H214160 7.920 6.237 12.643 -0.4005 -0.0677 -0.3985 19196TIP3 OH214161 11.039 9.876 1.582 0.2807 0.3332 0.6546 19196TIP3 H114162 11.031 9.784 1.559 -5.5627 0.2033 1.7307 19196TIP3 H214163 11.014 9.923 1.502 1.5164 0.9927 0.6197 19197TIP3 OH214164 2.276 11.760 12.373 -0.0002 -0.2629 0.3921 19197TIP3 H114165 2.263 11.838 12.320 1.1132 -0.1189 0.2991 19197TIP3 H214166 2.371 11.748 12.376 -0.1253 -1.3338 0.8108 19198TIP3 OH214167 7.059 6.282 9.833 -0.2944 -0.3334 -0.4467 19198TIP3 H114168 7.101 6.292 9.919 -1.0938 4.1986 -0.3291 19198TIP3 H214169 7.034 6.190 9.829 0.7954 -1.0203 3.6689 19199TIP3 OH214170 3.790 8.546 1.033 0.4215 -0.2762 0.1749 19199TIP3 H114171 3.800 8.595 1.115 -0.3858 -0.8001 0.6019 19199TIP3 H214172 3.791 8.614 0.965 0.4486 0.2286 0.6653 19200TIP3 OH214173 11.257 7.721 2.519 0.2650 -0.2649 0.1684 19200TIP3 H114174 11.162 7.717 2.530 -0.0835 0.6212 -1.9397 19200TIP3 H214175 11.279 7.642 2.469 0.5544 -0.1778 0.1546 19201TIP3 OH214176 8.529 5.821 9.651 0.1422 0.0023 0.4034 19201TIP3 H114177 8.555 5.890 9.713 -0.4538 -0.0382 0.7113 19201TIP3 H214178 8.599 5.819 9.586 -1.0845 2.7991 -1.1982 19202TIP3 OH214179 7.824 1.123 0.112 0.0053 -0.0898 -0.4122 19202TIP3 H114180 7.763 1.192 0.086 -0.4428 -0.6427 -0.8547 19202TIP3 H214181 7.907 1.169 0.126 -0.0416 0.4178 -1.6458 19203TIP3 OH214182 10.049 4.935 0.806 -0.2175 0.1320 -0.3091 19203TIP3 H114183 10.019 4.850 0.772 0.9026 -0.2397 -0.4128 19203TIP3 H214184 10.081 4.982 0.729 3.6449 -1.2490 0.1928 19204TIP3 OH214185 8.624 7.735 12.391 -0.0063 -0.1164 -0.3121 19204TIP3 H114186 8.640 7.763 12.301 1.4520 0.9819 0.2468 19204TIP3 H214187 8.655 7.644 12.394 0.2061 -0.0638 -0.8484 19205TIP3 OH214188 7.337 0.261 12.822 0.1712 0.2652 0.5222 19205TIP3 H114189 7.291 0.324 12.878 -1.4857 0.0662 -0.5444 19205TIP3 H214190 7.284 0.257 12.742 2.3180 0.3714 -0.9978 19206TIP3 OH214191 2.696 10.269 1.787 -0.3386 -0.1189 -0.5013 19206TIP3 H114192 2.618 10.321 1.805 0.2945 0.7695 -0.2511 19206TIP3 H214193 2.747 10.273 1.868 0.5695 0.4067 -1.0777 19207TIP3 OH214194 2.069 2.029 12.427 -0.2108 0.9725 -0.2008 19207TIP3 H114195 2.080 1.944 12.469 -1.1188 0.5558 -0.7536 19207TIP3 H214196 2.108 2.091 12.488 2.3867 -0.0151 -0.7327 19208TIP3 OH214197 8.859 5.416 3.495 -0.0095 -0.3854 0.6058 19208TIP3 H114198 8.949 5.387 3.480 0.9385 2.2440 0.6843 19208TIP3 H214199 8.852 5.498 3.446 -2.7637 -1.0860 -0.3346 19209TIP3 OH214200 10.014 5.327 3.625 -0.4718 -0.1148 0.3942 19209TIP3 H114201 10.026 5.387 3.551 -0.4635 2.2001 2.1823 19209TIP3 H214202 10.103 5.305 3.653 -0.4766 -0.6216 0.0248 19210TIP3 OH214203 2.739 9.386 11.300 -0.1624 -0.4422 0.5475 19210TIP3 H114204 2.673 9.355 11.362 -2.1265 1.1481 -0.6214 19210TIP3 H214205 2.741 9.320 11.231 -0.1468 -0.7509 0.8428 19211TIP3 OH214206 11.470 1.262 10.211 0.3100 -0.0442 -0.5767 19211TIP3 H114207 11.543 1.277 10.271 -0.5329 1.4348 0.1315 19211TIP3 H214208 11.511 1.230 10.131 1.8038 1.2865 -0.3896 19212TIP3 OH214209 10.546 11.087 9.845 0.2053 0.2528 -0.6875 19212TIP3 H114210 10.537 10.999 9.809 -1.5326 0.5692 -1.1231 19212TIP3 H214211 10.596 11.076 9.926 -2.1471 -1.5466 0.6495 19213TIP3 OH214212 6.179 3.715 1.640 -0.4345 -0.0998 -0.2212 19213TIP3 H114213 6.111 3.653 1.613 -0.7068 0.4805 -0.9215 19213TIP3 H214214 6.151 3.745 1.727 -2.2671 1.6932 -1.3173 19214TIP3 OH214215 11.501 1.993 1.297 -0.6127 -0.2923 0.2533 19214TIP3 H114216 11.571 1.986 1.233 -0.6519 -0.5512 0.2389 19214TIP3 H214217 11.477 2.086 1.297 -0.5597 -0.2786 -0.0480 19215TIP3 OH214218 7.137 11.063 2.930 0.3565 -0.2628 0.0516 19215TIP3 H114219 7.101 11.065 3.019 0.0220 -0.2803 -0.0821 19215TIP3 H214220 7.129 10.971 2.903 1.7616 -0.5585 0.5262 19216TIP3 OH214221 10.191 8.173 3.706 -0.0848 -0.1985 0.1342 19216TIP3 H114222 10.252 8.135 3.769 -0.3051 2.0083 1.8015 19216TIP3 H214223 10.213 8.266 3.704 -2.4402 0.4273 -0.2820 19217TIP3 OH214224 4.566 6.045 9.685 0.2164 -0.7353 0.0585 19217TIP3 H114225 4.570 6.113 9.617 2.7850 -1.2140 -0.3564 19217TIP3 H214226 4.473 6.041 9.709 -0.2398 1.8574 -0.9514 19218TIP3 OH214227 8.547 5.624 2.608 0.1071 0.1273 -0.0183 19218TIP3 H114228 8.587 5.547 2.568 -2.3198 0.4171 -3.3818 19218TIP3 H214229 8.453 5.609 2.602 -0.4329 2.7481 0.5051 19219TIP3 OH214230 3.643 9.854 11.832 -0.5292 -0.1799 -0.3035 19219TIP3 H114231 3.549 9.867 11.820 -0.4361 0.1221 -0.7381 19219TIP3 H214232 3.653 9.838 11.926 -1.1823 -1.8078 -0.4933 19220TIP3 OH214233 1.447 7.265 2.646 0.2880 -0.0542 0.0577 19220TIP3 H114234 1.420 7.307 2.727 0.0037 0.3252 -0.2294 19220TIP3 H214235 1.431 7.331 2.578 -0.1439 -0.6108 -0.3929 19221TIP3 OH214236 4.097 8.839 8.831 0.1986 -0.3688 -0.0477 19221TIP3 H114237 4.075 8.892 8.908 -1.1221 -2.0082 0.7806 19221TIP3 H214238 4.181 8.799 8.853 -0.2407 -0.9442 0.6474 19222TIP3 OH214239 2.764 11.457 1.297 0.0604 -0.4771 0.1824 19222TIP3 H114240 2.765 11.372 1.251 -3.3244 -0.5826 0.0688 19222TIP3 H214241 2.781 11.435 1.389 0.3048 -1.1238 -0.0129 19223TIP3 OH214242 7.093 0.834 2.690 0.4308 0.1543 -0.1540 19223TIP3 H114243 7.140 0.754 2.668 0.6381 0.2605 -0.0955 19223TIP3 H214244 7.013 0.830 2.638 0.5994 0.0729 -0.4076 19224TIP3 OH214245 6.041 9.509 9.777 0.5107 -0.3059 -0.2954 19224TIP3 H114246 5.974 9.537 9.714 0.5593 -0.9333 -0.6378 19224TIP3 H214247 6.008 9.425 9.809 0.2523 0.2260 0.8777 19225TIP3 OH214248 4.540 4.032 11.889 -0.0287 -0.7057 -0.0898 19225TIP3 H114249 4.525 4.086 11.812 -1.6757 -1.4347 -0.3293 19225TIP3 H214250 4.602 3.965 11.861 0.9970 0.2694 -0.1655 19226TIP3 OH214251 2.165 10.986 10.404 0.0049 0.3154 0.8848 19226TIP3 H114252 2.203 11.062 10.360 -1.0435 0.4202 0.1250 19226TIP3 H214253 2.238 10.926 10.417 0.2994 0.0880 -1.4313 19227TIP3 OH214254 5.824 10.767 11.047 0.4286 -0.0484 0.4110 19227TIP3 H114255 5.741 10.758 11.095 -0.6043 1.7117 -0.9236 19227TIP3 H214256 5.818 10.700 10.979 0.0945 0.0608 0.3268 19228TIP3 OH214257 3.871 0.241 1.462 0.0782 0.2246 -0.1623 19228TIP3 H114258 3.896 0.178 1.394 0.1146 -0.3457 0.3763 19228TIP3 H214259 3.911 0.323 1.434 -1.7224 0.5797 -2.0207 19229TIP3 OH214260 8.561 2.402 4.169 0.5736 -0.2827 -0.2213 19229TIP3 H114261 8.511 2.321 4.169 -0.7449 0.4995 -0.7261 19229TIP3 H214262 8.644 2.380 4.211 -0.0570 -1.7008 0.3167 19230TIP3 OH214263 8.432 8.517 3.060 0.2179 -0.8115 0.1170 19230TIP3 H114264 8.526 8.508 3.075 0.2092 -0.2929 0.5312 19230TIP3 H214265 8.399 8.427 3.058 0.5147 -0.9793 1.3676 19231TIP3 OH214266 9.658 0.740 11.470 -0.2011 0.2379 0.1745 19231TIP3 H114267 9.735 0.731 11.526 -0.0949 0.3954 0.0571 19231TIP3 H214268 9.670 0.824 11.426 0.3141 -0.4178 -0.9838 19232TIP3 OH214269 8.715 10.783 10.619 0.3610 0.0209 -0.3871 19232TIP3 H114270 8.753 10.866 10.590 -0.1070 0.2968 -0.2206 19232TIP3 H214271 8.773 10.716 10.583 0.9970 0.4321 -0.1453 19233TIP3 OH214272 4.094 11.466 12.490 0.2358 0.4698 0.1950 19233TIP3 H114273 4.063 11.382 12.524 1.1360 0.7741 1.9313 19233TIP3 H214274 4.185 11.448 12.465 -0.5671 0.1114 -2.7835 19234TIP3 OH214275 3.937 6.543 0.405 0.6040 0.2568 0.5793 19234TIP3 H114276 3.916 6.538 0.312 2.9746 -1.3312 0.0127 19234TIP3 H214277 3.975 6.630 0.417 0.5582 0.3612 -0.0149 19235TIP3 OH214278 3.789 0.599 2.437 0.8652 0.2691 0.6868 19235TIP3 H114279 3.789 0.652 2.357 -2.1464 -2.1549 -1.1424 19235TIP3 H214280 3.745 0.654 2.502 0.5991 1.1684 -0.2237 19236TIP3 OH214281 2.748 5.355 3.384 0.4489 -0.2687 0.3449 19236TIP3 H114282 2.750 5.354 3.289 -1.2389 -1.9490 0.2527 19236TIP3 H214283 2.840 5.358 3.411 0.9490 0.0743 -1.3266 19237TIP3 OH214284 7.342 6.255 1.654 -0.5217 -0.3683 -0.2486 19237TIP3 H114285 7.300 6.318 1.595 0.0767 -0.2406 -0.5473 19237TIP3 H214286 7.329 6.292 1.741 0.1716 0.3853 -0.4506 19238TIP3 OH214287 5.308 2.508 1.948 0.1410 0.1879 -0.5136 19238TIP3 H114288 5.363 2.556 2.010 1.2709 -0.2797 -1.1177 19238TIP3 H214289 5.361 2.432 1.923 -1.4167 -1.1325 0.0553 19239TIP3 OH214290 0.180 5.642 3.156 -0.2694 -0.7145 -0.1522 19239TIP3 H114291 0.173 5.735 3.176 -0.6026 -1.0780 1.5718 19239TIP3 H214292 0.237 5.638 3.079 0.6924 0.8408 0.4417 19240TIP3 OH214293 10.620 10.741 11.200 -0.4033 -0.4003 0.2874 19240TIP3 H114294 10.610 10.735 11.295 1.1712 2.3364 0.7297 19240TIP3 H214295 10.690 10.806 11.187 -0.9310 -0.2947 -2.7494 19241TIP3 OH214296 1.338 3.394 1.204 -0.3299 0.1657 0.0826 19241TIP3 H114297 1.392 3.456 1.253 -0.6466 -0.3225 1.0745 19241TIP3 H214298 1.371 3.399 1.115 0.4545 0.8691 0.3989 19242TIP3 OH214299 7.353 10.569 0.101 -0.7573 0.3091 0.0302 19242TIP3 H114300 7.374 10.572 0.194 1.1687 -1.5757 -0.2684 19242TIP3 H214301 7.356 10.660 0.072 0.5222 0.7411 1.4150 19243TIP3 OH214302 2.738 8.790 2.227 0.6743 0.1813 0.0360 19243TIP3 H114303 2.686 8.761 2.302 1.3884 -0.0436 0.4602 19243TIP3 H214304 2.674 8.826 2.166 0.1914 1.5705 1.2898 19244TIP3 OH214305 4.198 8.253 4.265 0.5994 0.5306 -0.3682 19244TIP3 H114306 4.173 8.161 4.262 -1.0039 0.9508 -1.0236 19244TIP3 H214307 4.188 8.278 4.357 2.3519 -0.2473 0.0766 19245TIP3 OH214308 11.440 1.104 2.430 0.0623 0.0919 -0.4094 19245TIP3 H114309 11.522 1.059 2.448 -0.0889 -0.2226 -0.5080 19245TIP3 H214310 11.387 1.041 2.382 -0.1247 0.3969 -0.6082 19246TIP3 OH214311 11.550 4.824 2.705 0.0876 0.5438 -0.4702 19246TIP3 H114312 11.554 4.827 2.610 -0.5947 2.0743 -0.4801 19246TIP3 H214313 11.630 4.779 2.732 0.5568 0.5956 -1.7360 19247TIP3 OH214314 4.919 10.294 2.655 -0.2571 -0.2981 -0.4779 19247TIP3 H114315 4.919 10.380 2.613 0.8629 -0.3252 -0.5496 19247TIP3 H214316 4.896 10.233 2.585 -0.0468 -0.1671 -0.6603 19248TIP3 OH214317 2.577 1.655 12.790 0.9634 0.2731 0.4327 19248TIP3 H114318 2.592 1.614 12.875 2.4136 0.2853 0.2178 19248TIP3 H214319 2.563 1.747 12.809 -0.1010 0.0566 0.7515 19249TIP3 OH214320 0.073 8.494 10.878 0.2581 0.0609 0.4420 19249TIP3 H114321 0.072 8.535 10.964 2.5004 3.8686 -1.1067 19249TIP3 H214322 0.007 8.542 10.828 0.9701 -0.0985 -0.6920 19250TIP3 OH214323 5.653 0.422 3.021 0.2535 -0.1551 0.2157 19250TIP3 H114324 5.713 0.354 2.992 -1.2897 -1.8764 0.8749 19250TIP3 H214325 5.646 0.409 3.116 -0.5440 0.5236 0.2622 19251TIP3 OH214326 9.941 1.289 11.095 0.7782 -0.3479 -0.3263 19251TIP3 H114327 9.991 1.369 11.082 -0.1695 0.3112 -0.0454 19251TIP3 H214328 9.870 1.294 11.031 0.1238 -0.4576 0.3714 19252TIP3 OH214329 6.547 2.361 9.595 -0.0501 0.1743 0.1932 19252TIP3 H114330 6.465 2.325 9.562 1.4459 -2.7666 -0.6693 19252TIP3 H214331 6.562 2.316 9.678 0.4421 1.1135 0.6327 19253TIP3 OH214332 7.406 5.982 8.529 -0.0242 0.0387 0.0873 19253TIP3 H114333 7.417 5.966 8.436 -1.8146 -2.9863 0.2771 19253TIP3 H214334 7.343 6.053 8.535 0.6764 0.7668 -0.9662 19254TIP3 OH214335 11.909 2.258 3.492 -0.5656 0.1821 0.4141 19254TIP3 H114336 11.935 2.346 3.519 -0.9954 0.3940 0.1562 19254TIP3 H214337 11.876 2.270 3.402 0.8314 -0.5002 -0.2216 19255TIP3 OH214338 2.147 3.016 11.802 -0.6462 -0.0802 -0.2827 19255TIP3 H114339 2.139 2.968 11.719 -1.2277 -0.2194 -0.1526 19255TIP3 H214340 2.219 2.973 11.848 0.5845 0.8506 -1.2766 19256TIP3 OH214341 6.919 6.308 1.443 -0.2918 0.4243 -0.0364 19256TIP3 H114342 6.915 6.337 1.352 -0.6185 0.2671 -0.0752 19256TIP3 H214343 6.996 6.352 1.479 1.7663 -1.9596 -1.2369 19257TIP3 OH214344 2.870 7.888 12.770 -0.2120 -0.1766 -0.0777 19257TIP3 H114345 2.803 7.936 12.721 0.7244 0.9227 -0.3071 19257TIP3 H214346 2.949 7.941 12.762 0.0911 -0.1248 2.2840 19258TIP3 OH214347 6.296 9.438 12.429 0.2739 -0.2564 0.1071 19258TIP3 H114348 6.282 9.343 12.437 1.3572 -0.2729 2.9215 19258TIP3 H214349 6.383 9.445 12.388 -0.1808 -0.4289 -0.9224 19259TIP3 OH214350 3.644 8.634 2.605 0.3331 0.3525 0.1334 19259TIP3 H114351 3.707 8.635 2.677 2.4162 1.0546 -1.5819 19259TIP3 H214352 3.655 8.548 2.564 -0.5473 0.1076 0.4028 19260TIP3 OH214353 9.855 0.513 3.750 0.1018 0.4680 -0.4586 19260TIP3 H114354 9.845 0.605 3.726 -2.3882 0.2108 -0.6487 19260TIP3 H214355 9.767 0.477 3.744 0.7888 -1.6258 0.9368 19261TIP3 OH214356 3.626 3.868 11.846 0.1906 -0.2335 -0.4893 19261TIP3 H114357 3.607 3.777 11.824 0.7926 -0.8243 1.3035 19261TIP3 H214358 3.621 3.872 11.941 -0.4645 1.7706 -0.5465 19262TIP3 OH214359 0.460 4.346 4.328 -0.1883 0.0757 -0.2040 19262TIP3 H114360 0.490 4.406 4.397 -1.0481 0.7043 -0.3541 19262TIP3 H214361 0.398 4.288 4.372 0.1456 -0.2730 -0.1984 19263TIP3 OH214362 7.517 2.415 8.841 -0.8336 0.0173 -0.0445 19263TIP3 H114363 7.479 2.333 8.812 -0.5606 0.3511 -1.4761 19263TIP3 H214364 7.534 2.403 8.934 -0.0157 -1.8540 -0.3890 19264TIP3 OH214365 1.553 0.367 11.932 0.5002 0.0956 0.1436 19264TIP3 H114366 1.531 0.285 11.887 -0.0324 0.8767 -1.0784 19264TIP3 H214367 1.598 0.420 11.866 -0.2365 1.2593 0.5328 19265TIP3 OH214368 6.015 0.377 2.156 0.5477 -0.3527 0.5378 19265TIP3 H114369 5.927 0.384 2.192 0.7916 -1.5491 1.4274 19265TIP3 H214370 6.062 0.451 2.192 -0.4803 1.2461 -1.2155 19266TIP3 OH214371 8.818 9.702 2.618 0.2102 0.6353 0.5101 19266TIP3 H114372 8.791 9.672 2.531 2.7634 1.2303 -0.5850 19266TIP3 H214373 8.857 9.626 2.660 0.4111 0.7236 0.4872 19267TIP3 OH214374 10.952 0.970 10.941 -0.3978 -0.5079 0.1195 19267TIP3 H114375 10.999 0.982 11.023 0.9169 -2.1367 -0.3324 19267TIP3 H214376 10.983 1.041 10.885 -0.4080 -0.0891 0.6344 19268TIP3 OH214377 10.660 5.087 0.320 -0.0848 0.7611 0.0349 19268TIP3 H114378 10.634 5.015 0.377 2.0668 0.2307 0.4165 19268TIP3 H214379 10.579 5.113 0.276 -0.9002 -2.0863 -0.3506 19269TIP3 OH214380 0.569 0.422 2.393 0.3518 -0.4779 0.1754 19269TIP3 H114381 0.485 0.383 2.419 0.4341 -0.7382 0.0520 19269TIP3 H214382 0.635 0.365 2.432 0.5043 0.8526 2.0436 19270TIP3 OH214383 8.322 8.520 1.587 0.3550 -0.1450 0.1335 19270TIP3 H114384 8.257 8.586 1.612 0.3315 0.5633 -1.6718 19270TIP3 H214385 8.401 8.546 1.635 0.1092 0.6974 0.1027 19271TIP3 OH214386 0.833 8.230 10.649 -0.3374 0.7094 -0.5461 19271TIP3 H114387 0.772 8.249 10.720 0.1331 1.2984 -0.2947 19271TIP3 H214388 0.829 8.307 10.592 -0.9005 0.1409 -1.3156 19272TIP3 OH214389 9.574 4.614 12.060 -0.2724 -0.0350 -0.0067 19272TIP3 H114390 9.509 4.546 12.041 -0.7925 -0.3321 2.4931 19272TIP3 H214391 9.636 4.573 12.120 1.1138 0.8537 -0.7667 19273TIP3 OH214392 3.846 9.665 11.934 0.0403 -0.0305 0.5550 19273TIP3 H114393 3.788 9.694 12.004 -0.1496 0.7473 0.0907 19273TIP3 H214394 3.853 9.571 11.946 -0.4798 0.0089 1.2486 19274TIP3 OH214395 11.226 11.459 2.444 -0.3582 -0.3968 -0.2464 19274TIP3 H114396 11.315 11.487 2.427 -0.6523 -0.6923 -2.4624 19274TIP3 H214397 11.233 11.364 2.457 -0.2934 -0.3319 0.2368 19275TIP3 OH214398 11.215 3.875 1.979 0.0844 -0.2345 -0.1715 19275TIP3 H114399 11.233 3.785 2.003 -0.3968 -0.6077 -1.1644 19275TIP3 H214400 11.231 3.925 2.059 -1.1188 -1.3795 0.8253 19276TIP3 OH214401 3.472 1.960 4.025 0.5476 -0.1320 0.4724 19276TIP3 H114402 3.477 2.056 4.026 1.7125 -0.0808 -2.2629 19276TIP3 H214403 3.384 1.941 4.057 -0.0858 1.9124 0.1304 19277TIP3 OH214404 9.340 10.511 2.694 0.3708 0.1363 -0.1860 19277TIP3 H114405 9.373 10.489 2.782 3.3531 -0.3200 -1.3035 19277TIP3 H214406 9.367 10.437 2.640 0.7517 1.5029 -1.9379 19278TIP3 OH214407 7.933 9.744 2.699 0.2102 -0.4004 -0.4422 19278TIP3 H114408 7.945 9.736 2.604 -0.8812 -0.6525 -0.5698 19278TIP3 H214409 7.852 9.697 2.717 0.5798 -0.6345 0.6718 19279TIP3 OH214410 6.214 1.172 8.312 0.2673 -0.3740 -0.6236 19279TIP3 H114411 6.269 1.229 8.259 2.1589 -0.4558 1.1181 19279TIP3 H214412 6.153 1.132 8.250 -0.4259 2.6515 -2.0801 19280TIP3 OH214413 1.772 1.948 4.261 -0.3898 0.7094 0.5971 19280TIP3 H114414 1.738 2.031 4.295 -0.6640 0.2752 1.3861 19280TIP3 H214415 1.853 1.933 4.310 -0.5128 0.3453 0.6891 19281TIP3 OH214416 7.864 2.929 2.369 -0.1018 -0.0659 -0.3657 19281TIP3 H114417 7.775 2.900 2.387 0.1362 -0.7457 -0.2785 19281TIP3 H214418 7.868 3.018 2.404 -0.6098 -0.1978 0.0307 19282TIP3 OH214419 9.313 10.115 1.151 -0.3660 0.2942 -0.5341 19282TIP3 H114420 9.328 10.023 1.129 -0.1104 0.4187 -0.8969 19282TIP3 H214421 9.251 10.113 1.224 1.3544 -0.2514 0.9839 19283TIP3 OH214422 4.094 2.445 1.507 -0.4250 -0.2533 0.6545 19283TIP3 H114423 4.050 2.392 1.574 2.1097 -2.2307 0.9392 19283TIP3 H214424 4.179 2.466 1.545 0.1676 0.6305 -1.0361 19284TIP3 OH214425 4.668 11.701 12.651 -0.4528 0.3185 0.6655 19284TIP3 H114426 4.643 11.611 12.671 -0.3339 -0.1265 -1.0355 19284TIP3 H214427 4.670 11.745 12.736 0.4956 -1.5358 1.6545 19285TIP3 OH214428 3.983 8.541 2.240 -0.7842 0.1192 -0.4295 19285TIP3 H114429 4.037 8.499 2.308 -0.0975 1.0088 -0.3982 19285TIP3 H214430 3.913 8.584 2.289 -0.4203 0.5677 -0.2987 19286TIP3 OH214431 3.858 11.504 1.756 -0.4797 -0.2131 -0.6858 19286TIP3 H114432 3.934 11.557 1.779 -0.7741 -0.9293 2.2581 19286TIP3 H214433 3.891 11.414 1.757 -0.9003 -0.3886 -1.6216 19287TIP3 OH214434 11.521 7.401 9.072 0.6356 -0.1131 -0.0743 19287TIP3 H114435 11.556 7.313 9.063 -0.8197 -0.5687 -1.7852 19287TIP3 H214436 11.426 7.388 9.076 0.4504 1.3136 0.8439 19288TIP3 OH214437 8.934 11.098 10.133 0.0307 -0.0039 -0.0076 19288TIP3 H114438 8.973 11.011 10.139 1.0915 0.4416 -0.3412 19288TIP3 H214439 8.845 11.082 10.100 0.5686 -0.8773 -1.0782 19289TIP3 OH214440 10.602 1.813 1.636 0.1373 -0.2074 0.2338 19289TIP3 H114441 10.548 1.758 1.693 0.8578 -0.4359 0.7164 19289TIP3 H214442 10.598 1.771 1.550 1.7093 -1.8051 0.8739 19290TIP3 OH214443 11.076 7.949 10.015 -0.1987 0.1087 0.0995 19290TIP3 H114444 11.106 7.971 10.104 0.6039 0.6191 -0.2846 19290TIP3 H214445 11.053 7.856 10.020 0.0601 0.0755 0.7890 19291TIP3 OH214446 6.371 6.549 1.567 -0.0206 0.2939 0.2690 19291TIP3 H114447 6.369 6.643 1.548 -1.1440 0.2043 -0.1719 19291TIP3 H214448 6.287 6.517 1.533 0.5545 -0.9516 0.0007 19292TIP3 OH214449 11.284 8.830 12.858 -0.3809 -0.4115 0.1225 19292TIP3 H114450 11.370 8.835 12.898 -0.4457 0.4584 0.1807 19292TIP3 H214451 11.293 8.764 12.789 0.4182 -0.1175 -0.0664 19293TIP3 OH214452 9.175 0.491 12.813 0.0530 0.0353 0.0110 19293TIP3 H114453 9.251 0.432 12.817 -0.7076 -1.4683 -3.6450 19293TIP3 H214454 9.104 0.440 12.853 0.2128 -0.0142 0.2313 19294TIP3 OH214455 3.138 9.212 2.174 -0.3733 -0.5756 0.5377 19294TIP3 H114456 3.169 9.194 2.085 -1.3589 0.6771 -0.0913 19294TIP3 H214457 3.187 9.151 2.229 -0.2837 -1.9115 -0.9358 19295TIP3 OH214458 4.281 2.021 3.873 0.0513 0.1370 -0.5642 19295TIP3 H114459 4.355 1.961 3.873 0.2486 0.2326 2.3343 19295TIP3 H214460 4.305 2.090 3.811 1.2535 -1.0795 -1.4970 19296TIP3 OH214461 5.573 4.615 0.689 0.4722 -0.3912 0.2311 19296TIP3 H114462 5.542 4.676 0.756 1.8502 0.7842 -0.1478 19296TIP3 H214463 5.510 4.543 0.691 -2.9497 2.2920 -1.2960 19297TIP3 OH214464 10.106 7.181 8.986 -0.3890 0.9932 -0.0427 19297TIP3 H114465 10.151 7.159 9.069 0.2951 0.3549 -0.5666 19297TIP3 H214466 10.037 7.116 8.979 0.2981 0.2949 -0.5408 19298TIP3 OH214467 11.724 5.849 10.294 0.3550 0.7402 -0.7586 19298TIP3 H114468 11.764 5.770 10.259 -0.3235 0.1749 -0.3004 19298TIP3 H214469 11.796 5.900 10.329 0.8137 0.3876 -1.1747 19299TIP3 OH214470 9.533 7.541 0.102 0.3447 -0.2450 0.1372 19299TIP3 H114471 9.445 7.576 0.116 1.4799 2.2329 1.7709 19299TIP3 H214472 9.543 7.541 0.007 -1.2382 -0.1358 -0.0710 19300TIP3 OH214473 6.509 3.219 1.418 -0.2985 0.2263 -0.3696 19300TIP3 H114474 6.523 3.280 1.491 -0.9299 1.0341 -0.9053 19300TIP3 H214475 6.553 3.138 1.445 -0.1424 0.6592 0.7091 19301TIP3 OH214476 7.162 0.134 4.134 -0.3940 -0.2476 -0.2519 19301TIP3 H114477 7.113 0.109 4.056 0.5552 0.2747 -1.0353 19301TIP3 H214478 7.099 0.124 4.206 -0.7818 -2.3565 -0.8359 19302TIP3 OH214479 7.068 6.673 11.222 -0.1644 0.1083 -1.0754 19302TIP3 H114480 6.993 6.629 11.262 -0.9301 2.7822 0.6465 19302TIP3 H214481 7.030 6.729 11.154 0.3929 0.6234 -0.9736 19303TIP3 OH214482 11.780 9.849 8.024 0.1664 -0.5749 0.7659 19303TIP3 H114483 11.847 9.914 8.004 -0.1679 -0.1713 0.9078 19303TIP3 H214484 11.698 9.893 8.001 0.0544 -2.0700 -2.1192 19304TIP3 OH214485 6.607 7.066 11.897 -0.1750 -0.4055 -0.4735 19304TIP3 H114486 6.609 7.147 11.846 -0.5129 -0.6698 -0.9234 19304TIP3 H214487 6.518 7.063 11.933 -0.0313 -0.3694 -0.1139 19305TIP3 OH214488 3.448 6.931 9.931 -0.6023 0.8173 0.8674 19305TIP3 H114489 3.438 6.953 10.023 0.1676 1.9547 0.6994 19305TIP3 H214490 3.360 6.940 9.894 -0.7909 1.0079 1.3535 19306TIP3 OH214491 9.844 10.968 3.562 0.3627 -0.6800 -0.0018 19306TIP3 H114492 9.898 11.030 3.610 0.4276 -1.8802 1.5612 19306TIP3 H214493 9.777 10.940 3.625 0.7933 -2.7555 -0.3811 19307TIP3 OH214494 2.032 9.479 11.722 0.2128 0.2033 0.3465 19307TIP3 H114495 2.000 9.389 11.714 -0.7227 0.5035 0.4827 19307TIP3 H214496 1.967 9.531 11.674 0.7243 0.8088 0.3028 19308TIP3 OH214497 1.535 7.768 9.442 -0.1198 0.4661 -0.1753 19308TIP3 H114498 1.503 7.677 9.437 1.0071 -0.0156 0.9055 19308TIP3 H214499 1.592 7.777 9.366 0.3290 0.0243 0.1015 19309TIP3 OH214500 1.582 8.616 3.964 -0.1137 -0.1556 0.3353 19309TIP3 H114501 1.562 8.522 3.960 -1.4276 0.1571 -1.6488 19309TIP3 H214502 1.498 8.659 3.953 0.4794 1.2838 1.1843 19310TIP3 OH214503 11.230 11.664 3.293 0.6066 -0.5144 0.6017 19310TIP3 H114504 11.158 11.694 3.238 1.3879 1.8253 0.7353 19310TIP3 H214505 11.274 11.597 3.241 -0.0180 0.0289 -0.6622 19311TIP3 OH214506 5.947 9.666 2.491 -0.0166 -0.0006 0.0298 19311TIP3 H114507 5.944 9.620 2.408 0.8943 0.1535 -0.1066 19311TIP3 H214508 6.009 9.738 2.477 -0.9415 0.8951 0.4247 19312TIP3 OH214509 6.385 6.726 10.240 -0.2693 0.1891 -0.5618 19312TIP3 H114510 6.291 6.708 10.249 0.1014 -1.3795 0.6307 19312TIP3 H214511 6.409 6.769 10.322 0.1305 0.2844 -0.7279 19313TIP3 OH214512 10.059 0.703 12.668 0.0885 0.0015 0.5445 19313TIP3 H114513 10.077 0.797 12.678 0.2459 -0.1148 1.4126 19313TIP3 H214514 10.140 0.668 12.631 0.1675 0.1504 0.5703 19314TIP3 OH214515 6.005 11.689 2.530 0.0407 -0.0597 0.2662 19314TIP3 H114516 5.915 11.719 2.521 -0.0661 0.1586 1.7599 19314TIP3 H214517 6.058 11.768 2.519 -0.0662 0.1463 1.1589 19315TIP3 OH214518 1.741 5.559 0.826 -0.6594 0.3725 0.0746 19315TIP3 H114519 1.835 5.553 0.805 -0.1085 0.6885 2.2686 19315TIP3 H214520 1.724 5.484 0.883 -1.4822 0.9255 0.5687 19316TIP3 OH214521 8.451 5.784 0.618 0.4791 -0.0804 0.5291 19316TIP3 H114522 8.460 5.848 0.690 0.5095 0.0043 0.4505 19316TIP3 H214523 8.453 5.699 0.661 0.7321 -0.0368 0.6042 19317TIP3 OH214524 9.891 6.392 1.974 0.3235 -0.2405 0.3656 19317TIP3 H114525 9.805 6.353 1.958 0.1339 -0.2337 1.3207 19317TIP3 H214526 9.946 6.359 1.902 -0.9488 1.3703 -1.4421 19318TIP3 OH214527 2.989 10.452 11.734 0.2346 0.8912 -0.0468 19318TIP3 H114528 2.921 10.394 11.700 0.8148 0.8631 -1.2338 19318TIP3 H214529 2.974 10.536 11.690 -0.3188 1.5287 1.3079 19319TIP3 OH214530 1.136 10.962 12.368 -0.4378 0.2261 0.0179 19319TIP3 H114531 1.084 10.905 12.311 -0.5254 0.4048 -0.0833 19319TIP3 H214532 1.168 11.031 12.310 1.3444 -0.7998 -0.2843 19320TIP3 OH214533 3.203 7.527 11.273 0.0868 0.5088 0.3269 19320TIP3 H114534 3.128 7.585 11.283 0.2374 0.5620 1.2923 19320TIP3 H214535 3.276 7.576 11.310 0.1362 -0.4329 1.5692 19321TIP3 OH214536 1.568 0.013 1.755 0.2395 -0.5864 0.2891 19321TIP3 H114537 1.552 0.076 1.825 -0.4034 -0.2283 -0.1718 19321TIP3 H214538 1.491 -0.044 1.756 -0.6777 0.5555 -1.3202 19322TIP3 OH214539 10.449 5.902 9.770 0.2613 0.3372 0.0727 19322TIP3 H114540 10.439 5.807 9.759 0.6097 0.1174 1.4874 19322TIP3 H214541 10.378 5.939 9.717 -0.3159 -0.7322 0.0556 19323TIP3 OH214542 8.731 1.955 0.912 -0.3945 0.1277 0.3029 19323TIP3 H114543 8.769 1.871 0.936 1.0124 0.5224 -0.4336 19323TIP3 H214544 8.670 1.975 0.983 0.3710 -0.8001 1.2492 19324TIP3 OH214545 1.883 2.424 9.581 0.1416 0.3551 -0.1811 19324TIP3 H114546 1.820 2.371 9.532 -0.2547 -0.4371 1.1275 19324TIP3 H214547 1.920 2.484 9.516 0.7018 -1.5910 -1.7323 19325TIP3 OH214548 10.185 6.089 9.355 0.4566 0.0298 0.4670 19325TIP3 H114549 10.256 6.119 9.299 0.2821 -0.4434 -0.0135 19325TIP3 H214550 10.123 6.048 9.296 1.5837 -3.1099 1.2303 19326TIP3 OH214551 10.721 9.163 12.350 -1.2693 0.1098 -0.6632 19326TIP3 H114552 10.723 9.231 12.418 1.5001 0.7045 -1.2438 19326TIP3 H214553 10.699 9.083 12.398 0.8677 0.4638 1.0507 19327TIP3 OH214554 1.688 5.707 1.621 0.9603 0.2532 0.1123 19327TIP3 H114555 1.712 5.706 1.528 -0.9799 0.3637 -0.4382 19327TIP3 H214556 1.733 5.632 1.658 0.2086 -1.0001 -1.3786 19328TIP3 OH214557 6.544 3.552 1.860 0.7585 0.4277 -0.2244 19328TIP3 H114558 6.613 3.592 1.913 0.4843 -0.0980 0.5523 19328TIP3 H214559 6.559 3.585 1.771 1.2800 1.2565 0.1616 19329TIP3 OH214560 10.953 2.688 4.289 -0.2532 0.5194 -0.4424 19329TIP3 H114561 10.920 2.715 4.203 -4.1545 -0.7030 0.4655 19329TIP3 H214562 11.010 2.613 4.270 -3.0837 -1.4436 -1.9955 19330TIP3 OH214563 8.100 10.280 1.145 -0.2593 0.3383 0.1013 19330TIP3 H114564 8.017 10.310 1.182 -1.5262 -1.1479 -1.3344 19330TIP3 H214565 8.093 10.185 1.145 1.8377 0.1458 0.7046 19331TIP3 OH214566 5.820 5.021 3.011 -0.6702 0.0063 0.3640 19331TIP3 H114567 5.786 4.970 2.938 2.6287 1.1699 -2.2302 19331TIP3 H214568 5.866 4.956 3.066 0.5356 -0.3528 -1.0141 19332TIP3 OH214569 7.557 6.255 9.797 -0.1607 -0.7277 -0.2390 19332TIP3 H114570 7.474 6.299 9.816 -0.5196 -1.1863 -0.7161 19332TIP3 H214571 7.622 6.325 9.796 -0.6521 -0.2714 -0.5490 19333TIP3 OH214572 6.412 11.704 11.885 0.5558 -0.0023 -0.1915 19333TIP3 H114573 6.392 11.794 11.861 0.6427 0.3387 0.9531 19333TIP3 H214574 6.339 11.653 11.852 -0.6411 0.7965 1.1073 19334TIP3 OH214575 2.225 9.721 8.971 -0.2318 0.3633 -0.8865 19334TIP3 H114576 2.298 9.718 8.909 1.2846 -0.9612 0.8356 19334TIP3 H214577 2.224 9.634 9.011 -0.9960 1.2126 1.0698 19335TIP3 OH214578 3.993 2.431 8.817 -1.2571 0.7209 0.3382 19335TIP3 H114579 4.027 2.504 8.764 -0.9950 1.3409 1.3380 19335TIP3 H214580 3.898 2.445 8.817 -1.2224 0.9732 0.3896 19336TIP3 OH214581 0.288 7.496 10.848 0.1370 -0.5602 -0.1878 19336TIP3 H114582 0.360 7.451 10.891 -1.6963 -1.8525 1.7143 19336TIP3 H214583 0.289 7.584 10.885 -0.4854 -1.2003 1.4276 19337TIP3 OH214584 2.041 8.670 12.676 0.2863 0.2436 0.2185 19337TIP3 H114585 1.999 8.599 12.628 -1.2609 0.8810 0.5642 19337TIP3 H214586 1.993 8.749 12.648 0.1143 0.7770 1.9293 19338TIP3 OH214587 5.212 9.346 4.184 0.0603 0.6887 -0.1307 19338TIP3 H114588 5.128 9.392 4.177 -0.5408 -0.3187 0.2198 19338TIP3 H214589 5.272 9.397 4.130 -0.7877 1.4174 -0.4010 19339TIP3 OH214590 9.671 4.575 5.042 0.6002 0.1331 -0.1327 19339TIP3 H114591 9.639 4.514 5.108 2.5404 1.5955 2.3424 19339TIP3 H214592 9.625 4.549 4.962 -2.6186 -1.1849 1.9015 19340TIP3 OH214593 10.748 2.751 9.879 0.5399 0.1007 -0.1621 19340TIP3 H114594 10.701 2.809 9.819 1.1939 -0.1819 -0.9698 19340TIP3 H214595 10.840 2.771 9.865 0.6945 1.2978 2.0692 19341TIP3 OH214596 2.691 10.806 5.010 0.6278 -0.4557 -0.0031 19341TIP3 H114597 2.608 10.763 4.990 0.2391 0.0980 0.4028 19341TIP3 H214598 2.738 10.807 4.927 0.2039 -0.7149 -0.2481 19342TIP3 OH214599 0.560 4.875 12.485 0.3014 0.2058 0.2470 19342TIP3 H114600 0.543 4.928 12.407 1.8168 -0.2819 -0.4433 19342TIP3 H214601 0.525 4.928 12.557 -3.0136 -0.2323 -0.8727 19343TIP3 OH214602 10.059 1.653 1.781 0.1764 -0.0756 -0.2012 19343TIP3 H114603 9.994 1.691 1.722 -1.2654 -1.0418 0.6980 19343TIP3 H214604 10.065 1.715 1.854 -0.1432 -0.2307 -0.0390 19344TIP3 OH214605 0.253 6.506 2.649 0.2492 -0.8499 -0.0158 19344TIP3 H114606 0.245 6.458 2.732 1.3156 -1.7268 -0.4005 19344TIP3 H214607 0.335 6.475 2.611 -0.1919 -0.4117 -1.3847 19345TIP3 OH214608 1.581 4.735 0.435 -0.2587 0.2405 -0.2351 19345TIP3 H114609 1.614 4.767 0.352 -0.9480 -0.0458 -0.6283 19345TIP3 H214610 1.645 4.764 0.500 0.6574 -0.1663 -0.9472 19346TIP3 OH214611 0.603 1.305 3.844 0.0728 0.1267 -0.3878 19346TIP3 H114612 0.622 1.251 3.921 -0.7705 -0.2237 -0.4128 19346TIP3 H214613 0.522 1.267 3.808 -0.4481 1.3199 -0.5003 19347TIP3 OH214614 0.784 10.444 12.169 -0.0581 -0.4956 -0.2087 19347TIP3 H114615 0.824 10.384 12.107 1.2650 0.0123 0.1285 19347TIP3 H214616 0.779 10.527 12.123 -2.1781 -0.8779 -0.7895 19348TIP3 OH214617 7.051 4.863 11.252 0.2960 -0.7564 0.1470 19348TIP3 H114618 7.085 4.870 11.341 -1.4298 0.4057 0.7582 19348TIP3 H214619 7.129 4.860 11.196 1.3957 -1.0801 1.6472 19349TIP3 OH214620 2.837 4.633 0.566 0.0303 0.1756 -0.8178 19349TIP3 H114621 2.879 4.561 0.613 0.9274 0.4290 -1.2024 19349TIP3 H214622 2.900 4.658 0.498 0.0357 1.7654 -0.2746 19350TIP3 OH214623 1.529 3.725 0.521 0.7098 -0.3508 -0.5348 19350TIP3 H114624 1.506 3.640 0.559 -0.0916 -0.3341 -0.9520 19350TIP3 H214625 1.484 3.726 0.436 0.8400 0.4217 -0.5981 19351TIP3 OH214626 7.685 4.197 12.554 0.4006 0.1781 0.0622 19351TIP3 H114627 7.744 4.224 12.625 1.7112 -0.7723 -0.6249 19351TIP3 H214628 7.743 4.166 12.485 -0.8547 0.8940 -1.3827 19352TIP3 OH214629 2.365 5.274 2.188 0.0155 0.1952 0.3750 19352TIP3 H114630 2.421 5.214 2.239 0.2939 1.2639 1.3827 19352TIP3 H214631 2.294 5.219 2.156 0.1151 -0.6381 1.4991 19353TIP3 OH214632 7.418 0.866 10.526 -0.1958 -0.5437 0.3756 19353TIP3 H114633 7.348 0.906 10.474 1.2008 1.0214 -0.3702 19353TIP3 H214634 7.406 0.901 10.614 1.2454 1.9858 -0.3486 19354TIP3 OH214635 11.418 5.146 9.953 0.2781 -0.4197 0.0688 19354TIP3 H114636 11.404 5.142 9.858 0.5093 -1.5569 0.0686 19354TIP3 H214637 11.390 5.234 9.978 1.0097 0.1931 -1.1835 19355TIP3 OH214638 9.989 8.664 4.522 0.3841 0.4664 0.8626 19355TIP3 H114639 9.911 8.687 4.471 1.4999 -1.8319 -2.2183 19355TIP3 H214640 10.046 8.741 4.515 -1.5387 2.2527 3.3192 19356TIP3 OH214641 11.852 10.276 0.819 0.7937 0.2616 0.5669 19356TIP3 H114642 11.807 10.360 0.826 0.5383 0.3029 -1.1438 19356TIP3 H214643 11.924 10.282 0.882 0.5932 1.6329 0.6923 19357TIP3 OH214644 3.181 8.470 0.630 0.3175 0.0656 -1.1100 19357TIP3 H114645 3.122 8.427 0.692 0.0650 1.2858 -0.4634 19357TIP3 H214646 3.186 8.410 0.556 1.2204 -1.7906 0.3807 19358TIP3 OH214647 6.250 6.375 11.719 0.1281 -0.0772 -0.1202 19358TIP3 H114648 6.255 6.455 11.772 0.0927 -0.3323 0.2690 19358TIP3 H214649 6.158 6.369 11.692 0.1311 0.0100 -0.1523 19359TIP3 OH214650 2.692 0.218 9.575 0.3277 0.7806 -0.3357 19359TIP3 H114651 2.636 0.144 9.598 -0.8280 1.6295 -0.3210 19359TIP3 H214652 2.717 0.203 9.484 0.1472 0.3530 -0.3163 19360TIP3 OH214653 10.341 8.612 2.677 0.3138 -0.2082 0.4716 19360TIP3 H114654 10.409 8.674 2.649 0.6209 -1.1896 -1.0854 19360TIP3 H214655 10.377 8.526 2.655 -1.2690 -0.7768 0.0057 19361TIP3 OH214656 4.459 1.115 7.734 0.9243 -0.1015 0.3074 19361TIP3 H114657 4.389 1.094 7.796 2.5408 -1.6055 1.7521 19361TIP3 H214658 4.488 1.202 7.759 -0.0470 0.3154 0.0379 19362TIP3 OH214659 0.228 7.498 1.037 -0.4410 0.0248 0.2557 19362TIP3 H114660 0.255 7.407 1.048 -1.5375 -0.5223 -1.2006 19362TIP3 H214661 0.307 7.549 1.051 0.4265 -1.2382 0.0558 19363TIP3 OH214662 4.330 2.399 12.931 0.7187 -0.4911 0.5946 19363TIP3 H114663 4.306 2.491 12.919 -0.0278 -0.6299 0.9624 19363TIP3 H214664 4.392 2.381 12.861 0.0394 -0.0042 -0.1466 19364TIP3 OH214665 3.005 10.908 11.075 0.3452 0.3466 -0.2675 19364TIP3 H114666 3.079 10.960 11.106 1.1398 0.3314 -2.0099 19364TIP3 H214667 2.938 10.973 11.051 0.7847 0.5177 -1.0725 19365TIP3 OH214668 6.221 1.946 10.381 -0.0256 0.4013 -0.0151 19365TIP3 H114669 6.244 2.034 10.409 -2.6844 1.1040 0.1877 19365TIP3 H214670 6.196 1.956 10.289 -0.7563 -0.0290 0.1271 19366TIP3 OH214671 9.801 7.024 12.523 0.3754 0.1377 -0.0676 19366TIP3 H114672 9.804 6.929 12.511 1.6528 0.4329 -2.8046 19366TIP3 H214673 9.889 7.048 12.549 0.3719 0.6746 -0.5317 19367TIP3 OH214674 0.949 9.813 1.011 -0.0337 0.3282 0.0546 19367TIP3 H114675 0.945 9.820 0.916 2.2609 3.6184 0.0542 19367TIP3 H214676 0.905 9.891 1.043 -2.9456 -1.8719 1.9433 19368TIP3 OH214677 2.283 8.991 0.727 0.0951 0.1675 0.0796 19368TIP3 H114678 2.332 8.938 0.663 -0.7897 -0.1420 -0.3497 19368TIP3 H214679 2.253 8.928 0.792 -0.5312 0.2101 -0.1644 19369TIP3 OH214680 0.815 1.896 9.980 -0.1880 0.8185 0.7140 19369TIP3 H114681 0.906 1.869 9.985 -0.7756 -1.2124 1.9238 19369TIP3 H214682 0.766 1.814 9.969 -1.8689 1.8479 0.1144 19370TIP3 OH214683 1.063 7.230 0.641 0.3333 -1.1803 -0.1760 19370TIP3 H114684 0.979 7.270 0.618 0.9870 -0.8013 -2.0856 19370TIP3 H214685 1.120 7.305 0.659 1.1634 -1.2375 -2.3193 19371TIP3 OH214686 5.772 9.727 8.462 -0.0927 -0.2295 0.1200 19371TIP3 H114687 5.736 9.815 8.471 -0.0632 -0.1149 -0.8476 19371TIP3 H214688 5.705 9.670 8.499 0.3321 0.2625 1.7355 19372TIP3 OH214689 2.655 10.290 11.560 0.6689 0.4713 -0.0740 19372TIP3 H114690 2.594 10.237 11.612 0.7174 0.8100 0.3334 19372TIP3 H214691 2.730 10.232 11.545 0.5642 0.3013 0.0524 19373TIP3 OH214692 8.632 11.310 8.297 0.4921 0.4196 -0.1743 19373TIP3 H114693 8.722 11.278 8.293 0.4196 -0.1516 1.7956 19373TIP3 H214694 8.639 11.397 8.337 0.1888 0.4599 -0.2043 19374TIP3 OH214695 0.182 3.132 3.244 0.3798 -0.3202 -0.1044 19374TIP3 H114696 0.154 3.100 3.330 -1.5935 -0.0174 -0.5767 19374TIP3 H214697 0.117 3.096 3.183 0.4087 1.3223 -1.1526 19375TIP3 OH214698 7.236 11.865 10.842 -0.1240 -0.0926 0.6181 19375TIP3 H114699 7.272 11.825 10.921 -0.4876 -0.6422 0.5081 19375TIP3 H214700 7.313 11.892 10.792 0.1113 0.0925 1.0720 19376TIP3 OH214701 11.080 4.764 11.372 0.3650 -0.6679 -0.2133 19376TIP3 H114702 11.053 4.730 11.457 2.2807 -1.3731 0.1559 19376TIP3 H214703 11.091 4.858 11.385 4.3726 -1.1812 1.5015 19377TIP3 OH214704 9.408 7.647 11.734 0.0094 0.0184 0.1348 19377TIP3 H114705 9.397 7.552 11.728 -2.9355 0.2701 -0.3457 19377TIP3 H214706 9.395 7.678 11.644 1.7814 0.8628 0.1317 19378TIP3 OH214707 11.809 0.998 1.572 -0.1406 0.1164 0.8453 19378TIP3 H114708 11.783 1.056 1.644 -4.0965 0.1627 -0.3820 19378TIP3 H214709 11.757 0.919 1.585 0.1050 -0.4337 -1.2076 19379TIP3 OH214710 4.943 9.442 11.092 -0.6524 -0.8739 0.1266 19379TIP3 H114711 4.862 9.492 11.102 -0.1124 -0.0401 0.5619 19379TIP3 H214712 4.941 9.409 11.003 -0.4914 0.9506 -0.5964 19380TIP3 OH214713 11.377 7.448 2.058 1.1624 -0.1920 -0.5749 19380TIP3 H114714 11.460 7.403 2.073 0.9249 -0.5830 -0.4353 19380TIP3 H214715 11.393 7.502 1.980 1.7677 0.2964 -0.1119 19381TIP3 OH214716 7.570 3.682 3.603 -0.4249 -0.4111 0.4649 19381TIP3 H114717 7.555 3.591 3.576 0.0154 0.0569 -1.4767 19381TIP3 H214718 7.510 3.734 3.549 0.6903 0.5973 0.1439 19382TIP3 OH214719 7.071 7.259 2.691 0.4431 -0.1446 -0.3334 19382TIP3 H114720 6.998 7.315 2.720 0.3029 -0.8745 0.7829 19382TIP3 H214721 7.054 7.175 2.733 2.3037 -0.1309 0.5263 19383TIP3 OH214722 4.769 5.101 3.891 -1.3244 0.1528 -0.3779 19383TIP3 H114723 4.745 5.169 3.828 -1.1560 -0.0155 -0.6264 19383TIP3 H214724 4.745 5.138 3.976 -0.2730 0.9710 -0.4077 19384TIP3 OH214725 10.966 10.809 12.570 -0.1845 0.6761 -0.5553 19384TIP3 H114726 11.004 10.762 12.645 -0.1513 0.2382 -0.8376 19384TIP3 H214727 10.961 10.742 12.501 -0.5040 0.9964 -0.8443 19385TIP3 OH214728 10.353 2.050 3.647 0.6606 -0.6145 -0.3219 19385TIP3 H114729 10.389 2.134 3.620 1.2509 -1.2285 -1.5422 19385TIP3 H214730 10.336 2.004 3.564 1.1917 -2.0393 0.3275 19386TIP3 OH214731 0.164 9.531 11.622 -0.2716 0.2110 -0.5734 19386TIP3 H114732 0.090 9.586 11.647 -0.2291 0.3449 -0.7395 19386TIP3 H214733 0.139 9.443 11.651 0.0741 0.4747 0.5475 19387TIP3 OH214734 2.632 3.818 10.787 0.0642 -0.2070 -0.0523 19387TIP3 H114735 2.728 3.824 10.783 0.0807 0.5384 1.1456 19387TIP3 H214736 2.606 3.804 10.696 1.2963 -0.1606 -0.4360 19388TIP3 OH214737 11.376 0.696 11.815 0.4631 0.9936 -0.0595 19388TIP3 H114738 11.299 0.704 11.872 0.4388 -0.2656 0.1181 19388TIP3 H214739 11.357 0.753 11.741 -1.0961 0.0006 -0.4817 19389TIP3 OH214740 7.201 9.763 10.962 -0.0595 -0.1719 0.2853 19389TIP3 H114741 7.165 9.674 10.956 -1.8103 0.5156 0.2264 19389TIP3 H214742 7.247 9.764 11.046 -1.3095 -0.6919 1.0076 19390TIP3 OH214743 5.838 11.395 9.696 -0.1742 0.0402 0.2790 19390TIP3 H114744 5.784 11.473 9.709 -0.0856 -0.1789 2.3100 19390TIP3 H214745 5.919 11.428 9.658 -0.9371 0.6397 -0.8680 19391TIP3 OH214746 9.215 5.487 8.607 -0.0802 -0.0302 0.2275 19391TIP3 H114747 9.222 5.456 8.517 2.3847 1.7426 -0.2641 19391TIP3 H214748 9.267 5.425 8.658 -1.2501 -0.8734 0.4388 19392TIP3 OH214749 10.041 7.722 0.970 -0.3441 0.5220 0.2532 19392TIP3 H114750 10.132 7.703 0.991 0.2111 1.4878 -1.1535 19392TIP3 H214751 10.028 7.813 0.998 -2.0274 -0.6392 3.9134 19393TIP3 OH214752 5.548 0.580 11.489 0.0622 0.0221 0.2453 19393TIP3 H114753 5.643 0.579 11.502 -0.0502 2.1118 1.6310 19393TIP3 H214754 5.523 0.487 11.493 1.9777 -0.5427 0.2315 19394TIP3 OH214755 11.634 3.474 4.197 -0.2736 -0.5621 -0.6001 19394TIP3 H114756 11.556 3.483 4.253 1.6085 1.1629 1.9673 19394TIP3 H214757 11.687 3.408 4.242 0.1404 -1.1265 -1.8806 19395TIP3 OH214758 0.634 11.605 4.571 -1.0768 -0.1912 0.1729 19395TIP3 H114759 0.675 11.540 4.628 -2.7784 -1.4241 0.0721 19395TIP3 H214760 0.644 11.688 4.618 0.5619 -0.5994 0.6167 19396TIP3 OH214761 5.622 10.991 11.858 -0.6037 -0.0980 0.5161 19396TIP3 H114762 5.620 11.068 11.915 4.7592 -0.5337 1.8115 19396TIP3 H214763 5.579 10.922 11.909 -0.7645 0.8288 1.6645 19397TIP3 OH214764 3.727 0.380 8.849 -0.0247 -0.5589 -0.2184 19397TIP3 H114765 3.819 0.396 8.871 -0.2103 0.8986 -0.3802 19397TIP3 H214766 3.679 0.399 8.930 -0.4535 2.0993 -0.9881 19398TIP3 OH214767 9.303 4.460 9.308 -0.4792 0.3009 0.0199 19398TIP3 H114768 9.344 4.496 9.387 -0.8412 -0.9095 0.7926 19398TIP3 H214769 9.212 4.444 9.334 -0.0144 -2.5127 0.2518 19399TIP3 OH214770 1.820 10.721 9.465 0.0179 0.0354 0.3646 19399TIP3 H114771 1.891 10.657 9.456 -0.2653 -0.5972 2.1970 19399TIP3 H214772 1.774 10.694 9.545 -1.5458 1.1554 -0.1181 19400TIP3 OH214773 2.957 7.111 0.134 -0.4661 0.9402 0.2845 19400TIP3 H114774 2.921 7.074 0.053 0.3681 -1.9307 1.1162 19400TIP3 H214775 3.034 7.160 0.105 0.1339 -0.4714 -0.6842 19401TIP3 OH214776 8.656 9.756 0.266 -0.2718 1.0169 -0.2658 19401TIP3 H114777 8.751 9.768 0.260 0.3104 -1.3479 2.2733 19401TIP3 H214778 8.637 9.769 0.359 -1.9864 -1.0911 -0.2645 19402TIP3 OH214779 0.070 4.162 4.108 -0.1387 0.3335 0.0764 19402TIP3 H114780 0.010 4.093 4.081 0.4214 0.4203 -1.5526 19402TIP3 H214781 0.153 4.118 4.124 -0.4465 0.2985 1.6776 19403TIP3 OH214782 2.003 0.646 0.072 0.3578 0.4804 0.5786 19403TIP3 H114783 2.004 0.740 0.050 -2.3632 0.5913 0.5427 19403TIP3 H214784 1.985 0.603 -0.011 1.1984 -0.0630 0.6704 19404TIP3 OH214785 9.923 8.934 10.993 -0.2482 0.3548 -0.7072 19404TIP3 H114786 10.002 8.963 11.037 -0.6338 0.2438 0.0856 19404TIP3 H214787 9.898 9.008 10.937 1.2504 -0.1821 -2.1846 19405TIP3 OH214788 1.002 8.684 12.657 -0.2975 -0.2631 -0.2596 19405TIP3 H114789 0.990 8.713 12.747 -1.3735 3.2951 -1.3915 19405TIP3 H214790 0.919 8.642 12.635 -0.5451 0.0716 0.0154 19406TIP3 OH214791 11.812 2.165 10.425 -0.0623 0.2952 0.4620 19406TIP3 H114792 11.841 2.253 10.400 0.4578 0.2821 1.0057 19406TIP3 H214793 11.893 2.116 10.436 -0.3228 -1.1610 -2.9267 19407TIP3 OH214794 10.322 0.412 2.633 -0.5602 -0.0612 0.6337 19407TIP3 H114795 10.261 0.371 2.572 0.2177 -0.5479 0.1627 19407TIP3 H214796 10.365 0.338 2.676 1.8149 0.1620 -1.1492 19408TIP3 OH214797 0.544 11.268 11.862 0.3339 0.0845 -0.0589 19408TIP3 H114798 0.466 11.222 11.891 0.7070 0.5172 1.8328 19408TIP3 H214799 0.530 11.286 11.770 -1.2054 -0.9965 -0.0622 19409TIP3 OH214800 7.851 7.818 0.619 -0.3066 -0.3583 -0.5299 19409TIP3 H114801 7.882 7.872 0.546 0.0830 0.2423 0.0664 19409TIP3 H214802 7.929 7.800 0.671 -0.9392 1.3170 1.0928 19410TIP3 OH214803 7.402 11.305 11.026 0.0808 -0.9190 0.2808 19410TIP3 H114804 7.437 11.353 10.951 0.0982 0.8445 1.3578 19410TIP3 H214805 7.357 11.230 10.988 -0.2794 0.1540 -1.5158 19411TIP3 OH214806 7.905 2.026 12.854 0.2109 0.5793 -0.1426 19411TIP3 H114807 7.842 1.956 12.868 0.7962 0.2794 1.1194 19411TIP3 H214808 7.873 2.072 12.776 -1.9988 0.9128 0.9007 19412TIP3 OH214809 3.892 10.772 3.615 -0.2668 -0.5877 -0.1729 19412TIP3 H114810 3.810 10.772 3.665 -1.0558 -0.8034 -1.4202 19412TIP3 H214811 3.895 10.858 3.574 -0.6774 -1.1229 -1.3706 19413TIP3 OH214812 8.832 5.538 0.347 -0.3894 -0.1439 -0.2427 19413TIP3 H114813 8.918 5.497 0.342 -0.9754 -1.6120 1.0186 19413TIP3 H214814 8.822 5.562 0.439 -1.2038 0.3370 -0.4441 19414TIP3 OH214815 6.696 10.488 2.007 0.3004 0.3868 0.4008 19414TIP3 H114816 6.651 10.439 1.939 0.8521 1.4055 -0.7339 19414TIP3 H214817 6.636 10.486 2.082 -0.4355 -0.5062 -0.1879 19415TIP3 OH214818 10.846 7.549 1.428 -0.5406 -0.3919 0.0485 19415TIP3 H114819 10.759 7.587 1.446 -1.5399 -1.2749 -2.4767 19415TIP3 H214820 10.874 7.590 1.347 0.8208 -1.1307 0.1168 19416TIP3 OH214821 6.749 6.517 10.264 0.2525 -0.3474 0.1454 19416TIP3 H114822 6.711 6.595 10.224 0.5668 0.2219 0.9496 19416TIP3 H214823 6.690 6.446 10.238 -1.3656 0.5095 1.3543 19417TIP3 OH214824 4.791 4.625 12.309 -0.1830 0.6491 -0.3378 19417TIP3 H114825 4.748 4.699 12.353 0.4385 0.2999 0.8790 19417TIP3 H214826 4.790 4.650 12.216 -1.4209 1.4494 -0.1407 19418TIP3 OH214827 4.956 7.339 11.738 -0.0597 -0.4385 0.3161 19418TIP3 H114828 4.980 7.293 11.658 1.5094 -0.1114 0.5614 19418TIP3 H214829 4.969 7.432 11.717 -0.5858 -0.2812 0.6570 19419TIP3 OH214830 2.892 2.450 11.325 0.0499 -0.0963 -0.3771 19419TIP3 H114831 2.887 2.366 11.370 1.3668 0.8928 1.8089 19419TIP3 H214832 2.819 2.450 11.265 -1.3038 -1.9251 1.1583 19420TIP3 OH214833 5.991 8.571 2.093 0.1312 0.3672 0.1060 19420TIP3 H114834 5.934 8.603 2.163 -0.7507 0.9631 -0.8357 19420TIP3 H214835 5.969 8.479 2.083 -0.7335 0.6033 -0.2765 19421TIP3 OH214836 8.742 7.490 12.473 0.1142 0.2239 0.1949 19421TIP3 H114837 8.793 7.441 12.409 -1.0011 0.9501 -1.2993 19421TIP3 H214838 8.805 7.551 12.512 0.9336 -0.6320 0.2483 19422TIP3 OH214839 0.768 8.512 1.628 -0.0458 0.4077 -0.1498 19422TIP3 H114840 0.763 8.419 1.649 0.8654 0.5240 0.6702 19422TIP3 H214841 0.679 8.545 1.641 -0.4422 -0.3960 -0.7528 19423TIP3 OH214842 8.078 3.693 9.571 -0.1556 1.2651 -0.0284 19423TIP3 H114843 8.116 3.658 9.651 0.2195 2.3206 0.2732 19423TIP3 H214844 8.011 3.629 9.547 -0.8722 1.3495 1.5967 19424TIP3 OH214845 8.361 3.025 8.344 0.0124 -0.0360 0.0997 19424TIP3 H114846 8.372 2.993 8.433 2.1238 -0.3878 -0.2509 19424TIP3 H214847 8.313 2.955 8.299 -0.8039 0.0220 0.8591 19425TIP3 OH214848 2.605 5.570 1.210 0.3166 -0.1192 -0.5041 19425TIP3 H114849 2.599 5.571 1.306 -2.8210 2.4893 -0.5575 19425TIP3 H214850 2.622 5.661 1.185 -1.4080 -0.2487 -2.4363 19426TIP3 OH214851 9.608 11.875 3.099 -0.1376 -0.1960 0.2814 19426TIP3 H114852 9.636 11.945 3.158 0.9464 -0.4531 0.0830 19426TIP3 H214853 9.536 11.832 3.146 -2.0348 2.1105 -0.3197 19427TIP3 OH214854 10.652 6.783 3.478 0.5021 -0.1270 -0.2074 19427TIP3 H114855 10.605 6.821 3.552 0.3997 1.3000 -0.9534 19427TIP3 H214856 10.713 6.852 3.450 1.4721 -1.1328 -0.6243 19428TIP3 OH214857 7.306 1.088 12.212 0.0445 -0.7591 0.0034 19428TIP3 H114858 7.332 1.116 12.125 0.9933 3.2780 1.3816 19428TIP3 H214859 7.221 1.128 12.227 0.8688 0.5349 1.6383 19429TIP3 OH214860 6.959 2.083 1.574 0.0019 -0.3660 -0.3274 19429TIP3 H114861 7.044 2.125 1.584 -0.4474 0.5675 -0.3508 19429TIP3 H214862 6.897 2.155 1.569 -0.8285 -1.0443 -0.0233 19430TIP3 OH214863 11.742 3.113 7.571 -0.8275 -0.0030 0.5641 19430TIP3 H114864 11.803 3.090 7.641 0.0591 -0.1553 -0.2329 19430TIP3 H214865 11.685 3.179 7.609 -0.2232 0.0654 1.3631 19431TIP3 OH214866 3.104 5.040 12.441 0.3095 -0.2603 0.0323 19431TIP3 H114867 3.132 5.126 12.475 -1.1377 0.1549 0.2456 19431TIP3 H214868 3.030 5.016 12.496 -0.0778 -1.0764 -0.8219 19432TIP3 OH214869 6.454 3.624 1.584 0.4925 -0.5629 0.4805 19432TIP3 H114870 6.485 3.684 1.516 1.3530 -0.1876 1.1821 19432TIP3 H214871 6.360 3.640 1.590 0.7135 0.7364 0.6678 19433TIP3 OH214872 11.928 6.156 4.076 0.0307 -0.1405 -0.4177 19433TIP3 H114873 11.861 6.091 4.098 -0.7059 1.1558 1.4952 19433TIP3 H214874 11.895 6.238 4.112 1.7203 0.9750 -1.2357 19434TIP3 OH214875 8.559 11.422 10.496 0.7003 -0.2508 -0.5645 19434TIP3 H114876 8.531 11.512 10.479 0.5661 -0.1886 -0.0283 19434TIP3 H214877 8.573 11.419 10.590 -0.0517 -1.0047 -0.4648 19435TIP3 OH214878 8.213 3.633 9.810 0.2472 0.0420 -0.1167 19435TIP3 H114879 8.300 3.594 9.808 0.8094 1.2341 -0.2965 19435TIP3 H214880 8.169 3.590 9.883 0.7042 -1.1397 -0.5242 19436TIP3 OH214881 6.412 7.781 10.259 0.1392 0.3678 -0.0226 19436TIP3 H114882 6.317 7.769 10.265 0.0007 2.0754 3.1278 19436TIP3 H214883 6.423 7.862 10.211 -0.0475 0.5378 0.2171 19437TIP3 OH214884 6.803 4.926 3.926 0.1193 0.2552 0.3611 19437TIP3 H114885 6.892 4.958 3.936 0.0223 0.3068 1.0977 19437TIP3 H214886 6.772 4.912 4.015 0.1474 -1.8440 0.1002 19438TIP3 OH214887 3.199 4.201 10.015 0.1345 -0.4733 -0.2697 19438TIP3 H114888 3.214 4.161 9.929 0.8058 -1.1260 0.1412 19438TIP3 H214889 3.198 4.128 10.076 -0.2178 -0.0019 0.2967 19439TIP3 OH214890 6.651 3.816 11.201 -0.4608 -0.0380 -0.2787 19439TIP3 H114891 6.555 3.816 11.210 -0.3883 0.4128 0.5880 19439TIP3 H214892 6.683 3.834 11.290 0.4184 0.2623 -0.6513 19440TIP3 OH214893 5.599 9.998 2.888 -0.8726 -0.3403 -0.5903 19440TIP3 H114894 5.657 10.073 2.895 0.5228 -1.3390 -0.8990 19440TIP3 H214895 5.613 9.966 2.799 -0.0039 -2.0421 0.1097 19441TIP3 OH214896 0.290 5.174 1.662 0.1293 0.4457 0.1725 19441TIP3 H114897 0.363 5.156 1.721 0.8315 2.4646 0.0211 19441TIP3 H214898 0.331 5.202 1.580 -0.7680 1.8462 0.1550 19442TIP3 OH214899 6.392 10.365 3.202 0.3262 0.0141 -0.0052 19442TIP3 H114900 6.299 10.342 3.201 0.2165 0.2983 1.2550 19442TIP3 H214901 6.432 10.308 3.137 -0.6316 -0.5689 -0.1006 19443TIP3 OH214902 10.359 5.579 9.154 0.1718 0.2488 -0.2496 19443TIP3 H114903 10.307 5.621 9.086 0.8736 1.5452 -0.0351 19443TIP3 H214904 10.376 5.491 9.121 0.1560 0.7198 -1.5700 19444TIP3 OH214905 7.354 1.242 2.677 -0.4241 -0.0027 0.0269 19444TIP3 H114906 7.430 1.298 2.692 -0.8305 0.5157 0.1484 19444TIP3 H214907 7.332 1.207 2.764 0.1217 -0.7480 -0.1174 19445TIP3 OH214908 5.642 1.181 11.081 0.0691 -0.1504 0.8868 19445TIP3 H114909 5.576 1.210 11.017 0.4939 -0.1754 0.4321 19445TIP3 H214910 5.592 1.134 11.148 -0.4261 0.2018 0.7665 19446TIP3 OH214911 6.187 6.857 11.941 0.6403 -0.5808 -0.0616 19446TIP3 H114912 6.095 6.834 11.954 0.6519 -0.4493 0.2415 19446TIP3 H214913 6.186 6.922 11.871 0.2108 1.8180 2.0350 19447TIP3 OH214914 11.452 3.694 10.741 0.6126 0.5452 -0.3267 19447TIP3 H114915 11.547 3.695 10.750 0.5729 -0.8141 0.6345 19447TIP3 H214916 11.430 3.602 10.732 -0.4093 0.9804 -3.7809 19448TIP3 OH214917 6.961 8.516 3.912 -0.4966 0.3492 -0.0030 19448TIP3 H114918 6.959 8.507 4.007 1.5847 -0.7666 -0.0117 19448TIP3 H214919 6.977 8.609 3.897 4.0463 -0.0454 0.9874 19449TIP3 OH214920 5.706 10.623 2.765 -0.5941 -0.3877 -0.9705 19449TIP3 H114921 5.678 10.706 2.726 -0.9167 -0.4681 -0.9179 19449TIP3 H214922 5.628 10.590 2.810 -0.7128 -1.1086 -1.6724 19450TIP3 OH214923 7.840 5.753 3.003 0.0059 -0.0026 0.2444 19450TIP3 H114924 7.930 5.783 3.009 -0.0217 -0.2617 3.1006 19450TIP3 H214925 7.794 5.825 2.959 1.5997 -0.0812 -1.7274 19451TIP3 OH214926 8.951 1.957 12.617 -0.0543 0.4737 0.3549 19451TIP3 H114927 9.019 1.990 12.559 -0.5724 -0.1199 -0.6341 19451TIP3 H214928 8.997 1.901 12.680 0.2637 -1.0999 -1.1781 19452TIP3 OH214929 1.620 6.697 10.585 -0.2947 0.7384 0.4689 19452TIP3 H114930 1.612 6.779 10.634 1.3360 1.5571 -0.5397 19452TIP3 H214931 1.709 6.667 10.603 -0.7330 -0.6049 0.4833 19453TIP3 OH214932 8.053 0.277 12.813 0.3029 -0.3976 -0.2142 19453TIP3 H114933 8.094 0.331 12.745 -0.1549 0.2575 0.0205 19453TIP3 H214934 8.081 0.317 12.896 -1.7778 0.8498 -0.0445 19454TIP3 OH214935 3.915 1.237 12.316 0.7546 -0.4029 0.3242 19454TIP3 H114936 3.886 1.155 12.277 0.4348 -0.4958 0.7572 19454TIP3 H214937 3.876 1.305 12.261 2.0013 -0.5229 -0.7770 19455TIP3 OH214938 2.609 2.437 11.394 0.7743 -0.2077 -0.1078 19455TIP3 H114939 2.614 2.531 11.411 -0.3961 0.0424 -0.9659 19455TIP3 H214940 2.641 2.427 11.304 -1.2990 -0.2558 -0.9091 19456TIP3 OH214941 6.716 6.998 10.617 0.0749 0.2554 0.0992 19456TIP3 H114942 6.655 7.008 10.544 1.0054 0.2897 -0.6983 19456TIP3 H214943 6.772 7.076 10.612 1.5492 -0.8034 -0.5269 19457TIP3 OH214944 9.811 10.210 1.465 -0.0309 -0.3053 -0.1681 19457TIP3 H114945 9.810 10.134 1.523 1.4145 -1.5510 -1.6659 19457TIP3 H214946 9.747 10.189 1.396 -0.4630 0.3805 0.0054 19458TIP3 OH214947 11.627 3.500 9.619 -0.2542 -0.0539 -0.7819 19458TIP3 H114948 11.719 3.513 9.599 0.1031 -1.1725 0.0316 19458TIP3 H214949 11.625 3.479 9.712 -1.5877 2.3264 -0.1821 19459TIP3 OH214950 4.158 8.948 10.243 -0.8217 -0.3930 -0.5854 19459TIP3 H114951 4.070 8.977 10.267 -0.1700 0.1133 1.3360 19459TIP3 H214952 4.184 8.889 10.314 1.1096 0.9652 -0.0978 19460TIP3 OH214953 4.347 0.171 9.362 0.3070 0.4132 -0.4710 19460TIP3 H114954 4.368 0.150 9.453 -0.7379 0.4453 -0.2098 19460TIP3 H214955 4.379 0.261 9.351 1.1116 0.1544 -0.3784 19461TIP3 OH214956 7.822 10.582 2.483 0.0805 -0.3455 -0.1401 19461TIP3 H114957 7.907 10.617 2.511 -0.1717 -0.0930 0.3036 19461TIP3 H214958 7.845 10.519 2.414 0.6236 -0.2244 -0.0792 19462TIP3 OH214959 5.887 3.007 12.688 -0.3374 0.3226 0.3567 19462TIP3 H114960 5.962 2.995 12.746 0.4676 0.9373 -0.5088 19462TIP3 H214961 5.827 2.935 12.709 0.9128 -0.7252 0.4394 19463TIP3 OH214962 9.397 1.175 0.994 0.4150 0.2921 -0.0931 19463TIP3 H114963 9.410 1.227 1.073 -0.0233 1.5937 -0.8537 19463TIP3 H214964 9.303 1.176 0.979 -0.1472 -3.7453 1.8155 19464TIP3 OH214965 7.373 10.440 11.870 -0.3913 -0.0531 -0.0795 19464TIP3 H114966 7.369 10.423 11.775 -0.9003 -0.7028 0.0510 19464TIP3 H214967 7.360 10.354 11.910 1.5833 -0.0965 0.5793 19465TIP3 OH214968 6.412 7.218 2.174 -0.5401 -0.4092 0.1692 19465TIP3 H114969 6.330 7.206 2.124 -0.5880 1.8474 -0.3869 19465TIP3 H214970 6.383 7.235 2.263 -0.6478 -0.1442 0.0839 19466TIP3 OH214971 8.542 7.537 9.949 0.6990 -0.2241 0.1116 19466TIP3 H114972 8.617 7.490 9.912 1.2850 0.1760 0.7769 19466TIP3 H214973 8.574 7.570 10.033 0.0473 0.6973 0.0015 19467TIP3 OH214974 0.235 1.530 1.557 -0.3784 0.6949 0.2789 19467TIP3 H114975 0.148 1.491 1.552 0.1545 -0.5269 0.1738 19467TIP3 H214976 0.283 1.474 1.618 0.3783 1.2713 0.2339 19468TIP3 OH214977 1.685 9.521 1.899 0.1431 0.1988 -0.0671 19468TIP3 H114978 1.657 9.475 1.979 0.3856 -0.8429 -0.5727 19468TIP3 H214979 1.694 9.612 1.927 1.0566 -0.2831 1.3098 19469TIP3 OH214980 6.032 5.342 8.387 0.1998 0.4684 -0.5636 19469TIP3 H114981 6.112 5.290 8.377 0.5246 1.3129 -2.8597 19469TIP3 H214982 5.961 5.279 8.374 0.4428 -0.2098 1.1076 19470TIP3 OH214983 2.208 8.473 11.961 0.4125 -0.0816 0.3192 19470TIP3 H114984 2.217 8.566 11.939 -0.0326 -0.4624 -1.7033 19470TIP3 H214985 2.114 8.462 11.978 0.1766 -0.4343 -1.0667 19471TIP3 OH214986 9.002 9.880 10.410 -1.1924 0.1890 0.6401 19471TIP3 H114987 8.950 9.799 10.411 0.9142 -1.2830 -0.8391 19471TIP3 H214988 9.035 9.888 10.499 -1.6895 -0.3823 0.8889 19472TIP3 OH214989 9.195 10.095 0.239 0.3183 -0.7622 0.4088 19472TIP3 H114990 9.229 10.033 0.304 1.3672 0.6666 1.2822 19472TIP3 H214991 9.133 10.044 0.187 -0.1591 -2.1004 2.1969 19473TIP3 OH214992 4.930 8.678 3.556 0.2556 0.1038 0.4692 19473TIP3 H114993 5.005 8.620 3.547 0.1925 -0.1983 1.6994 19473TIP3 H214994 4.968 8.766 3.560 0.3010 0.2957 -2.2557 19474TIP3 OH214995 5.232 2.711 10.854 0.0665 0.4635 0.0931 19474TIP3 H114996 5.186 2.795 10.864 0.4651 1.0078 -2.1033 19474TIP3 H214997 5.282 2.721 10.773 0.5182 -1.7406 0.0528 19475TIP3 OH214998 11.242 10.575 2.539 -0.0640 0.0503 0.0596 19475TIP3 H114999 11.302 10.538 2.603 -0.4911 0.1066 0.4964 19475TIP3 H215000 11.251 10.518 2.462 1.2976 0.6618 -0.2564 19476TIP3 OH215001 5.461 10.552 2.343 0.3352 0.2735 -0.5036 19476TIP3 H115002 5.431 10.527 2.430 -0.5055 0.7289 -0.6543 19476TIP3 H215003 5.526 10.621 2.358 -0.8263 1.3526 -0.2758 19477TIP3 OH215004 10.934 3.380 12.868 0.2090 0.1841 0.0714 19477TIP3 H115005 11.024 3.349 12.879 1.2111 2.3748 -1.3160 19477TIP3 H215006 10.896 3.320 12.804 0.1060 -1.7307 1.8345 19478TIP3 OH215007 4.165 8.774 10.699 0.1518 0.0479 -0.1833 19478TIP3 H115008 4.228 8.786 10.770 0.4713 -2.1685 0.0075 19478TIP3 H215009 4.090 8.828 10.723 1.2523 1.3269 0.5062 19479TIP3 OH215010 4.486 5.043 2.931 -0.3754 0.0230 -0.2911 19479TIP3 H115011 4.458 4.961 2.971 -0.9952 -0.9685 -2.5638 19479TIP3 H215012 4.405 5.081 2.897 0.2937 -0.2462 -2.3507 19480TIP3 OH215013 10.384 7.585 3.108 -0.0597 0.5068 -0.8802 19480TIP3 H115014 10.320 7.535 3.057 -1.0877 -0.9248 1.6166 19480TIP3 H215015 10.337 7.664 3.134 0.0105 0.5974 -1.0255 19481TIP3 OH215016 3.106 0.049 1.109 -0.1038 0.3353 0.4991 19481TIP3 H115017 3.104 0.119 1.044 -1.0829 0.5172 0.7135 19481TIP3 H215018 3.176 0.075 1.169 0.7427 0.2140 -0.4041 19482TIP3 OH215019 3.841 8.240 10.983 -0.2972 0.3554 -0.4564 19482TIP3 H115020 3.773 8.173 10.991 -1.6076 1.4209 -2.0156 19482TIP3 H215021 3.796 8.322 11.004 0.9005 0.9261 -0.0560 19483TIP3 OH215022 2.640 10.560 3.567 -0.3259 -0.3003 -0.5889 19483TIP3 H115023 2.714 10.526 3.616 -0.5007 -0.7111 -0.6037 19483TIP3 H215024 2.673 10.640 3.525 0.4243 -1.0438 -1.4592 19484TIP3 OH215025 3.661 7.909 3.947 0.1803 -0.2676 -0.5669 19484TIP3 H115026 3.580 7.947 3.980 0.5224 -0.1590 0.1662 19484TIP3 H215027 3.642 7.816 3.936 0.3486 -0.5093 0.9380 19485TIP3 OH215028 2.990 11.698 12.264 0.5649 0.2191 0.0754 19485TIP3 H115029 3.023 11.636 12.198 -0.6180 0.2928 -0.6001 19485TIP3 H215030 2.910 11.734 12.226 -0.1684 0.2395 1.5701 19486TIP3 OH215031 1.189 0.276 2.151 -0.2751 -0.1551 0.6685 19486TIP3 H115032 1.213 0.223 2.226 0.2378 -1.5520 -0.4274 19486TIP3 H215033 1.104 0.242 2.123 0.9518 -1.9044 -1.2619 19487TIP3 OH215034 0.652 6.069 9.470 0.1904 -0.2399 -0.0066 19487TIP3 H115035 0.729 6.121 9.493 0.6097 -1.3442 1.1889 19487TIP3 H215036 0.627 6.100 9.383 1.0464 1.2163 0.2401 19488TIP3 OH215037 1.815 10.579 11.332 0.2604 -0.1328 -1.1083 19488TIP3 H115038 1.859 10.527 11.399 -1.0827 -0.1781 -0.2347 19488TIP3 H215039 1.875 10.576 11.257 0.7187 -2.0388 -0.7227 19489TIP3 OH215040 3.574 4.880 8.626 0.5042 -0.3083 -0.2369 19489TIP3 H115041 3.637 4.947 8.601 0.8332 -0.9505 -1.1790 19489TIP3 H215042 3.498 4.896 8.570 0.9389 -1.2674 -1.1397 19490TIP3 OH215043 7.467 4.312 8.677 0.0857 0.0658 0.2369 19490TIP3 H115044 7.396 4.262 8.717 0.6640 -0.7757 0.2367 19490TIP3 H215045 7.482 4.269 8.593 -0.4287 1.1910 -0.4432 19491TIP3 OH215046 2.706 9.122 1.137 0.3313 -0.0725 -0.0409 19491TIP3 H115047 2.774 9.190 1.131 0.2011 -0.0817 -2.3317 19491TIP3 H215048 2.648 9.152 1.207 0.6488 1.8346 -0.5532 19492TIP3 OH215049 6.750 0.484 10.481 -0.4371 0.3883 -0.2282 19492TIP3 H115050 6.832 0.457 10.438 0.5578 -0.7995 2.2437 19492TIP3 H215051 6.689 0.414 10.462 -1.0320 1.3787 -2.2638 19493TIP3 OH215052 3.105 0.467 4.310 -0.3174 -0.0311 0.1960 19493TIP3 H115053 3.133 0.451 4.220 -1.4902 0.0376 -0.1932 19493TIP3 H215054 3.025 0.415 4.321 -0.1085 -0.1674 1.2526 19494TIP3 OH215055 7.456 4.358 1.731 0.3230 -0.0863 -0.3134 19494TIP3 H115056 7.508 4.376 1.810 0.3487 2.5977 -0.8626 19494TIP3 H215057 7.403 4.281 1.755 1.1984 -0.0905 1.8713 19495TIP3 OH215058 2.094 1.124 2.377 -0.0956 -0.1913 -0.6352 19495TIP3 H115059 2.044 1.202 2.355 -2.0597 -1.4085 -0.6858 19495TIP3 H215060 2.094 1.121 2.472 1.4295 0.7088 -0.5628 19496TIP3 OH215061 3.547 11.351 1.089 -0.5406 0.1723 0.6388 19496TIP3 H115062 3.563 11.272 1.141 -1.3362 0.1700 0.8877 19496TIP3 H215063 3.453 11.352 1.076 -0.7436 1.8685 1.9143 19497TIP3 OH215064 5.480 3.370 3.493 -0.5008 0.0463 0.2665 19497TIP3 H115065 5.435 3.433 3.437 -1.1615 0.1811 0.9339 19497TIP3 H215066 5.558 3.345 3.443 -0.3115 1.2612 -0.0802 19498TIP3 OH215067 10.908 9.061 8.361 0.9317 0.2231 -0.1412 19498TIP3 H115068 10.876 8.971 8.351 -0.4945 0.6070 0.7616 19498TIP3 H215069 10.883 9.105 8.280 0.3258 0.1716 0.0143 19499TIP3 OH215070 9.871 7.333 12.137 0.2363 -0.3535 0.7396 19499TIP3 H115071 9.824 7.266 12.186 1.1045 -0.8332 0.9325 19499TIP3 H215072 9.881 7.296 12.049 -1.2299 0.4622 0.1910 19500TIP3 OH215073 0.872 8.433 8.853 0.4739 -0.3799 0.3306 19500TIP3 H115074 0.833 8.393 8.776 0.7431 0.5485 -0.2990 19500TIP3 H215075 0.847 8.375 8.925 -0.6702 -0.6840 -0.2931 19501TIP3 OH215076 4.064 6.623 2.887 -0.5863 -0.3915 0.7621 19501TIP3 H115077 4.057 6.534 2.924 -0.0231 -1.8884 -2.4098 19501TIP3 H215078 4.158 6.635 2.872 -0.3856 1.7258 3.1093 19502TIP3 OH215079 3.327 6.517 10.754 0.3930 -0.1012 0.0042 19502TIP3 H115080 3.410 6.553 10.722 1.8248 -2.7880 0.4289 19502TIP3 H215081 3.332 6.424 10.733 -2.1760 -0.4917 0.8302 19503TIP3 OH215082 1.638 4.204 11.845 -0.5993 1.0856 0.2257 19503TIP3 H115083 1.712 4.201 11.906 -0.4446 1.4132 0.0516 19503TIP3 H215084 1.657 4.277 11.786 -1.1075 1.2353 0.2401 19504TIP3 OH215085 0.740 5.733 4.732 -0.1369 0.3193 -0.4685 19504TIP3 H115086 0.751 5.725 4.827 1.0884 0.7210 -0.5634 19504TIP3 H215087 0.795 5.663 4.696 -2.3510 -1.3217 -0.8492 19505TIP3 OH215088 2.323 6.182 12.320 0.1467 0.2704 0.3272 19505TIP3 H115089 2.243 6.147 12.283 0.6413 0.0019 -0.5168 19505TIP3 H215090 2.294 6.254 12.376 -0.7455 -0.4236 0.7794 19506TIP3 OH215091 2.756 5.110 2.285 0.3534 -0.5302 -0.3142 19506TIP3 H115092 2.736 5.149 2.201 0.0759 2.3125 0.9746 19506TIP3 H215093 2.671 5.096 2.327 0.5484 0.2413 0.3732 19507TIP3 OH215094 9.818 10.838 0.484 -0.3242 -0.6476 0.2344 19507TIP3 H115095 9.786 10.919 0.523 -0.4569 -0.3573 -0.4779 19507TIP3 H215096 9.906 10.858 0.454 0.1634 -1.1580 1.2754 19508TIP3 OH215097 5.708 9.395 0.364 -0.0972 0.5102 -0.0746 19508TIP3 H115098 5.701 9.390 0.459 1.1513 1.8232 0.1191 19508TIP3 H215099 5.721 9.304 0.336 0.7215 0.2379 1.1202 19509TIP3 OH215100 6.714 4.919 1.160 -0.5238 0.2055 0.3035 19509TIP3 H115101 6.627 4.888 1.185 -1.5256 1.5949 -1.2944 19509TIP3 H215102 6.747 4.853 1.099 -2.6737 2.0507 -3.1498 19510TIP3 OH215103 0.710 5.746 4.084 0.1936 0.2742 -0.2291 19510TIP3 H115104 0.740 5.749 3.993 1.4695 1.0338 0.1886 19510TIP3 H215105 0.785 5.776 4.135 -0.2167 -0.9443 1.1565 19511TIP3 OH215106 10.282 5.166 9.772 0.2970 0.0788 0.2574 19511TIP3 H115107 10.346 5.131 9.834 -1.3839 -2.0375 0.9265 19511TIP3 H215108 10.301 5.119 9.690 -0.1469 -0.2983 0.3652 19512TIP3 OH215109 3.408 10.438 12.036 0.0834 -0.7742 -0.2981 19512TIP3 H115110 3.436 10.364 11.983 -0.1172 -0.3510 -1.0051 19512TIP3 H215111 3.488 10.486 12.056 0.2450 -1.3186 0.3785 19513TIP3 OH215112 5.551 1.891 3.843 -0.6215 -0.0508 0.2071 19513TIP3 H115113 5.575 1.869 3.753 -0.6353 -0.9047 0.4085 19513TIP3 H215114 5.541 1.987 3.842 1.7335 0.2463 -0.1451 19514TIP3 OH215115 9.726 1.077 10.286 -0.2135 -0.8632 0.6625 19514TIP3 H115116 9.648 1.022 10.291 -0.9458 -0.3966 -3.0910 19514TIP3 H215117 9.786 1.031 10.228 0.5252 0.7514 0.0629 19515TIP3 OH215118 1.097 9.650 11.844 -0.2085 0.2773 0.5539 19515TIP3 H115119 1.121 9.699 11.923 0.5746 -0.2687 0.6659 19515TIP3 H215120 1.170 9.666 11.783 0.7199 -1.7642 1.0536 19516TIP3 OH215121 6.944 5.877 8.837 0.1080 -0.2191 0.6886 19516TIP3 H115122 6.935 5.834 8.922 1.0832 0.9647 1.4186 19516TIP3 H215123 7.034 5.910 8.836 -0.0524 0.2449 -0.5880 19517TIP3 OH215124 4.249 11.683 9.362 0.0983 -0.1474 0.1837 19517TIP3 H115125 4.209 11.726 9.438 0.0435 -1.7573 1.1172 19517TIP3 H215126 4.225 11.591 9.371 -0.3799 -0.3232 -2.1137 19518TIP3 OH215127 9.166 1.221 3.981 0.3015 0.0394 -0.2210 19518TIP3 H115128 9.180 1.296 3.925 1.8842 -1.8491 -2.5443 19518TIP3 H215129 9.088 1.243 4.032 1.1753 3.5279 -0.1586 19519TIP3 OH215130 7.766 5.919 4.174 0.3904 0.0077 -0.2421 19519TIP3 H115131 7.714 5.930 4.094 0.8692 -0.3658 -0.6052 19519TIP3 H215132 7.856 5.937 4.147 0.8229 -1.9297 -0.2208 19520TIP3 OH215133 5.271 11.884 3.908 -0.2979 0.2468 0.2036 19520TIP3 H115134 5.251 11.910 3.998 1.3102 0.1805 0.6127 19520TIP3 H215135 5.215 11.808 3.892 0.2574 -0.5053 1.6152 19521TIP3 OH215136 4.118 6.826 1.802 -0.2434 -0.2231 1.2346 19521TIP3 H115137 4.043 6.840 1.860 -0.3381 -1.5326 1.4587 19521TIP3 H215138 4.159 6.747 1.836 1.0628 0.2967 0.9141 19522TIP3 OH215139 0.660 5.712 3.444 -0.0771 -0.4665 0.4397 19522TIP3 H115140 0.628 5.685 3.358 1.7407 -1.4385 0.0196 19522TIP3 H215141 0.582 5.741 3.491 -1.2127 -0.6167 -1.2744 19523TIP3 OH215142 9.256 0.661 0.092 -0.0301 0.6207 0.2020 19523TIP3 H115143 9.189 0.637 0.156 1.1710 -1.3709 0.8169 19523TIP3 H215144 9.211 0.656 0.007 -0.6310 -1.0099 0.5714 19524TIP3 OH215145 3.682 9.019 4.385 -0.0957 -0.5426 -0.1348 19524TIP3 H115146 3.649 9.060 4.305 1.7737 4.5199 1.3217 19524TIP3 H215147 3.758 8.968 4.357 0.7385 1.4172 -1.6200 19525TIP3 OH215148 0.790 5.640 12.406 -0.0136 0.0856 -0.2962 19525TIP3 H115149 0.850 5.572 12.374 1.0867 0.1512 1.5000 19525TIP3 H215150 0.724 5.592 12.456 -1.4687 0.0284 -2.1427 19526TIP3 OH215151 2.491 7.725 12.213 0.0262 0.0661 -0.1627 19526TIP3 H115152 2.556 7.705 12.145 -0.8586 -1.8132 -0.5255 19526TIP3 H215153 2.413 7.677 12.186 -0.9436 0.7887 1.2305 19527TIP3 OH215154 5.471 7.189 1.305 -0.3861 -0.2560 0.7846 19527TIP3 H115155 5.559 7.152 1.302 -0.1743 0.2533 -1.2008 19527TIP3 H215156 5.417 7.125 1.259 -1.0992 -0.6294 2.1101 19528TIP3 OH215157 6.035 3.471 9.565 -0.3958 0.0228 -0.3358 19528TIP3 H115158 6.105 3.473 9.499 -0.5703 0.5747 -0.5124 19528TIP3 H215159 5.964 3.423 9.523 -0.2237 -0.3026 -0.2567 19529TIP3 OH215160 5.891 10.229 1.560 -0.0471 -0.2083 0.8049 19529TIP3 H115161 5.802 10.264 1.563 -0.4111 -1.1444 1.0396 19529TIP3 H215162 5.882 10.143 1.521 0.8846 0.0530 -0.0196 19530TIP3 OH215163 9.403 5.767 12.675 -0.6199 -0.6150 -0.6774 19530TIP3 H115164 9.336 5.701 12.694 -0.6393 -0.7835 -1.2846 19530TIP3 H215165 9.431 5.799 12.760 0.0141 -2.0433 -0.3129 19531TIP3 OH215166 7.795 4.192 3.721 -0.1638 0.1349 -0.9281 19531TIP3 H115167 7.850 4.114 3.729 -0.9426 -0.4566 -1.1594 19531TIP3 H215168 7.815 4.226 3.634 -0.4074 -0.2763 -1.1494 19532TIP3 OH215169 8.787 4.815 3.816 -0.0385 -0.5888 -0.0256 19532TIP3 H115170 8.759 4.833 3.726 1.5305 1.0508 -0.2538 19532TIP3 H215171 8.780 4.900 3.860 0.7534 -1.0148 0.9492 19533TIP3 OH215172 10.038 8.320 4.240 -0.1532 -0.0720 -0.0973 19533TIP3 H115173 10.045 8.408 4.205 -0.2420 -0.8343 -2.1274 19533TIP3 H215174 10.120 8.307 4.288 0.0579 0.9383 -0.1609 19534TIP3 OH215175 5.774 10.341 9.696 0.0559 -1.0089 -0.1749 19534TIP3 H115176 5.818 10.260 9.723 1.5696 -0.6716 -1.4756 19534TIP3 H215177 5.845 10.404 9.684 -1.1420 0.6720 1.1988 19535TIP3 OH215178 7.483 4.312 10.304 0.1517 -0.0058 -0.1481 19535TIP3 H115179 7.440 4.229 10.284 0.8756 -0.1735 -1.0395 19535TIP3 H215180 7.517 4.301 10.393 0.8426 -0.9187 -0.5140 19536TIP3 OH215181 8.097 7.435 10.592 -0.6470 0.5588 -0.1266 19536TIP3 H115182 8.189 7.434 10.568 -0.6843 1.9916 -0.4146 19536TIP3 H215183 8.086 7.360 10.651 0.6462 0.2695 -0.2377 19537TIP3 OH215184 1.317 4.853 11.627 -0.7903 0.0805 0.1402 19537TIP3 H115185 1.368 4.810 11.559 -0.0522 1.2709 -0.0932 19537TIP3 H215186 1.226 4.849 11.596 -0.7182 -1.0824 0.0335 19538TIP3 OH215187 10.900 7.055 10.923 -0.4226 -0.8317 0.4205 19538TIP3 H115188 10.932 6.968 10.948 -0.5489 -0.8765 0.4233 19538TIP3 H215189 10.897 7.052 10.828 -0.1950 -0.7491 0.4095 19539TIP3 OH215190 10.640 5.480 11.996 0.0454 -0.1383 0.0143 19539TIP3 H115191 10.694 5.559 12.002 -1.1631 0.7635 -0.4842 19539TIP3 H215192 10.600 5.485 11.909 1.6226 -2.4510 -0.9394 19540TIP3 OH215193 7.395 2.818 3.270 -0.4825 0.0923 -0.2356 19540TIP3 H115194 7.466 2.837 3.209 -0.0991 0.5396 0.3342 19540TIP3 H215195 7.356 2.737 3.237 0.9694 -0.7604 0.0227 19541TIP3 OH215196 1.804 6.373 0.611 0.2264 0.2620 -0.0826 19541TIP3 H115197 1.727 6.321 0.588 0.8432 -0.2778 -0.9688 19541TIP3 H215198 1.878 6.314 0.596 0.8167 0.7187 0.9239 19542TIP3 OH215199 3.955 5.231 9.761 0.6164 -0.6332 -0.8839 19542TIP3 H115200 3.925 5.237 9.671 -1.4113 -0.2120 -0.2406 19542TIP3 H215201 4.025 5.296 9.768 -1.0703 1.3513 -1.4954 19543TIP3 OH215202 4.021 9.907 4.503 -0.6346 0.3914 0.5292 19543TIP3 H115203 4.078 9.974 4.466 -0.0340 -0.6999 -0.5759 19543TIP3 H215204 4.065 9.879 4.583 2.2631 -2.6860 -1.8226 19544TIP3 OH215205 3.843 4.059 2.615 -0.2386 0.5376 0.1046 19544TIP3 H115206 3.937 4.068 2.629 0.0038 0.5511 -1.3918 19544TIP3 H215207 3.804 4.126 2.671 0.5058 -0.5777 2.0516 19545TIP3 OH215208 3.669 7.128 12.392 0.0412 -0.6096 -0.1377 19545TIP3 H115209 3.663 7.039 12.357 0.8704 0.0768 -2.1205 19545TIP3 H215210 3.716 7.118 12.475 1.9864 -1.8155 -1.3052 19546TIP3 OH215211 5.798 8.581 9.060 -0.4041 -0.8124 -0.3144 19546TIP3 H115212 5.735 8.619 8.999 0.6645 1.2099 -0.2650 19546TIP3 H215213 5.797 8.640 9.136 -0.8476 -2.6166 1.1444 19547TIP3 OH215214 4.140 0.994 1.521 -0.9853 -0.1849 -0.0783 19547TIP3 H115215 4.229 0.972 1.552 -0.4345 -0.1027 -1.5216 19547TIP3 H215216 4.082 0.945 1.579 0.0697 -1.5872 -0.1531 19548TIP3 OH215217 1.260 8.394 2.334 0.5361 0.3019 0.2066 19548TIP3 H115218 1.204 8.335 2.284 1.4351 0.1084 -0.5965 19548TIP3 H215219 1.205 8.425 2.406 -0.5191 -0.0610 -0.4333 19549TIP3 OH215220 1.170 2.703 10.801 -0.1758 -0.2236 0.2205 19549TIP3 H115221 1.223 2.675 10.727 -0.1900 -0.3009 0.2392 19549TIP3 H215222 1.226 2.690 10.877 0.9196 2.5060 0.0061 19550TIP3 OH215223 5.529 1.195 2.680 -0.9423 0.0853 0.0975 19550TIP3 H115224 5.523 1.106 2.646 -0.7324 -0.4481 1.4331 19550TIP3 H215225 5.446 1.236 2.654 -0.6947 -0.2123 -1.2538 19551TIP3 OH215226 6.741 7.793 8.626 -0.3793 -0.4189 0.3718 19551TIP3 H115227 6.710 7.763 8.541 0.0105 1.6163 -0.5635 19551TIP3 H215228 6.829 7.755 8.635 -0.6248 -1.0526 0.1216 19552TIP3 OH215229 8.231 1.696 8.820 0.0795 0.2065 -0.0355 19552TIP3 H115230 8.270 1.784 8.823 0.0258 0.2238 0.1424 19552TIP3 H215231 8.301 1.638 8.847 0.2172 0.1590 -0.4778 19553TIP3 OH215232 11.608 6.574 0.617 0.2005 -0.2462 0.0040 19553TIP3 H115233 11.577 6.587 0.707 0.3604 -0.2675 0.0618 19553TIP3 H215234 11.557 6.636 0.565 1.4236 1.1098 0.3605 19554TIP3 OH215235 11.123 1.291 8.172 0.3286 0.2647 -0.7123 19554TIP3 H115236 11.032 1.292 8.142 -0.6681 -1.4194 1.8161 19554TIP3 H215237 11.152 1.201 8.157 1.1113 0.4466 -0.3241 19555TIP3 OH215238 6.790 1.394 10.150 -0.0659 0.5583 -0.2884 19555TIP3 H115239 6.881 1.371 10.169 0.6210 0.2807 -3.3713 19555TIP3 H215240 6.741 1.313 10.167 0.5926 0.1016 -0.5221 19556TIP3 OH215241 6.188 0.581 0.137 0.5334 0.4309 0.4955 19556TIP3 H115242 6.146 0.666 0.146 -1.1573 -0.4543 1.4716 19556TIP3 H215243 6.181 0.561 0.043 -1.5922 0.1854 0.6550 19557TIP3 OH215244 5.637 5.094 1.889 0.4623 0.0713 0.1406 19557TIP3 H115245 5.546 5.095 1.861 0.5923 -2.2033 -0.5786 19557TIP3 H215246 5.634 5.073 1.982 0.2453 -0.8185 -0.0578 19558TIP3 OH215247 8.968 1.581 9.477 -0.0625 0.4958 -0.1791 19558TIP3 H115248 8.900 1.530 9.521 -0.6252 1.0510 -0.3875 19558TIP3 H215249 8.921 1.628 9.408 0.3264 1.7953 0.4124 19559TIP3 OH215250 7.936 9.380 1.571 0.3961 0.5688 0.1433 19559TIP3 H115251 7.894 9.388 1.486 1.8083 -1.1217 -0.7755 19559TIP3 H215252 7.988 9.300 1.565 1.7752 1.2359 2.0578 19560TIP3 OH215253 11.839 5.829 0.795 0.3572 -0.3462 -0.1914 19560TIP3 H115254 11.746 5.828 0.820 0.8551 0.4433 1.9561 19560TIP3 H215255 11.847 5.902 0.734 -0.1594 0.8190 1.0707 19561TIP3 OH215256 1.732 4.624 3.437 -0.0478 -0.0675 0.6530 19561TIP3 H115257 1.786 4.598 3.362 -0.4231 -1.7225 0.9005 19561TIP3 H215258 1.673 4.691 3.403 0.1744 -0.3863 -0.3880 19562TIP3 OH215259 8.872 5.168 11.384 0.0465 0.2598 0.0811 19562TIP3 H115260 8.927 5.091 11.396 0.2982 0.3034 -0.7024 19562TIP3 H215261 8.786 5.142 11.416 0.1748 -0.2883 -0.0220 19563TIP3 OH215262 11.778 7.099 0.823 -0.0263 0.1530 -0.0160 19563TIP3 H115263 11.766 7.035 0.893 -1.2962 1.1537 0.7391 19563TIP3 H215264 11.711 7.166 0.841 1.6683 2.0281 -0.3702 19564TIP3 OH215265 7.458 4.917 12.954 0.8546 0.3867 0.0854 19564TIP3 H115266 7.432 4.909 12.862 -0.8919 -0.3588 0.6030 19564TIP3 H215267 7.450 5.011 12.972 -0.7163 0.3064 -0.0359 19565TIP3 OH215268 8.342 0.053 4.003 -0.4194 -1.0233 0.4398 19565TIP3 H115269 8.324 0.023 3.913 0.7046 2.9307 -1.3433 19565TIP3 H215270 8.272 0.116 4.021 -0.5239 -1.6226 2.3670 19566TIP3 OH215271 6.532 3.024 0.372 0.3920 -0.1585 -0.2965 19566TIP3 H115272 6.501 3.057 0.288 -0.1197 -1.9660 -0.8679 19566TIP3 H215273 6.513 3.093 0.435 0.0089 0.8757 -1.5247 19567TIP3 OH215274 4.549 0.539 10.687 -0.5363 0.1318 -0.2151 19567TIP3 H115275 4.462 0.539 10.646 -0.1609 -0.3610 -1.0487 19567TIP3 H215276 4.602 0.593 10.629 0.6153 -2.5397 -1.8115 19568TIP3 OH215277 10.723 8.749 11.356 0.6392 -0.4240 -0.3546 19568TIP3 H115278 10.762 8.679 11.408 0.9178 0.1106 0.1657 19568TIP3 H215279 10.648 8.708 11.313 1.2638 -1.2438 -0.6863 19569TIP3 OH215280 7.644 1.461 9.891 0.3350 0.3216 0.0548 19569TIP3 H115281 7.665 1.367 9.897 1.0967 0.4577 -0.3632 19569TIP3 H215282 7.659 1.483 9.800 2.2770 1.3128 0.5611 19570TIP3 OH215283 7.959 5.550 0.925 0.4761 -0.8291 -0.0528 19570TIP3 H115284 7.925 5.536 1.014 -0.8309 -2.4410 -0.7591 19570TIP3 H215285 7.889 5.598 0.880 1.2019 0.1276 -0.2033 19571TIP3 OH215286 9.997 7.445 10.986 -0.1059 0.0188 -0.2052 19571TIP3 H115287 9.929 7.438 11.053 -0.1285 -1.5103 -0.3457 19571TIP3 H215288 10.069 7.393 11.020 0.0355 -0.4398 -1.1801 19572TIP3 OH215289 2.515 5.507 3.751 -0.2939 0.2468 -0.1063 19572TIP3 H115290 2.519 5.519 3.846 -1.0776 -0.4966 0.0330 19572TIP3 H215291 2.479 5.419 3.739 1.5292 -0.4190 -1.0992 19573TIP3 OH215292 6.871 1.840 9.548 0.2148 0.3721 0.1724 19573TIP3 H115293 6.930 1.878 9.483 0.0117 2.8236 1.3188 19573TIP3 H215294 6.786 1.880 9.529 -0.3762 -0.6810 0.5302 19574TIP3 OH215295 3.800 1.903 1.279 0.4256 -0.0826 0.0077 19574TIP3 H115296 3.814 1.973 1.216 -0.6758 -0.1261 -0.2995 19574TIP3 H215297 3.794 1.823 1.226 -0.9184 -0.0695 0.0915 19575TIP3 OH215298 0.916 11.232 11.558 -0.0517 -0.7751 -0.0836 19575TIP3 H115299 0.900 11.272 11.473 -0.3879 -0.0756 0.3076 19575TIP3 H215300 0.943 11.142 11.537 -2.0902 -1.2641 -0.8569 19576TIP3 OH215301 2.751 0.438 4.018 0.0056 -0.0486 -0.7474 19576TIP3 H115302 2.693 0.383 4.071 1.6582 -0.1872 1.0189 19576TIP3 H215303 2.838 0.400 4.030 0.6915 0.9458 -2.2340 19577TIP3 OH215304 0.969 4.102 3.416 -0.0443 0.4821 0.0716 19577TIP3 H115305 0.937 4.120 3.327 -1.2098 1.4917 0.6582 19577TIP3 H215306 0.960 4.185 3.462 0.4108 -0.0591 1.1775 19578TIP3 OH215307 5.105 2.303 8.794 0.0131 -0.1250 -0.4565 19578TIP3 H115308 5.190 2.296 8.751 -0.1121 0.7445 -0.8670 19578TIP3 H215309 5.121 2.275 8.884 0.9446 0.9310 -0.2817 19579TIP3 OH215310 6.736 9.541 10.322 -0.1226 -0.1615 0.0937 19579TIP3 H115311 6.728 9.599 10.398 0.5758 -0.3042 0.2882 19579TIP3 H215312 6.711 9.455 10.355 -1.2026 0.0219 -0.2066 19580TIP3 OH215313 7.658 2.754 10.323 -0.6264 -0.3025 0.1710 19580TIP3 H115314 7.673 2.710 10.406 -0.3256 3.1140 2.1051 19580TIP3 H215315 7.565 2.776 10.323 -0.3476 0.9503 0.3110 19581TIP3 OH215316 2.594 10.712 10.861 -0.2832 0.1462 -0.2731 19581TIP3 H115317 2.514 10.665 10.837 0.2467 -0.4079 -0.9871 19581TIP3 H215318 2.634 10.736 10.777 -0.5503 1.9178 0.0588 19582TIP3 OH215319 8.737 0.703 11.368 -0.0292 -0.1844 -0.2711 19582TIP3 H115320 8.828 0.724 11.347 -0.2241 -1.6334 -2.9320 19582TIP3 H215321 8.723 0.744 11.454 3.7586 -1.7188 1.3038 19583TIP3 OH215322 4.611 0.961 1.980 0.5514 0.6028 0.6349 19583TIP3 H115323 4.554 0.911 2.039 1.9302 -0.2032 1.3274 19583TIP3 H215324 4.586 1.052 1.995 -1.2515 0.2390 0.1582 19584TIP3 OH215325 6.762 9.345 2.028 -0.5875 0.0744 0.5490 19584TIP3 H115326 6.799 9.289 1.960 -1.1529 0.8263 -0.3979 19584TIP3 H215327 6.782 9.299 2.110 -1.8234 -2.0046 -0.2298 19585TIP3 OH215328 10.150 5.150 3.925 -0.5036 0.0087 0.0434 19585TIP3 H115329 10.060 5.181 3.920 0.6827 4.0174 -0.2629 19585TIP3 H215330 10.179 5.147 3.834 -0.4852 -2.0939 0.0720 19586TIP3 OH215331 9.144 3.927 9.755 -0.1930 -0.1005 -0.3360 19586TIP3 H115332 9.170 3.991 9.821 3.2428 -0.2930 -1.2954 19586TIP3 H215333 9.092 3.863 9.802 -0.4571 1.3571 1.4678 19587TIP3 OH215334 3.668 8.042 11.057 0.3311 0.2074 0.3034 19587TIP3 H115335 3.686 7.948 11.049 -0.4663 -0.0145 1.0463 19587TIP3 H215336 3.578 8.047 11.089 -1.5930 1.2717 -4.3770 19588TIP3 OH215337 8.022 9.682 9.141 -0.2227 -0.1120 -0.0720 19588TIP3 H115338 8.095 9.642 9.095 -0.9476 -0.0371 -1.3305 19588TIP3 H215339 8.048 9.680 9.233 0.2680 -2.3624 -0.2059 19589TIP3 OH215340 7.427 2.963 8.616 0.4899 -0.1179 -0.4698 19589TIP3 H115341 7.395 2.952 8.527 -0.8127 0.0917 -0.0570 19589TIP3 H215342 7.509 3.012 8.606 0.3986 -0.1592 -1.5503 19590TIP3 OH215343 9.025 11.686 11.620 -0.4351 0.7392 -0.2085 19590TIP3 H115344 9.090 11.734 11.671 -1.8041 1.0094 1.4070 19590TIP3 H215345 9.046 11.594 11.636 0.3068 0.8141 -0.7394 19591TIP3 OH215346 1.459 6.471 1.913 -0.2807 0.0410 -0.0183 19591TIP3 H115347 1.464 6.432 2.000 -1.7119 -0.4377 -0.1213 19591TIP3 H215348 1.366 6.466 1.890 0.0105 0.5418 -1.4023 19592TIP3 OH215349 7.041 5.681 2.217 0.3131 0.2201 -0.5467 19592TIP3 H115350 6.953 5.644 2.224 0.3082 0.0523 -1.3813 19592TIP3 H215351 7.030 5.774 2.236 -0.0845 0.2420 -0.8832 19593TIP3 OH215352 9.166 10.336 12.407 -0.3677 -0.3723 -0.9889 19593TIP3 H115353 9.118 10.419 12.400 -1.7325 -1.0755 -0.4034 19593TIP3 H215354 9.126 10.279 12.342 -0.0921 -0.8768 -0.7231 19594TIP3 OH215355 7.200 1.874 11.022 0.0260 0.6595 0.4833 19594TIP3 H115356 7.175 1.829 10.941 -0.7349 -0.3659 1.2556 19594TIP3 H215357 7.218 1.964 10.995 0.7217 0.1195 -0.9732 19595TIP3 OH215358 5.753 9.153 8.582 -0.3513 -0.2216 -0.2398 19595TIP3 H115359 5.717 9.241 8.593 1.9490 0.8958 -0.9689 19595TIP3 H215360 5.842 9.158 8.618 0.1692 -1.9699 -1.1379 19596TIP3 OH215361 9.902 8.903 10.366 0.1018 -0.1644 -0.5201 19596TIP3 H115362 9.894 8.842 10.293 -0.5206 0.0627 -0.6472 19596TIP3 H215363 9.815 8.904 10.407 0.4887 -0.4393 0.3482 19597TIP3 OH215364 0.409 5.690 4.914 -0.5666 -0.1800 -0.7637 19597TIP3 H115365 0.369 5.708 4.828 1.2220 2.2582 -1.1994 19597TIP3 H215366 0.386 5.767 4.967 -0.0942 -0.7893 0.3385 19598TIP3 OH215367 1.624 1.109 10.664 0.6410 0.0198 -0.3722 19598TIP3 H115368 1.591 1.178 10.606 -0.5036 -1.4330 -1.5081 19598TIP3 H215369 1.718 1.110 10.651 0.7551 1.8825 0.2519 19599TIP3 OH215370 1.237 8.875 0.526 0.4317 0.2253 -0.2406 19599TIP3 H115371 1.232 8.865 0.621 0.7222 0.4254 -0.2045 19599TIP3 H215372 1.168 8.938 0.505 -2.6808 -2.9788 -0.6695 19600TIP3 OH215373 0.819 10.146 3.415 -0.0256 0.5917 0.9638 19600TIP3 H115374 0.780 10.087 3.480 0.1733 -1.5435 -0.7508 19600TIP3 H215375 0.749 10.161 3.351 0.7563 -0.1513 -0.1013 19601TIP3 OH215376 9.661 5.122 1.730 0.1034 -0.4334 0.5654 19601TIP3 H115377 9.614 5.206 1.728 0.7611 -0.0705 -0.7561 19601TIP3 H215378 9.656 5.094 1.822 0.3651 1.3439 1.1620 19602TIP3 OH215379 10.680 2.279 8.035 0.5333 -0.1803 -0.2542 19602TIP3 H115380 10.761 2.231 8.020 1.2513 1.3019 -1.4455 19602TIP3 H215381 10.625 2.259 7.959 0.9974 1.1357 -0.9648 19603TIP3 OH215382 5.164 9.524 8.598 0.4735 -0.2320 -0.7935 19603TIP3 H115383 5.232 9.479 8.548 -0.5484 -1.4910 -1.1222 19603TIP3 H215384 5.170 9.615 8.572 2.2403 -0.2470 -0.5630 19604TIP3 OH215385 3.590 2.084 2.539 -0.3968 0.1917 0.6857 19604TIP3 H115386 3.554 2.138 2.608 1.5376 1.9290 0.4205 19604TIP3 H215387 3.537 2.004 2.540 -2.2947 1.4087 2.1617 19605TIP3 OH215388 6.414 1.129 11.086 0.3735 0.1526 -0.2105 19605TIP3 H115389 6.430 1.219 11.114 -0.2531 0.8399 -1.9421 19605TIP3 H215390 6.350 1.095 11.148 -0.7291 1.5011 -0.5677 19606TIP3 OH215391 5.812 8.480 11.987 -0.4371 0.0820 0.1672 19606TIP3 H115392 5.814 8.468 11.892 -2.0430 -0.1762 0.1418 19606TIP3 H215393 5.757 8.409 12.020 -0.1655 0.3539 1.2593 19607TIP3 OH215394 6.648 3.714 4.825 -0.3778 -0.1457 0.2290 19607TIP3 H115395 6.622 3.799 4.860 -0.7302 0.1266 -0.6789 19607TIP3 H215396 6.720 3.686 4.882 0.0953 0.9905 0.2159 19608TIP3 OH215397 9.452 5.623 0.501 0.3800 0.4375 0.3563 19608TIP3 H115398 9.473 5.550 0.560 1.6121 -0.3103 -0.9306 19608TIP3 H215399 9.377 5.666 0.541 0.4691 -0.7313 1.8601 19609TIP3 OH215400 11.124 11.002 9.806 0.0425 0.3487 -0.0956 19609TIP3 H115401 11.192 11.068 9.796 -1.0739 1.2424 -2.3781 19609TIP3 H215402 11.167 10.931 9.855 2.1437 1.4915 -0.1720 19610TIP3 OH215403 11.726 0.847 10.313 -0.0819 0.5852 -0.9058 19610TIP3 H115404 11.644 0.798 10.312 0.7935 -0.9499 -1.5758 19610TIP3 H215405 11.772 0.818 10.234 2.0286 -0.2541 0.5467 19611TIP3 OH215406 8.202 4.384 0.024 -0.3509 -0.0317 -0.3269 19611TIP3 H115407 8.128 4.442 0.008 -1.5144 -1.5603 -0.7904 19611TIP3 H215408 8.217 4.388 0.118 -0.7910 0.5802 -0.2795 19612TIP3 OH215409 1.438 3.989 8.155 0.3868 0.1746 -0.0720 19612TIP3 H115410 1.510 4.023 8.103 1.0116 -0.1447 0.5659 19612TIP3 H215411 1.448 3.894 8.151 -0.2089 0.1127 -0.2616 19613TIP3 OH215412 5.284 0.121 8.840 0.0400 -0.0911 0.1818 19613TIP3 H115413 5.198 0.134 8.879 -0.0386 -1.2817 0.4410 19613TIP3 H215414 5.282 0.031 8.808 -0.1041 0.9344 -3.0670 19614TIP3 OH215415 11.682 10.022 9.008 -0.0729 0.0732 0.1874 19614TIP3 H115416 11.672 9.944 9.062 1.0411 -0.7974 -0.7950 19614TIP3 H215417 11.738 10.080 9.060 -3.5669 1.7884 2.4167 19615TIP3 OH215418 5.090 1.653 11.270 0.5650 -0.1455 0.2582 19615TIP3 H115419 5.009 1.607 11.291 0.6473 -0.8586 -0.9237 19615TIP3 H215420 5.063 1.743 11.252 -0.0747 -0.5578 -0.8852 19616TIP3 OH215421 10.522 7.375 0.118 -0.4004 -0.4223 0.1846 19616TIP3 H115422 10.451 7.430 0.151 -0.4064 0.1499 -0.7497 19616TIP3 H215423 10.498 7.287 0.147 -0.0565 0.1079 2.2775 19617TIP3 OH215424 9.721 5.453 8.701 -0.3613 -0.3543 0.0699 19617TIP3 H115425 9.680 5.395 8.637 0.3796 -0.5413 -0.2489 19617TIP3 H215426 9.755 5.395 8.769 -0.5215 -0.2112 0.2751 19618TIP3 OH215427 3.477 3.671 3.016 -0.0028 0.8762 -0.1267 19618TIP3 H115428 3.473 3.593 3.071 0.1696 -0.2203 -1.6019 19618TIP3 H215429 3.386 3.698 3.006 -0.1927 0.0512 -0.6978 19619TIP3 OH215430 11.177 2.876 12.262 -0.4293 0.2344 0.1680 19619TIP3 H115431 11.137 2.818 12.198 -1.1224 2.8615 -1.9431 19619TIP3 H215432 11.103 2.919 12.305 0.0690 -0.4775 1.8526 19620TIP3 OH215433 7.395 0.901 2.788 0.1305 0.0537 0.1060 19620TIP3 H115434 7.445 0.929 2.711 1.1762 -0.9721 0.3743 19620TIP3 H215435 7.309 0.875 2.753 1.0992 -1.8990 -1.0084 19621TIP3 OH215436 1.610 6.782 2.780 0.3297 -0.1877 -0.5883 19621TIP3 H115437 1.672 6.840 2.824 -1.2051 -0.3973 2.0556 19621TIP3 H215438 1.530 6.834 2.771 -0.5618 -1.2977 0.3791 19622TIP3 OH215439 7.025 5.863 3.784 -0.2649 -0.0163 0.3237 19622TIP3 H115440 7.047 5.877 3.876 5.3127 -1.6674 -0.3960 19622TIP3 H215441 7.012 5.768 3.777 -1.0003 0.1399 -0.5501 19623TIP3 OH215442 0.018 2.362 0.192 0.3749 -0.6422 -0.9376 19623TIP3 H115443 -0.074 2.335 0.192 -0.0082 0.4555 0.5908 19623TIP3 H215444 0.057 2.318 0.117 -2.0306 1.0030 -3.3557 19624TIP3 OH215445 1.116 5.322 12.769 -0.1898 -0.1680 -0.5141 19624TIP3 H115446 1.107 5.416 12.784 -0.0971 -0.0129 -1.3386 19624TIP3 H215447 1.042 5.301 12.711 0.0489 -0.5103 -0.6940 19625TIP3 OH215448 9.094 8.523 11.636 0.4564 -0.3068 0.0548 19625TIP3 H115449 9.034 8.585 11.679 -2.5199 -1.7230 -1.7130 19625TIP3 H215450 9.043 8.487 11.563 3.3474 -2.0833 -1.2649 19626TIP3 OH215451 1.881 3.690 4.187 0.1263 0.2419 0.2156 19626TIP3 H115452 1.791 3.672 4.158 0.5287 0.2375 -1.0864 19626TIP3 H215453 1.892 3.635 4.264 0.0809 -2.3778 -1.5244 19627TIP3 OH215454 6.030 10.786 11.258 0.4504 -0.1257 -0.1993 19627TIP3 H115455 5.945 10.790 11.214 1.3860 -4.2553 -3.0437 19627TIP3 H215456 6.020 10.715 11.321 1.7027 -0.5791 -0.4867 19628TIP3 OH215457 5.806 9.396 11.679 0.2540 -0.0321 -0.3976 19628TIP3 H115458 5.849 9.370 11.597 1.4697 -0.0527 0.2311 19628TIP3 H215459 5.714 9.371 11.666 0.8368 -2.2147 -0.8755 19629TIP3 OH215460 10.320 11.566 0.310 0.0943 0.2637 0.3587 19629TIP3 H115461 10.388 11.603 0.367 -0.3287 0.3696 0.7993 19629TIP3 H215462 10.254 11.533 0.371 0.8169 -1.9438 0.0099 19630TIP3 OH215463 8.081 5.358 11.293 -0.0407 0.2170 -0.3781 19630TIP3 H115464 8.108 5.450 11.297 1.0436 0.1713 -3.4987 19630TIP3 H215465 7.986 5.360 11.299 0.0899 1.2396 2.2609 19631TIP3 OH215466 10.170 2.589 3.252 -0.3675 -0.0520 -0.4516 19631TIP3 H115467 10.265 2.578 3.249 0.1522 3.0737 0.9042 19631TIP3 H215468 10.140 2.521 3.312 0.2657 -3.9818 -4.0990 19632TIP3 OH215469 10.439 8.102 3.095 0.8119 -0.3527 0.2928 19632TIP3 H115470 10.488 8.102 3.013 0.9525 -0.8937 0.3685 19632TIP3 H215471 10.348 8.085 3.069 0.9224 -0.9578 0.2749 19633TIP3 OH215472 9.649 4.826 1.431 -0.5167 -0.0547 0.2810 19633TIP3 H115473 9.561 4.862 1.422 -0.2054 0.8254 0.6962 19633TIP3 H215474 9.694 4.887 1.488 -0.0263 -1.2016 1.1639 19634TIP3 OH215475 1.461 8.369 12.012 -0.8817 -0.0272 -0.3538 19634TIP3 H115476 1.530 8.315 12.049 0.4802 2.5218 1.0798 19634TIP3 H215477 1.415 8.404 12.087 -2.1955 0.2599 -1.2563 19635TIP3 OH215478 7.148 9.477 11.798 0.1446 0.5308 0.2464 19635TIP3 H115479 7.237 9.443 11.792 1.6378 3.0388 4.2610 19635TIP3 H215480 7.155 9.568 11.769 -1.3310 0.5829 -0.0687 19636TIP3 OH215481 11.801 0.435 11.789 0.2159 0.0594 0.7053 19636TIP3 H115482 11.816 0.341 11.794 -0.3525 -0.1561 -1.1265 19636TIP3 H215483 11.832 0.460 11.702 -2.4733 0.9875 -0.0627 19637TIP3 OH215484 10.895 11.351 10.149 0.1323 -0.0773 0.2966 19637TIP3 H115485 10.925 11.442 10.150 -0.1672 0.0329 -0.6919 19637TIP3 H215486 10.910 11.322 10.059 -1.7341 -0.3493 0.0471 19638TIP3 OH215487 1.199 4.894 8.952 0.3954 -0.7305 0.4011 19638TIP3 H115488 1.242 4.831 9.010 -0.3742 -1.0974 0.5880 19638TIP3 H215489 1.177 4.968 9.009 -2.1865 -1.9314 1.0893 19639TIP3 OH215490 7.199 6.190 12.006 0.0603 0.1642 0.4498 19639TIP3 H115491 7.292 6.168 12.003 0.0709 -0.1800 2.0886 19639TIP3 H215492 7.197 6.284 12.022 0.2657 -0.2674 3.6955 19640TIP3 OH215493 11.126 6.412 3.616 0.1425 0.0069 -0.2184 19640TIP3 H115494 11.062 6.454 3.558 -0.0782 0.3234 0.2449 19640TIP3 H215495 11.079 6.338 3.655 0.3354 -0.2926 -0.5523 19641TIP3 OH215496 4.217 1.549 11.886 -0.1632 -0.3099 0.4152 19641TIP3 H115497 4.215 1.600 11.967 -2.5042 0.6260 -0.1629 19641TIP3 H215498 4.276 1.598 11.829 -1.5824 1.2646 0.2258 19642TIP3 OH215499 8.200 8.749 11.344 0.4385 0.1253 0.0019 19642TIP3 H115500 8.139 8.808 11.300 0.4764 0.0304 -0.1777 19642TIP3 H215501 8.146 8.702 11.407 0.5402 0.8829 0.6777 19643TIP3 OH215502 2.901 10.167 3.947 -0.7587 -0.2382 -0.1404 19643TIP3 H115503 2.970 10.154 3.883 -1.4411 -0.4791 -0.8507 19643TIP3 H215504 2.938 10.136 4.030 -0.5215 -1.8011 -0.7883 19644TIP3 OH215505 7.937 5.206 8.801 -0.0558 -0.3881 0.4026 19644TIP3 H115506 7.861 5.254 8.769 0.6070 -0.0416 -0.7062 19644TIP3 H215507 7.900 5.142 8.863 -0.9462 1.5279 1.9617 19645TIP3 OH215508 6.988 0.351 3.913 0.6601 -0.6422 -0.0840 19645TIP3 H115509 6.976 0.259 3.935 -2.4776 -0.0623 1.1169 19645TIP3 H215510 6.913 0.395 3.953 1.0260 2.1769 -2.2208 19646TIP3 OH215511 10.025 8.022 0.622 0.5022 -0.1913 0.2483 19646TIP3 H115512 9.992 8.088 0.560 -1.0001 -2.5056 -1.5828 19646TIP3 H215513 9.974 8.038 0.702 -1.3861 -0.4149 -0.8582 19647TIP3 OH215514 0.445 2.695 1.156 0.1371 -0.5218 0.0037 19647TIP3 H115515 0.510 2.626 1.150 0.2351 -0.4268 -0.0359 19647TIP3 H215516 0.474 2.761 1.092 -0.1076 -0.5719 -0.1601 19648TIP3 OH215517 8.270 3.643 11.328 -0.5828 0.1299 0.1230 19648TIP3 H115518 8.248 3.551 11.340 2.1914 -0.7986 -1.0960 19648TIP3 H215519 8.186 3.688 11.324 -1.9961 -2.2493 1.3188 19649TIP3 OH215520 8.701 10.449 8.895 0.0326 0.4753 -0.6633 19649TIP3 H115521 8.681 10.543 8.889 0.8472 0.6914 -0.1514 19649TIP3 H215522 8.790 10.441 8.861 0.4323 0.0728 0.4347 19650TIP3 OH215523 3.393 5.429 10.360 -0.2716 0.8697 0.5006 19650TIP3 H115524 3.417 5.514 10.395 -0.5784 1.5306 -0.8377 19650TIP3 H215525 3.303 5.416 10.390 0.3772 0.1377 2.2674 19651TIP3 OH215526 4.239 7.244 12.394 0.4111 -0.0905 0.2259 19651TIP3 H115527 4.154 7.206 12.419 0.6989 -0.3342 0.8581 19651TIP3 H215528 4.216 7.328 12.352 -0.0853 0.7082 1.9792 19652TIP3 OH215529 5.575 3.881 9.431 -0.4192 -0.2120 -0.0898 19652TIP3 H115530 5.617 3.857 9.513 0.2652 0.0255 -0.3656 19652TIP3 H215531 5.483 3.889 9.453 -0.1400 0.6301 0.8226 19653TIP3 OH215532 4.550 0.448 0.202 -0.0940 0.2663 0.3021 19653TIP3 H115533 4.475 0.420 0.254 1.1619 1.0588 2.7157 19653TIP3 H215534 4.613 0.377 0.209 -0.6229 -0.5065 -1.9196 19654TIP3 OH215535 0.458 5.956 4.318 -0.4038 -0.2415 -0.0145 19654TIP3 H115536 0.435 6.048 4.306 -0.6362 -0.5390 -2.1973 19654TIP3 H215537 0.518 5.956 4.393 -0.6335 1.6412 0.2145 19655TIP3 OH215538 3.054 10.267 12.224 -0.0484 -0.0604 -0.2683 19655TIP3 H115539 3.095 10.255 12.138 0.2307 2.8114 -0.6319 19655TIP3 H215540 2.974 10.316 12.206 -0.7958 -0.7519 1.0082 19656TIP3 OH215541 9.883 6.149 3.704 -0.3552 -0.2497 -0.5261 19656TIP3 H115542 9.872 6.056 3.684 -0.3109 -0.7800 1.6376 19656TIP3 H215543 9.831 6.194 3.639 -1.6487 -1.8818 -0.6946 19657TIP3 OH215544 2.270 4.587 0.358 0.2524 0.5248 0.9212 19657TIP3 H115545 2.250 4.596 0.451 0.1298 -0.9804 1.0631 19657TIP3 H215546 2.256 4.674 0.322 -4.2242 0.2498 1.4419 19658TIP3 OH215547 8.657 6.466 4.461 0.7233 -1.0162 0.1969 19658TIP3 H115548 8.657 6.464 4.557 -0.6841 3.3353 0.5063 19658TIP3 H215549 8.566 6.453 4.437 1.1545 -2.6338 -0.6560 19659TIP3 OH215550 10.666 8.741 12.163 -0.2122 -0.1417 -0.3122 19659TIP3 H115551 10.747 8.762 12.209 -1.3797 1.4176 1.1422 19659TIP3 H215552 10.648 8.820 12.111 -0.5720 -0.6502 -0.9679 19660TIP3 OH215553 5.368 10.717 2.803 0.1096 0.0895 -0.3739 19660TIP3 H115554 5.287 10.750 2.840 0.6582 1.1255 -0.0302 19660TIP3 H215555 5.342 10.666 2.727 -0.9472 -0.9048 0.6263 19661TIP3 OH215556 11.567 9.621 4.032 -0.2098 0.3334 -0.5134 19661TIP3 H115557 11.527 9.660 4.110 -0.7270 -0.9238 -0.1178 19661TIP3 H215558 11.608 9.540 4.065 1.6211 0.9575 -1.1299 19662TIP3 OH215559 5.341 10.373 4.564 0.6895 0.1614 0.1711 19662TIP3 H115560 5.324 10.342 4.653 0.3395 -0.0448 0.0337 19662TIP3 H215561 5.349 10.468 4.573 0.6366 0.1427 0.4192 19663TIP3 OH215562 9.146 0.140 1.098 -0.5664 -0.9263 -0.0370 19663TIP3 H115563 9.144 0.045 1.086 -3.3903 -0.8343 -1.2821 19663TIP3 H215564 9.175 0.174 1.013 0.4323 -0.6457 0.4030 19664TIP3 OH215565 0.139 6.992 11.077 0.0834 -0.3991 0.1850 19664TIP3 H115566 0.061 6.950 11.111 1.2386 -2.2946 0.6223 19664TIP3 H215567 0.205 6.978 11.145 1.1512 0.0395 -0.7345 19665TIP3 OH215568 8.816 2.932 11.229 -0.0464 -0.3083 -0.2582 19665TIP3 H115569 8.823 2.846 11.187 0.1508 0.7695 -2.5672 19665TIP3 H215570 8.877 2.987 11.180 2.7066 0.3929 3.4867 19666TIP3 OH215571 4.304 8.447 12.369 -0.0151 0.3151 0.5987 19666TIP3 H115572 4.213 8.472 12.353 -0.0855 -0.2380 0.0916 19666TIP3 H215573 4.353 8.488 12.298 0.1255 0.5454 0.8261 19667TIP3 OH215574 7.062 7.652 2.806 0.2168 -0.1370 0.2254 19667TIP3 H115575 7.050 7.729 2.750 -0.4401 -0.6027 -0.2883 19667TIP3 H215576 7.155 7.654 2.829 0.7345 -0.4497 -1.6635 19668TIP3 OH215577 2.302 10.821 2.343 0.1661 -0.3678 0.1525 19668TIP3 H115578 2.282 10.864 2.260 0.6576 1.6727 1.0233 19668TIP3 H215579 2.379 10.868 2.376 0.3265 -1.5184 1.4917 19669TIP3 OH215580 1.949 8.588 0.797 -0.5332 0.1375 0.1998 19669TIP3 H115581 1.888 8.661 0.788 1.4919 2.0639 1.1935 19669TIP3 H215582 2.028 8.618 0.753 0.0311 -1.9342 -0.2931 19670TIP3 OH215583 1.652 11.892 3.760 0.0539 0.2587 0.1137 19670TIP3 H115584 1.712 11.947 3.810 -0.2683 0.3901 0.3636 19670TIP3 H215585 1.701 11.812 3.743 0.6750 0.7746 -0.6093 19671TIP3 OH215586 4.643 4.060 1.656 -0.7322 0.9156 0.3169 19671TIP3 H115587 4.654 4.152 1.682 -3.5396 1.5004 -0.1884 19671TIP3 H215588 4.571 4.028 1.710 -0.7779 -0.5449 -0.5435 19672TIP3 OH215589 3.945 6.990 11.525 0.5436 -0.4466 0.5655 19672TIP3 H115590 3.868 7.014 11.473 1.3710 -1.3947 -1.1878 19672TIP3 H215591 4.007 7.061 11.510 0.8253 -0.7762 0.1250 19673TIP3 OH215592 3.470 0.918 1.808 -0.0513 -0.1551 0.2661 19673TIP3 H115593 3.544 0.901 1.866 -0.8347 -0.0485 1.3102 19673TIP3 H215594 3.394 0.881 1.853 -0.4358 -1.6216 -1.4889 19674TIP3 OH215595 2.985 4.168 3.717 -0.3524 0.0735 0.0665 19674TIP3 H115596 2.946 4.121 3.790 0.6820 -1.3877 -0.2814 19674TIP3 H215597 2.957 4.120 3.639 -0.6591 1.0441 -0.4477 19675TIP3 OH215598 0.639 6.716 9.786 0.3534 0.2934 -0.4153 19675TIP3 H115599 0.561 6.663 9.802 1.6475 -0.9908 2.2000 19675TIP3 H215600 0.642 6.778 9.859 2.2988 -0.3643 0.1168 19676TIP3 OH215601 0.272 3.563 0.238 -0.1929 -0.4585 -0.1371 19676TIP3 H115602 0.281 3.512 0.158 -3.8908 2.7059 -2.9482 19676TIP3 H215603 0.203 3.518 0.287 -0.9607 -0.1186 -0.8841 19677TIP3 OH215604 3.098 3.867 12.873 -0.2856 0.1903 0.3462 19677TIP3 H115605 3.153 3.801 12.831 -0.4281 -1.6924 2.8813 19677TIP3 H215606 3.016 3.864 12.824 0.3589 -0.1534 -0.7402 19678TIP3 OH215607 4.017 0.750 9.535 0.5887 -0.5775 0.1317 19678TIP3 H115608 4.000 0.666 9.493 1.5180 -0.5562 -0.3291 19678TIP3 H215609 4.067 0.729 9.614 -0.4492 -0.5549 0.8114 19679TIP3 OH215610 10.905 7.605 11.360 0.4723 -0.4886 -0.0672 19679TIP3 H115611 10.813 7.630 11.358 0.0275 -1.9933 0.1225 19679TIP3 H215612 10.928 7.587 11.269 0.9889 1.1712 -0.2989 19680TIP3 OH215613 1.410 10.415 3.679 -0.8239 -0.7121 0.0137 19680TIP3 H115614 1.468 10.339 3.684 -1.2526 -1.0344 0.0890 19680TIP3 H215615 1.468 10.490 3.694 0.5626 -0.5659 -4.5387 19681TIP3 OH215616 6.899 5.044 3.272 -0.6261 -0.5463 0.3367 19681TIP3 H115617 6.916 4.960 3.316 -0.3700 -0.4068 0.5087 19681TIP3 H215618 6.907 5.024 3.179 1.2175 -0.3396 0.4235 19682TIP3 OH215619 4.787 10.115 9.197 0.0236 -0.1514 0.0098 19682TIP3 H115620 4.702 10.098 9.238 -1.2568 2.1749 -1.4992 19682TIP3 H215621 4.798 10.042 9.135 -1.9315 0.5327 -1.2640 19683TIP3 OH215622 5.977 4.568 4.165 -0.1255 0.5597 -0.7215 19683TIP3 H115623 6.027 4.624 4.225 2.3573 -1.3726 -0.8424 19683TIP3 H215624 5.977 4.616 4.082 0.0327 1.3670 -0.2705 19684TIP3 OH215625 8.348 5.217 0.472 -0.4959 -0.6764 -0.5093 19684TIP3 H115626 8.277 5.258 0.423 0.4850 -0.5263 -1.8577 19684TIP3 H215627 8.425 5.270 0.453 -0.0857 -0.5676 1.2938 19685TIP3 OH215628 4.012 0.061 2.189 -0.3035 -0.3199 -0.7460 19685TIP3 H115629 4.056 -0.019 2.221 -0.2228 -0.9600 -2.3497 19685TIP3 H215630 3.971 0.034 2.107 0.1650 1.4306 -1.5985 19686TIP3 OH215631 4.244 4.098 4.196 -0.0252 -0.4082 -0.3123 19686TIP3 H115632 4.175 4.164 4.188 0.0387 -0.3626 -0.4973 19686TIP3 H215633 4.248 4.078 4.290 2.0976 2.1920 0.3035 19687TIP3 OH215634 3.737 5.031 4.926 -0.0563 -0.3276 -0.3647 19687TIP3 H115635 3.670 4.968 4.898 1.3071 -2.0523 0.0908 19687TIP3 H215636 3.820 4.989 4.904 0.9451 0.6495 1.3387 19688TIP3 OH215637 4.451 5.070 12.260 0.0214 -0.2586 -0.5600 19688TIP3 H115638 4.538 5.102 12.283 -0.4677 -0.4637 1.8512 19688TIP3 H215639 4.442 4.988 12.307 -2.0358 0.5386 0.5554 19689TIP3 OH215640 3.243 10.979 3.497 -0.2694 -0.3119 -0.3906 19689TIP3 H115641 3.252 10.995 3.403 2.7675 1.3248 0.0302 19689TIP3 H215642 3.315 10.918 3.517 -0.4945 -0.1688 0.9403 19690TIP3 OH215643 6.838 2.855 9.347 -0.8693 0.1842 0.3405 19690TIP3 H115644 6.810 2.764 9.353 -1.4043 0.3960 1.6475 19690TIP3 H215645 6.933 2.852 9.348 -0.8825 -0.3521 1.0708 19691TIP3 OH215646 11.772 0.320 8.288 -0.4666 -0.0850 -0.0214 19691TIP3 H115647 11.741 0.411 8.284 0.7966 0.3868 0.5974 19691TIP3 H215648 11.845 0.317 8.226 -0.5385 -0.7015 -0.0792 19692TIP3 OH215649 6.787 8.432 2.802 0.0061 -0.1824 -0.5475 19692TIP3 H115650 6.693 8.413 2.809 0.3156 -1.2924 0.9423 19692TIP3 H215651 6.794 8.525 2.824 -0.5924 -0.4527 0.8695 19693TIP3 OH215652 7.117 11.034 3.204 0.3495 -0.2658 0.0270 19693TIP3 H115653 7.057 10.988 3.263 0.5248 -0.0481 0.3779 19693TIP3 H215654 7.144 11.111 3.253 1.9991 -1.0490 0.4407 19694TIP3 OH215655 10.421 4.160 10.364 0.2619 -0.3043 0.1338 19694TIP3 H115656 10.392 4.149 10.455 -1.1412 -0.0380 -0.2668 19694TIP3 H215657 10.366 4.101 10.314 0.4550 0.1710 -0.6486 19695TIP3 OH215658 10.463 7.454 1.631 -0.2784 0.3848 -0.3454 19695TIP3 H115659 10.401 7.494 1.692 0.2887 0.3065 0.3017 19695TIP3 H215660 10.517 7.527 1.601 0.6712 0.1747 0.7348 19696TIP3 OH215661 10.517 8.747 3.346 -0.4426 0.1296 0.1072 19696TIP3 H115662 10.524 8.734 3.441 -1.0606 2.4978 0.5601 19696TIP3 H215663 10.527 8.842 3.335 -0.2524 -0.1165 -2.2306 19697TIP3 OH215664 9.223 4.284 12.302 0.3119 0.1160 -0.1597 19697TIP3 H115665 9.158 4.335 12.351 -1.4914 -0.7349 -1.5341 19697TIP3 H215666 9.219 4.197 12.343 1.2331 0.2804 0.2925 19698TIP3 OH215667 2.421 10.889 10.482 -0.0437 -0.5133 0.0654 19698TIP3 H115668 2.436 10.968 10.535 -0.1333 -1.6779 1.9066 19698TIP3 H215669 2.508 10.859 10.458 0.0409 -0.4989 0.3544 19699TIP3 OH215670 3.363 11.443 5.217 -0.4356 0.2036 0.5085 19699TIP3 H115671 3.429 11.454 5.149 -0.5417 1.3256 0.5649 19699TIP3 H215672 3.291 11.500 5.190 -1.0929 -0.4512 0.8228 19700TIP3 OH215673 2.396 7.133 8.499 0.0412 -0.4921 -0.3394 19700TIP3 H115674 2.488 7.161 8.500 -0.2326 0.5421 1.4482 19700TIP3 H215675 2.360 7.171 8.418 0.9039 0.0951 -0.4594 19701TIP3 OH215676 4.729 6.743 11.689 -0.1317 -0.7095 0.0379 19701TIP3 H115677 4.742 6.825 11.738 -0.0256 -0.0158 -1.1138 19701TIP3 H215678 4.638 6.746 11.662 -0.1700 -1.0567 0.1292 19702TIP3 OH215679 0.817 0.504 12.805 0.0024 0.0376 -0.5250 19702TIP3 H115680 0.902 0.495 12.763 -0.0412 0.1123 -0.6294 19702TIP3 H215681 0.824 0.583 12.858 0.8391 -1.2886 1.4697 19703TIP3 OH215682 7.131 7.048 11.121 -0.0450 -0.2625 0.5298 19703TIP3 H115683 7.098 7.082 11.039 1.2483 -1.3191 -0.4743 19703TIP3 H215684 7.224 7.029 11.105 1.0036 2.0531 3.0442 19704TIP3 OH215685 8.010 4.826 12.221 -0.2069 -0.0790 0.0403 19704TIP3 H115686 7.928 4.798 12.261 0.5111 -1.2224 0.7529 19704TIP3 H215687 8.032 4.756 12.160 0.3594 0.1122 0.0203 19705TIP3 OH215688 5.675 0.544 2.028 0.0892 -0.2593 -0.4611 19705TIP3 H115689 5.687 0.499 2.112 1.6095 -1.7579 -1.4234 19705TIP3 H215690 5.637 0.478 1.971 -0.9115 0.7473 -0.9861 19706TIP3 OH215691 6.463 0.510 11.670 -0.3186 -0.1983 0.8614 19706TIP3 H115692 6.417 0.593 11.670 -4.5138 -2.2559 0.5959 19706TIP3 H215693 6.445 0.472 11.583 0.5601 -1.8403 1.3399 19707TIP3 OH215694 1.929 3.780 2.758 0.1481 -0.2033 0.3678 19707TIP3 H115695 2.018 3.767 2.791 -0.2394 -0.4995 1.3204 19707TIP3 H215696 1.872 3.756 2.831 -0.6997 2.3307 0.6496 19708TIP3 OH215697 6.402 11.324 10.316 0.2498 0.2153 -0.3743 19708TIP3 H115698 6.370 11.236 10.297 -0.5881 0.4023 0.1548 19708TIP3 H215699 6.427 11.322 10.408 -1.0798 0.9072 0.0214 19709TIP3 OH215700 0.771 4.861 8.261 0.2519 -0.2182 0.2093 19709TIP3 H115701 0.697 4.849 8.201 -0.0899 2.0903 0.0478 19709TIP3 H215702 0.744 4.934 8.317 2.9404 1.8154 -0.8913 19710TIP3 OH215703 6.341 9.612 10.619 -0.0282 0.2676 0.2953 19710TIP3 H115704 6.324 9.677 10.550 0.3794 -0.8825 -0.9228 19710TIP3 H215705 6.426 9.638 10.655 0.5678 -0.0813 -0.8004 19711TIP3 OH215706 10.537 7.491 11.675 -0.1305 0.0922 0.0679 19711TIP3 H115707 10.497 7.406 11.657 0.2573 -0.5280 1.8560 19711TIP3 H215708 10.631 7.471 11.682 -0.1322 0.4671 1.4112 19712TIP3 OH215709 9.674 11.573 10.328 -0.3969 0.0191 0.5157 19712TIP3 H115710 9.654 11.633 10.257 -0.6980 -0.3512 0.2829 19712TIP3 H215711 9.594 11.522 10.340 -0.7479 0.8475 1.8929 19713TIP3 OH215712 8.623 2.195 12.822 -0.8372 0.1666 -0.5463 19713TIP3 H115713 8.601 2.115 12.774 1.5116 -1.0744 0.2652 19713TIP3 H215714 8.698 2.231 12.775 -1.8657 1.9399 -0.8965 19714TIP3 OH215715 11.708 2.934 8.662 0.1180 -0.2966 0.4199 19714TIP3 H115716 11.636 2.875 8.638 -0.2138 0.5634 -0.8168 19714TIP3 H215717 11.664 3.014 8.690 0.4541 1.4230 -3.3438 19715TIP3 OH215718 3.459 5.900 0.774 0.1517 -0.7436 0.3513 19715TIP3 H115719 3.458 5.980 0.827 -0.3786 -1.1799 1.0022 19715TIP3 H215720 3.530 5.848 0.810 0.2025 -0.7658 0.2191 19716TIP3 OH215721 0.231 3.489 4.934 -0.1796 -0.3589 -0.1900 19716TIP3 H115722 0.184 3.449 4.860 -0.0913 2.3771 -1.8710 19716TIP3 H215723 0.167 3.548 4.974 0.4541 -0.1171 0.4992 19717TIP3 OH215724 1.772 2.425 3.397 0.0288 -0.5734 -0.0727 19717TIP3 H115725 1.728 2.410 3.313 3.2052 -0.8664 -1.8363 19717TIP3 H215726 1.752 2.347 3.449 -3.2401 0.2851 0.1461 19718TIP3 OH215727 11.576 11.756 2.194 -0.2178 0.9374 0.5105 19718TIP3 H115728 11.631 11.714 2.127 -0.0243 0.5121 0.9261 19718TIP3 H215729 11.521 11.817 2.145 0.4401 1.1796 0.0514 19719TIP3 OH215730 8.339 0.304 8.800 -0.3932 -0.1928 0.7078 19719TIP3 H115731 8.319 0.248 8.725 -0.2650 0.2783 0.3164 19719TIP3 H215732 8.431 0.287 8.820 0.2926 1.4392 -0.7866 19720TIP3 OH215733 5.132 9.231 0.070 -0.1330 -0.1320 0.1885 19720TIP3 H115734 5.127 9.238 -0.025 0.2806 2.7170 0.2799 19720TIP3 H215735 5.222 9.258 0.091 -0.4309 -0.0245 1.3996 19721TIP3 OH215736 3.264 9.446 1.950 -0.0608 0.4649 0.1527 19721TIP3 H115737 3.245 9.442 1.856 -1.1557 1.3409 0.3070 19721TIP3 H215738 3.179 9.466 1.990 0.5504 0.9218 1.2510 19722TIP3 OH215739 3.095 8.082 10.090 0.1097 0.0903 -0.4745 19722TIP3 H115740 3.162 8.124 10.037 0.1839 -0.2741 -0.6757 19722TIP3 H215741 3.014 8.097 10.041 -0.0112 0.8060 -0.0726 19723TIP3 OH215742 0.303 9.864 9.611 -0.7330 -0.3085 0.5606 19723TIP3 H115743 0.350 9.905 9.683 0.3094 -0.2905 -0.1096 19723TIP3 H215744 0.345 9.779 9.600 0.7535 0.6172 -1.5469 19724TIP3 OH215745 11.575 10.517 9.783 -0.3764 -0.4306 -0.1595 19724TIP3 H115746 11.543 10.524 9.693 1.0147 -0.0955 -0.6588 19724TIP3 H215747 11.663 10.554 9.779 -0.6790 0.5467 1.5676 19725TIP3 OH215748 5.554 11.925 11.348 -0.6597 -0.0175 0.1972 19725TIP3 H115749 5.498 11.988 11.393 -2.4227 -0.5701 -1.0994 19725TIP3 H215750 5.507 11.842 11.357 0.2824 -0.6252 -0.3945 19726TIP3 OH215751 2.575 8.069 10.002 -0.1541 0.3122 0.6176 19726TIP3 H115752 2.492 8.116 9.996 0.1176 0.7053 -0.2312 19726TIP3 H215753 2.550 7.976 10.007 -0.6498 0.4367 0.5219 19727TIP3 OH215754 4.013 7.163 1.781 -0.2562 0.9028 -1.0277 19727TIP3 H115755 3.964 7.193 1.704 -0.4893 1.4048 -0.6890 19727TIP3 H215756 4.048 7.078 1.755 -0.8417 0.7890 -1.4764 19728TIP3 OH215757 7.125 9.823 10.303 -0.2196 0.1309 -0.1889 19728TIP3 H115758 7.111 9.728 10.310 0.2851 0.0788 0.1227 19728TIP3 H215759 7.052 9.853 10.248 0.2623 -0.6097 -1.2877 19729TIP3 OH215760 10.279 7.149 9.202 0.3331 -0.2405 0.0514 19729TIP3 H115761 10.344 7.152 9.272 -1.2995 -0.3517 1.6280 19729TIP3 H215762 10.204 7.197 9.236 -1.9641 -3.4434 -0.0468 19730TIP3 OH215763 2.593 6.778 9.526 0.3528 -0.4511 0.4943 19730TIP3 H115764 2.638 6.695 9.543 1.1573 0.2930 2.3117 19730TIP3 H215765 2.657 6.845 9.551 -0.8829 0.6940 0.6816 19731TIP3 OH215766 5.173 11.558 9.576 0.3648 0.3830 -0.1800 19731TIP3 H115767 5.256 11.584 9.536 1.1878 -0.8543 0.6422 19731TIP3 H215768 5.124 11.516 9.505 1.6718 -1.5016 -0.0402 19732TIP3 OH215769 3.189 10.876 12.679 -0.1861 -0.2197 1.2556 19732TIP3 H115770 3.270 10.870 12.628 -1.3042 -0.6156 -0.5878 19732TIP3 H215771 3.211 10.931 12.754 1.5056 0.5982 0.2149 19733TIP3 OH215772 11.803 5.717 1.537 0.8526 0.3639 0.1000 19733TIP3 H115773 11.783 5.767 1.616 1.1602 0.0410 0.3829 19733TIP3 H215774 11.832 5.783 1.474 0.7376 0.6049 0.2979 19734TIP3 OH215775 5.368 4.039 1.747 -0.1967 0.7520 0.2934 19734TIP3 H115776 5.296 4.082 1.793 -0.0133 0.9011 0.4416 19734TIP3 H215777 5.327 3.964 1.703 0.0573 -1.0346 2.8792 19735TIP3 OH215778 6.226 4.944 3.229 -0.0962 -0.7879 0.3835 19735TIP3 H115779 6.187 4.997 3.159 0.0344 0.7513 1.4372 19735TIP3 H215780 6.170 4.866 3.234 -0.7784 -0.3851 -0.6634 19736TIP3 OH215781 0.326 7.594 1.606 -0.3556 -0.3847 0.2408 19736TIP3 H115782 0.320 7.501 1.630 -0.0971 -0.6799 -0.8050 19736TIP3 H215783 0.283 7.600 1.521 2.1950 -0.1216 -1.1381 19737TIP3 OH215784 8.479 10.392 9.263 0.3004 0.1984 -0.1179 19737TIP3 H115785 8.451 10.304 9.237 -0.4318 0.0145 1.1799 19737TIP3 H215786 8.572 10.395 9.242 1.0361 -1.9190 2.3426 19738TIP3 OH215787 8.966 7.273 8.739 -0.6490 -0.2071 -0.4957 19738TIP3 H115788 8.942 7.334 8.670 1.3855 -1.2312 -2.2434 19738TIP3 H215789 8.907 7.198 8.725 -1.2518 0.1899 -0.1356 19739TIP3 OH215790 8.738 5.022 9.780 -0.2863 -0.2771 0.5635 19739TIP3 H115791 8.688 4.952 9.821 -0.7743 0.0107 0.4620 19739TIP3 H215792 8.674 5.092 9.763 0.1866 0.1849 0.6413 19740TIP3 OH215793 10.839 11.321 8.155 -0.0665 0.0431 0.1330 19740TIP3 H115794 10.897 11.396 8.166 0.3190 -0.4137 1.3082 19740TIP3 H215795 10.767 11.354 8.100 0.3369 1.1258 0.2403 19741TIP3 OH215796 1.562 2.038 9.449 -0.4839 0.4973 0.5866 19741TIP3 H115797 1.537 2.087 9.372 0.7261 0.9930 0.4756 19741TIP3 H215798 1.648 2.073 9.473 -0.2046 -0.6141 1.3224 19742TIP3 OH215799 9.852 4.371 10.586 0.4324 -0.0791 -0.4781 19742TIP3 H115800 9.823 4.412 10.668 -0.9579 1.2154 -1.5698 19742TIP3 H215801 9.947 4.374 10.590 0.3970 2.3222 -0.0138 19743TIP3 OH215802 7.117 6.833 1.626 0.1048 -0.1092 0.2229 19743TIP3 H115803 7.089 6.899 1.562 -0.0870 -0.3669 0.0384 19743TIP3 H215804 7.146 6.759 1.573 2.9235 0.7951 0.3330 19744TIP3 OH215805 1.028 5.946 11.293 0.0071 -0.1118 0.2945 19744TIP3 H115806 1.098 5.883 11.281 -0.1894 -0.1564 -0.7235 19744TIP3 H215807 1.051 5.993 11.373 0.6440 -0.8347 0.5418 19745TIP3 OH215808 10.935 8.220 12.726 0.3779 0.0790 0.1260 19745TIP3 H115809 10.903 8.166 12.799 0.8638 -0.3346 0.0382 19745TIP3 H215810 10.855 8.248 12.681 0.1019 -2.1588 -0.9574 19746TIP3 OH215811 7.082 3.689 10.130 0.4932 0.2013 -0.3059 19746TIP3 H115812 7.013 3.664 10.067 1.4388 -1.8503 -0.6025 19746TIP3 H215813 7.037 3.744 10.194 -0.8715 0.9506 -1.8247 19747TIP3 OH215814 0.018 8.460 4.572 0.0423 -0.5646 0.5499 19747TIP3 H115815 0.101 8.479 4.528 -0.9285 1.0837 -0.6601 19747TIP3 H215816 0.023 8.366 4.592 1.1879 -1.0510 -1.7048 19748TIP3 OH215817 8.216 2.135 8.723 -0.1248 0.3883 -0.0126 19748TIP3 H115818 8.221 2.197 8.650 0.0201 -0.5217 -0.8054 19748TIP3 H215819 8.231 2.050 8.682 -1.3875 -0.2881 0.8628 19749TIP3 OH215820 8.852 4.438 12.233 0.5380 0.2652 0.3372 19749TIP3 H115821 8.837 4.351 12.271 0.1841 0.5421 0.8317 19749TIP3 H215822 8.767 4.481 12.238 1.1213 1.3071 1.7786 19750TIP3 OH215823 3.534 3.242 3.729 0.1087 0.3800 0.2304 19750TIP3 H115824 3.544 3.288 3.812 -0.9537 0.7980 0.1375 19750TIP3 H215825 3.624 3.226 3.699 0.5552 3.1598 -0.1778 19751TIP3 OH215826 1.892 9.310 11.125 0.3569 0.0127 -0.4560 19751TIP3 H115827 1.850 9.226 11.108 1.7892 -0.7380 -0.4469 19751TIP3 H215828 1.841 9.348 11.196 -0.2145 -0.9243 -0.3419 19752TIP3 OH215829 5.714 2.670 11.236 0.2330 0.4801 -0.0187 19752TIP3 H115830 5.771 2.599 11.266 0.0378 -0.4560 -1.7537 19752TIP3 H215831 5.682 2.711 11.317 0.6290 -1.1848 1.0218 19753TIP3 OH215832 10.464 9.234 3.235 0.0312 0.2198 0.1077 19753TIP3 H115833 10.539 9.283 3.202 -0.6825 0.6275 -0.9558 19753TIP3 H215834 10.503 9.159 3.281 1.0864 0.5618 -0.2049 19754TIP3 OH215835 8.050 4.729 1.678 0.6503 -0.4234 -0.4911 19754TIP3 H115836 7.960 4.727 1.647 0.0933 2.0299 0.7212 19754TIP3 H215837 8.100 4.767 1.606 -0.1027 2.2839 0.2805 19755TIP3 OH215838 10.168 11.056 2.013 0.2496 0.6006 -0.6034 19755TIP3 H115839 10.120 11.122 1.962 -0.7984 0.1403 -0.2460 19755TIP3 H215840 10.152 11.079 2.104 -0.4458 -0.3458 -0.4661 19756TIP3 OH215841 8.352 11.646 12.245 -0.4727 0.5294 -0.1775 19756TIP3 H115842 8.373 11.642 12.152 1.3858 1.7218 0.1234 19756TIP3 H215843 8.414 11.584 12.286 -1.0450 0.2594 0.2953 19757TIP3 OH215844 9.269 3.182 12.190 0.2238 0.1146 -0.6777 19757TIP3 H115845 9.246 3.269 12.156 -2.5768 -0.4112 -0.3681 19757TIP3 H215846 9.277 3.195 12.284 1.4653 0.3078 -0.7899 19758TIP3 OH215847 6.141 0.430 12.604 0.0020 -0.0206 0.5399 19758TIP3 H115848 6.130 0.397 12.514 -1.5794 -0.8537 0.9990 19758TIP3 H215849 6.129 0.353 12.659 -0.6484 0.7561 1.5247 19759TIP3 OH215850 11.677 0.030 1.445 -0.1157 0.2114 -0.0457 19759TIP3 H115851 11.616 0.097 1.478 -0.9569 -1.9006 3.2313 19759TIP3 H215852 11.763 0.069 1.457 -0.5723 0.7730 1.9153 19760TIP3 OH215853 4.221 10.866 1.353 -0.3301 0.2981 -0.0452 19760TIP3 H115854 4.257 10.896 1.269 -0.1201 -0.2884 -0.1696 19760TIP3 H215855 4.295 10.873 1.414 0.5979 -2.5277 -0.6625 19761TIP3 OH215856 3.804 9.482 8.434 0.0243 -0.6544 0.0668 19761TIP3 H115857 3.741 9.524 8.494 2.5340 1.4799 1.4384 19761TIP3 H215858 3.832 9.553 8.376 1.9801 -1.2343 0.2490 19762TIP3 OH215859 3.657 10.512 12.124 -0.4585 -0.0363 0.0044 19762TIP3 H115860 3.739 10.492 12.078 0.6084 2.2182 0.7400 19762TIP3 H215861 3.638 10.603 12.098 -1.1548 0.4483 2.0596 19763TIP3 OH215862 4.996 7.541 0.414 0.6962 0.1976 -0.1151 19763TIP3 H115863 4.917 7.590 0.438 0.2000 -1.0863 1.0135 19763TIP3 H215864 5.063 7.608 0.403 -0.5019 1.3076 -0.9625 19764TIP3 OH215865 9.174 9.534 2.112 0.0076 -0.4326 0.6229 19764TIP3 H115866 9.217 9.558 2.194 0.1537 1.6208 0.0003 19764TIP3 H215867 9.082 9.556 2.126 -0.0232 -0.3709 0.3352 19765TIP3 OH215868 10.958 7.495 12.372 -1.3400 -0.1516 0.2060 19765TIP3 H115869 10.980 7.419 12.319 -3.8328 -0.6348 -0.2857 19765TIP3 H215870 11.035 7.510 12.427 1.2908 0.2332 -3.2417 19766TIP3 OH215871 8.740 0.767 2.280 0.6461 -0.1803 0.1012 19766TIP3 H115872 8.794 0.704 2.328 1.2883 0.6632 0.5227 19766TIP3 H215873 8.702 0.717 2.208 1.0422 -1.0720 0.4982 19767TIP3 OH215874 6.776 10.356 2.372 -0.6373 -0.1190 0.0133 19767TIP3 H115875 6.690 10.326 2.401 0.3690 -1.8450 1.4954 19767TIP3 H215876 6.789 10.314 2.287 -0.8776 -0.6763 0.2424 19768TIP3 OH215877 4.307 3.808 12.586 0.2146 0.3826 -0.3971 19768TIP3 H115878 4.354 3.801 12.669 -1.5570 1.2576 0.7348 19768TIP3 H215879 4.221 3.772 12.604 -0.5497 1.5459 -1.5588 19769TIP3 OH215880 11.127 11.486 2.189 0.2069 -0.1763 0.1969 19769TIP3 H115881 11.056 11.548 2.206 -0.5354 0.3055 -3.6157 19769TIP3 H215882 11.164 11.466 2.275 -1.5505 3.1195 1.8946 19770TIP3 OH215883 3.769 3.031 2.708 -0.4481 -0.3991 0.2675 19770TIP3 H115884 3.790 3.099 2.773 1.1161 -1.5077 1.0012 19770TIP3 H215885 3.720 2.965 2.758 -0.5087 -0.5794 -0.0316 19771TIP3 OH215886 3.574 10.940 3.743 -0.4014 0.1681 0.1040 19771TIP3 H115887 3.585 10.977 3.831 0.6843 0.0448 0.0354 19771TIP3 H215888 3.607 11.008 3.684 1.5979 -0.8168 -0.0244 19772TIP3 OH215889 1.609 1.627 12.509 0.4160 -0.7194 0.3117 19772TIP3 H115890 1.571 1.642 12.595 -3.2852 -2.9891 -0.6980 19772TIP3 H215891 1.567 1.692 12.453 1.0394 -0.7364 -0.1834 19773TIP3 OH215892 11.492 1.974 10.191 -0.3953 -0.0565 -0.3548 19773TIP3 H115893 11.486 2.013 10.104 0.2314 2.0641 0.4799 19773TIP3 H215894 11.429 1.902 10.190 -0.0282 -0.4238 -2.6989 19774TIP3 OH215895 5.259 5.756 1.131 -0.8007 0.4843 0.5288 19774TIP3 H115896 5.223 5.781 1.045 -1.2656 0.0071 0.5820 19774TIP3 H215897 5.278 5.663 1.123 2.5614 1.1074 -0.2425 19775TIP3 OH215898 8.451 1.032 4.400 0.3173 -0.1175 -0.8978 19775TIP3 H115899 8.357 1.020 4.389 0.1153 0.2633 0.2489 19775TIP3 H215900 8.462 1.050 4.494 1.5313 -0.1845 -1.0109 19776TIP3 OH215901 7.395 11.109 4.518 0.1302 -0.4608 0.3533 19776TIP3 H115902 7.368 11.193 4.555 -1.4469 -1.1061 0.7565 19776TIP3 H215903 7.456 11.132 4.448 0.4156 0.9641 1.0269 19777TIP3 OH215904 3.540 11.851 4.094 -0.2751 -0.6435 0.1330 19777TIP3 H115905 3.530 11.768 4.047 -0.0169 0.0143 -1.1474 19777TIP3 H215906 3.561 11.915 4.025 1.2258 0.1716 1.2789 19778TIP3 OH215907 9.596 4.262 2.714 -0.1535 -0.0547 0.1255 19778TIP3 H115908 9.585 4.177 2.671 -3.4428 -0.1377 0.9030 19778TIP3 H215909 9.539 4.321 2.666 0.1139 1.1043 1.1864 19779TIP3 OH215910 4.412 0.227 1.491 0.2091 -0.0940 0.4647 19779TIP3 H115911 4.369 0.304 1.454 -1.2160 -0.2295 1.7452 19779TIP3 H215912 4.343 0.183 1.541 1.3816 -1.3780 1.0036 19780TIP3 OH215913 3.122 8.386 11.453 -0.0261 0.0058 -0.2123 19780TIP3 H115914 3.138 8.348 11.539 1.1236 0.7894 -0.0482 19780TIP3 H215915 3.057 8.454 11.467 0.5104 0.4545 0.1433 19781TIP3 OH215916 5.472 11.776 2.492 0.1874 0.2855 -0.4741 19781TIP3 H115917 5.567 11.772 2.482 0.4266 -0.3565 1.6495 19781TIP3 H215918 5.456 11.857 2.541 0.0531 -1.4449 2.5538 19782TIP3 OH215919 3.637 3.587 2.775 -0.0004 -0.0373 0.5341 19782TIP3 H115920 3.597 3.507 2.743 -0.3201 0.2352 0.2515 19782TIP3 H215921 3.568 3.631 2.825 0.6714 -0.7669 2.1610 19783TIP3 OH215922 4.791 9.723 11.653 0.0838 0.2168 -0.1689 19783TIP3 H115923 4.788 9.628 11.639 -2.4542 -0.5791 4.0460 19783TIP3 H215924 4.871 9.737 11.702 -0.0590 0.0585 0.1142 19784TIP3 OH215925 0.127 11.613 12.814 -0.1584 -0.4029 -1.1898 19784TIP3 H115926 0.082 11.696 12.800 1.2167 0.3161 -1.4910 19784TIP3 H215927 0.220 11.635 12.808 0.2357 -1.8891 -0.8345 19785TIP3 OH215928 10.726 8.520 9.483 -0.1562 0.2786 0.4149 19785TIP3 H115929 10.763 8.604 9.512 0.1467 0.3637 -0.2207 19785TIP3 H215930 10.664 8.544 9.414 2.1091 -0.2252 -1.9156 19786TIP3 OH215931 0.489 6.136 9.107 -0.2622 0.0184 0.2689 19786TIP3 H115932 0.493 6.053 9.060 -0.4174 0.7204 -1.0304 19786TIP3 H215933 0.395 6.155 9.113 -0.3837 -0.8789 2.4366 19787TIP3 OH215934 8.962 6.476 4.447 -0.0188 -0.3386 0.4415 19787TIP3 H115935 8.988 6.441 4.532 0.4570 -0.6233 0.1791 19787TIP3 H215936 8.866 6.473 4.449 -0.0017 -1.4598 0.5127 19788TIP3 OH215937 10.668 3.508 1.348 -0.0180 -0.0825 0.3643 19788TIP3 H115938 10.755 3.531 1.380 -0.8290 3.3136 0.4968 19788TIP3 H215939 10.668 3.535 1.256 -1.0715 0.5428 0.5261 19789TIP3 OH215940 4.391 2.470 8.634 -0.8882 -0.0662 -0.1704 19789TIP3 H115941 4.481 2.459 8.664 -0.3157 0.7568 -1.5093 19789TIP3 H215942 4.344 2.398 8.676 0.2975 -0.2726 0.8783 19790TIP3 OH215943 1.944 8.228 1.734 0.5884 -0.0936 0.0946 19790TIP3 H115944 1.921 8.301 1.791 0.5914 -0.4035 0.4939 19790TIP3 H215945 1.878 8.231 1.664 0.2716 -0.0328 0.3949 19791TIP3 OH215946 3.980 8.873 12.443 -0.2678 0.1313 0.8076 19791TIP3 H115947 4.017 8.862 12.355 -1.9010 0.7849 0.0131 19791TIP3 H215948 3.897 8.826 12.441 0.2614 -1.0085 2.4604 19792TIP3 OH215949 9.345 10.786 2.947 -0.0964 0.4822 0.5593 19792TIP3 H115950 9.382 10.719 3.004 1.2694 0.9116 0.2208 19792TIP3 H215951 9.360 10.868 2.995 -0.7809 0.6573 0.4838 19793TIP3 OH215952 11.133 3.916 1.421 0.7052 -0.0726 -0.3154 19793TIP3 H115953 11.146 3.862 1.499 0.1689 -0.4177 -0.4600 19793TIP3 H215954 11.180 3.997 1.440 -0.9243 0.5900 1.1452 19794TIP3 OH215955 9.446 6.090 3.118 0.8342 0.0202 -0.4954 19794TIP3 H115956 9.354 6.111 3.134 0.5976 -0.6446 -0.9359 19794TIP3 H215957 9.444 6.005 3.074 1.7000 -0.3411 0.1321 19795TIP3 OH215958 7.794 10.319 4.344 0.4286 0.8901 0.3229 19795TIP3 H115959 7.765 10.396 4.295 0.4228 2.2754 2.3830 19795TIP3 H215960 7.861 10.352 4.403 -0.7324 -0.2991 2.4223 19796TIP3 OH215961 10.845 5.206 12.544 -0.2454 -0.2030 0.2097 19796TIP3 H115962 10.904 5.199 12.469 -1.1166 -0.9941 -0.4252 19796TIP3 H215963 10.800 5.122 12.547 -1.0737 0.2516 0.9019 19797TIP3 OH215964 2.894 0.726 11.748 -0.0650 0.5680 0.5021 19797TIP3 H115965 2.903 0.771 11.664 -1.8543 1.0376 0.5231 19797TIP3 H215966 2.825 0.661 11.734 0.0841 0.1904 1.4281 19798TIP3 OH215967 0.182 8.493 3.409 -0.1919 -0.0211 -0.0360 19798TIP3 H115968 0.196 8.583 3.439 -1.5427 0.2086 -0.0638 19798TIP3 H215969 0.211 8.494 3.318 -0.2839 0.4150 -0.0649 19799TIP3 OH215970 9.345 0.477 3.398 -0.4057 -0.3776 0.2450 19799TIP3 H115971 9.321 0.388 3.425 -0.6965 -0.3699 0.0124 19799TIP3 H215972 9.316 0.533 3.470 -0.1594 -0.4742 0.4238 19800TIP3 OH215973 4.014 9.175 12.846 0.2995 0.8687 0.0224 19800TIP3 H115974 4.085 9.229 12.811 0.8892 -0.5160 -1.0263 19800TIP3 H215975 3.935 9.212 12.807 0.6343 1.3085 -0.2552 19801TIP3 OH215976 1.476 10.190 12.904 0.0175 0.1117 0.4366 19801TIP3 H115977 1.447 10.237 12.981 -2.1275 -1.4587 0.6601 19801TIP3 H215978 1.493 10.258 12.839 -1.4236 1.2738 1.2352 19802TIP3 OH215979 7.045 1.808 2.179 -0.3628 -0.0390 0.0871 19802TIP3 H115980 7.141 1.805 2.176 -0.2624 -3.0120 2.1317 19802TIP3 H215981 7.018 1.731 2.129 -1.6575 0.1353 0.4959 19803TIP3 OH215982 9.316 0.509 0.447 0.3819 0.5080 0.5783 19803TIP3 H115983 9.240 0.532 0.393 -0.7738 -2.2442 0.8820 19803TIP3 H215984 9.389 0.510 0.386 0.6111 4.8436 0.5792 19804TIP3 OH215985 1.266 10.675 9.485 0.0678 -0.0806 -0.0038 19804TIP3 H115986 1.218 10.592 9.479 -0.8003 0.3714 0.5319 19804TIP3 H215987 1.358 10.649 9.479 -0.2019 -1.0341 -0.3640 19805TIP3 OH215988 4.038 11.733 1.754 0.4680 -0.1901 0.5654 19805TIP3 H115989 3.988 11.806 1.717 0.3013 -0.2525 0.6653 19805TIP3 H215990 4.109 11.718 1.691 1.3507 0.9796 1.2409 19806TIP3 OH215991 0.475 4.876 1.457 0.3605 0.2358 -1.0714 19806TIP3 H115992 0.404 4.837 1.508 0.5061 0.5339 -0.6370 19806TIP3 H215993 0.479 4.967 1.488 1.8148 -0.1288 -0.1334 19807TIP3 OH215994 0.554 0.263 10.629 -0.3524 0.6202 -0.4372 19807TIP3 H115995 0.463 0.258 10.597 -0.1613 0.3194 -0.9579 19807TIP3 H215996 0.607 0.267 10.549 0.0340 2.2169 -0.1381 19808TIP3 OH215997 9.302 6.986 11.209 -0.1923 0.2419 0.1618 19808TIP3 H115998 9.216 7.027 11.221 -0.5099 -0.3179 -0.1751 19808TIP3 H215999 9.302 6.911 11.267 -0.1982 -0.1533 -0.3417 19809TIP3 OH216000 3.075 4.574 1.002 -0.2946 -0.3885 -0.7255 19809TIP3 H116001 3.081 4.645 0.938 -0.2791 1.4531 1.2080 19809TIP3 H216002 2.981 4.562 1.015 -0.2877 -0.2721 -0.5723 19810TIP3 OH216003 2.114 1.821 12.605 -0.0416 0.9376 -0.5854 19810TIP3 H116004 2.115 1.884 12.678 -0.7136 0.3663 -0.0706 19810TIP3 H216005 2.024 1.789 12.604 0.5741 -0.8964 -0.0817 19811TIP3 OH216006 7.108 7.504 0.973 0.3557 0.3386 -0.0432 19811TIP3 H116007 7.182 7.555 0.938 -0.1888 0.2509 -1.3868 19811TIP3 H216008 7.076 7.454 0.898 -0.6942 -0.0886 0.6659 19812TIP3 OH216009 5.960 3.140 11.638 -0.1009 0.4804 -0.1969 19812TIP3 H116010 5.891 3.090 11.683 -0.0712 0.4534 -0.1818 19812TIP3 H216011 5.935 3.232 11.652 -0.6522 0.4569 -0.9974 19813TIP3 OH216012 2.369 11.671 10.970 0.0377 -0.0035 0.7721 19813TIP3 H116013 2.447 11.636 11.013 0.2838 -0.3386 0.0563 19813TIP3 H216014 2.386 11.765 10.964 0.4238 -0.0869 0.5389 19814TIP3 OH216015 7.220 2.557 10.408 -0.1480 -0.1863 0.2651 19814TIP3 H116016 7.284 2.627 10.420 0.6114 -0.9655 0.8806 19814TIP3 H216017 7.252 2.508 10.332 -0.6983 0.1434 -0.1875 19815TIP3 OH216018 9.834 7.706 1.617 -0.5272 0.0274 0.1404 19815TIP3 H116019 9.815 7.794 1.651 -2.6510 -0.9657 1.7497 19815TIP3 H216020 9.868 7.658 1.693 1.4403 -0.3818 -0.9172 19816TIP3 OH216021 6.160 7.641 10.727 -0.3777 -0.2472 0.0194 19816TIP3 H116022 6.163 7.605 10.816 -3.2456 0.9694 0.7255 19816TIP3 H216023 6.230 7.706 10.725 0.5038 -1.1214 0.9570 19817TIP3 OH216024 9.940 3.495 11.329 0.1522 -0.6694 0.0430 19817TIP3 H116025 9.950 3.574 11.382 -1.8005 -1.5695 1.9278 19817TIP3 H216026 9.854 3.505 11.287 1.4886 -0.1498 -2.8207 19818TIP3 OH216027 2.640 1.274 8.933 0.5331 0.4331 0.3382 19818TIP3 H116028 2.636 1.285 9.028 -2.1920 -0.6094 0.4367 19818TIP3 H216029 2.691 1.349 8.902 0.0778 1.7004 2.4918 19819TIP3 OH216030 0.933 9.584 10.265 0.0111 -0.0104 0.4148 19819TIP3 H116031 0.988 9.506 10.272 -0.0761 -0.1983 -0.7525 19819TIP3 H216032 0.912 9.606 10.355 -0.4210 -1.6764 0.7637 19820TIP3 OH216033 1.952 1.909 9.443 -0.0299 0.0643 -0.2450 19820TIP3 H116034 1.914 1.827 9.472 -0.3426 -0.2482 -1.5040 19820TIP3 H216035 1.962 1.960 9.523 -1.0388 -0.6944 0.3866 19821TIP3 OH216036 4.413 5.010 9.561 -0.0479 -0.4073 0.0847 19821TIP3 H116037 4.476 4.945 9.529 0.3541 0.0084 0.0313 19821TIP3 H216038 4.448 5.038 9.645 0.4487 0.6559 -0.4532 19822TIP3 OH216039 5.446 6.407 11.690 -0.4013 0.0754 -0.2215 19822TIP3 H116040 5.474 6.317 11.676 -0.1288 0.1318 -0.0338 19822TIP3 H216041 5.405 6.433 11.607 -1.1027 -0.4476 -0.0481 19823TIP3 OH216042 6.505 1.872 2.789 0.3636 0.1773 0.0533 19823TIP3 H116043 6.582 1.903 2.742 0.6711 1.8312 1.5273 19823TIP3 H216044 6.439 1.939 2.774 0.2388 0.3664 1.3274 19824TIP3 OH216045 1.608 8.399 3.516 0.2799 0.0240 0.1470 19824TIP3 H116046 1.613 8.319 3.568 -0.1167 -0.3773 -0.4078 19824TIP3 H216047 1.522 8.394 3.473 1.1554 -0.3942 -1.6698 19825TIP3 OH216048 3.870 11.012 8.269 0.0378 0.3961 0.3882 19825TIP3 H116049 3.948 11.063 8.250 0.4430 -0.0961 0.7151 19825TIP3 H216050 3.798 11.074 8.261 0.5518 1.1048 1.1210 19826TIP3 OH216051 8.963 4.953 9.953 -0.0946 -0.1262 0.1621 19826TIP3 H116052 8.895 4.991 9.897 -0.4599 -0.6284 0.2507 19826TIP3 H216053 8.930 4.866 9.974 1.2055 -0.8928 -0.8699 19827TIP3 OH216054 10.216 8.898 2.529 -0.5583 0.2139 0.1212 19827TIP3 H116055 10.181 8.841 2.461 -0.7110 1.1928 -0.6374 19827TIP3 H216056 10.311 8.886 2.524 -0.5769 0.1908 -0.1921 19828TIP3 OH216057 2.902 6.712 3.250 -0.1475 0.6166 0.4299 19828TIP3 H116058 2.836 6.683 3.314 1.7317 -2.5743 1.1401 19828TIP3 H216059 2.852 6.723 3.168 -1.6969 -1.1093 1.0701 19829TIP3 OH216060 6.680 11.755 9.453 -0.4412 -0.1925 -0.2112 19829TIP3 H116061 6.701 11.825 9.514 1.6164 -1.8668 1.1118 19829TIP3 H216062 6.627 11.798 9.385 2.2981 3.0948 -0.5423 19830TIP3 OH216063 6.447 8.405 3.488 -0.1197 0.0122 -0.0592 19830TIP3 H116064 6.383 8.458 3.537 0.2439 0.2658 0.1513 19830TIP3 H216065 6.509 8.376 3.555 -1.2427 -2.1246 0.1380 19831TIP3 OH216066 6.741 9.971 2.612 -0.2024 -0.3613 -0.9179 19831TIP3 H116067 6.685 10.003 2.541 1.4325 0.9367 -1.7015 19831TIP3 H216068 6.818 10.028 2.609 0.9798 -1.7926 0.3701 19832TIP3 OH216069 1.955 3.576 4.441 0.4004 0.2157 -0.0895 19832TIP3 H116070 2.027 3.556 4.382 -0.1402 1.8784 -1.4009 19832TIP3 H216071 1.936 3.493 4.485 2.7939 -0.3614 -0.0066 19833TIP3 OH216072 7.568 6.402 3.024 -0.2169 0.0657 -0.2657 19833TIP3 H116073 7.577 6.374 2.933 -1.5748 -0.4180 -0.2733 19833TIP3 H216074 7.655 6.390 3.062 0.0813 -0.8520 -1.1925 19834TIP3 OH216075 1.752 10.410 11.786 0.2081 -0.2150 -0.1468 19834TIP3 H116076 1.716 10.326 11.756 -2.8784 1.2785 -1.1230 19834TIP3 H216077 1.784 10.392 11.874 0.5187 -2.6077 -0.6635 19835TIP3 OH216078 6.832 8.220 0.590 0.2434 0.4673 0.3148 19835TIP3 H116079 6.833 8.125 0.600 1.8826 0.6256 2.2188 19835TIP3 H216080 6.886 8.237 0.514 -1.9123 -0.1732 -1.4634 19836TIP3 OH216081 11.926 3.894 8.629 -0.8262 0.5056 0.0137 19836TIP3 H116082 11.954 3.897 8.538 0.7496 -0.0983 0.4489 19836TIP3 H216083 11.831 3.879 8.625 -0.6812 -0.1697 -1.5221 19837TIP3 OH216084 11.015 11.688 1.389 0.0544 0.2114 -0.5547 19837TIP3 H116085 10.965 11.741 1.327 -0.2358 -0.2445 -0.7162 19837TIP3 H216086 11.106 11.714 1.376 -0.0602 0.4951 -0.8007 19838TIP3 OH216087 11.125 6.828 10.935 -0.3829 -0.1393 0.1270 19838TIP3 H116088 11.047 6.794 10.892 -0.1670 -0.6242 0.1191 19838TIP3 H216089 11.134 6.776 11.014 0.2423 -0.4544 -0.1459 19839TIP3 OH216090 2.290 2.252 10.063 -0.5661 0.7227 0.5728 19839TIP3 H116091 2.290 2.187 9.993 -0.3217 0.4726 0.8009 19839TIP3 H216092 2.379 2.248 10.099 -0.0987 2.1834 -0.3254 19840TIP3 OH216093 4.728 3.356 1.569 0.1187 0.2019 -0.2252 19840TIP3 H116094 4.811 3.334 1.612 -0.1478 -0.6137 -0.1054 19840TIP3 H216095 4.715 3.285 1.506 0.9378 1.8155 -2.3154 19841TIP3 OH216096 3.183 5.643 3.221 0.5239 0.1648 -0.0538 19841TIP3 H116097 3.159 5.677 3.307 1.6876 -3.9823 2.2228 19841TIP3 H216098 3.274 5.667 3.210 -0.0913 2.2334 -1.1025 19842TIP3 OH216099 9.533 0.002 11.417 0.1779 0.0523 -0.1706 19842TIP3 H116100 9.465 -0.057 11.450 0.2043 0.6813 1.0608 19842TIP3 H216101 9.514 0.086 11.460 0.2372 0.9094 -1.7607 19843TIP3 OH216102 9.563 3.016 1.172 0.3871 -0.1451 -0.1637 19843TIP3 H116103 9.565 2.925 1.141 -1.1035 -0.0046 -0.7558 19843TIP3 H216104 9.563 3.069 1.092 1.5974 0.4043 0.1828 19844TIP3 OH216105 3.292 2.828 1.251 0.4443 0.7857 -0.0847 19844TIP3 H116106 3.273 2.921 1.263 -0.3432 0.8320 -1.4659 19844TIP3 H216107 3.262 2.809 1.161 -0.8815 -1.1553 0.7000 19845TIP3 OH216108 8.212 1.163 2.376 -0.7509 0.3039 0.2741 19845TIP3 H116109 8.205 1.141 2.283 0.4395 -1.1366 0.4888 19845TIP3 H216110 8.134 1.216 2.394 -1.5500 -0.2760 -1.2895 19846TIP3 OH216111 9.708 7.404 8.264 -0.0834 -0.1335 0.4833 19846TIP3 H116112 9.681 7.349 8.190 0.5636 0.0572 0.1023 19846TIP3 H216113 9.701 7.346 8.340 -2.5500 0.1742 0.5830 19847TIP3 OH216114 11.744 1.421 9.177 0.4420 -0.7137 -0.6866 19847TIP3 H116115 11.753 1.346 9.235 -0.6866 0.9471 1.8049 19847TIP3 H216116 11.796 1.490 9.218 0.3423 0.2835 -2.1591 19848TIP3 OH216117 4.714 5.226 2.085 0.7445 0.1697 -0.4307 19848TIP3 H116118 4.683 5.238 1.996 0.6777 0.8084 -0.3229 19848TIP3 H216119 4.727 5.131 2.094 -0.3466 -0.0147 -0.7507 19849TIP3 OH216120 0.298 8.861 8.963 -0.6175 0.1542 -0.1580 19849TIP3 H116121 0.244 8.935 8.935 0.4213 0.2587 -2.0513 19849TIP3 H216122 0.366 8.900 9.018 0.3579 0.7495 -1.7460 19850TIP3 OH216123 8.248 9.765 3.708 0.4845 -0.4290 0.0528 19850TIP3 H116124 8.250 9.747 3.614 0.5624 1.2746 -0.2919 19850TIP3 H216125 8.163 9.806 3.723 1.2264 1.0474 0.3691 19851TIP3 OH216126 11.225 6.588 3.816 -0.0468 -0.1656 0.2266 19851TIP3 H116127 11.194 6.556 3.731 1.2042 -1.1062 0.0990 19851TIP3 H216128 11.154 6.644 3.848 -0.7736 -0.2523 -1.1750 19852TIP3 OH216129 0.176 0.626 2.506 0.2343 0.7891 -0.1070 19852TIP3 H116130 0.170 0.666 2.419 0.9964 -0.2526 -0.6564 19852TIP3 H216131 0.111 0.557 2.506 0.5435 0.4959 -0.0117 19853TIP3 OH216132 8.028 1.003 9.090 0.7134 -0.0736 -0.7997 19853TIP3 H116133 7.967 0.939 9.054 0.2325 -0.4927 0.6999 19853TIP3 H216134 8.005 1.086 9.048 -1.4838 -0.0432 0.3592 19854TIP3 OH216135 9.481 0.221 1.779 -0.6995 0.7710 0.1398 19854TIP3 H116136 9.421 0.229 1.853 -1.8199 2.0694 -0.8542 19854TIP3 H216137 9.529 0.303 1.777 0.6007 0.0494 0.4542 19855TIP3 OH216138 5.295 0.829 2.894 -0.0251 -0.2446 0.4698 19855TIP3 H116139 5.312 0.748 2.847 1.9309 0.9491 -1.0812 19855TIP3 H216140 5.380 0.854 2.929 -0.6603 0.9301 1.2398 19856TIP3 OH216141 3.862 10.947 11.448 0.2922 0.0331 -0.4924 19856TIP3 H116142 3.849 11.042 11.449 1.5802 0.2242 -0.3955 19856TIP3 H216143 3.850 10.922 11.356 0.0896 0.3079 -0.5429 19857TIP3 OH216144 7.324 3.685 1.885 0.1707 -0.6079 0.0396 19857TIP3 H116145 7.370 3.700 1.967 -1.2268 1.7739 0.5094 19857TIP3 H216146 7.380 3.625 1.836 1.5025 -1.3693 2.3248 19858TIP3 OH216147 9.229 4.538 11.582 0.0159 0.0340 0.1663 19858TIP3 H116148 9.183 4.529 11.666 2.0004 1.1409 1.4609 19858TIP3 H216149 9.180 4.607 11.536 -1.4585 -1.0067 0.1040 19859TIP3 OH216150 8.556 6.893 9.208 0.1747 -0.4099 0.3084 19859TIP3 H116151 8.505 6.973 9.221 2.5378 1.1446 0.6170 19859TIP3 H216152 8.538 6.840 9.286 -0.5951 0.2872 0.6172 19860TIP3 OH216153 4.802 11.568 12.898 0.4880 0.5398 0.1216 19860TIP3 H116154 4.823 11.644 12.953 -0.3348 0.0432 1.1628 19860TIP3 H216155 4.719 11.537 12.932 0.3569 -0.2745 -0.9137 19861TIP3 OH216156 10.055 2.376 2.067 -0.2225 -0.4367 -0.0257 19861TIP3 H116157 10.039 2.456 2.117 0.0101 -0.0664 -0.5342 19861TIP3 H216158 10.079 2.311 2.134 0.7621 0.2269 0.2943 19862TIP3 OH216159 3.370 5.177 9.700 -0.0535 0.3462 -0.1170 19862TIP3 H116160 3.328 5.091 9.707 -0.6488 0.6214 -0.3398 19862TIP3 H216161 3.331 5.229 9.770 -0.1702 0.6370 -0.3962 19863TIP3 OH216162 3.214 8.754 0.280 -0.1143 0.5817 0.1919 19863TIP3 H116163 3.183 8.673 0.239 2.0287 -0.1480 -0.1462 19863TIP3 H216164 3.146 8.776 0.344 -2.8419 0.9169 -2.5743 19864TIP3 OH216165 3.811 7.183 2.265 -0.1900 0.0121 0.2363 19864TIP3 H116166 3.891 7.215 2.306 -0.6032 3.2069 -1.1852 19864TIP3 H216167 3.836 7.166 2.174 -0.7223 -0.9183 0.2462 19865TIP3 OH216168 2.551 10.112 5.313 -0.2447 0.1890 -0.6403 19865TIP3 H116169 2.544 10.058 5.234 -0.2349 -1.0112 0.1650 19865TIP3 H216170 2.591 10.055 5.378 -1.0921 0.8762 0.5100 19866TIP3 OH216171 3.335 6.197 9.758 -0.1215 -0.1507 0.2740 19866TIP3 H116172 3.393 6.235 9.693 -1.8597 -1.4685 -2.2357 19866TIP3 H216173 3.285 6.271 9.793 1.8257 0.7622 1.2846 19867TIP3 OH216174 3.946 7.875 10.511 0.2963 0.3282 0.0663 19867TIP3 H116175 3.879 7.822 10.469 -0.6336 -0.4273 2.3514 19867TIP3 H216176 4.021 7.816 10.520 -0.4351 -0.3998 1.8083 19868TIP3 OH216177 10.756 8.795 2.163 0.7236 0.2844 -0.2059 19868TIP3 H116178 10.784 8.783 2.254 1.7675 0.1347 -0.5315 19868TIP3 H216179 10.837 8.812 2.115 0.2088 0.1691 -1.1448 19869TIP3 OH216180 6.235 0.039 12.648 -0.1920 0.4174 0.2735 19869TIP3 H116181 6.279 0.007 12.569 0.4993 0.2391 0.7158 19869TIP3 H216182 6.262 -0.022 12.717 2.4748 2.7546 1.5102 19870TIP3 OH216183 4.718 4.870 12.443 -0.4899 0.0604 -0.0041 19870TIP3 H116184 4.776 4.917 12.383 3.0403 -2.7693 0.8389 19870TIP3 H216185 4.677 4.939 12.496 2.9402 2.3232 0.0213 19871TIP3 OH216186 7.316 4.268 2.955 0.7078 -0.0793 0.3453 19871TIP3 H116187 7.256 4.239 2.885 -1.2812 1.4143 1.3162 19871TIP3 H216188 7.358 4.346 2.919 1.6583 -0.7736 -0.1002 19872TIP3 OH216189 2.957 5.036 11.663 0.0411 0.3135 0.2801 19872TIP3 H116190 2.966 5.032 11.758 0.1218 -0.3403 0.2439 19872TIP3 H216191 2.911 5.119 11.647 -0.3562 0.2166 0.9137 19873TIP3 OH216192 1.436 11.867 10.874 -0.2256 -0.4292 -0.3478 19873TIP3 H116193 1.519 11.859 10.921 -0.6632 -1.9773 0.2035 19873TIP3 H216194 1.371 11.827 10.932 -1.1676 -0.2587 -1.2598 19874TIP3 OH216195 2.409 11.521 2.470 0.0364 -0.3330 -0.5402 19874TIP3 H116196 2.356 11.561 2.539 1.3410 -1.8658 1.4346 19874TIP3 H216197 2.387 11.428 2.474 0.9815 -0.6109 -1.4326 19875TIP3 OH216198 6.771 8.513 3.614 0.1532 1.0445 -0.2388 19875TIP3 H116199 6.699 8.494 3.673 0.4148 -0.5625 -0.3818 19875TIP3 H216200 6.834 8.562 3.668 0.6410 -0.8705 1.0277 19876TIP3 OH216201 8.913 3.691 0.766 0.0017 -0.2109 -0.3302 19876TIP3 H116202 8.882 3.758 0.705 0.5052 0.8423 0.5314 19876TIP3 H216203 8.838 3.633 0.778 -0.8396 0.8505 -0.2238 19877TIP3 OH216204 4.881 3.791 10.708 0.6406 -0.3835 -0.0008 19877TIP3 H116205 4.876 3.823 10.798 0.5786 -0.0757 -0.1094 19877TIP3 H216206 4.791 3.763 10.688 0.8122 -1.1553 0.2809 19878TIP3 OH216207 4.745 9.520 0.756 -0.1067 0.3544 0.1882 19878TIP3 H116208 4.652 9.504 0.770 0.2976 -0.7039 2.1410 19878TIP3 H216209 4.766 9.595 0.811 0.6421 -0.9790 1.8095 19879TIP3 OH216210 11.593 6.405 4.352 -0.1887 -0.0053 0.0458 19879TIP3 H116211 11.581 6.472 4.419 0.1403 -0.5433 0.6690 19879TIP3 H216212 11.539 6.332 4.382 1.1177 -0.8172 0.5554 19880TIP3 OH216213 1.119 11.142 0.658 0.1854 -0.1386 -0.4902 19880TIP3 H116214 1.191 11.206 0.661 -0.2054 0.2648 0.8707 19880TIP3 H216215 1.040 11.195 0.666 -0.1700 -0.7505 0.0945 19881TIP3 OH216216 9.004 5.162 11.660 0.1739 0.5274 -0.9697 19881TIP3 H116217 9.089 5.118 11.661 -0.6314 -1.0925 -0.3200 19881TIP3 H216218 8.984 5.175 11.753 -0.4734 0.5193 -1.1080 19882TIP3 OH216219 5.027 10.223 10.154 0.5814 -0.4427 0.0335 19882TIP3 H116220 5.095 10.282 10.122 -0.7724 0.5768 -1.0628 19882TIP3 H216221 4.971 10.278 10.208 -1.7389 -0.1918 -2.4402 19883TIP3 OH216222 11.686 10.615 11.197 -0.5443 -0.0433 -0.2337 19883TIP3 H116223 11.657 10.692 11.148 -1.4642 -0.6520 -0.6730 19883TIP3 H216224 11.637 10.619 11.280 -0.4513 -0.0549 -0.1784 19884TIP3 OH216225 7.133 6.235 10.356 0.5257 -0.5030 -0.4837 19884TIP3 H116226 7.069 6.208 10.291 0.1980 -0.3658 -0.2207 19884TIP3 H216227 7.118 6.329 10.367 0.6093 -0.5164 -0.2453 19885TIP3 OH216228 5.535 0.762 11.251 0.2685 0.1821 -0.0908 19885TIP3 H116229 5.558 0.716 11.331 -2.1845 -0.3071 0.4181 19885TIP3 H216230 5.584 0.716 11.182 2.4815 0.6722 1.0620 19886TIP3 OH216231 9.333 0.289 10.752 0.2861 0.3218 -0.5153 19886TIP3 H116232 9.352 0.376 10.789 0.8662 0.3926 -0.9609 19886TIP3 H216233 9.238 0.288 10.741 0.2009 0.6365 0.1477 19887TIP3 OH216234 9.155 8.592 8.706 -0.2191 -0.1968 -0.5569 19887TIP3 H116235 9.068 8.617 8.736 -0.1246 -0.3684 -0.1233 19887TIP3 H216236 9.209 8.669 8.720 -0.3104 -0.0734 -0.8744 19888TIP3 OH216237 8.846 7.276 12.275 0.1138 0.0518 -0.1850 19888TIP3 H116238 8.793 7.273 12.195 0.7882 2.1161 -0.7845 19888TIP3 H216239 8.841 7.187 12.311 -3.7114 0.1075 -0.1922 19889TIP3 OH216240 2.395 9.159 10.405 0.2876 -0.5564 0.0313 19889TIP3 H116241 2.446 9.235 10.434 -0.8702 0.1103 0.4140 19889TIP3 H216242 2.359 9.123 10.486 -0.1102 -0.8156 -0.2568 19890TIP3 OH216243 9.680 6.216 0.959 0.1854 0.0597 0.2084 19890TIP3 H116244 9.610 6.218 1.025 0.7387 0.4905 0.7962 19890TIP3 H216245 9.754 6.258 1.002 -0.0128 2.2025 -1.3648 19891TIP3 OH216246 8.892 5.374 8.824 -0.1344 -0.0838 0.3642 19891TIP3 H116247 8.801 5.401 8.811 -0.2195 -0.1698 0.7568 19891TIP3 H216248 8.944 5.449 8.794 -0.3408 0.0670 0.3807 19892TIP3 OH216249 3.285 2.089 12.466 -0.6260 0.1430 0.3711 19892TIP3 H116250 3.274 2.184 12.466 -1.2559 0.1601 -2.7198 19892TIP3 H216251 3.197 2.054 12.475 -0.3746 -0.2058 1.7406 19893TIP3 OH216252 5.627 6.500 10.627 0.3691 0.1603 0.1392 19893TIP3 H116253 5.637 6.458 10.712 0.7543 -0.1338 -0.0496 19893TIP3 H216254 5.595 6.432 10.569 -1.2259 0.6916 0.3474 19894TIP3 OH216255 2.077 10.716 1.672 -0.3250 0.3921 -0.4501 19894TIP3 H116256 2.062 10.626 1.644 -1.6583 0.9049 -1.5034 19894TIP3 H216257 2.111 10.761 1.595 -1.3558 1.1726 -0.4801 19895TIP3 OH216258 7.025 5.385 9.386 -0.0439 -0.5597 0.1170 19895TIP3 H116259 7.108 5.418 9.421 0.2265 -0.6993 -0.3811 19895TIP3 H216260 7.025 5.292 9.410 0.0916 -0.6309 -0.1562 19896TIP3 OH216261 5.723 6.459 11.663 0.3106 0.3686 0.3324 19896TIP3 H116262 5.634 6.423 11.669 0.9777 -1.5843 -0.3306 19896TIP3 H216263 5.717 6.528 11.597 -1.0749 1.6504 1.7411 19897TIP3 OH216264 5.793 3.221 9.096 -0.2859 0.4781 0.7846 19897TIP3 H116265 5.887 3.217 9.078 -0.6941 -1.2326 -1.3824 19897TIP3 H216266 5.762 3.297 9.047 -0.1692 0.5039 0.7512 19898TIP3 OH216267 2.462 11.251 2.697 0.0189 0.2996 -0.2432 19898TIP3 H116268 2.427 11.255 2.608 -1.2886 -0.2768 0.2241 19898TIP3 H216269 2.463 11.342 2.727 -3.9728 0.2295 0.7550 19899TIP3 OH216270 7.035 8.153 10.092 0.9256 0.9064 0.3458 19899TIP3 H116271 6.966 8.165 10.158 -0.4958 -1.1456 -0.6235 19899TIP3 H216272 7.085 8.078 10.125 -0.8153 -1.2436 -1.5299 19900TIP3 OH216273 4.603 9.696 4.570 0.2046 0.1363 -0.1098 19900TIP3 H116274 4.647 9.648 4.640 1.4940 0.3953 -0.6964 19900TIP3 H216275 4.604 9.787 4.599 1.2745 0.3342 -0.6745 19901TIP3 OH216276 10.242 3.081 11.385 0.3315 -0.3653 -0.4250 19901TIP3 H116277 10.176 3.012 11.372 -0.9557 0.8265 -0.5144 19901TIP3 H216278 10.196 3.147 11.438 1.8468 -0.0091 0.5057 19902TIP3 OH216279 10.425 10.813 4.113 -0.2665 0.2165 0.2924 19902TIP3 H116280 10.475 10.880 4.065 -2.1715 0.6076 -1.2766 19902TIP3 H216281 10.354 10.861 4.154 -1.0228 -0.7016 0.0853 19903TIP3 OH216282 8.322 6.893 8.792 -0.1217 -0.1569 0.4879 19903TIP3 H116283 8.387 6.853 8.850 -2.1197 -2.5072 1.2837 19903TIP3 H216284 8.350 6.868 8.704 0.5791 -0.3049 0.7469 19904TIP3 OH216285 10.656 7.183 1.700 -0.0568 -0.3531 -0.0393 19904TIP3 H116286 10.735 7.207 1.651 0.0767 -1.5317 -0.4441 19904TIP3 H216287 10.585 7.230 1.655 -0.0576 -2.0431 -1.9674 19905TIP3 OH216288 0.984 11.016 1.518 0.3887 -0.0045 -0.0278 19905TIP3 H116289 0.996 11.100 1.475 -2.0895 -0.6693 -2.2693 19905TIP3 H216290 1.002 10.951 1.450 -0.1718 -1.2350 0.9551 19906TIP3 OH216291 8.159 2.711 9.594 0.2773 -0.0075 -0.4629 19906TIP3 H116292 8.090 2.721 9.529 0.2694 -1.0220 -0.6272 19906TIP3 H216293 8.114 2.681 9.673 0.3278 0.9048 -0.0810 19907TIP3 OH216294 5.467 6.250 10.182 1.0326 -0.6217 0.2584 19907TIP3 H116295 5.558 6.222 10.174 0.9462 -0.6238 -1.0147 19907TIP3 H216296 5.417 6.181 10.139 0.5579 0.0206 -0.2456 19908TIP3 OH216297 3.825 9.161 4.069 0.4999 -0.4009 -0.3682 19908TIP3 H116298 3.863 9.074 4.056 0.9349 -0.6899 2.1970 19908TIP3 H216299 3.737 9.144 4.103 0.2431 0.1984 -0.7148 19909TIP3 OH216300 8.256 3.364 0.410 0.3254 -0.5210 0.2604 19909TIP3 H116301 8.252 3.459 0.394 0.6375 -0.3806 0.9631 19909TIP3 H216302 8.197 3.326 0.344 0.8326 0.0866 -0.5617 19910TIP3 OH216303 9.316 9.262 3.749 -0.0724 -0.4472 -0.2096 19910TIP3 H116304 9.264 9.340 3.730 -1.9547 -0.8865 2.4693 19910TIP3 H216305 9.276 9.193 3.696 -0.5707 -0.2293 -0.1226 19911TIP3 OH216306 2.051 11.690 12.580 0.4558 0.4589 0.2677 19911TIP3 H116307 2.142 11.688 12.551 -0.1528 -0.1638 -1.7630 19911TIP3 H216308 2.000 11.698 12.499 -1.3639 -0.6745 1.2237 19912TIP3 OH216309 11.358 7.344 12.043 0.4770 0.2686 0.0532 19912TIP3 H116310 11.343 7.332 11.949 0.7201 2.0670 -0.2521 19912TIP3 H216311 11.359 7.256 12.079 -2.2784 -0.3659 -1.2006 19913TIP3 OH216312 0.339 6.515 12.724 0.2496 -0.2547 0.2121 19913TIP3 H116313 0.338 6.579 12.653 -0.2762 -0.0986 0.3554 19913TIP3 H216314 0.346 6.567 12.804 -0.2917 -0.3615 0.3363 19914TIP3 OH216315 9.069 3.327 11.878 0.9526 -0.3400 0.2447 19914TIP3 H116316 9.117 3.376 11.812 1.5631 -0.9165 0.2510 19914TIP3 H216317 9.113 3.348 11.960 -0.5459 1.3244 0.6681 19915TIP3 OH216318 1.966 0.576 1.651 0.0311 -0.3736 -0.7155 19915TIP3 H116319 1.872 0.556 1.649 -0.4391 1.6013 -1.6766 19915TIP3 H216320 1.984 0.603 1.741 -0.5240 -0.0001 -0.7127 19916TIP3 OH216321 7.994 8.871 11.210 -0.2081 -0.2962 -0.0025 19916TIP3 H116322 7.928 8.938 11.228 -0.5079 0.3653 -3.0700 19916TIP3 H216323 7.944 8.794 11.186 0.1691 -0.7903 0.7536 19917TIP3 OH216324 6.083 6.133 2.572 0.3900 0.3981 0.0734 19917TIP3 H116325 6.027 6.069 2.615 0.0969 0.9064 0.4571 19917TIP3 H216326 6.097 6.097 2.484 -0.7269 0.3696 -0.1098 19918TIP3 OH216327 11.024 6.580 2.945 -0.0528 -0.5496 0.5716 19918TIP3 H116328 11.020 6.656 3.003 -0.0208 -0.5246 0.5408 19918TIP3 H216329 10.942 6.583 2.896 0.1276 -0.3091 0.2818 19919TIP3 OH216330 0.446 7.597 9.329 -0.0695 0.2225 -0.2563 19919TIP3 H116331 0.460 7.660 9.399 -1.6548 -0.8519 1.1179 19919TIP3 H216332 0.357 7.613 9.300 -0.3304 -1.0456 -0.2037 19920TIP3 OH216333 0.733 0.949 2.379 0.4611 -0.4231 -0.5690 19920TIP3 H116334 0.812 0.981 2.422 2.2783 -1.2101 -3.0958 19920TIP3 H216335 0.721 1.008 2.304 -2.4129 0.7244 0.6326 19921TIP3 OH216336 1.866 2.500 11.854 0.4305 -0.1041 0.1722 19921TIP3 H116337 1.900 2.588 11.842 -0.0505 -0.0650 -0.9726 19921TIP3 H216338 1.823 2.478 11.772 -2.7349 0.0399 1.6265 19922TIP3 OH216339 10.517 0.673 11.834 0.0553 -0.1569 -0.2806 19922TIP3 H116340 10.594 0.725 11.812 -0.3419 -0.3022 -2.1623 19922TIP3 H216341 10.548 0.610 11.899 1.2752 0.4269 -0.2794 19923TIP3 OH216342 7.066 1.165 11.840 -0.5072 0.0476 -0.0378 19923TIP3 H116343 7.126 1.233 11.807 2.8971 -1.4898 2.3753 19923TIP3 H216344 7.014 1.210 11.906 -0.0150 0.8231 -0.1545 19924TIP3 OH216345 2.239 4.553 10.570 0.2290 -0.4457 0.0658 19924TIP3 H116346 2.247 4.513 10.657 1.0048 0.9584 0.6742 19924TIP3 H216347 2.162 4.610 10.577 1.9828 1.9941 0.8667 19925TIP3 OH216348 0.346 10.255 9.419 -0.2203 0.4745 0.1970 19925TIP3 H116349 0.306 10.318 9.359 3.5859 1.5526 -1.5117 19925TIP3 H216350 0.377 10.308 9.492 -0.4920 -0.0925 0.7380 19926TIP3 OH216351 0.524 3.672 3.880 -0.1446 0.4867 0.0296 19926TIP3 H116352 0.592 3.606 3.900 -2.2192 -1.7854 0.0292 19926TIP3 H216353 0.501 3.655 3.789 -1.4967 0.4512 0.3681 19927TIP3 OH216354 10.864 8.915 11.989 -0.1640 -0.1479 -0.0294 19927TIP3 H116355 10.791 8.975 12.004 -0.3349 0.6354 -3.2261 19927TIP3 H216356 10.840 8.866 11.910 1.3376 -2.2928 0.7261 19928TIP3 OH216357 8.463 10.359 8.908 0.5385 -0.2200 -0.1876 19928TIP3 H116358 8.428 10.423 8.847 0.5612 -0.4514 -0.4490 19928TIP3 H216359 8.556 10.380 8.914 0.9401 -1.3331 -1.7033 19929TIP3 OH216360 7.646 6.007 8.064 0.3328 0.0255 0.2875 19929TIP3 H116361 7.698 6.022 8.143 0.5411 1.4204 -0.0874 19929TIP3 H216362 7.710 5.978 7.998 0.9605 3.0651 -0.5650 19930TIP3 OH216363 4.850 2.341 1.025 0.0356 -0.4035 -0.2860 19930TIP3 H116364 4.873 2.340 0.932 2.7598 1.3760 0.2412 19930TIP3 H216365 4.933 2.327 1.070 -1.5847 -4.0092 2.0110 19931TIP3 OH216366 0.127 2.034 3.586 -0.1995 0.3485 0.2382 19931TIP3 H116367 0.077 2.113 3.562 -0.5328 0.0868 0.0645 19931TIP3 H216368 0.172 2.009 3.506 2.4796 2.1754 1.0265 19932TIP3 OH216369 4.992 2.777 3.410 -0.9768 0.1641 -0.3367 19932TIP3 H116370 5.073 2.805 3.453 0.1234 -0.0101 -2.2138 19932TIP3 H216371 4.944 2.731 3.479 1.1433 -0.9848 0.4912 19933TIP3 OH216372 6.746 5.141 9.044 0.0676 0.2188 0.1111 19933TIP3 H116373 6.828 5.127 9.090 0.8230 1.2763 -0.8478 19933TIP3 H216374 6.706 5.054 9.038 0.5774 -0.1349 1.5539 19934TIP3 OH216375 3.696 10.256 10.042 0.1028 0.6431 0.6193 19934TIP3 H116376 3.640 10.299 10.106 1.2099 0.8505 1.4673 19934TIP3 H216377 3.771 10.225 10.092 0.1569 -0.7548 -0.2855 19935TIP3 OH216378 6.583 11.034 4.573 -0.6052 0.0864 0.1632 19935TIP3 H116379 6.531 11.110 4.547 1.1087 0.8123 -1.4115 19935TIP3 H216380 6.648 11.068 4.633 1.5379 0.4221 -2.1766 19936TIP3 OH216381 10.396 8.653 7.812 -0.2161 -0.3034 -0.6271 19936TIP3 H116382 10.302 8.633 7.815 -0.5050 1.0301 -0.2373 19936TIP3 H216383 10.400 8.748 7.798 1.0852 -0.4913 -1.7221 19937TIP3 OH216384 10.272 8.855 1.729 -0.6395 0.2318 -0.3375 19937TIP3 H116385 10.181 8.861 1.699 -0.4808 -1.1313 -1.1595 19937TIP3 H216386 10.324 8.891 1.657 -0.3557 -1.7969 -1.2373 19938TIP3 OH216387 7.517 8.459 4.245 0.0576 -0.2141 0.1811 19938TIP3 H116388 7.497 8.543 4.287 -1.8034 0.0728 -1.1499 19938TIP3 H216389 7.439 8.405 4.260 -1.4309 0.3932 -3.9382 19939TIP3 OH216390 3.908 7.813 11.559 0.1201 -0.4131 -0.0240 19939TIP3 H116391 3.996 7.821 11.596 -0.1888 3.2837 0.2856 19939TIP3 H216392 3.849 7.826 11.634 -0.5380 2.2075 -0.8755 19940TIP3 OH216393 4.149 0.584 12.224 -0.1837 -0.0797 -0.4087 19940TIP3 H116394 4.203 0.622 12.153 -0.5235 0.9166 -0.1552 19940TIP3 H216395 4.203 0.594 12.302 -0.4489 0.2909 -0.2692 19941TIP3 OH216396 1.781 10.053 8.392 1.0421 -0.3718 0.2348 19941TIP3 H116397 1.792 10.070 8.298 -0.4619 -0.0575 0.0984 19941TIP3 H216398 1.824 10.127 8.434 1.3889 -0.3097 -0.2168 19942TIP3 OH216399 10.921 3.802 0.207 -0.5508 0.3911 0.1367 19942TIP3 H116400 10.947 3.717 0.171 -0.9011 0.1945 0.3417 19942TIP3 H216401 10.960 3.803 0.294 1.5668 1.4861 -0.7461 19943TIP3 OH216402 2.200 4.381 8.692 -0.2218 -0.5995 -0.3018 19943TIP3 H116403 2.251 4.301 8.701 -0.6163 -0.9061 -0.7021 19943TIP3 H216404 2.110 4.350 8.679 -0.5412 -0.0703 0.5578 19944TIP3 OH216405 11.810 0.661 3.231 0.1758 0.0481 0.0944 19944TIP3 H116406 11.792 0.723 3.302 -0.3758 -0.9005 0.8196 19944TIP3 H216407 11.858 0.590 3.274 -1.4076 -1.2283 -0.1366 19945TIP3 OH216408 8.616 2.983 9.940 -0.0369 -0.0934 -0.3443 19945TIP3 H116409 8.562 2.905 9.924 -0.5479 0.3420 -0.7560 19945TIP3 H216410 8.677 2.956 10.009 -0.0465 -0.9394 -0.6490 19946TIP3 OH216411 10.489 11.892 2.313 -0.0541 0.1504 -0.0350 19946TIP3 H116412 10.442 11.881 2.231 -1.8536 2.7946 0.5274 19946TIP3 H216413 10.556 11.958 2.295 -0.0578 0.2987 0.4588 19947TIP3 OH216414 8.392 2.224 2.223 0.4839 -0.1838 -0.5030 19947TIP3 H116415 8.441 2.261 2.296 1.0736 0.6226 -1.2897 19947TIP3 H216416 8.310 2.193 2.262 1.0429 -0.3123 0.5902 19948TIP3 OH216417 3.446 3.636 9.071 0.4547 0.1349 -0.1152 19948TIP3 H116418 3.532 3.597 9.063 0.8951 -0.0586 3.7599 19948TIP3 H216419 3.385 3.562 9.071 0.3851 0.1676 -1.2631 19949TIP3 OH216420 4.452 8.721 8.336 0.6036 -0.4239 -0.6555 19949TIP3 H116421 4.538 8.720 8.379 0.3250 1.7685 0.0547 19949TIP3 H216422 4.441 8.632 8.303 1.8135 -1.6145 1.8820 19950TIP3 OH216423 7.931 6.361 11.871 -0.5187 0.3563 -0.6719 19950TIP3 H116424 7.946 6.454 11.852 1.2487 0.3676 0.5095 19950TIP3 H216425 8.013 6.318 11.847 -0.6509 -0.6068 0.4982 19951TIP3 OH216426 1.007 6.555 8.970 -0.0821 0.4102 0.3486 19951TIP3 H116427 0.978 6.627 8.915 -0.1282 1.2912 1.5024 19951TIP3 H216428 0.975 6.576 9.057 -1.4419 -1.7754 0.4588 19952TIP3 OH216429 10.531 3.232 8.638 0.0406 -0.1011 0.1084 19952TIP3 H116430 10.495 3.212 8.552 -0.9559 2.0647 -0.0368 19952TIP3 H216431 10.491 3.167 8.697 -0.8425 -0.3335 -0.7227 19953TIP3 OH216432 5.322 11.106 1.647 0.3329 -0.2139 0.1582 19953TIP3 H116433 5.343 11.014 1.658 -0.6217 -0.3462 0.9645 19953TIP3 H216434 5.364 11.150 1.721 -0.7743 -0.2605 0.8290 19954TIP3 OH216435 5.687 6.077 10.593 -0.4990 -0.3588 -0.0960 19954TIP3 H116436 5.667 6.162 10.552 3.8081 0.8486 -0.1798 19954TIP3 H216437 5.707 6.019 10.519 -0.0724 -0.3939 0.0428 19955TIP3 OH216438 4.734 5.829 12.783 -0.2486 0.0287 0.3174 19955TIP3 H116439 4.781 5.908 12.757 -0.5220 0.9345 2.3892 19955TIP3 H216440 4.644 5.859 12.799 -1.0996 -1.2801 -1.5834 19956TIP3 OH216441 2.971 2.902 4.813 0.2006 0.1968 0.4020 19956TIP3 H116442 3.023 2.967 4.861 2.5570 -1.9792 1.0309 19956TIP3 H216443 2.987 2.922 4.721 0.1438 1.0294 0.5611 19957TIP3 OH216444 2.958 2.681 2.395 -0.7276 -0.3092 -0.1077 19957TIP3 H116445 2.978 2.598 2.439 -0.8040 -1.7498 -2.5594 19957TIP3 H216446 3.023 2.743 2.428 0.2983 -1.7478 0.6841 19958TIP3 OH216447 1.059 9.672 1.686 0.0717 -0.0708 0.4711 19958TIP3 H116448 1.064 9.747 1.626 -0.3160 -0.3193 0.1244 19958TIP3 H216449 1.053 9.596 1.629 2.1533 -0.5225 0.7950 19959TIP3 OH216450 10.240 5.309 4.267 0.0683 -0.1749 -0.2869 19959TIP3 H116451 10.235 5.394 4.222 -0.2510 -0.1397 -0.1808 19959TIP3 H216452 10.334 5.293 4.276 0.1804 -0.6634 -1.8981 19960TIP3 OH216453 3.178 11.353 12.730 0.4492 -0.4454 -0.1839 19960TIP3 H116454 3.212 11.279 12.679 -0.5485 -1.3841 0.4691 19960TIP3 H216455 3.203 11.334 12.820 -0.6775 -0.5130 0.1245 19961TIP3 OH216456 6.534 9.059 10.802 -0.2662 -0.7659 0.5399 19961TIP3 H116457 6.488 8.976 10.816 -0.6573 -0.4417 1.2022 19961TIP3 H216458 6.465 9.125 10.798 0.1390 -0.2333 1.8863 19962TIP3 OH216459 6.760 2.917 0.492 0.1507 0.1540 -0.3062 19962TIP3 H116460 6.688 2.940 0.433 -1.1557 0.4223 1.3254 19962TIP3 H216461 6.837 2.960 0.453 -0.9497 1.5884 -1.0137 19963TIP3 OH216462 6.591 4.496 11.812 0.2756 -0.5631 0.1590 19963TIP3 H116463 6.594 4.467 11.903 1.0292 -0.3625 0.2054 19963TIP3 H216464 6.620 4.587 11.814 0.4113 -0.5917 -0.2952 19964TIP3 OH216465 10.448 11.000 1.100 -0.0770 -0.4923 0.2508 19964TIP3 H116466 10.474 10.920 1.053 -0.3023 0.4436 -1.5356 19964TIP3 H216467 10.428 10.969 1.189 -0.2036 -2.4304 -0.3915 19965TIP3 OH216468 3.981 1.623 12.307 0.1202 0.0039 0.1049 19965TIP3 H116469 4.006 1.580 12.389 1.9173 1.0581 0.1678 19965TIP3 H216470 3.926 1.696 12.334 -1.2505 -1.0148 0.1543 19966TIP3 OH216471 9.711 1.236 1.900 -0.4856 -0.3391 -0.2922 19966TIP3 H116472 9.787 1.231 1.958 -1.5644 1.5892 1.4082 19966TIP3 H216473 9.671 1.149 1.906 0.0351 -0.5172 1.0461 19967TIP3 OH216474 5.706 6.557 1.712 -0.5181 -0.6529 -0.1686 19967TIP3 H116475 5.735 6.646 1.694 3.0179 -1.9135 -1.8444 19967TIP3 H216476 5.625 6.566 1.761 -1.2760 3.4295 -1.8171 19968TIP3 OH216477 1.724 11.339 3.918 0.1652 -0.3503 -0.0580 19968TIP3 H116478 1.690 11.287 3.991 0.2486 -0.7401 -0.2952 19968TIP3 H216479 1.767 11.414 3.960 -2.0392 0.8513 0.2319 19969TIP3 OH216480 1.247 8.802 2.313 0.0639 0.1346 -0.4191 19969TIP3 H116481 1.201 8.835 2.389 0.5834 0.3255 -0.1789 19969TIP3 H216482 1.317 8.747 2.348 1.2352 1.4007 -0.6677 19970TIP3 OH216483 11.854 11.447 9.220 0.0509 0.2043 0.2336 19970TIP3 H116484 11.921 11.483 9.278 0.0268 -2.4690 2.0994 19970TIP3 H216485 11.867 11.352 9.225 -3.2153 -0.3743 -0.1465 19971TIP3 OH216486 0.900 7.484 11.485 0.2086 -0.0670 -0.1491 19971TIP3 H116487 0.968 7.419 11.470 0.1457 0.3026 -2.2384 19971TIP3 H216488 0.927 7.560 11.434 -1.4136 0.3352 -0.4548 19972TIP3 OH216489 5.090 7.433 11.458 0.1473 -0.0634 0.1723 19972TIP3 H116490 5.092 7.525 11.431 -0.1777 -0.7234 -2.3522 19972TIP3 H216491 5.035 7.390 11.393 -0.2956 -1.9657 1.7044 19973TIP3 OH216492 8.882 6.361 0.798 -0.5148 -1.0972 0.1475 19973TIP3 H116493 8.897 6.450 0.832 -1.6561 -0.9301 0.2608 19973TIP3 H216494 8.924 6.361 0.712 -0.6964 -0.3719 0.0532 19974TIP3 OH216495 8.820 4.645 1.413 -0.0800 -0.2999 0.2131 19974TIP3 H116496 8.905 4.622 1.451 0.3819 0.2804 -0.4387 19974TIP3 H216497 8.841 4.707 1.344 -1.1324 0.7130 0.7627 19975TIP3 OH216498 7.571 3.624 11.846 0.0035 0.1320 0.2123 19975TIP3 H116499 7.599 3.559 11.911 -1.2883 -1.3772 -0.6722 19975TIP3 H216500 7.618 3.704 11.870 2.6335 -1.4317 0.5914 19976TIP3 OH216501 7.717 3.224 12.895 -0.3986 0.4609 -0.4691 19976TIP3 H116502 7.787 3.281 12.863 0.3503 -0.8419 -1.2295 19976TIP3 H216503 7.641 3.282 12.904 0.0952 1.3995 -2.0260 19977TIP3 OH216504 5.764 2.689 10.984 0.7689 -0.3886 -0.6758 19977TIP3 H116505 5.761 2.661 11.075 1.1693 -0.6197 -0.7329 19977TIP3 H216506 5.696 2.637 10.940 -0.1651 0.4754 -0.3156 19978TIP3 OH216507 7.924 10.934 1.385 0.0191 -0.2388 -0.2508 19978TIP3 H116508 7.896 11.005 1.328 -1.7940 -1.9826 -1.6961 19978TIP3 H216509 7.866 10.939 1.460 0.0958 -0.0224 -0.2046 19979TIP3 OH216510 1.227 3.390 9.311 0.5953 -0.5720 0.0554 19979TIP3 H116511 1.303 3.366 9.363 1.5711 1.0969 -0.5400 19979TIP3 H216512 1.215 3.484 9.328 0.5987 -0.0961 -2.2437 19980TIP3 OH216513 0.350 2.370 10.345 0.1187 0.0603 -0.4460 19980TIP3 H116514 0.394 2.351 10.428 0.4618 0.6957 -0.4771 19980TIP3 H216515 0.417 2.358 10.278 0.5010 1.8381 -0.4258 19981TIP3 OH216516 2.826 0.239 0.229 0.0777 0.1003 -0.6962 19981TIP3 H116517 2.747 0.274 0.270 1.0382 1.5874 -0.0428 19981TIP3 H216518 2.826 0.275 0.140 -2.0463 -3.1868 -2.2472 19982TIP3 OH216519 8.386 3.917 2.822 0.0044 0.0174 0.7249 19982TIP3 H116520 8.444 3.991 2.838 -0.4075 0.0995 1.8753 19982TIP3 H216521 8.374 3.917 2.727 1.0948 0.5894 0.5700 19983TIP3 OH216522 4.414 11.282 2.847 0.4640 0.0166 0.5106 19983TIP3 H116523 4.391 11.325 2.929 0.7686 1.2733 -0.0453 19983TIP3 H216524 4.408 11.188 2.867 0.2348 0.2990 1.8734 19984TIP3 OH216525 4.797 8.876 1.183 -0.0823 0.9822 0.1488 19984TIP3 H116526 4.844 8.944 1.133 -0.4278 -0.0809 -1.7338 19984TIP3 H216527 4.828 8.794 1.145 1.3814 -0.0642 3.3105 19985TIP3 OH216528 9.700 7.779 1.973 -0.4556 0.5394 -0.3749 19985TIP3 H116529 9.716 7.781 2.067 0.1747 1.5848 -0.4932 19985TIP3 H216530 9.763 7.715 1.939 -0.5008 0.3604 -0.1236 19986TIP3 OH216531 11.343 5.912 11.307 -0.2315 -0.9972 -0.0987 19986TIP3 H116532 11.271 5.855 11.335 0.3425 -2.2919 -1.1578 19986TIP3 H216533 11.419 5.855 11.304 0.5784 0.0589 -0.2685 19987TIP3 OH216534 0.486 11.435 9.519 -0.1978 -0.0267 0.0071 19987TIP3 H116535 0.403 11.389 9.533 -1.0421 1.8033 1.3215 19987TIP3 H216536 0.549 11.387 9.573 -1.3142 0.9224 2.3182 19988TIP3 OH216537 0.192 0.019 3.909 0.0644 -0.0565 -0.3179 19988TIP3 H116538 0.273 0.052 3.948 -0.0022 0.3617 -0.5279 19988TIP3 H216539 0.220 -0.059 3.859 0.2919 -0.0698 -0.1728 19989TIP3 OH216540 5.640 3.743 2.040 0.2853 0.2776 -0.2482 19989TIP3 H116541 5.626 3.746 2.134 -0.2694 -1.9601 -0.1846 19989TIP3 H216542 5.728 3.776 2.027 -0.1212 1.9049 0.8803 19990TIP3 OH216543 8.992 3.814 1.013 0.0973 -0.0758 -0.2096 19990TIP3 H116544 8.967 3.757 0.940 0.4202 -0.9569 0.3446 19990TIP3 H216545 9.076 3.778 1.043 0.5480 0.9949 -0.1443 19991TIP3 OH216546 8.852 0.251 9.251 -0.3256 -0.3927 -0.4750 19991TIP3 H116547 8.947 0.260 9.245 -0.0865 -1.1135 1.5047 19991TIP3 H216548 8.839 0.161 9.281 -1.7074 -0.6512 -1.7485 19992TIP3 OH216549 0.669 11.581 3.289 0.1806 0.1939 -0.0762 19992TIP3 H116550 0.738 11.515 3.291 -0.0262 -0.0490 -0.7405 19992TIP3 H216551 0.651 11.595 3.196 -1.7152 -0.8657 0.0714 19993TIP3 OH216552 0.992 5.828 10.823 0.3268 -0.5619 0.4914 19993TIP3 H116553 1.063 5.816 10.886 2.3105 1.9191 -1.0702 19993TIP3 H216554 1.036 5.855 10.742 -2.3996 1.7854 -0.3867 19994TIP3 OH216555 3.610 10.682 11.512 -0.1862 -0.4867 0.1567 19994TIP3 H116556 3.573 10.770 11.520 1.9069 0.3950 0.8393 19994TIP3 H216557 3.598 10.659 11.420 -1.8741 -0.0409 0.2293 19995TIP3 OH216558 5.667 9.046 12.803 -0.1795 -0.5367 0.7624 19995TIP3 H116559 5.746 9.100 12.802 0.9795 -2.1607 0.4160 19995TIP3 H216560 5.675 8.994 12.883 0.1682 -2.1608 -0.2791 19996TIP3 OH216561 5.684 9.264 1.770 0.6339 0.5855 -0.2102 19996TIP3 H116562 5.681 9.170 1.787 -0.8035 0.2728 -1.8445 19996TIP3 H216563 5.656 9.272 1.679 0.4053 2.6271 -0.0042 19997TIP3 OH216564 5.528 6.318 0.639 -0.7483 -0.4203 0.2033 19997TIP3 H116565 5.551 6.245 0.581 -1.0345 -1.0591 0.8633 19997TIP3 H216566 5.434 6.331 0.626 -0.8696 -0.7468 0.7014 19998TIP3 OH216567 11.712 6.581 2.862 -0.3514 -0.3407 0.4743 19998TIP3 H116568 11.792 6.531 2.876 -0.3799 -0.5312 -0.0301 19998TIP3 H216569 11.707 6.594 2.767 -1.1447 -0.7173 0.4504 19999TIP3 OH216570 5.468 11.718 10.230 0.1605 0.3400 0.1310 19999TIP3 H116571 5.477 11.804 10.271 -1.8827 0.9542 -0.5763 19999TIP3 H216572 5.375 11.696 10.241 0.5616 -1.6228 -0.0375 20000TIP3 OH216573 10.330 0.498 4.041 0.0442 -0.0842 0.6129 20000TIP3 H116574 10.252 0.488 3.987 -0.2600 1.1710 0.7879 20000TIP3 H216575 10.298 0.496 4.131 0.4499 -1.3635 0.7416 20001TIP3 OH216576 7.427 6.348 3.611 -0.2486 -0.2122 -0.0203 20001TIP3 H116577 7.471 6.273 3.570 -0.5858 -2.2137 2.9720 20001TIP3 H216578 7.457 6.347 3.702 -2.7378 1.3220 0.9112 20002TIP3 OH216579 7.820 5.941 4.905 0.8587 0.3566 -0.2762 20002TIP3 H116580 7.829 5.873 4.838 -0.6978 0.6013 -0.7785 20002TIP3 H216581 7.853 5.900 4.985 1.9049 -0.2470 -0.9952 20003TIP3 OH216582 3.470 6.651 9.828 -0.3056 0.3282 0.4555 20003TIP3 H116583 3.399 6.710 9.853 0.3573 1.2176 0.2746 20003TIP3 H216584 3.550 6.698 9.854 0.2745 0.0095 -0.7235 20004TIP3 OH216585 3.163 9.328 9.011 -0.5651 0.5720 -0.0935 20004TIP3 H116586 3.078 9.371 9.019 -0.4488 1.0851 -1.3316 20004TIP3 H216587 3.214 9.385 8.953 0.1062 -0.4805 -0.5839 20005TIP3 OH216588 11.785 7.336 11.548 0.2740 -1.3130 -0.3636 20005TIP3 H116589 11.700 7.345 11.504 -2.1697 -0.5857 3.9401 20005TIP3 H216590 11.763 7.302 11.635 4.3557 -0.4713 1.2060 20006TIP3 OH216591 8.545 6.502 9.111 0.0852 0.4608 -0.0801 20006TIP3 H116592 8.627 6.537 9.147 0.3502 0.2144 -0.4354 20006TIP3 H216593 8.489 6.491 9.187 -0.1839 2.1071 -0.0012 20007TIP3 OH216594 2.675 2.052 1.515 0.5764 -0.4457 -0.1986 20007TIP3 H116595 2.663 2.051 1.420 0.1218 -1.3876 -0.1373 20007TIP3 H216596 2.611 1.990 1.548 0.4696 0.1586 0.7645 20008TIP3 OH216597 1.855 7.525 0.924 -0.3288 -0.3042 0.3183 20008TIP3 H116598 1.923 7.521 0.991 -1.7332 -1.6832 1.7451 20008TIP3 H216599 1.819 7.613 0.931 -0.9247 -0.6388 1.9082 20009TIP3 OH216600 5.247 3.820 12.780 -0.2381 0.6836 0.7360 20009TIP3 H116601 5.187 3.793 12.710 -0.5973 -1.3246 1.7308 20009TIP3 H216602 5.190 3.854 12.849 -0.2683 -0.9991 1.5827 20010TIP3 OH216603 10.153 7.010 10.188 0.0601 -0.4792 0.1578 20010TIP3 H116604 10.083 6.979 10.245 -0.3261 0.7421 0.3619 20010TIP3 H216605 10.134 7.103 10.175 1.6389 -0.1360 0.2007 20011TIP3 OH216606 7.639 1.450 4.093 0.1723 0.1409 -0.3250 20011TIP3 H116607 7.681 1.473 4.177 0.7376 -1.2354 -0.2041 20011TIP3 H216608 7.680 1.509 4.029 -0.3151 1.2581 0.3611 20012TIP3 OH216609 4.420 7.796 10.312 -0.6093 -0.1524 0.2716 20012TIP3 H116610 4.446 7.797 10.220 -0.0450 -2.6950 0.3428 20012TIP3 H216611 4.494 7.833 10.359 -0.6123 0.4964 -0.2234 20013TIP3 OH216612 5.293 5.939 1.653 -0.1169 0.3604 0.1244 20013TIP3 H116613 5.340 6.015 1.687 -0.5283 1.1945 -1.1032 20013TIP3 H216614 5.201 5.955 1.676 -0.2281 0.3418 -0.2870 20014TIP3 OH216615 11.184 11.532 3.864 0.4440 -0.1436 0.3073 20014TIP3 H116616 11.255 11.581 3.905 0.1014 -1.1755 2.3077 20014TIP3 H216617 11.119 11.522 3.934 0.4173 -3.2273 -0.0217 20015TIP3 OH216618 8.945 5.912 2.212 0.5599 -0.1332 -0.0394 20015TIP3 H116619 8.886 5.892 2.139 0.7605 -2.0151 0.2575 20015TIP3 H216620 8.889 5.955 2.277 0.2687 1.0781 -1.0623 20016TIP3 OH216621 0.723 3.714 2.329 -0.5604 -0.4988 0.1008 20016TIP3 H116622 0.693 3.685 2.242 -0.4630 3.0733 -1.3034 20016TIP3 H216623 0.646 3.755 2.369 0.4598 2.2282 -0.4785 20017TIP3 OH216624 11.206 8.106 9.196 -0.1243 -0.6644 -0.3953 20017TIP3 H116625 11.231 8.149 9.114 0.8499 -0.9377 -0.2527 20017TIP3 H216626 11.274 8.130 9.258 0.0722 -1.8327 -0.1272 20018TIP3 OH216627 1.214 3.515 2.939 0.6563 -0.8431 -0.4037 20018TIP3 H116628 1.119 3.504 2.937 0.6367 -1.6896 1.7217 20018TIP3 H216629 1.240 3.519 2.847 -1.5165 0.3908 -1.0321 20019TIP3 OH216630 11.304 5.431 3.548 -0.1947 0.2513 0.5983 20019TIP3 H116631 11.320 5.339 3.567 1.0266 0.4941 0.8388 20019TIP3 H216632 11.377 5.477 3.588 -0.7598 1.3270 0.4367 20020TIP3 OH216633 11.226 1.753 0.688 -0.7399 0.0124 -0.2498 20020TIP3 H116634 11.310 1.729 0.649 -1.2401 -1.4656 -0.4456 20020TIP3 H216635 11.249 1.821 0.752 0.7395 -1.0202 0.3788 20021TIP3 OH216636 5.427 4.191 1.250 -0.3087 0.1405 0.4218 20021TIP3 H116637 5.516 4.214 1.277 0.1364 -1.5235 0.4695 20021TIP3 H216638 5.374 4.268 1.272 0.7213 0.3176 2.4755 20022TIP3 OH216639 8.038 9.977 3.682 0.2070 -0.3871 0.3000 20022TIP3 H116640 8.040 10.002 3.774 0.6889 0.2453 0.1242 20022TIP3 H216641 8.061 10.056 3.635 1.4191 -1.0583 -0.2901 20023TIP3 OH216642 1.831 1.901 12.278 0.2151 -0.7629 -0.0214 20023TIP3 H116643 1.778 1.870 12.205 -1.1976 -1.2739 1.1710 20023TIP3 H216644 1.839 1.995 12.263 1.2990 -1.0729 -1.6427 20024TIP3 OH216645 0.674 9.859 9.646 0.0355 -0.0791 0.0789 20024TIP3 H116646 0.728 9.784 9.670 0.4024 0.6639 1.6942 20024TIP3 H216647 0.596 9.851 9.701 -0.3248 0.2567 -0.3731 20025TIP3 OH216648 1.903 4.834 1.356 -0.3123 1.0226 -0.4117 20025TIP3 H116649 1.903 4.901 1.424 0.4545 -1.3544 2.1400 20025TIP3 H216650 1.811 4.808 1.348 -0.2446 0.1599 1.0869 20026TIP3 OH216651 9.816 1.678 0.842 0.2517 0.5222 1.0215 20026TIP3 H116652 9.789 1.591 0.813 0.5853 0.3826 1.1278 20026TIP3 H216653 9.850 1.665 0.930 0.6113 0.7004 0.9144 20027TIP3 OH216654 10.491 6.738 9.308 -0.1806 -0.5551 0.2839 20027TIP3 H116655 10.473 6.785 9.389 0.8009 -3.1509 2.1730 20027TIP3 H216656 10.408 6.736 9.262 -0.6438 1.4234 0.9457 20028TIP3 OH216657 11.233 9.754 9.393 -0.4351 0.0843 0.1542 20028TIP3 H116658 11.164 9.744 9.328 0.5738 -0.1662 -0.9099 20028TIP3 H216659 11.224 9.677 9.450 0.9877 -1.7964 -1.9759 20029TIP3 OH216660 3.984 2.176 1.310 0.0787 -0.4721 0.1481 20029TIP3 H116661 3.942 2.113 1.252 1.9390 -1.0368 -0.6309 20029TIP3 H216662 4.075 2.181 1.281 0.6050 0.6910 1.7871 20030TIP3 OH216663 2.275 4.288 7.752 0.1756 -0.1084 0.7626 20030TIP3 H116664 2.300 4.221 7.815 0.4114 -0.7739 -0.0177 20030TIP3 H216665 2.189 4.260 7.720 0.8712 -0.8052 -0.5695 20031TIP3 OH216666 1.096 8.824 11.454 0.5985 -0.0106 0.0793 20031TIP3 H116667 1.177 8.775 11.456 -0.1971 -1.3777 2.4568 20031TIP3 H216668 1.029 8.760 11.431 -0.0914 0.5745 0.3978 20032TIP3 OH216669 11.217 2.528 3.336 0.1750 -0.9327 0.0329 20032TIP3 H116670 11.216 2.443 3.379 0.6341 -0.5529 0.8185 20032TIP3 H216671 11.174 2.587 3.398 -0.4909 -0.6527 -0.6671 20033TIP3 OH216672 7.946 0.888 0.033 -0.3402 -0.1823 0.2439 20033TIP3 H116673 7.948 0.977 -0.001 2.3945 -0.4650 -0.5899 20033TIP3 H216674 7.989 0.894 0.118 -2.5530 -0.3310 1.4392 20034TIP3 OH216675 3.363 7.115 12.121 0.2885 0.7284 -0.3770 20034TIP3 H116676 3.350 7.021 12.130 0.3829 0.7755 0.3535 20034TIP3 H216677 3.274 7.151 12.121 0.2738 0.7319 0.6423 20035TIP3 OH216678 0.740 8.580 12.491 0.0585 0.1548 -0.0898 20035TIP3 H116679 0.724 8.664 12.449 -0.1937 -0.1721 -0.6530 20035TIP3 H216680 0.779 8.526 12.423 -0.8147 -0.5415 -0.0551 20036TIP3 OH216681 2.531 4.733 12.794 -0.8623 0.2316 0.3674 20036TIP3 H116682 2.505 4.724 12.702 -0.7305 1.0021 0.2540 20036TIP3 H216683 2.583 4.813 12.797 1.7256 -1.3474 0.5425 20037TIP3 OH216684 2.409 0.195 10.018 0.0059 -0.4915 -0.0974 20037TIP3 H116685 2.424 0.273 10.071 -1.1091 0.1690 -0.6959 20037TIP3 H216686 2.350 0.141 10.071 1.4232 -1.3380 0.6668 20038TIP3 OH216687 0.774 3.063 8.233 -0.5274 -0.1703 0.0592 20038TIP3 H116688 0.709 3.013 8.183 1.0349 -2.4053 0.1214 20038TIP3 H216689 0.845 3.080 8.170 -0.5887 1.1558 0.3176 20039TIP3 OH216690 8.511 2.248 8.606 0.0035 0.2217 0.0964 20039TIP3 H116691 8.496 2.209 8.692 -2.1127 -0.0344 -0.3147 20039TIP3 H216692 8.606 2.251 8.596 0.2710 -0.7182 1.9829 20040TIP3 OH216693 10.769 7.627 2.282 0.2623 0.2701 0.8163 20040TIP3 H116694 10.861 7.609 2.302 -0.1994 -0.8664 2.0518 20040TIP3 H216695 10.750 7.708 2.328 0.6999 0.6649 0.3231 20041TIP3 OH216696 1.643 8.611 10.116 -0.5719 0.7229 0.0870 20041TIP3 H116697 1.627 8.587 10.025 -1.1721 -1.2820 0.6576 20041TIP3 H216698 1.737 8.626 10.121 -0.4985 0.5964 -0.7986 20042TIP3 OH216699 9.336 10.174 0.656 -0.3013 -0.1327 0.1970 20042TIP3 H116700 9.333 10.232 0.579 -0.6518 0.9165 0.9758 20042TIP3 H216701 9.255 10.124 0.651 -1.0671 1.0104 0.6701 20043TIP3 OH216702 9.616 7.279 8.536 -0.1707 -0.1753 0.6906 20043TIP3 H116703 9.639 7.255 8.625 -1.5924 -1.1898 0.8074 20043TIP3 H216704 9.683 7.236 8.482 0.0614 -0.4561 1.1919 20044TIP3 OH216705 3.682 4.637 2.999 -0.2871 0.4216 -0.1171 20044TIP3 H116706 3.704 4.631 3.092 2.1191 -0.8557 -0.6870 20044TIP3 H216707 3.617 4.568 2.984 -0.1039 0.1180 0.4712 20045TIP3 OH216708 7.408 11.882 1.978 -0.1649 -0.2049 0.4731 20045TIP3 H116709 7.415 11.799 2.026 -2.0075 0.8089 2.6958 20045TIP3 H216710 7.444 11.947 2.038 0.5978 0.7414 -0.9513 20046TIP3 OH216711 9.967 5.528 3.365 -0.7089 -0.0188 -0.3158 20046TIP3 H116712 9.935 5.618 3.373 -1.9273 -0.4584 -0.1224 20046TIP3 H216713 10.005 5.524 3.277 0.1599 0.9209 -0.0056 20047TIP3 OH216714 10.489 0.250 0.161 -0.0387 0.0574 0.2092 20047TIP3 H116715 10.488 0.192 0.238 0.6712 0.6849 0.7135 20047TIP3 H216716 10.441 0.202 0.094 1.6020 -1.7043 0.1918 20048TIP3 OH216717 8.714 9.382 12.271 0.2261 -0.4977 -0.1816 20048TIP3 H116718 8.805 9.355 12.275 -0.2028 -2.0905 -0.5986 20048TIP3 H216719 8.710 9.461 12.326 1.7296 -0.7062 0.2686 20049TIP3 OH216720 5.183 3.836 2.597 -0.2474 0.6760 -0.1446 20049TIP3 H116721 5.147 3.768 2.541 0.1809 0.4025 -0.0913 20049TIP3 H216722 5.242 3.886 2.541 0.2088 0.3797 0.0651 20050TIP3 OH216723 6.724 2.574 11.579 -0.2360 0.0986 0.2412 20050TIP3 H116724 6.700 2.539 11.493 0.8045 1.0701 -0.4819 20050TIP3 H216725 6.773 2.654 11.559 -2.6005 2.0833 1.7843 20051TIP3 OH216726 3.863 2.118 2.077 -0.1183 -0.4592 0.2884 20051TIP3 H116727 3.818 2.050 2.028 -0.2203 -1.6964 2.0183 20051TIP3 H216728 3.867 2.085 2.167 0.6169 1.4291 1.0076 20052TIP3 OH216729 4.799 10.157 10.845 -0.2926 -0.1253 -0.7781 20052TIP3 H116730 4.822 10.249 10.853 2.3516 -0.8405 0.7461 20052TIP3 H216731 4.722 10.146 10.901 1.0617 0.6506 1.3341 20053TIP3 OH216732 8.744 7.736 11.499 0.8689 0.4584 0.6575 20053TIP3 H116733 8.783 7.803 11.556 1.8808 -0.7185 1.3752 20053TIP3 H216734 8.813 7.715 11.437 0.6942 -0.2134 0.6930 20054TIP3 OH216735 8.875 0.557 10.321 -0.2219 -0.6214 -0.2414 20054TIP3 H116736 8.799 0.521 10.367 -1.1952 -0.5181 -1.7137 20054TIP3 H216737 8.924 0.480 10.291 -0.6241 -0.7092 -0.6851 20055TIP3 OH216738 5.740 4.810 10.525 -0.0911 -0.2082 0.5010 20055TIP3 H116739 5.671 4.877 10.531 1.1534 1.1806 -0.0742 20055TIP3 H216740 5.781 4.811 10.612 0.5329 0.4713 0.2058 20056TIP3 OH216741 7.069 7.722 4.691 -0.4936 -0.2810 0.2459 20056TIP3 H116742 7.063 7.813 4.718 0.8288 -0.5178 1.4797 20056TIP3 H216743 7.155 7.693 4.723 -1.9622 -2.7177 2.3880 20057TIP3 OH216744 5.064 1.259 12.091 -0.3658 -0.0664 -0.3538 20057TIP3 H116745 4.974 1.238 12.064 -0.4507 0.1891 -0.2658 20057TIP3 H216746 5.118 1.223 12.020 -0.4569 -1.2776 0.1616 20058TIP3 OH216747 1.410 1.431 0.318 0.1548 -0.4724 0.7010 20058TIP3 H116748 1.482 1.370 0.301 -0.6331 -0.5695 -3.1477 20058TIP3 H216749 1.334 1.375 0.336 -0.3867 -0.7647 -2.0495 20059TIP3 OH216750 6.106 4.558 8.752 -0.1083 -0.2765 0.3883 20059TIP3 H116751 6.030 4.591 8.801 -0.4318 1.9048 -1.3906 20059TIP3 H216752 6.104 4.607 8.670 1.4700 -2.4230 -1.0390 20060TIP3 OH216753 6.199 1.029 11.819 0.1237 0.4673 -0.0529 20060TIP3 H116754 6.128 0.965 11.813 0.5032 -0.1576 1.5778 20060TIP3 H216755 6.157 1.109 11.851 0.0842 0.2251 0.5021 20061TIP3 OH216756 6.043 8.985 11.837 -0.0947 0.6681 -0.1502 20061TIP3 H116757 6.132 9.008 11.813 0.2673 -1.3054 -0.8582 20061TIP3 H216758 6.008 8.940 11.761 -0.7972 -0.8694 1.0184 20062TIP3 OH216759 7.903 9.931 9.216 -0.6936 0.0462 0.1868 20062TIP3 H116760 7.934 9.841 9.204 0.5552 0.6533 -1.5319 20062TIP3 H216761 7.982 9.983 9.225 -1.2523 1.3385 -1.7879 20063TIP3 OH216762 11.526 0.013 3.898 0.3864 0.6537 0.0341 20063TIP3 H116763 11.522 0.071 3.974 0.0608 -0.2186 0.7033 20063TIP3 H216764 11.555 -0.071 3.934 -2.2077 -0.4951 -0.3608 20064TIP3 OH216765 8.747 2.393 9.592 -0.8826 0.2322 -0.2228 20064TIP3 H116766 8.708 2.319 9.640 -0.2913 -0.2801 -0.5176 20064TIP3 H216767 8.689 2.467 9.612 -1.9407 -0.4816 -0.5524 20065TIP3 OH216768 10.387 10.156 11.657 -0.4669 0.4698 -0.4297 20065TIP3 H116769 10.367 10.147 11.750 1.5916 0.8178 0.1061 20065TIP3 H216770 10.462 10.099 11.643 -0.3656 0.8917 -1.7361 20066TIP3 OH216771 4.655 2.271 10.572 0.1453 0.2885 0.3853 20066TIP3 H116772 4.692 2.359 10.567 -0.8929 0.7199 -0.3982 20066TIP3 H216773 4.729 2.212 10.560 0.6320 1.1019 -0.7607 20067TIP3 OH216774 7.849 1.654 9.879 -0.1870 -0.4960 -0.3932 20067TIP3 H116775 7.923 1.602 9.910 0.7606 -0.4207 -2.3935 20067TIP3 H216776 7.786 1.590 9.847 0.9629 -0.5008 -2.8197 20068TIP3 OH216777 10.035 8.703 8.942 -0.4194 0.0898 0.3972 20068TIP3 H116778 9.996 8.616 8.932 2.2547 -0.9346 -2.8515 20068TIP3 H216779 10.129 8.687 8.951 0.0531 2.6293 0.7491 20069TIP3 OH216780 1.709 2.320 4.143 -0.1541 0.4669 0.1856 20069TIP3 H116781 1.660 2.298 4.222 0.4960 -0.0383 0.4619 20069TIP3 H216782 1.643 2.328 4.075 -0.9038 2.4784 1.0773 20070TIP3 OH216783 3.131 9.187 10.431 0.2265 0.3113 0.0111 20070TIP3 H116784 3.153 9.254 10.496 0.6783 1.1079 -0.9350 20070TIP3 H216785 3.177 9.215 10.351 -0.5708 -0.4718 -0.7442 20071TIP3 OH216786 10.283 0.061 11.034 -0.4711 0.2873 -0.4920 20071TIP3 H116787 10.358 0.089 10.981 0.1324 0.1220 0.2465 20071TIP3 H216788 10.207 0.101 10.992 0.3771 3.6966 0.8478 20072TIP3 OH216789 10.643 0.796 10.419 -0.0192 0.1958 -0.0396 20072TIP3 H116790 10.552 0.767 10.421 -0.0284 0.2249 -0.0156 20072TIP3 H216791 10.642 0.875 10.365 -0.0038 0.1824 -0.0592 20073TIP3 OH216792 7.906 6.635 11.889 -0.3284 -0.1144 -0.1958 20073TIP3 H116793 7.974 6.683 11.842 -0.7598 1.1499 0.4487 20073TIP3 H216794 7.944 6.617 11.975 -1.1062 1.3649 0.4781 20074TIP3 OH216795 7.425 7.927 3.243 0.0719 -0.0524 -0.1994 20074TIP3 H116796 7.450 7.881 3.323 0.6407 -1.3513 -1.0834 20074TIP3 H216797 7.366 7.997 3.272 0.6589 -0.1791 1.3912 20075TIP3 OH216798 2.099 3.446 10.355 -1.2420 -0.2331 -0.2951 20075TIP3 H116799 2.031 3.386 10.384 -0.7871 -0.5731 0.0863 20075TIP3 H216800 2.130 3.411 10.272 -0.4199 -1.0012 0.3085 20076TIP3 OH216801 11.068 1.607 10.793 -0.6083 -0.0218 -0.0396 20076TIP3 H116802 11.144 1.598 10.850 -0.5617 2.3220 0.3897 20076TIP3 H216803 11.103 1.600 10.704 -0.0774 -0.1089 0.1759 20077TIP3 OH216804 1.431 9.966 3.758 0.0542 -0.4591 -0.4066 20077TIP3 H116805 1.455 9.923 3.675 -0.0173 0.0251 -0.6854 20077TIP3 H216806 1.394 9.896 3.811 0.5465 -0.8757 -0.6044 20078TIP3 OH216807 10.706 9.440 7.882 0.0669 0.4843 -0.3341 20078TIP3 H116808 10.783 9.496 7.892 0.2692 0.6134 -2.2669 20078TIP3 H216809 10.735 9.369 7.824 -1.5059 1.1142 -1.9996 20079TIP3 OH216810 7.077 1.904 3.519 0.3807 -0.5113 -0.4677 20079TIP3 H116811 7.065 1.811 3.498 0.8793 -1.0070 1.3285 20079TIP3 H216812 7.090 1.906 3.613 -3.0334 1.7120 0.1386 20080TIP3 OH216813 2.586 8.330 11.894 0.4125 0.2133 -0.0603 20080TIP3 H116814 2.573 8.343 11.800 -1.1146 1.6408 0.3123 20080TIP3 H216815 2.659 8.389 11.917 1.8165 -1.2449 -0.5660 20081TIP3 OH216816 4.841 5.665 0.038 -0.4576 -0.1423 -0.1111 20081TIP3 H116817 4.809 5.717 -0.035 0.7393 -1.3754 -1.5897 20081TIP3 H216818 4.814 5.575 0.017 0.4698 -0.6117 0.6064 20082TIP3 OH216819 7.772 10.940 12.832 -0.0837 0.3849 -0.1461 20082TIP3 H116820 7.859 10.912 12.801 -0.8202 -0.3266 -1.6960 20082TIP3 H216821 7.753 10.881 12.905 -0.9234 -2.3070 -2.3493 20083TIP3 OH216822 10.890 1.613 8.573 -0.3132 0.1161 0.2311 20083TIP3 H116823 10.893 1.680 8.505 0.8301 1.5405 1.6437 20083TIP3 H216824 10.836 1.651 8.643 -3.4377 -2.1985 -0.6538 20084TIP3 OH216825 5.778 1.325 10.832 0.2255 -0.6194 0.1784 20084TIP3 H116826 5.684 1.331 10.847 0.1705 0.4416 -0.5293 20084TIP3 H216827 5.811 1.277 10.909 -0.7598 -0.1776 0.8998 20085TIP3 OH216828 2.871 8.709 2.497 -0.0298 0.3409 0.4170 20085TIP3 H116829 2.820 8.644 2.448 0.0041 0.4813 0.1918 20085TIP3 H216830 2.832 8.793 2.471 0.3674 0.4531 0.1862 20086TIP3 OH216831 11.784 1.193 12.800 0.3682 0.1019 -0.1755 20086TIP3 H116832 11.798 1.234 12.886 1.8006 -1.4429 0.3879 20086TIP3 H216833 11.698 1.151 12.808 -0.7290 2.1675 -0.4682 20087TIP3 OH216834 5.241 2.018 11.687 -0.1049 0.3549 -0.4159 20087TIP3 H116835 5.252 2.111 11.707 -0.2731 0.3337 -0.2230 20087TIP3 H216836 5.313 1.975 11.733 0.1979 0.4294 -0.8165 20088TIP3 OH216837 5.432 6.285 9.802 -0.2468 -0.1309 -0.5392 20088TIP3 H116838 5.442 6.331 9.718 -0.3439 -0.5044 -0.7567 20088TIP3 H216839 5.373 6.213 9.782 -1.1067 0.3833 0.0823 20089TIP3 OH216840 10.713 5.291 0.554 -0.1177 0.0159 -0.3120 20089TIP3 H116841 10.780 5.344 0.510 0.1966 -0.0622 0.0710 20089TIP3 H216842 10.726 5.203 0.518 -0.4421 0.1320 -0.7229 20090TIP3 OH216843 2.058 10.221 2.714 -0.7515 -0.0389 0.4443 20090TIP3 H116844 2.051 10.125 2.710 -0.6106 -0.0519 0.5049 20090TIP3 H216845 2.150 10.239 2.697 -0.2516 -0.0546 2.7341 20091TIP3 OH216846 5.888 7.076 10.917 0.0975 0.1267 -0.2939 20091TIP3 H116847 5.976 7.083 10.881 -0.5870 -1.3094 -2.4467 20091TIP3 H216848 5.878 6.983 10.938 -1.7677 -0.2871 -2.6398 20092TIP3 OH216849 5.155 11.787 11.846 0.4680 -0.0782 0.1730 20092TIP3 H116850 5.101 11.707 11.849 -1.5303 1.2232 2.0175 20092TIP3 H216851 5.185 11.798 11.936 -0.0309 1.6958 0.1430 20093TIP3 OH216852 6.571 5.741 3.695 0.1471 0.0100 -0.1052 20093TIP3 H116853 6.631 5.670 3.718 1.6776 1.0209 -0.7778 20093TIP3 H216854 6.532 5.713 3.612 1.2981 0.2266 -0.7525 20094TIP3 OH216855 3.709 4.027 10.148 0.8534 0.0034 -0.0992 20094TIP3 H116856 3.722 3.973 10.225 0.7498 -0.6222 -0.5129 20094TIP3 H216857 3.642 4.090 10.173 -2.9083 -3.1976 -1.1008 20095TIP3 OH216858 0.731 3.065 8.590 -0.0176 -0.3414 0.2276 20095TIP3 H116859 0.658 3.079 8.651 0.7745 2.1180 0.7102 20095TIP3 H216860 0.689 3.050 8.505 -1.0893 -0.3058 0.7357 20096TIP3 OH216861 9.487 8.463 2.399 0.4919 0.1636 -0.2558 20096TIP3 H116862 9.529 8.523 2.460 -1.2209 2.9862 -1.6744 20096TIP3 H216863 9.406 8.437 2.444 1.4203 -1.5630 0.5320 20097TIP3 OH216864 11.213 2.209 0.891 0.2168 0.3379 -1.0933 20097TIP3 H116865 11.247 2.188 0.978 -0.5005 0.7053 -0.7099 20097TIP3 H216866 11.224 2.303 0.883 0.8092 0.2259 -1.6417 20098TIP3 OH216867 5.150 5.957 8.816 -0.2572 -0.1345 0.5166 20098TIP3 H116868 5.149 6.040 8.769 -0.7251 -1.1394 -1.3285 20098TIP3 H216869 5.068 5.956 8.865 0.1536 0.8463 1.2641 20099TIP3 OH216870 4.637 2.693 0.309 -0.1529 0.1606 0.1165 20099TIP3 H116871 4.702 2.713 0.377 0.7820 1.3523 -1.0644 20099TIP3 H216872 4.590 2.775 0.296 -0.3062 -0.0462 -0.6700 20100TIP3 OH216873 5.012 7.245 12.798 0.1149 0.1296 0.2645 20100TIP3 H116874 5.063 7.241 12.879 -0.7531 0.1894 0.8363 20100TIP3 H216875 4.942 7.182 12.811 -0.8807 1.1717 0.1763 20101TIP3 OH216876 2.720 4.750 11.307 0.1362 0.1130 0.3680 20101TIP3 H116877 2.760 4.697 11.238 -0.8107 0.4451 -0.4676 20101TIP3 H216878 2.744 4.840 11.285 0.9973 0.1193 1.2792 20102TIP3 OH216879 1.630 8.228 0.213 0.2829 -0.2348 -0.1190 20102TIP3 H116880 1.586 8.153 0.172 0.6889 -0.5478 0.0023 20102TIP3 H216881 1.568 8.300 0.205 -0.2266 -0.6528 0.0007 20103TIP3 OH216882 6.555 5.321 9.750 -0.3609 -0.0775 -0.6398 20103TIP3 H116883 6.569 5.298 9.659 -2.0169 -3.9385 -0.0934 20103TIP3 H216884 6.606 5.257 9.800 -1.1655 0.5912 1.1460 20104TIP3 OH216885 7.089 9.899 11.617 -0.4543 0.2912 0.5362 20104TIP3 H116886 7.134 9.983 11.623 3.4632 -1.6539 2.0141 20104TIP3 H216887 7.130 9.855 11.543 -0.4361 -1.2729 1.4243 20105TIP3 OH216888 1.637 0.660 3.352 0.0111 0.0514 0.0527 20105TIP3 H116889 1.729 0.642 3.331 0.6124 1.0085 1.7091 20105TIP3 H216890 1.639 0.743 3.399 -1.8335 0.5906 -0.7242 20106TIP3 OH216891 8.815 2.115 9.479 -0.5353 -0.0161 -0.1790 20106TIP3 H116892 8.812 2.210 9.469 -0.7408 0.0300 0.2720 20106TIP3 H216893 8.762 2.098 9.556 -0.2481 -0.4749 -0.0797 20107TIP3 OH216894 3.379 4.640 2.494 0.0615 0.4021 0.0562 20107TIP3 H116895 3.443 4.597 2.550 0.9691 -0.6242 -1.6697 20107TIP3 H216896 3.295 4.626 2.537 0.4459 -2.3483 0.0659 20108TIP3 OH216897 8.452 7.467 12.941 0.1933 0.5490 -0.0817 20108TIP3 H116898 8.498 7.463 12.857 0.9826 -0.7099 0.3860 20108TIP3 H216899 8.490 7.396 12.993 -1.1802 0.4857 0.8928 20109TIP3 OH216900 2.239 2.681 9.955 -0.6228 0.0651 0.2604 20109TIP3 H116901 2.273 2.627 9.884 -0.3572 -1.5092 1.5088 20109TIP3 H216902 2.310 2.684 10.019 -0.9532 1.2036 0.6056 20110TIP3 OH216903 10.163 5.890 4.160 0.6027 -0.1531 -0.0413 20110TIP3 H116904 10.077 5.898 4.201 -0.2749 -0.7109 -1.6755 20110TIP3 H216905 10.225 5.894 4.233 -0.7192 1.4490 1.0639 20111TIP3 OH216906 1.622 3.375 8.651 0.3895 0.0953 -0.2296 20111TIP3 H116907 1.632 3.469 8.661 0.4567 0.1369 -0.6484 20111TIP3 H216908 1.549 3.352 8.709 1.1022 0.2181 0.7360 20112TIP3 OH216909 11.224 4.823 4.429 0.2727 0.0060 -0.3189 20112TIP3 H116910 11.174 4.752 4.469 1.5278 -1.3823 -1.1000 20112TIP3 H216911 11.161 4.867 4.371 -0.6106 -0.2448 0.4308 20113TIP3 OH216912 9.603 11.337 0.581 0.2191 -0.2875 -0.0875 20113TIP3 H116913 9.557 11.358 0.499 0.6525 2.5272 0.2906 20113TIP3 H216914 9.543 11.366 0.650 0.5207 -1.1745 0.5505 20114TIP3 OH216915 6.596 6.439 3.188 -0.2007 -1.0022 -0.3765 20114TIP3 H116916 6.520 6.446 3.244 0.7140 -0.1867 0.8096 20114TIP3 H216917 6.610 6.345 3.178 -1.3989 -1.1630 -0.6987 20115TIP3 OH216918 10.885 9.708 8.392 0.1872 0.0681 0.0664 20115TIP3 H116919 10.906 9.704 8.298 -1.0772 -0.7481 -0.2051 20115TIP3 H216920 10.956 9.659 8.434 -0.2044 -1.1514 -0.6561 20116TIP3 OH216921 8.025 11.771 8.678 -0.2058 -0.2282 -0.2578 20116TIP3 H116922 7.963 11.731 8.739 0.2079 -1.2918 -0.5010 20116TIP3 H216923 7.971 11.797 8.603 -0.8608 1.9076 0.8855 20117TIP3 OH216924 8.042 0.930 1.101 0.0218 0.3497 -0.4112 20117TIP3 H116925 8.084 0.905 1.018 0.2883 -2.0077 0.3564 20117TIP3 H216926 8.111 0.922 1.166 -0.8680 -0.6183 0.4375 20118TIP3 OH216927 8.110 10.092 9.829 0.4718 -0.4038 -0.5735 20118TIP3 H116928 8.085 10.056 9.914 -0.2048 -1.1196 -1.0639 20118TIP3 H216929 8.156 10.173 9.850 1.5525 -1.2577 0.5419 20119TIP3 OH216930 3.438 1.198 8.747 0.4600 -0.0436 1.1204 20119TIP3 H116931 3.422 1.115 8.792 0.6367 -0.4990 0.3608 20119TIP3 H216932 3.392 1.263 8.800 -0.2928 -0.7278 1.3221 20120TIP3 OH216933 0.958 2.393 1.932 -0.2610 -0.0122 0.2689 20120TIP3 H116934 0.867 2.377 1.906 -0.2757 -0.0462 0.3404 20120TIP3 H216935 0.988 2.309 1.966 -0.0776 -0.1057 -0.1218 20121TIP3 OH216936 8.476 3.568 9.747 -0.6032 -0.0885 -0.2029 20121TIP3 H116937 8.466 3.474 9.731 2.2996 -0.5446 0.1599 20121TIP3 H216938 8.475 3.607 9.659 -0.7453 -0.5791 -0.4265 20122TIP3 OH216939 0.179 2.410 10.952 -0.1759 -0.5061 0.0336 20122TIP3 H116940 0.218 2.340 10.899 0.5219 -0.2164 0.1578 20122TIP3 H216941 0.100 2.371 10.989 0.1044 -1.1655 -0.0564 20123TIP3 OH216942 0.733 11.632 0.179 -0.2629 0.3911 0.3463 20123TIP3 H116943 0.681 11.607 0.256 0.2376 0.7521 0.8037 20123TIP3 H216944 0.813 11.580 0.187 0.2837 1.2726 0.6865 20124TIP3 OH216945 8.373 8.207 12.130 -0.5066 -0.2386 -0.4063 20124TIP3 H116946 8.307 8.194 12.061 -1.5366 -0.7843 0.6405 20124TIP3 H216947 8.336 8.276 12.186 -1.2474 -1.9628 1.3600 20125TIP3 OH216948 1.522 2.236 10.014 0.6149 -0.0571 -0.2482 20125TIP3 H116949 1.519 2.158 9.959 -0.2029 0.7102 -1.3491 20125TIP3 H216950 1.526 2.309 9.951 0.7039 0.8119 0.7376 20126TIP3 OH216951 7.112 4.406 2.678 -0.2444 0.0910 -0.4128 20126TIP3 H116952 7.112 4.315 2.708 -3.1295 0.3122 0.5673 20126TIP3 H216953 7.198 4.417 2.636 0.3746 -2.9237 -0.2108 20127TIP3 OH216954 2.683 0.961 11.031 0.3039 0.0094 -0.1434 20127TIP3 H116955 2.746 1.032 11.020 0.6441 -0.2458 0.1509 20127TIP3 H216956 2.623 0.992 11.099 -0.9025 0.9558 -1.5783 20128TIP3 OH216957 0.996 4.412 3.495 0.1630 0.6078 -0.4661 20128TIP3 H116958 1.037 4.406 3.581 -3.2744 1.3424 1.4112 20128TIP3 H216959 0.975 4.505 3.485 -1.0479 0.2681 -1.2607 20129TIP3 OH216960 11.507 11.574 1.272 -0.2512 0.3056 0.5111 20129TIP3 H116961 11.544 11.486 1.284 0.0063 0.5435 1.6108 20129TIP3 H216962 11.583 11.630 1.257 -0.1993 0.6476 1.8642 20130TIP3 OH216963 1.367 1.392 3.527 0.4579 0.1542 0.6951 20130TIP3 H116964 1.429 1.327 3.561 0.6346 0.0729 0.2280 20130TIP3 H216965 1.290 1.383 3.583 -0.0049 -1.3275 -0.1028 20131TIP3 OH216966 0.237 11.943 2.887 -0.0211 -0.0027 -0.0260 20131TIP3 H116967 0.220 11.855 2.920 1.3084 0.4443 1.9621 20131TIP3 H216968 0.332 11.951 2.885 -0.1002 1.0871 -1.0770 20132TIP3 OH216969 7.817 9.062 1.273 -0.7770 0.4452 0.5669 20132TIP3 H116970 7.905 9.023 1.273 -0.7589 0.4829 -0.0497 20132TIP3 H216971 7.758 8.989 1.292 -0.7362 0.1183 -0.4799 20133TIP3 OH216972 10.995 8.719 12.128 0.1835 0.9743 -0.3040 20133TIP3 H116973 10.947 8.793 12.090 0.2483 0.8560 -0.6206 20133TIP3 H216974 11.072 8.710 12.072 -0.8309 -0.6273 -1.5140 20134TIP3 OH216975 1.657 5.210 1.233 -0.2894 0.5537 0.2660 20134TIP3 H116976 1.743 5.183 1.201 -1.4669 -0.3090 -2.5143 20134TIP3 H216977 1.616 5.129 1.265 -0.5186 0.7326 0.4348 20135TIP3 OH216978 1.780 4.883 3.089 0.0206 0.0421 0.2517 20135TIP3 H116979 1.809 4.974 3.093 -0.8647 0.3491 -0.0464 20135TIP3 H216980 1.851 4.833 3.129 1.0051 0.7527 -0.5409 20136TIP3 OH216981 1.021 9.472 1.482 -0.2701 0.1954 0.4342 20136TIP3 H116982 0.980 9.497 1.399 -0.1788 1.5100 0.7671 20136TIP3 H216983 1.058 9.385 1.465 0.5577 0.8255 -1.2024 20137TIP3 OH216984 1.962 7.741 2.720 0.1019 -0.6043 0.5100 20137TIP3 H116985 2.001 7.826 2.696 -1.1757 -0.7083 -2.3214 20137TIP3 H216986 1.981 7.684 2.646 -2.1697 -1.7352 0.7115 20138TIP3 OH216987 9.828 5.789 11.817 0.0181 -0.3395 0.3383 20138TIP3 H116988 9.763 5.841 11.864 -0.0647 2.2981 -2.3787 20138TIP3 H216989 9.907 5.844 11.816 0.8873 -1.5581 -0.1295 20139TIP3 OH216990 11.590 8.441 8.295 0.4708 0.1643 0.2159 20139TIP3 H116991 11.626 8.475 8.214 -0.6308 -0.3602 -0.5207 20139TIP3 H216992 11.651 8.469 8.363 1.3944 0.6247 -0.7887 20140TIP3 OH216993 7.883 6.558 2.955 -0.2510 0.5555 0.4998 20140TIP3 H116994 7.940 6.636 2.959 1.7363 -0.8638 1.5874 20140TIP3 H216995 7.888 6.529 2.864 0.8700 0.4164 0.5924 20141TIP3 OH216996 4.822 9.801 5.172 -0.2237 -0.3017 -0.0353 20141TIP3 H116997 4.855 9.836 5.089 -0.5658 0.2399 0.0499 20141TIP3 H216998 4.886 9.736 5.198 0.6725 0.5923 0.0352 20142TIP3 OH216999 11.869 7.973 11.545 0.2337 0.2481 -0.0958 20142TIP3 H117000 11.814 8.043 11.511 0.3868 -0.0202 -0.9337 20142TIP3 H217001 11.809 7.900 11.560 0.5575 -0.8103 -3.0973 20143TIP3 OH217002 6.905 11.602 3.459 -0.4652 0.2213 0.1197 20143TIP3 H117003 6.876 11.681 3.413 -0.0231 -0.2036 -0.9120 20143TIP3 H217004 6.824 11.556 3.482 -0.7050 0.6828 0.2024 20144TIP3 OH217005 5.749 7.330 3.031 0.0165 0.3413 0.8700 20144TIP3 H117006 5.686 7.259 3.041 0.5470 0.0611 2.5531 20144TIP3 H217007 5.825 7.302 3.082 1.1318 1.1224 -0.2799 20145TIP3 OH217008 9.248 2.479 0.143 0.1789 0.5991 0.1062 20145TIP3 H117009 9.165 2.509 0.106 -0.1745 1.8239 1.7986 20145TIP3 H217010 9.235 2.385 0.156 -0.1515 0.3789 -1.5880 20146TIP3 OH217011 2.962 0.988 3.159 -0.3028 0.7215 0.8582 20146TIP3 H117012 3.011 1.062 3.123 2.0905 -1.1862 -0.1297 20146TIP3 H217013 2.916 1.024 3.235 -0.8528 3.6049 -0.7064 20147TIP3 OH217014 2.079 4.109 12.144 -0.7653 -0.4402 -1.0236 20147TIP3 H117015 2.138 4.176 12.111 0.2446 -0.0989 1.2724 20147TIP3 H217016 2.132 4.029 12.148 -0.6718 -0.3425 0.1929 20148TIP3 OH217017 3.290 6.504 9.111 0.1692 -0.3303 -0.2420 20148TIP3 H117018 3.257 6.585 9.073 -0.2671 -0.6796 -0.6137 20148TIP3 H217019 3.312 6.527 9.202 0.3667 0.2809 -0.4438 20149TIP3 OH217020 0.873 8.017 9.412 -0.0168 0.4695 0.4176 20149TIP3 H117021 0.801 7.992 9.354 -0.5082 0.1167 1.1556 20149TIP3 H217022 0.833 8.080 9.473 -0.0299 -0.6504 1.5994 20150TIP3 OH217023 5.997 2.492 1.513 -0.3401 -0.7154 0.1888 20150TIP3 H117024 6.037 2.502 1.427 1.0634 -1.2336 0.7433 20150TIP3 H217025 5.968 2.580 1.538 1.1323 -0.1793 0.0609 20151TIP3 OH217026 8.035 1.199 10.905 0.1868 0.7825 -0.0124 20151TIP3 H117027 8.106 1.144 10.874 -0.8092 -1.0579 0.7756 20151TIP3 H217028 8.022 1.265 10.836 0.8989 -0.4634 -1.3735 20152TIP3 OH217029 9.309 5.133 9.077 0.0560 0.2767 0.3684 20152TIP3 H117030 9.373 5.152 9.008 -0.2121 -0.3735 -0.0552 20152TIP3 H217031 9.324 5.042 9.100 -0.9536 0.0115 0.0246 20153TIP3 OH217032 9.205 0.102 10.127 0.4120 -0.5372 0.3834 20153TIP3 H117033 9.223 0.114 10.220 -0.5060 -1.4314 0.6958 20153TIP3 H217034 9.206 0.007 10.115 0.9701 -0.4203 -0.6220 20154TIP3 OH217035 2.487 0.336 10.690 -0.3216 0.2123 0.3553 20154TIP3 H117036 2.501 0.247 10.720 0.4234 0.7702 1.7715 20154TIP3 H217037 2.405 0.333 10.640 -2.5777 -0.5422 3.7387 20155TIP3 OH217038 6.181 10.287 9.828 1.1927 0.2266 0.1289 20155TIP3 H117039 6.110 10.247 9.878 -1.1479 1.8806 -1.6917 20155TIP3 H217040 6.206 10.364 9.880 1.3910 -0.1220 0.5597 20156TIP3 OH217041 8.390 3.037 3.805 0.5508 -0.6673 0.6824 20156TIP3 H117042 8.329 3.105 3.834 0.7293 -0.7968 1.3880 20156TIP3 H217043 8.340 2.956 3.814 0.4856 -0.6743 0.2643 20157TIP3 OH217044 3.670 10.939 2.204 -0.5709 -0.0359 0.2279 20157TIP3 H117045 3.612 10.973 2.136 -1.4156 -0.8280 0.5260 20157TIP3 H217046 3.649 10.990 2.282 -1.1221 -0.5425 0.4201 20158TIP3 OH217047 1.418 10.792 12.330 -0.0695 0.4247 0.3555 20158TIP3 H117048 1.363 10.817 12.255 0.6046 -1.1985 -0.7503 20158TIP3 H217049 1.379 10.710 12.361 1.0311 -0.1459 0.2786 20159TIP3 OH217050 9.828 5.141 10.686 0.2802 0.0053 -0.1424 20159TIP3 H117051 9.882 5.132 10.765 0.3565 -0.4480 -0.2381 20159TIP3 H217052 9.883 5.105 10.616 0.5956 1.2937 -0.5826 20160TIP3 OH217053 9.587 11.284 0.918 0.4635 0.2372 0.2413 20160TIP3 H117054 9.552 11.371 0.895 0.8895 0.7911 1.5658 20160TIP3 H217055 9.601 11.289 1.013 1.8752 -0.7856 0.1083 20161TIP3 OH217056 10.674 6.491 0.311 -0.3891 -0.1619 -0.0750 20161TIP3 H117057 10.635 6.459 0.229 -2.5940 -0.0921 0.8594 20161TIP3 H217058 10.733 6.422 0.339 -2.4426 -1.9329 0.1466 20162TIP3 OH217059 3.866 9.318 2.087 -0.1477 -0.0912 0.8143 20162TIP3 H117060 3.902 9.365 2.162 1.6183 -1.8307 1.1369 20162TIP3 H217061 3.896 9.367 2.011 -0.0407 0.4370 1.1927 20163TIP3 OH217062 1.515 1.281 4.192 -0.5761 0.2562 0.0083 20163TIP3 H117063 1.537 1.356 4.247 0.9509 1.0828 -1.6211 20163TIP3 H217064 1.449 1.234 4.241 -2.0891 3.0129 0.8321 20164TIP3 OH217065 5.659 8.737 4.502 -0.8303 0.0122 -0.1934 20164TIP3 H117066 5.622 8.666 4.450 -1.0470 0.1944 -0.2919 20164TIP3 H217067 5.587 8.766 4.558 -0.3834 -0.7028 0.7819 20165TIP3 OH217068 11.090 6.549 2.413 -0.1276 -0.2347 -0.1082 20165TIP3 H117069 11.019 6.570 2.353 0.4987 -1.1116 -1.2077 20165TIP3 H217070 11.060 6.579 2.498 -1.1896 0.7313 -0.8011 20166TIP3 OH217071 5.919 2.870 9.990 -0.1934 -0.1972 -0.2611 20166TIP3 H117072 5.921 2.932 9.917 -1.0226 -1.2321 -1.1898 20166TIP3 H217073 6.011 2.845 10.002 0.0866 0.7853 -0.2050 20167TIP3 OH217074 8.298 5.340 9.686 -0.0344 -0.4433 -0.0808 20167TIP3 H117075 8.264 5.359 9.773 0.2916 0.0746 -0.0641 20167TIP3 H217076 8.219 5.338 9.630 -0.1336 0.4720 0.0096 20168TIP3 OH217077 6.796 11.925 8.178 0.1575 -0.5429 -0.2247 20168TIP3 H117078 6.886 11.925 8.145 0.7144 2.1580 0.9905 20168TIP3 H217079 6.747 11.872 8.115 2.4110 -1.3348 -1.4167 20169TIP3 OH217080 9.209 3.537 12.604 0.1736 0.1711 -0.6848 20169TIP3 H117081 9.168 3.588 12.673 -2.2528 -2.9326 0.3727 20169TIP3 H217082 9.275 3.484 12.648 1.6836 1.2598 -1.5394 20170TIP3 OH217083 7.137 0.578 1.494 -0.0204 0.1360 -0.2996 20170TIP3 H117084 7.052 0.533 1.498 -0.4140 0.8537 -0.3727 20170TIP3 H217085 7.141 0.628 1.576 1.0430 -1.0984 0.4568 20171TIP3 OH217086 11.331 4.189 10.958 -0.3690 0.3865 0.1381 20171TIP3 H117087 11.417 4.228 10.944 -0.5203 0.5487 -0.3346 20171TIP3 H217088 11.302 4.224 11.043 1.3727 -2.0951 1.9007 20172TIP3 OH217089 7.725 6.526 4.277 -0.1652 0.0526 -0.0072 20172TIP3 H117090 7.764 6.438 4.271 0.9529 0.6269 -2.2916 20172TIP3 H217091 7.754 6.570 4.197 -2.9191 1.6305 -0.2447 20173TIP3 OH217092 8.330 8.002 1.870 0.0726 -0.8112 -0.1507 20173TIP3 H117093 8.344 8.010 1.776 1.6630 0.0943 0.1214 20173TIP3 H217094 8.379 7.924 1.895 -1.1728 -1.6424 -0.1864 20174TIP3 OH217095 9.204 5.952 8.941 -0.2916 0.3370 -0.0026 20174TIP3 H117096 9.119 5.912 8.959 0.6849 -0.8010 2.6006 20174TIP3 H217097 9.243 5.895 8.874 -0.7027 -0.4900 0.4412 20175TIP3 OH217098 11.155 4.996 10.018 -0.1901 0.2123 0.1204 20175TIP3 H117099 11.181 5.069 10.074 -1.3476 0.8080 -0.0837 20175TIP3 H217100 11.178 5.024 9.929 -1.2390 0.6288 -0.0311 20176TIP3 OH217101 11.637 11.108 0.045 -0.5737 0.0298 0.0041 20176TIP3 H117102 11.607 11.020 0.024 1.1709 -0.4978 -0.4281 20176TIP3 H217103 11.558 11.162 0.044 -1.5577 -1.3882 -0.4566 20177TIP3 OH217104 11.512 7.727 0.228 0.1645 0.0146 0.1590 20177TIP3 H117105 11.504 7.673 0.149 1.3472 1.0525 -0.7216 20177TIP3 H217106 11.440 7.698 0.284 1.3375 -3.1839 0.2165 20178TIP3 OH217107 8.821 4.829 1.909 0.3250 0.0625 0.3096 20178TIP3 H117108 8.787 4.754 1.860 -0.0428 0.2374 0.2990 20178TIP3 H217109 8.847 4.792 1.994 1.0045 -0.2504 -0.0239 20179TIP3 OH217110 5.464 5.341 10.543 0.0657 -0.0170 -0.6872 20179TIP3 H117111 5.429 5.340 10.632 -0.3323 1.7341 -0.7741 20179TIP3 H217112 5.387 5.354 10.487 0.5113 1.0606 -1.0903 20180TIP3 OH217113 1.942 10.869 10.512 -0.2984 0.9955 0.0666 20180TIP3 H117114 1.894 10.827 10.441 -0.3456 -0.2825 0.8337 20180TIP3 H217115 2.013 10.917 10.468 -0.5984 0.5967 -0.8670 20181TIP3 OH217116 8.863 10.795 9.312 -0.4840 0.3363 0.4298 20181TIP3 H117117 8.899 10.751 9.235 1.3667 0.3584 1.2294 20181TIP3 H217118 8.794 10.852 9.277 0.3803 0.4234 -1.2193 20182TIP3 OH217119 11.848 9.958 9.983 -0.5291 0.0102 -0.6308 20182TIP3 H117120 11.819 9.866 9.984 -0.7144 -0.0109 -2.7257 20182TIP3 H217121 11.896 9.966 9.901 1.3452 1.2885 0.5321 20183TIP3 OH217122 3.770 6.488 1.635 -0.9740 -0.3568 -0.3721 20183TIP3 H117123 3.741 6.579 1.623 4.0118 1.5570 -0.2312 20183TIP3 H217124 3.727 6.460 1.717 -2.4368 1.9225 -0.2683 20184TIP3 OH217125 6.890 8.221 9.845 -0.1048 0.4229 0.5082 20184TIP3 H117126 6.929 8.195 9.929 -1.0755 0.4279 0.9743 20184TIP3 H217127 6.958 8.273 9.802 1.3849 -1.7010 0.1407 20185TIP3 OH217128 4.562 5.948 12.177 -0.4122 0.0816 -0.1736 20185TIP3 H117129 4.473 5.915 12.161 -0.2444 -0.0687 -0.8277 20185TIP3 H217130 4.618 5.872 12.161 -0.1375 0.2846 -0.1711 20186TIP3 OH217131 9.869 6.303 3.371 -0.9477 0.2310 0.1540 20186TIP3 H117132 9.812 6.378 3.386 -1.3105 0.4263 -1.9041 20186TIP3 H217133 9.958 6.337 3.376 -1.0468 0.3049 1.5446 20187TIP3 OH217134 11.734 8.383 0.121 -0.1741 0.5234 -0.5289 20187TIP3 H117135 11.753 8.477 0.126 -0.4120 0.5458 0.0225 20187TIP3 H217136 11.801 8.342 0.177 -0.3848 0.4118 -0.3574 20188TIP3 OH217137 6.808 1.242 0.431 0.1351 -0.4715 -0.0450 20188TIP3 H117138 6.754 1.197 0.366 0.4283 0.7292 -1.1562 20188TIP3 H217139 6.762 1.227 0.514 -0.5635 -1.5424 -0.5922 20189TIP3 OH217140 1.609 6.497 11.907 -0.5136 0.4828 -0.2462 20189TIP3 H117141 1.652 6.498 11.993 0.1677 -1.5769 -0.4815 20189TIP3 H217142 1.680 6.513 11.845 -0.2765 -1.4497 -0.5550 20190TIP3 OH217143 4.985 0.687 8.015 0.2882 0.0220 -0.0173 20190TIP3 H117144 4.919 0.638 7.967 -0.5832 0.1026 1.0771 20190TIP3 H217145 4.994 0.769 7.966 1.0672 -0.7926 -1.3110 20191TIP3 OH217146 0.301 3.252 0.360 0.3358 0.0567 0.2478 20191TIP3 H117147 0.289 3.170 0.312 0.5702 0.3893 -0.3834 20191TIP3 H217148 0.241 3.245 0.434 0.5083 -0.7752 0.3189 20192TIP3 OH217149 7.757 9.383 4.758 0.0286 0.2232 -0.4008 20192TIP3 H117150 7.706 9.308 4.727 -0.7800 0.8317 -0.5734 20192TIP3 H217151 7.710 9.459 4.726 1.5965 0.8094 -1.4346 20193TIP3 OH217152 10.409 3.728 2.148 0.3423 -0.0293 -0.4477 20193TIP3 H117153 10.330 3.769 2.181 -0.2928 -1.9082 0.5019 20193TIP3 H217154 10.470 3.728 2.222 0.1341 -1.2221 -0.2500 20194TIP3 OH217155 2.695 0.649 8.487 0.2431 -0.3919 -0.0779 20194TIP3 H117156 2.720 0.644 8.580 -0.6105 -0.2988 0.1681 20194TIP3 H217157 2.723 0.566 8.450 -1.1394 -1.2660 0.7265 20195TIP3 OH217158 1.331 5.306 9.258 -0.5902 -0.2870 -0.7602 20195TIP3 H117159 1.288 5.262 9.331 1.4109 -1.3074 -0.1175 20195TIP3 H217160 1.368 5.386 9.297 0.1255 -0.6229 -0.7428 20196TIP3 OH217161 4.270 3.524 11.692 -0.1450 0.4325 0.7738 20196TIP3 H117162 4.263 3.450 11.752 0.5916 -0.0924 0.2238 20196TIP3 H217163 4.185 3.568 11.699 -0.9176 -0.9502 0.4848 20197TIP3 OH217164 0.685 5.258 2.001 0.2413 -0.2728 -0.6612 20197TIP3 H117165 0.668 5.193 2.070 1.9886 0.7124 0.7899 20197TIP3 H217166 0.780 5.256 1.990 0.3064 1.8641 -0.7498 20198TIP3 OH217167 10.095 9.313 11.503 -0.2222 -0.3205 -0.2738 20198TIP3 H117168 10.104 9.236 11.559 1.2381 0.6342 0.9029 20198TIP3 H217169 10.085 9.386 11.565 0.4509 0.6485 -1.2744 20199TIP3 OH217170 10.307 3.744 11.229 0.1224 -0.8713 0.0074 20199TIP3 H117171 10.267 3.808 11.171 -1.8830 -0.7391 1.4285 20199TIP3 H217172 10.400 3.764 11.227 -0.2644 1.0301 -0.8251 20200TIP3 OH217173 6.834 11.610 12.189 0.3621 -0.0241 0.0122 20200TIP3 H117174 6.892 11.654 12.127 0.2207 -0.5996 -0.5352 20200TIP3 H217175 6.818 11.676 12.257 1.7178 0.1194 0.2256 20201TIP3 OH217176 1.596 3.068 4.848 0.0642 0.2132 -0.3193 20201TIP3 H117177 1.676 3.101 4.890 0.7873 -1.3907 -0.3948 20201TIP3 H217178 1.620 3.057 4.756 -0.7401 1.1897 -0.6759 20202TIP3 OH217179 4.594 4.192 2.974 0.1644 0.4286 -0.2089 20202TIP3 H117180 4.635 4.276 2.954 1.6305 -0.2747 -0.2803 20202TIP3 H217181 4.571 4.198 3.066 1.2283 0.5468 0.0680 20203TIP3 OH217182 5.222 4.048 10.295 -0.1849 -0.1825 -0.5977 20203TIP3 H117183 5.295 3.987 10.304 -0.0356 0.0854 -0.0337 20203TIP3 H217184 5.221 4.098 10.376 -1.4205 -0.6506 -0.2934 20204TIP3 OH217185 8.042 5.042 2.949 -0.0202 0.1962 0.5636 20204TIP3 H117186 8.137 5.052 2.937 -0.4016 0.2495 -3.4607 20204TIP3 H217187 8.010 5.130 2.965 0.3839 0.4383 0.0420 20205TIP3 OH217188 4.639 10.482 1.451 -0.8738 0.2270 0.5577 20205TIP3 H117189 4.680 10.479 1.538 -0.2239 0.6912 0.2782 20205TIP3 H217190 4.571 10.415 1.454 -1.4019 0.8002 1.6918 20206TIP3 OH217191 6.794 10.247 9.605 -0.0086 0.2719 0.0749 20206TIP3 H117192 6.779 10.315 9.540 -1.2530 0.3046 0.3765 20206TIP3 H217193 6.814 10.169 9.553 0.6960 0.6839 -0.2884 20207TIP3 OH217194 6.798 3.571 0.456 0.4658 -0.6837 -0.4883 20207TIP3 H117195 6.781 3.651 0.504 1.0299 -0.2677 -0.9549 20207TIP3 H217196 6.772 3.501 0.515 -4.2243 -0.1929 -1.5934 20208TIP3 OH217197 1.316 8.817 4.099 0.4214 0.2864 -0.9420 20208TIP3 H117198 1.238 8.818 4.155 0.7822 1.4514 -0.4430 20208TIP3 H217199 1.303 8.741 4.042 -1.4416 0.8913 -1.3930 20209TIP3 OH217200 7.914 7.412 9.673 0.8593 0.3594 0.8007 20209TIP3 H117201 7.962 7.480 9.720 0.6435 1.4775 -0.5542 20209TIP3 H217202 7.852 7.378 9.738 0.7373 1.6962 1.4130 20210TIP3 OH217203 1.083 0.403 10.544 0.1053 -0.0060 0.1301 20210TIP3 H117204 1.154 0.422 10.482 -0.2512 -0.4197 -0.4275 20210TIP3 H217205 1.101 0.313 10.573 -0.0728 -0.0395 0.1394 20211TIP3 OH217206 3.363 8.718 1.673 0.1528 0.7644 0.2367 20211TIP3 H117207 3.413 8.669 1.738 1.8248 1.8390 -0.1827 20211TIP3 H217208 3.402 8.694 1.589 -0.5783 1.0144 -0.1897 20212TIP3 OH217209 9.142 4.236 3.436 -0.1024 0.4186 0.1824 20212TIP3 H117210 9.201 4.277 3.500 0.0451 -0.7873 0.8346 20212TIP3 H217211 9.080 4.305 3.414 0.1895 1.0306 1.1905 20213TIP3 OH217212 3.871 0.536 8.105 0.3522 -0.1373 -0.3437 20213TIP3 H117213 3.894 0.614 8.054 0.0066 1.0927 1.2938 20213TIP3 H217214 3.785 0.511 8.073 0.1212 0.6447 -0.3634 20214TIP3 OH217215 6.664 9.810 11.131 0.3236 0.6562 0.0408 20214TIP3 H117216 6.691 9.754 11.058 -1.3262 -0.4532 0.2350 20214TIP3 H217217 6.745 9.851 11.160 1.4321 -0.8012 -0.8196 20215TIP3 OH217218 6.436 6.242 3.342 -0.4610 -0.5082 -0.6251 20215TIP3 H117219 6.392 6.160 3.361 -0.8146 0.1153 1.5281 20215TIP3 H217220 6.465 6.274 3.428 1.5852 0.5583 -1.6479 20216TIP3 OH217221 0.261 8.375 9.653 -0.0899 0.3171 -0.2148 20216TIP3 H117222 0.277 8.425 9.733 -0.1317 0.8384 -0.5240 20216TIP3 H217223 0.278 8.284 9.677 2.1210 0.6965 -0.2067 20217TIP3 OH217224 6.950 3.640 9.713 -0.4735 0.7928 0.2051 20217TIP3 H117225 6.941 3.685 9.797 0.4916 1.2430 0.0781 20217TIP3 H217226 6.976 3.708 9.651 -0.6335 0.3663 -0.3404 20218TIP3 OH217227 7.619 8.001 11.966 0.0516 0.4108 0.5677 20218TIP3 H117228 7.567 8.039 12.037 1.1110 2.0015 0.5494 20218TIP3 H217229 7.576 8.031 11.886 -0.9321 -1.0876 0.4851 20219TIP3 OH217230 8.696 11.411 2.838 0.0311 0.1872 -0.0572 20219TIP3 H117231 8.715 11.337 2.781 0.9306 -0.3812 0.9514 20219TIP3 H217232 8.605 11.433 2.819 0.3494 0.1158 -1.8101 20220TIP3 OH217233 7.608 0.470 1.001 0.3829 0.6965 -0.0707 20220TIP3 H117234 7.599 0.439 0.911 -2.6357 2.0388 -0.3249 20220TIP3 H217235 7.692 0.517 1.002 0.3436 0.8948 -2.2628 20221TIP3 OH217236 9.542 10.190 11.080 -0.7789 0.2281 0.2313 20221TIP3 H117237 9.614 10.187 11.017 1.0366 -0.0072 2.2060 20221TIP3 H217238 9.584 10.183 11.166 -3.1648 0.1400 1.4971 20222TIP3 OH217239 1.507 1.480 4.923 0.4554 0.6120 -0.1738 20222TIP3 H117240 1.583 1.513 4.973 2.7550 -0.3509 -2.7878 20222TIP3 H217241 1.488 1.550 4.861 -0.4914 0.6287 0.1286 20223TIP3 OH217242 9.715 7.567 10.990 0.8711 -0.3750 0.7089 20223TIP3 H117243 9.726 7.487 11.041 0.1609 -0.1687 1.2095 20223TIP3 H217244 9.707 7.538 10.899 -0.6602 -0.9890 1.0146 20224TIP3 OH217245 9.113 9.935 10.175 -0.2491 -0.1170 -0.3824 20224TIP3 H117246 9.061 9.910 10.251 -0.2363 1.3518 0.1426 20224TIP3 H217247 9.142 10.024 10.194 -0.3507 0.3360 -2.1661 20225TIP3 OH217248 2.947 9.045 0.935 0.2611 -0.2189 0.3726 20225TIP3 H117249 2.900 9.128 0.941 -0.4528 -0.6474 0.8059 20225TIP3 H217250 2.899 8.995 0.869 -1.1565 -1.4296 2.2168 20226TIP3 OH217251 11.684 0.261 2.255 0.3006 0.4312 0.1886 20226TIP3 H117252 11.670 0.317 2.179 -1.1044 1.1091 0.8856 20226TIP3 H217253 11.778 0.263 2.270 0.2670 3.6535 0.8607 20227TIP3 OH217254 1.416 6.884 0.807 -0.5855 -0.7416 -0.5342 20227TIP3 H117255 1.496 6.897 0.857 -1.2622 1.6945 0.0501 20227TIP3 H217256 1.353 6.850 0.870 -0.4252 -1.2239 -0.6331 20228TIP3 OH217257 0.261 9.965 1.213 0.3754 0.1361 0.2670 20228TIP3 H117258 0.319 9.958 1.289 0.5607 1.5722 0.2952 20228TIP3 H217259 0.173 9.971 1.250 0.3219 -0.7241 0.2874 20229TIP3 OH217260 8.986 2.490 2.478 -0.3389 0.8740 -0.5399 20229TIP3 H117261 9.025 2.405 2.454 0.4819 0.7321 1.1459 20229TIP3 H217262 8.922 2.469 2.546 2.0217 1.8008 2.1809 20230TIP3 OH217263 10.906 9.131 11.240 -0.1461 0.1394 -0.0869 20230TIP3 H117264 10.876 9.042 11.219 -0.0463 0.0968 -0.0536 20230TIP3 H217265 11.001 9.127 11.225 -0.1532 0.2609 -0.1559 20231TIP3 OH217266 2.903 0.991 9.124 0.3740 0.0764 -0.5598 20231TIP3 H117267 2.958 1.022 9.197 -0.9659 -0.7884 0.8836 20231TIP3 H217268 2.814 1.011 9.151 -0.2450 -1.4252 -1.3858 20232TIP3 OH217269 4.800 6.233 12.131 -0.3175 0.2648 -0.1574 20232TIP3 H117270 4.706 6.224 12.143 -0.3339 0.4106 -0.1672 20232TIP3 H217271 4.814 6.225 12.037 0.2413 -4.7984 0.0919 20233TIP3 OH217272 0.318 6.423 8.486 -0.5398 -0.1341 -0.1234 20233TIP3 H117273 0.310 6.346 8.430 -1.4181 -0.4149 0.3644 20233TIP3 H217274 0.321 6.387 8.575 -1.5853 0.4119 0.1484 20234TIP3 OH217275 9.571 0.393 10.427 0.4829 0.4145 -0.5108 20234TIP3 H117276 9.489 0.434 10.455 0.0241 -0.4323 -0.6022 20234TIP3 H217277 9.579 0.314 10.480 2.0954 1.3169 0.6977 20235TIP3 OH217278 8.166 9.450 4.277 0.8042 -0.3830 1.1304 20235TIP3 H117279 8.098 9.514 4.255 0.7413 -0.9817 -0.5609 20235TIP3 H217280 8.118 9.375 4.312 0.4275 -1.2507 -1.1022 20236TIP3 OH217281 0.229 6.163 8.295 0.7443 -0.0071 -0.4188 20236TIP3 H117282 0.221 6.081 8.246 2.5775 0.3294 -1.3722 20236TIP3 H217283 0.211 6.231 8.230 -2.0080 0.4170 0.6382 20237TIP3 OH217284 2.631 6.756 0.652 0.0973 -0.1611 0.4615 20237TIP3 H117285 2.635 6.661 0.662 0.2883 -0.9077 -4.4011 20237TIP3 H217286 2.537 6.776 0.652 -0.0179 -0.6619 -0.1868 20238TIP3 OH217287 10.236 0.862 12.147 0.0051 -0.1702 0.0682 20238TIP3 H117288 10.271 0.793 12.090 1.2731 1.2424 -0.9436 20238TIP3 H217289 10.277 0.942 12.116 -1.4100 1.0695 1.2244 20239TIP3 OH217290 4.806 8.210 0.682 -0.6829 0.2097 -0.1617 20239TIP3 H117291 4.885 8.202 0.735 -0.8860 -0.0178 0.1053 20239TIP3 H217292 4.742 8.153 0.724 -0.4850 -0.9478 -1.3495 20240TIP3 OH217293 2.317 3.481 1.408 0.3674 0.0818 -0.0527 20240TIP3 H117294 2.323 3.512 1.318 -2.4299 0.4798 -0.1770 20240TIP3 H217295 2.344 3.556 1.461 1.5541 -0.0020 -0.5050 20241TIP3 OH217296 7.382 1.285 9.824 0.0534 0.6779 0.1291 20241TIP3 H117297 7.443 1.221 9.788 1.0624 0.8908 1.3628 20241TIP3 H217298 7.369 1.349 9.754 0.5225 0.1328 -0.4620 20242TIP3 OH217299 9.238 7.941 0.778 0.1799 -0.5342 -0.6162 20242TIP3 H117300 9.257 7.851 0.749 0.1412 -0.4596 -0.8781 20242TIP3 H217301 9.149 7.957 0.747 -0.2198 -0.7851 0.3640 20243TIP3 OH217302 11.005 1.063 12.114 0.4167 0.4403 0.0974 20243TIP3 H117303 11.072 0.994 12.114 0.7783 0.7864 0.1890 20243TIP3 H217304 10.980 1.071 12.206 1.8857 1.8624 0.4242 20244TIP3 OH217305 5.538 7.717 12.654 -0.4039 -0.2299 0.4023 20244TIP3 H117306 5.460 7.737 12.705 0.1466 -0.3775 1.3301 20244TIP3 H217307 5.543 7.788 12.590 -0.2975 0.8180 1.5238 20245TIP3 OH217308 1.625 11.111 3.128 0.0390 0.2303 0.1082 20245TIP3 H117309 1.665 11.035 3.169 1.8353 1.0667 0.0296 20245TIP3 H217310 1.635 11.181 3.193 -2.6312 0.2088 0.6697 20246TIP3 OH217311 4.151 4.817 1.399 -0.2434 0.1074 0.0369 20246TIP3 H117312 4.238 4.856 1.408 0.6334 -0.9922 -2.6733 20246TIP3 H217313 4.164 4.725 1.418 -0.8216 -0.0414 -0.2629 20247TIP3 OH217314 2.317 9.266 4.293 -0.0016 0.0527 -0.0151 20247TIP3 H117315 2.354 9.181 4.319 0.2642 0.2968 0.4200 20247TIP3 H217316 2.358 9.329 4.352 0.5413 0.6211 -0.9775 20248TIP3 OH217317 0.594 8.800 12.705 -0.0499 0.6035 0.5267 20248TIP3 H117318 0.546 8.725 12.670 3.3657 -1.3662 -0.4837 20248TIP3 H217319 0.597 8.784 12.800 -0.7931 0.3983 0.5220 20249TIP3 OH217320 6.919 7.461 1.383 -0.3371 -0.2871 0.1980 20249TIP3 H117321 6.958 7.536 1.338 -1.3224 -0.3093 -0.7292 20249TIP3 H217322 6.931 7.388 1.323 -1.3304 -0.3963 0.1063 20250TIP3 OH217323 4.408 0.375 4.647 0.4454 -0.0325 0.0011 20250TIP3 H117324 4.335 0.383 4.707 1.9567 -0.0735 1.9370 20250TIP3 H217325 4.474 0.436 4.681 1.8580 -1.0363 -0.8267 20251TIP3 OH217326 11.553 5.208 2.921 0.2697 -0.1906 -0.2177 20251TIP3 H117327 11.642 5.173 2.919 -0.2011 -1.4362 -0.7209 20251TIP3 H217328 11.560 5.296 2.883 1.2401 -0.3810 -0.4915 20252TIP3 OH217329 6.506 2.150 1.681 -0.3284 -0.1027 0.1499 20252TIP3 H117330 6.463 2.149 1.595 -1.7902 -1.1181 0.8568 20252TIP3 H217331 6.447 2.199 1.737 0.1122 -0.3441 0.8343 20253TIP3 OH217332 6.099 3.097 3.854 0.1455 -0.4927 0.0530 20253TIP3 H117333 6.176 3.121 3.905 -0.1500 -0.6790 0.5925 20253TIP3 H217334 6.080 3.175 3.802 0.2383 -0.1740 0.4898 20254TIP3 OH217335 7.797 2.211 12.651 0.1311 0.5231 -0.4926 20254TIP3 H117336 7.833 2.298 12.667 0.2766 0.0911 1.9077 20254TIP3 H217337 7.858 2.170 12.590 -0.4664 2.3715 -2.4604 20255TIP3 OH217338 3.375 8.258 1.078 0.1549 -0.0107 0.4815 20255TIP3 H117339 3.414 8.251 0.991 -0.4940 -1.3184 0.2740 20255TIP3 H217340 3.442 8.223 1.137 -0.5932 -2.1787 0.1328 20256TIP3 OH217341 0.061 6.603 3.632 -0.1101 0.1104 -0.2201 20256TIP3 H117342 0.097 6.589 3.545 0.6685 0.6661 0.0107 20256TIP3 H217343 0.107 6.680 3.666 0.9878 -1.1949 1.4228 20257TIP3 OH217344 6.535 6.475 11.714 -0.2865 -0.0468 0.6583 20257TIP3 H117345 6.566 6.558 11.678 1.4999 -1.0735 -0.3253 20257TIP3 H217346 6.548 6.483 11.808 0.2251 0.6604 0.5349 20258TIP3 OH217347 1.553 3.923 10.862 -0.0380 -0.4756 0.0821 20258TIP3 H117348 1.592 3.837 10.847 0.0160 -0.4893 0.2962 20258TIP3 H217349 1.588 3.950 10.947 0.3314 -0.0257 -0.2101 20259TIP3 OH217350 7.381 9.569 12.470 -0.6554 0.3317 0.1916 20259TIP3 H117351 7.354 9.479 12.451 -0.0254 -0.0654 1.0938 20259TIP3 H217352 7.421 9.600 12.389 3.7987 -1.9827 1.1907 20260TIP3 OH217353 5.951 8.082 9.029 -0.3327 -0.2334 0.3646 20260TIP3 H117354 5.991 8.132 8.958 0.3776 -2.4545 -0.8832 20260TIP3 H217355 5.875 8.134 9.055 1.5733 2.6192 0.7587 20261TIP3 OH217356 1.115 5.895 12.072 0.0310 -0.1908 -0.2466 20261TIP3 H117357 1.178 5.891 12.000 -0.1551 -1.6349 -0.3526 20261TIP3 H217358 1.042 5.946 12.036 1.0928 1.5150 -0.1190 20262TIP3 OH217359 1.001 10.390 1.861 -0.3663 0.2869 -0.0595 20262TIP3 H117360 0.950 10.326 1.911 -1.1819 -0.5886 -1.8959 20262TIP3 H217361 0.935 10.449 1.824 0.0740 0.1965 -1.0296 20263TIP3 OH217362 0.886 1.005 2.744 -0.1848 0.7986 0.4556 20263TIP3 H117363 0.901 0.926 2.692 -1.2734 0.7048 0.2771 20263TIP3 H217364 0.865 0.974 2.831 1.6733 0.9576 1.0211 20264TIP3 OH217365 1.129 11.844 2.515 -0.3527 0.3869 -0.0366 20264TIP3 H117366 1.056 11.898 2.543 1.2059 3.1725 -1.0149 20264TIP3 H217367 1.113 11.828 2.422 -0.5800 -0.5156 0.1463 20265TIP3 OH217368 5.494 8.637 3.926 0.7644 0.0560 0.3680 20265TIP3 H117369 5.536 8.588 3.855 1.1240 0.5508 0.2368 20265TIP3 H217370 5.432 8.695 3.882 -0.5233 -1.0982 0.5968 20266TIP3 OH217371 9.000 9.792 2.302 0.3575 0.2742 -0.2972 20266TIP3 H117372 8.933 9.824 2.241 0.6574 -1.3422 -1.5546 20266TIP3 H217373 9.017 9.866 2.360 -0.5812 1.6004 -1.6278 20267TIP3 OH217374 6.295 1.252 10.094 0.0968 0.2943 -0.1664 20267TIP3 H117375 6.263 1.204 10.017 -2.4045 2.1977 -0.4283 20267TIP3 H217376 6.307 1.185 10.161 -0.3773 -1.0465 -1.3680 20268TIP3 OH217377 7.992 7.144 11.328 0.2805 0.3106 0.6543 20268TIP3 H117378 7.919 7.204 11.346 -0.3310 -0.4619 0.7972 20268TIP3 H217379 8.051 7.154 11.403 -0.2455 0.1039 1.1015 20269TIP3 OH217380 4.811 8.665 4.017 0.7453 -0.2145 -0.0451 20269TIP3 H117381 4.787 8.726 3.947 -1.3338 -0.2210 0.5890 20269TIP3 H217382 4.774 8.582 3.989 -1.4550 0.0958 1.6699 20270TIP3 OH217383 5.471 5.068 4.909 0.0214 -0.3631 -0.1180 20270TIP3 H117384 5.534 5.019 4.857 -0.5730 -0.2930 -0.9116 20270TIP3 H217385 5.388 5.022 4.897 -0.0502 -0.5960 1.1142 20271TIP3 OH217386 9.828 2.374 11.315 -1.2206 -0.5527 0.0199 20271TIP3 H117387 9.823 2.311 11.387 1.3439 -0.3005 0.5248 20271TIP3 H217388 9.824 2.460 11.358 -1.6538 -0.3908 -0.3426 20272TIP3 OH217389 7.973 2.428 11.829 0.1987 -0.6943 0.4629 20272TIP3 H117390 8.042 2.362 11.842 -0.3871 -1.2470 0.8301 20272TIP3 H217391 7.961 2.467 11.916 -0.2551 -0.9075 0.4977 20273TIP3 OH217392 1.035 9.810 10.523 -0.0085 0.1991 0.5897 20273TIP3 H117393 1.125 9.778 10.523 0.1312 0.5652 1.4145 20273TIP3 H217394 0.987 9.747 10.577 -0.2716 -0.0340 0.0960 20274TIP3 OH217395 2.910 1.568 3.431 0.3498 -0.3294 0.1656 20274TIP3 H117396 2.964 1.494 3.459 1.2961 0.6182 0.9778 20274TIP3 H217397 2.947 1.643 3.479 -0.7411 0.6156 -0.4304 20275TIP3 OH217398 5.530 7.386 10.109 -0.3962 -0.4610 -0.4138 20275TIP3 H117399 5.571 7.439 10.176 0.9064 -0.0577 -1.4918 20275TIP3 H217400 5.440 7.420 10.104 -0.1703 0.2790 0.3058 20276TIP3 OH217401 5.101 8.550 0.585 -0.4096 0.0180 -0.0856 20276TIP3 H117402 5.040 8.618 0.555 1.3256 0.9956 -1.6713 20276TIP3 H217403 5.119 8.498 0.506 0.8312 -0.1949 0.3132 20277TIP3 OH217404 4.403 6.944 2.670 0.9721 0.2755 -0.3840 20277TIP3 H117405 4.370 7.034 2.664 0.8182 0.2316 -0.2032 20277TIP3 H217406 4.328 6.889 2.647 -0.1195 0.0199 3.1148 20278TIP3 OH217407 10.427 6.619 2.463 0.0726 0.7598 0.0483 20278TIP3 H117408 10.350 6.570 2.494 0.3999 0.5878 0.6037 20278TIP3 H217409 10.498 6.590 2.520 1.0189 -0.6350 -1.7383 20279TIP3 OH217410 11.601 3.917 7.804 0.2756 0.1565 -0.6748 20279TIP3 H117411 11.662 3.848 7.777 0.0702 -0.0576 -0.6003 20279TIP3 H217412 11.514 3.882 7.783 -0.0032 -0.6714 1.6234 20280TIP3 OH217413 5.297 1.438 9.747 0.3656 0.0231 -0.0374 20280TIP3 H117414 5.385 1.436 9.785 0.8588 -0.5941 -1.1768 20280TIP3 H217415 5.292 1.359 9.693 -1.0743 -0.2070 0.4001 20281TIP3 OH217416 10.340 11.624 2.867 -0.8413 0.1206 -0.0870 20281TIP3 H117417 10.372 11.709 2.898 0.6443 0.1997 -1.6542 20281TIP3 H217418 10.256 11.613 2.910 -0.0025 1.2798 2.0005 20282TIP3 OH217419 2.055 0.620 0.885 -0.4104 0.4021 -0.3126 20282TIP3 H117420 2.041 0.660 0.971 0.8982 0.4734 -0.1099 20282TIP3 H217421 2.013 0.534 0.892 3.2779 -1.4561 1.9749 20283TIP3 OH217422 3.023 11.159 3.712 -0.3572 1.1189 -0.5004 20283TIP3 H117423 3.070 11.154 3.629 2.1295 2.3766 0.7170 20283TIP3 H217424 3.054 11.240 3.752 -2.8710 1.5067 0.9102 20284TIP3 OH217425 7.934 4.073 2.751 0.8246 -0.3326 -0.0405 20284TIP3 H117426 7.979 4.082 2.835 0.8221 -0.2182 -0.0508 20284TIP3 H217427 7.855 4.127 2.761 0.7985 -0.3598 -0.0982 20285TIP3 OH217428 7.472 3.912 4.024 -0.1261 -0.2515 0.1017 20285TIP3 H117429 7.508 3.845 3.966 0.8998 0.6549 -0.3477 20285TIP3 H217430 7.500 3.995 3.985 0.3449 0.3887 1.7128 20286TIP3 OH217431 0.874 4.159 3.123 -0.3462 0.3114 -0.2859 20286TIP3 H117432 0.819 4.235 3.141 -1.2793 0.0094 -1.7035 20286TIP3 H217433 0.821 4.084 3.151 -0.1890 0.0847 -0.5907 20287TIP3 OH217434 1.898 3.508 2.237 -0.0532 0.5386 -0.4653 20287TIP3 H117435 1.853 3.591 2.226 -0.1507 0.5629 0.0894 20287TIP3 H217436 1.879 3.459 2.157 -1.9915 0.1142 0.2125 20288TIP3 OH217437 10.062 10.997 12.679 -0.1016 -0.0142 -0.7012 20288TIP3 H117438 9.990 10.967 12.735 0.4944 -0.7726 -0.3183 20288TIP3 H217439 10.088 11.081 12.716 1.0155 -1.0099 0.8864 20289TIP3 OH217440 2.467 9.581 11.183 0.0451 0.1180 -0.5148 20289TIP3 H117441 2.381 9.621 11.172 -0.1657 -0.4464 -0.9254 20289TIP3 H217442 2.450 9.488 11.191 0.3776 0.2318 2.3445 20290TIP3 OH217443 11.526 4.332 8.133 -0.3690 0.0469 0.5142 20290TIP3 H117444 11.507 4.326 8.226 0.8972 -0.7413 0.7458 20290TIP3 H217445 11.616 4.365 8.128 -0.2874 -0.2648 -0.4211 20291TIP3 OH217446 4.382 9.076 10.977 0.0739 -0.5324 -0.3265 20291TIP3 H117447 4.313 9.125 10.933 0.6250 1.0017 0.4320 20291TIP3 H217448 4.351 9.065 11.066 0.8374 0.2822 0.0548 20292TIP3 OH217449 3.112 7.448 12.481 0.6057 0.0538 0.0539 20292TIP3 H117450 3.190 7.416 12.525 -0.2452 -0.2312 1.4208 20292TIP3 H217451 3.114 7.543 12.494 0.5338 0.0064 0.4190 20293TIP3 OH217452 11.087 6.933 1.018 -0.3071 -0.3395 0.2358 20293TIP3 H117453 11.030 6.972 1.085 0.0142 0.3265 0.1362 20293TIP3 H217454 11.142 6.871 1.066 0.2609 0.4886 0.7032 20294TIP3 OH217455 4.211 11.629 3.763 0.3939 -0.0537 0.1708 20294TIP3 H117456 4.304 11.634 3.785 1.3186 -1.2913 -2.9099 20294TIP3 H217457 4.184 11.720 3.750 0.7773 0.4065 2.3101 20295TIP3 OH217458 7.238 1.581 2.819 -0.2027 0.5110 0.3204 20295TIP3 H117459 7.190 1.498 2.811 -0.2264 0.5171 0.3917 20295TIP3 H217460 7.241 1.597 2.914 1.4073 -0.3490 0.4402 20296TIP3 OH217461 8.700 5.144 12.448 -0.2344 0.1174 0.1781 20296TIP3 H117462 8.731 5.124 12.360 0.4732 -0.7062 0.5994 20296TIP3 H217463 8.663 5.232 12.441 0.0800 0.1787 -0.8691 20297TIP3 OH217464 11.862 2.260 1.105 0.1134 -0.0576 0.2886 20297TIP3 H117465 11.887 2.330 1.167 -0.8332 -0.2268 0.8826 20297TIP3 H217466 11.896 2.180 1.145 3.7758 0.2336 -1.7615 20298TIP3 OH217467 3.746 4.751 11.593 0.0174 -0.4137 0.6711 20298TIP3 H117468 3.738 4.832 11.542 2.4571 -0.2913 0.3851 20298TIP3 H217469 3.683 4.691 11.554 -0.1674 0.6000 -0.6344 20299TIP3 OH217470 5.444 4.386 0.748 0.2981 0.4956 0.8290 20299TIP3 H117471 5.368 4.329 0.740 1.9554 -1.6081 -1.2916 20299TIP3 H217472 5.503 4.340 0.809 1.5265 0.0244 -0.6552 20300TIP3 OH217473 2.122 9.861 3.485 0.4210 -0.4681 0.5036 20300TIP3 H117474 2.157 9.888 3.570 -0.0841 -0.0809 0.5946 20300TIP3 H217475 2.135 9.937 3.429 -0.2545 -0.3317 0.5330 20301TIP3 OH217476 4.256 9.200 12.009 0.6040 -0.1485 -0.5788 20301TIP3 H117477 4.193 9.145 11.964 0.1543 -1.1135 1.1506 20301TIP3 H217478 4.210 9.283 12.023 -0.4082 -0.9045 0.8313 20302TIP3 OH217479 4.523 6.655 10.205 -0.2732 0.6067 -0.6012 20302TIP3 H117480 4.469 6.727 10.175 -0.7938 0.6306 0.3512 20302TIP3 H217481 4.607 6.696 10.229 -1.2362 1.2954 1.9228 20303TIP3 OH217482 3.812 8.402 2.614 0.0793 0.1107 0.6801 20303TIP3 H117483 3.874 8.368 2.550 -1.3128 -1.1809 -0.0609 20303TIP3 H217484 3.822 8.344 2.690 -1.0741 -0.9297 0.0731 20304TIP3 OH217485 5.399 6.467 10.840 0.1599 -0.4683 0.1995 20304TIP3 H117486 5.373 6.406 10.771 0.0391 3.8565 -4.1390 20304TIP3 H217487 5.492 6.450 10.854 0.5311 -0.5944 -2.1554 20305TIP3 OH217488 10.699 4.787 1.541 0.0817 -0.7429 -0.6689 20305TIP3 H117489 10.789 4.758 1.530 0.4093 -0.1079 0.2202 20305TIP3 H217490 10.665 4.733 1.613 0.8577 1.3188 1.3526 20306TIP3 OH217491 10.418 2.906 9.393 0.1066 0.3346 0.5529 20306TIP3 H117492 10.340 2.858 9.420 -0.0995 1.1172 1.3730 20306TIP3 H217493 10.481 2.837 9.369 -0.9524 -0.2970 -0.5304 20307TIP3 OH217494 9.554 3.351 0.596 0.5014 -0.2807 -0.2634 20307TIP3 H117495 9.495 3.330 0.668 0.2991 -1.0178 -0.6325 20307TIP3 H217496 9.526 3.294 0.524 -0.4551 1.7062 -1.5422 20308TIP3 OH217497 0.759 10.168 2.337 -0.3611 -0.4051 0.0919 20308TIP3 H117498 0.746 10.126 2.253 1.6195 -1.9646 0.4854 20308TIP3 H217499 0.731 10.103 2.401 -1.9306 0.7904 0.6918 20309TIP3 OH217500 9.789 2.815 3.522 0.3379 0.5402 0.0215 20309TIP3 H117501 9.705 2.773 3.539 -0.5522 1.9902 -0.5615 20309TIP3 H217502 9.820 2.776 3.440 0.0767 0.2170 0.0776 20310TIP3 OH217503 1.223 10.877 2.635 -0.2262 -0.3252 -0.1658 20310TIP3 H117504 1.147 10.871 2.693 0.3192 0.9294 0.7350 20310TIP3 H217505 1.189 10.919 2.556 -0.6013 -0.3114 -0.0030 20311TIP3 OH217506 11.573 1.248 2.649 -0.0857 -0.0945 -0.0801 20311TIP3 H117507 11.633 1.319 2.626 -0.0605 0.0554 0.4504 20311TIP3 H217508 11.492 1.269 2.601 -1.0492 1.7991 2.1412 20312TIP3 OH217509 8.642 11.813 12.335 0.1498 -0.0451 -0.6168 20312TIP3 H117510 8.558 11.852 12.308 -0.0123 -0.4609 -0.7132 20312TIP3 H217511 8.705 11.850 12.273 -0.0332 -0.0651 -0.8197 20313TIP3 OH217512 6.039 11.640 0.132 -0.2245 0.7302 -0.0545 20313TIP3 H117513 6.078 11.726 0.149 0.1794 0.4728 0.3458 20313TIP3 H217514 6.023 11.639 0.038 0.8091 0.8222 -0.2451 20314TIP3 OH217515 4.305 0.560 10.573 -0.1988 -0.5085 -0.2242 20314TIP3 H117516 4.211 0.574 10.560 -0.2037 0.1740 0.5579 20314TIP3 H217517 4.346 0.607 10.500 -0.4716 -1.2145 -0.8514 20315TIP3 OH217518 1.504 10.993 12.108 -0.2235 0.4413 0.3854 20315TIP3 H117519 1.423 10.943 12.113 -0.4919 0.7779 -0.4070 20315TIP3 H217520 1.476 11.083 12.092 0.2959 0.5831 0.2322 20316TIP3 OH217521 9.504 4.516 9.903 0.5568 -0.0447 0.1644 20316TIP3 H117522 9.479 4.424 9.916 -0.3132 0.1006 -0.3935 20316TIP3 H217523 9.594 4.512 9.871 0.2355 -0.7578 -0.6859 20317TIP3 OH217524 10.891 2.741 12.669 0.5106 -0.7144 0.4133 20317TIP3 H117525 10.876 2.759 12.761 -0.3722 -0.2925 0.1967 20317TIP3 H217526 10.842 2.809 12.622 -0.0518 -1.6158 -0.3685 20318TIP3 OH217527 7.873 3.834 12.380 0.1154 -0.5642 -0.7548 20318TIP3 H117528 7.910 3.840 12.468 -0.0179 1.5187 -0.8033 20318TIP3 H217529 7.781 3.856 12.390 0.2610 0.4643 -1.5047 20319TIP3 OH217530 5.275 4.038 10.001 -0.2973 0.4453 0.2361 20319TIP3 H117531 5.227 4.037 10.084 -0.1332 -1.2000 0.3430 20319TIP3 H217532 5.366 4.027 10.027 -0.2181 0.1866 -0.1491 20320TIP3 OH217533 10.872 3.524 0.751 0.7542 -0.5437 0.2367 20320TIP3 H117534 10.845 3.481 0.832 0.5880 -0.5478 0.1792 20320TIP3 H217535 10.893 3.614 0.778 2.3996 -1.0042 0.6004 20321TIP3 OH217536 8.323 0.671 9.688 -0.0574 -0.3406 -0.4732 20321TIP3 H117537 8.409 0.712 9.677 0.6295 -1.6200 -0.0164 20321TIP3 H217538 8.324 0.595 9.631 -0.0006 -1.6538 1.1917 20322TIP3 OH217539 7.631 0.019 9.250 0.4734 -0.0349 -0.0197 20322TIP3 H117540 7.546 0.040 9.288 0.2443 0.0511 -0.5675 20322TIP3 H217541 7.663 0.102 9.215 0.2719 -0.2810 -0.8082 20323TIP3 OH217542 10.558 10.789 9.391 -0.1398 0.2682 0.4160 20323TIP3 H117543 10.544 10.694 9.398 0.4307 0.2736 2.1463 20323TIP3 H217544 10.489 10.827 9.444 2.7274 0.5152 4.4240 20324TIP3 OH217545 7.095 7.313 12.885 0.4914 0.8216 -0.0621 20324TIP3 H117546 7.102 7.290 12.978 -3.0064 0.1574 0.1525 20324TIP3 H217547 7.118 7.232 12.839 -0.4555 0.3073 0.3431 20325TIP3 OH217548 11.746 8.381 12.326 -0.2752 0.3768 0.1710 20325TIP3 H117549 11.772 8.446 12.260 1.4046 -1.0653 -0.6797 20325TIP3 H217550 11.795 8.302 12.302 -2.9646 -1.5378 0.5868 20326TIP3 OH217551 11.684 2.716 1.415 -0.2252 -0.0569 -0.0206 20326TIP3 H117552 11.719 2.661 1.486 0.3593 0.5683 0.1919 20326TIP3 H217553 11.688 2.805 1.450 -1.3432 0.1148 -0.2858 20327TIP3 OH217554 6.647 10.894 3.321 -0.7585 -0.3047 0.3141 20327TIP3 H117555 6.657 10.815 3.270 1.4776 0.2914 -0.2878 20327TIP3 H217556 6.589 10.950 3.269 -2.0217 -1.3468 0.5578 20328TIP3 OH217557 11.445 2.668 9.375 -0.0018 -0.0134 -0.2489 20328TIP3 H117558 11.359 2.681 9.415 0.4568 0.8806 0.4706 20328TIP3 H217559 11.426 2.652 9.283 -0.9147 0.6634 -0.1926 20329TIP3 OH217560 7.187 0.257 10.051 -0.5312 -0.4052 -0.0907 20329TIP3 H117561 7.199 0.280 10.143 -1.7406 2.4118 -0.5406 20329TIP3 H217562 7.250 0.312 10.004 0.7126 -2.4574 -0.9661 20330TIP3 OH217563 4.914 9.761 12.694 -0.5638 -0.6393 0.4816 20330TIP3 H117564 4.904 9.823 12.622 -1.1419 -2.3531 -1.0058 20330TIP3 H217565 4.909 9.675 12.652 1.5098 -1.7254 2.2624 20331TIP3 OH217566 2.588 10.626 1.009 -0.0219 -0.6505 0.0142 20331TIP3 H117567 2.652 10.561 0.980 -0.5159 -0.7617 -0.8893 20331TIP3 H217568 2.592 10.624 1.104 2.1040 0.1412 -0.0097 20332TIP3 OH217569 1.073 2.792 2.314 -0.2285 -0.6237 0.2873 20332TIP3 H117570 1.011 2.802 2.241 0.0468 -0.5003 0.0714 20332TIP3 H217571 1.052 2.864 2.373 1.5207 1.1189 -1.0920 20333TIP3 OH217572 8.032 3.710 1.687 -0.2585 0.2648 -0.2612 20333TIP3 H117573 7.987 3.668 1.614 -0.7051 3.4214 -1.9843 20333TIP3 H217574 7.993 3.797 1.692 2.2490 1.4169 1.4166 20334TIP3 OH217575 11.647 5.942 3.178 0.2634 0.1256 -0.4050 20334TIP3 H117576 11.645 5.993 3.259 -0.1488 0.5116 -0.6583 20334TIP3 H217577 11.669 5.853 3.207 -0.8379 0.0432 0.2407 20335TIP3 OH217578 7.602 3.564 9.718 -0.2735 -0.2938 -0.6441 20335TIP3 H117579 7.576 3.640 9.771 0.7053 -0.7115 0.4886 20335TIP3 H217580 7.525 3.544 9.665 -0.1299 2.3531 -2.0585 20336TIP3 OH217581 0.530 3.475 3.441 -0.9143 -0.4189 0.0046 20336TIP3 H117582 0.595 3.413 3.409 2.9845 1.9201 2.5411 20336TIP3 H217583 0.525 3.542 3.373 0.0705 -0.1659 0.1719 20337TIP3 OH217584 9.882 0.340 10.682 0.3116 -0.7406 0.0527 20337TIP3 H117585 9.899 0.250 10.711 1.0927 -0.3013 1.0233 20337TIP3 H217586 9.858 0.387 10.762 -0.6995 -0.2118 -0.5392 20338TIP3 OH217587 1.666 11.237 1.916 -0.1730 -0.0941 -0.3689 20338TIP3 H117588 1.626 11.162 1.871 0.9344 -1.0736 0.2096 20338TIP3 H217589 1.662 11.214 2.009 -0.8625 1.1078 -0.0834 20339TIP3 OH217590 0.485 9.661 1.561 0.3736 0.3291 0.8888 20339TIP3 H117591 0.399 9.631 1.591 0.0516 1.5800 1.2939 20339TIP3 H217592 0.547 9.614 1.616 0.0693 -1.9810 -0.6340 20340TIP3 OH217593 7.584 5.666 0.284 -0.0536 -0.4795 0.3858 20340TIP3 H117594 7.566 5.730 0.215 1.9249 0.3828 0.5962 20340TIP3 H217595 7.600 5.719 0.362 1.3396 -1.2193 0.6318 20341TIP3 OH217596 7.772 4.749 2.003 -0.0721 0.4406 -0.0741 20341TIP3 H117597 7.808 4.804 2.073 -1.2479 0.2698 0.6815 20341TIP3 H217598 7.724 4.809 1.947 -2.2551 0.1053 1.3331 20342TIP3 OH217599 8.775 1.824 12.436 0.2330 -0.0222 -0.5072 20342TIP3 H117600 8.750 1.895 12.377 1.4314 0.4824 -0.4322 20342TIP3 H217601 8.803 1.869 12.516 -0.7153 -0.6681 0.2190 20343TIP3 OH217602 11.042 2.755 12.014 0.1300 -0.4830 0.3606 20343TIP3 H117603 11.062 2.672 11.971 2.9193 -0.1733 0.9186 20343TIP3 H217604 11.096 2.819 11.968 -2.0925 1.1335 -0.1629 20344TIP3 OH217605 1.737 4.498 0.792 -0.6333 0.2204 0.0178 20344TIP3 H117606 1.693 4.581 0.778 -2.0194 -0.4810 0.0687 20344TIP3 H217607 1.695 4.461 0.870 -0.0229 -0.5183 0.0107 20345TIP3 OH217608 2.433 11.396 9.770 0.0125 -0.1260 0.3577 20345TIP3 H117609 2.412 11.475 9.720 -4.4090 0.4198 2.6169 20345TIP3 H217610 2.399 11.325 9.716 0.5335 -0.1421 0.0406 20346TIP3 OH217611 5.609 1.252 3.591 -0.1303 0.7381 0.1773 20346TIP3 H117612 5.626 1.243 3.497 -0.2153 -0.1111 0.2365 20346TIP3 H217613 5.695 1.268 3.630 -0.1592 1.6307 -0.0930 20347TIP3 OH217614 10.634 10.359 9.868 -0.3589 -0.3679 0.2436 20347TIP3 H117615 10.594 10.326 9.949 -2.6127 3.3512 0.9309 20347TIP3 H217616 10.708 10.411 9.898 -0.6094 0.2171 -0.1337 20348TIP3 OH217617 8.028 5.956 9.702 0.1700 0.5358 -0.3970 20348TIP3 H117618 7.941 5.994 9.712 -0.3593 -1.0467 1.4416 20348TIP3 H217619 8.015 5.862 9.707 2.0986 0.2793 0.9278 20349TIP3 OH217620 3.371 1.723 11.969 -0.0883 -0.1851 0.6028 20349TIP3 H117621 3.448 1.703 12.022 -0.3705 0.0538 1.1110 20349TIP3 H217622 3.390 1.807 11.928 0.2950 -0.5551 -0.0021 20350TIP3 OH217623 10.496 6.034 8.991 0.4233 0.5938 0.4293 20350TIP3 H117624 10.513 5.941 8.975 -0.0958 0.5983 -0.1569 20350TIP3 H217625 10.578 6.077 8.967 1.1016 0.1908 1.8519 20351TIP3 OH217626 11.173 2.619 2.605 -0.1024 0.2667 0.1809 20351TIP3 H117627 11.160 2.531 2.568 0.1851 1.3425 -2.7596 20351TIP3 H217628 11.265 2.638 2.590 -0.1483 1.0384 0.8361 20352TIP3 OH217629 10.089 6.069 10.186 0.2812 0.0860 0.6198 20352TIP3 H117630 10.042 6.009 10.243 -0.0934 0.7049 0.9587 20352TIP3 H217631 10.024 6.133 10.158 0.7548 0.5345 0.5264 20353TIP3 OH217632 11.464 8.854 3.360 -0.3202 0.2239 0.1948 20353TIP3 H117633 11.516 8.911 3.417 0.3216 1.4473 -1.5311 20353TIP3 H217634 11.467 8.896 3.274 -2.6633 -0.6408 -0.4001 20354TIP3 OH217635 9.294 2.030 11.620 -0.0986 -0.5261 0.1021 20354TIP3 H117636 9.242 1.980 11.557 -2.0920 -0.0159 1.2577 20354TIP3 H217637 9.295 2.119 11.585 -1.1806 -0.2493 0.7147 20355TIP3 OH217638 10.276 3.789 1.610 -0.2956 -0.1632 -0.4505 20355TIP3 H117639 10.365 3.768 1.584 0.2129 0.8860 0.3616 20355TIP3 H217640 10.286 3.842 1.689 -1.6409 -0.0526 -0.3292 20356TIP3 OH217641 4.734 4.476 0.716 0.5330 0.2146 -0.0858 20356TIP3 H117642 4.792 4.468 0.791 -0.2439 0.1239 0.5110 20356TIP3 H217643 4.777 4.540 0.659 0.9249 0.5912 0.6224 20357TIP3 OH217644 4.732 8.980 10.057 -0.2603 0.7069 -1.0042 20357TIP3 H117645 4.825 9.002 10.051 -0.5913 2.0759 -1.4185 20357TIP3 H217646 4.696 9.044 10.117 -0.4104 -1.7089 1.7008 20358TIP3 OH217647 7.259 7.444 9.873 -0.1112 0.1293 -0.2682 20358TIP3 H117648 7.195 7.401 9.931 0.6873 -1.4129 -0.4846 20358TIP3 H217649 7.249 7.537 9.892 -0.9514 -0.2283 1.2390 20359TIP3 OH217650 5.506 3.554 11.948 -0.1020 -0.0367 -0.1361 20359TIP3 H117651 5.538 3.600 11.871 0.4002 -0.5163 -0.2261 20359TIP3 H217652 5.540 3.605 12.022 1.0307 -0.6181 -0.2294 20360TIP3 OH217653 4.183 4.112 12.512 -0.1071 -0.2885 -0.5235 20360TIP3 H117654 4.185 4.083 12.421 -0.9427 -0.8947 -0.3567 20360TIP3 H217655 4.124 4.188 12.512 -1.9782 -1.6703 -0.1326 20361TIP3 OH217656 7.589 5.765 11.220 0.0509 -0.1482 -0.7274 20361TIP3 H117657 7.639 5.829 11.168 0.3859 0.8133 0.7210 20361TIP3 H217658 7.574 5.809 11.303 -1.2622 -1.3087 -0.3201 20362TIP3 OH217659 4.124 9.388 10.899 0.5151 0.6359 -0.1358 20362TIP3 H117660 4.181 9.425 10.832 -0.2197 -1.6123 -2.1186 20362TIP3 H217661 4.108 9.298 10.871 -0.8589 -0.0325 2.4291 20363TIP3 OH217662 3.516 2.901 12.916 -0.4496 -0.2908 0.2029 20363TIP3 H117663 3.509 2.896 13.011 0.6522 1.1665 0.3936 20363TIP3 H217664 3.531 2.811 12.888 2.3552 -0.3942 1.7272 20364TIP3 OH217665 3.096 2.943 8.083 -0.5953 -0.2343 -0.3929 20364TIP3 H117666 3.094 2.884 8.007 -2.7362 -0.4346 -0.2348 20364TIP3 H217667 3.134 2.890 8.152 1.5100 -0.0116 -1.3023 20365TIP3 OH217668 6.847 4.921 1.792 -0.4401 0.7470 0.0584 20365TIP3 H117669 6.930 4.921 1.745 -1.5461 0.9440 -1.9968 20365TIP3 H217670 6.782 4.897 1.727 -1.8519 -1.0499 1.9893 20366TIP3 OH217671 1.766 9.401 0.408 0.1440 -0.2656 0.0293 20366TIP3 H117672 1.699 9.407 0.340 -0.7859 3.2006 1.0346 20366TIP3 H217673 1.731 9.339 0.472 -0.8434 -0.5085 -0.7355 20367TIP3 OH217674 0.267 9.339 10.963 0.4200 0.8706 0.3352 20367TIP3 H117675 0.212 9.417 10.972 0.6600 1.0828 -0.0101 20367TIP3 H217676 0.318 9.336 11.044 -1.5630 -0.4976 1.6312 20368TIP3 OH217677 10.200 9.450 1.066 -0.4303 0.6192 0.6960 20368TIP3 H117678 10.167 9.539 1.072 -0.5895 0.5371 1.0468 20368TIP3 H217679 10.175 9.422 0.977 2.3690 2.0003 -0.6606 20369TIP3 OH217680 4.099 3.597 2.598 -0.4874 0.0700 -0.3182 20369TIP3 H117681 4.163 3.656 2.559 0.4169 0.7771 2.0911 20369TIP3 H217682 4.107 3.516 2.547 -0.6734 1.4571 -2.6960 20370TIP3 OH217683 9.187 5.402 11.643 0.5696 -0.2569 0.2587 20370TIP3 H117684 9.201 5.441 11.730 1.3098 0.8702 -0.3417 20370TIP3 H217685 9.164 5.311 11.661 -0.3161 0.2184 1.6843 20371TIP3 OH217686 0.540 6.787 9.302 0.3478 0.2918 0.0605 20371TIP3 H117687 0.581 6.723 9.359 -0.3704 -1.8054 -1.6438 20371TIP3 H217688 0.610 6.847 9.278 1.7565 -1.4743 -0.4352 20372TIP3 OH217689 10.152 7.413 7.969 -0.1444 -0.2264 0.0822 20372TIP3 H117690 10.238 7.393 8.006 1.5780 0.8241 -2.9635 20372TIP3 H217691 10.144 7.508 7.978 -0.5156 -0.1984 -0.5111 20373TIP3 OH217692 6.914 10.457 2.664 -0.0230 0.0869 -0.3450 20373TIP3 H117693 6.979 10.522 2.691 -0.9646 1.4801 -1.3005 20373TIP3 H217694 6.897 10.478 2.572 -0.3687 -1.5246 -0.6742 20374TIP3 OH217695 0.622 3.301 11.828 -0.3285 -0.4325 0.6709 20374TIP3 H117696 0.652 3.211 11.842 -0.4561 -0.3408 1.5924 20374TIP3 H217697 0.552 3.313 11.892 -0.5512 0.2124 0.3145 20375TIP3 OH217698 9.701 9.788 1.455 -0.0580 -0.1269 0.1362 20375TIP3 H117699 9.728 9.720 1.393 0.9315 -0.7828 1.2610 20375TIP3 H217700 9.642 9.744 1.516 -0.8872 0.4754 -0.2174 20376TIP3 OH217701 0.857 6.348 10.954 0.0638 0.1844 0.0169 20376TIP3 H117702 0.769 6.322 10.927 0.5544 -1.9596 0.3166 20376TIP3 H217703 0.845 6.389 11.040 -0.7931 1.4889 -0.6885 20377TIP3 OH217704 8.129 7.390 12.144 -0.1170 0.3939 -0.2699 20377TIP3 H117705 8.160 7.301 12.163 2.2518 1.5951 2.0315 20377TIP3 H217706 8.037 7.378 12.121 0.5303 -2.8057 -1.7872 20378TIP3 OH217707 2.875 1.124 3.960 -0.1910 -0.0600 0.6942 20378TIP3 H117708 2.891 1.214 3.931 1.6057 -0.7214 -0.5272 20378TIP3 H217709 2.961 1.083 3.960 -1.2367 -2.5149 -1.2867 20379TIP3 OH217710 1.839 8.879 9.609 0.3137 0.0272 0.1469 20379TIP3 H117711 1.897 8.898 9.535 1.0709 -1.1966 0.3842 20379TIP3 H217712 1.788 8.958 9.621 -1.0409 -0.2823 -2.7834 20380TIP3 OH217713 0.186 4.435 9.583 0.4738 -0.6985 -0.4913 20380TIP3 H117714 0.224 4.523 9.580 0.1224 -0.5428 -0.4201 20380TIP3 H217715 0.216 4.394 9.502 1.4305 -0.8503 -0.0693 20381TIP3 OH217716 0.306 9.840 8.271 0.0691 -0.7780 0.4305 20381TIP3 H117717 0.397 9.817 8.254 -0.0867 -0.0336 -1.7384 20381TIP3 H217718 0.260 9.756 8.273 0.5415 -1.0670 -0.2895 20382TIP3 OH217719 0.499 11.270 8.961 0.6944 -0.5374 -0.1189 20382TIP3 H117720 0.509 11.359 8.994 -0.2077 -0.6120 0.4063 20382TIP3 H217721 0.427 11.276 8.898 1.1725 -0.7479 -0.6973 20383TIP3 OH217722 0.842 6.489 9.622 0.1059 0.5837 -1.2217 20383TIP3 H117723 0.898 6.509 9.696 -1.1830 1.1426 -0.3583 20383TIP3 H217724 0.873 6.404 9.591 -0.0260 -0.2171 0.6875 20384TIP3 OH217725 11.225 11.294 11.079 -0.4055 -0.4753 0.0000 20384TIP3 H117726 11.242 11.273 11.171 -2.0226 -0.4926 0.3123 20384TIP3 H217727 11.279 11.232 11.031 0.0559 -0.8248 0.9332 20385TIP3 OH217728 5.739 6.655 1.380 -0.1306 -0.0706 0.4562 20385TIP3 H117729 5.660 6.621 1.422 0.3837 -0.2754 1.2737 20385TIP3 H217730 5.786 6.577 1.351 -0.0021 0.0380 0.3710 20386TIP3 OH217731 8.758 2.744 10.045 0.5340 0.0046 0.4599 20386TIP3 H117732 8.750 2.675 10.111 1.0711 -0.3810 0.1368 20386TIP3 H217733 8.693 2.722 9.979 0.2508 0.1806 0.6828 20387TIP3 OH217734 3.829 10.212 1.783 -0.0845 0.7812 -0.2811 20387TIP3 H117735 3.791 10.188 1.868 -0.4085 -0.0004 -0.6411 20387TIP3 H217736 3.758 10.198 1.720 0.3099 0.8716 -0.7499 20388TIP3 OH217737 2.285 8.135 11.141 0.2718 -0.3524 0.4403 20388TIP3 H117738 2.365 8.185 11.155 -0.0340 0.0026 0.9488 20388TIP3 H217739 2.281 8.074 11.214 -0.2533 0.0803 0.7810 20389TIP3 OH217740 8.005 10.663 1.285 0.3581 0.1964 0.0305 20389TIP3 H117741 8.099 10.664 1.265 0.3501 0.6931 0.0065 20389TIP3 H217742 7.997 10.719 1.362 0.2497 -0.8599 0.8128 20390TIP3 OH217743 1.217 5.693 9.084 -0.4405 -0.5157 0.0788 20390TIP3 H117744 1.197 5.770 9.030 0.4329 -0.5494 -0.3092 20390TIP3 H217745 1.256 5.631 9.023 -1.6956 -1.5244 0.2619 20391TIP3 OH217746 10.542 1.142 0.008 0.4579 0.0263 0.5590 20391TIP3 H117747 10.557 1.072 0.072 2.3267 -1.0952 -0.9860 20391TIP3 H217748 10.628 1.185 0.000 -0.2570 1.4543 0.2667 20392TIP3 OH217749 4.728 0.259 11.403 0.1460 0.5158 -0.1591 20392TIP3 H117750 4.637 0.229 11.403 0.4114 -0.3786 -1.5213 20392TIP3 H217751 4.738 0.304 11.487 -1.5506 0.6493 0.0088 20393TIP3 OH217752 7.522 9.647 12.881 -0.0724 -0.1017 0.1059 20393TIP3 H117753 7.531 9.604 12.796 1.4451 -0.7987 0.5974 20393TIP3 H217754 7.560 9.734 12.868 0.6587 -0.4042 0.2149 20394TIP3 OH217755 6.695 5.513 0.203 -0.6884 0.1711 -0.0973 20394TIP3 H117756 6.718 5.594 0.248 -0.5484 0.4045 -0.5824 20394TIP3 H217757 6.618 5.536 0.150 -0.0826 0.2478 -0.9686 20395TIP3 OH217758 11.778 6.613 2.049 0.0754 -0.3889 0.4804 20395TIP3 H117759 11.850 6.676 2.041 -0.1585 0.0594 1.6196 20395TIP3 H217760 11.744 6.603 1.960 1.1581 -0.1514 0.0229 20396TIP3 OH217761 11.778 5.275 11.203 0.1525 0.4674 0.3679 20396TIP3 H117762 11.871 5.283 11.185 0.2585 -0.6062 0.3470 20396TIP3 H217763 11.748 5.208 11.141 -0.6968 1.0150 0.1693 20397TIP3 OH217764 6.713 8.096 1.164 -0.4849 0.5353 0.4379 20397TIP3 H117765 6.716 8.045 1.083 0.3500 -1.0195 1.4213 20397TIP3 H217766 6.627 8.076 1.201 0.1143 -0.7495 1.1735 20398TIP3 OH217767 6.470 4.136 2.056 -0.1727 0.4719 -0.6700 20398TIP3 H117768 6.515 4.121 2.139 -0.9970 -1.2788 -0.4978 20398TIP3 H217769 6.501 4.222 2.027 0.5126 0.9005 1.1972 20399TIP3 OH217770 1.647 5.342 10.785 0.3875 -0.3145 -0.4445 20399TIP3 H117771 1.662 5.431 10.817 0.8663 -0.1935 -0.9779 20399TIP3 H217772 1.720 5.326 10.725 1.0167 -1.5381 0.6106 20400TIP3 OH217773 10.552 2.116 2.682 0.0969 -0.1643 0.2091 20400TIP3 H117774 10.566 2.209 2.700 -0.7632 -0.3572 2.0088 20400TIP3 H217775 10.640 2.079 2.682 0.4613 0.6350 -0.6307 20401TIP3 OH217776 8.273 3.728 1.429 -0.1874 0.4232 0.1774 20401TIP3 H117777 8.210 3.658 1.417 -1.0948 1.0314 1.1463 20401TIP3 H217778 8.274 3.775 1.345 -0.8742 0.2758 0.0804 20402TIP3 OH217779 3.172 11.194 8.728 0.7816 0.0752 -0.0478 20402TIP3 H117780 3.175 11.197 8.824 3.7703 0.9001 -0.0685 20402TIP3 H217781 3.111 11.122 8.709 -0.1086 0.0516 2.4292 20403TIP3 OH217782 10.572 10.249 10.138 -0.1072 0.2233 -0.2605 20403TIP3 H117783 10.558 10.343 10.150 0.4401 0.3794 -0.7772 20403TIP3 H217784 10.506 10.208 10.194 0.5950 0.9033 1.1145 20404TIP3 OH217785 9.827 2.411 11.983 0.1734 -0.2841 -0.0864 20404TIP3 H117786 9.885 2.485 11.970 0.0173 -0.0958 0.2562 20404TIP3 H217787 9.802 2.384 11.895 1.1639 -0.6847 -0.2570 20405TIP3 OH217788 2.052 2.921 1.993 -0.3688 0.3214 -0.6585 20405TIP3 H117789 2.012 2.849 2.041 0.9462 0.2760 0.4235 20405TIP3 H217790 2.140 2.929 2.030 0.7691 0.2456 -3.1082 20406TIP3 OH217791 3.194 5.580 8.143 -0.3214 0.0194 -0.3735 20406TIP3 H117792 3.191 5.675 8.156 -0.2988 0.0068 -0.2778 20406TIP3 H217793 3.164 5.544 8.227 2.4123 -0.1264 0.6578 20407TIP3 OH217794 10.249 7.356 4.499 0.3706 0.1281 1.0071 20407TIP3 H117795 10.328 7.400 4.531 -0.0418 1.1875 0.6050 20407TIP3 H217796 10.267 7.263 4.514 1.1403 0.4253 2.1743 20408TIP3 OH217797 7.845 7.144 10.401 -0.0672 0.2400 0.0134 20408TIP3 H117798 7.938 7.121 10.412 -0.4455 -1.1538 0.4254 20408TIP3 H217799 7.846 7.214 10.336 1.2558 0.0921 -0.1621 20409TIP3 OH217800 11.142 4.778 11.825 -0.2547 0.0644 0.0379 20409TIP3 H117801 11.193 4.848 11.784 -0.3273 0.2935 0.3306 20409TIP3 H217802 11.203 4.733 11.882 0.1578 -1.0355 -1.2265 20410TIP3 OH217803 7.240 1.689 0.738 -0.1291 -0.4214 0.4822 20410TIP3 H117804 7.214 1.679 0.829 -0.2368 -1.0915 0.3827 20410TIP3 H217805 7.165 1.732 0.696 -0.1632 -0.3065 0.6608 20411TIP3 OH217806 4.439 0.086 0.056 0.4599 -0.4692 -0.3230 20411TIP3 H117807 4.444 -0.009 0.053 -0.6204 -0.5971 0.8956 20411TIP3 H217808 4.434 0.107 0.150 -1.5774 0.6108 -0.6216 20412TIP3 OH217809 6.163 11.619 0.847 -0.0958 0.0678 -0.0070 20412TIP3 H117810 6.104 11.550 0.877 1.4383 -0.5421 1.8135 20412TIP3 H217811 6.156 11.687 0.914 -0.0852 0.7897 -0.7299 20413TIP3 OH217812 2.357 3.466 3.151 -0.1029 -0.2401 -0.3002 20413TIP3 H117813 2.368 3.371 3.143 -0.6799 -0.3262 -0.1067 20413TIP3 H217814 2.277 3.477 3.201 0.3287 0.3481 0.2744 20414TIP3 OH217815 3.879 7.783 2.166 -0.0895 0.3760 0.4238 20414TIP3 H117816 3.808 7.727 2.197 -0.6821 0.6857 -0.3370 20414TIP3 H217817 3.956 7.754 2.215 -0.9507 0.7679 2.1062 20415TIP3 OH217818 9.769 1.931 12.078 0.1948 -0.0486 0.3049 20415TIP3 H117819 9.810 1.911 11.994 0.6729 -1.3097 0.8150 20415TIP3 H217820 9.741 2.022 12.070 -1.3251 -0.6102 -1.8667 20416TIP3 OH217821 8.300 6.418 1.372 -0.1175 0.2990 -0.3456 20416TIP3 H117822 8.370 6.428 1.307 0.5783 1.4017 0.5299 20416TIP3 H217823 8.231 6.478 1.342 -0.8481 -0.9969 -1.3636 20417TIP3 OH217824 9.614 5.754 8.930 -0.1355 -0.0020 -0.3319 20417TIP3 H117825 9.583 5.809 8.858 0.7417 -1.8937 -2.2833 20417TIP3 H217826 9.588 5.665 8.905 2.3488 -1.0369 0.3820 20418TIP3 OH217827 4.496 8.926 0.649 -0.0619 0.4521 0.3711 20418TIP3 H117828 4.521 8.880 0.729 -0.2563 -1.0366 -0.3912 20418TIP3 H217829 4.511 9.019 0.669 -0.5716 0.1617 2.2806 20419TIP3 OH217830 0.638 6.971 9.007 -0.3110 -0.0497 0.7152 20419TIP3 H117831 0.593 7.038 9.058 -0.3373 0.1768 0.3963 20419TIP3 H217832 0.703 6.934 9.067 -1.8654 -1.3915 1.6657 20420TIP3 OH217833 5.419 10.686 3.741 0.9818 -0.5909 -0.1394 20420TIP3 H117834 5.497 10.739 3.724 0.6993 -0.6482 -1.8818 20420TIP3 H217835 5.350 10.750 3.760 1.2797 -0.5064 0.7026 20421TIP3 OH217836 2.529 10.669 8.868 0.1150 -0.2646 0.6784 20421TIP3 H117837 2.441 10.706 8.855 -0.2111 -0.8238 1.2462 20421TIP3 H217838 2.514 10.587 8.914 0.9021 -0.6449 0.2811 20422TIP3 OH217839 0.715 2.853 3.814 0.1481 -0.1009 -0.4629 20422TIP3 H117840 0.791 2.904 3.787 -0.7411 1.7677 0.3993 20422TIP3 H217841 0.746 2.800 3.887 1.1212 -0.9333 -1.4545 20423TIP3 OH217842 8.895 6.534 0.293 0.6770 -0.1263 0.1167 20423TIP3 H117843 8.859 6.448 0.275 -1.4680 0.8152 -0.4855 20423TIP3 H217844 8.969 6.543 0.233 0.0614 -1.0428 -0.8166 20424TIP3 OH217845 4.638 3.600 2.653 0.6730 -0.4761 0.4110 20424TIP3 H117846 4.706 3.622 2.590 1.2574 -1.3053 0.7307 20424TIP3 H217847 4.602 3.517 2.622 -1.3137 0.6941 -0.6372 20425TIP3 OH217848 7.273 10.970 1.317 -0.2371 -0.1324 0.3766 20425TIP3 H117849 7.238 10.889 1.281 -1.8638 0.8290 -0.3116 20425TIP3 H217850 7.321 11.011 1.245 -0.6509 0.2024 0.2885 20426TIP3 OH217851 11.714 7.568 9.021 -0.4491 -0.8257 -0.0533 20426TIP3 H117852 11.703 7.595 8.929 -2.1742 -0.3348 0.2581 20426TIP3 H217853 11.628 7.533 9.046 -0.2958 -0.0680 1.6569 20427TIP3 OH217854 4.450 7.431 9.457 0.2048 -0.0946 0.1477 20427TIP3 H117855 4.457 7.474 9.373 1.2673 -1.0221 -0.2606 20427TIP3 H217856 4.481 7.495 9.521 -1.2985 0.8763 -0.0462 20428TIP3 OH217857 3.661 6.558 2.856 0.0140 -0.2684 -0.3236 20428TIP3 H117858 3.591 6.620 2.879 -0.3378 -0.5574 -0.6129 20428TIP3 H217859 3.690 6.522 2.940 -0.5148 -0.5055 -0.2414 20429TIP3 OH217860 3.156 7.627 1.232 0.5481 -0.0796 0.4530 20429TIP3 H117861 3.097 7.700 1.247 0.7901 0.4539 -1.0399 20429TIP3 H217862 3.107 7.550 1.259 -0.6868 0.3932 -0.3770 20430TIP3 OH217863 6.401 6.155 1.431 -0.7883 -0.2854 -0.2752 20430TIP3 H117864 6.312 6.168 1.396 -0.2124 -0.9961 -2.1108 20430TIP3 H217865 6.453 6.223 1.388 -0.4040 0.1085 0.7750 20431TIP3 OH217866 7.168 5.272 3.113 0.6100 0.2685 -0.1021 20431TIP3 H117867 7.124 5.188 3.102 -1.4046 1.1380 0.8932 20431TIP3 H217868 7.172 5.309 3.024 0.4410 -0.3683 -0.3772 20432TIP3 OH217869 0.408 9.632 2.376 0.1202 -0.3240 0.2157 20432TIP3 H117870 0.372 9.639 2.288 1.0050 -0.0375 -0.1283 20432TIP3 H217871 0.340 9.586 2.426 -0.3252 -0.6090 -0.6385 20433TIP3 OH217872 6.552 7.468 12.046 -0.5422 -0.1285 -0.3983 20433TIP3 H117873 6.567 7.388 12.097 -0.8115 -0.0103 -0.1367 20433TIP3 H217874 6.555 7.439 11.954 0.9014 -0.1835 -0.3551 20434TIP3 OH217875 7.232 6.587 4.883 0.4277 -0.2731 -0.1332 20434TIP3 H117876 7.258 6.520 4.820 -0.4194 -1.4381 0.7219 20434TIP3 H217877 7.311 6.605 4.933 1.2102 0.9315 -1.7176 20435TIP3 OH217878 2.355 0.739 9.410 0.4799 0.6609 0.5298 20435TIP3 H117879 2.423 0.768 9.471 0.6914 -1.4752 1.4037 20435TIP3 H217880 2.377 0.647 9.391 -0.6052 0.7471 -1.3689 20436TIP3 OH217881 4.912 5.301 9.503 -0.5202 -0.6471 0.4753 20436TIP3 H117882 4.819 5.317 9.489 -0.5013 -0.3576 0.6680 20436TIP3 H217883 4.956 5.378 9.468 -0.3555 -0.7552 0.4396 20437TIP3 OH217884 1.477 1.834 2.153 -0.0632 0.4501 -0.3026 20437TIP3 H117885 1.496 1.807 2.243 -1.6503 -0.7951 -0.3036 20437TIP3 H217886 1.561 1.866 2.119 0.6583 0.5355 1.4629 20438TIP3 OH217887 6.283 6.758 0.966 0.2776 -0.5689 0.2327 20438TIP3 H117888 6.190 6.740 0.953 0.2796 0.9616 -2.7858 20438TIP3 H217889 6.285 6.832 1.028 -0.4515 -1.1271 0.9312 20439TIP3 OH217890 8.633 2.284 1.538 0.5003 0.0593 -0.3305 20439TIP3 H117891 8.696 2.213 1.552 0.2567 0.2213 2.0254 20439TIP3 H217892 8.612 2.315 1.626 -0.4189 2.1853 -1.2241 20440TIP3 OH217893 7.215 0.721 10.776 -0.6142 0.7545 -0.1432 20440TIP3 H117894 7.179 0.647 10.825 -1.0727 1.0564 -0.0198 20440TIP3 H217895 7.213 0.692 10.685 -1.3305 0.8310 -0.1573 20441TIP3 OH217896 0.729 9.943 1.202 0.3269 0.0965 -0.6435 20441TIP3 H117897 0.774 9.987 1.130 0.6447 0.5005 -0.2083 20441TIP3 H217898 0.691 10.014 1.253 2.2302 0.0432 1.0027 20442TIP3 OH217899 6.916 6.506 1.682 0.3754 0.1957 0.0525 20442TIP3 H117900 6.844 6.565 1.705 -1.4874 -2.2398 0.8713 20442TIP3 H217901 6.995 6.552 1.710 -0.8831 2.6636 -0.2264 20443TIP3 OH217902 3.099 6.643 3.710 -0.1503 0.1860 -0.6172 20443TIP3 H117903 3.037 6.624 3.780 0.2375 -0.5410 -0.4620 20443TIP3 H217904 3.172 6.584 3.726 0.0928 0.2481 -1.4386 20444TIP3 OH217905 2.885 5.870 11.997 -0.1339 -0.2765 0.0480 20444TIP3 H117906 2.858 5.807 11.930 -1.5627 0.2299 0.1085 20444TIP3 H217907 2.975 5.846 12.018 -0.5225 -2.0612 -0.1769 20445TIP3 OH217908 5.827 7.182 4.044 0.2016 0.1524 -0.1215 20445TIP3 H117909 5.812 7.151 4.134 0.7125 3.2908 1.1896 20445TIP3 H217910 5.916 7.155 4.024 -0.3751 -1.8026 -0.3293 20446TIP3 OH217911 2.171 11.481 11.623 0.2641 -0.1796 -0.5068 20446TIP3 H117912 2.209 11.561 11.659 2.5256 -1.9536 1.3067 20446TIP3 H217913 2.104 11.456 11.686 -0.1786 0.0557 -0.8774 20447TIP3 OH217914 8.948 5.574 12.210 -0.3401 -0.2814 -0.2917 20447TIP3 H117915 8.974 5.651 12.261 -0.1258 -0.8557 0.5037 20447TIP3 H217916 9.015 5.565 12.143 0.4834 -0.6196 0.5435 20448TIP3 OH217917 4.550 7.619 3.331 -0.6098 0.1476 -0.1114 20448TIP3 H117918 4.455 7.614 3.318 -0.5628 -0.5525 -0.2306 20448TIP3 H217919 4.564 7.587 3.420 -0.4155 -0.5486 -0.3870 20449TIP3 OH217920 2.661 6.730 2.644 -0.3687 0.0897 -0.2343 20449TIP3 H117921 2.643 6.678 2.722 -1.4481 0.7624 -0.0230 20449TIP3 H217922 2.705 6.809 2.678 1.5491 -0.7739 -0.5812 20450TIP3 OH217923 10.427 1.990 11.932 -0.5544 -0.7641 0.1381 20450TIP3 H117924 10.433 1.971 12.025 1.6132 0.8085 0.3997 20450TIP3 H217925 10.407 2.084 11.928 0.0722 -0.6583 -0.9471 20451TIP3 OH217926 6.334 9.804 1.120 -0.6411 0.3281 0.0823 20451TIP3 H117927 6.377 9.721 1.140 -0.9244 0.4538 1.3094 20451TIP3 H217928 6.254 9.803 1.173 -0.2440 1.7149 0.7551 20452TIP3 OH217929 6.458 5.964 9.171 -0.3607 -0.2466 -1.0917 20452TIP3 H117930 6.372 5.996 9.200 -0.9053 0.3444 -3.2025 20452TIP3 H217931 6.453 5.869 9.184 -0.7783 -0.0691 0.1540 20453TIP3 OH217932 9.319 3.389 3.355 0.0466 -0.0915 0.1562 20453TIP3 H117933 9.281 3.304 3.333 -0.4824 0.3633 -0.7362 20453TIP3 H217934 9.409 3.385 3.322 0.2990 -0.6036 0.8794 20454TIP3 OH217935 10.759 0.441 11.366 -0.4832 0.3085 -0.1829 20454TIP3 H117936 10.707 0.512 11.404 -0.0778 0.0278 0.9352 20454TIP3 H217937 10.717 0.361 11.395 -0.5970 0.0710 -0.9630 20455TIP3 OH217938 5.532 8.892 2.423 -0.2092 -0.0211 0.7033 20455TIP3 H117939 5.486 8.942 2.356 -0.9495 0.0581 1.2596 20455TIP3 H217940 5.611 8.943 2.443 0.1428 -0.1694 -0.2701 20456TIP3 OH217941 8.650 6.511 3.471 -0.1933 0.4911 0.5109 20456TIP3 H117942 8.679 6.582 3.414 -0.1308 -0.2742 -0.4279 20456TIP3 H217943 8.630 6.554 3.555 -0.3105 1.6330 -0.0856 20457TIP3 OH217944 3.632 10.794 2.624 -0.1781 0.0879 -0.0979 20457TIP3 H117945 3.700 10.799 2.691 -1.3084 1.3853 1.0167 20457TIP3 H217946 3.583 10.714 2.645 1.1566 -1.0479 -1.1198 20458TIP3 OH217947 0.774 8.538 0.876 0.0631 -0.1525 -0.6324 20458TIP3 H117948 0.732 8.557 0.792 -0.3853 -1.0139 -0.6152 20458TIP3 H217949 0.867 8.549 0.860 -0.1723 4.3002 -0.0493 20459TIP3 OH217950 0.217 7.542 2.154 -0.0539 0.1279 -0.2054 20459TIP3 H117951 0.178 7.480 2.093 1.3285 0.9656 -2.0457 20459TIP3 H217952 0.219 7.625 2.106 1.1835 0.8010 0.9299 20460TIP3 OH217953 0.096 0.916 1.763 0.6031 0.7163 -0.4091 20460TIP3 H117954 0.064 0.897 1.675 -1.1657 1.9025 -0.0787 20460TIP3 H217955 0.144 0.998 1.753 0.1323 1.0160 -0.2191 20461TIP3 OH217956 9.806 5.432 3.111 -0.3033 -0.0371 0.1520 20461TIP3 H117957 9.751 5.359 3.140 -1.6742 0.5757 -0.7498 20461TIP3 H217958 9.753 5.510 3.129 -0.9426 0.4249 -3.1003 20462TIP3 OH217959 5.438 1.467 3.723 -0.5533 0.3459 -0.2039 20462TIP3 H117960 5.488 1.424 3.654 1.2090 -0.0301 1.2344 20462TIP3 H217961 5.504 1.498 3.785 -2.0088 1.7103 0.7431 20463TIP3 OH217962 11.511 8.452 11.295 -0.2411 0.1006 0.1995 20463TIP3 H117963 11.593 8.485 11.333 -0.0372 -0.5899 0.3731 20463TIP3 H217964 11.457 8.430 11.371 -0.6731 0.7401 0.0855 20464TIP3 OH217965 11.349 0.602 8.331 -0.1424 -0.2087 0.4262 20464TIP3 H117966 11.373 0.521 8.375 0.4705 0.3050 1.0637 20464TIP3 H217967 11.432 0.636 8.296 -0.1981 0.7124 1.1554 20465TIP3 OH217968 8.010 7.992 10.283 0.3404 0.3338 -0.4478 20465TIP3 H117969 7.932 7.946 10.314 0.9184 -0.1053 0.3844 20465TIP3 H217970 8.050 8.027 10.362 2.0281 -1.0806 -0.6205 20466TIP3 OH217971 1.182 5.267 12.229 0.0845 0.4443 0.0723 20466TIP3 H117972 1.112 5.308 12.179 -0.0143 2.6456 1.8564 20466TIP3 H217973 1.262 5.284 12.178 -0.1274 1.8182 0.1791 20467TIP3 OH217974 4.169 9.632 12.325 0.2039 0.6892 -0.6792 20467TIP3 H117975 4.263 9.623 12.342 -0.0886 -0.0490 0.7057 20467TIP3 H217976 4.130 9.554 12.365 -1.0448 1.1994 -0.8578 20468TIP3 OH217977 4.015 1.508 11.632 -0.1767 0.6139 0.3911 20468TIP3 H117978 4.013 1.424 11.587 2.5725 1.2474 -1.1652 20468TIP3 H217979 4.089 1.502 11.692 0.8422 2.2678 -0.6164 20469TIP3 OH217980 11.863 7.390 0.749 -0.4077 -0.0734 0.2398 20469TIP3 H117981 11.803 7.443 0.695 -0.3053 -0.4078 -0.2008 20469TIP3 H217982 11.840 7.414 0.839 -0.4978 0.5788 0.0512 20470TIP3 OH217983 10.349 3.075 3.966 -0.3869 0.3631 -0.1895 20470TIP3 H117984 10.442 3.097 3.959 -0.2242 -0.3185 -0.1684 20470TIP3 H217985 10.313 3.142 4.024 0.0899 0.6275 -0.1969 20471TIP3 OH217986 4.545 9.414 1.886 0.1812 0.1163 -0.6056 20471TIP3 H117987 4.633 9.414 1.849 -0.0441 -2.7203 -1.4163 20471TIP3 H217988 4.503 9.337 1.847 -1.6413 -0.3840 2.0309 20472TIP3 OH217989 1.578 0.324 0.454 -0.1590 0.2553 -0.0985 20472TIP3 H117990 1.633 0.262 0.406 -0.1851 -0.4167 0.7210 20472TIP3 H217991 1.618 0.410 0.436 0.4293 -0.0942 -0.4983 20473TIP3 OH217992 6.423 10.476 1.177 0.1854 -0.3116 0.1491 20473TIP3 H117993 6.359 10.427 1.229 0.6645 0.7595 1.8320 20473TIP3 H217994 6.379 10.558 1.157 0.8431 0.2352 0.9067 20474TIP3 OH217995 9.264 5.549 7.931 0.1561 0.5068 0.1033 20474TIP3 H117996 9.191 5.494 7.904 1.1016 -1.1495 0.7173 20474TIP3 H217997 9.318 5.491 7.986 1.9286 1.6352 -0.3555 20475TIP3 OH217998 10.933 7.584 3.601 0.0691 0.4946 -0.4304 20475TIP3 H117999 10.945 7.671 3.562 0.9214 0.0296 -1.2477 20475TIP3 H218000 10.998 7.580 3.671 -0.8626 0.9889 0.5061 20476TIP3 OH218001 5.637 7.765 2.560 0.0842 -0.1807 -0.0959 20476TIP3 H118002 5.614 7.768 2.467 0.1625 1.5188 -0.0953 20476TIP3 H218003 5.732 7.762 2.561 0.0691 -0.7403 -0.0637 20477TIP3 OH218004 9.895 1.781 2.705 0.6909 -0.1159 0.4789 20477TIP3 H118005 9.917 1.695 2.670 0.9096 0.4377 -0.7710 20477TIP3 H218006 9.868 1.763 2.796 0.9303 -1.4638 0.3060 20478TIP3 OH218007 6.161 4.110 1.287 -0.0919 -0.5603 0.6032 20478TIP3 H118008 6.079 4.113 1.337 0.0040 -1.4361 0.8296 20478TIP3 H218009 6.136 4.135 1.198 -0.5459 -0.5313 0.7372 20479TIP3 OH218010 9.519 6.222 9.524 0.5721 -0.2442 -0.1780 20479TIP3 H118011 9.513 6.278 9.601 -0.5064 -0.6866 0.0707 20479TIP3 H218012 9.609 6.232 9.494 0.5528 1.2091 0.1756 20480TIP3 OH218013 10.348 1.906 3.395 0.0649 -0.2857 -0.7752 20480TIP3 H118014 10.326 1.813 3.401 -0.5519 -0.1030 -0.1303 20480TIP3 H218015 10.317 1.933 3.309 0.3620 -0.7020 -1.0171 20481TIP3 OH218016 7.680 3.271 2.933 -0.4027 -0.0952 0.0209 20481TIP3 H118017 7.612 3.338 2.924 0.5412 1.2842 2.3302 20481TIP3 H218018 7.634 3.188 2.925 -1.9827 0.8103 -0.6042 20482TIP3 OH218019 8.566 5.320 1.943 0.2435 -0.1011 -0.0931 20482TIP3 H118020 8.478 5.296 1.973 -0.3816 1.6628 -0.4360 20482TIP3 H218021 8.603 5.237 1.911 -1.6878 -0.6947 -0.9446 20483TIP3 OH218022 7.624 10.260 8.657 -0.0251 -0.5682 0.8272 20483TIP3 H118023 7.570 10.318 8.711 -0.9058 0.2788 -0.8563 20483TIP3 H218024 7.689 10.319 8.617 0.4138 -1.1157 0.7279 20484TIP3 OH218025 0.487 6.646 2.549 0.1655 -0.5026 -0.0995 20484TIP3 H118026 0.535 6.569 2.582 -0.5997 -0.8320 0.2845 20484TIP3 H218027 0.477 6.702 2.626 -2.4431 -1.6906 0.5670 20485TIP3 OH218028 11.000 9.346 10.814 -0.1299 -0.8405 -0.2524 20485TIP3 H118029 11.063 9.363 10.883 -1.4257 -0.4640 0.8860 20485TIP3 H218030 11.048 9.361 10.732 0.8636 0.8044 0.5957 20486TIP3 OH218031 11.508 3.183 3.318 0.2262 0.1025 0.4197 20486TIP3 H118032 11.458 3.175 3.237 -0.0643 -0.9506 0.6876 20486TIP3 H218033 11.531 3.275 3.323 2.6293 -0.2280 -2.2720 20487TIP3 OH218034 0.182 1.986 1.354 -0.1908 -0.2240 -0.3012 20487TIP3 H118035 0.167 1.896 1.381 0.4924 -0.2756 -0.0750 20487TIP3 H218036 0.277 1.999 1.363 0.0045 -0.0900 -2.1998 20488TIP3 OH218037 2.225 11.350 4.643 -0.9694 -0.3912 0.6288 20488TIP3 H118038 2.314 11.383 4.638 -1.4888 1.2221 1.5949 20488TIP3 H218039 2.235 11.256 4.661 0.5077 -0.4324 -0.2388 20489TIP3 OH218040 0.520 1.952 12.157 -0.0926 0.0853 -0.5116 20489TIP3 H118041 0.542 1.880 12.217 0.1460 0.7960 0.2814 20489TIP3 H218042 0.599 1.964 12.104 0.0504 0.0952 -0.2991 20490TIP3 OH218043 4.588 3.627 1.066 -0.2917 0.1366 0.5331 20490TIP3 H118044 4.495 3.615 1.049 -0.6666 1.9736 1.1095 20490TIP3 H218045 4.630 3.610 0.982 -1.1268 -0.6872 0.2603 20491TIP3 OH218046 8.458 0.093 12.217 -0.1473 0.3877 -0.9558 20491TIP3 H118047 8.495 0.107 12.130 1.6906 2.7247 0.1232 20491TIP3 H218048 8.378 0.146 12.218 0.9512 2.1173 -0.5853 20492TIP3 OH218049 6.190 10.343 4.119 0.2672 -0.2386 -0.0010 20492TIP3 H118050 6.222 10.310 4.203 -0.5000 -0.1558 0.3343 20492TIP3 H218051 6.138 10.272 4.083 -0.0214 0.0015 -0.0589 20493TIP3 OH218052 9.816 11.140 1.944 -0.0940 0.1703 0.6473 20493TIP3 H118053 9.805 11.235 1.937 0.6495 0.1927 -0.3810 20493TIP3 H218054 9.780 11.118 2.031 -0.4623 1.3500 0.8118 20494TIP3 OH218055 9.743 5.857 2.802 -0.0157 -0.3179 -0.0133 20494TIP3 H118056 9.786 5.901 2.729 1.9675 1.3983 2.0496 20494TIP3 H218057 9.656 5.897 2.806 -0.9278 -1.8251 -2.5245 20495TIP3 OH218058 7.292 4.672 12.172 0.3795 0.0559 -0.4051 20495TIP3 H118059 7.230 4.727 12.220 -0.4990 0.0284 -1.4561 20495TIP3 H218060 7.239 4.598 12.141 0.7175 0.4614 -2.0430 20496TIP3 OH218061 5.943 5.349 0.167 -0.0462 -0.3683 -0.1071 20496TIP3 H118062 6.027 5.306 0.187 0.5544 1.3909 1.4227 20496TIP3 H218063 5.953 5.438 0.200 -2.4718 -0.0368 -0.0900 20497TIP3 OH218064 3.004 3.140 12.848 0.3029 0.2138 0.1667 20497TIP3 H118065 2.979 3.162 12.758 0.7206 -2.9013 -0.8394 20497TIP3 H218066 3.073 3.203 12.869 -0.9311 2.0880 -0.9977 20498TIP3 OH218067 4.840 2.101 2.501 -0.2793 0.4565 -0.2359 20498TIP3 H118068 4.787 2.139 2.571 1.7528 0.5953 1.3247 20498TIP3 H218069 4.887 2.176 2.464 -0.9744 0.3091 -1.4680 20499TIP3 OH218070 6.138 5.926 1.571 -0.1000 0.6176 -0.2990 20499TIP3 H118071 6.126 6.009 1.525 -0.2514 1.3463 0.9864 20499TIP3 H218072 6.050 5.890 1.578 0.1596 -0.4998 -2.3149 20500TIP3 OH218073 5.741 11.584 11.378 -0.1665 0.1647 -0.1134 20500TIP3 H118074 5.779 11.498 11.397 0.7267 0.5725 -0.0063 20500TIP3 H218075 5.790 11.645 11.434 -0.2337 0.8460 -0.7718 20501TIP3 OH218076 6.394 10.690 10.910 0.1915 -0.0099 -0.1845 20501TIP3 H118077 6.395 10.759 10.844 -0.0001 2.0247 1.8092 20501TIP3 H218078 6.313 10.706 10.960 1.8279 0.5356 2.4788 20502TIP3 OH218079 11.587 1.421 3.941 0.4408 -0.1678 -0.0487 20502TIP3 H118080 11.667 1.458 3.903 0.0333 0.7412 -0.0436 20502TIP3 H218081 11.525 1.419 3.868 0.0531 0.3905 0.2631 20503TIP3 OH218082 3.929 11.323 9.376 0.9261 0.8083 -0.9720 20503TIP3 H118083 3.850 11.363 9.341 -1.5964 -1.5956 1.3579 20503TIP3 H218084 3.930 11.349 9.468 0.5397 -2.2153 0.0087 20504TIP3 OH218085 10.665 0.578 2.124 0.1369 -0.0008 0.0617 20504TIP3 H118086 10.654 0.492 2.164 -1.5419 0.7199 1.2891 20504TIP3 H218087 10.592 0.629 2.158 1.7503 2.2784 0.3644 20505TIP3 OH218088 7.778 9.098 12.404 -0.4283 0.2166 -0.2476 20505TIP3 H118089 7.717 9.044 12.353 0.6787 -0.7726 -0.5689 20505TIP3 H218090 7.761 9.073 12.495 -1.0562 0.5511 -0.2648 20506TIP3 OH218091 6.864 11.175 11.693 0.3167 0.0114 0.1026 20506TIP3 H118092 6.892 11.086 11.715 -0.3338 -0.2988 -0.2950 20506TIP3 H218093 6.927 11.232 11.738 -1.0292 -0.5729 2.9801 20507TIP3 OH218094 6.295 5.220 9.234 -0.5155 0.0421 0.2998 20507TIP3 H118095 6.299 5.315 9.239 -1.3402 0.0508 1.3106 20507TIP3 H218096 6.245 5.195 9.312 -2.1681 -1.0838 -1.0758 20508TIP3 OH218097 6.153 3.337 9.909 -0.4840 -0.3661 1.2202 20508TIP3 H118098 6.145 3.244 9.933 -1.7604 0.0516 2.5550 20508TIP3 H218099 6.062 3.368 9.904 -0.0889 0.7003 0.2373 20509TIP3 OH218100 4.053 3.519 4.399 -0.3471 0.6641 -0.3789 20509TIP3 H118101 4.028 3.609 4.379 0.0897 0.6518 -1.0117 20509TIP3 H218102 3.978 3.466 4.370 0.2338 0.6561 -1.9482 20510TIP3 OH218103 1.535 9.398 8.468 -0.2919 0.3304 -0.8505 20510TIP3 H118104 1.630 9.402 8.460 -0.3667 -0.8969 -3.2470 20510TIP3 H218105 1.520 9.354 8.552 1.2893 -0.4365 -0.9365 20511TIP3 OH218106 5.565 8.572 12.754 -0.1431 0.3181 0.5133 20511TIP3 H118107 5.593 8.494 12.706 -2.9378 0.2345 -1.1414 20511TIP3 H218108 5.490 8.543 12.806 -1.0763 1.8222 0.0534 20512TIP3 OH218109 1.507 6.626 10.000 -0.1064 -0.1402 -0.0476 20512TIP3 H118110 1.553 6.709 9.993 0.2958 -0.4929 -2.3766 20512TIP3 H218111 1.490 6.616 10.094 -0.6244 2.7778 0.2616 20513TIP3 OH218112 2.349 10.810 8.528 0.0924 0.3306 -0.7377 20513TIP3 H118113 2.432 10.777 8.561 0.6229 2.0235 -0.2876 20513TIP3 H218114 2.285 10.787 8.595 0.4598 0.2971 -0.3972 20514TIP3 OH218115 4.512 11.744 4.474 -0.3390 -1.1741 -0.8561 20514TIP3 H118116 4.432 11.701 4.505 -0.4596 0.1684 0.8433 20514TIP3 H218117 4.485 11.834 4.456 0.6796 -0.8305 -0.7103 20515TIP3 OH218118 1.285 3.784 2.193 0.3418 -0.7594 0.0593 20515TIP3 H118119 1.216 3.718 2.185 -1.9830 1.6214 -0.9538 20515TIP3 H218120 1.316 3.796 2.103 -0.6806 0.8513 -0.1247 20516TIP3 OH218121 1.426 6.794 1.593 0.6304 0.1156 -0.3567 20516TIP3 H118122 1.356 6.774 1.655 1.1919 1.2967 0.6951 20516TIP3 H218123 1.422 6.723 1.529 -0.8732 -0.3755 0.2358 20517TIP3 OH218124 8.078 10.457 10.607 0.1714 -0.2237 0.1464 20517TIP3 H118125 8.110 10.397 10.674 0.7160 0.9407 0.9697 20517TIP3 H218126 8.114 10.424 10.525 0.0292 -1.3064 0.5037 20518TIP3 OH218127 5.103 1.886 3.126 0.9112 -0.4733 0.4273 20518TIP3 H118128 5.026 1.937 3.151 1.0637 0.7956 -1.4394 20518TIP3 H218129 5.139 1.855 3.208 -1.6309 -1.2164 1.3750 20519TIP3 OH218130 2.366 9.821 4.083 -0.3514 0.2476 -0.0477 20519TIP3 H118131 2.289 9.847 4.032 -0.3141 -0.1314 -0.3062 20519TIP3 H218132 2.338 9.741 4.128 0.2660 -0.5916 -1.0938 20520TIP3 OH218133 2.077 2.632 8.539 0.0081 0.1930 0.2240 20520TIP3 H118134 2.059 2.724 8.521 0.6298 0.1757 -0.5789 20520TIP3 H218135 2.011 2.584 8.489 0.5663 0.1896 -0.5452 20521TIP3 OH218136 5.131 8.947 9.759 0.9944 0.3590 0.0224 20521TIP3 H118137 5.090 9.034 9.753 1.5044 0.6114 0.0734 20521TIP3 H218138 5.059 8.888 9.780 0.2421 0.4066 -2.1652 20522TIP3 OH218139 2.174 7.390 0.818 0.1022 -0.1099 -0.0241 20522TIP3 H118140 2.224 7.456 0.770 -0.1110 -1.6065 -2.4425 20522TIP3 H218141 2.121 7.346 0.752 -0.5179 -2.0398 1.6350 20523TIP3 OH218142 10.951 2.060 8.428 0.0327 -0.9579 -0.6620 20523TIP3 H118143 10.947 2.153 8.453 -1.1188 -0.7423 -1.5639 20523TIP3 H218144 10.987 2.060 8.340 -1.9891 -1.1447 -1.5498 20524TIP3 OH218145 6.570 4.746 10.728 -0.3264 0.1577 0.6887 20524TIP3 H118146 6.644 4.709 10.777 -0.2928 0.2166 0.6830 20524TIP3 H218147 6.535 4.814 10.786 -0.7400 -0.2625 0.9418 20525TIP3 OH218148 10.363 10.814 11.099 -0.1587 0.1611 0.2053 20525TIP3 H118149 10.328 10.836 11.186 0.0080 -1.9713 0.8724 20525TIP3 H218150 10.447 10.773 11.116 -0.6932 -1.4775 -0.8406 20526TIP3 OH218151 5.052 2.717 3.157 -0.1610 -0.1146 -0.0044 20526TIP3 H118152 5.120 2.775 3.121 -0.4532 0.2508 0.0254 20526TIP3 H218153 5.036 2.751 3.245 1.2848 -1.6312 0.9004 20527TIP3 OH218154 5.718 8.862 10.718 1.1066 0.2217 -0.3399 20527TIP3 H118155 5.643 8.919 10.732 0.1189 -1.1440 0.1623 20527TIP3 H218156 5.751 8.885 10.631 0.2451 0.9870 -0.4732 20528TIP3 OH218157 10.213 1.988 9.293 -0.0905 0.3082 0.1466 20528TIP3 H118158 10.171 2.026 9.216 -0.8748 -0.4661 0.1716 20528TIP3 H218159 10.206 2.055 9.360 -0.0340 0.7248 -0.2635 20529TIP3 OH218160 11.128 9.478 12.606 -0.1251 0.3682 0.3507 20529TIP3 H118161 11.047 9.430 12.589 0.5237 -0.5858 -0.0947 20529TIP3 H218162 11.098 9.565 12.633 -1.2925 0.1714 -0.2308 20530TIP3 OH218163 2.032 3.468 12.041 0.2954 -0.7818 0.3740 20530TIP3 H118164 1.985 3.523 12.103 0.3154 0.4994 -0.7130 20530TIP3 H218165 2.014 3.378 12.070 -2.0387 -0.3145 0.5513 20531TIP3 OH218166 5.148 5.762 3.376 0.4050 0.5197 -0.0144 20531TIP3 H118167 5.117 5.708 3.303 -0.4309 0.5254 0.3355 20531TIP3 H218168 5.209 5.823 3.335 -0.0677 0.5335 -0.7140 20532TIP3 OH218169 6.904 2.695 1.659 0.8152 -0.4302 0.5755 20532TIP3 H118170 6.823 2.666 1.617 1.0196 0.0755 -0.1814 20532TIP3 H218171 6.973 2.674 1.597 1.1135 0.3908 0.6172 20533TIP3 OH218172 0.857 6.818 0.057 -0.3969 -0.1520 -0.3386 20533TIP3 H118173 0.924 6.873 0.098 -0.3044 -0.4299 -0.1082 20533TIP3 H218174 0.898 6.731 0.052 -0.6545 -0.2697 -0.4083 20534TIP3 OH218175 10.157 9.502 1.822 -0.3687 -0.4106 -0.3419 20534TIP3 H118176 10.251 9.517 1.832 -0.0078 -1.6557 -1.4756 20534TIP3 H218177 10.142 9.506 1.727 -1.3316 -0.8488 -0.2251 20535TIP3 OH218178 11.868 8.099 3.093 -0.5156 0.1992 0.1766 20535TIP3 H118179 11.914 8.152 3.158 -1.0798 1.9113 -0.7625 20535TIP3 H218180 11.794 8.061 3.140 1.5114 -2.3314 1.6373 20536TIP3 OH218181 5.680 4.545 3.588 0.8847 0.6397 0.0360 20536TIP3 H118182 5.655 4.608 3.656 0.0788 2.0092 -1.4680 20536TIP3 H218183 5.670 4.460 3.630 0.2404 1.4329 1.5803 20537TIP3 OH218184 0.110 10.604 2.894 0.1830 0.1473 -0.2179 20537TIP3 H118185 0.140 10.661 2.965 2.8490 1.7015 -2.4106 20537TIP3 H218186 0.067 10.663 2.832 -1.5863 -1.0942 -0.2560 20538TIP3 OH218187 0.295 5.972 10.341 0.0621 0.2179 0.6979 20538TIP3 H118188 0.376 5.924 10.359 0.7301 0.2703 -1.8045 20538TIP3 H218189 0.318 6.063 10.357 0.2631 0.1601 0.7476 20539TIP3 OH218190 8.325 5.032 4.141 0.2297 -0.1044 0.4133 20539TIP3 H118191 8.306 4.954 4.090 -2.1535 -0.7229 2.0748 20539TIP3 H218192 8.397 5.006 4.199 0.7597 -0.4175 -0.3747 20540TIP3 OH218193 7.002 4.821 8.937 0.1802 0.2747 0.0593 20540TIP3 H118194 7.006 4.798 8.844 -0.6168 2.1128 -0.4699 20540TIP3 H218195 6.991 4.738 8.982 -1.3704 -0.5020 -1.6376 20541TIP3 OH218196 5.575 11.815 2.854 -0.1696 -0.0652 -0.0232 20541TIP3 H118197 5.540 11.888 2.803 -0.9176 -1.6861 -1.9459 20541TIP3 H218198 5.670 11.825 2.848 -0.2365 1.3978 0.7920 20542TIP3 OH218199 7.012 9.084 10.569 -0.2943 0.4948 1.1137 20542TIP3 H118200 6.926 9.044 10.557 0.7500 -1.5687 -0.0597 20542TIP3 H218201 7.010 9.162 10.514 -0.6193 -0.8468 -0.8546 20543TIP3 OH218202 4.615 0.746 10.048 0.2337 -0.3545 -0.4746 20543TIP3 H118203 4.684 0.780 9.992 0.1233 -0.6548 -0.7983 20543TIP3 H218204 4.534 0.784 10.013 0.0150 -1.5940 -1.3692 20544TIP3 OH218205 3.708 11.350 3.254 -0.3040 -0.5545 -0.1272 20544TIP3 H118206 3.657 11.368 3.333 1.3553 1.7948 0.4967 20544TIP3 H218207 3.787 11.306 3.286 -0.2417 -0.8235 -0.6399 20545TIP3 OH218208 4.847 4.241 8.783 0.0647 -0.2885 -0.0934 20545TIP3 H118209 4.907 4.312 8.759 0.4678 -0.5366 0.1758 20545TIP3 H218210 4.775 4.286 8.829 0.7867 -0.1552 0.9208 20546TIP3 OH218211 7.282 8.802 2.533 -0.3287 -0.2204 0.4962 20546TIP3 H118212 7.262 8.875 2.474 -3.5654 -0.7498 0.7954 20546TIP3 H218213 7.345 8.839 2.595 -0.2813 1.6682 -0.5969 20547TIP3 OH218214 9.082 6.384 1.131 -0.1162 -0.4947 0.2217 20547TIP3 H118215 9.147 6.345 1.190 -1.2289 -0.7924 1.3156 20547TIP3 H218216 9.081 6.477 1.154 -0.5860 -0.6195 0.7431 20548TIP3 OH218217 2.723 1.202 1.136 -0.3765 -0.0465 -0.2047 20548TIP3 H118218 2.801 1.255 1.121 0.4511 -0.9219 0.8389 20548TIP3 H218219 2.686 1.187 1.048 -1.4028 3.2822 -0.4668 20549TIP3 OH218220 2.612 0.890 10.784 0.4493 0.0432 0.3961 20549TIP3 H118221 2.516 0.887 10.785 0.3690 -0.8483 -2.2159 20549TIP3 H218222 2.636 0.917 10.873 -2.2560 2.1002 0.6431 20550TIP3 OH218223 7.937 4.452 2.213 0.9663 -0.2520 -0.0347 20550TIP3 H118224 7.849 4.487 2.228 1.6408 0.8461 1.5874 20550TIP3 H218225 7.962 4.487 2.128 0.2962 0.4039 0.0241 20551TIP3 OH218226 10.561 6.333 9.750 0.0618 -0.1643 0.8756 20551TIP3 H118227 10.490 6.323 9.813 1.8207 -0.4728 2.9268 20551TIP3 H218228 10.601 6.417 9.772 -1.6046 1.7116 -2.4506 20552TIP3 OH218229 5.365 10.931 11.026 -0.1321 -0.2212 -0.3707 20552TIP3 H118230 5.418 10.953 11.103 0.2811 -0.1910 -0.6616 20552TIP3 H218231 5.388 10.998 10.962 -1.5341 0.6100 -0.0472 20553TIP3 OH218232 6.562 7.725 11.507 -0.4139 0.0447 0.3408 20553TIP3 H118233 6.657 7.723 11.513 -0.3974 -0.6336 -0.1199 20553TIP3 H218234 6.542 7.816 11.482 0.2186 -0.2392 -1.2912 20554TIP3 OH218235 1.903 1.290 10.013 0.0472 1.2150 0.0041 20554TIP3 H118236 1.888 1.267 9.921 0.1549 -0.8424 0.4707 20554TIP3 H218237 1.988 1.252 10.034 -0.5641 0.4960 1.3033 20555TIP3 OH218238 3.083 7.355 1.870 -0.4871 -0.1370 0.6255 20555TIP3 H118239 3.047 7.428 1.920 0.1757 -0.3403 1.4198 20555TIP3 H218240 3.008 7.299 1.853 -1.5482 1.8912 -2.1855 20556TIP3 OH218241 5.839 4.901 4.401 0.4246 -0.3074 -0.2387 20556TIP3 H118242 5.774 4.831 4.395 2.7557 -2.5947 -0.6485 20556TIP3 H218243 5.886 4.883 4.482 -0.1663 2.0602 0.7245 20557TIP3 OH218244 10.228 1.559 10.828 -0.2786 0.6684 0.3493 20557TIP3 H118245 10.303 1.617 10.836 0.3144 -0.0198 -0.0507 20557TIP3 H218246 10.220 1.544 10.734 0.2024 -0.6610 0.4966 20558TIP3 OH218247 1.151 3.552 10.120 -0.0373 0.6496 -0.3340 20558TIP3 H118248 1.208 3.511 10.186 -0.4235 1.2525 0.3808 20558TIP3 H218249 1.212 3.580 10.051 0.2910 -0.6602 -0.6062 20559TIP3 OH218250 8.375 10.929 8.710 0.2485 -0.4586 0.0864 20559TIP3 H118251 8.358 11.004 8.767 0.0576 -0.0400 -0.5100 20559TIP3 H218252 8.308 10.865 8.735 -3.1715 1.5625 -2.9451 20560TIP3 OH218253 8.072 2.617 8.639 -0.1627 1.1511 -0.3660 20560TIP3 H118254 8.123 2.680 8.588 0.8286 1.7065 1.2240 20560TIP3 H218255 8.138 2.566 8.686 -1.0362 0.9011 0.6196 20561TIP3 OH218256 1.243 2.685 0.800 0.0068 0.1994 -0.2049 20561TIP3 H118257 1.243 2.595 0.832 -0.3080 0.5942 0.9837 20561TIP3 H218258 1.319 2.725 0.842 -0.7713 0.9015 0.5795 20562TIP3 OH218259 8.655 3.835 2.348 0.9503 0.2875 -0.3357 20562TIP3 H118260 8.598 3.905 2.381 0.7017 0.4048 -0.9897 20562TIP3 H218261 8.673 3.781 2.424 -0.8059 -0.2843 -0.2864 20563TIP3 OH218262 7.740 4.256 2.824 0.0466 0.9111 -0.7318 20563TIP3 H118263 7.664 4.262 2.882 -0.0302 -0.3042 -0.6780 20563TIP3 H218264 7.796 4.329 2.849 0.1102 0.3096 1.0249 20564TIP3 OH218265 11.830 11.564 3.544 -0.4546 -0.3174 -0.1166 20564TIP3 H118266 11.875 11.645 3.571 1.0999 -0.6456 -1.5720 20564TIP3 H218267 11.768 11.547 3.615 -0.1537 1.6315 0.6833 20565TIP3 OH218268 6.812 8.796 11.861 0.2219 -0.4265 0.0575 20565TIP3 H118269 6.797 8.808 11.955 -0.4806 0.9811 -0.1937 20565TIP3 H218270 6.827 8.703 11.850 -0.5486 -0.7422 1.4591 20566TIP3 OH218271 11.048 7.685 4.147 -0.2387 0.5309 0.7151 20566TIP3 H118272 11.128 7.637 4.128 0.2967 1.3625 0.8122 20566TIP3 H218273 10.997 7.626 4.202 0.2995 -0.0105 0.6459 20567TIP3 OH218274 6.066 2.981 11.831 -0.5213 0.2261 0.3499 20567TIP3 H118275 6.135 2.984 11.897 1.0072 -2.3768 -0.9376 20567TIP3 H218276 6.079 3.060 11.778 -1.8644 2.4402 3.0436 20568TIP3 OH218277 8.777 1.575 0.621 0.4353 0.1736 -0.3683 20568TIP3 H118278 8.739 1.511 0.681 -0.1557 1.7892 1.0267 20568TIP3 H218279 8.869 1.548 0.612 0.8229 0.4912 2.1115 20569TIP3 OH218280 9.587 9.407 4.273 0.6544 0.2376 0.3765 20569TIP3 H118281 9.660 9.440 4.325 0.1380 2.3078 -0.1063 20569TIP3 H218282 9.574 9.473 4.205 -0.3719 -1.1035 -0.7912 20570TIP3 OH218283 11.759 10.394 11.085 0.6802 -0.2771 0.0630 20570TIP3 H118284 11.742 10.481 11.121 -0.2072 -1.5129 2.9527 20570TIP3 H218285 11.841 10.367 11.125 0.9742 -0.7826 -0.8449 20571TIP3 OH218286 3.360 8.341 3.401 -0.5428 0.4277 -0.0226 20571TIP3 H118287 3.364 8.431 3.433 -1.2148 0.0186 1.2570 20571TIP3 H218288 3.266 8.323 3.392 -0.4587 -0.6049 1.0810 20572TIP3 OH218289 1.764 10.006 10.666 0.2671 0.3133 0.2885 20572TIP3 H118290 1.820 9.958 10.605 1.7958 -0.1996 2.0091 20572TIP3 H218291 1.689 9.949 10.680 0.7966 -0.3981 0.2805 20573TIP3 OH218292 11.860 3.361 0.250 -0.0233 0.5030 0.5201 20573TIP3 H118293 11.768 3.354 0.275 0.0392 -1.1760 0.3802 20573TIP3 H218294 11.908 3.330 0.327 0.3512 -0.0561 0.0679 20574TIP3 OH218295 0.754 11.317 0.109 0.1597 -0.0854 -0.0914 20574TIP3 H118296 0.721 11.269 0.185 2.7759 -1.0611 0.5231 20574TIP3 H218297 0.729 11.263 0.034 1.2864 -1.4122 0.4431 20575TIP3 OH218298 0.661 6.941 12.756 -0.3349 0.0337 0.1286 20575TIP3 H118299 0.580 6.945 12.807 -0.3173 -1.0263 0.2673 20575TIP3 H218300 0.730 6.933 12.821 -0.3566 -1.8861 -0.0373 20576TIP3 OH218301 6.298 4.350 3.104 0.1822 0.2041 -0.3772 20576TIP3 H118302 6.297 4.294 3.026 -0.5783 -0.5757 0.1799 20576TIP3 H218303 6.264 4.434 3.072 -0.4758 -0.2142 -0.8189 20577TIP3 OH218304 8.640 2.579 10.284 -0.1562 0.2227 -0.3774 20577TIP3 H118305 8.641 2.486 10.259 0.4281 -0.4575 1.9652 20577TIP3 H218306 8.551 2.608 10.265 -0.7373 -1.1953 0.0669 20578TIP3 OH218307 4.086 4.249 0.139 -0.5083 -0.0536 0.1196 20578TIP3 H118308 4.019 4.203 0.189 -0.0722 1.0123 1.7593 20578TIP3 H218309 4.048 4.335 0.120 -0.6004 -0.3709 -1.2907 20579TIP3 OH218310 1.185 1.702 8.755 0.9543 0.7516 0.1831 20579TIP3 H118311 1.146 1.615 8.745 0.7278 0.7635 0.9060 20579TIP3 H218312 1.110 1.760 8.772 0.6106 1.7539 -3.6864 20580TIP3 OH218313 9.083 8.535 2.829 0.2990 -0.5436 -0.8572 20580TIP3 H118314 9.039 8.537 2.744 -1.3084 -2.1196 -0.1095 20580TIP3 H218315 9.082 8.443 2.855 0.6880 -0.0797 0.9179 20581TIP3 OH218316 10.124 1.593 1.300 -0.6628 0.1743 0.1741 20581TIP3 H118317 10.208 1.638 1.294 0.7837 -2.4388 -0.6411 20581TIP3 H218318 10.063 1.648 1.251 1.3565 0.5111 -2.1494 20582TIP3 OH218319 5.622 5.479 8.153 -0.2145 0.5175 -0.1364 20582TIP3 H118320 5.713 5.492 8.129 -0.5231 -0.5496 -2.1474 20582TIP3 H218321 5.579 5.562 8.132 0.3267 1.1686 1.2153 20583TIP3 OH218322 5.659 6.600 1.047 -0.0294 0.2878 0.1514 20583TIP3 H118323 5.637 6.519 1.093 1.7434 0.0716 0.6940 20583TIP3 H218324 5.661 6.575 0.954 -2.6945 0.5132 -0.0387 20584TIP3 OH218325 1.657 0.543 2.839 0.3038 -0.2782 0.3015 20584TIP3 H118326 1.601 0.564 2.913 1.1818 -0.8101 1.1360 20584TIP3 H218327 1.688 0.454 2.856 0.7432 -0.3003 -0.5611 20585TIP3 OH218328 3.408 9.447 1.085 -0.3586 -0.5447 0.9827 20585TIP3 H118329 3.499 9.424 1.066 0.1760 -0.6970 3.4452 20585TIP3 H218330 3.386 9.397 1.163 -1.9272 0.9756 1.5869 20586TIP3 OH218331 2.670 11.235 9.617 1.0728 0.2624 -0.0617 20586TIP3 H118332 2.644 11.254 9.707 -1.2986 -0.4097 -0.5354 20586TIP3 H218333 2.755 11.191 9.625 1.5816 1.4374 1.7018 20587TIP3 OH218334 11.586 9.322 9.064 0.3371 -0.5853 0.0861 20587TIP3 H118335 11.574 9.256 9.133 -0.4685 -0.2801 0.2504 20587TIP3 H218336 11.578 9.406 9.110 0.4651 -0.3790 -0.2667 20588TIP3 OH218337 7.563 8.103 2.435 0.3062 -0.0575 0.0706 20588TIP3 H118338 7.587 8.142 2.519 -0.1719 0.3530 0.0221 20588TIP3 H218339 7.470 8.126 2.424 0.1747 -0.7241 -0.2292 20589TIP3 OH218340 10.137 11.160 9.639 -0.0184 0.2565 -0.5295 20589TIP3 H118341 10.206 11.141 9.576 -0.1078 -0.1009 -0.5203 20589TIP3 H218342 10.150 11.252 9.662 -0.3916 0.5732 -1.5634 20590TIP3 OH218343 1.644 0.031 0.914 -0.2821 -0.4386 -0.1395 20590TIP3 H118344 1.648 -0.052 0.866 -1.5242 -0.6356 0.0532 20590TIP3 H218345 1.676 0.096 0.852 1.4630 -1.1500 -0.0307 20591TIP3 OH218346 5.104 2.580 1.000 -0.0588 0.0076 -0.3282 20591TIP3 H118347 5.036 2.636 0.962 0.0897 -0.1076 -0.7647 20591TIP3 H218348 5.178 2.639 1.016 -0.2810 0.1455 0.2061 20592TIP3 OH218349 0.507 11.091 0.743 -0.5618 0.4500 -0.4512 20592TIP3 H118350 0.476 11.076 0.653 0.0924 -0.5016 -0.5370 20592TIP3 H218351 0.521 11.185 0.747 0.7085 0.3771 -1.8279 20593TIP3 OH218352 3.347 8.250 0.262 0.1026 0.0244 -0.2662 20593TIP3 H118353 3.271 8.270 0.316 -0.1721 0.0469 -0.6524 20593TIP3 H218354 3.369 8.159 0.283 -0.6493 -0.3106 -0.8757 20594TIP3 OH218355 7.587 1.253 11.984 0.3778 -0.5109 0.2712 20594TIP3 H118356 7.647 1.216 11.919 0.6332 -0.6577 0.5879 20594TIP3 H218357 7.504 1.209 11.967 0.1444 0.2559 -0.6725 20595TIP3 OH218358 2.409 4.417 12.721 -0.6892 0.2471 0.9867 20595TIP3 H118359 2.387 4.502 12.759 -0.8641 0.0617 1.2982 20595TIP3 H218360 2.335 4.361 12.742 -0.3856 -0.0966 1.1402 20596TIP3 OH218361 11.183 0.550 11.231 -0.2004 0.1281 0.3134 20596TIP3 H118362 11.101 0.590 11.203 -1.0826 -1.2461 0.8298 20596TIP3 H218363 11.251 0.614 11.209 -1.4848 1.6088 0.5730 20597TIP3 OH218364 9.017 7.890 4.586 0.7542 0.0360 -0.3722 20597TIP3 H118365 8.994 7.904 4.495 -2.3889 -0.9899 0.1274 20597TIP3 H218366 8.973 7.960 4.634 -1.0344 -1.6444 0.6152 20598TIP3 OH218367 0.035 5.753 2.795 0.3043 -0.0414 -0.6070 20598TIP3 H118368 0.076 5.825 2.747 -0.0803 0.3624 -0.3295 20598TIP3 H218369 -0.000 5.793 2.874 0.4153 -0.6007 -0.2656 20599TIP3 OH218370 8.880 1.449 8.700 0.1173 0.1296 0.0957 20599TIP3 H118371 8.933 1.529 8.694 -0.1569 0.4235 1.2765 20599TIP3 H218372 8.850 1.433 8.610 -0.3146 1.7012 -0.0720 20600TIP3 OH218373 4.133 9.120 1.191 0.0508 0.4718 0.2988 20600TIP3 H118374 4.108 9.033 1.221 0.6395 0.3797 0.5327 20600TIP3 H218375 4.172 9.105 1.105 -1.5077 0.7189 -0.4905 20601TIP3 OH218376 3.365 5.983 4.248 -0.1689 0.0704 0.4504 20601TIP3 H118377 3.415 5.914 4.293 2.5392 1.5586 -0.0678 20601TIP3 H218378 3.274 5.956 4.257 0.4389 -1.3652 4.0414 20602TIP3 OH218379 5.722 3.826 9.205 -0.5230 -0.0676 -0.0120 20602TIP3 H118380 5.796 3.886 9.205 -0.8476 0.5376 -3.1950 20602TIP3 H218381 5.692 3.824 9.296 1.3582 2.2252 0.7543 20603TIP3 OH218382 9.245 2.536 4.050 -0.4702 -0.2759 0.3193 20603TIP3 H118383 9.169 2.573 4.094 -2.0694 -2.2239 -0.6372 20603TIP3 H218384 9.286 2.480 4.115 0.8938 1.6110 1.1908 20604TIP3 OH218385 6.785 8.974 9.040 0.3488 0.4343 0.2332 20604TIP3 H118386 6.847 8.911 9.003 0.4233 -0.7307 2.2013 20604TIP3 H218387 6.703 8.959 8.992 -0.0934 -2.3394 1.6645 20605TIP3 OH218388 0.530 4.637 8.872 0.2350 0.3617 -0.7225 20605TIP3 H118389 0.598 4.705 8.876 0.0261 0.5699 -0.7344 20605TIP3 H218390 0.451 4.683 8.845 -0.7073 0.7535 2.3062 20606TIP3 OH218391 2.752 5.663 8.857 0.4187 0.8285 0.6001 20606TIP3 H118392 2.671 5.612 8.866 1.5908 -0.9118 1.7975 20606TIP3 H218393 2.724 5.745 8.815 -2.1743 0.8227 2.1173 20607TIP3 OH218394 6.047 1.551 12.034 -0.1126 0.4626 -0.1384 20607TIP3 H118395 6.086 1.627 12.077 -1.7257 1.3567 -0.1742 20607TIP3 H218396 6.073 1.558 11.943 1.4246 -0.1728 0.2273 20608TIP3 OH218397 1.315 1.544 7.946 0.6980 0.0405 -0.2113 20608TIP3 H118398 1.326 1.635 7.921 0.5124 0.7804 2.1913 20608TIP3 H218399 1.220 1.528 7.938 0.3466 0.8704 1.7413 20609TIP3 OH218400 8.627 11.362 9.601 -0.3057 0.4542 -0.6749 20609TIP3 H118401 8.655 11.332 9.687 0.9461 -1.2725 -1.6411 20609TIP3 H218402 8.531 11.359 9.605 -0.2853 1.1130 0.8759 20610TIP3 OH218403 4.256 10.725 10.466 0.4273 -0.0360 0.4645 20610TIP3 H118404 4.199 10.768 10.529 -1.6361 0.7389 -1.7637 20610TIP3 H218405 4.202 10.657 10.426 0.8410 0.9502 -1.9829 20611TIP3 OH218406 9.396 6.767 2.874 -0.7385 0.0761 0.0220 20611TIP3 H118407 9.384 6.677 2.843 -2.0616 -0.1104 0.9816 20611TIP3 H218408 9.333 6.818 2.823 0.2618 0.5371 -0.7764 20612TIP3 OH218409 9.987 11.507 3.521 0.4880 -0.1738 -0.7285 20612TIP3 H118410 9.921 11.438 3.521 0.4213 -0.1126 -1.0544 20612TIP3 H218411 9.937 11.588 3.530 0.5817 -0.1782 -0.1351 20613TIP3 OH218412 9.684 10.832 2.559 0.4678 -0.0629 -0.2262 20613TIP3 H118413 9.766 10.881 2.560 0.0740 0.5985 0.9059 20613TIP3 H218414 9.617 10.897 2.578 -0.2115 -0.7856 -0.1089 20614TIP3 OH218415 7.114 4.138 3.378 -0.5860 -0.0049 0.2384 20614TIP3 H118416 7.166 4.100 3.308 -3.1222 -1.6510 -0.9265 20614TIP3 H218417 7.094 4.064 3.436 -1.1627 0.6791 0.9335 20615TIP3 OH218418 7.807 1.034 1.504 0.4451 -0.3789 0.1309 20615TIP3 H118419 7.821 1.020 1.598 0.0728 -1.6027 0.0278 20615TIP3 H218420 7.802 0.946 1.467 -3.4087 -0.1349 -0.4227 20616TIP3 OH218421 11.723 3.113 0.579 0.3734 0.2468 0.0500 20616TIP3 H118422 11.642 3.072 0.550 -0.3924 3.0706 -2.1776 20616TIP3 H218423 11.764 3.047 0.635 -2.9397 -1.6536 0.4815 20617TIP3 OH218424 3.288 10.690 0.513 0.0450 -0.0710 0.1578 20617TIP3 H118425 3.219 10.656 0.570 -0.6243 0.0948 -0.5251 20617TIP3 H218426 3.325 10.613 0.471 -1.2250 -0.0391 -1.1147 20618TIP3 OH218427 4.677 3.712 2.214 -0.0170 -0.5181 0.6913 20618TIP3 H118428 4.706 3.798 2.183 2.4186 -0.9184 1.6219 20618TIP3 H218429 4.641 3.670 2.136 0.9645 0.4852 -0.3562 20619TIP3 OH218430 8.957 4.423 3.359 0.3839 -0.1673 0.4540 20619TIP3 H118431 8.975 4.509 3.322 -0.2047 -0.5315 -0.7194 20619TIP3 H218432 8.886 4.438 3.422 1.1377 0.3899 1.1992 20620TIP3 OH218433 5.890 3.817 12.880 0.3355 0.1817 -0.1681 20620TIP3 H118434 5.842 3.770 12.947 0.1366 2.0455 1.0707 20620TIP3 H218435 5.978 3.827 12.915 0.5577 0.1598 -0.7020 20621TIP3 OH218436 5.822 4.369 4.260 0.2325 -0.1248 0.3171 20621TIP3 H118437 5.825 4.344 4.167 0.0489 -1.3150 0.6097 20621TIP3 H218438 5.888 4.437 4.268 0.7470 -0.4954 -0.5622 20622TIP3 OH218439 9.840 4.279 4.233 -0.2715 0.3099 -0.4190 20622TIP3 H118440 9.876 4.254 4.148 -0.0282 0.6578 -0.4230 20622TIP3 H218441 9.886 4.223 4.296 0.3464 0.8040 -0.4165 20623TIP3 OH218442 9.422 11.324 2.345 0.2466 -0.2820 0.4887 20623TIP3 H118443 9.442 11.417 2.353 -0.7905 0.0871 -0.8290 20623TIP3 H218444 9.487 11.291 2.282 0.4268 -0.4001 0.7313 20624TIP3 OH218445 0.218 3.404 11.468 -0.1502 -0.2556 -0.3006 20624TIP3 H118446 0.310 3.403 11.496 -0.1361 1.7133 -0.1696 20624TIP3 H218447 0.221 3.380 11.376 0.4859 -0.3416 -0.2639 20625TIP3 OH218448 5.986 8.139 9.585 0.2696 0.4748 0.6135 20625TIP3 H118449 5.933 8.063 9.562 -0.9511 1.1115 1.2016 20625TIP3 H218450 6.053 8.144 9.517 0.8139 -1.5072 0.9301 20626TIP3 OH218451 4.751 4.040 9.916 0.1030 -0.0373 -0.5184 20626TIP3 H118452 4.723 3.953 9.945 -0.2167 0.3264 0.3173 20626TIP3 H218453 4.837 4.052 9.955 0.2162 -0.0353 -0.7649 20627TIP3 OH218454 10.771 5.273 11.578 -0.0729 -0.3399 0.1224 20627TIP3 H118455 10.779 5.200 11.639 3.2577 -0.2786 -0.0439 20627TIP3 H218456 10.808 5.348 11.626 -0.5506 0.4984 -0.7953 20628TIP3 OH218457 4.649 1.259 0.162 -0.0981 0.1080 0.4747 20628TIP3 H118458 4.698 1.317 0.102 0.5066 0.8284 1.6325 20628TIP3 H218459 4.687 1.276 0.248 -0.7276 -1.1664 1.0243 20629TIP3 OH218460 5.518 3.280 0.236 -0.5236 -0.3728 -0.3305 20629TIP3 H118461 5.597 3.327 0.208 0.7925 -2.0672 0.3722 20629TIP3 H218462 5.451 3.309 0.174 0.7641 0.7148 -1.2984 20630TIP3 OH218463 9.763 9.218 10.343 -0.0792 -0.4171 0.3082 20630TIP3 H118464 9.824 9.186 10.410 0.4733 1.0020 0.5126 20630TIP3 H218465 9.799 9.184 10.261 0.0239 -1.0043 0.5880 20631TIP3 OH218466 0.833 11.912 11.196 0.0411 -0.0297 0.2976 20631TIP3 H118467 0.782 11.850 11.249 -0.2693 -1.9044 -1.9976 20631TIP3 H218468 0.924 11.890 11.214 -0.0511 -1.9732 -1.1960 20632TIP3 OH218469 4.540 4.905 9.078 -0.2186 0.2020 1.1242 20632TIP3 H118470 4.462 4.912 9.133 -0.2536 0.4866 1.0355 20632TIP3 H218471 4.611 4.941 9.132 0.0906 -1.1797 1.6896 20633TIP3 OH218472 5.070 7.078 9.539 -0.4816 -0.5621 -0.0623 20633TIP3 H118473 5.135 7.141 9.572 -1.5291 0.8671 -0.6642 20633TIP3 H218474 5.117 6.994 9.539 0.5679 -0.0571 1.9627 20634TIP3 OH218475 5.276 0.328 10.111 0.3273 -0.0300 -0.3530 20634TIP3 H118476 5.280 0.306 10.204 0.7975 0.6194 -0.2113 20634TIP3 H218477 5.254 0.245 10.068 0.3069 -0.3805 0.3167 20635TIP3 OH218478 4.876 4.649 8.972 0.1415 -0.0575 0.2012 20635TIP3 H118479 4.936 4.669 8.900 1.8006 0.8607 1.7741 20635TIP3 H218480 4.920 4.683 9.050 -1.8692 -0.4965 1.5880 20636TIP3 OH218481 8.103 10.004 1.478 -0.0786 0.2081 -0.0173 20636TIP3 H118482 8.065 10.088 1.449 -0.5914 -0.1665 -0.4552 20636TIP3 H218483 8.028 9.955 1.512 0.6277 1.0475 3.0917 20637TIP3 OH218484 5.966 3.485 1.343 -0.0681 0.0749 -0.1782 20637TIP3 H118485 5.987 3.466 1.434 0.0556 1.6997 0.1703 20637TIP3 H218486 6.034 3.547 1.315 -1.5009 1.5247 -0.5840 20638TIP3 OH218487 1.830 11.604 12.123 -0.0345 0.1632 0.6760 20638TIP3 H118488 1.887 11.676 12.149 -0.4940 0.7672 0.0556 20638TIP3 H218489 1.888 11.528 12.119 0.8992 0.8992 -0.6240 20639TIP3 OH218490 0.081 4.465 9.846 -0.5715 -0.0560 -0.2898 20639TIP3 H118491 0.100 4.434 9.757 -2.0502 -1.0869 -0.2814 20639TIP3 H218492 0.059 4.387 9.895 0.9608 0.4120 1.2412 20640TIP3 OH218493 9.270 5.047 0.265 -0.1296 -0.6029 -0.4944 20640TIP3 H118494 9.328 5.115 0.299 1.5896 -1.6615 -1.1636 20640TIP3 H218495 9.323 4.967 0.268 -2.7840 -2.5087 2.4649 20641TIP3 OH218496 8.407 3.936 3.803 0.7032 -0.5503 -0.0927 20641TIP3 H118497 8.397 3.844 3.829 1.3761 -0.2913 1.1812 20641TIP3 H218498 8.489 3.963 3.844 -0.2649 1.0479 0.9033 20642TIP3 OH218499 2.079 1.171 12.618 0.1074 0.0789 0.1270 20642TIP3 H118500 2.146 1.230 12.584 1.0840 -1.1825 -0.2260 20642TIP3 H218501 2.054 1.208 12.703 -0.8149 2.0966 -0.9524 20643TIP3 OH218502 4.794 6.672 2.260 -0.4389 0.0170 -0.6501 20643TIP3 H118503 4.829 6.583 2.266 1.5449 0.8232 0.6289 20643TIP3 H218504 4.707 6.666 2.300 0.4284 -0.9977 1.2047 20644TIP3 OH218505 5.700 9.485 12.787 0.1666 -0.2368 -0.1646 20644TIP3 H118506 5.720 9.444 12.871 -0.4918 1.0125 0.6309 20644TIP3 H218507 5.738 9.573 12.793 -0.2719 0.0300 -1.0003 20645TIP3 OH218508 3.291 7.760 1.587 -0.1485 -0.5481 0.1915 20645TIP3 H118509 3.205 7.730 1.557 -0.4515 1.1978 -0.8441 20645TIP3 H218510 3.318 7.695 1.653 -1.7649 -1.7104 -0.2277 20646TIP3 OH218511 1.004 9.888 8.768 -0.2842 0.0301 -0.0665 20646TIP3 H118512 0.993 9.813 8.709 0.0176 -0.3370 0.3377 20646TIP3 H218513 1.091 9.875 8.807 0.5968 1.5956 -1.4014 20647TIP3 OH218514 9.981 8.151 3.202 0.1763 0.7166 0.3820 20647TIP3 H118515 9.912 8.216 3.195 -1.3323 -0.5425 2.4119 20647TIP3 H218516 10.048 8.192 3.257 -0.4323 0.8637 1.0305 20648TIP3 OH218517 5.003 9.817 0.792 0.1337 -0.4351 -0.1043 20648TIP3 H118518 5.054 9.893 0.764 -1.0741 0.5278 0.2281 20648TIP3 H218519 4.969 9.780 0.710 -0.0472 -0.0561 -0.2010 20649TIP3 OH218520 11.657 8.753 10.232 -0.0717 0.1279 0.1928 20649TIP3 H118521 11.567 8.742 10.202 -0.3848 -0.7666 1.3857 20649TIP3 H218522 11.675 8.846 10.220 -0.8692 0.1768 -0.8009 20650TIP3 OH218523 0.387 10.555 10.545 0.4239 -0.2550 0.2112 20650TIP3 H118524 0.401 10.623 10.479 0.8436 1.7538 2.2296 20650TIP3 H218525 0.324 10.593 10.606 -2.6992 -3.3805 -0.7173 20651TIP3 OH218526 3.558 1.211 2.022 0.0642 -0.0159 -0.0923 20651TIP3 H118527 3.595 1.259 1.948 -0.1206 -0.4401 -0.4660 20651TIP3 H218528 3.517 1.278 2.077 0.1480 0.2927 -0.4049 20652TIP3 OH218529 11.258 9.192 10.498 -0.0843 0.1025 0.0213 20652TIP3 H118530 11.186 9.156 10.549 0.1621 1.8802 1.6979 20652TIP3 H218531 11.280 9.275 10.540 0.8879 1.1287 -2.3187 20653TIP3 OH218532 6.104 9.325 11.720 -0.2013 0.7251 0.5159 20653TIP3 H118533 6.163 9.250 11.717 0.6363 1.1769 3.1598 20653TIP3 H218534 6.138 9.379 11.791 -2.4236 2.2113 0.5367 20654TIP3 OH218535 8.749 8.588 8.809 -0.2026 0.1272 -0.3027 20654TIP3 H118536 8.699 8.528 8.753 -0.6137 1.0338 -0.9316 20654TIP3 H218537 8.800 8.641 8.747 0.1745 0.4118 0.2440 20655TIP3 OH218538 2.390 11.590 4.077 -0.0807 -0.0278 -0.3933 20655TIP3 H118539 2.316 11.535 4.104 0.7065 -0.9663 -0.1090 20655TIP3 H218540 2.379 11.598 3.982 -1.2205 0.8633 -0.2121 20656TIP3 OH218541 2.847 3.621 3.303 0.1433 -0.2118 0.6900 20656TIP3 H118542 2.884 3.668 3.229 1.5505 -0.0803 1.4380 20656TIP3 H218543 2.922 3.596 3.356 -0.7033 -1.6970 1.2721 20657TIP3 OH218544 10.050 5.085 11.258 -0.3929 -0.2959 0.4454 20657TIP3 H118545 10.126 5.033 11.231 -1.3439 -0.2319 -2.8034 20657TIP3 H218546 9.976 5.026 11.247 -1.0203 0.2708 1.5503 20658TIP3 OH218547 8.618 6.792 3.393 0.0838 0.2980 -0.2387 20658TIP3 H118548 8.711 6.779 3.378 -0.4714 -1.6898 -2.3791 20658TIP3 H218549 8.611 6.803 3.488 2.5088 0.9131 -0.0714 20659TIP3 OH218550 7.781 5.972 0.763 0.6857 0.0758 -0.7205 20659TIP3 H118551 7.814 6.050 0.719 1.7374 0.0732 0.0218 20659TIP3 H218552 7.851 5.948 0.824 -0.2596 -0.5654 0.1395 20660TIP3 OH218553 2.694 11.158 4.602 -0.3389 -0.2763 -0.5077 20660TIP3 H118554 2.772 11.155 4.658 -0.8192 -1.7305 0.1224 20660TIP3 H218555 2.622 11.130 4.659 -1.3381 0.9695 -1.0982 20661TIP3 OH218556 8.354 3.737 9.541 -0.2497 -0.3457 -0.0654 20661TIP3 H118557 8.259 3.739 9.552 -0.3064 -0.2199 -0.5265 20661TIP3 H218558 8.367 3.688 9.460 -0.1634 2.9422 -2.2277 20662TIP3 OH218559 10.163 2.844 2.460 0.0717 -0.3720 -0.5600 20662TIP3 H118560 10.218 2.896 2.519 -3.2670 2.8870 0.1033 20662TIP3 H218561 10.200 2.861 2.373 1.2642 0.1024 0.0109 20663TIP3 OH218562 6.645 10.727 0.437 -0.6398 -0.9751 -0.0598 20663TIP3 H118563 6.682 10.723 0.349 -0.8769 -2.9174 -0.1072 20663TIP3 H218564 6.565 10.779 0.426 0.3105 0.4334 -0.5852 20664TIP3 OH218565 1.798 10.581 8.912 0.0527 -0.3278 -0.3039 20664TIP3 H118566 1.760 10.663 8.881 -0.7950 -0.3974 0.5058 20664TIP3 H218567 1.892 10.597 8.914 -0.1413 0.7969 0.3148 20665TIP3 OH218568 6.389 10.617 3.093 0.2452 0.0187 0.4385 20665TIP3 H118569 6.419 10.540 3.142 1.4206 0.2833 0.1682 20665TIP3 H218570 6.369 10.682 3.161 -2.0223 -0.9038 0.7444 20666TIP3 OH218571 2.765 6.003 0.608 -0.1974 0.1193 0.0634 20666TIP3 H118572 2.745 5.912 0.588 2.5793 -1.2393 2.4849 20666TIP3 H218573 2.739 6.053 0.531 0.1905 -3.0420 -2.2750 20667TIP3 OH218574 8.634 10.912 9.245 0.0767 0.8135 0.2407 20667TIP3 H118575 8.557 10.865 9.214 -0.0815 0.2965 1.3585 20667TIP3 H218576 8.642 10.987 9.186 -1.0390 0.6440 -0.1465 20668TIP3 OH218577 4.469 9.908 12.536 0.2874 0.2112 -0.5731 20668TIP3 H118578 4.505 9.839 12.479 1.5130 -0.5472 1.0606 20668TIP3 H218579 4.524 9.907 12.614 -0.2309 2.4608 -0.1049 20669TIP3 OH218580 11.240 11.797 11.284 -0.2061 -0.0688 -0.2855 20669TIP3 H118581 11.306 11.770 11.347 -1.3670 -0.7323 0.7036 20669TIP3 H218582 11.211 11.715 11.244 -2.2805 -0.1420 1.2214 20670TIP3 OH218583 3.091 11.806 4.236 -0.1535 0.0240 -0.3427 20670TIP3 H118584 3.179 11.832 4.263 -0.9233 2.6590 -0.0926 20670TIP3 H218585 3.035 11.878 4.265 -2.6280 -2.1158 0.6292 20671TIP3 OH218586 11.404 4.124 1.353 0.0748 0.3558 -0.2535 20671TIP3 H118587 11.442 4.201 1.311 0.9913 0.8035 1.3035 20671TIP3 H218588 11.337 4.160 1.412 -0.2127 -0.1292 -0.2802 20672TIP3 OH218589 9.663 9.544 10.480 0.6585 0.3411 -0.4338 20672TIP3 H118590 9.726 9.492 10.530 2.0990 2.5719 0.2205 20672TIP3 H218591 9.629 9.483 10.414 1.7762 -1.5608 0.6507 20673TIP3 OH218592 10.187 1.766 12.906 -0.4098 -0.1512 0.2359 20673TIP3 H118593 10.191 1.845 12.960 0.1134 0.7529 -1.0721 20673TIP3 H218594 10.094 1.753 12.888 -0.6853 -0.9815 2.0370 20674TIP3 OH218595 5.139 7.420 9.225 0.2691 -0.3021 0.4614 20674TIP3 H118596 5.152 7.507 9.188 -0.1669 -0.5112 -0.1967 20674TIP3 H218597 5.084 7.435 9.303 1.1773 0.1343 1.0317 20675TIP3 OH218598 10.358 7.584 2.668 0.9540 0.2363 -0.3870 20675TIP3 H118599 10.315 7.586 2.754 1.1631 -0.2895 -0.2697 20675TIP3 H218600 10.451 7.587 2.687 0.9985 0.2619 -0.6055 20676TIP3 OH218601 7.155 0.071 8.972 0.0181 -0.1433 -0.2282 20676TIP3 H118602 7.212 0.144 8.993 0.2842 -0.3672 -0.1660 20676TIP3 H218603 7.083 0.110 8.923 0.2478 0.1336 -0.3489 20677TIP3 OH218604 10.499 10.059 3.947 0.0168 0.1012 0.5595 20677TIP3 H118605 10.586 10.045 3.911 0.1340 -0.4110 1.0322 20677TIP3 H218606 10.483 9.983 4.002 -0.4440 0.5282 1.0317 20678TIP3 OH218607 2.312 5.570 0.390 -0.3754 -0.8956 -0.0406 20678TIP3 H118608 2.364 5.644 0.358 -1.0535 -0.0090 0.8396 20678TIP3 H218609 2.355 5.544 0.472 -0.9333 -0.5750 0.3587 20679TIP3 OH218610 10.811 3.976 9.176 -0.0365 0.1843 -0.3995 20679TIP3 H118611 10.732 3.947 9.221 -0.3812 0.2019 -0.9893 20679TIP3 H218612 10.882 3.936 9.225 -0.4298 -0.1397 -0.0897 20680TIP3 OH218613 5.474 8.016 12.197 0.3241 -0.1486 -0.4627 20680TIP3 H118614 5.513 7.976 12.120 1.0221 0.4401 -0.4218 20680TIP3 H218615 5.445 8.102 12.168 1.3117 0.3996 0.1065 20681TIP3 OH218616 6.591 5.926 2.351 -0.6905 0.5982 -0.2450 20681TIP3 H118617 6.557 5.962 2.433 0.3154 1.9058 -0.3717 20681TIP3 H218618 6.673 5.973 2.337 -1.3096 1.1054 -2.5009 20682TIP3 OH218619 5.859 4.966 10.283 0.2660 -0.1250 -0.4315 20682TIP3 H118620 5.931 4.926 10.332 -0.3718 0.1969 0.8132 20682TIP3 H218621 5.898 5.042 10.241 0.8190 -0.3729 -0.3789 20683TIP3 OH218622 2.946 3.770 4.433 -0.0884 -0.1055 0.0635 20683TIP3 H118623 2.956 3.722 4.351 0.4859 -1.1347 0.7123 20683TIP3 H218624 2.862 3.740 4.468 0.6381 -1.2957 0.8598 20684TIP3 OH218625 5.703 5.546 9.912 -0.2940 0.0488 0.3947 20684TIP3 H118626 5.690 5.478 9.979 -0.9926 0.0560 0.2688 20684TIP3 H218627 5.752 5.615 9.957 -0.3574 -0.1487 0.7669 20685TIP3 OH218628 7.632 2.874 3.799 -0.4043 0.2231 0.6574 20685TIP3 H118629 7.664 2.794 3.841 -0.0230 -0.3549 -0.7028 20685TIP3 H218630 7.625 2.852 3.707 0.5537 2.0276 0.1096 20686TIP3 OH218631 4.988 10.756 11.494 0.1892 -0.7628 -0.0552 20686TIP3 H118632 5.042 10.700 11.438 1.7004 0.5538 0.0017 20686TIP3 H218633 5.020 10.845 11.476 -1.8033 0.0614 0.1939 20687TIP3 OH218634 5.590 4.122 4.811 0.2341 0.4722 0.3272 20687TIP3 H118635 5.677 4.152 4.840 1.1184 -1.2145 -0.4023 20687TIP3 H218636 5.577 4.040 4.858 -0.4127 0.0788 -0.5240 20688TIP3 OH218637 6.369 8.966 1.716 -0.0283 -0.6361 -0.3599 20688TIP3 H118638 6.373 9.031 1.786 -0.9183 0.3829 -1.2094 20688TIP3 H218639 6.403 8.886 1.755 2.7990 0.7285 0.2396 20689TIP3 OH218640 3.080 8.267 3.335 0.1218 0.3256 -0.7624 20689TIP3 H118641 3.090 8.210 3.258 -0.5059 -0.8746 0.0114 20689TIP3 H218642 2.997 8.313 3.320 0.7783 1.2864 -1.5331 20690TIP3 OH218643 7.205 5.460 3.598 -0.0566 -0.5382 0.1804 20690TIP3 H118644 7.218 5.370 3.627 0.5540 -0.8344 -0.9566 20690TIP3 H218645 7.232 5.460 3.507 -0.8616 0.6136 -0.0809 20691TIP3 OH218646 10.073 0.142 8.593 -0.0708 0.1196 0.0864 20691TIP3 H118647 10.127 0.210 8.553 -0.6120 -0.0090 -0.9009 20691TIP3 H218648 10.136 0.080 8.630 0.4307 1.2568 1.2239 20692TIP3 OH218649 10.568 3.828 12.433 0.4164 0.0676 0.4865 20692TIP3 H118650 10.651 3.841 12.478 0.8461 -0.1048 -0.2522 20692TIP3 H218651 10.512 3.786 12.499 1.5584 -1.7112 0.3903 20693TIP3 OH218652 11.393 5.531 0.824 -0.1714 0.1124 0.2993 20693TIP3 H118653 11.313 5.482 0.842 0.4430 -0.8669 0.4313 20693TIP3 H218654 11.411 5.578 0.905 0.5175 -1.3171 1.0089 20694TIP3 OH218655 7.471 4.260 3.438 0.3631 0.1464 0.4563 20694TIP3 H118656 7.393 4.302 3.474 0.2520 -1.2041 1.8919 20694TIP3 H218657 7.535 4.331 3.431 -1.2866 1.5521 -1.8948 20695TIP3 OH218658 8.689 10.911 10.006 -0.1054 0.1742 -0.0632 20695TIP3 H118659 8.752 10.929 9.936 -0.0268 1.3813 0.3051 20695TIP3 H218660 8.617 10.865 9.961 -0.3270 1.4408 -1.0803 20696TIP3 OH218661 4.729 9.576 4.339 0.0158 0.3331 -0.7478 20696TIP3 H118662 4.678 9.495 4.344 1.3314 -0.5207 -0.5003 20696TIP3 H218663 4.744 9.601 4.430 1.5006 -0.4214 -0.7522 20697TIP3 OH218664 5.856 6.946 3.582 -0.2191 -0.0161 -0.0631 20697TIP3 H118665 5.951 6.942 3.583 -0.2162 -0.0322 -0.4419 20697TIP3 H218666 5.832 6.939 3.490 -0.5733 0.3004 0.0010 20698TIP3 OH218667 6.949 3.295 3.833 0.3331 -0.3234 -0.1599 20698TIP3 H118668 6.913 3.209 3.812 0.6284 -0.4866 -0.0110 20698TIP3 H218669 6.882 3.337 3.887 -0.1691 -0.1387 -0.9128 20699TIP3 OH218670 9.240 2.465 2.833 -0.0632 0.1510 -0.6907 20699TIP3 H118671 9.280 2.474 2.920 -0.3086 -1.0618 -0.4328 20699TIP3 H218672 9.148 2.445 2.852 -0.0820 -0.2770 -1.2287 20700TIP3 OH218673 2.555 5.405 11.553 -0.4536 0.4696 0.1166 20700TIP3 H118674 2.486 5.437 11.495 0.4752 0.2401 -1.1318 20700TIP3 H218675 2.632 5.456 11.529 0.3944 -0.8837 -0.1124 20701TIP3 OH218676 6.673 0.876 1.693 -0.7669 -0.0853 0.0100 20701TIP3 H118677 6.696 0.803 1.751 -0.8830 -0.2234 -0.1151 20701TIP3 H218678 6.749 0.886 1.636 -1.2683 -0.9971 -0.8629 20702TIP3 OH218679 7.179 10.777 1.157 -0.2774 0.3377 -0.4627 20702TIP3 H118680 7.108 10.811 1.102 0.1172 -0.9099 -1.8129 20702TIP3 H218681 7.145 10.696 1.195 -0.5042 1.1297 1.1085 20703TIP3 OH218682 3.007 8.112 10.794 0.0859 -0.2863 -0.2535 20703TIP3 H118683 3.001 8.155 10.709 -0.4783 -0.4484 -0.2992 20703TIP3 H218684 3.067 8.168 10.845 0.2288 -0.0539 -0.6720 20704TIP3 OH218685 1.038 5.155 4.777 -0.2673 -0.2325 -0.2070 20704TIP3 H118686 0.971 5.222 4.792 -1.1899 -1.0235 -0.7026 20704TIP3 H218687 1.120 5.204 4.772 -1.0755 1.0523 -2.0281 20705TIP3 OH218688 11.883 6.293 3.469 -0.5170 0.5856 -0.4473 20705TIP3 H118689 11.810 6.355 3.466 -0.9871 0.0831 0.4334 20705TIP3 H218690 11.894 6.272 3.562 1.3187 1.3036 -0.4382 20706TIP3 OH218691 8.634 1.679 0.428 -0.1249 -0.5655 0.4010 20706TIP3 H118692 8.681 1.650 0.507 -0.5312 0.6323 1.1042 20706TIP3 H218693 8.703 1.695 0.364 0.2020 -1.6891 0.4387 20707TIP3 OH218694 5.671 9.217 0.857 -0.0548 0.1062 0.2036 20707TIP3 H118695 5.752 9.178 0.825 0.5885 -0.0617 1.9554 20707TIP3 H218696 5.606 9.146 0.852 -0.0889 0.2007 -1.0587 20708TIP3 OH218697 0.637 1.359 10.950 -0.2323 0.2746 0.1155 20708TIP3 H118698 0.732 1.357 10.948 -0.2223 0.7793 -1.4379 20708TIP3 H218699 0.613 1.428 10.887 -1.6399 -1.2901 -1.1792 20709TIP3 OH218700 1.479 6.526 3.900 -0.1936 0.1829 0.1497 20709TIP3 H118701 1.540 6.468 3.854 -1.6277 -0.0640 -1.5330 20709TIP3 H218702 1.435 6.469 3.963 0.1995 0.0200 0.2809 20710TIP3 OH218703 2.254 11.050 0.375 0.9249 1.0147 0.0523 20710TIP3 H118704 2.221 11.004 0.452 -0.4566 2.1328 0.1793 20710TIP3 H218705 2.180 11.104 0.346 2.0508 2.1191 -0.8823 20711TIP3 OH218706 8.543 11.678 11.331 0.4428 -0.1584 0.1948 20711TIP3 H118707 8.589 11.762 11.331 -0.5726 0.4239 -0.7839 20711TIP3 H218708 8.470 11.692 11.392 0.4268 -0.4313 0.2369 20712TIP3 OH218709 4.337 1.010 4.666 -0.1961 -0.1952 0.0097 20712TIP3 H118710 4.342 0.954 4.744 0.2760 -0.9090 -0.5182 20712TIP3 H218711 4.410 0.982 4.612 -0.3119 0.5403 -0.5364 20713TIP3 OH218712 11.008 9.179 9.710 -0.6725 -0.6224 -0.1738 20713TIP3 H118713 11.045 9.172 9.798 -1.9573 -0.4711 0.3985 20713TIP3 H218714 11.085 9.180 9.652 0.2061 -0.3701 0.9515 20714TIP3 OH218715 4.986 9.501 4.939 0.4278 0.2449 -0.5142 20714TIP3 H118716 5.047 9.445 4.890 0.1648 -1.0832 0.5898 20714TIP3 H218717 4.912 9.513 4.880 1.9642 2.4672 -2.1580 20715TIP3 OH218718 0.184 6.830 10.202 -0.2762 0.0224 0.0492 20715TIP3 H118719 0.155 6.920 10.211 0.1062 0.0462 1.2790 20715TIP3 H218720 0.244 6.817 10.276 1.2660 -0.6240 -1.2570 20716TIP3 OH218721 2.172 8.720 2.616 -0.2283 0.3100 0.1918 20716TIP3 H118722 2.216 8.658 2.558 -0.1561 -0.5505 1.1444 20716TIP3 H218723 2.084 8.730 2.580 -0.7970 -1.6445 0.9429 20717TIP3 OH218724 10.784 0.360 2.351 -0.2240 -0.2123 -0.0287 20717TIP3 H118725 10.750 0.362 2.440 -1.1240 -1.2533 -0.3243 20717TIP3 H218726 10.878 0.374 2.361 -0.1164 -1.5715 1.2150 20718TIP3 OH218727 2.614 5.661 10.923 -0.0032 -0.3449 -0.5554 20718TIP3 H118728 2.607 5.754 10.942 -0.2627 -0.3887 -0.4278 20718TIP3 H218729 2.697 5.652 10.876 -0.2596 0.0330 -1.0834 20719TIP3 OH218730 10.108 7.142 10.502 0.1118 -0.0899 -0.1659 20719TIP3 H118731 10.030 7.088 10.518 1.5345 -1.8974 1.1435 20719TIP3 H218732 10.122 7.190 10.583 0.5686 -0.0586 -0.2599 20720TIP3 OH218733 3.285 2.494 8.363 -0.4584 -0.5257 0.7572 20720TIP3 H118734 3.355 2.451 8.412 0.5654 -0.3978 -0.5386 20720TIP3 H218735 3.285 2.450 8.279 0.6685 1.9505 -0.6570 20721TIP3 OH218736 9.622 10.618 3.631 0.1002 0.4393 0.5227 20721TIP3 H118737 9.669 10.551 3.680 0.7581 1.8325 1.8662 20721TIP3 H218738 9.688 10.656 3.574 -0.1742 0.2634 0.0788 20722TIP3 OH218739 5.827 6.900 2.937 0.1746 0.0686 0.1501 20722TIP3 H118740 5.840 6.805 2.930 0.6344 0.0487 1.1470 20722TIP3 H218741 5.769 6.911 3.013 2.2302 0.7005 1.7083 20723TIP3 OH218742 8.129 4.234 12.354 -0.3520 0.4796 -0.1981 20723TIP3 H118743 8.197 4.172 12.381 -1.5109 -0.2812 1.1003 20723TIP3 H218744 8.176 4.317 12.340 0.9893 -0.2974 -0.4484 20724TIP3 OH218745 9.547 4.558 0.317 -0.3272 0.8714 0.3501 20724TIP3 H118746 9.460 4.590 0.342 -0.9244 -0.4664 0.0948 20724TIP3 H218747 9.580 4.516 0.396 0.6146 2.3748 0.7987 20725TIP3 OH218748 7.871 9.558 11.981 0.4870 -0.0637 0.5423 20725TIP3 H118749 7.905 9.478 12.021 -0.0092 -0.6866 -0.2558 20725TIP3 H218750 7.947 9.614 11.971 1.3205 -1.4120 -1.2042 20726TIP3 OH218751 1.589 0.894 4.207 -0.2342 -0.3731 -0.1782 20726TIP3 H118752 1.658 0.827 4.206 0.8295 0.6868 0.3406 20726TIP3 H218753 1.547 0.883 4.293 -0.3307 -0.6422 -0.2587 20727TIP3 OH218754 0.853 10.176 3.769 -0.5380 -0.5263 0.1767 20727TIP3 H118755 0.946 10.185 3.746 -0.7870 0.9782 -0.3336 20727TIP3 H218756 0.826 10.094 3.728 0.2734 -0.3864 -0.6546 20728TIP3 OH218757 4.311 7.204 9.353 0.1413 -0.1002 -0.0662 20728TIP3 H118758 4.287 7.212 9.261 1.0242 0.7257 -0.2427 20728TIP3 H218759 4.356 7.286 9.374 -0.3584 -0.1244 1.2026 20729TIP3 OH218760 6.869 10.034 10.762 -0.1482 0.1626 0.4504 20729TIP3 H118761 6.957 10.001 10.742 -0.0315 0.7717 -0.1019 20729TIP3 H218762 6.840 10.075 10.680 -0.9846 -0.1142 0.6069 20730TIP3 OH218763 6.351 7.712 9.979 -0.4394 0.3544 -0.2598 20730TIP3 H118764 6.285 7.665 10.031 0.5120 1.3699 1.9926 20730TIP3 H218765 6.310 7.796 9.959 -0.1543 0.6520 0.3965 20731TIP3 OH218766 10.987 7.571 2.786 1.0259 -0.4073 -0.4058 20731TIP3 H118767 10.961 7.553 2.696 0.4984 -0.3366 -0.2724 20731TIP3 H218768 11.047 7.500 2.809 0.4147 -0.9605 -0.4972 20732TIP3 OH218769 5.807 5.847 8.594 -0.8662 0.2541 -0.1052 20732TIP3 H118770 5.765 5.813 8.515 0.1636 -1.7167 0.1276 20732TIP3 H218771 5.744 5.828 8.664 -1.4287 1.2664 -0.3220 20733TIP3 OH218772 7.553 1.497 12.120 -0.4579 0.1412 -0.0246 20733TIP3 H118773 7.588 1.513 12.207 1.7471 0.0551 -0.8313 20733TIP3 H218774 7.542 1.403 12.114 2.1912 -0.1997 -0.7525 20734TIP3 OH218775 3.704 1.137 1.574 -0.4252 -0.0133 0.1065 20734TIP3 H118776 3.760 1.175 1.642 0.1744 -0.0752 -0.3517 20734TIP3 H218777 3.615 1.148 1.609 -0.1839 0.6826 0.5425 20735TIP3 OH218778 10.975 6.200 9.402 -0.3713 -0.6227 0.5649 20735TIP3 H118779 11.063 6.172 9.378 -0.5066 -0.0915 -0.6082 20735TIP3 H218780 10.930 6.118 9.426 -0.0386 -1.1157 -0.4262 20736TIP3 OH218781 2.075 6.694 11.535 0.8736 -0.3931 -0.6212 20736TIP3 H118782 1.982 6.696 11.557 0.5217 0.1394 -2.0659 20736TIP3 H218783 2.117 6.654 11.612 -0.0331 2.8099 1.7184 20737TIP3 OH218784 11.042 4.661 9.510 -0.3975 0.3588 0.4143 20737TIP3 H118785 11.063 4.578 9.553 -0.6832 -0.3648 -0.7710 20737TIP3 H218786 11.126 4.692 9.475 -0.4179 0.1535 0.1780 20738TIP3 OH218787 10.571 10.191 2.070 0.4354 -0.3715 -0.3853 20738TIP3 H118788 10.598 10.126 2.135 0.8418 0.5897 0.4390 20738TIP3 H218789 10.631 10.264 2.084 -0.4964 0.4888 -0.7736 20739TIP3 OH218790 7.737 7.655 8.749 0.3946 0.1470 -0.1480 20739TIP3 H118791 7.766 7.732 8.799 1.4601 -0.4707 0.2077 20739TIP3 H218792 7.812 7.631 8.696 0.0877 -0.6849 -0.2163 20740TIP3 OH218793 2.534 7.386 8.789 0.4443 0.7747 0.0542 20740TIP3 H118794 2.598 7.449 8.822 1.0729 0.6604 -0.8912 20740TIP3 H218795 2.560 7.372 8.697 -0.1822 -0.2233 0.0123 20741TIP3 OH218796 7.198 7.521 4.141 0.4178 -0.0155 -0.1549 20741TIP3 H118797 7.267 7.520 4.074 0.0804 0.2896 -0.5109 20741TIP3 H218798 7.219 7.446 4.197 1.4723 0.5181 0.1951 20742TIP3 OH218799 0.050 11.078 1.035 0.1520 0.5878 -0.4378 20742TIP3 H118800 -0.013 11.080 0.963 -0.2181 0.3464 -0.1268 20742TIP3 H218801 0.034 11.160 1.082 -0.3801 0.2343 0.0126 20743TIP3 OH218802 5.863 8.325 8.831 -0.1698 0.2363 0.3705 20743TIP3 H118803 5.901 8.285 8.753 0.4241 2.3867 -0.5046 20743TIP3 H218804 5.933 8.380 8.867 -1.1410 0.9990 1.1481 20744TIP3 OH218805 0.180 9.673 7.417 0.3460 -0.2393 0.1786 20744TIP3 H118806 0.123 9.596 7.410 0.4175 -0.3153 0.4257 20744TIP3 H218807 0.268 9.639 7.399 0.4489 -0.3190 0.7919 20745TIP3 OH218808 11.671 8.799 11.181 -0.2770 -0.0864 -0.3178 20745TIP3 H118809 11.730 8.725 11.165 -0.0456 0.0603 -0.1437 20745TIP3 H218810 11.624 8.810 11.099 -0.3830 -0.4939 -0.3131 20746TIP3 OH218811 9.275 9.857 0.954 0.6254 0.9676 0.1024 20746TIP3 H118812 9.349 9.831 0.900 1.4039 1.0264 1.1212 20746TIP3 H218813 9.292 9.819 1.040 -1.5705 -0.8182 -0.1443 20747TIP3 OH218814 1.992 2.402 10.421 -0.5872 -0.5305 -0.4080 20747TIP3 H118815 2.085 2.385 10.404 -0.5332 -1.2985 0.5576 20747TIP3 H218816 1.948 2.376 10.340 -0.0087 -0.6310 -0.6960 20748TIP3 OH218817 2.849 10.089 11.607 -0.2001 0.2991 -0.0370 20748TIP3 H118818 2.794 10.012 11.593 -1.9287 1.1522 1.5662 20748TIP3 H218819 2.860 10.094 11.702 1.1955 1.1712 -0.2137 20749TIP3 OH218820 11.416 2.269 8.681 -0.3667 0.5763 0.2548 20749TIP3 H118821 11.491 2.247 8.626 0.0059 0.1393 0.9141 20749TIP3 H218822 11.341 2.265 8.622 -0.2382 -1.7564 0.1303 20750TIP3 OH218823 9.650 7.369 10.551 -0.1664 0.1685 0.2592 20750TIP3 H118824 9.618 7.289 10.510 -0.5235 -1.1496 2.8986 20750TIP3 H218825 9.624 7.361 10.643 1.7172 2.2897 1.0811 20751TIP3 OH218826 7.969 3.205 4.294 0.0940 -0.3141 -0.8072 20751TIP3 H118827 7.947 3.252 4.375 1.1219 1.5350 -1.5506 20751TIP3 H218828 8.046 3.250 4.260 0.0643 -1.4639 -2.5126 20752TIP3 OH218829 1.974 9.408 1.971 -0.2598 0.6576 0.0629 20752TIP3 H118830 1.883 9.389 1.995 -0.2917 1.3719 0.5222 20752TIP3 H218831 1.995 9.489 2.017 0.2501 1.1161 -0.9508 20753TIP3 OH218832 7.778 10.703 8.497 -0.2010 0.3519 -0.3076 20753TIP3 H118833 7.710 10.747 8.445 -1.1227 -0.7931 -0.0914 20753TIP3 H218834 7.826 10.775 8.538 -0.5094 1.2263 -1.4069 20754TIP3 OH218835 10.201 3.845 2.244 -0.2265 0.0407 0.2793 20754TIP3 H118836 10.150 3.902 2.187 0.6865 1.1702 0.5455 20754TIP3 H218837 10.175 3.869 2.332 0.4132 0.3079 0.4030 20755TIP3 OH218838 1.974 9.610 8.826 0.1068 0.5080 -0.0701 20755TIP3 H118839 2.013 9.523 8.811 0.2402 0.5654 -0.0598 20755TIP3 H218840 1.994 9.630 8.917 0.7857 0.9014 -0.3005 20756TIP3 OH218841 7.450 1.926 2.391 -0.3613 -0.0041 0.2559 20756TIP3 H118842 7.397 1.994 2.349 0.8068 1.3191 0.8505 20756TIP3 H218843 7.467 1.960 2.479 1.1242 -0.5762 0.2097 20757TIP3 OH218844 8.265 8.519 9.417 -0.7332 -0.6074 -0.2711 20757TIP3 H118845 8.269 8.614 9.421 -1.0833 -0.4719 -2.3730 20757TIP3 H218846 8.171 8.499 9.423 -0.8432 -0.6669 -1.8740 20758TIP3 OH218847 0.527 5.366 3.853 -0.1352 -0.1221 -0.2770 20758TIP3 H118848 0.506 5.405 3.938 -2.4196 -1.6909 -0.0325 20758TIP3 H218849 0.493 5.427 3.789 -0.0026 0.2190 -0.0255 20759TIP3 OH218850 5.826 2.944 11.088 -0.3454 -0.1669 -0.2713 20759TIP3 H118851 5.763 2.872 11.079 -2.2064 1.3986 -0.4134 20759TIP3 H218852 5.861 2.957 11.000 0.6084 -1.3507 -0.1037 20760TIP3 OH218853 4.612 1.371 4.030 -0.1872 -0.0562 0.0436 20760TIP3 H118854 4.579 1.388 4.118 2.1040 -0.3990 1.0390 20760TIP3 H218855 4.655 1.452 4.004 -1.2462 0.1980 -0.9856 20761TIP3 OH218856 6.200 0.297 4.204 0.5216 -0.0329 0.2470 20761TIP3 H118857 6.266 0.275 4.270 0.8682 0.5285 0.0921 20761TIP3 H218858 6.222 0.243 4.128 1.6027 1.0680 -0.2694 20762TIP3 OH218859 0.183 5.689 1.195 0.1270 -0.2210 0.0100 20762TIP3 H118860 0.207 5.776 1.164 0.7547 -0.7527 -1.0720 20762TIP3 H218861 0.218 5.685 1.285 1.9859 -0.0778 -0.6531 20763TIP3 OH218862 0.083 10.237 8.919 -0.0314 0.2552 -0.7817 20763TIP3 H118863 0.103 10.177 8.991 2.6517 -0.5634 -2.0437 20763TIP3 H218864 0.091 10.324 8.956 1.2515 -0.1536 -0.0275 20764TIP3 OH218865 8.303 6.709 12.508 -0.4023 -0.4737 0.4400 20764TIP3 H118866 8.291 6.635 12.568 0.3750 -0.2070 0.9320 20764TIP3 H218867 8.398 6.723 12.505 -0.3821 -0.7237 -1.1562 20765TIP3 OH218868 0.118 4.196 12.275 -0.0912 0.6651 -0.6945 20765TIP3 H118869 0.209 4.221 12.295 -0.0272 0.1299 -0.2966 20765TIP3 H218870 0.083 4.166 12.359 -0.3054 -0.1574 -1.0763 20766TIP3 OH218871 4.074 5.819 0.199 -0.0566 -0.0503 -0.7257 20766TIP3 H118872 4.104 5.837 0.110 0.9293 3.7380 0.2265 20766TIP3 H218873 3.983 5.846 0.200 0.9353 3.9026 0.2198 20767TIP3 OH218874 9.402 11.128 12.505 -0.1523 0.0570 -0.1425 20767TIP3 H118875 9.322 11.132 12.557 0.2802 -0.0102 0.5386 20767TIP3 H218876 9.471 11.109 12.568 0.5187 0.8967 -0.5987 20768TIP3 OH218877 9.920 1.245 12.370 -0.3162 0.2431 -0.0323 20768TIP3 H118878 10.007 1.206 12.364 0.6563 2.3994 -1.2562 20768TIP3 H218879 9.927 1.326 12.318 -2.2540 1.8903 2.0727 20769TIP3 OH218880 6.474 1.918 3.974 -0.1067 0.4779 0.1555 20769TIP3 H118881 6.382 1.891 3.982 0.4430 -1.8236 -0.3673 20769TIP3 H218882 6.472 2.013 3.982 -2.5804 0.5362 -0.2150 20770TIP3 OH218883 1.846 8.671 11.491 0.5834 -0.4778 0.0316 20770TIP3 H118884 1.887 8.585 11.479 0.9206 -0.2035 -0.8714 20770TIP3 H218885 1.920 8.732 11.501 0.5289 0.2287 -2.9994 20771TIP3 OH218886 8.308 11.878 10.925 -0.0445 0.0448 -0.2840 20771TIP3 H118887 8.230 11.869 10.980 -0.0666 -1.5324 -0.5247 20771TIP3 H218888 8.379 11.892 10.988 -0.6167 2.7623 -0.1122 20772TIP3 OH218889 11.000 10.533 11.679 0.2896 0.3172 -0.0157 20772TIP3 H118890 10.968 10.513 11.591 1.5371 -1.5179 -0.1129 20772TIP3 H218891 11.083 10.485 11.686 0.6332 1.0840 1.8757 20773TIP3 OH218892 0.067 3.085 4.303 0.0722 -0.0374 0.2088 20773TIP3 H118893 -0.016 3.037 4.307 0.5100 -1.0387 -1.5405 20773TIP3 H218894 0.129 3.030 4.351 -0.0614 0.2149 0.6686 20774TIP3 OH218895 1.351 1.825 10.678 0.1315 0.7283 -0.1999 20774TIP3 H118896 1.402 1.802 10.756 -1.7546 -1.0668 0.5933 20774TIP3 H218897 1.394 1.903 10.644 1.4226 1.1866 2.2388 20775TIP3 OH218898 10.664 9.296 11.800 0.0390 0.9151 0.6216 20775TIP3 H118899 10.625 9.336 11.722 -0.2603 1.0288 0.8278 20775TIP3 H218900 10.589 9.267 11.852 0.2695 -0.5778 0.1418 20776TIP3 OH218901 3.637 1.771 8.819 -0.5252 0.1417 0.2566 20776TIP3 H118902 3.569 1.785 8.885 -0.2597 0.0291 0.5590 20776TIP3 H218903 3.657 1.677 8.824 -1.3931 -0.1136 -0.8659 20777TIP3 OH218904 7.670 2.604 11.362 0.3144 -0.0713 0.3442 20777TIP3 H118905 7.628 2.652 11.434 0.7868 -1.2319 1.4279 20777TIP3 H218906 7.762 2.599 11.387 1.3166 2.7255 -2.1502 20778TIP3 OH218907 11.727 5.636 11.879 0.1586 -0.0109 -0.6584 20778TIP3 H118908 11.762 5.666 11.795 0.0522 -0.1147 -0.7408 20778TIP3 H218909 11.772 5.553 11.896 -1.2196 -0.9971 -1.5732 20779TIP3 OH218910 6.542 5.933 11.966 -0.8471 0.1874 -0.1390 20779TIP3 H118911 6.471 5.992 11.940 0.2505 0.9136 -1.5862 20779TIP3 H218912 6.524 5.913 12.058 -0.7214 3.5845 0.7414 20780TIP3 OH218913 8.357 5.018 3.128 -0.2746 -0.0784 -0.0093 20780TIP3 H118914 8.378 4.934 3.169 0.2700 0.2868 0.4730 20780TIP3 H218915 8.440 5.048 3.091 -0.6922 -0.2510 -1.1252 20781TIP3 OH218916 8.001 5.968 12.165 -0.3602 -0.3139 -0.2332 20781TIP3 H118917 7.915 5.931 12.146 -0.0706 -0.7148 -0.7688 20781TIP3 H218918 7.984 6.032 12.235 -1.3269 0.6128 -1.2723 20782TIP3 OH218919 8.621 2.178 9.759 0.2110 -0.8611 -0.3239 20782TIP3 H118920 8.578 2.099 9.726 -1.2120 -0.4693 0.5065 20782TIP3 H218921 8.651 2.154 9.846 0.0187 -0.5780 -0.1780 20783TIP3 OH218922 11.386 8.283 11.559 -0.3692 0.0357 -0.2493 20783TIP3 H118923 11.298 8.249 11.547 0.6625 -3.5117 1.0104 20783TIP3 H218924 11.399 8.286 11.653 1.4363 -1.3759 -0.3969 20784TIP3 OH218925 4.696 5.777 1.360 -0.4529 0.7845 -0.6442 20784TIP3 H118926 4.717 5.818 1.276 -0.6605 0.9278 -0.6267 20784TIP3 H218927 4.612 5.815 1.385 -0.0796 1.2390 -0.0517 20785TIP3 OH218928 0.262 0.857 9.152 0.1916 0.3175 -0.0363 20785TIP3 H118929 0.275 0.800 9.228 -0.6813 -0.0009 -0.1203 20785TIP3 H218930 0.257 0.945 9.188 -1.0850 0.0894 0.3713 20786TIP3 OH218931 1.505 9.681 10.888 0.1171 -0.2879 0.4670 20786TIP3 H118932 1.554 9.607 10.853 -0.7930 0.1907 -2.0758 20786TIP3 H218933 1.567 9.753 10.890 0.1056 -0.2257 -0.6614 20787TIP3 OH218934 0.670 9.757 2.023 -0.0970 -0.2868 -0.1364 20787TIP3 H118935 0.629 9.794 2.101 -1.1694 0.7935 -1.1716 20787TIP3 H218936 0.747 9.812 2.009 0.0395 -0.4169 0.0970 20788TIP3 OH218937 2.728 1.317 8.195 0.3309 -0.0613 -0.3644 20788TIP3 H118938 2.738 1.271 8.278 -0.8960 0.0670 -0.1340 20788TIP3 H218939 2.670 1.262 8.143 -0.1035 0.5726 -0.5692 20789TIP3 OH218940 0.416 9.994 9.820 0.6703 0.1515 0.0437 20789TIP3 H118941 0.359 9.998 9.897 -1.5830 1.0427 -1.5487 20789TIP3 H218942 0.483 10.060 9.836 -0.0975 0.7122 1.0249 20790TIP3 OH218943 8.008 1.103 11.182 -0.2279 0.1208 0.7226 20790TIP3 H118944 8.038 1.140 11.099 -0.1310 -0.2940 0.5678 20790TIP3 H218945 7.945 1.035 11.157 -1.5074 1.1546 1.0569 20791TIP3 OH218946 2.071 6.483 3.914 -0.6372 -0.4269 0.3877 20791TIP3 H118947 2.033 6.468 4.001 1.1650 -1.0605 1.1102 20791TIP3 H218948 2.051 6.404 3.864 -0.0206 -0.8928 0.8654 20792TIP3 OH218949 11.442 1.130 2.912 -0.6633 -0.1108 -0.1014 20792TIP3 H118950 11.465 1.129 2.819 0.5544 -0.4515 0.1783 20792TIP3 H218951 11.483 1.209 2.946 0.2737 -0.8010 0.4428 20793TIP3 OH218952 7.329 3.115 11.418 -0.3522 -0.4015 -0.1641 20793TIP3 H118953 7.383 3.187 11.450 -2.1987 0.3734 1.4103 20793TIP3 H218954 7.383 3.037 11.433 1.8423 0.5641 -2.2438 20794TIP3 OH218955 4.935 9.372 10.110 -0.0012 0.0034 0.0462 20794TIP3 H118956 4.939 9.346 10.018 0.9665 0.1016 0.0481 20794TIP3 H218957 4.854 9.421 10.118 0.5691 1.1717 -1.0697 20795TIP3 OH218958 11.590 8.198 9.771 -0.4921 0.2114 0.0592 20795TIP3 H118959 11.684 8.180 9.776 -0.8027 -1.3279 0.8678 20795TIP3 H218960 11.554 8.158 9.850 -1.8120 0.9597 -0.1403 20796TIP3 OH218961 11.613 10.145 9.605 0.7586 -0.1788 -0.6194 20796TIP3 H118962 11.580 10.115 9.689 -1.1256 -1.1789 -1.6429 20796TIP3 H218963 11.689 10.200 9.627 -0.0314 0.0913 1.7330 20797TIP3 OH218964 8.800 8.023 11.939 -0.2372 -0.0348 -0.1077 20797TIP3 H118965 8.755 7.943 11.911 -0.4410 -0.1331 0.4944 20797TIP3 H218966 8.817 8.070 11.857 0.0441 -0.7737 -0.4798 20798TIP3 OH218967 5.321 3.848 9.564 0.0250 0.5844 -0.1487 20798TIP3 H118968 5.324 3.923 9.623 0.2345 0.7925 -0.4294 20798TIP3 H218969 5.346 3.774 9.619 -0.8292 0.6096 0.2994 20799TIP3 OH218970 9.664 10.061 4.320 0.7594 0.1079 0.3433 20799TIP3 H118971 9.669 10.140 4.266 0.1597 1.1157 1.7314 20799TIP3 H218972 9.680 10.091 4.409 0.1940 -1.2871 0.9416 20800TIP3 OH218973 3.323 11.505 0.407 0.3986 -0.8203 0.8783 20800TIP3 H118974 3.345 11.422 0.365 0.1060 -0.1427 -0.6971 20800TIP3 H218975 3.361 11.571 0.349 0.0093 0.1681 1.7287 20801TIP3 OH218976 1.255 10.855 1.261 -0.0565 -0.1259 -0.3249 20801TIP3 H118977 1.238 10.861 1.167 -1.6864 1.8817 0.0203 20801TIP3 H218978 1.181 10.805 1.295 0.6150 -0.9891 -0.0923 20802TIP3 OH218979 8.367 6.044 12.486 0.1071 0.2489 -0.0896 20802TIP3 H118980 8.292 6.023 12.541 -0.0009 0.9463 0.0410 20802TIP3 H218981 8.347 6.130 12.449 0.8945 0.5139 0.0608 20803TIP3 OH218982 5.344 6.204 2.492 0.3911 0.0475 -0.0817 20803TIP3 H118983 5.353 6.289 2.448 0.6916 0.0299 -0.0540 20803TIP3 H218984 5.433 6.169 2.495 0.1581 -0.6448 -0.8373 20804TIP3 OH218985 2.654 8.417 10.452 -0.5295 -0.3302 -0.4865 20804TIP3 H118986 2.667 8.410 10.546 -0.3144 -0.7842 -0.5488 20804TIP3 H218987 2.725 8.473 10.421 -0.2497 -0.6717 -0.4619 20805TIP3 OH218988 0.768 7.584 12.870 -0.0497 0.5781 -0.0417 20805TIP3 H118989 0.844 7.580 12.928 -1.0422 -1.3912 1.2568 20805TIP3 H218990 0.792 7.529 12.795 -0.6012 -1.1055 0.9693 20806TIP3 OH218991 7.364 5.969 9.483 -0.1677 -0.3067 -0.0874 20806TIP3 H118992 7.285 5.979 9.535 0.6639 -0.2965 1.2135 20806TIP3 H218993 7.417 6.045 9.505 0.5423 -0.7209 -0.3310 20807TIP3 OH218994 8.988 5.112 0.273 0.4101 0.4889 0.7778 20807TIP3 H118995 9.071 5.063 0.275 0.2415 0.2150 1.1086 20807TIP3 H218996 9.013 5.200 0.244 0.4407 -0.3338 -2.0080 20808TIP3 OH218997 0.403 1.715 12.746 -0.4595 0.0922 -0.2767 20808TIP3 H118998 0.350 1.764 12.684 -0.7073 0.2118 0.0278 20808TIP3 H218999 0.487 1.702 12.701 -0.7250 -0.0549 -0.7360 20809TIP3 OH219000 7.158 0.667 12.098 -0.1852 -0.1530 0.2192 20809TIP3 H119001 7.138 0.673 12.004 -0.8732 0.0431 0.3729 20809TIP3 H219002 7.126 0.580 12.123 -0.1615 -0.1361 0.3061 20810TIP3 OH219003 6.641 4.861 4.154 -0.0577 -0.1912 -0.2158 20810TIP3 H119004 6.597 4.793 4.103 -1.2736 -0.4772 1.1531 20810TIP3 H219005 6.599 4.858 4.240 -0.1855 2.3257 -0.1046 20811TIP3 OH219006 9.574 1.468 2.736 0.0762 -0.5267 0.0881 20811TIP3 H119007 9.546 1.551 2.775 -0.2871 -0.8947 0.6129 20811TIP3 H219008 9.504 1.406 2.757 1.4509 -1.5863 1.8281 20812TIP3 OH219009 11.635 0.904 11.946 -0.3856 -0.1027 -0.0236 20812TIP3 H119010 11.681 0.988 11.954 1.6363 -1.2928 2.7881 20812TIP3 H219011 11.593 0.907 11.860 1.6949 2.7421 -1.0922 20813TIP3 OH219012 11.377 3.028 1.045 0.4277 -0.5298 -0.4225 20813TIP3 H119013 11.427 3.036 0.964 -0.2502 -1.7418 -0.9858 20813TIP3 H219014 11.313 2.959 1.027 -0.5769 0.0698 0.7212 20814TIP3 OH219015 9.697 11.091 3.079 -0.1977 -0.1285 -0.0551 20814TIP3 H119016 9.764 11.036 3.039 2.0423 2.1753 0.2780 20814TIP3 H219017 9.705 11.074 3.173 0.0184 0.2427 -0.0053 20815TIP3 OH219018 3.404 3.745 1.970 -0.7135 -0.0744 -0.3150 20815TIP3 H119019 3.360 3.706 1.895 -1.4938 -0.1082 0.1494 20815TIP3 H219020 3.471 3.681 1.995 -0.0448 0.2042 -1.3369 20816TIP3 OH219021 3.406 7.197 3.161 0.3074 -0.6025 0.1528 20816TIP3 H119022 3.490 7.155 3.179 0.3827 -0.3692 0.3537 20816TIP3 H219023 3.397 7.263 3.230 -0.4591 -1.2259 0.6687 20817TIP3 OH219024 7.790 0.619 8.994 0.4750 0.1173 0.2479 20817TIP3 H119025 7.865 0.561 8.986 -0.0263 -0.3655 -1.5804 20817TIP3 H219026 7.723 0.578 8.939 -1.0755 0.6165 1.7100 20818TIP3 OH219027 8.917 10.155 1.260 -0.0462 0.2316 0.6488 20818TIP3 H119028 8.901 10.240 1.302 -0.8506 1.3641 -1.7325 20818TIP3 H219029 8.837 10.137 1.211 0.2012 -1.8549 0.9337 20819TIP3 OH219030 2.949 6.060 0.172 -0.6425 -0.1645 -0.0907 20819TIP3 H119031 2.946 6.156 0.175 1.2984 -0.0958 1.9498 20819TIP3 H219032 2.894 6.037 0.097 -0.2767 2.5845 -1.3160 20820TIP3 OH219033 11.432 6.244 4.486 -0.1217 0.6722 0.0879 20820TIP3 H119034 11.350 6.197 4.473 0.8212 -1.2501 0.6194 20820TIP3 H219035 11.492 6.178 4.520 1.8578 1.8327 -0.9541 20821TIP3 OH219036 7.361 5.256 9.278 0.2564 0.3648 -0.5693 20821TIP3 H119037 7.390 5.180 9.327 0.4204 -0.7804 -2.3677 20821TIP3 H219038 7.333 5.319 9.345 0.7761 -0.9906 0.9661 20822TIP3 OH219039 1.704 9.726 3.939 -0.2047 0.2824 0.3929 20822TIP3 H119040 1.780 9.694 3.891 0.8587 1.7226 1.0517 20822TIP3 H219041 1.629 9.695 3.888 0.8315 -0.4637 -0.7338 20823TIP3 OH219042 2.996 4.110 12.099 -1.0097 -0.1931 -0.0434 20823TIP3 H119043 2.960 4.070 12.020 1.5384 -0.6342 -1.0785 20823TIP3 H219044 3.040 4.038 12.145 1.5346 0.8351 -0.6837 20824TIP3 OH219045 8.575 6.029 3.346 0.2587 0.0243 -0.2172 20824TIP3 H119046 8.644 5.987 3.296 0.2405 0.1187 -0.3217 20824TIP3 H219047 8.559 5.970 3.420 -0.0427 -0.3508 -0.5740 20825TIP3 OH219048 3.461 6.273 11.119 -0.2723 0.2499 -0.3039 20825TIP3 H119049 3.424 6.187 11.100 -0.2295 0.7701 -3.2280 20825TIP3 H219050 3.539 6.279 11.064 -0.0100 1.9813 0.1814 20826TIP3 OH219051 2.927 6.623 1.819 0.2866 0.2104 0.1768 20826TIP3 H119052 2.938 6.608 1.725 -1.4495 -1.5901 0.1996 20826TIP3 H219053 2.998 6.573 1.860 0.3198 0.0137 -0.1214 20827TIP3 OH219054 0.078 9.169 9.186 -0.7915 -0.2442 0.5310 20827TIP3 H119055 0.061 9.262 9.202 2.2122 0.8969 -1.8339 20827TIP3 H219056 0.086 9.131 9.274 -1.0681 1.9671 1.5976 20828TIP3 OH219057 4.326 9.670 1.850 0.3399 0.1969 0.1485 20828TIP3 H119058 4.335 9.644 1.942 -1.8397 1.0183 0.6508 20828TIP3 H219059 4.408 9.642 1.809 1.0477 -0.8787 2.1669 20829TIP3 OH219060 7.173 11.623 9.730 -0.3110 -0.2740 0.0432 20829TIP3 H119061 7.088 11.667 9.727 -1.3214 -1.7334 3.2129 20829TIP3 H219062 7.237 11.694 9.742 -0.9717 0.8438 -2.4119 20830TIP3 OH219063 9.039 1.330 12.873 0.3781 -0.1092 0.6699 20830TIP3 H119064 8.996 1.271 12.811 -0.0583 -0.5487 1.3725 20830TIP3 H219065 9.130 1.303 12.871 0.1771 -0.8456 1.0112 20831TIP3 OH219066 8.524 5.754 11.596 0.1499 0.4369 0.2954 20831TIP3 H119067 8.574 5.812 11.538 0.1271 -1.0038 -1.2649 20831TIP3 H219068 8.438 5.796 11.604 -0.0174 0.4383 -1.1847 20832TIP3 OH219069 11.858 4.925 9.572 0.2487 -0.2328 0.2376 20832TIP3 H119070 11.920 4.856 9.548 0.1755 -0.3909 0.4936 20832TIP3 H219071 11.858 4.925 9.667 1.3433 1.1241 0.2663 20833TIP3 OH219072 3.623 8.627 0.292 0.1141 -0.1610 -0.0092 20833TIP3 H119073 3.581 8.664 0.370 -0.1556 0.2387 -0.3419 20833TIP3 H219074 3.717 8.643 0.306 0.1677 -1.0539 0.7321 20834TIP3 OH219075 4.774 1.261 12.561 -0.0827 -0.0132 0.2405 20834TIP3 H119076 4.812 1.305 12.485 1.2352 -0.4267 0.6446 20834TIP3 H219077 4.849 1.227 12.610 -0.9929 -1.2803 0.8089 20835TIP3 OH219078 4.323 0.998 9.558 -0.0370 0.4237 -0.6734 20835TIP3 H119079 4.251 1.061 9.570 -0.7351 -0.6075 0.8218 20835TIP3 H219080 4.298 0.948 9.481 0.0437 1.3136 -1.2986 20836TIP3 OH219081 4.093 7.016 0.713 -0.3148 -0.2970 -0.0644 20836TIP3 H119082 4.027 7.069 0.759 1.1165 1.5536 -0.0420 20836TIP3 H219083 4.172 7.025 0.765 0.7981 0.1164 -1.7531 20837TIP3 OH219084 6.020 2.249 5.216 0.8075 0.4336 0.2961 20837TIP3 H119085 6.114 2.231 5.212 0.5900 -0.5453 -1.7660 20837TIP3 H219086 5.980 2.163 5.230 0.1901 0.7336 0.4012 20838TIP3 OH219087 5.519 8.133 4.516 0.2682 -0.2363 -0.2887 20838TIP3 H119088 5.498 8.211 4.568 -0.2043 -0.4059 -0.2132 20838TIP3 H219089 5.451 8.131 4.448 -1.5009 -2.1079 1.3691 20839TIP3 OH219090 3.578 9.442 4.028 0.4913 0.2883 -0.1796 20839TIP3 H119091 3.513 9.480 3.969 -0.4968 -1.8861 -0.5812 20839TIP3 H219092 3.532 9.435 4.113 1.3736 1.9053 0.4670 20840TIP3 OH219093 0.489 3.934 3.950 0.1966 0.6680 0.3147 20840TIP3 H119094 0.526 3.976 3.872 -2.2319 -1.2402 -2.1022 20840TIP3 H219095 0.512 3.841 3.940 -2.0192 0.0262 0.5835 20841TIP3 OH219096 4.291 3.868 3.979 0.1656 -0.1157 0.6109 20841TIP3 H119097 4.283 3.946 4.033 -0.1763 0.1563 0.1794 20841TIP3 H219098 4.373 3.828 4.006 0.0124 0.0331 1.2996 20842TIP3 OH219099 7.198 10.540 2.446 0.1606 -0.0201 -0.1925 20842TIP3 H119100 7.258 10.567 2.376 0.1524 0.3424 -0.0635 20842TIP3 H219101 7.169 10.453 2.420 1.2639 -0.4795 0.0938 20843TIP3 OH219102 7.413 11.244 11.353 -0.7453 0.2859 0.6981 20843TIP3 H119103 7.333 11.216 11.308 -1.0913 0.9796 0.8748 20843TIP3 H219104 7.463 11.290 11.287 -0.5164 -0.0906 0.6054 20844TIP3 OH219105 8.448 9.378 3.897 -0.0063 0.5193 0.4708 20844TIP3 H119106 8.474 9.393 3.806 1.0960 -0.4945 0.6034 20844TIP3 H219107 8.362 9.336 3.891 -0.6043 1.7435 -0.0346 20845TIP3 OH219108 9.377 8.354 10.942 -0.3945 -0.0137 -0.0267 20845TIP3 H119109 9.463 8.395 10.954 -0.4324 0.7914 -2.1413 20845TIP3 H219110 9.324 8.391 11.013 0.4704 1.0327 0.1096 20846TIP3 OH219111 3.252 1.143 -0.019 0.4203 -0.0875 0.0710 20846TIP3 H119112 3.348 1.144 -0.022 0.5506 -2.5078 0.7548 20846TIP3 H219113 3.231 1.171 0.070 0.5180 0.0728 0.0435 20847TIP3 OH219114 0.785 1.178 8.606 0.2003 0.6892 -0.3106 20847TIP3 H119115 0.696 1.199 8.578 -0.1847 -0.4377 -0.0035 20847TIP3 H219116 0.821 1.123 8.536 -0.4488 -1.3775 0.8906 20848TIP3 OH219117 11.606 10.743 7.610 -0.1523 -0.2837 -0.1787 20848TIP3 H119118 11.678 10.772 7.665 0.7053 -0.4578 -1.1872 20848TIP3 H219119 11.621 10.649 7.598 -0.6012 -0.3401 -0.3291 20849TIP3 OH219120 4.091 8.072 10.636 -0.1523 0.1825 -0.0522 20849TIP3 H119121 4.179 8.064 10.598 -0.0126 -0.2314 0.3506 20849TIP3 H219122 4.042 7.998 10.598 -0.2703 0.2989 -0.1251 20850TIP3 OH219123 5.478 10.189 3.916 -0.5722 -0.1170 0.1683 20850TIP3 H119124 5.424 10.178 3.838 0.3209 0.0315 -0.4915 20850TIP3 H219125 5.416 10.207 3.987 -1.4118 -0.5360 -0.4524 20851TIP3 OH219126 9.982 8.232 11.945 0.6121 0.0526 0.0272 20851TIP3 H119127 9.995 8.138 11.934 1.4228 0.1469 0.1048 20851TIP3 H219128 9.887 8.245 11.937 0.5858 -0.6456 -0.8589 20852TIP3 OH219129 7.847 4.803 0.319 0.0063 -0.3690 0.0894 20852TIP3 H119130 7.853 4.801 0.414 1.1041 1.4616 0.0897 20852TIP3 H219131 7.893 4.883 0.293 -0.2019 -0.8665 -1.9866 20853TIP3 OH219132 8.865 6.664 3.329 -0.3057 0.6812 0.1760 20853TIP3 H119133 8.899 6.594 3.274 0.0302 0.9233 0.0746 20853TIP3 H219134 8.915 6.742 3.304 -0.7608 0.9887 0.1982 20854TIP3 OH219135 5.271 4.162 0.085 0.0019 0.1606 -0.3574 20854TIP3 H119136 5.233 4.168 0.173 -2.1040 -1.7853 -1.0499 20854TIP3 H219137 5.327 4.239 0.079 0.1250 0.4425 2.6254 20855TIP3 OH219138 9.396 9.043 12.558 -0.2688 -0.1042 -0.2903 20855TIP3 H119139 9.394 8.978 12.628 -0.5805 2.1958 1.9445 20855TIP3 H219140 9.333 9.010 12.493 0.3674 -2.5226 0.2275 20856TIP3 OH219141 7.478 3.441 2.968 -0.0499 0.2567 -0.5097 20856TIP3 H119142 7.464 3.536 2.970 -0.4288 0.2032 -0.6361 20856TIP3 H219143 7.422 3.410 2.898 1.0488 0.0983 -1.3436 20857TIP3 OH219144 9.285 11.297 9.846 0.5405 -0.3675 0.1933 20857TIP3 H119145 9.253 11.310 9.757 1.0440 -0.4408 -0.0030 20857TIP3 H219146 9.211 11.318 9.902 0.0440 -0.8793 -0.2619 20858TIP3 OH219147 5.943 10.976 9.723 0.2323 -0.2531 -0.1992 20858TIP3 H119148 5.881 11.042 9.691 0.7279 0.4420 0.2303 20858TIP3 H219149 5.972 10.930 9.644 0.8007 0.8796 -0.6836 20859TIP3 OH219150 5.346 11.390 12.005 0.2442 -0.3255 0.1097 20859TIP3 H119151 5.261 11.355 12.033 0.9128 -1.9326 0.2698 20859TIP3 H219152 5.384 11.426 12.085 -0.0473 -0.1081 0.1527 20860TIP3 OH219153 0.214 3.199 8.843 -0.3017 -0.0342 0.0197 20860TIP3 H119154 0.175 3.113 8.830 0.3722 -0.4812 0.9028 20860TIP3 H219155 0.196 3.246 8.761 -0.2164 -1.1809 -0.6740 20861TIP3 OH219156 1.082 0.710 9.022 -0.0672 -0.1386 -0.0205 20861TIP3 H119157 1.128 0.628 9.001 -0.0443 -0.9230 2.6614 20861TIP3 H219158 1.146 0.779 9.005 0.2273 -0.7333 -1.4573 20862TIP3 OH219159 0.236 8.681 2.761 0.4905 0.7530 0.4937 20862TIP3 H119160 0.296 8.609 2.741 -0.8568 0.2605 -2.1414 20862TIP3 H219161 0.150 8.639 2.772 -0.2808 1.8894 -0.8607 20863TIP3 OH219162 1.463 1.861 12.413 -0.4615 0.1791 -0.1856 20863TIP3 H119163 1.510 1.944 12.423 -1.3539 0.5308 1.3261 20863TIP3 H219164 1.373 1.886 12.396 -1.2863 -0.3743 2.7787 20864TIP3 OH219165 10.676 2.444 2.000 -0.3504 0.0847 -0.6408 20864TIP3 H119166 10.696 2.413 1.912 -1.5064 -0.6252 -0.6752 20864TIP3 H219167 10.588 2.481 1.992 -1.0834 -1.3220 0.5206 20865TIP3 OH219168 0.174 8.178 11.834 -0.0536 0.1859 0.3512 20865TIP3 H119169 0.221 8.261 11.844 0.9716 -0.4662 1.0644 20865TIP3 H219170 0.123 8.189 11.754 -0.0664 1.5622 0.5128 20866TIP3 OH219171 6.888 4.696 0.716 -0.4265 -0.3931 -0.4596 20866TIP3 H119172 6.821 4.750 0.675 0.1874 -0.1724 -1.1957 20866TIP3 H219173 6.865 4.695 0.809 -0.1121 1.6444 -0.3292 20867TIP3 OH219174 3.752 9.136 12.671 0.3409 0.5329 -0.2299 20867TIP3 H119175 3.690 9.078 12.627 0.6362 -1.5038 1.8699 20867TIP3 H219176 3.792 9.186 12.599 0.4949 -2.2560 -2.2423 20868TIP3 OH219177 7.696 6.203 2.086 -0.5981 -0.2934 0.4479 20868TIP3 H119178 7.745 6.225 2.007 -2.6441 1.4305 -0.4411 20868TIP3 H219179 7.650 6.122 2.064 -1.1422 0.1693 -0.1266 20869TIP3 OH219180 8.926 10.968 9.827 0.0453 -0.7386 0.2030 20869TIP3 H119181 8.936 11.058 9.795 0.1915 -0.4979 0.9096 20869TIP3 H219182 9.003 10.953 9.881 0.3923 -1.5585 -0.4911 20870TIP3 OH219183 5.329 5.461 4.064 -0.5559 -0.0406 -0.0138 20870TIP3 H119184 5.397 5.449 4.130 -0.0075 0.6954 -0.4198 20870TIP3 H219185 5.326 5.378 4.016 0.5301 0.1198 -0.4038 20871TIP3 OH219186 4.004 0.448 1.259 -0.2753 0.9218 0.3705 20871TIP3 H119187 3.936 0.512 1.279 -1.9742 -0.7372 0.1639 20871TIP3 H219188 3.986 0.420 1.169 1.6000 1.4838 -0.2369 20872TIP3 OH219189 3.648 5.134 3.594 0.5301 0.4563 0.1905 20872TIP3 H119190 3.713 5.175 3.538 -0.5606 0.8671 -0.8051 20872TIP3 H219191 3.577 5.109 3.535 -0.3305 0.2410 1.2796 20873TIP3 OH219192 11.544 7.393 11.093 0.0865 -0.0754 -0.4760 20873TIP3 H119193 11.493 7.438 11.026 0.4465 -2.0374 -2.1741 20873TIP3 H219194 11.612 7.347 11.044 0.2135 -1.7921 1.2022 20874TIP3 OH219195 1.624 1.759 1.263 -0.2599 -0.5149 0.0994 20874TIP3 H119196 1.588 1.829 1.209 0.5471 -0.5091 -0.4531 20874TIP3 H219197 1.628 1.795 1.351 0.2006 0.1687 -0.1901 20875TIP3 OH219198 1.374 0.111 11.957 -0.2137 0.2730 0.1864 20875TIP3 H119199 1.426 0.096 12.036 1.3061 2.9640 -0.1706 20875TIP3 H219200 1.327 0.192 11.975 -0.2619 0.6379 -1.4691 20876TIP3 OH219201 6.090 7.342 4.316 0.0558 0.1992 0.1773 20876TIP3 H119202 6.170 7.394 4.318 0.3718 0.1012 -3.4182 20876TIP3 H219203 6.019 7.406 4.314 0.1559 0.3416 0.9997 20877TIP3 OH219204 11.876 2.866 11.874 -0.6585 -0.1394 -0.1006 20877TIP3 H119205 11.921 2.937 11.919 -3.7039 3.0628 -1.6444 20877TIP3 H219206 11.940 2.832 11.812 0.5791 2.1172 -0.1654 20878TIP3 OH219207 7.785 5.595 11.954 0.6903 0.1507 0.5555 20878TIP3 H119208 7.698 5.554 11.951 0.7049 0.0594 1.3418 20878TIP3 H219209 7.837 5.537 12.010 1.6175 -0.4637 -0.8780 20879TIP3 OH219210 11.833 2.236 10.723 0.1206 -0.1186 -0.7759 20879TIP3 H119211 11.788 2.320 10.708 3.0462 1.7889 0.2179 20879TIP3 H219212 11.884 2.221 10.644 0.6120 -0.2758 -0.4320 20880TIP3 OH219213 1.180 0.094 0.021 -0.1475 0.0337 -0.2178 20880TIP3 H119214 1.246 0.082 -0.048 -0.3300 -0.0180 -0.3847 20880TIP3 H219215 1.226 0.141 0.090 0.8920 -2.4696 0.9012 20881TIP3 OH219216 9.081 9.044 11.220 -0.3704 -0.2338 -0.0839 20881TIP3 H119217 9.094 9.086 11.305 -0.6610 1.6687 -0.9313 20881TIP3 H219218 9.169 9.036 11.183 -0.3801 0.3904 -0.2519 20882TIP3 OH219219 2.625 1.607 2.913 -0.2019 -0.5107 -0.2324 20882TIP3 H119220 2.543 1.610 2.963 0.4251 -0.1812 0.8193 20882TIP3 H219221 2.611 1.666 2.839 -0.3507 0.9071 0.8723 20883TIP3 OH219222 10.870 3.363 2.341 -0.2083 0.5765 0.3665 20883TIP3 H119223 10.786 3.355 2.385 0.4978 1.4546 1.9857 20883TIP3 H219224 10.848 3.389 2.252 -1.7084 -1.4854 0.0779 20884TIP3 OH219225 3.559 7.602 0.506 0.1899 0.1790 -0.4540 20884TIP3 H119226 3.640 7.637 0.467 0.0789 1.8592 0.7182 20884TIP3 H219227 3.568 7.622 0.599 -1.0829 -0.6438 -0.1486 20885TIP3 OH219228 6.298 5.928 4.449 0.0462 0.0910 -0.0723 20885TIP3 H119229 6.259 5.935 4.536 -0.3337 -1.6906 -0.0641 20885TIP3 H219230 6.389 5.901 4.466 -0.2234 -0.9584 -0.2183 20886TIP3 OH219231 0.905 6.863 1.708 -0.3826 0.1189 0.8235 20886TIP3 H119232 0.819 6.844 1.671 0.0686 1.8329 -1.2711 20886TIP3 H219233 0.958 6.786 1.687 -0.0398 1.1580 -2.6234 20887TIP3 OH219234 3.109 8.926 12.305 0.0477 -0.5408 -0.3041 20887TIP3 H119235 3.111 9.010 12.351 0.5744 -0.0116 -1.2760 20887TIP3 H219236 3.071 8.946 12.220 -1.1519 -1.5660 -0.0335 20888TIP3 OH219237 3.138 0.329 0.085 0.0186 0.0169 0.0253 20888TIP3 H119238 3.055 0.371 0.061 0.7098 1.0269 -0.6604 20888TIP3 H219239 3.205 0.379 0.039 1.2167 0.5967 2.2355 20889TIP3 OH219240 2.674 9.228 0.099 -0.0380 0.2910 -0.2531 20889TIP3 H119241 2.635 9.264 0.179 1.1522 0.8239 0.1159 20889TIP3 H219242 2.767 9.221 0.119 0.2550 0.2610 -1.5347 20890TIP3 OH219243 8.361 4.121 12.481 0.1062 -0.3109 -0.3778 20890TIP3 H119244 8.413 4.086 12.553 0.7642 -0.3438 -0.8708 20890TIP3 H219245 8.315 4.196 12.520 0.9918 0.0966 -0.0928 20891TIP3 OH219246 11.233 0.192 12.397 0.2656 0.5006 -0.3861 20891TIP3 H119247 11.287 0.194 12.318 -0.3421 -0.9744 -0.8727 20891TIP3 H219248 11.153 0.146 12.371 -1.1090 2.3132 0.4226 20892TIP3 OH219249 1.913 10.207 8.802 -0.3234 0.4476 -0.0290 20892TIP3 H119250 1.956 10.164 8.876 0.1356 1.7556 0.4962 20892TIP3 H219251 1.821 10.211 8.826 -0.8692 -2.5759 -1.2589 20893TIP3 OH219252 8.363 10.799 12.074 0.0827 0.0706 0.1804 20893TIP3 H119253 8.456 10.783 12.090 0.2753 0.7581 -0.1922 20893TIP3 H219254 8.355 10.895 12.076 -0.6089 0.0184 0.1584 20894TIP3 OH219255 6.359 11.875 0.302 0.7989 0.0279 -0.2046 20894TIP3 H119256 6.323 11.839 0.383 0.9270 0.3549 0.0016 20894TIP3 H219257 6.349 11.970 0.313 3.0005 0.2405 0.4745 20895TIP3 OH219258 6.135 8.658 11.548 -0.6391 0.7121 -0.4983 20895TIP3 H119259 6.085 8.699 11.618 -0.5694 -0.6617 0.3842 20895TIP3 H219260 6.211 8.714 11.536 0.2990 0.0407 1.8050 20896TIP3 OH219261 5.919 11.789 9.609 -0.2878 -0.1080 0.2967 20896TIP3 H119262 5.838 11.768 9.655 0.7612 -0.0455 2.2697 20896TIP3 H219263 5.903 11.876 9.572 -0.9891 0.0779 1.0007 20897TIP3 OH219264 7.418 11.150 12.595 -0.1114 0.2620 0.5391 20897TIP3 H119265 7.355 11.108 12.537 -2.9099 2.2965 1.8623 20897TIP3 H219266 7.441 11.232 12.551 -1.3565 1.2648 1.6614 20898TIP3 OH219267 3.872 8.003 10.268 -0.1914 -0.4145 0.0488 20898TIP3 H119268 3.936 8.052 10.216 -0.2301 -1.6430 -1.2031 20898TIP3 H219269 3.916 7.987 10.352 0.4900 0.1913 -0.1824 20899TIP3 OH219270 5.872 0.595 3.653 -0.1085 -0.0537 -0.1799 20899TIP3 H119271 5.809 0.663 3.677 1.4498 1.2699 0.3661 20899TIP3 H219272 5.930 0.589 3.729 1.4050 -0.0295 -1.2874 20900TIP3 OH219273 11.558 3.206 10.480 -0.4863 0.7972 0.1117 20900TIP3 H119274 11.591 3.149 10.550 -0.0615 0.4340 -0.3721 20900TIP3 H219275 11.501 3.268 10.525 0.5367 1.1924 0.9229 20901TIP3 OH219276 11.625 7.264 8.584 -0.2299 0.0276 0.4821 20901TIP3 H119277 11.575 7.190 8.549 0.5779 -0.5814 0.6056 20901TIP3 H219278 11.611 7.334 8.520 -0.2049 -0.5370 -0.1558 20902TIP3 OH219279 4.118 9.378 9.412 -0.0284 0.0398 0.0838 20902TIP3 H119280 4.188 9.345 9.469 0.0840 1.9949 1.1609 20902TIP3 H219281 4.065 9.433 9.469 -1.6349 -0.2632 -1.0615 20903TIP3 OH219282 7.751 3.589 1.572 0.1314 0.5942 -0.2675 20903TIP3 H119283 7.741 3.496 1.589 -0.1653 0.1803 -2.4108 20903TIP3 H219284 7.671 3.614 1.526 0.2524 1.8991 0.1808 20904TIP3 OH219285 3.335 7.144 10.952 -0.0759 0.0487 -0.0192 20904TIP3 H119286 3.244 7.162 10.977 -0.1383 2.0559 -1.4136 20904TIP3 H219287 3.329 7.102 10.866 0.2773 1.4371 -0.7666 20905TIP3 OH219288 10.103 9.013 2.160 0.1581 -0.2121 -0.8022 20905TIP3 H119289 10.045 8.971 2.223 2.0928 0.1833 1.3396 20905TIP3 H219290 10.048 9.080 2.118 -0.6945 1.1047 2.1309 20906TIP3 OH219291 8.832 2.566 11.418 0.5411 -0.5956 0.2700 20906TIP3 H119292 8.906 2.611 11.461 -0.1032 1.0967 -0.3032 20906TIP3 H219293 8.760 2.575 11.480 0.0463 0.3980 -0.4310 20907TIP3 OH219294 6.164 11.767 4.225 0.1643 -0.1907 -0.9048 20907TIP3 H119295 6.243 11.775 4.279 1.3520 -1.1719 -2.4019 20907TIP3 H219296 6.101 11.721 4.281 0.3776 1.2308 0.5532 20908TIP3 OH219297 4.587 10.450 10.057 0.3417 0.2792 0.0449 20908TIP3 H119298 4.629 10.364 10.053 -2.6488 -1.3609 1.1038 20908TIP3 H219299 4.534 10.447 10.137 -1.8635 2.1033 -1.2556 20909TIP3 OH219300 9.309 11.439 12.317 -0.3402 0.2334 0.0587 20909TIP3 H119301 9.224 11.479 12.297 -0.4779 -0.3377 -0.5494 20909TIP3 H219302 9.287 11.352 12.350 -0.0020 0.2287 0.2795 20910TIP3 OH219303 6.353 7.897 11.143 0.2469 -0.6143 0.4367 20910TIP3 H119304 6.309 7.930 11.221 -1.1898 -1.2077 -0.0964 20910TIP3 H219305 6.284 7.891 11.076 1.4503 -0.0324 -0.9214 20911TIP3 OH219306 11.627 6.982 8.807 0.3552 -0.0046 -0.0917 20911TIP3 H119307 11.697 7.034 8.847 -0.2022 0.4921 0.2592 20911TIP3 H219308 11.664 6.951 8.725 0.5633 1.3054 -0.5196 20912TIP3 OH219309 3.648 7.527 9.505 0.4398 0.2284 0.7558 20912TIP3 H119310 3.565 7.524 9.458 0.6729 0.7488 0.2879 20912TIP3 H219311 3.628 7.573 9.587 0.5230 1.6198 0.0365 20913TIP3 OH219312 5.188 9.910 3.759 -0.3513 -0.0752 -0.2236 20913TIP3 H119313 5.232 9.828 3.781 0.0374 0.3050 0.4478 20913TIP3 H219314 5.254 9.961 3.713 -0.2936 0.2247 0.1829 20914TIP3 OH219315 1.226 1.272 8.227 0.0666 -0.0143 -0.1095 20914TIP3 H119316 1.304 1.285 8.173 -1.3388 0.2533 -2.1697 20914TIP3 H219317 1.162 1.233 8.168 -1.9419 1.3567 1.0514 20915TIP3 OH219318 7.823 4.821 11.876 0.1016 0.1590 -0.1004 20915TIP3 H119319 7.738 4.783 11.856 -0.6931 0.7122 1.9026 20915TIP3 H219320 7.862 4.759 11.938 0.8918 0.2158 -0.5354 20916TIP3 OH219321 4.514 7.722 11.236 0.0250 -0.5592 -0.0756 20916TIP3 H119322 4.472 7.658 11.177 1.2321 -0.8778 -0.6176 20916TIP3 H219323 4.519 7.802 11.184 1.8064 -1.0567 -0.7354 20917TIP3 OH219324 6.550 0.042 9.905 0.2284 -0.3717 0.1993 20917TIP3 H119325 6.563 0.085 9.989 -0.2483 -0.7856 0.4898 20917TIP3 H219326 6.504 -0.039 9.926 -0.1847 -0.3249 -0.4907 20918TIP3 OH219327 11.767 6.702 9.577 -0.2861 -0.5064 0.2380 20918TIP3 H119328 11.707 6.630 9.597 0.2172 -1.2499 -0.8356 20918TIP3 H219329 11.854 6.662 9.581 0.3415 0.8840 3.3127 20919TIP3 OH219330 3.457 5.188 10.087 0.0214 -0.1433 0.2414 20919TIP3 H119331 3.509 5.113 10.059 -0.8273 0.0374 -1.9868 20919TIP3 H219332 3.515 5.263 10.076 0.0756 -0.2045 0.1109 20920TIP3 OH219333 11.365 4.955 0.180 0.1996 0.0975 0.2011 20920TIP3 H119334 11.378 4.991 0.268 1.4666 2.0314 -0.6987 20920TIP3 H219335 11.328 4.868 0.194 -2.0588 1.3089 2.5984 20921TIP3 OH219336 3.487 3.130 9.422 -0.5625 0.1614 -0.5012 20921TIP3 H119337 3.427 3.075 9.372 0.4020 -0.4906 -0.9842 20921TIP3 H219338 3.573 3.088 9.411 -0.2579 0.1425 1.4798 20922TIP3 OH219339 0.088 10.598 11.179 0.0147 -0.3695 0.3582 20922TIP3 H119340 0.040 10.653 11.118 0.6027 0.8788 0.9743 20922TIP3 H219341 0.028 10.525 11.199 0.3281 -1.5850 -2.7085 20923TIP3 OH219342 7.680 10.369 0.513 0.4646 -0.3616 0.1431 20923TIP3 H119343 7.667 10.290 0.461 0.1277 -1.7558 2.2473 20923TIP3 H219344 7.774 10.386 0.508 0.2323 0.7165 -2.4377 20924TIP3 OH219345 9.631 10.824 9.380 0.2231 -0.0627 0.0707 20924TIP3 H119346 9.703 10.779 9.423 0.8844 -1.1938 -2.0664 20924TIP3 H219347 9.552 10.794 9.426 1.0104 1.1533 2.3997 20925TIP3 OH219348 2.577 3.255 11.028 -0.1859 -0.1379 -0.7532 20925TIP3 H119349 2.519 3.240 10.953 0.3580 0.6755 -1.3543 20925TIP3 H219350 2.529 3.219 11.103 -1.1893 -0.0466 -1.3280 20926TIP3 OH219351 7.708 4.585 11.563 -0.1109 -0.2403 -0.8264 20926TIP3 H119352 7.803 4.595 11.563 0.2624 -2.7603 0.6544 20926TIP3 H219353 7.690 4.526 11.637 -2.9370 0.8904 -0.4821 20927TIP3 OH219354 11.652 0.779 0.927 -0.0007 -0.5128 -0.2570 20927TIP3 H119355 11.663 0.852 0.987 0.4427 1.0952 -2.2141 20927TIP3 H219356 11.648 0.702 0.985 -1.7162 1.0813 1.9607 20928TIP3 OH219357 7.381 0.684 10.182 -0.2700 0.5626 -0.4330 20928TIP3 H119358 7.294 0.715 10.209 0.8258 3.4231 0.1506 20928TIP3 H219359 7.363 0.614 10.120 -3.0481 2.0386 -1.4773 20929TIP3 OH219360 8.001 0.336 3.333 -1.0776 -0.4799 0.0543 20929TIP3 H119361 8.038 0.332 3.421 -0.9588 0.7767 0.0802 20929TIP3 H219362 7.917 0.382 3.344 -0.9244 -0.0470 -0.5159 20930TIP3 OH219363 10.509 6.054 3.883 0.2309 0.0493 0.2581 20930TIP3 H119364 10.479 6.089 3.967 1.4630 -0.1359 0.7916 20930TIP3 H219365 10.482 5.962 3.885 -1.2630 0.4497 -0.3041 20931TIP3 OH219366 5.384 7.932 10.253 0.2041 0.3855 -0.4146 20931TIP3 H119367 5.342 8.002 10.204 -0.5684 -0.1825 -0.5860 20931TIP3 H219368 5.423 7.876 10.187 0.6103 0.5247 -0.2923 20932TIP3 OH219369 7.855 1.642 10.994 0.1255 0.3192 -0.5566 20932TIP3 H119370 7.930 1.694 11.022 0.4542 0.1847 -1.1876 20932TIP3 H219371 7.838 1.669 10.904 1.8016 -2.3009 -1.7974 20933TIP3 OH219372 6.933 9.347 11.716 0.2961 -0.4043 0.3918 20933TIP3 H119373 6.999 9.405 11.755 -1.3194 0.3204 2.2132 20933TIP3 H219374 6.930 9.272 11.775 1.3091 -1.7310 -1.1506 20934TIP3 OH219375 8.634 0.294 10.948 0.1739 0.1039 -0.3518 20934TIP3 H119376 8.714 0.299 11.000 -0.2073 -1.1463 0.4159 20934TIP3 H219377 8.601 0.384 10.946 1.7765 0.7084 -1.0218 20935TIP3 OH219378 3.011 3.622 10.579 -0.1409 0.7418 -0.0985 20935TIP3 H119379 2.979 3.539 10.543 -0.8816 1.8086 -2.0629 20935TIP3 H219380 2.941 3.684 10.559 0.6237 1.9459 0.8809 20936TIP3 OH219381 0.802 2.068 12.916 -0.4731 0.4507 0.1506 20936TIP3 H119382 0.793 1.981 12.876 -0.4880 -0.7096 2.4957 20936TIP3 H219383 0.861 2.115 12.858 -1.4372 -0.6640 -1.8600 20937TIP3 OH219384 2.871 7.850 3.481 0.3898 0.1673 -0.6273 20937TIP3 H119385 2.966 7.845 3.488 0.8725 0.2163 -4.6445 20937TIP3 H219386 2.839 7.773 3.528 2.7527 -1.8874 -2.1058 20938TIP3 OH219387 0.134 10.293 2.050 -0.4068 -0.1912 0.1978 20938TIP3 H119388 0.171 10.334 1.972 -1.3705 -0.8004 -0.6122 20938TIP3 H219389 0.039 10.304 2.041 -0.6230 -1.5131 0.5474 20939TIP3 OH219390 7.872 11.793 2.633 0.3618 0.0527 0.2754 20939TIP3 H119391 7.899 11.752 2.715 0.6609 -1.4100 -0.5110 20939TIP3 H219392 7.920 11.876 2.631 2.3803 -1.0350 0.4216 20940TIP3 OH219393 1.027 1.255 11.056 0.0330 -0.5851 0.0530 20940TIP3 H119394 1.024 1.189 11.125 1.4016 0.9134 1.6436 20940TIP3 H219395 1.056 1.334 11.100 -1.6105 1.1335 -1.7689 20941TIP3 OH219396 0.828 0.575 9.105 0.1533 -0.1111 0.5994 20941TIP3 H119397 0.901 0.635 9.091 -1.0609 1.8624 2.1054 20941TIP3 H219398 0.865 0.502 9.155 1.8415 -1.1707 -1.9717 20942TIP3 OH219399 6.367 6.560 2.100 0.4054 -0.7597 -0.3025 20942TIP3 H119400 6.354 6.467 2.118 0.0444 -0.7520 -0.5095 20942TIP3 H219401 6.352 6.568 2.006 -0.1292 -0.3944 -0.1883 20943TIP3 OH219402 1.188 8.922 3.829 -0.1329 0.0038 0.1033 20943TIP3 H119403 1.266 8.881 3.791 -1.0144 -1.1365 -0.4992 20943TIP3 H219404 1.219 8.955 3.914 1.2540 0.4732 -0.5438 20944TIP3 OH219405 1.026 10.194 8.061 -0.1877 -0.5956 -0.4681 20944TIP3 H119406 0.976 10.175 8.141 1.2897 0.2598 0.7086 20944TIP3 H219407 0.959 10.202 7.993 -1.5169 -1.1071 0.7177 20945TIP3 OH219408 7.797 9.632 10.021 0.5904 0.0183 -0.2115 20945TIP3 H119409 7.890 9.640 9.998 0.2047 1.8959 -1.2687 20945TIP3 H219410 7.788 9.681 10.102 0.7108 -1.2105 0.5826 20946TIP3 OH219411 1.033 5.363 10.437 -0.4717 0.1349 -0.1560 20946TIP3 H119412 1.072 5.347 10.523 0.2892 -0.4133 -0.5879 20946TIP3 H219413 1.093 5.424 10.394 -1.7549 1.8154 0.3201 20947TIP3 OH219414 3.425 0.790 3.955 -0.5105 0.2063 -0.3743 20947TIP3 H119415 3.479 0.850 3.904 -0.3444 -0.0700 -0.5245 20947TIP3 H219416 3.348 0.775 3.901 -0.5073 0.2086 -0.3795 20948TIP3 OH219417 3.340 10.519 12.289 -0.3558 -0.4596 -0.3347 20948TIP3 H119418 3.379 10.435 12.314 1.1617 0.6468 1.3109 20948TIP3 H219419 3.352 10.523 12.194 -0.4113 -2.0610 -0.4393 20949TIP3 OH219420 9.530 2.718 2.941 -0.3955 -0.6731 0.2999 20949TIP3 H119421 9.506 2.654 3.008 1.6485 -1.3693 0.4314 20949TIP3 H219422 9.545 2.667 2.862 -0.3853 -0.1417 -0.0497 20950TIP3 OH219423 9.146 -0.011 0.687 -0.1050 0.1778 0.2020 20950TIP3 H119424 9.184 -0.011 0.775 -0.3491 1.2151 0.3263 20950TIP3 H219425 9.111 0.078 0.676 1.0878 0.4833 -1.4418 20951TIP3 OH219426 10.294 6.342 10.585 -0.3193 -0.3313 0.4143 20951TIP3 H119427 10.227 6.401 10.550 0.1186 -0.0320 0.0741 20951TIP3 H219428 10.347 6.318 10.509 -0.1938 -0.7718 0.6373 20952TIP3 OH219429 5.643 0.288 0.237 -0.0891 -0.4407 0.6160 20952TIP3 H119430 5.704 0.361 0.232 -1.5858 0.7942 -0.7222 20952TIP3 H219431 5.693 0.211 0.210 1.6665 -0.0829 2.6042 20953TIP3 OH219432 8.282 4.002 11.482 -0.1552 -0.0171 0.3387 20953TIP3 H119433 8.359 3.945 11.480 -0.7601 -0.9188 1.5699 20953TIP3 H219434 8.216 3.952 11.530 -0.4726 2.0083 2.1736 20954TIP3 OH219435 3.609 3.541 1.993 0.1203 -0.3388 -0.0154 20954TIP3 H119436 3.618 3.464 2.049 -1.0216 0.1661 0.8905 20954TIP3 H219437 3.615 3.616 2.052 -1.0116 0.2053 -0.5527 20955TIP3 OH219438 10.972 10.929 1.951 -0.8282 -0.2985 0.2811 20955TIP3 H119439 10.939 10.845 1.922 0.2543 -0.0622 -1.8330 20955TIP3 H219440 11.033 10.908 2.021 -0.6752 -1.2667 -0.1287 20956TIP3 OH219441 7.527 10.924 11.206 0.6610 0.0126 -0.4043 20956TIP3 H119442 7.595 10.961 11.263 0.7708 0.1148 -0.6048 20956TIP3 H219443 7.481 10.862 11.263 -0.0269 1.0116 0.1567 20957TIP3 OH219444 8.144 10.377 9.456 -0.1327 -0.1708 -0.0852 20957TIP3 H119445 8.067 10.372 9.512 -0.8332 1.2734 -0.8649 20957TIP3 H219446 8.217 10.353 9.514 -1.1872 -2.2274 0.4919 20958TIP3 OH219447 4.144 8.511 10.064 -0.4961 0.1961 -0.1972 20958TIP3 H119448 4.075 8.465 10.112 -0.6458 -0.0413 -0.6341 20958TIP3 H219449 4.226 8.471 10.095 -0.6163 -0.2783 -0.4725 20959TIP3 OH219450 9.027 4.343 12.019 0.4420 0.4828 0.1030 20959TIP3 H119451 8.967 4.339 12.094 -0.2025 1.0417 -0.3767 20959TIP3 H219452 8.974 4.314 11.945 1.6715 -2.3723 0.1747 20960TIP3 OH219453 0.404 8.681 8.409 -0.3852 0.4528 -0.5823 20960TIP3 H119454 0.323 8.634 8.430 -0.5007 1.4429 1.5009 20960TIP3 H219455 0.469 8.644 8.469 0.6362 -0.0421 -1.9503 20961TIP3 OH219456 5.362 0.384 11.632 -0.7899 -0.1718 0.5262 20961TIP3 H119457 5.310 0.464 11.617 -0.6358 -0.3027 -0.8111 20961TIP3 H219458 5.362 0.373 11.727 -2.2222 0.4942 0.6269 20962TIP3 OH219459 11.311 11.849 9.053 0.2460 -0.2164 -0.0723 20962TIP3 H119460 11.383 11.812 9.104 0.5291 0.3122 -0.0838 20962TIP3 H219461 11.297 11.786 8.983 1.4627 0.2154 -0.7332 20963TIP3 OH219462 8.079 9.579 11.126 -0.1717 -0.0441 -0.1774 20963TIP3 H119463 8.093 9.577 11.031 1.0592 -3.0534 -0.0616 20963TIP3 H219464 8.162 9.550 11.163 -0.8236 0.4476 1.8066 20964TIP3 OH219465 9.296 7.512 12.338 0.3838 -0.0598 -0.5629 20964TIP3 H119466 9.358 7.440 12.328 0.8180 0.2331 -0.0358 20964TIP3 H219467 9.349 7.591 12.323 -0.2095 0.1428 -1.7297 20965TIP3 OH219468 1.894 10.555 2.755 -0.0203 -0.1279 0.3652 20965TIP3 H119469 1.853 10.621 2.811 0.1611 -0.1043 0.4719 20965TIP3 H219470 1.941 10.498 2.816 -1.0806 -1.0220 0.3741 20966TIP3 OH219471 11.712 9.121 12.594 0.1592 0.1805 -0.2593 20966TIP3 H119472 11.795 9.098 12.635 -0.1640 0.6330 0.6653 20966TIP3 H219473 11.663 9.167 12.662 -0.7141 0.2272 -0.9020 20967TIP3 OH219474 0.124 11.629 10.571 0.2806 0.2779 0.5913 20967TIP3 H119475 0.203 11.676 10.595 0.0539 1.1510 -0.3184 20967TIP3 H219476 0.065 11.696 10.537 0.7144 -0.8659 -2.7493 20968TIP3 OH219477 4.267 1.222 3.800 0.3466 0.1831 0.0526 20968TIP3 H119478 4.265 1.303 3.851 0.1843 -0.2227 0.6997 20968TIP3 H219479 4.347 1.228 3.748 0.2124 0.8623 -0.0850 20969TIP3 OH219480 10.275 2.802 4.268 -0.0082 -0.4149 0.7985 20969TIP3 H119481 10.355 2.853 4.284 0.4613 -1.5167 2.1284 20969TIP3 H219482 10.266 2.802 4.172 0.4546 1.3849 0.7039 20970TIP3 OH219483 7.020 5.710 11.930 -0.1379 -0.0273 -0.6184 20970TIP3 H119484 7.056 5.650 11.995 -2.0352 -1.6112 -0.9322 20970TIP3 H219485 6.998 5.789 11.980 -1.0830 -1.0114 0.5960 20971TIP3 OH219486 3.980 9.689 3.601 0.2034 -0.2598 0.1884 20971TIP3 H119487 4.056 9.679 3.659 0.2220 -1.1081 0.0283 20971TIP3 H219488 3.953 9.599 3.580 1.1512 -0.0374 -2.3779 20972TIP3 OH219489 9.877 3.456 10.993 0.4563 -0.3756 0.7633 20972TIP3 H119490 9.796 3.453 11.045 0.1555 0.6711 0.3800 20972TIP3 H219491 9.935 3.514 11.043 -0.3878 1.9362 -0.7604 20973TIP3 OH219492 7.365 4.816 0.256 0.6529 0.0742 -0.0257 20973TIP3 H119493 7.421 4.832 0.180 0.4630 -0.3990 -0.2650 20973TIP3 H219494 7.319 4.900 0.269 1.3592 0.4413 0.1308 20974TIP3 OH219495 5.176 6.172 3.388 -0.6452 -0.1955 -0.4684 20974TIP3 H119496 5.229 6.196 3.312 -1.9401 -0.4602 -1.5015 20974TIP3 H219497 5.109 6.240 3.394 0.5823 0.9476 1.7112 20975TIP3 OH219498 6.811 1.138 10.924 0.0297 0.1703 -1.3729 20975TIP3 H119499 6.860 1.071 10.973 1.8937 2.0491 -0.5121 20975TIP3 H219500 6.777 1.196 10.992 -1.7017 0.0586 -2.1045 20976TIP3 OH219501 8.397 6.217 3.905 -0.5577 0.0747 0.4159 20976TIP3 H119502 8.378 6.187 3.816 0.0902 -1.5968 0.7955 20976TIP3 H219503 8.450 6.296 3.893 1.2272 -1.2324 -0.7352 20977TIP3 OH219504 7.690 7.359 11.130 -0.6421 0.5647 -0.4099 20977TIP3 H119505 7.750 7.413 11.079 -0.2915 1.5695 1.0156 20977TIP3 H219506 7.709 7.270 11.102 1.1909 0.8902 -0.3382 20978TIP3 OH219507 0.864 6.961 2.569 0.5213 -0.3908 0.3061 20978TIP3 H119508 0.918 6.978 2.492 1.1435 0.2229 0.8588 20978TIP3 H219509 0.797 7.030 2.566 0.3932 -0.5212 0.1774 20979TIP3 OH219510 2.116 6.669 1.708 0.5272 0.5108 -0.9097 20979TIP3 H119511 2.083 6.751 1.674 1.8351 1.6263 0.3641 20979TIP3 H219512 2.059 6.602 1.671 -1.6303 2.1151 -0.6364 20980TIP3 OH219513 7.389 0.286 0.184 -0.0586 0.0662 0.2743 20980TIP3 H119514 7.358 0.228 0.115 1.4699 -0.3703 -0.0901 20980TIP3 H219515 7.330 0.361 0.181 -0.6073 -0.3859 -0.8563 20981TIP3 OH219516 8.178 9.197 10.396 0.3995 -0.2887 0.0794 20981TIP3 H119517 8.244 9.172 10.461 0.7353 -0.2272 -0.2305 20981TIP3 H219518 8.100 9.147 10.420 0.2238 0.4473 1.0836 20982TIP3 OH219519 10.219 3.380 1.429 0.2634 -0.7189 0.2716 20982TIP3 H119520 10.246 3.346 1.514 -0.2456 -2.1940 -0.1290 20982TIP3 H219521 10.124 3.372 1.428 0.0252 1.4636 0.4371 20983TIP3 OH219522 2.045 7.073 11.982 0.2862 0.1697 -0.0221 20983TIP3 H119523 2.085 7.064 12.068 2.2302 0.3879 -0.8637 20983TIP3 H219524 2.065 6.992 11.937 -1.3176 -0.2351 -0.0843 20984TIP3 OH219525 0.375 3.857 0.597 0.6357 0.2835 -0.4166 20984TIP3 H119526 0.290 3.899 0.600 1.1698 1.3646 0.6820 20984TIP3 H219527 0.401 3.849 0.689 0.8957 -1.7900 -0.6175 20985TIP3 OH219528 5.016 3.912 9.956 -0.7061 -0.1684 0.2411 20985TIP3 H119529 5.075 3.981 9.926 -0.3270 -0.3142 0.6476 20985TIP3 H219530 5.073 3.843 9.989 -1.1059 -0.0365 1.2439 20986TIP3 OH219531 5.067 10.106 12.102 0.3618 0.2684 0.3583 20986TIP3 H119532 4.998 10.172 12.109 -1.1032 -0.8009 -2.4381 20986TIP3 H219533 5.024 10.024 12.127 2.1791 0.2293 3.8746 20987TIP3 OH219534 3.140 6.478 1.892 0.2181 0.2712 -0.0701 20987TIP3 H119535 3.102 6.407 1.841 1.3005 0.7648 -1.6388 20987TIP3 H219536 3.204 6.435 1.949 -0.9587 -0.2791 0.8834 20988TIP3 OH219537 2.552 6.941 0.334 0.2283 0.2173 -0.0256 20988TIP3 H119538 2.533 6.850 0.356 0.4426 -0.1164 -1.1491 20988TIP3 H219539 2.555 6.942 0.238 0.5791 1.3315 -0.0139 20989TIP3 OH219540 6.704 3.404 12.342 -0.1915 0.2580 -0.1017 20989TIP3 H119541 6.795 3.396 12.311 0.2643 -2.2965 1.5630 20989TIP3 H219542 6.712 3.434 12.432 -1.0110 0.2532 -0.0205 20990TIP3 OH219543 6.243 9.029 2.317 0.3555 -0.6599 -0.1050 20990TIP3 H119544 6.237 9.094 2.386 -1.9954 -0.0486 -0.8057 20990TIP3 H219545 6.297 9.070 2.249 0.2092 -0.0951 0.1205 20991TIP3 OH219546 3.067 2.907 4.166 -0.0684 -0.8495 -0.0185 20991TIP3 H119547 3.118 2.952 4.233 -0.5581 0.6794 -0.6320 20991TIP3 H219548 3.022 2.837 4.213 -0.3238 0.1189 1.2285 20992TIP3 OH219549 3.920 2.472 4.171 -0.3536 0.3122 -0.1475 20992TIP3 H119550 3.992 2.479 4.235 1.6790 0.0070 -2.2524 20992TIP3 H219551 3.890 2.381 4.179 1.0443 -0.2278 -0.7503 20993TIP3 OH219552 11.331 10.115 0.871 -0.4343 -0.2616 0.5175 20993TIP3 H119553 11.394 10.181 0.900 -0.1573 -0.5282 0.5338 20993TIP3 H219554 11.248 10.142 0.908 0.0829 -1.1419 2.4382 20994TIP3 OH219555 0.895 7.900 1.102 0.2927 0.6185 0.7061 20994TIP3 H119556 0.850 7.842 1.164 -2.6241 1.2855 -0.6279 20994TIP3 H219557 0.852 7.985 1.113 -0.2637 0.7932 -2.0618 20995TIP3 OH219558 7.638 5.547 11.069 0.2468 -0.2688 0.3308 20995TIP3 H119559 7.571 5.613 11.055 0.7896 0.2158 -0.0243 20995TIP3 H219560 7.604 5.493 11.140 -1.3142 -1.0851 -0.9456 20996TIP3 OH219561 8.717 11.524 12.066 0.6642 0.0122 -0.0565 20996TIP3 H119562 8.678 11.473 11.995 0.4535 0.2596 -0.1189 20996TIP3 H219563 8.793 11.566 12.025 -1.1111 2.5598 -0.9826 20997TIP3 OH219564 8.468 5.126 9.668 0.6147 0.6320 0.7042 20997TIP3 H119565 8.417 5.061 9.717 0.3309 -0.6750 -1.2220 20997TIP3 H219566 8.422 5.209 9.682 -1.2047 -0.2523 0.2225 20998TIP3 OH219567 0.411 9.602 9.681 0.1199 -0.2065 -0.4875 20998TIP3 H119568 0.427 9.550 9.603 -1.7214 -0.5388 -0.6919 20998TIP3 H219569 0.324 9.574 9.711 0.2640 0.7905 0.9768 20999TIP3 OH219570 11.843 5.863 11.013 0.6108 0.7601 0.5951 20999TIP3 H119571 11.929 5.830 10.986 -0.3156 -2.0943 0.8291 20999TIP3 H219572 11.856 5.893 11.103 1.1781 -0.7668 1.0660 21000TIP3 OH219573 11.060 10.283 8.212 0.0809 -0.9228 0.0931 21000TIP3 H119574 11.133 10.298 8.151 -1.0043 -1.6479 -1.4487 21000TIP3 H219575 11.063 10.357 8.272 -0.7054 1.6353 -2.7563 21001TIP3 OH219576 3.456 11.005 11.808 0.4075 -0.6188 -0.7775 21001TIP3 H119577 3.414 10.968 11.731 0.8476 -0.7432 -0.9603 21001TIP3 H219578 3.436 10.944 11.879 -0.2036 -0.3773 -0.7402 21002TIP3 OH219579 6.669 6.666 1.389 0.4642 0.4790 -0.4815 21002TIP3 H119580 6.746 6.692 1.439 0.4796 0.0550 -0.2814 21002TIP3 H219581 6.690 6.692 1.299 1.4582 -0.9125 -0.6861 21003TIP3 OH219582 11.416 6.363 12.241 0.0865 1.0587 0.6063 21003TIP3 H119583 11.403 6.268 12.237 3.0778 0.3549 3.4767 21003TIP3 H219584 11.368 6.390 12.318 -2.1026 2.3068 -1.0798 21004TIP3 OH219585 3.840 5.562 2.969 0.0755 -0.5206 -0.0348 21004TIP3 H119586 3.842 5.632 3.033 0.3508 1.2698 -1.9008 21004TIP3 H219587 3.920 5.573 2.918 -1.7935 0.5323 -3.0243 21005TIP3 OH219588 10.423 3.424 4.445 0.2405 0.2662 0.4337 21005TIP3 H119589 10.505 3.459 4.412 0.3957 -1.3954 -1.1129 21005TIP3 H219590 10.407 3.347 4.391 -1.5928 -0.2834 1.6779 21006TIP3 OH219591 10.648 8.481 2.821 -0.7769 -0.0419 0.1180 21006TIP3 H119592 10.721 8.425 2.849 0.7664 1.9473 0.3197 21006TIP3 H219593 10.610 8.435 2.746 0.6677 -1.1739 0.0360 21007TIP3 OH219594 9.872 3.150 4.330 -0.3761 0.3255 -0.1705 21007TIP3 H119595 9.828 3.071 4.362 0.2876 0.2605 0.6070 21007TIP3 H219596 9.965 3.136 4.351 -0.2714 1.3770 0.1265 21008TIP3 OH219597 7.405 2.654 1.070 0.2908 -0.1530 -0.3083 21008TIP3 H119598 7.364 2.645 0.985 1.3935 -0.2172 -0.8484 21008TIP3 H219599 7.499 2.658 1.052 0.4776 1.8052 0.7164 21009TIP3 OH219600 7.757 2.481 2.974 0.1783 0.4195 -0.2814 21009TIP3 H119601 7.829 2.519 2.924 0.4619 -0.8341 -0.8896 21009TIP3 H219602 7.795 2.402 3.014 -0.6846 0.0979 -0.0707 21010TIP3 OH219603 1.701 0.273 2.844 -0.2270 -0.1935 -0.0969 21010TIP3 H119604 1.621 0.238 2.806 -0.7434 -0.1993 0.9482 21010TIP3 H219605 1.760 0.199 2.850 -0.1843 -0.2151 -0.7624 21011TIP3 OH219606 5.737 1.105 0.800 -0.1953 0.0013 -0.1640 21011TIP3 H119607 5.821 1.141 0.772 -0.7892 1.4869 -0.1147 21011TIP3 H219608 5.724 1.141 0.888 -0.9949 -0.0292 -0.2701 21012TIP3 OH219609 0.610 0.126 3.577 0.4285 0.1017 -0.1975 21012TIP3 H119610 0.685 0.096 3.628 0.9838 1.0065 -0.4602 21012TIP3 H219611 0.587 0.211 3.615 -1.7263 -1.0085 1.1625 21013TIP3 OH219612 3.876 7.700 12.901 0.0216 -0.5635 -0.3490 21013TIP3 H119613 3.972 7.702 12.909 -0.0261 1.8078 0.4327 21013TIP3 H219614 3.846 7.656 12.980 0.4546 -0.5868 -0.1929 21014TIP3 OH219615 6.174 10.152 1.344 -0.1946 -0.1576 -0.7764 21014TIP3 H119616 6.253 10.100 1.326 -0.3922 -0.5286 -0.5917 21014TIP3 H219617 6.112 10.089 1.381 0.4139 0.6427 1.8548 21015TIP3 OH219618 0.625 8.032 2.259 0.3653 0.2053 0.1757 21015TIP3 H119619 0.702 8.069 2.215 0.8714 -1.3030 -0.2852 21015TIP3 H219620 0.560 8.022 2.189 0.0878 0.5889 0.3761 21016TIP3 OH219621 3.401 7.646 1.154 0.3689 0.2010 0.1168 21016TIP3 H119622 3.454 7.618 1.230 -0.4078 -1.1894 0.1784 21016TIP3 H219623 3.311 7.628 1.181 -0.2074 2.7060 0.0820 21017TIP3 OH219624 7.928 5.304 12.362 0.6703 -0.5731 -0.2960 21017TIP3 H119625 7.978 5.223 12.353 1.8916 -0.0024 1.0404 21017TIP3 H219626 7.952 5.338 12.448 -1.6806 -0.0267 0.2084 21018TIP3 OH219627 9.879 6.344 1.110 -0.2097 0.2400 -1.0117 21018TIP3 H119628 9.938 6.407 1.069 -0.9308 0.5012 -1.6539 21018TIP3 H219629 9.937 6.286 1.160 0.8515 -0.9438 -3.4679 21019TIP3 OH219630 2.472 6.531 11.493 0.2333 -0.4258 0.5757 21019TIP3 H119631 2.416 6.460 11.525 0.0387 -0.4222 0.2532 21019TIP3 H219632 2.475 6.518 11.398 1.2792 -0.7883 0.6494 21020TIP3 OH219633 4.983 0.015 9.671 -0.1109 0.6560 -0.3388 21020TIP3 H119634 5.054 0.079 9.671 0.6135 -0.1291 0.3393 21020TIP3 H219635 4.957 0.009 9.579 0.3886 1.2730 -0.5302 21021TIP3 OH219636 -0.012 0.624 11.992 0.3353 -0.9779 -0.2539 21021TIP3 H119637 -0.032 0.551 11.934 -0.4853 -1.5487 0.7165 21021TIP3 H219638 0.049 0.588 12.056 -0.0629 -0.8178 0.2233 21022TIP3 OH219639 3.075 2.320 3.635 -0.1321 0.1196 -0.2421 21022TIP3 H119640 3.117 2.235 3.647 -1.0539 -0.4586 -0.9319 21022TIP3 H219641 3.071 2.358 3.722 -3.6038 -2.4508 0.9354 21023TIP3 OH219642 4.476 2.833 8.373 -0.0383 0.4658 0.0690 21023TIP3 H119643 4.450 2.747 8.404 -0.5378 1.0769 1.4607 21023TIP3 H219644 4.571 2.837 8.390 -0.0009 0.1694 -0.0699 21024TIP3 OH219645 1.241 11.865 10.580 -0.0548 0.1554 -0.0765 21024TIP3 H119646 1.285 11.945 10.550 -0.9958 0.9204 0.5425 21024TIP3 H219647 1.305 11.795 10.564 0.7551 1.0173 -0.6874 21025TIP3 OH219648 11.483 11.213 2.830 0.1048 -0.1914 -0.7939 21025TIP3 H119649 11.525 11.281 2.777 0.6954 0.0434 -0.0355 21025TIP3 H219650 11.391 11.239 2.833 -0.0928 -0.5946 -2.2863 21026TIP3 OH219651 6.090 0.739 10.629 -0.0509 0.1882 0.2048 21026TIP3 H119652 6.138 0.699 10.557 -0.4446 -0.2762 0.1966 21026TIP3 H219653 6.081 0.831 10.604 0.6856 0.2443 0.1334 21027TIP3 OH219654 5.685 9.152 3.794 0.1934 -0.2317 -0.2648 21027TIP3 H119655 5.644 9.197 3.720 -0.9733 0.7641 0.9521 21027TIP3 H219656 5.772 9.190 3.800 0.9830 -1.5786 -2.1857 21028TIP3 OH219657 2.612 11.749 10.493 -0.3018 -0.4027 0.2343 21028TIP3 H119658 2.638 11.685 10.560 0.4279 -0.4799 -0.1211 21028TIP3 H219659 2.611 11.699 10.411 0.7460 0.1332 -0.1288 21029TIP3 OH219660 9.617 3.579 2.709 0.4123 0.3656 0.1982 21029TIP3 H119661 9.572 3.544 2.786 0.2664 -0.5482 -0.2826 21029TIP3 H219662 9.548 3.592 2.644 0.9850 -4.3108 -1.7921 21030TIP3 OH219663 11.455 2.352 1.745 -0.0814 -0.1568 0.5296 21030TIP3 H119664 11.431 2.443 1.729 1.2246 0.3129 1.0921 21030TIP3 H219665 11.531 2.357 1.803 -1.0282 -1.6443 1.9935 21031TIP3 OH219666 5.713 8.474 0.031 0.3475 -0.4949 0.0412 21031TIP3 H119667 5.645 8.529 -0.009 -0.9171 -1.2440 1.0830 21031TIP3 H219668 5.671 8.389 0.043 0.9174 -0.5266 2.1870 21032TIP3 OH219669 8.535 3.588 2.258 0.6514 -0.2160 0.8354 21032TIP3 H119670 8.609 3.649 2.266 0.9603 -0.0238 -2.2621 21032TIP3 H219671 8.479 3.608 2.333 0.4958 4.2312 -0.2204 21033TIP3 OH219672 11.070 1.942 12.374 0.4499 0.4434 0.2567 21033TIP3 H119673 11.041 1.873 12.313 1.6125 -1.6870 1.9589 21033TIP3 H219674 11.161 1.959 12.349 1.0628 -0.7327 1.5503 21034TIP3 OH219675 10.842 2.311 2.174 0.0406 -0.1048 -0.6015 21034TIP3 H119676 10.796 2.239 2.218 1.0776 1.4423 3.4469 21034TIP3 H219677 10.773 2.358 2.127 -1.4400 -1.2608 0.3128 21035TIP3 OH219678 6.394 10.214 9.670 0.0322 -0.4371 0.3924 21035TIP3 H119679 6.391 10.309 9.684 3.6752 -0.3578 1.6514 21035TIP3 H219680 6.319 10.180 9.719 -1.8812 1.7506 -0.8060 21036TIP3 OH219681 7.504 11.358 3.261 -0.2984 0.2327 -0.2932 21036TIP3 H119682 7.569 11.414 3.219 2.1306 0.3869 3.2966 21036TIP3 H219683 7.538 11.270 3.252 -2.0975 -0.3467 -2.4048 21037TIP3 OH219684 2.613 7.173 11.638 -0.1911 -0.2589 -0.0232 21037TIP3 H119685 2.546 7.109 11.659 1.8691 -3.0666 -1.3144 21037TIP3 H219686 2.695 7.134 11.670 1.4251 0.7591 -2.5720 21038TIP3 OH219687 0.595 7.312 8.391 -0.5296 -0.2178 0.2957 21038TIP3 H119688 0.614 7.345 8.304 2.7932 -0.7863 0.6681 21038TIP3 H219689 0.562 7.223 8.377 1.7788 -1.0308 -0.4129 21039TIP3 OH219690 4.606 4.667 3.451 0.4378 0.2175 -0.0227 21039TIP3 H119691 4.641 4.754 3.433 1.4210 -0.0239 0.6269 21039TIP3 H219692 4.528 4.660 3.396 1.9968 0.3799 -2.3590 21040TIP3 OH219693 5.504 7.674 9.542 -0.6803 -0.3696 -0.1766 21040TIP3 H119694 5.557 7.647 9.618 -1.1151 0.6017 0.4884 21040TIP3 H219695 5.540 7.759 9.517 -0.4894 -0.7218 -1.1246 21041TIP3 OH219696 7.980 7.341 11.786 -0.4252 0.2272 0.3981 21041TIP3 H119697 7.949 7.343 11.877 -2.2838 0.2731 -0.1800 21041TIP3 H219698 7.914 7.289 11.741 1.7964 -1.9977 -0.5041 21042TIP3 OH219699 11.533 7.854 11.197 -0.3748 0.4652 -0.0816 21042TIP3 H119700 11.574 7.784 11.247 -0.6802 -0.0089 -0.4975 21042TIP3 H219701 11.554 7.835 11.106 -0.0578 1.1774 -0.1701 21043TIP3 OH219702 8.579 6.794 1.662 0.2654 0.7405 -0.7767 21043TIP3 H119703 8.661 6.767 1.619 0.8693 1.7129 -0.2828 21043TIP3 H219704 8.525 6.827 1.591 -0.4352 -1.5107 -1.3765 21044TIP3 OH219705 1.847 7.774 0.551 -0.2178 0.4150 0.2708 21044TIP3 H119706 1.824 7.766 0.459 -0.0796 -0.9367 0.3405 21044TIP3 H219707 1.769 7.744 0.599 0.9531 -2.6079 0.5149 21045TIP3 OH219708 10.963 7.920 8.985 0.0084 -0.1998 0.0073 21045TIP3 H119709 10.929 8.008 9.003 -0.0037 -0.5034 1.6175 21045TIP3 H219710 10.994 7.888 9.070 1.4965 -1.1432 -0.8487 21046TIP3 OH219711 6.646 1.432 2.456 -0.2523 -0.6789 -0.0418 21046TIP3 H119712 6.644 1.526 2.438 -2.3706 -0.7513 -0.4244 21046TIP3 H219713 6.675 1.392 2.374 -0.2895 -0.4134 -0.1831 21047TIP3 OH219714 0.328 9.549 3.417 0.5049 0.0223 -0.4392 21047TIP3 H119715 0.325 9.481 3.350 0.1828 -1.1130 0.6805 21047TIP3 H219716 0.260 9.611 3.392 -1.1026 -1.5048 -0.0462 21048TIP3 OH219717 7.137 7.825 1.988 0.1572 0.4582 -0.8891 21048TIP3 H119718 7.194 7.748 1.991 0.3800 0.5075 -2.6464 21048TIP3 H219719 7.152 7.862 1.900 -2.0509 0.8755 -1.1313 21049TIP3 OH219720 0.459 5.287 10.073 0.0924 0.2554 -0.1668 21049TIP3 H119721 0.545 5.276 10.115 -0.5556 -0.8456 0.9417 21049TIP3 H219722 0.398 5.245 10.133 -1.2682 1.2141 -0.8438 21050TIP3 OH219723 3.019 0.814 8.976 0.0490 0.4069 -0.6669 21050TIP3 H119724 2.950 0.766 8.931 -1.1136 0.7964 0.6123 21050TIP3 H219725 2.975 0.889 9.014 1.5675 1.7701 -1.4508 21051TIP3 OH219726 9.190 1.824 3.916 0.1800 0.0713 0.1172 21051TIP3 H119727 9.107 1.855 3.951 -0.3419 0.6859 -1.5677 21051TIP3 H219728 9.170 1.796 3.827 2.0590 1.7763 -0.9298 21052TIP3 OH219729 0.063 1.866 3.191 0.4825 0.2211 -0.0298 21052TIP3 H119730 0.064 1.961 3.204 -2.4500 0.3909 -0.3286 21052TIP3 H219731 0.050 1.830 3.279 -0.7253 0.2711 -0.1709 21053TIP3 OH219732 5.897 7.039 1.043 0.0029 -0.3463 0.5214 21053TIP3 H119733 5.920 6.967 1.102 -0.8229 0.6926 2.1469 21053TIP3 H219734 5.852 7.103 1.098 -3.1380 -0.4468 -1.6777 21054TIP3 OH219735 7.332 7.796 12.903 -0.2796 -0.5032 0.3627 21054TIP3 H119736 7.411 7.821 12.951 0.6175 0.5902 -1.5401 21054TIP3 H219737 7.349 7.706 12.874 0.3599 -0.2285 -0.1492 21055TIP3 OH219738 2.254 10.356 9.467 0.4074 0.2710 -0.4148 21055TIP3 H119739 2.342 10.391 9.448 0.4525 0.6142 0.3933 21055TIP3 H219740 2.237 10.295 9.395 2.4317 -1.8794 0.7928 21056TIP3 OH219741 6.084 0.184 2.731 -0.3115 -0.1742 0.6652 21056TIP3 H119742 6.127 0.099 2.744 -1.4895 -0.7626 0.8958 21056TIP3 H219743 6.152 0.240 2.693 0.2804 -1.4536 -0.2633 21057TIP3 OH219744 4.798 9.214 4.674 -0.1639 0.0920 0.2197 21057TIP3 H119745 4.719 9.175 4.711 0.4153 -1.1229 0.2364 21057TIP3 H219746 4.870 9.163 4.712 0.7031 1.7871 0.9594 21058TIP3 OH219747 5.251 6.253 3.130 0.1410 0.7136 0.5538 21058TIP3 H119748 5.207 6.308 3.065 -0.6391 0.2971 0.7136 21058TIP3 H219749 5.341 6.248 3.100 -0.4717 -0.5388 -1.2406 21059TIP3 OH219750 7.787 0.233 11.314 -0.0258 0.3652 -0.0882 21059TIP3 H119751 7.716 0.169 11.318 1.3724 -1.1886 1.5203 21059TIP3 H219752 7.804 0.243 11.220 -0.3260 -1.6146 -0.4086 21060TIP3 OH219753 3.479 11.443 2.438 -0.0303 -0.7089 -0.4492 21060TIP3 H119754 3.397 11.416 2.396 -0.5615 1.3354 -0.8045 21060TIP3 H219755 3.453 11.469 2.527 0.4808 -1.3864 -0.0910 21061TIP3 OH219756 7.012 5.241 8.900 0.1400 -0.2207 -0.9003 21061TIP3 H119757 7.075 5.173 8.876 -1.9466 -2.0493 -1.5527 21061TIP3 H219758 6.964 5.204 8.974 0.4619 1.5657 0.2642 21062TIP3 OH219759 0.131 1.545 9.245 0.0026 0.4543 -0.1252 21062TIP3 H119760 0.146 1.456 9.212 -0.7532 0.2685 0.0221 21062TIP3 H219761 0.216 1.588 9.235 0.8715 -0.7941 1.3636 21063TIP3 OH219762 0.117 8.888 3.374 -0.0351 -0.7019 -0.0987 21063TIP3 H119763 0.185 8.943 3.414 0.7932 -0.4431 -1.7657 21063TIP3 H219764 0.106 8.815 3.434 2.0649 -0.9852 -0.0043 21064TIP3 OH219765 8.956 7.679 11.319 -1.0333 0.1293 -0.7272 21064TIP3 H119766 8.982 7.769 11.303 -1.5884 0.0783 -2.0675 21064TIP3 H219767 9.039 7.631 11.327 -0.7189 0.4727 -1.7847 21065TIP3 OH219768 1.940 7.665 3.526 0.1783 0.3982 -0.2155 21065TIP3 H119769 1.865 7.723 3.531 -2.3266 -2.6309 1.0253 21065TIP3 H219770 1.962 7.660 3.433 -0.1603 2.4368 -0.4384 21066TIP3 OH219771 1.252 0.642 9.229 -0.1443 0.8432 0.1548 21066TIP3 H119772 1.279 0.594 9.308 2.3011 -2.4554 -2.3578 21066TIP3 H219773 1.187 0.704 9.260 1.7685 0.9256 4.9860 21067TIP3 OH219774 2.984 2.291 0.770 -0.5282 -0.4611 -0.2239 21067TIP3 H119775 3.057 2.268 0.712 -0.0520 -1.4275 0.7252 21067TIP3 H219776 2.906 2.262 0.722 -0.0641 -2.4388 0.1249 21068TIP3 OH219777 10.571 1.012 0.265 -0.0849 0.1437 -0.3804 21068TIP3 H119778 10.500 0.949 0.256 -0.8824 1.0910 -0.8618 21068TIP3 H219779 10.561 1.048 0.353 0.9313 -1.0362 0.2486 21069TIP3 OH219780 6.198 9.016 0.700 0.2062 0.0616 -0.9734 21069TIP3 H119781 6.227 9.107 0.709 1.6360 -0.3040 -1.5226 21069TIP3 H219782 6.259 8.978 0.637 0.0414 -1.4486 -0.2638 21070TIP3 OH219783 4.509 4.111 2.119 0.1637 -0.0777 -0.8219 21070TIP3 H119784 4.532 4.129 2.211 -2.9190 -3.6050 0.9104 21070TIP3 H219785 4.518 4.195 2.075 3.2557 1.4800 2.3129 21071TIP3 OH219786 7.762 2.082 1.686 -0.0509 0.0057 -0.7415 21071TIP3 H119787 7.795 2.030 1.759 0.3927 0.2431 -0.7691 21071TIP3 H219788 7.823 2.065 1.614 -0.6041 -0.3875 -1.1221 21072TIP3 OH219789 4.997 9.923 8.873 -0.3443 0.1997 -0.3633 21072TIP3 H119790 4.912 9.880 8.862 -1.2423 1.6504 0.5108 21072TIP3 H219791 5.003 9.984 8.799 -0.7043 1.0513 0.2886 21073TIP3 OH219792 11.217 2.970 1.628 0.0852 0.3120 0.2353 21073TIP3 H119793 11.234 2.923 1.710 -1.2784 0.3812 0.5812 21073TIP3 H219794 11.299 3.016 1.609 1.1275 -1.3724 0.4329 21074TIP3 OH219795 10.583 6.299 2.851 -0.4235 -0.7799 -0.4572 21074TIP3 H119796 10.666 6.263 2.820 -0.8452 -1.2789 -1.0346 21074TIP3 H219797 10.517 6.238 2.819 -1.0484 -0.1702 -0.3562 21075TIP3 OH219798 9.540 10.597 7.988 -0.7176 -0.1555 -0.0842 21075TIP3 H119799 9.542 10.554 7.902 1.6385 -1.0500 0.3576 21075TIP3 H219800 9.533 10.690 7.967 -0.2752 -0.3605 -1.2489 21076TIP3 OH219801 4.701 2.920 8.749 -0.2729 -0.1649 -0.7025 21076TIP3 H119802 4.630 2.898 8.689 -0.0975 0.6859 -1.2353 21076TIP3 H219803 4.778 2.876 8.713 0.0010 0.9789 -1.5649 21077TIP3 OH219804 7.980 3.819 8.791 -0.2326 -0.5280 -0.2797 21077TIP3 H119805 8.035 3.866 8.853 -0.7940 0.8229 -0.7734 21077TIP3 H219806 7.894 3.814 8.834 0.2062 -2.5955 0.4778 21078TIP3 OH219807 1.501 9.078 2.917 -0.1682 -0.2850 0.1790 21078TIP3 H119808 1.481 9.171 2.904 -0.1307 -0.4222 -0.9657 21078TIP3 H219809 1.588 9.078 2.958 0.9603 0.1685 -2.0523 21079TIP3 OH219810 3.260 6.923 3.375 -0.9704 -0.3129 -0.5863 21079TIP3 H119811 3.173 6.935 3.337 -1.3848 -1.4825 -0.0667 21079TIP3 H219812 3.309 6.875 3.308 0.1675 2.5599 -1.9846 21080TIP3 OH219813 2.898 11.678 9.673 -0.5733 0.0216 -0.4388 21080TIP3 H119814 2.821 11.732 9.690 -1.9472 -1.3644 -1.8379 21080TIP3 H219815 2.966 11.740 9.648 -0.8340 1.3863 1.9383 21081TIP3 OH219816 8.096 7.401 9.326 -0.3792 0.2398 0.4681 21081TIP3 H119817 8.167 7.411 9.263 -0.1873 2.8124 0.9862 21081TIP3 H219818 8.123 7.327 9.381 1.4945 0.6473 0.1458 21082TIP3 OH219819 3.620 9.753 1.166 0.3846 -0.0039 0.1371 21082TIP3 H119820 3.657 9.840 1.173 0.3082 0.0625 -0.2654 21082TIP3 H219821 3.539 9.765 1.116 -0.3877 -0.0864 1.3125 21083TIP3 OH219822 5.383 0.623 10.804 -0.3290 0.4450 -0.0131 21083TIP3 H119823 5.364 0.681 10.730 3.6469 -0.1502 -1.7384 21083TIP3 H219824 5.357 0.536 10.774 -2.3216 0.6688 0.9154 21084TIP3 OH219825 11.228 2.063 1.129 -0.4987 0.4618 0.0218 21084TIP3 H119826 11.321 2.084 1.123 0.0353 -1.4655 0.6930 21084TIP3 H219827 11.224 1.990 1.191 -2.4987 0.6559 0.1892 21085TIP3 OH219828 0.373 11.763 3.347 0.4628 0.1782 0.3494 21085TIP3 H119829 0.346 11.853 3.366 -0.6270 -0.2707 0.9781 21085TIP3 H219830 0.294 11.720 3.316 0.9803 -0.5732 0.0349 21086TIP3 OH219831 5.635 5.234 3.261 -0.1210 0.5744 -0.6741 21086TIP3 H119832 5.657 5.239 3.354 -0.1852 -1.6396 -0.4849 21086TIP3 H219833 5.550 5.278 3.254 0.3371 1.6269 0.1148 21087TIP3 OH219834 9.146 4.731 1.181 0.4040 0.3040 0.3186 21087TIP3 H119835 9.051 4.729 1.193 0.4051 -0.5388 0.2219 21087TIP3 H219836 9.182 4.707 1.266 0.5411 0.8656 0.4228 21088TIP3 OH219837 7.933 6.133 12.352 -0.6013 0.0346 -0.1179 21088TIP3 H119838 7.995 6.160 12.419 -1.6992 1.8816 0.2202 21088TIP3 H219839 7.854 6.108 12.401 -0.4558 -1.4437 -0.5868 21089TIP3 OH219840 4.756 7.841 1.465 0.5531 0.3247 0.0281 21089TIP3 H119841 4.819 7.911 1.449 2.6974 -1.3657 0.5987 21089TIP3 H219842 4.672 7.878 1.440 1.9514 2.1659 -2.3305 21090TIP3 OH219843 4.781 0.433 1.964 -0.5763 -0.1081 0.0890 21090TIP3 H119844 4.868 0.447 1.927 -1.1023 -2.2695 -2.2909 21090TIP3 H219845 4.762 0.341 1.945 -3.4558 0.3588 0.2800 21091TIP3 OH219846 5.045 8.936 11.466 0.1256 -0.3689 0.2933 21091TIP3 H119847 5.071 8.853 11.427 0.3646 -0.0979 -0.1267 21091TIP3 H219848 5.094 8.940 11.548 0.7289 -0.2697 -0.0720 21092TIP3 OH219849 3.999 9.888 0.242 -0.3306 -0.0881 -0.0717 21092TIP3 H119850 3.985 9.932 0.325 -2.8078 -0.7465 -0.0703 21092TIP3 H219851 3.942 9.933 0.180 0.4677 -0.4617 -1.1183 21093TIP3 OH219852 4.882 1.929 8.127 0.4888 -0.0220 0.0717 21093TIP3 H119853 4.902 1.842 8.093 -0.2977 0.2605 -1.1640 21093TIP3 H219854 4.937 1.989 8.075 -2.0496 0.5841 -2.0930 21094TIP3 OH219855 5.438 3.719 3.206 -0.0117 0.1648 0.2633 21094TIP3 H119856 5.494 3.734 3.129 -0.7414 2.4644 0.1327 21094TIP3 H219857 5.482 3.766 3.277 -1.2103 1.1092 0.3985 21095TIP3 OH219858 9.233 8.636 9.923 -0.0788 0.1398 0.1755 21095TIP3 H119859 9.196 8.553 9.952 -1.3488 0.7995 0.5140 21095TIP3 H219860 9.180 8.703 9.965 1.3662 1.1592 0.4821 21096TIP3 OH219861 1.997 8.272 12.338 -0.2111 0.6792 -0.6024 21096TIP3 H119862 1.926 8.248 12.279 -0.7724 1.4815 -0.2703 21096TIP3 H219863 2.068 8.300 12.280 0.2830 -1.2174 -0.9793 21097TIP3 OH219864 0.342 3.650 4.753 0.0059 -0.4023 -0.0188 21097TIP3 H119865 0.328 3.584 4.821 -0.7371 -1.4963 -1.1751 21097TIP3 H219866 0.260 3.700 4.751 -0.5397 -1.2954 -1.0374 21098TIP3 OH219867 8.536 4.368 10.776 -0.1404 0.0744 0.0633 21098TIP3 H119868 8.486 4.307 10.721 -0.6256 1.4819 -1.1415 21098TIP3 H219869 8.475 4.439 10.793 1.3568 1.7980 -1.3580 21099TIP3 OH219870 1.321 9.995 11.736 -0.4350 -0.6655 0.2653 21099TIP3 H119871 1.316 9.899 11.731 0.4511 -0.7156 0.2554 21099TIP3 H219872 1.359 10.013 11.822 3.4579 -0.5042 -1.2934 21100TIP3 OH219873 4.979 5.931 1.335 0.2964 0.1545 0.5116 21100TIP3 H119874 4.914 5.861 1.342 0.8188 -0.7420 -2.3167 21100TIP3 H219875 5.059 5.893 1.372 0.0630 0.0299 0.8950 21101TIP3 OH219876 8.636 1.750 4.104 -0.5326 -0.0487 -0.2178 21101TIP3 H119877 8.587 1.751 4.186 0.7194 0.6521 0.5570 21101TIP3 H219878 8.720 1.709 4.126 0.7534 2.2396 -0.5234 21102TIP3 OH219879 3.081 10.898 1.042 0.7504 0.0575 0.2712 21102TIP3 H119880 3.045 10.949 0.969 -0.1218 -1.4110 -0.3732 21102TIP3 H219881 3.019 10.911 1.113 0.8564 0.3693 0.3103 21103TIP3 OH219882 4.072 5.879 4.654 1.0283 0.0738 -0.8385 21103TIP3 H119883 4.018 5.955 4.630 1.3025 0.1568 -1.2057 21103TIP3 H219884 4.037 5.850 4.738 1.0542 0.7361 -0.5939 21104TIP3 OH219885 2.769 1.694 10.641 0.1962 0.3437 0.2732 21104TIP3 H119886 2.837 1.759 10.621 -0.3455 1.6496 2.2860 21104TIP3 H219887 2.816 1.612 10.651 1.0965 0.6745 -1.0014 21105TIP3 OH219888 10.834 11.579 11.719 -0.1091 -0.6535 0.2899 21105TIP3 H119889 10.889 11.602 11.793 1.1100 -3.0636 0.2512 21105TIP3 H219890 10.838 11.483 11.715 -4.0635 -0.9692 0.0482 21106TIP3 OH219891 0.520 4.081 8.959 -0.4636 -0.7952 0.0402 21106TIP3 H119892 0.510 3.995 9.000 1.8130 -1.0156 0.2768 21106TIP3 H219893 0.538 4.140 9.033 -1.0194 -0.3032 -0.2155 21107TIP3 OH219894 11.349 4.262 12.816 -0.1368 0.0037 0.0674 21107TIP3 H119895 11.435 4.275 12.777 -0.0371 -0.2353 0.2014 21107TIP3 H219896 11.340 4.167 12.822 -0.2100 0.0369 0.4974 21108TIP3 OH219897 11.313 7.633 10.027 -0.0426 0.3860 0.6844 21108TIP3 H119898 11.309 7.667 9.937 1.0028 -0.6967 0.1905 21108TIP3 H219899 11.390 7.675 10.065 0.8660 -0.8571 0.2863 21109TIP3 OH219900 8.388 2.991 8.618 0.0940 -0.5693 0.0956 21109TIP3 H119901 8.322 2.934 8.659 -0.3611 0.2423 0.5136 21109TIP3 H219902 8.428 3.037 8.692 2.3026 -2.2127 0.0273 21110TIP3 OH219903 9.852 4.090 10.765 0.3484 -0.3673 -0.1517 21110TIP3 H119904 9.791 4.017 10.754 1.1105 -0.9393 -0.6703 21110TIP3 H219905 9.860 4.101 10.860 0.8330 -1.4953 -0.0407 21111TIP3 OH219906 6.324 4.249 8.472 -0.0908 -0.1961 -0.3291 21111TIP3 H119907 6.347 4.235 8.380 0.6362 -1.9903 0.0969 21111TIP3 H219908 6.331 4.163 8.512 0.0536 0.6366 1.5220 21112TIP3 OH219909 3.208 8.082 9.144 -0.2101 0.7262 0.3628 21112TIP3 H119910 3.283 8.068 9.086 -0.7454 0.2756 -0.2316 21112TIP3 H219911 3.226 8.028 9.221 0.6530 1.5660 0.7810 21113TIP3 OH219912 5.587 11.222 11.979 -0.0100 -0.3304 -0.0648 21113TIP3 H119913 5.516 11.284 11.997 0.1255 -0.1494 -0.1469 21113TIP3 H219914 5.612 11.239 11.888 0.4519 -0.0656 0.1071 21114TIP3 OH219915 7.587 6.413 8.190 -0.2776 -0.2534 -0.4912 21114TIP3 H119916 7.578 6.365 8.107 -2.5342 -1.7240 0.4911 21114TIP3 H219917 7.631 6.352 8.248 -1.2943 -0.3604 0.1872 21115TIP3 OH219918 0.850 8.201 12.656 -0.8189 -0.0794 0.0242 21115TIP3 H119919 0.814 8.249 12.730 -0.2230 -0.5385 0.6246 21115TIP3 H219920 0.777 8.147 12.625 -1.4541 1.1009 -0.5762 21116TIP3 OH219921 1.157 7.945 8.702 -0.0303 -0.2264 -0.2856 21116TIP3 H119922 1.155 7.964 8.608 0.8219 0.4433 -0.1811 21116TIP3 H219923 1.206 8.017 8.740 0.3405 -0.9117 0.5747 21117TIP3 OH219924 7.127 11.415 1.561 0.1109 0.4131 -0.2386 21117TIP3 H119925 7.105 11.328 1.592 -0.8203 0.7210 0.0137 21117TIP3 H219926 7.127 11.408 1.466 -1.4501 0.4540 -0.2669 21118TIP3 OH219927 11.743 11.897 12.509 -0.7293 0.1233 -0.2620 21118TIP3 H119928 11.748 11.861 12.597 0.6490 -1.3467 -0.8802 21118TIP3 H219929 11.650 11.910 12.492 -1.0095 0.4064 1.3776 21119TIP3 OH219930 10.884 11.154 1.661 0.6606 0.0337 0.2237 21119TIP3 H119931 10.898 11.104 1.580 0.2450 -0.9893 0.7671 21119TIP3 H219932 10.810 11.111 1.703 -0.0024 1.3994 0.5012 21120TIP3 OH219933 11.307 2.870 10.579 -0.3378 0.1650 0.3981 21120TIP3 H119934 11.391 2.888 10.621 0.6034 -1.6629 -0.5823 21120TIP3 H219935 11.255 2.950 10.593 1.6565 1.4695 0.7506 21121TIP3 OH219936 1.626 7.911 0.414 -0.0471 -0.1490 0.7164 21121TIP3 H119937 1.635 7.989 0.469 -0.2401 0.4444 -0.0653 21121TIP3 H219938 1.532 7.892 0.413 -0.1305 0.2484 0.0700 21122TIP3 OH219939 6.676 5.590 10.764 0.2061 0.4430 0.1919 21122TIP3 H119940 6.581 5.576 10.761 0.0320 1.2886 -3.3772 21122TIP3 H219941 6.689 5.654 10.834 -1.1534 -3.0413 3.9698 21123TIP3 OH219942 2.279 3.054 2.201 -0.0016 -0.2997 -0.7106 21123TIP3 H119943 2.365 3.018 2.222 -0.4816 -0.3819 1.3785 21123TIP3 H219944 2.245 3.084 2.286 -1.6775 0.5099 -1.6252 21124TIP3 OH219945 11.864 10.269 11.915 -0.0235 -0.3757 -0.4454 21124TIP3 H119946 11.920 10.259 11.838 -0.2125 0.3573 -0.6815 21124TIP3 H219947 11.814 10.187 11.918 -0.0527 -0.3927 -1.1297 21125TIP3 OH219948 8.815 1.758 12.096 -0.2436 0.2399 -0.0906 21125TIP3 H119949 8.759 1.727 12.167 1.3884 0.2662 1.2735 21125TIP3 H219950 8.866 1.681 12.071 -0.0315 0.5069 -0.4706 21126TIP3 OH219951 8.438 0.356 1.797 -0.0578 -0.4360 -0.8938 21126TIP3 H119952 8.429 0.402 1.881 -0.4246 -0.4436 -0.9277 21126TIP3 H219953 8.349 0.328 1.776 0.0335 -0.4245 -1.2923 21127TIP3 OH219954 10.225 0.981 0.309 -0.5100 -0.2902 -0.4298 21127TIP3 H119955 10.268 0.973 0.394 0.9275 1.4305 -0.9155 21127TIP3 H219956 10.166 1.056 0.319 2.4400 2.4586 -1.8663 21128TIP3 OH219957 1.350 9.107 0.906 -0.2091 -0.2991 -0.6386 21128TIP3 H119958 1.322 9.119 0.997 -0.8825 -0.3570 -0.8306 21128TIP3 H219959 1.360 9.196 0.873 0.3328 -0.2770 -0.4239 21129TIP3 OH219960 6.795 0.070 1.422 0.1918 0.0687 0.4864 21129TIP3 H119961 6.881 0.090 1.385 0.6993 2.3017 2.5731 21129TIP3 H219962 6.737 0.137 1.386 0.2026 0.8725 1.8923 21130TIP3 OH219963 1.528 10.774 3.367 -0.7183 0.5121 -0.7531 21130TIP3 H119964 1.600 10.819 3.325 -1.7114 -0.2984 -3.5448 21130TIP3 H219965 1.503 10.831 3.440 2.5660 0.8689 0.2682 21131TIP3 OH219966 8.992 8.070 1.929 0.2382 0.2712 0.3481 21131TIP3 H119967 9.009 8.151 1.977 0.3757 -1.3538 3.2841 21131TIP3 H219968 9.071 8.018 1.940 -0.1227 -0.5694 -0.8495 21132TIP3 OH219969 2.439 10.095 8.373 1.0151 0.4442 0.0053 21132TIP3 H119970 2.429 10.185 8.343 -0.0533 0.8389 1.4016 21132TIP3 H219971 2.514 10.098 8.433 2.9159 -0.2649 -2.2177 21133TIP3 OH219972 1.276 8.185 8.742 -0.1809 -0.0676 0.1925 21133TIP3 H119973 1.205 8.240 8.708 0.6318 0.0015 -1.4790 21133TIP3 H219974 1.328 8.243 8.796 -1.3766 -0.1178 1.4462 21134TIP3 OH219975 11.488 11.640 0.753 -0.1749 0.0006 0.6056 21134TIP3 H119976 11.489 11.726 0.710 -0.7075 0.4529 1.4515 21134TIP3 H219977 11.548 11.586 0.702 -0.3184 0.6948 -0.3180 21135TIP3 OH219978 10.890 9.727 11.702 0.1491 -0.0498 -0.2075 21135TIP3 H119979 10.909 9.821 11.693 -3.1155 0.6086 -2.1418 21135TIP3 H219980 10.917 9.690 11.618 -1.1690 -0.2434 -0.5611 21136TIP3 OH219981 10.133 9.556 3.451 -0.4018 0.3052 0.2400 21136TIP3 H119982 10.047 9.513 3.451 0.8892 -2.6111 2.0191 21136TIP3 H219983 10.180 9.515 3.378 0.4624 -0.5137 1.2210 21137TIP3 OH219984 1.165 8.853 8.683 -0.4725 -0.2553 0.2523 21137TIP3 H119985 1.177 8.944 8.713 2.2809 -0.3500 -0.3110 21137TIP3 H219986 1.097 8.818 8.740 0.3362 1.3669 2.3630 21138TIP3 OH219987 4.818 3.631 2.420 -0.0070 0.4770 -0.2575 21138TIP3 H119988 4.760 3.650 2.347 0.0330 -2.3215 -1.1283 21138TIP3 H219989 4.906 3.643 2.384 0.0865 3.2024 0.6285 21139TIP3 OH219990 4.039 4.531 8.468 0.5796 -0.0778 0.2283 21139TIP3 H119991 4.005 4.502 8.383 1.0423 0.8200 -0.2814 21139TIP3 H219992 3.980 4.492 8.532 -0.6314 0.3840 -0.5652 21140TIP3 OH219993 11.112 5.448 11.476 -0.1061 0.3501 -0.6922 21140TIP3 H119994 11.028 5.481 11.444 -0.5630 -1.1511 -1.1065 21140TIP3 H219995 11.089 5.375 11.533 0.8153 1.5303 1.2920 21141TIP3 OH219996 8.951 1.590 10.669 0.3887 -0.5066 -0.5375 21141TIP3 H119997 8.938 1.496 10.687 1.3234 -0.1167 2.8802 21141TIP3 H219998 9.042 1.606 10.692 0.2418 1.2661 -1.0681 21142TIP3 OH219999 6.771 11.032 8.242 0.5648 0.0884 -0.2131 21142TIP3 H120000 6.848 11.089 8.244 0.2473 0.5102 1.4094 21142TIP3 H220001 6.742 11.034 8.151 1.3127 1.5063 -0.4439 21143TIP3 OH220002 0.617 2.261 2.648 -0.0110 -0.6658 -0.7271 21143TIP3 H120003 0.590 2.300 2.565 1.0207 -1.2927 -1.3828 21143TIP3 H220004 0.657 2.333 2.696 -1.1473 -0.1605 -0.5101 21144TIP3 OH220005 8.476 5.342 8.328 0.2020 0.2234 -0.2435 21144TIP3 H120006 8.436 5.257 8.346 0.0363 0.3650 0.0653 21144TIP3 H220007 8.508 5.335 8.238 2.1246 -0.9088 0.4732 21145TIP3 OH220008 5.468 0.881 8.650 -0.1517 0.3487 0.0316 21145TIP3 H120009 5.406 0.808 8.642 -1.2348 1.0334 1.6104 21145TIP3 H220010 5.414 0.959 8.643 0.7646 0.9842 -0.0403 21146TIP3 OH220011 9.035 3.815 11.339 -0.8070 0.2636 -0.1384 21146TIP3 H120012 9.086 3.741 11.307 -2.3531 -0.6424 -0.6403 21146TIP3 H220013 9.097 3.867 11.391 0.6930 -0.5441 -1.0486 21147TIP3 OH220014 0.123 8.809 2.295 -0.2058 -0.3400 0.7566 21147TIP3 H120015 0.169 8.796 2.378 -1.4375 -0.7208 1.4057 21147TIP3 H220016 0.038 8.846 2.319 -0.2651 0.3434 -0.4101 21148TIP3 OH220017 2.562 0.731 3.607 -0.6974 -0.0018 0.1726 21148TIP3 H120018 2.586 0.684 3.687 -0.1378 0.1668 0.1047 21148TIP3 H220019 2.598 0.818 3.618 0.2169 -0.2547 -0.6749 21149TIP3 OH220020 4.809 0.610 11.728 -0.3110 0.4300 0.3478 21149TIP3 H120021 4.790 0.703 11.716 -1.3894 0.3832 1.5126 21149TIP3 H220022 4.774 0.569 11.648 0.4777 1.0440 -0.3286 21150TIP3 OH220023 4.586 0.445 7.757 -0.2135 0.1209 0.1443 21150TIP3 H120024 4.552 0.522 7.712 -0.6446 -0.0878 0.1119 21150TIP3 H220025 4.515 0.415 7.812 0.1245 0.0410 0.5424 21151TIP3 OH220026 9.111 8.815 1.638 0.4017 0.0146 0.9747 21151TIP3 H120027 9.160 8.896 1.641 0.2130 0.1002 2.3085 21151TIP3 H220028 9.171 8.748 1.671 0.7866 -0.5463 -0.7449 21152TIP3 OH220029 3.038 6.502 0.763 0.6448 0.7930 -0.5625 21152TIP3 H120030 3.053 6.407 0.754 0.1266 0.6663 -0.1296 21152TIP3 H220031 2.993 6.511 0.847 0.9341 1.4554 -0.4735 21153TIP3 OH220032 0.396 2.362 0.116 0.3575 -0.3331 -0.4537 21153TIP3 H120033 0.318 2.384 0.064 -0.5996 0.0186 1.0694 21153TIP3 H220034 0.443 2.297 0.062 -0.7874 -0.2775 -1.5711 21154TIP3 OH220035 1.142 0.150 3.657 -0.2917 0.2811 -0.3419 21154TIP3 H120036 1.230 0.123 3.680 0.4945 1.0404 -2.2665 21154TIP3 H220037 1.134 0.238 3.693 0.6010 1.1014 -2.0187 21155TIP3 OH220038 10.796 7.004 9.624 -0.5145 -0.9175 0.0691 21155TIP3 H120039 10.761 7.002 9.534 1.9766 0.2712 -1.0135 21155TIP3 H220040 10.891 7.006 9.613 -0.1164 -1.0549 2.7823 21156TIP3 OH220041 5.396 2.655 11.072 -0.2379 -0.7592 0.1377 21156TIP3 H120042 5.474 2.700 11.039 0.0985 -1.3404 0.1262 21156TIP3 H220043 5.334 2.660 10.999 0.2639 -1.4519 -0.3576 21157TIP3 OH220044 9.165 4.858 8.791 0.0047 -0.2495 -0.2318 21157TIP3 H120045 9.194 4.813 8.712 0.1053 2.0915 -1.6424 21157TIP3 H220046 9.242 4.864 8.846 0.5318 0.0854 -0.9932 21158TIP3 OH220047 3.957 3.322 1.993 0.0405 -0.3590 0.1793 21158TIP3 H120048 3.946 3.363 2.079 1.6173 2.0830 -0.6821 21158TIP3 H220049 3.899 3.246 1.995 -2.1337 1.2121 2.3649 21159TIP3 OH220050 6.293 3.019 2.042 1.0494 -0.5560 -0.5723 21159TIP3 H120051 6.316 3.108 2.015 -1.8355 0.1961 -0.8643 21159TIP3 H220052 6.377 2.974 2.048 2.4921 1.7278 -1.9716 21160TIP3 OH220053 2.476 11.207 11.379 0.1384 -0.3409 -0.3802 21160TIP3 H120054 2.544 11.248 11.432 -1.6619 0.4807 1.4372 21160TIP3 H220055 2.503 11.116 11.371 1.0254 -0.2327 1.0579 21161TIP3 OH220056 2.984 1.581 8.677 0.6622 -0.3456 -0.0417 21161TIP3 H120057 2.999 1.676 8.675 -4.2708 0.6907 0.1997 21161TIP3 H220058 2.963 1.559 8.586 0.8787 -1.0552 0.0786 21162TIP3 OH220059 11.102 2.507 12.351 -0.5821 0.9376 0.7904 21162TIP3 H120060 11.058 2.425 12.328 0.9478 0.6880 -1.5680 21162TIP3 H220061 11.038 2.575 12.332 -0.3698 0.5295 -1.6202 21163TIP3 OH220062 2.640 7.359 12.075 0.1654 -0.0437 0.0336 21163TIP3 H120063 2.732 7.337 12.064 -0.0523 -1.3496 0.6678 21163TIP3 H220064 2.610 7.306 12.149 -1.2982 -0.2696 -0.6693 21164TIP3 OH220065 7.676 10.945 8.817 -0.2304 -0.2780 0.0400 21164TIP3 H120066 7.707 10.980 8.901 -0.1205 0.5051 -0.3097 21164TIP3 H220067 7.727 10.866 8.803 1.4805 0.8593 -0.4148 21165TIP3 OH220068 2.324 1.451 12.800 0.5310 0.2318 -0.8244 21165TIP3 H120069 2.364 1.364 12.802 0.2922 0.1324 0.0549 21165TIP3 H220070 2.315 1.471 12.706 1.6972 -0.1634 -1.0349 21166TIP3 OH220071 4.597 1.350 3.290 0.2174 0.9427 0.6044 21166TIP3 H120072 4.517 1.305 3.316 -0.5899 2.0544 0.1072 21166TIP3 H220073 4.583 1.441 3.315 0.6631 1.4661 -0.9115 21167TIP3 OH220074 1.643 3.631 4.074 0.6877 -0.1153 -0.2591 21167TIP3 H120075 1.614 3.664 3.989 0.5655 -1.4273 -0.7463 21167TIP3 H220076 1.565 3.589 4.110 1.1336 -0.8619 -0.1575 21168TIP3 OH220077 8.422 2.516 10.131 0.0282 0.2578 -0.1133 21168TIP3 H120078 8.365 2.471 10.194 -0.3332 -2.2834 -2.0537 21168TIP3 H220079 8.365 2.535 10.057 0.7477 1.9001 -0.2811 21169TIP3 OH220080 2.194 10.310 10.373 -0.0282 -0.0487 -0.4482 21169TIP3 H120081 2.170 10.335 10.462 1.1378 0.2429 -0.2029 21169TIP3 H220082 2.112 10.315 10.324 -0.5841 0.2989 0.4859 21170TIP3 OH220083 9.823 1.638 2.927 0.1984 -0.0507 -0.1478 21170TIP3 H120084 9.774 1.613 3.006 0.3800 -0.2018 -0.0832 21170TIP3 H220085 9.896 1.576 2.924 2.7261 2.5108 1.9700 21171TIP3 OH220086 1.459 7.192 12.389 0.0993 -0.0621 0.2645 21171TIP3 H120087 1.469 7.271 12.442 0.0785 -0.4805 0.8942 21171TIP3 H220088 1.376 7.153 12.418 0.5618 -0.8083 0.6095 21172TIP3 OH220089 4.400 6.436 8.949 -0.2332 -0.5253 -0.3593 21172TIP3 H120090 4.458 6.441 8.874 -0.3699 1.5120 -0.3894 21172TIP3 H220091 4.449 6.474 9.021 -1.2118 0.5123 -0.2038 21173TIP3 OH220092 2.045 7.218 11.756 -0.3821 0.1969 0.0636 21173TIP3 H120093 2.047 7.168 11.837 -0.2416 0.2744 0.1087 21173TIP3 H220094 2.009 7.157 11.691 -2.5947 0.8136 0.6392 21174TIP3 OH220095 1.396 8.353 0.242 -0.1672 -0.4594 -0.2402 21174TIP3 H120096 1.406 8.292 0.316 1.3555 -2.0541 -1.6794 21174TIP3 H220097 1.302 8.353 0.224 -0.3702 -1.2293 0.7269 21175TIP3 OH220098 3.961 7.402 10.984 0.1522 0.2325 0.4634 21175TIP3 H120099 4.046 7.368 11.011 -0.0297 -1.0148 -0.4456 21175TIP3 H220100 3.978 7.453 10.905 -0.0905 -1.2915 -0.6307 21176TIP3 OH220101 4.357 10.440 9.281 0.1321 -0.2445 -0.1008 21176TIP3 H120102 4.261 10.447 9.280 -0.1251 -2.7986 0.5341 21176TIP3 H220103 4.387 10.525 9.248 -2.3484 0.2018 -1.4973 21177TIP3 OH220104 5.049 1.691 1.565 -0.1158 0.2722 -0.0525 21177TIP3 H120105 5.037 1.598 1.544 1.6273 -0.0524 0.2662 21177TIP3 H220106 5.126 1.693 1.622 -0.1794 1.9165 0.0188 21178TIP3 OH220107 11.907 1.495 3.485 0.6372 -0.1990 0.3386 21178TIP3 H120108 11.848 1.465 3.554 0.1257 -1.1400 -0.4802 21178TIP3 H220109 11.855 1.489 3.405 1.3274 0.5519 -0.1801 21179TIP3 OH220110 3.695 1.869 8.553 -0.2299 0.0516 1.1481 21179TIP3 H120111 3.650 1.948 8.523 1.6468 0.6982 -0.1346 21179TIP3 H220112 3.640 1.836 8.624 -3.4841 -0.0064 -1.1444 21180TIP3 OH220113 0.326 3.557 9.245 -0.4816 0.0572 -0.2323 21180TIP3 H120114 0.327 3.577 9.339 -1.8790 1.1204 -0.3919 21180TIP3 H220115 0.417 3.562 9.218 -0.0892 0.0107 1.0243 21181TIP3 OH220116 4.734 8.446 10.792 -0.4257 0.4888 -0.5204 21181TIP3 H120117 4.659 8.401 10.830 -0.8872 -0.0350 -1.9863 21181TIP3 H220118 4.763 8.507 10.860 -0.8042 -0.8612 0.8940 21182TIP3 OH220119 11.706 2.354 8.712 0.1744 -0.6070 -0.3313 21182TIP3 H120120 11.737 2.427 8.657 -1.0673 -0.7628 -1.2996 21182TIP3 H220121 11.733 2.276 8.665 0.8973 -0.7715 0.3501 21183TIP3 OH220122 2.274 8.270 11.646 0.5157 -0.0647 0.2197 21183TIP3 H120123 2.344 8.274 11.581 1.0143 1.8122 0.8309 21183TIP3 H220124 2.314 8.299 11.727 -0.8522 0.6134 0.6829 21184TIP3 OH220125 5.920 8.343 0.318 0.2420 -0.5011 -0.2227 21184TIP3 H120126 5.992 8.376 0.373 1.0586 1.6316 -2.3793 21184TIP3 H220127 5.956 8.345 0.229 -1.4477 -2.5795 -1.0263 21185TIP3 OH220128 8.665 10.270 10.029 0.1077 -0.1212 0.4459 21185TIP3 H120129 8.595 10.310 9.979 0.0198 -0.4033 0.3400 21185TIP3 H220130 8.642 10.287 10.121 0.7346 1.1691 0.3792 21186TIP3 OH220131 5.669 0.964 1.228 0.2983 -0.1222 -0.0433 21186TIP3 H120132 5.717 0.968 1.145 0.6885 -2.7347 -0.0272 21186TIP3 H220133 5.734 0.985 1.294 -0.0140 1.9764 -0.3530 21187TIP3 OH220134 2.690 3.219 12.452 -0.3357 0.3812 -0.1317 21187TIP3 H120135 2.614 3.184 12.498 0.7483 -2.2385 -0.1698 21187TIP3 H220136 2.657 3.244 12.366 -1.4134 0.7322 0.3633 21188TIP3 OH220137 2.820 5.773 10.467 -0.1177 -0.8063 -0.2662 21188TIP3 H120138 2.784 5.757 10.380 -1.7751 -1.6982 0.5318 21188TIP3 H220139 2.746 5.760 10.527 1.3603 -1.9626 1.4165 21189TIP3 OH220140 1.199 11.892 2.216 0.0469 -0.1434 -0.0295 21189TIP3 H120141 1.133 11.937 2.164 0.7179 -0.7016 -1.4162 21189TIP3 H220142 1.234 11.824 2.158 0.2549 -1.3492 1.4226 21190TIP3 OH220143 7.854 0.805 2.204 -0.0877 0.0074 0.0662 21190TIP3 H120144 7.838 0.865 2.277 1.0575 -0.3053 0.5944 21190TIP3 H220145 7.915 0.854 2.147 -0.2811 -0.0948 -0.2269 21191TIP3 OH220146 10.417 3.775 9.470 0.1266 0.2145 -0.3695 21191TIP3 H120147 10.359 3.844 9.437 -0.5096 1.3005 2.6741 21191TIP3 H220148 10.501 3.819 9.483 0.1333 0.0430 0.1900 21192TIP3 OH220149 1.532 7.452 4.247 0.1303 0.5180 -0.3725 21192TIP3 H120150 1.503 7.367 4.279 -0.4062 0.7832 -0.1350 21192TIP3 H220151 1.625 7.442 4.231 0.0187 -0.1898 -0.5988 21193TIP3 OH220152 1.275 11.846 8.803 0.0375 -0.0443 -0.3061 21193TIP3 H120153 1.321 11.875 8.725 -0.6967 0.2164 -0.6509 21193TIP3 H220154 1.185 11.876 8.790 0.2316 1.4730 1.3718 21194TIP3 OH220155 11.583 6.410 3.802 0.2969 0.0033 0.4302 21194TIP3 H120156 11.611 6.366 3.883 1.2498 -0.0655 0.0779 21194TIP3 H220157 11.630 6.493 3.802 -0.5403 0.4869 0.4718 21195TIP3 OH220158 6.159 3.550 10.753 0.3663 -0.0956 0.3850 21195TIP3 H120159 6.205 3.542 10.670 0.5973 -0.5751 0.5538 21195TIP3 H220160 6.142 3.460 10.780 0.5966 0.0459 1.0212 21196TIP3 OH220161 11.777 3.295 2.211 -0.1246 0.2848 0.6408 21196TIP3 H120162 11.864 3.329 2.190 -0.6552 1.1379 -0.3052 21196TIP3 H220163 11.774 3.209 2.168 0.3530 0.1309 0.9190 21197TIP3 OH220164 9.712 5.945 3.575 -0.1570 -0.0490 -0.3261 21197TIP3 H120165 9.731 6.007 3.505 0.0779 -0.1845 -0.3835 21197TIP3 H220166 9.628 5.974 3.611 -0.6327 -0.3995 -1.1266 21198TIP3 OH220167 2.222 1.474 12.210 0.3195 -0.1484 -0.3072 21198TIP3 H120168 2.241 1.561 12.244 0.0281 -0.5493 0.9593 21198TIP3 H220169 2.134 1.454 12.242 0.8128 -1.3387 0.3834 21199TIP3 OH220170 7.831 3.298 3.524 -0.3107 -0.3642 -0.1794 21199TIP3 H120171 7.916 3.344 3.530 -0.6374 0.0911 2.0706 21199TIP3 H220172 7.842 3.222 3.581 -1.5152 -0.0613 0.4911 21200TIP3 OH220173 11.660 10.463 0.845 0.2484 -0.3563 -0.1256 21200TIP3 H120174 11.570 10.464 0.812 0.2677 -1.3244 -0.2141 21200TIP3 H220175 11.650 10.467 0.940 0.2045 3.1127 -0.1512 21201TIP3 OH220176 7.659 8.960 3.820 -0.0309 0.1420 -0.1777 21201TIP3 H120177 7.746 8.984 3.852 -0.0500 2.4598 -1.5816 21201TIP3 H220178 7.651 8.867 3.839 2.2313 0.1476 1.1553 21202TIP3 OH220179 -0.012 4.024 12.091 -0.1547 -0.5177 -0.3705 21202TIP3 H120180 0.007 4.057 12.003 -2.6107 -0.6039 -0.9818 21202TIP3 H220181 0.050 4.072 12.147 -0.2394 1.4356 -1.8317 21203TIP3 OH220182 0.654 8.487 3.958 0.1663 -0.1653 0.1165 21203TIP3 H120183 0.732 8.432 3.968 0.2740 0.0897 0.7690 21203TIP3 H220184 0.588 8.443 4.012 0.1997 0.2388 0.4922 21204TIP3 OH220185 8.573 6.865 4.024 -0.0649 -0.4566 0.1055 21204TIP3 H120186 8.576 6.857 4.119 -0.7310 -0.0458 0.1677 21204TIP3 H220187 8.480 6.877 4.003 -0.0965 -1.9117 -0.7299 21205TIP3 OH220188 7.193 6.858 2.188 0.3131 -0.1072 -0.5821 21205TIP3 H120189 7.146 6.906 2.120 -1.6305 -1.5301 -0.3351 21205TIP3 H220190 7.277 6.836 2.148 -0.4506 -0.1847 -2.2307 21206TIP3 OH220191 3.848 6.731 1.411 -0.4741 0.2414 0.0846 21206TIP3 H120192 3.810 6.724 1.499 -0.8682 -1.8919 -0.1941 21206TIP3 H220193 3.941 6.712 1.423 -0.8324 -1.9583 -0.1227 21207TIP3 OH220194 0.608 4.268 9.182 -0.4317 -0.0502 -0.0112 21207TIP3 H120195 0.567 4.317 9.253 -1.5355 -0.6849 -0.1856 21207TIP3 H220196 0.659 4.333 9.134 -1.1741 0.7519 0.2677 21208TIP3 OH220197 10.803 2.830 10.447 0.5709 -0.1600 -0.4970 21208TIP3 H120198 10.792 2.767 10.375 0.4184 -1.0983 0.3261 21208TIP3 H220199 10.798 2.915 10.405 0.7879 -0.6938 -1.6491 21209TIP3 OH220200 3.547 1.480 2.881 -0.2292 0.1199 -0.6224 21209TIP3 H120201 3.555 1.408 2.819 1.0745 -0.6875 0.4458 21209TIP3 H220202 3.630 1.527 2.874 0.0136 -0.1002 0.6554 21210TIP3 OH220203 6.074 4.119 4.096 -0.2338 -0.3995 -0.2582 21210TIP3 H120204 6.062 4.027 4.122 1.7191 -1.3007 -2.2471 21210TIP3 H220205 6.155 4.145 4.139 -1.4998 0.9598 1.4832 21211TIP3 OH220206 6.621 2.257 8.934 0.0725 0.5874 0.5020 21211TIP3 H120207 6.598 2.301 9.016 -0.1044 0.2131 0.6521 21211TIP3 H220208 6.537 2.232 8.896 0.2005 -1.8762 1.6378 21212TIP3 OH220209 1.035 10.886 2.209 -0.3808 -0.1100 0.0140 21212TIP3 H120210 1.078 10.928 2.134 -0.1110 -0.3773 0.0137 21212TIP3 H220211 0.947 10.923 2.210 -0.5277 -0.4071 -0.6928 21213TIP3 OH220212 5.804 8.736 11.367 -0.1188 -0.1527 -0.1965 21213TIP3 H120213 5.720 8.752 11.323 0.3492 0.2883 -0.9430 21213TIP3 H220214 5.869 8.741 11.297 0.5913 0.1176 0.4721 21214TIP3 OH220215 7.945 4.183 8.983 -0.4031 -0.4284 -0.3624 21214TIP3 H120216 7.963 4.202 8.891 -0.8833 1.0751 -0.1741 21214TIP3 H220217 7.989 4.252 9.031 -0.4015 -1.0341 0.5297 21215TIP3 OH220218 0.519 5.865 10.717 0.4489 -0.5430 1.1309 21215TIP3 H120219 0.605 5.845 10.679 0.5532 -2.1899 2.1067 21215TIP3 H220220 0.458 5.807 10.671 -0.9397 3.1296 -2.1952 21216TIP3 OH220221 3.686 3.211 3.426 -0.2219 -0.4503 -0.3120 21216TIP3 H120222 3.616 3.163 3.382 1.5560 -2.5537 -1.0300 21216TIP3 H220223 3.730 3.259 3.356 1.5142 -2.4043 -0.6658 21217TIP3 OH220224 10.722 3.088 2.216 0.2555 0.4352 0.1091 21217TIP3 H120225 10.682 3.174 2.220 -0.3503 0.1097 1.8770 21217TIP3 H220226 10.774 3.089 2.136 -3.3678 0.8420 -2.4814 21218TIP3 OH220227 8.502 10.888 8.046 0.1557 0.0207 -0.0988 21218TIP3 H120228 8.483 10.890 7.952 1.1543 -1.0261 -0.3534 21218TIP3 H220229 8.595 10.910 8.052 -0.1173 1.0411 0.7439 21219TIP3 OH220230 10.740 6.378 9.073 0.3735 0.1530 0.0115 21219TIP3 H120231 10.708 6.435 9.143 0.4589 1.7201 -1.1996 21219TIP3 H220232 10.834 6.369 9.090 0.6025 1.4297 -0.5005 21220TIP3 OH220233 6.779 11.364 1.077 0.3593 0.8500 0.0309 21220TIP3 H120234 6.770 11.405 1.163 -0.9784 -0.9858 0.8395 21220TIP3 H220235 6.693 11.376 1.035 -0.0147 -0.8240 0.2156 21221TIP3 OH220236 2.230 9.304 12.545 -0.1928 -0.2019 0.0639 21221TIP3 H120237 2.251 9.330 12.456 2.2891 2.0199 1.1410 21221TIP3 H220238 2.224 9.387 12.594 -0.1349 -1.3656 2.1815 21222TIP3 OH220239 4.961 1.143 12.759 -0.0737 0.4364 -0.3512 21222TIP3 H120240 5.028 1.176 12.699 0.3189 2.0626 0.8933 21222TIP3 H220241 5.011 1.096 12.826 -0.2523 0.8364 0.0672 21223TIP3 OH220242 4.420 8.231 0.040 0.2140 0.4345 -0.3196 21223TIP3 H120243 4.491 8.284 0.078 -0.2227 0.6620 0.1859 21223TIP3 H220244 4.345 8.291 0.038 -0.5066 -0.3828 0.9841 21224TIP3 OH220245 4.203 8.979 9.865 0.1948 -0.4739 -0.2669 21224TIP3 H120246 4.224 8.912 9.929 0.1569 -0.8975 -0.6926 21224TIP3 H220247 4.140 8.938 9.805 0.2117 -0.0828 -0.5660 21225TIP3 OH220248 5.276 11.575 4.605 0.4189 -0.1262 0.3130 21225TIP3 H120249 5.185 11.603 4.619 0.3361 -0.0726 -0.2948 21225TIP3 H220250 5.299 11.528 4.685 -0.2376 -0.3815 0.3583 21226TIP3 OH220251 0.653 6.788 10.342 0.9544 -0.1527 -0.1011 21226TIP3 H120252 0.720 6.729 10.308 0.5916 -0.6150 -0.0224 21226TIP3 H220253 0.578 6.732 10.361 0.5728 0.3455 -0.1004 21227TIP3 OH220254 10.554 0.365 1.478 -0.2261 -0.1779 0.0595 21227TIP3 H120255 10.545 0.284 1.527 -0.7117 -0.4946 -0.5472 21227TIP3 H220256 10.579 0.338 1.390 -2.2007 0.2025 -0.6669 21228TIP3 OH220257 7.934 2.243 0.843 -0.0453 0.0221 0.4720 21228TIP3 H120258 8.026 2.238 0.870 0.1822 -1.8979 -0.5008 21228TIP3 H220259 7.886 2.210 0.919 0.1146 0.2944 0.6957 21229TIP3 OH220260 5.411 4.987 8.063 -0.9985 0.1549 0.5606 21229TIP3 H120261 5.470 4.925 8.019 -1.9929 0.6080 -1.5437 21229TIP3 H220262 5.351 4.931 8.114 -0.9452 -0.5325 -0.1106 21230TIP3 OH220263 4.516 10.703 1.302 0.6574 0.0011 -0.3483 21230TIP3 H120264 4.549 10.633 1.359 -0.0078 -1.5622 -1.7817 21230TIP3 H220265 4.519 10.781 1.356 1.2651 -1.1648 1.4027 21231TIP3 OH220266 10.285 10.808 10.549 -0.1734 -0.1909 -0.1315 21231TIP3 H120267 10.380 10.804 10.541 -0.1352 2.2072 -2.3372 21231TIP3 H220268 10.253 10.729 10.505 0.7947 0.3307 -1.8504 21232TIP3 OH220269 5.481 9.845 1.890 0.0013 0.0426 0.0342 21232TIP3 H120270 5.413 9.780 1.875 -1.0494 1.1971 -0.3032 21232TIP3 H220271 5.462 9.915 1.829 0.1718 1.3808 1.4431 21233TIP3 OH220272 5.517 6.552 12.219 0.0486 -0.4371 -0.7737 21233TIP3 H120273 5.451 6.490 12.248 -0.1717 0.3532 0.5239 21233TIP3 H220274 5.523 6.539 12.125 -1.5304 -0.9441 -0.8340 21234TIP3 OH220275 6.834 10.412 3.046 -0.1010 0.0404 0.9599 21234TIP3 H120276 6.919 10.451 3.068 -0.8305 0.5412 3.0289 21234TIP3 H220277 6.801 10.376 3.128 -1.8059 -0.3584 0.1494 21235TIP3 OH220278 10.157 4.776 10.703 -0.2415 -0.0755 0.2402 21235TIP3 H120279 10.126 4.790 10.792 -0.4047 0.2622 0.1325 21235TIP3 H220280 10.102 4.832 10.649 0.8104 0.8512 0.0864 21236TIP3 OH220281 11.733 8.538 0.704 0.1076 -0.6255 0.6820 21236TIP3 H120282 11.681 8.594 0.762 1.3759 2.5861 -1.0113 21236TIP3 H220283 11.804 8.506 0.760 -0.2086 0.1192 1.5408 21237TIP3 OH220284 8.462 10.509 11.462 0.5983 0.1878 0.2777 21237TIP3 H120285 8.406 10.544 11.531 0.9585 -1.3825 1.4130 21237TIP3 H220286 8.529 10.576 11.448 0.6665 0.4210 1.6363 21238TIP3 OH220287 0.962 0.761 2.641 0.2360 -0.2610 -0.1219 21238TIP3 H120288 1.026 0.742 2.710 0.0519 -0.3174 0.0316 21238TIP3 H220289 0.903 0.686 2.642 1.7236 -1.5981 -2.0708 21239TIP3 OH220290 7.075 1.283 10.857 0.0356 0.4422 0.1452 21239TIP3 H120291 7.070 1.243 10.770 0.6194 2.1605 -0.7248 21239TIP3 H220292 6.998 1.250 10.903 -0.4907 -0.2196 -1.1508 21240TIP3 OH220293 2.331 7.014 8.728 -0.0910 0.1544 -0.0020 21240TIP3 H120294 2.244 6.975 8.716 -0.6395 0.7593 1.7165 21240TIP3 H220295 2.348 7.061 8.646 -1.1511 -0.4203 -0.5632 21241TIP3 OH220296 11.024 6.053 0.716 0.2201 0.0747 -0.0777 21241TIP3 H120297 10.944 6.083 0.759 0.7722 -0.3875 1.3316 21241TIP3 H220298 11.077 6.132 0.707 -1.9818 1.3772 -5.0364 21242TIP3 OH220299 4.842 11.283 0.430 0.6682 0.1355 0.2351 21242TIP3 H120300 4.905 11.211 0.428 0.7148 0.1753 0.2696 21242TIP3 H220301 4.837 11.308 0.522 0.9152 0.4077 0.1762 21243TIP3 OH220302 2.615 9.319 10.469 0.1521 -0.3949 0.1855 21243TIP3 H120303 2.559 9.320 10.548 -0.8203 -0.3717 -0.4831 21243TIP3 H220304 2.704 9.326 10.503 -0.1176 -2.0560 1.3918 21244TIP3 OH220305 2.629 9.665 11.750 0.2207 0.3835 0.0370 21244TIP3 H120306 2.712 9.617 11.749 1.0561 1.7697 1.1623 21244TIP3 H220307 2.570 9.610 11.697 2.4101 0.4256 -2.6503 21245TIP3 OH220308 5.058 8.888 8.949 0.5047 0.1085 -0.4709 21245TIP3 H120309 5.091 8.833 8.878 0.1858 -1.8645 0.8156 21245TIP3 H220310 4.977 8.926 8.914 -0.0649 -1.4432 -0.9441 21246TIP3 OH220311 4.820 9.833 4.888 0.1871 -0.5162 -0.2555 21246TIP3 H120312 4.884 9.813 4.820 0.3618 0.7258 -0.4954 21246TIP3 H220313 4.798 9.925 4.873 0.6018 -0.0654 1.6660 21247TIP3 OH220314 0.859 5.740 2.443 0.8585 0.8189 -0.0939 21247TIP3 H120315 0.890 5.659 2.483 -0.7131 0.9026 1.4047 21247TIP3 H220316 0.894 5.809 2.500 -0.2699 1.0163 0.3805 21248TIP3 OH220317 3.105 3.241 4.277 -0.0922 0.3762 -0.3395 21248TIP3 H120318 3.093 3.321 4.226 2.0581 0.6914 -0.4245 21248TIP3 H220319 3.199 3.224 4.275 -0.3895 -1.7135 0.3743 21249TIP3 OH220320 0.723 4.665 12.233 -0.2536 -0.2627 0.2782 21249TIP3 H120321 0.631 4.650 12.213 -0.6169 -0.5921 2.0294 21249TIP3 H220322 0.749 4.588 12.284 -0.1874 1.6159 3.3285 21250TIP3 OH220323 11.063 0.604 10.312 -0.1637 0.7710 -0.0794 21250TIP3 H120324 11.041 0.670 10.246 0.3459 0.5399 -0.4921 21250TIP3 H220325 11.011 0.528 10.287 2.5686 -0.5337 -2.3806 21251TIP3 OH220326 5.466 10.101 2.596 0.5694 -0.6009 0.6890 21251TIP3 H120327 5.483 10.183 2.642 -0.5432 -0.1021 0.2569 21251TIP3 H220328 5.391 10.063 2.640 0.3324 -0.7876 0.1397 21252TIP3 OH220329 8.005 6.524 12.433 0.1774 -0.1321 0.5430 21252TIP3 H120330 8.003 6.569 12.518 -0.2884 -1.3455 1.1967 21252TIP3 H220331 7.940 6.454 12.442 1.2102 -1.2175 -0.2749 21253TIP3 OH220332 0.915 4.587 4.200 -0.1107 -0.2337 0.9322 21253TIP3 H120333 0.907 4.539 4.283 -0.3872 -0.2566 0.8903 21253TIP3 H220334 0.828 4.585 4.162 0.0576 -0.3811 0.5491 21254TIP3 OH220335 2.227 0.050 9.343 -0.0818 0.5375 0.1385 21254TIP3 H120336 2.211 -0.033 9.388 1.0704 1.3878 2.2609 21254TIP3 H220337 2.144 0.097 9.350 -0.3785 0.0374 0.0137 21255TIP3 OH220338 8.041 10.659 9.043 0.4004 -0.7015 -0.7034 21255TIP3 H120339 7.961 10.667 9.094 0.6864 1.2212 -0.5038 21255TIP3 H220340 8.096 10.598 9.094 0.4945 0.8076 1.0860 21256TIP3 OH220341 4.608 8.080 10.056 -0.3324 -0.1530 -0.0033 21256TIP3 H120342 4.524 8.091 10.102 -1.6194 1.8023 -2.5611 21256TIP3 H220343 4.632 7.989 10.071 -1.9935 -0.3069 2.2485 21257TIP3 OH220344 5.294 5.274 9.420 -0.6679 -0.5237 0.0974 21257TIP3 H120345 5.258 5.186 9.405 0.3847 -0.7676 -1.1699 21257TIP3 H220346 5.387 5.266 9.399 -0.5441 0.8725 0.0182 21258TIP3 OH220347 5.505 4.753 11.026 0.9156 0.7776 0.0663 21258TIP3 H120348 5.538 4.772 11.114 -1.0971 -0.0802 1.0752 21258TIP3 H220349 5.545 4.669 11.003 -1.0750 -0.7252 1.6669 21259TIP3 OH220350 6.612 5.092 1.959 -0.2109 -0.8063 -0.1232 21259TIP3 H120351 6.641 5.028 1.895 0.5632 0.3358 -0.9502 21259TIP3 H220352 6.531 5.127 1.923 -0.4605 -1.0711 0.1691 21260TIP3 OH220353 11.478 1.156 9.426 -0.2752 -0.2596 -0.2383 21260TIP3 H120354 11.401 1.208 9.447 -1.6471 -2.7677 1.3817 21260TIP3 H220355 11.447 1.092 9.362 0.9613 -0.1404 -0.9907 21261TIP3 OH220356 9.502 1.190 0.274 -0.2465 -0.0457 -0.1729 21261TIP3 H120357 9.490 1.166 0.366 -0.9316 1.3652 0.1387 21261TIP3 H220358 9.560 1.122 0.238 1.6504 0.4114 1.7876 21262TIP3 OH220359 8.498 6.777 0.509 -0.2543 0.0106 -0.1065 21262TIP3 H120360 8.507 6.685 0.488 1.9255 0.3405 -0.8374 21262TIP3 H220361 8.588 6.811 0.512 -0.9762 2.0730 0.3011 21263TIP3 OH220362 0.705 1.986 4.155 0.0028 0.3064 0.4227 21263TIP3 H120363 0.636 1.919 4.150 0.6761 -0.4095 0.5444 21263TIP3 H220364 0.658 2.069 4.159 -0.8484 -0.1064 -0.5605 21264TIP3 OH220365 9.546 9.692 4.159 0.5617 0.2710 0.0601 21264TIP3 H120366 9.506 9.747 4.226 -0.9896 0.1796 -0.7431 21264TIP3 H220367 9.551 9.748 4.081 -1.3334 -0.7677 -0.8619 21265TIP3 OH220368 0.535 2.838 10.633 0.1946 -0.1333 0.1821 21265TIP3 H120369 0.459 2.895 10.626 -0.0054 -0.1460 1.8037 21265TIP3 H220370 0.501 2.749 10.624 -0.1571 -0.1900 1.7889 21266TIP3 OH220371 2.960 9.056 10.140 -0.1194 -0.0904 -0.1115 21266TIP3 H120372 2.950 9.027 10.230 1.2371 -0.8222 -0.1780 21266TIP3 H220373 2.877 9.034 10.098 -0.9795 0.7554 1.0611 21267TIP3 OH220374 1.033 3.391 2.325 0.7690 0.5878 0.0569 21267TIP3 H120375 1.072 3.471 2.360 0.7747 0.5718 0.0865 21267TIP3 H220376 1.066 3.321 2.381 0.4745 0.6079 0.2536 21268TIP3 OH220377 7.419 1.477 3.920 -0.2014 -0.3377 0.1068 21268TIP3 H120378 7.379 1.543 3.976 -0.6304 -0.5798 0.0903 21268TIP3 H220379 7.498 1.450 3.967 -0.7628 -0.8228 0.7926 21269TIP3 OH220380 9.606 2.312 2.239 0.5268 0.2076 0.7123 21269TIP3 H120381 9.639 2.339 2.324 -0.5704 -0.8113 1.4865 21269TIP3 H220382 9.685 2.299 2.186 1.2660 0.0767 1.8107 21270TIP3 OH220383 5.710 0.080 11.651 0.1140 0.2824 0.0557 21270TIP3 H120384 5.631 0.129 11.630 0.8265 0.5808 -2.2320 21270TIP3 H220385 5.680 -0.011 11.658 -0.4784 0.4282 -0.4905 21271TIP3 OH220386 4.437 6.489 12.223 0.3501 0.1299 -0.3821 21271TIP3 H120387 4.489 6.551 12.171 0.9506 -1.1679 -1.3980 21271TIP3 H220388 4.393 6.435 12.157 -0.7580 -0.0547 0.4848 21272TIP3 OH220389 3.678 0.654 3.996 -0.0724 0.3400 0.3956 21272TIP3 H120390 3.592 0.676 3.961 0.0355 -2.1519 -1.6838 21272TIP3 H220391 3.672 0.561 4.020 1.1228 0.8983 3.3226 21273TIP3 OH220392 11.352 6.780 0.259 0.2066 0.9459 0.1827 21273TIP3 H120393 11.380 6.723 0.187 0.5409 1.2052 0.1034 21273TIP3 H220394 11.316 6.857 0.215 -1.0007 0.4570 0.2761 21274TIP3 OH220395 7.299 6.973 12.446 -0.7047 -0.0510 -0.5457 21274TIP3 H120396 7.315 6.925 12.527 -1.0173 0.8834 0.0987 21274TIP3 H220397 7.367 7.040 12.444 0.0883 -0.8670 -1.7321 21275TIP3 OH220398 11.201 10.930 2.434 0.0185 -0.0014 -0.3191 21275TIP3 H120399 11.179 10.992 2.365 0.1857 -0.6001 -0.9293 21275TIP3 H220400 11.143 10.952 2.506 1.7402 2.4848 0.4635 21276TIP3 OH220401 9.721 9.141 12.256 -0.3987 0.5547 -0.0150 21276TIP3 H120402 9.776 9.161 12.180 -1.0464 1.6829 -0.2112 21276TIP3 H220403 9.632 9.162 12.227 -1.1859 -2.4601 -0.1578 21277TIP3 OH220404 4.322 11.377 3.084 -0.1823 0.9535 0.1876 21277TIP3 H120405 4.230 11.380 3.059 -0.0264 0.7290 -0.4280 21277TIP3 H220406 4.322 11.340 3.173 -0.7254 1.5393 0.4360 21278TIP3 OH220407 4.406 5.901 0.624 0.0523 0.4631 0.6126 21278TIP3 H120408 4.335 5.844 0.593 1.1283 -1.5179 1.6154 21278TIP3 H220409 4.372 5.942 0.703 0.4807 -1.6702 1.9700 21279TIP3 OH220410 7.526 11.280 1.934 0.1838 0.1596 0.1786 21279TIP3 H120411 7.483 11.360 1.904 -0.5225 -1.0013 -2.1378 21279TIP3 H220412 7.620 11.297 1.924 0.2478 1.6000 2.3486 21280TIP3 OH220413 0.069 8.305 9.455 -0.0590 -0.3849 0.0910 21280TIP3 H120414 0.015 8.368 9.409 0.0316 -0.9271 -0.7808 21280TIP3 H220415 0.123 8.357 9.515 -0.1303 0.3356 -0.4654 21281TIP3 OH220416 11.148 5.840 8.612 -0.8602 -0.2901 0.2669 21281TIP3 H120417 11.134 5.760 8.562 -0.8250 -0.0831 -0.0736 21281TIP3 H220418 11.133 5.910 8.550 1.1920 -0.0424 -0.0110 21282TIP3 OH220419 3.970 1.338 3.553 0.1089 0.6006 0.3367 21282TIP3 H120420 3.879 1.322 3.578 0.7532 -0.5763 2.0808 21282TIP3 H220421 4.010 1.377 3.630 1.9951 -2.5374 1.1176 21283TIP3 OH220422 11.467 6.757 2.828 0.2302 -0.1500 -0.1073 21283TIP3 H120423 11.528 6.683 2.819 1.0350 0.2893 1.5149 21283TIP3 H220424 11.453 6.787 2.738 1.9255 -0.6544 -0.5715 21284TIP3 OH220425 3.089 7.678 9.036 -0.4797 -0.2605 -0.0643 21284TIP3 H120426 3.090 7.649 8.945 0.3053 -0.6251 0.0499 21284TIP3 H220427 3.167 7.732 9.045 -1.1319 0.6646 0.1181 21285TIP3 OH220428 1.658 1.458 1.584 0.2633 0.2612 0.1306 21285TIP3 H120429 1.655 1.536 1.529 -1.9537 -1.1426 -1.9203 21285TIP3 H220430 1.732 1.407 1.550 0.2305 0.3790 -0.1180 21286TIP3 OH220431 8.258 7.630 2.747 0.2573 -0.4255 0.7701 21286TIP3 H120432 8.224 7.556 2.697 0.8856 0.1442 -0.5573 21286TIP3 H220433 8.299 7.590 2.824 -0.3432 -1.3675 0.6145 21287TIP3 OH220434 6.351 3.834 4.228 -0.1547 -0.3838 0.7329 21287TIP3 H120435 6.271 3.810 4.275 0.4543 -0.0699 1.9619 21287TIP3 H220436 6.413 3.860 4.296 0.6078 0.5567 -0.2659 21288TIP3 OH220437 9.684 0.289 0.767 1.2341 0.0255 0.0035 21288TIP3 H120438 9.656 0.300 0.676 -2.1932 0.1081 0.9397 21288TIP3 H220439 9.697 0.195 0.777 2.3558 0.0877 -0.7184 21289TIP3 OH220440 1.325 7.873 10.109 0.3740 -0.7944 -0.4195 21289TIP3 H120441 1.255 7.814 10.081 0.8062 -2.5227 1.9080 21289TIP3 H220442 1.298 7.904 10.195 1.7403 -0.2196 -0.1697 21290TIP3 OH220443 2.482 0.033 9.538 -0.0900 -0.2804 -0.1808 21290TIP3 H120444 2.453 0.110 9.490 0.8570 0.0854 -0.1848 21290TIP3 H220445 2.505 -0.031 9.470 0.2896 -0.1244 -0.2004 21291TIP3 OH220446 5.777 6.083 1.435 -0.3414 0.2875 -0.0409 21291TIP3 H120447 5.872 6.093 1.426 -0.4964 1.5049 -0.4114 21291TIP3 H220448 5.750 6.038 1.354 -0.0697 -0.1936 0.1320 21292TIP3 OH220449 9.312 10.411 9.960 0.1999 -0.9055 0.0217 21292TIP3 H120450 9.301 10.318 9.978 -1.3902 -0.5962 0.8397 21292TIP3 H220451 9.288 10.421 9.868 0.6363 -1.3337 -0.1409 21293TIP3 OH220452 10.910 10.180 3.609 -0.6771 -0.1143 -0.1764 21293TIP3 H120453 10.986 10.199 3.663 -1.3330 -0.4748 0.9239 21293TIP3 H220454 10.919 10.087 3.586 -0.3214 0.0767 -0.8326 21294TIP3 OH220455 0.251 8.766 12.146 0.0673 0.3005 0.1040 21294TIP3 H120456 0.341 8.747 12.119 -0.3557 1.3551 -2.2820 21294TIP3 H220457 0.209 8.680 12.151 0.3031 -0.0372 -2.4367 21295TIP3 OH220458 11.572 5.209 3.720 -0.2001 -0.3764 0.4820 21295TIP3 H120459 11.668 5.216 3.716 -0.2223 0.3215 1.0331 21295TIP3 H220460 11.542 5.300 3.728 -0.9000 -0.6078 0.5266 21296TIP3 OH220461 5.313 5.872 11.698 -0.6493 0.4367 0.5078 21296TIP3 H120462 5.319 5.777 11.701 -1.9046 0.2362 -1.5894 21296TIP3 H220463 5.285 5.892 11.609 -0.4064 2.7830 0.8896 21297TIP3 OH220464 7.404 10.084 9.536 -0.4232 0.3066 0.4150 21297TIP3 H120465 7.376 9.994 9.554 -1.7931 0.3858 -1.0449 21297TIP3 H220466 7.322 10.130 9.517 0.3555 1.6241 0.1730 21298TIP3 OH220467 10.564 2.769 0.082 -0.3798 0.1840 0.3270 21298TIP3 H120468 10.495 2.735 0.024 0.8512 -1.5851 -0.2039 21298TIP3 H220469 10.547 2.725 0.165 -0.3924 0.3995 0.4360 21299TIP3 OH220470 0.677 9.661 12.425 -0.2257 0.0259 0.4278 21299TIP3 H120471 0.629 9.617 12.354 -1.6151 1.8545 0.1592 21299TIP3 H220472 0.636 9.628 12.505 -0.8558 0.3668 0.2525 21300TIP3 OH220473 3.461 6.823 11.862 0.0421 -0.1274 -0.3496 21300TIP3 H120474 3.467 6.896 11.800 0.6828 0.6741 0.6029 21300TIP3 H220475 3.433 6.748 11.810 -1.1041 0.9058 -1.2829 21301TIP3 OH220476 8.301 4.183 8.386 -0.3659 0.0469 0.1931 21301TIP3 H120477 8.359 4.147 8.319 0.6604 0.8120 0.6414 21301TIP3 H220478 8.357 4.192 8.464 -1.0710 0.8293 0.6269 21302TIP3 OH220479 8.089 1.541 1.970 0.6618 -0.4245 -0.5585 21302TIP3 H120480 8.068 1.625 1.930 -1.8062 1.4013 3.8738 21302TIP3 H220481 8.181 1.548 1.996 0.9743 0.1261 -1.7780 21303TIP3 OH220482 0.734 7.203 0.454 0.2714 0.3745 0.2268 21303TIP3 H120483 0.735 7.284 0.504 -1.6383 -0.5758 1.9404 21303TIP3 H220484 0.642 7.181 0.445 0.5875 -0.2156 -2.6534 21304TIP3 OH220485 2.677 9.348 3.945 -0.2422 -0.8896 0.2934 21304TIP3 H120486 2.651 9.307 4.028 -0.3124 -0.0064 0.7243 21304TIP3 H220487 2.607 9.325 3.884 -0.0108 -1.8514 0.3684 21305TIP3 OH220488 11.848 0.033 11.450 -0.3201 -0.0782 0.0347 21305TIP3 H120489 11.832 -0.043 11.507 1.3425 -0.9937 -0.6331 21305TIP3 H220490 11.936 0.062 11.474 -0.2853 0.6009 -0.8620 21306TIP3 OH220491 10.680 10.181 9.431 -0.5725 -0.7371 -0.1099 21306TIP3 H120492 10.706 10.100 9.475 -0.4096 -1.1979 -1.0116 21306TIP3 H220493 10.614 10.220 9.488 -1.1827 -1.8833 -0.0010 21307TIP3 OH220494 9.838 7.899 0.059 -0.4599 0.2840 -0.5022 21307TIP3 H120495 9.870 7.818 0.097 0.9662 0.2305 -1.7295 21307TIP3 H220496 9.809 7.875 -0.029 -1.5883 0.8137 -0.2964 21308TIP3 OH220497 10.305 0.903 0.656 0.0192 0.7420 0.0485 21308TIP3 H120498 10.223 0.890 0.608 -0.1390 -1.0486 0.7578 21308TIP3 H220499 10.279 0.906 0.748 0.7798 -0.1279 0.3010 21309TIP3 OH220500 1.333 5.008 10.786 -0.7759 -0.4593 -0.3065 21309TIP3 H120501 1.374 4.954 10.718 1.5138 0.7065 0.0636 21309TIP3 H220502 1.406 5.040 10.839 -2.4376 -2.0470 3.3738 21310TIP3 OH220503 10.018 8.154 2.160 -0.2360 -0.1776 -0.5654 21310TIP3 H120504 10.099 8.129 2.203 -0.8757 0.3008 0.9897 21310TIP3 H220505 9.979 8.071 2.132 -0.6568 -0.7309 1.4416 21311TIP3 OH220506 7.097 3.253 11.406 -0.0564 -0.2747 -0.4867 21311TIP3 H120507 7.066 3.253 11.316 -1.0959 -1.5105 -0.1514 21311TIP3 H220508 7.180 3.205 11.403 -0.2270 -0.5547 -0.7383 21312TIP3 OH220509 1.214 0.942 11.141 0.0985 0.2723 0.2752 21312TIP3 H120510 1.256 0.948 11.227 -0.0237 1.1896 0.2781 21312TIP3 H220511 1.128 0.982 11.155 -0.6144 -1.1478 0.1552 21313TIP3 OH220512 0.250 3.998 9.422 -0.3988 0.5744 0.2033 21313TIP3 H120513 0.336 3.972 9.455 0.0122 -0.0821 -1.2754 21313TIP3 H220514 0.270 4.048 9.343 -1.3747 -1.3692 -1.3507 21314TIP3 OH220515 1.198 9.585 2.923 0.1807 -0.0247 -0.0061 21314TIP3 H120516 1.194 9.661 2.980 -0.1891 1.2546 -1.6470 21314TIP3 H220517 1.290 9.560 2.922 0.5304 1.2293 -0.4496 21315TIP3 OH220518 7.882 0.873 8.902 -0.0911 0.6844 0.6403 21315TIP3 H120519 7.810 0.883 8.840 -1.3530 -1.2288 1.6941 21315TIP3 H220520 7.864 0.790 8.946 2.4285 0.4806 1.4085 21316TIP3 OH220521 9.710 5.608 12.350 -0.4672 0.1495 0.6086 21316TIP3 H120522 9.634 5.662 12.369 -1.1954 -1.5131 2.8770 21316TIP3 H220523 9.677 5.518 12.352 1.0510 -0.5213 -1.1547 21317TIP3 OH220524 7.943 5.297 2.652 0.6373 -0.2968 -0.2849 21317TIP3 H120525 8.007 5.226 2.648 1.9028 0.7959 0.0555 21317TIP3 H220526 7.927 5.309 2.745 0.5543 -0.0124 -0.3365 21318TIP3 OH220527 7.582 5.700 1.072 -0.4777 -0.6410 -0.3373 21318TIP3 H120528 7.630 5.764 1.125 0.5845 -1.1872 -0.6040 21318TIP3 H220529 7.568 5.745 0.988 0.3614 -0.7722 -0.5629 21319TIP3 OH220530 6.859 5.923 2.505 -0.1265 0.1665 0.0181 21319TIP3 H120531 6.815 5.922 2.589 -0.3674 -0.1953 -0.1094 21319TIP3 H220532 6.843 5.836 2.468 -0.6690 0.5653 -0.7288 21320TIP3 OH220533 0.741 6.917 8.658 -0.0447 0.3435 -0.0271 21320TIP3 H120534 0.688 6.898 8.581 -1.0459 0.5638 0.5759 21320TIP3 H220535 0.829 6.934 8.625 -0.7144 1.5965 -1.2277 21321TIP3 OH220536 6.060 9.236 11.226 -0.2344 0.6216 -0.9218 21321TIP3 H120537 6.080 9.147 11.253 -0.6571 0.3102 -1.6141 21321TIP3 H220538 6.065 9.234 11.130 -0.9073 1.1779 -0.9793 21322TIP3 OH220539 0.287 10.146 7.998 0.3023 -0.5390 -0.4203 21322TIP3 H120540 0.325 10.083 7.936 -0.0548 0.5633 -1.8216 21322TIP3 H220541 0.300 10.231 7.956 0.3310 0.2874 1.1978 21323TIP3 OH220542 3.637 3.847 12.113 0.0811 -0.9641 -0.1102 21323TIP3 H120543 3.544 3.865 12.129 -0.0625 -0.4092 -1.3792 21323TIP3 H220544 3.683 3.889 12.185 -0.5220 1.1990 -0.9043 21324TIP3 OH220545 6.514 8.428 10.760 -0.9304 0.2750 0.0069 21324TIP3 H120546 6.541 8.337 10.763 0.4624 0.6255 -0.8346 21324TIP3 H220547 6.484 8.441 10.670 -1.5782 0.5419 0.2518 21325TIP3 OH220548 9.127 10.622 10.029 0.5890 0.0281 -0.0355 21325TIP3 H120549 9.200 10.667 9.987 0.4702 -0.0011 -0.2774 21325TIP3 H220550 9.142 10.529 10.008 -0.0450 0.1142 -0.9131 21326TIP3 OH220551 10.997 7.537 4.365 -0.4359 0.0728 -0.0499 21326TIP3 H120552 11.019 7.615 4.415 0.7363 0.0706 -0.5127 21326TIP3 H220553 11.046 7.467 4.408 0.6250 0.0814 -1.1800 21327TIP3 OH220554 7.526 0.643 1.917 -0.0282 -0.4313 -0.0650 21327TIP3 H120555 7.555 0.613 2.003 -0.3347 -0.4160 0.0439 21327TIP3 H220556 7.441 0.684 1.933 0.0024 -0.2549 -0.3446 21328TIP3 OH220557 7.599 6.171 11.307 0.8509 -0.4419 0.3104 21328TIP3 H120558 7.523 6.162 11.250 -0.9047 -1.3779 2.6246 21328TIP3 H220559 7.646 6.248 11.273 -0.8997 -0.0698 -1.4289 21329TIP3 OH220560 8.024 3.505 9.265 0.1979 0.0852 -0.1786 21329TIP3 H120561 7.958 3.573 9.277 0.2669 -0.0784 1.2294 21329TIP3 H220562 7.984 3.425 9.299 0.5807 -0.3366 -0.6830 21330TIP3 OH220563 1.056 2.700 3.552 0.2426 0.3690 -0.6750 21330TIP3 H120564 1.024 2.787 3.526 2.2288 0.8045 -1.8761 21330TIP3 H220565 1.025 2.641 3.484 -0.8756 0.1668 -0.0046 21331TIP3 OH220566 3.288 3.450 11.726 0.1482 0.0156 -0.0736 21331TIP3 H120567 3.256 3.401 11.801 -2.0390 1.3813 -0.0401 21331TIP3 H220568 3.308 3.537 11.760 -2.3406 1.1438 -1.2552 21332TIP3 OH220569 2.269 1.574 9.763 -0.2859 -0.0546 -0.4405 21332TIP3 H120570 2.324 1.649 9.786 -0.2071 0.1779 -1.3158 21332TIP3 H220571 2.220 1.554 9.842 0.5266 0.2036 0.1360 21333TIP3 OH220572 8.605 3.084 10.846 -0.7824 -0.5220 0.1225 21333TIP3 H120573 8.604 2.988 10.847 -2.0789 -0.5908 3.0494 21333TIP3 H220574 8.698 3.106 10.847 -0.3369 -1.5689 -3.9111 21334TIP3 OH220575 0.493 10.843 11.938 -0.1384 -0.4507 -0.2692 21334TIP3 H120576 0.404 10.878 11.932 -0.3067 -0.4135 1.7591 21334TIP3 H220577 0.483 10.749 11.920 -0.6718 -0.5163 0.3109 21335TIP3 OH220578 10.602 9.978 11.736 -0.0257 0.1377 0.0151 21335TIP3 H120579 10.652 9.967 11.655 -2.5637 0.1661 -1.7067 21335TIP3 H220580 10.538 9.906 11.735 -0.7905 0.7451 1.4523 21336TIP3 OH220581 0.855 10.628 1.826 0.0267 0.2536 0.1132 21336TIP3 H120582 0.896 10.699 1.775 1.9237 0.5582 1.9456 21336TIP3 H220583 0.855 10.660 1.916 1.1965 -2.1366 1.0584 21337TIP3 OH220584 11.075 7.645 9.381 0.6829 0.0617 -0.1255 21337TIP3 H120585 11.079 7.695 9.300 0.2058 -0.7077 -0.6389 21337TIP3 H220586 10.982 7.624 9.393 0.5722 1.1989 1.2852 21338TIP3 OH220587 5.449 0.427 2.505 -0.1056 -0.3007 0.4588 21338TIP3 H120588 5.488 0.377 2.576 -0.5253 -1.1092 0.1383 21338TIP3 H220589 5.413 0.361 2.446 0.0991 0.3538 -0.4324 21339TIP3 OH220590 2.862 9.146 9.795 -0.3711 -0.3373 -0.2827 21339TIP3 H120591 2.811 9.171 9.872 -0.3317 0.5880 -0.5412 21339TIP3 H220592 2.800 9.101 9.739 -1.3736 2.0792 -1.2685 21340TIP3 OH220593 0.527 7.077 3.124 0.6137 0.5104 0.4767 21340TIP3 H120594 0.597 7.138 3.100 0.8109 0.3266 0.5787 21340TIP3 H220595 0.451 7.133 3.141 0.9903 0.7951 1.2834 21341TIP3 OH220596 9.542 5.252 3.705 -0.3063 -0.1138 0.1406 21341TIP3 H120597 9.520 5.181 3.766 0.5909 1.1908 2.0645 21341TIP3 H220598 9.616 5.297 3.745 -0.6524 1.7495 -1.1635 21342TIP3 OH220599 5.903 11.490 0.347 -0.3619 -0.3355 0.0752 21342TIP3 H120600 5.964 11.534 0.288 -0.9420 -0.2854 -0.4938 21342TIP3 H220601 5.920 11.529 0.433 1.1663 -1.1091 0.1477 21343TIP3 OH220602 8.947 0.075 8.774 0.4457 -0.0028 -0.2377 21343TIP3 H120603 9.012 0.111 8.833 0.8051 0.9359 -1.1684 21343TIP3 H220604 8.868 0.065 8.827 0.2878 2.3199 0.0509 21344TIP3 OH220605 10.060 11.009 3.312 -0.3257 0.3825 -0.1359 21344TIP3 H120606 10.071 11.068 3.386 -0.4943 0.5135 -0.2168 21344TIP3 H220607 10.113 11.049 3.242 -0.8825 0.7338 -0.3615 21345TIP3 OH220608 11.842 8.989 11.304 -0.3246 0.4104 0.1306 21345TIP3 H120609 11.784 8.915 11.290 -0.5601 0.7644 -0.8435 21345TIP3 H220610 11.794 9.046 11.365 -0.4270 0.0834 0.3587 21346TIP3 OH220611 2.193 11.263 1.460 -0.3645 -0.0167 0.3896 21346TIP3 H120612 2.168 11.348 1.497 -0.4727 0.7426 -1.3155 21346TIP3 H220613 2.207 11.281 1.367 1.3311 -1.5142 0.2895 21347TIP3 OH220614 5.987 10.562 11.418 -0.6823 -0.2200 0.0824 21347TIP3 H120615 5.993 10.518 11.503 1.0252 1.7551 1.0926 21347TIP3 H220616 6.060 10.527 11.367 -1.9927 -1.7668 -0.8391 21348TIP3 OH220617 0.601 7.616 0.304 -0.3418 -0.8153 0.1418 21348TIP3 H120618 0.646 7.574 0.231 -2.6802 1.3728 -2.8186 21348TIP3 H220619 0.508 7.600 0.286 -1.0673 1.5825 1.4497 21349TIP3 OH220620 6.480 3.694 1.057 0.4516 -0.2994 -0.0738 21349TIP3 H120621 6.453 3.773 1.103 0.4291 -0.5001 0.2682 21349TIP3 H220622 6.530 3.725 0.982 0.3512 0.0409 -0.0022 21350TIP3 OH220623 3.342 6.918 12.763 -0.0982 0.5164 0.2563 21350TIP3 H120624 3.294 6.915 12.681 0.2127 0.9722 0.0583 21350TIP3 H220625 3.316 6.837 12.808 -0.8831 0.6520 0.0653 21351TIP3 OH220626 6.994 -0.020 9.472 0.6768 0.0763 0.1816 21351TIP3 H120627 7.047 0.032 9.411 0.9754 1.8606 1.8442 21351TIP3 H220628 6.932 0.043 9.509 -0.0778 -1.1439 1.0649 21352TIP3 OH220629 7.037 7.318 2.416 0.1621 -0.1900 0.0400 21352TIP3 H120630 7.037 7.278 2.503 -2.4394 -2.0763 -0.7035 21352TIP3 H220631 7.092 7.260 2.363 -0.1654 -0.3830 -0.0902 21353TIP3 OH220632 10.761 8.231 0.883 0.5406 0.0167 -0.0576 21353TIP3 H120633 10.688 8.204 0.940 1.9872 -0.0040 1.8593 21353TIP3 H220634 10.719 8.283 0.814 -0.9829 3.6348 3.2373 21354TIP3 OH220635 9.851 10.607 10.428 -0.1235 -0.3247 0.5694 21354TIP3 H120636 9.820 10.588 10.340 -1.1416 2.6803 0.1581 21354TIP3 H220637 9.893 10.693 10.421 2.3007 -1.2495 2.5035 21355TIP3 OH220638 11.591 11.425 8.933 0.6562 0.4654 0.1549 21355TIP3 H120639 11.580 11.373 8.854 -0.5846 1.0768 -0.0927 21355TIP3 H220640 11.564 11.368 9.004 1.4444 0.0336 0.1284 21356TIP3 OH220641 2.984 6.712 0.246 0.5508 0.9691 0.3558 21356TIP3 H120642 2.921 6.649 0.281 -0.1354 2.5881 2.2274 21356TIP3 H220643 2.940 6.751 0.171 0.4372 0.2286 0.0227 21357TIP3 OH220644 4.252 11.017 12.197 0.4018 -0.2122 0.0921 21357TIP3 H120645 4.342 11.008 12.166 0.3462 2.5643 -1.1623 21357TIP3 H220646 4.260 11.052 12.286 0.7153 3.3161 -1.1780 21358TIP3 OH220647 8.042 5.404 9.472 0.5683 0.1639 0.1767 21358TIP3 H120648 7.983 5.367 9.406 0.5414 -0.2294 0.4211 21358TIP3 H220649 8.129 5.397 9.433 0.4941 0.4295 -0.0418 21359TIP3 OH220650 8.391 5.342 8.701 0.5830 -0.5285 0.2825 21359TIP3 H120651 8.358 5.397 8.629 0.5314 -0.4772 0.3453 21359TIP3 H220652 8.312 5.315 8.748 0.6754 0.1326 0.8252 21360TIP3 OH220653 0.327 5.536 0.889 0.4092 -0.5757 0.5492 21360TIP3 H120654 0.380 5.480 0.831 0.3091 -1.3371 1.1728 21360TIP3 H220655 0.391 5.577 0.947 0.6183 0.9741 -0.7053 21361TIP3 OH220656 6.377 2.369 12.210 0.3716 -0.1296 0.0356 21361TIP3 H120657 6.413 2.281 12.203 1.4046 0.3686 -1.4831 21361TIP3 H220658 6.439 2.424 12.162 -0.7022 1.2882 0.2110 21362TIP3 OH220659 7.496 0.703 8.159 0.4208 0.2426 0.7404 21362TIP3 H120660 7.545 0.665 8.086 0.8850 0.9264 0.6900 21362TIP3 H220661 7.540 0.786 8.177 0.6956 -0.1822 2.1919 21363TIP3 OH220662 6.098 10.355 2.861 -0.0144 0.8219 0.1957 21363TIP3 H120663 6.043 10.277 2.864 1.3672 -0.1835 -0.0147 21363TIP3 H220664 6.059 10.409 2.792 -0.2752 -0.2225 -0.4904 21364TIP3 OH220665 8.685 11.772 2.311 0.2908 0.7267 -0.0560 21364TIP3 H120666 8.642 11.687 2.300 -0.1144 1.0151 -0.8126 21364TIP3 H220667 8.775 11.757 2.282 0.1554 0.6119 -0.4250 21365TIP3 OH220668 8.100 5.091 2.187 0.5655 -0.0808 0.6579 21365TIP3 H120669 8.013 5.121 2.213 0.4055 -2.2594 2.9714 21365TIP3 H220670 8.084 5.033 2.113 -0.1001 -1.1227 1.5841 21366TIP3 OH220671 1.508 0.408 10.662 0.2132 0.2147 0.8103 21366TIP3 H120672 1.418 0.440 10.655 -0.1287 -0.4900 1.6992 21366TIP3 H220673 1.555 0.477 10.710 0.2912 0.8281 -0.1298 21367TIP3 OH220674 0.009 8.762 9.471 0.6183 -0.4482 -0.4103 21367TIP3 H120675 0.028 8.743 9.563 -0.1666 -2.0613 -0.5380 21367TIP3 H220676 0.074 8.827 9.446 -0.1186 1.2454 1.7114 21368TIP3 OH220677 10.200 4.998 11.507 -0.5572 -0.0680 -0.0583 21368TIP3 H120678 10.176 5.061 11.439 1.2876 0.0232 -0.6876 21368TIP3 H220679 10.296 5.003 11.510 -0.5781 0.9981 3.5220 21369TIP3 OH220680 4.172 7.538 1.535 0.0143 -0.2737 -0.3012 21369TIP3 H120681 4.257 7.514 1.500 -0.2859 -1.0559 -0.5239 21369TIP3 H220682 4.191 7.588 1.614 0.6994 1.1357 -1.3248 21370TIP3 OH220683 9.991 9.694 11.848 -0.0758 0.9653 -0.1753 21370TIP3 H120684 10.050 9.769 11.850 1.5494 -0.2524 -0.0207 21370TIP3 H220685 9.905 9.731 11.832 0.5638 2.9212 0.6020 21371TIP3 OH220686 6.073 4.361 3.968 0.7643 -0.4292 0.2168 21371TIP3 H120687 6.113 4.279 3.998 -1.7875 -1.4489 1.1028 21371TIP3 H220688 6.048 4.406 4.049 -3.6060 -1.8514 -0.1007 21372TIP3 OH220689 6.416 1.984 10.755 0.3453 -0.3028 -0.2069 21372TIP3 H120690 6.400 1.902 10.707 -1.6658 0.4525 -0.9506 21372TIP3 H220691 6.412 2.052 10.688 -0.1908 0.5809 0.6971 21373TIP3 OH220692 11.125 3.047 10.163 -0.3056 0.0379 -0.0190 21373TIP3 H120693 11.150 3.082 10.248 1.5482 -0.2000 -0.4302 21373TIP3 H220694 11.160 2.958 10.162 -0.6616 -0.1082 -0.8682 21374TIP3 OH220695 5.646 2.630 2.300 -0.0805 -0.2181 0.0193 21374TIP3 H120696 5.737 2.624 2.270 -0.4452 -1.8810 -0.9046 21374TIP3 H220697 5.595 2.630 2.219 -1.0118 -2.3091 0.5573 21375TIP3 OH220698 10.560 4.132 0.594 0.6778 -0.3939 -0.7255 21375TIP3 H120699 10.608 4.177 0.524 -1.3705 1.5737 -0.9557 21375TIP3 H220700 10.530 4.202 0.651 -1.5142 -1.5779 -0.3520 21376TIP3 OH220701 6.969 5.991 12.063 0.0120 0.4482 -0.4269 21376TIP3 H120702 6.909 5.996 11.989 0.5130 0.6578 -0.8208 21376TIP3 H220703 7.053 6.020 12.028 1.1229 -2.7101 -0.7147 21377TIP3 OH220704 8.577 1.649 10.166 0.0185 -0.1017 0.0683 21377TIP3 H120705 8.530 1.573 10.199 -0.5536 -0.0300 -0.5599 21377TIP3 H220706 8.560 1.717 10.231 -1.0196 0.0107 -0.2944 21378TIP3 OH220707 9.757 7.152 10.234 0.4799 0.3069 0.6967 21378TIP3 H120708 9.826 7.091 10.209 1.7141 2.5325 -1.9087 21378TIP3 H220709 9.748 7.210 10.158 -4.9411 -0.3091 0.4765 21379TIP3 OH220710 9.029 8.281 2.096 -0.1830 -0.7521 -0.0618 21379TIP3 H120711 8.979 8.356 2.129 -0.8394 -1.9619 1.8841 21379TIP3 H220712 9.083 8.254 2.170 0.2405 -2.0170 -0.8049 21380TIP3 OH220713 5.122 7.041 9.172 0.0424 0.8150 0.4927 21380TIP3 H120714 5.161 6.963 9.134 -0.4222 0.9542 -0.3009 21380TIP3 H220715 5.188 7.075 9.232 1.1874 1.0991 -0.8741 21381TIP3 OH220716 4.467 0.662 1.739 -0.4253 -0.0236 0.0236 21381TIP3 H120717 4.425 0.730 1.792 -1.5770 -1.2606 0.7556 21381TIP3 H220718 4.561 0.677 1.752 -0.6726 0.2431 1.7548 21382TIP3 OH220719 8.292 9.825 1.046 0.4868 0.4967 0.5615 21382TIP3 H120720 8.260 9.749 1.094 0.9271 -0.0290 0.0460 21382TIP3 H220721 8.366 9.856 1.097 1.1258 -0.2265 0.1074 21383TIP3 OH220722 6.259 4.892 2.184 0.3920 0.8950 0.5293 21383TIP3 H120723 6.202 4.920 2.113 -1.0204 -1.4294 0.6212 21383TIP3 H220724 6.206 4.828 2.233 3.2582 -2.0196 0.1720 21384TIP3 OH220725 1.822 9.255 11.755 0.0349 0.3887 -0.3897 21384TIP3 H120726 1.828 9.297 11.841 -0.2020 -0.2781 -0.0423 21384TIP3 H220727 1.734 9.276 11.724 0.0891 0.5550 -0.4304 21385TIP3 OH220728 9.785 11.077 2.298 0.5245 -0.1419 0.7401 21385TIP3 H120729 9.762 10.988 2.324 4.2463 -1.2132 1.0359 21385TIP3 H220730 9.812 11.120 2.380 -0.2656 0.9616 0.4481 21386TIP3 OH220731 7.954 7.559 1.035 -0.7358 -0.1602 0.1311 21386TIP3 H120732 8.022 7.526 0.977 0.0509 1.0139 0.3491 21386TIP3 H220733 7.966 7.510 1.117 -0.2806 -0.1003 0.1021 21387TIP3 OH220734 11.696 0.877 9.465 -0.1502 0.2008 0.0078 21387TIP3 H120735 11.728 0.867 9.375 0.6588 -0.3309 0.3456 21387TIP3 H220736 11.748 0.949 9.501 -1.9827 1.9359 -0.6025 21388TIP3 OH220737 7.483 9.512 8.991 0.4756 0.7535 -0.2244 21388TIP3 H120738 7.462 9.604 9.005 -0.9202 0.1215 2.4623 21388TIP3 H220739 7.398 9.468 8.993 1.1107 -0.6114 -1.5756 21389TIP3 OH220740 2.641 0.146 0.556 -0.1718 0.3113 -0.0687 21389TIP3 H120741 2.664 0.165 0.647 0.2665 -0.4239 -0.0211 21389TIP3 H220742 2.546 0.153 0.553 -0.1455 0.8827 0.3187 21390TIP3 OH220743 6.022 6.514 2.323 -0.0485 0.3774 0.0032 21390TIP3 H120744 6.042 6.581 2.388 -0.4588 0.0973 0.4195 21390TIP3 H220745 5.974 6.561 2.254 0.0307 0.5923 0.0959 21391TIP3 OH220746 6.558 4.002 10.386 0.2858 0.2270 -0.3310 21391TIP3 H120747 6.495 4.040 10.447 2.0479 -1.1997 2.6309 21391TIP3 H220748 6.552 3.908 10.402 1.3882 -0.1234 -1.8130 21392TIP3 OH220749 6.523 8.515 1.999 0.0366 -0.1021 0.0320 21392TIP3 H120750 6.560 8.557 2.077 0.5559 -0.2394 -0.1380 21392TIP3 H220751 6.545 8.575 1.927 -1.5749 0.6978 0.1493 21393TIP3 OH220752 4.662 4.207 10.839 0.3751 -0.4602 -0.3847 21393TIP3 H120753 4.667 4.205 10.744 0.9244 -0.1833 -0.3679 21393TIP3 H220754 4.723 4.276 10.865 -1.3538 0.9878 0.0597 21394TIP3 OH220755 3.838 3.036 2.157 -0.3270 0.0038 0.2775 21394TIP3 H120756 3.767 2.973 2.141 -1.4569 1.0776 0.8806 21394TIP3 H220757 3.871 3.014 2.244 -0.8840 0.3679 0.5902 21395TIP3 OH220758 4.251 9.760 12.678 0.4556 -0.1215 -0.0120 21395TIP3 H120759 4.174 9.784 12.626 0.2761 -2.3651 -0.8721 21395TIP3 H220760 4.319 9.821 12.650 -0.4864 0.7207 -0.5540 21396TIP3 OH220761 0.982 3.652 12.218 0.0131 0.0372 -0.2945 21396TIP3 H120762 1.042 3.718 12.256 1.6413 -2.5594 2.0447 21396TIP3 H220763 1.031 3.616 12.144 0.1127 -0.0763 -0.1749 21397TIP3 OH220764 7.303 9.177 1.462 0.0607 0.7321 -0.2390 21397TIP3 H120765 7.219 9.187 1.508 0.7991 1.9991 0.9189 21397TIP3 H220766 7.359 9.245 1.500 2.2548 -1.3117 0.4222 21398TIP3 OH220767 10.276 0.616 2.446 -0.0593 0.4002 -0.0607 21398TIP3 H120768 10.299 0.561 2.521 -0.6104 -0.6290 -0.6341 21398TIP3 H220769 10.280 0.558 2.371 -0.5462 1.1728 -0.7004 21399TIP3 OH220770 11.327 2.881 1.889 0.6301 0.5799 -0.0806 21399TIP3 H120771 11.259 2.827 1.929 -0.6878 2.1592 -0.1157 21399TIP3 H220772 11.341 2.953 1.951 -0.3701 2.2528 -1.6940 21400TIP3 OH220773 8.730 2.313 1.973 0.5001 -0.4377 -0.3107 21400TIP3 H120774 8.653 2.338 1.920 0.5853 -0.0920 -0.2787 21400TIP3 H220775 8.782 2.393 1.977 0.1457 -0.2394 0.9067 21401TIP3 OH220776 0.394 3.089 3.445 0.0647 0.1454 -0.1723 21401TIP3 H120777 0.384 3.170 3.494 0.6141 -0.2699 0.6556 21401TIP3 H220778 0.321 3.034 3.473 -0.0808 0.2027 -0.4341 21402TIP3 OH220779 3.656 5.296 9.260 0.1141 -0.3414 -0.8303 21402TIP3 H120780 3.579 5.273 9.207 0.7195 -0.6519 -1.6003 21402TIP3 H220781 3.627 5.285 9.350 -1.4142 1.6719 -1.0215 21403TIP3 OH220782 4.337 0.653 0.558 -0.4357 0.1576 0.1655 21403TIP3 H120783 4.378 0.739 0.560 -0.5147 0.1745 1.2323 21403TIP3 H220784 4.265 0.658 0.620 -1.6475 -0.0947 -1.1651 21404TIP3 OH220785 7.496 10.526 11.617 -0.2940 -0.0497 0.6980 21404TIP3 H120786 7.575 10.531 11.563 0.1318 1.6080 1.4111 21404TIP3 H220787 7.529 10.525 11.707 -1.0398 -1.4033 0.9845 21405TIP3 OH220788 9.127 0.383 8.682 0.1466 0.3362 1.1302 21405TIP3 H120789 9.119 0.427 8.597 0.0755 -0.7199 0.5747 21405TIP3 H220790 9.204 0.327 8.673 0.3399 0.4744 1.8868 21406TIP3 OH220791 7.501 1.995 10.809 -0.1894 0.2757 0.5110 21406TIP3 H120792 7.509 2.064 10.743 -2.3462 0.8996 0.8349 21406TIP3 H220793 7.463 1.921 10.761 -1.8450 0.7598 1.0213 21407TIP3 OH220794 2.524 4.637 12.207 -0.6280 0.2909 -0.3866 21407TIP3 H120795 2.590 4.655 12.274 -0.6823 -0.9554 0.0189 21407TIP3 H220796 2.475 4.563 12.241 -0.4189 -0.6159 -1.9721 21408TIP3 OH220797 1.699 3.102 0.114 -0.8075 -0.3045 -0.0818 21408TIP3 H120798 1.639 3.142 0.052 -1.6871 -0.5852 0.5761 21408TIP3 H220799 1.643 3.053 0.174 -0.0162 0.2067 1.1210 21409TIP3 OH220800 0.849 1.431 12.255 -0.1713 0.4194 -0.7867 21409TIP3 H120801 0.836 1.442 12.161 -0.6389 0.8632 -0.6796 21409TIP3 H220802 0.883 1.516 12.284 -0.7364 0.5390 -0.4468 21410TIP3 OH220803 4.434 8.005 9.356 0.2989 -0.5256 0.3693 21410TIP3 H120804 4.492 7.978 9.285 -1.7498 -0.1013 -1.5739 21410TIP3 H220805 4.482 7.981 9.436 2.0054 -2.5284 -1.1235 21411TIP3 OH220806 8.116 4.277 2.350 -0.5912 -0.0082 -0.6075 21411TIP3 H120807 8.050 4.331 2.307 -2.1998 -0.5332 1.0595 21411TIP3 H220808 8.108 4.192 2.307 0.1928 0.3681 -1.5307 21412TIP3 OH220809 9.855 1.465 2.346 0.3555 1.0980 0.5134 21412TIP3 H120810 9.805 1.386 2.325 1.5977 0.0375 1.3627 21412TIP3 H220811 9.792 1.523 2.389 -0.0645 -0.4192 2.0529 21413TIP3 OH220812 9.811 2.814 10.715 0.1811 0.1894 -0.4655 21413TIP3 H120813 9.888 2.871 10.711 1.9145 -2.0234 -0.5837 21413TIP3 H220814 9.820 2.769 10.799 1.2472 -2.9598 -2.1472 21414TIP3 OH220815 0.932 5.780 8.877 0.1255 -0.3942 -0.7641 21414TIP3 H120816 0.917 5.693 8.840 -0.1554 -0.8641 0.4091 21414TIP3 H220817 0.877 5.783 8.956 2.3317 -0.2922 0.8826 21415TIP3 OH220818 4.825 6.595 4.568 -0.3010 0.0622 -0.3294 21415TIP3 H120819 4.800 6.513 4.609 1.9264 -1.4438 -1.7521 21415TIP3 H220820 4.781 6.662 4.619 0.3844 -1.7908 2.9789 21416TIP3 OH220821 0.859 4.133 10.984 -0.2536 0.6257 -0.2064 21416TIP3 H120822 0.873 4.100 10.895 1.3714 1.3013 -0.2448 21416TIP3 H220823 0.810 4.214 10.972 0.6236 1.1175 -0.5717 21417TIP3 OH220824 8.372 10.987 1.132 -0.1513 0.4983 0.1866 21417TIP3 H120825 8.368 10.975 1.037 0.6660 0.1268 0.1864 21417TIP3 H220826 8.281 11.002 1.158 -0.4232 0.3332 -0.6179 21418TIP3 OH220827 7.049 8.278 10.602 0.1479 -0.0683 0.4733 21418TIP3 H120828 7.065 8.208 10.539 -0.2075 -0.0826 0.3981 21418TIP3 H220829 7.132 8.288 10.649 1.4076 1.8735 -1.8920 21419TIP3 OH220830 11.832 8.556 12.536 -0.3172 -0.0980 0.1903 21419TIP3 H120831 11.751 8.585 12.578 -0.0174 1.3453 -0.1904 21419TIP3 H220832 11.802 8.510 12.457 -0.7685 0.3062 0.1209 21420TIP3 OH220833 2.406 9.002 0.248 0.4874 -0.2079 -0.1488 21420TIP3 H120834 2.435 9.076 0.195 2.3804 -0.2508 0.7603 21420TIP3 H220835 2.432 9.025 0.338 -2.0183 -0.4400 0.7323 21421TIP3 OH220836 3.148 5.331 4.770 0.3402 0.1240 0.3431 21421TIP3 H120837 3.116 5.259 4.824 -0.6199 0.4978 0.2843 21421TIP3 H220838 3.087 5.403 4.786 0.5864 0.5436 -0.5159 21422TIP3 OH220839 7.864 4.525 12.359 0.3856 0.1560 -0.0997 21422TIP3 H120840 7.945 4.551 12.316 0.5942 1.4876 1.0130 21422TIP3 H220841 7.808 4.603 12.354 -0.1538 -0.1611 0.6750 21423TIP3 OH220842 3.966 5.791 0.784 -0.3786 -0.1352 0.4260 21423TIP3 H120843 4.048 5.751 0.755 -1.3696 -1.7615 -0.2202 21423TIP3 H220844 3.911 5.718 0.810 -1.5926 0.9437 1.0081 21424TIP3 OH220845 7.442 0.934 2.510 -0.2607 0.1849 -0.0403 21424TIP3 H120846 7.494 1.014 2.497 -0.0670 0.1730 0.6244 21424TIP3 H220847 7.443 0.891 2.425 1.6867 -0.3145 0.1841 21425TIP3 OH220848 2.914 5.851 12.481 0.3109 -0.6910 0.1048 21425TIP3 H120849 3.001 5.884 12.460 0.5641 -1.0061 0.6443 21425TIP3 H220850 2.873 5.923 12.530 1.3175 -1.5989 2.4015 21426TIP3 OH220851 3.935 3.113 9.232 0.2679 0.6772 0.0676 21426TIP3 H120852 4.024 3.146 9.240 0.4494 0.3292 -0.4819 21426TIP3 H220853 3.945 3.024 9.198 -0.1785 -0.0818 1.7927 21427TIP3 OH220854 4.674 1.007 9.534 0.1636 -0.0977 -0.3357 21427TIP3 H120855 4.755 0.960 9.556 -0.3080 -0.6662 0.2395 21427TIP3 H220856 4.679 1.087 9.586 -0.1668 -0.6693 0.6118 21428TIP3 OH220857 3.441 5.732 3.192 -0.0402 -0.1381 -0.1781 21428TIP3 H120858 3.446 5.825 3.213 -1.4805 -0.4031 1.5692 21428TIP3 H220859 3.490 5.689 3.261 2.1110 -0.6591 -1.9025 21429TIP3 OH220860 7.874 6.335 1.897 0.6776 -0.6381 -0.0587 21429TIP3 H120861 7.816 6.274 1.852 -1.2415 1.5154 -0.7364 21429TIP3 H220862 7.917 6.384 1.828 2.3370 -1.2727 0.4700 21430TIP3 OH220863 0.627 0.276 9.764 0.1561 -0.3791 0.0087 21430TIP3 H120864 0.698 0.273 9.700 0.1680 0.2817 -0.0227 21430TIP3 H220865 0.603 0.369 9.768 0.3050 -0.3812 1.1231 21431TIP3 OH220866 7.750 11.238 0.029 -0.2186 -0.3266 0.5430 21431TIP3 H120867 7.719 11.183 -0.042 -0.7918 0.1248 0.4345 21431TIP3 H220868 7.833 11.199 0.056 0.0486 -0.4503 -0.4334 21432TIP3 OH220869 11.142 7.083 11.833 -0.8301 0.4277 0.3286 21432TIP3 H120870 11.202 7.141 11.786 1.4143 -2.3540 -0.5163 21432TIP3 H220871 11.064 7.078 11.777 1.4921 -2.2732 -3.1113 21433TIP3 OH220872 4.581 2.409 0.533 0.0265 -0.1733 0.3996 21433TIP3 H120873 4.491 2.376 0.530 -0.0312 0.0445 -0.5670 21433TIP3 H220874 4.618 2.386 0.448 0.9849 -0.5082 0.8839 21434TIP3 OH220875 7.873 9.491 2.042 0.0698 -0.2461 -0.2689 21434TIP3 H120876 7.898 9.497 1.950 -2.2364 1.1897 -0.8906 21434TIP3 H220877 7.817 9.414 2.046 -1.3020 0.7025 -0.5099 21435TIP3 OH220878 2.734 0.817 10.153 0.0344 -0.1034 0.7784 21435TIP3 H120879 2.827 0.807 10.174 0.2287 -1.7826 -0.6507 21435TIP3 H220880 2.695 0.732 10.172 -0.9346 0.1598 0.0853 21436TIP3 OH220881 1.486 4.492 3.552 0.4000 -0.1508 0.1185 21436TIP3 H120882 1.432 4.452 3.484 -0.5494 2.1409 -0.5707 21436TIP3 H220883 1.574 4.496 3.515 0.4058 -1.0860 0.0117 21437TIP3 OH220884 8.383 1.600 8.316 0.2333 0.0447 -0.1570 21437TIP3 H120885 8.367 1.680 8.267 -1.9536 -0.2948 -0.0995 21437TIP3 H220886 8.454 1.556 8.269 1.0000 1.6663 -0.5687 21438TIP3 OH220887 4.866 8.765 10.124 0.1979 -0.2479 0.0168 21438TIP3 H120888 4.775 8.792 10.115 0.3920 0.1195 -0.9833 21438TIP3 H220889 4.916 8.847 10.116 0.6900 -0.6346 -1.0790 21439TIP3 OH220890 10.034 0.905 0.564 -0.2893 -0.3472 0.3533 21439TIP3 H120891 10.016 0.999 0.558 -2.4621 -0.3666 3.7261 21439TIP3 H220892 9.990 0.867 0.488 -3.3853 1.0727 1.2439 21440TIP3 OH220893 10.410 2.355 10.003 0.1970 0.4091 -0.1757 21440TIP3 H120894 10.348 2.374 10.073 -0.1788 -0.9509 -0.0987 21440TIP3 H220895 10.438 2.440 9.971 -0.1905 1.0545 1.1271 21441TIP3 OH220896 1.330 3.380 9.563 0.4665 0.1699 0.9589 21441TIP3 H120897 1.312 3.454 9.620 -0.7819 -0.6175 1.6161 21441TIP3 H220898 1.410 3.341 9.598 0.1840 0.2024 1.6542 21442TIP3 OH220899 8.536 0.948 1.977 -0.0145 -0.5281 -0.4052 21442TIP3 H120900 8.491 0.959 1.893 1.2571 -0.9024 -1.1612 21442TIP3 H220901 8.597 0.875 1.963 1.0875 0.1871 0.4677 21443TIP3 OH220902 6.902 4.280 10.933 0.4473 -0.1120 0.5197 21443TIP3 H120903 6.964 4.345 10.967 0.1396 0.5810 -0.2079 21443TIP3 H220904 6.949 4.197 10.937 0.8622 0.1516 1.4305 21444TIP3 OH220905 8.796 8.393 11.778 -0.5935 0.3541 0.0121 21444TIP3 H120906 8.835 8.475 11.809 -1.5227 0.4455 1.0383 21444TIP3 H220907 8.724 8.377 11.840 -1.4598 -0.3741 -1.1535 21445TIP3 OH220908 8.748 3.395 9.405 -0.0220 0.3013 0.4902 21445TIP3 H120909 8.829 3.345 9.417 -0.3870 -0.3293 0.3767 21445TIP3 H220910 8.772 3.462 9.341 0.1056 -0.6636 -0.5286 21446TIP3 OH220911 6.652 4.903 2.875 0.4572 0.3932 0.1496 21446TIP3 H120912 6.737 4.903 2.831 -0.5236 -1.6699 -1.9818 21446TIP3 H220913 6.595 4.956 2.819 0.1675 1.3504 1.2977 21447TIP3 OH220914 6.751 7.297 8.198 0.3781 -0.5460 0.0473 21447TIP3 H120915 6.791 7.334 8.119 -0.6976 -1.3821 -0.9050 21447TIP3 H220916 6.703 7.221 8.168 -2.3463 0.6520 1.0533 21448TIP3 OH220917 4.230 9.369 1.219 0.2898 -0.3284 -0.4081 21448TIP3 H120918 4.159 9.426 1.190 0.5385 -0.1226 -0.6134 21448TIP3 H220919 4.196 9.280 1.208 -0.3144 -0.2166 0.4551 21449TIP3 OH220920 2.067 4.969 0.108 -0.1580 0.0022 -0.0278 21449TIP3 H120921 2.145 4.972 0.053 -0.2154 0.3066 -0.0945 21449TIP3 H220922 2.030 5.058 0.103 -0.8459 -0.3012 -0.4893 21450TIP3 OH220923 4.062 6.723 0.814 -0.1276 -0.1570 -0.0694 21450TIP3 H120924 4.006 6.748 0.887 -1.7146 0.3929 -1.4018 21450TIP3 H220925 4.084 6.806 0.771 -0.4163 -0.5561 -1.0250 21451TIP3 OH220926 1.379 0.042 0.715 0.0648 0.1126 0.0101 21451TIP3 H120927 1.378 0.136 0.698 0.3855 -0.2116 -2.0125 21451TIP3 H220928 1.467 0.024 0.747 0.1621 0.4142 -0.0844 21452TIP3 OH220929 5.779 8.287 11.575 -0.0108 -0.1556 0.5542 21452TIP3 H120930 5.707 8.348 11.592 -0.9260 -1.6060 2.3155 21452TIP3 H220931 5.736 8.202 11.564 1.3791 -0.9839 1.2177 21453TIP3 OH220932 1.159 7.801 1.100 -0.0849 0.1256 -0.1316 21453TIP3 H120933 1.066 7.823 1.102 -0.3036 -0.7556 -0.0241 21453TIP3 H220934 1.182 7.804 1.007 -0.0271 1.0650 -0.0995 21454TIP3 OH220935 3.631 10.440 12.513 -0.2465 -0.6628 -0.8176 21454TIP3 H120936 3.658 10.403 12.429 1.0309 0.1011 -0.7614 21454TIP3 H220937 3.537 10.422 12.518 -0.7159 0.6802 -3.1663 21455TIP3 OH220938 9.958 4.353 9.473 -0.2510 -0.1583 -0.0655 21455TIP3 H120939 10.029 4.302 9.435 1.9897 3.1196 -0.5997 21455TIP3 H220940 9.923 4.405 9.401 0.5550 2.2898 1.2130 21456TIP3 OH220941 8.441 4.784 3.284 0.4087 0.6659 -0.7082 21456TIP3 H120942 8.420 4.809 3.374 0.6188 1.5424 -0.8930 21456TIP3 H220943 8.516 4.725 3.293 0.7533 1.1565 -0.3404 21457TIP3 OH220944 11.239 1.783 8.633 -0.1025 0.2152 0.4523 21457TIP3 H120945 11.162 1.822 8.674 0.8330 0.7757 1.7273 21457TIP3 H220946 11.203 1.712 8.579 -1.5470 0.7841 0.6108 21458TIP3 OH220947 5.867 2.304 1.337 -0.3567 -0.0392 0.5400 21458TIP3 H120948 5.908 2.369 1.394 -0.6559 -0.1122 0.8419 21458TIP3 H220949 5.788 2.347 1.304 -0.1424 0.0322 0.1124 21459TIP3 OH220950 10.500 3.007 0.286 0.2750 -0.2218 0.1760 21459TIP3 H120951 10.588 2.971 0.289 0.0786 -0.8673 -0.9708 21459TIP3 H220952 10.509 3.090 0.240 0.4746 0.3720 1.2701 21460TIP3 OH220953 2.406 11.606 0.742 -0.2736 0.3643 -0.1429 21460TIP3 H120954 2.495 11.575 0.762 -0.0064 -0.2881 -2.0920 21460TIP3 H220955 2.370 11.537 0.686 -1.6926 1.0542 -0.1037 21461TIP3 OH220956 4.324 9.631 2.154 -0.0386 0.0082 -0.1160 21461TIP3 H120957 4.415 9.651 2.175 -0.1079 1.1098 -0.7641 21461TIP3 H220958 4.274 9.703 2.193 -0.4366 0.4607 -1.4185 21462TIP3 OH220959 6.789 7.614 9.183 0.3738 0.3885 -0.6236 21462TIP3 H120960 6.877 7.589 9.156 -0.2020 -0.4943 -1.7741 21462TIP3 H220961 6.763 7.681 9.120 0.4632 1.1388 0.1234 21463TIP3 OH220962 9.627 10.465 0.625 -0.2928 -0.1642 0.6958 21463TIP3 H120963 9.674 10.384 0.643 0.0977 -0.2933 -0.7729 21463TIP3 H220964 9.542 10.437 0.590 0.1561 0.0199 -0.6081 21464TIP3 OH220965 7.889 6.440 0.204 0.2019 -0.1582 0.2971 21464TIP3 H120966 7.975 6.408 0.232 -0.6784 -1.1610 1.9999 21464TIP3 H220967 7.867 6.509 0.267 -1.1776 -1.4397 1.2685 21465TIP3 OH220968 3.445 9.417 9.769 -0.0559 0.9073 0.5029 21465TIP3 H120969 3.412 9.331 9.793 -0.1349 0.9114 0.4069 21465TIP3 H220970 3.404 9.437 9.685 1.5845 0.1185 -0.5347 21466TIP3 OH220971 3.096 5.944 4.334 0.1130 -0.0261 0.4865 21466TIP3 H120972 3.065 5.877 4.273 -1.4881 0.9344 0.1894 21466TIP3 H220973 3.056 6.025 4.302 3.0359 1.3612 0.0489 21467TIP3 OH220974 1.811 11.770 10.617 0.3502 0.0481 0.2710 21467TIP3 H120975 1.903 11.795 10.607 0.2597 1.7331 2.8608 21467TIP3 H220976 1.798 11.761 10.711 -2.3681 0.7968 0.0566 21468TIP3 OH220977 1.167 0.392 3.806 0.2138 0.4311 0.0622 21468TIP3 H120978 1.114 0.460 3.847 0.8865 0.7791 0.3543 21468TIP3 H220979 1.251 0.433 3.788 0.9660 -0.5821 1.1342 21469TIP3 OH220980 11.834 7.015 8.466 -0.3294 0.3892 -0.3951 21469TIP3 H120981 11.800 6.975 8.546 -2.9711 -1.9896 -2.4551 21469TIP3 H220982 11.928 7.001 8.469 -0.3888 0.1554 2.1279 21470TIP3 OH220983 11.180 1.479 2.262 -0.1885 -0.2353 0.2748 21470TIP3 H120984 11.205 1.570 2.274 -0.3566 -0.1882 0.2705 21470TIP3 H220985 11.119 1.461 2.333 -0.5124 -0.2098 0.0032 21471TIP3 OH220986 2.150 6.484 11.360 -0.1175 -0.1408 0.6483 21471TIP3 H120987 2.057 6.490 11.339 -0.1231 0.1907 0.7641 21471TIP3 H220988 2.159 6.531 11.443 0.0292 -0.8075 1.0154 21472TIP3 OH220989 8.306 11.187 2.318 0.6929 -0.0643 -0.4745 21472TIP3 H120990 8.262 11.223 2.394 -1.3998 0.4392 -1.8443 21472TIP3 H220991 8.352 11.262 2.279 -1.0667 0.5022 -1.5646 21473TIP3 OH220992 1.838 9.767 11.588 0.2454 -0.2186 -0.1770 21473TIP3 H120993 1.885 9.759 11.505 0.5787 1.2447 -0.1687 21473TIP3 H220994 1.891 9.828 11.640 -1.3298 1.0440 0.0557 21474TIP3 OH220995 11.482 0.080 12.478 -0.1506 0.5054 -0.1688 21474TIP3 H120996 11.391 0.099 12.500 0.7714 3.0821 2.0436 21474TIP3 H220997 11.498 0.131 12.398 -0.3628 1.0208 0.1100 21475TIP3 OH220998 10.954 8.232 4.206 -0.1889 -0.2518 -0.0582 21475TIP3 H120999 11.045 8.250 4.230 -0.3585 0.7723 -0.1082 21475TIP3 H221000 10.909 8.223 4.290 -0.0690 -0.6360 -0.0326 21476TIP3 OH221001 5.575 7.121 3.055 -0.2890 0.2619 0.0781 21476TIP3 H121002 5.579 7.026 3.065 1.4078 0.2780 -0.0881 21476TIP3 H221003 5.512 7.135 2.984 0.5111 -0.8585 -0.9091 21477TIP3 OH221004 5.199 8.719 12.716 -0.0869 -0.5479 0.2385 21477TIP3 H121005 5.240 8.733 12.631 -0.3380 -1.4559 -0.0436 21477TIP3 H221006 5.180 8.625 12.718 1.3818 -0.8552 1.9650 21478TIP3 OH221007 6.476 1.606 0.209 0.1410 0.6763 0.7550 21478TIP3 H121008 6.426 1.609 0.291 -0.9597 0.7393 0.1035 21478TIP3 H221009 6.412 1.630 0.142 0.6945 -0.6635 -0.2788 21479TIP3 OH221010 9.639 4.001 3.572 -0.4262 0.0855 0.0696 21479TIP3 H121011 9.661 4.068 3.637 -1.7700 -0.1362 0.7882 21479TIP3 H221012 9.722 3.960 3.551 0.2779 1.2907 0.3843 21480TIP3 OH221013 10.854 7.559 9.666 -0.0369 0.3791 -0.2918 21480TIP3 H121014 10.797 7.513 9.604 -0.1818 -0.0806 0.1791 21480TIP3 H221015 10.914 7.492 9.698 1.3231 1.0199 -1.3924 21481TIP3 OH221016 4.638 11.540 2.116 -0.2211 -0.5237 -0.5735 21481TIP3 H121017 4.692 11.521 2.192 -1.7213 -2.2188 0.1512 21481TIP3 H221018 4.559 11.487 2.129 -1.4380 0.7635 -2.2696 21482TIP3 OH221019 9.155 1.244 12.580 0.2227 -0.3374 0.6281 21482TIP3 H121020 9.114 1.265 12.496 1.7819 0.5795 0.0363 21482TIP3 H221021 9.170 1.150 12.577 -0.3205 -0.4140 0.1575 21483TIP3 OH221022 1.202 8.008 4.548 0.5651 -0.5130 0.1825 21483TIP3 H121023 1.282 7.991 4.498 0.8374 1.2503 -0.0380 21483TIP3 H221024 1.221 8.086 4.600 -0.9196 -0.1945 0.3103 21484TIP3 OH221025 1.563 1.981 1.833 -0.5833 0.1328 0.1775 21484TIP3 H121026 1.494 2.044 1.851 0.3678 0.9283 1.2331 21484TIP3 H221027 1.599 2.007 1.749 -0.5018 0.7210 0.3919 21485TIP3 OH221028 9.933 7.064 11.564 0.7730 -0.2982 -0.4588 21485TIP3 H121029 9.927 7.134 11.630 -0.1716 -0.1706 -0.6652 21485TIP3 H221030 9.844 7.057 11.529 0.8693 -1.5786 -0.4771 21486TIP3 OH221031 7.295 10.117 10.756 -0.5828 1.1374 -0.2605 21486TIP3 H121032 7.369 10.163 10.795 -0.3019 -0.0783 0.6849 21486TIP3 H221033 7.219 10.145 10.807 -0.2088 -0.4981 1.3015 21487TIP3 OH221034 9.588 5.201 10.026 -0.2962 -0.2645 0.1993 21487TIP3 H121035 9.680 5.210 10.002 -0.0199 0.3468 1.4105 21487TIP3 H221036 9.571 5.106 10.021 0.1618 -0.2967 -0.8231 21488TIP3 OH221037 0.296 6.770 0.604 0.3110 0.2886 0.3074 21488TIP3 H121038 0.265 6.720 0.528 -0.2062 2.3730 -0.9531 21488TIP3 H221039 0.391 6.774 0.593 0.3804 -0.5705 0.5417 21489TIP3 OH221040 4.650 8.335 12.393 0.0127 0.0196 0.2416 21489TIP3 H121041 4.668 8.391 12.469 0.8652 0.4292 -0.2419 21489TIP3 H221042 4.642 8.397 12.320 1.9244 -0.5153 -0.4758 21490TIP3 OH221043 8.898 5.410 11.557 -0.1030 0.0652 0.1057 21490TIP3 H121044 8.983 5.390 11.596 1.0501 1.1139 -1.7198 21490TIP3 H221045 8.884 5.340 11.493 -0.4935 0.0304 0.2277 21491TIP3 OH221046 0.295 10.571 2.478 -0.1528 0.4331 0.1734 21491TIP3 H121047 0.314 10.570 2.572 -0.9037 3.6260 0.4884 21491TIP3 H221048 0.207 10.534 2.471 -0.0295 0.0227 0.6995 21492TIP3 OH221049 10.070 7.495 12.277 0.5114 -0.4753 0.1161 21492TIP3 H121050 9.991 7.468 12.230 0.4837 -1.0476 0.4715 21492TIP3 H221051 10.122 7.415 12.284 0.2865 -0.5291 1.4932 21493TIP3 OH221052 0.652 4.024 2.802 -0.6143 0.3585 0.2760 21493TIP3 H121053 0.658 3.974 2.721 -0.8465 0.8030 -0.0216 21493TIP3 H221054 0.659 3.959 2.871 0.4856 0.0599 -0.0876 21494TIP3 OH221055 11.112 10.792 10.488 0.5468 0.6379 -0.0716 21494TIP3 H121056 11.055 10.839 10.428 -0.0341 1.4424 1.0808 21494TIP3 H221057 11.169 10.859 10.525 -1.4455 0.8655 2.9325 21495TIP3 OH221058 10.359 6.368 2.153 0.3300 0.0205 0.1253 21495TIP3 H121059 10.424 6.438 2.164 1.3877 -0.8298 -0.4913 21495TIP3 H221060 10.279 6.404 2.191 0.9890 1.3485 0.3383 21496TIP3 OH221061 11.249 4.061 1.139 0.3239 0.2121 0.4238 21496TIP3 H121062 11.174 4.119 1.127 -1.4660 -1.8170 1.1346 21496TIP3 H221063 11.282 4.080 1.227 0.6408 1.0674 0.1301 21497TIP3 OH221064 3.893 9.979 8.551 -0.1804 0.0274 0.0279 21497TIP3 H121065 3.958 9.918 8.516 -0.3217 0.1711 -0.4906 21497TIP3 H221066 3.835 9.998 8.477 0.0041 0.9820 0.1169 21498TIP3 OH221067 4.953 1.230 3.537 0.4343 -0.2636 0.0373 21498TIP3 H121068 5.046 1.210 3.524 0.8976 1.4517 0.3976 21498TIP3 H221069 4.908 1.147 3.524 1.8736 -0.8487 -1.6098 21499TIP3 OH221070 7.019 3.640 1.288 -0.1371 -0.8794 -0.4923 21499TIP3 H121071 6.945 3.615 1.232 0.6785 -0.3222 -1.8683 21499TIP3 H221072 6.978 3.685 1.363 -1.1468 1.1878 -2.1750 21500TIP3 OH221073 0.335 9.207 10.242 -0.4821 -0.1599 0.2709 21500TIP3 H121074 0.350 9.300 10.256 0.0615 -0.2536 0.3232 21500TIP3 H221075 0.287 9.178 10.319 -2.6833 0.5391 -0.7590 21501TIP3 OH221076 4.179 7.182 11.973 0.1146 -0.5419 0.2205 21501TIP3 H121077 4.125 7.158 12.048 -0.1292 -1.5673 -0.2736 21501TIP3 H221078 4.127 7.158 11.897 -0.4135 2.1323 -0.3568 21502TIP3 OH221079 2.475 10.343 2.470 0.2344 -0.2351 0.3105 21502TIP3 H121080 2.427 10.322 2.550 -1.8359 -0.6338 -0.9624 21502TIP3 H221081 2.413 10.390 2.415 1.7627 0.5101 -0.8756 21503TIP3 OH221082 11.337 0.150 11.171 -0.0921 -0.1361 0.1538 21503TIP3 H121083 11.326 0.202 11.251 0.0054 -0.5719 0.4529 21503TIP3 H221084 11.305 0.063 11.195 -0.3634 -0.1833 -0.3820 21504TIP3 OH221085 1.103 11.351 11.150 0.0213 0.3281 -0.9152 21504TIP3 H121086 1.136 11.281 11.207 0.9336 -0.5361 -2.4436 21504TIP3 H221087 1.133 11.432 11.192 2.0209 -0.3368 -0.9234 21505TIP3 OH221088 4.749 11.651 9.842 0.4089 -0.1137 -0.2297 21505TIP3 H121089 4.767 11.615 9.929 -0.4803 0.0131 0.0225 21505TIP3 H221090 4.777 11.742 9.848 0.7880 -0.2285 -0.2295 21506TIP3 OH221091 2.886 7.890 3.163 0.1308 -0.0103 0.3834 21506TIP3 H121092 2.802 7.937 3.163 0.0050 -0.1785 2.0829 21506TIP3 H221093 2.906 7.877 3.255 0.8910 -2.0256 -0.0142 21507TIP3 OH221094 11.519 11.328 11.647 0.0161 -0.1894 -0.1525 21507TIP3 H121095 11.613 11.312 11.649 0.0481 -0.0314 -0.3412 21507TIP3 H221096 11.482 11.249 11.607 -0.2145 -1.4845 2.4000 21508TIP3 OH221097 2.478 5.540 4.034 -0.0018 -0.1905 0.2619 21508TIP3 H121098 2.389 5.570 4.021 -0.0131 -0.5330 -0.5068 21508TIP3 H221099 2.523 5.613 4.078 -0.1426 0.7647 -1.1352 21509TIP3 OH221100 7.134 11.254 3.555 -0.0826 0.2849 -0.1739 21509TIP3 H121101 7.190 11.267 3.478 3.9684 1.6742 2.7205 21509TIP3 H221102 7.107 11.342 3.580 -1.1078 -0.1365 0.2731 21510TIP3 OH221103 8.874 3.613 4.466 -0.3426 1.2674 0.6045 21510TIP3 H121104 8.966 3.592 4.450 -0.3878 1.7229 -0.3784 21510TIP3 H221105 8.870 3.640 4.558 0.3001 0.2161 0.9529 21511TIP3 OH221106 10.166 4.592 9.391 0.0096 -0.2335 0.3019 21511TIP3 H121107 10.226 4.663 9.416 -2.3674 2.2056 -0.4816 21511TIP3 H221108 10.110 4.580 9.467 -0.9528 0.2777 -0.3061 21512TIP3 OH221109 6.625 3.015 2.756 -0.0603 0.0180 0.1490 21512TIP3 H121110 6.668 3.081 2.702 0.1165 0.4962 0.8572 21512TIP3 H221111 6.684 3.004 2.831 -0.5016 -0.3335 0.4474 21513TIP3 OH221112 0.899 4.384 0.349 0.0607 0.7796 0.2324 21513TIP3 H121113 0.958 4.340 0.410 -1.1258 0.6614 1.3350 21513TIP3 H221114 0.956 4.442 0.298 1.5434 -1.4167 -0.7416 21514TIP3 OH221115 10.556 10.172 11.208 0.4084 0.0304 -0.0793 21514TIP3 H121116 10.470 10.154 11.171 0.6990 -1.3687 -0.1151 21514TIP3 H221117 10.550 10.263 11.238 -0.7395 0.2824 -0.9892 21515TIP3 OH221118 10.852 5.466 1.232 -0.6577 0.0686 0.1029 21515TIP3 H121119 10.891 5.504 1.311 -1.1292 -1.1029 0.9166 21515TIP3 H221120 10.769 5.428 1.262 -1.9017 1.4671 -1.3626 21516TIP3 OH221121 3.504 8.228 12.252 -0.5767 -0.3430 0.3210 21516TIP3 H121122 3.410 8.234 12.236 -0.5895 -1.0158 0.1460 21516TIP3 H221123 3.542 8.211 12.166 -0.0936 1.8288 0.0298 21517TIP3 OH221124 5.616 9.771 2.418 0.2506 0.2053 -0.0636 21517TIP3 H121125 5.538 9.804 2.373 -0.6700 -0.6362 0.8657 21517TIP3 H221126 5.583 9.733 2.500 1.2766 -2.5769 -0.8256 21518TIP3 OH221127 1.640 0.886 9.365 0.2894 0.2847 0.8956 21518TIP3 H121128 1.653 0.794 9.341 -1.4970 -0.0030 0.8928 21518TIP3 H221129 1.706 0.933 9.315 0.4595 -0.8924 -0.0342 21519TIP3 OH221130 4.060 3.943 2.364 0.0792 -0.0851 -0.1497 21519TIP3 H121131 4.102 3.981 2.287 0.3512 0.2973 0.1786 21519TIP3 H221132 4.091 3.997 2.437 -0.9420 0.1752 0.1076 21520TIP3 OH221133 2.452 9.161 12.891 0.0708 0.1679 0.0097 21520TIP3 H121134 2.531 9.191 12.936 -0.1818 -0.0816 0.6455 21520TIP3 H221135 2.380 9.201 12.941 -0.1916 0.7532 -0.8295 21521TIP3 OH221136 9.393 3.608 0.495 0.4148 0.4027 -0.3906 21521TIP3 H121137 9.320 3.669 0.496 -0.1168 -0.2128 -0.7403 21521TIP3 H221138 9.352 3.521 0.502 1.1524 0.0844 0.1417 21522TIP3 OH221139 2.129 10.730 12.862 -0.7351 -0.5099 0.2384 21522TIP3 H121140 2.092 10.816 12.839 -0.1148 0.1037 1.4605 21522TIP3 H221141 2.220 10.749 12.887 -0.4799 -1.5832 0.1642 21523TIP3 OH221142 11.463 7.721 3.388 -0.4809 0.1147 0.5541 21523TIP3 H121143 11.513 7.641 3.370 -0.9552 -0.6592 2.4919 21523TIP3 H221144 11.526 7.791 3.374 0.4388 -0.7042 0.4606 21524TIP3 OH221145 4.856 10.930 12.913 0.4680 0.2410 0.3635 21524TIP3 H121146 4.919 10.984 12.961 -0.9862 -0.0505 2.7309 21524TIP3 H221147 4.817 10.990 12.850 0.1713 1.5368 1.7200 21525TIP3 OH221148 3.788 11.312 10.005 -0.0547 0.0063 -0.2095 21525TIP3 H121149 3.879 11.318 10.032 -0.1814 1.6284 -0.0119 21525TIP3 H221150 3.741 11.367 10.068 -0.7917 1.2632 -1.7662 21526TIP3 OH221151 7.704 8.501 9.330 -0.2309 0.2241 0.4709 21526TIP3 H121152 7.609 8.504 9.323 -0.3381 -1.3931 0.8219 21526TIP3 H221153 7.721 8.452 9.411 0.9098 0.5837 0.4741 21527TIP3 OH221154 5.960 9.969 1.376 0.3103 0.0195 -0.7348 21527TIP3 H121155 5.915 9.900 1.424 -1.9690 1.8245 -0.1087 21527TIP3 H221156 5.937 9.954 1.284 -1.5167 0.7995 -0.4449 21528TIP3 OH221157 0.055 2.885 7.936 0.1706 0.0319 0.1582 21528TIP3 H121158 0.054 2.950 7.865 -0.2016 -0.1809 -0.0347 21528TIP3 H221159 0.013 2.808 7.898 -0.3137 0.0220 0.7113 21529TIP3 OH221160 0.135 2.092 2.089 -0.3280 0.1226 -0.1608 21529TIP3 H121161 0.194 2.121 2.159 -0.5294 -0.1411 0.1232 21529TIP3 H221162 0.116 2.170 2.038 -2.2761 0.8868 1.6155 21530TIP3 OH221163 7.357 7.009 8.899 -0.1854 -0.0405 0.4817 21530TIP3 H121164 7.352 7.099 8.868 0.9573 0.8034 2.4812 21530TIP3 H221165 7.416 6.965 8.838 -0.0488 0.8204 -0.0151 21531TIP3 OH221166 1.764 6.766 1.765 -0.2515 0.2021 -0.5995 21531TIP3 H121167 1.760 6.673 1.787 1.2627 -0.3320 -2.3047 21531TIP3 H221168 1.684 6.803 1.802 -0.2237 -1.4864 1.3070 21532TIP3 OH221169 11.623 0.908 9.003 -0.0446 0.9061 0.8768 21532TIP3 H121170 11.719 0.908 9.009 0.3751 -1.2076 -2.9195 21532TIP3 H221171 11.601 0.997 8.975 1.4907 0.2658 -3.0144 21533TIP3 OH221172 1.450 7.661 4.376 -0.4792 0.6059 0.4270 21533TIP3 H121173 1.367 7.624 4.407 -0.0818 0.7653 1.7575 21533TIP3 H221174 1.499 7.585 4.345 -1.2956 0.5705 -0.8378 21534TIP3 OH221175 3.392 6.464 10.299 0.1877 -0.4698 0.5815 21534TIP3 H121176 3.395 6.370 10.286 -1.5929 -0.5733 0.7034 21534TIP3 H221177 3.309 6.480 10.343 2.0470 0.7840 4.0267 21535TIP3 OH221178 10.541 7.045 1.129 -0.1136 -0.4158 -0.0128 21535TIP3 H121179 10.479 7.110 1.095 -0.1666 0.5295 1.7553 21535TIP3 H221180 10.490 6.966 1.141 -1.0511 0.3847 1.5250 21536TIP3 OH221181 8.973 5.528 11.170 -0.1379 -0.5754 -0.0678 21536TIP3 H121182 9.018 5.448 11.141 0.0674 -0.5000 0.0407 21536TIP3 H221183 8.980 5.587 11.095 1.1774 -0.0562 0.4377 21537TIP3 OH221184 10.484 10.977 0.776 0.0463 -0.1960 -0.3771 21537TIP3 H121185 10.447 11.060 0.806 -0.1798 -0.4272 -0.0074 21537TIP3 H221186 10.518 10.996 0.688 1.5388 0.7375 0.3562 21538TIP3 OH221187 0.944 4.288 11.441 -0.2740 -0.8504 0.2641 21538TIP3 H121188 0.881 4.341 11.391 -1.4426 -1.3301 1.1712 21538TIP3 H221189 0.988 4.352 11.498 -0.4586 -0.6116 0.1438 21539TIP3 OH221190 4.439 3.812 0.725 -0.3648 -0.0586 -0.0624 21539TIP3 H121191 4.534 3.797 0.719 -0.1646 -0.0608 2.2578 21539TIP3 H221192 4.401 3.725 0.713 0.0654 -0.3908 0.8789 21540TIP3 OH221193 11.444 7.197 12.787 0.6500 0.1597 0.2533 21540TIP3 H121194 11.361 7.151 12.774 0.1138 1.3160 -0.5812 21540TIP3 H221195 11.419 7.287 12.807 1.6456 1.1789 -2.4977 21541TIP3 OH221196 9.627 2.038 1.689 -0.4763 0.0602 0.2249 21541TIP3 H121197 9.533 2.041 1.707 -0.7117 2.6666 -1.0088 21541TIP3 H221198 9.659 2.125 1.714 1.5087 -0.5762 0.0588 21542TIP3 OH221199 5.767 0.798 12.339 0.0248 0.5131 -0.2733 21542TIP3 H121200 5.756 0.708 12.370 -1.5711 0.3718 -1.1396 21542TIP3 H221201 5.777 0.850 12.419 2.3954 -0.5513 0.2094 21543TIP3 OH221202 8.047 7.060 0.356 0.5222 -0.0943 0.0093 21543TIP3 H121203 8.033 7.149 0.325 1.1480 0.0723 0.1822 21543TIP3 H221204 8.140 7.043 0.339 -0.0795 -1.5720 -2.1883 21544TIP3 OH221205 6.182 5.980 9.233 -0.3953 0.4170 -0.0834 21544TIP3 H121206 6.139 5.896 9.219 -0.6005 0.4735 0.2116 21544TIP3 H221207 6.156 6.007 9.321 -0.9778 1.1639 -0.4713 21545TIP3 OH221208 2.056 5.107 9.576 0.3665 -0.3999 -0.3383 21545TIP3 H121209 2.058 5.088 9.670 -0.3187 -0.2427 -0.2910 21545TIP3 H221210 2.101 5.191 9.567 -0.5726 0.1434 -0.0145 21546TIP3 OH221211 1.282 5.929 8.090 0.1215 -0.3892 0.0602 21546TIP3 H121212 1.193 5.913 8.121 -0.5579 2.2504 -0.2794 21546TIP3 H221213 1.295 5.865 8.021 -2.2878 0.3453 -1.2056 21547TIP3 OH221214 3.527 1.832 0.387 0.5849 0.4186 0.3238 21547TIP3 H121215 3.578 1.910 0.408 1.1889 0.3692 -0.8274 21547TIP3 H221216 3.465 1.822 0.459 0.2756 2.1444 0.3301 21548TIP3 OH221217 1.181 9.019 2.114 0.3278 -0.1021 0.0094 21548TIP3 H121218 1.263 9.069 2.113 0.4280 -0.2756 -0.5015 21548TIP3 H221219 1.201 8.942 2.166 0.5904 -0.3044 -0.3809 21549TIP3 OH221220 2.813 2.831 2.830 0.5056 -0.5677 0.5296 21549TIP3 H121221 2.901 2.868 2.825 1.1772 -2.0842 0.8883 21549TIP3 H221222 2.826 2.739 2.849 -1.1561 -0.9238 0.1019 21550TIP3 OH221223 1.807 11.499 10.554 -0.3468 0.5813 -0.5811 21550TIP3 H121224 1.816 11.584 10.597 0.8175 -0.1649 0.7362 21550TIP3 H221225 1.856 11.438 10.610 -2.9034 -1.3906 -0.3252 21551TIP3 OH221226 2.136 7.049 11.408 -0.5955 -0.2873 -0.2426 21551TIP3 H121227 2.218 7.071 11.453 -0.7528 -1.6021 0.7480 21551TIP3 H221228 2.163 7.032 11.317 0.3467 -1.2031 0.1742 21552TIP3 OH221229 0.943 6.577 1.675 -0.2214 0.2793 -0.1230 21552TIP3 H121230 0.865 6.632 1.681 0.2411 1.2134 -1.8765 21552TIP3 H221231 0.909 6.488 1.672 -1.2324 0.6687 -0.8011 21553TIP3 OH221232 1.125 5.951 3.815 -0.0755 -0.0065 0.1263 21553TIP3 H121233 1.186 5.949 3.741 1.6431 0.1037 1.4772 21553TIP3 H221234 1.144 5.870 3.863 -1.8858 -0.5817 -0.0690 21554TIP3 OH221235 6.372 10.642 0.270 -0.3021 -0.0926 -0.0233 21554TIP3 H121236 6.390 10.595 0.189 0.3777 2.3275 -1.3864 21554TIP3 H221237 6.455 10.638 0.319 0.1054 0.5224 -0.6313 21555TIP3 OH221238 8.889 1.430 2.442 0.0386 0.9312 0.0034 21555TIP3 H121239 8.949 1.366 2.481 -0.6938 -0.1729 -0.5938 21555TIP3 H221240 8.811 1.427 2.498 -0.0811 1.1422 -0.1512 21556TIP3 OH221241 11.838 7.702 2.186 0.2408 0.8431 0.4661 21556TIP3 H121242 11.802 7.619 2.216 1.6461 0.1776 0.3996 21556TIP3 H221243 11.890 7.733 2.260 1.6552 0.4583 -0.3378 21557TIP3 OH221244 0.800 7.581 12.131 0.1635 -0.4703 0.1451 21557TIP3 H121245 0.777 7.494 12.098 0.6383 -0.2603 -0.7737 21557TIP3 H221246 0.792 7.574 12.226 1.7240 -1.9766 0.2090 21558TIP3 OH221247 0.190 11.132 0.442 -0.1724 -0.5778 0.0869 21558TIP3 H121248 0.263 11.084 0.403 -0.2097 0.2889 -1.1228 21558TIP3 H221249 0.113 11.101 0.394 -0.2811 0.1691 -0.2450 21559TIP3 OH221250 10.824 3.595 8.093 -0.3229 -0.1790 0.1125 21559TIP3 H121251 10.818 3.509 8.135 2.9035 -0.4272 0.3445 21559TIP3 H221252 10.826 3.576 8.000 -1.7547 -0.1311 0.0566 21560TIP3 OH221253 9.107 10.290 9.097 0.0003 0.3793 0.1963 21560TIP3 H121254 9.151 10.270 9.179 0.0833 -0.1368 0.0285 21560TIP3 H221255 9.174 10.279 9.030 -0.7215 -2.0565 -0.2523 21561TIP3 OH221256 1.529 1.306 2.487 0.0236 0.2530 0.4121 21561TIP3 H121257 1.499 1.364 2.558 0.2090 0.7256 0.1042 21561TIP3 H221258 1.598 1.252 2.528 1.4108 1.7556 0.1365 21562TIP3 OH221259 9.156 2.184 9.755 0.3658 0.4699 -0.1261 21562TIP3 H121260 9.104 2.262 9.769 1.2273 1.2194 -0.9457 21562TIP3 H221261 9.156 2.172 9.660 -1.5975 -1.8442 0.0696 21563TIP3 OH221262 4.955 0.858 2.116 0.0753 0.2837 -0.2578 21563TIP3 H121263 4.884 0.794 2.119 1.0677 -0.8842 -0.7261 21563TIP3 H221264 4.933 0.915 2.042 0.4968 -1.1439 -1.5119 21564TIP3 OH221265 7.105 3.917 1.841 0.5798 -0.3978 -0.1379 21564TIP3 H121266 7.132 3.826 1.831 -1.2040 -0.9019 -0.5651 21564TIP3 H221267 7.064 3.940 1.758 0.4693 0.6135 0.1745 21565TIP3 OH221268 3.288 5.403 0.881 -0.0325 0.0901 0.3711 21565TIP3 H121269 3.382 5.386 0.891 0.3222 1.2076 -0.8056 21565TIP3 H221270 3.283 5.483 0.828 -1.6544 -0.2722 -0.0878 21566TIP3 OH221271 3.279 3.106 12.078 0.2331 -0.5082 -0.0072 21566TIP3 H121272 3.204 3.155 12.112 -0.5130 0.2705 -2.5534 21566TIP3 H221273 3.354 3.141 12.125 -0.9257 -1.2874 2.6022 21567TIP3 OH221274 2.465 2.354 3.043 0.1418 -0.4362 0.0105 21567TIP3 H121275 2.449 2.448 3.031 -0.3330 -0.5290 -0.1138 21567TIP3 H221276 2.488 2.322 2.956 0.5717 -0.3860 0.1047 21568TIP3 OH221277 9.662 7.005 9.968 0.2438 0.0911 0.2184 21568TIP3 H121278 9.619 7.072 10.022 -1.7950 -1.0381 0.0763 21568TIP3 H221279 9.614 7.006 9.886 0.8349 -0.8834 -0.1529 21569TIP3 OH221280 11.596 7.619 12.937 -1.0037 -0.2473 0.7346 21569TIP3 H121281 11.588 7.657 12.850 2.3195 -0.9876 -0.0225 21569TIP3 H221282 11.690 7.621 12.956 -1.1188 -3.7289 2.5797 21570TIP3 OH221283 0.234 4.326 12.841 0.2939 0.5048 0.1076 21570TIP3 H121284 0.266 4.274 12.915 0.6990 1.8514 0.9045 21570TIP3 H221285 0.313 4.351 12.793 0.2492 1.6728 0.6143 21571TIP3 OH221286 6.133 0.329 3.403 0.6647 -0.0210 -0.7031 21571TIP3 H121287 6.148 0.307 3.495 -1.5438 -0.3096 -0.3632 21571TIP3 H221288 6.221 0.346 3.368 1.7260 -1.5650 1.0121 21572TIP3 OH221289 11.536 5.533 3.644 0.1882 0.1024 -0.0059 21572TIP3 H121290 11.562 5.572 3.727 -0.5614 -2.5419 1.5524 21572TIP3 H221291 11.618 5.510 3.601 0.5489 0.0773 0.6906 21573TIP3 OH221292 4.454 1.582 12.914 -0.5936 -0.0278 -0.5613 21573TIP3 H121293 4.434 1.674 12.932 0.3583 0.0181 0.3630 21573TIP3 H221294 4.547 1.573 12.936 0.3595 -0.3593 -4.1293 21574TIP3 OH221295 5.875 5.162 12.666 -0.3406 -0.0483 0.1763 21574TIP3 H121296 5.921 5.079 12.652 0.3943 0.3802 -0.0316 21574TIP3 H221297 5.882 5.206 12.581 -2.0790 -0.4078 -0.2041 21575TIP3 OH221298 10.900 8.481 9.776 -0.0097 0.1822 0.2779 21575TIP3 H121299 10.838 8.409 9.788 0.8637 -0.5854 0.2422 21575TIP3 H221300 10.844 8.559 9.769 -0.9055 -0.3174 1.5565 21576TIP3 OH221301 6.511 3.345 10.715 0.1986 0.3152 -0.0409 21576TIP3 H121302 6.529 3.434 10.744 1.5447 -0.0631 0.3745 21576TIP3 H221303 6.447 3.355 10.644 -0.4700 1.5138 0.7011 21577TIP3 OH221304 6.208 7.676 8.358 0.2132 0.1014 -0.1442 21577TIP3 H121305 6.124 7.647 8.323 -0.2340 0.5111 0.5737 21577TIP3 H221306 6.259 7.595 8.367 -1.1426 -0.6073 2.1500 21578TIP3 OH221307 2.850 0.970 2.228 0.1322 0.1159 0.7743 21578TIP3 H121308 2.862 1.021 2.147 1.2141 0.8493 1.3604 21578TIP3 H221309 2.756 0.970 2.243 -0.5837 -3.2487 -2.4688 21579TIP3 OH221310 4.452 6.917 12.217 -0.1419 -0.4513 -0.5733 21579TIP3 H121311 4.501 6.976 12.160 0.1394 -1.0552 -0.9630 21579TIP3 H221312 4.514 6.848 12.240 1.5913 2.3533 4.8257 21580TIP3 OH221313 1.444 0.751 12.596 -0.7785 0.6456 -0.2809 21580TIP3 H121314 1.352 0.775 12.583 -1.3779 -0.9770 0.5415 21580TIP3 H221315 1.473 0.806 12.668 -1.2540 0.8326 -0.2264 21581TIP3 OH221316 3.573 11.744 11.642 0.5291 -0.4193 0.1996 21581TIP3 H121317 3.668 11.738 11.635 0.5293 0.0237 -0.2636 21581TIP3 H221318 3.558 11.827 11.688 0.3171 1.0283 -2.3225 21582TIP3 OH221319 10.460 2.809 8.145 0.5135 -0.0425 -0.6263 21582TIP3 H121320 10.515 2.748 8.097 -0.3541 0.3692 -2.2015 21582TIP3 H221321 10.479 2.894 8.106 -0.3433 0.2768 -0.3763 21583TIP3 OH221322 4.353 7.521 9.217 0.0810 0.3883 0.2013 21583TIP3 H121323 4.337 7.554 9.129 -1.0266 -0.7123 -0.0346 21583TIP3 H221324 4.275 7.547 9.266 0.7228 1.0592 0.9028 21584TIP3 OH221325 5.833 4.626 0.759 -0.0982 0.3407 0.0083 21584TIP3 H121326 5.892 4.574 0.704 0.9155 2.5742 -1.1449 21584TIP3 H221327 5.747 4.616 0.717 -0.5757 -2.5119 1.4030 21585TIP3 OH221328 2.706 11.076 2.365 -0.3348 0.3729 -0.1781 21585TIP3 H121329 2.651 11.136 2.314 -0.8932 -1.5146 -1.9491 21585TIP3 H221330 2.651 10.999 2.377 1.1670 -0.7173 -0.0700 21586TIP3 OH221331 1.180 10.985 1.722 -0.1248 0.4889 0.1565 21586TIP3 H121332 1.154 10.988 1.630 -0.5071 0.3286 0.2564 21586TIP3 H221333 1.275 10.998 1.721 0.0969 -1.0304 -0.3695 21587TIP3 OH221334 10.231 9.998 3.734 0.4622 0.1220 0.1486 21587TIP3 H121335 10.210 9.945 3.657 1.0521 0.4180 -0.2237 21587TIP3 H221336 10.207 10.087 3.709 0.3392 0.1706 0.4367 21588TIP3 OH221337 10.856 1.605 0.486 -0.2073 0.7336 -0.0577 21588TIP3 H121338 10.860 1.626 0.392 -0.0676 -1.2463 -0.5354 21588TIP3 H221339 10.842 1.690 0.528 -1.2662 1.5733 -1.9396 21589TIP3 OH221340 4.542 9.666 1.659 -0.0020 0.6022 -0.3266 21589TIP3 H121341 4.637 9.661 1.666 0.0638 1.5767 -0.3596 21589TIP3 H221342 4.514 9.577 1.638 0.8433 0.1688 0.3551 21590TIP3 OH221343 3.482 8.245 9.222 0.1227 -0.2327 0.2286 21590TIP3 H121344 3.397 8.279 9.249 -0.1583 -0.6388 -0.1198 21590TIP3 H221345 3.527 8.320 9.184 0.5275 0.3497 1.7992 21591TIP3 OH221346 9.107 9.228 2.757 -0.6502 -0.6370 -0.0581 21591TIP3 H121347 9.137 9.260 2.672 1.9090 1.5743 1.5318 21591TIP3 H221348 9.051 9.299 2.790 2.5732 1.0984 2.1781 21592TIP3 OH221349 0.832 1.880 8.123 -0.2859 -0.2474 -0.1564 21592TIP3 H121350 0.737 1.881 8.132 -0.3650 -1.0592 -0.8198 21592TIP3 H221351 0.863 1.934 8.196 -1.1735 -1.3090 1.0579 21593TIP3 OH221352 2.611 3.896 2.092 -0.2487 0.4951 -0.3110 21593TIP3 H121353 2.572 3.894 2.005 1.2858 0.2208 -1.0277 21593TIP3 H221354 2.684 3.834 2.087 -0.2251 0.3631 1.2132 21594TIP3 OH221355 11.674 2.107 9.345 -0.0432 0.3866 -0.2733 21594TIP3 H121356 11.600 2.060 9.383 -2.2116 2.2867 -1.8934 21594TIP3 H221357 11.686 2.183 9.401 1.2047 -0.2544 0.3758 21595TIP3 OH221358 8.968 0.816 9.098 -0.3523 -0.2572 -0.1387 21595TIP3 H121359 8.944 0.866 9.176 0.9259 -1.9746 1.4408 21595TIP3 H221360 9.038 0.868 9.058 -0.0819 -0.0193 0.6201 21596TIP3 OH221361 10.808 10.999 9.241 0.0960 0.1090 -0.4770 21596TIP3 H121362 10.886 10.965 9.198 0.0735 0.6283 -0.9526 21596TIP3 H221363 10.788 10.935 9.309 -0.3992 -1.2231 -1.8224 21597TIP3 OH221364 5.103 9.359 11.361 0.0751 0.0117 -0.1821 21597TIP3 H121365 5.039 9.292 11.339 -0.5535 0.0281 1.4518 21597TIP3 H221366 5.137 9.388 11.276 -1.4984 -0.5545 -1.0577 21598TIP3 OH221367 2.085 5.043 1.221 0.0949 0.3448 -0.2133 21598TIP3 H121368 2.023 5.103 1.179 -0.2310 0.1798 0.0249 21598TIP3 H221369 2.041 4.958 1.221 0.1809 0.2979 0.2640 21599TIP3 OH221370 11.779 5.004 4.900 0.6589 0.1857 -0.6749 21599TIP3 H121371 11.840 5.076 4.916 2.2430 -1.1868 -0.2606 21599TIP3 H221372 11.773 4.957 4.983 0.8730 -1.0332 -1.3129 21600TIP3 OH221373 5.751 10.260 9.140 0.1627 -0.1674 -0.6799 21600TIP3 H121374 5.753 10.242 9.234 -0.8114 0.1941 -0.5827 21600TIP3 H221375 5.661 10.240 9.113 0.5230 -0.6013 -1.6093 21601TIP3 OH221376 3.339 4.716 10.363 0.4857 -0.1565 -0.8374 21601TIP3 H121377 3.404 4.736 10.431 -2.7520 2.9647 1.7807 21601TIP3 H221378 3.347 4.789 10.301 -0.1363 -0.0431 -0.7883 21602TIP3 OH221379 2.853 4.060 3.482 -0.2892 -0.0110 -0.5839 21602TIP3 H121380 2.853 4.060 3.386 -1.3433 1.1664 -0.6044 21602TIP3 H221381 2.832 3.970 3.506 -1.7828 0.0564 -1.4971 21603TIP3 OH221382 10.337 5.480 1.583 0.2340 -0.3261 0.1251 21603TIP3 H121383 10.324 5.562 1.631 0.9331 0.4533 -0.9777 21603TIP3 H221384 10.257 5.429 1.600 0.3285 0.0283 1.8581 21604TIP3 OH221385 10.375 11.856 10.116 0.5904 -0.0060 -0.2964 21604TIP3 H121386 10.410 11.817 10.036 0.1418 -0.7884 -0.1214 21604TIP3 H221387 10.324 11.932 10.085 -0.1940 -0.7345 -0.8267 21605TIP3 OH221388 5.867 1.997 1.656 0.0313 0.0938 0.3077 21605TIP3 H121389 5.807 2.002 1.582 1.2123 0.1278 -0.6743 21605TIP3 H221390 5.904 2.085 1.663 -0.8433 0.3921 1.6430 21606TIP3 OH221391 0.350 9.584 2.864 0.3347 -0.0519 0.0308 21606TIP3 H121392 0.381 9.675 2.863 2.2420 -0.6696 -0.4659 21606TIP3 H221393 0.375 9.550 2.778 -0.6345 -0.9727 0.1010 21607TIP3 OH221394 3.587 10.896 10.477 0.3595 0.0960 0.1441 21607TIP3 H121395 3.649 10.888 10.550 -1.4859 0.1501 1.7871 21607TIP3 H221396 3.589 10.811 10.434 1.8354 0.2250 -0.0854 21608TIP3 OH221397 11.518 2.966 11.277 0.5260 -0.3407 -0.4996 21608TIP3 H121398 11.476 2.997 11.357 -0.7679 -1.0689 -0.8812 21608TIP3 H221399 11.611 2.988 11.289 0.4039 -0.6590 1.3021 21609TIP3 OH221400 4.081 0.502 2.617 0.5434 -0.1817 0.0218 21609TIP3 H121401 4.008 0.448 2.586 1.4427 -0.6654 -1.3491 21609TIP3 H221402 4.147 0.439 2.646 0.3744 0.2566 1.4620 21610TIP3 OH221403 0.961 11.548 2.983 1.2549 -0.1597 -0.1391 21610TIP3 H121404 1.023 11.547 2.910 -0.1086 -0.1430 -1.3491 21610TIP3 H221405 0.995 11.615 3.042 2.0151 0.3394 -1.1027 21611TIP3 OH221406 1.899 1.402 11.261 -0.4817 0.2188 0.1691 21611TIP3 H121407 1.938 1.488 11.249 -0.0002 -0.1968 -1.4204 21611TIP3 H221408 1.972 1.346 11.288 -0.9464 0.4504 2.0269 21612TIP3 OH221409 11.831 1.570 1.417 -0.6978 -0.1899 -0.2006 21612TIP3 H121410 11.761 1.634 1.406 -0.6618 0.1353 1.2904 21612TIP3 H221411 11.806 1.520 1.495 0.0639 -0.9628 -0.4329 21613TIP3 OH221412 0.143 7.291 0.519 -0.3684 0.0789 0.0465 21613TIP3 H121413 0.123 7.337 0.438 -1.2896 1.7617 1.1633 21613TIP3 H221414 0.155 7.361 0.584 -0.9549 -1.2331 1.6454 21614TIP3 OH221415 2.901 11.455 11.264 0.1667 0.0755 0.0209 21614TIP3 H121416 2.843 11.385 11.232 -0.5461 -1.0767 3.3533 21614TIP3 H221417 2.987 11.414 11.268 0.3973 0.4350 -0.9216 21615TIP3 OH221418 9.217 5.663 8.273 0.3629 -0.2765 -0.2034 21615TIP3 H121419 9.215 5.569 8.292 -0.0812 -1.0256 -3.3505 21615TIP3 H221420 9.126 5.684 8.248 0.5886 0.8349 -0.1299 21616TIP3 OH221421 8.816 3.985 3.741 -0.5647 0.0241 0.0580 21616TIP3 H121422 8.772 3.943 3.667 -0.0119 1.6920 -1.2875 21616TIP3 H221423 8.898 3.938 3.750 -1.0949 -0.8714 0.3174 21617TIP3 OH221424 4.134 9.220 9.681 -0.1310 -0.3265 0.2833 21617TIP3 H121425 4.183 9.246 9.759 3.4764 -3.2206 -0.7301 21617TIP3 H221426 4.112 9.128 9.696 -0.4437 -0.5962 -1.6097 21618TIP3 OH221427 9.894 3.606 2.764 0.3840 0.8749 0.5679 21618TIP3 H121428 9.933 3.674 2.820 0.0515 1.6583 -0.1235 21618TIP3 H221429 9.804 3.635 2.751 0.6946 1.2119 -1.1064 21619TIP3 OH221430 11.637 10.422 10.050 0.0490 0.6067 -0.5714 21619TIP3 H121431 11.597 10.475 10.119 -1.6291 0.8728 -1.6890 21619TIP3 H221432 11.620 10.472 9.970 0.0706 -0.7256 -1.4204 21620TIP3 OH221433 4.171 11.230 4.549 -0.1095 0.2112 -0.1255 21620TIP3 H121434 4.129 11.168 4.609 -1.3419 0.1278 -1.0269 21620TIP3 H221435 4.264 11.228 4.573 -0.2279 -1.4721 0.3276 21621TIP3 OH221436 8.728 6.846 0.654 0.4030 0.0425 -0.2885 21621TIP3 H121437 8.789 6.812 0.588 2.0271 2.0289 0.0612 21621TIP3 H221438 8.712 6.937 0.627 1.4586 1.0619 2.2033 21622TIP3 OH221439 1.644 8.110 11.978 0.3300 0.7356 -0.4456 21622TIP3 H121440 1.623 8.034 11.924 0.9564 0.1851 0.0735 21622TIP3 H221441 1.738 8.123 11.966 0.0316 2.1630 -1.4497 21623TIP3 OH221442 0.317 4.436 3.799 0.6490 -0.5280 -0.6135 21623TIP3 H121443 0.291 4.344 3.807 1.7182 -0.7685 0.3868 21623TIP3 H221444 0.343 4.461 3.888 -0.6142 1.0703 -0.6321 21624TIP3 OH221445 1.171 4.991 10.051 0.6624 -0.3758 0.6030 21624TIP3 H121446 1.142 5.058 9.990 -0.5688 0.4111 1.9704 21624TIP3 H221447 1.236 4.941 10.003 0.5538 0.8920 -0.9520 21625TIP3 OH221448 5.976 5.985 10.445 0.2706 0.4768 1.0817 21625TIP3 H121449 5.923 6.060 10.418 -0.5039 -0.2587 0.5218 21625TIP3 H221450 5.915 5.927 10.491 0.4104 -0.6774 -0.1268 21626TIP3 OH221451 6.212 5.746 2.337 0.1464 0.2682 -0.2660 21626TIP3 H121452 6.233 5.838 2.348 -1.1586 0.7779 -1.6070 21626TIP3 H221453 6.149 5.727 2.406 0.6616 0.2921 0.2106 21627TIP3 OH221454 -0.002 6.438 0.819 0.4673 0.3691 0.2251 21627TIP3 H121455 0.043 6.468 0.898 0.1523 0.9346 0.1944 21627TIP3 H221456 -0.005 6.515 0.762 1.8482 -0.3481 -0.8993 21628TIP3 OH221457 7.036 4.705 10.107 0.1068 0.6484 0.2192 21628TIP3 H121458 7.118 4.737 10.145 0.9737 -1.0646 -0.1181 21628TIP3 H221459 7.063 4.643 10.040 -1.4709 -1.3160 1.3128 21629TIP3 OH221460 1.118 10.920 10.599 -1.0290 0.1692 0.5997 21629TIP3 H121461 1.197 10.884 10.559 -2.5867 -1.9694 -0.7315 21629TIP3 H221462 1.143 11.008 10.627 2.4850 -1.2055 2.3724 21630TIP3 OH221463 8.430 8.313 1.114 -0.7437 -0.7794 0.2636 21630TIP3 H121464 8.362 8.319 1.047 -2.0926 -2.9475 1.3303 21630TIP3 H221465 8.411 8.384 1.175 -0.3450 0.3382 -0.8782 21631TIP3 OH221466 0.688 5.062 8.955 0.2763 0.3558 0.0593 21631TIP3 H121467 0.601 5.074 8.993 0.5542 1.8354 0.2994 21631TIP3 H221468 0.748 5.088 9.025 0.8656 0.7547 -0.5785 21632TIP3 OH221469 0.560 5.121 9.373 0.2263 0.4530 0.2946 21632TIP3 H121470 0.478 5.074 9.354 0.7623 0.1832 -1.6385 21632TIP3 H221471 0.625 5.051 9.383 0.5638 0.6989 -0.1283 21633TIP3 OH221472 11.376 11.786 9.415 0.2023 0.2336 -0.0047 21633TIP3 H121473 11.456 11.798 9.467 -0.2514 0.2367 0.7029 21633TIP3 H221474 11.408 11.760 9.329 0.9547 -0.4829 0.4684 21634TIP3 OH221475 7.402 9.529 0.197 0.0891 0.9334 0.1283 21634TIP3 H121476 7.370 9.441 0.181 0.6505 0.6120 0.7501 21634TIP3 H221477 7.419 9.565 0.109 0.9232 0.0331 -0.0857 21635TIP3 OH221478 6.345 9.468 10.873 -0.1299 -0.2077 -0.3315 21635TIP3 H121479 6.319 9.379 10.896 0.7419 -0.3499 0.1654 21635TIP3 H221480 6.318 9.479 10.782 -3.6695 0.3494 0.6186 21636TIP3 OH221481 9.814 8.411 9.271 0.1751 0.5456 -0.0969 21636TIP3 H121482 9.837 8.498 9.241 -1.5304 0.6679 -1.2047 21636TIP3 H221483 9.723 8.399 9.243 -0.4810 -0.6243 2.2058 21637TIP3 OH221484 1.439 2.026 3.299 -0.1741 0.3538 -0.3039 21637TIP3 H121485 1.452 1.980 3.382 1.0532 2.7623 0.9657 21637TIP3 H221486 1.495 1.980 3.237 1.3026 0.2859 1.0037 21638TIP3 OH221487 11.265 1.221 11.458 -0.3945 -0.2949 0.5248 21638TIP3 H121488 11.287 1.282 11.528 1.2635 -0.4528 0.1815 21638TIP3 H221489 11.347 1.209 11.410 -1.2488 -0.9859 -0.8221 21639TIP3 OH221490 4.205 10.262 12.195 0.0953 -0.5488 0.2775 21639TIP3 H121491 4.289 10.275 12.152 1.1031 -0.0210 2.2607 21639TIP3 H221492 4.153 10.338 12.169 0.1383 -0.9573 -1.0925 21640TIP3 OH221493 7.960 9.610 4.224 -0.4907 -0.1641 -0.3174 21640TIP3 H121494 7.871 9.613 4.259 0.0805 2.2252 1.1715 21640TIP3 H221495 7.950 9.636 4.133 -1.4795 -1.6121 -0.6545 21641TIP3 OH221496 0.051 4.696 3.120 0.1327 -0.8916 0.5143 21641TIP3 H121497 0.083 4.654 3.200 -0.6728 -1.7964 0.3867 21641TIP3 H221498 0.113 4.668 3.053 -0.3097 -1.7879 0.4598 21642TIP3 OH221499 0.134 9.505 11.169 0.2727 0.3646 -0.2281 21642TIP3 H121500 0.119 9.513 11.263 -1.0957 -0.7933 -0.3096 21642TIP3 H221501 0.071 9.565 11.129 -0.5857 -0.6233 -0.4281 21643TIP3 OH221502 6.515 11.166 2.362 0.1307 -0.8065 0.1673 21643TIP3 H121503 6.475 11.113 2.294 -1.5926 -0.5288 0.9069 21643TIP3 H221504 6.529 11.105 2.435 -0.4497 -0.5882 0.4726 21644TIP3 OH221505 1.625 6.831 11.845 -0.1963 0.0573 -0.3869 21644TIP3 H121506 1.644 6.741 11.821 2.1178 0.2245 0.4770 21644TIP3 H221507 1.704 6.879 11.820 1.1544 0.7909 4.2566 21645TIP3 OH221508 0.446 2.201 2.242 -0.0333 -0.1435 0.1507 21645TIP3 H121509 0.540 2.190 2.229 0.0790 -0.8265 1.3498 21645TIP3 H221510 0.424 2.280 2.192 1.0082 -0.4461 -0.8277 21646TIP3 OH221511 1.974 6.901 3.193 0.5429 -0.3648 -0.3957 21646TIP3 H121512 2.062 6.891 3.157 0.1740 -1.0197 -1.1455 21646TIP3 H221513 1.986 6.897 3.288 1.1727 -1.8306 -0.5174 21647TIP3 OH221514 3.905 7.261 9.676 0.3139 -0.2756 0.1787 21647TIP3 H121515 3.959 7.337 9.695 1.4974 -1.1004 0.2673 21647TIP3 H221516 3.893 7.218 9.761 -0.7699 0.0721 0.2109 21648TIP3 OH221517 7.286 6.014 0.919 0.0924 0.2155 0.4224 21648TIP3 H121518 7.239 6.097 0.934 -2.0333 -0.9238 0.5183 21648TIP3 H221519 7.267 5.962 0.997 0.8872 -0.5922 0.0855 21649TIP3 OH221520 9.654 9.100 4.203 0.1458 -0.5213 -0.0118 21649TIP3 H121521 9.717 9.069 4.268 -1.2644 -0.4004 1.4746 21649TIP3 H221522 9.602 9.165 4.250 0.0098 0.6367 -1.7052 21650TIP3 OH221523 3.692 4.856 11.921 0.4003 0.3195 -0.6419 21650TIP3 H121524 3.756 4.919 11.952 0.5218 -0.3223 0.4418 21650TIP3 H221525 3.719 4.836 11.831 2.1293 -0.4445 0.0064 21651TIP3 OH221526 1.241 11.336 2.165 0.2053 -0.1034 0.1303 21651TIP3 H121527 1.264 11.294 2.082 -3.2666 -0.3358 -0.8595 21651TIP3 H221528 1.194 11.415 2.140 -1.8451 -0.7015 1.8001 21652TIP3 OH221529 5.954 6.826 1.258 0.1750 0.0545 -0.6132 21652TIP3 H121530 6.031 6.771 1.276 1.0756 1.6077 0.5317 21652TIP3 H221531 5.893 6.806 1.330 0.4700 0.4639 -0.2414 21653TIP3 OH221532 7.363 5.335 12.317 -0.2118 -0.5041 0.1661 21653TIP3 H121533 7.355 5.405 12.252 -0.1232 -0.6543 -0.0062 21653TIP3 H221534 7.333 5.375 12.399 1.9474 0.4588 0.5653 21654TIP3 OH221535 8.986 2.307 9.268 0.3895 -0.0350 -0.2058 21654TIP3 H121536 9.066 2.262 9.240 0.2295 -0.1402 -0.4962 21654TIP3 H221537 9.015 2.369 9.335 0.7232 -0.0301 -0.3559 21655TIP3 OH221538 2.586 4.752 4.102 0.1752 0.0371 -0.4754 21655TIP3 H121539 2.511 4.811 4.103 -0.3973 -0.6727 -0.6115 21655TIP3 H221540 2.607 4.738 4.195 1.3845 1.7666 -0.4595 21656TIP3 OH221541 1.044 11.645 1.037 0.1265 0.5486 0.3357 21656TIP3 H121542 1.132 11.682 1.046 0.7569 -0.9651 0.6907 21656TIP3 H221543 1.049 11.589 0.959 -0.8019 1.1522 -0.1835 21657TIP3 OH221544 0.344 1.991 2.398 0.0506 1.1367 -0.0025 21657TIP3 H121545 0.410 1.940 2.352 -0.6308 0.3126 -0.0891 21657TIP3 H221546 0.365 2.082 2.377 1.1188 0.8900 -0.0696 21658TIP3 OH221547 8.922 10.176 0.527 -0.3683 0.6658 0.6184 21658TIP3 H121548 8.914 10.164 0.622 1.1237 -0.8666 0.6036 21658TIP3 H221549 8.874 10.101 0.491 0.5673 0.2527 0.2212 21659TIP3 OH221550 11.137 7.536 10.217 -0.0226 -0.0650 0.3441 21659TIP3 H121551 11.174 7.459 10.259 -2.7440 -1.5559 0.2136 21659TIP3 H221552 11.197 7.555 10.145 1.4031 -1.2073 1.1757 21660TIP3 OH221553 2.503 8.946 11.159 -0.0025 -0.1239 0.2648 21660TIP3 H121554 2.433 8.997 11.119 0.8802 2.5571 1.8903 21660TIP3 H221555 2.584 8.985 11.125 0.7200 0.6989 2.7463 21661TIP3 OH221556 4.154 0.136 3.064 0.7515 -0.1767 0.0546 21661TIP3 H121557 4.096 0.129 2.988 1.6702 1.3847 -0.8521 21661TIP3 H221558 4.167 0.046 3.092 -1.8263 -0.5961 0.1136 21662TIP3 OH221559 3.096 8.985 0.052 -0.1860 -0.2596 -0.3393 21662TIP3 H121560 3.125 8.896 0.071 -1.6116 -0.6452 0.1504 21662TIP3 H221561 3.167 9.023 -0.001 1.0380 -1.2308 0.5408 21663TIP3 OH221562 11.443 10.502 2.076 -0.0654 -0.0399 -0.1930 21663TIP3 H121563 11.381 10.526 2.007 0.0250 -0.6754 -0.4995 21663TIP3 H221564 11.517 10.465 2.029 -0.2858 -1.1010 0.2783 21664TIP3 OH221565 11.480 9.032 7.417 0.2116 0.2346 -0.3546 21664TIP3 H121566 11.395 9.001 7.446 0.6571 -1.2607 -0.5971 21664TIP3 H221567 11.461 9.116 7.374 -1.2540 -0.4334 -1.0942 21665TIP3 OH221568 1.451 7.804 1.854 -0.1883 0.5625 0.1681 21665TIP3 H121569 1.359 7.810 1.826 -0.1053 2.0061 0.1441 21665TIP3 H221570 1.501 7.809 1.773 -0.0728 -1.1477 0.0890 21666TIP3 OH221571 2.405 3.237 12.912 0.0933 -0.6500 -0.4125 21666TIP3 H121572 2.350 3.289 12.853 -0.3171 0.5930 0.9871 21666TIP3 H221573 2.483 3.217 12.861 0.5169 1.8470 -0.8875 21667TIP3 OH221574 9.179 5.575 12.060 -1.1657 -0.0170 0.0733 21667TIP3 H121575 9.216 5.500 12.013 1.4715 1.5508 -0.5204 21667TIP3 H221576 9.170 5.643 11.993 -1.5935 0.8600 0.9910 21668TIP3 OH221577 8.141 9.915 12.773 0.2612 -0.0745 0.2390 21668TIP3 H121578 8.065 9.950 12.727 -1.1689 0.0439 2.5353 21668TIP3 H221579 8.206 9.901 12.704 -1.1014 1.7199 -1.5286 21669TIP3 OH221580 9.285 4.696 0.372 -0.1138 0.5439 -0.2342 21669TIP3 H121581 9.334 4.737 0.443 2.5201 -1.9070 -0.4762 21669TIP3 H221582 9.203 4.666 0.413 -0.1207 2.0715 0.9242 21670TIP3 OH221583 11.766 10.000 11.072 0.0021 -0.1513 -0.1372 21670TIP3 H121584 11.761 9.923 11.128 -1.9966 0.0587 0.0486 21670TIP3 H221585 11.771 10.074 11.133 0.9023 -0.0771 -0.2957 21671TIP3 OH221586 4.932 5.584 8.806 0.0651 -0.0885 -0.1292 21671TIP3 H121587 5.012 5.635 8.796 -0.7316 1.0039 -1.2913 21671TIP3 H221588 4.869 5.627 8.748 -1.1885 -1.2843 0.2925 21672TIP3 OH221589 6.842 6.907 11.946 0.1178 0.6542 0.1490 21672TIP3 H121590 6.761 6.958 11.942 0.1818 0.8441 0.9549 21672TIP3 H221591 6.910 6.966 11.916 0.0292 0.6658 -0.0281 21673TIP3 OH221592 11.350 11.150 0.485 0.0786 -0.1763 -0.3673 21673TIP3 H121593 11.397 11.182 0.408 0.3985 -1.1053 -0.5694 21673TIP3 H221594 11.419 11.132 0.549 -0.0788 -0.6700 -0.3368 21674TIP3 OH221595 7.714 8.483 12.644 0.1142 -0.1407 -0.0771 21674TIP3 H121596 7.763 8.559 12.675 2.3464 -0.9939 -1.2851 21674TIP3 H221597 7.626 8.495 12.679 1.0796 1.6385 1.9556 21675TIP3 OH221598 10.840 2.322 2.683 -0.6922 -0.3134 -0.2950 21675TIP3 H121599 10.936 2.316 2.682 -0.5911 0.5758 1.1600 21675TIP3 H221600 10.818 2.361 2.599 0.4420 1.7983 0.3155 21676TIP3 OH221601 3.387 9.280 1.300 -0.1362 -0.5460 -0.2710 21676TIP3 H121602 3.459 9.221 1.324 -0.5910 -0.7483 0.6230 21676TIP3 H221603 3.308 9.234 1.327 -0.5357 0.2116 -0.1145 21677TIP3 OH221604 4.799 6.895 11.195 -0.5845 0.0416 0.0273 21677TIP3 H121605 4.812 6.902 11.100 1.1116 0.1366 0.2287 21677TIP3 H221606 4.716 6.849 11.205 -0.0291 -1.4149 -1.5349 21678TIP3 OH221607 1.693 10.154 11.227 -0.4219 -0.3872 -0.3059 21678TIP3 H121608 1.727 10.230 11.274 1.4161 -0.1029 -1.9711 21678TIP3 H221609 1.611 10.133 11.272 -0.7831 2.3010 0.4849 21679TIP3 OH221610 8.838 9.750 12.814 0.5673 1.2172 -0.0865 21679TIP3 H121611 8.929 9.780 12.818 0.4859 1.4600 -0.0678 21679TIP3 H221612 8.791 9.821 12.771 0.3613 1.1473 0.0241 21680TIP3 OH221613 7.552 9.163 0.856 0.1358 0.1421 -0.2413 21680TIP3 H121614 7.627 9.139 0.910 -0.3016 -1.2149 -0.2232 21680TIP3 H221615 7.585 9.234 0.800 1.1126 0.3003 0.5116 21681TIP3 OH221616 2.981 4.546 1.713 -0.2869 -0.1520 0.1570 21681TIP3 H121617 3.064 4.570 1.753 -0.1145 -0.3780 -0.0619 21681TIP3 H221618 2.963 4.615 1.650 -0.4799 0.1210 0.5068 21682TIP3 OH221619 2.050 9.652 10.337 0.1359 -0.2411 0.1426 21682TIP3 H121620 2.135 9.608 10.342 0.2208 -0.1080 -0.1520 21682TIP3 H221621 2.013 9.624 10.254 1.0086 1.7222 -0.9765 21683TIP3 OH221622 2.443 4.972 1.798 0.2900 0.2694 -0.1840 21683TIP3 H121623 2.424 5.042 1.736 -1.2027 -0.1938 -0.2896 21683TIP3 H221624 2.504 4.915 1.752 1.0780 1.1817 -0.3029 21684TIP3 OH221625 0.786 1.561 11.747 -0.0173 0.4047 0.6859 21684TIP3 H121626 0.737 1.507 11.685 0.5193 -0.7229 1.2117 21684TIP3 H221627 0.798 1.504 11.823 2.1176 0.6369 0.5623 21685TIP3 OH221628 5.146 8.459 9.878 0.1516 0.2813 -0.1756 21685TIP3 H121629 5.113 8.408 9.952 0.0473 -1.3245 -1.2940 21685TIP3 H221630 5.072 8.464 9.818 0.7797 0.0149 -0.9737 21686TIP3 OH221631 0.683 1.863 1.216 0.1579 -0.4130 0.0532 21686TIP3 H121632 0.728 1.802 1.158 0.4514 -2.1928 2.0325 21686TIP3 H221633 0.590 1.846 1.200 0.2351 -1.7008 0.8527 21687TIP3 OH221634 9.236 3.832 3.057 -0.2824 -0.1455 -0.0377 21687TIP3 H121635 9.278 3.746 3.062 -2.1689 -1.1315 -0.2008 21687TIP3 H221636 9.158 3.824 3.112 -2.2401 0.3706 -2.5504 21688TIP3 OH221637 5.120 0.367 2.384 0.0810 -0.4762 -0.6426 21688TIP3 H121638 5.195 0.425 2.372 1.4714 -2.1732 -0.5555 21688TIP3 H221639 5.115 0.317 2.302 -1.8980 0.5800 -1.2453 21689TIP3 OH221640 1.426 7.923 11.685 -0.6067 0.0650 -0.5592 21689TIP3 H121641 1.506 7.970 11.662 -0.0917 0.2948 1.4886 21689TIP3 H221642 1.377 7.985 11.739 -0.9913 -0.9407 0.2795 21690TIP3 OH221643 5.974 9.982 1.086 -0.5705 -0.2128 -0.4787 21690TIP3 H121644 6.047 9.934 1.045 -0.8700 -0.1367 -1.1094 21690TIP3 H221645 5.955 10.053 1.025 -1.0493 -0.1178 -0.2194 21691TIP3 OH221646 9.375 4.625 3.369 -0.2599 0.7460 0.2886 21691TIP3 H121647 9.452 4.675 3.394 0.1058 1.2018 -1.6048 21691TIP3 H221648 9.408 4.556 3.311 -0.9427 -0.8187 1.6887 21692TIP3 OH221649 2.533 1.303 12.535 0.0381 -0.7230 0.2355 21692TIP3 H121650 2.615 1.350 12.551 -0.7888 0.4533 1.2497 21692TIP3 H221651 2.508 1.270 12.621 -2.0662 1.5652 0.6091 21693TIP3 OH221652 7.257 1.021 12.627 0.6612 0.2183 0.0848 21693TIP3 H121653 7.315 1.084 12.584 0.1086 1.6698 1.3620 21693TIP3 H221654 7.295 1.010 12.714 1.3818 -2.1471 -0.4388 21694TIP3 OH221655 8.852 11.032 11.920 0.1062 -0.4093 0.4077 21694TIP3 H121656 8.934 10.983 11.918 -0.4309 -1.3232 -0.2127 21694TIP3 H221657 8.846 11.073 11.834 -0.3712 -0.8637 0.2147 21695TIP3 OH221658 3.392 7.991 3.984 -0.0125 0.1368 -0.1006 21695TIP3 H121659 3.333 7.919 4.011 0.9299 -0.6061 0.0355 21695TIP3 H221660 3.359 8.067 4.031 1.4049 -1.0521 3.1419 21696TIP3 OH221661 4.965 7.847 4.425 -0.4410 -0.1364 -0.6413 21696TIP3 H121662 4.954 7.932 4.468 -0.3472 -0.1945 -0.5041 21696TIP3 H221663 4.949 7.782 4.494 -0.6318 -0.2327 -0.7728 21697TIP3 OH221664 7.375 1.231 3.246 -0.1898 -0.3173 0.6828 21697TIP3 H121665 7.343 1.205 3.332 0.0512 2.3016 1.6643 21697TIP3 H221666 7.309 1.292 3.214 -0.0571 -0.9260 -0.8240 21698TIP3 OH221667 11.938 6.722 11.637 -0.3976 -0.0943 -0.3353 21698TIP3 H121668 11.924 6.720 11.732 -0.7182 -2.0976 -0.3904 21698TIP3 H221669 11.866 6.671 11.601 0.4805 -0.5136 -1.5517 21699TIP3 OH221670 5.739 0.477 4.674 0.0855 0.1744 -0.0843 21699TIP3 H121671 5.809 0.426 4.635 -1.0415 -0.4941 -1.2906 21699TIP3 H221672 5.708 0.424 4.748 1.9458 1.2574 1.5716 21700TIP3 OH221673 9.935 4.708 9.610 0.1449 -0.3749 0.3632 21700TIP3 H121674 9.853 4.667 9.583 0.0968 -1.4219 1.9473 21700TIP3 H221675 9.992 4.635 9.635 1.9466 0.2705 -1.5789 21701TIP3 OH221676 8.128 10.731 3.544 -0.5084 0.2926 0.0220 21701TIP3 H121677 8.057 10.708 3.484 -0.0326 0.9539 -0.8361 21701TIP3 H221678 8.101 10.815 3.582 -1.5192 -0.8502 1.9428 21702TIP3 OH221679 5.719 5.097 2.596 -0.4303 -0.3694 0.3342 21702TIP3 H121680 5.739 5.094 2.690 0.6593 -2.6787 0.1108 21702TIP3 H221681 5.803 5.080 2.553 -1.3860 -2.3358 -0.9300 21703TIP3 OH221682 6.735 6.315 0.817 0.1819 -0.2301 0.4626 21703TIP3 H121683 6.665 6.318 0.752 -0.6842 -1.9170 1.2373 21703TIP3 H221684 6.701 6.365 0.891 -0.0289 -0.6438 0.6530 21704TIP3 OH221685 9.296 1.936 9.735 0.2590 0.1289 0.1704 21704TIP3 H121686 9.228 1.868 9.732 -0.1332 0.1042 4.3429 21704TIP3 H221687 9.247 2.019 9.738 0.5529 0.3062 0.1243 21705TIP3 OH221688 10.249 3.770 10.583 -0.1334 0.2125 0.0625 21705TIP3 H121689 10.244 3.792 10.675 -0.0942 0.4900 -0.0015 21705TIP3 H221690 10.167 3.726 10.564 -0.1700 0.2167 0.2145 21706TIP3 OH221691 3.346 7.196 4.073 -0.4432 0.6564 0.1947 21706TIP3 H121692 3.313 7.144 4.000 -2.6270 0.5298 1.2023 21706TIP3 H221693 3.344 7.286 4.041 -0.5215 0.5146 -0.1976 21707TIP3 OH221694 5.946 5.215 11.236 0.1391 -0.3792 -0.4615 21707TIP3 H121695 5.993 5.254 11.310 0.9626 -0.3289 -0.9995 21707TIP3 H221696 6.015 5.179 11.180 -0.3030 1.4524 -2.2984 21708TIP3 OH221697 5.872 7.354 10.084 0.5265 -0.0657 -0.1240 21708TIP3 H121698 5.909 7.293 10.020 1.4280 0.0514 0.2804 21708TIP3 H221699 5.898 7.319 10.169 -1.3196 -0.6557 0.2482 21709TIP3 OH221700 6.553 9.109 3.420 0.0952 0.5771 0.0121 21709TIP3 H121701 6.515 9.072 3.341 0.6746 -0.8210 0.3538 21709TIP3 H221702 6.551 9.203 3.406 -3.0686 0.5983 -0.1837 21710TIP3 OH221703 0.194 7.757 10.039 -0.2044 -0.4496 0.0183 21710TIP3 H121704 0.287 7.740 10.029 -0.5130 -3.5429 1.2605 21710TIP3 H221705 0.159 7.754 9.949 0.8164 0.3648 -0.4170 21711TIP3 OH221706 7.588 7.272 12.275 -0.0282 -0.3521 -0.3515 21711TIP3 H121707 7.661 7.273 12.213 1.6716 0.7425 1.5575 21711TIP3 H221708 7.551 7.360 12.269 -1.2873 -0.9143 -1.3394 21712TIP3 OH221709 4.842 0.009 11.858 0.2418 0.3276 -0.2299 21712TIP3 H121710 4.853 -0.002 11.952 0.7215 0.4448 -0.2696 21712TIP3 H221711 4.819 0.101 11.847 3.0898 1.0844 -0.4494 21713TIP3 OH221712 11.095 1.198 10.747 0.1536 -0.2123 0.0279 21713TIP3 H121713 11.051 1.266 10.800 -0.7180 -1.0860 0.4607 21713TIP3 H221714 11.138 1.247 10.678 -0.2603 0.8185 0.4657 21714TIP3 OH221715 1.985 2.765 3.655 -0.5333 -0.0526 -0.5820 21714TIP3 H121716 1.907 2.726 3.614 -0.8145 0.2671 -0.3584 21714TIP3 H221717 2.049 2.694 3.656 -1.0537 -0.5233 -0.1445 21715TIP3 OH221718 0.697 0.711 10.647 -0.3565 -0.4498 -0.5553 21715TIP3 H121719 0.675 0.688 10.737 -0.3658 -2.4814 -1.0158 21715TIP3 H221720 0.766 0.649 10.623 0.2798 0.6391 -1.6713 21716TIP3 OH221721 7.253 11.162 0.242 0.5221 -0.3077 0.7686 21716TIP3 H121722 7.290 11.089 0.193 -1.0159 -0.2851 -0.5031 21716TIP3 H221723 7.326 11.223 0.251 1.2669 -1.0257 -0.1087 21717TIP3 OH221724 2.015 4.139 11.757 0.3638 -0.0794 -0.4574 21717TIP3 H121725 2.005 4.083 11.834 -1.5281 0.9609 0.1208 21717TIP3 H221726 1.974 4.222 11.783 2.3914 1.3330 -1.5488 21718TIP3 OH221727 11.254 4.308 4.109 -0.0064 -0.2372 0.2683 21718TIP3 H121728 11.253 4.381 4.047 -1.3035 -0.8391 -0.4585 21718TIP3 H221729 11.267 4.349 4.194 -2.4089 1.0624 0.0885 21719TIP3 OH221730 0.301 7.406 2.388 -0.1188 -0.0577 -0.0223 21719TIP3 H121731 0.396 7.417 2.394 0.1512 -1.8445 -0.4777 21719TIP3 H221732 0.277 7.456 2.310 0.0703 2.1770 1.2441 21720TIP3 OH221733 11.213 5.697 11.100 0.2618 -0.0818 0.3179 21720TIP3 H121734 11.279 5.691 11.031 -1.2634 0.1782 -1.2359 21720TIP3 H221735 11.137 5.735 11.057 -0.5331 0.7685 2.3401 21721TIP3 OH221736 4.969 8.812 1.548 0.3358 0.1846 0.3686 21721TIP3 H121737 4.948 8.905 1.537 1.6196 0.5607 0.8229 21721TIP3 H221738 4.961 8.775 1.460 -1.3208 0.4614 0.3843 21722TIP3 OH221739 0.681 7.458 3.591 0.5910 -0.0414 -0.4793 21722TIP3 H121740 0.648 7.485 3.505 -0.4692 5.1090 1.1938 21722TIP3 H221741 0.760 7.510 3.604 0.4152 -0.2465 1.8699 21723TIP3 OH221742 3.431 1.671 8.429 0.3498 0.4451 0.1336 21723TIP3 H121743 3.442 1.739 8.363 0.7452 0.1392 -0.1267 21723TIP3 H221744 3.430 1.717 8.512 -1.0692 0.9270 -0.1288 21724TIP3 OH221745 10.040 11.426 10.587 0.1130 -0.5919 -0.4880 21724TIP3 H121746 9.998 11.472 10.514 -0.5903 1.6218 1.2125 21724TIP3 H221747 10.034 11.333 10.563 -1.7480 -0.0756 -2.3648 21725TIP3 OH221748 0.693 1.526 9.371 -0.0490 -0.1174 0.4355 21725TIP3 H121749 0.634 1.500 9.441 -1.0609 1.1616 0.1065 21725TIP3 H221750 0.719 1.615 9.393 1.5975 -0.5634 0.4387 21726TIP3 OH221751 9.456 11.010 3.500 -0.5746 0.2133 0.2736 21726TIP3 H121752 9.477 10.921 3.472 -1.4235 0.5668 -1.6529 21726TIP3 H221753 9.391 10.999 3.569 -0.9959 -0.6523 -0.2478 21727TIP3 OH221754 6.203 7.500 0.689 -0.4799 -0.2894 -0.4592 21727TIP3 H121755 6.144 7.444 0.738 -0.4683 0.0940 -0.0030 21727TIP3 H221756 6.289 7.486 0.729 0.1427 -2.2649 -2.2976 21728TIP3 OH221757 7.771 5.799 2.172 0.5861 -0.0612 -0.2726 21728TIP3 H121758 7.830 5.822 2.101 2.1471 -0.7145 0.7486 21728TIP3 H221759 7.709 5.871 2.177 1.4147 0.7469 -1.2588 21729TIP3 OH221760 8.458 8.664 1.247 -0.5556 0.4475 -0.0684 21729TIP3 H121761 8.427 8.663 1.156 -2.4707 0.2135 0.5582 21729TIP3 H221762 8.445 8.575 1.278 -2.6215 1.1628 1.2801 21730TIP3 OH221763 6.570 8.366 0.894 0.8211 -0.3272 0.1015 21730TIP3 H121764 6.612 8.438 0.846 -0.5799 -0.8609 -2.0615 21730TIP3 H221765 6.634 8.295 0.890 1.5751 0.2762 0.9132 21731TIP3 OH221766 7.337 9.546 1.577 0.0448 0.4182 -0.9573 21731TIP3 H121767 7.349 9.613 1.510 -0.0471 -0.1626 -1.5625 21731TIP3 H221768 7.397 9.476 1.551 0.0220 0.1981 -0.4156 21732TIP3 OH221769 0.738 11.378 3.860 -0.2886 0.4527 0.0632 21732TIP3 H121770 0.677 11.360 3.931 0.5096 -1.1253 0.3980 21732TIP3 H221771 0.729 11.304 3.800 0.6303 0.6412 -0.3374 21733TIP3 OH221772 11.494 4.236 2.608 0.2318 0.1586 0.3302 21733TIP3 H121773 11.422 4.242 2.671 0.2603 1.7384 0.2497 21733TIP3 H221774 11.462 4.279 2.530 1.0305 0.3079 0.0701 21734TIP3 OH221775 4.317 4.805 10.692 -0.7624 -0.2716 -0.1949 21734TIP3 H121776 4.264 4.880 10.720 -0.0995 -0.0003 0.3646 21734TIP3 H221777 4.328 4.817 10.598 -0.6816 0.3256 -0.1160 21735TIP3 OH221778 6.589 2.979 9.276 0.3596 -0.2600 0.6969 21735TIP3 H121779 6.596 2.909 9.342 -0.7719 -0.4829 0.6059 21735TIP3 H221780 6.498 2.974 9.246 0.4609 0.8012 0.1748 21736TIP3 OH221781 2.307 0.124 11.765 -0.1310 -0.0784 0.0732 21736TIP3 H121782 2.305 0.121 11.861 -1.3444 0.3411 0.0865 21736TIP3 H221783 2.266 0.041 11.739 -1.9999 0.8047 -0.0132 21737TIP3 OH221784 10.173 2.269 9.796 0.3850 0.1076 0.2048 21737TIP3 H121785 10.170 2.257 9.702 0.0159 0.4321 0.1708 21737TIP3 H221786 10.156 2.362 9.809 -3.1590 -0.4551 0.7306 21738TIP3 OH221787 6.571 7.420 9.121 0.0094 0.2592 -0.8926 21738TIP3 H121788 6.488 7.466 9.135 -0.1600 -0.3237 0.0960 21738TIP3 H221789 6.638 7.480 9.156 0.0376 0.8290 -1.9010 21739TIP3 OH221790 6.339 7.766 0.903 -0.3275 -0.5651 0.2241 21739TIP3 H121791 6.365 7.850 0.939 2.4395 -1.5617 0.8003 21739TIP3 H221792 6.372 7.767 0.814 0.0986 -1.1932 0.3704 21740TIP3 OH221793 0.651 10.532 8.760 0.4321 -0.5292 -0.3657 21740TIP3 H121794 0.728 10.560 8.809 0.3300 0.6361 -0.8316 21740TIP3 H221795 0.683 10.514 8.672 0.1751 0.0482 -0.5864 21741TIP3 OH221796 11.528 7.193 2.722 -0.3414 -0.1176 -0.0657 21741TIP3 H121797 11.512 7.259 2.656 -0.4498 -1.2656 -1.2277 21741TIP3 H221798 11.599 7.229 2.776 -1.5223 1.6382 0.3825 21742TIP3 OH221799 2.421 3.373 2.667 0.3507 0.1495 0.1304 21742TIP3 H121800 2.325 3.369 2.676 -0.1443 1.6619 -3.0371 21742TIP3 H221801 2.449 3.439 2.730 -0.7499 0.1837 0.6103 21743TIP3 OH221802 0.227 9.622 10.778 0.2880 0.7002 0.1705 21743TIP3 H121803 0.266 9.697 10.733 2.4197 0.2090 1.0700 21743TIP3 H221804 0.263 9.546 10.732 -0.2685 0.2210 0.5267 21744TIP3 OH221805 10.775 3.517 12.515 -0.6696 0.2726 -0.0746 21744TIP3 H121806 10.752 3.559 12.432 -1.4662 -0.8377 -0.4265 21744TIP3 H221807 10.692 3.483 12.549 -0.2624 0.2335 0.9094 21745TIP3 OH221808 9.704 8.149 10.059 0.0740 0.9284 0.3734 21745TIP3 H121809 9.752 8.185 9.983 0.2858 0.2691 0.1866 21745TIP3 H221810 9.669 8.226 10.103 1.7742 1.4975 0.8280 21746TIP3 OH221811 4.313 0.628 2.289 -0.3061 -0.1034 -0.6217 21746TIP3 H121812 4.392 0.603 2.335 -0.7411 -0.7235 -0.2091 21746TIP3 H221813 4.258 0.669 2.356 0.1409 1.4337 -1.1499 21747TIP3 OH221814 5.926 1.027 12.793 -0.3662 -0.2303 0.2462 21747TIP3 H121815 5.963 1.115 12.785 -1.7513 0.3000 -0.6829 21747TIP3 H221816 5.887 1.025 12.880 -0.9340 0.3281 0.0130 21748TIP3 OH221817 2.409 5.442 12.533 -0.1095 0.0320 0.2901 21748TIP3 H121818 2.466 5.456 12.457 1.1037 -3.1720 0.4339 21748TIP3 H221819 2.331 5.399 12.498 -1.4549 2.2187 0.4216 21749TIP3 OH221820 11.562 11.321 0.366 -0.7778 0.3206 -0.5628 21749TIP3 H121821 11.657 11.316 0.354 -1.0113 -1.1695 -2.2470 21749TIP3 H221822 11.528 11.345 0.280 -2.0839 -2.2246 -0.8613 21750TIP3 OH221823 3.667 8.312 10.344 -0.7027 -0.0185 -0.4921 21750TIP3 H121824 3.686 8.221 10.364 0.3639 0.2361 -0.3133 21750TIP3 H221825 3.685 8.360 10.425 2.5174 0.8561 -1.5657 21751TIP3 OH221826 9.158 7.067 8.078 -0.3162 0.3948 0.0105 21751TIP3 H121827 9.253 7.072 8.068 -0.5015 0.0098 -2.3871 21751TIP3 H221828 9.139 7.123 8.153 1.9732 -1.2183 1.9606 21752TIP3 OH221829 9.695 7.848 9.951 -0.7016 0.2547 0.8687 21752TIP3 H121830 9.790 7.839 9.953 -0.5051 2.0760 1.2082 21752TIP3 H221831 9.675 7.911 10.019 -2.0440 0.7607 0.0380 21753TIP3 OH221832 9.361 0.140 12.555 0.4051 -0.1057 0.1485 21753TIP3 H121833 9.343 0.048 12.573 -0.4777 0.0192 -0.0619 21753TIP3 H221834 9.341 0.150 12.462 -2.0794 0.8721 0.7088 21754TIP3 OH221835 7.442 7.087 2.397 -0.2233 -0.2410 -0.2581 21754TIP3 H121836 7.516 7.134 2.437 1.7451 -2.1416 -1.4545 21754TIP3 H221837 7.431 7.009 2.452 -2.5537 0.8111 0.9094 21755TIP3 OH221838 5.252 5.663 1.712 -0.1662 -0.3037 0.9230 21755TIP3 H121839 5.269 5.753 1.685 2.4283 -0.1860 2.5844 21755TIP3 H221840 5.332 5.615 1.688 -0.7000 -1.7223 1.8127 21756TIP3 OH221841 6.982 6.202 12.263 0.1992 0.8086 -0.3865 21756TIP3 H121842 6.892 6.219 12.290 -0.1328 0.4984 -1.2477 21756TIP3 H221843 6.974 6.142 12.189 1.1930 -0.4041 0.4480 21757TIP3 OH221844 8.058 11.950 9.169 0.3626 0.3029 0.1405 21757TIP3 H121845 8.037 11.883 9.103 0.4702 0.2397 0.1702 21757TIP3 H221846 8.076 11.899 9.249 2.5523 0.2120 -0.3498 21758TIP3 OH221847 8.666 6.285 1.619 0.5188 -0.5425 0.1744 21758TIP3 H121848 8.669 6.368 1.571 1.1394 1.0217 2.7105 21758TIP3 H221849 8.594 6.295 1.681 -0.1888 -2.4403 -0.2624 21759TIP3 OH221850 4.705 1.253 4.383 -0.1587 0.1886 -0.1343 21759TIP3 H121851 4.635 1.315 4.362 0.7480 0.7902 -1.5113 21759TIP3 H221852 4.778 1.308 4.413 -0.2549 -0.4365 1.3700 21760TIP3 OH221853 1.490 2.333 3.020 -0.2148 -0.4184 0.3161 21760TIP3 H121854 1.508 2.347 3.113 -0.0354 1.8554 -0.0016 21760TIP3 H221855 1.504 2.240 3.007 3.7241 -0.2310 1.7681 21761TIP3 OH221856 0.427 4.785 10.436 -0.0268 0.0429 -0.0295 21761TIP3 H121857 0.519 4.804 10.457 0.3872 2.3074 -3.0639 21761TIP3 H221858 0.431 4.718 10.368 -0.5999 0.3384 -0.3611 21762TIP3 OH221859 9.872 8.149 1.342 0.3852 -0.1353 -0.0706 21762TIP3 H121860 9.939 8.216 1.327 0.6812 -0.5343 -0.5972 21762TIP3 H221861 9.919 8.076 1.382 -0.1041 0.2990 1.3499 21763TIP3 OH221862 3.533 11.764 9.838 -0.0271 -0.0386 0.2115 21763TIP3 H121863 3.565 11.826 9.904 1.0761 -0.5265 0.1502 21763TIP3 H221864 3.608 11.708 9.818 -0.5901 -0.4647 -0.8208 21764TIP3 OH221865 11.889 0.438 3.380 -0.6908 -0.1839 -0.1819 21764TIP3 H121866 11.830 0.388 3.437 0.6000 -0.3616 1.0425 21764TIP3 H221867 11.940 0.492 3.441 -0.1300 0.5547 -1.2829 21765TIP3 OH221868 8.281 5.393 12.178 0.1587 0.6149 0.4005 21765TIP3 H121869 8.270 5.304 12.145 0.7126 0.0391 1.6937 21765TIP3 H221870 8.300 5.446 12.100 -0.7412 -0.2815 -0.4560 21766TIP3 OH221871 6.804 0.487 4.054 0.0835 -0.1692 -0.0176 21766TIP3 H121872 6.818 0.468 4.147 -0.7966 -1.6587 -0.1552 21766TIP3 H221873 6.751 0.566 4.053 -1.3551 -1.0790 0.8235 21767TIP3 OH221874 4.770 2.211 2.743 0.1152 -0.0472 0.0185 21767TIP3 H121875 4.861 2.229 2.723 -0.2767 -0.1112 -2.0656 21767TIP3 H221876 4.739 2.288 2.790 1.1309 0.1016 0.4670 21768TIP3 OH221877 3.621 5.636 12.844 0.4309 -0.0052 0.0854 21768TIP3 H121878 3.532 5.637 12.808 -0.2160 2.4744 1.5318 21768TIP3 H221879 3.678 5.641 12.767 -0.7012 -0.5806 -0.8166 21769TIP3 OH221880 8.503 10.141 4.222 0.4137 0.1347 0.4912 21769TIP3 H121881 8.436 10.165 4.286 -1.5123 -0.5148 -1.1632 21769TIP3 H221882 8.541 10.225 4.195 -2.0161 0.9416 -0.8184 21770TIP3 OH221883 7.647 0.201 1.965 0.7342 0.5311 0.6791 21770TIP3 H121884 7.632 0.119 2.012 1.1854 -0.0918 -0.2165 21770TIP3 H221885 7.562 0.244 1.961 0.6410 0.4560 1.7924 21771TIP3 OH221886 4.402 10.266 2.026 -0.4968 0.1515 -0.3680 21771TIP3 H121887 4.365 10.340 2.074 -0.4845 -0.3619 0.4622 21771TIP3 H221888 4.332 10.237 1.968 0.3988 2.5622 -2.8429 21772TIP3 OH221889 6.265 10.609 9.236 -0.0647 -0.1521 0.3162 21772TIP3 H121890 6.251 10.516 9.219 0.1854 -0.4023 1.3792 21772TIP3 H221891 6.186 10.651 9.202 -1.8072 -1.1325 2.8045 21773TIP3 OH221892 7.151 8.383 11.656 -0.1225 0.0446 0.0337 21773TIP3 H121893 7.173 8.471 11.687 2.3877 -0.6866 0.5170 21773TIP3 H221894 7.154 8.328 11.734 0.4027 -0.8093 -0.5710 21774TIP3 OH221895 4.237 10.523 0.123 -0.3771 0.4849 -0.0372 21774TIP3 H121896 4.243 10.428 0.114 -0.4724 0.5753 -1.2144 21774TIP3 H221897 4.232 10.538 0.217 -1.1203 -0.7173 0.1367 21775TIP3 OH221898 11.643 0.674 9.181 -0.0980 -0.5421 0.1065 21775TIP3 H121899 11.699 0.748 9.158 -1.8959 0.5887 -0.9650 21775TIP3 H221900 11.703 0.607 9.214 2.0439 0.0641 -2.2075 21776TIP3 OH221901 8.165 8.950 2.736 0.0617 0.1163 -0.6271 21776TIP3 H121902 8.137 8.995 2.657 -1.8295 -0.1334 -0.1526 21776TIP3 H221903 8.197 8.865 2.706 -0.6627 0.0160 -1.1279 21777TIP3 OH221904 10.430 7.453 12.469 -0.1500 -0.5783 0.0628 21777TIP3 H121905 10.364 7.387 12.449 0.2391 -1.5593 1.8782 21777TIP3 H221906 10.513 7.409 12.456 0.1324 -0.1062 0.2449 21778TIP3 OH221907 2.491 6.030 12.962 -0.1507 -0.5429 -0.7148 21778TIP3 H121908 2.480 6.125 12.973 -0.6698 -0.7074 0.3271 21778TIP3 H221909 2.537 6.021 12.879 1.3398 0.7064 -0.0823 21779TIP3 OH221910 9.360 5.135 3.520 0.4218 -0.5049 -0.1547 21779TIP3 H121911 9.349 5.218 3.475 0.0045 -0.7770 -0.5660 21779TIP3 H221912 9.442 5.144 3.569 0.3268 0.1794 -0.1121 21780TIP3 OH221913 8.902 7.739 12.530 -0.1269 -0.5889 -0.5663 21780TIP3 H121914 8.870 7.828 12.515 0.7291 -0.0547 0.6956 21780TIP3 H221915 8.929 7.738 12.622 -1.1465 -2.4776 -0.2514 21781TIP3 OH221916 10.070 1.285 11.528 0.6807 0.5176 -0.1833 21781TIP3 H121917 10.028 1.207 11.492 -0.1935 1.2656 -0.8326 21781TIP3 H221918 10.128 1.316 11.459 -0.1994 1.3512 -0.5647 21782TIP3 OH221919 5.904 0.980 1.774 0.1135 0.7620 0.2814 21782TIP3 H121920 5.878 1.001 1.684 -0.3514 0.9490 0.4561 21782TIP3 H221921 5.900 0.885 1.778 -0.3458 0.7761 0.2419 21783TIP3 OH221922 8.853 6.029 10.043 0.1774 -0.0667 0.2177 21783TIP3 H121923 8.871 6.123 10.044 0.3324 -0.0891 -0.3060 21783TIP3 H221924 8.873 6.002 9.954 -0.5567 -0.4622 0.1634 21784TIP3 OH221925 10.439 0.878 2.692 -0.1549 -0.2333 0.2914 21784TIP3 H121926 10.387 0.860 2.769 -0.0116 1.3679 0.8171 21784TIP3 H221927 10.376 0.894 2.622 -0.2838 -1.6974 0.0594 21785TIP3 OH221928 11.736 0.227 3.156 -0.3558 0.6255 0.0071 21785TIP3 H121929 11.829 0.247 3.165 -0.8232 1.9952 2.4340 21785TIP3 H221930 11.691 0.308 3.178 -2.1617 -0.6855 1.5130 21786TIP3 OH221931 0.371 3.844 10.579 0.7997 0.1788 -0.2268 21786TIP3 H121932 0.416 3.870 10.499 0.9571 -0.8909 -0.4991 21786TIP3 H221933 0.362 3.925 10.629 -0.8571 1.2089 -2.0581 21787TIP3 OH221934 11.535 8.729 10.946 -0.1849 -0.6684 0.0594 21787TIP3 H121935 11.500 8.641 10.961 -0.3426 -0.8571 -1.2698 21787TIP3 H221936 11.458 8.786 10.945 -0.5554 -1.0551 -2.6570 21788TIP3 OH221937 8.020 2.647 9.131 0.0658 0.0418 -0.1044 21788TIP3 H121938 8.094 2.622 9.186 -1.6044 -2.8415 1.0734 21788TIP3 H221939 7.956 2.683 9.192 -0.1294 0.9929 -0.8563 21789TIP3 OH221940 1.607 6.375 1.639 -0.2089 -0.0892 0.1065 21789TIP3 H121941 1.672 6.330 1.584 1.9463 1.9779 0.8019 21789TIP3 H221942 1.655 6.398 1.718 -1.9164 1.2509 0.8018 21790TIP3 OH221943 7.929 1.355 8.118 0.2500 -0.3187 -0.0169 21790TIP3 H121944 7.971 1.431 8.161 0.0995 -0.2083 -0.0658 21790TIP3 H221945 7.994 1.285 8.126 -0.4303 -0.7860 1.9103 21791TIP3 OH221946 3.488 0.349 9.926 0.8581 -0.2823 -0.2840 21791TIP3 H121947 3.485 0.301 9.843 0.1434 1.1525 -1.1384 21791TIP3 H221948 3.581 0.367 9.940 0.8925 0.7458 -1.5919 21792TIP3 OH221949 4.175 5.002 0.782 0.1731 0.2020 0.3221 21792TIP3 H121950 4.086 4.966 0.784 0.3596 -0.2518 0.7109 21792TIP3 H221951 4.179 5.060 0.859 -0.3072 1.5306 -0.6090 21793TIP3 OH221952 1.898 1.673 1.455 0.4501 0.0943 -0.6807 21793TIP3 H121953 1.851 1.750 1.422 -0.4380 -0.3689 -0.5153 21793TIP3 H221954 1.990 1.694 1.440 0.1630 0.6766 -1.7593 21794TIP3 OH221955 5.918 8.892 8.973 0.1994 0.6297 -0.1045 21794TIP3 H121956 5.934 8.835 9.048 -0.1516 -0.6451 -0.9696 21794TIP3 H221957 6.000 8.891 8.923 -0.5393 -1.1488 -1.4075 21795TIP3 OH221958 10.819 10.702 10.891 0.3127 0.2450 0.6756 21795TIP3 H121959 10.856 10.762 10.826 -0.4118 1.5490 1.4297 21795TIP3 H221960 10.726 10.726 10.895 -0.4199 -2.1209 -0.2799 21796TIP3 OH221961 8.388 7.325 2.175 0.4178 -0.0781 -0.4749 21796TIP3 H121962 8.341 7.285 2.248 0.5694 -0.2048 -0.4444 21796TIP3 H221963 8.465 7.269 2.163 -1.0476 -1.7962 -2.6034 21797TIP3 OH221964 8.978 9.041 12.242 -0.1403 0.2395 -0.1331 21797TIP3 H121965 8.998 8.999 12.158 -1.3759 0.7775 -0.7285 21797TIP3 H221966 9.063 9.055 12.283 0.4483 -0.6030 -1.0156 21798TIP3 OH221967 5.473 1.332 11.408 -0.0416 -0.4434 -0.4096 21798TIP3 H121968 5.411 1.271 11.449 0.5752 0.0468 1.3337 21798TIP3 H221969 5.421 1.377 11.340 -1.9449 0.6711 1.6563 21799TIP3 OH221970 4.955 11.022 8.846 0.4897 0.1859 -0.9712 21799TIP3 H121971 5.050 11.024 8.857 0.5560 -0.1657 -1.4187 21799TIP3 H221972 4.942 11.004 8.753 -0.0298 1.9839 -1.2841 21800TIP3 OH221973 9.185 5.354 1.821 -0.1843 -0.4317 -0.1101 21800TIP3 H121974 9.225 5.440 1.805 -1.0882 -0.3096 -2.0702 21800TIP3 H221975 9.150 5.360 1.910 0.8534 0.7671 0.2550 21801TIP3 OH221976 10.788 7.337 4.603 -0.0121 -0.4043 -0.4520 21801TIP3 H121977 10.731 7.408 4.574 2.5137 0.0653 -5.2157 21801TIP3 H221978 10.758 7.260 4.555 2.3895 -0.4425 -2.0562 21802TIP3 OH221979 10.857 9.442 4.373 -0.2837 -0.2312 -0.5309 21802TIP3 H121980 10.873 9.533 4.401 1.9000 -1.1615 1.6366 21802TIP3 H221981 10.768 9.423 4.403 -0.9548 1.3043 -1.4467 21803TIP3 OH221982 8.903 6.757 2.100 -0.2342 0.4436 0.0420 21803TIP3 H121983 8.935 6.690 2.039 -0.0001 0.5238 0.0778 21803TIP3 H221984 8.807 6.750 2.095 -0.2746 1.6108 -1.6495 21804TIP3 OH221985 11.255 1.123 12.314 -0.4058 -0.8439 0.3467 21804TIP3 H121986 11.294 1.115 12.227 -0.5589 -1.6716 0.3397 21804TIP3 H221987 11.317 1.078 12.372 0.0564 0.3261 0.7911 21805TIP3 OH221988 8.912 4.939 0.780 0.4916 0.5324 0.3373 21805TIP3 H121989 8.952 5.021 0.750 -1.3559 2.1032 1.8957 21805TIP3 H221990 8.850 4.916 0.712 -1.7531 2.6209 1.5308 21806TIP3 OH221991 0.068 10.274 11.216 -0.3397 0.4607 -0.0080 21806TIP3 H121992 0.107 10.267 11.303 -1.9396 -0.7280 0.6637 21806TIP3 H221993 0.115 10.210 11.163 -0.0931 0.4147 0.2676 21807TIP3 OH221994 7.506 3.136 1.294 0.3806 0.2673 -0.1109 21807TIP3 H121995 7.587 3.108 1.338 -0.4386 0.3375 1.4749 21807TIP3 H221996 7.500 3.229 1.311 -0.2821 0.1734 0.1857 21808TIP3 OH221997 10.995 1.244 8.654 -0.1312 -0.5249 -0.3844 21808TIP3 H121998 11.043 1.180 8.602 -1.5194 -1.6154 -0.3840 21808TIP3 H221999 11.006 1.215 8.745 -1.7711 -1.5543 -0.4633 21809TIP3 OH222000 7.494 8.708 11.087 -0.1668 0.0251 0.0601 21809TIP3 H122001 7.568 8.657 11.053 0.9926 0.5237 1.7021 21809TIP3 H222002 7.422 8.646 11.092 0.2204 -0.5718 -1.1975 21810TIP3 OH222003 2.774 3.411 11.221 -0.3565 -0.3752 -0.3281 21810TIP3 H122004 2.758 3.366 11.138 1.9482 -1.7646 -0.1289 21810TIP3 H222005 2.733 3.497 11.210 -1.0833 -0.9231 -2.4696 21811TIP3 OH222006 5.529 8.605 12.413 0.5769 -0.3226 0.1418 21811TIP3 H122007 5.570 8.599 12.499 -0.6890 0.2367 0.8179 21811TIP3 H222008 5.589 8.658 12.361 0.7045 0.5038 1.1003 21812TIP3 OH222009 6.310 4.381 0.657 -0.3201 0.7812 0.0833 21812TIP3 H122010 6.263 4.330 0.592 -1.1391 0.6915 0.7293 21812TIP3 H222011 6.274 4.470 0.650 -1.1534 0.5434 1.0929 21813TIP3 OH222012 5.424 2.202 3.155 -0.1863 0.1076 0.2031 21813TIP3 H122013 5.420 2.287 3.110 -0.1130 -0.1722 -0.3462 21813TIP3 H222014 5.371 2.144 3.100 0.8398 -0.5224 -0.1558 21814TIP3 OH222015 3.262 10.745 2.311 -0.0249 0.2615 -0.0689 21814TIP3 H122016 3.177 10.780 2.288 -0.0257 0.7238 0.6204 21814TIP3 H222017 3.248 10.651 2.319 0.0375 0.0145 -2.1937 21815TIP3 OH222018 5.123 10.881 1.218 0.1304 0.2141 0.1427 21815TIP3 H122019 5.036 10.850 1.195 0.8386 -1.1610 -0.8625 21815TIP3 H222020 5.132 10.965 1.173 -0.3333 -0.0958 -0.5308 21816TIP3 OH222021 2.577 9.609 4.611 0.4746 0.0288 -0.2886 21816TIP3 H122022 2.572 9.681 4.548 -0.3453 -0.7675 -1.1763 21816TIP3 H222023 2.501 9.554 4.591 1.4211 -1.4231 -0.0739 21817TIP3 OH222024 4.746 6.436 4.291 0.1953 0.2297 0.2638 21817TIP3 H122025 4.790 6.481 4.363 -1.2836 -0.3812 1.6104 21817TIP3 H222026 4.778 6.480 4.212 1.8447 0.9421 1.2754 21818TIP3 OH222027 8.742 7.033 3.889 0.0733 -0.1871 -0.6108 21818TIP3 H122028 8.688 6.978 3.946 -0.8405 1.7618 0.5099 21818TIP3 H222029 8.771 7.105 3.945 0.2006 1.1412 -2.2914 21819TIP3 OH222030 8.025 4.442 3.167 -0.3831 0.1647 -0.1652 21819TIP3 H122031 8.106 4.492 3.178 -0.1872 -0.4762 1.5634 21819TIP3 H222032 7.962 4.488 3.223 -1.2577 0.6823 -1.5269 21820TIP3 OH222033 9.169 8.990 0.484 -0.5032 -0.7471 -0.4990 21820TIP3 H122034 9.096 9.036 0.525 0.9806 0.8412 0.4746 21820TIP3 H222035 9.207 8.936 0.554 -0.3825 -1.1165 -0.8415 21821TIP3 OH222036 8.871 10.854 12.435 0.3889 -0.3878 0.0789 21821TIP3 H122037 8.813 10.781 12.456 1.7192 -1.1763 1.2273 21821TIP3 H222038 8.816 10.916 12.389 -1.2917 -1.1995 0.8956 21822TIP3 OH222039 6.466 5.680 9.838 0.6560 -0.4069 0.9527 21822TIP3 H122040 6.540 5.653 9.784 -0.0043 -1.2618 0.4588 21822TIP3 H222041 6.425 5.751 9.788 -0.3801 -1.6783 -0.0472 21823TIP3 OH222042 9.151 7.170 12.504 -0.0662 -0.0399 -0.5515 21823TIP3 H122043 9.224 7.226 12.531 0.0157 -0.1989 -0.4412 21823TIP3 H222044 9.076 7.204 12.554 -0.1491 0.3517 -0.9326 21824TIP3 OH222045 6.220 6.746 12.337 -0.2386 0.3938 -0.4985 21824TIP3 H122046 6.180 6.702 12.262 -1.1231 0.7550 -0.2534 21824TIP3 H222047 6.281 6.809 12.299 0.9579 -0.9224 -0.8647 21825TIP3 OH222048 7.258 9.937 1.944 -0.7403 -0.1558 -0.0789 21825TIP3 H122049 7.332 9.965 1.997 -0.9320 0.3397 -0.0707 21825TIP3 H222050 7.287 9.950 1.853 -0.9225 0.3280 -0.0724 21826TIP3 OH222051 3.010 7.245 3.048 0.3484 -0.6448 0.2737 21826TIP3 H122052 2.940 7.210 2.994 0.7017 -1.4700 0.3363 21826TIP3 H222053 3.055 7.168 3.083 0.4868 -0.1353 1.2825 21827TIP3 OH222054 5.146 3.849 11.516 0.4301 0.4798 -0.4997 21827TIP3 H122055 5.111 3.898 11.442 -0.9524 0.6848 0.2470 21827TIP3 H222056 5.179 3.915 11.577 -0.6103 0.4785 0.1019 21828TIP3 OH222057 6.397 10.846 10.668 -0.1162 0.2467 0.2773 21828TIP3 H122058 6.402 10.790 10.591 1.8720 0.7209 0.0127 21828TIP3 H222059 6.313 10.891 10.659 0.0462 0.2673 -1.6051 21829TIP3 OH222060 8.434 1.459 8.928 0.0099 -0.2143 -0.1347 21829TIP3 H122061 8.382 1.420 8.858 -1.3387 1.9138 -0.4218 21829TIP3 H222062 8.524 1.458 8.896 -0.3208 -0.9856 -1.0678 21830TIP3 OH222063 7.474 11.602 2.578 0.2951 -0.1230 0.4314 21830TIP3 H122064 7.552 11.623 2.527 0.9533 -1.0716 1.0155 21830TIP3 H222065 7.415 11.561 2.515 0.4784 0.1083 0.1044 21831TIP3 OH222066 10.145 0.348 1.029 -0.0597 -0.2287 0.1299 21831TIP3 H122067 10.075 0.346 0.964 -0.1241 2.2681 0.0214 21831TIP3 H222068 10.211 0.405 0.991 -0.2179 1.5542 2.2829 21832TIP3 OH222069 9.119 9.990 8.294 -0.0502 0.2271 -0.3100 21832TIP3 H122070 9.110 9.904 8.336 0.1107 1.0812 1.5758 21832TIP3 H222071 9.206 9.988 8.254 0.1578 -0.3202 0.1517 21833TIP3 OH222072 3.398 0.091 11.471 0.6342 -0.0714 -0.1327 21833TIP3 H122073 3.372 0.022 11.411 -0.0760 -0.5536 0.7147 21833TIP3 H222074 3.436 0.045 11.546 -0.8686 0.3611 0.9507 21834TIP3 OH222075 2.724 11.455 10.755 0.1661 0.5117 0.2841 21834TIP3 H122076 2.784 11.454 10.680 2.0640 1.0314 1.7181 21834TIP3 H222077 2.781 11.446 10.831 -1.7347 -0.3626 1.6824 21835TIP3 OH222078 5.279 3.725 3.771 0.2365 -0.4045 -0.0899 21835TIP3 H122079 5.358 3.693 3.728 0.2904 1.5862 -1.6215 21835TIP3 H222080 5.308 3.800 3.823 -0.5852 0.2424 -0.5342 21836TIP3 OH222081 7.893 6.584 4.987 -0.2035 -0.0076 0.4999 21836TIP3 H122082 7.973 6.634 4.998 -0.1057 0.1913 -0.9187 21836TIP3 H222083 7.920 6.493 4.999 0.7305 -0.1453 -2.0046 21837TIP3 OH222084 11.625 3.209 12.613 0.6654 0.1502 -0.6565 21837TIP3 H122085 11.694 3.270 12.586 1.7781 0.3704 2.2798 21837TIP3 H222086 11.669 3.125 12.620 0.1916 -0.0876 -0.4865 21838TIP3 OH222087 5.897 4.572 12.269 0.2413 0.8832 0.1579 21838TIP3 H122088 5.858 4.652 12.234 -1.0597 1.0479 1.8368 21838TIP3 H222089 5.890 4.509 12.198 -0.1762 1.8297 -0.6661 21839TIP3 OH222090 7.307 11.542 3.738 0.3454 -0.3877 0.2407 21839TIP3 H122091 7.348 11.538 3.824 -1.5042 0.1171 1.2057 21839TIP3 H222092 7.370 11.502 3.679 0.8551 -2.6035 2.1551 21840TIP3 OH222093 1.114 1.181 12.143 0.1788 0.2359 1.2470 21840TIP3 H122094 1.056 1.171 12.218 -0.1357 -0.6369 0.8999 21840TIP3 H222095 1.198 1.146 12.172 -0.6241 -2.6222 0.3939 21841TIP3 OH222096 7.808 0.673 10.317 -0.0532 0.1085 0.1617 21841TIP3 H122097 7.829 0.699 10.407 -0.6504 0.4028 0.2269 21841TIP3 H222098 7.715 0.649 10.321 -0.1850 0.4932 -0.4534 21842TIP3 OH222099 7.941 9.204 4.321 0.2970 -0.7840 -0.0207 21842TIP3 H122100 7.975 9.130 4.371 1.5165 -1.0074 -1.1284 21842TIP3 H222101 7.857 9.224 4.362 0.3136 -2.2676 0.7996 21843TIP3 OH222102 4.920 5.798 12.060 0.0377 0.0556 -0.0260 21843TIP3 H122103 4.888 5.847 11.984 -0.3972 -0.4511 -0.1748 21843TIP3 H222104 5.015 5.802 12.052 0.0304 1.4788 0.3557 21844TIP3 OH222105 3.757 1.896 3.060 -0.0991 0.0510 0.6203 21844TIP3 H122106 3.745 1.832 2.990 1.2766 0.7030 -0.2505 21844TIP3 H222107 3.676 1.948 3.059 -0.8159 -1.0206 0.6892 21845TIP3 OH222108 5.978 1.314 10.153 -0.5963 0.1289 -0.1221 21845TIP3 H122109 6.001 1.325 10.245 -1.4852 -0.2684 0.1615 21845TIP3 H222110 6.060 1.324 10.106 -0.4285 2.3909 0.5397 21846TIP3 OH222111 10.593 9.629 8.864 0.1582 -0.1702 0.2905 21846TIP3 H122112 10.505 9.605 8.837 0.0879 0.5321 -0.1304 21846TIP3 H222113 10.612 9.709 8.816 1.5751 -1.0671 -0.7124 21847TIP3 OH222114 11.765 5.410 10.561 -0.2423 0.2737 -0.0424 21847TIP3 H122115 11.852 5.448 10.548 -0.0298 -0.3738 -0.5929 21847TIP3 H222116 11.764 5.334 10.503 -0.5860 -0.6767 1.1829 21848TIP3 OH222117 0.301 10.471 1.898 -0.0053 0.2346 0.0692 21848TIP3 H122118 0.277 10.547 1.845 1.7069 0.3589 -0.5898 21848TIP3 H222119 0.291 10.501 1.988 -1.9362 0.3549 -0.1403 21849TIP3 OH222120 2.251 6.298 9.691 0.4046 0.2504 -0.1064 21849TIP3 H122121 2.165 6.330 9.719 0.9802 0.7287 1.1795 21849TIP3 H222122 2.298 6.281 9.773 1.6316 0.2392 -0.7950 21850TIP3 OH222123 5.847 4.892 8.771 -0.2027 -0.1776 0.2278 21850TIP3 H122124 5.876 4.975 8.733 1.2778 -0.7607 0.0252 21850TIP3 H222125 5.913 4.872 8.838 -2.2132 0.3417 2.5137 21851TIP3 OH222126 0.535 8.533 2.054 0.5876 -0.0359 -0.0821 21851TIP3 H122127 0.455 8.583 2.070 1.6027 1.7888 -0.3987 21851TIP3 H222128 0.570 8.517 2.142 0.0469 -0.5815 0.0430 21852TIP3 OH222129 2.089 10.337 0.209 -0.1240 -0.0308 -0.1918 21852TIP3 H122130 2.141 10.360 0.286 -0.5968 -1.9123 0.7618 21852TIP3 H222131 2.056 10.420 0.176 1.2372 0.9539 0.7939 21853TIP3 OH222132 11.595 5.867 12.579 0.4864 0.3338 -0.3880 21853TIP3 H122133 11.629 5.797 12.634 1.1107 0.9946 0.0857 21853TIP3 H222134 11.654 5.941 12.594 1.6665 0.0747 -3.1763 21854TIP3 OH222135 4.194 3.939 10.293 -0.0165 -0.1532 -1.4229 21854TIP3 H122136 4.227 3.999 10.225 -0.2713 -0.2078 -1.5967 21854TIP3 H222137 4.099 3.943 10.284 -0.1366 1.1528 0.0674 21855TIP3 OH222138 0.729 8.320 3.050 -0.5789 -0.6302 0.0218 21855TIP3 H122139 0.820 8.345 3.034 -0.1295 -1.2798 1.3795 21855TIP3 H222140 0.683 8.346 2.970 0.8426 -0.5769 -0.8271 21856TIP3 OH222141 11.696 7.058 10.716 0.2304 -0.3122 -0.4933 21856TIP3 H122142 11.700 6.981 10.659 1.0038 -0.7082 0.0811 21856TIP3 H222143 11.645 7.029 10.792 1.4159 -0.6121 0.2211 21857TIP3 OH222144 11.295 10.833 0.410 0.4401 -0.4813 0.1910 21857TIP3 H122145 11.354 10.898 0.448 -0.3874 1.3345 -1.4591 21857TIP3 H222146 11.213 10.847 0.456 -0.6683 1.9614 -2.2089 21858TIP3 OH222147 10.173 10.102 9.075 -0.4645 1.0954 0.2874 21858TIP3 H122148 10.250 10.096 9.020 0.7840 -2.8612 2.1053 21858TIP3 H222149 10.202 10.152 9.152 0.6290 -0.9802 1.2888 21859TIP3 OH222150 6.248 11.744 9.289 -0.7554 -0.0820 0.4649 21859TIP3 H122151 6.260 11.836 9.266 0.1265 -0.4050 -0.4205 21859TIP3 H222152 6.253 11.743 9.385 -1.1053 0.8297 0.5045 21860TIP3 OH222153 2.722 5.968 2.634 0.2795 -0.2144 -0.0972 21860TIP3 H122154 2.636 5.938 2.663 0.2322 -1.0254 -1.0240 21860TIP3 H222155 2.777 5.961 2.712 -0.5473 0.6257 0.5970 21861TIP3 OH222156 11.516 4.485 9.768 0.0772 0.7167 0.8932 21861TIP3 H122157 11.570 4.435 9.707 1.6123 0.4541 2.3791 21861TIP3 H222158 11.456 4.420 9.805 -0.1190 0.6550 0.4755 21862TIP3 OH222159 0.464 10.634 0.627 -0.4155 0.2581 -0.1174 21862TIP3 H122160 0.556 10.632 0.602 0.0355 -1.8602 1.4157 21862TIP3 H222161 0.461 10.695 0.701 0.2985 -1.5163 1.4523 21863TIP3 OH222162 0.126 6.595 9.494 -0.1514 0.0094 -0.1773 21863TIP3 H122163 0.175 6.677 9.498 1.2899 -0.8354 0.2614 21863TIP3 H222164 0.193 6.527 9.481 -1.1058 -1.2672 1.2170 21864TIP3 OH222165 9.496 8.991 10.295 -0.6721 0.3228 -0.0484 21864TIP3 H122166 9.454 9.077 10.303 -1.5590 -0.1386 0.3311 21864TIP3 H222167 9.528 8.989 10.205 0.7877 1.6777 0.3893 21865TIP3 OH222168 8.319 9.679 10.325 0.0656 -0.1996 0.1302 21865TIP3 H122169 8.272 9.762 10.337 -1.7270 -1.3754 1.8475 21865TIP3 H222170 8.253 9.611 10.341 1.7292 -1.9650 -0.1072 21866TIP3 OH222171 7.121 6.244 0.920 0.2270 -0.4026 -0.3831 21866TIP3 H122172 7.056 6.309 0.947 1.2453 -0.3425 2.2664 21866TIP3 H222173 7.069 6.167 0.896 -0.8979 0.2710 -0.1758 21867TIP3 OH222174 9.542 11.426 11.910 0.0535 -0.7750 -0.3502 21867TIP3 H122175 9.505 11.493 11.968 0.9705 0.3190 -0.9825 21867TIP3 H222176 9.630 11.458 11.889 -0.3416 -0.9744 -2.5839 21868TIP3 OH222177 8.772 5.902 4.041 -0.0429 -0.1507 -0.0491 21868TIP3 H122178 8.696 5.958 4.057 1.2573 1.3293 1.2593 21868TIP3 H222179 8.847 5.962 4.045 1.1188 -1.2330 -3.0620 21869TIP3 OH222180 3.032 9.344 2.964 0.1209 -0.5844 -0.1391 21869TIP3 H122181 2.960 9.385 3.011 0.3603 0.1987 -0.4384 21869TIP3 H222182 3.056 9.408 2.897 0.6299 -1.1385 -0.4908 21870TIP3 OH222183 8.564 2.525 3.467 0.2536 -0.2321 -0.4677 21870TIP3 H122184 8.571 2.430 3.459 0.6013 -0.3996 1.3350 21870TIP3 H222185 8.513 2.539 3.547 3.4013 1.0493 1.4974 21871TIP3 OH222186 1.185 1.650 9.482 0.2016 0.1876 0.1504 21871TIP3 H122187 1.158 1.651 9.574 -0.0886 0.1300 0.0664 21871TIP3 H222188 1.279 1.634 9.485 0.0191 -0.9340 0.4113 21872TIP3 OH222189 11.093 6.759 11.346 0.1539 0.0843 -0.0187 21872TIP3 H122190 11.000 6.761 11.324 0.2956 -0.2853 -0.6698 21872TIP3 H222191 11.100 6.814 11.424 -0.8100 -0.9101 0.8062 21873TIP3 OH222192 8.930 11.508 2.914 0.1826 -0.2165 -0.3760 21873TIP3 H122193 8.927 11.600 2.888 -2.3260 -0.3000 -0.6152 21873TIP3 H222194 8.851 11.470 2.875 0.3269 -2.1055 1.0572 21874TIP3 OH222195 5.947 6.011 3.038 0.7060 -0.0746 0.1697 21874TIP3 H122196 5.957 5.946 3.107 0.9223 -0.6273 -0.3669 21874TIP3 H222197 6.023 6.069 3.048 1.4502 -0.9349 -0.4136 21875TIP3 OH222198 2.048 7.958 12.244 0.0877 0.0332 -0.5896 21875TIP3 H122199 2.025 7.937 12.335 1.5755 -0.8427 -0.3708 21875TIP3 H222200 2.115 8.026 12.252 -1.4596 1.7048 -1.1552 21876TIP3 OH222201 9.109 1.960 11.010 0.2809 -0.8502 0.2784 21876TIP3 H122202 9.155 1.973 10.928 0.5783 0.9337 0.6857 21876TIP3 H222203 9.076 2.047 11.034 -0.2607 -1.4203 1.7692 21877TIP3 OH222204 11.246 5.632 10.064 -0.4260 -0.4010 -0.3281 21877TIP3 H122205 11.192 5.618 10.141 1.6630 2.1880 1.8118 21877TIP3 H222206 11.185 5.628 9.990 -2.5915 -2.5135 1.4374 21878TIP3 OH222207 11.175 9.576 1.891 0.2405 -0.2354 0.6403 21878TIP3 H122208 11.128 9.493 1.895 -1.8230 0.8144 -0.3674 21878TIP3 H222209 11.216 9.577 1.805 -0.0524 -0.0641 0.5004 21879TIP3 OH222210 6.883 0.411 12.502 0.0762 -0.0001 0.4506 21879TIP3 H122211 6.932 0.467 12.562 -0.7319 0.3831 0.7726 21879TIP3 H222212 6.797 0.453 12.495 0.6351 0.9089 -2.2915 21880TIP3 OH222213 8.749 0.870 0.736 0.2994 0.1041 -0.3502 21880TIP3 H122214 8.829 0.875 0.683 0.3736 0.5238 -0.2044 21880TIP3 H222215 8.684 0.832 0.677 -0.2958 2.8361 -1.6006 21881TIP3 OH222216 5.030 4.132 2.801 0.6184 -0.3118 -0.5955 21881TIP3 H122217 5.005 4.092 2.884 0.6054 0.8901 -0.0015 21881TIP3 H222218 5.009 4.066 2.735 0.2541 -1.1273 0.3154 21882TIP3 OH222219 11.862 4.654 1.626 -0.0088 -0.6875 -0.2589 21882TIP3 H122220 11.897 4.671 1.539 -1.9571 0.5151 -0.8768 21882TIP3 H222221 11.894 4.567 1.648 0.3904 -1.1011 -2.2576 21883TIP3 OH222222 3.855 7.406 1.328 -0.0437 -0.3312 0.3865 21883TIP3 H122223 3.760 7.391 1.328 -0.1094 0.0960 0.1253 21883TIP3 H222224 3.876 7.432 1.239 0.2091 0.3091 0.6303 21884TIP3 OH222225 0.629 8.931 8.113 -0.4206 0.2213 0.2258 21884TIP3 H122226 0.611 8.909 8.204 -1.4438 -1.4812 -0.3568 21884TIP3 H222227 0.572 9.006 8.094 -1.7193 -0.7061 0.4144 21885TIP3 OH222228 6.651 8.285 4.722 0.3155 -1.4551 0.6896 21885TIP3 H122229 6.668 8.376 4.744 2.2902 -1.5171 -0.3002 21885TIP3 H222230 6.558 8.281 4.701 0.6499 0.9141 -1.7245 21886TIP3 OH222231 8.354 9.541 10.823 -0.1579 -0.0572 -0.9055 21886TIP3 H122232 8.374 9.619 10.771 -0.3337 -0.4012 -1.5107 21886TIP3 H222233 8.263 9.553 10.850 0.2907 0.6849 0.3591 21887TIP3 OH222234 1.016 7.417 0.974 0.1920 0.2278 0.1045 21887TIP3 H122235 1.068 7.435 0.896 -1.9113 1.0463 -1.1884 21887TIP3 H222236 0.952 7.488 0.977 -0.1953 -0.1458 2.2214 21888TIP3 OH222237 2.165 1.127 9.986 0.1894 -0.0392 0.7391 21888TIP3 H122238 2.201 1.044 9.955 0.0139 -0.1348 0.7924 21888TIP3 H222239 2.113 1.103 10.063 -1.0768 -0.0844 -0.0962 21889TIP3 OH222240 4.552 9.532 0.363 0.0583 -0.2305 0.1236 21889TIP3 H122241 4.642 9.504 0.379 0.1482 -0.5994 -0.9568 21889TIP3 H222242 4.516 9.467 0.302 -1.5400 -1.1356 1.9280 21890TIP3 OH222243 0.037 1.128 3.249 0.5362 0.3312 -0.8301 21890TIP3 H122244 -0.008 1.090 3.324 2.2359 -0.5662 -0.1964 21890TIP3 H222245 0.039 1.222 3.268 0.5223 0.1714 0.0212 21891TIP3 OH222246 0.420 10.593 0.149 0.0851 0.1788 0.3004 21891TIP3 H122247 0.337 10.548 0.164 0.4413 -0.7536 -0.4616 21891TIP3 H222248 0.468 10.583 0.231 -0.5706 0.7820 0.7667 21892TIP3 OH222249 1.121 1.956 10.516 -0.6178 0.2626 -0.4831 21892TIP3 H122250 1.053 2.021 10.502 -0.8164 -0.3032 -2.5150 21892TIP3 H222251 1.187 1.976 10.449 0.0315 -0.6913 -0.1516 21893TIP3 OH222252 9.234 7.282 9.119 0.0877 -0.3811 -0.2950 21893TIP3 H122253 9.283 7.204 9.144 1.2034 0.9329 1.9157 21893TIP3 H222254 9.276 7.312 9.038 0.0752 -1.6400 -0.8006 21894TIP3 OH222255 3.806 0.727 11.790 0.1582 0.3153 -0.1171 21894TIP3 H122256 3.745 0.711 11.862 1.7768 -1.8023 0.9059 21894TIP3 H222257 3.751 0.735 11.713 -1.4624 -2.7959 0.5392 21895TIP3 OH222258 11.124 8.480 11.556 -0.1921 0.4666 -0.0927 21895TIP3 H122259 11.100 8.497 11.648 -0.4465 1.0226 -0.2561 21895TIP3 H222260 11.192 8.545 11.537 -0.4117 0.6043 -0.4115 21896TIP3 OH222261 11.218 4.944 1.015 0.1735 -0.1678 -0.6004 21896TIP3 H122262 11.128 4.973 1.003 0.0678 0.3709 1.1731 21896TIP3 H222263 11.212 4.865 1.069 0.6450 -1.8693 -2.8879 21897TIP3 OH222264 1.200 9.008 10.465 -0.5409 0.0058 -0.2868 21897TIP3 H122265 1.189 8.941 10.399 -1.0795 0.5295 -0.7406 21897TIP3 H222266 1.242 9.081 10.419 -0.1973 0.0810 0.1364 21898TIP3 OH222267 10.453 5.593 9.721 -0.2666 0.6447 -0.0692 21898TIP3 H122268 10.376 5.585 9.777 0.1849 1.1349 0.6355 21898TIP3 H222269 10.462 5.506 9.681 -1.0469 0.5163 0.0168 21899TIP3 OH222270 8.655 3.084 12.496 0.0033 -0.4331 -0.6733 21899TIP3 H122271 8.661 3.176 12.522 0.9324 -1.4152 3.2099 21899TIP3 H222272 8.563 3.071 12.476 -0.7345 0.7819 1.5643 21900TIP3 OH222273 5.379 11.570 10.017 0.2525 -0.4149 0.2906 21900TIP3 H122274 5.425 11.597 10.096 0.5926 0.5116 -0.2021 21900TIP3 H222275 5.319 11.501 10.046 0.7507 -0.4596 1.2463 21901TIP3 OH222276 8.719 3.022 0.660 -0.1258 -0.7934 0.4293 21901TIP3 H122277 8.801 3.072 0.656 0.1565 -1.3295 -1.6459 21901TIP3 H222278 8.652 3.089 0.673 0.5163 -0.2160 0.8930 21902TIP3 OH222279 0.377 11.175 11.458 0.0600 0.3108 -0.3270 21902TIP3 H122280 0.322 11.114 11.409 -0.7837 -0.3600 1.3750 21902TIP3 H222281 0.460 11.128 11.470 -0.3041 -0.2009 0.2720 21903TIP3 OH222282 2.795 0.113 11.321 0.3451 0.2712 0.1658 21903TIP3 H122283 2.854 0.056 11.371 0.2074 -0.1791 -0.1763 21903TIP3 H222284 2.828 0.109 11.231 -1.0067 -1.0783 -0.2997 21904TIP3 OH222285 4.822 3.670 1.795 -0.1608 -0.9005 0.2201 21904TIP3 H122286 4.865 3.598 1.748 0.1525 -0.5594 -0.0181 21904TIP3 H222287 4.739 3.632 1.825 -0.5158 -1.0472 -0.8806 21905TIP3 OH222288 7.328 5.889 10.948 -0.2396 -0.3292 0.2842 21905TIP3 H122289 7.279 5.900 11.030 0.8053 -2.4883 1.2994 21905TIP3 H222290 7.347 5.795 10.945 2.1773 0.1356 -1.0062 21906TIP3 OH222291 0.096 11.438 2.364 0.0519 0.0623 -0.2489 21906TIP3 H122292 0.005 11.407 2.363 0.5074 -1.4296 0.7133 21906TIP3 H222293 0.116 11.458 2.273 -1.1463 0.1598 -0.5071 21907TIP3 OH222294 2.402 4.868 0.618 0.4200 -0.1841 0.5965 21907TIP3 H122295 2.455 4.842 0.543 -0.0200 0.9633 -0.1418 21907TIP3 H222296 2.323 4.815 0.613 0.7988 -0.7760 0.7981 21908TIP3 OH222297 5.619 6.862 4.269 0.2238 0.1210 0.0478 21908TIP3 H122298 5.658 6.949 4.275 0.4095 -0.0258 0.9936 21908TIP3 H222299 5.623 6.841 4.175 1.6340 0.4662 0.0070 21909TIP3 OH222300 10.056 10.426 2.550 -0.1345 -0.3984 0.1078 21909TIP3 H122301 10.134 10.372 2.550 -0.2501 -0.5932 1.0154 21909TIP3 H222302 10.002 10.392 2.479 0.7168 -0.0828 -0.6946 21910TIP3 OH222303 6.240 9.556 4.172 -0.9194 -0.3174 0.4425 21910TIP3 H122304 6.335 9.566 4.166 -1.0553 0.7285 -0.3073 21910TIP3 H222305 6.226 9.503 4.251 0.3670 -2.1769 -0.5073 21911TIP3 OH222306 5.341 1.582 0.589 0.2644 -0.1804 0.0507 21911TIP3 H122307 5.349 1.494 0.553 2.7958 0.4084 -1.0455 21911TIP3 H222308 5.427 1.600 0.627 0.3617 2.3674 -1.1692 21912TIP3 OH222309 2.477 2.492 0.600 0.2844 -0.3039 -0.1978 21912TIP3 H122310 2.523 2.524 0.678 2.1873 -2.6290 -0.2425 21912TIP3 H222311 2.424 2.567 0.571 -0.3097 0.7415 3.1177 21913TIP3 OH222312 9.229 9.745 9.749 -0.0429 -0.1764 -0.7520 21913TIP3 H122313 9.246 9.654 9.772 -0.2259 0.1392 0.7021 21913TIP3 H222314 9.157 9.740 9.685 -0.3968 -1.0281 -0.3091 21914TIP3 OH222315 8.526 10.029 3.768 0.1345 -0.2797 0.2611 21914TIP3 H122316 8.553 9.938 3.773 0.2104 -0.1938 1.5509 21914TIP3 H222317 8.431 10.027 3.768 0.1355 -0.3608 0.1228 21915TIP3 OH222318 7.446 2.304 0.405 0.6302 0.3068 0.0051 21915TIP3 H122319 7.369 2.350 0.371 0.5788 -0.0091 -0.3063 21915TIP3 H222320 7.446 2.220 0.360 0.1963 -0.3855 1.2565 21916TIP3 OH222321 10.664 3.264 2.638 -0.0493 -0.4012 0.6322 21916TIP3 H122322 10.630 3.276 2.550 1.0039 0.1277 0.2839 21916TIP3 H222323 10.613 3.325 2.692 -0.1115 -0.1028 0.2418 21917TIP3 OH222324 0.060 3.813 4.256 0.4826 -0.3394 0.1135 21917TIP3 H122325 0.038 3.740 4.198 -0.5328 -0.7010 0.9433 21917TIP3 H222326 0.048 3.891 4.202 -1.6193 -0.5923 0.1341 21918TIP3 OH222327 0.900 6.344 10.644 0.0441 -0.5633 -0.1173 21918TIP3 H122328 0.985 6.378 10.669 0.2445 -1.3418 0.2888 21918TIP3 H222329 0.861 6.413 10.590 1.5615 -0.8363 -1.6094 21919TIP3 OH222330 7.190 0.377 12.613 0.4849 0.3115 0.4842 21919TIP3 H122331 7.119 0.435 12.640 -0.8743 -0.6073 -0.8882 21919TIP3 H222332 7.246 0.431 12.558 0.0717 0.7020 0.4438 21920TIP3 OH222333 8.310 5.920 11.653 -0.1725 -0.4914 0.0839 21920TIP3 H122334 8.336 6.008 11.681 2.8601 -1.0689 -0.5779 21920TIP3 H222335 8.226 5.933 11.609 -0.5390 1.8149 1.3153 21921TIP3 OH222336 4.366 1.617 1.461 -0.2855 -0.5760 -1.2592 21921TIP3 H122337 4.408 1.704 1.462 1.3415 -1.3204 -1.7008 21921TIP3 H222338 4.430 1.560 1.418 -1.1342 -2.0982 -0.5699 21922TIP3 OH222339 7.245 1.062 8.460 -0.0434 -0.3769 -0.2858 21922TIP3 H122340 7.338 1.054 8.443 0.3940 0.6064 1.4525 21922TIP3 H222341 7.228 0.997 8.529 -0.9422 -1.4760 -1.4876 21923TIP3 OH222342 10.589 0.933 5.140 0.2946 -0.2208 0.3739 21923TIP3 H122343 10.510 0.888 5.110 -0.8752 1.6326 0.5511 21923TIP3 H222344 10.566 1.026 5.139 1.8236 0.2487 2.3179 21924TIP3 OH222345 7.516 3.991 4.447 -0.7795 0.1324 -0.3717 21924TIP3 H122346 7.454 4.010 4.517 0.3043 -0.8943 0.9383 21924TIP3 H222347 7.526 3.895 4.449 -2.1688 -0.1798 -3.2556 21925TIP3 OH222348 9.879 2.597 9.926 -0.0083 -0.4151 0.3106 21925TIP3 H122349 9.818 2.536 9.967 0.0443 -1.3564 -0.9351 21925TIP3 H222350 9.826 2.643 9.860 0.2397 -0.0120 0.3901 21926TIP3 OH222351 6.950 9.463 11.227 -0.2053 -0.0772 0.0672 21926TIP3 H122352 6.958 9.368 11.222 3.1126 -0.0023 1.0387 21926TIP3 H222353 6.974 9.483 11.318 -0.4254 1.7079 -0.2434 21927TIP3 OH222354 3.129 0.511 0.866 -0.5056 -0.2743 0.0387 21927TIP3 H122355 3.127 0.578 0.797 1.2338 0.4696 0.6662 21927TIP3 H222356 3.176 0.438 0.826 -2.8614 -1.4284 -0.8303 21928TIP3 OH222357 0.415 1.368 12.612 0.1195 0.1821 0.4906 21928TIP3 H122358 0.494 1.369 12.558 0.2351 -0.3083 0.6439 21928TIP3 H222359 0.346 1.336 12.553 -0.4794 2.7382 -0.3052 21929TIP3 OH222360 0.140 8.458 2.228 0.3477 0.4349 0.0160 21929TIP3 H122361 0.051 8.490 2.214 -0.0825 0.3522 2.2607 21929TIP3 H222362 0.156 8.470 2.321 1.7451 -2.0187 0.1658 21930TIP3 OH222363 11.258 1.018 10.298 0.1717 0.1626 0.0209 21930TIP3 H122364 11.191 0.965 10.254 -1.1623 0.6136 1.3962 21930TIP3 H222365 11.313 1.051 10.227 -0.5324 -0.9564 -1.0831 21931TIP3 OH222366 11.838 4.347 2.135 -0.1014 0.0728 -0.6974 21931TIP3 H122367 11.914 4.290 2.120 -0.5197 -0.6785 -0.0737 21931TIP3 H222368 11.783 4.333 2.059 -0.3272 -0.5911 -0.4275 21932TIP3 OH222369 0.516 9.526 0.564 -0.8442 0.4903 -0.2539 21932TIP3 H122370 0.423 9.504 0.566 -0.5177 -1.2839 -2.0723 21932TIP3 H222371 0.555 9.460 0.508 1.7461 0.4514 1.4299 21933TIP3 OH222372 4.493 2.364 1.441 0.3924 0.3195 -0.3724 21933TIP3 H122373 4.570 2.421 1.436 -0.5820 1.6125 -1.1436 21933TIP3 H222374 4.487 2.342 1.534 2.5977 -1.1711 -0.4846 21934TIP3 OH222375 3.757 10.735 0.973 0.2320 -0.0939 0.3651 21934TIP3 H122376 3.662 10.731 0.961 0.0424 2.3767 0.4693 21934TIP3 H222377 3.792 10.668 0.913 -1.4682 0.9490 -1.9480 21935TIP3 OH222378 0.941 7.364 1.306 0.6160 -0.2740 -0.1808 21935TIP3 H122379 0.909 7.399 1.223 1.6357 0.7553 -0.1611 21935TIP3 H222380 0.916 7.431 1.371 -1.0311 -1.4999 0.5340 21936TIP3 OH222381 2.804 10.366 12.505 -0.2826 -0.4406 -0.1969 21936TIP3 H122382 2.754 10.359 12.423 -0.9133 -0.0056 0.1416 21936TIP3 H222383 2.893 10.387 12.477 -1.2325 3.7401 -0.6867 21937TIP3 OH222384 8.323 6.716 9.460 0.4184 0.1728 0.4458 21937TIP3 H122385 8.311 6.809 9.439 -0.7757 -0.0936 -0.1386 21937TIP3 H222386 8.265 6.670 9.399 0.4787 -0.9184 1.1836 21938TIP3 OH222387 9.613 0.187 3.239 0.3981 -0.2659 0.2728 21938TIP3 H122388 9.656 0.216 3.319 1.8485 0.2841 -0.6666 21938TIP3 H222389 9.524 0.166 3.266 0.1645 2.0754 1.6265 21939TIP3 OH222390 3.775 11.574 12.550 -0.0851 -0.3086 0.3319 21939TIP3 H122391 3.745 11.658 12.584 0.9404 -1.0403 3.3743 21939TIP3 H222392 3.867 11.589 12.527 -0.4282 -0.1450 -0.9837 21940TIP3 OH222393 7.565 6.776 12.426 -0.1192 0.3552 0.1696 21940TIP3 H122394 7.569 6.869 12.444 2.5662 0.2629 0.4688 21940TIP3 H222395 7.595 6.734 12.507 2.0418 -0.5419 -1.0170 21941TIP3 OH222396 4.459 6.957 8.494 -0.3253 -0.1703 -0.1873 21941TIP3 H122397 4.548 6.924 8.502 -0.2135 0.1936 0.0896 21941TIP3 H222398 4.428 6.965 8.585 0.0177 1.4728 -0.1756 21942TIP3 OH222399 1.057 0.694 3.644 0.7849 -0.2449 -0.2308 21942TIP3 H122400 1.085 0.719 3.732 -0.5400 -1.7775 0.6713 21942TIP3 H222401 1.013 0.610 3.655 -1.1080 0.3988 -2.0589 21943TIP3 OH222402 1.975 10.683 11.102 0.0082 0.5506 -0.4159 21943TIP3 H122403 2.016 10.661 11.018 -0.0862 -1.7532 0.0868 21943TIP3 H222404 2.001 10.774 11.118 0.9642 0.6808 -2.3772 21944TIP3 OH222405 7.449 11.021 0.936 0.7027 -0.1806 -0.7574 21944TIP3 H122406 7.406 10.970 0.868 3.3273 -0.5994 -2.2427 21944TIP3 H222407 7.452 10.963 1.012 -2.6229 0.4319 0.0100 21945TIP3 OH222408 4.660 9.002 3.161 0.2044 -0.2825 0.5884 21945TIP3 H122409 4.740 8.952 3.143 0.1984 -0.9441 2.2764 21945TIP3 H222410 4.685 9.093 3.140 0.7722 -0.7139 -0.7543 21946TIP3 OH222411 4.443 4.528 1.174 -0.3502 -0.4871 -0.2446 21946TIP3 H122412 4.520 4.514 1.229 -2.3837 -0.8827 2.7141 21946TIP3 H222413 4.437 4.622 1.162 0.6062 -0.4621 -0.5964 21947TIP3 OH222414 3.700 9.968 0.789 -0.0703 -0.4319 0.2623 21947TIP3 H122415 3.705 9.872 0.794 -1.6906 -0.5250 0.7442 21947TIP3 H222416 3.680 9.995 0.878 -2.2641 0.1003 -0.3105 21948TIP3 OH222417 9.752 8.125 2.824 -0.2394 0.8780 -0.5695 21948TIP3 H122418 9.670 8.121 2.874 0.4497 -0.7501 0.5239 21948TIP3 H222419 9.761 8.038 2.787 0.6380 1.2666 -1.3013 21949TIP3 OH222420 0.087 1.781 8.475 -0.1088 -0.8006 0.3279 21949TIP3 H122421 0.017 1.769 8.538 -1.3434 0.2351 -0.7744 21949TIP3 H222422 0.044 1.772 8.390 1.2357 -0.8090 -0.3729 21950TIP3 OH222423 4.936 1.656 0.233 0.4992 0.1086 0.4882 21950TIP3 H122424 4.990 1.709 0.174 -0.9224 0.2451 -0.7661 21950TIP3 H222425 4.997 1.596 0.274 1.9424 1.7615 0.8767 21951TIP3 OH222426 10.425 1.420 3.944 -0.2043 -0.4339 -0.2656 21951TIP3 H122427 10.520 1.420 3.937 -0.2210 1.2575 -1.2454 21951TIP3 H222428 10.406 1.436 4.036 0.4202 -2.0280 0.1613 21952TIP3 OH222429 5.744 11.484 5.072 0.2526 -0.0186 0.1990 21952TIP3 H122430 5.691 11.520 5.143 -1.2401 -2.1514 0.2751 21952TIP3 H222431 5.695 11.407 5.042 0.5245 1.0706 -3.5643 21953TIP3 OH222432 2.647 4.341 4.526 -0.1217 -0.4132 -0.3355 21953TIP3 H122433 2.725 4.300 4.563 -1.1368 -0.1635 2.3117 21953TIP3 H222434 2.598 4.372 4.603 -1.4355 1.9774 -2.0165 21954TIP3 OH222435 1.156 8.835 12.083 0.5025 0.2125 0.1501 21954TIP3 H122436 1.240 8.841 12.130 -0.9279 1.3304 2.7376 21954TIP3 H222437 1.105 8.772 12.134 -1.1928 1.6243 0.2589 21955TIP3 OH222438 6.872 1.261 1.359 0.4298 0.1613 -0.3656 21955TIP3 H122439 6.949 1.207 1.375 -1.5886 -2.1018 2.8810 21955TIP3 H222440 6.821 1.211 1.295 0.4771 0.3754 -0.5730 21956TIP3 OH222441 11.693 4.635 9.977 0.1747 0.3491 0.6623 21956TIP3 H122442 11.700 4.609 9.885 -2.5549 0.3391 0.3936 21956TIP3 H222443 11.668 4.727 9.974 -1.8811 -0.1459 1.2883 21957TIP3 OH222444 11.490 2.659 0.093 0.3978 -0.0108 -0.1782 21957TIP3 H122445 11.494 2.595 0.163 1.0498 0.3873 0.1574 21957TIP3 H222446 11.483 2.607 0.013 1.3252 -0.5249 0.0573 21958TIP3 OH222447 8.048 2.987 2.723 -0.5850 0.2314 -0.2273 21958TIP3 H122448 8.104 3.050 2.677 0.2091 0.2832 0.7578 21958TIP3 H222449 8.042 3.022 2.812 -1.6404 -0.1417 -0.1433 21959TIP3 OH222450 7.880 8.856 8.784 -0.1087 -0.0109 -0.1244 21959TIP3 H122451 7.825 8.932 8.765 1.0367 0.5702 -1.3191 21959TIP3 H222452 7.920 8.834 8.700 2.2487 0.2479 0.8431 21960TIP3 OH222453 9.791 1.550 10.868 -0.0022 0.2527 -0.6733 21960TIP3 H122454 9.859 1.550 10.801 -0.3325 -0.1281 -1.0196 21960TIP3 H222455 9.739 1.629 10.849 -0.3367 -0.0675 -1.1287 21961TIP3 OH222456 6.222 8.793 0.852 -0.9869 -0.1328 0.2856 21961TIP3 H122457 6.226 8.806 0.947 -0.4798 -1.7807 0.5248 21961TIP3 H222458 6.215 8.882 0.816 -1.2013 0.5238 1.8503 21962TIP3 OH222459 3.614 5.873 3.717 0.3787 0.4867 -0.0847 21962TIP3 H122460 3.688 5.829 3.760 1.5760 1.5161 -1.0226 21962TIP3 H222461 3.649 5.900 3.632 -1.1873 0.7299 -0.6705 21963TIP3 OH222462 4.810 2.238 12.747 -0.1576 -0.7124 0.4539 21963TIP3 H122463 4.870 2.282 12.686 0.4983 2.4206 3.0562 21963TIP3 H222464 4.867 2.205 12.816 -1.0047 -2.9886 0.1438 21964TIP3 OH222465 1.912 9.480 12.204 -0.3641 0.0350 0.0525 21964TIP3 H122466 1.891 9.428 12.126 1.9430 0.0209 -0.6350 21964TIP3 H222467 1.899 9.571 12.176 1.5794 0.1068 -0.8238 21965TIP3 OH222468 5.593 5.797 1.142 -0.5655 0.2072 0.2448 21965TIP3 H122469 5.616 5.889 1.145 -1.0242 0.3655 -0.7738 21965TIP3 H222470 5.637 5.763 1.064 -1.9788 0.0277 -0.5036 21966TIP3 OH222471 11.797 2.690 10.494 0.5306 0.5747 -0.3063 21966TIP3 H122472 11.874 2.646 10.458 0.5318 -0.9210 1.3768 21966TIP3 H222473 11.748 2.720 10.418 2.8897 1.7983 -1.4208 21967TIP3 OH222474 3.797 8.683 12.506 0.1041 -0.3955 -0.3315 21967TIP3 H122475 3.819 8.593 12.482 -2.0750 -1.5332 1.5511 21967TIP3 H222476 3.841 8.697 12.590 -0.6084 -0.2043 0.0225 21968TIP3 OH222477 3.300 0.673 4.185 -0.3934 -0.2017 -0.8515 21968TIP3 H122478 3.355 0.686 4.108 1.1104 -1.6349 -0.0700 21968TIP3 H222479 3.337 0.597 4.229 -2.4874 -0.6965 0.2029 21969TIP3 OH222480 1.851 7.927 9.311 -0.5354 0.2192 0.2187 21969TIP3 H122481 1.757 7.926 9.292 -0.1326 -0.5351 -1.9225 21969TIP3 H222482 1.859 7.987 9.386 -2.9667 -1.4905 1.9946 21970TIP3 OH222483 8.035 8.517 11.718 -0.4797 0.6203 0.0502 21970TIP3 H122484 8.014 8.497 11.809 -1.6596 0.9588 -0.1341 21970TIP3 H222485 7.988 8.452 11.667 0.6359 0.0749 -0.3191 21971TIP3 OH222486 9.041 5.414 2.575 -0.0593 -0.6824 -0.4145 21971TIP3 H122487 8.976 5.346 2.587 -1.0241 0.6149 3.3419 21971TIP3 H222488 9.006 5.489 2.624 0.9053 2.6424 -4.2747 21972TIP3 OH222489 6.803 7.629 4.736 0.2822 -0.1213 -0.4135 21972TIP3 H122490 6.897 7.617 4.750 0.0323 0.4032 2.0376 21972TIP3 H222491 6.768 7.540 4.738 0.6274 -0.2649 -0.6081 21973TIP3 OH222492 11.382 6.839 11.266 0.6346 -0.1871 -0.2862 21973TIP3 H122493 11.344 6.927 11.266 0.4944 -0.2442 0.3966 21973TIP3 H222494 11.314 6.783 11.302 0.9459 -0.4821 -0.1477 21974TIP3 OH222495 4.869 6.434 3.857 0.1835 -0.0085 0.1492 21974TIP3 H122496 4.953 6.409 3.819 -0.6966 0.0414 -1.9322 21974TIP3 H222497 4.893 6.478 3.939 2.0887 -1.3076 0.3599 21975TIP3 OH222498 0.514 3.505 2.385 -0.4104 -0.3847 0.1793 21975TIP3 H122499 0.514 3.463 2.299 -0.6678 -0.1100 0.0442 21975TIP3 H222500 0.595 3.476 2.426 -0.4653 -0.8185 -0.0079 21976TIP3 OH222501 3.294 10.325 11.698 -0.3823 -0.0392 -0.6504 21976TIP3 H122502 3.234 10.399 11.702 0.8002 0.9318 -0.5490 21976TIP3 H222503 3.379 10.361 11.722 0.1280 -1.5329 -0.0905 21977TIP3 OH222504 1.210 6.861 9.604 -0.0870 0.0293 -0.2535 21977TIP3 H122505 1.268 6.791 9.576 0.8779 0.1999 1.2127 21977TIP3 H222506 1.156 6.822 9.673 -1.2083 0.0902 -1.0565 21978TIP3 OH222507 11.411 5.829 9.347 0.0413 -0.2998 0.0029 21978TIP3 H122508 11.446 5.914 9.374 -1.5441 0.1301 0.8582 21978TIP3 H222509 11.413 5.831 9.252 3.2724 -0.7645 -0.0608 21979TIP3 OH222510 4.178 1.047 12.619 -0.1545 -0.0008 -0.0433 21979TIP3 H122511 4.267 1.025 12.593 0.9142 0.6072 2.6484 21979TIP3 H222512 4.149 0.972 12.671 -0.3760 0.6503 0.8000 21980TIP3 OH222513 2.659 11.547 8.613 -0.2311 -0.4434 -0.3632 21980TIP3 H122514 2.588 11.508 8.563 -0.1185 -0.4862 -0.4921 21980TIP3 H222515 2.661 11.639 8.586 -0.0474 -0.5094 -0.5814 21981TIP3 OH222516 6.703 8.270 1.569 -0.4057 -0.1802 0.5127 21981TIP3 H122517 6.695 8.365 1.581 -0.1403 -0.3769 2.5539 21981TIP3 H222518 6.613 8.238 1.572 -0.6721 0.1523 -2.0809 21982TIP3 OH222519 0.582 9.324 1.915 -0.1665 0.4948 0.1975 21982TIP3 H122520 0.580 9.345 2.009 -0.2597 -1.1845 0.5948 21982TIP3 H222521 0.650 9.257 1.907 0.1449 0.9360 -1.0235 21983TIP3 OH222522 3.339 6.304 4.057 -0.0704 -0.2188 0.2094 21983TIP3 H122523 3.337 6.376 4.120 0.8640 1.4467 -1.5346 21983TIP3 H222524 3.255 6.311 4.010 0.9033 1.2711 -1.4607 21984TIP3 OH222525 3.160 4.028 9.439 -0.0061 0.4035 -0.2684 21984TIP3 H122526 3.134 4.120 9.427 -0.0213 0.5794 0.9198 21984TIP3 H222527 3.191 4.025 9.530 0.9950 -0.5381 -0.6339 21985TIP3 OH222528 10.633 7.711 11.280 0.3044 -0.1933 -0.5894 21985TIP3 H122529 10.613 7.653 11.206 1.8224 -0.9135 -0.4751 21985TIP3 H222530 10.553 7.712 11.332 -0.8394 0.4218 -2.2890 21986TIP3 OH222531 4.910 11.790 0.346 -0.1381 0.4179 -0.5140 21986TIP3 H122532 4.935 11.840 0.424 0.2563 -0.6405 0.0458 21986TIP3 H222533 4.934 11.700 0.366 -0.4748 0.0552 -1.6770 21987TIP3 OH222534 1.757 2.331 12.510 0.1028 -0.1869 -0.1328 21987TIP3 H122535 1.664 2.346 12.498 0.0977 1.0081 1.2270 21987TIP3 H222536 1.799 2.390 12.447 -0.0370 -0.1230 -0.1672 21988TIP3 OH222537 9.881 4.270 2.021 -0.1654 -0.9832 -0.2901 21988TIP3 H122538 9.939 4.314 2.083 -0.0286 -2.6612 0.8280 21988TIP3 H222539 9.941 4.229 1.957 -0.2709 -0.1359 -0.9562 21989TIP3 OH222540 1.673 7.909 8.643 0.0111 0.2224 0.3938 21989TIP3 H122541 1.648 7.858 8.565 -2.5540 -2.4124 2.7063 21989TIP3 H222542 1.754 7.869 8.673 -0.0719 -0.0976 0.1984 21990TIP3 OH222543 4.492 11.715 10.396 -0.3851 0.2430 -0.0337 21990TIP3 H122544 4.454 11.799 10.371 1.6588 0.8806 -1.2882 21990TIP3 H222545 4.520 11.728 10.487 -0.1123 0.9448 -0.2054 21991TIP3 OH222546 9.818 6.282 0.454 -0.1167 0.1773 0.5944 21991TIP3 H122547 9.913 6.270 0.445 -0.0491 1.5376 -1.0924 21991TIP3 H222548 9.792 6.221 0.523 1.4893 -2.6276 -1.0913 21992TIP3 OH222549 7.758 4.533 12.737 -0.6022 -0.2081 -0.3308 21992TIP3 H122550 7.669 4.505 12.715 -1.0146 2.3838 -2.5237 21992TIP3 H222551 7.746 4.618 12.780 0.8096 0.0595 -0.4234 21993TIP3 OH222552 6.795 7.377 3.240 -0.0314 -0.3011 -0.0249 21993TIP3 H122553 6.795 7.444 3.171 -1.4301 -0.4534 -0.2090 21993TIP3 H222554 6.717 7.397 3.292 -1.0467 -2.3097 -0.6510 21994TIP3 OH222555 11.143 3.376 9.175 0.2781 -0.1765 -0.4030 21994TIP3 H122556 11.138 3.423 9.258 3.4934 0.7691 -0.6049 21994TIP3 H222557 11.192 3.434 9.117 0.2034 -1.7997 -2.2084 21995TIP3 OH222558 0.134 1.784 3.754 -0.2552 -0.4493 0.1710 21995TIP3 H122559 0.133 1.852 3.686 -0.5347 0.7099 1.2905 21995TIP3 H222560 0.088 1.824 3.828 1.1347 -1.1807 1.4925 21996TIP3 OH222561 11.709 2.408 0.627 -0.2165 -0.1823 -0.0432 21996TIP3 H122562 11.678 2.430 0.714 0.6328 -0.1971 0.2728 21996TIP3 H222563 11.681 2.481 0.572 1.7630 1.3131 0.8160 21997TIP3 OH222564 11.048 3.801 11.774 -0.3885 0.2380 0.7674 21997TIP3 H122565 11.140 3.829 11.775 0.1788 -1.2447 -1.4214 21997TIP3 H222566 11.005 3.863 11.715 0.3030 -1.6647 -1.9439 21998TIP3 OH222567 7.947 7.485 11.440 -0.2082 -0.4375 -0.6290 21998TIP3 H122568 8.022 7.534 11.473 -0.0004 -0.6715 -0.7417 21998TIP3 H222569 7.910 7.540 11.372 0.0992 -0.4904 -0.8419 21999TIP3 OH222570 10.590 8.035 8.217 -0.2936 0.1459 0.2945 21999TIP3 H122571 10.683 8.028 8.199 -0.5048 -1.1559 -0.3968 21999TIP3 H222572 10.577 8.126 8.243 1.1715 0.3222 0.4618 22000TIP3 OH222573 2.448 1.871 10.406 -0.3783 0.0537 -0.5409 22000TIP3 H122574 2.454 1.960 10.442 -1.3851 -0.3270 0.6363 22000TIP3 H222575 2.360 1.842 10.429 -0.5157 -0.7957 -2.0335 22001TIP3 OH222576 1.209 3.920 8.346 0.1748 0.0586 -0.3087 22001TIP3 H122577 1.294 3.897 8.308 1.2131 1.2196 1.1706 22001TIP3 H222578 1.167 3.836 8.364 1.1468 -0.5465 -0.7891 22002TIP3 OH222579 8.798 11.193 2.316 0.1115 0.0957 -0.1566 22002TIP3 H122580 8.882 11.237 2.323 -0.8779 2.1427 -0.2772 22002TIP3 H222581 8.744 11.234 2.383 -0.7086 -1.4170 0.1479 22003TIP3 OH222582 4.462 4.645 2.840 0.0871 -0.1210 0.3106 22003TIP3 H122583 4.525 4.642 2.768 0.6147 -2.1655 0.8022 22003TIP3 H222584 4.497 4.711 2.900 0.9494 -0.1478 -0.1516 22004TIP3 OH222585 0.353 8.704 10.600 -0.0688 0.4467 0.2695 22004TIP3 H122586 0.419 8.639 10.572 -0.1143 1.0605 -1.3564 22004TIP3 H222587 0.269 8.664 10.576 -0.1636 0.5787 0.3862 22005TIP3 OH222588 11.074 0.345 2.399 -0.1094 0.2042 1.0084 22005TIP3 H122589 11.096 0.389 2.317 0.2621 -2.1387 -0.2214 22005TIP3 H222590 11.159 0.323 2.438 -0.2953 0.2447 1.4500 22006TIP3 OH222591 0.092 0.822 12.223 -0.1203 -0.1830 -0.6704 22006TIP3 H122592 0.163 0.818 12.158 0.1317 0.3182 -0.4323 22006TIP3 H222593 0.126 0.775 12.299 -0.3913 -0.7143 -0.8696 22007TIP3 OH222594 10.564 9.123 0.152 0.3772 -0.2381 -0.0358 22007TIP3 H122595 10.594 9.203 0.196 0.1623 -0.0151 -0.2875 22007TIP3 H222596 10.617 9.053 0.190 -0.5628 -0.2101 1.3992 22008TIP3 OH222597 2.236 3.349 4.333 0.6882 -0.0217 0.1626 22008TIP3 H122598 2.180 3.287 4.379 0.1941 0.2195 -0.1109 22008TIP3 H222599 2.302 3.374 4.397 -0.0854 0.4352 0.7927 22009TIP3 OH222600 2.492 9.725 8.365 0.5689 -0.3987 -0.1681 22009TIP3 H122601 2.528 9.699 8.281 0.9796 0.3638 -0.2362 22009TIP3 H222602 2.438 9.651 8.392 -0.9852 0.0455 -1.9147 22010TIP3 OH222603 4.507 10.386 3.640 -0.5931 -0.3086 0.5210 22010TIP3 H122604 4.515 10.336 3.721 -0.3331 0.4941 1.0063 22010TIP3 H222605 4.424 10.434 3.648 0.6725 1.8778 1.5723 22011TIP3 OH222606 11.384 11.244 0.045 0.1738 -0.3111 0.3571 22011TIP3 H122607 11.358 11.164 0.091 2.3011 -1.9164 -1.0181 22011TIP3 H222608 11.316 11.256 -0.022 -0.7352 -0.3138 1.2551 22012TIP3 OH222609 11.046 6.464 9.600 0.3750 -0.0078 0.1639 22012TIP3 H122610 11.010 6.405 9.667 -1.5580 -2.1845 -2.4952 22012TIP3 H222611 11.115 6.412 9.558 -1.1501 -0.4374 -2.0239 22013TIP3 OH222612 6.423 7.337 3.008 -0.5904 -0.2146 0.1663 22013TIP3 H122613 6.447 7.317 2.917 0.0963 0.6333 0.1537 22013TIP3 H222614 6.330 7.315 3.013 -0.7245 0.0755 -0.8454 22014TIP3 OH222615 7.266 3.569 10.302 0.3980 -0.5890 -0.8606 22014TIP3 H122616 7.236 3.567 10.211 0.0100 0.3674 -0.7609 22014TIP3 H222617 7.203 3.624 10.347 2.0029 1.0677 -0.5432 22015TIP3 OH222618 9.148 7.379 0.757 0.1355 0.2968 0.0853 22015TIP3 H122619 9.116 7.378 0.848 -0.9486 -0.8210 -0.2856 22015TIP3 H222620 9.091 7.441 0.712 0.3833 0.5098 0.0610 22016TIP3 OH222621 4.129 0.270 11.587 -0.4602 0.4669 -0.2582 22016TIP3 H122622 4.120 0.201 11.521 2.9575 -0.9154 0.5042 22016TIP3 H222623 4.081 0.237 11.663 1.0977 -1.1597 0.0829 22017TIP3 OH222624 5.922 3.415 11.636 0.0444 -0.4141 -0.2079 22017TIP3 H122625 5.872 3.410 11.718 0.9293 -0.4141 0.3393 22017TIP3 H222626 5.920 3.508 11.612 -0.2116 -0.4137 -0.1929 22018TIP3 OH222627 6.431 6.874 12.537 -0.0438 -0.2074 0.3511 22018TIP3 H122628 6.396 6.804 12.482 -0.7619 -0.3015 0.9036 22018TIP3 H222629 6.354 6.911 12.580 0.3124 1.0085 -0.0173 22019TIP3 OH222630 11.005 4.759 1.521 -0.1018 -0.4163 -0.2212 22019TIP3 H122631 11.001 4.798 1.609 -0.8871 -0.4221 -0.2506 22019TIP3 H222632 11.079 4.803 1.479 0.1020 -0.2043 0.3383 22020TIP3 OH222633 10.132 2.402 8.348 -0.8297 0.2273 0.3698 22020TIP3 H122634 10.086 2.483 8.367 -0.9963 0.1384 0.3493 22020TIP3 H222635 10.078 2.334 8.387 0.3683 0.2785 2.2469 22021TIP3 OH222636 2.762 7.556 11.005 0.6314 0.1703 0.1186 22021TIP3 H122637 2.722 7.513 10.929 0.3757 0.4618 0.0837 22021TIP3 H222638 2.728 7.646 11.001 0.8610 0.2685 0.4033 22022TIP3 OH222639 0.485 5.623 3.243 0.3831 -0.5083 -0.2925 22022TIP3 H122640 0.402 5.660 3.272 0.6696 0.4799 -0.6647 22022TIP3 H222641 0.461 5.548 3.189 -0.2169 -0.9801 0.6005 22023TIP3 OH222642 4.288 6.547 2.743 -0.2574 -0.0410 -0.3468 22023TIP3 H122643 4.243 6.609 2.685 1.9941 2.1497 0.1039 22023TIP3 H222644 4.337 6.490 2.683 1.7156 1.9349 -0.7428 22024TIP3 OH222645 9.170 1.169 1.717 -0.0201 0.4515 0.3049 22024TIP3 H122646 9.232 1.243 1.713 -1.1709 1.3952 -2.1212 22024TIP3 H222647 9.107 1.196 1.783 0.3190 1.0272 0.4113 22025TIP3 OH222648 2.114 5.223 8.183 0.3799 0.2560 -0.3778 22025TIP3 H122649 2.048 5.257 8.123 -0.0405 0.6185 0.2806 22025TIP3 H222650 2.162 5.158 8.131 0.6788 1.2697 -1.3997 22026TIP3 OH222651 4.010 8.625 9.860 0.0865 -0.2265 0.2366 22026TIP3 H122652 3.940 8.666 9.911 0.9707 -0.1976 1.4533 22026TIP3 H222653 4.056 8.569 9.922 -0.7098 -2.6532 -1.2629 22027TIP3 OH222654 3.892 9.014 2.745 -0.0666 0.4001 0.2942 22027TIP3 H122655 3.802 9.020 2.713 -0.7426 0.0414 2.0433 22027TIP3 H222656 3.888 8.951 2.817 1.7417 -0.2296 -0.1011 22028TIP3 OH222657 9.728 7.946 12.035 -0.0532 -0.3020 -0.5680 22028TIP3 H122658 9.683 7.872 11.995 -0.1969 0.5429 -2.0298 22028TIP3 H222659 9.708 7.939 12.128 -1.7438 -0.9430 -0.9527 22029TIP3 OH222660 10.052 1.416 1.505 -0.0545 0.1904 -0.8313 22029TIP3 H122661 9.976 1.437 1.560 0.0750 -2.5369 0.5251 22029TIP3 H222662 10.023 1.439 1.416 -2.4835 -0.7081 -0.3581 22030TIP3 OH222663 11.376 4.655 11.569 0.0374 0.1149 -0.4301 22030TIP3 H122664 11.373 4.746 11.600 1.6687 0.4049 -1.0256 22030TIP3 H222665 11.377 4.662 11.474 -2.6858 -0.6867 -0.6026 22031TIP3 OH222666 0.684 2.951 2.767 -0.4085 0.2323 -0.4225 22031TIP3 H122667 0.722 3.028 2.811 0.7163 1.3314 -3.0904 22031TIP3 H222668 0.698 2.968 2.674 0.4052 -3.4901 -1.1318 22032TIP3 OH222669 2.384 8.977 4.691 -0.0941 -0.4285 0.1677 22032TIP3 H122670 2.380 9.067 4.724 -1.4686 -0.3969 -0.0183 22032TIP3 H222671 2.386 8.923 4.771 1.9153 -0.2419 0.2961 22033TIP3 OH222672 7.500 11.179 11.812 -0.3343 0.5521 0.1657 22033TIP3 H122673 7.516 11.262 11.766 -1.2498 -0.0880 -1.3878 22033TIP3 H222674 7.583 11.131 11.803 -0.4104 0.5459 -0.6165 22034TIP3 OH222675 6.745 5.325 2.298 -0.3537 0.1274 0.7506 22034TIP3 H122676 6.835 5.352 2.277 -0.1187 -0.8561 0.4273 22034TIP3 H222677 6.728 5.363 2.384 1.0866 -1.2641 1.7079 22035TIP3 OH222678 5.245 8.455 10.458 0.8342 -0.1765 0.2001 22035TIP3 H122679 5.306 8.474 10.387 -0.6870 -0.3474 -1.2122 22035TIP3 H222680 5.171 8.513 10.443 0.9247 0.5734 2.3162 22036TIP3 OH222681 8.815 1.853 11.151 0.2940 0.4944 -0.0119 22036TIP3 H122682 8.904 1.826 11.127 -0.0265 0.7908 -1.6086 22036TIP3 H222683 8.758 1.809 11.088 -0.7240 0.1811 1.0913 22037TIP3 OH222684 0.521 7.970 3.550 0.5274 0.1209 -0.1253 22037TIP3 H122685 0.482 7.996 3.466 0.6396 -0.6888 -0.4377 22037TIP3 H222686 0.486 7.882 3.566 0.1524 0.4437 0.9086 22038TIP3 OH222687 1.139 9.243 7.538 -0.7019 -0.5021 0.1899 22038TIP3 H122688 1.163 9.150 7.545 0.4426 -0.1945 0.4957 22038TIP3 H222689 1.210 9.290 7.583 -1.5246 0.4934 0.4818 22039TIP3 OH222690 5.102 1.284 9.602 0.3879 0.5317 -0.4075 22039TIP3 H122691 5.071 1.236 9.525 -1.1381 2.0615 -0.8057 22039TIP3 H222692 5.051 1.365 9.602 1.9915 1.6011 0.9442 22040TIP3 OH222693 7.973 2.823 0.479 0.0020 -0.1970 0.2341 22040TIP3 H122694 7.900 2.787 0.531 -0.8336 0.6289 -0.3335 22040TIP3 H222695 7.949 2.915 0.466 1.4560 0.2395 0.5440 22041TIP3 OH222696 5.212 3.550 0.479 -0.4548 0.0051 0.0035 22041TIP3 H122697 5.231 3.466 0.520 -0.8909 0.2610 0.7400 22041TIP3 H222698 5.174 3.527 0.394 -0.8060 -0.5423 0.3049 22042TIP3 OH222699 3.891 4.568 9.382 0.3422 0.2792 -0.8870 22042TIP3 H122700 3.920 4.490 9.429 0.0175 1.3418 1.2016 22042TIP3 H222701 3.958 4.634 9.401 -1.9271 2.0157 1.8982 22043TIP3 OH222702 2.056 2.736 12.648 0.4993 0.2275 -0.2328 22043TIP3 H122703 2.050 2.651 12.605 -0.7456 1.1077 -1.8820 22043TIP3 H222704 2.010 2.724 12.731 0.1080 -0.6317 -0.5668 22044TIP3 OH222705 5.482 0.952 9.991 -0.0437 -0.2743 0.2201 22044TIP3 H122706 5.430 0.872 9.980 0.2433 -0.7167 1.7914 22044TIP3 H222707 5.550 0.945 9.924 -1.1248 -0.4156 -0.8792 22045TIP3 OH222708 3.332 0.969 4.173 0.4434 0.3154 0.2183 22045TIP3 H122709 3.361 0.882 4.145 -0.4985 0.0263 0.1254 22045TIP3 H222710 3.243 0.978 4.139 -0.1041 0.6362 1.6543 22046TIP3 OH222711 1.586 1.052 1.579 0.4193 0.4908 -0.3861 22046TIP3 H122712 1.624 0.964 1.577 1.8915 1.0943 -0.8597 22046TIP3 H222713 1.638 1.099 1.644 -0.1184 1.1072 -0.3954 22047TIP3 OH222714 10.691 3.346 11.845 -0.5386 -0.4247 -0.1793 22047TIP3 H122715 10.782 3.371 11.863 0.0938 -2.7891 0.2760 22047TIP3 H222716 10.648 3.349 11.930 -0.3051 -1.3694 -0.0165 22048TIP3 OH222717 8.658 5.449 0.142 -0.0521 0.5436 -0.2963 22048TIP3 H122718 8.736 5.482 0.188 -1.4210 1.8728 1.2025 22048TIP3 H222719 8.665 5.354 0.151 1.3995 0.6192 -0.2391 22049TIP3 OH222720 4.130 6.182 1.371 -0.5449 -0.2080 -1.0250 22049TIP3 H122721 4.055 6.122 1.372 -1.0289 0.3846 -0.7440 22049TIP3 H222722 4.095 6.263 1.409 0.1828 0.1448 -1.1062 22050TIP3 OH222723 2.997 11.897 3.490 0.0514 -0.9127 -0.3034 22050TIP3 H122724 3.021 11.817 3.537 0.6106 -1.2784 -1.1880 22050TIP3 H222725 3.072 11.916 3.433 -0.0298 0.3022 -0.0417 22051TIP3 OH222726 2.946 4.777 9.115 0.2486 0.0128 0.0267 22051TIP3 H122727 2.903 4.755 9.032 0.5040 -0.3694 -0.0078 22051TIP3 H222728 2.881 4.758 9.182 -0.2481 1.0976 -0.1332 22052TIP3 OH222729 2.959 9.160 1.878 0.2418 -0.5219 -0.7639 22052TIP3 H122730 2.986 9.105 1.951 0.9476 -0.4548 -0.9670 22052TIP3 H222731 2.884 9.209 1.912 -0.0674 -1.2177 -0.4175 22053TIP3 OH222732 5.778 5.744 10.091 -0.5495 0.2240 0.1264 22053TIP3 H122733 5.855 5.736 10.147 0.0725 -0.8964 -0.8406 22053TIP3 H222734 5.712 5.784 10.147 0.1510 -0.5334 1.5585 22054TIP3 OH222735 9.012 2.676 12.843 0.3021 -0.4975 -0.7490 22054TIP3 H122736 8.939 2.646 12.788 -0.4983 1.2645 -0.7230 22054TIP3 H222737 9.056 2.742 12.789 -0.3266 1.0613 0.5741 22055TIP3 OH222738 6.515 9.936 12.413 -0.4194 -0.0799 0.2711 22055TIP3 H122739 6.516 9.845 12.441 -0.7297 -0.4183 -0.7740 22055TIP3 H222740 6.448 9.978 12.468 -0.4447 -0.5379 0.5902 22056TIP3 OH222741 11.917 9.571 1.763 0.4889 -0.2271 -0.1907 22056TIP3 H122742 11.834 9.542 1.801 0.7240 -1.7628 -0.7943 22056TIP3 H222743 11.929 9.660 1.798 -2.2753 0.7666 -1.4437 22057TIP3 OH222744 8.593 3.743 0.163 -0.3367 -0.0200 -0.3760 22057TIP3 H122745 8.527 3.754 0.095 -1.3304 1.3826 0.7612 22057TIP3 H222746 8.580 3.817 0.222 2.4305 0.4586 -0.2295 22058TIP3 OH222747 4.939 1.317 1.776 -0.1902 0.3989 -0.6965 22058TIP3 H122748 4.886 1.296 1.699 -1.6722 -0.7780 0.5851 22058TIP3 H222749 4.916 1.408 1.798 0.5671 0.8984 -1.8323 22059TIP3 OH222750 0.538 1.689 8.442 -0.3442 -0.5975 -0.5592 22059TIP3 H122751 0.474 1.680 8.512 1.2098 -1.5271 0.8426 22059TIP3 H222752 0.535 1.605 8.396 2.7584 -2.5672 2.2804 22060TIP3 OH222753 1.068 11.734 10.226 0.4406 0.2644 0.4431 22060TIP3 H122754 1.088 11.653 10.273 1.6406 -0.3585 -1.0639 22060TIP3 H222755 1.122 11.801 10.269 -0.1174 0.1652 1.3204 22061TIP3 OH222756 5.735 11.258 3.111 0.2861 0.6005 -0.4742 22061TIP3 H122757 5.670 11.315 3.152 0.0744 -0.2932 0.4631 22061TIP3 H222758 5.685 11.184 3.077 0.6620 0.5282 -0.8698 22062TIP3 OH222759 9.300 11.407 4.423 0.4777 0.0741 0.2653 22062TIP3 H122760 9.372 11.393 4.484 -1.1602 -0.9582 2.0759 22062TIP3 H222761 9.229 11.442 4.477 -1.1893 -1.3262 -0.9134 22063TIP3 OH222762 2.607 4.877 9.970 0.5223 0.5729 0.3884 22063TIP3 H122763 2.595 4.964 9.932 2.0049 1.2647 1.4137 22063TIP3 H222764 2.544 4.873 10.042 0.4832 0.8211 0.3684 22064TIP3 OH222765 1.104 11.031 3.738 -0.0536 -0.0955 0.1746 22064TIP3 H122766 1.087 11.124 3.753 0.8175 -0.2155 2.2416 22064TIP3 H222767 1.117 10.995 3.825 -1.3767 -2.3979 -0.4956 22065TIP3 OH222768 8.097 9.705 10.531 0.2488 -0.3483 0.0985 22065TIP3 H122769 8.097 9.640 10.461 -0.8649 0.0203 -0.2636 22065TIP3 H222770 8.026 9.679 10.589 -0.3836 0.6771 -0.1895 22066TIP3 OH222771 8.313 6.304 12.351 0.0199 -0.0531 -0.0243 22066TIP3 H122772 8.324 6.279 12.260 1.8290 -1.5268 0.5298 22066TIP3 H222773 8.328 6.399 12.352 0.7301 -0.1351 -1.1626 22067TIP3 OH222774 9.915 9.973 2.332 -0.7455 0.8121 -0.1022 22067TIP3 H122775 9.853 10.031 2.376 -2.1111 0.7460 -1.8204 22067TIP3 H222776 9.965 10.031 2.275 1.1474 0.9278 1.5487 22068TIP3 OH222777 7.240 3.686 0.669 0.0234 -0.0153 -0.1610 22068TIP3 H122778 7.322 3.703 0.714 0.0937 -0.4646 -0.1162 22068TIP3 H222779 7.217 3.596 0.693 -1.2701 0.6064 1.0552 22069TIP3 OH222780 2.333 6.958 9.177 -0.3001 -0.6356 0.0483 22069TIP3 H122781 2.260 6.922 9.126 0.0985 -0.0439 -0.9704 22069TIP3 H222782 2.326 6.915 9.262 -0.7655 -1.9247 -0.6151 22070TIP3 OH222783 3.012 2.181 4.404 -0.3945 0.1709 -0.2580 22070TIP3 H122784 2.996 2.109 4.344 1.4858 0.5626 -1.3261 22070TIP3 H222785 2.995 2.260 4.352 1.4636 0.5191 -0.4084 22071TIP3 OH222786 1.365 9.672 1.770 0.2600 0.0507 0.1812 22071TIP3 H122787 1.422 9.631 1.705 2.4837 -0.0618 2.0441 22071TIP3 H222788 1.277 9.666 1.733 1.2720 -0.9386 -2.2915 22072TIP3 OH222789 4.830 4.871 9.868 -0.2707 -0.2987 -0.9023 22072TIP3 H122790 4.868 4.786 9.893 2.1884 0.5822 -1.3317 22072TIP3 H222791 4.864 4.932 9.933 0.5824 0.8411 -2.3358 22073TIP3 OH222792 0.644 3.248 1.749 -0.0893 -0.0706 0.3588 22073TIP3 H122793 0.654 3.336 1.785 -0.2054 0.1730 -0.1915 22073TIP3 H222794 0.728 3.228 1.709 -0.5750 0.5007 -1.0345 22074TIP3 OH222795 4.835 9.281 0.690 0.0715 0.2200 -0.2368 22074TIP3 H122796 4.815 9.367 0.727 1.7193 -0.1235 1.5920 22074TIP3 H222797 4.925 9.289 0.658 0.8007 -1.2086 1.3319 22075TIP3 OH222798 9.427 9.321 2.593 -0.3262 -0.2541 0.2581 22075TIP3 H122799 9.422 9.235 2.551 -1.4684 0.8470 -2.0543 22075TIP3 H222800 9.337 9.354 2.589 0.0599 0.9825 1.2678 22076TIP3 OH222801 8.904 4.081 10.924 -0.1684 -0.2385 0.2533 22076TIP3 H122802 8.892 4.046 10.836 -0.1909 -0.3045 0.2833 22076TIP3 H222803 8.920 4.004 10.979 2.6500 -0.0309 -0.1310 22077TIP3 OH222804 1.408 10.466 0.995 -0.0437 -0.3675 0.0548 22077TIP3 H122805 1.406 10.546 0.943 0.5149 -0.5769 -0.2984 22077TIP3 H222806 1.329 10.419 0.970 -0.9567 0.5643 1.0678 22078TIP3 OH222807 11.586 2.490 4.136 0.0765 -0.4038 0.0982 22078TIP3 H122808 11.634 2.566 4.168 -1.0176 -0.4993 2.0952 22078TIP3 H222809 11.581 2.430 4.210 -1.1694 -1.3831 -0.7155 22079TIP3 OH222810 0.320 8.004 0.028 0.1533 0.4539 -0.0632 22079TIP3 H122811 0.228 8.008 0.053 -0.1202 0.1994 -1.0097 22079TIP3 H222812 0.324 8.043 -0.059 0.4125 -2.2452 -1.3859 22080TIP3 OH222813 2.905 8.744 3.079 0.5642 -0.7764 -0.3066 22080TIP3 H122814 2.902 8.799 3.001 -0.0644 0.0720 0.2949 22080TIP3 H222815 2.978 8.684 3.063 -0.6127 -1.8096 -2.3104 22081TIP3 OH222816 10.471 8.867 11.768 0.0532 -0.2019 0.5247 22081TIP3 H122817 10.420 8.800 11.723 0.1490 1.7565 -2.8336 22081TIP3 H222818 10.419 8.947 11.760 0.9316 0.6441 2.4412 22082TIP3 OH222819 1.249 7.108 12.507 0.0584 -0.0938 -0.5658 22082TIP3 H122820 1.222 7.190 12.548 1.7499 0.2255 0.0083 22082TIP3 H222821 1.211 7.040 12.563 0.5020 0.3278 0.2721 22083TIP3 OH222822 10.072 9.751 1.088 -1.2287 0.8267 0.4518 22083TIP3 H122823 10.007 9.739 1.020 -1.2368 0.7293 0.4766 22083TIP3 H222824 10.076 9.846 1.101 -1.1665 0.8507 0.2588 22084TIP3 OH222825 10.013 10.726 10.133 -0.3067 0.1339 0.1659 22084TIP3 H122826 9.936 10.768 10.173 -0.6854 1.1122 -1.5025 22084TIP3 H222827 9.979 10.647 10.092 -0.1377 -0.2399 0.7434 22085TIP3 OH222828 0.478 7.558 3.324 -0.0500 -0.2918 0.6413 22085TIP3 H122829 0.503 7.647 3.299 -2.4301 0.8311 1.9394 22085TIP3 H222830 0.388 7.548 3.293 -0.4026 -1.6218 1.9539 22086TIP3 OH222831 9.859 6.618 4.142 -0.1295 0.3201 0.1645 22086TIP3 H122832 9.804 6.692 4.117 1.7433 1.6788 -0.1895 22086TIP3 H222833 9.870 6.626 4.236 0.9890 1.2078 -0.0221 22087TIP3 OH222834 1.805 3.156 2.755 -0.0206 0.1042 0.0973 22087TIP3 H122835 1.815 3.162 2.850 0.2701 3.0301 -0.0283 22087TIP3 H222836 1.852 3.076 2.731 0.6511 -0.2391 2.3032 22088TIP3 OH222837 11.524 10.621 10.224 0.6495 -0.4623 0.1385 22088TIP3 H122838 11.555 10.590 10.309 1.9935 0.5041 0.0239 22088TIP3 H222839 11.428 10.625 10.234 0.8805 1.5230 2.3040 22089TIP3 OH222840 2.583 0.292 3.675 -0.3024 -0.1090 0.3473 22089TIP3 H122841 2.514 0.251 3.727 -0.4663 -0.5333 -0.1988 22089TIP3 H222842 2.628 0.219 3.634 1.5346 0.0275 1.9627 22090TIP3 OH222843 9.487 5.922 10.498 -0.9816 0.4648 0.3376 22090TIP3 H122844 9.404 5.909 10.544 -2.0111 1.2315 -1.2182 22090TIP3 H222845 9.465 5.981 10.426 1.2030 1.7810 0.6646 22091TIP3 OH222846 7.313 5.560 9.725 0.0963 0.0714 -0.3395 22091TIP3 H122847 7.297 5.654 9.732 0.4331 0.1418 -0.5094 22091TIP3 H222848 7.241 5.520 9.774 -0.8199 0.3633 -1.4013 22092TIP3 OH222849 1.069 0.785 -0.024 0.3437 -0.3269 -0.4897 22092TIP3 H122850 0.985 0.739 -0.018 0.2753 -0.1909 -0.4093 22092TIP3 H222851 1.077 0.831 0.059 1.9807 -2.8841 0.9050 22093TIP3 OH222852 10.746 8.311 8.769 -0.4315 -0.5646 -0.0937 22093TIP3 H122853 10.753 8.391 8.716 1.6884 -0.8661 -0.3659 22093TIP3 H222854 10.669 8.266 8.735 -0.7863 0.6307 -0.9500 22094TIP3 OH222855 1.310 1.321 9.710 0.1837 0.3208 -0.3731 22094TIP3 H122856 1.360 1.246 9.742 -1.2869 -1.0834 -1.2306 22094TIP3 H222857 1.344 1.338 9.622 2.0822 2.2090 0.6056 22095TIP3 OH222858 0.541 8.390 8.237 -0.0588 0.4877 -0.6573 22095TIP3 H122859 0.478 8.362 8.171 0.2437 -0.1740 -0.6687 22095TIP3 H222860 0.496 8.376 8.321 -0.5029 1.4757 -0.7116 22096TIP3 OH222861 3.356 10.970 12.455 0.1251 0.0864 0.1305 22096TIP3 H122862 3.306 11.028 12.397 1.0234 1.0909 0.3310 22096TIP3 H222863 3.431 10.941 12.403 1.1698 1.3344 0.8787 22097TIP3 OH222864 10.880 11.639 8.782 0.2734 0.0980 0.5413 22097TIP3 H122865 10.973 11.659 8.777 0.1792 0.4248 0.0107 22097TIP3 H222866 10.842 11.685 8.708 0.0662 -2.1953 -0.8780 22098TIP3 OH222867 1.514 4.089 9.648 0.0614 0.9467 -0.0732 22098TIP3 H122868 1.575 4.034 9.698 0.5270 -0.3312 -1.9033 22098TIP3 H222869 1.569 4.159 9.613 1.0181 -1.0341 -2.9928 22099TIP3 OH222870 10.380 11.332 9.870 0.4969 -0.8264 0.2088 22099TIP3 H122871 10.339 11.356 9.953 0.1028 -0.1158 -0.1878 22099TIP3 H222872 10.415 11.244 9.885 1.1947 -0.3638 1.4032 22100TIP3 OH222873 9.489 4.214 12.493 -0.4703 0.6248 0.2862 22100TIP3 H122874 9.568 4.161 12.497 -0.4378 0.7137 0.9340 22100TIP3 H222875 9.516 4.300 12.526 -1.1759 0.2273 2.0088 22101TIP3 OH222876 5.418 6.688 4.338 0.4932 -0.2892 0.4291 22101TIP3 H122877 5.383 6.709 4.424 -0.3312 2.3019 -0.4367 22101TIP3 H222878 5.492 6.748 4.326 1.8843 -1.9835 0.0740 22102TIP3 OH222879 1.173 11.931 1.518 -0.3207 0.3871 0.7552 22102TIP3 H122880 1.190 11.838 1.505 0.0501 0.6042 -0.3933 22102TIP3 H222881 1.078 11.936 1.527 -0.4188 -0.0312 0.0780 22103TIP3 OH222882 11.896 4.736 11.451 -0.3249 0.6735 1.1093 22103TIP3 H122883 11.894 4.683 11.531 -0.1005 -0.4404 0.4004 22103TIP3 H222884 11.816 4.711 11.405 1.4102 -1.7013 -0.8568 22104TIP3 OH222885 0.290 8.123 11.078 0.2882 -0.1551 0.2841 22104TIP3 H122886 0.248 8.208 11.077 0.8891 0.1664 0.9378 22104TIP3 H222887 0.346 8.125 11.156 -1.2940 -1.9288 1.5792 22105TIP3 OH222888 4.021 4.500 11.569 -0.6396 -0.3939 -0.2456 22105TIP3 H122889 4.064 4.415 11.559 1.6373 0.2322 2.8982 22105TIP3 H222890 4.071 4.559 11.512 -0.5478 -0.6117 -0.3934 22106TIP3 OH222891 5.148 8.033 0.164 -0.2843 0.5530 -0.6113 22106TIP3 H122892 5.229 8.083 0.168 0.9844 -1.5090 1.2886 22106TIP3 H222893 5.153 7.986 0.081 0.3418 0.6111 -0.6102 22107TIP3 OH222894 3.039 4.459 2.392 0.0636 -0.0093 -0.2702 22107TIP3 H122895 3.041 4.438 2.298 0.1135 0.3011 -0.3397 22107TIP3 H222896 2.954 4.502 2.405 -0.3861 -0.9609 0.0276 22108TIP3 OH222897 2.284 10.557 11.148 -0.1281 -0.0783 -0.2576 22108TIP3 H122898 2.209 10.504 11.118 -1.4204 -0.1538 2.7211 22108TIP3 H222899 2.319 10.508 11.223 -0.5340 2.5282 1.7926 22109TIP3 OH222900 4.045 10.816 3.047 0.5887 0.6762 0.0681 22109TIP3 H122901 4.088 10.733 3.068 2.1752 1.3752 -0.2289 22109TIP3 H222902 4.117 10.874 3.021 -0.1044 2.9923 2.8450 22110TIP3 OH222903 5.103 5.227 12.912 0.2718 0.2844 0.2103 22110TIP3 H122904 5.151 5.197 12.835 1.3459 1.3253 0.4216 22110TIP3 H222905 5.028 5.275 12.877 -0.0317 -0.4498 -0.1537 22111TIP3 OH222906 7.034 0.877 3.168 -0.8450 -0.0729 -0.2644 22111TIP3 H122907 7.009 0.929 3.092 -0.7837 -0.4537 -0.5450 22111TIP3 H222908 6.999 0.926 3.243 -1.9840 -0.3141 -0.6120 22112TIP3 OH222909 4.220 2.967 11.161 -0.0463 0.2836 -0.1803 22112TIP3 H122910 4.295 3.025 11.179 -1.6702 3.2205 -2.0166 22112TIP3 H222911 4.190 2.939 11.247 2.7647 -0.5438 0.6304 22113TIP3 OH222912 4.828 9.333 2.074 -0.5444 -0.2335 -0.1530 22113TIP3 H122913 4.886 9.262 2.103 0.0873 -0.2806 -1.4705 22113TIP3 H222914 4.800 9.376 2.155 0.1759 -1.1137 0.5844 22114TIP3 OH222915 8.932 7.277 10.723 0.0134 -0.1242 -0.2026 22114TIP3 H122916 8.910 7.201 10.669 -1.5342 -0.1466 0.4154 22114TIP3 H222917 8.869 7.274 10.795 1.3515 0.5090 1.0336 22115TIP3 OH222918 1.912 9.276 11.420 -0.2371 -0.2442 -0.3767 22115TIP3 H122919 1.968 9.242 11.489 0.1383 -0.5383 -0.8222 22115TIP3 H222920 1.837 9.217 11.418 -1.1914 0.8586 1.0550 22116TIP3 OH222921 5.568 3.230 9.450 0.3626 0.0475 0.5471 22116TIP3 H122922 5.567 3.180 9.532 0.5368 -1.0807 -0.1236 22116TIP3 H222923 5.476 3.249 9.432 0.2782 -0.2245 0.6907 22117TIP3 OH222924 8.267 11.239 8.586 0.3339 0.2428 0.1311 22117TIP3 H122925 8.362 11.249 8.574 0.0202 2.1883 -1.3768 22117TIP3 H222926 8.237 11.204 8.502 -0.1312 -2.1228 1.2178 22118TIP3 OH222927 6.714 4.601 0.012 0.4739 0.0689 0.2266 22118TIP3 H122928 6.733 4.519 0.058 2.5341 0.6122 0.4650 22118TIP3 H222929 6.636 4.582 -0.039 -1.3602 -0.8624 3.1321 22119TIP3 OH222930 5.630 4.410 9.311 -0.0816 -0.2254 -0.4179 22119TIP3 H122931 5.630 4.330 9.364 1.6278 -0.5304 -0.8165 22119TIP3 H222932 5.606 4.380 9.223 1.2519 -0.4559 -0.7272 22120TIP3 OH222933 5.351 0.816 12.718 -0.2236 0.8725 0.3662 22120TIP3 H122934 5.318 0.804 12.807 0.9070 0.8458 0.7953 22120TIP3 H222935 5.304 0.892 12.684 -1.3968 0.2784 0.6150 22121TIP3 OH222936 5.427 2.522 1.185 0.1316 0.1835 0.1093 22121TIP3 H122937 5.407 2.612 1.161 1.9889 0.5212 -0.2933 22121TIP3 H222938 5.398 2.515 1.276 -1.9416 0.5191 -0.4679 22122TIP3 OH222939 11.696 6.707 8.988 -0.2821 0.1187 0.0596 22122TIP3 H122940 11.676 6.796 8.959 -1.2585 -0.3312 -0.6911 22122TIP3 H222941 11.687 6.653 8.910 -0.1412 -0.7147 0.6015 22123TIP3 OH222942 7.210 11.623 1.175 -0.3805 0.1574 0.5731 22123TIP3 H122943 7.217 11.529 1.192 3.1706 0.1695 -0.0032 22123TIP3 H222944 7.171 11.659 1.254 -1.6340 -1.7243 0.8884 22124TIP3 OH222945 1.831 5.054 11.092 -0.1750 0.4338 -0.2155 22124TIP3 H122946 1.864 4.964 11.088 -0.5148 0.3337 -0.8415 22124TIP3 H222947 1.740 5.046 11.120 -0.0377 0.6314 0.3145 22125TIP3 OH222948 2.526 0.646 10.188 0.3612 0.1835 -0.3798 22125TIP3 H122949 2.522 0.585 10.115 -0.3811 -1.1241 0.7033 22125TIP3 H222950 2.442 0.692 10.185 0.6071 0.6166 -0.7385 22126TIP3 OH222951 8.547 6.050 4.085 0.0660 -0.0358 0.1616 22126TIP3 H122952 8.481 6.091 4.029 -0.5029 1.1969 1.6322 22126TIP3 H222953 8.496 6.007 4.154 0.7294 -1.7690 -0.3825 22127TIP3 OH222954 9.177 2.525 3.536 -0.5465 -0.0765 0.5062 22127TIP3 H122955 9.147 2.603 3.584 -0.9614 0.4251 -0.5471 22127TIP3 H222956 9.097 2.485 3.503 -0.3653 -1.1508 1.2884 22128TIP3 OH222957 2.140 2.291 9.786 -0.1985 0.7662 0.1544 22128TIP3 H122958 2.069 2.347 9.817 -0.6698 -0.1487 0.7440 22128TIP3 H222959 2.147 2.222 9.852 1.6257 1.1508 0.4088 22129TIP3 OH222960 1.103 11.640 8.984 -0.1274 0.0737 -0.0727 22129TIP3 H122961 1.175 11.676 8.932 -0.2991 -0.2751 -0.5618 22129TIP3 H222962 1.136 11.639 9.074 0.0494 1.0141 -0.1189 22130TIP3 OH222963 5.747 8.609 10.618 0.1602 -0.4331 0.1396 22130TIP3 H122964 5.763 8.691 10.665 0.1139 -1.5684 2.2557 22130TIP3 H222965 5.660 8.582 10.645 0.1650 -1.1836 -0.5411 22131TIP3 OH222966 6.694 7.535 11.056 -0.4985 -0.0514 -0.5332 22131TIP3 H122967 6.609 7.579 11.050 -0.7415 -0.5347 -0.6427 22131TIP3 H222968 6.679 7.458 11.110 -0.0872 -0.0435 -0.4000 22132TIP3 OH222969 0.068 7.678 9.058 -0.3618 0.9789 0.3706 22132TIP3 H122970 0.004 7.712 8.995 0.8983 1.5068 -0.6563 22132TIP3 H222971 0.082 7.587 9.031 -1.3784 0.5484 1.2023 22133TIP3 OH222972 1.396 0.900 9.977 -0.3114 -0.8387 0.6916 22133TIP3 H122973 1.324 0.946 10.020 -1.0154 1.3501 -2.4532 22133TIP3 H222974 1.474 0.926 10.025 -0.9408 2.1456 0.2914 22134TIP3 OH222975 7.651 5.688 3.271 0.0522 0.0033 0.1700 22134TIP3 H122976 7.720 5.633 3.236 -0.0122 -0.4722 0.7768 22134TIP3 H222977 7.696 5.752 3.327 0.0532 0.0452 0.1208 22135TIP3 OH222978 10.110 2.869 8.777 0.1116 -0.2112 -0.0302 22135TIP3 H122979 10.061 2.792 8.749 -0.9146 0.1450 0.7142 22135TIP3 H222980 10.083 2.938 8.715 -2.3869 0.6544 1.8389 22136TIP3 OH222981 8.349 5.686 9.215 0.0432 0.2815 -0.0271 22136TIP3 H122982 8.366 5.597 9.185 -2.3186 -0.4389 0.5159 22136TIP3 H222983 8.423 5.707 9.272 1.1980 -0.8805 -1.0290 22137TIP3 OH222984 5.200 1.349 11.821 -0.4446 -0.4603 -0.4238 22137TIP3 H122985 5.154 1.317 11.743 0.5550 -0.0397 -1.2082 22137TIP3 H222986 5.225 1.269 11.868 1.1664 -0.8572 -1.8583 22138TIP3 OH222987 2.072 4.133 1.817 -0.6907 -0.0475 -0.0463 22138TIP3 H122988 2.053 4.204 1.878 -0.6182 0.6121 -0.7855 22138TIP3 H222989 2.166 4.118 1.824 -1.0516 -1.9510 2.1225 22139TIP3 OH222990 7.046 0.225 2.922 0.2938 -0.3369 -0.4571 22139TIP3 H122991 7.031 0.145 2.973 0.3288 1.2928 2.3434 22139TIP3 H222992 6.961 0.270 2.922 1.0169 1.1824 1.0838 22140TIP3 OH222993 9.469 5.053 12.878 0.0039 -1.0657 0.2121 22140TIP3 H122994 9.547 5.105 12.861 -2.2188 2.7155 0.4587 22140TIP3 H222995 9.487 5.009 12.962 2.2148 -1.1847 -0.2816 22141TIP3 OH222996 10.778 7.113 0.296 0.1251 -0.3713 -0.9732 22141TIP3 H122997 10.746 7.112 0.387 0.0171 -0.1357 -1.0066 22141TIP3 H222998 10.846 7.047 0.294 1.3453 0.8039 -0.2727 22142TIP3 OH222999 1.099 10.131 3.469 -0.0852 0.2822 -0.0648 22142TIP3 H123000 1.005 10.131 3.451 0.0989 0.8348 -1.1105 22142TIP3 H223001 1.132 10.210 3.424 0.9822 -0.2847 -0.3112 22143TIP3 OH223002 6.436 9.620 8.156 0.5831 1.2202 -0.6633 22143TIP3 H123003 6.520 9.603 8.115 0.5670 1.0720 -0.6334 22143TIP3 H223004 6.417 9.712 8.134 0.0418 0.8212 -1.9408 22144TIP3 OH223005 2.994 1.735 11.188 0.5978 0.0582 -0.2648 22144TIP3 H123006 3.061 1.697 11.245 0.2502 0.3198 0.3317 22144TIP3 H223007 2.913 1.727 11.239 -0.1846 -1.9050 -1.6629 22145TIP3 OH223008 11.863 4.934 10.824 0.2285 0.3229 -0.2665 22145TIP3 H123009 11.833 5.021 10.799 0.3708 0.3500 -0.3398 22145TIP3 H223010 11.855 4.933 10.920 -2.5469 -0.5762 -0.3996 22146TIP3 OH223011 7.648 6.563 0.335 0.2702 0.0567 -0.0719 22146TIP3 H123012 7.605 6.637 0.293 1.0452 0.5894 0.0484 22146TIP3 H223013 7.668 6.503 0.263 0.0246 0.1650 -0.2304 22147TIP3 OH223014 5.667 6.830 1.650 0.0475 -0.1230 -0.2601 22147TIP3 H123015 5.587 6.792 1.612 -1.0629 1.5607 0.3004 22147TIP3 H223016 5.641 6.917 1.679 2.1745 0.5783 -0.2840 22148TIP3 OH223017 1.137 6.542 9.679 -0.2408 0.1385 0.0870 22148TIP3 H123018 1.197 6.557 9.606 0.1241 0.8391 0.5267 22148TIP3 H223019 1.103 6.628 9.702 0.3570 0.0695 1.3461 22149TIP3 OH223020 11.741 8.097 3.700 0.1479 -0.3698 -0.2969 22149TIP3 H123021 11.682 8.022 3.704 -0.4098 0.0756 0.0801 22149TIP3 H223022 11.766 8.113 3.791 -1.6020 1.3177 -0.0480 22150TIP3 OH223023 8.639 5.619 3.346 0.2652 -0.3298 -1.1175 22150TIP3 H123024 8.587 5.672 3.407 1.5893 -0.0142 -0.1873 22150TIP3 H223025 8.669 5.681 3.280 1.1860 -0.0368 -0.4532 22151TIP3 OH223026 3.811 3.297 11.993 -0.7590 -0.0297 -0.3084 22151TIP3 H123027 3.792 3.379 12.039 0.3172 0.7371 -1.1942 22151TIP3 H223028 3.836 3.236 12.063 0.6851 1.0657 0.1862 22152TIP3 OH223029 7.112 6.404 12.547 0.6003 0.2479 0.1015 22152TIP3 H123030 7.018 6.419 12.553 0.0583 -2.5295 -0.2310 22152TIP3 H223031 7.122 6.344 12.474 2.7165 0.8746 -0.1824 22153TIP3 OH223032 3.130 0.154 12.015 -0.7308 0.0040 -0.0608 22153TIP3 H123033 3.141 0.207 11.936 0.8788 2.1240 1.4547 22153TIP3 H223034 3.185 0.077 11.999 -1.7437 -0.4479 -1.6172 22154TIP3 OH223035 9.199 4.239 8.712 0.1154 0.3937 -0.0163 22154TIP3 H123036 9.200 4.276 8.800 -0.2362 -0.2886 0.2881 22154TIP3 H223037 9.152 4.156 8.722 -0.0942 0.3982 -0.8849 22155TIP3 OH223038 5.286 7.157 2.223 -0.2974 -0.3325 0.5611 22155TIP3 H123039 5.204 7.186 2.262 -0.3681 1.2695 -0.6861 22155TIP3 H223040 5.283 7.062 2.230 -1.0168 -0.2060 2.9467 22156TIP3 OH223041 10.053 9.165 9.085 0.0622 -0.3347 0.0374 22156TIP3 H123042 10.065 9.109 9.009 0.8883 1.0160 -0.8727 22156TIP3 H223043 10.088 9.114 9.158 4.4833 0.2985 -1.2994 22157TIP3 OH223044 7.826 0.060 3.352 0.2169 0.4088 0.0030 22157TIP3 H123045 7.851 0.149 3.325 0.8946 0.4805 0.8226 22157TIP3 H223046 7.819 0.011 3.271 2.6409 0.4985 -0.3197 22158TIP3 OH223047 4.032 3.514 12.611 0.4053 0.6771 -0.5837 22158TIP3 H123048 4.090 3.556 12.675 0.2131 -0.4276 0.3592 22158TIP3 H223049 4.068 3.537 12.526 1.6245 0.8725 -0.0329 22159TIP3 OH223050 5.205 5.343 0.423 -0.1151 0.2393 -0.0554 22159TIP3 H123051 5.227 5.276 0.359 0.0061 1.4044 -1.2789 22159TIP3 H223052 5.112 5.359 0.410 -0.0995 0.4531 0.0898 22160TIP3 OH223053 5.105 2.263 12.632 -0.1181 0.0444 -0.1169 22160TIP3 H123054 5.130 2.343 12.586 0.9088 -0.7180 -0.9441 22160TIP3 H223055 5.178 2.245 12.691 -0.1403 -0.5112 -0.2521 22161TIP3 OH223056 8.515 1.120 8.932 -0.3852 0.5666 -0.2718 22161TIP3 H123057 8.526 1.154 8.843 0.1316 3.5032 0.8120 22161TIP3 H223058 8.593 1.150 8.979 -0.4692 -1.2347 1.1341 22162TIP3 OH223059 6.814 3.875 9.233 0.1884 0.0336 0.3967 22162TIP3 H123060 6.794 3.781 9.237 -0.1144 -0.0327 -1.5799 22162TIP3 H223061 6.887 3.881 9.172 -0.5290 1.1577 -0.3845 22163TIP3 OH223062 2.606 10.248 10.652 0.4047 0.3712 0.0486 22163TIP3 H123063 2.541 10.206 10.708 0.6247 1.4061 1.1354 22163TIP3 H223064 2.599 10.203 10.568 -2.9559 1.6290 -0.4681 22164TIP3 OH223065 0.024 8.845 10.574 0.1102 0.1343 0.1091 22164TIP3 H123066 0.003 8.928 10.530 -0.7262 0.6242 1.3632 22164TIP3 H223067 -0.024 8.849 10.657 1.5096 -0.8047 1.0178 22165TIP3 OH223068 10.937 2.317 10.808 0.0978 -0.3188 -0.2041 22165TIP3 H123069 10.852 2.281 10.781 -0.0986 0.1583 -0.2363 22165TIP3 H223070 10.943 2.298 10.901 0.2668 -0.9622 -0.3385 22166TIP3 OH223071 9.814 8.238 1.664 -0.0280 0.1732 0.0290 22166TIP3 H123072 9.843 8.226 1.754 -1.4355 2.0744 0.8095 22166TIP3 H223073 9.829 8.154 1.622 0.7290 -0.7297 2.0096 22167TIP3 OH223074 10.879 6.736 10.821 0.4778 -1.0747 -0.0372 22167TIP3 H123075 10.803 6.684 10.848 -0.2461 -0.3964 -0.7122 22167TIP3 H223076 10.842 6.814 10.779 1.5288 0.0674 1.0622 22168TIP3 OH223077 8.389 7.141 3.217 -0.4471 0.3561 0.0826 22168TIP3 H123078 8.473 7.101 3.238 -0.8621 0.1848 1.5150 22168TIP3 H223079 8.324 7.077 3.245 -1.0911 1.4294 1.1599 22169TIP3 OH223080 2.081 7.013 8.602 0.3195 0.2332 -0.4416 22169TIP3 H123081 2.036 6.928 8.610 -0.0768 0.5526 0.9447 22169TIP3 H223082 2.032 7.059 8.534 0.6176 -0.6850 -1.3019 22170TIP3 OH223083 11.327 3.089 8.959 -1.4485 -0.0539 -0.1761 22170TIP3 H123084 11.388 3.163 8.959 0.9529 -1.8987 0.0386 22170TIP3 H223085 11.250 3.121 8.911 0.1650 2.0478 -1.5433 22171TIP3 OH223086 7.445 2.702 1.414 0.6170 -0.7791 0.1538 22171TIP3 H123087 7.494 2.783 1.406 -0.8774 0.2225 0.6991 22171TIP3 H223088 7.382 2.718 1.484 -1.9450 -1.1910 -1.8676 22172TIP3 OH223089 6.156 5.119 12.462 -0.2966 -0.6293 0.0578 22172TIP3 H123090 6.198 5.125 12.548 -0.1607 -2.6952 0.1821 22172TIP3 H223091 6.229 5.121 12.399 -0.3543 0.2194 -0.0000 22173TIP3 OH223092 5.223 9.763 10.164 -0.5097 0.1334 0.1011 22173TIP3 H123093 5.174 9.827 10.215 1.8875 -0.5910 3.6933 22173TIP3 H223094 5.156 9.707 10.124 -2.5952 1.2283 1.8717 22174TIP3 OH223095 0.595 0.574 12.658 -0.3334 0.9631 -0.1919 22174TIP3 H123096 0.523 0.534 12.708 -0.2045 0.3315 -0.5060 22174TIP3 H223097 0.673 0.555 12.710 -0.2535 0.6685 -0.4169 22175TIP3 OH223098 1.365 8.682 0.986 -0.1159 0.8429 -0.1520 22175TIP3 H123099 1.288 8.710 1.036 -0.4309 0.8847 -0.6489 22175TIP3 H223100 1.359 8.731 0.903 0.8232 1.3783 0.0774 22176TIP3 OH223101 9.563 9.586 10.830 0.1907 0.0043 0.2684 22176TIP3 H123102 9.533 9.548 10.912 1.0676 0.2811 0.7239 22176TIP3 H223103 9.651 9.552 10.818 0.2346 0.3126 -0.3344 22177TIP3 OH223104 3.621 1.957 1.485 -0.4058 -0.0003 0.4288 22177TIP3 H123105 3.681 1.934 1.414 -2.5752 -1.4697 -1.0217 22177TIP3 H223106 3.607 2.051 1.475 0.1535 0.0006 -0.4097 22178TIP3 OH223107 3.107 1.964 4.557 0.2536 0.3062 0.6000 22178TIP3 H123108 3.192 1.944 4.516 -0.0324 0.5968 -0.1546 22178TIP3 H223109 3.059 2.013 4.490 -0.8066 -0.5086 0.7401 22179TIP3 OH223110 6.320 0.163 9.192 -0.7835 -0.1438 -0.0603 22179TIP3 H123111 6.395 0.221 9.179 -1.0135 0.0278 -0.6604 22179TIP3 H223112 6.245 0.223 9.201 -0.6049 -0.2034 2.6229 22180TIP3 OH223113 7.775 11.457 2.761 -0.6177 0.5266 0.0623 22180TIP3 H123114 7.762 11.451 2.667 -2.0734 1.3869 0.1846 22180TIP3 H223115 7.743 11.544 2.784 0.3243 0.5876 1.2655 22181TIP3 OH223116 10.500 1.885 8.745 -0.0792 -0.1020 -0.0957 22181TIP3 H123117 10.532 1.973 8.765 1.1224 -0.5295 -0.0512 22181TIP3 H223118 10.410 1.884 8.777 -0.4352 1.4125 -0.9519 22182TIP3 OH223119 8.688 3.423 2.421 -0.7745 0.0415 0.3070 22182TIP3 H123120 8.615 3.431 2.359 -0.1671 1.9210 -0.2276 22182TIP3 H223121 8.646 3.414 2.507 -1.6785 1.7786 0.0895 22183TIP3 OH223122 9.413 10.396 1.381 -0.2216 -0.4817 0.4092 22183TIP3 H123123 9.419 10.444 1.298 -0.3306 -1.8729 -0.4478 22183TIP3 H223124 9.475 10.324 1.371 -0.7763 -1.0942 1.2436 22184TIP3 OH223125 5.901 7.413 1.123 -0.5437 0.2990 -0.4249 22184TIP3 H123126 5.849 7.489 1.150 0.3801 0.4563 0.9871 22184TIP3 H223127 5.974 7.411 1.184 0.4828 -0.6169 -1.6388 22185TIP3 OH223128 10.029 6.981 8.742 -0.2988 0.4354 0.0988 22185TIP3 H123129 9.935 6.976 8.726 -0.5371 2.8800 0.3830 22185TIP3 H223130 10.044 6.928 8.820 -1.5250 0.4470 0.3469 22186TIP3 OH223131 0.719 10.008 4.240 -0.3379 -0.0856 0.2988 22186TIP3 H123132 0.647 10.002 4.302 0.5424 -1.2116 1.2594 22186TIP3 H223133 0.797 10.019 4.295 0.2600 0.9636 -0.7091 22187TIP3 OH223134 10.006 9.041 0.619 0.0404 0.2690 0.3674 22187TIP3 H123135 10.086 9.093 0.619 1.0402 -1.1825 0.4392 22187TIP3 H223136 10.029 8.962 0.669 -1.2227 -0.4785 -0.1786 22188TIP3 OH223137 5.238 8.608 11.167 0.2574 -0.4924 0.1414 22188TIP3 H123138 5.250 8.515 11.148 0.7515 -0.2277 -0.8936 22188TIP3 H223139 5.236 8.651 11.081 0.4087 0.4979 0.6105 22189TIP3 OH223140 10.689 0.874 9.581 -0.1131 0.7242 -0.2083 22189TIP3 H123141 10.718 0.844 9.667 0.7325 -1.4390 -1.1956 22189TIP3 H223142 10.601 0.910 9.597 0.6603 1.9044 1.7931 22190TIP3 OH223143 2.930 5.709 9.530 0.4140 -0.2401 -0.2887 22190TIP3 H123144 2.920 5.615 9.545 -0.8137 0.1289 1.6044 22190TIP3 H223145 3.021 5.720 9.503 1.1068 -1.8023 1.2340 22191TIP3 OH223146 9.190 8.339 8.794 0.0714 0.0525 0.4105 22191TIP3 H123147 9.190 8.432 8.774 0.1505 -0.1255 -0.4552 22191TIP3 H223148 9.181 8.296 8.709 -0.4304 -0.7208 0.8447 22192TIP3 OH223149 2.699 5.438 9.433 0.5493 0.7571 -0.3397 22192TIP3 H123150 2.630 5.438 9.367 -2.3189 -0.8607 2.3768 22192TIP3 H223151 2.672 5.507 9.495 0.9191 -0.3893 1.1511 22193TIP3 OH223152 5.232 11.325 4.129 -0.0521 0.0764 -0.0083 22193TIP3 H123153 5.217 11.306 4.222 0.7883 -1.2515 -0.1079 22193TIP3 H223154 5.326 11.341 4.123 0.0769 -0.8430 -0.7574 22194TIP3 OH223155 0.954 0.759 9.552 0.0106 -0.9981 0.2480 22194TIP3 H123156 1.007 0.800 9.621 -0.2045 -0.5328 0.1405 22194TIP3 H223157 0.874 0.812 9.549 0.5796 -0.1869 -1.2892 22195TIP3 OH223158 0.923 11.553 0.699 0.1900 -0.4286 0.0554 22195TIP3 H123159 0.947 11.477 0.751 0.3031 -0.6251 -0.2802 22195TIP3 H223160 0.935 11.525 0.608 2.4430 0.6951 -0.0678 22196TIP3 OH223161 1.824 1.581 4.972 0.3262 0.5563 0.0617 22196TIP3 H123162 1.850 1.640 4.902 0.6021 0.4993 0.1151 22196TIP3 H223163 1.885 1.508 4.967 0.7448 0.8476 0.7501 22197TIP3 OH223164 2.115 5.998 1.001 0.1360 -0.9089 -0.3074 22197TIP3 H123165 2.033 5.956 1.026 -0.3876 -0.8439 -1.7839 22197TIP3 H223166 2.113 6.083 1.044 -0.6844 -0.8258 -0.4975 22198TIP3 OH223167 10.909 6.632 2.236 -0.2513 -0.0871 0.0463 22198TIP3 H123168 10.951 6.576 2.171 -0.7803 -0.2164 -0.1882 22198TIP3 H223169 10.859 6.695 2.184 -1.8237 -1.0507 0.3193 22199TIP3 OH223170 8.848 10.201 2.991 0.1993 -0.5401 -0.1909 22199TIP3 H123171 8.805 10.129 2.944 -0.1332 -0.4164 -0.0801 22199TIP3 H223172 8.786 10.274 2.986 0.0429 -0.6010 0.6458 22200TIP3 OH223173 4.530 0.136 11.820 0.8018 0.0161 0.3387 22200TIP3 H123174 4.600 0.091 11.867 2.2551 0.7658 -1.0131 22200TIP3 H223175 4.510 0.213 11.874 0.7867 -0.3634 0.8821 22201TIP3 OH223176 6.688 5.468 0.717 -0.5287 0.1815 0.6175 22201TIP3 H123177 6.696 5.438 0.627 0.4149 2.9864 -0.3573 22201TIP3 H223178 6.732 5.401 0.769 0.2685 -0.7657 -1.1923 22202TIP3 OH223179 2.658 3.684 9.599 -0.0278 -0.0225 0.3109 22202TIP3 H123180 2.644 3.771 9.636 0.4896 0.2185 -0.0407 22202TIP3 H223181 2.572 3.658 9.566 -0.7547 -0.7101 2.6219 22203TIP3 OH223182 10.503 5.163 10.198 0.0811 -0.6884 0.0628 22203TIP3 H123183 10.584 5.192 10.240 0.6422 2.0870 -2.5910 22203TIP3 H223184 10.449 5.241 10.192 -0.5845 -1.2687 -2.8273 22204TIP3 OH223185 1.136 11.591 9.806 -0.1016 -0.1312 -0.3665 22204TIP3 H123186 1.212 11.638 9.771 0.8041 -1.1355 0.1930 22204TIP3 H223187 1.162 11.567 9.895 -0.6675 -1.3914 -0.5255 22205TIP3 OH223188 3.436 4.919 1.260 -0.4160 0.1246 0.0616 22205TIP3 H123189 3.417 4.881 1.174 -2.6388 1.7311 -0.2356 22205TIP3 H223190 3.478 5.003 1.241 -0.4783 0.2741 0.5692 22206TIP3 OH223191 8.794 4.046 12.737 -0.4216 0.2781 0.2755 22206TIP3 H123192 8.861 3.993 12.694 -0.6593 -0.4694 0.7856 22206TIP3 H223193 8.722 4.050 12.674 -0.2257 0.3520 0.0597 22207TIP3 OH223194 11.295 11.271 9.815 -0.4250 -0.3920 0.5983 22207TIP3 H123195 11.349 11.220 9.755 -1.8736 -0.5393 -0.6409 22207TIP3 H223196 11.350 11.344 9.842 0.1799 -0.1785 -1.1336 22208TIP3 OH223197 10.370 1.066 9.141 0.0236 0.2847 -0.0921 22208TIP3 H123198 10.300 1.123 9.110 -2.1692 -1.5538 1.1336 22208TIP3 H223199 10.428 1.124 9.191 -1.4424 1.6331 0.1030 22209TIP3 OH223200 9.645 11.551 2.902 0.3297 0.1317 -0.4445 22209TIP3 H123201 9.609 11.632 2.867 0.4468 0.6372 0.5568 22209TIP3 H223202 9.583 11.483 2.875 -0.4732 0.7464 -0.1789 22210TIP3 OH223203 10.378 3.815 10.342 -0.4167 0.2085 0.4146 22210TIP3 H123204 10.319 3.813 10.417 -1.3237 -0.0642 -0.2985 22210TIP3 H223205 10.328 3.859 10.273 0.3798 0.3878 -0.0592 22211TIP3 OH223206 5.435 1.119 9.683 -0.3842 -0.3229 -0.0527 22211TIP3 H123207 5.502 1.052 9.672 -0.7455 -0.6325 -0.3953 22211TIP3 H223208 5.355 1.071 9.704 -0.7949 -0.0537 -0.9389 22212TIP3 OH223209 4.177 11.910 4.937 -0.1061 -0.4288 0.0649 22212TIP3 H123210 4.148 11.823 4.963 0.3487 -0.1702 1.5094 22212TIP3 H223211 4.172 11.909 4.841 -1.0393 -1.7016 0.0999 22213TIP3 OH223212 6.302 3.378 0.738 0.4585 -0.1686 -0.1780 22213TIP3 H123213 6.288 3.388 0.832 1.1402 -2.0682 0.1649 22213TIP3 H223214 6.259 3.455 0.699 2.4138 2.1192 1.8239 22214TIP3 OH223215 4.314 3.948 3.454 0.4267 0.4821 0.1454 22214TIP3 H123216 4.360 3.889 3.394 0.4726 0.6206 0.0447 22214TIP3 H223217 4.294 3.893 3.530 -1.2927 -0.1988 -0.7461 22215TIP3 OH223218 2.790 3.211 2.123 0.3389 -0.1647 0.3113 22215TIP3 H123219 2.782 3.115 2.126 -1.6672 -0.0822 -0.6236 22215TIP3 H223220 2.747 3.235 2.041 0.1753 1.5915 0.8888 22216TIP3 OH223221 6.362 7.548 1.106 0.4357 0.1761 0.6438 22216TIP3 H123222 6.345 7.629 1.058 1.6912 -0.1099 -0.3338 22216TIP3 H223223 6.456 7.550 1.124 0.4196 -0.8995 0.9117 22217TIP3 OH223224 3.041 0.728 4.121 -0.2533 0.3300 -0.1937 22217TIP3 H123225 3.113 0.678 4.161 0.7076 0.3268 -1.8209 22217TIP3 H223226 3.082 0.774 4.048 -2.1870 -0.8733 -2.1491 22218TIP3 OH223227 5.756 2.138 4.007 0.1863 -0.3695 -0.2604 22218TIP3 H123228 5.685 2.179 3.957 -0.0291 -0.9434 -0.4376 22218TIP3 H223229 5.836 2.164 3.962 -0.0671 -1.9578 -1.7499 22219TIP3 OH223230 11.852 5.755 1.108 0.0029 0.0556 -0.6750 22219TIP3 H123231 11.937 5.717 1.126 -0.3986 -0.5077 0.1095 22219TIP3 H223232 11.804 5.687 1.060 0.1914 0.5995 -1.6657 22220TIP3 OH223233 3.446 4.643 4.066 -0.0137 0.1930 -0.3284 22220TIP3 H123234 3.463 4.731 4.033 0.9424 -0.2028 -0.9435 22220TIP3 H223235 3.491 4.641 4.151 3.2932 -0.8242 -1.9161 22221TIP3 OH223236 8.577 8.745 11.590 -0.0410 0.3733 0.0268 22221TIP3 H123237 8.492 8.731 11.631 -0.7646 2.8292 -0.4162 22221TIP3 H223238 8.609 8.827 11.628 1.1108 0.6226 -1.3560 22222TIP3 OH223239 4.418 8.916 11.769 -0.2305 0.7881 0.3307 22222TIP3 H123240 4.385 8.986 11.713 1.7970 0.7290 -1.0483 22222TIP3 H223241 4.432 8.957 11.854 -2.0705 1.2213 0.4654 22223TIP3 OH223242 0.502 11.610 3.536 -0.5763 0.1290 0.0955 22223TIP3 H123243 0.579 11.582 3.487 0.6148 2.4965 0.4210 22223TIP3 H223244 0.452 11.663 3.474 -1.5591 -0.7701 0.1071 22224TIP3 OH223245 4.607 1.792 2.996 0.1203 -0.2865 0.1477 22224TIP3 H123246 4.524 1.816 3.039 0.2499 0.4694 -0.0032 22224TIP3 H223247 4.603 1.836 2.911 -0.0419 -1.5984 -0.5507 22225TIP3 OH223248 3.767 5.281 9.962 -0.1992 0.3074 -0.1928 22225TIP3 H123249 3.801 5.248 9.879 -0.8256 0.4491 -0.5087 22225TIP3 H223250 3.816 5.233 10.029 -0.5150 -0.6800 -0.6476 22226TIP3 OH223251 2.947 3.010 3.480 0.1511 0.2513 0.3589 22226TIP3 H123252 2.987 3.088 3.441 0.9385 0.3215 1.2720 22226TIP3 H223253 3.006 2.939 3.457 0.5537 0.2738 1.2960 22227TIP3 OH223254 3.870 9.215 1.644 -0.1169 -0.5779 -0.7031 22227TIP3 H123255 3.873 9.142 1.705 -0.0162 0.3525 0.4406 22227TIP3 H223256 3.780 9.245 1.646 0.4418 1.2604 1.2684 22228TIP3 OH223257 11.369 0.819 1.083 0.3588 0.0631 0.1250 22228TIP3 H123258 11.298 0.868 1.042 0.1769 0.9596 1.4452 22228TIP3 H223259 11.417 0.781 1.010 -1.9640 -1.2944 -0.7831 22229TIP3 OH223260 8.252 7.126 12.136 0.0519 -0.1327 0.3501 22229TIP3 H123261 8.243 7.054 12.074 -0.9345 -0.5676 0.9769 22229TIP3 H223262 8.338 7.112 12.177 -0.4599 -1.4302 1.0362 22230TIP3 OH223263 5.647 8.561 1.629 0.2673 -0.1578 -0.2249 22230TIP3 H123264 5.690 8.554 1.714 -0.2192 1.9924 0.2403 22230TIP3 H223265 5.577 8.495 1.633 2.1007 -2.2357 -0.2199 22231TIP3 OH223266 8.662 5.047 10.978 0.6841 -0.2998 -0.3491 22231TIP3 H123267 8.661 4.985 10.905 -0.5154 -0.8082 0.0926 22231TIP3 H223268 8.613 5.123 10.945 0.4611 -0.3792 -0.1984 22232TIP3 OH223269 10.938 1.722 2.217 -0.3732 0.7060 -0.5270 22232TIP3 H123270 11.026 1.714 2.254 -1.2457 0.1023 1.5608 22232TIP3 H223271 10.943 1.799 2.159 1.5584 0.5492 -0.6324 22233TIP3 OH223272 0.830 1.056 12.632 0.1542 0.4389 -0.2971 22233TIP3 H123273 0.760 1.002 12.594 2.5371 -2.0022 -1.5304 22233TIP3 H223274 0.822 1.043 12.726 -1.1288 0.3840 -0.3907 22234TIP3 OH223275 11.082 3.705 2.340 0.1237 -0.6330 -0.2798 22234TIP3 H123276 11.126 3.654 2.273 0.6473 1.3171 -1.5017 22234TIP3 H223277 11.145 3.774 2.363 -1.0081 0.2224 0.3725 22235TIP3 OH223278 9.446 1.254 10.987 -0.0134 0.0825 0.0452 22235TIP3 H123279 9.376 1.267 10.923 0.2077 0.1218 -0.1891 22235TIP3 H223280 9.400 1.240 11.070 -0.3285 -0.7573 -0.2567 22236TIP3 OH223281 5.989 1.570 9.361 -0.0483 -0.2943 -0.1236 22236TIP3 H123282 5.950 1.584 9.275 -2.2630 0.1794 0.8698 22236TIP3 H223283 5.943 1.632 9.419 1.4403 -0.5184 1.3864 22237TIP3 OH223284 11.103 0.964 3.922 0.2413 0.0973 0.4908 22237TIP3 H123285 11.114 0.874 3.953 0.6631 0.5404 1.7318 22237TIP3 H223286 11.158 0.970 3.844 2.3649 -0.0398 1.8917 22238TIP3 OH223287 6.022 2.094 3.054 0.4324 0.0895 0.1576 22238TIP3 H123288 5.998 2.168 3.110 0.7538 1.8178 -1.8679 22238TIP3 H223289 6.069 2.134 2.980 0.0715 -2.0731 -1.3354 22239TIP3 OH223290 9.176 5.501 12.821 -0.4521 0.0321 0.6510 22239TIP3 H123291 9.141 5.477 12.736 -1.2274 -0.4897 1.1063 22239TIP3 H223292 9.269 5.476 12.818 -0.7961 -1.2655 0.4474 22240TIP3 OH223293 1.710 7.798 11.764 -0.3795 0.1703 0.4022 22240TIP3 H123294 1.616 7.778 11.757 -0.4173 0.5912 -0.4240 22240TIP3 H223295 1.728 7.795 11.858 -1.1931 -0.0525 0.5590 22241TIP3 OH223296 1.191 3.581 11.968 -0.5760 0.6609 0.1979 22241TIP3 H123297 1.261 3.597 11.905 -1.0138 0.9804 -0.2139 22241TIP3 H223298 1.120 3.640 11.941 -1.0462 0.2594 0.5375 22242TIP3 OH223299 1.393 10.629 8.328 0.4490 0.0380 -0.0717 22242TIP3 H123300 1.434 10.715 8.323 -1.1231 0.8595 0.7995 22242TIP3 H223301 1.326 10.630 8.259 1.4843 -1.1213 -1.1628 22243TIP3 OH223302 0.585 11.821 1.144 0.1475 -0.7404 0.2353 22243TIP3 H123303 0.536 11.883 1.198 1.4014 -0.1383 0.7036 22243TIP3 H223304 0.549 11.833 1.056 -1.4744 -1.2837 0.7853 22244TIP3 OH223305 8.747 1.033 0.251 0.3279 -0.2999 0.0179 22244TIP3 H123306 8.816 1.028 0.316 -0.7526 -1.2774 1.1349 22244TIP3 H223307 8.694 1.109 0.277 2.2932 2.1197 -2.2980 22245TIP3 OH223308 10.690 2.161 2.359 0.2847 0.2246 0.7763 22245TIP3 H123309 10.651 2.229 2.415 1.3662 0.2558 1.5389 22245TIP3 H223310 10.626 2.090 2.359 -0.4568 0.8811 0.7233 22246TIP3 OH223311 7.218 11.004 3.542 0.0008 0.0144 -0.3817 22246TIP3 H123312 7.147 10.957 3.587 0.8784 -0.7609 0.2423 22246TIP3 H223313 7.188 11.094 3.538 -1.1114 -0.3321 -0.3152 22247TIP3 OH223314 1.815 7.941 10.346 0.4763 -0.4483 -0.5950 22247TIP3 H123315 1.787 7.933 10.437 -0.5834 -0.8666 -0.9470 22247TIP3 H223316 1.804 7.853 10.310 -1.8455 0.2993 -1.8728 22248TIP3 OH223317 6.248 0.658 11.924 -0.0628 -1.2048 -0.2731 22248TIP3 H123318 6.165 0.648 11.878 -0.3201 -0.8947 0.1183 22248TIP3 H223319 6.229 0.636 12.015 0.1366 -0.5321 -0.0613 22249TIP3 OH223320 9.962 4.905 4.183 0.0456 -0.0933 -0.0515 22249TIP3 H123321 9.903 4.922 4.109 -1.6338 0.7417 1.3913 22249TIP3 H223322 9.903 4.880 4.254 1.7528 -3.0310 0.4905 22250TIP3 OH223323 9.566 8.670 1.136 0.6903 -0.5903 -0.0300 22250TIP3 H123324 9.508 8.630 1.201 -0.1618 4.0009 2.5018 22250TIP3 H223325 9.648 8.684 1.183 1.6384 -1.1740 -1.4715 22251TIP3 OH223326 5.077 10.355 11.830 -0.5085 -0.3550 0.0258 22251TIP3 H123327 5.172 10.366 11.825 -0.3211 -1.2390 1.2618 22251TIP3 H223328 5.041 10.436 11.794 0.6964 -0.4014 -1.3534 22252TIP3 OH223329 3.584 7.840 2.981 0.1495 0.2653 -0.3574 22252TIP3 H123330 3.525 7.787 3.035 2.6861 -2.5539 -0.0814 22252TIP3 H223331 3.527 7.905 2.940 -2.8338 -1.1891 1.1581 22253TIP3 OH223332 1.633 7.840 9.109 0.7258 -0.0333 1.0328 22253TIP3 H123333 1.628 7.745 9.100 2.4188 -0.0895 0.3333 22253TIP3 H223334 1.569 7.874 9.047 1.0953 -0.7004 0.2745 22254TIP3 OH223335 2.653 0.122 12.813 0.7334 0.0976 -0.1926 22254TIP3 H123336 2.601 0.170 12.878 -1.1102 -1.1707 -0.6702 22254TIP3 H223337 2.742 0.125 12.848 -0.0676 0.0663 2.0379 22255TIP3 OH223338 7.013 9.369 3.106 0.1727 0.2114 0.4560 22255TIP3 H123339 6.982 9.305 3.170 1.6897 -1.5929 -0.4819 22255TIP3 H223340 6.970 9.344 3.024 0.5956 0.5370 0.1304 22256TIP3 OH223341 1.673 9.453 8.165 0.0850 -0.0572 0.3683 22256TIP3 H123342 1.705 9.370 8.129 3.2306 1.3451 -0.4682 22256TIP3 H223343 1.699 9.450 8.258 -0.6902 -0.3813 0.5801 22257TIP3 OH223344 11.883 10.972 9.782 0.4780 -0.0785 -0.0578 22257TIP3 H123345 11.888 10.911 9.707 0.9436 1.1281 -1.0364 22257TIP3 H223346 11.943 10.935 9.847 1.9121 0.0807 -1.2257 22258TIP3 OH223347 1.164 8.334 11.603 0.3128 0.2218 -0.4923 22258TIP3 H123348 1.158 8.426 11.629 1.1808 -0.1601 1.1982 22258TIP3 H223349 1.247 8.304 11.640 0.6005 -0.9578 -1.9998 22259TIP3 OH223350 5.121 7.545 3.728 0.1513 -0.0593 0.7711 22259TIP3 H123351 5.154 7.610 3.666 -0.6049 -0.7031 -0.3316 22259TIP3 H223352 5.178 7.554 3.804 0.0907 1.8668 0.6388 22260TIP3 OH223353 0.431 11.113 12.486 -0.5106 0.3294 0.0336 22260TIP3 H123354 0.398 11.024 12.479 -0.1865 0.2909 -1.5181 22260TIP3 H223355 0.363 11.167 12.445 -0.3415 0.6957 0.2288 22261TIP3 OH223356 5.115 5.207 10.731 0.2328 -0.5984 -0.1987 22261TIP3 H123357 5.197 5.256 10.742 -0.4267 0.6077 -0.4476 22261TIP3 H223358 5.132 5.123 10.773 1.2595 0.0167 0.6850 22262TIP3 OH223359 0.133 4.038 12.859 -0.3740 -0.6596 0.4274 22262TIP3 H123360 0.058 4.096 12.849 0.9074 1.3487 1.7000 22262TIP3 H223361 0.113 3.986 12.937 -0.2520 0.2090 1.0482 22263TIP3 OH223362 3.987 8.967 9.694 -0.1903 -0.6877 0.1089 22263TIP3 H123363 3.946 9.037 9.642 -1.2670 -0.7341 0.8575 22263TIP3 H223364 3.929 8.892 9.682 -0.5527 -0.6455 1.4880 22264TIP3 OH223365 1.583 5.192 8.315 0.2377 0.5340 0.0411 22264TIP3 H123366 1.499 5.184 8.269 0.3358 1.5013 -0.3362 22264TIP3 H223367 1.648 5.158 8.254 0.2808 1.1278 -0.2526 22265TIP3 OH223368 8.845 6.176 12.081 -0.2733 0.0708 -0.3636 22265TIP3 H123369 8.863 6.177 12.175 0.9248 2.3561 -0.5449 22265TIP3 H223370 8.895 6.101 12.048 2.0783 1.2022 0.4034 22266TIP3 OH223371 3.523 9.976 11.402 0.5091 -0.4332 -0.3970 22266TIP3 H123372 3.618 9.964 11.404 0.3807 -1.4334 0.8349 22266TIP3 H223373 3.499 9.995 11.493 -0.6494 -1.7885 -0.3885 22267TIP3 OH223374 7.566 2.238 2.891 -0.5070 -0.0964 0.0175 22267TIP3 H123375 7.553 2.286 2.972 -0.1705 0.0851 -0.0336 22267TIP3 H223376 7.524 2.291 2.823 0.1532 0.3052 -0.0912 22268TIP3 OH223377 5.086 5.058 12.416 0.1833 0.0300 0.3675 22268TIP3 H123378 5.013 5.121 12.414 -0.3996 -0.5752 1.4666 22268TIP3 H223379 5.111 5.047 12.325 -2.2315 -0.9822 -0.2591 22269TIP3 OH223380 4.450 1.163 0.584 0.0662 -0.3122 -0.6434 22269TIP3 H123381 4.418 1.171 0.674 1.6015 -0.2073 -0.0725 22269TIP3 H223382 4.415 1.240 0.539 0.6619 0.5480 0.3172 22270TIP3 OH223383 0.356 6.586 2.103 -0.4019 -0.4221 -0.4142 22270TIP3 H123384 0.308 6.664 2.076 -0.1358 -0.2731 -0.4611 22270TIP3 H223385 0.441 6.619 2.133 -1.4469 -0.3038 2.7573 22271TIP3 OH223386 10.626 7.772 10.801 -0.4863 1.1368 -0.2779 22271TIP3 H123387 10.555 7.806 10.746 -0.8652 1.3187 0.3174 22271TIP3 H223388 10.691 7.843 10.802 -1.9876 2.6259 2.3043 22272TIP3 OH223389 2.263 9.552 0.487 0.2275 0.0379 -0.1354 22272TIP3 H123390 2.230 9.491 0.421 0.7949 -0.2963 -0.1147 22272TIP3 H223391 2.353 9.523 0.504 0.0504 0.0470 0.8767 22273TIP3 OH223392 3.025 8.605 4.372 0.3529 -0.1773 -0.5647 22273TIP3 H123393 3.117 8.580 4.361 0.0920 -0.3967 -2.6417 22273TIP3 H223394 2.977 8.545 4.314 -1.2499 -0.7998 1.2850 22274TIP3 OH223395 4.457 4.393 8.652 -0.2738 0.0243 -0.3274 22274TIP3 H123396 4.402 4.443 8.591 -0.6260 -1.0695 -0.9332 22274TIP3 H223397 4.486 4.317 8.601 1.4135 0.3220 0.1284 22275TIP3 OH223398 6.887 2.451 12.541 -0.0531 -0.5664 0.3612 22275TIP3 H123399 6.799 2.413 12.534 0.1392 -0.9257 -0.1660 22275TIP3 H223400 6.945 2.375 12.548 0.2991 -0.3657 -0.2818 22276TIP3 OH223401 6.095 10.733 1.908 -0.0998 -0.2537 -0.4686 22276TIP3 H123402 6.090 10.666 1.976 2.3032 -0.1838 -0.1254 22276TIP3 H223403 6.091 10.816 1.956 1.3980 -0.2053 -0.3648 22277TIP3 OH223404 10.145 6.300 10.359 -0.4917 -0.3706 -0.1663 22277TIP3 H123405 10.176 6.256 10.279 -0.6770 -1.1637 0.1991 22277TIP3 H223406 10.055 6.324 10.340 0.3114 2.1525 -1.3247 22278TIP3 OH223407 9.959 7.814 10.011 -0.5989 -0.8897 0.7465 22278TIP3 H123408 10.014 7.817 9.933 -2.6110 -1.2485 -0.7981 22278TIP3 H223409 10.011 7.767 10.076 -0.0987 -3.8389 -1.5403 22279TIP3 OH223410 6.244 5.333 3.831 -0.2822 -0.1074 -0.5973 22279TIP3 H123411 6.332 5.362 3.805 1.4395 -3.7900 0.4400 22279TIP3 H223412 6.242 5.345 3.926 0.1050 -2.2285 -0.2844 22280TIP3 OH223413 3.073 11.309 0.849 0.2369 0.1280 -0.1049 22280TIP3 H123414 3.149 11.279 0.799 1.4043 1.4845 0.7772 22280TIP3 H223415 3.072 11.404 0.836 -0.6566 0.2558 0.7678 22281TIP3 OH223416 5.996 10.613 12.111 0.0142 0.5419 0.0093 22281TIP3 H123417 6.020 10.539 12.056 -0.6936 -0.7732 1.4264 22281TIP3 H223418 6.024 10.588 12.199 -1.3778 1.4098 0.7210 22282TIP3 OH223419 8.227 4.675 2.121 0.2578 -0.2328 -0.2822 22282TIP3 H123420 8.145 4.648 2.079 0.0374 0.1249 -0.0814 22282TIP3 H223421 8.233 4.769 2.105 0.1145 -0.0703 0.5966 22283TIP3 OH223422 8.003 2.808 10.926 -0.1264 0.2214 -0.1204 22283TIP3 H123423 8.033 2.723 10.895 -2.9602 0.1692 -3.1827 22283TIP3 H223424 7.935 2.787 10.990 -0.8184 0.1570 -0.8684 22284TIP3 OH223425 5.689 5.411 1.845 -0.0159 -0.7357 -0.0771 22284TIP3 H123426 5.669 5.416 1.938 0.9688 -0.7251 0.1434 22284TIP3 H223427 5.738 5.329 1.834 0.3456 -0.4759 -0.4841 22285TIP3 OH223428 7.898 7.019 8.201 -0.1235 0.3624 0.0209 22285TIP3 H123429 7.824 7.022 8.262 -1.1261 -2.0487 -0.9528 22285TIP3 H223430 7.935 6.932 8.212 3.2729 1.7819 1.1450 22286TIP3 OH223431 9.363 8.731 1.738 0.3824 -0.1231 0.0610 22286TIP3 H123432 9.425 8.692 1.677 0.8180 0.0465 0.3876 22286TIP3 H223433 9.393 8.702 1.824 -1.9408 -2.8875 0.1157 22287TIP3 OH223434 0.705 8.615 12.050 0.1069 -0.5585 0.3146 22287TIP3 H123435 0.706 8.545 12.115 -0.1741 -0.6072 0.2677 22287TIP3 H223436 0.736 8.574 11.969 -0.2617 -0.6837 0.2344 22288TIP3 OH223437 6.978 1.123 4.414 -0.1103 0.0659 0.2417 22288TIP3 H123438 6.996 1.076 4.496 -0.2710 0.3966 0.4685 22288TIP3 H223439 6.961 1.054 4.350 -0.2521 -0.1874 0.5514 22289TIP3 OH223440 2.003 0.345 1.469 -0.0641 -0.3482 0.2123 22289TIP3 H123441 1.927 0.295 1.499 -2.0232 1.6592 -1.0701 22289TIP3 H223442 1.988 0.434 1.502 0.4344 0.6465 -2.0591 22290TIP3 OH223443 9.042 0.657 3.359 -0.6434 0.0253 0.4070 22290TIP3 H123444 9.132 0.626 3.360 -0.3068 0.9138 2.3337 22290TIP3 H223445 9.006 0.625 3.277 0.4719 -3.0485 0.9890 22291TIP3 OH223446 10.887 7.949 10.611 -0.0952 0.6962 -0.0143 22291TIP3 H123447 10.843 7.923 10.531 -2.3593 0.4389 1.2209 22291TIP3 H223448 10.900 7.867 10.659 1.2640 0.8385 -0.1134 22292TIP3 OH223449 8.969 1.319 11.702 -0.2037 -0.0158 -0.3420 22292TIP3 H123450 8.881 1.355 11.696 -0.0707 0.6054 0.9980 22292TIP3 H223451 9.026 1.389 11.671 -0.1984 -0.6025 -1.7021 22293TIP3 OH223452 0.074 2.267 1.722 0.0973 -0.6889 -0.7146 22293TIP3 H123453 0.019 2.203 1.767 -0.6263 -0.0888 -0.7339 22293TIP3 H223454 0.040 2.268 1.632 0.1240 -0.2981 -0.7200 22294TIP3 OH223455 1.479 0.186 9.668 -0.7474 -0.0170 0.3390 22294TIP3 H123456 1.497 0.163 9.759 -2.0520 0.9447 0.8749 22294TIP3 H223457 1.548 0.248 9.645 -0.0853 -0.6914 0.4856 22295TIP3 OH223458 4.093 4.683 10.170 1.0379 0.4984 0.0673 22295TIP3 H123459 4.134 4.740 10.106 1.5176 -0.5269 -0.5555 22295TIP3 H223460 4.125 4.715 10.255 1.1436 1.2672 -0.2570 22296TIP3 OH223461 9.576 3.000 2.960 -0.6997 0.1578 -0.4161 22296TIP3 H123462 9.588 2.906 2.953 0.1578 0.1534 0.8416 22296TIP3 H223463 9.660 3.038 2.935 -0.8916 0.5666 -0.4556 22297TIP3 OH223464 9.372 3.750 1.950 0.1706 -0.2618 0.6079 22297TIP3 H123465 9.451 3.724 1.901 -0.5890 0.3349 -1.0273 22297TIP3 H223466 9.315 3.673 1.947 -0.5717 0.3030 -1.0108 22298TIP3 OH223467 7.445 0.487 2.708 -0.9755 -0.4916 0.1486 22298TIP3 H123468 7.523 0.461 2.756 0.1154 0.9804 -0.7055 22298TIP3 H223469 7.402 0.551 2.765 0.6001 1.6595 -0.8978 22299TIP3 OH223470 4.330 11.811 10.641 0.0911 -0.4725 0.4200 22299TIP3 H123471 4.289 11.837 10.724 -1.0657 1.0985 -0.5949 22299TIP3 H223472 4.410 11.864 10.636 0.3526 -0.8360 0.6859 22300TIP3 OH223473 8.865 5.449 1.487 -0.3927 0.0353 0.4954 22300TIP3 H123474 8.869 5.426 1.394 -0.6263 1.0734 0.2128 22300TIP3 H223475 8.782 5.412 1.517 -0.6928 0.3824 0.0952 22301TIP3 OH223476 2.501 10.996 12.214 0.4184 0.2123 -0.4105 22301TIP3 H123477 2.465 10.925 12.161 -0.3887 1.0065 -0.9444 22301TIP3 H223478 2.569 11.034 12.159 3.9508 -2.7268 1.4162 22302TIP3 OH223479 7.683 3.264 11.774 0.0160 -0.0764 0.0589 22302TIP3 H123480 7.657 3.319 11.700 -1.8982 -0.2191 0.5766 22302TIP3 H223481 7.744 3.201 11.736 2.0212 2.1149 -0.6306 22303TIP3 OH223482 6.262 11.085 4.275 0.1020 -0.5427 -0.0062 22303TIP3 H123483 6.199 11.050 4.338 -0.7172 0.9563 0.0535 22303TIP3 H223484 6.215 11.085 4.192 0.5761 -0.8862 -0.2755 22304TIP3 OH223485 6.263 6.776 8.767 -0.0824 -0.1095 0.1529 22304TIP3 H123486 6.339 6.728 8.801 0.1106 -0.0673 -0.2223 22304TIP3 H223487 6.233 6.725 8.692 -1.6208 -1.1967 1.4252 22305TIP3 OH223488 9.009 11.915 7.980 0.2191 0.0779 -0.1507 22305TIP3 H123489 8.980 11.828 8.008 -0.1379 0.2645 0.0737 22305TIP3 H223490 8.931 11.970 7.989 0.5594 0.5220 0.1591 22306TIP3 OH223491 9.931 11.197 10.232 0.1464 -0.2493 0.1620 22306TIP3 H123492 10.020 11.187 10.198 0.9467 0.2617 1.9762 22306TIP3 H223493 9.939 11.180 10.326 -0.9891 3.1264 1.0104 22307TIP3 OH223494 10.308 7.898 1.333 -0.2124 0.3533 0.2394 22307TIP3 H123495 10.215 7.891 1.312 -0.0252 0.2408 -0.5687 22307TIP3 H223496 10.339 7.808 1.334 0.5525 0.5129 -2.6047 22308TIP3 OH223497 11.237 11.834 0.580 -0.4324 -0.2291 0.1429 22308TIP3 H123498 11.315 11.841 0.635 0.3438 -0.0022 -0.9626 22308TIP3 H223499 11.171 11.795 0.638 1.0175 -2.1675 0.6227 22309TIP3 OH223500 7.992 4.450 12.588 -0.1381 -1.0168 -0.3043 22309TIP3 H123501 7.931 4.488 12.651 1.0432 1.0786 -0.3540 22309TIP3 H223502 7.948 4.460 12.503 0.0553 0.0673 -0.2863 22310TIP3 OH223503 3.296 9.996 4.162 -0.9664 -0.1997 -0.3438 22310TIP3 H123504 3.250 10.073 4.126 -0.1443 -0.0318 -1.0734 22310TIP3 H223505 3.231 9.926 4.159 -1.8173 0.5179 0.5917 22311TIP3 OH223506 10.513 1.641 10.846 0.2334 0.6767 0.2732 22311TIP3 H123507 10.504 1.546 10.845 0.4045 0.6574 0.4664 22311TIP3 H223508 10.607 1.656 10.854 0.1291 0.8532 1.4486 22312TIP3 OH223509 9.416 6.278 2.440 -0.5659 0.4162 0.0994 22312TIP3 H123510 9.384 6.329 2.514 0.6772 0.1228 0.8762 22312TIP3 H223511 9.491 6.327 2.407 -0.4671 0.0116 -0.2972 22313TIP3 OH223512 5.619 9.959 3.446 -0.0978 -0.0221 -0.0031 22313TIP3 H123513 5.673 10.038 3.445 0.5226 -0.3378 2.5177 22313TIP3 H223514 5.682 9.887 3.455 -0.6781 -0.8284 -1.8977 22314TIP3 OH223515 10.228 0.880 0.896 -0.0672 -0.1198 -0.3096 22314TIP3 H123516 10.184 0.939 0.957 0.5858 -0.1308 0.1766 22314TIP3 H223517 10.171 0.802 0.892 -0.3288 0.0587 -0.0540 22315TIP3 OH223518 2.196 7.638 0.390 0.4266 -0.6826 -0.4112 22315TIP3 H123519 2.206 7.733 0.381 2.0684 -0.6322 1.3588 22315TIP3 H223520 2.126 7.627 0.455 0.0600 -0.6979 -0.8060 22316TIP3 OH223521 3.201 9.645 8.557 0.1617 0.0564 -0.0550 22316TIP3 H123522 3.110 9.635 8.528 0.1619 2.4177 -1.0784 22316TIP3 H223523 3.252 9.595 8.493 -0.2596 0.6041 -0.8275 22317TIP3 OH223524 10.252 0.830 3.217 -0.2705 0.5058 -0.0201 22317TIP3 H123525 10.264 0.841 3.123 -1.0276 0.6380 -0.1094 22317TIP3 H223526 10.187 0.760 3.224 0.8329 -0.5138 0.4387 22318TIP3 OH223527 10.192 1.103 11.017 -0.4160 -0.0987 -0.0821 22318TIP3 H123528 10.126 1.168 11.040 -0.8094 -0.7701 0.7560 22318TIP3 H223529 10.190 1.098 10.922 -1.4082 0.0562 -0.0732 22319TIP3 OH223530 9.582 11.297 1.767 -0.0529 0.0241 -0.8907 22319TIP3 H123531 9.569 11.203 1.781 0.2481 0.1627 0.4263 22319TIP3 H223532 9.495 11.331 1.746 -0.3506 -0.3820 -0.3293 22320TIP3 OH223533 2.442 3.309 9.185 -0.1185 0.1766 -0.0221 22320TIP3 H123534 2.507 3.307 9.255 -1.2791 -0.6771 1.0884 22320TIP3 H223535 2.443 3.220 9.148 -1.3544 -0.1810 0.7266 22321TIP3 OH223536 8.237 1.034 11.336 0.4283 -0.6392 0.0222 22321TIP3 H123537 8.171 1.002 11.398 -0.9612 -1.6875 -1.8608 22321TIP3 H223538 8.191 1.099 11.283 1.7180 0.5847 0.3439 22322TIP3 OH223539 9.242 11.138 9.329 1.0434 0.2073 0.5750 22322TIP3 H123540 9.275 11.156 9.417 -0.1116 -0.1599 1.0972 22322TIP3 H223541 9.153 11.105 9.342 0.7445 0.4163 -0.7489 22323TIP3 OH223542 3.674 11.716 2.365 0.1649 0.1189 0.1045 22323TIP3 H123543 3.727 11.691 2.440 1.2551 1.0323 -0.3291 22323TIP3 H223544 3.632 11.635 2.337 -0.0894 -0.2744 1.5505 22324TIP3 OH223545 2.774 1.629 2.578 0.5120 -0.3947 0.8293 22324TIP3 H123546 2.780 1.617 2.483 0.6076 0.5655 0.6978 22324TIP3 H223547 2.680 1.631 2.596 0.4638 0.8474 0.5358 22325TIP3 OH223548 1.987 3.407 10.101 -0.6824 0.1883 0.3067 22325TIP3 H123549 1.932 3.381 10.027 -0.9240 1.2299 0.1036 22325TIP3 H223550 1.953 3.492 10.127 -2.2437 -1.1600 3.2282 22326TIP3 OH223551 2.313 4.029 2.852 -0.6051 -0.6994 0.6176 22326TIP3 H123552 2.403 4.007 2.830 -0.4346 -1.4417 1.9737 22326TIP3 H223553 2.319 4.107 2.907 -0.9952 0.8324 -1.3895 22327TIP3 OH223554 3.035 4.451 4.861 -0.0975 -0.8554 0.1548 22327TIP3 H123555 3.056 4.443 4.954 0.1864 -1.4579 0.0461 22327TIP3 H223556 2.957 4.397 4.849 -1.6572 1.1996 0.5126 22328TIP3 OH223557 6.712 5.813 10.917 -0.2851 0.6799 -0.5617 22328TIP3 H123558 6.725 5.886 10.857 0.8843 1.1390 0.2268 22328TIP3 H223559 6.782 5.822 10.982 -0.7842 -0.5094 0.1715 22329TIP3 OH223560 10.693 6.039 2.201 0.2067 0.5121 0.0181 22329TIP3 H123561 10.739 5.955 2.200 -1.1191 -0.2618 0.5217 22329TIP3 H223562 10.762 6.104 2.194 1.3700 -0.5861 0.8015 22330TIP3 OH223563 11.802 1.728 8.676 -0.3557 0.3246 -0.6914 22330TIP3 H123564 11.711 1.755 8.679 -1.4257 -2.8771 2.5258 22330TIP3 H223565 11.841 1.767 8.754 1.0691 1.4533 -1.8993 22331TIP3 OH223566 2.576 11.710 9.757 0.3529 -0.2490 -0.3303 22331TIP3 H123567 2.514 11.740 9.690 0.4391 -0.3506 -0.4559 22331TIP3 H223568 2.551 11.758 9.836 -1.0106 -1.5730 0.0847 22332TIP3 OH223569 4.728 9.167 9.169 0.8185 0.1816 0.2305 22332TIP3 H123570 4.760 9.102 9.232 -0.5910 -0.4357 0.3645 22332TIP3 H223571 4.786 9.158 9.094 0.6333 -1.2770 0.2336 22333TIP3 OH223572 4.862 11.034 10.866 -0.2363 -0.3991 0.3425 22333TIP3 H123573 4.788 10.984 10.900 0.1330 -0.3748 1.1990 22333TIP3 H223574 4.908 11.066 10.944 0.9766 -0.8630 -0.1587 22334TIP3 OH223575 3.519 6.558 1.195 0.5215 0.7054 -0.5470 22334TIP3 H123576 3.428 6.581 1.215 0.7324 1.3402 -0.3076 22334TIP3 H223577 3.552 6.632 1.144 1.2732 1.0588 0.4255 22335TIP3 OH223578 9.714 6.074 3.348 -0.3710 0.2265 -0.0299 22335TIP3 H123579 9.744 6.065 3.258 -0.6914 -0.3357 -0.0864 22335TIP3 H223580 9.740 6.162 3.374 1.0085 -0.0968 -0.2031 22336TIP3 OH223581 1.201 11.297 12.602 0.1240 -0.0938 0.0366 22336TIP3 H123582 1.169 11.354 12.533 0.9231 -0.3403 -0.5546 22336TIP3 H223583 1.199 11.351 12.681 1.3967 0.9443 -0.6081 22337TIP3 OH223584 6.373 5.132 1.809 -0.6689 0.0166 0.5394 22337TIP3 H123585 6.289 5.102 1.844 -0.5159 -0.9092 0.1288 22337TIP3 H223586 6.349 5.188 1.735 -0.9200 -0.8421 -0.0394 22338TIP3 OH223587 6.040 2.637 2.931 0.3724 0.3764 -0.0365 22338TIP3 H123588 6.103 2.575 2.967 -0.7833 -0.3054 0.8730 22338TIP3 H223589 6.093 2.695 2.876 1.8999 0.2715 1.2506 22339TIP3 OH223590 10.891 1.014 10.313 -0.6662 -0.2239 -0.0601 22339TIP3 H123591 10.940 1.013 10.396 -1.2426 -2.3843 0.3343 22339TIP3 H223592 10.945 0.962 10.253 -1.6057 -1.1108 -0.1538 22340TIP3 OH223593 2.255 8.896 11.663 -0.0244 0.1406 0.0428 22340TIP3 H123594 2.247 8.802 11.679 -1.1985 0.1590 -0.3862 22340TIP3 H223595 2.342 8.919 11.698 0.3899 -1.1458 -0.1097 22341TIP3 OH223596 4.752 9.057 12.027 0.0640 -0.1295 0.2549 22341TIP3 H123597 4.688 9.005 12.076 1.5322 -2.3998 -0.1012 22341TIP3 H223598 4.733 9.037 11.935 1.4714 -1.1504 0.1561 22342TIP3 OH223599 3.139 11.338 11.214 0.3965 -0.1584 -0.4504 22342TIP3 H123600 3.085 11.349 11.135 -1.1898 -0.4454 0.5412 22342TIP3 H223601 3.117 11.250 11.245 2.1038 -0.6139 -0.4648 22343TIP3 OH223602 5.129 6.110 11.302 0.0275 -0.0396 -0.8876 22343TIP3 H123603 5.179 6.192 11.298 0.8256 -0.5216 -0.8314 22343TIP3 H223604 5.081 6.108 11.219 1.0774 -0.1824 -1.5104 22344TIP3 OH223605 10.664 0.180 2.205 -0.2086 -0.0589 -0.1688 22344TIP3 H123606 10.700 0.257 2.250 -1.8346 -0.4368 1.9462 22344TIP3 H223607 10.696 0.188 2.116 2.2155 1.4113 0.7133 22345TIP3 OH223608 7.703 1.617 10.724 0.0202 -0.0723 -0.5009 22345TIP3 H123609 7.674 1.704 10.751 2.9086 0.3191 1.9099 22345TIP3 H223610 7.661 1.557 10.785 0.9230 0.0650 0.2774 22346TIP3 OH223611 7.428 7.627 10.149 0.0452 -0.1377 0.4233 22346TIP3 H123612 7.508 7.645 10.099 -0.8648 0.3602 -0.9028 22346TIP3 H223613 7.406 7.536 10.128 -0.2359 0.0139 0.0503 22347TIP3 OH223614 1.449 10.872 0.274 0.2525 -0.2083 0.0009 22347TIP3 H123615 1.484 10.794 0.230 1.8504 -0.7776 2.0999 22347TIP3 H223616 1.373 10.897 0.221 -0.6320 -3.4625 -0.5285 22348TIP3 OH223617 10.619 6.021 3.467 0.4794 0.0705 -0.0350 22348TIP3 H123618 10.569 6.061 3.539 -0.3586 -0.2366 -0.4311 22348TIP3 H223619 10.638 5.933 3.498 -0.3402 -0.2413 -0.3856 22349TIP3 OH223620 7.782 11.612 11.770 -0.2885 -0.1838 0.4813 22349TIP3 H123621 7.697 11.628 11.810 0.0146 -0.1742 1.1270 22349TIP3 H223622 7.767 11.625 11.676 -1.2751 -1.3677 0.4618 22350TIP3 OH223623 5.307 11.270 10.101 0.2887 -0.0916 0.4749 22350TIP3 H123624 5.248 11.207 10.059 -1.5263 0.8950 1.3992 22350TIP3 H223625 5.395 11.236 10.084 -0.5543 -1.9844 -0.4208 22351TIP3 OH223626 8.158 5.449 0.777 -0.5621 0.5608 0.2071 22351TIP3 H123627 8.095 5.377 0.783 -0.8368 0.7558 -0.2647 22351TIP3 H223628 8.110 5.526 0.808 0.2551 0.2588 2.4018 22352TIP3 OH223629 3.761 9.270 0.417 -0.2846 -0.2321 -0.3516 22352TIP3 H123630 3.760 9.355 0.461 1.2883 -0.2288 -0.2751 22352TIP3 H223631 3.757 9.290 0.324 -0.1049 -0.0817 -0.3268 22353TIP3 OH223632 10.911 6.584 8.744 0.8451 0.2691 0.3646 22353TIP3 H123633 10.915 6.676 8.770 -0.9017 0.4196 0.2197 22353TIP3 H223634 10.936 6.536 8.823 1.5154 0.8443 0.5156 22354TIP3 OH223635 0.538 7.710 3.648 0.3414 -0.3511 -0.3084 22354TIP3 H123636 0.502 7.648 3.710 -1.5877 0.1431 -0.8676 22354TIP3 H223637 0.626 7.728 3.680 0.2145 -1.8341 0.9674 22355TIP3 OH223638 9.003 9.213 10.964 0.5394 0.3650 0.1273 22355TIP3 H123639 8.997 9.145 11.031 2.9357 -0.7961 -0.7301 22355TIP3 H223640 8.936 9.190 10.900 0.3735 -0.3585 0.5538 22356TIP3 OH223641 2.427 8.707 10.133 -0.2874 0.6337 -0.4595 22356TIP3 H123642 2.455 8.787 10.179 1.0143 0.0195 -0.1442 22356TIP3 H223643 2.508 8.661 10.113 -1.0133 -0.5635 -0.7539 22357TIP3 OH223644 2.021 3.616 3.846 0.2622 -0.0192 0.1112 22357TIP3 H123645 2.075 3.583 3.775 0.8377 1.5070 -0.2100 22357TIP3 H223646 1.994 3.704 3.817 -0.0347 0.3747 1.4883 22358TIP3 OH223647 1.522 2.680 1.206 -0.2025 0.1338 -0.6679 22358TIP3 H123648 1.442 2.629 1.189 0.0026 -0.6443 0.6008 22358TIP3 H223649 1.490 2.768 1.227 -0.6860 0.0067 -0.8597 22359TIP3 OH223650 5.316 6.398 12.326 0.2054 -0.3046 -0.4288 22359TIP3 H123651 5.301 6.326 12.386 1.3241 -0.1144 0.1131 22359TIP3 H223652 5.240 6.398 12.268 -0.5099 -0.9870 0.4890 22360TIP3 OH223653 9.315 5.416 3.765 0.1901 0.1617 0.4602 22360TIP3 H123654 9.399 5.373 3.756 0.2840 0.4162 0.1106 22360TIP3 H223655 9.256 5.348 3.797 0.3382 -0.2160 -0.0641 22361TIP3 OH223656 7.334 9.241 10.604 -0.2048 0.5034 -0.4232 22361TIP3 H123657 7.342 9.218 10.512 -0.0910 0.3736 -0.3816 22361TIP3 H223658 7.268 9.310 10.606 0.6448 1.3400 -0.7303 22362TIP3 OH223659 2.708 10.380 8.456 -0.0095 0.2035 0.3494 22362TIP3 H123660 2.647 10.403 8.386 -0.3042 -0.6676 0.3115 22362TIP3 H223661 2.780 10.336 8.413 -0.0987 -0.1601 0.5677 22363TIP3 OH223662 4.780 11.692 10.973 -0.6954 -0.3348 -0.2788 22363TIP3 H123663 4.804 11.706 10.882 1.6958 -0.8450 0.1813 22363TIP3 H223664 4.769 11.780 11.009 0.0335 -0.0634 -0.6957 22364TIP3 OH223665 7.042 5.572 3.791 -0.2611 -0.1494 -0.1101 22364TIP3 H123666 7.084 5.536 3.712 -1.3979 -0.1930 -0.7120 22364TIP3 H223667 7.006 5.495 3.835 1.9828 -0.3917 1.5118 22365TIP3 OH223668 1.547 11.036 10.636 -0.8951 0.2132 0.0013 22365TIP3 H123669 1.634 11.073 10.650 -0.8679 0.2702 -0.3076 22365TIP3 H223670 1.523 10.999 10.721 -0.0403 -0.9392 -0.2349 22366TIP3 OH223671 7.990 10.011 3.369 -0.0195 -0.4948 0.1691 22366TIP3 H123672 8.041 10.064 3.429 -1.1017 -0.6600 1.2836 22366TIP3 H223673 8.052 9.947 3.334 0.5782 -0.5883 1.3503 22367TIP3 OH223674 11.802 3.602 3.657 -0.0476 -0.3390 0.9899 22367TIP3 H123675 11.816 3.695 3.640 -0.9938 -0.4601 -0.5916 22367TIP3 H223676 11.887 3.571 3.689 0.9590 0.6206 -0.6019 22368TIP3 OH223677 6.691 0.415 3.632 -0.2778 0.1468 -0.1320 22368TIP3 H123678 6.765 0.464 3.668 0.5981 -0.0422 -1.6121 22368TIP3 H223679 6.667 0.354 3.702 2.1926 -1.1020 -0.2784 22369TIP3 OH223680 7.635 7.890 0.413 0.0048 -0.0943 0.6234 22369TIP3 H123681 7.674 7.875 0.499 -0.9689 -0.2851 1.0422 22369TIP3 H223682 7.547 7.922 0.432 -0.6910 -1.3865 -0.2997 22370TIP3 OH223683 9.855 11.345 3.066 0.1788 0.0741 0.0389 22370TIP3 H123684 9.809 11.424 3.039 1.0158 0.8983 0.8979 22370TIP3 H223685 9.789 11.292 3.110 -0.2324 0.6533 0.1266 22371TIP3 OH223686 10.865 7.397 11.787 0.4864 -0.0263 -0.2044 22371TIP3 H123687 10.950 7.390 11.831 0.7936 -0.7237 -0.8892 22371TIP3 H223688 10.878 7.467 11.723 1.3857 -1.7775 -2.0700 22372TIP3 OH223689 2.187 11.837 8.112 -0.1995 0.0520 0.2686 22372TIP3 H123690 2.116 11.783 8.078 0.2775 -0.1839 -0.3621 22372TIP3 H223691 2.230 11.781 8.177 -2.5465 1.2878 3.1437 22373TIP3 OH223692 8.804 7.111 10.428 0.6806 -0.3223 -0.1129 22373TIP3 H123693 8.794 7.044 10.361 -1.5736 -2.1013 1.8216 22373TIP3 H223694 8.891 7.095 10.465 0.2269 -2.2349 0.2560 22374TIP3 OH223695 3.123 2.697 8.359 0.8720 0.0223 -1.0883 22374TIP3 H123696 3.165 2.614 8.381 0.5129 0.5526 2.1057 22374TIP3 H223697 3.195 2.755 8.334 1.3654 -0.6779 -1.3089 22375TIP3 OH223698 1.202 11.320 2.468 0.2392 -0.2591 0.8125 22375TIP3 H123699 1.160 11.235 2.455 0.4662 -0.2165 -0.2233 22375TIP3 H223700 1.209 11.358 2.381 1.7159 0.0721 1.0478 22376TIP3 OH223701 6.657 7.568 11.760 -0.1714 0.2529 -0.4777 22376TIP3 H123702 6.718 7.625 11.806 -0.7363 -0.7606 1.6692 22376TIP3 H223703 6.586 7.626 11.731 1.0708 1.2025 -1.7415 22377TIP3 OH223704 5.953 1.516 0.883 -0.1889 -0.3264 0.2122 22377TIP3 H123705 5.875 1.551 0.927 0.6661 3.5337 -0.9325 22377TIP3 H223706 5.923 1.495 0.795 0.0432 1.7561 -0.4296 22378TIP3 OH223707 2.722 1.651 0.424 -0.5753 0.2058 0.0930 22378TIP3 H123708 2.628 1.635 0.415 -0.5926 -0.6726 1.5345 22378TIP3 H223709 2.735 1.736 0.381 -1.8896 0.0186 -0.7557 22379TIP3 OH223710 4.808 10.471 9.524 0.1417 0.2600 -0.0519 22379TIP3 H123711 4.802 10.381 9.492 0.0685 0.2298 0.0475 22379TIP3 H223712 4.789 10.464 9.618 -1.0081 0.5369 -0.2567 22380TIP3 OH223713 11.150 7.410 10.509 -0.2409 -0.2591 -0.3879 22380TIP3 H123714 11.202 7.359 10.571 1.2263 0.5425 -0.9117 22380TIP3 H223715 11.168 7.501 10.532 -3.6516 0.1769 1.2346 22381TIP3 OH223716 9.295 3.791 2.342 -0.4415 -0.4071 0.2740 22381TIP3 H123717 9.285 3.836 2.258 1.2053 -1.3679 -0.4758 22381TIP3 H223718 9.387 3.803 2.365 -0.9578 0.1821 2.1703 22382TIP3 OH223719 1.401 0.702 11.984 -0.0366 0.6449 0.0843 22382TIP3 H123720 1.497 0.702 11.991 -0.0173 0.6871 -0.1669 22382TIP3 H223721 1.376 0.794 11.989 -0.0465 0.6509 -0.0981 22383TIP3 OH223722 10.223 7.182 0.433 -0.3941 -0.4853 -0.7279 22383TIP3 H123723 10.316 7.162 0.443 -0.1636 0.6957 -0.3557 22383TIP3 H223724 10.204 7.244 0.503 -1.1686 0.2198 -1.5332 22384TIP3 OH223725 0.291 6.385 2.911 -0.6384 0.6595 0.4535 22384TIP3 H123726 0.306 6.293 2.934 0.2678 0.8960 0.8819 22384TIP3 H223727 0.372 6.429 2.938 -0.1640 1.2322 -1.7395 22385TIP3 OH223728 8.765 9.223 2.126 0.4928 0.4198 0.0178 22385TIP3 H123729 8.682 9.176 2.130 0.0412 1.2172 0.1545 22385TIP3 H223730 8.740 9.316 2.120 1.3374 0.5722 -1.7082 22386TIP3 OH223731 11.477 6.320 0.996 -0.1146 0.2066 -0.1612 22386TIP3 H123732 11.412 6.321 1.066 0.0766 2.7887 0.0787 22386TIP3 H223733 11.494 6.227 0.981 -0.4595 -0.4635 2.9126 22387TIP3 OH223734 1.161 5.971 9.766 -0.0546 0.3330 -0.3455 22387TIP3 H123735 1.166 5.972 9.670 -1.3442 0.2762 -0.4379 22387TIP3 H223736 1.129 6.058 9.789 0.3228 0.3698 0.0353 22388TIP3 OH223737 3.544 8.392 3.189 -0.3166 0.2881 0.0607 22388TIP3 H123738 3.630 8.353 3.203 -0.5364 -0.1891 0.0863 22388TIP3 H223739 3.491 8.361 3.263 -0.9849 -0.8018 -0.8455 22389TIP3 OH223740 11.558 5.717 12.201 -0.2322 -0.4915 0.4692 22389TIP3 H123741 11.623 5.785 12.218 -1.1123 0.0695 1.7097 22389TIP3 H223742 11.537 5.727 12.108 -0.2355 0.8291 0.6024 22390TIP3 OH223743 1.552 1.974 9.905 -0.2256 -0.0070 -0.2900 22390TIP3 H123744 1.614 2.039 9.872 0.2334 0.3633 1.2409 22390TIP3 H223745 1.536 1.916 9.830 0.1167 1.2789 -1.3952 22391TIP3 OH223746 10.547 5.127 12.734 0.1180 -0.1320 0.2630 22391TIP3 H123747 10.623 5.125 12.792 -0.1511 -0.8645 0.5960 22391TIP3 H223748 10.562 5.203 12.677 0.5300 0.4160 1.0867 22392TIP3 OH223749 6.437 11.492 1.507 -0.1353 -0.6544 -0.3170 22392TIP3 H123750 6.445 11.555 1.435 1.4018 0.0458 0.4280 22392TIP3 H223751 6.343 11.488 1.524 -0.2176 3.1361 1.0272 22393TIP3 OH223752 9.707 2.211 3.569 0.2569 -0.3130 -0.1877 22393TIP3 H123753 9.739 2.264 3.643 -2.0651 0.7224 0.1547 22393TIP3 H223754 9.714 2.270 3.493 1.6218 -1.0148 -0.6508 22394TIP3 OH223755 9.844 11.687 8.351 0.3902 -0.7330 -0.2587 22394TIP3 H123756 9.751 11.661 8.354 0.0506 0.4181 -0.4642 22394TIP3 H223757 9.858 11.737 8.431 0.6553 -0.3509 -0.5390 22395TIP3 OH223758 9.414 10.463 10.224 -0.1093 0.1213 0.8547 22395TIP3 H123759 9.391 10.452 10.132 -0.2973 2.1021 0.6225 22395TIP3 H223760 9.356 10.402 10.270 0.3177 -1.2418 -0.3379 22396TIP3 OH223761 11.695 5.020 3.462 -0.4078 0.0526 -0.2561 22396TIP3 H123762 11.766 4.993 3.520 0.0500 2.0298 0.1937 22396TIP3 H223763 11.620 4.967 3.490 0.4409 -0.7903 0.4781 22397TIP3 OH223764 8.648 5.802 1.019 0.4805 -0.5699 -0.2931 22397TIP3 H123765 8.590 5.727 1.032 0.4242 -0.2255 1.7196 22397TIP3 H223766 8.626 5.862 1.090 0.6958 1.2691 -1.7258 22398TIP3 OH223767 1.047 5.059 11.557 -0.4625 0.1279 0.1307 22398TIP3 H123768 1.036 5.121 11.630 -1.5172 0.4932 -0.3082 22398TIP3 H223769 1.119 5.096 11.505 -1.5625 1.4438 -0.5374 22399TIP3 OH223770 6.980 8.382 9.133 -0.1404 -0.4539 0.0721 22399TIP3 H123771 6.925 8.325 9.080 1.2136 -2.0213 0.2607 22399TIP3 H223772 7.001 8.330 9.211 0.3598 0.6792 0.7280 22400TIP3 OH223773 10.331 0.848 12.411 -0.1257 -0.7571 -0.1617 22400TIP3 H123774 10.318 0.934 12.449 0.1233 -0.9955 0.4715 22400TIP3 H223775 10.296 0.855 12.322 -1.6752 -0.5044 0.4515 22401TIP3 OH223776 9.459 7.982 4.009 0.5700 -0.0309 0.0968 22401TIP3 H123777 9.376 7.949 4.044 0.3780 0.1726 -0.1635 22401TIP3 H223778 9.508 7.904 3.984 -0.4085 -0.1217 -1.7420 22402TIP3 OH223779 9.208 7.093 8.793 -0.1197 -0.0347 0.3259 22402TIP3 H123780 9.223 7.083 8.699 -1.9488 -2.2150 0.2043 22402TIP3 H223781 9.141 7.161 8.800 -0.0612 0.0507 0.0673 22403TIP3 OH223782 7.187 3.312 0.410 -0.2965 -0.1516 -0.1527 22403TIP3 H123783 7.153 3.319 0.499 -1.7628 -2.2245 -0.4597 22403TIP3 H223784 7.199 3.402 0.381 -1.3724 0.5850 1.5648 22404TIP3 OH223785 10.397 2.319 4.321 0.4406 -0.4293 -0.0717 22404TIP3 H123786 10.319 2.353 4.278 -0.4260 0.5706 2.1403 22404TIP3 H223787 10.430 2.392 4.374 1.1887 -1.6661 1.2611 22405TIP3 OH223788 4.171 2.874 12.069 0.0328 -0.5749 0.3476 22405TIP3 H123789 4.244 2.876 12.130 0.4577 0.4914 -0.1582 22405TIP3 H223790 4.187 2.798 12.014 1.2838 0.1518 -0.3446 22406TIP3 OH223791 3.246 10.566 2.800 -0.5477 0.4464 -0.8848 22406TIP3 H123792 3.261 10.479 2.839 -0.1693 1.1881 0.7215 22406TIP3 H223793 3.305 10.624 2.848 -0.4858 1.5440 -2.2292 22407TIP3 OH223794 10.105 9.946 0.148 -0.7595 -0.0719 -0.2369 22407TIP3 H123795 10.176 9.993 0.105 -0.1904 -1.0618 -0.4105 22407TIP3 H223796 10.109 9.975 0.239 0.3562 -0.6529 -0.0768 22408TIP3 OH223797 0.557 8.445 10.121 0.1614 0.0238 -0.2913 22408TIP3 H123798 0.565 8.489 10.206 0.1016 0.1020 -0.3267 22408TIP3 H223799 0.464 8.421 10.115 0.3582 -0.9092 0.1325 22409TIP3 OH223800 10.293 5.416 2.691 -0.0897 0.0766 0.4733 22409TIP3 H123801 10.270 5.352 2.758 1.9974 -1.3687 -0.0868 22409TIP3 H223802 10.329 5.490 2.739 -0.7064 0.0255 1.0321 22410TIP3 OH223803 1.236 2.987 9.755 -0.0943 0.1584 0.0514 22410TIP3 H123804 1.320 2.942 9.764 0.3551 1.1465 0.9593 22410TIP3 H223805 1.172 2.925 9.790 0.3377 -0.3086 0.0299 22411TIP3 OH223806 10.901 4.398 2.577 -0.2359 0.0579 0.2093 22411TIP3 H123807 10.894 4.415 2.483 -1.7638 -2.5538 -0.2667 22411TIP3 H223808 10.822 4.436 2.615 0.3568 1.0695 0.4723 22412TIP3 OH223809 4.404 9.828 2.611 -0.5342 -0.2232 -0.4097 22412TIP3 H123810 4.444 9.843 2.525 0.4444 -2.1791 -0.3569 22412TIP3 H223811 4.330 9.770 2.593 -1.3960 0.7670 -0.1132 22413TIP3 OH223812 9.728 4.962 4.823 -0.5117 -0.2676 -0.7077 22413TIP3 H123813 9.727 5.048 4.864 -0.4330 1.3951 -3.8752 22413TIP3 H223814 9.637 4.944 4.801 -0.3964 -0.4833 -1.0234 22414TIP3 OH223815 3.822 8.769 0.822 -0.2039 -0.2406 0.3258 22414TIP3 H123816 3.730 8.789 0.804 -0.4935 -1.4968 0.3230 22414TIP3 H223817 3.853 8.724 0.744 -0.2149 -1.7621 1.1761 22415TIP3 OH223818 1.364 5.768 0.300 -0.2849 -0.3335 -0.2600 22415TIP3 H123819 1.397 5.858 0.300 -1.8735 0.2749 -0.8427 22415TIP3 H223820 1.425 5.720 0.245 -1.0880 1.0645 -2.4878 22416TIP3 OH223821 1.033 8.246 10.039 -0.1570 0.2002 -0.0197 22416TIP3 H123822 1.040 8.176 9.974 0.8962 0.4763 -0.2337 22416TIP3 H223823 1.001 8.321 9.990 0.2557 0.2994 -0.1410 22417TIP3 OH223824 2.154 6.030 3.978 0.3722 0.0029 -0.3895 22417TIP3 H123825 2.219 6.035 3.908 0.7270 -2.2020 -0.2883 22417TIP3 H223826 2.203 5.997 4.053 0.0313 2.4669 1.0374 22418TIP3 OH223827 8.690 5.996 10.903 0.3668 -0.3178 -0.1606 22418TIP3 H123828 8.703 6.029 10.992 -1.0649 -2.3829 0.8997 22418TIP3 H223829 8.655 6.071 10.855 1.8265 1.0423 0.7838 22419TIP3 OH223830 9.119 5.444 9.492 -0.2853 -0.3626 -0.2101 22419TIP3 H123831 9.214 5.447 9.488 -0.3156 0.1859 -0.6616 22419TIP3 H223832 9.099 5.399 9.574 0.3334 2.1938 1.4379 22420TIP3 OH223833 4.354 4.210 3.647 -0.0638 0.2386 -0.4661 22420TIP3 H123834 4.387 4.256 3.725 0.9623 -0.4628 -0.4693 22420TIP3 H223835 4.407 4.131 3.642 -0.4121 0.0686 -1.6407 22421TIP3 OH223836 1.677 4.057 1.394 0.6092 -0.5617 -0.3307 22421TIP3 H123837 1.723 4.140 1.408 -1.3782 0.6370 -0.4602 22421TIP3 H223838 1.744 3.990 1.409 2.3173 1.0446 -0.3282 22422TIP3 OH223839 3.682 1.777 12.599 0.6727 0.0214 0.6651 22422TIP3 H123840 3.734 1.784 12.519 -0.5901 1.5755 -0.0644 22422TIP3 H223841 3.616 1.845 12.591 -0.9558 -1.3195 1.9675 22423TIP3 OH223842 9.886 6.383 11.177 0.1729 -0.1264 0.6285 22423TIP3 H123843 9.905 6.366 11.085 1.2947 0.0222 0.8264 22423TIP3 H223844 9.807 6.331 11.195 -0.8898 0.9270 -0.7667 22424TIP3 OH223845 4.092 4.952 11.144 0.9909 -0.2000 -0.7258 22424TIP3 H123846 4.031 4.915 11.081 0.4391 -0.7456 0.1078 22424TIP3 H223847 4.155 5.001 11.091 0.4093 -0.4534 -1.6710 22425TIP3 OH223848 3.371 0.945 8.388 0.1661 0.0653 -0.2396 22425TIP3 H123849 3.308 1.017 8.391 -1.5836 -1.3651 -0.3676 22425TIP3 H223850 3.386 0.931 8.295 0.2071 0.0315 -0.2281 22426TIP3 OH223851 4.349 6.711 11.424 -0.1096 0.4849 -0.2824 22426TIP3 H123852 4.420 6.763 11.461 -0.4017 1.0834 -0.5457 22426TIP3 H223853 4.377 6.620 11.437 1.6747 0.6840 -2.2020 22427TIP3 OH223854 9.751 8.402 1.414 0.4544 0.3939 0.0062 22427TIP3 H123855 9.696 8.365 1.345 -1.0217 0.2763 1.1770 22427TIP3 H223856 9.819 8.336 1.428 1.2619 0.7754 -1.8316 22428TIP3 OH223857 8.970 0.844 0.450 0.4494 -0.2532 -0.2944 22428TIP3 H123858 8.947 0.778 0.516 0.7136 0.6822 0.7642 22428TIP3 H223859 8.994 0.922 0.501 2.6217 -0.1089 -1.4151 22429TIP3 OH223860 4.323 5.261 1.932 0.7383 -0.1453 0.1523 22429TIP3 H123861 4.235 5.265 1.969 1.5444 1.4502 2.0473 22429TIP3 H223862 4.328 5.336 1.873 0.1605 -1.5123 -1.7754 22430TIP3 OH223863 10.618 6.990 3.907 -0.2929 -0.6993 -0.1903 22430TIP3 H123864 10.701 7.017 3.947 -0.0883 -0.0554 -1.0226 22430TIP3 H223865 10.558 7.062 3.926 -0.1255 -0.2657 -1.2319 22431TIP3 OH223866 8.310 1.339 2.698 -0.1143 -0.1751 -0.4424 22431TIP3 H123867 8.349 1.426 2.700 0.6207 -0.4952 -0.0891 22431TIP3 H223868 8.217 1.353 2.713 0.1032 0.5019 0.3694 22432TIP3 OH223869 6.889 4.529 11.800 -0.0948 -0.5016 0.6072 22432TIP3 H123870 6.863 4.490 11.883 -1.4387 0.4710 0.6689 22432TIP3 H223871 6.811 4.576 11.770 0.1268 -1.3728 -1.5387 22433TIP3 OH223872 1.506 2.325 3.905 0.6070 -0.0138 -0.9553 22433TIP3 H123873 1.513 2.355 3.814 -0.5138 1.9661 -0.4661 22433TIP3 H223874 1.421 2.359 3.934 0.1893 -2.0397 0.3503 22434TIP3 OH223875 7.057 7.457 11.994 0.0589 0.0293 -0.3619 22434TIP3 H123876 6.996 7.524 11.961 -1.4677 -1.0451 0.1673 22434TIP3 H223877 7.047 7.462 12.089 -0.3913 -1.2121 -0.3302 22435TIP3 OH223878 4.077 8.008 1.435 -0.3285 0.0948 -0.0237 22435TIP3 H123879 4.063 7.915 1.454 -1.6723 0.4387 0.7488 22435TIP3 H223880 4.012 8.054 1.488 -0.3799 1.4322 -1.1999 22436TIP3 OH223881 1.913 7.076 9.013 0.6420 0.2248 -0.8189 22436TIP3 H123882 1.958 7.142 8.960 1.7755 -0.8529 -1.2431 22436TIP3 H223883 1.919 6.996 8.962 0.6903 -0.5726 0.3867 22437TIP3 OH223884 4.752 1.014 11.258 0.2288 -0.0906 0.1537 22437TIP3 H123885 4.671 0.994 11.304 0.4025 -2.1026 -0.3226 22437TIP3 H223886 4.815 0.951 11.292 1.0316 0.0810 -0.9600 22438TIP3 OH223887 5.629 0.445 9.160 0.1565 0.1863 -0.5615 22438TIP3 H123888 5.686 0.518 9.186 -0.3219 0.6401 -0.7604 22438TIP3 H223889 5.541 0.483 9.160 -0.2832 -0.7693 0.7417 22439TIP3 OH223890 10.907 7.163 5.088 -0.5750 -0.9775 0.2996 22439TIP3 H123891 10.987 7.132 5.046 0.0118 3.1519 -2.0984 22439TIP3 H223892 10.838 7.146 5.024 -0.3759 1.6036 -0.6887 22440TIP3 OH223893 0.214 10.017 3.644 -0.4598 0.0694 -0.0353 22440TIP3 H123894 0.193 10.034 3.553 0.5458 1.1694 -0.0968 22440TIP3 H223895 0.212 9.922 3.653 -3.7215 0.0173 -0.3817 22441TIP3 OH223896 0.582 4.368 12.334 0.3333 0.6600 -0.1527 22441TIP3 H123897 0.661 4.396 12.381 0.4565 -0.5253 0.3589 22441TIP3 H223898 0.605 4.376 12.241 0.4523 1.9781 -0.0282 22442TIP3 OH223899 10.977 1.025 0.236 -0.5790 0.0517 -0.2739 22442TIP3 H123900 10.938 1.111 0.249 -1.8595 -0.2339 -2.0414 22442TIP3 H223901 11.067 1.035 0.268 -1.1637 1.5590 1.0467 22443TIP3 OH223902 3.499 7.538 0.921 -0.1943 -0.0147 0.0726 22443TIP3 H123903 3.495 7.610 0.984 0.1441 -0.1876 0.2969 22443TIP3 H223904 3.408 7.510 0.912 -0.4915 1.1649 -0.8872 22444TIP3 OH223905 1.514 0.580 9.289 -0.2370 -0.3064 -0.0254 22444TIP3 H123906 1.469 0.570 9.372 -0.4831 -2.2277 -0.3442 22444TIP3 H223907 1.447 0.613 9.229 -0.0769 1.0119 0.4872 22445TIP3 OH223908 3.215 0.406 10.006 -0.2278 0.9750 0.1211 22445TIP3 H123909 3.287 0.438 9.952 -0.7209 1.4183 -0.2754 22445TIP3 H223910 3.253 0.333 10.055 0.3376 0.8435 -0.5040 22446TIP3 OH223911 9.444 2.992 12.117 0.2235 -0.3540 -0.3515 22446TIP3 H123912 9.369 3.051 12.103 -0.1270 -1.2947 -3.0462 22446TIP3 H223913 9.501 3.040 12.177 -0.8196 2.0267 -1.1217 22447TIP3 OH223914 9.356 2.855 10.559 -0.0597 -0.0383 -0.5780 22447TIP3 H123915 9.421 2.822 10.622 -0.2618 2.2340 0.9174 22447TIP3 H223916 9.408 2.882 10.484 0.7679 1.3693 0.4401 22448TIP3 OH223917 9.643 10.925 8.812 0.5528 0.3693 -0.6033 22448TIP3 H123918 9.714 10.908 8.873 0.0105 0.0231 -0.0576 22448TIP3 H223919 9.621 10.840 8.775 -0.2731 0.2964 0.0178 22449TIP3 OH223920 2.523 2.521 4.405 0.0236 0.4599 0.1079 22449TIP3 H123921 2.612 2.508 4.438 -0.5827 -1.0487 1.2848 22449TIP3 H223922 2.496 2.606 4.439 1.3544 1.4093 -1.1238 22450TIP3 OH223923 10.361 8.664 1.415 -0.2939 -0.3953 -0.1208 22450TIP3 H123924 10.411 8.615 1.350 0.5907 1.2242 -0.6987 22450TIP3 H223925 10.422 8.676 1.488 -0.9505 -1.3023 0.6039 22451TIP3 OH223926 0.693 3.544 9.686 0.4041 -0.4170 -0.7565 22451TIP3 H123927 0.772 3.490 9.695 -0.0209 -0.8616 0.5321 22451TIP3 H223928 0.632 3.508 9.749 -0.7629 0.0823 -1.5634 22452TIP3 OH223929 7.192 6.047 8.891 -0.1294 -0.2555 0.0613 22452TIP3 H123930 7.208 6.009 8.978 -1.5915 -4.2928 -1.2387 22452TIP3 H223931 7.278 6.049 8.850 0.0660 -1.9322 0.3359 22453TIP3 OH223932 6.602 5.448 1.473 0.2687 0.4151 0.2758 22453TIP3 H123933 6.535 5.515 1.484 -0.9268 -0.6926 -0.1028 22453TIP3 H223934 6.682 5.497 1.451 -0.2824 1.7823 1.2024 22454TIP3 OH223935 7.992 7.984 12.654 0.5376 -0.0817 0.6268 22454TIP3 H123936 7.944 7.923 12.597 -0.8070 -0.0042 1.6197 22454TIP3 H223937 7.963 8.071 12.626 2.6791 0.1922 -0.9855 22455TIP3 OH223938 8.347 0.947 11.625 -0.3845 0.7527 -0.2011 22455TIP3 H123939 8.382 0.910 11.544 -0.8156 -1.0320 0.3903 22455TIP3 H223940 8.423 0.958 11.682 -0.2960 0.4312 -0.2555 22456TIP3 OH223941 2.702 0.157 11.823 0.3018 0.4120 0.0789 22456TIP3 H123942 2.658 0.241 11.827 -0.2288 0.1854 -0.7346 22456TIP3 H223943 2.751 0.151 11.905 -0.6498 0.9614 0.6981 22457TIP3 OH223944 0.835 8.681 3.995 -0.0319 -0.7328 0.1745 22457TIP3 H123945 0.751 8.636 3.987 0.0902 -1.0758 0.7712 22457TIP3 H223946 0.894 8.632 3.938 -0.7350 0.8120 -1.9885 22458TIP3 OH223947 10.962 3.625 2.615 -0.5310 0.3395 -0.3996 22458TIP3 H123948 10.948 3.647 2.524 1.0621 -0.4340 -0.8719 22458TIP3 H223949 11.013 3.544 2.613 -0.7578 0.1080 1.1800 22459TIP3 OH223950 8.248 5.619 3.232 -0.3219 0.2586 0.2326 22459TIP3 H123951 8.250 5.556 3.160 0.0296 -0.7608 1.1042 22459TIP3 H223952 8.276 5.569 3.308 1.3655 1.8182 0.6992 22460TIP3 OH223953 6.869 4.673 12.619 0.1840 -0.2677 -0.2920 22460TIP3 H123954 6.885 4.605 12.684 -0.7170 0.8294 1.1391 22460TIP3 H223955 6.913 4.642 12.540 1.5496 -1.5220 0.9105 22461TIP3 OH223956 6.957 3.254 8.989 0.6207 -0.0404 0.3114 22461TIP3 H123957 6.983 3.198 8.915 -0.3795 -0.2607 0.1090 22461TIP3 H223958 6.874 3.216 9.019 1.5821 -0.7054 2.3405 22462TIP3 OH223959 9.454 0.062 9.048 -0.1001 -0.4479 -0.2030 22462TIP3 H123960 9.500 -0.022 9.041 -0.0769 -0.4433 -0.1109 22462TIP3 H223961 9.382 0.055 8.986 0.4039 -0.2057 -0.8300 22463TIP3 OH223962 8.557 0.977 2.325 -0.0321 -0.5771 -0.4302 22463TIP3 H123963 8.642 0.934 2.329 1.0419 1.4823 0.8310 22463TIP3 H223964 8.517 0.959 2.411 -0.5389 -0.8669 -0.7206 22464TIP3 OH223965 6.993 4.685 10.431 -0.5749 0.4332 -0.3415 22464TIP3 H123966 7.073 4.721 10.469 0.1013 -1.2480 -0.1115 22464TIP3 H223967 7.015 4.672 10.339 -1.1370 1.4395 -0.6397 22465TIP3 OH223968 3.075 2.199 11.901 -0.3795 -0.0256 0.3149 22465TIP3 H123969 2.979 2.195 11.895 -0.4001 -0.4570 0.8289 22465TIP3 H223970 3.092 2.236 11.988 -0.0822 2.4637 -0.7247 22466TIP3 OH223971 3.662 1.636 2.071 0.3281 0.8167 -0.7374 22466TIP3 H123972 3.657 1.540 2.068 -0.2844 0.7270 1.4401 22466TIP3 H223973 3.754 1.654 2.086 0.6041 0.6504 -2.0638 22467TIP3 OH223974 1.240 2.977 10.946 -0.3840 -0.6122 -0.1796 22467TIP3 H123975 1.189 2.945 11.020 0.1255 -0.3580 0.2856 22467TIP3 H223976 1.328 2.941 10.959 0.3159 1.2388 0.5792 22468TIP3 OH223977 5.092 4.705 8.813 0.0845 -0.1634 -0.0048 22468TIP3 H123978 5.110 4.759 8.736 0.6392 -0.5376 -0.1486 22468TIP3 H223979 5.165 4.724 8.873 0.7580 -1.3696 -0.4059 22469TIP3 OH223980 2.901 6.497 1.019 0.0073 -0.4549 -0.2248 22469TIP3 H123981 2.872 6.588 1.024 0.9397 -0.1592 -0.1901 22469TIP3 H223982 2.848 6.452 1.085 1.4061 0.5646 1.6837 22470TIP3 OH223983 11.090 8.012 8.557 -0.4599 -0.1263 0.3397 22470TIP3 H123984 11.182 8.021 8.531 -1.0388 1.1950 -1.4431 22470TIP3 H223985 11.052 7.954 8.491 -0.9902 -0.4639 0.9269 22471TIP3 OH223986 4.924 11.368 0.988 -0.0008 0.4890 -0.4461 22471TIP3 H123987 5.014 11.365 0.955 -0.1050 -0.6840 -0.6963 22471TIP3 H223988 4.877 11.306 0.932 -1.2314 1.9367 -1.0592 22472TIP3 OH223989 2.095 3.814 2.138 0.1575 0.1278 0.6949 22472TIP3 H123990 2.158 3.885 2.123 -2.2699 2.0016 -1.6585 22472TIP3 H223991 2.048 3.841 2.217 -0.9536 1.4289 -0.3505 22473TIP3 OH223992 4.052 9.175 3.230 0.0932 -0.4208 -0.3854 22473TIP3 H123993 4.014 9.262 3.219 2.0735 0.2677 -2.4934 22473TIP3 H223994 4.105 9.162 3.151 0.5477 -3.1915 0.2868 22474TIP3 OH223995 1.387 4.586 0.548 -0.2478 0.3823 -0.0855 22474TIP3 H123996 1.447 4.639 0.495 0.5940 -0.4344 0.0185 22474TIP3 H223997 1.438 4.509 0.571 -1.2862 -0.2363 0.1985 22475TIP3 OH223998 10.368 8.971 2.219 0.4846 -0.2378 -0.2365 22475TIP3 H123999 10.370 9.011 2.306 0.4605 -0.6965 -0.0246 22475TIP3 H224000 10.275 8.963 2.198 0.4792 1.1083 -0.8857 22476TIP3 OH224001 0.332 2.125 1.732 0.1308 -0.1591 -0.5535 22476TIP3 H124002 0.241 2.154 1.719 0.1178 0.5933 0.9780 22476TIP3 H224003 0.382 2.178 1.670 -0.3968 -0.0158 -0.8678 22477TIP3 OH224004 0.819 9.497 2.590 0.1358 0.2728 -0.8013 22477TIP3 H124005 0.884 9.556 2.628 -0.6859 1.3937 -1.0789 22477TIP3 H224006 0.830 9.415 2.638 0.9323 0.8217 -0.0143 22478TIP3 OH224007 0.122 6.571 12.069 -0.1502 -0.1438 0.3280 22478TIP3 H124008 0.164 6.653 12.095 1.0200 -0.7337 0.3398 22478TIP3 H224009 0.170 6.503 12.116 -2.2858 -0.7313 1.7919 22479TIP3 OH224010 0.681 7.459 9.609 -0.4889 0.1586 0.3408 22479TIP3 H124011 0.729 7.484 9.530 -0.5034 -0.8266 0.0107 22479TIP3 H224012 0.729 7.501 9.680 -0.1724 0.6300 -0.1401 22480TIP3 OH224013 5.503 0.394 9.980 0.2289 -0.0931 -0.4805 22480TIP3 H124014 5.561 0.332 9.938 1.1620 1.1036 -1.0307 22480TIP3 H224015 5.421 0.346 9.994 0.6413 -1.1715 -1.6423 22481TIP3 OH224016 5.963 9.700 3.711 -0.4679 -0.0165 -0.9448 22481TIP3 H124017 5.930 9.786 3.738 -2.0379 -1.0763 0.8496 22481TIP3 H224018 6.043 9.688 3.762 0.0446 0.6001 -1.6051 22482TIP3 OH224019 5.927 6.096 3.541 -0.8285 -0.5862 -0.4906 22482TIP3 H124020 5.983 6.094 3.463 0.6330 0.7411 0.4869 22482TIP3 H224021 5.918 6.004 3.566 0.5035 -0.8607 -0.9491 22483TIP3 OH224022 9.107 9.417 10.038 0.0746 0.2100 0.0002 22483TIP3 H124023 9.099 9.513 10.035 0.5787 0.3498 1.9786 22483TIP3 H224024 9.176 9.401 10.101 0.3022 -1.4812 -0.6342 22484TIP3 OH224025 5.843 10.456 8.975 -0.8394 0.5405 -0.6706 22484TIP3 H124026 5.851 10.426 8.885 -0.7515 -0.4212 -0.3571 22484TIP3 H224027 5.828 10.376 9.026 -1.3344 1.1115 0.1159 22485TIP3 OH224028 6.536 2.916 1.966 -0.1856 0.3919 -0.1369 22485TIP3 H124029 6.631 2.903 1.954 -0.0128 2.7212 -2.0058 22485TIP3 H224030 6.500 2.915 1.877 -1.7317 0.8012 0.4533 22486TIP3 OH224031 7.005 5.066 1.951 0.1494 0.4103 -0.6988 22486TIP3 H124032 6.980 5.158 1.948 1.3314 0.7750 -0.0828 22486TIP3 H224033 6.938 5.021 1.900 0.8374 1.9082 -3.0941 22487TIP3 OH224034 2.279 0.382 2.093 1.2198 0.4359 -0.1659 22487TIP3 H124035 2.256 0.411 2.005 -0.2074 -0.8414 -0.2621 22487TIP3 H224036 2.358 0.328 2.080 0.3706 -0.6817 -0.8497 22488TIP3 OH224037 0.046 11.066 3.643 0.0424 -0.0870 0.5917 22488TIP3 H124038 0.082 11.049 3.556 0.0266 -0.4805 0.6623 22488TIP3 H224039 0.108 11.126 3.684 0.2497 -0.2097 0.4557 22489TIP3 OH224040 2.054 2.568 4.566 0.3822 0.3872 -0.5084 22489TIP3 H124041 1.964 2.594 4.547 -0.2309 -0.7356 0.6830 22489TIP3 H224042 2.046 2.503 4.636 2.2173 1.4784 0.8175 22490TIP3 OH224043 4.758 7.861 2.361 -0.0042 -0.8357 -0.7091 22490TIP3 H124044 4.851 7.870 2.339 -0.3929 1.5677 -1.7122 22490TIP3 H224045 4.719 7.822 2.282 -0.0983 -0.1322 -1.0205 22491TIP3 OH224046 3.594 0.444 9.066 0.3586 0.4270 0.0088 22491TIP3 H124047 3.563 0.528 9.031 1.1618 1.0867 0.8439 22491TIP3 H224048 3.517 0.404 9.106 0.1364 1.1352 0.2985 22492TIP3 OH224049 8.649 5.428 12.394 0.1317 0.2941 -0.2659 22492TIP3 H124050 8.605 5.510 12.414 -0.5228 -0.1136 -0.0193 22492TIP3 H224051 8.595 5.387 12.327 -1.5365 -1.5367 2.0190 22493TIP3 OH224052 6.991 11.346 8.650 -0.3749 -0.3867 0.7217 22493TIP3 H124053 7.039 11.395 8.717 1.1640 -0.5708 -0.2218 22493TIP3 H224054 6.924 11.408 8.619 0.1075 0.3415 1.1150 22494TIP3 OH224055 3.380 3.798 11.523 0.0299 0.1345 0.2026 22494TIP3 H124056 3.386 3.843 11.607 -0.4553 0.9561 -0.1900 22494TIP3 H224057 3.345 3.864 11.463 -0.6437 -0.7587 -0.4063 22495TIP3 OH224058 0.133 4.155 2.099 0.2592 0.6552 -0.9813 22495TIP3 H124059 0.157 4.147 2.006 1.4348 1.5041 -0.7612 22495TIP3 H224060 0.217 4.160 2.145 -0.2993 2.6130 -0.0854 22496TIP3 OH224061 2.794 3.766 0.784 -0.2293 0.1448 0.2857 22496TIP3 H124062 2.849 3.788 0.710 0.3789 2.3212 1.3276 22496TIP3 H224063 2.707 3.800 0.761 -0.7471 -1.6120 -0.5421 22497TIP3 OH224064 5.350 3.143 4.392 0.0120 -0.5066 0.0119 22497TIP3 H124065 5.331 3.201 4.318 0.9548 -1.6791 -1.1831 22497TIP3 H224066 5.289 3.171 4.460 -1.7828 -0.2234 -1.6320 22498TIP3 OH224067 10.319 1.157 10.226 0.0610 0.2870 -0.0518 22498TIP3 H124068 10.305 1.176 10.134 -0.4146 -0.5378 -0.1617 22498TIP3 H224069 10.287 1.068 10.237 1.0694 -0.0078 0.6891 22499TIP3 OH224070 7.296 3.234 11.061 -0.1632 0.5647 0.5025 22499TIP3 H124071 7.236 3.287 11.114 -2.2229 -1.0408 -0.1103 22499TIP3 H224072 7.254 3.228 10.976 0.0166 -1.9773 0.5317 22500TIP3 OH224073 0.108 2.476 2.515 0.0382 0.1908 0.2460 22500TIP3 H124074 0.200 2.467 2.490 -0.2034 -1.2431 -0.1904 22500TIP3 H224075 0.103 2.564 2.553 1.9680 -0.3357 1.9189 22501TIP3 OH224076 10.248 4.626 9.863 0.4076 -0.0703 0.1355 22501TIP3 H124077 10.230 4.710 9.820 1.6944 0.3656 0.3920 22501TIP3 H224078 10.321 4.645 9.922 2.5989 -1.9438 -1.7473 22502TIP3 OH224079 1.888 3.683 10.122 -0.2834 -0.0545 0.2349 22502TIP3 H124080 1.799 3.715 10.135 0.6644 2.5586 0.8565 22502TIP3 H224081 1.893 3.664 10.028 -1.2414 0.6272 0.0339 22503TIP3 OH224082 0.613 2.123 9.317 -0.0482 -0.3243 -0.2575 22503TIP3 H124083 0.614 2.156 9.227 -0.5698 1.2255 0.2760 22503TIP3 H224084 0.540 2.169 9.359 -1.2959 -2.7140 0.3765 22504TIP3 OH224085 6.570 10.304 11.158 0.0516 -0.3668 -0.0487 22504TIP3 H124086 6.511 10.380 11.154 0.2903 -0.2334 -1.0934 22504TIP3 H224087 6.539 10.255 11.235 -0.8747 0.1477 -0.0727 22505TIP3 OH224088 9.198 11.804 4.488 0.2414 0.3884 -0.3091 22505TIP3 H124089 9.145 11.875 4.522 1.7353 0.2652 2.6436 22505TIP3 H224090 9.145 11.725 4.500 -0.3338 0.6672 -0.9756 22506TIP3 OH224091 11.717 6.236 8.403 -0.1994 -0.0482 -0.1242 22506TIP3 H124092 11.773 6.264 8.475 1.4589 0.5422 -1.5893 22506TIP3 H224093 11.713 6.140 8.412 1.9892 -0.2358 -0.5947 22507TIP3 OH224094 1.677 9.775 4.219 -0.1100 0.4373 0.9816 22507TIP3 H124095 1.612 9.767 4.148 -1.2065 2.0471 1.7311 22507TIP3 H224096 1.642 9.720 4.289 -0.7478 1.3279 1.3965 22508TIP3 OH224097 1.425 10.378 1.252 0.2368 0.2593 0.0862 22508TIP3 H124098 1.398 10.418 1.169 -1.6142 -1.8338 -0.4010 22508TIP3 H224099 1.391 10.438 1.319 -3.1613 -0.6646 -0.6000 22509TIP3 OH224100 1.000 4.139 2.829 0.3673 -0.0680 0.0326 22509TIP3 H124101 0.981 4.046 2.838 2.0534 -0.5400 -0.9368 22509TIP3 H224102 0.969 4.178 2.911 1.6338 -1.8278 1.4302 22510TIP3 OH224103 0.150 11.226 4.512 -0.2620 0.3072 0.0171 22510TIP3 H124104 0.059 11.244 4.487 -0.4401 1.4181 1.3876 22510TIP3 H224105 0.202 11.270 4.445 -0.7157 -0.1651 -0.6667 22511TIP3 OH224106 2.438 7.957 0.275 -0.3364 0.1228 -0.5115 22511TIP3 H124107 2.496 8.031 0.257 1.4567 -1.0853 0.0387 22511TIP3 H224108 2.388 7.984 0.352 0.3971 0.6973 -0.2228 22512TIP3 OH224109 0.420 3.062 11.494 -0.4044 0.1998 0.3873 22512TIP3 H124110 0.343 3.015 11.464 -0.3339 -0.1402 0.7326 22512TIP3 H224111 0.453 3.010 11.567 1.3507 -0.8356 -1.0541 22513TIP3 OH224112 9.376 9.548 0.627 0.3428 0.0619 -0.8360 22513TIP3 H124113 9.324 9.539 0.707 1.2751 0.1369 -0.2049 22513TIP3 H224114 9.316 9.522 0.556 -0.6941 0.6312 -0.1910 22514TIP3 OH224115 10.303 5.149 1.910 -0.5260 0.5239 -0.3349 22514TIP3 H124116 10.275 5.133 2.000 -2.0216 -1.0112 -1.0136 22514TIP3 H224117 10.281 5.240 1.893 -3.3042 -0.0354 -0.1362 22515TIP3 OH224118 10.494 9.328 11.028 0.2134 0.3827 0.8192 22515TIP3 H124119 10.454 9.330 10.941 -1.7755 -2.4631 1.4790 22515TIP3 H224120 10.519 9.418 11.046 -1.8569 1.5580 -1.5878 22516TIP3 OH224121 7.527 2.318 12.020 0.0049 0.0705 0.0205 22516TIP3 H124122 7.454 2.264 12.050 0.1410 0.0667 0.3605 22516TIP3 H224123 7.589 2.316 12.094 0.6262 -0.4320 -0.4979 22517TIP3 OH224124 6.733 1.721 0.107 0.2388 0.3646 0.3844 22517TIP3 H124125 6.654 1.773 0.123 0.7466 1.6658 -1.0798 22517TIP3 H224126 6.799 1.785 0.079 0.9861 -1.0103 -1.2162 22518TIP3 OH224127 11.483 4.355 1.188 -0.1806 0.1028 0.2668 22518TIP3 H124128 11.398 4.378 1.225 -0.1853 0.5125 0.0061 22518TIP3 H224129 11.465 4.326 1.099 -0.3188 -2.1048 0.9469 22519TIP3 OH224130 0.695 10.764 9.276 0.6706 0.3928 -0.0038 22519TIP3 H124131 0.704 10.668 9.275 0.7935 0.3832 1.0805 22519TIP3 H224132 0.717 10.791 9.187 1.7818 -0.4874 -0.0142 22520TIP3 OH224133 1.023 0.216 4.068 -0.3057 -0.2836 -0.4531 22520TIP3 H124134 1.091 0.227 4.135 -0.8267 -1.2046 0.2478 22520TIP3 H224135 1.050 0.139 4.019 -0.6526 -0.4331 -0.4117 22521TIP3 OH224136 5.861 6.308 3.692 0.0149 -0.1832 -0.3568 22521TIP3 H124137 5.910 6.241 3.645 1.8177 0.9437 -0.1798 22521TIP3 H224138 5.849 6.378 3.627 -0.2086 0.0899 -0.0241 22522TIP3 OH224139 1.713 1.266 3.169 0.1331 0.0658 0.4715 22522TIP3 H124140 1.777 1.286 3.237 1.6066 1.8298 -1.3172 22522TIP3 H224141 1.646 1.334 3.179 0.5737 0.5874 -0.0961 22523TIP3 OH224142 3.907 8.080 0.099 0.2974 -0.4729 -0.3531 22523TIP3 H124143 3.859 8.047 0.024 2.0306 -0.7868 -1.3722 22523TIP3 H224144 3.881 8.172 0.107 0.0505 -0.4592 -1.2940 22524TIP3 OH224145 2.680 1.470 2.251 0.4805 -0.4369 0.4658 22524TIP3 H124146 2.669 1.425 2.167 1.9091 -1.9683 1.0303 22524TIP3 H224147 2.774 1.483 2.259 0.4805 -1.2413 2.2505 22525TIP3 OH224148 0.527 7.477 0.825 -0.0922 0.1374 0.2709 22525TIP3 H124149 0.475 7.539 0.775 0.7255 -0.2049 -1.0558 22525TIP3 H224150 0.617 7.488 0.793 0.4943 -0.0160 1.7545 22526TIP3 OH224151 6.661 2.771 3.896 -0.3675 -0.1797 -0.3578 22526TIP3 H124152 6.629 2.769 3.805 1.9084 0.4428 -1.2236 22526TIP3 H224153 6.689 2.861 3.910 1.6359 -0.8295 0.0841 22527TIP3 OH224154 10.851 1.936 1.365 0.1402 -0.0737 -0.1074 22527TIP3 H124155 10.832 1.844 1.381 1.5576 -0.2990 0.4702 22527TIP3 H224156 10.900 1.937 1.283 -1.6112 0.4122 -1.1967 22528TIP3 OH224157 9.599 4.142 0.625 0.3239 0.7706 -0.2019 22528TIP3 H124158 9.587 4.094 0.707 -0.0948 2.3047 0.6535 22528TIP3 H224159 9.690 4.171 0.627 -0.2924 2.7616 0.8329 22529TIP3 OH224160 6.778 0.306 2.932 0.3332 0.1054 -0.3622 22529TIP3 H124161 6.698 0.264 2.900 1.3362 -1.6165 -0.7777 22529TIP3 H224162 6.782 0.280 3.024 -0.2694 1.3653 0.0455 22530TIP3 OH224163 3.686 7.086 1.534 -0.0019 -0.4093 0.1663 22530TIP3 H124164 3.766 7.113 1.579 -0.3928 -0.0174 0.6309 22530TIP3 H224165 3.717 7.050 1.450 0.6597 -0.2894 0.3552 22531TIP3 OH224166 0.228 9.132 8.933 0.7338 -0.1593 -0.1878 22531TIP3 H124167 0.160 9.147 9.000 0.9643 1.3841 -0.2510 22531TIP3 H224168 0.302 9.186 8.962 0.8275 0.5776 -1.6773 22532TIP3 OH224169 6.836 3.465 1.056 0.5240 0.1994 1.0356 22532TIP3 H124170 6.831 3.381 1.010 -0.0708 1.7413 -1.9686 22532TIP3 H224171 6.754 3.472 1.105 -0.7860 0.2228 -1.0628 22533TIP3 OH224172 10.888 6.452 4.894 0.7214 -0.0378 -0.0947 22533TIP3 H124173 10.824 6.504 4.943 -0.0101 -1.4085 0.4717 22533TIP3 H224174 10.952 6.516 4.863 -0.2215 1.2110 0.4232 22534TIP3 OH224175 7.404 3.208 4.753 -0.2027 0.7264 0.3612 22534TIP3 H124176 7.386 3.244 4.666 1.4376 1.3503 0.2550 22534TIP3 H224177 7.463 3.134 4.737 -0.9149 0.0221 0.8591 22535TIP3 OH224178 3.626 10.743 3.291 0.0573 0.2447 -0.2827 22535TIP3 H124179 3.670 10.659 3.306 -1.4997 -0.8721 -1.5598 22535TIP3 H224180 3.594 10.737 3.201 -0.9483 1.8150 -0.0695 22536TIP3 OH224181 8.909 0.734 2.640 -0.1207 0.1584 -0.4681 22536TIP3 H124182 8.888 0.688 2.559 1.3951 -0.7211 -0.3851 22536TIP3 H224183 8.955 0.670 2.694 -0.2611 1.0115 0.7209 22537TIP3 OH224184 11.278 4.863 1.881 0.7788 -0.2895 0.2241 22537TIP3 H124185 11.241 4.776 1.893 1.2560 -0.7377 -1.3119 22537TIP3 H224186 11.341 4.853 1.811 1.1621 1.2194 0.3090 22538TIP3 OH224187 11.863 3.925 4.017 -0.2479 -0.6385 -0.0902 22538TIP3 H124188 11.868 3.830 4.007 -0.6207 -0.9396 2.0923 22538TIP3 H224189 11.773 3.947 3.993 -0.5906 -1.0579 0.7703 22539TIP3 OH224190 1.297 0.242 9.104 0.0340 0.0083 -0.3744 22539TIP3 H124191 1.350 0.165 9.124 -0.8205 -0.7214 -0.8379 22539TIP3 H224192 1.225 0.238 9.167 -1.0890 -0.6911 -1.6509 22540TIP3 OH224193 1.529 1.139 11.934 -0.3298 -0.7855 -0.4125 22540TIP3 H124194 1.510 1.222 11.978 1.6459 -0.1983 -0.5563 22540TIP3 H224195 1.534 1.161 11.841 -0.6033 -1.2337 -0.5357 22541TIP3 OH224196 11.523 11.312 8.084 0.4921 0.3755 0.5313 22541TIP3 H124197 11.447 11.262 8.114 0.7444 0.7607 1.8797 22541TIP3 H224198 11.494 11.404 8.087 0.2272 0.3879 -1.3466 22542TIP3 OH224199 3.276 1.295 2.780 -0.4869 -0.1215 -0.2180 22542TIP3 H124200 3.190 1.327 2.753 -0.6719 0.2084 0.7224 22542TIP3 H224201 3.314 1.257 2.701 -1.4797 -0.2362 -0.6478 22543TIP3 OH224202 0.669 11.190 3.670 -0.2645 0.5316 -0.3486 22543TIP3 H124203 0.713 11.144 3.599 -0.2848 3.2851 -2.2742 22543TIP3 H224204 0.582 11.150 3.674 1.0720 -2.5801 1.1640 22544TIP3 OH224205 8.015 7.436 1.288 -0.1949 -0.0257 0.3169 22544TIP3 H124206 7.988 7.457 1.377 -0.1558 1.3776 0.0143 22544TIP3 H224207 8.107 7.409 1.296 -0.1035 0.3827 0.6546 22545TIP3 OH224208 11.269 10.695 2.985 -0.2175 0.1903 -0.3398 22545TIP3 H124209 11.202 10.757 3.013 -0.0227 0.0269 0.5273 22545TIP3 H224210 11.346 10.719 3.036 -0.7389 -2.0995 1.7066 22546TIP3 OH224211 7.403 5.263 8.806 -0.4684 -0.5674 0.3713 22546TIP3 H124212 7.360 5.209 8.740 -0.1520 -1.0413 0.5493 22546TIP3 H224213 7.417 5.204 8.880 0.7074 -0.4900 0.2306 22547TIP3 OH224214 3.568 10.232 3.969 0.0218 -0.6558 -0.1247 22547TIP3 H124215 3.542 10.140 3.971 -0.2487 -0.6077 -1.0084 22547TIP3 H224216 3.530 10.270 4.048 1.4748 -1.6381 1.1163 22548TIP3 OH224217 1.718 10.754 11.108 -0.2978 -0.4186 -0.4800 22548TIP3 H124218 1.812 10.737 11.109 -0.2480 -0.1383 0.1102 22548TIP3 H224219 1.710 10.845 11.137 -0.6790 -0.0605 -1.6743 22549TIP3 OH224220 4.690 1.799 3.581 0.3394 -0.2110 0.0376 22549TIP3 H124221 4.705 1.708 3.606 0.4818 -0.3577 -0.5738 22549TIP3 H224222 4.777 1.839 3.586 0.5786 -0.5237 -1.3405 22550TIP3 OH224223 3.224 6.905 1.231 -0.1721 -0.0083 -0.2961 22550TIP3 H124224 3.230 6.942 1.143 -3.3935 -0.6363 -0.8838 22550TIP3 H224225 3.232 6.811 1.218 -0.5047 -0.0938 0.0941 22551TIP3 OH224226 5.445 7.146 8.150 0.9243 -0.1475 -0.5286 22551TIP3 H124227 5.444 7.051 8.157 1.3252 -0.1010 0.3316 22551TIP3 H224228 5.532 7.167 8.117 2.6127 0.1037 3.4739 22552TIP3 OH224229 7.049 9.464 11.484 0.4029 -0.2500 -0.6470 22552TIP3 H124230 7.098 9.381 11.485 1.1610 0.1515 1.9197 22552TIP3 H224231 7.021 9.476 11.574 -3.5117 0.1693 -1.7313 22553TIP3 OH224232 2.334 3.729 12.778 -0.3278 -0.1154 0.0292 22553TIP3 H124233 2.346 3.794 12.708 0.7256 0.1894 0.4787 22553TIP3 H224234 2.421 3.719 12.817 -0.6109 -1.3165 0.3991 22554TIP3 OH224235 7.687 9.461 9.568 0.2419 0.5879 0.3826 22554TIP3 H124236 7.645 9.523 9.627 -0.7154 -0.7380 1.1580 22554TIP3 H224237 7.615 9.421 9.520 0.8486 0.2342 -0.2509 22555TIP3 OH224238 9.333 8.227 3.638 -0.2654 -0.0537 0.3687 22555TIP3 H124239 9.278 8.304 3.629 0.6658 0.5200 -0.6486 22555TIP3 H224240 9.386 8.244 3.717 -0.7139 -0.0812 0.6773 22556TIP3 OH224241 1.943 7.968 0.719 0.1762 0.1347 0.0325 22556TIP3 H124242 1.890 8.018 0.781 0.0282 -1.2103 1.0318 22556TIP3 H224243 1.883 7.904 0.682 1.2702 -2.2562 2.1110 22557TIP3 OH224244 7.255 4.901 11.431 0.2975 -0.4829 0.4591 22557TIP3 H124245 7.324 4.854 11.384 -0.6756 -2.1535 0.6197 22557TIP3 H224246 7.264 4.872 11.522 0.9810 1.2751 0.9727 22558TIP3 OH224247 3.324 0.862 9.432 0.2713 0.1669 -0.4305 22558TIP3 H124248 3.249 0.805 9.415 0.1492 0.2687 -0.2281 22558TIP3 H224249 3.290 0.930 9.490 0.6465 -0.0635 0.0549 22559TIP3 OH224250 0.884 2.956 8.783 0.0895 0.0224 0.1632 22559TIP3 H124251 0.847 3.015 8.718 -0.7731 1.3433 1.7677 22559TIP3 H224252 0.822 2.959 8.856 2.4811 0.9853 2.2719 22560TIP3 OH224253 0.145 9.539 12.007 0.0161 -0.6874 0.3739 22560TIP3 H124254 0.080 9.504 12.068 -0.1839 -1.9448 -0.5146 22560TIP3 H224255 0.132 9.488 11.926 1.0207 0.1543 -0.3477 22561TIP3 OH224256 2.236 1.107 3.520 0.6860 -0.0513 -0.0720 22561TIP3 H124257 2.321 1.143 3.497 0.8578 0.2095 0.9212 22561TIP3 H224258 2.193 1.177 3.570 0.0950 -0.3691 -0.1198 22562TIP3 OH224259 8.876 3.286 4.057 0.0918 0.2434 0.5815 22562TIP3 H124260 8.827 3.332 4.125 -1.1685 -0.6079 0.2837 22562TIP3 H224261 8.836 3.315 3.975 0.7254 0.2552 0.2714 22563TIP3 OH224262 7.044 5.752 10.916 -0.2012 -0.0007 -0.1627 22563TIP3 H124263 7.098 5.675 10.897 -0.9311 -0.3182 -1.0356 22563TIP3 H224264 7.005 5.733 11.002 1.0494 0.2325 0.4757 22564TIP3 OH224265 4.014 9.421 8.585 0.0084 0.1077 -0.4409 22564TIP3 H124266 4.085 9.454 8.529 0.4959 0.6281 0.4609 22564TIP3 H224267 3.936 9.427 8.530 0.3911 1.0679 -0.9177 22565TIP3 OH224268 1.031 9.155 10.622 -0.3480 0.1047 0.3859 22565TIP3 H124269 0.970 9.085 10.646 -2.5637 1.1890 -1.6631 22565TIP3 H224270 1.092 9.113 10.562 -0.8330 -0.3799 0.2162 22566TIP3 OH224271 3.374 10.874 11.549 -0.1416 0.4660 0.0235 22566TIP3 H124272 3.407 10.911 11.467 0.4239 2.7866 1.1804 22566TIP3 H224273 3.281 10.893 11.549 -0.3107 -0.3574 -0.4747 22567TIP3 OH224274 8.731 11.695 3.097 -0.2607 0.3178 -0.0542 22567TIP3 H124275 8.721 11.605 3.130 2.4170 -1.0793 -2.5199 22567TIP3 H224276 8.648 11.714 3.054 -0.6716 -1.3003 -0.0471 22568TIP3 OH224277 0.322 3.591 2.157 -0.1245 -0.9240 0.1905 22568TIP3 H124278 0.384 3.587 2.085 -0.2931 -0.4117 0.0154 22568TIP3 H224279 0.300 3.499 2.175 -0.6570 -1.0277 -0.8978 22569TIP3 OH224280 8.801 4.979 12.205 0.5397 0.6345 -0.3274 22569TIP3 H124281 8.868 4.915 12.181 1.5389 2.0667 -1.5491 22569TIP3 H224282 8.734 4.971 12.137 -1.2453 -1.6119 1.5083 22570TIP3 OH224283 7.107 8.063 2.538 -0.1842 -0.2729 0.5699 22570TIP3 H124284 7.136 8.022 2.620 1.0560 -0.2866 0.1398 22570TIP3 H224285 7.091 7.989 2.479 -1.0237 -0.2594 0.7659 22571TIP3 OH224286 3.188 4.279 8.371 0.0514 0.0563 0.0752 22571TIP3 H124287 3.223 4.209 8.426 -2.4717 -0.1504 1.5669 22571TIP3 H224288 3.243 4.355 8.391 0.4694 -0.5521 1.3011 22572TIP3 OH224289 9.121 11.332 8.719 -0.3085 -0.1261 -0.2383 22572TIP3 H124290 9.178 11.406 8.700 -1.6830 0.6129 -1.7497 22572TIP3 H224291 9.137 11.312 8.811 -0.7224 2.8173 0.5765 22573TIP3 OH224292 11.752 10.141 12.650 0.0642 -0.1535 0.1243 22573TIP3 H124293 11.700 10.073 12.693 0.7613 -1.0991 -0.4910 22573TIP3 H224294 11.736 10.220 12.702 -0.6001 -0.8308 0.9757 22574TIP3 OH224295 3.819 0.285 0.689 -0.6013 0.2200 -0.2391 22574TIP3 H124296 3.736 0.328 0.708 0.1783 0.8221 2.2566 22574TIP3 H224297 3.845 0.245 0.772 2.3081 1.3427 -0.4686 22575TIP3 OH224298 2.220 1.507 8.407 0.2886 0.2794 -0.4433 22575TIP3 H124299 2.245 1.599 8.403 0.0852 0.4168 0.9899 22575TIP3 H224300 2.166 1.493 8.329 -0.7626 1.7129 -0.0048 22576TIP3 OH224301 8.291 10.815 2.524 -0.2722 -0.4942 -0.3139 22576TIP3 H124302 8.332 10.894 2.559 -2.6177 -0.3844 2.4878 22576TIP3 H224303 8.251 10.844 2.441 -1.3261 1.3909 0.7839 22577TIP3 OH224304 9.713 8.217 11.987 -0.1963 -0.7981 -0.1337 22577TIP3 H124305 9.726 8.124 12.003 -1.3666 -1.2582 -1.5816 22577TIP3 H224306 9.628 8.237 12.027 -0.2624 -0.5264 -0.4003 22578TIP3 OH224307 5.570 8.040 10.040 0.2041 -0.0426 0.0173 22578TIP3 H124308 5.524 7.991 9.971 1.3679 0.7282 -1.3614 22578TIP3 H224309 5.619 8.108 9.993 0.6991 0.7969 1.6550 22579TIP3 OH224310 5.761 5.438 9.667 -0.0713 -0.5135 0.3402 22579TIP3 H124311 5.733 5.478 9.750 -0.7373 0.0782 -0.1557 22579TIP3 H224312 5.701 5.366 9.653 -0.4585 -0.1321 -0.0062 22580TIP3 OH224313 7.772 3.214 9.644 0.4245 -0.0721 0.1170 22580TIP3 H124314 7.834 3.143 9.631 -0.7599 -1.1023 -0.0645 22580TIP3 H224315 7.715 3.184 9.715 -1.3535 -0.2260 -1.2967 22581TIP3 OH224316 4.860 6.446 10.213 0.1190 0.4257 0.4291 22581TIP3 H124317 4.929 6.395 10.256 -1.3372 -0.6816 1.5772 22581TIP3 H224318 4.904 6.525 10.182 1.6927 0.2602 2.0441 22582TIP3 OH224319 8.456 10.454 9.916 0.1368 0.0226 -0.4172 22582TIP3 H124320 8.370 10.442 9.875 -0.3338 -0.5996 0.6983 22582TIP3 H224321 8.515 10.473 9.843 -1.0118 0.8652 -1.1647 22583TIP3 OH224322 7.007 4.551 9.027 1.0695 0.1995 -0.0883 22583TIP3 H124323 7.085 4.499 9.008 0.2261 -0.9962 -0.3982 22583TIP3 H224324 6.961 4.502 9.096 -0.2997 -0.0650 -1.1485 22584TIP3 OH224325 4.569 8.718 0.865 0.1706 -0.5539 0.8335 22584TIP3 H124326 4.648 8.680 0.825 -0.3989 0.7983 -1.7985 22584TIP3 H224327 4.528 8.645 0.911 0.4895 -2.5508 -1.8187 22585TIP3 OH224328 1.958 10.295 12.592 -0.1772 -0.2666 0.0396 22585TIP3 H124329 1.987 10.385 12.611 -1.4069 1.4485 -4.6794 22585TIP3 H224330 1.895 10.275 12.661 0.5263 2.2461 1.5783 22586TIP3 OH224331 5.504 1.446 11.732 -0.1133 -0.2668 0.2862 22586TIP3 H124332 5.548 1.409 11.656 -0.7069 1.0788 -0.7796 22586TIP3 H224333 5.411 1.427 11.717 -0.3259 0.7453 0.1898 22587TIP3 OH224334 9.923 5.899 10.852 0.5364 0.2314 -0.2158 22587TIP3 H124335 9.859 5.952 10.804 -0.3289 1.0047 1.6754 22587TIP3 H224336 10.003 5.907 10.802 0.1459 2.4738 -0.6024 22588TIP3 OH224337 6.190 6.772 0.469 0.0812 -0.7268 -0.7809 22588TIP3 H124338 6.151 6.703 0.522 1.8922 -1.1841 0.0259 22588TIP3 H224339 6.268 6.732 0.431 2.4835 1.4019 1.5219 22589TIP3 OH224340 3.273 8.131 10.291 0.2677 -0.0298 -0.3410 22589TIP3 H124341 3.304 8.218 10.268 0.1564 -0.1378 -0.9242 22589TIP3 H224342 3.220 8.104 10.216 -3.1493 1.0179 1.5101 22590TIP3 OH224343 0.346 10.967 8.345 -0.0820 -0.5417 0.1303 22590TIP3 H124344 0.396 10.984 8.266 0.0462 -1.7156 -0.0671 22590TIP3 H224345 0.276 10.908 8.317 -0.2843 -0.6364 0.8054 22591TIP3 OH224346 8.472 2.885 9.114 0.6244 -0.6711 -0.0326 22591TIP3 H124347 8.508 2.854 9.031 0.3285 -1.9773 0.2931 22591TIP3 H224348 8.378 2.891 9.099 0.5428 -1.1247 0.2518 22592TIP3 OH224349 8.025 0.649 0.461 -0.4952 -0.1888 -0.4905 22592TIP3 H124350 8.111 0.664 0.422 0.4636 -1.6983 0.9260 22592TIP3 H224351 7.993 0.737 0.481 1.1572 0.3877 -0.1645 22593TIP3 OH224352 2.400 6.612 0.512 0.5817 0.0908 0.4613 22593TIP3 H124353 2.469 6.549 0.495 0.4864 -0.5862 2.4091 22593TIP3 H224354 2.377 6.646 0.425 1.4451 -1.6672 -0.5032 22594TIP3 OH224355 0.816 4.802 4.399 -0.9798 0.2742 0.1251 22594TIP3 H124356 0.735 4.802 4.451 -1.0737 -0.8409 0.0153 22594TIP3 H224357 0.822 4.712 4.366 -0.3675 0.6883 -0.9278 22595TIP3 OH224358 9.838 2.560 3.358 0.2060 0.0309 -0.1193 22595TIP3 H124359 9.858 2.525 3.271 2.2087 0.8161 -0.0237 22595TIP3 H224360 9.914 2.536 3.411 -1.0467 -0.5812 1.4968 22596TIP3 OH224361 7.640 4.190 8.480 -0.8506 0.0389 -0.9903 22596TIP3 H124362 7.697 4.193 8.403 3.3382 -0.1340 1.8062 22596TIP3 H224363 7.623 4.097 8.493 -0.1269 -0.0640 -0.7629 22597TIP3 OH224364 0.683 8.067 1.130 0.0968 0.3312 0.3666 22597TIP3 H124365 0.683 8.134 1.198 0.8459 1.2220 -0.4761 22597TIP3 H224366 0.649 8.111 1.053 -2.3938 -1.1240 0.5320 22598TIP3 OH224367 5.236 9.100 3.466 0.3826 0.1223 -0.2549 22598TIP3 H124368 5.312 9.055 3.503 -0.8909 -1.7142 0.2944 22598TIP3 H224369 5.261 9.121 3.377 2.0285 0.8298 0.3508 22599TIP3 OH224370 6.382 4.133 11.583 0.2069 0.2792 -0.8597 22599TIP3 H124371 6.341 4.192 11.521 -1.5119 -0.0284 -0.0795 22599TIP3 H224372 6.359 4.045 11.551 2.6496 -0.0234 -1.9591 22600TIP3 OH224373 6.257 9.750 9.335 -0.0302 -0.0378 -0.2327 22600TIP3 H124374 6.271 9.833 9.289 1.9652 -0.0529 0.2606 22600TIP3 H224375 6.218 9.776 9.419 2.1993 0.6393 0.6694 22601TIP3 OH224376 7.182 8.863 1.614 -0.4065 0.0838 0.6725 22601TIP3 H124377 7.251 8.797 1.617 0.5217 0.9402 -0.7706 22601TIP3 H224378 7.221 8.941 1.654 -1.2774 -0.0239 1.7828 22602TIP3 OH224379 8.362 5.320 4.143 0.5043 -0.2243 -0.0739 22602TIP3 H124380 8.311 5.370 4.207 1.1631 0.1254 0.1857 22602TIP3 H224381 8.313 5.238 4.132 0.2834 -0.2089 0.7395 22603TIP3 OH224382 7.711 10.407 12.532 -0.3489 0.2630 0.2206 22603TIP3 H124383 7.732 10.452 12.451 0.0450 -0.4840 -0.0996 22603TIP3 H224384 7.648 10.340 12.506 -0.1276 -0.0577 0.5117 22604TIP3 OH224385 10.444 2.897 11.659 -0.0412 0.3824 -0.0726 22604TIP3 H124386 10.478 2.908 11.570 -0.1997 -0.4487 -0.2345 22604TIP3 H224387 10.517 2.924 11.715 0.3663 0.0629 -0.4407 22605TIP3 OH224388 3.081 1.790 12.069 -0.3493 -0.0693 0.1637 22605TIP3 H124389 3.171 1.810 12.041 -0.4572 2.1101 1.2386 22605TIP3 H224390 3.092 1.721 12.135 0.5766 0.4602 0.5866 22606TIP3 OH224391 4.009 5.384 12.799 0.1223 0.3402 0.5514 22606TIP3 H124392 4.067 5.442 12.748 -2.1003 2.0180 -0.2012 22606TIP3 H224393 4.000 5.428 12.883 -1.2215 0.8968 0.1329 22607TIP3 OH224394 9.224 8.194 2.279 0.5004 0.2039 0.1007 22607TIP3 H124395 9.237 8.247 2.357 -0.4459 0.9155 -0.2033 22607TIP3 H224396 9.299 8.134 2.278 0.7504 0.4618 1.3135 22608TIP3 OH224397 6.109 2.406 10.061 -0.3408 0.5817 0.0382 22608TIP3 H124398 6.155 2.444 9.986 1.2201 1.0307 1.1657 22608TIP3 H224399 6.033 2.463 10.074 -2.4133 -1.2025 -2.9783 22609TIP3 OH224400 1.262 5.440 9.739 -0.2361 0.8800 -0.2041 22609TIP3 H124401 1.245 5.534 9.749 -0.8153 0.7335 0.2074 22609TIP3 H224402 1.214 5.399 9.811 1.3513 0.4009 0.6228 22610TIP3 OH224403 3.751 7.323 9.911 -0.8929 0.5531 -0.2459 22610TIP3 H124404 3.729 7.230 9.917 0.3251 0.2524 -0.0722 22610TIP3 H224405 3.800 7.342 9.992 2.3330 0.3005 -1.9577 22611TIP3 OH224406 2.334 1.279 11.036 0.7137 -0.1104 0.3063 22611TIP3 H124407 2.280 1.210 11.075 1.4514 0.1090 1.8005 22611TIP3 H224408 2.389 1.310 11.108 1.2504 1.2149 -0.6300 22612TIP3 OH224409 2.882 10.271 1.259 0.3845 -0.4081 0.0675 22612TIP3 H124410 2.824 10.251 1.332 2.2541 -1.2728 1.3640 22612TIP3 H224411 2.961 10.221 1.276 1.7914 1.2294 -1.2981 22613TIP3 OH224412 9.136 5.282 9.753 0.1095 0.0908 0.1114 22613TIP3 H124413 9.116 5.312 9.841 -0.2495 0.7244 -0.1832 22613TIP3 H224414 9.232 5.273 9.752 0.0987 -0.0927 0.6155 22614TIP3 OH224415 9.203 8.029 9.285 0.8504 -0.2239 -0.3447 22614TIP3 H124416 9.189 8.052 9.193 1.1048 0.8948 -0.1255 22614TIP3 H224417 9.141 7.958 9.302 -0.7112 0.9411 -0.8431 22615TIP3 OH224418 5.804 2.114 0.237 -0.1541 -0.3417 -0.2776 22615TIP3 H124419 5.799 2.080 0.148 1.3485 0.8247 -0.8639 22615TIP3 H224420 5.896 2.140 0.247 -0.4912 0.3513 1.3079 22616TIP3 OH224421 11.409 2.984 2.399 -0.5641 0.1948 0.1256 22616TIP3 H124422 11.325 2.970 2.355 -0.6534 0.0419 0.3430 22616TIP3 H224423 11.401 3.071 2.438 -1.9618 -1.1389 3.0876 22617TIP3 OH224424 2.148 1.865 1.276 -0.5734 0.0874 0.3840 22617TIP3 H124425 2.181 1.777 1.256 0.1140 0.2360 0.8436 22617TIP3 H224426 2.070 1.874 1.221 -1.3226 -1.2619 1.1628 22618TIP3 OH224427 10.274 1.856 10.951 0.1935 -0.3821 0.0913 22618TIP3 H124428 10.217 1.871 10.876 1.4692 1.6971 -0.5323 22618TIP3 H224429 10.220 1.877 11.027 -0.1834 0.5912 -0.4280 22619TIP3 OH224430 9.557 6.650 4.263 0.4027 0.1530 0.4954 22619TIP3 H124431 9.501 6.709 4.314 -0.9291 0.4542 -1.2220 22619TIP3 H224432 9.585 6.703 4.188 1.4040 -0.6105 0.3137 22620TIP3 OH224433 8.991 0.426 11.617 0.1192 0.1296 -0.5240 22620TIP3 H124434 8.999 0.512 11.656 -0.4885 -0.8255 1.8378 22620TIP3 H224435 8.917 0.385 11.662 0.8153 -1.8660 -1.0781 22621TIP3 OH224436 8.993 9.784 9.576 -0.3583 0.4082 0.1169 22621TIP3 H124437 8.997 9.752 9.486 -1.6308 0.6100 -0.0375 22621TIP3 H224438 8.926 9.730 9.618 1.1259 -0.5569 1.3349 22622TIP3 OH224439 1.528 1.497 11.846 0.0390 -0.1190 0.0214 22622TIP3 H124440 1.473 1.446 11.786 -0.1132 0.2375 -0.1404 22622TIP3 H224441 1.615 1.460 11.835 0.8311 2.2638 -3.1315 22623TIP3 OH224442 6.392 0.968 11.455 0.2156 0.6031 -0.7273 22623TIP3 H124443 6.336 1.044 11.441 1.2556 1.5641 0.0887 22623TIP3 H224444 6.430 0.950 11.369 -0.3424 0.7470 -1.0099 22624TIP3 OH224445 7.563 5.513 12.528 0.2217 0.6895 -0.0733 22624TIP3 H124446 7.559 5.440 12.591 1.6898 0.2525 -0.4492 22624TIP3 H224447 7.603 5.475 12.450 -1.3017 1.3010 -1.2154 22625TIP3 OH224448 7.626 2.188 11.428 0.0340 -0.3392 -1.1188 22625TIP3 H124449 7.638 2.242 11.350 1.4882 -0.0635 -0.7253 22625TIP3 H224450 7.679 2.231 11.496 1.2619 -2.2477 -0.8052 22626TIP3 OH224451 11.499 5.986 10.214 0.2610 -0.1300 0.3382 22626TIP3 H124452 11.441 6.019 10.283 -0.4098 -0.9231 0.1629 22626TIP3 H224453 11.574 5.951 10.261 0.8438 1.3086 0.5479 22627TIP3 OH224454 6.613 8.928 0.877 -0.3859 -0.1911 -0.6916 22627TIP3 H124455 6.610 9.013 0.834 0.5845 -0.3465 -1.0871 22627TIP3 H224456 6.665 8.943 0.956 -0.9314 -0.2313 -0.3207 22628TIP3 OH224457 7.642 6.423 2.263 -0.2478 -0.1589 0.0192 22628TIP3 H124458 7.618 6.364 2.334 -1.2159 0.8911 0.5925 22628TIP3 H224459 7.680 6.366 2.197 -1.5436 -1.5006 0.3711 22629TIP3 OH224460 11.287 8.756 0.284 -0.7162 -0.0601 -0.8465 22629TIP3 H124461 11.322 8.819 0.347 -2.2972 1.3529 -1.3076 22629TIP3 H224462 11.341 8.766 0.206 -1.3801 1.3014 -1.1688 22630TIP3 OH224463 7.151 2.318 1.091 -0.0404 -0.6514 0.2884 22630TIP3 H124464 7.153 2.260 1.167 -1.1743 0.0918 0.9165 22630TIP3 H224465 7.179 2.403 1.125 -1.7861 0.0014 0.2049 22631TIP3 OH224466 1.091 7.307 10.885 0.1105 -0.0855 -0.1455 22631TIP3 H124467 1.115 7.384 10.832 2.1358 1.1509 2.3544 22631TIP3 H224468 1.124 7.233 10.834 3.0699 1.1346 -0.2242 22632TIP3 OH224469 1.738 1.672 8.869 0.1196 -0.8780 0.9339 22632TIP3 H124470 1.721 1.635 8.783 -2.0852 -2.0037 1.7887 22632TIP3 H224471 1.800 1.611 8.910 0.3241 -0.9182 0.5670 22633TIP3 OH224472 7.909 3.563 12.341 -0.4360 -0.0292 0.0861 22633TIP3 H124473 7.858 3.644 12.341 -2.0806 -0.8943 -3.2739 22633TIP3 H224474 7.851 3.499 12.383 -0.3926 -0.1446 -0.0314 22634TIP3 OH224475 0.069 11.496 9.643 0.0899 -0.5059 -0.0137 22634TIP3 H124476 0.091 11.585 9.671 1.9851 -1.2586 1.0865 22634TIP3 H224477 -0.025 11.488 9.656 -0.2638 1.5749 -0.9043 22635TIP3 OH224478 5.563 2.044 12.083 -0.5241 -0.4572 0.1873 22635TIP3 H124479 5.638 2.100 12.066 -1.6416 0.8014 -0.7653 22635TIP3 H224480 5.586 1.997 12.164 -0.1883 2.5280 1.9815 22636TIP3 OH224481 0.045 7.039 2.494 0.6276 0.0314 0.1035 22636TIP3 H124482 -0.033 6.990 2.467 1.0913 -1.8516 1.9132 22636TIP3 H224483 0.117 6.977 2.483 1.3372 0.4893 1.8095 22637TIP3 OH224484 3.961 5.359 2.257 -0.0431 -0.0078 0.3232 22637TIP3 H124485 3.870 5.332 2.272 0.0158 -0.3398 0.0797 22637TIP3 H224486 3.965 5.449 2.291 -0.8546 0.5805 -1.0475 22638TIP3 OH224487 3.516 4.417 1.786 -0.3716 -0.2511 -0.0813 22638TIP3 H124488 3.479 4.441 1.701 0.4636 -1.4791 -0.8154 22638TIP3 H224489 3.551 4.329 1.773 1.4476 0.2575 1.0002 22639TIP3 OH224490 8.031 3.983 9.216 0.0108 -0.3276 0.0874 22639TIP3 H124491 8.122 3.953 9.208 0.1520 -0.0796 0.7569 22639TIP3 H224492 8.027 4.060 9.159 0.7727 0.8813 1.6015 22640TIP3 OH224493 0.274 5.177 10.248 0.6837 -0.0771 0.4897 22640TIP3 H124494 0.190 5.136 10.271 0.5422 -0.1769 -0.1963 22640TIP3 H224495 0.337 5.138 10.308 0.2940 -0.2205 0.8124 22641TIP3 OH224496 4.945 9.515 1.914 -0.5150 0.7504 -0.4334 22641TIP3 H124497 4.894 9.486 1.989 1.3611 -0.4213 0.4584 22641TIP3 H224498 4.967 9.435 1.867 2.3773 0.8634 0.5029 22642TIP3 OH224499 0.714 7.422 11.114 0.8761 0.2512 -0.3657 22642TIP3 H124500 0.795 7.372 11.105 -0.0743 -1.5290 0.3554 22642TIP3 H224501 0.665 7.402 11.033 0.4869 -0.0268 -0.0677 22643TIP3 OH224502 10.766 7.277 11.020 -0.2570 0.3871 -0.4279 22643TIP3 H124503 10.796 7.358 10.979 1.5842 0.4914 1.0153 22643TIP3 H224504 10.822 7.209 10.982 -0.7976 -0.0126 -0.5317 22644TIP3 OH224505 8.823 9.207 3.399 0.1348 -0.5792 -0.6959 22644TIP3 H124506 8.898 9.253 3.436 -0.6583 -0.6281 1.0367 22644TIP3 H224507 8.749 9.237 3.450 -0.6963 -2.3209 -0.8146 22645TIP3 OH224508 7.047 3.082 0.962 0.4825 -0.0255 -0.6481 22645TIP3 H124509 6.994 3.003 0.968 -0.6829 0.8183 1.0586 22645TIP3 H224510 7.061 3.109 1.053 -1.9253 3.4515 -1.0658 22646TIP3 OH224511 5.799 0.420 11.722 -0.7639 -0.6606 -0.0408 22646TIP3 H124512 5.806 0.433 11.628 -0.6785 -0.0332 0.0487 22646TIP3 H224513 5.849 0.340 11.739 -1.2487 -1.0913 -0.5983 22647TIP3 OH224514 6.596 5.610 11.615 0.2979 -0.4736 0.9401 22647TIP3 H124515 6.545 5.636 11.692 0.0571 -2.2181 1.3961 22647TIP3 H224516 6.681 5.586 11.650 1.1306 1.3476 0.3034 22648TIP3 OH224517 4.894 11.296 11.018 -0.0835 -0.2834 0.3824 22648TIP3 H124518 4.850 11.350 11.084 0.6886 -1.0755 1.5853 22648TIP3 H224519 4.947 11.234 11.069 1.9646 0.2361 -0.9763 22649TIP3 OH224520 6.543 0.066 2.088 0.3845 -0.1992 -0.3808 22649TIP3 H124521 6.602 0.140 2.102 0.1903 0.0612 -0.9146 22649TIP3 H224522 6.456 0.101 2.104 0.3839 -0.6655 0.7327 22650TIP3 OH224523 2.876 3.755 3.658 -0.4624 -0.4499 0.0085 22650TIP3 H124524 2.959 3.737 3.703 -1.4264 0.0494 2.1140 22650TIP3 H224525 2.881 3.704 3.577 1.9224 -0.3453 0.0247 22651TIP3 OH224526 4.223 8.738 10.435 0.6045 0.4606 -0.4626 22651TIP3 H124527 4.194 8.746 10.525 -1.5506 1.7097 -1.1894 22651TIP3 H224528 4.144 8.715 10.386 1.2159 2.0953 -2.3464 22652TIP3 OH224529 1.770 3.550 9.293 -0.3381 0.5112 -0.0437 22652TIP3 H124530 1.856 3.574 9.326 -0.3201 1.4082 -0.6917 22652TIP3 H224531 1.786 3.520 9.203 -0.5948 -0.1710 0.1324 22653TIP3 OH224532 8.524 3.380 11.350 -0.6774 0.2313 0.0959 22653TIP3 H124533 8.547 3.436 11.424 -2.1567 1.5420 -0.3766 22653TIP3 H224534 8.512 3.293 11.389 -0.0351 0.5931 1.1513 22654TIP3 OH224535 9.596 6.885 1.670 0.3521 0.1649 -0.2733 22654TIP3 H124536 9.511 6.851 1.642 -0.3092 1.3876 0.1578 22654TIP3 H224537 9.657 6.814 1.653 -1.0201 -1.3938 0.9788 22655TIP3 OH224538 0.143 9.806 0.779 0.4616 -0.3038 -0.2867 22655TIP3 H124539 0.229 9.841 0.755 -0.4905 4.2295 1.7362 22655TIP3 H224540 0.082 9.875 0.753 -2.4688 -2.7516 -0.3648 22656TIP3 OH224541 8.827 8.797 4.181 0.2713 -0.0413 0.6230 22656TIP3 H124542 8.760 8.790 4.250 0.1323 -0.5604 0.4419 22656TIP3 H224543 8.811 8.882 4.141 -2.3135 -1.3609 -1.4774 22657TIP3 OH224544 4.183 6.678 10.299 -0.1971 -0.1843 -0.2959 22657TIP3 H124545 4.235 6.600 10.279 0.9332 0.6111 -0.5763 22657TIP3 H224546 4.092 6.648 10.295 0.1943 -1.3478 -0.9898 22658TIP3 OH224547 10.695 10.166 2.552 0.2558 0.7273 -0.4618 22658TIP3 H124548 10.771 10.134 2.602 -0.9939 -0.1484 0.9795 22658TIP3 H224549 10.623 10.164 2.615 -0.8796 1.9825 -1.6668 22659TIP3 OH224550 11.634 8.707 1.627 -0.1584 -0.1630 -0.3723 22659TIP3 H124551 11.643 8.720 1.532 0.0740 0.4343 -0.2725 22659TIP3 H224552 11.646 8.794 1.664 2.5510 -0.7842 0.4197 22660TIP3 OH224553 6.120 3.502 9.009 0.6153 0.2772 0.3610 22660TIP3 H124554 6.046 3.517 9.069 0.7221 -1.7557 1.0718 22660TIP3 H224555 6.083 3.515 8.922 -0.1206 1.0171 0.7641 22661TIP3 OH224556 9.076 4.313 10.537 0.1853 -0.0650 0.2891 22661TIP3 H124557 9.044 4.358 10.615 0.8124 -0.9966 1.1036 22661TIP3 H224558 9.136 4.377 10.496 0.1155 0.3053 0.7524 22662TIP3 OH224559 8.371 3.866 10.356 -0.4287 -0.2129 0.2558 22662TIP3 H124560 8.301 3.845 10.294 1.6624 -0.9734 -2.0054 22662TIP3 H224561 8.442 3.806 10.333 0.5270 -0.4825 3.4077 22663TIP3 OH224562 7.544 9.746 12.271 -0.1274 -0.4718 -0.0149 22663TIP3 H124563 7.590 9.786 12.197 1.0846 0.0594 0.9959 22663TIP3 H224564 7.607 9.684 12.308 -1.2903 -1.9618 -0.3766 22664TIP3 OH224565 1.320 10.205 12.125 0.3104 -0.1403 -0.6030 22664TIP3 H124566 1.403 10.158 12.119 0.4385 0.0893 -0.6433 22664TIP3 H224567 1.341 10.294 12.098 -0.2882 -0.4670 -2.2078 22665TIP3 OH224568 3.363 5.637 0.766 -0.1345 0.1714 -0.4468 22665TIP3 H124569 3.454 5.652 0.794 -0.2731 0.3985 -0.1124 22665TIP3 H224570 3.335 5.723 0.733 -0.7275 0.5067 0.8785 22666TIP3 OH224571 6.521 0.793 10.514 0.5023 -0.1953 0.0660 22666TIP3 H124572 6.483 0.711 10.545 -0.8528 0.8250 1.2568 22666TIP3 H224573 6.497 0.797 10.422 -0.7768 -0.4249 0.3706 22667TIP3 OH224574 5.069 8.247 10.073 -0.5373 -0.4547 -0.2884 22667TIP3 H124575 5.121 8.168 10.086 -0.1146 -0.0612 0.4556 22667TIP3 H224576 4.989 8.215 10.031 -0.5650 -1.3529 0.3967 22668TIP3 OH224577 10.738 9.556 4.607 -0.1646 -0.1185 0.4064 22668TIP3 H124578 10.699 9.477 4.570 -0.2533 -0.6509 1.5831 22668TIP3 H224579 10.756 9.612 4.531 -0.2673 -1.1843 -0.4280 22669TIP3 OH224580 5.773 2.641 9.392 -0.1502 0.3922 0.5405 22669TIP3 H124581 5.816 2.723 9.417 0.5155 -0.1106 1.0767 22669TIP3 H224582 5.729 2.611 9.471 0.4998 -0.3051 0.6494 22670TIP3 OH224583 8.815 3.667 11.456 0.6057 -0.0714 -0.4217 22670TIP3 H124584 8.885 3.605 11.438 2.5582 1.4269 1.3760 22670TIP3 H224585 8.852 3.752 11.432 -0.1244 0.8896 1.6282 22671TIP3 OH224586 1.125 8.058 9.168 0.3447 0.2950 -0.0586 22671TIP3 H124587 1.169 7.995 9.111 0.4149 -0.2168 0.5451 22671TIP3 H224588 1.057 8.097 9.114 0.8702 0.3373 -0.6959 22672TIP3 OH224589 6.315 2.165 0.579 -0.3139 0.3556 0.4361 22672TIP3 H124590 6.337 2.072 0.590 0.3581 0.4546 -0.0065 22672TIP3 H224591 6.231 2.175 0.623 -1.5625 -0.9766 -1.4868 22673TIP3 OH224592 4.834 3.193 12.580 -0.0032 -0.2110 0.0789 22673TIP3 H124593 4.758 3.251 12.576 0.9811 1.0584 -1.0344 22673TIP3 H224594 4.906 3.249 12.605 1.2867 -0.5427 -2.5123 22674TIP3 OH224595 8.278 11.575 10.115 -0.0708 0.1688 -0.3138 22674TIP3 H124596 8.226 11.502 10.081 0.6969 -0.5629 0.0316 22674TIP3 H224597 8.315 11.541 10.196 0.0725 1.0521 -0.0088 22675TIP3 OH224598 0.668 0.179 12.806 0.6622 0.2294 -0.1090 22675TIP3 H124599 0.606 0.112 12.833 0.4703 0.8709 1.1067 22675TIP3 H224600 0.716 0.140 12.732 -0.1534 -0.8276 -0.0923 22676TIP3 OH224601 6.085 3.980 3.730 -1.1596 -0.5849 0.0304 22676TIP3 H124602 6.175 3.950 3.715 -0.8736 -0.6012 1.5876 22676TIP3 H224603 6.089 4.075 3.720 -0.8827 -0.5469 0.4981 22677TIP3 OH224604 2.279 6.696 11.026 0.4124 -0.0859 0.2823 22677TIP3 H124605 2.241 6.667 10.943 0.4600 1.9242 -0.4934 22677TIP3 H224606 2.237 6.780 11.043 1.2512 0.0686 1.7214 22678TIP3 OH224607 5.098 7.991 9.808 0.3133 0.6378 -0.1907 22678TIP3 H124608 5.053 7.907 9.802 0.0362 0.8098 -0.5609 22678TIP3 H224609 5.048 8.049 9.751 -0.1783 1.3546 0.9342 22679TIP3 OH224610 3.843 7.419 2.105 0.2186 0.1203 -0.1218 22679TIP3 H124611 3.903 7.346 2.091 -0.3515 -0.3235 -0.3271 22679TIP3 H224612 3.891 7.480 2.161 0.5874 -0.5564 0.3153 22680TIP3 OH224613 11.340 10.851 2.728 0.3099 -0.1448 0.0529 22680TIP3 H124614 11.316 10.775 2.780 0.5176 0.0454 0.4342 22680TIP3 H224615 11.420 10.884 2.770 -1.0752 1.7052 1.3773 22681TIP3 OH224616 6.183 7.201 9.634 0.6378 -0.0324 0.4300 22681TIP3 H124617 6.089 7.190 9.619 0.6888 0.5033 -0.3298 22681TIP3 H224618 6.189 7.260 9.709 0.3776 -2.5629 2.5947 22682TIP3 OH224619 9.450 8.724 10.619 -0.0367 0.0549 -0.5302 22682TIP3 H124620 9.406 8.793 10.569 -2.4376 -0.7840 0.2550 22682TIP3 H224621 9.389 8.650 10.617 2.3762 -2.0651 -1.2385 22683TIP3 OH224622 5.917 7.549 8.946 -0.1755 0.1029 0.3632 22683TIP3 H124623 5.824 7.529 8.938 -0.0277 -0.0953 -1.1250 22683TIP3 H224624 5.921 7.644 8.953 -0.5036 0.0945 0.6537 22684TIP3 OH224625 8.395 8.364 5.020 0.0898 0.1762 0.1434 22684TIP3 H124626 8.454 8.294 5.048 0.0050 -0.0875 -0.3255 22684TIP3 H224627 8.450 8.442 5.015 0.3898 -0.0596 -0.2516 22685TIP3 OH224628 3.167 7.390 0.867 0.1635 -0.5802 1.0627 22685TIP3 H124629 3.177 7.480 0.898 -0.9821 0.0038 -0.1624 22685TIP3 H224630 3.088 7.359 0.911 -1.7375 0.4042 -1.3944 22686TIP3 OH224631 1.377 10.627 1.437 0.3546 -0.4631 -0.5381 22686TIP3 H124632 1.342 10.633 1.526 0.1526 -2.9913 -0.3691 22686TIP3 H224633 1.329 10.695 1.388 -2.3265 -1.4769 0.4737 22687TIP3 OH224634 5.685 0.145 1.451 -0.6629 -0.1405 0.1309 22687TIP3 H124635 5.763 0.201 1.452 -0.8352 0.1245 -0.6129 22687TIP3 H224636 5.702 0.081 1.382 -0.6573 -0.7450 0.6869 22688TIP3 OH224637 11.784 10.399 2.636 0.1644 -0.1994 0.4607 22688TIP3 H124638 11.749 10.340 2.569 -0.2792 0.1473 0.3858 22688TIP3 H224639 11.873 10.367 2.652 -0.5070 -1.6991 1.3660 22689TIP3 OH224640 11.764 1.667 2.446 0.0061 -0.8057 0.2491 22689TIP3 H124641 11.698 1.642 2.381 2.6820 0.9125 -3.5193 22689TIP3 H224642 11.795 1.584 2.483 -1.9333 -1.8258 -0.2810 22690TIP3 OH224643 8.286 10.868 0.858 0.3216 0.1069 -0.4349 22690TIP3 H124644 8.292 10.774 0.873 -0.0832 0.0912 -0.3638 22690TIP3 H224645 8.192 10.885 0.848 0.2374 0.7288 1.1373 22691TIP3 OH224646 9.315 0.561 4.353 0.1090 0.2725 -0.1017 22691TIP3 H124647 9.360 0.483 4.321 0.7294 -0.4551 2.2951 22691TIP3 H224648 9.234 0.527 4.392 -0.8651 1.1675 -1.2510 22692TIP3 OH224649 7.257 0.242 3.361 -0.1653 0.2511 -0.4601 22692TIP3 H124650 7.261 0.147 3.354 0.5543 0.1023 1.3488 22692TIP3 H224651 7.227 0.258 3.451 -0.3207 1.7414 -0.7415 22693TIP3 OH224652 6.162 1.456 11.630 -0.6891 0.0223 -0.1903 22693TIP3 H124653 6.146 1.546 11.658 2.0051 0.6116 -0.2345 22693TIP3 H224654 6.206 1.415 11.704 -1.0469 -0.9820 -0.5191 22694TIP3 OH224655 4.520 7.370 3.916 -0.0962 -0.6679 0.5762 22694TIP3 H124656 4.555 7.315 3.986 -2.1873 -1.8348 0.7681 22694TIP3 H224657 4.534 7.320 3.836 2.0434 0.5484 0.0951 22695TIP3 OH224658 0.232 6.833 2.496 0.0102 -1.2425 0.1664 22695TIP3 H124659 0.201 6.744 2.510 0.5557 -1.7802 -1.7213 22695TIP3 H224660 0.326 6.829 2.515 0.1179 -1.1931 -0.3260 22696TIP3 OH224661 5.307 7.690 2.203 0.0466 0.0040 0.5947 22696TIP3 H124662 5.291 7.738 2.284 -0.8211 -1.2069 1.1749 22696TIP3 H224663 5.237 7.625 2.200 0.5438 -0.4982 -0.7238 22697TIP3 OH224664 1.995 0.299 1.989 -0.4327 -0.4253 0.8165 22697TIP3 H124665 1.911 0.256 2.004 -1.0031 0.0914 -0.7533 22697TIP3 H224666 1.973 0.390 1.972 0.4426 -0.2794 0.4057 22698TIP3 OH224667 0.518 8.913 3.583 0.4228 0.1788 1.1801 22698TIP3 H124668 0.555 8.949 3.665 0.4968 2.3268 0.2769 22698TIP3 H224669 0.594 8.901 3.527 0.3665 -1.2726 1.3877 22699TIP3 OH224670 9.878 6.413 2.403 0.4901 0.5114 -0.8708 22699TIP3 H124671 9.942 6.446 2.466 -0.1835 2.1244 -0.9708 22699TIP3 H224672 9.841 6.336 2.444 -0.4700 1.9249 1.0858 22700TIP3 OH224673 2.014 5.044 2.817 0.6849 -0.1418 -0.1874 22700TIP3 H124674 2.044 5.123 2.772 -2.6755 1.4233 0.0646 22700TIP3 H224675 2.027 5.063 2.910 2.1901 -0.9906 -0.1880 22701TIP3 OH224676 11.612 5.294 4.356 -0.3986 0.7501 0.0201 22701TIP3 H124677 11.541 5.231 4.361 -1.6503 1.6531 -3.5833 22701TIP3 H224678 11.686 5.245 4.321 -1.3087 1.0943 -2.5740 22702TIP3 OH224679 2.578 9.895 0.364 0.1789 0.2867 0.7623 22702TIP3 H124680 2.524 9.833 0.413 -0.8350 -0.1579 -0.8247 22702TIP3 H224681 2.542 9.981 0.386 -0.6698 0.0467 0.3744 22703TIP3 OH224682 6.227 11.358 1.704 0.2728 0.0447 0.2483 22703TIP3 H124683 6.143 11.383 1.742 0.2098 0.7287 -0.3308 22703TIP3 H224684 6.208 11.277 1.656 -0.1530 0.4082 -0.2089 22704TIP3 OH224685 3.832 3.800 0.851 0.0068 0.0138 0.1550 22704TIP3 H124686 3.822 3.710 0.881 -1.5572 -0.2259 -0.9611 22704TIP3 H224687 3.863 3.792 0.760 1.2139 0.6435 0.4927 22705TIP3 OH224688 10.821 5.215 0.162 0.2007 0.1452 -0.3012 22705TIP3 H124689 10.815 5.298 0.209 -1.4123 0.5181 -1.0768 22705TIP3 H224690 10.780 5.151 0.220 -0.1718 0.2477 -0.4512 22706TIP3 OH224691 0.652 5.876 11.938 0.3425 -0.1445 -0.2274 22706TIP3 H124692 0.634 5.783 11.940 2.4518 -0.6910 -2.5261 22706TIP3 H224693 0.571 5.916 11.907 -0.1344 -1.3563 -0.5948 22707TIP3 OH224694 2.860 4.020 1.782 -0.2582 0.1611 0.3749 22707TIP3 H124695 2.902 3.952 1.835 1.8492 1.8541 1.0263 22707TIP3 H224696 2.914 4.026 1.703 -1.1905 0.2303 -0.2784 22708TIP3 OH224697 2.786 4.156 12.280 0.6810 0.2342 0.5875 22708TIP3 H124698 2.853 4.162 12.212 -1.5307 1.0311 -1.6659 22708TIP3 H224699 2.739 4.075 12.260 -2.3420 2.2706 -1.3126 22709TIP3 OH224700 4.622 11.743 3.620 0.2037 0.5631 0.4970 22709TIP3 H124701 4.680 11.741 3.544 -0.6597 2.6204 -0.2857 22709TIP3 H224702 4.678 11.774 3.692 0.5391 0.6596 0.1976 22710TIP3 OH224703 9.275 2.276 3.795 0.3794 0.9351 -0.2454 22710TIP3 H124704 9.324 2.348 3.754 0.1996 0.4660 -1.3404 22710TIP3 H224705 9.224 2.238 3.723 -0.6903 0.6606 0.6245 22711TIP3 OH224706 5.172 7.381 3.300 0.2491 0.6971 -0.1203 22711TIP3 H124707 5.176 7.374 3.396 -0.1104 1.3301 -0.0534 22711TIP3 H224708 5.263 7.393 3.273 0.4495 -0.2913 0.0647 22712TIP3 OH224709 3.445 4.161 1.214 0.0926 0.1045 -0.2382 22712TIP3 H124710 3.455 4.256 1.222 1.7797 0.0351 -1.0014 22712TIP3 H224711 3.461 4.129 1.303 -3.2473 0.6352 0.6875 22713TIP3 OH224712 5.948 9.943 10.174 -0.3226 -0.1692 0.1884 22713TIP3 H124713 5.995 10.004 10.231 0.0524 -0.2258 -0.0579 22713TIP3 H224714 5.871 9.916 10.226 -0.3006 0.2344 0.4324 22714TIP3 OH224715 10.695 6.623 4.388 -0.7500 0.4262 0.0381 22714TIP3 H124716 10.736 6.536 4.381 -1.0105 0.1176 1.9325 22714TIP3 H224717 10.602 6.604 4.401 -0.9720 1.0410 -0.5882 22715TIP3 OH224718 10.178 9.694 9.792 -0.4243 -0.0924 -0.0860 22715TIP3 H124719 10.085 9.682 9.774 -0.1780 -0.9444 -0.8764 22715TIP3 H224720 10.203 9.770 9.740 -0.5446 -0.2637 -0.3985 22716TIP3 OH224721 9.926 2.001 0.249 -0.1229 -0.0159 -0.2442 22716TIP3 H124722 9.875 1.976 0.326 1.4259 0.1996 0.8735 22716TIP3 H224723 9.938 1.919 0.201 -0.8921 -0.1927 -0.1509 22717TIP3 OH224724 10.466 0.248 12.470 0.3103 -0.1589 0.3084 22717TIP3 H124725 10.396 0.290 12.420 -1.3540 -2.2557 0.6991 22717TIP3 H224726 10.439 0.156 12.476 2.4765 -0.7899 1.6132 22718TIP3 OH224727 8.597 4.303 4.171 0.1528 -0.0814 0.0546 22718TIP3 H124728 8.504 4.310 4.195 0.4195 0.5204 0.9915 22718TIP3 H224729 8.614 4.378 4.115 -0.8335 -2.2788 -3.5010 22719TIP3 OH224730 9.653 8.298 9.688 -0.3899 0.1281 -0.3250 22719TIP3 H124731 9.609 8.347 9.757 0.9238 -0.0525 0.6968 22719TIP3 H224732 9.586 8.239 9.653 -1.5385 1.4592 -0.4323 22720TIP3 OH224733 4.334 5.230 9.104 0.1504 0.1795 -0.1482 22720TIP3 H124734 4.315 5.263 9.191 0.9517 0.9341 -0.2531 22720TIP3 H224735 4.248 5.211 9.066 -0.1998 -0.1063 0.7779 22721TIP3 OH224736 10.689 2.894 1.694 -0.7797 -1.2891 0.1801 22721TIP3 H124737 10.705 2.804 1.668 0.0055 -0.7832 -1.2049 22721TIP3 H224738 10.749 2.909 1.768 -0.2918 -1.6550 -0.1371 22722TIP3 OH224739 3.419 8.781 11.151 0.0579 -0.2705 0.5816 22722TIP3 H124740 3.431 8.855 11.090 1.0034 -0.5961 0.3646 22722TIP3 H224741 3.342 8.805 11.202 0.3397 0.8634 0.4990 22723TIP3 OH224742 10.527 8.982 2.983 -0.2199 0.4494 -0.0855 22723TIP3 H124743 10.503 9.052 2.922 -0.4574 0.8335 0.4426 22723TIP3 H224744 10.443 8.949 3.016 -0.0693 1.0372 0.9234 22724TIP3 OH224745 1.052 11.641 3.320 0.2460 0.7025 1.0538 22724TIP3 H124746 1.126 11.580 3.328 -0.2088 0.0230 0.2198 22724TIP3 H224747 0.979 11.596 3.362 -0.2945 0.3063 -0.2837 22725TIP3 OH224748 10.110 5.366 4.956 0.0566 -0.3743 0.0938 22725TIP3 H124749 10.103 5.305 5.030 -0.8618 0.8378 1.0457 22725TIP3 H224750 10.020 5.374 4.923 0.6677 -2.2392 -2.3465 22726TIP3 OH224751 7.089 7.825 9.231 -0.0240 -0.1213 0.1318 22726TIP3 H124752 7.068 7.741 9.191 -0.9329 -1.5063 3.2385 22726TIP3 H224753 7.151 7.804 9.301 -1.4938 1.4502 2.0516 22727TIP3 OH224754 -0.021 9.840 8.780 -0.6736 0.6043 -0.5461 22727TIP3 H124755 -0.033 9.932 8.758 0.4374 0.3921 -2.2689 22727TIP3 H224756 0.071 9.833 8.806 -1.5390 0.5261 2.9549 22728TIP3 OH224757 6.633 10.258 4.643 -0.4767 0.3274 -0.4228 22728TIP3 H124758 6.573 10.192 4.610 -1.2851 0.7345 0.1875 22728TIP3 H224759 6.594 10.287 4.725 1.5274 -0.7383 0.9846 22729TIP3 OH224760 2.711 9.782 8.538 0.1108 -0.0073 -0.4442 22729TIP3 H124761 2.738 9.870 8.512 -2.8071 1.3455 0.6894 22729TIP3 H224762 2.637 9.761 8.480 -2.0274 0.2139 2.0124 22730TIP3 OH224763 6.555 1.556 10.215 0.0736 -0.5408 0.3264 22730TIP3 H124764 6.576 1.604 10.136 -0.6593 -1.3626 -0.3878 22730TIP3 H224765 6.631 1.499 10.230 0.8397 0.6353 1.0436 22731TIP3 OH224766 8.657 11.793 11.881 -0.5350 -0.0486 0.1066 22731TIP3 H124767 8.702 11.823 11.960 0.3621 -0.8542 -0.0719 22731TIP3 H224768 8.639 11.872 11.831 2.3008 0.2405 -0.6485 22732TIP3 OH224769 3.142 5.745 2.968 -0.0944 -0.1582 0.2689 22732TIP3 H124770 3.056 5.760 2.928 -0.2515 -2.6166 -0.5090 22732TIP3 H224771 3.125 5.679 3.035 1.3484 -1.8534 -0.9315 22733TIP3 OH224772 4.521 0.159 12.724 -0.2424 -0.1193 -0.4732 22733TIP3 H124773 4.503 0.127 12.812 2.0471 -2.6811 -0.8310 22733TIP3 H224774 4.480 0.095 12.665 -1.0191 1.1072 -1.3437 22734TIP3 OH224775 11.739 0.424 0.981 -0.4838 0.1330 0.1866 22734TIP3 H124776 11.818 0.476 0.992 -1.1919 1.0458 1.1782 22734TIP3 H224777 11.749 0.352 1.043 0.7345 -1.3008 -1.5498 22735TIP3 OH224778 1.617 10.303 0.739 0.6421 -0.6114 -0.1411 22735TIP3 H124779 1.658 10.290 0.825 0.0819 -1.4188 0.0097 22735TIP3 H224780 1.574 10.220 0.720 -1.2217 0.3092 -0.1526 22736TIP3 OH224781 10.219 6.224 4.401 -0.1709 -0.3321 0.3452 22736TIP3 H124782 10.190 6.266 4.482 -0.0500 -1.1512 0.8293 22736TIP3 H224783 10.183 6.136 4.406 0.2979 -0.5611 -0.2332 22737TIP3 OH224784 8.187 10.311 1.647 -0.4393 -0.0729 -0.5845 22737TIP3 H124785 8.270 10.315 1.600 0.2811 -0.2528 0.6348 22737TIP3 H224786 8.120 10.304 1.578 0.5137 0.5150 -1.5981 22738TIP3 OH224787 2.294 0.124 2.286 0.9944 -0.1285 0.4879 22738TIP3 H124788 2.353 0.074 2.229 1.7556 -0.2493 1.3526 22738TIP3 H224789 2.323 0.102 2.375 2.6331 3.2312 0.9509 22739TIP3 OH224790 1.972 5.264 11.599 -1.3174 0.3217 0.0738 22739TIP3 H124791 1.997 5.352 11.626 -1.7851 0.5690 -0.2820 22739TIP3 H224792 1.987 5.209 11.676 -0.8177 0.6737 0.2270 22740TIP3 OH224793 5.459 0.202 10.843 -0.4250 0.2233 0.0888 22740TIP3 H124794 5.440 0.275 10.784 0.4391 0.9723 0.7119 22740TIP3 H224795 5.373 0.180 10.880 -1.2766 -1.3395 -2.5814 22741TIP3 OH224796 1.165 1.870 9.772 0.2045 -0.8329 0.0190 22741TIP3 H124797 1.211 1.898 9.693 -0.5169 -2.4586 -1.0467 22741TIP3 H224798 1.178 1.775 9.775 1.6924 -0.6375 2.8630 22742TIP3 OH224799 10.230 8.992 10.827 0.1962 0.4288 0.0729 22742TIP3 H124800 10.249 8.969 10.918 -2.3299 -1.3837 0.2443 22742TIP3 H224801 10.276 8.926 10.776 -0.7809 -0.3715 0.2053 22743TIP3 OH224802 2.979 10.475 9.719 -0.2802 -0.6594 0.1040 22743TIP3 H124803 2.978 10.465 9.623 -0.2897 3.9905 -0.6140 22743TIP3 H224804 3.064 10.440 9.745 0.8326 0.1632 -2.0629 22744TIP3 OH224805 5.597 1.977 0.327 -0.5134 -0.3066 -0.4030 22744TIP3 H124806 5.659 2.046 0.303 -0.8774 -0.3404 -1.4945 22744TIP3 H224807 5.652 1.902 0.349 -0.1538 -0.4799 -1.8208 22745TIP3 OH224808 2.385 7.447 0.679 -0.4592 0.3559 -0.7210 22745TIP3 H124809 2.371 7.365 0.631 0.3490 0.8491 -1.8234 22745TIP3 H224810 2.480 7.454 0.689 -0.5304 1.0567 -0.4321 22746TIP3 OH224811 9.167 5.589 8.911 -0.1445 0.5087 0.1715 22746TIP3 H124812 9.166 5.591 9.006 -0.1057 0.3015 0.1765 22746TIP3 H224813 9.242 5.534 8.888 -1.6184 -1.5976 0.0663 22747TIP3 OH224814 2.353 4.931 11.631 -0.1147 -0.2390 -0.6547 22747TIP3 H124815 2.442 4.900 11.614 1.6259 2.7420 1.8695 22747TIP3 H224816 2.355 5.024 11.606 -2.5848 -0.1187 -0.6377 22748TIP3 OH224817 5.577 2.546 2.731 -0.0176 -0.3928 -0.1923 22748TIP3 H124818 5.644 2.525 2.795 1.0739 -1.2129 -1.5343 22748TIP3 H224819 5.547 2.461 2.699 0.9173 -0.0486 -2.1598 22749TIP3 OH224820 7.696 10.606 1.974 -0.7224 -0.2306 0.0299 22749TIP3 H124821 7.657 10.556 1.902 -0.0871 0.0167 -0.5047 22749TIP3 H224822 7.701 10.544 2.047 0.1965 -1.0128 -0.6680 22750TIP3 OH224823 9.699 3.928 9.535 0.2013 -0.0269 -0.3310 22750TIP3 H124824 9.752 3.862 9.580 -0.7052 -1.4152 -1.1733 22750TIP3 H224825 9.762 3.991 9.500 1.3026 -1.4653 -1.0584 22751TIP3 OH224826 2.679 3.658 8.977 0.6679 0.4939 -0.0290 22751TIP3 H124827 2.757 3.611 9.007 0.1025 -1.5440 -1.4978 22751TIP3 H224828 2.624 3.666 9.055 -0.0014 -3.0413 0.0460 22752TIP3 OH224829 4.315 9.989 9.830 -0.0479 0.2780 0.1541 22752TIP3 H124830 4.337 9.972 9.738 -0.5685 0.9655 -0.1075 22752TIP3 H224831 4.312 10.085 9.837 -1.2600 0.2248 0.5746 22753TIP3 OH224832 11.445 6.823 3.819 0.0683 -0.0655 -0.0775 22753TIP3 H124833 11.530 6.820 3.774 0.3459 0.7488 0.3729 22753TIP3 H224834 11.432 6.734 3.850 0.3473 -0.4074 -0.8896 22754TIP3 OH224835 5.203 4.600 0.979 0.2895 -0.3925 0.0111 22754TIP3 H124836 5.159 4.515 0.978 0.7096 -0.6078 -0.2811 22754TIP3 H224837 5.281 4.586 1.032 0.8509 -0.4424 -0.8068 22755TIP3 OH224838 7.111 2.164 2.021 -0.0783 0.1000 -0.0944 22755TIP3 H124839 7.204 2.178 2.002 -0.2006 -0.4473 -1.1763 22755TIP3 H224840 7.086 2.092 1.964 -0.9796 -0.3040 0.7905 22756TIP3 OH224841 9.311 2.867 1.698 0.0602 0.3411 -0.2005 22756TIP3 H124842 9.279 2.864 1.788 -1.0636 2.2148 -0.4826 22756TIP3 H224843 9.240 2.909 1.649 1.3064 0.8452 -1.6387 22757TIP3 OH224844 5.975 9.458 3.570 0.3202 0.6440 -0.0775 22757TIP3 H124845 5.995 9.548 3.595 0.1790 1.1528 -1.7194 22757TIP3 H224846 6.028 9.443 3.492 -0.8886 -0.1489 -0.7622 22758TIP3 OH224847 11.155 6.128 11.503 0.0657 0.2530 -0.0713 22758TIP3 H124848 11.084 6.070 11.529 0.0552 -0.3919 -1.4142 22758TIP3 H224849 11.150 6.130 11.407 1.9558 0.0256 -0.2234 22759TIP3 OH224850 9.909 1.485 9.055 0.1733 -0.6684 1.0664 22759TIP3 H124851 9.900 1.390 9.065 -1.7241 -0.5117 1.1100 22759TIP3 H224852 9.839 1.522 9.109 2.8550 0.9375 3.8234 22760TIP3 OH224853 0.452 3.629 8.634 -0.0803 0.5165 0.1923 22760TIP3 H124854 0.412 3.695 8.690 -0.6711 -0.6450 1.1923 22760TIP3 H224855 0.384 3.607 8.570 -1.0877 -1.3798 1.8260 22761TIP3 OH224856 10.127 2.689 0.695 0.2842 0.1965 -0.5695 22761TIP3 H124857 10.053 2.629 0.687 0.0832 0.0528 1.7327 22761TIP3 H224858 10.200 2.643 0.652 0.1319 -1.7471 1.0850 22762TIP3 OH224859 5.392 6.457 2.429 0.4958 0.3708 -1.0576 22762TIP3 H124860 5.480 6.492 2.416 0.3933 0.2936 -2.0603 22762TIP3 H224861 5.355 6.510 2.499 1.0400 0.9511 -1.2026 22763TIP3 OH224862 2.661 2.306 11.631 0.5065 -0.2738 -0.0794 22763TIP3 H124863 2.672 2.211 11.622 -2.9484 -0.7707 -0.2107 22763TIP3 H224864 2.642 2.337 11.543 0.5067 0.3893 0.1430 22764TIP3 OH224865 0.962 4.437 3.787 -0.1215 0.4290 -0.2342 22764TIP3 H124866 0.995 4.522 3.815 -0.6487 0.3226 0.7717 22764TIP3 H224867 1.024 4.374 3.825 -1.2862 0.2423 1.4338 22765TIP3 OH224868 4.157 6.469 2.472 -0.0967 0.1057 0.3102 22765TIP3 H124869 4.123 6.390 2.515 -0.6561 0.5874 0.7557 22765TIP3 H224870 4.079 6.519 2.448 0.1445 -0.4060 -1.8051 22766TIP3 OH224871 0.594 10.385 1.111 -0.7199 -0.1842 0.3711 22766TIP3 H124872 0.675 10.381 1.059 -0.4444 -0.5410 0.8158 22766TIP3 H224873 0.524 10.366 1.048 -0.3158 -1.5527 0.3073 22767TIP3 OH224874 9.773 10.029 3.174 0.1064 -0.6314 -0.6144 22767TIP3 H124875 9.694 10.042 3.122 0.0760 -0.1276 -0.4538 22767TIP3 H224876 9.842 10.074 3.124 -0.3838 2.1112 0.9781 22768TIP3 OH224877 4.171 8.526 11.545 -0.1296 -0.0900 0.6439 22768TIP3 H124878 4.183 8.431 11.554 -0.2649 -0.3491 -1.4684 22768TIP3 H224879 4.210 8.562 11.624 -0.2545 -1.9173 1.5959 22769TIP3 OH224880 4.890 4.954 2.831 -0.7217 0.2153 -0.2787 22769TIP3 H124881 4.833 5.019 2.873 0.3124 0.5405 0.6931 22769TIP3 H224882 4.938 5.004 2.765 0.6190 0.6721 0.9717 22770TIP3 OH224883 6.613 2.215 11.780 0.4921 0.0748 0.0222 22770TIP3 H124884 6.534 2.162 11.791 0.6141 -0.4631 -1.4701 22770TIP3 H224885 6.583 2.305 11.792 -0.1102 -0.1974 0.6104 22771TIP3 OH224886 8.071 8.195 8.668 -0.4949 -0.6232 -0.5594 22771TIP3 H124887 7.975 8.199 8.673 -0.4243 0.7053 0.2242 22771TIP3 H224888 8.093 8.230 8.582 -0.6323 1.4582 0.2089 22772TIP3 OH224889 0.674 2.799 12.425 0.0543 -0.6542 0.5929 22772TIP3 H124890 0.628 2.844 12.496 0.8408 0.5295 0.3670 22772TIP3 H224891 0.763 2.834 12.427 0.4525 -1.5774 -0.1468 22773TIP3 OH224892 4.777 8.048 1.052 0.0429 0.0608 -0.4898 22773TIP3 H124893 4.782 8.078 1.143 1.5063 -0.4205 -0.3748 22773TIP3 H224894 4.781 7.952 1.059 2.4459 0.0482 -1.1069 22774TIP3 OH224895 3.039 5.705 11.434 0.1199 -0.1826 0.5951 22774TIP3 H124896 3.134 5.718 11.430 -0.2119 2.4614 -0.4675 22774TIP3 H224897 3.007 5.777 11.488 -1.2610 -1.5425 1.6779 22775TIP3 OH224898 1.187 7.882 8.164 -0.1411 -0.6813 -0.4247 22775TIP3 H124899 1.194 7.973 8.193 -1.0884 -0.7199 -0.0284 22775TIP3 H224900 1.116 7.883 8.100 -0.3408 -1.1730 -0.2187 22776TIP3 OH224901 11.869 8.900 8.151 -0.3318 0.1786 -0.1759 22776TIP3 H124902 11.961 8.910 8.125 0.3393 -0.0517 1.9050 22776TIP3 H224903 11.853 8.806 8.145 0.2771 -0.0699 1.4815 22777TIP3 OH224904 9.958 5.212 11.772 -0.1007 -0.8483 -0.3504 22777TIP3 H124905 10.048 5.239 11.754 -0.0268 0.6695 1.8202 22777TIP3 H224906 9.905 5.283 11.737 -0.1630 0.2199 1.7741 22778TIP3 OH224907 10.621 8.883 1.004 -0.1076 0.0601 0.0814 22778TIP3 H124908 10.678 8.899 1.080 -2.2495 -0.6880 1.9473 22778TIP3 H224909 10.555 8.951 1.009 -1.2268 -0.9840 -0.1304 22779TIP3 OH224910 4.340 10.298 11.339 0.8349 -0.1978 -0.0819 22779TIP3 H124911 4.385 10.341 11.266 0.2679 -1.3810 -1.1776 22779TIP3 H224912 4.367 10.206 11.332 0.8715 -0.3157 1.2943 22780TIP3 OH224913 2.635 2.820 3.996 -0.6211 0.7769 -0.2762 22780TIP3 H124914 2.584 2.740 4.008 2.1217 -1.1568 -0.5981 22780TIP3 H224915 2.645 2.855 4.085 -0.2622 -0.2988 0.1174 22781TIP3 OH224916 8.919 11.833 10.068 -0.9341 0.3365 0.4404 22781TIP3 H124917 8.995 11.778 10.049 -1.4638 -0.8131 1.5124 22781TIP3 H224918 8.890 11.864 9.982 0.4619 0.4358 -0.0226 22782TIP3 OH224919 11.526 0.347 10.853 -1.0947 0.2282 -0.1457 22782TIP3 H124920 11.582 0.270 10.857 -1.4202 -0.0767 -1.3115 22782TIP3 H224921 11.450 0.319 10.802 0.2635 2.2161 -3.6056 22783TIP3 OH224922 0.529 9.948 8.835 -0.3080 -0.9252 0.0351 22783TIP3 H124923 0.589 9.917 8.767 0.3752 1.4163 -0.4925 22783TIP3 H224924 0.581 9.943 8.916 -0.0563 -0.7349 -0.1141 22784TIP3 OH224925 6.321 5.325 3.172 0.8008 0.4406 0.4074 22784TIP3 H124926 6.233 5.335 3.209 0.6883 -0.5291 0.4256 22784TIP3 H224927 6.359 5.252 3.220 1.0709 -0.1109 -0.6168 22785TIP3 OH224928 2.705 9.215 2.341 0.8150 -0.1330 -0.0407 22785TIP3 H124929 2.694 9.142 2.279 1.8981 -1.6324 1.4558 22785TIP3 H224930 2.639 9.279 2.314 0.1817 -1.4143 -1.7448 22786TIP3 OH224931 0.509 5.970 3.717 0.5251 0.2953 0.1864 22786TIP3 H124932 0.478 5.895 3.667 0.8392 -0.5372 1.1926 22786TIP3 H224933 0.519 5.936 3.806 1.5619 1.2963 0.4675 22787TIP3 OH224934 8.085 6.610 10.270 0.1650 0.1223 0.2072 22787TIP3 H124935 8.009 6.635 10.323 -0.1771 0.9990 -0.6873 22787TIP3 H224936 8.048 6.571 10.191 0.5821 1.8570 -0.8895 22788TIP3 OH224937 0.626 11.001 11.348 -0.1078 0.6208 -0.0216 22788TIP3 H124938 0.704 10.960 11.385 -1.5053 -0.8581 1.4257 22788TIP3 H224939 0.658 11.048 11.271 2.2915 0.5806 0.8844 22789TIP3 OH224940 5.512 3.158 9.709 0.0937 0.6572 -0.2281 22789TIP3 H124941 5.537 3.246 9.737 1.4141 -0.2167 1.4778 22789TIP3 H224942 5.523 3.103 9.787 -1.0526 -0.9716 -1.1479 22790TIP3 OH224943 6.344 10.215 1.550 0.6365 -0.1353 -0.5174 22790TIP3 H124944 6.383 10.298 1.525 -1.0371 1.1345 0.8544 22790TIP3 H224945 6.286 10.192 1.477 -0.1232 0.7589 -0.2132 22791TIP3 OH224946 8.336 0.735 10.554 0.2864 0.5609 -0.7523 22791TIP3 H124947 8.318 0.705 10.465 1.7073 -3.0816 0.0263 22791TIP3 H224948 8.431 0.725 10.564 0.0785 0.2980 1.3605 22792TIP3 OH224949 6.748 6.018 1.646 -0.3855 0.1201 -0.5730 22792TIP3 H124950 6.685 6.023 1.717 -0.8599 1.3234 -1.0367 22792TIP3 H224951 6.831 6.043 1.686 0.6426 -4.5393 0.8109 22793TIP3 OH224952 9.342 0.495 10.531 -0.1546 -0.1652 0.0445 22793TIP3 H124953 9.325 0.424 10.593 -1.7450 -0.7492 -1.0116 22793TIP3 H224954 9.256 0.518 10.495 0.1282 3.0862 1.1274 22794TIP3 OH224955 2.047 0.315 12.464 -0.0437 0.1260 -0.0985 22794TIP3 H124956 2.119 0.327 12.525 0.4624 -0.4375 -0.5790 22794TIP3 H224957 2.066 0.375 12.392 0.7044 -1.0380 -0.8963 22795TIP3 OH224958 3.411 8.507 0.159 0.4352 -0.4294 0.1142 22795TIP3 H124959 3.408 8.420 0.198 0.6983 -0.4499 0.0893 22795TIP3 H224960 3.487 8.549 0.198 1.8833 -1.1416 -1.7988 22796TIP3 OH224961 5.762 3.716 0.173 0.4725 0.3549 0.2380 22796TIP3 H124962 5.789 3.665 0.250 -1.9381 -3.1307 -0.9674 22796TIP3 H224963 5.681 3.759 0.201 -0.6026 -1.2030 -0.3346 22797TIP3 OH224964 6.789 7.337 2.189 -0.0885 0.4415 0.3492 22797TIP3 H124965 6.790 7.242 2.183 -0.6139 0.4575 -0.0087 22797TIP3 H224966 6.859 7.366 2.130 -1.0584 0.3396 -0.8913 22798TIP3 OH224967 11.595 10.019 0.526 -0.1588 0.0195 0.4266 22798TIP3 H124968 11.645 9.998 0.604 -0.9434 -3.2516 0.1808 22798TIP3 H224969 11.505 10.029 0.556 -0.3745 -0.6889 0.0391 22799TIP3 OH224970 1.490 11.277 12.291 -0.0180 -0.2710 -0.0017 22799TIP3 H124971 1.549 11.246 12.222 -2.2200 -2.0598 -1.2209 22799TIP3 H224972 1.499 11.213 12.361 1.1927 0.7802 0.8381 22800TIP3 OH224973 10.742 4.472 10.445 0.5341 -0.8076 -0.1542 22800TIP3 H124974 10.785 4.395 10.483 1.7997 0.0993 0.3295 22800TIP3 H224975 10.662 4.482 10.497 0.1500 -2.0172 -0.4884 22801TIP3 OH224976 3.764 5.416 3.343 -0.3811 0.3035 0.4855 22801TIP3 H124977 3.794 5.330 3.369 1.5042 0.8245 0.1656 22801TIP3 H224978 3.749 5.409 3.248 -1.5856 -0.0213 0.6834 22802TIP3 OH224979 6.382 10.586 1.828 0.1464 0.6015 -0.3125 22802TIP3 H124980 6.374 10.498 1.866 -1.3150 1.4280 1.4841 22802TIP3 H224981 6.378 10.572 1.734 -2.6806 -1.1154 -0.0574 22803TIP3 OH224982 5.398 5.869 1.322 0.2765 -0.5771 0.1479 22803TIP3 H124983 5.475 5.846 1.270 -0.5974 0.5752 -1.7797 22803TIP3 H224984 5.324 5.844 1.266 -0.7453 -0.7622 1.5462 22804TIP3 OH224985 3.018 7.466 11.806 0.5579 0.6719 0.2170 22804TIP3 H124986 2.970 7.478 11.724 0.0628 -0.2067 0.3652 22804TIP3 H224987 3.109 7.455 11.779 0.1615 -1.5487 -0.4016 22805TIP3 OH224988 9.361 6.111 12.226 0.9412 -0.3837 -0.0183 22805TIP3 H124989 9.272 6.145 12.213 0.0417 -1.4864 2.4782 22805TIP3 H224990 9.419 6.182 12.197 -0.7055 0.3941 -1.6516 22806TIP3 OH224991 3.186 9.414 0.483 -0.5883 0.5330 -1.0624 22806TIP3 H124992 3.278 9.392 0.467 -0.3357 0.0880 0.8306 22806TIP3 H224993 3.152 9.435 0.396 1.6122 1.9891 -1.6692 22807TIP3 OH224994 1.814 8.435 1.867 -0.2157 0.0971 0.1787 22807TIP3 H124995 1.742 8.441 1.805 1.3017 -0.6456 -1.7507 22807TIP3 H224996 1.807 8.515 1.920 -2.5153 -0.0594 0.2016 22808TIP3 OH224997 3.145 5.771 12.094 0.4234 -0.4124 -0.4034 22808TIP3 H124998 3.211 5.701 12.100 2.3941 1.2717 -1.4261 22808TIP3 H224999 3.186 5.846 12.135 -1.5477 0.2932 0.4054 22809TIP3 OH225000 8.826 7.287 4.048 0.3503 0.8442 0.1365 22809TIP3 H125001 8.864 7.236 4.119 0.2734 -0.0410 -0.4440 22809TIP3 H225002 8.731 7.277 4.061 0.3362 0.8479 0.0296 22810TIP3 OH225003 6.516 4.139 2.980 -0.7733 0.4020 1.0077 22810TIP3 H125004 6.438 4.092 3.010 -1.4134 1.4494 1.0248 22810TIP3 H225005 6.482 4.210 2.926 0.2501 -0.0845 -0.3343 22811TIP3 OH225006 10.543 8.801 12.820 0.4338 -0.5180 0.6136 22811TIP3 H125007 10.628 8.802 12.776 0.0379 0.6779 -0.1761 22811TIP3 H225008 10.479 8.794 12.749 -0.1593 -0.4487 1.1331 22812TIP3 OH225009 5.124 8.735 0.904 -0.0645 -0.2775 0.1148 22812TIP3 H125010 5.104 8.690 0.822 -0.9493 -0.0952 0.2213 22812TIP3 H225011 5.051 8.714 0.962 1.4298 -1.9415 1.5235 22813TIP3 OH225012 8.325 9.204 8.816 0.6980 0.2149 0.1660 22813TIP3 H125013 8.281 9.170 8.894 1.9681 -1.4240 0.2103 22813TIP3 H225014 8.317 9.135 8.751 2.9015 -0.0338 0.0914 22814TIP3 OH225015 10.934 3.525 3.927 0.6672 0.2352 0.3021 22814TIP3 H125016 10.993 3.528 3.852 0.5811 0.1817 0.2320 22814TIP3 H225017 10.846 3.526 3.889 0.5864 -2.1319 0.2553 22815TIP3 OH225018 1.838 2.691 1.910 -0.0339 -0.1710 0.3755 22815TIP3 H125019 1.915 2.700 1.967 0.2979 -0.5136 -0.0086 22815TIP3 H225020 1.853 2.609 1.863 -0.7227 -0.3298 0.4184 22816TIP3 OH225021 3.588 8.445 12.633 0.2631 0.4436 0.3467 22816TIP3 H125022 3.523 8.475 12.570 0.7751 0.8854 0.0119 22816TIP3 H225023 3.581 8.507 12.706 -0.6126 -0.3101 0.9251 22817TIP3 OH225024 6.575 0.292 1.770 0.2802 -0.7354 -0.1979 22817TIP3 H125025 6.657 0.329 1.803 -0.5249 -0.0295 1.0996 22817TIP3 H225026 6.540 0.360 1.712 -0.5381 0.0381 1.1394 22818TIP3 OH225027 2.676 0.933 0.381 0.1535 0.2819 -0.7322 22818TIP3 H125028 2.711 0.849 0.351 0.8476 0.2156 0.2163 22818TIP3 H225029 2.680 0.928 0.476 -1.2039 0.8195 -0.6240 22819TIP3 OH225030 5.689 3.420 1.509 -0.0203 -0.4226 0.1168 22819TIP3 H125031 5.642 3.462 1.436 0.2009 -1.1675 -0.4661 22819TIP3 H225032 5.731 3.492 1.555 0.3430 0.0077 -0.8646 22820TIP3 OH225033 2.294 1.779 0.116 0.4928 -1.1033 -0.0673 22820TIP3 H125034 2.205 1.784 0.151 -0.3027 -0.2205 -2.1043 22820TIP3 H225035 2.309 1.685 0.103 0.8538 -1.4887 2.5528 22821TIP3 OH225036 7.416 11.178 9.677 0.1215 0.1079 -0.8109 22821TIP3 H125037 7.419 11.161 9.583 -1.3923 -1.5063 -0.6232 22821TIP3 H225038 7.491 11.235 9.693 -0.4385 1.6793 -3.2208 22822TIP3 OH225039 4.965 6.208 10.620 0.2981 -0.1397 0.3666 22822TIP3 H125040 4.918 6.215 10.703 1.4513 0.8377 0.9602 22822TIP3 H225041 4.972 6.113 10.606 -0.8309 -0.3177 0.8177 22823TIP3 OH225042 0.944 3.701 3.875 -0.6158 0.7456 0.2554 22823TIP3 H125043 0.889 3.727 3.801 -1.2335 -1.7265 -0.2373 22823TIP3 H225044 1.030 3.737 3.854 -1.1335 1.3878 -0.9001 22824TIP3 OH225045 6.785 9.773 12.328 0.1264 0.0214 0.3474 22824TIP3 H125046 6.805 9.858 12.367 -1.4659 0.3813 0.4369 22824TIP3 H225047 6.771 9.715 12.404 -0.2142 0.0424 0.3034 22825TIP3 OH225048 8.145 6.683 4.201 0.0780 -0.1074 -0.0426 22825TIP3 H125049 8.057 6.701 4.234 -1.2547 -0.4187 -3.1050 22825TIP3 H225050 8.195 6.761 4.224 -2.1025 1.9127 -1.6110 22826TIP3 OH225051 10.125 7.836 8.379 0.4486 0.3046 0.0341 22826TIP3 H125052 10.139 7.878 8.294 -0.1548 0.7487 0.1480 22826TIP3 H225053 10.175 7.889 8.441 1.2370 -0.2688 -0.0972 22827TIP3 OH225054 11.335 3.927 10.963 0.5288 -0.0706 0.1614 22827TIP3 H125055 11.341 4.018 10.932 0.7880 -0.1740 -0.0973 22827TIP3 H225056 11.415 3.886 10.931 0.7901 -0.1879 0.9570 22828TIP3 OH225057 3.741 1.311 12.757 -0.1078 0.2703 0.2015 22828TIP3 H125058 3.786 1.380 12.709 0.9287 -0.1883 0.4962 22828TIP3 H225059 3.803 1.285 12.825 0.1624 -1.9989 -0.8370 22829TIP3 OH225060 7.846 3.642 3.395 0.7216 -0.2955 0.5409 22829TIP3 H125061 7.754 3.631 3.369 0.9518 0.4220 -0.6307 22829TIP3 H225062 7.859 3.737 3.396 1.2979 -0.3754 1.3065 22830TIP3 OH225063 9.280 8.757 11.768 -0.5184 -0.1845 -0.0370 22830TIP3 H125064 9.208 8.821 11.768 -0.3743 -0.0005 1.3226 22830TIP3 H225065 9.243 8.681 11.723 -1.5595 -0.0743 0.5995 22831TIP3 OH225066 8.160 5.191 10.719 0.0234 -0.1888 -0.5485 22831TIP3 H125067 8.160 5.180 10.814 1.0195 0.6933 -0.4277 22831TIP3 H225068 8.094 5.129 10.688 -0.7060 -0.1086 0.7606 22832TIP3 OH225069 9.365 1.941 12.577 -0.3325 0.0464 0.3093 22832TIP3 H125070 9.344 1.847 12.572 -1.1402 0.2929 -1.8514 22832TIP3 H225071 9.292 1.984 12.533 -0.0954 1.7490 1.5015 22833TIP3 OH225072 7.287 10.159 0.606 -0.5515 0.5157 -0.1138 22833TIP3 H125073 7.341 10.091 0.565 1.3422 2.2721 -0.6991 22833TIP3 H225074 7.244 10.203 0.533 -0.2608 1.1540 0.0946 22834TIP3 OH225075 10.810 8.904 0.488 -0.5126 0.1987 0.4470 22834TIP3 H125076 10.740 8.850 0.451 -1.9566 2.0074 0.3954 22834TIP3 H225077 10.768 8.987 0.508 0.7812 0.1708 3.8726 22835TIP3 OH225078 9.202 11.757 10.949 -0.5385 -0.0686 0.3065 22835TIP3 H125079 9.244 11.710 11.020 0.2950 1.2000 0.6892 22835TIP3 H225080 9.251 11.732 10.871 -0.2136 0.0200 0.4797 22836TIP3 OH225081 11.678 0.742 2.316 -0.4821 -0.0891 0.0933 22836TIP3 H125082 11.624 0.726 2.393 -0.5429 0.5224 0.1836 22836TIP3 H225083 11.713 0.830 2.329 0.3806 -0.3972 -0.0536 22837TIP3 OH225084 1.106 10.345 3.010 -0.5232 0.1567 -0.2342 22837TIP3 H125085 1.054 10.420 2.981 -0.0105 0.3184 -0.7672 22837TIP3 H225086 1.187 10.352 2.960 -0.1959 -0.3774 0.2106 22838TIP3 OH225087 11.680 2.161 2.864 -0.9778 -0.1095 0.6574 22838TIP3 H125088 11.732 2.154 2.785 -1.7796 0.0569 0.1017 22838TIP3 H225089 11.589 2.153 2.834 -1.2702 -0.6425 1.6265 22839TIP3 OH225090 8.819 7.213 12.688 -0.1309 -0.3260 0.0096 22839TIP3 H125091 8.867 7.134 12.665 0.9272 0.5143 -0.7595 22839TIP3 H225092 8.756 7.224 12.616 -1.6475 -1.4963 1.0788 22840TIP3 OH225093 5.548 10.010 12.753 -0.8274 -0.4508 -0.2324 22840TIP3 H125094 5.511 9.928 12.719 -0.0630 -0.9592 0.1390 22840TIP3 H225095 5.500 10.027 12.833 -1.8965 0.1787 -0.9791 22841TIP3 OH225096 8.324 0.160 8.559 0.4584 -0.2463 -0.1976 22841TIP3 H125097 8.300 0.076 8.521 0.1719 0.2434 -1.1611 22841TIP3 H225098 8.262 0.222 8.520 1.5656 0.6329 -0.6358 22842TIP3 OH225099 1.554 9.382 2.770 0.5184 -0.0456 -0.2736 22842TIP3 H125100 1.638 9.412 2.805 -0.1748 -0.6446 2.1050 22842TIP3 H225101 1.494 9.455 2.786 0.2600 -0.1996 -0.5390 22843TIP3 OH225102 9.098 2.927 3.867 -0.2193 0.3029 -0.6372 22843TIP3 H125103 9.103 3.017 3.899 0.0308 0.5939 -1.4521 22843TIP3 H225104 9.150 2.876 3.929 -2.6097 0.2145 1.4286 22844TIP3 OH225105 8.725 6.534 8.062 -0.0925 -0.0376 -0.1899 22844TIP3 H125106 8.693 6.464 8.005 -0.9529 0.5183 -0.4113 22844TIP3 H225107 8.645 6.571 8.100 0.3724 0.6775 0.0966 22845TIP3 OH225108 5.759 7.192 0.101 -0.0992 0.1202 -0.4684 22845TIP3 H125109 5.795 7.171 0.187 -1.0875 0.6630 0.0958 22845TIP3 H225110 5.735 7.284 0.107 0.4042 0.3341 -1.5433 22846TIP3 OH225111 2.193 6.217 10.661 0.5248 0.3585 -0.4053 22846TIP3 H125112 2.261 6.152 10.675 0.8148 0.3316 -1.7938 22846TIP3 H225113 2.157 6.196 10.575 -2.0194 -0.3143 0.7183 22847TIP3 OH225114 2.236 0.771 0.567 0.6007 -0.4707 -1.1275 22847TIP3 H125115 2.300 0.778 0.638 -0.2644 1.3823 -0.4475 22847TIP3 H225116 2.164 0.720 0.604 -0.6972 2.0335 0.1324 22848TIP3 OH225117 9.035 10.323 3.477 0.0862 -0.4711 -0.6672 22848TIP3 H125118 8.989 10.406 3.467 -0.4357 -0.3273 2.0929 22848TIP3 H225119 9.078 10.329 3.562 -1.3317 -3.5664 0.4415 22849TIP3 OH225120 4.145 11.284 8.714 0.3530 -0.3514 0.0306 22849TIP3 H125121 4.123 11.324 8.798 1.1648 1.8515 -0.7380 22849TIP3 H225122 4.074 11.310 8.656 0.2284 -1.1618 -0.1920 22850TIP3 OH225123 2.662 4.152 8.902 -0.5860 0.2275 -0.2979 22850TIP3 H125124 2.668 4.243 8.931 -2.1686 -0.3964 2.4624 22850TIP3 H225125 2.721 4.105 8.960 -1.0824 -0.6927 -0.5220 22851TIP3 OH225126 1.965 9.999 1.061 -0.1709 0.0201 -0.4270 22851TIP3 H125127 2.015 9.938 1.115 0.9972 2.0336 0.9460 22851TIP3 H225128 1.949 9.952 0.979 3.4170 -1.0474 -0.7015 22852TIP3 OH225129 2.923 5.328 10.817 0.2837 0.5242 0.4613 22852TIP3 H125130 2.962 5.362 10.897 0.3718 2.7255 -0.4615 22852TIP3 H225131 2.997 5.304 10.762 0.2240 -1.2454 1.0832 22853TIP3 OH225132 10.055 5.592 2.629 0.3738 -0.1646 0.4843 22853TIP3 H125133 10.148 5.569 2.623 0.5609 0.7018 -0.2326 22853TIP3 H225134 10.046 5.635 2.714 0.5139 -0.7622 0.8002 22854TIP3 OH225135 0.278 0.099 2.105 0.1854 -0.5365 0.4838 22854TIP3 H125136 0.366 0.061 2.113 0.1965 -0.5890 0.1401 22854TIP3 H225137 0.219 0.025 2.115 0.1068 -0.2438 2.5273 22855TIP3 OH225138 0.771 7.282 10.288 0.7617 -0.1909 -0.2779 22855TIP3 H125139 0.862 7.262 10.268 0.2260 -2.8930 -0.4729 22855TIP3 H225140 0.732 7.303 10.203 1.3157 1.7693 -0.0914 22856TIP3 OH225141 11.700 3.951 9.686 0.3418 -0.5768 0.2151 22856TIP3 H125142 11.749 4.025 9.650 -0.0191 -0.9241 -1.0432 22856TIP3 H225143 11.639 3.991 9.748 -2.0055 0.6709 -2.6236 22857TIP3 OH225144 0.125 5.094 1.336 0.2337 0.0015 0.1502 22857TIP3 H125145 0.185 5.145 1.282 2.7018 -2.5108 0.3159 22857TIP3 H225146 0.083 5.033 1.275 -1.1902 0.8279 0.2596 22858TIP3 OH225147 8.817 1.136 11.038 0.0519 -0.0894 0.1001 22858TIP3 H125148 8.870 1.076 10.985 0.3755 1.0107 -0.8559 22858TIP3 H225149 8.727 1.121 11.009 -0.5061 -3.1369 2.8560 22859TIP3 OH225150 4.890 11.405 0.669 -0.2999 0.4425 -0.4331 22859TIP3 H125151 4.916 11.492 0.699 -0.1811 0.1588 0.3090 22859TIP3 H225152 4.957 11.346 0.704 -1.1928 -0.1279 0.3667 22860TIP3 OH225153 3.589 6.084 9.331 0.4003 -0.2245 -0.4841 22860TIP3 H125154 3.647 6.147 9.373 -0.0939 -0.3763 0.4326 22860TIP3 H225155 3.571 6.122 9.245 0.4085 0.6979 -0.0851 22861TIP3 OH225156 7.744 6.231 8.309 0.1702 -0.0722 0.5565 22861TIP3 H125157 7.724 6.137 8.315 -0.3726 -0.0540 -0.7078 22861TIP3 H225158 7.838 6.236 8.328 -0.3075 -0.5066 3.5181 22862TIP3 OH225159 6.452 5.681 11.839 0.0112 0.1959 0.2803 22862TIP3 H125160 6.357 5.685 11.830 0.1752 0.8675 -1.6945 22862TIP3 H225161 6.475 5.763 11.883 -0.4869 -1.2118 3.4073 22863TIP3 OH225162 3.714 6.077 2.233 0.5701 -0.4643 -0.0327 22863TIP3 H125163 3.715 5.981 2.234 1.2836 -0.5745 -3.2690 22863TIP3 H225164 3.628 6.099 2.269 -0.1554 -2.3684 -0.4615 22864TIP3 OH225165 1.883 9.910 12.527 0.1868 0.0682 -0.0700 22864TIP3 H125166 1.898 9.981 12.465 -3.2251 -0.0863 -1.3082 22864TIP3 H225167 1.804 9.937 12.575 1.2343 -1.0159 2.4603 22865TIP3 OH225168 10.053 7.138 12.654 0.6768 0.5559 -0.1574 22865TIP3 H125169 10.109 7.062 12.671 -1.0383 -0.8149 -0.3563 22865TIP3 H225170 10.014 7.159 12.740 0.7236 0.8595 -0.2084 22866TIP3 OH225171 3.383 0.276 7.815 -0.3774 0.2465 0.0340 22866TIP3 H125172 3.376 0.368 7.790 -1.3757 0.4783 1.0596 22866TIP3 H225173 3.292 0.246 7.821 -0.1624 -0.1510 1.9931 22867TIP3 OH225174 5.581 0.656 11.001 -0.3163 -0.0519 0.1424 22867TIP3 H125175 5.608 0.747 10.988 -2.7100 0.6609 -0.1962 22867TIP3 H225176 5.524 0.636 10.927 0.2578 -1.9113 0.1382 22868TIP3 OH225177 8.333 2.746 11.733 -0.4227 0.4634 -0.2471 22868TIP3 H125178 8.389 2.823 11.744 1.7549 -0.8360 -1.5253 22868TIP3 H225179 8.283 2.741 11.814 2.8927 0.5283 2.0082 22869TIP3 OH225180 2.165 10.687 0.784 -0.4754 0.0401 -0.1309 22869TIP3 H125181 2.164 10.613 0.845 -0.8939 -0.7676 -1.0904 22869TIP3 H225182 2.108 10.753 0.825 1.5131 0.7108 1.7376 22870TIP3 OH225183 5.007 8.769 8.711 0.2279 0.0319 -0.1120 22870TIP3 H125184 4.968 8.818 8.639 -0.6718 1.1921 1.1033 22870TIP3 H225185 4.948 8.694 8.724 0.4155 -0.2012 -0.6019 22871TIP3 OH225186 1.843 7.164 2.504 -0.5477 0.2190 -0.0294 22871TIP3 H125187 1.838 7.259 2.493 -0.3081 0.0260 -2.2850 22871TIP3 H225188 1.752 7.134 2.501 -0.5093 0.1305 -2.7869 22872TIP3 OH225189 3.261 6.037 11.039 0.5615 -0.4820 0.7756 22872TIP3 H125190 3.206 6.104 10.999 1.5646 -0.1050 -0.0160 22872TIP3 H225191 3.220 6.020 11.124 -0.2449 0.4400 0.5885 22873TIP3 OH225192 10.751 9.304 0.037 0.2190 0.0318 -0.0525 22873TIP3 H125193 10.712 9.217 0.046 1.1440 -0.3774 0.0866 22873TIP3 H225194 10.820 9.292 -0.028 0.1366 0.7454 -0.2764 22874TIP3 OH225195 1.701 8.090 12.689 0.1476 -0.4624 0.0895 22874TIP3 H125196 1.792 8.082 12.659 -0.3629 -0.5167 -1.5345 22874TIP3 H225197 1.651 8.106 12.609 -1.2683 -0.3312 0.9751 22875TIP3 OH225198 7.810 5.144 11.146 0.1109 0.0862 -0.2578 22875TIP3 H125199 7.861 5.155 11.065 -1.2277 -0.4465 -1.2060 22875TIP3 H225200 7.719 5.143 11.117 -0.5406 1.9409 1.5004 22876TIP3 OH225201 11.058 0.377 0.403 -0.3137 0.1444 0.5023 22876TIP3 H125202 10.988 0.331 0.448 0.0019 -0.4675 0.3735 22876TIP3 H225203 11.047 0.353 0.311 -0.1898 0.3806 0.4246 22877TIP3 OH225204 2.503 4.227 3.258 0.5199 1.0213 0.7038 22877TIP3 H125205 2.438 4.241 3.189 0.0059 0.2319 1.0222 22877TIP3 H225206 2.505 4.310 3.305 0.1076 1.2192 0.3859 22878TIP3 OH225207 4.745 2.913 5.108 0.1127 -0.3376 -0.1497 22878TIP3 H125208 4.660 2.950 5.086 0.2669 -0.1426 -0.4217 22878TIP3 H225209 4.800 2.988 5.130 0.1656 -0.4760 0.2001 22879TIP3 OH225210 10.880 3.313 1.455 -0.4266 -0.1313 -0.9907 22879TIP3 H125211 10.935 3.390 1.469 -1.5552 0.4665 0.3495 22879TIP3 H225212 10.849 3.322 1.365 1.2164 -0.2039 -1.5905 22880TIP3 OH225213 3.728 8.308 10.623 -0.4633 0.1054 0.1027 22880TIP3 H125214 3.741 8.391 10.669 -1.1509 -0.1947 0.8613 22880TIP3 H225215 3.806 8.298 10.569 0.1961 0.6398 0.9393 22881TIP3 OH225216 1.448 7.654 9.793 -0.0549 -0.1600 0.2458 22881TIP3 H125217 1.536 7.661 9.830 0.2400 1.0508 -0.6261 22881TIP3 H225218 1.428 7.561 9.798 -0.5265 -0.0512 4.4805 22882TIP3 OH225219 1.922 3.084 1.483 1.1351 -0.9388 -0.0265 22882TIP3 H125220 1.835 3.043 1.483 -0.1731 1.5874 1.7477 22882TIP3 H225221 1.905 3.178 1.491 4.0422 -0.3372 0.2685 22883TIP3 OH225222 4.432 6.781 11.775 0.5913 0.4759 0.5093 22883TIP3 H125223 4.391 6.822 11.699 -2.2779 -0.7812 1.2754 22883TIP3 H225224 4.480 6.852 11.818 0.2954 1.7208 -1.1488 22884TIP3 OH225225 8.987 9.874 8.655 0.3746 0.1058 0.3907 22884TIP3 H125226 8.918 9.935 8.629 2.2451 1.9707 -0.5112 22884TIP3 H225227 9.014 9.833 8.572 -0.1786 -1.2594 0.8552 22885TIP3 OH225228 5.655 4.357 1.257 0.2914 0.4536 0.3196 22885TIP3 H125229 5.692 4.270 1.246 -0.9812 -0.1761 0.8189 22885TIP3 H225230 5.691 4.387 1.341 2.2719 1.2589 -0.7398 22886TIP3 OH225231 11.544 9.267 12.796 -0.2447 -0.3672 0.1052 22886TIP3 H125232 11.485 9.208 12.842 -0.4723 -1.5519 -1.6219 22886TIP3 H225233 11.488 9.313 12.733 0.8995 -3.7085 -3.7525 22887TIP3 OH225234 8.411 8.489 2.261 -0.2977 -0.5422 -0.0380 22887TIP3 H125235 8.325 8.520 2.287 0.1614 -0.5779 1.6965 22887TIP3 H225236 8.451 8.562 2.215 -1.4624 -0.7512 -1.4542 22888TIP3 OH225237 2.092 6.676 2.040 -0.7047 -0.5432 0.1169 22888TIP3 H125238 2.178 6.700 2.075 0.0656 -0.6735 -1.6122 22888TIP3 H225239 2.079 6.586 2.069 -0.4758 -0.3663 0.7908 22889TIP3 OH225240 6.892 8.332 1.900 -0.1162 0.4958 -0.4406 22889TIP3 H125241 6.820 8.357 1.957 -0.0594 0.0740 -0.1832 22889TIP3 H225242 6.929 8.254 1.940 0.0510 0.3111 -0.9441 22890TIP3 OH225243 9.092 10.378 11.529 -0.1389 0.3050 -0.2036 22890TIP3 H125244 9.114 10.426 11.449 0.4604 -2.1299 -1.6042 22890TIP3 H225245 9.001 10.351 11.517 -0.2634 0.5135 0.2567 22891TIP3 OH225246 8.053 7.938 12.235 0.1604 -0.0583 -0.5283 22891TIP3 H125247 8.029 7.858 12.189 -0.0228 -0.3504 0.0559 22891TIP3 H225248 7.976 7.994 12.227 -0.2283 -0.4718 0.2028 22892TIP3 OH225249 1.251 0.164 1.890 -0.1344 -0.3365 0.0069 22892TIP3 H125250 1.210 0.079 1.878 -0.0046 -0.3508 -0.3344 22892TIP3 H225251 1.245 0.206 1.805 -0.5794 0.1684 0.2800 22893TIP3 OH225252 3.975 3.250 0.271 -0.5423 -0.0495 -0.7174 22893TIP3 H125253 3.941 3.176 0.321 0.1748 0.0446 -0.0660 22893TIP3 H225254 4.031 3.211 0.204 1.4239 -0.0633 0.8467 22894TIP3 OH225255 11.324 1.960 0.851 0.1024 -0.1895 -1.1852 22894TIP3 H125256 11.259 2.026 0.872 -0.3731 -0.9270 -0.3001 22894TIP3 H225257 11.376 1.999 0.780 0.4114 1.4923 -0.0851 22895TIP3 OH225258 1.024 8.902 8.986 -0.3222 0.3246 -0.5072 22895TIP3 H125259 1.049 8.962 8.916 1.4503 0.8224 0.4889 22895TIP3 H225260 1.005 8.819 8.942 3.2833 -0.1480 -1.4566 22896TIP3 OH225261 1.297 5.554 10.614 0.1427 0.0659 0.0797 22896TIP3 H125262 1.368 5.491 10.605 0.0358 -0.1989 0.9159 22896TIP3 H225263 1.243 5.519 10.686 -0.4338 0.6257 -0.0663 22897TIP3 OH225264 5.665 8.307 8.243 -0.3715 -0.3548 -0.3491 22897TIP3 H125265 5.667 8.280 8.335 0.7099 -0.9469 -0.5245 22897TIP3 H225266 5.618 8.391 8.244 -0.2096 -0.2548 0.7672 22898TIP3 OH225267 0.187 1.128 2.764 0.2291 0.7561 -0.0848 22898TIP3 H125268 0.268 1.104 2.808 -1.1989 -0.9346 1.7782 22898TIP3 H225269 0.179 1.064 2.693 1.1962 1.8383 -1.2225 22899TIP3 OH225270 7.121 4.283 10.322 0.4900 -0.5833 -0.4806 22899TIP3 H125271 7.109 4.279 10.227 0.2009 1.5387 -0.5785 22899TIP3 H225272 7.034 4.267 10.359 0.4398 -0.6032 -0.6091 22900TIP3 OH225273 4.893 6.439 9.496 -0.5996 0.0602 0.5342 22900TIP3 H125274 4.861 6.349 9.489 -1.7337 0.5842 -2.1125 22900TIP3 H225275 4.817 6.490 9.524 -0.8107 0.5834 -0.8959 22901TIP3 OH225276 3.883 5.183 9.243 0.1345 0.2784 -0.1232 22901TIP3 H125277 3.811 5.245 9.229 -0.1779 0.0875 0.5881 22901TIP3 H225278 3.851 5.100 9.207 -0.1593 0.0999 0.5385 22902TIP3 OH225279 7.790 5.089 11.820 -0.1015 0.0820 -0.6346 22902TIP3 H125280 7.758 5.037 11.746 -2.1623 -0.8888 0.8138 22902TIP3 H225281 7.831 5.025 11.878 -1.2443 0.2617 0.4309 22903TIP3 OH225282 1.509 3.215 12.896 -0.3102 0.0530 0.1165 22903TIP3 H125283 1.502 3.298 12.850 0.1953 0.7796 1.3220 22903TIP3 H225284 1.440 3.218 12.963 0.1266 -0.2151 0.5900 22904TIP3 OH225285 11.841 5.917 2.984 -0.4722 -0.2864 -0.0016 22904TIP3 H125286 11.845 6.003 2.942 -0.0381 0.0795 0.7604 22904TIP3 H225287 11.786 5.931 3.061 -1.6799 -1.0662 -0.6947 22905TIP3 OH225288 7.037 1.293 1.091 0.3482 0.1746 -0.2315 22905TIP3 H125289 6.947 1.326 1.099 0.6220 0.8152 0.3021 22905TIP3 H225290 7.090 1.358 1.136 0.9938 -0.6043 0.1597 22906TIP3 OH225291 10.050 11.325 3.316 0.0232 -0.5456 -0.2369 22906TIP3 H125292 10.070 11.348 3.226 3.5472 0.4692 0.6566 22906TIP3 H225293 10.017 11.407 3.354 0.3113 -0.4601 -0.1677 22907TIP3 OH225294 6.219 2.453 9.017 0.0334 0.1008 0.1276 22907TIP3 H125295 6.148 2.470 9.080 0.3134 0.5818 0.3234 22907TIP3 H225296 6.216 2.358 9.003 -2.4781 0.3736 -2.0549 22908TIP3 OH225297 10.748 0.084 10.976 0.7866 0.4798 0.0564 22908TIP3 H125298 10.770 -0.009 10.988 -1.5324 -0.4058 -1.6689 22908TIP3 H225299 10.811 0.131 11.031 1.2793 -2.1559 1.9578 22909TIP3 OH225300 3.258 5.209 1.056 -0.2885 -0.2640 0.0139 22909TIP3 H125301 3.271 5.278 0.991 2.2751 -0.0652 0.6312 22909TIP3 H225302 3.169 5.223 1.088 -0.9145 0.8542 -2.0053 22910TIP3 OH225303 4.236 8.776 10.039 -0.8579 -0.2899 -0.1587 22910TIP3 H125304 4.214 8.810 10.125 -1.7968 -1.5777 0.1450 22910TIP3 H225305 4.203 8.686 10.039 1.4648 -1.2219 -0.9193 22911TIP3 OH225306 0.584 10.083 10.852 -0.0853 -0.4213 -0.3304 22911TIP3 H125307 0.583 10.156 10.791 0.0244 -0.8206 -0.8129 22911TIP3 H225308 0.647 10.109 10.919 -0.5856 0.2397 -0.1067 22912TIP3 OH225309 7.231 0.578 9.374 0.2699 -0.6095 0.0724 22912TIP3 H125310 7.312 0.536 9.345 1.2335 0.4823 1.1095 22912TIP3 H225311 7.175 0.576 9.296 1.5073 -0.8407 -0.8532 22913TIP3 OH225312 2.743 4.554 3.526 -0.4202 0.0694 -0.0297 22913TIP3 H125313 2.790 4.565 3.609 1.6180 1.2093 -1.2445 22913TIP3 H225314 2.732 4.459 3.517 1.8201 -0.2972 0.3001 22914TIP3 OH225315 3.871 8.846 9.395 -0.0793 0.1407 0.1040 22914TIP3 H125316 3.861 8.823 9.487 -1.8922 1.2842 0.2474 22914TIP3 H225317 3.965 8.863 9.384 0.0891 0.5321 1.8798 22915TIP3 OH225318 1.734 1.788 1.910 -0.3255 0.1753 -0.4163 22915TIP3 H125319 1.797 1.777 1.839 -0.6052 -1.8538 -0.4067 22915TIP3 H225320 1.664 1.842 1.872 -0.4445 -0.8262 -1.7017 22916TIP3 OH225321 0.313 9.783 3.736 -0.7555 0.2239 0.1615 22916TIP3 H125322 0.396 9.760 3.777 -0.6554 -1.9689 -1.1230 22916TIP3 H225323 0.265 9.831 3.804 -0.2759 -2.5190 2.6323 22917TIP3 OH225324 9.683 8.675 10.051 0.0321 -0.3366 0.3584 22917TIP3 H125325 9.744 8.662 10.123 -1.9841 0.5574 2.3559 22917TIP3 H225326 9.708 8.758 10.012 1.3261 -0.9692 -0.1961 22918TIP3 OH225327 11.482 6.321 10.651 -0.3359 -0.2466 -0.1006 22918TIP3 H125328 11.562 6.316 10.598 -1.2140 1.9643 -1.7635 22918TIP3 H225329 11.479 6.411 10.682 -1.9878 -0.3978 0.2745 22919TIP3 OH225330 6.534 8.745 10.714 -0.1055 0.4626 0.5909 22919TIP3 H125331 6.513 8.657 10.683 -0.6059 -0.1406 2.5183 22919TIP3 H225332 6.626 8.757 10.690 0.1256 -0.8038 0.7741 22920TIP3 OH225333 8.854 9.527 11.923 0.0179 -0.5763 -0.7146 22920TIP3 H125334 8.873 9.488 11.838 -0.3871 1.6106 -1.8788 22920TIP3 H225335 8.846 9.452 11.983 0.5914 -2.1494 -2.5157 22921TIP3 OH225336 5.851 2.630 0.160 -0.2293 -0.2194 0.0009 22921TIP3 H125337 5.788 2.610 0.091 -1.1253 -0.4005 0.8500 22921TIP3 H225338 5.927 2.576 0.140 -0.3953 -0.1195 -0.9439 22922TIP3 OH225339 5.731 8.267 4.836 -0.2272 0.0414 -0.0640 22922TIP3 H125340 5.706 8.177 4.814 -1.2994 0.1117 0.7593 22922TIP3 H225341 5.821 8.275 4.806 -0.8974 -0.5224 -2.4718 22923TIP3 OH225342 3.070 0.360 10.368 0.0007 0.4166 0.0587 22923TIP3 H125343 3.002 0.402 10.316 -1.9684 0.2921 2.3357 22923TIP3 H225344 3.118 0.433 10.409 0.3002 0.4871 -0.4150 22924TIP3 OH225345 7.677 6.785 11.812 -0.1627 0.0299 0.3687 22924TIP3 H125346 7.658 6.838 11.889 0.6668 -0.7092 1.1154 22924TIP3 H225347 7.739 6.719 11.843 -0.9227 -1.1948 -0.5836 22925TIP3 OH225348 4.312 5.562 3.996 -0.6577 -0.5076 -0.0288 22925TIP3 H125349 4.228 5.590 3.959 -0.4885 -1.4843 -1.2274 22925TIP3 H225350 4.355 5.644 4.021 -1.7063 0.0433 0.0622 22926TIP3 OH225351 10.735 3.361 8.216 -0.7153 0.1871 -0.7367 22926TIP3 H125352 10.653 3.315 8.197 -0.6056 -0.6062 0.5784 22926TIP3 H225353 10.721 3.401 8.302 -0.4507 1.8285 -1.4289 22927TIP3 OH225354 1.272 11.930 1.187 0.4828 -0.1097 0.0612 22927TIP3 H125355 1.247 11.903 1.098 -0.1099 0.0753 0.1651 22927TIP3 H225356 1.208 11.886 1.244 -0.6927 1.7141 0.2196 22928TIP3 OH225357 5.943 6.940 11.216 0.1751 -0.4404 0.3028 22928TIP3 H125358 5.994 6.862 11.196 2.4356 0.9329 0.3702 22928TIP3 H225359 5.955 6.953 11.311 0.1908 0.2359 0.2122 22929TIP3 OH225360 4.187 7.402 1.240 0.4307 -0.5336 0.0642 22929TIP3 H125361 4.219 7.462 1.173 1.4357 -1.3252 -0.1897 22929TIP3 H225362 4.192 7.452 1.321 -2.4288 1.0416 -0.5871 22930TIP3 OH225363 11.780 5.724 12.766 -0.1054 -0.4935 -0.5026 22930TIP3 H125364 11.733 5.678 12.836 -0.1954 -0.4276 -0.5195 22930TIP3 H225365 11.846 5.662 12.737 2.0701 0.5254 1.7992 22931TIP3 OH225366 9.875 7.217 10.838 -0.3267 -0.2676 0.8355 22931TIP3 H125367 9.896 7.275 10.764 1.1155 -0.9807 0.6569 22931TIP3 H225368 9.906 7.264 10.915 -1.8051 0.4630 1.0206 22932TIP3 OH225369 6.464 5.593 8.522 0.0556 -0.2695 1.2488 22932TIP3 H125370 6.501 5.648 8.452 -0.8524 -0.2332 0.7823 22932TIP3 H225371 6.453 5.507 8.481 -0.8125 -0.1582 1.2278 22933TIP3 OH225372 10.756 10.878 3.223 0.5424 -0.5703 -0.0733 22933TIP3 H125373 10.710 10.799 3.251 1.6946 -0.5646 2.0446 22933TIP3 H225374 10.690 10.929 3.178 -1.1747 -1.2139 1.5654 22934TIP3 OH225375 4.467 2.483 1.193 0.4322 -0.1282 -0.2426 22934TIP3 H125376 4.479 2.451 1.282 -1.6072 -0.5470 -0.0731 22934TIP3 H225377 4.553 2.515 1.167 1.1725 -0.4206 1.7044 22935TIP3 OH225378 9.367 0.066 4.377 -0.0785 -0.1540 -0.0417 22935TIP3 H125379 9.301 0.014 4.421 0.2600 0.7376 1.5949 22935TIP3 H225380 9.451 0.033 4.410 0.3014 -0.9001 -1.6668 22936TIP3 OH225381 8.103 1.935 2.061 0.3756 0.0962 -0.5804 22936TIP3 H125382 8.100 2.024 2.025 1.1516 -0.2114 -1.4601 22936TIP3 H225383 8.139 1.946 2.149 1.7464 0.5463 -1.1608 22937TIP3 OH225384 3.363 9.708 2.052 0.5117 0.0910 0.4543 22937TIP3 H125385 3.389 9.619 2.076 -0.5125 -0.8192 -1.4858 22937TIP3 H225386 3.419 9.729 1.977 0.3179 0.8260 0.5149 22938TIP3 OH225387 3.124 3.050 11.862 -0.1362 -0.2334 -0.3619 22938TIP3 H125388 3.040 3.078 11.825 0.8551 -0.4794 -3.0431 22938TIP3 H225389 3.116 3.067 11.955 -2.5137 1.4136 -0.7734 22939TIP3 OH225390 3.860 7.003 1.303 0.2553 -0.2901 0.3181 22939TIP3 H125391 3.807 6.977 1.228 0.2538 -1.3316 0.6566 22939TIP3 H225392 3.872 6.922 1.353 1.4687 0.0900 0.6858 22940TIP3 OH225393 4.973 7.767 2.552 -0.2111 -0.3950 0.0138 22940TIP3 H125394 5.063 7.787 2.528 0.0316 -0.0638 1.1815 22940TIP3 H225395 4.942 7.709 2.482 1.8511 -3.0087 1.1149 22941TIP3 OH225396 11.730 8.914 9.375 -0.4926 -0.5547 0.2037 22941TIP3 H125397 11.757 8.997 9.414 -2.0792 0.5755 -0.9687 22941TIP3 H225398 11.802 8.854 9.394 1.2991 1.4093 0.0022 22942TIP3 OH225399 5.037 0.324 12.478 -0.5936 -0.0704 0.6593 22942TIP3 H125400 5.091 0.403 12.479 -1.0927 0.2761 1.9955 22942TIP3 H225401 5.082 0.264 12.539 -0.2454 -0.8104 -0.3029 22943TIP3 OH225402 10.697 9.946 11.472 0.0976 0.5432 -0.2301 22943TIP3 H125403 10.678 9.954 11.379 -1.4477 -0.1655 -0.0061 22943TIP3 H225404 10.763 10.013 11.489 3.3634 -1.7747 -2.5896 22944TIP3 OH225405 9.384 11.399 8.770 -0.4740 0.6140 0.0709 22944TIP3 H125406 9.390 11.428 8.861 -0.0010 -0.0473 0.2593 22944TIP3 H225407 9.474 11.375 8.746 -0.9100 -1.2579 0.1259 22945TIP3 OH225408 1.114 2.848 8.885 0.5770 -0.1248 -0.5744 22945TIP3 H125409 1.111 2.858 8.980 2.5355 0.6854 -0.5510 22945TIP3 H225410 1.047 2.907 8.853 -0.9668 -1.3247 0.3167 22946TIP3 OH225411 3.105 1.237 1.859 0.5715 -0.2896 -0.2801 22946TIP3 H125412 3.177 1.301 1.866 -0.4884 0.7885 1.3433 22946TIP3 H225413 3.062 1.259 1.777 1.2254 -0.0211 -0.5633 22947TIP3 OH225414 3.613 11.129 4.497 -0.2359 0.2402 0.1221 22947TIP3 H125415 3.546 11.104 4.560 1.0515 -0.8711 1.1251 22947TIP3 H225416 3.658 11.203 4.538 0.2360 -0.1215 0.2792 22948TIP3 OH225417 9.594 10.732 11.759 0.5041 -0.2223 0.0687 22948TIP3 H125418 9.686 10.749 11.739 0.3547 0.2855 -0.2006 22948TIP3 H225419 9.553 10.719 11.673 0.4279 -1.0105 0.2130 22949TIP3 OH225420 6.540 7.238 0.535 0.0877 0.3417 0.1763 22949TIP3 H125421 6.571 7.226 0.624 1.7433 -2.0379 -0.6286 22949TIP3 H225422 6.464 7.180 0.527 0.6391 -0.3351 -0.2603 22950TIP3 OH225423 4.030 10.404 10.053 0.7740 0.6268 0.0648 22950TIP3 H125424 3.937 10.402 10.076 0.5179 0.7867 -0.9429 22950TIP3 H225425 4.074 10.368 10.130 -0.4147 -3.3525 -0.8806 22951TIP3 OH225426 1.545 4.783 10.566 -0.8974 0.4907 -0.2376 22951TIP3 H125427 1.616 4.841 10.594 1.0617 -1.5688 -0.6688 22951TIP3 H225428 1.539 4.797 10.472 0.2071 -0.5778 -0.4959 22952TIP3 OH225429 6.610 7.580 3.846 0.5712 -0.1722 0.0416 22952TIP3 H125430 6.663 7.574 3.925 0.7745 -0.3662 -0.1068 22952TIP3 H225431 6.553 7.655 3.861 2.9079 1.9514 -0.9732 22953TIP3 OH225432 8.929 5.092 3.110 -0.8382 -0.4535 -0.2977 22953TIP3 H125433 9.004 5.140 3.146 -1.2456 -0.0455 0.0199 22953TIP3 H225434 8.949 5.084 3.017 -0.6862 0.2025 -0.3294 22954TIP3 OH225435 9.069 7.590 9.211 -0.4728 -0.0135 0.9496 22954TIP3 H125436 9.019 7.512 9.185 -2.0553 1.3923 -0.4903 22954TIP3 H225437 9.147 7.589 9.156 -0.0285 -1.0138 1.5715 22955TIP3 OH225438 9.275 1.603 10.018 0.5590 0.3285 -0.5107 22955TIP3 H125439 9.341 1.671 10.008 -1.7541 2.4516 -2.7278 22955TIP3 H225440 9.302 1.535 9.956 2.7060 -0.8119 1.4865 22956TIP3 OH225441 7.415 3.153 2.162 -0.3178 -0.6086 0.4307 22956TIP3 H125442 7.419 3.154 2.066 0.6888 0.9929 0.4617 22956TIP3 H225443 7.454 3.069 2.186 -2.1869 -1.8495 -0.5708 22957TIP3 OH225444 0.456 9.762 10.637 -0.1901 -0.1142 -0.2953 22957TIP3 H125445 0.510 9.812 10.575 -0.0431 -0.8507 -0.7662 22957TIP3 H225446 0.442 9.678 10.595 -1.6777 0.0312 -0.1552 22958TIP3 OH225447 0.770 4.788 8.892 -0.4389 -0.0832 -0.0997 22958TIP3 H125448 0.767 4.882 8.912 2.8239 0.1214 0.0173 22958TIP3 H225449 0.792 4.785 8.799 -0.1487 -0.6896 -0.0164 22959TIP3 OH225450 0.223 8.131 8.698 -0.2325 0.2567 0.9493 22959TIP3 H125451 0.273 8.202 8.658 0.0847 -0.0505 0.7941 22959TIP3 H225452 0.203 8.071 8.625 0.3445 -0.3034 1.2419 22960TIP3 OH225453 4.695 2.872 2.457 -0.1334 -0.3489 -0.1515 22960TIP3 H125454 4.764 2.899 2.396 -0.6908 2.7340 0.4087 22960TIP3 H225455 4.741 2.822 2.524 1.3941 0.6212 -0.4242 22961TIP3 OH225456 6.147 5.172 9.436 -0.4323 0.1504 -0.7580 22961TIP3 H125457 6.103 5.236 9.493 2.4572 0.8410 0.9013 22961TIP3 H225458 6.145 5.090 9.485 -0.6112 -0.0417 -1.0790 22962TIP3 OH225459 5.458 2.760 12.329 -0.1451 -0.4653 -0.4638 22962TIP3 H125460 5.425 2.760 12.239 0.4391 -0.2150 -0.6789 22962TIP3 H225461 5.519 2.834 12.333 0.1359 -0.7175 0.0278 22963TIP3 OH225462 8.385 11.444 4.078 -0.3773 -0.2862 0.4386 22963TIP3 H125463 8.368 11.537 4.060 3.7033 0.6357 0.2475 22963TIP3 H225464 8.382 11.438 4.173 -0.9428 -0.0169 0.4411 22964TIP3 OH225465 7.114 0.380 0.036 -0.9841 0.2129 0.4413 22964TIP3 H125466 7.087 0.388 0.127 -1.6459 -0.6689 0.3315 22964TIP3 H225467 7.035 0.402 -0.014 -0.0137 3.2239 -0.0093 22965TIP3 OH225468 1.843 10.803 9.937 -0.5601 0.2140 0.0469 22965TIP3 H125469 1.831 10.720 9.892 -0.8952 0.3675 -0.1581 22965TIP3 H225470 1.775 10.803 10.005 -1.9560 1.1937 -1.2681 22966TIP3 OH225471 2.131 0.544 10.355 0.2409 -0.2176 0.2472 22966TIP3 H125472 2.177 0.608 10.300 -2.1140 1.4914 0.1147 22966TIP3 H225473 2.120 0.589 10.439 -1.5368 -0.3333 0.1234 22967TIP3 OH225474 3.387 0.404 11.650 -0.1312 -0.3201 -0.1843 22967TIP3 H125475 3.358 0.476 11.593 0.5297 1.0100 1.0987 22967TIP3 H225476 3.451 0.356 11.598 -1.0214 -0.3634 -1.2800 22968TIP3 OH225477 5.637 0.178 9.787 -0.1868 0.7053 -0.1098 22968TIP3 H125478 5.630 0.095 9.835 1.5191 -0.1943 -1.3336 22968TIP3 H225479 5.615 0.155 9.696 0.2768 1.6034 -0.4579 22969TIP3 OH225480 2.110 9.365 4.758 -0.2307 -0.5064 0.1233 22969TIP3 H125481 2.096 9.342 4.666 0.6107 -0.1086 -0.1191 22969TIP3 H225482 2.085 9.457 4.763 -0.2158 -0.5104 0.2724 22970TIP3 OH225483 7.134 2.971 9.932 0.2686 -0.0467 -0.1548 22970TIP3 H125484 7.228 2.989 9.933 -0.0159 1.6060 -0.1410 22970TIP3 H225485 7.093 3.057 9.943 -1.2357 -0.8727 1.1008 22971TIP3 OH225486 4.095 8.433 10.954 -0.0199 0.3048 0.6382 22971TIP3 H125487 4.070 8.341 10.964 0.4933 0.2539 1.5699 22971TIP3 H225488 4.119 8.441 10.861 -2.8826 0.2325 -0.1912 22972TIP3 OH225489 3.314 2.416 2.083 0.2314 0.4813 0.7036 22972TIP3 H125490 3.226 2.454 2.083 1.1552 2.7709 1.1313 22972TIP3 H225491 3.346 2.428 2.172 0.9826 -0.3457 0.5621 22973TIP3 OH225492 8.796 8.794 1.349 0.1743 0.3006 0.4973 22973TIP3 H125493 8.757 8.878 1.375 -2.0091 -0.9880 1.6921 22973TIP3 H225494 8.751 8.770 1.269 -0.6804 -0.6317 1.2303 22974TIP3 OH225495 8.396 4.902 12.096 0.0050 -0.2354 0.2907 22974TIP3 H125496 8.474 4.951 12.069 1.9149 -2.8890 0.5733 22974TIP3 H225497 8.368 4.857 12.017 -0.7510 0.0331 0.4017 22975TIP3 OH225498 5.133 3.058 0.239 0.0635 0.0148 -0.3123 22975TIP3 H125499 5.194 3.098 0.301 -1.9496 0.3544 1.5638 22975TIP3 H225500 5.180 2.983 0.204 0.9548 -0.7683 2.3932 22976TIP3 OH225501 0.414 9.588 12.014 0.0020 -0.4064 -0.1388 22976TIP3 H125502 0.329 9.545 12.007 -0.1632 -0.0671 -0.2324 22976TIP3 H225503 0.396 9.671 12.058 0.4957 -0.9596 1.1508 22977TIP3 OH225504 6.635 1.122 0.254 0.0984 -0.2408 -0.2941 22977TIP3 H125505 6.709 1.141 0.197 1.6359 0.8644 1.9155 22977TIP3 H225506 6.615 1.030 0.237 0.5604 0.0012 -2.4534 22978TIP3 OH225507 3.087 0.804 10.832 0.2865 -0.1471 0.4905 22978TIP3 H125508 3.086 0.794 10.927 -1.2730 -0.5218 0.4707 22978TIP3 H225509 3.014 0.749 10.802 1.9597 -1.6391 -1.0945 22979TIP3 OH225510 11.566 11.041 0.603 -0.1972 0.2129 0.4054 22979TIP3 H125511 11.644 11.055 0.658 0.3207 0.5555 -0.3910 22979TIP3 H225512 11.601 11.006 0.521 -0.9794 -0.5117 0.3679 22980TIP3 OH225513 8.399 4.752 12.860 -0.4188 0.0256 -0.0975 22980TIP3 H125514 8.487 4.718 12.840 -0.1666 0.8591 -0.4598 22980TIP3 H225515 8.409 4.797 12.943 -0.6866 -0.5284 0.2390 22981TIP3 OH225516 2.696 5.135 10.174 0.1554 -0.6187 0.8543 22981TIP3 H125517 2.671 5.199 10.107 1.2978 -1.4417 -0.4018 22981TIP3 H225518 2.614 5.092 10.198 -0.3107 -0.1256 0.1693 22982TIP3 OH225519 10.626 6.645 3.158 0.7278 0.5074 0.0892 22982TIP3 H125520 10.625 6.555 3.189 -0.6657 0.1388 -0.9455 22982TIP3 H225521 10.647 6.697 3.235 -0.2771 -0.5623 1.1146 22983TIP3 OH225522 7.850 10.991 3.295 0.5935 -0.0928 -0.3761 22983TIP3 H125523 7.858 11.073 3.246 -0.0854 1.1250 1.4402 22983TIP3 H225524 7.778 10.944 3.251 0.3077 0.7409 -0.8218 22984TIP3 OH225525 10.122 1.948 1.133 0.5238 -0.1491 0.3535 22984TIP3 H125526 10.091 2.028 1.092 0.0264 -0.7189 -0.4117 22984TIP3 H225527 10.170 1.977 1.210 -0.9644 0.8128 0.9547 22985TIP3 OH225528 3.703 10.073 1.082 -0.2741 0.1688 -0.4757 22985TIP3 H125529 3.792 10.052 1.110 -0.1835 -1.4949 -1.8527 22985TIP3 H225530 3.678 10.148 1.137 2.4514 1.5784 -0.9725 22986TIP3 OH225531 9.573 9.270 1.529 0.4357 -0.7026 -0.3881 22986TIP3 H125532 9.478 9.263 1.521 0.5027 -0.7935 -1.2974 22986TIP3 H225533 9.595 9.215 1.604 -0.3275 0.1433 0.4704 22987TIP3 OH225534 9.777 6.808 10.167 0.1321 -0.4197 0.3694 22987TIP3 H125535 9.825 6.817 10.250 0.4621 -0.0365 0.1399 22987TIP3 H225536 9.686 6.794 10.193 0.4141 -1.5630 0.8272 22988TIP3 OH225537 7.899 11.016 2.394 0.0229 -0.0879 0.2341 22988TIP3 H125538 7.977 11.038 2.445 2.0164 0.2928 -2.7169 22988TIP3 H225539 7.926 10.940 2.341 -3.0486 -2.6901 2.0358 22989TIP3 OH225540 3.709 2.811 1.729 0.1021 0.0950 -0.3431 22989TIP3 H125541 3.683 2.720 1.746 -0.9058 0.1707 -1.3544 22989TIP3 H225542 3.741 2.843 1.813 -0.6853 -0.8289 0.3311 22990TIP3 OH225543 2.045 2.337 1.618 0.4605 -0.1567 -0.0914 22990TIP3 H125544 2.127 2.290 1.634 0.7113 0.6637 1.1527 22990TIP3 H225545 1.980 2.289 1.669 0.8647 1.2520 1.8236 22991TIP3 OH225546 10.908 3.796 1.738 0.8843 0.0917 -0.3158 22991TIP3 H125547 10.876 3.854 1.669 1.3066 0.0632 -0.5391 22991TIP3 H225548 10.984 3.842 1.774 -0.5387 1.1014 1.5513 22992TIP3 OH225549 6.485 8.785 3.561 -0.8833 0.2984 -0.1155 22992TIP3 H125550 6.569 8.826 3.545 -0.9818 0.2667 -0.7171 22992TIP3 H225551 6.461 8.744 3.478 -2.0519 1.3311 -0.3247 22993TIP3 OH225552 2.721 0.045 3.598 -0.2526 -0.1327 0.6500 22993TIP3 H125553 2.657 -0.010 3.552 0.7997 -0.5259 -0.3975 22993TIP3 H225554 2.787 0.066 3.531 -0.4726 2.1912 1.0633 22994TIP3 OH225555 0.261 5.829 3.371 -0.5747 0.2426 0.3894 22994TIP3 H125556 0.299 5.884 3.303 0.3227 0.9338 1.4161 22994TIP3 H225557 0.214 5.889 3.429 0.3537 -0.0394 1.4848 22995TIP3 OH225558 3.818 2.129 2.370 -0.2941 0.0183 -0.1275 22995TIP3 H125559 3.741 2.105 2.421 -1.8552 2.2508 -1.2489 22995TIP3 H225560 3.892 2.100 2.424 -1.8620 -2.0852 1.0516 22996TIP3 OH225561 1.693 2.109 3.869 -0.3611 -0.0949 0.4064 22996TIP3 H125562 1.641 2.080 3.943 -2.1259 -0.7157 -0.9933 22996TIP3 H225563 1.630 2.149 3.810 0.9006 -0.0429 -0.9693 22997TIP3 OH225564 2.892 4.314 1.256 0.0610 -0.3093 -0.2245 22997TIP3 H125565 2.864 4.395 1.299 0.6299 0.1711 -0.7410 22997TIP3 H225566 2.977 4.296 1.295 -0.3411 -1.0171 0.3499 22998TIP3 OH225567 3.362 4.391 9.289 -0.0216 -0.6610 0.0582 22998TIP3 H125568 3.383 4.484 9.298 1.4805 -0.9429 -0.2681 22998TIP3 H225569 3.283 4.390 9.235 0.5069 0.4079 -0.7952 22999TIP3 OH225570 9.635 7.541 3.355 -0.1424 0.1912 -0.1849 22999TIP3 H125571 9.613 7.460 3.401 -0.4040 -0.0854 -0.7897 22999TIP3 H225572 9.602 7.610 3.412 0.4951 -0.0986 0.5652 23000TIP3 OH225573 11.321 7.375 3.248 -0.3518 0.1027 -0.3423 23000TIP3 H125574 11.294 7.417 3.330 1.3896 -0.1081 0.4038 23000TIP3 H225575 11.279 7.426 3.179 -1.7389 0.3760 0.6739 23001TIP3 OH225576 2.503 4.802 8.213 -0.3187 -0.1659 -0.1031 23001TIP3 H125577 2.530 4.720 8.171 0.3625 0.0363 -0.0574 23001TIP3 H225578 2.569 4.818 8.281 -1.9497 -1.0489 1.8058 23002TIP3 OH225579 10.750 6.556 11.181 0.1202 0.3634 -0.3397 23002TIP3 H125580 10.828 6.611 11.188 -0.1526 0.7176 0.0100 23002TIP3 H225581 10.715 6.553 11.271 -0.8402 1.0774 -0.6620 23003TIP3 OH225582 5.687 10.803 10.741 0.5308 0.5077 -0.1051 23003TIP3 H125583 5.778 10.830 10.746 0.1701 1.8944 -0.6798 23003TIP3 H225584 5.686 10.716 10.782 2.2924 -0.0404 -1.0926 23004TIP3 OH225585 1.580 1.352 1.842 0.4841 -0.1286 0.0096 23004TIP3 H125586 1.484 1.357 1.843 0.4638 -0.3149 -0.5931 23004TIP3 H225587 1.606 1.405 1.767 0.8394 -0.2908 0.0182 23005TIP3 OH225588 9.394 3.465 11.509 0.3314 0.1872 0.3836 23005TIP3 H125589 9.395 3.499 11.419 0.7194 -1.3647 -0.2376 23005TIP3 H225590 9.486 3.466 11.536 0.2823 0.1187 0.5518 23006TIP3 OH225591 2.143 3.995 2.645 -0.0879 0.2125 -0.0363 23006TIP3 H125592 2.209 4.005 2.713 1.3259 -0.5471 -1.2441 23006TIP3 H225593 2.059 4.005 2.691 0.8421 0.9879 1.5632 23007TIP3 OH225594 8.459 3.482 9.401 -0.0659 0.4641 -0.0393 23007TIP3 H125595 8.388 3.421 9.423 -0.4060 -0.0438 -2.2482 23007TIP3 H225596 8.525 3.427 9.360 0.2879 1.3618 -0.6989 23008TIP3 OH225597 8.234 11.649 11.370 0.2985 -0.1394 -0.2545 23008TIP3 H125598 8.262 11.611 11.287 -1.0698 0.0054 -0.8106 23008TIP3 H225599 8.235 11.576 11.432 0.6387 -0.4038 -0.5730 23009TIP3 OH225600 8.107 11.591 8.368 0.0509 0.6187 -0.9914 23009TIP3 H125601 8.113 11.668 8.311 -1.0574 0.9145 -0.7458 23009TIP3 H225602 8.065 11.524 8.313 -0.3320 0.6683 -0.7651 23010TIP3 OH225603 6.411 8.263 12.106 0.3359 -0.0123 -0.4153 23010TIP3 H125604 6.405 8.358 12.103 0.7401 0.1509 1.9266 23010TIP3 H225605 6.501 8.246 12.136 -0.2027 -1.0358 0.7288 23011TIP3 OH225606 10.156 8.627 2.444 -0.2274 -0.0164 -0.4149 23011TIP3 H125607 10.146 8.532 2.449 -0.4010 0.0428 0.9134 23011TIP3 H225608 10.207 8.649 2.523 -0.4236 1.0148 -0.5659 23012TIP3 OH225609 4.119 0.124 0.301 0.3012 0.4283 0.4059 23012TIP3 H125610 4.061 0.159 0.234 1.7676 0.4760 -0.8936 23012TIP3 H225611 4.070 0.134 0.383 -2.0931 -0.8785 -0.7670 23013TIP3 OH225612 8.125 10.341 3.898 -0.3459 -0.3812 0.1672 23013TIP3 H125613 8.198 10.388 3.857 0.2910 -0.6390 0.9797 23013TIP3 H225614 8.165 10.291 3.969 -1.4008 -0.0301 1.0458 23014TIP3 OH225615 2.590 2.534 3.971 0.2653 -0.0898 0.1382 23014TIP3 H125616 2.570 2.462 4.031 2.8124 -1.2664 -0.2684 23014TIP3 H225617 2.523 2.529 3.903 1.0289 -2.9042 -0.5204 23015TIP3 OH225618 2.697 11.217 2.010 0.3197 0.1415 0.0971 23015TIP3 H125619 2.767 11.232 2.073 0.3681 0.1028 0.0531 23015TIP3 H225620 2.742 11.194 1.928 0.2503 -0.2138 0.1549 23016TIP3 OH225621 6.883 2.754 4.632 -0.0347 0.1543 -0.1283 23016TIP3 H125622 6.911 2.809 4.705 0.4110 -2.0926 1.5094 23016TIP3 H225623 6.965 2.731 4.587 -0.0980 -0.0565 -0.1351 23017TIP3 OH225624 9.569 1.655 8.806 -0.5188 0.2180 0.1870 23017TIP3 H125625 9.571 1.735 8.858 -1.5735 -1.0949 2.4027 23017TIP3 H225626 9.568 1.584 8.871 3.0219 -1.7653 -1.6019 23018TIP3 OH225627 10.015 6.267 10.926 -0.1457 -0.1752 -0.4995 23018TIP3 H125628 9.935 6.215 10.918 -0.2247 -0.6367 2.1783 23018TIP3 H225629 10.086 6.204 10.912 -0.2327 -0.0169 -1.7047 23019TIP3 OH225630 7.522 4.810 10.592 0.5875 0.5145 -0.6284 23019TIP3 H125631 7.442 4.778 10.633 0.2381 3.0110 0.7829 23019TIP3 H225632 7.568 4.730 10.564 -1.1207 -1.0850 0.8920 23020TIP3 OH225633 0.776 9.218 2.278 -0.2008 0.0463 0.3836 23020TIP3 H125634 0.762 9.158 2.351 -0.5195 0.6143 0.7938 23020TIP3 H225635 0.764 9.305 2.315 1.3052 0.4402 0.0443 23021TIP3 OH225636 5.944 8.388 8.300 -0.4816 0.0466 1.0063 23021TIP3 H125637 6.005 8.327 8.257 -1.1649 -0.1972 0.3646 23021TIP3 H225638 5.869 8.391 8.242 -0.3127 1.8050 0.8331 23022TIP3 OH225639 2.395 6.484 3.635 -0.1114 -0.3643 -0.0162 23022TIP3 H125640 2.340 6.551 3.677 -2.0898 -0.9556 -1.5340 23022TIP3 H225641 2.424 6.525 3.554 2.5055 0.2433 1.1164 23023TIP3 OH225642 9.618 11.634 9.738 0.1386 -0.3498 -0.0128 23023TIP3 H125643 9.703 11.591 9.734 -0.0199 -1.2051 3.2310 23023TIP3 H225644 9.560 11.569 9.776 -1.5843 0.7817 -0.5901 23024TIP3 OH225645 10.734 11.190 4.463 -0.2324 0.2878 -0.2304 23024TIP3 H125646 10.744 11.264 4.523 0.9545 -0.2254 0.2401 23024TIP3 H225647 10.641 11.167 4.469 -0.1037 0.1097 1.5946 23025TIP3 OH225648 9.370 10.430 0.467 -0.0369 -0.6008 0.1829 23025TIP3 H125649 9.287 10.393 0.438 -0.9801 1.7043 -0.2748 23025TIP3 H225650 9.385 10.504 0.408 0.7343 0.9424 2.1894 23026TIP3 OH225651 7.885 9.229 10.456 0.3729 0.1763 0.1567 23026TIP3 H125652 7.806 9.279 10.438 0.6177 0.7565 0.6804 23026TIP3 H225653 7.893 9.170 10.381 -1.4084 -1.0056 0.7951 23027TIP3 OH225654 9.194 5.581 12.477 0.5337 0.2297 -0.2112 23027TIP3 H125655 9.126 5.541 12.530 0.6637 0.7869 0.3972 23027TIP3 H225656 9.152 5.657 12.437 0.5499 0.0498 -0.5782 23028TIP3 OH225657 4.401 11.367 4.459 -0.1974 0.7854 0.4659 23028TIP3 H125658 4.321 11.401 4.498 -1.1600 0.2186 -0.9343 23028TIP3 H225659 4.444 11.444 4.421 0.3113 1.2007 1.8259 23029TIP3 OH225660 8.599 0.279 11.488 -0.2984 0.0381 0.1073 23029TIP3 H125661 8.532 0.316 11.429 -0.1420 0.8741 0.4475 23029TIP3 H225662 8.666 0.245 11.429 -1.7729 -2.3867 -0.3251 23030TIP3 OH225663 0.792 10.746 11.145 -0.2842 -0.2155 -0.4957 23030TIP3 H125664 0.826 10.668 11.188 -0.8538 -0.3931 -0.3661 23030TIP3 H225665 0.698 10.731 11.136 -0.4497 0.5673 -0.2205 23031TIP3 OH225666 10.192 1.284 8.075 -0.8337 -0.4973 -0.0955 23031TIP3 H125667 10.269 1.235 8.100 -1.9807 -2.1243 0.4013 23031TIP3 H225668 10.225 1.370 8.048 0.9772 -0.6503 1.4955 23032TIP3 OH225669 4.740 3.496 10.578 -0.0067 0.4272 -0.3017 23032TIP3 H125670 4.738 3.564 10.511 -2.4812 -0.8769 -1.6919 23032TIP3 H225671 4.684 3.530 10.648 -0.4244 0.2663 -0.5526 23033TIP3 OH225672 3.434 10.958 9.922 -0.2392 0.1108 0.3948 23033TIP3 H125673 3.488 10.890 9.963 0.3290 0.7369 0.6976 23033TIP3 H225674 3.457 11.038 9.969 -0.6843 0.5694 -0.1610 23034TIP3 OH225675 11.797 1.052 10.528 -0.1520 0.1434 0.3712 23034TIP3 H125676 11.755 0.986 10.473 -0.8519 1.1974 -0.4043 23034TIP3 H225677 11.817 1.006 10.610 -0.5595 -1.0320 -0.1650 23035TIP3 OH225678 0.329 2.321 12.090 0.0385 -0.0146 -0.0768 23035TIP3 H125679 0.367 2.311 12.177 -0.8991 -0.3039 0.3061 23035TIP3 H225680 0.320 2.231 12.058 2.7132 0.1190 -1.5390 23036TIP3 OH225681 0.329 2.819 8.997 -0.0243 -0.1324 0.0180 23036TIP3 H125682 0.346 2.823 9.091 0.7675 1.4961 -0.1550 23036TIP3 H225683 0.233 2.817 8.990 -0.0906 -1.2015 0.8475 23037TIP3 OH225684 0.221 9.301 8.521 0.0330 0.5254 0.8278 23037TIP3 H125685 0.130 9.328 8.532 -0.0165 2.1000 -2.2633 23037TIP3 H225686 0.229 9.280 8.428 3.2507 2.3443 0.5416 23038TIP3 OH225687 11.781 8.312 2.192 0.6410 -0.4684 0.4919 23038TIP3 H125688 11.813 8.385 2.246 -1.0933 -1.2167 2.6874 23038TIP3 H225689 11.773 8.239 2.253 -0.6786 -1.6073 -0.9736 23039TIP3 OH225690 3.703 7.739 2.768 -0.3126 0.0212 0.4631 23039TIP3 H125691 3.646 7.710 2.697 1.1448 -1.7830 -0.0436 23039TIP3 H225692 3.643 7.771 2.835 -1.8290 -0.2876 -0.6892 23040TIP3 OH225693 0.689 1.879 1.501 0.1079 -0.3632 -0.0772 23040TIP3 H125694 0.731 1.888 1.415 -2.2688 -2.8142 -1.6559 23040TIP3 H225695 0.720 1.795 1.534 -1.7213 -1.1437 -0.2488 23041TIP3 OH225696 4.574 6.648 2.035 0.0294 0.4757 -0.6220 23041TIP3 H125697 4.544 6.587 2.102 0.0993 0.5810 -0.4956 23041TIP3 H225698 4.642 6.700 2.077 -0.0411 0.6529 -0.7247 23042TIP3 OH225699 1.501 5.844 3.329 -0.5677 0.3979 -0.8196 23042TIP3 H125700 1.530 5.858 3.240 1.0713 -2.0437 -0.7819 23042TIP3 H225701 1.575 5.872 3.384 -1.2319 1.0961 -0.2524 23043TIP3 OH225702 5.537 0.416 11.150 -0.1043 0.4996 0.0537 23043TIP3 H125703 5.547 0.508 11.127 0.0031 0.3525 -0.4924 23043TIP3 H225704 5.583 0.368 11.082 0.0131 0.0450 0.4436 23044TIP3 OH225705 10.943 8.210 8.991 0.5469 -0.1633 -0.0528 23044TIP3 H125706 10.881 8.226 8.920 1.8203 -1.0773 -1.4616 23044TIP3 H225707 11.029 8.214 8.948 1.5510 1.7061 1.9260 23045TIP3 OH225708 3.707 4.251 2.759 -0.5028 0.5031 -0.5180 23045TIP3 H125709 3.672 4.317 2.699 -0.7113 -0.1692 -1.1451 23045TIP3 H225710 3.777 4.297 2.806 -1.6532 1.6162 0.1676 23046TIP3 OH225711 3.429 7.383 9.365 0.5177 -0.5658 -0.0313 23046TIP3 H125712 3.349 7.418 9.326 -1.1482 -0.6296 3.0419 23046TIP3 H225713 3.452 7.309 9.309 -1.0003 0.0259 -1.5439 23047TIP3 OH225714 3.165 1.155 10.317 -0.2369 -0.4336 0.1267 23047TIP3 H125715 3.238 1.188 10.369 0.1829 -0.7275 -0.2736 23047TIP3 H225716 3.096 1.138 10.381 -0.4641 1.1770 0.3578 23048TIP3 OH225717 5.050 8.998 0.156 0.0517 -0.5321 0.2280 23048TIP3 H125718 4.955 9.012 0.157 0.0065 -0.8374 0.9573 23048TIP3 H225719 5.086 9.083 0.130 -0.3109 0.4920 2.7414 23049TIP3 OH225720 3.909 4.034 0.254 0.2159 -0.1778 -0.5029 23049TIP3 H125721 3.944 4.007 0.339 1.4904 -0.8981 -1.2238 23049TIP3 H225722 3.879 3.953 0.213 0.2481 0.0710 -1.0246 23050TIP3 OH225723 4.000 6.951 3.499 0.0938 -0.5815 -0.7221 23050TIP3 H125724 4.077 7.007 3.507 1.2204 -2.3003 1.8263 23050TIP3 H225725 3.948 6.971 3.577 0.1683 -2.4634 -0.1379 23051TIP3 OH225726 2.196 5.717 10.205 -0.1427 0.5793 -0.0413 23051TIP3 H125727 2.280 5.674 10.188 0.6140 1.7729 0.5081 23051TIP3 H225728 2.185 5.778 10.133 0.4532 1.8170 0.8673 23052TIP3 OH225729 0.565 0.604 1.338 -0.3242 -0.5834 -0.0763 23052TIP3 H125730 0.598 0.518 1.361 -0.5307 -0.7336 -0.3373 23052TIP3 H225731 0.584 0.658 1.414 0.1365 -0.7687 -0.0585 23053TIP3 OH225732 0.186 3.320 8.573 0.2895 0.7417 0.1372 23053TIP3 H125733 0.218 3.370 8.498 1.3734 1.0774 0.8058 23053TIP3 H225734 0.204 3.229 8.550 -2.9426 0.4164 -1.6969 23054TIP3 OH225735 1.478 10.021 11.976 -0.9577 0.1390 -0.0108 23054TIP3 H125736 1.460 9.956 12.044 0.1358 1.2957 1.4340 23054TIP3 H225737 1.568 10.004 11.949 -0.7860 0.8288 0.1205 23055TIP3 OH225738 6.444 0.701 1.654 0.0618 -0.3660 -0.0636 23055TIP3 H125739 6.452 0.666 1.742 -2.2218 2.1010 1.2652 23055TIP3 H225740 6.474 0.792 1.661 -0.7808 0.0791 -1.6476 23056TIP3 OH225741 2.897 10.545 1.847 -0.0949 -0.4838 -0.0012 23056TIP3 H125742 2.907 10.498 1.764 2.2156 -0.2608 0.0652 23056TIP3 H225743 2.906 10.477 1.914 -0.4604 -0.4631 0.0669 23057TIP3 OH225744 3.561 6.432 3.391 -0.2787 -0.4544 -0.2453 23057TIP3 H125745 3.581 6.414 3.483 -0.8144 -0.6315 -0.1630 23057TIP3 H225746 3.478 6.479 3.393 -1.1521 -1.9196 -0.7299 23058TIP3 OH225747 2.531 9.377 12.286 0.1403 -0.3490 -0.4106 23058TIP3 H125748 2.588 9.409 12.216 0.5643 -0.3681 -0.0772 23058TIP3 H225749 2.468 9.321 12.241 1.5281 -1.8460 -0.5581 23059TIP3 OH225750 10.557 11.668 10.532 0.0261 -0.1141 -0.7824 23059TIP3 H125751 10.506 11.732 10.581 0.7497 0.1187 -0.3287 23059TIP3 H225752 10.492 11.604 10.502 -0.3942 -0.4150 0.6991 23060TIP3 OH225753 4.654 4.122 10.182 -0.3704 -0.0406 0.3459 23060TIP3 H125754 4.700 4.176 10.247 1.4369 -0.0283 -0.8847 23060TIP3 H225755 4.710 4.125 10.105 -2.2224 -0.4578 -1.0779 23061TIP3 OH225756 6.262 8.450 2.705 -0.0709 0.4221 -0.4607 23061TIP3 H125757 6.195 8.400 2.752 1.0941 -0.4549 0.3303 23061TIP3 H225758 6.238 8.441 2.613 -0.7130 -0.3725 -0.2352 23062TIP3 OH225759 11.543 0.136 12.757 -0.1764 -0.1128 0.4080 23062TIP3 H125760 11.513 0.117 12.668 2.3240 0.5989 -0.6751 23062TIP3 H225761 11.584 0.055 12.787 -1.0830 -0.3757 0.9732 23063TIP3 OH225762 6.281 6.242 0.904 0.1836 0.3345 0.8043 23063TIP3 H125763 6.359 6.290 0.877 -0.0103 -0.2182 -0.8822 23063TIP3 H225764 6.311 6.152 0.915 -0.2025 0.0929 0.0245 23064TIP3 OH225765 1.367 11.716 4.201 0.5872 -0.6372 0.1957 23064TIP3 H125766 1.288 11.678 4.161 0.5684 0.1414 -0.5452 23064TIP3 H225767 1.384 11.661 4.277 0.4443 -1.9883 -0.7157 23065TIP3 OH225768 7.898 3.750 0.416 0.9755 0.0388 -0.2749 23065TIP3 H125769 7.977 3.804 0.411 0.3188 0.8624 -2.9945 23065TIP3 H225770 7.918 3.674 0.361 0.5258 -0.7169 0.5701 23066TIP3 OH225771 3.445 2.919 3.697 0.3626 0.1445 -0.8457 23066TIP3 H125772 3.495 2.897 3.619 1.6896 1.0770 -0.2964 23066TIP3 H225773 3.443 3.015 3.698 -0.6705 0.1242 -0.3699 23067TIP3 OH225774 7.516 1.496 2.656 0.2334 -0.7120 0.4931 23067TIP3 H125775 7.431 1.516 2.616 -0.9545 -1.5076 2.4728 23067TIP3 H225776 7.580 1.510 2.585 -1.2985 1.9011 -0.5130 23068TIP3 OH225777 8.128 7.237 11.551 -0.2178 0.0336 -0.0071 23068TIP3 H125778 8.071 7.273 11.618 -2.1442 -1.1002 -0.9170 23068TIP3 H225779 8.168 7.313 11.509 -0.3760 0.8311 1.2499 23069TIP3 OH225780 9.975 5.979 9.222 -0.2692 -0.0144 0.9507 23069TIP3 H125781 9.981 6.002 9.130 -1.4808 0.7985 1.0480 23069TIP3 H225782 9.884 5.951 9.234 0.2951 -1.7405 1.5624 23070TIP3 OH225783 1.937 11.419 11.783 0.2571 0.4541 -0.1712 23070TIP3 H125784 1.927 11.352 11.850 -1.1145 -0.9561 -1.7000 23070TIP3 H225785 1.848 11.434 11.750 0.8437 1.3128 -1.4834 23071TIP3 OH225786 4.943 3.238 2.033 -0.3579 -0.1380 0.2449 23071TIP3 H125787 4.871 3.177 2.046 0.1902 -1.0968 -0.9584 23071TIP3 H225788 4.971 3.223 1.943 -2.4106 4.3095 -1.4286 23072TIP3 OH225789 8.467 8.205 11.414 0.4485 -0.0318 0.9664 23072TIP3 H125790 8.514 8.126 11.387 -0.2917 -0.6160 1.3497 23072TIP3 H225791 8.463 8.199 11.510 -0.5489 -0.0934 0.9332 23073TIP3 OH225792 7.425 1.956 11.903 0.4811 -0.3728 0.7021 23073TIP3 H125793 7.446 2.016 11.831 -0.6468 -1.4892 -0.6297 23073TIP3 H225794 7.497 1.966 11.964 0.1179 2.7013 0.8062 23074TIP3 OH225795 0.074 8.048 12.034 0.1506 0.6647 0.3247 23074TIP3 H125796 0.144 8.095 11.990 -0.0195 -1.9457 -3.1711 23074TIP3 H225797 -0.007 8.086 12.000 0.0145 -1.6013 -2.2156 23075TIP3 OH225798 11.785 4.957 11.096 0.0342 -0.2238 0.7645 23075TIP3 H125799 11.867 4.971 11.143 0.1674 -0.7281 0.6911 23075TIP3 H225800 11.722 4.933 11.165 -0.0058 -0.0129 0.8001 23076TIP3 OH225801 9.879 5.783 3.357 -0.4612 -0.3012 0.1973 23076TIP3 H125802 9.930 5.864 3.362 0.5433 -0.9537 0.9530 23076TIP3 H225803 9.801 5.806 3.306 0.1122 0.9740 -0.1289 23077TIP3 OH225804 5.265 7.865 1.982 0.1310 0.0846 0.4470 23077TIP3 H125805 5.294 7.803 2.048 0.7298 0.3401 0.4259 23077TIP3 H225806 5.308 7.835 1.901 1.3364 1.1705 0.6556 23078TIP3 OH225807 7.985 4.739 3.277 0.4126 0.1803 0.2900 23078TIP3 H125808 7.912 4.795 3.304 -1.5403 -2.7379 1.6161 23078TIP3 H225809 8.018 4.702 3.359 0.8272 -1.4784 -0.5820 23079TIP3 OH225810 4.490 3.186 1.077 -0.2439 -0.4434 0.4988 23079TIP3 H125811 4.562 3.227 1.029 -0.6180 -1.6667 -1.2011 23079TIP3 H225812 4.480 3.239 1.155 0.8441 1.2514 -0.4515 23080TIP3 OH225813 6.539 0.201 10.169 -0.1086 -0.4947 -0.1143 23080TIP3 H125814 6.568 0.285 10.134 0.6641 -1.2113 -1.2781 23080TIP3 H225815 6.444 0.200 10.152 -0.1296 0.1427 -0.0742 23081TIP3 OH225816 4.302 0.436 1.671 -0.0736 -0.2498 0.4497 23081TIP3 H125817 4.318 0.361 1.728 -1.4364 -0.3611 0.7254 23081TIP3 H225818 4.359 0.505 1.706 -0.7653 -0.3637 1.8777 23082TIP3 OH225819 8.430 8.744 10.682 0.4116 0.4746 0.9801 23082TIP3 H125820 8.397 8.690 10.754 0.6119 2.6216 2.7716 23082TIP3 H225821 8.521 8.762 10.706 1.2693 -0.7608 -1.0924 23083TIP3 OH225822 3.269 5.440 1.499 0.3451 0.4689 -0.3027 23083TIP3 H125823 3.232 5.420 1.413 0.3166 0.6822 -0.3405 23083TIP3 H225824 3.241 5.368 1.555 0.9795 -0.0619 -0.6489 23084TIP3 OH225825 4.248 7.479 2.512 0.1604 -0.1827 -0.0546 23084TIP3 H125826 4.208 7.458 2.428 -0.1447 0.6325 -0.1201 23084TIP3 H225827 4.279 7.569 2.502 -1.0852 0.4159 1.1493 23085TIP3 OH225828 2.007 0.203 3.690 0.1566 -0.0744 0.0118 23085TIP3 H125829 1.989 0.110 3.680 -0.3866 -0.1705 1.5736 23085TIP3 H225830 2.046 0.229 3.606 -2.9627 -0.8773 -1.8527 23086TIP3 OH225831 6.426 0.121 0.943 -0.5575 0.3399 -0.2145 23086TIP3 H125832 6.514 0.150 0.921 -0.3749 0.4365 0.6136 23086TIP3 H225833 6.399 0.067 0.869 0.4000 -0.1251 -0.2310 23087TIP3 OH225834 0.634 2.538 2.460 -0.0290 0.6622 -0.2049 23087TIP3 H125835 0.710 2.515 2.406 1.1816 1.2207 1.1747 23087TIP3 H225836 0.628 2.634 2.455 0.6896 0.8270 1.3173 23088TIP3 OH225837 3.591 0.766 0.989 0.0994 0.3779 -0.1230 23088TIP3 H125838 3.596 0.831 1.059 1.3238 -1.1276 1.2703 23088TIP3 H225839 3.499 0.737 0.989 0.5205 -1.3032 2.5955 23089TIP3 OH225840 4.592 5.323 12.093 0.5135 0.0819 0.2942 23089TIP3 H125841 4.545 5.249 12.054 1.1231 -1.0999 1.6954 23089TIP3 H225842 4.532 5.360 12.157 1.0611 -0.7969 1.3624 23090TIP3 OH225843 3.821 7.947 9.541 0.3676 -0.1965 -0.3612 23090TIP3 H125844 3.782 7.997 9.469 -3.5289 0.2217 1.7518 23090TIP3 H225845 3.828 8.010 9.613 3.0233 -0.8935 0.1051 23091TIP3 OH225846 7.961 6.145 0.233 -0.2069 -0.1913 0.0549 23091TIP3 H125847 8.026 6.214 0.246 0.9199 -1.1698 -0.2605 23091TIP3 H225848 7.884 6.176 0.281 0.2405 1.3099 -0.1394 23092TIP3 OH225849 10.900 2.011 3.923 -0.0380 0.0598 -0.5821 23092TIP3 H125850 10.924 1.935 3.976 -3.1472 -2.4678 -2.4319 23092TIP3 H225851 10.978 2.028 3.870 1.0051 -1.3164 0.4213 23093TIP3 OH225852 4.172 2.548 11.297 0.6401 -0.4466 0.8398 23093TIP3 H125853 4.080 2.566 11.318 0.4341 0.2637 -0.5997 23093TIP3 H225854 4.218 2.630 11.316 0.7135 -0.3017 0.0471 23094TIP3 OH225855 11.744 3.728 9.871 0.5935 0.3692 -1.0530 23094TIP3 H125856 11.737 3.793 9.802 -1.7875 0.1653 -1.0803 23094TIP3 H225857 11.756 3.780 9.951 -0.1435 0.8105 -1.2149 23095TIP3 OH225858 9.141 11.807 12.029 0.0993 0.6149 0.8077 23095TIP3 H125859 9.219 11.754 12.046 0.1598 -0.2488 -1.6768 23095TIP3 H225860 9.107 11.829 12.116 2.0072 -0.6104 1.9421 23096TIP3 OH225861 7.033 9.314 10.405 0.5285 0.3811 0.1544 23096TIP3 H125862 7.032 9.299 10.311 1.1224 -0.9526 0.3331 23096TIP3 H225863 7.055 9.407 10.415 -1.9870 1.1827 -1.0293 23097TIP3 OH225864 10.502 10.253 9.646 -0.1537 -0.2766 -0.4845 23097TIP3 H125865 10.526 10.305 9.723 -2.5501 0.2365 -0.0264 23097TIP3 H225866 10.421 10.292 9.614 -0.2851 -1.7388 -2.0921 23098TIP3 OH225867 11.619 2.786 8.235 0.7005 0.0365 0.6026 23098TIP3 H125868 11.585 2.784 8.325 -0.4822 1.1784 0.2128 23098TIP3 H225869 11.566 2.722 8.188 3.0519 -2.5508 1.2112 23099TIP3 OH225870 9.111 5.105 10.135 -0.1034 0.2996 -0.3100 23099TIP3 H125871 9.154 5.029 10.174 1.5486 -0.2535 -2.9648 23099TIP3 H225872 9.040 5.068 10.082 -1.0358 0.8831 0.4758 23100TIP3 OH225873 10.589 5.366 1.665 0.1114 0.0290 -0.3807 23100TIP3 H125874 10.521 5.433 1.656 -0.2990 -0.4008 -0.5269 23100TIP3 H225875 10.656 5.407 1.719 -1.1831 -0.2128 1.5152 23101TIP3 OH225876 8.280 3.981 4.056 0.8868 0.0121 0.0426 23101TIP3 H125877 8.346 3.930 4.010 -1.2723 -1.6346 -1.4797 23101TIP3 H225878 8.292 4.071 4.024 2.3853 -0.2410 -0.1572 23102TIP3 OH225879 11.199 10.813 9.609 -0.3416 -0.3473 0.1479 23102TIP3 H125880 11.288 10.820 9.643 -0.0562 -2.8756 0.0884 23102TIP3 H225881 11.166 10.903 9.609 1.9756 0.5573 0.7558 23103TIP3 OH225882 9.705 5.324 11.675 0.1149 0.5743 -0.2808 23103TIP3 H125883 9.664 5.301 11.592 -1.2195 3.2522 -0.4702 23103TIP3 H225884 9.664 5.407 11.701 -0.1215 -0.5236 3.4923 23104TIP3 OH225885 5.249 6.096 10.958 0.2931 0.1565 -0.3080 23104TIP3 H125886 5.336 6.124 10.930 0.0703 -0.6510 -1.8879 23104TIP3 H225887 5.215 6.171 11.007 1.6925 0.6542 -0.0418 23105TIP3 OH225888 0.312 7.330 11.467 -0.5815 0.1837 0.1909 23105TIP3 H125889 0.366 7.318 11.389 -2.8470 0.2958 -1.4715 23105TIP3 H225890 0.269 7.414 11.454 0.5073 1.2194 2.5967 23106TIP3 OH225891 4.434 7.602 11.476 0.5606 0.0806 0.3145 23106TIP3 H125892 4.474 7.515 11.479 2.1307 0.6781 -1.7494 23106TIP3 H225893 4.468 7.643 11.397 -1.7294 1.8527 0.1158 23107TIP3 OH225894 4.428 10.976 10.978 0.1243 -0.5548 0.4784 23107TIP3 H125895 4.394 10.989 11.067 3.4506 0.0245 1.8312 23107TIP3 H225896 4.377 11.037 10.924 -1.8452 -0.7662 1.9738 23108TIP3 OH225897 8.009 4.613 1.993 0.1328 0.2213 -0.8350 23108TIP3 H125898 8.002 4.533 1.941 0.4231 0.8780 -1.9197 23108TIP3 H225899 7.951 4.676 1.949 0.4064 0.7979 -0.3861 23109TIP3 OH225900 1.494 3.977 8.422 -0.1195 -0.6105 -0.3870 23109TIP3 H125901 1.574 4.022 8.450 0.0001 -0.7192 -0.5458 23109TIP3 H225902 1.485 4.002 8.330 -0.6938 0.0165 -0.1627 23110TIP3 OH225903 7.344 2.397 10.157 -0.6076 0.4252 -0.8170 23110TIP3 H125904 7.408 2.329 10.177 -0.9378 0.1700 -0.6109 23110TIP3 H225905 7.318 2.381 10.067 0.7603 1.4738 -1.4485 23111TIP3 OH225906 6.320 3.473 10.079 0.3911 -0.0844 0.3661 23111TIP3 H125907 6.270 3.545 10.118 1.0203 0.5264 0.0725 23111TIP3 H225908 6.263 3.439 10.011 -0.0049 -0.0080 0.6562 23112TIP3 OH225909 9.125 4.672 9.690 0.5668 0.3701 0.2107 23112TIP3 H125910 9.034 4.653 9.667 0.3945 0.4869 0.7767 23112TIP3 H225911 9.131 4.652 9.783 1.1942 0.1066 0.1162 23113TIP3 OH225912 1.302 9.364 2.301 0.4490 -0.1173 -0.3000 23113TIP3 H125913 1.214 9.368 2.263 -0.9406 -3.5085 2.0672 23113TIP3 H225914 1.338 9.282 2.266 1.3923 -0.3580 1.1833 23114TIP3 OH225915 11.446 11.413 1.620 0.4961 0.5442 -0.9216 23114TIP3 H125916 11.388 11.361 1.675 1.0986 -0.3744 -1.1411 23114TIP3 H225917 11.399 11.496 1.608 0.5612 0.9652 1.3487 23115TIP3 OH225918 5.280 7.561 0.031 -0.3832 0.0752 -0.6703 23115TIP3 H125919 5.229 7.640 0.044 -0.5714 -0.3588 1.5455 23115TIP3 H225920 5.256 7.531 -0.057 -0.7948 2.0774 -1.2923 23116TIP3 OH225921 10.885 5.442 11.183 0.8038 -0.2035 0.4304 23116TIP3 H125922 10.871 5.515 11.123 -3.2035 -1.7894 -0.9218 23116TIP3 H225923 10.867 5.479 11.270 -0.4984 0.6181 -0.1578 23117TIP3 OH225924 9.846 6.708 8.830 -0.0761 0.7993 -0.0519 23117TIP3 H125925 9.840 6.711 8.925 0.8546 -1.7007 0.1463 23117TIP3 H225926 9.940 6.703 8.812 -0.2726 -2.7852 -0.8049 23118TIP3 OH225927 4.420 9.762 3.032 0.8524 -0.4651 0.0443 23118TIP3 H125928 4.400 9.851 3.003 1.9144 0.3865 1.7630 23118TIP3 H225929 4.509 9.745 3.001 0.0268 -1.6821 -1.8451 23119TIP3 OH225930 1.193 0.347 10.049 -0.6150 -0.0646 -0.0881 23119TIP3 H125931 1.169 0.287 9.978 0.2441 0.0052 -0.4488 23119TIP3 H225932 1.272 0.309 10.087 -1.1466 -0.1755 0.9360 23120TIP3 OH225933 9.875 2.281 2.382 -0.8714 1.0127 0.2274 23120TIP3 H125934 9.968 2.262 2.374 -0.4704 2.0565 1.9193 23120TIP3 H225935 9.862 2.359 2.328 -0.8211 0.7707 -0.1433 23121TIP3 OH225936 9.652 9.465 3.922 -0.6739 -0.1094 0.2631 23121TIP3 H125937 9.709 9.541 3.922 1.1134 -1.3517 -1.3631 23121TIP3 H225938 9.707 9.393 3.952 -1.5765 -1.2098 -0.5783 23122TIP3 OH225939 9.604 9.747 2.114 0.1173 0.2830 -0.6171 23122TIP3 H125940 9.659 9.825 2.125 1.3959 -0.3614 -2.0942 23122TIP3 H225941 9.636 9.686 2.179 -1.9510 1.4546 1.6704 23123TIP3 OH225942 6.872 7.242 10.604 0.8149 0.3576 -0.0383 23123TIP3 H125943 6.966 7.230 10.620 0.6871 -0.8033 -0.0533 23123TIP3 H225944 6.837 7.267 10.690 0.9890 -0.2596 0.2221 23124TIP3 OH225945 6.374 3.726 3.970 -0.4108 0.0335 -0.2047 23124TIP3 H125946 6.368 3.755 4.061 -1.2670 -1.1511 0.1397 23124TIP3 H225947 6.460 3.757 3.941 0.1492 -0.1173 1.2095 23125TIP3 OH225948 5.188 4.860 4.088 0.1994 0.4346 -0.3638 23125TIP3 H125949 5.093 4.861 4.082 0.1218 -2.8397 -2.2434 23125TIP3 H225950 5.206 4.808 4.167 0.2486 -2.1558 -1.9739 23126TIP3 OH225951 10.542 7.658 12.273 0.0492 0.7784 -0.1190 23126TIP3 H125952 10.485 7.654 12.196 -0.6796 1.0584 0.3902 23126TIP3 H225953 10.482 7.679 12.345 0.7088 0.4200 0.5358 23127TIP3 OH225954 11.715 8.456 11.693 -0.0036 -0.2830 -0.0667 23127TIP3 H125955 11.647 8.395 11.720 0.0771 -0.6117 -0.5950 23127TIP3 H225956 11.689 8.485 11.605 -0.5269 1.1499 0.5220 23128TIP3 OH225957 4.946 9.074 9.552 -0.0499 -0.2646 -0.1975 23128TIP3 H125958 4.860 9.090 9.591 0.4873 0.1282 0.8868 23128TIP3 H225959 4.982 9.162 9.538 0.0853 -0.4226 -0.8712 23129TIP3 OH225960 0.431 7.866 9.819 -0.0557 -0.3428 -1.0902 23129TIP3 H125961 0.453 7.798 9.883 -1.8876 0.3609 0.3645 23129TIP3 H225962 0.488 7.939 9.841 0.4552 -0.6607 -1.3307 23130TIP3 OH225963 4.115 10.033 11.252 0.5086 -0.1143 -0.3753 23130TIP3 H125964 4.126 10.030 11.347 -0.7617 1.3686 -0.1354 23130TIP3 H225965 4.204 10.033 11.217 1.0029 -0.1822 0.8283 23131TIP3 OH225966 9.532 2.659 2.621 0.0141 -0.0938 -0.3854 23131TIP3 H125967 9.540 2.734 2.562 0.6072 0.6723 0.6331 23131TIP3 H225968 9.439 2.635 2.615 -0.5252 1.6268 0.3171 23132TIP3 OH225969 0.922 10.926 2.946 0.7062 0.3857 -0.0013 23132TIP3 H125970 1.011 10.957 2.931 0.6461 -0.3504 -2.2869 23132TIP3 H225971 0.902 10.871 2.870 -1.4359 -0.0741 0.8060 23133TIP3 OH225972 1.462 0.134 10.623 -0.5743 -0.1731 0.4036 23133TIP3 H125973 1.463 0.228 10.639 -0.0736 0.1326 -1.2608 23133TIP3 H225974 1.422 0.097 10.702 -3.6272 1.6596 -0.1091 23134TIP3 OH225975 9.131 8.345 8.406 0.2304 0.2830 0.1624 23134TIP3 H125976 9.201 8.302 8.454 1.3024 1.6474 -0.1343 23134TIP3 H225977 9.108 8.283 8.336 0.6081 -0.4852 0.7125 23135TIP3 OH225978 6.481 3.708 3.530 0.2121 -0.1557 0.0884 23135TIP3 H125979 6.563 3.685 3.573 0.1055 0.5011 0.6677 23135TIP3 H225980 6.455 3.790 3.571 -0.3075 0.0768 -0.6857 23136TIP3 OH225981 3.279 2.500 4.013 0.5098 -0.6374 -0.0241 23136TIP3 H125982 3.346 2.432 4.009 1.2344 -0.0508 1.4170 23136TIP3 H225983 3.328 2.582 4.019 -0.3382 -0.1465 0.4069 23137TIP3 OH225984 4.221 0.461 3.931 -0.4341 -0.1228 0.6728 23137TIP3 H125985 4.317 0.461 3.931 -0.3919 -0.8938 -1.3370 23137TIP3 H225986 4.196 0.552 3.947 0.6520 0.3376 -0.1895 23138TIP3 OH225987 3.471 10.145 1.914 -0.2841 0.3725 -0.3041 23138TIP3 H125988 3.416 10.075 1.949 -0.2934 0.8225 0.5921 23138TIP3 H225989 3.548 10.146 1.971 0.2730 0.3170 -1.0283 23139TIP3 OH225990 0.610 7.521 10.218 0.3521 -0.4029 0.3670 23139TIP3 H125991 0.627 7.458 10.288 -1.3237 -0.8296 0.4305 23139TIP3 H225992 0.695 7.560 10.200 0.9004 -0.5744 2.3545 23140TIP3 OH225993 5.710 3.267 3.358 -0.6929 0.2726 -0.0758 23140TIP3 H125994 5.776 3.336 3.364 -0.9395 0.3827 1.8383 23140TIP3 H225995 5.713 3.240 3.266 1.8907 0.3606 -0.0990 23141TIP3 OH225996 9.835 10.927 9.743 -0.1071 0.3027 0.7623 23141TIP3 H125997 9.916 10.924 9.793 0.8281 -0.2097 -0.7211 23141TIP3 H225998 9.854 10.878 9.663 -2.2748 -0.9434 0.9259 23142TIP3 OH225999 4.093 4.761 8.656 -0.4712 -0.1060 0.0312 23142TIP3 H126000 4.082 4.680 8.607 3.5366 -1.5143 1.0399 23142TIP3 H226001 4.151 4.815 8.602 1.5665 -0.4532 1.6987 23143TIP3 OH226002 2.790 8.069 1.959 -0.5725 -0.2352 -0.1843 23143TIP3 H126003 2.842 8.145 1.935 0.7353 -1.0872 -0.1318 23143TIP3 H226004 2.741 8.047 1.880 -0.3100 0.1354 -0.4537 23144TIP3 OH226005 11.279 5.858 12.084 -0.1803 0.1843 0.3019 23144TIP3 H126006 11.252 5.826 11.998 -2.2315 -0.0879 0.9887 23144TIP3 H226007 11.227 5.806 12.146 -0.4370 1.9126 1.6126 23145TIP3 OH226008 0.691 8.803 0.495 -0.5252 -0.4616 0.2896 23145TIP3 H126009 0.675 8.708 0.492 -1.6508 -0.2783 -1.5923 23145TIP3 H226010 0.622 8.837 0.552 -0.1498 -0.7479 0.9276 23146TIP3 OH226011 6.811 4.838 0.455 -0.4151 0.8782 0.7243 23146TIP3 H126012 6.788 4.756 0.412 0.2228 -0.1764 2.3199 23146TIP3 H226013 6.764 4.905 0.405 0.5984 -0.2063 -1.8325 23147TIP3 OH226014 10.097 10.043 0.714 -0.5336 -0.0331 -0.7618 23147TIP3 H126015 10.051 10.029 0.631 -0.9661 -1.2818 -0.3341 23147TIP3 H226016 10.133 10.131 0.706 -0.7011 -0.0620 -2.2098 23148TIP3 OH226017 7.760 11.417 2.494 -0.3284 -0.1327 -0.5469 23148TIP3 H126018 7.758 11.353 2.422 -1.8964 0.6406 -1.2266 23148TIP3 H226019 7.759 11.502 2.450 1.1241 0.3895 0.3693 23149TIP3 OH226020 7.149 6.408 9.609 -0.4754 0.3007 0.0083 23149TIP3 H126021 7.171 6.496 9.640 1.1976 -0.1559 0.2300 23149TIP3 H226022 7.131 6.358 9.689 -2.2965 0.6192 -0.1591 23150TIP3 OH226023 0.198 5.534 11.349 -0.4693 -0.0766 -0.1275 23150TIP3 H126024 0.279 5.499 11.311 0.3095 -0.5814 1.8648 23150TIP3 H226025 0.187 5.619 11.306 -0.0810 -0.9074 -1.9770 23151TIP3 OH226026 8.728 7.942 12.909 -0.4298 -0.2815 -0.1493 23151TIP3 H126027 8.652 7.946 12.851 -1.0471 0.6881 0.6881 23151TIP3 H226028 8.753 7.850 12.910 1.1230 -0.0616 -3.8283 23152TIP3 OH226029 10.794 10.372 2.108 0.0252 -0.2122 -0.4817 23152TIP3 H126030 10.842 10.406 2.183 -1.9921 0.1575 0.7193 23152TIP3 H226031 10.780 10.448 2.051 1.0774 -0.3836 -0.9932 23153TIP3 OH226032 9.421 5.769 2.592 0.2119 0.5502 0.5128 23153TIP3 H126033 9.373 5.729 2.665 0.0301 -1.2421 -0.5244 23153TIP3 H226034 9.366 5.842 2.565 -0.7330 0.0059 0.8986 23154TIP3 OH226035 9.373 6.092 4.345 -0.1257 0.3055 0.2675 23154TIP3 H126036 9.444 6.108 4.408 -1.7555 1.2367 1.9688 23154TIP3 H226037 9.342 6.179 4.321 0.5125 -0.0216 -1.9866 23155TIP3 OH226038 10.161 11.746 3.575 0.4821 -0.4273 0.0983 23155TIP3 H126039 10.193 11.770 3.663 1.1574 -1.8940 0.2750 23155TIP3 H226040 10.222 11.680 3.545 -0.3740 -0.7140 -1.0569 23156TIP3 OH226041 9.522 3.829 4.153 -0.1050 0.6226 0.0641 23156TIP3 H126042 9.482 3.896 4.098 0.7432 -2.1805 -4.5211 23156TIP3 H226043 9.611 3.862 4.168 -0.4396 1.6054 -0.0021 23157TIP3 OH226044 1.645 7.383 1.997 0.7448 -0.5850 0.4574 23157TIP3 H126045 1.701 7.382 1.920 4.0261 -1.7057 2.6344 23157TIP3 H226046 1.599 7.298 1.995 0.7945 -0.6006 -0.2243 23158TIP3 OH226047 10.807 1.267 12.387 0.4961 0.0401 0.1745 23158TIP3 H126048 10.775 1.251 12.476 -1.2928 0.8932 -0.2614 23158TIP3 H226049 10.815 1.180 12.348 -1.9669 -0.2373 0.1365 23159TIP3 OH226050 9.131 0.620 10.422 -0.2457 0.2307 0.2077 23159TIP3 H126051 9.042 0.600 10.393 -1.7230 4.9478 0.6357 23159TIP3 H226052 9.184 0.620 10.342 -2.0054 2.8718 -1.1072 23160TIP3 OH226053 8.418 7.173 0.555 0.3321 -0.2476 0.0560 23160TIP3 H126054 8.474 7.247 0.532 1.7626 -0.9214 1.2388 23160TIP3 H226055 8.400 7.185 0.649 -3.0423 0.9132 -0.6007 23161TIP3 OH226056 4.315 6.894 10.163 0.5208 -0.8002 -0.1196 23161TIP3 H126057 4.236 6.924 10.119 0.8763 -1.3285 -1.1393 23161TIP3 H226058 4.285 6.822 10.219 -0.3250 1.2541 2.2843 23162TIP3 OH226059 1.355 6.813 11.150 0.4765 1.0522 0.0205 23162TIP3 H126060 1.294 6.881 11.120 0.7490 1.0927 -0.4574 23162TIP3 H226061 1.343 6.811 11.245 -1.6585 -0.2792 -0.2085 23163TIP3 OH226062 11.562 10.961 10.850 -0.3097 0.5501 0.0130 23163TIP3 H126063 11.539 11.037 10.904 0.0642 0.3027 0.5300 23163TIP3 H226064 11.557 10.992 10.760 -2.2710 0.6170 0.1160 23164TIP3 OH226065 8.326 7.355 1.762 0.0560 0.0260 -0.1565 23164TIP3 H126066 8.238 7.337 1.794 -1.3841 3.6177 -1.5633 23164TIP3 H226067 8.336 7.296 1.687 -1.8738 0.6728 -0.9814 23165TIP3 OH226068 2.210 11.748 1.426 -0.3106 -0.3971 0.0927 23165TIP3 H126069 2.151 11.820 1.448 1.0537 0.8135 -0.0121 23165TIP3 H226070 2.277 11.750 1.496 -1.8941 -3.6338 1.9286 23166TIP3 OH226071 0.542 10.316 10.696 0.3943 0.6035 -0.9433 23166TIP3 H126072 0.473 10.330 10.631 -1.2446 -0.2856 0.5190 23166TIP3 H226073 0.499 10.332 10.780 0.7621 -3.6805 0.3251 23167TIP3 OH226074 3.858 7.309 9.138 0.7459 -0.2009 0.3765 23167TIP3 H126075 3.927 7.336 9.078 0.9071 -0.6756 0.3466 23167TIP3 H226076 3.901 7.249 9.199 0.5433 0.1269 0.8532 23168TIP3 OH226077 11.762 3.637 12.866 -0.2784 0.1098 0.9471 23168TIP3 H126078 11.762 3.635 12.961 0.0499 -3.3912 0.9972 23168TIP3 H226079 11.708 3.562 12.840 -0.8797 1.3204 -1.6655 23169TIP3 OH226080 2.025 9.125 2.269 0.1354 0.4754 -0.0635 23169TIP3 H126081 1.940 9.121 2.226 -0.4002 2.2852 0.7113 23169TIP3 H226082 2.007 9.105 2.361 0.9906 -1.6747 -0.3137 23170TIP3 OH226083 8.352 7.603 3.409 -0.3315 0.1289 -0.0608 23170TIP3 H126084 8.326 7.621 3.318 -1.3193 0.5308 0.3000 23170TIP3 H226085 8.408 7.525 3.402 -0.3096 0.2151 -1.0247 23171TIP3 OH226086 3.743 3.470 0.039 0.1024 -0.3852 0.0588 23171TIP3 H126087 3.745 3.386 -0.005 0.1828 -0.4025 0.0963 23171TIP3 H226088 3.835 3.492 0.055 0.0460 -1.2016 1.7720 23172TIP3 OH226089 11.151 2.808 12.619 0.1754 -0.0430 -0.0815 23172TIP3 H126090 11.196 2.733 12.580 -0.7420 -0.7344 0.1639 23172TIP3 H226091 11.058 2.786 12.612 -0.1018 1.0686 0.0096 23173TIP3 OH226092 8.194 2.910 12.314 0.4109 0.1852 -0.4915 23173TIP3 H126093 8.139 2.832 12.303 0.0950 0.5684 -1.7451 23173TIP3 H226094 8.134 2.977 12.346 0.5015 0.1571 -0.2612 23174TIP3 OH226095 0.509 7.674 12.889 -0.4590 -0.6167 -0.3095 23174TIP3 H126096 0.597 7.643 12.868 -0.5481 -0.4148 -1.0235 23174TIP3 H226097 0.460 7.663 12.807 -0.6598 0.8035 -0.4107 23175TIP3 OH226098 0.006 6.396 2.610 0.7011 -0.1248 0.3264 23175TIP3 H126099 0.083 6.447 2.586 -0.0787 1.3744 0.8969 23175TIP3 H226100 0.022 6.371 2.702 1.2116 -1.1932 -0.0359 23176TIP3 OH226101 11.150 2.853 10.879 0.2841 0.2287 0.6418 23176TIP3 H126102 11.199 2.796 10.939 0.7495 -1.2754 -1.0836 23176TIP3 H226103 11.107 2.792 10.818 -2.4931 1.5545 1.0920 23177TIP3 OH226104 5.977 8.765 12.847 -0.2119 0.0598 -0.0775 23177TIP3 H126105 6.019 8.846 12.873 3.2355 -0.8275 -2.1521 23177TIP3 H226106 6.010 8.699 12.908 0.3064 -0.4289 -0.8688 23178TIP3 OH226107 1.586 10.199 11.714 -0.5099 0.1632 -0.3719 23178TIP3 H126108 1.516 10.253 11.677 -1.5399 -1.1978 -0.4987 23178TIP3 H226109 1.558 10.109 11.698 0.4953 -0.4436 1.0193 23179TIP3 OH226110 2.029 3.026 3.648 -0.4552 0.0517 0.3570 23179TIP3 H126111 2.119 3.038 3.679 0.0139 0.6268 -1.0887 23179TIP3 H226112 2.021 2.932 3.632 0.5558 0.1989 -1.2582 23180TIP3 OH226113 9.345 6.783 3.739 0.2586 0.1044 0.2554 23180TIP3 H126114 9.258 6.745 3.724 1.1401 -2.0163 0.1317 23180TIP3 H226115 9.402 6.735 3.679 1.4814 1.7452 0.0372 23181TIP3 OH226116 0.555 3.625 9.098 -0.5399 -0.0751 0.3621 23181TIP3 H126117 0.610 3.692 9.058 -0.3021 0.1658 1.0735 23181TIP3 H226118 0.616 3.564 9.139 -0.7169 -1.3420 -1.1916 23182TIP3 OH226119 10.333 0.332 9.509 0.0026 -0.0765 0.2950 23182TIP3 H126120 10.244 0.297 9.516 0.2822 -0.6757 0.9860 23182TIP3 H226121 10.381 0.265 9.460 0.5211 -0.6809 1.5613 23183TIP3 OH226122 8.018 1.116 1.734 -0.2230 -0.1630 -0.1160 23183TIP3 H126123 7.938 1.166 1.750 0.6755 2.3452 -2.6359 23183TIP3 H226124 7.991 1.025 1.744 -4.1032 0.3923 -2.9829 23184TIP3 OH226125 9.350 9.765 10.116 -0.9617 0.4078 -0.8108 23184TIP3 H126126 9.265 9.798 10.144 -1.0540 -0.6257 0.1888 23184TIP3 H226127 9.341 9.670 10.119 0.2549 0.2852 -0.6056 23185TIP3 OH226128 10.421 9.692 11.768 -0.1504 0.0837 0.3125 23185TIP3 H126129 10.513 9.673 11.787 0.2946 1.3779 -0.4811 23185TIP3 H226130 10.380 9.698 11.854 0.8338 1.0465 0.7249 23186TIP3 OH226131 1.582 10.824 4.112 -0.8204 -0.3175 0.0292 23186TIP3 H126132 1.527 10.901 4.127 0.5367 0.6747 0.1029 23186TIP3 H226133 1.672 10.856 4.124 0.0491 -0.9821 -3.4393 23187TIP3 OH226134 9.428 1.247 1.521 -0.3827 0.4674 -0.5211 23187TIP3 H126135 9.439 1.155 1.499 -4.4726 -0.5252 0.7271 23187TIP3 H226136 9.458 1.254 1.611 -0.3057 0.2644 -0.5306 23188TIP3 OH226137 4.040 7.679 0.978 -0.0264 0.0100 0.8253 23188TIP3 H126138 4.056 7.743 0.908 -0.0622 0.1079 0.9063 23188TIP3 H226139 4.125 7.637 0.991 0.2794 0.8120 1.5331 23189TIP3 OH226140 11.667 9.142 1.108 0.2670 0.1166 0.1853 23189TIP3 H126141 11.573 9.123 1.100 0.6805 -2.0970 0.0168 23189TIP3 H226142 11.687 9.125 1.200 0.7657 -0.7806 -0.0841 23190TIP3 OH226143 11.605 7.973 10.805 0.6653 -0.6922 -0.1190 23190TIP3 H126144 11.693 7.939 10.820 0.2072 -1.8295 0.0740 23190TIP3 H226145 11.597 8.047 10.866 1.6777 -0.2212 -0.5439 23191TIP3 OH226146 10.183 1.244 0.835 -0.0245 0.2437 -0.0364 23191TIP3 H126147 10.214 1.176 0.775 -0.0658 -0.6927 0.9798 23191TIP3 H226148 10.257 1.305 0.842 1.3893 -1.5338 1.7285 23192TIP3 OH226149 9.448 3.844 10.410 -0.4859 0.4858 0.0450 23192TIP3 H126150 9.519 3.780 10.407 -1.3600 -0.4479 -2.3983 23192TIP3 H226151 9.492 3.927 10.429 1.0453 -0.3043 0.1122 23193TIP3 OH226152 5.727 10.423 11.469 -0.2176 0.2302 0.1149 23193TIP3 H126153 5.761 10.339 11.498 -0.0874 0.4528 0.6302 23193TIP3 H226154 5.788 10.452 11.401 0.0046 0.1205 0.2665 23194TIP3 OH226155 6.143 5.674 3.276 0.3409 0.7047 -0.1414 23194TIP3 H126156 6.055 5.635 3.280 0.6638 0.0561 1.4364 23194TIP3 H226157 6.170 5.682 3.367 2.2014 0.2448 -0.6060 23195TIP3 OH226158 2.493 1.042 3.307 0.0117 0.2029 0.1321 23195TIP3 H126159 2.441 1.115 3.274 0.2516 -0.6524 -2.3151 23195TIP3 H226160 2.429 0.976 3.333 -0.1785 0.2584 -0.1890 23196TIP3 OH226161 0.500 5.648 11.928 -0.4682 0.3192 -0.1079 23196TIP3 H126162 0.413 5.679 11.901 -0.5790 1.2760 1.2306 23196TIP3 H226163 0.525 5.585 11.860 -2.4875 -0.4751 -0.1969 23197TIP3 OH226164 5.238 7.801 2.430 0.2660 0.1511 -0.2441 23197TIP3 H126165 5.234 7.755 2.513 0.0957 0.7284 0.0750 23197TIP3 H226166 5.315 7.857 2.437 1.9327 -1.8139 -1.5617 23198TIP3 OH226167 9.148 10.166 4.757 -0.3869 -0.4287 -0.5551 23198TIP3 H126168 9.158 10.073 4.738 3.9746 -0.2822 0.0140 23198TIP3 H226169 9.106 10.168 4.843 -1.8802 -1.7420 -1.2002 23199TIP3 OH226170 11.357 9.276 8.903 0.3372 -0.2733 -0.3903 23199TIP3 H126171 11.331 9.356 8.857 -3.2201 0.4158 2.3644 23199TIP3 H226172 11.437 9.300 8.951 -0.5467 1.6193 0.2136 23200TIP3 OH226173 6.505 1.595 9.141 0.1411 0.4973 -0.3154 23200TIP3 H126174 6.473 1.615 9.053 -0.2030 1.3206 -0.0103 23200TIP3 H226175 6.426 1.580 9.193 0.2159 2.4904 0.4271 23201TIP3 OH226176 2.482 0.708 3.351 0.5037 0.3743 0.2170 23201TIP3 H126177 2.493 0.712 3.446 1.3454 0.4052 0.1291 23201TIP3 H226178 2.543 0.640 3.323 -1.9886 -1.9124 0.0051 23202TIP3 OH226179 4.861 9.710 10.124 0.1115 -0.1792 -0.6874 23202TIP3 H126180 4.905 9.793 10.109 0.0059 0.2760 1.3171 23202TIP3 H226181 4.845 9.676 10.036 1.4024 1.2354 -1.5247 23203TIP3 OH226182 7.899 3.751 9.261 -0.1413 -0.5859 0.7276 23203TIP3 H126183 7.925 3.839 9.288 -1.6011 -0.8772 3.3478 23203TIP3 H226184 7.833 3.766 9.193 0.5434 0.2796 0.2227 23204TIP3 OH226185 5.815 4.299 3.984 -0.7079 0.2567 0.1071 23204TIP3 H126186 5.892 4.339 3.944 -0.2787 -0.9989 -0.3549 23204TIP3 H226187 5.834 4.205 3.985 -2.1436 -0.0586 0.1665 23205TIP3 OH226188 10.539 7.984 11.051 0.0265 0.1688 -0.1720 23205TIP3 H126189 10.623 7.959 11.012 0.5116 -0.9015 1.4666 23205TIP3 H226190 10.551 8.076 11.075 -0.1998 0.7933 -2.2140 23206TIP3 OH226191 2.967 1.955 11.456 -0.2091 0.0250 0.2217 23206TIP3 H126192 3.004 1.879 11.501 1.4916 1.0563 0.6469 23206TIP3 H226193 2.874 1.936 11.450 0.0655 -1.7653 0.9526 23207TIP3 OH226194 2.223 9.493 9.161 0.0073 -0.0887 -0.9795 23207TIP3 H126195 2.149 9.438 9.187 -1.1188 0.6912 -2.4577 23207TIP3 H226196 2.247 9.461 9.074 1.1439 -0.0239 -0.7120 23208TIP3 OH226197 6.721 3.256 9.403 0.2311 0.2623 -0.0612 23208TIP3 H126198 6.786 3.315 9.442 0.3157 0.7524 -0.9218 23208TIP3 H226199 6.767 3.215 9.330 0.7657 -2.2888 1.5870 23209TIP3 OH226200 8.786 5.535 10.366 -0.4551 -0.0896 0.0707 23209TIP3 H126201 8.804 5.444 10.343 -0.8622 -0.4955 1.2783 23209TIP3 H226202 8.720 5.563 10.302 0.9104 -0.0746 -1.3957 23210TIP3 OH226203 2.650 5.784 0.505 -0.2359 0.1049 -0.0770 23210TIP3 H126204 2.669 5.716 0.440 1.3043 -0.0277 0.4725 23210TIP3 H226205 2.555 5.795 0.501 -0.1899 0.2137 -2.4614 23211TIP3 OH226206 5.012 11.394 11.779 0.2371 0.3162 -0.5062 23211TIP3 H126207 4.984 11.469 11.831 0.0036 0.2280 -0.5040 23211TIP3 H226208 4.936 11.336 11.777 1.0721 -0.9422 1.3226 23212TIP3 OH226209 4.973 8.793 0.461 -0.1425 -0.0589 -0.0814 23212TIP3 H126210 5.017 8.864 0.415 -1.2212 0.2568 -0.6499 23212TIP3 H226211 4.880 8.814 0.456 -0.4168 -1.0238 0.5671 23213TIP3 OH226212 1.884 4.712 11.628 -0.1762 -0.2085 -0.1119 23213TIP3 H126213 1.881 4.632 11.575 -2.1429 -0.2008 -0.0965 23213TIP3 H226214 1.804 4.759 11.604 -0.4729 0.4018 1.9265 23214TIP3 OH226215 8.848 3.555 3.572 -0.5070 0.1429 -0.5958 23214TIP3 H126216 8.832 3.494 3.500 0.4433 -0.7432 -0.0882 23214TIP3 H226217 8.918 3.514 3.623 -0.3354 1.3271 0.1650 23215TIP3 OH226218 11.172 11.327 12.062 0.2635 -0.2676 -0.1389 23215TIP3 H126219 11.163 11.233 12.048 0.1620 -0.1063 -1.2903 23215TIP3 H226220 11.262 11.346 12.033 0.7600 -0.2163 1.3699 23216TIP3 OH226221 3.129 0.371 5.317 -0.1828 -0.0683 0.0709 23216TIP3 H126222 3.165 0.383 5.229 -0.0755 -1.7955 -0.1611 23216TIP3 H226223 3.041 0.336 5.302 0.1399 -1.1697 0.6317 23217TIP3 OH226224 3.375 4.874 1.711 0.1491 -0.0641 0.2111 23217TIP3 H126225 3.371 4.847 1.620 1.0123 0.3045 0.0514 23217TIP3 H226226 3.342 4.964 1.711 -0.5408 -0.3137 0.3804 23218TIP3 OH226227 5.714 4.611 11.385 -0.3981 -0.3168 -0.0401 23218TIP3 H126228 5.706 4.607 11.480 1.2200 -2.9266 0.0891 23218TIP3 H226229 5.628 4.640 11.355 -1.3340 -0.6026 2.1658 23219TIP3 OH226230 6.725 6.816 9.561 0.2742 0.3582 -0.0713 23219TIP3 H126231 6.659 6.771 9.507 0.3577 -0.7920 0.7494 23219TIP3 H226232 6.783 6.746 9.591 0.1639 0.9420 1.6084 23220TIP3 OH226233 3.088 7.758 9.882 -0.2499 -0.0530 0.9377 23220TIP3 H126234 3.034 7.818 9.830 0.8590 0.4238 0.2984 23220TIP3 H226235 3.107 7.685 9.823 1.0111 0.4878 0.6330 23221TIP3 OH226236 0.997 1.058 8.398 0.3836 -0.1587 0.1301 23221TIP3 H126237 0.973 0.967 8.382 -0.0786 0.1676 -1.1718 23221TIP3 H226238 0.988 1.101 8.313 1.5933 0.8841 0.4878 23222TIP3 OH226239 0.946 9.802 12.120 -0.2132 -0.1522 -0.0985 23222TIP3 H126240 1.026 9.853 12.105 -0.7074 -0.1562 -3.4515 23222TIP3 H226241 0.875 9.861 12.098 -1.0464 -0.8467 0.6593 23223TIP3 OH226242 11.576 4.855 1.267 -0.0008 0.1222 0.4793 23223TIP3 H126243 11.575 4.775 1.213 -1.1518 -0.2595 1.0349 23223TIP3 H226244 11.617 4.921 1.210 1.4634 -0.9596 0.1921 23224TIP3 OH226245 6.321 10.160 3.702 0.5417 -0.3787 -0.4301 23224TIP3 H126246 6.388 10.175 3.769 0.9372 -0.7164 -0.7437 23224TIP3 H226247 6.246 10.212 3.731 0.4940 -0.9859 0.5815 23225TIP3 OH226248 4.935 4.302 2.071 0.3398 0.7865 0.1647 23225TIP3 H126249 4.923 4.249 2.150 -0.4952 0.8585 0.0948 23225TIP3 H226250 4.855 4.355 2.066 0.5137 0.9845 -0.5793 23226TIP3 OH226251 8.553 11.279 8.600 -0.4271 -0.4267 0.3486 23226TIP3 H126252 8.625 11.326 8.559 -0.6365 0.6505 1.1613 23226TIP3 H226253 8.569 11.187 8.578 2.1841 -0.4697 1.9227 23227TIP3 OH226254 0.773 10.791 8.998 0.0293 0.4853 0.1907 23227TIP3 H126255 0.828 10.727 8.953 0.5790 1.7945 -1.0930 23227TIP3 H226256 0.829 10.869 9.004 -1.6403 1.8653 -1.1384 23228TIP3 OH226257 8.544 3.485 1.288 0.0506 0.5125 0.2040 23228TIP3 H126258 8.547 3.562 1.344 -0.3023 0.2213 0.6243 23228TIP3 H226259 8.456 3.486 1.251 -0.0385 0.1781 0.4016 23229TIP3 OH226260 9.459 4.899 0.523 -0.4764 -0.5810 -0.2233 23229TIP3 H126261 9.389 4.929 0.580 -2.1507 -2.0167 -1.4143 23229TIP3 H226262 9.520 4.853 0.581 -0.9488 -0.0463 0.7157 23230TIP3 OH226263 4.629 6.335 2.993 -0.1003 0.2043 -0.7275 23230TIP3 H126264 4.626 6.240 2.991 -0.9654 0.1997 0.0527 23230TIP3 H226265 4.569 6.360 3.063 -1.0944 1.3866 -1.9249 23231TIP3 OH226266 8.663 4.953 0.031 0.2445 -0.4101 0.0166 23231TIP3 H126267 8.626 5.015 0.094 -0.0890 1.0667 -1.5563 23231TIP3 H226268 8.756 4.976 0.027 -0.1455 1.0426 -1.6520 23232TIP3 OH226269 2.582 10.881 8.008 -0.0848 0.0323 0.0890 23232TIP3 H126270 2.556 10.890 7.917 0.4877 -1.6651 -0.2819 23232TIP3 H226271 2.646 10.810 8.008 -1.0472 -0.9292 1.9660 23233TIP3 OH226272 0.681 3.844 8.784 -0.2476 0.0937 -0.3835 23233TIP3 H126273 0.648 3.909 8.722 -1.0719 -0.5902 -0.6800 23233TIP3 H226274 0.613 3.776 8.786 1.6296 -1.9486 -1.8923 23234TIP3 OH226275 4.155 5.847 12.871 0.8259 -0.3788 0.3007 23234TIP3 H126276 4.116 5.849 12.783 2.0279 -0.3062 -0.2534 23234TIP3 H226277 4.203 5.929 12.877 1.2294 -0.6492 0.7967 23235TIP3 OH226278 6.205 3.142 12.786 -0.3356 -0.7650 -0.2085 23235TIP3 H126279 6.297 3.114 12.791 0.0347 0.5545 1.0246 23235TIP3 H226280 6.156 3.070 12.827 0.3608 -0.6649 0.8528 23236TIP3 OH226281 10.306 2.464 2.803 0.0447 -0.2923 -0.0257 23236TIP3 H126282 10.245 2.455 2.730 -0.7018 0.5578 0.4745 23236TIP3 H226283 10.254 2.444 2.880 0.0511 1.5488 0.5123 23237TIP3 OH226284 2.791 1.140 1.481 0.6333 -0.4765 0.5461 23237TIP3 H126285 2.867 1.113 1.430 -0.9831 -0.5310 -2.0046 23237TIP3 H226286 2.789 1.235 1.473 0.2319 -0.5051 0.2806 23238TIP3 OH226287 5.224 8.204 2.875 0.1087 -0.1885 -0.0804 23238TIP3 H126288 5.160 8.132 2.875 1.5101 -1.5618 -2.1768 23238TIP3 H226289 5.172 8.282 2.857 -1.1976 -0.9612 0.1671 23239TIP3 OH226290 8.135 11.579 3.008 -0.3603 -0.4333 0.3191 23239TIP3 H126291 8.219 11.621 3.025 0.3753 -1.2463 -1.1583 23239TIP3 H226292 8.070 11.647 3.029 0.7114 0.7864 -0.1674 23240TIP3 OH226293 4.387 5.942 1.061 0.4751 -0.1104 -0.4447 23240TIP3 H126294 4.475 5.945 1.097 -0.3930 0.7464 1.7956 23240TIP3 H226295 4.375 6.027 1.019 0.2885 0.3070 0.4285 23241TIP3 OH226296 5.522 4.896 3.423 -0.4591 0.3468 0.1997 23241TIP3 H126297 5.490 4.959 3.488 -0.6914 -2.3163 2.9065 23241TIP3 H226298 5.513 4.941 3.339 -2.0001 3.3092 1.7878 23242TIP3 OH226299 6.682 4.237 0.392 0.2540 0.2359 0.5989 23242TIP3 H126300 6.610 4.293 0.363 -0.2910 1.2356 3.4874 23242TIP3 H226301 6.692 4.258 0.485 3.1952 -1.1055 0.6963 23243TIP3 OH226302 7.849 8.738 12.425 -0.1309 0.0447 0.0243 23243TIP3 H126303 7.822 8.751 12.516 0.3346 -1.4117 0.3862 23243TIP3 H226304 7.928 8.792 12.416 -0.8253 1.1111 0.1263 23244TIP3 OH226305 10.113 6.338 0.441 0.7241 -0.3878 0.0822 23244TIP3 H126306 10.178 6.407 0.428 0.5431 -0.4333 -1.1379 23244TIP3 H226307 10.161 6.270 0.489 1.1669 0.1708 0.4535 23245TIP3 OH226308 4.246 11.222 12.952 0.0772 0.2619 -0.2714 23245TIP3 H126309 4.172 11.245 12.897 0.4509 1.7865 -0.1867 23245TIP3 H226310 4.257 11.128 12.940 -1.2139 0.1942 -1.0810 23246TIP3 OH226311 9.162 11.267 1.141 0.4911 -0.1159 0.3091 23246TIP3 H126312 9.134 11.295 1.053 0.8301 0.0442 0.2509 23246TIP3 H226313 9.120 11.182 1.153 -1.0479 0.6622 0.7245 23247TIP3 OH226314 4.425 11.082 0.457 0.3753 -1.0625 -0.3096 23247TIP3 H126315 4.519 11.069 0.470 0.3742 -0.9205 -0.1655 23247TIP3 H226316 4.405 11.028 0.380 -0.2789 -4.5916 2.1030 23248TIP3 OH226317 11.533 7.389 10.043 0.2669 -0.6076 -0.3876 23248TIP3 H126318 11.500 7.474 10.013 1.1518 0.6231 1.8593 23248TIP3 H226319 11.604 7.367 9.982 1.0827 1.0868 -0.1076 23249TIP3 OH226320 1.388 4.787 1.455 -0.4811 -0.1558 0.2235 23249TIP3 H126321 1.359 4.715 1.511 -0.5589 -1.5815 -1.5403 23249TIP3 H226322 1.313 4.803 1.397 -0.0178 0.5046 -0.2027 23250TIP3 OH226323 10.638 9.647 9.307 0.8664 -0.6748 0.1785 23250TIP3 H126324 10.703 9.621 9.373 3.4293 3.3281 -0.3934 23250TIP3 H226325 10.687 9.648 9.225 -1.0442 -1.1280 -1.0388 23251TIP3 OH226326 8.551 6.338 1.201 0.5197 0.8087 0.3424 23251TIP3 H126327 8.569 6.285 1.278 0.3935 1.4316 0.8047 23251TIP3 H226328 8.637 6.350 1.160 0.6967 1.0833 0.7851 23252TIP3 OH226329 6.012 9.670 0.075 0.7791 0.0708 -0.1519 23252TIP3 H126330 6.077 9.728 0.116 0.9942 0.0494 -0.4619 23252TIP3 H226331 5.977 9.721 0.002 0.5354 0.0358 -0.0599 23253TIP3 OH226332 0.382 2.346 3.082 0.6774 0.5579 -0.5770 23253TIP3 H126333 0.464 2.301 3.101 1.5997 2.3886 0.0059 23253TIP3 H226334 0.391 2.431 3.124 -1.8531 0.5460 0.1980 23254TIP3 OH226335 4.766 7.289 0.770 0.0030 0.1705 0.4068 23254TIP3 H126336 4.711 7.226 0.723 -0.8219 0.4697 0.9372 23254TIP3 H226337 4.764 7.259 0.861 -1.8249 1.8668 1.0113 23255TIP3 OH226338 4.225 0.250 12.540 0.5505 0.0472 -0.0805 23255TIP3 H126339 4.226 0.219 12.631 -0.4777 -2.0572 -0.7248 23255TIP3 H226340 4.316 0.273 12.522 0.6400 1.2853 1.7024 23256TIP3 OH226341 9.490 2.646 1.701 -0.4381 0.2387 -0.2370 23256TIP3 H126342 9.476 2.623 1.793 -2.2852 -0.9145 -0.7610 23256TIP3 H226343 9.422 2.711 1.682 0.6078 1.2850 -0.5337 23257TIP3 OH226344 3.940 8.485 3.012 0.3117 0.5087 -0.2938 23257TIP3 H126345 3.922 8.576 3.036 -0.2670 0.1785 0.5553 23257TIP3 H226346 3.876 8.433 3.061 0.2479 -0.3260 -1.2068 23258TIP3 OH226347 8.669 8.252 12.768 -0.0839 -0.0043 0.5308 23258TIP3 H126348 8.626 8.214 12.845 -1.9469 0.2582 -0.3247 23258TIP3 H226349 8.624 8.212 12.693 -0.6623 2.2581 -0.4157 23259TIP3 OH226350 2.409 6.135 2.141 0.0645 -0.6077 0.0295 23259TIP3 H126351 2.331 6.145 2.196 1.0259 0.7414 1.2217 23259TIP3 H226352 2.446 6.051 2.167 -0.2360 -0.6031 0.4920 23260TIP3 OH226353 6.560 11.305 1.290 1.0012 -0.6338 0.0290 23260TIP3 H126354 6.507 11.354 1.353 1.0074 -0.4436 -0.1128 23260TIP3 H226355 6.526 11.331 1.204 1.0742 -0.7974 -0.0508 23261TIP3 OH226356 7.244 6.898 9.689 -0.7584 0.6752 -0.0190 23261TIP3 H126357 7.284 6.812 9.690 2.1937 1.8958 2.8785 23261TIP3 H226358 7.307 6.953 9.642 -0.5371 2.0051 1.7444 23262TIP3 OH226359 10.727 6.717 10.398 0.5180 -0.0161 0.3931 23262TIP3 H126360 10.669 6.774 10.348 -0.6829 -2.2881 -0.9666 23262TIP3 H226361 10.702 6.629 10.373 1.8169 -1.2175 2.9220 23263TIP3 OH226362 10.758 4.944 0.865 -0.1899 -0.0286 -0.1288 23263TIP3 H126363 10.837 4.960 0.917 -0.0311 -0.4591 -0.2340 23263TIP3 H226364 10.768 4.854 0.834 -1.0035 -0.2827 0.3368 23264TIP3 OH226365 10.913 0.023 8.374 -0.1792 -0.1399 0.1683 23264TIP3 H126366 10.907 0.083 8.449 -1.0169 2.0214 -1.5316 23264TIP3 H226367 10.829 0.033 8.328 0.7801 -0.4480 -1.7453 23265TIP3 OH226368 0.056 2.335 12.214 0.2849 0.3517 0.0999 23265TIP3 H126369 0.135 2.300 12.172 0.1122 1.6068 -1.3725 23265TIP3 H226370 0.042 2.278 12.290 1.5742 -1.0037 -0.6158 23266TIP3 OH226371 9.347 6.395 12.248 0.5223 -0.1388 0.2748 23266TIP3 H126372 9.267 6.400 12.196 0.7304 -1.0020 -0.1543 23266TIP3 H226373 9.417 6.420 12.187 0.8400 -1.7448 -0.0814 23267TIP3 OH226374 6.381 2.907 0.949 -0.0811 0.0361 0.3510 23267TIP3 H126375 6.475 2.894 0.949 -0.1512 -1.3495 -2.4699 23267TIP3 H226376 6.363 2.960 1.027 2.9720 0.2654 1.0050 23268TIP3 OH226377 11.758 5.282 11.878 0.0817 0.0895 -0.3508 23268TIP3 H126378 11.836 5.333 11.898 -0.1311 0.9155 -1.5547 23268TIP3 H226379 11.688 5.328 11.925 0.5481 -1.8639 2.5427 23269TIP3 OH226380 9.582 0.118 12.188 0.4410 -0.3357 -0.2455 23269TIP3 H126381 9.666 0.149 12.220 -0.5387 0.3042 1.9360 23269TIP3 H226382 9.561 0.175 12.114 0.6075 1.4741 1.0543 23270TIP3 OH226383 5.809 6.109 12.143 0.1417 -0.9036 0.2724 23270TIP3 H126384 5.771 6.021 12.140 0.9902 -1.2697 -0.0404 23270TIP3 H226385 5.899 6.095 12.174 1.1720 -0.4753 -2.2790 23271TIP3 OH226386 4.133 5.533 12.612 -0.3306 -0.7300 -0.0562 23271TIP3 H126387 4.046 5.508 12.579 -0.4674 -0.2852 -0.0440 23271TIP3 H226388 4.175 5.577 12.539 0.1155 -1.4622 -0.2479 23272TIP3 OH226389 2.015 10.945 11.129 -0.3744 0.3542 -0.1500 23272TIP3 H126390 2.024 10.961 11.035 1.9085 1.9090 0.2596 23272TIP3 H226391 2.010 11.032 11.168 1.6322 -0.1167 1.3464 23273TIP3 OH226392 2.153 2.970 0.916 -0.3317 0.0254 0.0093 23273TIP3 H126393 2.221 2.945 0.979 -0.0090 3.7174 1.3709 23273TIP3 H226394 2.151 3.066 0.920 -2.2967 0.2835 -3.6162 23274TIP3 OH226395 7.720 0.128 4.252 -0.5836 -0.4664 0.2043 23274TIP3 H126396 7.629 0.152 4.234 -0.3499 1.0286 0.7984 23274TIP3 H226397 7.763 0.129 4.166 -0.7567 0.6520 0.1123 23275TIP3 OH226398 11.849 8.422 12.762 -0.0386 0.6053 -0.0572 23275TIP3 H126399 11.862 8.334 12.727 0.9975 0.1844 1.2810 23275TIP3 H226400 11.859 8.480 12.686 0.0138 -0.3775 -0.8235 23276TIP3 OH226401 10.887 5.951 9.606 -0.0939 0.0405 0.3198 23276TIP3 H126402 10.921 5.954 9.696 -1.1639 1.5606 0.6975 23276TIP3 H226403 10.795 5.975 9.614 -0.7482 -1.8016 -0.9720 23277TIP3 OH226404 2.942 11.479 0.126 0.1796 0.0754 0.0818 23277TIP3 H126405 2.981 11.565 0.140 -1.2905 0.9042 -0.6704 23277TIP3 H226406 2.893 11.487 0.043 1.4943 -2.0389 -1.0019 23278TIP3 OH226407 1.825 11.270 12.433 0.5338 0.5144 0.1579 23278TIP3 H126408 1.777 11.274 12.516 -1.5480 0.3338 -0.9621 23278TIP3 H226409 1.879 11.192 12.440 -0.8240 -0.4146 0.7681 23279TIP3 OH226410 4.317 0.817 7.865 -0.1991 -0.0333 -0.1885 23279TIP3 H126411 4.228 0.851 7.858 -0.6745 -1.4166 -1.5949 23279TIP3 H226412 4.342 0.832 7.956 -2.5377 -1.1522 0.7151 23280TIP3 OH226413 3.867 9.009 0.456 0.2227 0.0971 0.3345 23280TIP3 H126414 3.840 9.100 0.472 2.0395 0.6249 0.6408 23280TIP3 H226415 3.943 8.996 0.512 -0.1301 -1.7200 0.4560 23281TIP3 OH226416 10.769 9.462 10.190 -0.0085 0.2569 -0.4812 23281TIP3 H126417 10.803 9.413 10.115 -3.0740 -3.3909 0.1789 23281TIP3 H226418 10.694 9.509 10.155 0.7599 1.6153 -0.3580 23282TIP3 OH226419 2.846 0.374 4.345 -0.3660 -0.1759 0.3244 23282TIP3 H126420 2.853 0.432 4.420 -0.8525 1.6965 -1.0228 23282TIP3 H226421 2.771 0.407 4.295 0.1321 -1.1504 -1.1595 23283TIP3 OH226422 11.109 10.252 0.616 -0.3487 0.2205 -0.0550 23283TIP3 H126423 11.145 10.275 0.702 1.1887 -2.1669 0.0345 23283TIP3 H226424 11.078 10.162 0.626 -1.3646 0.3488 -1.6739 23284TIP3 OH226425 4.839 6.253 0.768 -0.1891 -0.1797 0.1274 23284TIP3 H126426 4.865 6.181 0.710 1.7299 1.5801 -1.3843 23284TIP3 H226427 4.910 6.258 0.832 -1.2534 -0.7651 1.3871 23285TIP3 OH226428 7.629 9.600 8.371 -0.6345 -0.2357 -0.1526 23285TIP3 H126429 7.611 9.508 8.349 0.7269 -0.9687 1.5392 23285TIP3 H226430 7.719 9.615 8.341 -0.3885 0.1306 0.7412 23286TIP3 OH226431 4.476 2.298 2.160 0.0474 -0.0922 1.2000 23286TIP3 H126432 4.527 2.291 2.079 0.4276 -1.1913 1.5181 23286TIP3 H226433 4.502 2.382 2.197 -2.5050 2.0304 -1.3659 23287TIP3 OH226434 9.259 7.854 1.675 -0.0085 -0.9228 -0.3592 23287TIP3 H126435 9.326 7.825 1.737 -0.6714 -0.6564 0.5033 23287TIP3 H226436 9.235 7.774 1.628 -2.5453 -2.1639 2.7014 23288TIP3 OH226437 5.719 6.154 8.519 0.0152 1.7153 -0.3471 23288TIP3 H126438 5.766 6.183 8.597 -0.1338 2.5923 -0.5731 23288TIP3 H226439 5.776 6.088 8.479 -1.3362 -1.2688 2.2464 23289TIP3 OH226440 4.507 9.089 1.690 -0.4153 -0.6891 0.0740 23289TIP3 H126441 4.475 9.091 1.600 -0.5614 -0.0254 0.1325 23289TIP3 H226442 4.505 8.997 1.714 -1.3750 -0.7624 -0.2524 23290TIP3 OH226443 0.034 4.656 0.715 -0.4544 -0.5243 0.4091 23290TIP3 H126444 -0.013 4.655 0.799 -0.9002 -1.0137 0.1620 23290TIP3 H226445 -0.019 4.600 0.658 -0.1519 -0.1901 -0.2005 23291TIP3 OH226446 1.068 2.798 11.723 -0.5303 -0.1898 0.1609 23291TIP3 H126447 1.091 2.890 11.736 0.9890 -0.4792 -0.2587 23291TIP3 H226448 0.973 2.798 11.709 -0.6713 1.2113 0.9692 23292TIP3 OH226449 10.858 6.003 9.223 0.1856 0.8971 -0.0578 23292TIP3 H126450 10.823 6.024 9.137 1.8056 0.1834 -0.9346 23292TIP3 H226451 10.941 5.959 9.205 0.7408 1.0570 1.8804 23293TIP3 OH226452 2.605 11.661 2.275 0.4010 -0.2519 0.2705 23293TIP3 H126453 2.637 11.604 2.205 -0.3051 0.7178 -0.8669 23293TIP3 H226454 2.569 11.600 2.340 -2.0040 -1.1324 -1.7393 23294TIP3 OH226455 8.338 3.553 11.984 0.4915 -0.1175 0.1346 23294TIP3 H126456 8.413 3.539 12.042 0.5936 -0.7031 -0.1320 23294TIP3 H226457 8.308 3.465 11.962 0.0864 0.1070 -0.2341 23295TIP3 OH226458 5.603 8.460 11.702 -0.1146 0.5188 0.2121 23295TIP3 H126459 5.651 8.542 11.714 -1.2356 1.1013 0.8994 23295TIP3 H226460 5.519 8.475 11.746 -0.0855 -1.2417 0.9550 23296TIP3 OH226461 6.751 6.156 11.881 0.1251 0.5896 -0.1534 23296TIP3 H126462 6.824 6.139 11.823 -0.4952 0.3863 -0.8929 23296TIP3 H226463 6.682 6.096 11.852 0.0314 -0.0060 1.2404 23297TIP3 OH226464 3.606 4.264 9.288 0.6754 0.2854 0.1737 23297TIP3 H126465 3.527 4.316 9.299 -0.1166 -0.5966 -1.0541 23297TIP3 H226466 3.605 4.202 9.360 -0.4860 -0.5923 -0.5638 23298TIP3 OH226467 0.734 11.850 8.882 -0.0700 -0.0588 0.2132 23298TIP3 H126468 0.678 11.922 8.912 -0.6365 0.9373 -2.9093 23298TIP3 H226469 0.822 11.887 8.880 -0.3149 0.4824 -1.0983 23299TIP3 OH226470 6.230 1.812 1.486 0.0895 -0.2281 -0.2972 23299TIP3 H126471 6.178 1.860 1.422 1.0477 0.9421 -0.2205 23299TIP3 H226472 6.249 1.728 1.444 -0.3645 0.0342 -1.0267 23300TIP3 OH226473 6.613 0.503 12.525 0.2311 0.2850 0.4231 23300TIP3 H126474 6.606 0.575 12.589 -1.7131 0.9464 -0.4758 23300TIP3 H226475 6.523 0.476 12.509 0.7299 -0.4507 -1.3892 23301TIP3 OH226476 1.256 4.256 12.177 0.2185 -0.0614 0.3585 23301TIP3 H126477 1.183 4.222 12.126 -0.0547 0.5012 0.3646 23301TIP3 H226478 1.331 4.251 12.118 -0.1989 1.0666 -0.2951 23302TIP3 OH226479 3.144 9.559 11.615 -0.6022 0.1331 -0.7135 23302TIP3 H126480 3.115 9.540 11.526 -0.2821 0.9503 -0.9960 23302TIP3 H226481 3.184 9.646 11.610 -2.0153 0.8952 0.5477 23303TIP3 OH226482 4.810 1.325 2.627 -0.2751 -0.3978 0.1015 23303TIP3 H126483 4.774 1.237 2.614 -1.1133 -0.3569 1.8344 23303TIP3 H226484 4.779 1.351 2.713 -1.1554 2.1464 -0.8927 23304TIP3 OH226485 5.603 0.683 1.246 -0.4045 0.4477 -0.4438 23304TIP3 H126486 5.636 0.773 1.249 -1.7083 0.9257 0.6628 23304TIP3 H226487 5.514 0.691 1.211 -1.3170 -0.1114 1.5636 23305TIP3 OH226488 4.462 0.435 11.950 -0.6355 -0.1075 0.3223 23305TIP3 H126489 4.396 0.423 11.882 0.4237 1.4422 -1.0708 23305TIP3 H226490 4.436 0.516 11.995 0.1074 0.3597 -0.0562 23306TIP3 OH226491 7.361 0.664 12.579 0.7598 0.3026 0.2215 23306TIP3 H126492 7.323 0.750 12.564 -0.7765 -0.5297 -1.0800 23306TIP3 H226493 7.329 0.638 12.665 0.2082 0.5526 0.0967 23307TIP3 OH226494 1.774 4.927 10.625 0.4784 0.3594 -0.2040 23307TIP3 H126495 1.760 4.968 10.539 -0.0888 1.0432 0.1976 23307TIP3 H226496 1.854 4.876 10.615 0.3311 0.3091 -1.1850 23308TIP3 OH226497 0.883 7.714 2.261 0.2493 0.0096 -0.4360 23308TIP3 H126498 0.935 7.670 2.328 1.2516 0.3055 -0.9926 23308TIP3 H226499 0.932 7.793 2.240 -1.7257 1.6629 0.8352 23309TIP3 OH226500 9.373 3.538 12.382 -0.4252 0.5009 -0.0513 23309TIP3 H126501 9.296 3.517 12.435 0.0073 -1.6693 -0.2220 23309TIP3 H226502 9.357 3.628 12.352 -2.1006 0.6901 1.2504 23310TIP3 OH226503 0.966 7.952 3.328 -0.0366 0.4733 0.0668 23310TIP3 H126504 0.917 7.905 3.395 -1.1628 -0.1165 -1.1253 23310TIP3 H226505 0.906 8.019 3.296 0.0840 0.0777 -1.0594 23311TIP3 OH226506 0.889 2.154 11.421 0.1357 -0.2809 0.6792 23311TIP3 H126507 0.930 2.131 11.338 2.0832 -2.3634 2.0919 23311TIP3 H226508 0.950 2.214 11.463 0.7036 -1.5462 1.7863 23312TIP3 OH226509 9.900 7.542 9.723 0.8193 0.0979 -0.4408 23312TIP3 H126510 9.973 7.584 9.767 0.7237 1.0677 -1.1628 23312TIP3 H226511 9.940 7.484 9.658 0.9811 1.3316 -1.4835 23313TIP3 OH226512 4.192 9.531 4.478 -0.2196 -0.0884 0.2938 23313TIP3 H126513 4.104 9.567 4.467 -0.9960 -1.6591 1.0524 23313TIP3 H226514 4.249 9.595 4.435 -1.4644 2.1526 1.7475 23314TIP3 OH226515 3.019 1.373 1.643 0.5238 -0.0870 -0.1068 23314TIP3 H126516 3.099 1.383 1.592 0.1214 2.2389 -0.3629 23314TIP3 H226517 2.951 1.413 1.590 -0.5243 -0.5362 0.8430 23315TIP3 OH226518 1.639 0.327 12.864 0.2476 -0.3727 -0.4377 23315TIP3 H126519 1.733 0.344 12.871 -0.0821 1.3348 0.2740 23315TIP3 H226520 1.620 0.338 12.770 0.4463 1.3204 -0.3207 23316TIP3 OH226521 11.497 0.517 9.833 0.2165 0.1630 0.0628 23316TIP3 H126522 11.439 0.468 9.891 -0.2775 0.6656 0.0140 23316TIP3 H226523 11.448 0.598 9.814 1.0939 0.7741 0.3242 23317TIP3 OH226524 6.643 10.081 12.231 -0.0577 -0.0735 0.2123 23317TIP3 H126525 6.728 10.041 12.212 0.7919 1.2226 1.0746 23317TIP3 H226526 6.605 10.026 12.299 0.8753 0.2610 1.0337 23318TIP3 OH226527 8.050 5.150 3.889 0.6087 -0.3136 0.1120 23318TIP3 H126528 8.026 5.059 3.910 2.8681 -0.7643 1.0411 23318TIP3 H226529 8.138 5.143 3.852 0.3195 1.4123 -0.9777 23319TIP3 OH226530 11.796 4.151 10.000 0.1887 0.4529 -0.1399 23319TIP3 H126531 11.801 4.221 10.065 2.7920 0.5265 -0.3216 23319TIP3 H226532 11.874 4.163 9.946 -0.1755 -1.5995 -1.2148 23320TIP3 OH226533 7.663 6.680 12.659 -0.5558 0.1794 0.0495 23320TIP3 H126534 7.660 6.731 12.740 1.4425 -0.1368 0.3745 23320TIP3 H226535 7.729 6.612 12.676 -1.7221 -1.2975 -1.0599 23321TIP3 OH226536 2.484 11.383 11.833 0.3149 0.3824 0.0330 23321TIP3 H126537 2.393 11.357 11.841 0.3007 0.6327 0.7337 23321TIP3 H226538 2.494 11.406 11.740 -0.3181 0.3118 -0.0582 23322TIP3 OH226539 4.687 10.886 11.046 -0.4594 -0.4374 0.0666 23322TIP3 H126540 4.594 10.908 11.042 0.2073 2.6058 -1.6804 23322TIP3 H226541 4.712 10.905 11.137 -1.4027 -0.6252 0.3740 23323TIP3 OH226542 3.409 8.389 9.860 0.0080 -0.0158 -0.3507 23323TIP3 H126543 3.383 8.311 9.812 -0.2185 -0.4205 0.4053 23323TIP3 H226544 3.433 8.356 9.947 -0.6797 0.8198 0.1713 23324TIP3 OH226545 2.382 0.068 2.555 -0.0000 -0.4687 0.3356 23324TIP3 H126546 2.454 0.008 2.539 -1.2977 -1.9612 -0.1603 23324TIP3 H226547 2.422 0.144 2.597 2.1496 -0.4107 -1.6610 23325TIP3 OH226548 6.532 1.177 9.621 0.0439 -0.0236 0.1089 23325TIP3 H126549 6.448 1.224 9.618 -1.3883 -2.4213 0.0198 23325TIP3 H226550 6.508 1.087 9.642 2.6252 -0.8251 -0.0559 23326TIP3 OH226551 3.956 9.643 4.424 0.6662 -0.7750 -0.0033 23326TIP3 H126552 3.925 9.581 4.491 0.7213 -1.3413 -0.4863 23326TIP3 H226553 3.974 9.723 4.472 0.5695 -1.1274 0.6406 23327TIP3 OH226554 1.903 2.650 12.894 0.3354 -0.0585 0.1484 23327TIP3 H126555 1.836 2.711 12.926 -1.3266 -0.8971 -1.6057 23327TIP3 H226556 1.865 2.563 12.906 1.1228 -0.5601 -0.8627 23328TIP3 OH226557 2.461 10.562 4.619 0.0283 -0.1504 -0.2866 23328TIP3 H126558 2.371 10.594 4.620 -0.3562 -1.1835 0.6005 23328TIP3 H226559 2.466 10.501 4.693 1.0750 -1.1411 -1.1240 23329TIP3 OH226560 11.353 4.595 0.157 -0.3482 0.3023 0.0679 23329TIP3 H126561 11.315 4.585 0.070 -1.4891 -2.3184 0.7551 23329TIP3 H226562 11.447 4.591 0.143 -0.5341 -1.6309 -0.9764 23330TIP3 OH226563 1.361 11.453 3.098 -0.7063 -0.6571 -0.4512 23330TIP3 H126564 1.328 11.533 3.138 0.6816 0.8334 -2.1716 23330TIP3 H226565 1.440 11.433 3.147 -0.4475 -0.3360 -0.7360 23331TIP3 OH226566 9.775 5.604 0.788 -0.1340 0.2762 0.1580 23331TIP3 H126567 9.829 5.636 0.716 -1.1552 0.0126 -0.7532 23331TIP3 H226568 9.822 5.527 0.820 1.3072 1.4910 1.0621 23332TIP3 OH226569 0.789 5.070 8.450 -0.4462 0.0057 -0.0562 23332TIP3 H126570 0.809 5.116 8.369 2.4145 -0.1589 0.4809 23332TIP3 H226571 0.760 5.140 8.510 0.1981 0.5446 -0.3648 23333TIP3 OH226572 8.155 9.589 1.547 -0.4079 0.2130 -0.1444 23333TIP3 H126573 8.161 9.677 1.584 1.0932 1.0044 -2.1251 23333TIP3 H226574 8.061 9.570 1.548 -0.7865 1.8985 0.2034 23334TIP3 OH226575 3.080 4.447 11.928 0.0515 0.1347 -0.1126 23334TIP3 H126576 3.050 4.422 11.841 1.6376 -1.4194 -0.2578 23334TIP3 H226577 3.082 4.543 11.926 -1.9277 0.2092 -1.0396 23335TIP3 OH226578 1.354 3.850 3.504 0.3580 -0.4606 -0.4724 23335TIP3 H126579 1.270 3.856 3.550 0.1485 -0.6758 -0.8250 23335TIP3 H226580 1.333 3.871 3.413 0.2777 -2.5669 -1.0069 23336TIP3 OH226581 8.645 11.188 9.916 0.4397 0.2856 -0.4198 23336TIP3 H126582 8.731 11.190 9.875 0.0392 -1.6987 -1.4908 23336TIP3 H226583 8.616 11.280 9.915 1.9760 0.8033 -1.2546 23337TIP3 OH226584 4.449 0.847 2.166 -0.2343 0.3880 0.3063 23337TIP3 H126585 4.428 0.763 2.207 2.8381 0.4540 2.3196 23337TIP3 H226586 4.372 0.902 2.184 -1.1423 -1.1597 1.4287 23338TIP3 OH226587 5.869 3.447 0.953 -0.0898 -0.6574 0.8778 23338TIP3 H126588 5.907 3.359 0.945 0.1160 -0.4645 -0.5901 23338TIP3 H226589 5.823 3.460 0.870 1.3555 1.3030 0.3434 23339TIP3 OH226590 3.053 6.170 8.672 0.1846 -0.2298 -0.1917 23339TIP3 H126591 3.138 6.132 8.649 -0.0211 -0.0795 -1.2503 23339TIP3 H226592 2.991 6.099 8.659 0.0959 -0.2472 0.2837 23340TIP3 OH226593 3.988 6.491 3.422 -0.0337 -0.0570 0.1940 23340TIP3 H126594 4.023 6.543 3.349 -0.7458 -0.3125 -0.3481 23340TIP3 H226595 3.931 6.552 3.469 -0.6832 -0.2653 -0.3031 23341TIP3 OH226596 10.348 4.695 11.045 -0.3265 -0.5350 0.2918 23341TIP3 H126597 10.282 4.628 11.028 -1.1004 0.4805 -0.9526 23341TIP3 H226598 10.359 4.740 10.961 -0.1435 1.1368 1.1512 23342TIP3 OH226599 5.092 4.729 0.753 0.6698 -0.1539 0.5786 23342TIP3 H126600 5.152 4.790 0.709 -0.1392 1.3788 1.4772 23342TIP3 H226601 5.131 4.717 0.840 0.7702 -0.8588 0.4379 23343TIP3 OH226602 9.395 5.681 1.067 -0.0330 -0.1269 0.2100 23343TIP3 H126603 9.484 5.704 1.037 0.2580 -0.6137 0.6859 23343TIP3 H226604 9.356 5.637 0.991 0.8708 -1.7872 0.6498 23344TIP3 OH226605 10.215 5.635 11.194 0.8724 -0.4580 0.8785 23344TIP3 H126606 10.183 5.632 11.104 1.2286 -0.8811 0.7647 23344TIP3 H226607 10.139 5.666 11.245 1.2031 1.6499 0.2064 23345TIP3 OH226608 9.180 1.138 10.017 0.0572 0.3284 -0.2054 23345TIP3 H126609 9.157 1.048 10.042 2.8940 -0.3881 0.1915 23345TIP3 H226610 9.208 1.179 10.099 -1.8265 1.8552 -0.2608 23346TIP3 OH226611 10.900 9.398 1.462 0.1785 -0.2115 0.7737 23346TIP3 H126612 10.868 9.429 1.377 -0.7720 0.4700 1.3536 23346TIP3 H226613 10.845 9.322 1.482 -0.5378 0.4393 1.3741 23347TIP3 OH226614 1.615 6.890 9.248 -0.0329 0.2275 -0.1871 23347TIP3 H126615 1.669 6.897 9.327 -0.0384 0.5651 -0.2133 23347TIP3 H226616 1.525 6.888 9.280 0.0094 -1.5066 -0.0594 23348TIP3 OH226617 2.874 9.052 1.637 0.2165 -0.0935 0.1263 23348TIP3 H126618 2.891 9.109 1.563 -0.9131 1.0993 0.7522 23348TIP3 H226619 2.902 9.103 1.713 0.6954 -1.0180 0.5950 23349TIP3 OH226620 6.236 10.880 1.675 -0.5599 -0.0143 -0.1334 23349TIP3 H126621 6.182 10.939 1.727 0.5420 0.7166 0.2095 23349TIP3 H226622 6.206 10.792 1.700 -0.8370 0.3527 0.8890 23350TIP3 OH226623 2.199 0.114 10.376 -0.1489 -0.0168 0.3370 23350TIP3 H126624 2.193 0.084 10.285 0.0100 0.8130 0.0458 23350TIP3 H226625 2.281 0.075 10.408 1.1118 1.6661 -0.6576 23351TIP3 OH226626 10.610 3.279 12.091 -0.2522 0.6584 -0.6601 23351TIP3 H126627 10.614 3.199 12.143 0.1967 2.2851 2.0331 23351TIP3 H226628 10.545 3.333 12.137 0.6529 2.4470 -1.3850 23352TIP3 OH226629 3.455 4.378 12.912 -0.1538 -0.0293 -0.0828 23352TIP3 H126630 3.393 4.393 12.841 0.5833 2.3266 -0.2837 23352TIP3 H226631 3.448 4.456 12.968 -0.2133 -1.4953 2.1056 23353TIP3 OH226632 8.999 11.061 0.291 0.1773 -0.6589 -0.1051 23353TIP3 H126633 9.059 11.123 0.334 -0.1636 0.0985 -0.6982 23353TIP3 H226634 8.912 11.094 0.312 -0.0602 -1.8315 0.8604 23354TIP3 OH226635 3.043 7.561 0.129 -0.0572 -0.2364 1.1016 23354TIP3 H126636 3.013 7.513 0.206 1.6062 -0.5934 1.5732 23354TIP3 H226637 3.123 7.605 0.158 -0.6937 1.5632 0.2276 23355TIP3 OH226638 3.367 11.627 8.176 -0.4645 0.3889 0.3773 23355TIP3 H126639 3.310 11.568 8.226 -1.1569 1.6450 1.1034 23355TIP3 H226640 3.437 11.649 8.238 1.2849 -1.6864 -0.7160 23356TIP3 OH226641 1.562 4.548 11.917 0.5383 0.3296 -0.2369 23356TIP3 H126642 1.552 4.642 11.933 0.6791 0.2809 0.1524 23356TIP3 H226643 1.475 4.512 11.934 0.0026 0.6183 -2.1507 23357TIP3 OH226644 6.433 11.344 11.433 -0.2619 0.3409 -0.3559 23357TIP3 H126645 6.469 11.308 11.514 -1.1840 0.3129 0.0556 23357TIP3 H226646 6.405 11.267 11.383 -0.0924 0.3785 -0.5100 23358TIP3 OH226647 3.165 6.316 2.320 -0.1194 0.0422 0.2353 23358TIP3 H126648 3.166 6.387 2.255 1.8742 0.0018 0.1464 23358TIP3 H226649 3.087 6.332 2.373 -0.5256 1.4202 -0.7266 23359TIP3 OH226650 0.416 5.684 1.909 0.4876 0.3602 -0.0448 23359TIP3 H126651 0.324 5.699 1.932 0.4099 -0.1676 -0.0069 23359TIP3 H226652 0.424 5.589 1.903 1.3087 0.3460 1.1051 23360TIP3 OH226653 0.458 3.757 9.694 -0.6696 -0.2276 0.2426 23360TIP3 H126654 0.458 3.676 9.745 -2.8429 -2.3205 -2.6827 23360TIP3 H226655 0.390 3.811 9.735 0.0882 -0.2570 1.6043 23361TIP3 OH226656 9.031 8.890 0.977 -0.0929 0.8923 -0.1325 23361TIP3 H126657 8.941 8.879 0.947 -0.4595 -0.2725 1.2704 23361TIP3 H226658 9.059 8.802 1.003 1.3975 1.2664 -0.3785 23362TIP3 OH226659 8.243 5.888 3.640 -0.2264 0.0837 -0.5107 23362TIP3 H126660 8.218 5.972 3.602 0.7166 0.5039 -0.2511 23362TIP3 H226661 8.252 5.906 3.734 -1.1115 -0.5845 -0.2834 23363TIP3 OH226662 1.478 3.442 10.580 -0.0255 0.9354 0.5943 23363TIP3 H126663 1.448 3.351 10.577 1.5623 0.3227 1.6088 23363TIP3 H226664 1.413 3.487 10.634 -0.9643 0.4687 -0.1285 23364TIP3 OH226665 3.903 3.442 2.704 -0.5311 -0.3048 -0.5808 23364TIP3 H126666 3.957 3.506 2.657 0.5672 -0.5493 0.3176 23364TIP3 H226667 3.868 3.491 2.778 3.3147 -1.4641 2.3412 23365TIP3 OH226668 1.970 3.801 4.594 0.3973 1.1135 -0.2261 23365TIP3 H126669 2.054 3.796 4.638 0.5435 -0.8861 -0.6259 23365TIP3 H226670 1.957 3.713 4.558 -1.4035 1.6590 -1.0083 23366TIP3 OH226671 10.577 5.735 3.538 0.1321 -0.3260 0.4513 23366TIP3 H126672 10.524 5.678 3.483 -1.1692 0.8058 0.4651 23366TIP3 H226673 10.648 5.680 3.570 -2.1501 -2.5042 2.0954 23367TIP3 OH226674 10.739 5.262 1.363 0.4757 -0.1393 -0.1784 23367TIP3 H126675 10.649 5.238 1.343 0.7932 -1.2152 -0.3979 23367TIP3 H226676 10.746 5.249 1.458 0.6827 -1.1254 -0.3126 23368TIP3 OH226677 5.028 3.038 0.548 0.2972 -0.0645 -0.1981 23368TIP3 H126678 5.099 3.042 0.484 0.9941 -1.2621 0.4832 23368TIP3 H226679 4.951 3.013 0.496 0.6692 -0.1598 -0.7118 23369TIP3 OH226680 9.351 4.670 4.380 0.7634 -0.2146 -0.2328 23369TIP3 H126681 9.404 4.730 4.328 -0.5175 2.2623 1.1255 23369TIP3 H226682 9.371 4.694 4.471 -2.5308 0.8665 0.3512 23370TIP3 OH226683 8.295 5.541 1.338 -0.4677 -0.5746 -0.1835 23370TIP3 H126684 8.226 5.522 1.275 -0.6963 0.7493 -0.3540 23370TIP3 H226685 8.256 5.522 1.423 -0.6289 -1.0059 -0.3546 23371TIP3 OH226686 2.073 10.430 8.715 0.2533 -0.0309 0.0900 23371TIP3 H126687 2.025 10.356 8.751 -0.3501 0.0954 -0.4337 23371TIP3 H226688 2.058 10.501 8.778 -0.7752 0.1815 -0.3827 23372TIP3 OH226689 1.473 2.989 3.552 0.5379 1.0985 0.2352 23372TIP3 H126690 1.491 2.900 3.522 0.0096 0.3468 1.9846 23372TIP3 H226691 1.537 3.044 3.506 2.3185 -0.4762 0.6977 23373TIP3 OH226692 3.137 11.524 1.816 0.9249 0.2084 -0.3924 23373TIP3 H126693 3.172 11.462 1.752 -0.1848 -1.7572 0.8149 23373TIP3 H226694 3.132 11.475 1.897 -0.7473 1.6431 0.4434 23374TIP3 OH226695 5.921 2.174 11.965 0.2122 0.7922 0.4686 23374TIP3 H126696 5.887 2.128 12.041 1.9611 -2.0500 -0.3394 23374TIP3 H226697 6.004 2.211 11.993 0.2129 0.9147 0.3096 23375TIP3 OH226698 0.258 3.932 1.749 0.5016 -0.0703 -0.5832 23375TIP3 H126699 0.347 3.918 1.718 0.7131 -2.4179 0.8912 23375TIP3 H226700 0.262 3.916 1.844 -1.4353 0.0596 -0.4305 23376TIP3 OH226701 10.042 11.136 2.981 0.3002 -0.0332 -0.3198 23376TIP3 H126702 9.983 11.060 2.979 1.1901 -0.7317 -1.5365 23376TIP3 H226703 9.989 11.206 3.020 -1.5654 -0.4529 -1.9301 23377TIP3 OH226704 2.812 6.124 2.247 0.2571 -0.4778 0.4749 23377TIP3 H126705 2.748 6.178 2.293 0.1566 -1.2922 1.3156 23377TIP3 H226706 2.767 6.041 2.232 0.1490 -0.1197 -1.4748 23378TIP3 OH226707 1.799 11.750 4.003 0.1190 0.2983 0.0497 23378TIP3 H126708 1.778 11.843 4.019 1.3299 1.1290 -2.6306 23378TIP3 H226709 1.713 11.707 3.999 -0.4731 1.3006 1.1904 23379TIP3 OH226710 0.370 6.151 11.639 -0.7439 -0.3738 0.5093 23379TIP3 H126711 0.379 6.087 11.709 0.0604 -0.8544 -0.0166 23379TIP3 H226712 0.456 6.193 11.632 -0.8173 -0.3206 -0.1708 23380TIP3 OH226713 10.395 8.615 9.810 -0.8006 0.2588 -0.8661 23380TIP3 H126714 10.452 8.549 9.772 -0.0843 0.7998 -0.7569 23380TIP3 H226715 10.306 8.584 9.791 -0.4742 -0.4827 -1.2274 23381TIP3 OH226716 9.562 7.921 2.436 0.1595 -0.5877 0.7143 23381TIP3 H126717 9.605 7.946 2.518 0.4326 0.0026 0.3994 23381TIP3 H226718 9.615 7.849 2.401 0.6148 -0.1930 0.5767 23382TIP3 OH226719 7.466 5.973 9.080 0.3621 -0.2379 -0.1554 23382TIP3 H126720 7.457 5.953 8.987 -0.0321 2.5119 -0.8028 23382TIP3 H226721 7.548 5.930 9.105 0.5511 -0.9278 -1.8014 23383TIP3 OH226722 7.153 11.383 8.142 0.3367 0.1401 0.6128 23383TIP3 H126723 7.213 11.458 8.149 0.9601 -0.4161 1.3705 23383TIP3 H226724 7.205 11.316 8.097 -0.1116 0.0433 0.2340 23384TIP3 OH226725 4.534 0.868 4.480 0.0385 -0.2719 0.5685 23384TIP3 H126726 4.589 0.941 4.506 -1.0864 1.6774 -2.0887 23384TIP3 H226727 4.595 0.797 4.459 1.6051 1.6057 -1.6743 23385TIP3 OH226728 3.994 9.189 11.341 -0.2019 -0.1474 -0.1872 23385TIP3 H126729 4.069 9.227 11.295 -1.1400 0.6648 -1.0988 23385TIP3 H226730 4.028 9.170 11.429 1.9634 -2.8416 -1.4430 23386TIP3 OH226731 5.568 4.196 3.387 0.2472 -0.0702 -0.0868 23386TIP3 H126732 5.502 4.265 3.397 0.3348 -0.0186 0.1627 23386TIP3 H226733 5.650 4.244 3.374 0.3289 -0.1227 0.2208 23387TIP3 OH226734 9.246 3.490 3.084 0.1275 -0.1742 -0.1227 23387TIP3 H126735 9.228 3.400 3.058 -0.1316 0.3080 -1.8077 23387TIP3 H226736 9.261 3.487 3.178 -1.7105 -1.6985 0.1669 23388TIP3 OH226737 11.579 7.902 10.450 0.2381 -0.0137 0.0570 23388TIP3 H126738 11.553 7.812 10.431 -0.0423 -0.1159 0.8527 23388TIP3 H226739 11.615 7.935 10.368 0.3560 -0.8536 -0.2393 23389TIP3 OH226740 1.603 3.049 12.666 -0.4301 -0.8199 0.9339 23389TIP3 H126741 1.540 2.986 12.632 -0.7847 -1.0657 2.0160 23389TIP3 H226742 1.552 3.108 12.721 0.0866 -0.2742 0.8428 23390TIP3 OH226743 7.196 1.850 12.041 0.5824 0.1842 0.8153 23390TIP3 H126744 7.145 1.931 12.030 0.0408 -0.3840 -1.3962 23390TIP3 H226745 7.278 1.867 11.996 1.6527 0.4224 2.7515 23391TIP3 OH226746 0.006 2.671 3.692 0.0685 -0.3447 0.2171 23391TIP3 H126747 0.047 2.607 3.634 1.8837 0.6130 0.3722 23391TIP3 H226748 -0.015 2.745 3.634 -0.7102 -0.4980 0.2937 23392TIP3 OH226749 9.649 3.696 11.483 0.5821 -0.2573 -0.1507 23392TIP3 H126750 9.657 3.603 11.504 0.2967 -0.9926 -2.9222 23392TIP3 H226751 9.587 3.730 11.548 0.5988 -1.9990 0.8506 23393TIP3 OH226752 5.953 9.594 8.688 0.8042 -0.8981 0.5824 23393TIP3 H126753 5.908 9.635 8.614 -0.2527 -1.5277 0.8480 23393TIP3 H226754 6.023 9.542 8.648 2.3097 1.2582 0.2528 23394TIP3 OH226755 0.596 0.729 11.799 -0.6818 0.2503 0.1321 23394TIP3 H126756 0.624 0.657 11.855 0.4063 0.5948 0.0600 23394TIP3 H226757 0.571 0.687 11.716 0.5949 0.0026 -0.1454 23395TIP3 OH226758 5.860 4.326 12.396 0.0038 0.4988 0.0795 23395TIP3 H126759 5.895 4.249 12.352 -2.3409 -0.5941 -0.0385 23395TIP3 H226760 5.896 4.400 12.347 -0.8581 -0.6227 -2.4194 23396TIP3 OH226761 4.165 11.407 11.554 -0.6340 -0.3466 0.2550 23396TIP3 H126762 4.107 11.334 11.531 0.1039 -1.0430 0.5442 23396TIP3 H226763 4.171 11.458 11.473 0.4271 -1.7211 -0.5961 23397TIP3 OH226764 5.340 0.731 3.610 -0.0874 -0.4257 0.2023 23397TIP3 H126765 5.297 0.816 3.621 -0.7166 -0.6082 -0.7138 23397TIP3 H226766 5.334 0.690 3.696 -1.3894 -0.2640 0.2083 23398TIP3 OH226767 11.513 11.162 8.800 -0.0106 0.2093 0.1076 23398TIP3 H126768 11.441 11.115 8.841 -0.4150 0.4709 -0.2889 23398TIP3 H226769 11.513 11.130 8.709 1.2606 -0.8264 0.4475 23399TIP3 OH226770 3.394 4.157 8.685 0.9544 0.4691 0.5324 23399TIP3 H126771 3.428 4.232 8.636 0.7132 1.2804 1.5729 23399TIP3 H226772 3.314 4.190 8.726 0.4436 -0.5808 0.4250 23400TIP3 OH226773 2.015 2.826 3.083 0.1229 -0.0750 0.5672 23400TIP3 H126774 2.083 2.831 3.016 0.1909 2.1798 0.7475 23400TIP3 H226775 2.005 2.916 3.114 -2.5637 -0.4296 0.9394 23401TIP3 OH226776 9.492 4.967 8.223 0.8671 -0.4912 -0.0012 23401TIP3 H126777 9.581 4.998 8.202 0.6200 0.2884 0.0844 23401TIP3 H226778 9.452 5.039 8.270 -0.5976 0.0832 -2.0298 23402TIP3 OH226779 9.995 4.705 9.934 0.0164 -0.0320 0.7212 23402TIP3 H126780 9.935 4.635 9.907 0.0293 0.9659 -2.3176 23402TIP3 H226781 10.080 4.662 9.941 0.4799 -0.1958 -3.2389 23403TIP3 OH226782 0.706 6.494 2.143 -0.4565 -0.1893 0.6443 23403TIP3 H126783 0.741 6.479 2.232 2.6802 0.1739 -0.3845 23403TIP3 H226784 0.734 6.417 2.093 -1.2324 0.1127 -0.2745 23404TIP3 OH226785 0.848 8.351 12.371 -0.0247 -0.0705 -0.5761 23404TIP3 H126786 0.796 8.293 12.427 2.0639 0.0042 1.6049 23404TIP3 H226787 0.904 8.292 12.321 -0.3278 -0.0539 -0.9374 23405TIP3 OH226788 1.417 10.056 0.957 0.1973 -0.5215 -0.2008 23405TIP3 H126789 1.459 10.043 0.871 1.1088 -1.8263 0.4094 23405TIP3 H226790 1.481 10.107 1.007 1.2426 -2.6928 0.8014 23406TIP3 OH226791 6.878 4.294 11.611 0.2799 -0.1870 0.1820 23406TIP3 H126792 6.828 4.348 11.550 -0.6131 0.0070 1.0577 23406TIP3 H226793 6.870 4.338 11.695 0.7074 -0.9448 0.6395 23407TIP3 OH226794 8.769 5.441 0.921 -0.3771 -0.2560 0.4537 23407TIP3 H126795 8.840 5.386 0.887 0.2751 0.7521 0.1426 23407TIP3 H226796 8.807 5.529 0.924 -2.0243 0.5621 -0.9969 23408TIP3 OH226797 4.214 4.585 12.139 -0.9488 -0.2036 -0.0310 23408TIP3 H126798 4.306 4.560 12.142 -0.0606 2.7215 0.6688 23408TIP3 H226799 4.190 4.602 12.230 -0.8216 3.0391 -0.4587 23409TIP3 OH226800 10.879 1.982 0.133 0.1281 0.1648 0.0172 23409TIP3 H126801 10.901 2.066 0.173 0.7286 0.2732 -0.5179 23409TIP3 H226802 10.953 1.964 0.074 0.1683 -0.8917 0.3676 23410TIP3 OH226803 8.154 6.379 0.273 0.2748 -0.4165 0.2649 23410TIP3 H126804 8.195 6.465 0.282 2.5256 -1.1507 -1.6860 23410TIP3 H226805 8.228 6.318 0.276 -1.0472 -2.1172 -0.2260 23411TIP3 OH226806 6.489 0.971 9.315 -0.3330 0.1224 -0.0853 23411TIP3 H126807 6.534 1.053 9.293 -0.0658 -0.3484 -1.3670 23411TIP3 H226808 6.548 0.928 9.377 1.8019 -1.1305 -2.7718 23412TIP3 OH226809 2.415 1.284 4.177 0.3304 -0.2780 0.2832 23412TIP3 H126810 2.385 1.281 4.268 0.9206 -2.3106 0.4665 23412TIP3 H226811 2.347 1.237 4.129 0.6189 -0.2880 -0.1166 23413TIP3 OH226812 2.746 1.189 2.922 -0.1388 -0.2184 -0.5272 23413TIP3 H126813 2.780 1.183 2.833 2.6715 0.5234 0.3918 23413TIP3 H226814 2.771 1.276 2.952 0.1483 -0.9079 1.4103 23414TIP3 OH226815 2.278 9.103 2.211 -0.2362 -0.9485 -0.4666 23414TIP3 H126816 2.186 9.119 2.229 0.1108 2.1555 -0.9174 23414TIP3 H226817 2.298 9.161 2.138 2.1535 -1.3673 -0.2185 23415TIP3 OH226818 11.521 1.002 12.458 -0.1690 -0.3687 0.1773 23415TIP3 H126819 11.598 0.998 12.514 -0.4472 -1.9118 0.5087 23415TIP3 H226820 11.555 0.991 12.369 0.1537 0.8184 0.1431 23416TIP3 OH226821 0.452 3.058 10.119 0.1037 0.3250 -0.5324 23416TIP3 H126822 0.463 3.092 10.030 2.1484 0.0644 -0.4166 23416TIP3 H226823 0.370 3.009 10.116 -1.6266 3.0108 -1.3891 23417TIP3 OH226824 7.999 9.975 10.650 0.1535 -0.3955 -0.0973 23417TIP3 H126825 7.988 9.883 10.628 -0.3602 -0.2184 -0.6047 23417TIP3 H226826 8.065 10.007 10.588 1.3927 -0.7411 0.9903 23418TIP3 OH226827 7.335 4.287 4.560 -0.5276 0.6344 0.0138 23418TIP3 H126828 7.345 4.191 4.558 -4.3719 0.1042 -0.1514 23418TIP3 H226829 7.332 4.309 4.653 -0.8498 0.4085 0.0602 23419TIP3 OH226830 8.772 10.739 2.324 -0.4723 -0.9809 0.2647 23419TIP3 H126831 8.685 10.776 2.307 -0.0816 -0.2118 -0.1372 23419TIP3 H226832 8.777 10.662 2.267 -0.5111 -0.4257 -0.5151 23420TIP3 OH226833 7.333 2.166 9.887 -0.4733 -0.1339 -0.2340 23420TIP3 H126834 7.250 2.120 9.903 0.1949 -1.0880 0.6100 23420TIP3 H226835 7.394 2.096 9.861 -0.1534 0.6729 -1.8163 23421TIP3 OH226836 8.605 9.734 2.886 -0.0110 0.0254 -0.3070 23421TIP3 H126837 8.607 9.794 2.811 -0.6489 -1.0188 -1.1794 23421TIP3 H226838 8.521 9.752 2.928 0.0145 0.0833 -0.2807 23422TIP3 OH226839 7.277 10.815 3.148 0.1571 -0.5878 -0.7919 23422TIP3 H126840 7.313 10.782 3.066 0.8466 1.5683 -1.4216 23422TIP3 H226841 7.207 10.874 3.122 -0.3869 -0.7394 0.2408 23423TIP3 OH226842 0.924 8.897 11.847 0.0464 0.4440 -0.6196 23423TIP3 H126843 0.938 8.845 11.926 -0.9527 -0.3842 -0.9599 23423TIP3 H226844 0.932 8.835 11.775 0.7536 1.1525 -1.1672 23424TIP3 OH226845 0.579 10.677 8.085 -0.2549 -0.1513 0.3090 23424TIP3 H126846 0.508 10.721 8.131 -0.4179 0.7846 -0.7948 23424TIP3 H226847 0.650 10.672 8.149 -0.2340 1.7198 0.4913 23425TIP3 OH226848 7.225 10.592 10.851 -0.3631 0.1256 0.2177 23425TIP3 H126849 7.154 10.583 10.915 0.9961 1.9378 2.1172 23425TIP3 H226850 7.296 10.538 10.886 0.2090 0.6833 -0.0684 23426TIP3 OH226851 7.708 8.098 8.506 -0.0060 -0.1665 0.0136 23426TIP3 H126852 7.622 8.085 8.466 0.3275 -0.5952 -0.5937 23426TIP3 H226853 7.755 8.016 8.489 0.2583 -0.2398 1.0290 23427TIP3 OH226854 0.689 2.228 1.190 -0.1354 -0.2495 0.5775 23427TIP3 H126855 0.647 2.142 1.183 1.0112 -0.7070 -1.4008 23427TIP3 H226856 0.781 2.212 1.168 -0.2484 1.7351 -1.7697 23428TIP3 OH226857 10.140 0.526 0.471 0.2885 0.0465 -0.4538 23428TIP3 H126858 10.089 0.502 0.548 0.4059 2.1706 0.3405 23428TIP3 H226859 10.216 0.572 0.505 -0.0675 1.7852 -1.8389 23429TIP3 OH226860 8.526 8.574 4.184 -0.0665 0.4373 -0.5734 23429TIP3 H126861 8.593 8.560 4.118 -0.0784 0.7171 -0.6461 23429TIP3 H226862 8.465 8.501 4.172 0.6508 -0.2741 0.0357 23430TIP3 OH226863 3.061 1.319 8.707 -0.0773 0.2052 0.0855 23430TIP3 H126864 3.034 1.410 8.701 -1.1369 -0.1638 -0.9012 23430TIP3 H226865 3.129 1.319 8.775 -1.1697 1.4657 1.2299 23431TIP3 OH226866 10.841 7.443 8.931 0.3962 -0.4701 -0.0205 23431TIP3 H126867 10.794 7.526 8.941 -0.6230 -1.2982 3.5586 23431TIP3 H226868 10.923 7.467 8.886 -1.1271 1.8747 -1.7969 23432TIP3 OH226869 0.250 9.846 8.883 0.0417 0.2146 -0.5121 23432TIP3 H126870 0.304 9.800 8.819 0.0686 0.4927 -0.6911 23432TIP3 H226871 0.299 9.927 8.902 0.7236 -0.4878 0.8880 23433TIP3 OH226872 10.127 5.829 11.831 0.4895 0.1135 0.9909 23433TIP3 H126873 10.097 5.812 11.920 -0.6642 1.2145 0.8343 23433TIP3 H226874 10.136 5.924 11.825 1.6396 -0.0105 0.2535 23434TIP3 OH226875 0.391 1.570 2.367 0.8563 -0.6344 0.2721 23434TIP3 H126876 0.420 1.627 2.438 2.1380 -1.2666 0.2878 23434TIP3 H226877 0.377 1.629 2.293 -0.2613 0.0001 0.9663 23435TIP3 OH226878 9.132 6.800 8.161 -0.0923 0.2431 0.3281 23435TIP3 H126879 9.109 6.881 8.117 -0.4027 -0.1477 -0.2358 23435TIP3 H226880 9.227 6.795 8.155 0.2753 2.0024 2.8982 23436TIP3 OH226881 11.064 0.971 10.559 -0.2973 0.1043 0.2534 23436TIP3 H126882 11.078 1.035 10.628 -0.1915 -0.9415 1.2243 23436TIP3 H226883 11.151 0.947 10.528 -0.3340 0.3912 -0.0770 23437TIP3 OH226884 9.984 3.542 0.197 -0.4205 -0.3887 -0.1408 23437TIP3 H126885 9.947 3.454 0.201 0.3234 -0.8005 -1.7257 23437TIP3 H226886 10.063 3.537 0.251 -0.3780 -0.6922 -0.2276 23438TIP3 OH226887 1.186 8.659 1.453 -0.0619 0.0819 -0.0059 23438TIP3 H126888 1.259 8.680 1.511 0.1729 -0.8204 0.0369 23438TIP3 H226889 1.108 8.684 1.502 0.2095 4.2605 -1.2910 23439TIP3 OH226890 3.810 6.731 10.162 0.4264 0.1174 0.3406 23439TIP3 H126891 3.836 6.673 10.233 0.4705 -1.7335 -1.1222 23439TIP3 H226892 3.786 6.813 10.206 0.3191 -0.9880 2.4794 23440TIP3 OH226893 0.916 3.103 11.724 -0.4870 0.8145 -0.6311 23440TIP3 H126894 0.883 3.064 11.805 -0.9732 0.0089 -1.2029 23440TIP3 H226895 0.876 3.190 11.721 0.0163 1.0977 0.2826 23441TIP3 OH226896 6.953 8.385 4.807 -0.0008 0.6322 -0.2453 23441TIP3 H126897 7.038 8.422 4.785 0.2210 0.1441 -0.2277 23441TIP3 H226898 6.973 8.308 4.860 -0.4482 0.4521 -0.3289 23442TIP3 OH226899 8.716 6.067 1.392 -0.2313 -0.4486 -0.2116 23442TIP3 H126900 8.720 6.125 1.469 -1.4599 0.9250 -1.1397 23442TIP3 H226901 8.808 6.053 1.368 0.1720 -0.8039 1.4156 23443TIP3 OH226902 8.601 11.555 0.852 0.2286 0.0701 0.3812 23443TIP3 H126903 8.596 11.645 0.821 1.2739 -0.0232 -0.0761 23443TIP3 H226904 8.601 11.563 0.948 0.1402 0.5397 0.3464 23444TIP3 OH226905 4.247 11.618 4.502 -0.0021 -0.1589 -0.1844 23444TIP3 H126906 4.173 11.566 4.533 -0.3185 -0.0389 -0.7142 23444TIP3 H226907 4.236 11.620 4.407 0.6226 -0.0434 -0.2564 23445TIP3 OH226908 6.121 3.910 2.414 -0.2941 0.5586 -0.2030 23445TIP3 H126909 6.149 3.956 2.335 -2.2232 0.4260 -1.0301 23445TIP3 H226910 6.039 3.868 2.389 1.2313 -3.2708 0.5123 23446TIP3 OH226911 4.449 9.375 0.140 -0.3040 0.4083 -0.0531 23446TIP3 H126912 4.356 9.394 0.129 -0.2682 1.4460 1.2284 23446TIP3 H226913 4.457 9.282 0.117 -1.3775 0.6584 -1.6061 23447TIP3 OH226914 0.650 11.618 1.295 0.6922 0.5020 0.0572 23447TIP3 H126915 0.590 11.603 1.369 -1.1562 -1.3404 -1.6892 23447TIP3 H226916 0.605 11.682 1.241 0.2414 -0.8500 -1.2382 23448TIP3 OH226917 8.548 9.885 12.331 -0.2851 -0.4764 -0.6347 23448TIP3 H126918 8.522 9.968 12.370 0.8084 -0.1910 -0.4739 23448TIP3 H226919 8.466 9.847 12.298 -1.1444 -0.3420 1.1817 23449TIP3 OH226920 11.880 0.543 11.559 -0.3355 0.6424 -0.4237 23449TIP3 H126921 11.888 0.634 11.529 -0.2729 1.2800 1.4110 23449TIP3 H226922 11.969 0.520 11.586 -0.8740 1.0956 1.9033 23450TIP3 OH226923 1.111 11.109 12.758 0.6935 0.2402 -0.4066 23450TIP3 H126924 1.128 11.152 12.842 -0.3760 0.9240 -0.5213 23450TIP3 H226925 1.151 11.168 12.694 -0.1535 0.7125 -0.5100 23451TIP3 OH226926 6.814 6.579 2.526 0.4300 -0.1954 -0.4027 23451TIP3 H126927 6.741 6.620 2.481 0.9931 0.4051 -0.7885 23451TIP3 H226928 6.855 6.650 2.575 0.8676 -0.4854 -0.3432 23452TIP3 OH226929 3.937 2.622 9.029 0.0261 -0.3301 0.5885 23452TIP3 H126930 3.992 2.544 9.044 1.3223 0.0619 -1.6996 23452TIP3 H226931 3.876 2.595 8.961 -1.0125 0.0264 1.3538 23453TIP3 OH226932 4.000 4.995 9.880 -0.3908 -0.0465 -0.1818 23453TIP3 H126933 3.984 5.083 9.847 0.2433 -0.4317 -1.5935 23453TIP3 H226934 3.938 4.940 9.832 0.4657 -0.6074 -0.6700 23454TIP3 OH226935 4.337 9.523 3.153 0.3307 -0.2563 -0.2431 23454TIP3 H126936 4.302 9.607 3.125 -0.7615 -0.5468 0.1882 23454TIP3 H226937 4.429 9.526 3.129 -0.4212 -0.4027 -3.7110 23455TIP3 OH226938 10.583 7.512 3.971 -0.0980 0.3004 -0.0307 23455TIP3 H126939 10.640 7.478 4.040 1.5213 -0.6411 -1.7349 23455TIP3 H226940 10.576 7.606 3.990 0.4950 0.1128 1.2628 23456TIP3 OH226941 1.111 4.205 8.874 0.4193 0.0566 0.1100 23456TIP3 H126942 1.109 4.209 8.970 -1.7690 -1.2752 0.2030 23456TIP3 H226943 1.038 4.261 8.848 0.5217 -0.2031 -0.7369 23457TIP3 OH226944 1.174 7.862 9.399 0.1117 0.2479 0.0153 23457TIP3 H126945 1.207 7.899 9.317 0.8217 2.0914 1.0735 23457TIP3 H226946 1.081 7.885 9.400 0.2656 0.8873 0.0593 23458TIP3 OH226947 2.687 1.795 3.530 0.5893 -0.1420 -0.0436 23458TIP3 H126948 2.666 1.776 3.439 1.1137 -1.2751 0.0636 23458TIP3 H226949 2.754 1.862 3.526 -1.4140 1.9822 -0.4258 23459TIP3 OH226950 0.992 3.590 3.540 -0.2730 -0.4558 -0.1674 23459TIP3 H126951 1.077 3.546 3.543 1.6062 2.8870 0.8456 23459TIP3 H226952 1.013 3.679 3.513 -3.6373 0.2595 -0.7862 23460TIP3 OH226953 11.636 7.101 12.976 0.0635 -0.5185 0.1524 23460TIP3 H126954 11.571 7.137 12.915 0.5445 0.8024 0.3763 23460TIP3 H226955 11.696 7.051 12.921 -0.2287 -0.3921 -0.2828 23461TIP3 OH226956 5.875 1.985 12.676 -0.1300 -0.0094 0.0646 23461TIP3 H126957 5.841 2.064 12.633 -2.0732 0.0297 1.5334 23461TIP3 H226958 5.854 1.914 12.616 1.3009 0.4815 -1.0987 23462TIP3 OH226959 0.436 0.007 4.459 0.0665 0.2838 -0.1397 23462TIP3 H126960 0.464 -0.027 4.544 1.6608 -1.5164 -1.2793 23462TIP3 H226961 0.345 0.033 4.472 -0.3897 -1.8189 1.6286 23463TIP3 OH226962 4.014 5.763 2.144 -0.0047 0.0308 0.4086 23463TIP3 H126963 4.000 5.856 2.129 -1.2625 -0.0524 0.8891 23463TIP3 H226964 4.057 5.732 2.065 -0.1540 0.9002 -0.0306 23464TIP3 OH226965 11.913 4.671 12.619 0.6763 0.7430 -0.1138 23464TIP3 H126966 11.837 4.715 12.659 -0.0956 0.6347 -1.4070 23464TIP3 H226967 11.917 4.586 12.664 0.5062 1.0517 0.5013 23465TIP3 OH226968 1.367 3.710 9.070 0.4702 -0.2805 0.2636 23465TIP3 H126969 1.342 3.782 9.012 -0.2869 -1.4043 -0.8726 23465TIP3 H226970 1.426 3.657 9.016 2.1471 0.2004 1.5574 23466TIP3 OH226971 10.349 10.014 8.871 -1.1857 -0.2417 0.0310 23466TIP3 H126972 10.422 9.982 8.819 0.0988 -2.3523 2.8737 23466TIP3 H226973 10.311 10.084 8.818 2.3827 0.4356 -1.9535 23467TIP3 OH226974 9.359 6.195 2.063 -0.8930 -0.0483 -0.0502 23467TIP3 H126975 9.305 6.159 1.992 -3.4785 2.5290 0.4665 23467TIP3 H226976 9.297 6.224 2.129 1.1825 2.1830 1.0621 23468TIP3 OH226977 8.422 8.229 2.731 -0.3727 -0.8938 0.0628 23468TIP3 H126978 8.505 8.199 2.694 -0.6210 -0.6266 -0.7384 23468TIP3 H226979 8.355 8.186 2.678 -0.7404 -0.5137 0.2136 23469TIP3 OH226980 8.511 7.381 8.275 0.2851 -0.1391 0.5680 23469TIP3 H126981 8.502 7.477 8.274 0.5670 -0.1122 -0.5651 23469TIP3 H226982 8.467 7.353 8.194 1.2089 -0.8710 0.3139 23470TIP3 OH226983 5.525 8.559 8.271 0.0487 -0.0710 -0.0862 23470TIP3 H126984 5.519 8.618 8.346 0.1710 -0.0073 -0.1262 23470TIP3 H226985 5.517 8.617 8.195 1.2672 0.0469 -0.1504 23471TIP3 OH226986 5.154 5.416 2.996 0.1969 -0.3725 0.2433 23471TIP3 H126987 5.211 5.491 3.013 -0.1526 -0.3741 1.5323 23471TIP3 H226988 5.178 5.388 2.908 2.4951 -0.6006 0.8521 23472TIP3 OH226989 0.188 9.006 8.387 0.0006 -0.1156 -0.2219 23472TIP3 H126990 0.251 8.944 8.350 -0.5913 -1.7364 1.3128 23472TIP3 H226991 0.225 9.030 8.472 -0.9792 -0.3612 0.2892 23473TIP3 OH226992 0.380 5.627 11.573 0.2049 0.2579 -0.8780 23473TIP3 H126993 0.454 5.617 11.632 -0.3476 -3.3400 -0.5234 23473TIP3 H226994 0.419 5.642 11.487 1.4067 -1.3199 -0.6513 23474TIP3 OH226995 3.885 3.060 0.465 -0.7908 0.1193 -0.1077 23474TIP3 H126996 3.830 2.986 0.489 0.1093 -1.1981 -1.9297 23474TIP3 H226997 3.883 3.117 0.542 -1.8335 -1.5775 1.1828 23475TIP3 OH226998 9.677 8.964 1.606 -0.2585 0.6559 -0.6931 23475TIP3 H126999 9.681 8.952 1.511 -0.0254 1.3375 -0.7768 23475TIP3 H227000 9.694 8.877 1.642 -0.1934 0.4237 -1.2754 23476TIP3 OH227001 8.765 4.427 9.925 0.0356 -0.3306 -0.2339 23476TIP3 H127002 8.783 4.383 10.009 -0.1360 -0.4489 -0.2592 23476TIP3 H227003 8.793 4.518 9.939 -0.8021 -0.1395 0.2338 23477TIP3 OH227004 9.643 3.626 4.329 0.1028 -0.0895 -0.1431 23477TIP3 H127005 9.625 3.684 4.403 2.3284 -0.2598 0.5861 23477TIP3 H227006 9.605 3.672 4.253 -1.1668 0.6379 0.8893 23478TIP3 OH227007 1.350 8.868 8.325 0.1664 -0.4150 0.3646 23478TIP3 H127008 1.376 8.950 8.367 0.3615 -0.8647 1.1467 23478TIP3 H227009 1.344 8.889 8.232 0.0275 0.5310 0.5820 23479TIP3 OH227010 4.409 8.444 8.261 -1.2296 -0.1777 0.1466 23479TIP3 H127011 4.325 8.480 8.233 -1.0227 -0.0450 -0.3149 23479TIP3 H227012 4.432 8.380 8.194 -1.1040 -0.4293 0.4275 23480TIP3 OH227013 5.831 10.130 10.689 0.0183 0.4973 -0.4994 23480TIP3 H127014 5.797 10.203 10.741 -1.7775 -0.4355 -0.2815 23480TIP3 H227015 5.780 10.054 10.718 0.5693 -0.4881 -2.0033 23481TIP3 OH227016 6.095 5.613 2.091 0.7066 -0.6804 0.6104 23481TIP3 H127017 6.017 5.642 2.045 0.0216 -0.2966 1.9572 23481TIP3 H227018 6.129 5.692 2.134 0.3934 -1.2854 2.0542 23482TIP3 OH227019 4.054 0.018 1.094 -0.8384 0.4648 -0.4586 23482TIP3 H127020 4.064 0.070 1.014 0.3640 -1.2243 -1.4896 23482TIP3 H227021 4.093 0.071 1.163 0.4951 0.8857 -1.5011 23483TIP3 OH227022 7.070 7.860 11.024 -0.3778 0.4878 -0.3476 23483TIP3 H127023 6.991 7.889 11.070 0.1015 -0.3830 1.0755 23483TIP3 H227024 7.051 7.771 10.997 1.0944 -0.8852 2.6353 23484TIP3 OH227025 9.799 2.765 11.207 0.1371 -0.0738 -0.5382 23484TIP3 H127026 9.765 2.762 11.296 1.0766 0.8177 -0.1335 23484TIP3 H227027 9.827 2.676 11.189 -0.2646 -0.3070 -0.0303 23485TIP3 OH227028 2.476 5.444 9.284 -0.0790 0.1069 -0.2489 23485TIP3 H127029 2.485 5.525 9.235 0.3148 0.9385 1.1240 23485TIP3 H227030 2.411 5.393 9.236 -1.2934 1.7791 -0.4656 23486TIP3 OH227031 0.554 9.581 8.910 -0.2308 0.1762 0.2909 23486TIP3 H127032 0.588 9.497 8.881 -1.1767 -0.3657 0.7194 23486TIP3 H227033 0.633 9.634 8.927 0.3601 -0.1736 -1.1988 23487TIP3 OH227034 9.555 5.119 4.301 -0.0136 -0.1756 -0.1433 23487TIP3 H127035 9.647 5.126 4.327 -0.4114 0.0036 1.3453 23487TIP3 H227036 9.542 5.026 4.282 -0.1494 -0.7466 2.3595 23488TIP3 OH227037 0.531 8.915 8.359 -0.1858 -0.5249 0.0857 23488TIP3 H127038 0.493 8.827 8.358 -0.0714 -0.5918 1.0930 23488TIP3 H227039 0.479 8.964 8.423 0.6289 -0.2662 0.5701 23489TIP3 OH227040 9.253 2.018 10.794 0.0259 -0.3333 0.2367 23489TIP3 H127041 9.248 1.959 10.719 -0.0678 -1.6905 1.2655 23489TIP3 H227042 9.347 2.031 10.808 0.1031 -1.2790 0.7448 23490TIP3 OH227043 2.099 5.257 9.250 -0.0703 -0.3209 -0.0589 23490TIP3 H127044 2.100 5.173 9.295 -1.5572 -0.8153 -0.8823 23490TIP3 H227045 2.097 5.235 9.157 -2.9922 0.5260 -0.2764 23491TIP3 OH227046 0.648 6.790 12.491 -0.5004 -0.2823 -0.0101 23491TIP3 H127047 0.639 6.801 12.586 0.7293 -1.7977 0.3219 23491TIP3 H227048 0.707 6.861 12.465 0.2487 -0.6672 0.5978 23492TIP3 OH227049 11.281 4.091 11.384 0.0680 -0.2349 -0.7381 23492TIP3 H127050 11.334 4.092 11.464 -0.1320 0.6923 -0.6080 23492TIP3 H227051 11.342 4.120 11.316 0.7052 -2.5634 -1.2586 23493TIP3 OH227052 0.963 1.300 8.773 -0.4374 0.1537 -0.2567 23493TIP3 H127053 0.884 1.274 8.725 -0.0651 -2.5024 0.3840 23493TIP3 H227054 0.930 1.340 8.853 -1.3344 -2.7270 0.9731 23494TIP3 OH227055 6.133 0.475 9.702 -0.1000 0.6575 0.2893 23494TIP3 H127056 6.114 0.427 9.783 1.5523 -0.7317 -0.0776 23494TIP3 H227057 6.061 0.453 9.644 1.1514 -2.5323 -0.2940 23495TIP3 OH227058 10.689 1.002 2.136 -0.2639 0.2090 -0.4710 23495TIP3 H127059 10.610 1.004 2.191 0.4977 -0.0814 0.6693 23495TIP3 H227060 10.683 1.082 2.084 -0.2853 1.2984 1.1183 23496TIP3 OH227061 2.477 2.163 9.634 0.9065 0.2418 0.9637 23496TIP3 H127062 2.564 2.182 9.598 0.4904 -0.3212 -0.4151 23496TIP3 H227063 2.447 2.087 9.584 -0.6221 0.7839 1.0174 23497TIP3 OH227064 3.891 9.724 12.264 0.4817 -0.2336 0.1965 23497TIP3 H127065 3.828 9.651 12.261 1.0101 -0.7546 1.1887 23497TIP3 H227066 3.977 9.681 12.258 0.7813 0.3599 0.2138 23498TIP3 OH227067 6.125 4.962 9.642 1.0313 -0.1003 0.7994 23498TIP3 H127068 6.205 4.924 9.678 0.9556 0.5328 1.6636 23498TIP3 H227069 6.066 4.887 9.631 1.7399 -0.5760 0.1313 23499TIP3 OH227070 1.233 4.225 1.674 0.7308 0.1097 0.2673 23499TIP3 H127071 1.256 4.172 1.750 1.4335 -0.3729 -0.2642 23499TIP3 H227072 1.306 4.214 1.614 -0.7829 -1.3602 -1.4404 23500TIP3 OH227073 5.927 7.647 1.463 0.0311 -0.6319 0.3381 23500TIP3 H127074 5.911 7.711 1.393 0.0525 -1.9791 -0.9367 23500TIP3 H227075 5.842 7.633 1.503 0.4875 2.5658 2.8564 23501TIP3 OH227076 2.813 11.786 12.603 0.1851 0.2368 0.0779 23501TIP3 H127077 2.814 11.691 12.613 -0.4681 0.3197 0.9580 23501TIP3 H227078 2.730 11.805 12.559 1.0693 0.2735 -1.6730 23502TIP3 OH227079 2.481 3.718 1.490 -0.1295 -0.2871 -0.1395 23502TIP3 H127080 2.516 3.694 1.576 -2.0519 -0.8428 0.5375 23502TIP3 H227081 2.555 3.708 1.431 1.1113 -0.4029 1.3552 23503TIP3 OH227082 2.439 3.020 0.226 -0.0049 -0.4791 0.9477 23503TIP3 H127083 2.360 2.995 0.274 -0.1531 -1.7006 0.1081 23503TIP3 H227084 2.452 2.949 0.163 1.5288 -0.0798 0.7901 23504TIP3 OH227085 5.832 8.339 2.084 -0.5267 0.0604 0.3480 23504TIP3 H127086 5.874 8.258 2.055 -0.9084 0.7638 -2.4582 23504TIP3 H227087 5.744 8.313 2.110 -1.2650 -0.2764 -2.2425 23505TIP3 OH227088 6.503 9.410 1.399 0.3442 -0.0775 0.1055 23505TIP3 H127089 6.508 9.356 1.478 3.6761 1.0900 0.8472 23505TIP3 H227090 6.534 9.352 1.329 2.5984 0.3602 0.6659 23506TIP3 OH227091 9.261 1.843 0.869 -0.3077 0.4762 0.3590 23506TIP3 H127092 9.245 1.937 0.862 0.2977 0.7172 1.8283 23506TIP3 H227093 9.173 1.805 0.876 -0.6245 0.7661 -1.6395 23507TIP3 OH227094 3.857 5.979 0.601 0.4332 -0.0662 0.0233 23507TIP3 H127095 3.884 5.928 0.677 0.5214 0.9297 0.6879 23507TIP3 H227096 3.770 6.012 0.625 0.4980 0.3213 -0.2643 23508TIP3 OH227097 9.379 11.034 10.926 0.2799 -0.4261 0.1218 23508TIP3 H127098 9.382 10.948 10.969 -0.8201 0.7822 2.8005 23508TIP3 H227099 9.401 11.096 10.995 0.9092 1.5059 -1.7183 23509TIP3 OH227100 3.554 7.312 0.533 0.3897 -0.2903 -0.2175 23509TIP3 H127101 3.497 7.296 0.608 -1.2707 -1.9309 -1.7389 23509TIP3 H227102 3.541 7.405 0.512 0.0094 -0.0981 0.8220 23510TIP3 OH227103 5.194 4.181 1.480 -0.0033 0.5567 0.3092 23510TIP3 H127104 5.143 4.111 1.440 0.4695 -0.2205 1.0474 23510TIP3 H227105 5.282 4.169 1.444 -0.0659 1.1987 -0.0817 23511TIP3 OH227106 9.724 11.292 4.482 -0.5361 -0.0793 -0.2777 23511TIP3 H127107 9.815 11.262 4.480 -0.2620 0.7461 -1.8387 23511TIP3 H227108 9.672 11.213 4.469 0.1277 -0.1332 -3.0822 23512TIP3 OH227109 0.060 10.495 10.274 0.0934 0.0976 0.0484 23512TIP3 H127110 0.038 10.562 10.340 0.5721 0.9392 -0.6254 23512TIP3 H227111 0.015 10.416 10.304 -2.9297 1.4222 -0.6174 23513TIP3 OH227112 1.370 6.744 8.428 -0.1716 -0.1663 0.6825 23513TIP3 H127113 1.296 6.773 8.482 0.3888 0.3422 1.1788 23513TIP3 H227114 1.369 6.648 8.436 0.4823 -0.0602 2.3811 23514TIP3 OH227115 1.759 6.169 1.510 -0.1793 0.7090 0.3296 23514TIP3 H127116 1.722 6.100 1.454 0.6810 -0.2263 0.8809 23514TIP3 H227117 1.845 6.187 1.471 0.1881 0.4555 1.0125 23515TIP3 OH227118 9.522 1.538 1.975 -0.2586 0.1733 0.3713 23515TIP3 H127119 9.442 1.529 2.028 -0.1326 0.7819 0.6732 23515TIP3 H227120 9.566 1.615 2.011 -0.9000 1.5402 -1.5485 23516TIP3 OH227121 5.900 7.573 2.012 -0.2953 -0.0224 -0.1131 23516TIP3 H127122 5.818 7.545 1.971 0.2345 0.2264 -1.4058 23516TIP3 H227123 5.928 7.497 2.064 -0.4237 -0.7953 -1.1438 23517TIP3 OH227124 7.400 6.855 9.216 -0.8547 0.1709 0.5523 23517TIP3 H127125 7.453 6.858 9.136 0.1447 0.4229 1.2097 23517TIP3 H227126 7.342 6.930 9.209 -1.0353 -0.0172 -0.1010 23518TIP3 OH227127 6.561 1.778 8.597 -0.0980 0.2114 0.6243 23518TIP3 H127128 6.600 1.691 8.597 -1.3201 -0.3631 0.9165 23518TIP3 H227129 6.634 1.838 8.612 0.9259 -0.6648 -0.6709 23519TIP3 OH227130 9.733 2.917 4.696 0.2240 0.0753 0.5522 23519TIP3 H127131 9.772 2.982 4.755 0.2627 0.9989 -0.4717 23519TIP3 H227132 9.643 2.907 4.726 0.6090 -0.4616 1.5857 23520TIP3 OH227133 5.153 2.988 1.018 -0.7569 -0.1438 0.1998 23520TIP3 H127134 5.170 3.064 1.074 0.1804 1.1815 -1.7539 23520TIP3 H227135 5.066 2.958 1.044 -0.9869 1.3442 1.2961 23521TIP3 OH227136 0.277 10.749 4.335 0.1696 0.4688 -0.3267 23521TIP3 H127137 0.253 10.834 4.371 -0.4729 0.8336 -1.5690 23521TIP3 H227138 0.307 10.698 4.411 -2.0135 0.8674 0.8770 23522TIP3 OH227139 5.014 8.898 12.062 0.4470 0.1905 -0.2376 23522TIP3 H127140 4.979 8.874 12.148 1.1925 -0.6683 -0.1527 23522TIP3 H227141 4.954 8.856 12.000 0.6611 -0.3233 -0.1079 23523TIP3 OH227142 3.642 8.338 4.176 0.3693 0.4989 0.4001 23523TIP3 H127143 3.645 8.302 4.087 -0.5908 4.0179 -1.2295 23523TIP3 H227144 3.734 8.350 4.199 0.6380 -0.6244 -0.0240 23524TIP3 OH227145 2.055 7.605 9.974 0.2172 0.3151 0.1909 23524TIP3 H127146 2.077 7.687 10.018 0.9867 0.2819 -0.1186 23524TIP3 H227147 2.066 7.624 9.881 -1.9412 0.5525 -0.0662 23525TIP3 OH227148 8.649 8.932 4.673 -0.3262 -0.3917 -0.5532 23525TIP3 H127149 8.603 8.992 4.614 0.7737 1.4624 0.3635 23525TIP3 H227150 8.701 8.990 4.729 2.1692 -2.2939 -0.7387 23526TIP3 OH227151 11.135 0.888 4.967 0.5350 0.0095 -0.3610 23526TIP3 H127152 11.157 0.895 5.060 1.2773 -0.5018 -0.4917 23526TIP3 H227153 11.147 0.796 4.946 1.2295 0.2678 -1.1677 23527TIP3 OH227154 10.914 4.536 10.965 0.8325 0.7382 -0.1037 23527TIP3 H127155 10.943 4.606 11.024 -2.9845 2.1405 0.4236 23527TIP3 H227156 10.926 4.573 10.878 -0.1274 1.6898 0.1374 23528TIP3 OH227157 3.396 0.228 1.914 0.0308 -0.3891 -0.4082 23528TIP3 H127158 3.454 0.294 1.876 -0.4502 -0.2766 -0.9473 23528TIP3 H227159 3.440 0.145 1.898 0.0837 -0.2966 -0.7356 23529TIP3 OH227160 1.716 3.182 8.206 -0.3451 -0.7438 -0.2059 23529TIP3 H127161 1.648 3.184 8.272 -1.0189 0.2106 -0.9110 23529TIP3 H227162 1.791 3.143 8.250 -0.9116 -0.5175 0.9867 23530TIP3 OH227163 0.683 3.982 3.288 0.5630 0.4047 -0.1813 23530TIP3 H127164 0.706 3.912 3.349 -1.1768 0.9109 1.1397 23530TIP3 H227165 0.602 3.954 3.247 1.6351 0.1473 -2.2244 23531TIP3 OH227166 6.319 5.500 9.247 0.0590 -0.1012 0.5846 23531TIP3 H127167 6.397 5.556 9.253 -2.2148 3.6203 -0.8216 23531TIP3 H227168 6.255 5.542 9.305 -1.7134 -1.4126 -0.3377 23532TIP3 OH227169 7.351 0.532 0.643 0.0092 -0.5239 -0.0115 23532TIP3 H127170 7.441 0.499 0.654 0.0375 -1.0283 -1.4426 23532TIP3 H227171 7.353 0.619 0.681 0.9316 -0.7765 0.5732 23533TIP3 OH227172 9.087 2.076 9.511 0.6757 0.0692 -0.0440 23533TIP3 H127173 9.108 1.983 9.498 0.6960 0.0347 0.2200 23533TIP3 H227174 8.991 2.079 9.508 0.7060 0.2435 -1.3607 23534TIP3 OH227175 4.509 0.239 2.111 0.1309 -1.1177 -0.2362 23534TIP3 H127176 4.426 0.220 2.155 0.2493 -0.7764 0.1432 23534TIP3 H227177 4.566 0.273 2.181 0.6611 -1.5609 -0.4450 23535TIP3 OH227178 9.203 2.585 8.418 0.0386 0.2909 -0.7693 23535TIP3 H127179 9.181 2.613 8.330 -0.7522 0.4585 -0.5240 23535TIP3 H227180 9.129 2.532 8.447 -0.5076 1.6175 0.4047 23536TIP3 OH227181 5.581 4.803 4.093 0.3474 0.0021 0.3993 23536TIP3 H127182 5.670 4.834 4.074 -0.7099 3.2117 -0.0043 23536TIP3 H227183 5.524 4.867 4.050 -2.2001 -2.0324 0.5206 23537TIP3 OH227184 6.098 8.824 2.055 0.3158 0.0678 0.5317 23537TIP3 H127185 6.089 8.729 2.060 1.4467 -0.2334 -1.6788 23537TIP3 H227186 6.147 8.839 1.974 -1.1868 2.6121 -0.0417 23538TIP3 OH227187 1.956 0.050 9.591 0.3697 -0.2534 0.2584 23538TIP3 H127188 1.883 0.017 9.642 0.6227 0.0757 0.8375 23538TIP3 H227189 1.949 0.004 9.507 -0.2445 -0.5404 0.4615 23539TIP3 OH227190 7.685 1.190 1.100 0.3909 0.0230 0.5841 23539TIP3 H127191 7.706 1.251 1.171 1.5306 0.8307 -0.4043 23539TIP3 H227192 7.712 1.104 1.133 1.3733 0.4571 0.9618 23540TIP3 OH227193 9.904 10.372 0.211 0.4017 0.1055 -0.4374 23540TIP3 H127194 9.855 10.419 0.280 0.7798 -1.3444 0.8844 23540TIP3 H227195 9.845 10.373 0.135 -2.4377 -2.6885 1.4444 23541TIP3 OH227196 4.159 4.653 1.984 0.6689 0.5489 -0.5000 23541TIP3 H127197 4.234 4.634 2.040 -0.5745 -0.5079 0.8711 23541TIP3 H227198 4.174 4.602 1.905 0.4158 -1.3356 0.6164 23542TIP3 OH227199 4.269 11.458 0.171 0.4746 -0.7756 -0.2439 23542TIP3 H127200 4.262 11.377 0.119 0.8209 -0.3631 -0.9422 23542TIP3 H227201 4.285 11.427 0.260 -0.5354 -1.5070 -0.2891 23543TIP3 OH227202 1.623 10.391 11.433 -0.4565 0.0640 -0.5319 23543TIP3 H127203 1.578 10.415 11.514 -0.8451 -0.0999 -0.6987 23543TIP3 H227204 1.676 10.468 11.411 3.5056 -1.4475 2.4543 23544TIP3 OH227205 8.426 9.821 0.149 0.1084 -0.0562 0.3653 23544TIP3 H127206 8.519 9.801 0.161 0.2699 0.9291 0.8682 23544TIP3 H227207 8.425 9.903 0.100 -0.5447 -1.5392 -2.2617 23545TIP3 OH227208 10.822 11.505 9.758 -0.2155 0.5141 0.1894 23545TIP3 H127209 10.808 11.431 9.816 2.1725 0.3399 0.6714 23545TIP3 H227210 10.911 11.492 9.724 -0.8873 1.5241 -2.1900 23546TIP3 OH227211 1.828 7.215 9.741 -0.5601 0.1122 0.5856 23546TIP3 H127212 1.753 7.209 9.683 -1.0293 -1.7804 1.2988 23546TIP3 H227213 1.893 7.155 9.704 0.1103 0.7578 0.6782 23547TIP3 OH227214 0.362 0.391 0.492 -0.1490 -0.6876 0.2287 23547TIP3 H127215 0.295 0.424 0.552 -2.3234 -1.6803 -1.5156 23547TIP3 H227216 0.348 0.297 0.490 0.1348 -0.7209 -1.4904 23548TIP3 OH227217 5.634 10.376 0.597 0.0431 0.3645 0.0255 23548TIP3 H127218 5.579 10.452 0.579 -1.3364 -0.7295 -0.5630 23548TIP3 H227219 5.644 10.333 0.512 -1.7732 -1.7478 0.7848 23549TIP3 OH227220 4.406 4.765 12.834 0.1227 -0.3170 -0.2494 23549TIP3 H127221 4.388 4.847 12.880 1.3352 0.8025 -1.7159 23549TIP3 H227222 4.424 4.702 12.904 -2.0550 0.2867 0.9681 23550TIP3 OH227223 4.041 4.393 9.916 0.1592 0.2285 -0.1392 23550TIP3 H127224 3.958 4.439 9.926 0.3365 0.3564 0.8117 23550TIP3 H227225 4.108 4.457 9.939 0.3278 -1.0722 3.8310 23551TIP3 OH227226 3.192 1.539 2.034 0.1664 0.0702 -0.4664 23551TIP3 H127227 3.105 1.565 2.004 0.3835 -0.9298 -2.1464 23551TIP3 H227228 3.175 1.491 2.115 -0.4223 3.1947 1.4267 23552TIP3 OH227229 5.745 5.856 12.258 -0.1093 0.2537 -0.5771 23552TIP3 H127230 5.818 5.875 12.316 0.1396 -0.3361 -0.6908 23552TIP3 H227231 5.714 5.770 12.285 -2.1861 1.3721 0.9343 23553TIP3 OH227232 0.899 9.880 1.977 -0.1905 -0.6233 -0.0562 23553TIP3 H127233 0.985 9.887 2.019 0.4186 -0.6416 -1.2538 23553TIP3 H227234 0.918 9.857 1.886 -1.3810 0.8635 -0.7420 23554TIP3 OH227235 5.385 7.202 11.226 0.6778 0.1720 -0.2156 23554TIP3 H127236 5.371 7.107 11.234 0.4185 0.2902 0.9334 23554TIP3 H227237 5.440 7.212 11.148 -0.6410 -0.7870 -1.3204 23555TIP3 OH227238 6.761 0.544 8.201 0.1084 -0.3092 0.4665 23555TIP3 H127239 6.688 0.604 8.189 2.9689 3.5859 0.5218 23555TIP3 H227240 6.793 0.526 8.113 -0.1582 -1.0067 0.5070 23556TIP3 OH227241 0.993 10.197 12.708 0.3837 0.0021 -0.0751 23556TIP3 H127242 1.015 10.258 12.779 0.0396 2.9717 -2.2928 23556TIP3 H227243 1.078 10.173 12.670 0.4731 0.5046 -0.2134 23557TIP3 OH227244 8.524 5.421 9.500 0.0854 0.0728 -0.5497 23557TIP3 H127245 8.615 5.393 9.507 0.8923 2.4094 -0.9727 23557TIP3 H227246 8.482 5.385 9.579 1.4569 -0.6656 -0.1220 23558TIP3 OH227247 5.601 5.153 1.323 -0.5775 -0.0623 0.0268 23558TIP3 H127248 5.515 5.112 1.330 -1.1040 0.8391 -0.9087 23558TIP3 H227249 5.612 5.172 1.230 -1.0989 3.3113 0.5047 23559TIP3 OH227250 2.876 10.345 10.904 0.0332 -0.6070 -0.1550 23559TIP3 H127251 2.841 10.432 10.924 -0.1066 -0.6565 -0.1850 23559TIP3 H227252 2.943 10.360 10.838 -0.4972 -0.6058 -0.6966 23560TIP3 OH227253 3.009 11.207 1.315 -0.4545 0.1594 0.6708 23560TIP3 H127254 2.975 11.244 1.233 -0.1888 -0.1107 0.4361 23560TIP3 H227255 2.987 11.114 1.311 1.6987 -0.3649 -0.2435 23561TIP3 OH227256 3.886 7.200 3.202 0.3455 0.1127 0.1493 23561TIP3 H127257 3.898 7.291 3.176 -0.7199 -0.4669 -2.6927 23561TIP3 H227258 3.949 7.151 3.150 -1.1649 -1.0457 -0.6623 23562TIP3 OH227259 11.019 5.515 4.228 -0.2471 -0.0867 -0.2187 23562TIP3 H127260 11.062 5.576 4.288 2.0691 -0.3596 -1.4883 23562TIP3 H227261 11.020 5.559 4.144 -2.3219 -0.2184 -0.3459 23563TIP3 OH227262 8.650 2.848 12.077 0.2608 0.0033 0.0719 23563TIP3 H127263 8.616 2.875 11.992 0.7346 0.0816 -0.0972 23563TIP3 H227264 8.575 2.808 12.121 0.4554 -1.8500 -1.1513 23564TIP3 OH227265 4.738 0.297 2.268 -0.2904 0.1941 -0.7693 23564TIP3 H127266 4.817 0.346 2.291 -0.7599 0.9542 -0.7561 23564TIP3 H227267 4.771 0.221 2.220 0.5143 -0.0428 0.1306 23565TIP3 OH227268 9.389 11.792 3.757 0.1069 0.6136 -0.0031 23565TIP3 H127269 9.388 11.747 3.842 0.7789 -1.2105 -0.9112 23565TIP3 H227270 9.402 11.722 3.693 -0.6291 1.9184 -1.6484 23566TIP3 OH227271 11.664 9.411 1.192 -0.1009 0.2334 0.0066 23566TIP3 H127272 11.756 9.432 1.177 0.5015 -1.0546 1.5814 23566TIP3 H227273 11.653 9.322 1.160 -0.5743 0.0476 0.6607 23567TIP3 OH227274 9.609 2.993 9.893 0.4660 0.1290 0.5424 23567TIP3 H127275 9.669 2.992 9.968 -1.1168 1.1011 1.8998 23567TIP3 H227276 9.656 3.042 9.825 1.6608 -0.1589 1.1376 23568TIP3 OH227277 7.817 7.135 2.260 1.0098 -0.2193 -0.2918 23568TIP3 H127278 7.897 7.171 2.300 -0.0377 3.1177 -0.9425 23568TIP3 H227279 7.824 7.157 2.168 -0.8885 0.6082 -0.2707 23569TIP3 OH227280 6.100 9.635 12.434 -0.6057 -0.3686 -0.1952 23569TIP3 H127281 6.018 9.600 12.401 -1.2112 -0.2029 1.0691 23569TIP3 H227282 6.162 9.562 12.427 -1.0271 -0.7004 -0.5284 23570TIP3 OH227283 9.905 6.325 1.543 -0.2564 -0.0795 0.1565 23570TIP3 H127284 9.824 6.375 1.533 -0.5159 -0.4479 0.3812 23570TIP3 H227285 9.876 6.239 1.575 0.3114 0.1016 1.1776 23571TIP3 OH227286 2.762 6.614 11.749 0.0238 0.0910 -0.3114 23571TIP3 H127287 2.671 6.601 11.721 -0.7367 -0.4359 2.1171 23571TIP3 H227288 2.767 6.570 11.834 2.7215 -0.3507 -0.6094 23572TIP3 OH227289 4.171 7.605 0.580 -0.1007 0.6976 0.2461 23572TIP3 H127290 4.223 7.661 0.523 0.3098 0.7787 0.6934 23572TIP3 H227291 4.086 7.648 0.586 -1.0788 -0.6681 -2.4455 23573TIP3 OH227292 8.599 4.220 11.644 -0.8976 0.1138 0.2790 23573TIP3 H127293 8.554 4.147 11.687 -0.8425 0.2514 0.5707 23573TIP3 H227294 8.586 4.204 11.551 -0.7477 -0.3623 0.3329 23574TIP3 OH227295 1.561 7.559 10.227 -0.5162 0.1887 0.5747 23574TIP3 H127296 1.490 7.555 10.292 -1.4726 0.0054 -0.4559 23574TIP3 H227297 1.544 7.486 10.169 0.4498 0.2368 0.2177 23575TIP3 OH227298 3.304 11.817 10.119 0.4075 0.2146 -0.0879 23575TIP3 H127299 3.283 11.737 10.071 2.0409 0.3689 -1.1604 23575TIP3 H227300 3.302 11.886 10.053 1.3385 0.6654 0.3324 23576TIP3 OH227301 1.216 5.488 11.495 0.3202 -0.1326 0.1822 23576TIP3 H127302 1.253 5.568 11.532 1.7260 -0.4289 -0.4982 23576TIP3 H227303 1.174 5.445 11.568 -0.6651 1.3216 0.5209 23577TIP3 OH227304 0.135 10.840 3.033 0.2258 0.1370 0.1733 23577TIP3 H127305 0.150 10.874 3.121 -1.1602 -3.3898 1.9740 23577TIP3 H227306 0.204 10.880 2.979 -0.3885 4.3958 2.1497 23578TIP3 OH227307 1.933 1.176 3.322 -0.8439 0.4314 0.2930 23578TIP3 H127308 1.961 1.158 3.232 0.1956 0.1473 0.6695 23578TIP3 H227309 1.895 1.093 3.352 -2.0886 0.7917 -0.1849 23579TIP3 OH227310 8.811 11.139 0.961 0.0546 0.1576 -0.3222 23579TIP3 H127311 8.857 11.211 1.006 0.1412 -1.0241 1.5848 23579TIP3 H227312 8.756 11.183 0.897 1.2857 1.8322 -0.3181 23580TIP3 OH227313 9.757 4.566 0.770 0.1489 0.2896 -0.3282 23580TIP3 H127314 9.843 4.604 0.786 0.5412 -0.5602 -0.3826 23580TIP3 H227315 9.754 4.487 0.825 -1.0718 0.9566 0.6210 23581TIP3 OH227316 2.014 11.789 11.561 -0.1090 -0.5230 0.2005 23581TIP3 H127317 2.063 11.746 11.492 -0.4856 0.5021 -0.7408 23581TIP3 H227318 1.930 11.812 11.521 0.5033 2.1192 0.2391 23582TIP3 OH227319 7.221 9.845 1.646 -0.9176 0.2950 -0.5392 23582TIP3 H127320 7.266 9.929 1.637 -3.1821 1.7478 0.7236 23582TIP3 H227321 7.255 9.792 1.574 3.3929 0.8891 0.7309 23583TIP3 OH227322 5.926 6.764 8.738 -0.3641 -0.3581 0.3372 23583TIP3 H127323 5.927 6.737 8.646 1.2527 -1.5759 0.6693 23583TIP3 H227324 5.924 6.860 8.735 -1.3864 -0.3950 -0.9390 23584TIP3 OH227325 2.709 7.658 2.768 -0.0888 0.1683 0.6501 23584TIP3 H127326 2.747 7.719 2.831 1.0413 1.1734 -0.9152 23584TIP3 H227327 2.766 7.582 2.769 -0.1238 0.1471 0.9037 23585TIP3 OH227328 4.796 1.218 12.033 -0.7083 0.3101 0.3496 23585TIP3 H127329 4.731 1.274 11.990 -0.9502 -0.4067 -0.2493 23585TIP3 H227330 4.791 1.135 11.985 1.7385 0.7164 -0.7161 23586TIP3 OH227331 2.369 7.091 0.014 -0.3814 0.0385 -0.3895 23586TIP3 H127332 2.453 7.100 0.060 -0.3801 1.7284 -0.6568 23586TIP3 H227333 2.385 7.026 -0.054 0.0097 -1.4700 1.0893 23587TIP3 OH227334 3.572 5.708 10.270 0.5060 0.4284 0.1642 23587TIP3 H127335 3.520 5.730 10.192 0.0123 -0.1135 0.3295 23587TIP3 H227336 3.637 5.645 10.238 1.3110 1.3685 -0.1143 23588TIP3 OH227337 9.958 0.909 11.137 -0.2325 -0.1189 -0.3922 23588TIP3 H127338 9.965 0.922 11.042 3.1156 0.2680 -0.2011 23588TIP3 H227339 10.044 0.876 11.163 -0.6629 0.8990 2.6990 23589TIP3 OH227340 4.952 0.979 8.268 -0.1536 0.0009 0.1825 23589TIP3 H127341 4.882 1.043 8.284 0.2998 0.5960 -0.1794 23589TIP3 H227342 5.004 1.018 8.198 0.8099 -0.2239 0.7602 23590TIP3 OH227343 3.139 3.556 4.662 0.3590 -0.5121 0.2018 23590TIP3 H127344 3.097 3.555 4.576 1.2900 -0.0727 -0.2795 23590TIP3 H227345 3.191 3.636 4.661 0.1630 -0.3634 1.2901 23591TIP3 OH227346 4.845 4.014 0.113 -0.0883 -0.2074 0.4524 23591TIP3 H127347 4.782 4.012 0.041 0.4969 1.4451 -0.1384 23591TIP3 H227348 4.821 4.090 0.165 1.9923 1.0789 -0.3574 23592TIP3 OH227349 4.876 5.688 3.410 0.3786 0.0163 -0.4224 23592TIP3 H127350 4.881 5.783 3.420 1.2919 -0.1081 0.5670 23592TIP3 H227351 4.919 5.670 3.326 0.9523 0.4274 -0.2237 23593TIP3 OH227352 1.647 11.007 11.194 0.3436 0.6026 0.1086 23593TIP3 H127353 1.563 11.052 11.185 -0.1514 -0.4628 -0.8041 23593TIP3 H227354 1.664 11.005 11.288 -1.6084 -0.8742 0.4709 23594TIP3 OH227355 7.241 5.276 1.888 0.6101 0.5114 -0.0405 23594TIP3 H127356 7.227 5.207 1.823 0.0106 -0.0415 0.6548 23594TIP3 H227357 7.154 5.313 1.902 0.6235 0.1786 0.9346 23595TIP3 OH227358 9.848 11.287 1.690 0.0350 0.0318 -0.2696 23595TIP3 H127359 9.755 11.283 1.713 -0.1136 0.5578 -0.7560 23595TIP3 H227360 9.874 11.195 1.682 -0.8351 -0.1307 -1.6456 23596TIP3 OH227361 11.692 3.121 2.999 1.0862 0.6585 -0.4141 23596TIP3 H127362 11.695 3.049 2.936 1.4920 -0.3198 0.6662 23596TIP3 H227363 11.607 3.162 2.984 1.2074 0.4976 -1.6306 23597TIP3 OH227364 7.733 5.435 2.529 0.1649 0.0847 -0.2071 23597TIP3 H127365 7.770 5.493 2.463 0.5396 -0.0061 -0.0832 23597TIP3 H227366 7.809 5.399 2.575 0.0368 -1.6978 -1.2939 23598TIP3 OH227367 5.637 5.709 3.051 -0.2725 0.4653 0.1876 23598TIP3 H127368 5.659 5.655 2.975 -1.1122 0.3147 0.0460 23598TIP3 H227369 5.635 5.799 3.017 -0.3126 0.4339 0.1076 23599TIP3 OH227370 11.485 7.845 12.770 -0.3434 0.1717 -0.3383 23599TIP3 H127371 11.502 7.889 12.686 -0.2706 -0.5165 -0.6910 23599TIP3 H227372 11.477 7.917 12.833 -0.9506 0.7307 -1.0267 23600TIP3 OH227373 10.381 4.260 0.263 -0.5341 0.0104 -0.2819 23600TIP3 H127374 10.362 4.287 0.353 2.5538 -2.9463 1.5541 23600TIP3 H227375 10.438 4.328 0.229 1.3446 -0.5384 1.5399 23601TIP3 OH227376 4.514 8.730 3.887 0.2883 -0.0800 0.5014 23601TIP3 H127377 4.434 8.679 3.872 1.6156 -2.1781 0.0286 23601TIP3 H227378 4.484 8.810 3.929 -2.0103 -0.9931 0.7701 23602TIP3 OH227379 7.145 3.729 4.392 0.6723 -0.0762 -0.5357 23602TIP3 H127380 7.166 3.737 4.298 -2.7144 2.6147 -1.2202 23602TIP3 H227381 7.050 3.732 4.396 0.7200 1.4301 3.1305 23603TIP3 OH227382 11.373 9.422 10.620 -0.4476 -0.3633 0.1124 23603TIP3 H127383 11.397 9.495 10.677 0.8815 -0.6772 -0.0126 23603TIP3 H227384 11.418 9.346 10.657 -2.4700 -1.3229 0.7292 23604TIP3 OH227385 8.438 2.722 11.439 -0.0322 -0.3351 0.0198 23604TIP3 H127386 8.403 2.811 11.440 0.6164 -0.0719 -0.4229 23604TIP3 H227387 8.470 2.707 11.528 1.8469 0.6845 -0.4364 23605TIP3 OH227388 5.093 1.847 2.182 0.4349 -0.8107 0.5961 23605TIP3 H127389 5.092 1.942 2.197 -0.3891 -0.6206 -0.4751 23605TIP3 H227390 5.168 1.815 2.232 1.9423 0.6876 -0.5934 23606TIP3 OH227391 2.813 4.948 0.985 0.1691 0.3791 0.1353 23606TIP3 H127392 2.805 4.966 0.892 0.5914 2.0493 0.4029 23606TIP3 H227393 2.724 4.929 1.014 -0.3844 2.4576 -0.1141 23607TIP3 OH227394 2.573 4.354 12.947 0.5196 -0.8659 0.2588 23607TIP3 H127395 2.510 4.423 12.965 0.2760 -0.7309 -1.0037 23607TIP3 H227396 2.559 4.332 12.855 1.9345 -1.2118 0.0940 23608TIP3 OH227397 7.037 5.427 2.490 1.0763 -0.0269 -0.5857 23608TIP3 H127398 7.126 5.453 2.516 1.3724 -0.3743 -1.2442 23608TIP3 H227399 7.044 5.334 2.470 0.5534 -0.0613 -0.6211 23609TIP3 OH227400 1.177 10.114 3.757 0.4309 0.4022 -0.3665 23609TIP3 H127401 1.253 10.057 3.769 0.3781 0.5356 0.6867 23609TIP3 H227402 1.149 10.099 3.667 0.3606 -1.3264 -0.0833 23610TIP3 OH227403 9.250 2.783 8.649 -0.6292 -0.7271 -0.1627 23610TIP3 H127404 9.340 2.787 8.618 -0.6167 -0.5432 -0.1050 23610TIP3 H227405 9.197 2.776 8.570 -0.5159 -1.7407 -0.1639 23611TIP3 OH227406 10.181 4.205 3.118 -0.2093 -0.5333 -0.1129 23611TIP3 H127407 10.148 4.118 3.142 -1.5256 0.0441 0.2427 23611TIP3 H227408 10.274 4.190 3.099 0.0761 -1.6686 1.8901 23612TIP3 OH227409 9.901 9.325 1.079 -0.2425 -0.1120 0.1559 23612TIP3 H127410 9.947 9.360 1.155 -1.9830 0.0707 1.1876 23612TIP3 H227411 9.871 9.402 1.031 -0.3901 -0.2122 0.0865 23613TIP3 OH227412 11.663 5.251 0.560 -0.0934 0.3274 0.2713 23613TIP3 H127413 11.658 5.155 0.563 1.7265 0.1631 -0.7339 23613TIP3 H227414 11.612 5.275 0.483 0.0951 0.0934 0.0714 23614TIP3 OH227415 5.050 6.290 2.430 0.1964 0.5132 0.7766 23614TIP3 H127416 5.033 6.220 2.367 -3.2164 2.1981 -0.3802 23614TIP3 H227417 5.071 6.244 2.511 0.9302 -1.7574 -0.6089 23615TIP3 OH227418 9.280 3.968 0.909 -0.1481 -0.2932 -0.1679 23615TIP3 H127419 9.287 3.873 0.924 -1.0515 -0.4330 -0.5573 23615TIP3 H227420 9.282 4.006 0.997 1.2806 -0.5784 -0.0584 23616TIP3 OH227421 2.692 2.136 11.275 -0.1219 0.2014 0.8438 23616TIP3 H127422 2.706 2.209 11.335 2.0897 -1.1991 2.1812 23616TIP3 H227423 2.757 2.148 11.206 -0.1011 -0.1943 0.7887 23617TIP3 OH227424 5.055 5.327 10.007 0.0856 -0.0948 -0.1515 23617TIP3 H127425 4.999 5.282 9.944 -1.6612 -0.0325 1.2993 23617TIP3 H227426 5.102 5.257 10.051 -1.3950 -0.4415 0.9497 23618TIP3 OH227427 3.887 6.863 1.931 0.1707 -0.3525 0.7060 23618TIP3 H127428 3.829 6.910 1.871 0.8411 0.4848 0.7009 23618TIP3 H227429 3.869 6.901 2.017 0.7567 -0.0447 0.6943 23619TIP3 OH227430 3.288 3.781 4.717 0.1988 0.3231 0.0460 23619TIP3 H127431 3.258 3.823 4.637 -0.1473 -0.0490 -0.0213 23619TIP3 H227432 3.381 3.804 4.722 0.0071 1.1309 0.0386 23620TIP3 OH227433 11.582 10.262 3.890 0.0065 0.1571 -0.4920 23620TIP3 H127434 11.525 10.188 3.870 -1.2262 0.7488 0.6809 23620TIP3 H227435 11.542 10.304 3.967 2.0649 0.5636 0.4335 23621TIP3 OH227436 3.582 8.629 2.871 -0.1262 0.0041 0.0196 23621TIP3 H127437 3.558 8.597 2.784 -0.0891 1.5131 -0.5662 23621TIP3 H227438 3.541 8.567 2.931 -0.9947 -0.5005 -1.0491 23622TIP3 OH227439 2.683 2.690 0.278 -0.0856 -0.3964 -0.3636 23622TIP3 H127440 2.630 2.614 0.305 0.3762 -0.2428 1.0884 23622TIP3 H227441 2.646 2.716 0.194 -2.6663 -0.0053 0.7904 23623TIP3 OH227442 2.352 8.991 4.069 0.1799 0.8722 0.2072 23623TIP3 H127443 2.296 9.066 4.083 -2.1683 -1.0067 1.7126 23623TIP3 H227444 2.389 9.003 3.981 -1.1129 3.0954 -0.0730 23624TIP3 OH227445 11.269 5.575 2.184 0.2182 0.4608 0.2825 23624TIP3 H127446 11.324 5.640 2.227 -1.2109 0.9456 1.4468 23624TIP3 H227447 11.185 5.580 2.229 -0.1748 -1.6766 -0.0922 23625TIP3 OH227448 10.101 6.870 10.720 -0.8018 -0.0238 0.1611 23625TIP3 H127449 10.061 6.954 10.695 -0.5025 0.2131 0.4651 23625TIP3 H227450 10.195 6.884 10.709 -0.7288 -0.2158 0.5277 23626TIP3 OH227451 2.057 9.610 4.116 -0.3525 0.0383 0.5829 23626TIP3 H127452 2.032 9.567 4.198 -0.2822 1.0289 1.1302 23626TIP3 H227453 2.006 9.691 4.115 -0.6470 -0.1472 -0.5448 23627TIP3 OH227454 2.271 2.526 9.717 0.3970 0.4085 0.0011 23627TIP3 H127455 2.236 2.440 9.741 -0.8139 1.0061 0.4558 23627TIP3 H227456 2.351 2.507 9.668 -0.3251 -0.9988 -0.6743 23628TIP3 OH227457 5.122 4.190 12.099 0.4358 0.4569 -0.8800 23628TIP3 H127458 5.078 4.271 12.125 -0.5120 -1.4335 4.9244 23628TIP3 H227459 5.054 4.136 12.060 -0.1519 0.8379 -0.3999 23629TIP3 OH227460 1.192 2.155 3.300 -0.3896 0.0838 -0.1586 23629TIP3 H127461 1.283 2.124 3.301 -0.8677 -1.5382 -1.7898 23629TIP3 H227462 1.186 2.207 3.220 -1.1242 -0.6039 -0.5579 23630TIP3 OH227463 6.539 7.142 3.386 0.2340 -0.0585 -0.1456 23630TIP3 H127464 6.489 7.105 3.459 1.3010 1.4689 1.4497 23630TIP3 H227465 6.570 7.226 3.419 2.6599 -0.3143 -1.5670 23631TIP3 OH227466 2.305 4.389 0.629 -0.1494 -0.4510 0.2250 23631TIP3 H127467 2.350 4.346 0.556 -0.3366 -1.6124 0.7678 23631TIP3 H227468 2.255 4.318 0.671 0.0861 0.1520 1.5758 23632TIP3 OH227469 4.651 8.988 0.917 -0.2098 0.0885 0.4046 23632TIP3 H127470 4.604 9.036 0.985 -0.3325 0.5129 0.0261 23632TIP3 H227471 4.633 8.896 0.936 0.8096 0.1257 1.7009 23633TIP3 OH227472 10.495 6.786 0.172 -0.1018 0.0796 0.3605 23633TIP3 H127473 10.441 6.716 0.208 -1.5734 1.3421 0.7082 23633TIP3 H227474 10.513 6.843 0.247 -0.8608 1.2604 -0.3266 23634TIP3 OH227475 7.376 11.703 9.936 -0.5067 -0.1645 0.1264 23634TIP3 H127476 7.395 11.756 10.014 0.6341 -2.0085 1.1776 23634TIP3 H227477 7.452 11.716 9.880 -1.4934 1.4568 -0.9328 23635TIP3 OH227478 3.176 5.040 12.069 0.2497 -0.4786 -0.4208 23635TIP3 H127479 3.169 4.988 11.989 -2.4516 1.8525 -1.8698 23635TIP3 H227480 3.260 5.085 12.061 0.8706 -1.6703 -0.9596 23636TIP3 OH227481 0.454 11.356 9.961 0.0900 -0.6442 -0.0836 23636TIP3 H127482 0.479 11.448 9.947 0.9908 -1.0096 -0.9927 23636TIP3 H227483 0.373 11.346 9.910 -0.6504 -0.0829 0.9307 23637TIP3 OH227484 4.729 5.538 4.088 -0.6551 -0.5090 0.5357 23637TIP3 H127485 4.671 5.549 4.164 -1.8213 -0.6158 -0.3133 23637TIP3 H227486 4.810 5.582 4.114 -0.9772 -0.6709 1.8965 23638TIP3 OH227487 0.892 5.590 10.721 0.0952 0.1000 0.0705 23638TIP3 H127488 0.972 5.537 10.717 0.7929 1.1779 -2.1453 23638TIP3 H227489 0.918 5.669 10.768 0.8172 1.0821 -1.8686 23639TIP3 OH227490 3.259 6.994 9.753 0.0509 0.3119 0.1279 23639TIP3 H127491 3.261 7.032 9.666 1.2865 -0.6631 -0.2996 23639TIP3 H227492 3.189 6.929 9.750 -1.4966 1.8914 0.6093 23640TIP3 OH227493 2.117 9.006 11.195 0.5549 -0.1158 -0.4136 23640TIP3 H127494 2.034 9.038 11.159 1.2953 -0.2995 -2.4324 23640TIP3 H227495 2.096 8.920 11.230 -0.0452 -0.3624 -1.3292 23641TIP3 OH227496 2.313 2.102 2.372 -0.0684 -0.1162 -0.0465 23641TIP3 H127497 2.219 2.110 2.357 0.0421 1.2691 -0.1004 23641TIP3 H227498 2.336 2.017 2.334 -0.8939 0.5044 -2.0417 23642TIP3 OH227499 2.464 5.865 11.631 -0.2268 0.3245 1.1991 23642TIP3 H127500 2.435 5.834 11.717 1.1521 0.3222 1.6893 23642TIP3 H227501 2.384 5.872 11.579 -0.9504 -0.8212 2.1204 23643TIP3 OH227502 2.444 9.153 12.477 -0.1146 -0.2267 -0.0346 23643TIP3 H127503 2.374 9.158 12.542 0.4446 -0.6249 0.6133 23643TIP3 H227504 2.497 9.231 12.493 0.0757 -0.3732 0.0498 23644TIP3 OH227505 11.769 6.132 1.760 -0.2857 0.2996 -0.0671 23644TIP3 H127506 11.856 6.092 1.760 -1.1901 -1.8632 -0.8300 23644TIP3 H227507 11.712 6.064 1.797 -1.5596 1.9142 1.0491 23645TIP3 OH227508 0.140 7.910 8.289 0.0356 0.0321 -0.0859 23645TIP3 H127509 0.190 7.992 8.278 -1.4780 1.1639 1.0776 23645TIP3 H227510 0.061 7.924 8.237 1.3691 -2.2970 -3.0721 23646TIP3 OH227511 1.411 1.581 2.021 -0.1045 0.2302 0.5145 23646TIP3 H127512 1.426 1.669 2.054 -1.1354 0.8595 -0.6265 23646TIP3 H227513 1.434 1.524 2.094 2.1154 1.3395 0.7805 23647TIP3 OH227514 5.358 1.156 3.569 0.3397 -0.0864 -0.0171 23647TIP3 H127515 5.311 1.236 3.545 0.5489 -0.1885 -0.7786 23647TIP3 H227516 5.450 1.180 3.561 0.4035 -0.3211 0.0323 23648TIP3 OH227517 5.748 8.579 3.003 0.7459 0.3237 0.2933 23648TIP3 H127518 5.802 8.658 3.008 0.3438 0.6120 0.1488 23648TIP3 H227519 5.658 8.612 2.994 0.1910 -0.0903 3.4136 23649TIP3 OH227520 2.026 6.872 2.769 0.0949 -0.6256 -0.2813 23649TIP3 H127521 2.065 6.800 2.819 2.0351 0.2486 -0.4330 23649TIP3 H227522 1.944 6.891 2.814 0.7746 -1.2663 1.3018 23650TIP3 OH227523 4.661 1.173 9.328 -0.0124 -0.2173 -0.0880 23650TIP3 H127524 4.726 1.176 9.257 -1.0435 0.6507 -1.0436 23650TIP3 H227525 4.701 1.118 9.395 1.0901 -0.9103 -1.2612 23651TIP3 OH227526 0.953 0.720 12.445 -0.3908 0.5287 -0.3077 23651TIP3 H127527 1.024 0.769 12.486 -1.1422 1.0367 0.4010 23651TIP3 H227528 0.927 0.775 12.371 -0.9044 0.9743 0.1969 23652TIP3 OH227529 1.017 4.665 12.102 0.7852 0.1985 -0.2222 23652TIP3 H127530 0.937 4.612 12.099 -0.4054 1.8956 -0.3077 23652TIP3 H227531 1.079 4.612 12.151 0.8910 -2.7805 -3.1936 23653TIP3 OH227532 8.399 9.240 2.621 -0.2695 0.5591 -0.5085 23653TIP3 H127533 8.444 9.323 2.610 0.7186 -0.0584 -1.3135 23653TIP3 H227534 8.395 9.227 2.715 0.7906 0.8767 -0.4102 23654TIP3 OH227535 10.335 0.199 3.178 0.4619 0.4325 -0.7936 23654TIP3 H127536 10.300 0.279 3.139 2.0106 1.1335 -0.8599 23654TIP3 H227537 10.265 0.165 3.233 -0.7598 0.9994 -1.9471 23655TIP3 OH227538 10.837 2.410 2.422 0.4337 0.2452 0.6344 23655TIP3 H127539 10.859 2.503 2.419 -0.9576 0.5868 -1.0063 23655TIP3 H227540 10.871 2.375 2.339 1.0678 -0.7526 1.2995 23656TIP3 OH227541 6.152 3.108 2.246 -0.0567 0.3355 0.0622 23656TIP3 H127542 6.184 3.101 2.156 0.2835 1.4005 0.0775 23656TIP3 H227543 6.090 3.181 2.244 0.0106 0.4191 0.7021 23657TIP3 OH227544 11.509 1.755 8.719 -0.1239 0.4013 -0.3342 23657TIP3 H127545 11.418 1.783 8.705 -0.0282 0.5581 -0.6573 23657TIP3 H227546 11.511 1.663 8.692 -0.6787 -0.2540 1.6822 23658TIP3 OH227547 8.104 6.309 9.249 0.1052 0.4039 -0.3563 23658TIP3 H127548 8.199 6.313 9.238 0.0440 -0.0761 -1.1219 23658TIP3 H227549 8.087 6.221 9.281 -0.0892 0.4692 -0.2781 23659TIP3 OH227550 1.804 7.690 10.252 0.1790 0.8077 -0.1110 23659TIP3 H127551 1.850 7.606 10.251 1.8358 1.3822 4.2363 23659TIP3 H227552 1.713 7.668 10.232 0.4745 -2.1475 1.2756 23660TIP3 OH227553 4.226 4.177 0.387 -0.3481 0.4207 -0.6453 23660TIP3 H127554 4.178 4.229 0.323 0.1032 -0.6136 -1.8486 23660TIP3 H227555 4.251 4.241 0.455 -2.3524 1.2041 -0.5555 23661TIP3 OH227556 8.460 6.543 11.869 0.1444 0.7266 0.1650 23661TIP3 H127557 8.369 6.516 11.875 0.6626 -1.0147 1.0442 23661TIP3 H227558 8.503 6.473 11.819 1.3150 0.5537 1.3470 23662TIP3 OH227559 0.645 3.732 2.829 0.1214 -0.3861 0.4986 23662TIP3 H127560 0.685 3.679 2.761 -0.2953 1.1050 -0.9578 23662TIP3 H227561 0.559 3.693 2.843 -0.3449 0.1012 -0.8560 23663TIP3 OH227562 9.449 1.234 2.897 0.1177 -0.1181 0.8516 23663TIP3 H127563 9.377 1.173 2.877 -0.4985 0.6500 0.6885 23663TIP3 H227564 9.526 1.177 2.906 -0.6253 -1.0276 1.7244 23664TIP3 OH227565 6.181 1.097 4.088 0.5541 0.3034 0.3261 23664TIP3 H127566 6.256 1.063 4.136 -1.7831 -1.1183 3.3058 23664TIP3 H227567 6.110 1.036 4.108 -1.8272 2.4344 -0.9914 23665TIP3 OH227568 2.818 7.519 1.192 -0.1529 -0.0028 -0.1856 23665TIP3 H127569 2.779 7.568 1.265 1.0477 -1.2902 1.3989 23665TIP3 H227570 2.825 7.429 1.224 -0.6065 -0.8640 -2.3403 23666TIP3 OH227571 7.056 3.173 3.267 -0.3373 0.7153 -0.3872 23666TIP3 H127572 7.090 3.089 3.236 1.8827 0.4968 2.3164 23666TIP3 H227573 7.114 3.238 3.228 -0.0698 0.7355 0.0372 23667TIP3 OH227574 5.204 7.913 2.753 0.0832 -0.7055 -0.0905 23667TIP3 H127575 5.289 7.868 2.758 -0.5075 -1.7437 0.7979 23667TIP3 H227576 5.156 7.885 2.830 -0.3321 1.4882 0.5312 23668TIP3 OH227577 11.788 0.204 9.459 0.3001 0.2853 0.2212 23668TIP3 H127578 11.753 0.234 9.543 -0.3082 -1.4906 0.6532 23668TIP3 H227579 11.878 0.176 9.479 0.0384 -0.4754 0.3960 23669TIP3 OH227580 1.340 0.430 4.162 -0.0296 0.5806 0.1744 23669TIP3 H127581 1.361 0.497 4.096 0.0597 0.1412 -0.2464 23669TIP3 H227582 1.373 0.348 4.125 -1.4123 0.0540 0.0294 23670TIP3 OH227583 5.610 4.321 10.615 0.2011 0.4850 -0.0247 23670TIP3 H127584 5.555 4.356 10.686 -1.8845 -0.6675 -1.0096 23670TIP3 H227585 5.588 4.228 10.610 3.2310 -0.3697 0.3559 23671TIP3 OH227586 6.027 0.659 11.157 -0.1201 -0.2085 0.0263 23671TIP3 H127587 6.048 0.635 11.067 -1.2567 0.8592 -0.5368 23671TIP3 H227588 6.050 0.581 11.208 -0.8219 -1.3540 -1.3569 23672TIP3 OH227589 6.097 7.521 8.743 -0.3350 0.1771 0.7361 23672TIP3 H127590 6.105 7.612 8.715 -1.7224 -0.4215 -1.9364 23672TIP3 H227591 6.052 7.526 8.828 -2.5326 1.9946 -0.4141 23673TIP3 OH227592 9.470 6.802 1.946 -0.0965 -0.8251 0.1839 23673TIP3 H127593 9.519 6.853 1.881 -2.3560 0.1105 -0.9014 23673TIP3 H227594 9.479 6.853 2.027 -1.5112 0.8729 -0.6553 23674TIP3 OH227595 7.026 6.582 4.548 -0.1978 0.1588 -0.2746 23674TIP3 H127596 7.043 6.511 4.486 -0.2880 0.3305 -0.4963 23674TIP3 H227597 7.045 6.543 4.634 1.9145 0.5096 -0.5237 23675TIP3 OH227598 1.930 0.262 12.881 0.1431 0.2720 -0.2641 23675TIP3 H127599 2.022 0.261 12.855 0.1762 2.5110 -0.4241 23675TIP3 H227600 1.906 0.355 12.880 -2.2160 -0.2934 -0.5349 23676TIP3 OH227601 4.017 10.055 0.455 -0.1753 0.5441 0.6014 23676TIP3 H127602 3.945 10.105 0.493 -0.6630 0.2976 0.0194 23676TIP3 H227603 4.072 10.032 0.529 -0.3551 1.2878 0.9719 23677TIP3 OH227604 6.366 10.597 4.421 0.3024 0.2573 0.1068 23677TIP3 H127605 6.399 10.507 4.422 -0.9887 -0.2753 2.8139 23677TIP3 H227606 6.273 10.589 4.399 -0.0111 0.8259 1.1708 23678TIP3 OH227607 0.036 1.026 12.414 -0.8010 0.0967 -0.1580 23678TIP3 H127608 -0.015 0.980 12.481 0.1613 -2.6344 -1.1793 23678TIP3 H227609 0.027 0.972 12.336 1.0374 1.2723 -1.2562 23679TIP3 OH227610 9.599 4.150 12.173 -0.0503 0.0487 0.3265 23679TIP3 H127611 9.541 4.079 12.201 0.3685 -0.6248 -0.4495 23679TIP3 H227612 9.672 4.105 12.129 1.4757 0.8086 1.9702 23680TIP3 OH227613 6.308 2.756 3.593 0.0162 -0.0375 0.3165 23680TIP3 H127614 6.340 2.815 3.662 -3.6527 2.3276 0.3143 23680TIP3 H227615 6.271 2.815 3.527 1.5587 -2.2813 -2.8211 23681TIP3 OH227616 4.427 8.104 10.753 0.4603 -0.6554 0.0823 23681TIP3 H127617 4.460 8.045 10.821 0.4893 0.1935 0.8213 23681TIP3 H227618 4.486 8.090 10.679 1.0733 -0.8242 0.5958 23682TIP3 OH227619 0.829 5.049 9.683 0.0340 -0.0032 0.1087 23682TIP3 H127620 0.742 5.083 9.708 -0.1287 0.7808 -1.4423 23682TIP3 H227621 0.811 4.987 9.613 0.7583 0.4047 -0.4413 23683TIP3 OH227622 7.370 9.838 9.646 0.3432 -0.2259 -0.3999 23683TIP3 H127623 7.301 9.773 9.636 1.5609 -1.4332 -1.4392 23683TIP3 H227624 7.424 9.805 9.717 -0.6006 1.1910 1.0445 23684TIP3 OH227625 7.091 2.153 0.219 -0.1500 0.2831 0.4970 23684TIP3 H127626 7.138 2.229 0.255 -0.4107 0.0384 1.3892 23684TIP3 H227627 7.121 2.079 0.272 -0.6290 -0.0728 0.2758 23685TIP3 OH227628 8.003 10.336 0.430 -0.4787 -0.0136 -0.3860 23685TIP3 H127629 8.098 10.335 0.430 -0.3998 0.8633 1.8692 23685TIP3 H227630 7.978 10.249 0.399 1.0266 -0.1668 -1.2750 23686TIP3 OH227631 11.143 1.913 4.748 0.3025 0.6947 -0.7502 23686TIP3 H127632 11.190 1.833 4.723 -0.8959 0.0856 -1.1340 23686TIP3 H227633 11.211 1.980 4.756 1.2062 -0.1133 -1.4875 23687TIP3 OH227634 5.717 6.130 10.092 -0.0123 -0.8021 -0.5347 23687TIP3 H127635 5.729 6.044 10.052 -1.9749 -1.0043 -0.7472 23687TIP3 H227636 5.698 6.188 10.018 0.3132 -0.3816 -0.2906 23688TIP3 OH227637 9.018 7.940 4.074 -0.5125 -0.2084 0.3791 23688TIP3 H127638 8.969 7.891 4.008 1.8226 -1.7112 -0.3790 23688TIP3 H227639 9.077 7.996 4.024 1.0400 -1.0965 1.1167 23689TIP3 OH227640 1.676 0.572 1.298 0.0771 0.1171 0.0812 23689TIP3 H127641 1.711 0.575 1.209 0.0059 0.5214 0.0645 23689TIP3 H227642 1.753 0.573 1.355 0.1131 0.3061 0.0307 23690TIP3 OH227643 1.759 0.617 2.587 -0.3991 -0.1178 -0.3341 23690TIP3 H127644 1.706 0.566 2.648 0.5827 -1.5420 -0.6137 23690TIP3 H227645 1.739 0.581 2.501 -1.2080 1.3739 -0.8084 23691TIP3 OH227646 2.556 3.641 0.026 0.1467 -0.3941 -0.7223 23691TIP3 H127647 2.612 3.582 0.076 1.7077 0.1267 -1.7813 23691TIP3 H227648 2.617 3.703 -0.015 -1.3246 1.0386 -0.8295 23692TIP3 OH227649 1.424 11.683 1.012 -0.7397 -0.1241 0.1028 23692TIP3 H127650 1.504 11.664 0.963 -0.2056 2.1228 -0.0039 23692TIP3 H227651 1.353 11.669 0.949 -0.4255 -1.7248 0.0783 23693TIP3 OH227652 4.752 0.008 1.213 -0.3458 0.2388 0.2797 23693TIP3 H127653 4.712 -0.053 1.275 -1.4035 -0.0482 -0.6462 23693TIP3 H227654 4.712 0.092 1.232 -0.4820 0.2039 0.1441 23694TIP3 OH227655 7.661 8.223 0.584 -0.1949 -0.0340 -0.1327 23694TIP3 H127656 7.627 8.134 0.576 -1.5025 0.1984 2.0030 23694TIP3 H227657 7.584 8.279 0.573 0.1482 0.6931 0.9536 23695TIP3 OH227658 0.162 6.314 0.527 -0.3728 -0.5674 -0.2373 23695TIP3 H127659 0.178 6.309 0.433 -1.4578 0.4180 -0.4961 23695TIP3 H227660 0.240 6.357 0.563 0.0613 -0.9861 -0.6610 23696TIP3 OH227661 11.315 1.606 12.164 -0.1719 -0.2056 -0.0205 23696TIP3 H127662 11.287 1.526 12.209 1.3549 -0.4322 0.5915 23696TIP3 H227663 11.402 1.585 12.129 -0.1441 0.8867 -0.6604 23697TIP3 OH227664 5.598 5.413 2.090 0.1936 0.0324 0.0927 23697TIP3 H127665 5.576 5.504 2.108 -2.2922 0.1763 -2.9622 23697TIP3 H227666 5.522 5.363 2.119 1.1431 -1.0388 0.8711 23698TIP3 OH227667 5.440 5.276 9.845 -0.0219 -0.5040 -0.4602 23698TIP3 H127668 5.359 5.324 9.827 0.8937 2.2130 1.9395 23698TIP3 H227669 5.500 5.302 9.775 -0.5229 -0.7510 -0.9871 23699TIP3 OH227670 6.622 7.051 9.974 0.4833 -0.1372 0.8328 23699TIP3 H127671 6.641 7.139 10.007 -0.8274 0.6760 -0.4618 23699TIP3 H227672 6.527 7.043 9.978 0.5944 -1.6673 1.2938 23700TIP3 OH227673 7.561 5.069 10.547 0.2934 -0.1067 -0.3021 23700TIP3 H127674 7.530 4.978 10.547 -0.0465 0.0054 -1.2027 23700TIP3 H227675 7.542 5.101 10.459 -0.2245 1.0691 0.2299 23701TIP3 OH227676 10.180 7.176 9.752 -0.4654 -0.0398 0.5543 23701TIP3 H127677 10.233 7.236 9.805 -1.0940 0.0968 1.0328 23701TIP3 H227678 10.217 7.090 9.770 0.5447 0.2073 -0.2580 23702TIP3 OH227679 4.437 9.126 0.036 0.0975 0.1573 0.3097 23702TIP3 H127680 4.457 9.036 0.062 -3.6679 -2.0143 -3.1439 23702TIP3 H227681 4.495 9.142 -0.039 -0.0916 0.1205 0.1557 23703TIP3 OH227682 8.494 2.297 11.894 0.2543 -0.2661 -0.2885 23703TIP3 H127683 8.428 2.358 11.860 0.9344 1.6469 1.6481 23703TIP3 H227684 8.471 2.287 11.986 1.3712 -1.3729 -0.1130 23704TIP3 OH227685 8.911 9.227 3.687 0.0167 0.3215 -0.0278 23704TIP3 H127686 8.915 9.296 3.753 -0.3340 0.0135 0.3191 23704TIP3 H227687 8.848 9.164 3.722 -0.5775 0.4116 -0.8972 23705TIP3 OH227688 0.925 0.718 10.212 0.2535 -0.0842 0.0839 23705TIP3 H127689 0.963 0.798 10.246 0.4757 0.8171 -2.1071 23705TIP3 H227690 1.000 0.660 10.196 0.0251 -1.1730 2.5467 23706TIP3 OH227691 7.132 6.379 8.299 -0.5300 0.2790 -0.1125 23706TIP3 H127692 7.189 6.445 8.260 -0.2940 -0.1593 -0.5185 23706TIP3 H227693 7.047 6.391 8.256 -0.3107 -0.1055 -0.6723 23707TIP3 OH227694 1.312 1.848 12.830 -0.2709 0.5542 0.5875 23707TIP3 H127695 1.359 1.768 12.806 0.4165 1.2929 -0.6346 23707TIP3 H227696 1.229 1.817 12.867 0.3415 -0.7324 0.9285 23708TIP3 OH227697 7.775 3.191 10.670 0.0737 0.5758 0.1890 23708TIP3 H127698 7.823 3.256 10.619 -0.0163 0.4520 -0.0557 23708TIP3 H227699 7.822 3.109 10.653 -0.4806 0.3712 -0.3999 23709TIP3 OH227700 9.360 0.236 8.718 0.5248 -0.2224 0.0296 23709TIP3 H127701 9.322 0.198 8.797 -0.7829 0.9001 -0.0267 23709TIP3 H227702 9.327 0.181 8.647 -1.3576 0.9236 -0.0503 23710TIP3 OH227703 10.274 5.931 3.133 0.6480 0.5773 1.0264 23710TIP3 H127704 10.330 6.007 3.150 0.4793 1.1436 -0.7117 23710TIP3 H227705 10.331 5.870 3.087 -0.2602 1.5190 -1.5712 23711TIP3 OH227706 5.121 8.197 1.333 -0.9405 -0.2330 -0.2538 23711TIP3 H127707 5.179 8.160 1.266 0.9117 2.0650 -0.0469 23711TIP3 H227708 5.118 8.131 1.402 2.2810 -0.1203 0.1516 23712TIP3 OH227709 11.401 0.566 0.076 0.0044 -0.5718 -0.1694 23712TIP3 H127710 11.395 0.639 0.137 0.9556 -1.2019 0.6986 23712TIP3 H227711 11.310 0.539 0.062 -0.1898 -1.1457 1.8783 23713TIP3 OH227712 5.945 3.093 11.282 -0.2851 0.3967 -0.9333 23713TIP3 H127713 5.906 3.048 11.207 -0.1766 -0.4268 -0.5105 23713TIP3 H227714 5.968 3.022 11.343 -0.4102 1.0535 -0.1076 23714TIP3 OH227715 6.729 5.136 11.791 0.0628 0.1249 -0.5189 23714TIP3 H127716 6.698 5.199 11.856 2.2331 -0.0336 0.7812 23714TIP3 H227717 6.747 5.188 11.714 -0.4570 0.6919 -0.2638 23715TIP3 OH227718 4.526 4.672 2.588 -0.3097 0.0910 -0.0191 23715TIP3 H127719 4.521 4.695 2.496 0.9633 -0.3016 -0.2088 23715TIP3 H227720 4.619 4.679 2.610 -0.1816 -2.3684 0.5263 23716TIP3 OH227721 0.268 6.903 0.338 -0.1904 0.0140 -0.3077 23716TIP3 H127722 0.208 6.947 0.278 -0.6077 -1.0682 -0.7185 23716TIP3 H227723 0.218 6.827 0.370 0.5340 -0.2240 0.2922 23717TIP3 OH227724 9.125 7.026 2.960 0.3258 -0.4014 -0.4054 23717TIP3 H127725 9.184 7.097 2.935 0.5768 -0.3481 0.3279 23717TIP3 H227726 9.039 7.053 2.927 0.6745 -0.4118 -1.3542 23718TIP3 OH227727 10.911 6.280 10.884 -0.1693 0.2425 0.5759 23718TIP3 H127728 10.952 6.365 10.868 -0.9885 0.4538 -0.5734 23718TIP3 H227729 10.981 6.225 10.919 0.2059 1.5769 2.0421 23719TIP3 OH227730 1.564 10.923 10.904 -0.2718 0.2503 0.0066 23719TIP3 H127731 1.482 10.964 10.932 -0.4452 -0.3573 0.4171 23719TIP3 H227732 1.574 10.848 10.963 0.7878 0.5540 0.2337 23720TIP3 OH227733 1.450 9.626 8.666 0.1511 0.0977 -0.0867 23720TIP3 H127734 1.472 9.667 8.582 -1.9682 -0.7081 -1.1012 23720TIP3 H227735 1.488 9.539 8.662 -1.3364 -0.5471 -0.9678 23721TIP3 OH227736 4.391 4.288 1.449 -0.0328 0.4238 0.6821 23721TIP3 H127737 4.320 4.250 1.399 0.6141 -0.7323 0.6206 23721TIP3 H227738 4.370 4.268 1.540 0.2297 0.0375 0.6606 23722TIP3 OH227739 3.896 11.566 3.602 0.0057 -0.2286 0.4990 23722TIP3 H127740 3.808 11.530 3.618 -0.3998 -0.0650 -1.1610 23722TIP3 H227741 3.910 11.627 3.674 -1.6685 0.4627 0.2980 23723TIP3 OH227742 10.280 10.022 4.294 -1.1545 -0.2881 -1.2536 23723TIP3 H127743 10.262 10.004 4.202 0.2589 -0.3484 -1.5394 23723TIP3 H227744 10.294 9.935 4.333 -1.1097 -0.2263 -1.1303 23724TIP3 OH227745 9.886 2.512 2.232 -0.0047 -0.4615 0.4680 23724TIP3 H127746 9.900 2.577 2.301 2.7522 1.4241 -1.6841 23724TIP3 H227747 9.804 2.539 2.191 0.2222 0.6364 0.6982 23725TIP3 OH227748 2.100 5.202 8.471 0.6174 0.1045 -0.8804 23725TIP3 H127749 2.010 5.233 8.472 0.3365 -0.6817 0.0901 23725TIP3 H227750 2.126 5.204 8.379 -0.1809 0.9225 -1.0947 23726TIP3 OH227751 1.071 0.465 1.926 0.1910 -0.2118 0.2243 23726TIP3 H127752 1.025 0.391 1.888 0.7877 -0.2820 -0.3702 23726TIP3 H227753 1.143 0.426 1.975 -0.1815 -0.0827 0.9031 23727TIP3 OH227754 7.838 3.130 3.758 -0.4347 0.1699 0.8090 23727TIP3 H127755 7.795 3.203 3.801 0.6185 1.2066 0.1720 23727TIP3 H227756 7.786 3.054 3.781 -1.9919 1.2197 0.8977 23728TIP3 OH227757 0.806 1.345 10.671 -0.0541 -0.6131 -0.5265 23728TIP3 H127758 0.784 1.269 10.725 1.1651 -0.9637 -0.4861 23728TIP3 H227759 0.744 1.342 10.598 -0.8879 -0.8660 0.1804 23729TIP3 OH227760 3.691 11.849 1.586 -0.3232 0.1486 -0.2555 23729TIP3 H127761 3.683 11.755 1.601 1.7206 0.3068 2.6754 23729TIP3 H227762 3.738 11.856 1.504 1.0041 -1.4991 0.2930 23730TIP3 OH227763 8.561 8.591 5.073 0.1127 0.0476 -0.3136 23730TIP3 H127764 8.636 8.586 5.132 -0.6655 -0.0047 0.7072 23730TIP3 H227765 8.591 8.642 4.999 0.4686 2.0958 1.1637 23731TIP3 OH227766 10.655 2.224 12.230 0.2435 0.2979 -0.9065 23731TIP3 H127767 10.670 2.207 12.323 1.8338 0.3361 -1.1241 23731TIP3 H227768 10.580 2.283 12.227 -0.1443 -0.1155 0.3195 23732TIP3 OH227769 7.995 4.122 10.486 -0.4764 0.2704 0.1682 23732TIP3 H127770 7.935 4.047 10.485 -1.1214 0.7798 -0.1563 23732TIP3 H227771 7.977 4.168 10.404 -0.0448 0.7459 0.3361 23733TIP3 OH227772 2.511 0.776 9.166 0.0291 -0.6044 -0.4884 23733TIP3 H127773 2.454 0.779 9.243 1.4596 -0.5168 0.6109 23733TIP3 H227774 2.549 0.688 9.167 0.8681 -0.2503 -0.4741 23734TIP3 OH227775 5.520 2.174 12.617 0.1323 0.3032 0.0206 23734TIP3 H127776 5.588 2.195 12.553 -0.3213 1.9730 0.0273 23734TIP3 H227777 5.462 2.250 12.616 -1.3843 -0.7921 0.4859 23735TIP3 OH227778 3.938 11.658 4.733 0.1126 0.4865 0.2724 23735TIP3 H127779 3.866 11.609 4.773 -0.6891 0.9288 -0.5861 23735TIP3 H227780 3.975 11.597 4.669 0.3115 0.3659 0.4999 23736TIP3 OH227781 1.953 11.384 12.223 -0.0296 0.3738 -0.5236 23736TIP3 H127782 1.939 11.320 12.154 0.0804 0.7853 -0.9382 23736TIP3 H227783 1.895 11.357 12.294 0.0756 -0.2227 -0.6608 23737TIP3 OH227784 2.717 2.080 0.934 -0.2397 0.1034 -0.1583 23737TIP3 H127785 2.718 2.172 0.910 0.4833 0.5996 1.6345 23737TIP3 H227786 2.668 2.038 0.863 -1.7587 2.0449 -0.3512 23738TIP3 OH227787 10.826 9.579 10.413 -0.0800 0.4151 0.0713 23738TIP3 H127788 10.751 9.587 10.471 0.4955 2.1138 0.6434 23738TIP3 H227789 10.797 9.521 10.343 -0.3807 -2.8330 2.6744 23739TIP3 OH227790 2.837 1.420 11.285 0.1302 0.1179 -0.1077 23739TIP3 H127791 2.844 1.462 11.370 0.9461 2.2216 -1.1296 23739TIP3 H227792 2.927 1.395 11.263 -0.2850 -1.9014 0.2965 23740TIP3 OH227793 8.959 10.528 11.073 -0.9645 0.5693 0.2250 23740TIP3 H127794 8.879 10.487 11.039 -0.9738 0.8634 -0.1074 23740TIP3 H227795 9.023 10.516 11.003 -0.8175 0.6603 0.3440 23741TIP3 OH227796 11.129 3.338 0.648 0.5885 0.5667 -0.2782 23741TIP3 H127797 11.152 3.248 0.628 1.2241 0.7671 -0.4948 23741TIP3 H227798 11.174 3.357 0.730 0.3578 0.6442 -0.1707 23742TIP3 OH227799 6.406 6.925 0.127 -0.6980 0.6049 -0.6665 23742TIP3 H127800 6.436 6.865 0.059 0.4449 0.0201 0.3275 23742TIP3 H227801 6.316 6.896 0.145 -0.8386 0.4511 -1.5640 23743TIP3 OH227802 9.111 10.918 3.844 0.0399 0.4853 -0.0750 23743TIP3 H127803 9.120 10.986 3.911 -0.8948 1.3124 -0.7495 23743TIP3 H227804 9.036 10.946 3.791 -0.2492 -0.9748 -0.5030 23744TIP3 OH227805 5.175 0.329 1.872 0.4366 -0.1087 0.0529 23744TIP3 H127806 5.196 0.274 1.797 0.0401 0.5205 -0.5280 23744TIP3 H227807 5.238 0.400 1.868 -0.4320 0.6531 -0.4803 23745TIP3 OH227808 3.519 2.272 1.670 0.4560 -0.3053 0.5952 23745TIP3 H127809 3.436 2.318 1.658 -0.0692 -0.7015 2.3690 23745TIP3 H227810 3.522 2.252 1.763 2.5710 -0.2930 0.5847 23746TIP3 OH227811 1.455 9.486 12.948 0.2084 0.8475 0.5004 23746TIP3 H127812 1.366 9.517 12.959 -0.2183 -0.0755 -0.2182 23746TIP3 H227813 1.481 9.519 12.862 -0.6298 -1.5584 -0.7635 23747TIP3 OH227814 4.900 10.831 12.239 -0.0925 0.3515 -0.2964 23747TIP3 H127815 4.812 10.820 12.277 -1.1233 0.9061 -2.3554 23747TIP3 H227816 4.954 10.766 12.284 -1.7707 -0.6481 0.3653 23748TIP3 OH227817 4.122 9.708 2.826 -0.0710 0.0454 0.5409 23748TIP3 H127818 4.148 9.653 2.752 -2.6849 -0.7742 0.1030 23748TIP3 H227819 4.168 9.670 2.901 1.7827 0.2233 -0.4462 23749TIP3 OH227820 5.253 10.190 2.038 0.5789 -0.1302 -0.7338 23749TIP3 H127821 5.332 10.160 1.993 0.8321 -2.1893 0.9188 23749TIP3 H227822 5.281 10.267 2.088 1.2837 -0.2312 -0.9647 23750TIP3 OH227823 10.442 2.386 11.419 0.8477 0.0328 0.3804 23750TIP3 H127824 10.515 2.429 11.464 1.1367 0.4391 -0.4570 23750TIP3 H227825 10.370 2.449 11.425 0.1904 -0.8024 2.1532 23751TIP3 OH227826 4.896 8.893 3.060 0.0161 -0.0720 -0.1492 23751TIP3 H127827 4.936 8.806 3.053 -1.7626 -0.8304 -2.6045 23751TIP3 H227828 4.873 8.916 2.969 0.3089 2.9449 0.4278 23752TIP3 OH227829 8.576 9.502 11.235 -0.4708 0.4076 0.2514 23752TIP3 H127830 8.569 9.597 11.246 0.6213 0.4233 1.0271 23752TIP3 H227831 8.641 9.490 11.165 1.1558 0.2713 1.6943 23753TIP3 OH227832 6.213 10.177 11.549 -0.1573 0.3731 0.4772 23753TIP3 H127833 6.174 10.264 11.556 -0.5818 0.3811 -1.4120 23753TIP3 H227834 6.139 10.119 11.531 0.4769 0.2839 -2.4285 23754TIP3 OH227835 6.952 7.161 0.956 -0.2099 0.0712 -0.3018 23754TIP3 H127836 6.956 7.224 0.884 -0.8656 0.0674 -0.3460 23754TIP3 H227837 7.015 7.093 0.933 -1.2490 -0.5300 -1.4525 23755TIP3 OH227838 5.614 11.282 0.163 -1.0623 0.1685 -0.5329 23755TIP3 H127839 5.607 11.302 0.069 -1.2723 -1.0969 -0.8052 23755TIP3 H227840 5.706 11.260 0.176 -0.7017 1.8148 -0.1111 23756TIP3 OH227841 2.432 11.319 4.167 0.4585 0.0809 0.2732 23756TIP3 H127842 2.337 11.329 4.167 0.5461 1.2437 -0.8527 23756TIP3 H227843 2.464 11.399 4.126 1.8328 -0.9335 -0.7572 23757TIP3 OH227844 5.436 9.725 12.740 0.4236 -0.4869 -0.7803 23757TIP3 H127845 5.341 9.731 12.737 0.4783 0.3545 -3.4312 23757TIP3 H227846 5.454 9.637 12.774 -1.3249 -1.1709 -1.5379 23758TIP3 OH227847 9.348 5.985 3.587 0.2827 0.2965 0.1902 23758TIP3 H127848 9.402 5.999 3.664 -0.6673 0.4874 0.8411 23758TIP3 H227849 9.268 5.944 3.621 -0.1184 0.3162 -0.6988 23759TIP3 OH227850 6.934 1.170 10.222 -0.7711 -0.7759 -0.6487 23759TIP3 H127851 6.901 1.090 10.262 0.5229 -0.8953 0.2239 23759TIP3 H227852 6.946 1.148 10.129 0.7401 -1.9965 -0.1896 23760TIP3 OH227853 6.597 11.548 11.734 0.3552 0.2045 0.0240 23760TIP3 H127854 6.543 11.619 11.770 0.7978 0.3764 0.3594 23760TIP3 H227855 6.544 11.469 11.746 0.2571 0.3427 0.5311 23761TIP3 OH227856 9.570 11.624 8.366 0.0522 -0.2158 0.4950 23761TIP3 H127857 9.492 11.678 8.367 0.7920 0.8864 1.6170 23761TIP3 H227858 9.539 11.537 8.339 -1.8677 -0.2583 2.4919 23762TIP3 OH227859 2.285 1.826 12.036 0.6803 -0.0313 0.4873 23762TIP3 H127860 2.280 1.885 12.110 -0.5144 1.1035 -0.4438 23762TIP3 H227861 2.356 1.765 12.057 0.6943 0.5791 2.2968 23763TIP3 OH227862 5.151 8.360 12.894 0.6288 -0.2706 0.1859 23763TIP3 H127863 5.128 8.405 12.813 1.4946 -0.0919 0.0343 23763TIP3 H227864 5.069 8.320 12.923 -0.3795 2.0964 0.8006 23764TIP3 OH227865 9.480 7.702 10.215 -0.2402 -0.0616 -0.2643 23764TIP3 H127866 9.510 7.645 10.145 1.3418 -0.6472 0.8341 23764TIP3 H227867 9.532 7.782 10.205 -2.0672 1.0371 -1.4726 23765TIP3 OH227868 4.722 0.551 9.769 -0.5263 -0.2266 0.2027 23765TIP3 H127869 4.666 0.491 9.818 -0.4961 -0.1768 0.2987 23765TIP3 H227870 4.689 0.638 9.791 -0.8836 -0.2270 -0.3172 23766TIP3 OH227871 6.369 1.272 3.444 -0.0092 0.2663 -0.0030 23766TIP3 H127872 6.420 1.333 3.391 -0.9274 -0.0486 -1.2758 23766TIP3 H227873 6.395 1.291 3.534 1.0670 1.2774 -0.5107 23767TIP3 OH227874 9.063 10.148 12.253 0.1437 -0.3255 -0.1902 23767TIP3 H127875 9.052 10.137 12.158 0.2302 1.1100 -0.3958 23767TIP3 H227876 8.974 10.164 12.286 0.2848 0.7259 -0.2793 23768TIP3 OH227877 5.937 4.762 9.230 0.2491 -0.2338 -0.0491 23768TIP3 H127878 5.923 4.837 9.171 0.0627 -1.2261 -1.3211 23768TIP3 H227879 6.017 4.784 9.278 -1.2971 2.0084 1.6602 23769TIP3 OH227880 7.524 3.129 2.535 -0.1999 0.4062 0.0516 23769TIP3 H127881 7.505 3.107 2.626 -1.9411 -0.1825 -0.4197 23769TIP3 H227882 7.438 3.135 2.493 0.5603 0.8663 -1.5144 23770TIP3 OH227883 0.807 8.477 1.952 0.2152 0.3215 0.5717 23770TIP3 H127884 0.804 8.564 1.911 0.1468 -0.0932 -0.3425 23770TIP3 H227885 0.718 8.461 1.982 -0.2812 -0.2524 -1.0871 23771TIP3 OH227886 2.057 7.654 0.650 0.7286 0.0501 0.3151 23771TIP3 H127887 2.020 7.566 0.641 0.2726 0.3114 -0.3732 23771TIP3 H227888 1.990 7.713 0.615 1.2801 0.6215 0.2006 23772TIP3 OH227889 5.793 10.084 4.595 -0.1360 -0.4476 0.4723 23772TIP3 H127890 5.704 10.081 4.561 0.2069 -2.7721 -0.3511 23772TIP3 H227891 5.811 9.995 4.625 1.1421 0.4807 2.7531 23773TIP3 OH227892 10.150 8.261 3.381 0.1546 0.4874 0.1296 23773TIP3 H127893 10.125 8.326 3.447 0.8144 -0.4187 1.2977 23773TIP3 H227894 10.239 8.235 3.405 -0.1060 -0.8641 -0.2852 23774TIP3 OH227895 1.523 11.501 11.322 -0.0391 -0.0853 -0.1618 23774TIP3 H127896 1.559 11.543 11.401 -0.4987 -1.5927 0.8955 23774TIP3 H227897 1.429 11.519 11.326 0.1896 1.6678 -1.5619 23775TIP3 OH227898 10.565 10.960 2.043 -0.2537 0.0504 0.3243 23775TIP3 H127899 10.494 10.903 2.014 -0.0639 0.1804 -0.4027 23775TIP3 H227900 10.636 10.945 1.981 -0.3857 1.4497 -0.2008 23776TIP3 OH227901 0.952 9.581 12.318 -0.3273 -0.4265 -0.6998 23776TIP3 H127902 0.921 9.631 12.394 -2.3340 -1.8465 -0.4976 23776TIP3 H227903 0.927 9.635 12.242 2.9229 1.6785 -0.4748 23777TIP3 OH227904 1.685 3.727 9.867 0.2856 -0.3479 0.3470 23777TIP3 H127905 1.703 3.657 9.804 1.3672 0.5801 -0.4154 23777TIP3 H227906 1.693 3.808 9.816 0.9084 0.4167 1.6113 23778TIP3 OH227907 7.016 6.300 11.345 -0.3365 0.1511 0.4029 23778TIP3 H127908 6.983 6.265 11.428 -0.1902 1.0521 0.8573 23778TIP3 H227909 6.973 6.385 11.336 2.1271 1.5832 1.2555 23779TIP3 OH227910 1.999 2.125 8.961 -0.1833 -0.5283 0.0255 23779TIP3 H127911 2.043 2.120 9.047 0.6912 0.0032 -0.3707 23779TIP3 H227912 1.944 2.048 8.958 -0.3680 -0.4623 1.1493 23780TIP3 OH227913 9.069 7.518 8.680 -0.3105 0.0744 -0.0719 23780TIP3 H127914 9.135 7.538 8.747 -1.2378 -0.1646 0.9451 23780TIP3 H227915 9.118 7.516 8.598 0.9857 -0.3156 0.6774 23781TIP3 OH227916 9.503 9.366 12.784 -0.2446 -0.3901 -0.1457 23781TIP3 H127917 9.501 9.280 12.825 1.1570 -1.1107 -1.5230 23781TIP3 H227918 9.563 9.417 12.839 -0.0665 -0.6900 -0.0604 23782TIP3 OH227919 4.478 0.942 2.727 -0.4660 0.3299 -0.0569 23782TIP3 H127920 4.497 0.891 2.805 0.5330 -1.5981 -1.4855 23782TIP3 H227921 4.383 0.955 2.728 -0.5299 -0.1991 1.1439 23783TIP3 OH227922 1.568 5.511 12.840 0.2716 0.0409 0.2019 23783TIP3 H127923 1.475 5.494 12.825 -0.2960 -0.2451 3.2886 23783TIP3 H227924 1.573 5.540 12.931 3.3072 -0.8645 0.4608 23784TIP3 OH227925 2.824 6.688 2.410 0.1122 0.3896 -0.8588 23784TIP3 H127926 2.778 6.741 2.345 -0.7899 -1.6162 -1.9356 23784TIP3 H227927 2.771 6.696 2.489 -0.9356 -0.1638 -1.4798 23785TIP3 OH227928 11.162 9.168 9.119 -0.2320 0.3067 -0.1554 23785TIP3 H127929 11.207 9.167 9.203 -2.2561 -0.6172 1.0085 23785TIP3 H227930 11.221 9.215 9.060 2.4064 -1.2267 1.0817 23786TIP3 OH227931 7.652 10.457 9.824 0.1633 0.8895 -0.9747 23786TIP3 H127932 7.643 10.365 9.802 0.9855 0.7742 -0.8571 23786TIP3 H227933 7.568 10.497 9.798 -0.5921 -0.0686 -0.0973 23787TIP3 OH227934 6.055 10.945 2.085 0.3873 -0.0018 -0.0730 23787TIP3 H127935 5.977 10.971 2.134 0.4020 1.6082 -0.8005 23787TIP3 H227936 6.123 10.935 2.151 0.2608 1.5276 0.3444 23788TIP3 OH227937 5.439 11.730 4.440 -0.0633 0.1626 0.2092 23788TIP3 H127938 5.371 11.669 4.470 -1.0899 1.3369 0.3632 23788TIP3 H227939 5.408 11.758 4.354 1.4092 -1.0027 -0.7559 23789TIP3 OH227940 1.860 6.792 9.795 0.4047 0.0493 -0.4292 23789TIP3 H127941 1.899 6.849 9.861 1.4360 0.2301 -1.1728 23789TIP3 H227942 1.770 6.823 9.787 0.8163 1.2835 -0.4843 23790TIP3 OH227943 4.239 2.179 1.694 -0.4143 -0.2245 -0.5793 23790TIP3 H127944 4.335 2.180 1.690 -0.2411 -2.3520 1.4549 23790TIP3 H227945 4.217 2.255 1.747 0.1626 0.0773 -0.7596 23791TIP3 OH227946 0.336 1.517 10.726 0.1792 -0.2725 -0.1534 23791TIP3 H127947 0.428 1.542 10.713 0.2345 -0.9223 -1.1128 23791TIP3 H227948 0.309 1.479 10.642 -1.0000 -0.0041 0.0870 23792TIP3 OH227949 3.555 11.944 2.229 -0.1393 0.3167 -0.0946 23792TIP3 H127950 3.524 11.875 2.288 -1.3019 1.1766 0.3432 23792TIP3 H227951 3.607 11.898 2.163 1.3668 -0.6667 1.6619 23793TIP3 OH227952 0.576 9.855 2.276 0.4708 -0.1199 0.7150 23793TIP3 H127953 0.510 9.923 2.273 1.6134 1.0505 1.1672 23793TIP3 H227954 0.529 9.778 2.308 -1.3869 -0.2962 -2.1119 23794TIP3 OH227955 2.981 4.614 3.185 0.0947 0.2258 -0.3943 23794TIP3 H127956 2.927 4.557 3.132 -1.2172 0.7892 0.2827 23794TIP3 H227957 2.919 4.673 3.229 1.1120 -0.0496 1.5561 23795TIP3 OH227958 10.285 0.316 1.410 0.0543 -0.1986 0.3808 23795TIP3 H127959 10.324 0.305 1.323 -0.7800 2.0830 -0.3403 23795TIP3 H227960 10.361 0.327 1.468 0.6015 1.0518 -0.5153 23796TIP3 OH227961 4.463 10.608 12.249 0.0055 -0.0957 0.0764 23796TIP3 H127962 4.429 10.596 12.338 -0.3951 0.7184 0.0404 23796TIP3 H227963 4.387 10.601 12.192 -0.3049 2.5933 0.0646 23797TIP3 OH227964 8.219 4.945 1.536 -0.5283 -0.4618 -0.5294 23797TIP3 H127965 8.274 4.950 1.614 -0.7443 0.9783 -0.4426 23797TIP3 H227966 8.276 4.908 1.469 0.6715 1.2158 -0.4986 23798TIP3 OH227967 8.639 5.012 1.998 0.2503 0.1057 0.1581 23798TIP3 H127968 8.616 4.977 2.084 -0.1570 1.3470 0.5874 23798TIP3 H227969 8.723 4.973 1.978 1.1381 0.9979 1.8805 23799TIP3 OH227970 8.729 4.669 12.488 -0.2372 -0.1324 -0.1298 23799TIP3 H127971 8.671 4.705 12.555 -0.6127 -0.8128 -0.0791 23799TIP3 H227972 8.676 4.670 12.408 -0.5178 -1.2439 0.0253 23800TIP3 OH227973 1.829 6.103 11.377 0.4205 1.1770 0.3240 23800TIP3 H127974 1.865 6.127 11.292 1.8592 0.9664 0.8525 23800TIP3 H227975 1.820 6.008 11.373 1.1033 1.0932 0.6234 23801TIP3 OH227976 1.012 8.016 2.849 0.0237 0.1267 0.2014 23801TIP3 H127977 0.987 7.965 2.772 -1.2543 0.4989 0.3503 23801TIP3 H227978 0.964 7.976 2.921 -0.3350 1.0065 0.4633 23802TIP3 OH227979 6.627 4.002 1.516 0.4863 -0.2144 -0.7280 23802TIP3 H127980 6.667 4.086 1.495 0.1103 0.3940 0.8385 23802TIP3 H227981 6.614 4.005 1.611 -1.5707 -1.1400 -0.9328 23803TIP3 OH227982 11.281 8.665 1.007 -0.8443 -0.2512 0.1400 23803TIP3 H127983 11.197 8.692 1.044 -0.8999 0.0703 -0.2158 23803TIP3 H227984 11.258 8.617 0.927 -0.8536 -2.8052 1.5414 23804TIP3 OH227985 3.186 7.078 2.679 0.4069 0.2079 -0.2777 23804TIP3 H127986 3.196 7.112 2.768 0.5449 -0.5320 -0.0048 23804TIP3 H227987 3.094 7.054 2.673 -0.5488 3.6401 -1.5794 23805TIP3 OH227988 6.169 5.046 4.033 -0.8747 -0.5158 0.5860 23805TIP3 H127989 6.109 5.044 3.959 0.0458 -1.1522 -0.1703 23805TIP3 H227990 6.130 5.108 4.094 -0.8129 1.3586 -1.1669 23806TIP3 OH227991 10.794 3.969 12.817 0.5270 -0.7456 -0.1523 23806TIP3 H127992 10.880 3.928 12.830 0.6548 -0.3408 0.2964 23806TIP3 H227993 10.786 3.977 12.722 1.4782 0.2340 -0.1741 23807TIP3 OH227994 10.576 4.311 1.654 0.0197 -0.9481 0.0874 23807TIP3 H127995 10.590 4.217 1.651 -0.2514 -0.9792 -1.4984 23807TIP3 H227996 10.508 4.327 1.588 -0.3766 0.2879 0.7609 23808TIP3 OH227997 6.588 11.837 3.229 -0.4668 0.0999 -0.2900 23808TIP3 H127998 6.669 11.875 3.261 -0.6039 1.9440 -1.9226 23808TIP3 H227999 6.588 11.856 3.135 -1.4311 -2.4578 -0.8947 23809TIP3 OH228000 6.194 1.077 1.812 -0.1982 -0.6681 -0.2734 23809TIP3 H128001 6.247 1.131 1.754 1.3468 0.9059 2.3765 23809TIP3 H228002 6.107 1.118 1.810 -0.2208 -0.7322 -1.5104 23810TIP3 OH228003 10.767 6.524 9.788 0.2232 0.2456 -0.6766 23810TIP3 H128004 10.829 6.582 9.832 0.7573 -0.8490 0.0610 23810TIP3 H228005 10.821 6.456 9.749 -0.4048 0.1476 -1.4096 23811TIP3 OH228006 5.959 10.087 2.795 -0.3599 -0.4828 0.0600 23811TIP3 H128007 5.992 10.077 2.705 -2.5718 3.5365 -1.4763 23811TIP3 H228008 5.867 10.060 2.790 -0.5791 0.0412 1.0328 23812TIP3 OH228009 8.190 4.442 1.327 -0.1782 0.2945 -0.4903 23812TIP3 H128010 8.139 4.383 1.273 -1.5102 -0.4072 1.4172 23812TIP3 H228011 8.199 4.397 1.411 1.7991 1.3191 -0.0761 23813TIP3 OH228012 5.568 11.215 10.189 0.1776 0.1761 -0.1271 23813TIP3 H128013 5.620 11.176 10.259 2.5638 1.3164 -1.1548 23813TIP3 H228014 5.524 11.289 10.230 2.1950 1.3366 0.0899 23814TIP3 OH228015 4.931 9.809 3.337 0.0336 -0.5972 0.7320 23814TIP3 H128016 5.017 9.831 3.374 0.2952 -0.1854 -0.0773 23814TIP3 H228017 4.912 9.882 3.277 -1.0743 -0.4762 1.2145 23815TIP3 OH228018 11.270 5.333 12.115 -0.5456 -0.4567 -0.0862 23815TIP3 H128019 11.283 5.239 12.101 0.9381 -0.3014 0.1149 23815TIP3 H228020 11.315 5.351 12.197 -0.5757 0.4803 -0.2688 23816TIP3 OH228021 10.631 8.730 10.932 -0.4450 -0.2251 0.4934 23816TIP3 H128022 10.652 8.819 10.903 -2.4641 0.0828 -0.2081 23816TIP3 H228023 10.716 8.690 10.951 0.4572 2.2118 2.0167 23817TIP3 OH228024 6.249 10.925 8.677 0.2582 -0.3613 0.3010 23817TIP3 H128025 6.174 10.961 8.723 0.0056 -0.7065 0.1672 23817TIP3 H228026 6.324 10.948 8.731 -0.0070 -0.5093 0.7369 23818TIP3 OH228027 8.541 7.098 2.815 0.1093 0.0800 -0.1305 23818TIP3 H128028 8.450 7.072 2.825 -0.3931 1.6958 -0.1937 23818TIP3 H228029 8.591 7.019 2.837 -1.2793 -0.6955 0.3846 23819TIP3 OH228030 7.593 3.432 4.760 -0.3715 0.3559 -0.0597 23819TIP3 H128031 7.611 3.375 4.685 -0.3658 -0.0337 0.2297 23819TIP3 H228032 7.501 3.415 4.781 -0.2435 0.1086 0.3100 23820TIP3 OH228033 5.356 2.536 11.727 -0.5180 0.3966 0.0912 23820TIP3 H128034 5.367 2.598 11.799 -0.7160 -1.6460 1.9954 23820TIP3 H228035 5.282 2.571 11.676 0.0235 2.2111 0.4657 23821TIP3 OH228036 7.248 7.257 10.199 0.0488 0.3593 1.1783 23821TIP3 H128037 7.176 7.319 10.184 0.2268 0.5809 1.2388 23821TIP3 H228038 7.208 7.185 10.247 0.1617 1.1407 2.5043 23822TIP3 OH228039 11.494 9.511 0.404 0.2577 0.4093 -0.2694 23822TIP3 H128040 11.496 9.590 0.457 0.6909 1.7173 -2.1514 23822TIP3 H228041 11.418 9.462 0.437 -2.9601 3.7900 -2.0123 23823TIP3 OH228042 3.797 1.039 12.176 0.4406 0.1172 -0.4108 23823TIP3 H128043 3.828 0.997 12.096 0.3480 -0.7848 0.0128 23823TIP3 H228044 3.724 0.985 12.205 1.2388 -0.2958 0.9434 23824TIP3 OH228045 6.497 4.083 3.365 -0.0050 0.3011 0.3244 23824TIP3 H128046 6.566 4.147 3.379 -0.4760 0.8010 0.3962 23824TIP3 H228047 6.543 4.005 3.335 0.5309 0.8485 -0.3220 23825TIP3 OH228048 11.873 1.002 2.290 -0.0022 0.2893 -0.0384 23825TIP3 H128049 11.816 0.999 2.214 -0.6621 -0.8960 0.4723 23825TIP3 H228050 11.953 0.957 2.263 -0.1387 0.0889 -0.1054 23826TIP3 OH228051 7.106 10.413 9.999 0.1177 0.1829 -0.3519 23826TIP3 H128052 7.080 10.473 10.069 -0.4102 -0.4183 -0.0153 23826TIP3 H228053 7.026 10.365 9.978 0.4019 -0.0157 -0.9989 23827TIP3 OH228054 11.679 8.911 8.789 0.8319 0.1127 0.0217 23827TIP3 H128055 11.593 8.909 8.831 0.8240 -2.1111 -0.0269 23827TIP3 H228056 11.739 8.935 8.859 0.5947 -1.8735 0.9777 23828TIP3 OH228057 11.175 8.629 4.004 -0.0121 -0.1429 0.0181 23828TIP3 H128058 11.119 8.555 3.982 -2.4855 1.4428 0.5218 23828TIP3 H228059 11.208 8.660 3.919 -0.7972 -0.4673 -0.4128 23829TIP3 OH228060 9.554 10.369 2.797 -0.1808 -0.5687 -0.3765 23829TIP3 H128061 9.534 10.287 2.752 0.7611 0.1885 -2.3095 23829TIP3 H228062 9.611 10.416 2.737 2.3962 -0.0435 2.2452 23830TIP3 OH228063 0.213 2.690 12.031 -0.1804 -0.1812 0.0674 23830TIP3 H128064 0.274 2.639 11.978 0.1444 0.0273 0.2371 23830TIP3 H228065 0.129 2.679 11.988 -0.0569 -0.6224 -0.0611 23831TIP3 OH228066 8.160 1.699 10.362 -0.3430 0.0153 -0.1187 23831TIP3 H128067 8.068 1.692 10.334 -0.4921 0.9788 0.1242 23831TIP3 H228068 8.203 1.626 10.317 -0.9164 0.5035 -1.5205 23832TIP3 OH228069 8.475 9.918 9.950 -0.1598 0.3472 -0.2334 23832TIP3 H128070 8.416 9.842 9.948 1.8091 -1.2993 0.5375 23832TIP3 H228071 8.528 9.910 9.870 0.2712 0.7217 0.0086 23833TIP3 OH228072 8.233 9.280 9.420 -0.3532 0.1887 0.6591 23833TIP3 H128073 8.275 9.298 9.336 0.9430 1.9255 1.6108 23833TIP3 H228074 8.209 9.366 9.454 0.8369 -0.2615 2.8550 23834TIP3 OH228075 9.133 8.588 0.308 -0.2070 0.0244 0.2172 23834TIP3 H128076 9.147 8.494 0.314 -1.4680 -0.2662 -0.9363 23834TIP3 H228077 9.090 8.601 0.223 -2.3900 1.3179 1.4257 23835TIP3 OH228078 1.167 6.260 9.809 0.0685 0.2445 0.0212 23835TIP3 H128079 1.262 6.275 9.813 0.1789 -0.6152 1.4863 23835TIP3 H228080 1.135 6.324 9.746 1.4147 1.7098 0.7536 23836TIP3 OH228081 3.546 0.623 11.034 -0.7735 -0.5662 -0.0707 23836TIP3 H128082 3.570 0.634 10.942 -0.7069 -0.3435 -0.0281 23836TIP3 H228083 3.451 0.630 11.035 -0.6965 0.6822 0.0368 23837TIP3 OH228084 2.311 2.702 1.979 0.9543 0.2044 0.1926 23837TIP3 H128085 2.366 2.638 1.934 -3.3904 -2.5094 -1.9339 23837TIP3 H228086 2.280 2.761 1.910 -0.4513 0.2934 0.8485 23838TIP3 OH228087 11.437 9.187 11.122 0.0750 -0.0458 0.6089 23838TIP3 H128088 11.430 9.282 11.124 0.0308 -0.0537 0.8516 23838TIP3 H228089 11.445 9.166 11.029 0.8234 0.2487 0.6015 23839TIP3 OH228090 5.067 10.812 12.614 0.0324 -0.3367 -0.0903 23839TIP3 H128091 5.090 10.743 12.551 1.8693 1.4553 -1.5230 23839TIP3 H228092 5.032 10.882 12.560 0.6120 0.8285 0.9982 23840TIP3 OH228093 6.588 4.410 2.015 0.5723 0.7853 -0.2474 23840TIP3 H128094 6.592 4.505 2.027 -0.9981 0.9829 -1.0194 23840TIP3 H228095 6.605 4.375 2.103 0.1707 1.8084 0.2643 23841TIP3 OH228096 10.973 5.611 12.121 -0.1580 0.2557 0.5526 23841TIP3 H128097 10.903 5.563 12.164 -0.0252 -0.4252 0.0310 23841TIP3 H228098 11.018 5.657 12.192 0.0587 -0.8455 1.1538 23842TIP3 OH228099 5.702 8.779 12.287 0.2937 -0.3642 -0.5938 23842TIP3 H128100 5.749 8.840 12.343 -0.4708 0.5946 -0.9788 23842TIP3 H228101 5.770 8.718 12.256 0.5216 -1.8087 2.4204 23843TIP3 OH228102 3.021 1.395 11.743 -0.6949 -0.2071 -0.7122 23843TIP3 H128103 2.965 1.358 11.811 -0.1324 -1.8064 -1.0763 23843TIP3 H228104 3.079 1.455 11.790 -2.0738 0.7634 -0.2034 23844TIP3 OH228105 0.152 2.941 11.472 0.0663 0.0882 -0.8344 23844TIP3 H128106 0.117 2.856 11.446 0.3470 0.6308 -3.2098 23844TIP3 H228107 0.080 2.984 11.517 0.0254 -1.5004 0.7027 23845TIP3 OH228108 2.647 3.710 3.808 -0.4885 0.1848 0.0407 23845TIP3 H128109 2.727 3.725 3.758 -0.2344 -2.6990 -0.6345 23845TIP3 H228110 2.674 3.650 3.878 -1.8782 -0.1689 0.3057 23846TIP3 OH228111 6.340 10.131 0.692 0.0017 -0.3125 0.1501 23846TIP3 H128112 6.385 10.160 0.772 0.1975 0.3883 -0.2036 23846TIP3 H228113 6.339 10.209 0.636 0.5369 -0.9897 -0.8317 23847TIP3 OH228114 10.139 1.769 0.346 -0.2726 0.0252 -0.1869 23847TIP3 H128115 10.077 1.734 0.282 1.3898 -1.7477 -0.8901 23847TIP3 H228116 10.152 1.860 0.318 -2.5516 0.4903 0.0325 23848TIP3 OH228117 6.687 10.582 1.569 0.1896 0.0573 0.1724 23848TIP3 H128118 6.648 10.573 1.656 -0.4612 0.7912 -0.0338 23848TIP3 H228119 6.627 10.640 1.522 1.8753 1.8072 0.0687 23849TIP3 OH228120 5.859 6.456 12.672 1.1315 -0.0470 -0.4166 23849TIP3 H128121 5.947 6.476 12.703 0.8001 1.6037 -0.4358 23849TIP3 H228122 5.870 6.436 12.579 1.6556 -1.3961 -0.0881 23850TIP3 OH228123 3.554 9.985 9.979 0.1345 0.4967 -0.5023 23850TIP3 H128124 3.478 9.988 9.922 -0.0045 0.2629 -0.3289 23850TIP3 H228125 3.574 10.077 9.998 -1.7752 0.5451 1.6914 23851TIP3 OH228126 9.135 7.907 3.489 0.2198 -0.4845 -0.1712 23851TIP3 H128127 9.150 7.935 3.579 -0.2208 0.3973 -0.3637 23851TIP3 H228128 9.053 7.857 3.493 -0.3807 0.4616 -0.2430 23852TIP3 OH228129 7.102 6.228 1.238 -0.4564 -0.1093 -0.4928 23852TIP3 H128130 7.148 6.159 1.287 0.4866 -0.0953 -1.3230 23852TIP3 H228131 7.170 6.291 1.216 -0.9825 0.1965 -1.2834 23853TIP3 OH228132 9.085 5.271 11.195 0.0897 0.0030 0.4394 23853TIP3 H128133 9.063 5.183 11.164 2.1893 0.1957 -1.9144 23853TIP3 H228134 9.049 5.275 11.283 -0.1197 -3.2168 0.6170 23854TIP3 OH228135 5.809 9.023 9.770 -0.0493 -0.3574 0.2755 23854TIP3 H128136 5.743 8.953 9.768 -3.2213 2.3570 1.2437 23854TIP3 H228137 5.767 9.094 9.818 3.5239 1.7731 0.5681 23855TIP3 OH228138 2.312 8.302 3.856 -0.3074 0.3134 -0.2359 23855TIP3 H128139 2.377 8.260 3.913 0.3880 -0.4137 -1.5098 23855TIP3 H228140 2.328 8.395 3.867 0.9533 0.1455 -0.5129 23856TIP3 OH228141 11.759 0.087 10.880 -0.2108 0.5509 0.3043 23856TIP3 H128142 11.693 0.018 10.893 0.1558 -0.5034 -2.6790 23856TIP3 H228143 11.751 0.110 10.788 3.4699 0.5326 -0.1350 23857TIP3 OH228144 1.661 1.738 10.154 0.4099 0.2088 0.4552 23857TIP3 H128145 1.593 1.681 10.190 -0.6652 2.2695 1.8577 23857TIP3 H228146 1.642 1.741 10.060 -0.4227 -0.5456 0.5866 23858TIP3 OH228147 11.507 2.189 11.556 -0.1573 -0.5014 0.1346 23858TIP3 H128148 11.512 2.284 11.563 0.9096 -0.6106 1.0483 23858TIP3 H228149 11.578 2.166 11.495 0.6717 -0.8237 1.1892 23859TIP3 OH228150 0.226 6.760 12.572 -0.3359 0.2768 0.5012 23859TIP3 H128151 0.186 6.701 12.508 1.6236 -1.0270 0.4312 23859TIP3 H228152 0.291 6.810 12.522 0.6769 -0.2136 1.2940 23860TIP3 OH228153 4.571 3.413 2.225 -0.4747 -0.0757 -0.0866 23860TIP3 H128154 4.536 3.326 2.204 2.7787 -1.4198 -0.5687 23860TIP3 H228155 4.572 3.459 2.141 -0.6669 -0.2153 -0.1659 23861TIP3 OH228156 10.151 7.382 1.312 -0.4561 0.1823 -0.5455 23861TIP3 H128157 10.135 7.426 1.228 -0.9495 -0.1350 -0.6214 23861TIP3 H228158 10.084 7.416 1.371 -0.9860 -0.6299 -0.6688 23862TIP3 OH228159 10.969 6.005 3.219 -0.3862 -0.0034 -0.3747 23862TIP3 H128160 11.049 6.016 3.270 -0.8075 -0.4544 0.4061 23862TIP3 H228161 10.952 5.911 3.222 -1.2304 0.1502 -0.0838 23863TIP3 OH228162 10.653 5.878 12.255 -0.2514 0.9107 -0.4923 23863TIP3 H128163 10.595 5.823 12.202 -1.3738 3.3668 -1.9916 23863TIP3 H228164 10.610 5.882 12.340 -0.6565 0.2577 -0.6574 23864TIP3 OH228165 6.704 0.322 8.382 -0.1372 0.0407 -0.6225 23864TIP3 H128166 6.743 0.398 8.341 -1.1031 0.1026 -1.4601 23864TIP3 H228167 6.650 0.282 8.314 0.5877 -1.5770 -0.2971 23865TIP3 OH228168 5.864 4.187 4.993 -0.4164 0.1418 0.4730 23865TIP3 H128169 5.904 4.269 4.964 0.0390 -0.0591 0.5281 23865TIP3 H228170 5.845 4.201 5.085 -0.0775 0.0848 0.5524 23866TIP3 OH228171 11.027 5.292 3.620 -0.4018 0.0711 -0.6545 23866TIP3 H128172 11.121 5.300 3.632 -0.2345 -1.8997 -0.2973 23866TIP3 H228173 10.992 5.378 3.643 1.2332 0.5787 0.0476 23867TIP3 OH228174 10.824 10.810 0.791 0.0450 -0.2949 -0.0108 23867TIP3 H128175 10.733 10.815 0.762 -0.7914 -2.6705 1.9167 23867TIP3 H228176 10.863 10.742 0.737 0.1196 -0.6575 0.4990 23868TIP3 OH228177 1.206 9.646 0.921 -0.1972 0.6272 -0.4014 23868TIP3 H128178 1.219 9.576 0.985 1.1198 0.9027 -0.3378 23868TIP3 H228179 1.123 9.686 0.946 0.0413 0.3951 0.8212 23869TIP3 OH228180 10.173 2.835 9.447 -0.9344 0.1251 0.2346 23869TIP3 H128181 10.137 2.924 9.450 -0.9056 0.1081 1.5985 23869TIP3 H228182 10.122 2.787 9.512 -1.7423 -1.1865 -1.2955 23870TIP3 OH228183 8.933 6.653 4.205 0.8465 0.0832 0.1345 23870TIP3 H128184 8.928 6.623 4.295 0.2558 -1.0226 -0.2577 23870TIP3 H228185 9.025 6.642 4.181 0.7849 -0.7078 0.2428 23871TIP3 OH228186 1.096 3.160 12.886 0.2261 0.0845 -0.6522 23871TIP3 H128187 1.144 3.232 12.926 -0.0063 -0.5861 0.9216 23871TIP3 H228188 1.084 3.186 12.795 -0.2868 2.2431 -0.0107 23872TIP3 OH228189 10.919 3.929 4.329 0.2940 -0.6840 0.2802 23872TIP3 H128190 10.851 3.974 4.380 -0.2991 0.3659 -1.3601 23872TIP3 H228191 10.998 3.938 4.382 -0.4318 -0.1693 1.3114 23873TIP3 OH228192 0.217 10.038 11.175 0.2196 0.2635 -0.1197 23873TIP3 H128193 0.244 9.967 11.116 -2.2789 -0.1423 -0.8879 23873TIP3 H228194 0.192 9.993 11.256 -1.2869 0.2389 -0.5796 23874TIP3 OH228195 0.288 7.924 12.514 0.1118 -0.4723 -0.1228 23874TIP3 H128196 0.213 7.972 12.550 1.5083 1.5692 0.2398 23874TIP3 H228197 0.307 7.967 12.431 -0.7265 -2.7244 -1.5726 23875TIP3 OH228198 9.310 5.031 1.757 -0.2411 0.1199 -0.5823 23875TIP3 H128199 9.378 5.035 1.824 1.0192 -4.3706 -1.2741 23875TIP3 H228200 9.228 5.032 1.806 0.5300 0.2986 0.7525 23876TIP3 OH228201 3.963 8.118 4.426 -0.0541 -0.3158 0.5455 23876TIP3 H128202 3.989 8.067 4.503 -1.5498 -1.4156 0.3795 23876TIP3 H228203 3.949 8.207 4.459 1.2055 -0.3165 1.1325 23877TIP3 OH228204 1.925 4.209 3.073 0.0035 -0.2336 0.3574 23877TIP3 H128205 1.841 4.185 3.034 -0.3549 1.5884 -0.0542 23877TIP3 H228206 1.902 4.253 3.154 0.6234 -0.8164 0.8586 23878TIP3 OH228207 0.933 8.692 1.525 0.2381 0.0626 0.7735 23878TIP3 H128208 0.879 8.623 1.561 0.6098 -0.4950 0.2826 23878TIP3 H228209 0.890 8.773 1.551 -1.1835 -0.3700 -0.1255 23879TIP3 OH228210 0.173 0.275 3.659 -0.3853 -0.3968 0.0377 23879TIP3 H128211 0.098 0.332 3.645 0.7482 1.3183 0.7113 23879TIP3 H228212 0.172 0.256 3.753 0.4284 0.2595 0.1926 23880TIP3 OH228213 7.491 10.556 10.978 -0.6796 -0.5588 0.5866 23880TIP3 H128214 7.572 10.605 10.992 0.5593 -2.1240 -0.7214 23880TIP3 H228215 7.443 10.565 11.061 0.3074 1.2972 1.0135 23881TIP3 OH228216 5.087 0.334 0.583 0.8076 0.3625 0.3223 23881TIP3 H128217 5.021 0.304 0.520 0.0546 2.8945 -0.2328 23881TIP3 H228218 5.110 0.256 0.633 -0.9074 -1.0918 -1.0062 23882TIP3 OH228219 4.729 3.938 0.659 -0.2900 -0.3839 0.6477 23882TIP3 H128220 4.647 3.970 0.621 1.0932 0.0635 -2.1672 23882TIP3 H228221 4.774 4.016 0.691 -0.4200 -0.5066 1.1541 23883TIP3 OH228222 2.658 3.322 1.881 -0.5216 0.5431 -0.4353 23883TIP3 H128223 2.623 3.404 1.915 -0.5369 0.0826 0.6908 23883TIP3 H228224 2.648 3.330 1.786 0.4049 2.2532 -0.4285 23884TIP3 OH228225 2.000 4.708 8.771 -0.5033 0.0711 -0.1837 23884TIP3 H128226 1.929 4.767 8.746 -2.0055 -1.9657 -0.9590 23884TIP3 H228227 1.959 4.644 8.829 1.1130 -0.1925 0.7431 23885TIP3 OH228228 7.422 3.437 3.951 0.0308 -0.7458 -0.2164 23885TIP3 H128229 7.447 3.436 4.043 2.0418 3.0833 -0.5065 23885TIP3 H228230 7.326 3.438 3.952 -0.0357 1.8836 2.0711 23886TIP3 OH228231 9.761 6.706 11.725 0.2994 -0.1703 0.1453 23886TIP3 H128232 9.765 6.658 11.807 0.9355 0.3480 0.4277 23886TIP3 H228233 9.811 6.787 11.742 -0.5808 0.5004 -0.3722 23887TIP3 OH228234 11.514 6.698 9.188 0.3396 0.5678 0.8105 23887TIP3 H128235 11.583 6.711 9.122 -0.2422 0.8998 0.2643 23887TIP3 H228236 11.477 6.785 9.202 -1.6296 0.0521 -0.7272 23888TIP3 OH228237 1.485 9.094 11.362 -0.0111 -0.3805 -0.6769 23888TIP3 H128238 1.500 9.138 11.278 2.2588 -2.3302 -1.3904 23888TIP3 H228239 1.437 9.014 11.339 -0.8886 -0.1157 0.1489 23889TIP3 OH228240 1.574 1.863 10.409 0.0920 -0.3869 0.7202 23889TIP3 H128241 1.601 1.808 10.335 -2.4507 -0.4513 -0.2695 23889TIP3 H228242 1.598 1.812 10.487 2.5472 -0.4532 -0.0036 23890TIP3 OH228243 11.437 5.535 3.189 0.1082 0.4613 -0.5845 23890TIP3 H128244 11.458 5.471 3.258 -0.0999 -0.3392 -1.2438 23890TIP3 H228245 11.344 5.555 3.203 -0.2609 -0.6035 -1.3197 23891TIP3 OH228246 8.487 2.518 4.505 0.0530 -0.5639 0.3594 23891TIP3 H128247 8.469 2.425 4.493 2.5263 -1.0364 -0.3168 23891TIP3 H228248 8.522 2.546 4.420 1.1137 0.4930 1.1148 23892TIP3 OH228249 3.629 1.073 8.303 -0.6176 0.3406 0.0828 23892TIP3 H128250 3.544 1.039 8.333 -1.3187 2.2228 0.3239 23892TIP3 H228251 3.677 1.090 8.384 0.1089 -0.8938 -0.0540 23893TIP3 OH228252 7.511 11.478 12.740 0.3785 -0.0151 -0.3566 23893TIP3 H128253 7.437 11.419 12.727 0.4192 -0.8900 2.5862 23893TIP3 H228254 7.577 11.447 12.678 -0.3620 -1.7290 -0.3612 23894TIP3 OH228255 11.017 5.728 9.512 -0.3538 -0.2901 -0.0664 23894TIP3 H128256 11.105 5.736 9.547 0.2811 0.0169 -1.6696 23894TIP3 H228257 10.974 5.811 9.533 0.3707 0.3172 -0.9273 23895TIP3 OH228258 5.366 7.594 0.744 -0.8886 0.1301 -0.5359 23895TIP3 H128259 5.447 7.636 0.714 0.5320 -1.4425 0.8482 23895TIP3 H228260 5.314 7.665 0.780 -0.7768 1.3987 -2.6567 23896TIP3 OH228261 10.367 0.764 4.150 -0.5448 -0.1609 -0.6123 23896TIP3 H128262 10.318 0.769 4.231 0.7243 -0.7550 0.2335 23896TIP3 H228263 10.360 0.672 4.123 -0.8182 -0.0047 -1.0709 23897TIP3 OH228264 0.707 2.232 2.149 -0.1861 0.0275 -0.4658 23897TIP3 H128265 0.710 2.169 2.076 -0.7247 -0.5072 -0.0325 23897TIP3 H228266 0.788 2.217 2.197 -0.1058 -0.0239 -0.6156 23898TIP3 OH228267 11.708 4.355 9.611 0.1385 -0.6603 0.1489 23898TIP3 H128268 11.669 4.291 9.550 -0.2946 -0.0884 -0.1835 23898TIP3 H228269 11.791 4.379 9.570 0.9729 -2.0171 0.9462 23899TIP3 OH228270 5.686 6.519 9.684 0.0637 -0.3230 0.3760 23899TIP3 H128271 5.594 6.512 9.657 0.4768 -3.3560 -0.6721 23899TIP3 H228272 5.733 6.543 9.604 0.2784 0.9968 0.8597 23900TIP3 OH228273 10.187 1.242 12.249 -0.3785 -0.3609 -0.7131 23900TIP3 H128274 10.255 1.278 12.306 -1.6846 0.6586 0.2411 23900TIP3 H228275 10.217 1.153 12.230 1.0363 -0.0617 -0.0263 23901TIP3 OH228276 9.329 7.976 11.957 -0.1593 -0.3538 0.1260 23901TIP3 H128277 9.260 8.000 12.019 1.3654 -1.3849 2.3333 23901TIP3 H228278 9.286 7.914 11.897 -1.1523 -1.0802 1.5205 23902TIP3 OH228279 3.234 0.502 3.784 -0.4589 -0.3188 0.0684 23902TIP3 H128280 3.159 0.560 3.770 -0.9452 -0.5083 1.7665 23902TIP3 H228281 3.207 0.442 3.853 1.7587 0.5743 1.8359 23903TIP3 OH228282 11.682 8.603 10.481 0.3585 -0.3999 0.0914 23903TIP3 H128283 11.746 8.607 10.410 0.4424 1.8992 0.2085 23903TIP3 H228284 11.628 8.682 10.470 0.5638 0.2287 2.6847 23904TIP3 OH228285 11.614 11.695 11.931 0.1337 -0.1027 -0.5986 23904TIP3 H128286 11.595 11.785 11.902 -0.0753 0.3058 0.7375 23904TIP3 H228287 11.626 11.646 11.849 -1.4776 0.7620 -1.4106 23905TIP3 OH228288 10.144 11.572 9.947 0.2023 -0.3359 -0.3502 23905TIP3 H128289 10.108 11.486 9.970 0.5476 -0.5172 -0.4822 23905TIP3 H228290 10.085 11.634 9.990 -1.6549 -0.5258 -2.4289 23906TIP3 OH228291 9.239 10.239 11.175 0.0219 0.3061 -0.1252 23906TIP3 H128292 9.291 10.162 11.152 0.6703 1.3600 -2.5767 23906TIP3 H228293 9.241 10.242 11.270 0.1038 -2.5753 0.0518 23907TIP3 OH228294 5.731 7.447 11.016 -0.2706 0.3416 0.3431 23907TIP3 H128295 5.759 7.456 10.925 0.3233 -2.4336 0.1836 23907TIP3 H228296 5.802 7.486 11.066 1.3573 -1.6054 -0.2963 23908TIP3 OH228297 6.823 2.473 11.250 0.0479 0.7971 -0.3279 23908TIP3 H128298 6.788 2.530 11.182 1.2051 0.8888 -0.8717 23908TIP3 H228299 6.756 2.405 11.261 -0.9277 1.7311 -0.3220 23909TIP3 OH228300 7.835 9.240 3.578 0.1486 0.4424 0.0896 23909TIP3 H128301 7.762 9.247 3.639 0.3095 1.4821 0.1741 23909TIP3 H228302 7.797 9.263 3.493 -1.0857 -4.7073 -1.1172 23910TIP3 OH228303 10.885 3.951 3.486 -0.7344 0.4642 0.1448 23910TIP3 H128304 10.908 3.868 3.527 0.4180 -0.2600 -1.8283 23910TIP3 H228305 10.968 3.997 3.476 -0.8659 0.3540 -1.8453 23911TIP3 OH228306 6.457 0.613 4.806 0.1646 0.2657 -0.5884 23911TIP3 H128307 6.539 0.609 4.857 0.3350 1.2754 -0.7665 23911TIP3 H228308 6.466 0.692 4.753 -0.6832 0.0569 -1.0505 23912TIP3 OH228309 4.121 9.313 10.526 0.4121 -0.2183 0.1154 23912TIP3 H128310 4.172 9.334 10.604 0.5172 -1.0855 0.2838 23912TIP3 H228311 4.179 9.336 10.453 1.1065 -1.3050 0.3022 23913TIP3 OH228312 6.842 9.171 1.414 -0.1860 -0.1262 -0.5165 23913TIP3 H128313 6.774 9.123 1.368 -0.4571 -0.0396 -0.2123 23913TIP3 H228314 6.835 9.261 1.382 -0.1645 -0.1336 -0.5417 23914TIP3 OH228315 4.940 7.534 1.285 -0.3370 -0.3368 0.2432 23914TIP3 H128316 4.983 7.612 1.320 1.0698 -1.6522 1.6007 23914TIP3 H228317 5.007 7.490 1.233 -1.0072 -0.8444 -0.2141 23915TIP3 OH228318 0.470 8.646 10.925 -0.0766 -0.4254 -0.3827 23915TIP3 H128319 0.408 8.713 10.895 -0.3765 -0.1268 0.8424 23915TIP3 H228320 0.420 8.565 10.922 0.4031 -0.6972 -2.2396 23916TIP3 OH228321 0.217 7.850 1.025 0.2689 0.1781 -0.1926 23916TIP3 H128322 0.183 7.936 1.051 -1.0696 -0.7403 1.3342 23916TIP3 H228323 0.263 7.818 1.102 1.9189 0.0313 -1.1915 23917TIP3 OH228324 2.600 10.605 12.664 -0.8094 0.1653 -0.3073 23917TIP3 H128325 2.656 10.682 12.660 -1.4153 0.7811 1.7049 23917TIP3 H228326 2.628 10.559 12.744 -0.9365 -1.3359 -1.0881 23918TIP3 OH228327 10.704 0.641 1.356 0.0346 -0.6048 0.5509 23918TIP3 H128328 10.640 0.698 1.314 1.2547 -0.8864 -1.8514 23918TIP3 H228329 10.659 0.608 1.434 -2.6573 -0.5703 -0.8649 23919TIP3 OH228330 8.030 8.612 3.561 -0.4666 0.3163 0.4251 23919TIP3 H128331 8.034 8.690 3.616 -1.0369 0.7331 -0.1202 23919TIP3 H228332 8.014 8.645 3.473 0.5964 -0.3406 -0.0346 23920TIP3 OH228333 7.702 9.567 2.660 0.2637 -0.4114 0.3541 23920TIP3 H128334 7.616 9.551 2.621 0.4955 0.7790 -0.7186 23920TIP3 H228335 7.748 9.484 2.653 -0.8848 -1.1665 1.2359 23921TIP3 OH228336 7.151 7.008 12.233 -0.4854 -1.0159 0.6496 23921TIP3 H128337 7.103 6.927 12.222 -1.8691 -0.3076 1.2601 23921TIP3 H228338 7.191 7.001 12.320 -2.6527 -0.0890 1.8174 23922TIP3 OH228339 2.394 9.170 9.917 0.0290 0.5997 -0.4139 23922TIP3 H128340 2.313 9.220 9.910 -0.2431 0.3887 0.9848 23922TIP3 H228341 2.452 9.226 9.968 0.6996 0.6423 -1.1925 23923TIP3 OH228342 9.755 6.255 2.600 0.3531 0.3636 0.4997 23923TIP3 H128343 9.690 6.321 2.573 1.2763 0.5889 -1.4024 23923TIP3 H228344 9.773 6.275 2.692 -2.4225 0.1198 1.1748 23924TIP3 OH228345 0.620 0.954 12.834 0.2299 -0.2064 0.8052 23924TIP3 H128346 0.525 0.953 12.843 0.0580 2.7612 0.1686 23924TIP3 H228347 0.637 0.906 12.753 -0.7047 -0.7425 0.9096 23925TIP3 OH228348 5.868 3.841 2.411 -0.2500 0.1540 -0.4760 23925TIP3 H128349 5.782 3.852 2.371 -0.8234 2.3669 1.1899 23925TIP3 H228350 5.875 3.913 2.473 2.7082 -0.1184 -0.3550 23926TIP3 OH228351 9.767 5.139 9.742 -0.0471 0.2864 0.3183 23926TIP3 H128352 9.861 5.144 9.723 -0.4600 0.8572 -1.7560 23926TIP3 H228353 9.747 5.046 9.742 0.0384 0.2203 -2.0161 23927TIP3 OH228354 8.812 8.334 1.211 -0.2264 -0.4863 -0.1201 23927TIP3 H128355 8.878 8.288 1.262 0.5078 1.1087 0.4402 23927TIP3 H228356 8.764 8.387 1.275 2.1007 3.2294 -1.1639 23928TIP3 OH228357 11.166 10.618 11.341 0.1331 0.0095 0.1579 23928TIP3 H128358 11.238 10.590 11.285 1.3172 0.3759 1.4371 23928TIP3 H228359 11.098 10.646 11.280 1.3041 0.2493 -1.1021 23929TIP3 OH228360 9.309 7.517 1.202 -0.3883 -0.3260 0.2598 23929TIP3 H128361 9.399 7.526 1.233 0.5929 0.7233 -2.6297 23929TIP3 H228362 9.312 7.542 1.110 -3.1335 -2.9850 -0.7308 23930TIP3 OH228363 1.187 6.964 12.801 0.0571 0.1629 0.0691 23930TIP3 H128364 1.193 7.046 12.850 -1.8317 -0.5852 1.6772 23930TIP3 H228365 1.093 6.945 12.798 0.4120 -1.6459 -0.7883 23931TIP3 OH228366 10.509 6.411 4.920 -0.8841 -0.0974 -0.5562 23931TIP3 H128367 10.528 6.487 4.976 -0.3692 -1.3762 1.0992 23931TIP3 H228368 10.563 6.425 4.842 1.1601 0.0965 0.7900 23932TIP3 OH228369 11.303 4.743 2.633 0.3657 -0.1448 0.3174 23932TIP3 H128370 11.288 4.711 2.722 1.7605 -0.3019 0.5186 23932TIP3 H228371 11.383 4.795 2.640 1.2764 -1.2800 -1.0841 23933TIP3 OH228372 11.150 5.030 2.875 0.7557 0.0497 -0.1449 23933TIP3 H128373 11.185 5.106 2.829 -0.5743 0.1603 -1.0403 23933TIP3 H228374 11.227 4.980 2.902 1.6584 1.5938 0.2898 23934TIP3 OH228375 0.424 8.591 3.162 0.1414 0.3652 0.2052 23934TIP3 H128376 0.368 8.529 3.116 -1.0404 1.6957 -0.1973 23934TIP3 H228377 0.501 8.540 3.187 -0.4158 -1.0380 -0.8595 23935TIP3 OH228378 3.430 2.459 11.480 0.2506 0.0897 -0.0087 23935TIP3 H128379 3.339 2.453 11.454 -0.2806 0.2385 1.6868 23935TIP3 H228380 3.430 2.524 11.551 1.5930 -0.2722 0.3464 23936TIP3 OH228381 2.691 2.412 11.131 -0.0185 0.9972 -0.2825 23936TIP3 H128382 2.722 2.366 11.053 -0.3823 0.9182 -0.3825 23936TIP3 H228383 2.598 2.428 11.114 0.4827 3.5187 -1.1191 23937TIP3 OH228384 1.554 7.799 0.858 0.2890 0.0670 -0.2230 23937TIP3 H128385 1.543 7.705 0.872 0.3805 0.2413 1.1336 23937TIP3 H228386 1.465 7.834 0.857 0.2578 -0.0257 -0.6545 23938TIP3 OH228387 8.874 11.122 1.284 0.3581 -0.1414 -0.2070 23938TIP3 H128388 8.917 11.178 1.349 0.1475 1.8724 -1.7384 23938TIP3 H228389 8.946 11.084 1.234 0.5407 -1.9830 1.3281 23939TIP3 OH228390 5.522 4.662 1.438 0.5956 0.6542 -0.3083 23939TIP3 H128391 5.491 4.734 1.492 0.1230 -0.6439 1.2351 23939TIP3 H228392 5.593 4.700 1.386 2.0068 1.6996 2.1935 23940TIP3 OH228393 0.917 6.338 1.279 0.1641 0.2667 0.1568 23940TIP3 H128394 0.896 6.431 1.268 -0.4007 0.2800 1.2559 23940TIP3 H228395 0.930 6.327 1.373 0.8622 -0.6416 -0.0359 23941TIP3 OH228396 7.738 8.589 9.901 0.0518 -0.5817 -0.3372 23941TIP3 H128397 7.799 8.661 9.881 -1.1296 0.2044 -1.2377 23941TIP3 H228398 7.687 8.577 9.821 0.0592 -2.2961 -0.1329 23942TIP3 OH228399 10.243 5.207 3.678 0.3878 -0.2553 0.2880 23942TIP3 H128400 10.283 5.290 3.705 -1.2531 1.2806 -1.6520 23942TIP3 H228401 10.317 5.149 3.664 1.7259 1.3721 0.1995 23943TIP3 OH228402 2.491 6.900 3.150 -0.0502 -0.4960 -0.3821 23943TIP3 H128403 2.401 6.909 3.119 0.5251 -1.2611 -2.3923 23943TIP3 H228404 2.499 6.807 3.172 -0.8760 0.1818 3.8141 23944TIP3 OH228405 11.255 6.047 2.355 0.9161 0.2160 -0.0434 23944TIP3 H128406 11.215 6.134 2.358 -1.3062 -0.7242 -0.5829 23944TIP3 H228407 11.331 6.054 2.412 -1.1670 1.5792 2.8059 23945TIP3 OH228408 1.471 6.018 0.512 0.2102 0.1631 0.1160 23945TIP3 H128409 1.562 5.988 0.511 0.2614 0.1980 1.8591 23945TIP3 H228410 1.424 5.953 0.564 0.1701 2.4817 3.2760 23946TIP3 OH228411 4.348 5.646 11.621 -0.8750 0.2781 -0.0445 23946TIP3 H128412 4.441 5.667 11.610 -0.9039 -0.2902 -1.4994 23946TIP3 H228413 4.303 5.708 11.565 -1.2419 -0.6800 -0.8279 23947TIP3 OH228414 6.638 6.489 1.064 -0.1297 0.5430 0.2268 23947TIP3 H128415 6.644 6.584 1.076 0.3040 0.4349 0.9411 23947TIP3 H228416 6.563 6.477 1.005 0.2106 1.3586 -0.3953 23948TIP3 OH228417 3.703 9.913 0.427 1.0454 -0.5925 -0.5134 23948TIP3 H128418 3.655 9.981 0.380 -0.5986 -0.5905 1.0487 23948TIP3 H228419 3.774 9.960 0.472 -0.1606 0.1545 0.6645 23949TIP3 OH228420 6.416 4.548 8.522 -0.2933 -0.1112 -0.4882 23949TIP3 H128421 6.434 4.562 8.429 0.0903 1.0010 -0.2618 23949TIP3 H228422 6.366 4.466 8.525 1.2387 -1.1252 -1.5071 23950TIP3 OH228423 2.385 8.245 10.533 -0.5452 0.1309 -0.1265 23950TIP3 H128424 2.364 8.334 10.563 1.1829 0.5620 -0.0895 23950TIP3 H228425 2.361 8.189 10.606 -1.0762 0.6314 0.0913 23951TIP3 OH228426 3.760 1.192 9.070 -0.6916 0.3015 0.8740 23951TIP3 H128427 3.698 1.141 9.017 -1.5123 2.9839 -0.9366 23951TIP3 H228428 3.831 1.131 9.088 -2.1046 -1.7988 -0.2168 23952TIP3 OH228429 11.571 8.496 8.602 -0.1688 0.4221 0.0592 23952TIP3 H128430 11.493 8.549 8.584 0.5658 1.4117 -0.3350 23952TIP3 H228431 11.628 8.554 8.653 0.7381 0.1027 -0.5583 23953TIP3 OH228432 7.644 10.844 1.857 -0.0757 -0.2776 -0.1086 23953TIP3 H128433 7.708 10.907 1.888 -0.1373 -0.2066 -0.1245 23953TIP3 H228434 7.678 10.758 1.883 1.7161 -0.5670 -2.9724 23954TIP3 OH228435 2.879 9.562 11.780 -0.5681 -0.7769 0.0742 23954TIP3 H128436 2.916 9.593 11.697 -0.6371 -0.3603 0.2014 23954TIP3 H228437 2.902 9.468 11.782 1.6409 -0.2953 0.7401 23955TIP3 OH228438 2.435 3.779 3.606 -0.1430 -0.1055 -0.5143 23955TIP3 H128439 2.474 3.700 3.644 -1.9741 -0.1787 1.4274 23955TIP3 H228440 2.455 3.848 3.670 1.0671 0.9580 -1.9782 23956TIP3 OH228441 7.494 0.221 9.543 -0.9893 0.0123 0.1391 23956TIP3 H128442 7.457 0.169 9.471 -0.6379 -1.8072 1.2023 23956TIP3 H228443 7.567 0.268 9.504 0.4456 -2.4485 -0.3860 23957TIP3 OH228444 2.742 5.596 1.482 -0.2982 -0.4344 -0.4085 23957TIP3 H128445 2.769 5.670 1.428 -0.8352 -0.2256 -0.4029 23957TIP3 H228446 2.817 5.537 1.482 0.7888 0.8592 0.9536 23958TIP3 OH228447 4.446 6.196 10.882 -0.5088 0.6316 -1.1200 23958TIP3 H128448 4.365 6.194 10.831 -0.8336 -0.4950 -0.5952 23958TIP3 H228449 4.507 6.142 10.832 -0.5288 0.3185 -0.8109 23959TIP3 OH228450 2.488 6.090 12.704 -0.4337 0.5221 0.2501 23959TIP3 H128451 2.510 6.164 12.649 2.3829 -0.9839 -0.8399 23959TIP3 H228452 2.455 6.024 12.643 -1.6539 0.3893 1.0253 23960TIP3 OH228453 2.311 10.366 12.239 0.5335 0.1028 -0.4359 23960TIP3 H128454 2.357 10.389 12.319 1.4816 0.0104 -0.9362 23960TIP3 H228455 2.309 10.271 12.238 -1.2534 0.0922 0.4435 23961TIP3 OH228456 1.588 9.608 11.673 -0.3704 -0.4374 1.0239 23961TIP3 H128457 1.672 9.648 11.693 -0.9038 0.6464 1.1347 23961TIP3 H228458 1.591 9.592 11.578 0.2630 -1.1682 1.1504 23962TIP3 OH228459 5.761 4.777 3.407 0.1566 -0.2392 0.0529 23962TIP3 H128460 5.675 4.817 3.421 0.2729 0.1110 -0.2077 23962TIP3 H228461 5.773 4.719 3.482 -1.0753 -1.6455 -0.7753 23963TIP3 OH228462 9.579 3.895 11.247 0.4441 -0.0667 -0.1132 23963TIP3 H128463 9.668 3.904 11.281 0.4319 -0.3676 0.0026 23963TIP3 H228464 9.548 3.811 11.283 -0.4853 0.7955 1.2309 23964TIP3 OH228465 4.001 2.693 0.790 0.4610 0.1387 -0.2843 23964TIP3 H128466 3.990 2.738 0.706 1.9502 0.1762 -0.4885 23964TIP3 H228467 4.037 2.608 0.767 -1.0907 -0.6900 0.1992 23965TIP3 OH228468 4.033 11.575 12.930 0.2358 -0.0708 0.3166 23965TIP3 H128469 4.103 11.640 12.941 -0.5592 0.5630 1.8460 23965TIP3 H228470 3.967 11.620 12.877 0.0434 0.1045 0.6980 23966TIP3 OH228471 6.102 6.704 11.171 0.0022 0.3053 0.6697 23966TIP3 H128472 6.113 6.663 11.085 -0.3358 -3.3502 2.1824 23966TIP3 H228473 6.184 6.752 11.185 0.3332 0.4363 -1.4170 23967TIP3 OH228474 3.908 2.387 12.740 0.0733 0.4448 -0.0942 23967TIP3 H128475 3.893 2.363 12.649 -3.1588 1.9556 -0.0724 23967TIP3 H228476 3.881 2.310 12.790 1.5458 -0.2634 -0.3014 23968TIP3 OH228477 11.773 11.862 9.208 -0.4226 -0.2245 0.0520 23968TIP3 H128478 11.740 11.951 9.202 -0.2649 -0.1536 0.2245 23968TIP3 H228479 11.862 11.867 9.173 -0.5617 -0.3982 -0.3352 23969TIP3 OH228480 11.573 11.344 9.828 0.1464 0.6269 -0.1992 23969TIP3 H128481 11.596 11.258 9.862 -2.3299 0.5860 1.6994 23969TIP3 H228482 11.655 11.380 9.795 1.2602 -2.4446 -1.1586 23970TIP3 OH228483 0.259 6.446 11.197 -0.2988 0.2579 0.7430 23970TIP3 H128484 0.227 6.364 11.235 0.2089 -1.3512 -2.0317 23970TIP3 H228485 0.349 6.455 11.229 0.2787 -1.3049 -0.3582 23971TIP3 OH228486 9.755 2.674 9.673 -0.0790 -0.4367 -0.8639 23971TIP3 H128487 9.812 2.751 9.669 -1.0647 0.3355 -0.4910 23971TIP3 H228488 9.803 2.606 9.626 1.4424 -0.0153 0.0359 23972TIP3 OH228489 4.777 4.786 11.820 0.4457 -0.3126 -0.2659 23972TIP3 H128490 4.692 4.773 11.778 -0.0819 -0.9611 0.9553 23972TIP3 H228491 4.840 4.780 11.748 -0.4972 -0.3222 -1.1162 23973TIP3 OH228492 1.468 10.477 12.319 0.6116 0.0447 0.3735 23973TIP3 H128493 1.466 10.518 12.233 1.3436 -1.2162 -0.2736 23973TIP3 H228494 1.380 10.491 12.354 -0.4493 -1.3346 -1.5388 23974TIP3 OH228495 4.852 5.326 0.140 -0.5008 0.4480 -0.7513 23974TIP3 H128496 4.832 5.236 0.113 -0.6656 0.2939 -0.1299 23974TIP3 H228497 4.874 5.371 0.059 -0.0350 -0.2555 -1.0207 23975TIP3 OH228498 4.363 8.426 11.326 -0.7761 0.4037 -0.5327 23975TIP3 H128499 4.272 8.403 11.343 -0.5725 0.5405 0.9033 23975TIP3 H228500 4.375 8.511 11.369 -0.3573 1.1103 -1.9868 23976TIP3 OH228501 9.802 9.035 8.672 0.3286 0.4283 0.2023 23976TIP3 H128502 9.762 8.971 8.730 0.4526 -0.8895 -1.1074 23976TIP3 H228503 9.736 9.104 8.664 -1.5018 -1.3662 -1.3779 23977TIP3 OH228504 1.924 1.833 1.119 -0.3047 0.0740 0.3865 23977TIP3 H128505 1.870 1.862 1.046 1.1524 0.9896 -0.3657 23977TIP3 H228506 1.930 1.738 1.108 0.7513 0.3030 -1.3158 23978TIP3 OH228507 7.859 0.640 10.581 -0.0965 0.0414 -0.2393 23978TIP3 H128508 7.903 0.566 10.539 1.8914 0.9874 0.0375 23978TIP3 H228509 7.820 0.603 10.660 1.4946 -0.6374 0.2872 23979TIP3 OH228510 9.577 8.350 2.980 -0.4391 0.1879 -0.2015 23979TIP3 H128511 9.609 8.358 2.890 -2.3485 -1.5460 -1.1268 23979TIP3 H228512 9.502 8.291 2.974 0.0414 -0.9146 2.7198 23980TIP3 OH228513 3.653 10.634 10.357 0.5173 -0.3270 -1.0018 23980TIP3 H128514 3.655 10.588 10.440 -1.4459 0.0347 -0.7201 23980TIP3 H228515 3.745 10.640 10.331 0.9629 -3.0317 -0.3215 23981TIP3 OH228516 1.203 4.562 8.645 0.1842 -0.2738 -0.2664 23981TIP3 H128517 1.279 4.562 8.704 -0.7200 -0.8812 0.9459 23981TIP3 H228518 1.161 4.647 8.660 1.0239 0.4035 -1.5299 23982TIP3 OH228519 10.391 4.991 10.889 -0.0692 -0.1190 -0.0442 23982TIP3 H128520 10.454 5.060 10.870 1.7922 -1.2649 1.6120 23982TIP3 H228521 10.435 4.910 10.865 -1.2780 -0.9092 0.2925 23983TIP3 OH228522 9.339 9.850 0.078 0.1129 0.2780 0.6099 23983TIP3 H128523 9.384 9.828 0.160 0.7159 -1.8622 -0.2112 23983TIP3 H228524 9.385 9.927 0.045 0.2768 0.7794 1.9654 23984TIP3 OH228525 1.172 8.763 1.898 0.1170 0.2489 -0.4303 23984TIP3 H128526 1.234 8.803 1.958 -0.2689 0.0839 0.0814 23984TIP3 H228527 1.089 8.761 1.946 -0.7490 2.1254 -1.7205 23985TIP3 OH228528 4.807 10.932 4.869 0.2647 0.5567 0.3247 23985TIP3 H128529 4.870 10.945 4.940 0.7327 -1.5412 0.3525 23985TIP3 H228530 4.807 10.838 4.854 -1.8179 0.6604 -0.6656 23986TIP3 OH228531 11.166 2.107 11.920 0.0878 0.0922 0.3733 23986TIP3 H128532 11.107 2.032 11.936 0.4164 -0.2244 0.1048 23986TIP3 H228533 11.206 2.088 11.836 -0.6293 1.1093 -0.2139 23987TIP3 OH228534 6.196 2.134 1.814 -0.1543 -0.3403 -0.7353 23987TIP3 H128535 6.260 2.158 1.881 -0.7969 1.8369 -0.8279 23987TIP3 H228536 6.195 2.038 1.815 2.0848 -0.4139 0.2030 23988TIP3 OH228537 6.876 1.395 9.591 -0.4781 0.1687 -0.1853 23988TIP3 H128538 6.966 1.395 9.560 -0.6389 2.4198 -0.8041 23988TIP3 H228539 6.883 1.415 9.684 -0.3619 1.3849 -0.4421 23989TIP3 OH228540 5.141 4.373 11.137 -0.0568 -0.5916 -1.0910 23989TIP3 H128541 5.144 4.403 11.228 1.0508 0.5209 -1.4560 23989TIP3 H228542 5.052 4.341 11.124 -1.0942 1.8219 -0.4078 23990TIP3 OH228543 6.262 3.569 0.310 0.3799 0.0726 -0.1644 23990TIP3 H128544 6.338 3.622 0.334 0.8772 -1.0515 0.8049 23990TIP3 H228545 6.187 3.627 0.326 0.8024 -0.0096 2.5044 23991TIP3 OH228546 3.425 2.818 1.873 -0.0938 0.1866 0.5451 23991TIP3 H128547 3.378 2.742 1.840 0.7542 -0.3914 0.6264 23991TIP3 H228548 3.450 2.794 1.963 2.0666 -0.3508 -0.1451 23992TIP3 OH228549 0.430 9.131 7.588 0.1396 0.2891 -0.0339 23992TIP3 H128550 0.365 9.068 7.617 0.3368 0.0461 -0.1196 23992TIP3 H228551 0.380 9.212 7.575 -0.6523 -0.5506 -2.6704 23993TIP3 OH228552 3.759 11.333 9.042 -0.4213 0.1664 -0.1267 23993TIP3 H128553 3.744 11.373 9.127 1.9373 -1.3687 1.1348 23993TIP3 H228554 3.673 11.331 9.000 -2.4193 -2.0287 3.5723 23994TIP3 OH228555 2.936 11.167 12.873 0.3091 0.4079 0.6825 23994TIP3 H128556 2.862 11.146 12.929 -1.7725 1.9637 -1.3359 23994TIP3 H228557 3.008 11.183 12.934 -1.2349 -0.1817 2.7732 23995TIP3 OH228558 1.987 2.745 11.864 -0.3520 -0.1570 -0.1428 23995TIP3 H128559 1.921 2.811 11.845 0.0036 0.1878 -0.1863 23995TIP3 H228560 2.051 2.790 11.919 0.3627 -0.2080 -0.9117 23996TIP3 OH228561 1.994 7.458 2.239 -0.3353 0.4565 0.1416 23996TIP3 H128562 1.996 7.377 2.189 0.3373 0.3818 0.2870 23996TIP3 H228563 2.004 7.527 2.173 0.0900 0.3777 0.1232 23997TIP3 OH228564 6.517 0.761 11.924 -0.5396 -0.0143 -0.1927 23997TIP3 H128565 6.549 0.673 11.944 -1.0244 -0.1225 0.1218 23997TIP3 H228566 6.422 0.751 11.917 -0.6020 0.4976 -0.0978 23998TIP3 OH228567 2.085 0.123 3.961 0.6604 -0.6318 0.2790 23998TIP3 H128568 2.089 0.032 3.991 -0.3507 -0.8054 -0.0544 23998TIP3 H228569 2.023 0.120 3.887 0.0546 0.4447 0.7287 23999TIP3 OH228570 1.916 11.568 0.960 0.0430 -0.5248 0.3415 23999TIP3 H128571 1.981 11.510 0.920 2.2346 1.3928 0.8854 23999TIP3 H228572 1.882 11.619 0.887 -0.5893 -1.2767 0.1037 24000TIP3 OH228573 10.381 10.676 0.538 0.3456 0.6237 -0.2003 24000TIP3 H128574 10.292 10.643 0.537 -0.4372 2.5322 0.5940 24000TIP3 H228575 10.435 10.604 0.506 -1.3365 -0.9756 0.4398 24001TIP3 OH228576 10.652 4.746 9.639 0.4774 0.4094 -0.0446 24001TIP3 H128577 10.676 4.664 9.682 2.1879 1.2127 0.6415 24001TIP3 H228578 10.707 4.748 9.560 0.1582 0.7056 -0.2617 24002TIP3 OH228579 8.560 0.918 10.826 0.1110 -0.0071 0.6512 24002TIP3 H128580 8.573 0.879 10.912 1.4075 0.8206 0.8516 24002TIP3 H228581 8.568 0.845 10.765 1.1384 -0.2963 1.1107 24003TIP3 OH228582 2.162 9.287 9.544 0.2022 -0.3252 0.2027 24003TIP3 H128583 2.108 9.289 9.464 -0.2535 1.7547 0.5266 24003TIP3 H228584 2.228 9.354 9.530 1.5648 -1.5291 0.6478 24004TIP3 OH228585 0.834 5.531 8.838 0.1687 0.1794 -0.2118 24004TIP3 H128586 0.823 5.450 8.788 -0.7258 0.1148 0.0605 24004TIP3 H228587 0.756 5.535 8.894 1.8999 -0.6442 2.4510 24005TIP3 OH228588 10.963 0.350 1.849 -0.2730 0.3696 -0.2147 24005TIP3 H128589 11.015 0.316 1.777 1.0862 0.4031 0.7142 24005TIP3 H228590 11.021 0.412 1.893 -1.0816 0.3676 0.8862 24006TIP3 OH228591 9.894 5.586 9.408 0.3710 0.3656 -0.7541 24006TIP3 H128592 9.841 5.601 9.330 -2.6784 2.1096 1.4830 24006TIP3 H228593 9.928 5.672 9.432 -0.4312 0.2407 0.9460 24007TIP3 OH228594 3.209 2.823 8.630 -0.0770 -0.0287 -0.0056 24007TIP3 H128595 3.300 2.826 8.600 0.2380 -1.3858 0.7194 24007TIP3 H228596 3.205 2.746 8.687 -1.2287 1.0874 1.4993 24008TIP3 OH228597 8.851 2.707 10.707 0.1132 0.2193 0.3970 24008TIP3 H128598 8.761 2.696 10.737 -0.4469 0.8597 -0.9540 24008TIP3 H228599 8.889 2.620 10.712 -0.5447 -0.0352 1.1029 24009TIP3 OH228600 5.212 2.384 0.867 0.4388 -0.2669 0.1417 24009TIP3 H128601 5.219 2.455 0.803 -0.5438 -2.4240 -2.5424 24009TIP3 H228602 5.167 2.424 0.942 0.2363 2.0095 -1.1167 24010TIP3 OH228603 5.756 7.098 4.324 0.6949 0.4584 -0.1831 24010TIP3 H128604 5.731 7.190 4.325 1.0919 0.5968 -1.5804 24010TIP3 H228605 5.744 7.069 4.415 0.7943 1.9386 0.3265 24011TIP3 OH228606 3.734 3.290 2.551 0.4836 0.0865 -0.2096 24011TIP3 H128607 3.793 3.352 2.594 -0.1746 -0.2325 1.2361 24011TIP3 H228608 3.766 3.204 2.577 -1.2843 -0.0946 1.6811 24012TIP3 OH228609 6.795 4.517 3.518 0.6488 0.1038 0.5841 24012TIP3 H128610 6.821 4.452 3.583 -0.4223 -0.4112 0.5174 24012TIP3 H228611 6.825 4.482 3.435 0.1508 -0.2681 0.5589 24013TIP3 OH228612 8.456 10.175 9.806 -0.3563 0.3752 -0.4405 24013TIP3 H128613 8.363 10.193 9.820 0.1841 1.6635 2.1494 24013TIP3 H228614 8.475 10.101 9.863 0.6405 1.6199 0.9250 24014TIP3 OH228615 9.172 11.503 10.554 -0.6446 -0.2391 0.0023 24014TIP3 H128616 9.087 11.522 10.515 -1.2857 -1.4534 0.7518 24014TIP3 H228617 9.173 11.408 10.563 1.2017 -0.3477 -0.8761 24015TIP3 OH228618 8.281 10.622 1.267 -0.2650 0.2014 0.1169 24015TIP3 H128619 8.310 10.551 1.325 -1.0707 1.3293 2.0097 24015TIP3 H228620 8.359 10.645 1.217 0.2822 -1.2901 0.2392 24016TIP3 OH228621 8.170 10.668 3.888 -0.8569 0.0641 -0.6970 24016TIP3 H128622 8.077 10.657 3.873 -1.2241 1.7072 0.2039 24016TIP3 H228623 8.179 10.754 3.929 1.1489 0.3362 -1.5591 24017TIP3 OH228624 3.776 7.698 1.291 0.1908 -0.0406 0.2550 24017TIP3 H128625 3.843 7.676 1.355 0.6864 -0.0704 -0.2639 24017TIP3 H228626 3.694 7.671 1.332 0.1170 2.6770 2.1613 24018TIP3 OH228627 10.882 4.001 1.002 0.2570 -0.5303 0.7720 24018TIP3 H128628 10.948 4.028 0.938 0.9984 0.3613 1.8661 24018TIP3 H228629 10.798 4.016 0.959 0.7451 -0.0200 -0.0207 24019TIP3 OH228630 5.856 1.148 3.114 0.0908 -0.2767 0.4587 24019TIP3 H128631 5.790 1.176 3.051 1.1382 0.6657 -0.2479 24019TIP3 H228632 5.854 1.052 3.109 -1.0745 -0.2580 0.3118 24020TIP3 OH228633 6.938 10.237 12.152 -0.1579 0.4743 0.1939 24020TIP3 H128634 6.950 10.275 12.239 -1.8466 1.9607 -0.1723 24020TIP3 H228635 6.939 10.312 12.093 2.8774 -0.6174 -1.3962 24021TIP3 OH228636 4.184 8.350 4.518 0.2530 0.3257 0.1212 24021TIP3 H128637 4.167 8.299 4.596 1.3300 -0.1485 0.0681 24021TIP3 H228638 4.103 8.399 4.503 -0.4957 -0.7007 0.6664 24022TIP3 OH228639 11.820 4.418 1.043 1.0601 0.8805 0.1446 24022TIP3 H128640 11.844 4.508 1.025 -0.2840 1.0774 -0.8364 24022TIP3 H228641 11.881 4.365 0.992 0.4413 1.3168 -1.0768 24023TIP3 OH228642 3.469 8.583 10.858 0.0463 -1.0419 -0.3207 24023TIP3 H128643 3.500 8.510 10.911 1.7486 0.2740 0.5808 24023TIP3 H228644 3.493 8.560 10.768 1.8105 -1.0199 0.1164 24024TIP3 OH228645 1.240 5.815 12.378 0.1557 0.7488 0.2323 24024TIP3 H128646 1.204 5.902 12.392 -1.7006 0.6007 -2.7204 24024TIP3 H228647 1.334 5.829 12.370 -0.0837 2.4769 0.0391 24025TIP3 OH228648 7.470 7.031 3.393 -0.1448 0.0309 0.0476 24025TIP3 H128649 7.408 7.050 3.464 -0.3637 1.0745 -0.3990 24025TIP3 H228650 7.552 7.013 3.438 -0.2809 0.6745 0.5880 24026TIP3 OH228651 0.827 1.699 3.496 -0.4888 0.4092 -0.0096 24026TIP3 H128652 0.922 1.692 3.485 -0.6797 0.8321 -2.5344 24026TIP3 H228653 0.807 1.644 3.571 2.1165 3.0480 2.9261 24027TIP3 OH228654 7.003 7.598 10.932 -0.0931 0.1150 -0.2070 24027TIP3 H128655 7.050 7.533 10.984 0.5705 0.2049 -0.6877 24027TIP3 H228656 6.920 7.610 10.979 0.3938 0.0329 0.7063 24028TIP3 OH228657 1.962 4.290 8.618 0.0072 0.0770 -0.1418 24028TIP3 H128658 1.881 4.267 8.663 0.6016 -0.4789 0.6853 24028TIP3 H228659 1.984 4.212 8.567 0.3200 0.0002 0.1028 24029TIP3 OH228660 1.612 1.000 10.113 0.6457 -0.0039 0.1527 24029TIP3 H128661 1.623 1.012 10.207 -0.5863 1.2648 0.1750 24029TIP3 H228662 1.647 1.079 10.074 -2.1754 1.2319 -0.1477 24030TIP3 OH228663 10.095 1.911 8.279 -0.4241 0.4809 0.1410 24030TIP3 H128664 10.155 1.837 8.272 0.6677 1.4257 -1.1809 24030TIP3 H228665 10.115 1.951 8.364 -2.1447 -1.5957 1.6186 24031TIP3 OH228666 11.304 3.733 1.327 -0.5118 -0.2058 0.0351 24031TIP3 H128667 11.228 3.791 1.322 0.3888 1.1715 1.4386 24031TIP3 H228668 11.297 3.692 1.413 1.1123 1.1388 0.8660 24032TIP3 OH228669 0.825 9.434 0.825 0.4030 0.1291 0.2039 24032TIP3 H128670 0.909 9.407 0.862 0.1332 -1.7830 -0.4721 24032TIP3 H228671 0.839 9.432 0.730 0.2633 2.1671 0.1060 24033TIP3 OH228672 2.652 9.748 9.697 0.2150 -0.5349 0.1685 24033TIP3 H128673 2.724 9.788 9.746 -0.8917 0.3886 1.0866 24033TIP3 H228674 2.654 9.656 9.723 -0.7545 0.0366 2.5761 24034TIP3 OH228675 6.549 11.018 1.078 0.1082 0.2925 -0.1899 24034TIP3 H128676 6.524 10.957 1.147 -0.9739 -0.4281 -1.1722 24034TIP3 H228677 6.469 11.068 1.061 0.9468 1.9540 0.5275 24035TIP3 OH228678 0.629 0.611 10.909 -0.2530 -0.2465 -0.1230 24035TIP3 H128679 0.559 0.546 10.900 -1.2400 0.7231 0.3593 24035TIP3 H228680 0.709 0.559 10.922 -0.8126 -1.3809 -1.0203 24036TIP3 OH228681 6.043 5.912 11.936 0.3062 -0.5462 0.2487 24036TIP3 H128682 6.088 5.827 11.935 -1.1596 -1.3741 -2.3627 24036TIP3 H228683 6.065 5.949 12.022 -0.2228 -4.1992 2.1509 24037TIP3 OH228684 3.737 11.715 1.925 -0.0502 -0.2040 0.9515 24037TIP3 H128685 3.747 11.690 2.017 -0.5556 -2.7801 0.3762 24037TIP3 H228686 3.747 11.634 1.877 -1.7460 0.7327 -1.1532 24038TIP3 OH228687 8.870 6.889 11.080 -0.3639 0.0100 -0.1356 24038TIP3 H128688 8.931 6.963 11.085 -1.3341 0.7960 0.6424 24038TIP3 H228689 8.847 6.871 11.171 0.2028 -1.5751 -0.2859 24039TIP3 OH228690 0.022 5.569 9.590 0.4111 0.3667 -0.3134 24039TIP3 H128691 -0.036 5.500 9.557 -0.4139 0.7148 0.3537 24039TIP3 H228692 0.107 5.527 9.599 0.0558 -0.4115 -0.4630 24040TIP3 OH228693 7.620 0.917 10.354 -0.1089 -0.3040 -0.0826 24040TIP3 H128694 7.699 0.918 10.408 -0.9285 0.1027 1.1657 24040TIP3 H228695 7.549 0.897 10.416 -1.2699 1.4985 -0.7517 24041TIP3 OH228696 4.391 6.283 3.643 0.0902 0.2226 0.1116 24041TIP3 H128697 4.462 6.328 3.690 1.2039 -0.2949 -1.0262 24041TIP3 H228698 4.366 6.344 3.574 1.0414 -0.5220 -0.9232 24042TIP3 OH228699 5.081 10.006 4.479 0.6078 0.6440 -0.5294 24042TIP3 H128700 5.054 9.914 4.487 1.0829 0.6155 1.0604 24042TIP3 H228701 5.011 10.056 4.521 0.1251 1.0646 -1.8010 24043TIP3 OH228702 9.511 2.597 9.235 -1.3741 -0.1923 -0.3604 24043TIP3 H128703 9.537 2.640 9.154 0.5840 1.6336 1.1172 24043TIP3 H228704 9.430 2.641 9.261 -0.5525 1.1772 0.0045 24044TIP3 OH228705 2.987 2.237 12.689 -0.3916 -0.3994 -0.5259 24044TIP3 H128706 3.005 2.250 12.782 0.1401 -1.1333 -0.5194 24044TIP3 H228707 2.918 2.301 12.669 -0.1965 0.0687 0.2604 24045TIP3 OH228708 11.149 3.787 8.500 -0.3413 -0.0104 1.1256 24045TIP3 H128709 11.076 3.751 8.551 -2.3585 0.4280 -1.2962 24045TIP3 H228710 11.111 3.810 8.416 2.8246 -0.7292 -0.6701 24046TIP3 OH228711 11.295 5.319 9.198 -0.1617 0.0948 0.4787 24046TIP3 H128712 11.216 5.290 9.244 1.0357 -1.3233 1.6939 24046TIP3 H228713 11.332 5.240 9.160 0.1050 0.9158 -1.0939 24047TIP3 OH228714 6.339 2.383 9.347 -0.6032 -0.0103 0.4117 24047TIP3 H128715 6.264 2.366 9.404 -0.6072 1.2304 0.8177 24047TIP3 H228716 6.344 2.479 9.344 -0.2741 -0.0624 -1.2542 24048TIP3 OH228717 0.047 6.653 10.536 0.4318 -0.3261 0.8640 24048TIP3 H128718 -0.031 6.654 10.592 -0.1262 -0.4990 0.1063 24048TIP3 H228719 0.012 6.641 10.447 1.2439 0.6754 0.3910 24049TIP3 OH228720 10.518 0.070 11.219 -0.0786 -1.0582 0.5181 24049TIP3 H128721 10.600 0.111 11.191 -0.7975 0.8720 1.0187 24049TIP3 H228722 10.454 0.095 11.152 -0.4359 -1.8697 0.5421 24050TIP3 OH228723 11.161 6.562 12.154 -0.0857 0.0830 -0.5956 24050TIP3 H128724 11.225 6.502 12.193 1.9905 1.5544 -1.5128 24050TIP3 H228725 11.090 6.506 12.123 0.1481 -1.5117 1.5577 24051TIP3 OH228726 11.330 3.572 2.393 -0.1945 0.3489 -0.7008 24051TIP3 H128727 11.251 3.521 2.408 0.5422 -0.1829 1.7718 24051TIP3 H228728 11.306 3.661 2.418 -0.3625 0.4452 -1.1956 24052TIP3 OH228729 10.474 6.596 9.922 -0.2799 0.0002 0.0173 24052TIP3 H128730 10.405 6.642 9.875 -1.4555 -1.0815 0.5883 24052TIP3 H228731 10.521 6.664 9.969 -0.5886 0.8273 -0.8373 24053TIP3 OH228732 3.094 0.466 2.431 -0.0906 -0.3796 0.5685 24053TIP3 H128733 3.071 0.401 2.365 -0.6367 -0.0833 0.4597 24053TIP3 H228734 3.148 0.530 2.384 -1.2821 0.3490 0.1560 24054TIP3 OH228735 8.605 0.754 10.622 -0.3574 0.1105 0.3711 24054TIP3 H128736 8.684 0.706 10.648 -0.1167 0.2758 -0.0486 24054TIP3 H228737 8.633 0.809 10.549 -1.4019 -1.5825 -1.3785 24055TIP3 OH228738 2.587 4.870 1.135 -0.5822 -0.1406 -0.8094 24055TIP3 H128739 2.601 4.792 1.190 0.1705 0.6182 0.1160 24055TIP3 H228740 2.536 4.838 1.061 0.9811 -1.8633 -1.2424 24056TIP3 OH228741 3.103 7.066 12.633 0.7515 -0.3115 -0.0719 24056TIP3 H128742 3.105 6.988 12.579 0.9518 -0.1574 -0.2918 24056TIP3 H228743 3.187 7.109 12.617 0.2157 0.5200 -0.8127 24057TIP3 OH228744 11.191 2.936 4.566 0.2160 0.0281 -0.0956 24057TIP3 H128745 11.111 2.962 4.613 0.4957 -1.5081 1.3510 24057TIP3 H228746 11.260 2.990 4.603 0.3354 -0.7839 0.9375 24058TIP3 OH228747 8.567 10.297 11.653 0.0033 -0.2734 0.7043 24058TIP3 H128748 8.549 10.381 11.610 1.1227 -0.3918 -0.0269 24058TIP3 H228749 8.549 10.231 11.586 0.3999 -0.5419 0.8599 24059TIP3 OH228750 6.163 3.805 12.066 0.0381 -0.0960 0.0869 24059TIP3 H128751 6.258 3.817 12.067 0.0544 -0.1010 -0.6161 24059TIP3 H228752 6.132 3.870 12.003 -0.3292 -0.7560 -0.4178 24060TIP3 OH228753 0.621 10.070 4.482 0.3034 -0.4266 -0.0019 24060TIP3 H128754 0.534 10.092 4.514 0.2301 0.4272 -0.7587 24060TIP3 H228755 0.659 10.017 4.551 -0.3082 0.3520 0.9592 24061TIP3 OH228756 11.435 6.957 0.855 0.5104 0.3509 -0.2027 24061TIP3 H128757 11.388 6.950 0.772 1.5305 1.1734 -0.8801 24061TIP3 H228758 11.383 7.018 0.908 0.6361 0.9868 -0.8083 24062TIP3 OH228759 9.843 3.135 11.621 -0.4222 -0.0750 0.5673 24062TIP3 H128760 9.818 3.096 11.705 1.1632 -0.3771 0.9267 24062TIP3 H228761 9.883 3.219 11.644 -0.6853 0.2000 0.0452 24063TIP3 OH228762 11.836 3.050 12.629 0.5786 -0.0174 -0.0894 24063TIP3 H128763 11.905 3.104 12.591 0.1851 2.0152 1.8689 24063TIP3 H228764 11.881 2.997 12.695 0.2568 1.9920 1.8615 24064TIP3 OH228765 9.575 9.879 12.149 -0.2483 0.3540 0.1567 24064TIP3 H128766 9.483 9.887 12.173 -1.0399 0.2910 -2.5199 24064TIP3 H228767 9.604 9.969 12.135 -0.4058 0.3032 -0.5616 24065TIP3 OH228768 7.697 4.464 8.719 0.3856 -0.1553 0.0266 24065TIP3 H128769 7.629 4.403 8.689 0.7901 0.3062 -1.9591 24065TIP3 H228770 7.767 4.408 8.750 -0.3815 -0.6521 0.9205 24066TIP3 OH228771 3.672 10.402 0.553 0.0678 -0.6607 0.0056 24066TIP3 H128772 3.654 10.402 0.459 -0.3657 0.3722 0.0824 24066TIP3 H228773 3.689 10.310 0.573 -1.8040 -1.2302 -0.7178 24067TIP3 OH228774 11.580 7.247 2.098 -0.7742 -0.4356 0.1545 24067TIP3 H128775 11.562 7.275 2.188 0.2515 -0.3982 0.3651 24067TIP3 H228776 11.675 7.233 2.097 -0.4115 1.6891 -1.5114 24068TIP3 OH228777 4.498 7.712 3.785 -0.1825 0.3097 -0.0353 24068TIP3 H128778 4.501 7.807 3.779 2.3367 0.2662 -0.7607 24068TIP3 H228779 4.484 7.693 3.877 -0.3595 1.3922 0.1671 24069TIP3 OH228780 11.142 7.777 11.447 -0.5994 -0.1728 -0.0855 24069TIP3 H128781 11.052 7.754 11.426 -0.5850 0.7142 -1.2085 24069TIP3 H228782 11.193 7.744 11.373 0.0292 -0.8178 0.6197 24070TIP3 OH228783 9.068 2.869 3.296 0.4728 -0.5355 -0.0218 24070TIP3 H128784 8.979 2.897 3.319 -0.0806 -2.9924 1.2637 24070TIP3 H228785 9.120 2.949 3.299 -1.5236 0.8405 0.0483 24071TIP3 OH228786 11.898 2.128 3.212 -0.5556 0.5096 -0.5392 24071TIP3 H128787 11.946 2.200 3.171 -1.1940 0.2565 -1.7941 24071TIP3 H228788 11.806 2.153 3.204 -0.8015 -0.5184 -1.1788 24072TIP3 OH228789 0.937 11.670 4.697 -0.0829 0.6445 0.1026 24072TIP3 H128790 1.014 11.615 4.682 -1.2240 -2.4372 4.0045 24072TIP3 H228791 0.970 11.745 4.746 0.7517 0.7780 -0.6310 24073TIP3 OH228792 6.891 5.243 2.736 -0.4867 -0.2456 -0.1327 24073TIP3 H128793 6.826 5.289 2.683 0.6005 0.6201 -0.7569 24073TIP3 H228794 6.900 5.158 2.694 -0.5485 -0.0330 -0.5800 24074TIP3 OH228795 10.059 10.244 10.790 0.2127 -0.4857 0.5463 24074TIP3 H128796 10.038 10.328 10.749 -0.5937 -0.6635 0.5678 24074TIP3 H228797 10.144 10.258 10.831 0.7773 -0.1294 -0.6848 24075TIP3 OH228798 5.917 7.563 10.622 -0.0670 0.1842 0.1878 24075TIP3 H128799 5.923 7.503 10.697 -0.2465 -0.6936 -0.4813 24075TIP3 H228800 5.974 7.636 10.645 -1.0027 0.4885 1.6883 24076TIP3 OH228801 3.271 7.674 2.412 -0.3948 0.3677 -0.0291 24076TIP3 H128802 3.198 7.695 2.471 1.4417 1.5520 1.9839 24076TIP3 H228803 3.288 7.581 2.427 -1.0432 0.2470 -0.0091 24077TIP3 OH228804 2.498 8.798 8.182 0.0915 -0.1155 0.1243 24077TIP3 H128805 2.453 8.716 8.205 0.1648 -0.4130 -0.7546 24077TIP3 H228806 2.589 8.772 8.166 0.0307 0.0693 -0.5378 24078TIP3 OH228807 11.086 3.306 0.330 -0.0636 -0.3087 0.2951 24078TIP3 H128808 11.009 3.361 0.317 0.8288 0.9959 0.3738 24078TIP3 H228809 11.097 3.303 0.425 0.5787 0.3760 0.2482 24079TIP3 OH228810 2.185 8.514 2.841 0.4514 0.0698 0.3077 24079TIP3 H128811 2.214 8.452 2.774 -3.2445 -0.5565 -0.9696 24079TIP3 H228812 2.190 8.599 2.799 -0.8050 -0.1968 -0.4283 24080TIP3 OH228813 6.073 7.683 0.920 -0.2702 0.2361 0.3591 24080TIP3 H128814 6.042 7.773 0.909 1.1939 0.8171 0.8498 24080TIP3 H228815 6.168 7.690 0.929 0.0395 -1.4830 -0.9158 24081TIP3 OH228816 3.195 9.757 12.212 -0.1994 -0.3358 -0.3393 24081TIP3 H128817 3.117 9.801 12.246 -0.3923 -2.1800 1.8138 24081TIP3 H228818 3.163 9.706 12.137 -0.5635 0.7013 -0.9084 24082TIP3 OH228819 10.693 11.459 8.417 -0.0615 0.6839 -0.3228 24082TIP3 H128820 10.675 11.488 8.506 -0.8426 0.3218 -0.3617 24082TIP3 H228821 10.657 11.371 8.412 1.6972 -0.0766 -0.4151 24083TIP3 OH228822 11.707 1.297 12.568 -0.3615 0.7557 0.7080 24083TIP3 H128823 11.768 1.332 12.502 0.6104 -0.2051 1.0645 24083TIP3 H228824 11.762 1.278 12.644 -0.8852 -1.1633 0.6600 24084TIP3 OH228825 2.467 2.649 3.497 0.2411 -0.1227 0.1829 24084TIP3 H128826 2.410 2.606 3.433 -1.2573 1.7405 0.2086 24084TIP3 H228827 2.467 2.590 3.572 -0.0796 -1.0727 -0.5425 24085TIP3 OH228828 4.682 4.268 3.863 -0.0386 0.2876 -0.0450 24085TIP3 H128829 4.738 4.236 3.933 -0.6300 -0.2838 0.1794 24085TIP3 H228830 4.604 4.301 3.907 -0.2399 0.3038 -0.4043 24086TIP3 OH228831 1.414 3.418 0.929 0.5869 -0.4276 0.5381 24086TIP3 H128832 1.492 3.468 0.905 0.3206 -1.0257 -1.8000 24086TIP3 H228833 1.341 3.466 0.889 -0.5980 1.0826 4.0642 24087TIP3 OH228834 10.943 10.166 8.847 -0.2432 -0.4005 0.2446 24087TIP3 H128835 11.028 10.129 8.869 -0.6185 -1.2267 0.3666 24087TIP3 H228836 10.959 10.259 8.833 0.3714 -0.2404 1.8991 24088TIP3 OH228837 8.754 3.817 3.032 -0.2687 -0.3446 0.5202 24088TIP3 H128838 8.782 3.905 3.057 -0.7320 0.0505 -0.3248 24088TIP3 H228839 8.760 3.816 2.936 0.1594 -1.3773 0.5444 24089TIP3 OH228840 4.672 0.274 1.279 -1.0156 -0.5900 0.0896 24089TIP3 H128841 4.750 0.329 1.292 -1.0288 -0.7447 0.8517 24089TIP3 H228842 4.599 0.336 1.280 -0.9796 -0.5483 0.3521 24090TIP3 OH228843 8.489 7.651 8.153 0.1626 0.0350 0.2723 24090TIP3 H128844 8.575 7.684 8.130 -0.0920 0.0114 -0.7619 24090TIP3 H228845 8.442 7.645 8.070 -0.6057 -0.6055 0.7325 24091TIP3 OH228846 10.185 1.841 9.761 -0.0041 -0.1242 0.0904 24091TIP3 H128847 10.250 1.902 9.725 -0.5345 -0.3759 -1.3452 24091TIP3 H228848 10.133 1.814 9.686 -1.1733 -0.6730 1.0656 24092TIP3 OH228849 0.709 11.451 2.908 -0.1143 -0.0043 0.4242 24092TIP3 H128850 0.661 11.525 2.947 1.1786 1.4322 -0.5836 24092TIP3 H228851 0.799 11.483 2.899 0.2721 -1.3662 -0.9592 24093TIP3 OH228852 5.179 0.251 10.583 0.3451 0.3377 -0.1229 24093TIP3 H128853 5.220 0.164 10.585 1.0809 0.6905 0.7135 24093TIP3 H228854 5.088 0.234 10.557 0.6868 -0.5946 -0.7466 24094TIP3 OH228855 2.639 9.514 1.290 -0.0228 -0.6286 0.8472 24094TIP3 H128856 2.597 9.574 1.228 -0.3709 -0.9405 0.7748 24094TIP3 H228857 2.726 9.551 1.304 -0.1649 -0.2123 0.6567 24095TIP3 OH228858 4.908 7.605 11.665 -0.1923 0.2197 -0.4913 24095TIP3 H128859 4.865 7.625 11.748 0.9899 0.4788 0.0784 24095TIP3 H228860 4.967 7.678 11.650 1.0588 -0.7592 -0.5468 24096TIP3 OH228861 8.829 11.618 8.265 -1.0009 0.2157 0.1617 24096TIP3 H128862 8.834 11.662 8.180 0.5951 0.9735 0.6131 24096TIP3 H228863 8.861 11.529 8.249 1.9172 1.1218 0.4103 24097TIP3 OH228864 1.203 8.019 8.432 0.3133 -0.5499 -0.6261 24097TIP3 H128865 1.276 7.979 8.385 -0.6071 -0.1812 -2.4441 24097TIP3 H228866 1.135 8.029 8.367 -1.8282 -1.9013 1.2554 24098TIP3 OH228867 9.425 9.844 10.735 -0.2028 -0.3710 -0.0048 24098TIP3 H128868 9.485 9.771 10.754 -1.9996 -1.8940 0.0627 24098TIP3 H228869 9.346 9.802 10.701 -0.7391 1.6682 -1.4691 24099TIP3 OH228870 3.499 7.012 0.425 0.5409 -0.0622 0.0325 24099TIP3 H128871 3.551 6.936 0.397 0.6186 -0.7124 1.7931 24099TIP3 H228872 3.563 7.082 0.434 0.6553 -0.0915 -0.5344 24100TIP3 OH228873 9.824 3.120 4.895 -0.5475 -0.0610 -0.1081 24100TIP3 H128874 9.779 3.149 4.974 0.3309 -0.7848 0.6797 24100TIP3 H228875 9.843 3.201 4.847 -0.9885 0.3964 0.4734 24101TIP3 OH228876 0.630 3.649 11.497 0.0183 0.0493 -0.1877 24101TIP3 H128877 0.717 3.687 11.502 0.5535 -1.1801 0.1227 24101TIP3 H228878 0.644 3.558 11.471 -1.1126 -0.3610 0.5411 24102TIP3 OH228879 1.798 0.167 3.881 -0.1212 -0.1591 -0.3531 24102TIP3 H128880 1.727 0.231 3.892 -0.0875 -0.3671 1.3130 24102TIP3 H228881 1.852 0.203 3.811 -1.6067 0.2329 -1.3507 24103TIP3 OH228882 7.326 0.207 2.788 -0.0614 -0.1299 0.3021 24103TIP3 H128883 7.352 0.299 2.796 0.6283 -0.2523 -0.4479 24103TIP3 H228884 7.231 0.210 2.778 0.1134 0.6218 -1.4220 24104TIP3 OH228885 11.346 10.650 9.955 -0.5077 0.4693 0.0349 24104TIP3 H128886 11.393 10.717 10.005 1.0550 1.1145 -2.1615 24104TIP3 H228887 11.412 10.613 9.897 -1.8142 -1.6050 -0.2361 24105TIP3 OH228888 6.354 10.571 2.721 -0.1196 0.0462 -0.2181 24105TIP3 H128889 6.346 10.500 2.783 2.0267 0.2704 0.4062 24105TIP3 H228890 6.447 10.593 2.722 -0.5449 2.1472 -1.1822 24106TIP3 OH228891 1.943 4.968 12.640 -0.4381 -0.0567 -0.0313 24106TIP3 H128892 1.932 5.062 12.622 -0.2828 -0.2847 -1.4682 24106TIP3 H228893 2.032 4.960 12.674 -0.2879 0.2690 -0.3388 24107TIP3 OH228894 10.994 11.646 10.100 0.0526 -0.4836 -0.0961 24107TIP3 H128895 11.057 11.675 10.165 -1.2388 -0.0396 0.9869 24107TIP3 H228896 11.034 11.669 10.016 0.5512 1.4191 0.6135 24108TIP3 OH228897 6.415 10.111 12.862 0.2805 -0.2637 -0.2111 24108TIP3 H128898 6.474 10.149 12.797 -0.5072 0.0891 -0.7321 24108TIP3 H228899 6.465 10.038 12.900 1.0400 0.0203 -0.6494 24109TIP3 OH228900 11.082 5.431 8.655 -0.0153 -0.1928 0.3493 24109TIP3 H128901 11.133 5.359 8.619 0.4136 1.2623 -2.1478 24109TIP3 H228902 11.093 5.503 8.593 -3.2479 0.9527 0.8660 24110TIP3 OH228903 11.690 1.687 10.825 0.8119 -0.0598 0.2456 24110TIP3 H128904 11.657 1.603 10.858 0.3871 0.3931 1.0027 24110TIP3 H228905 11.750 1.663 10.755 -0.0067 -0.9728 -0.1730 24111TIP3 OH228906 5.759 3.618 12.548 -0.2485 -0.2047 -0.0441 24111TIP3 H128907 5.728 3.530 12.571 -1.3759 -0.8557 -3.4290 24111TIP3 H228908 5.848 3.622 12.582 -0.1471 -2.6985 0.1808 24112TIP3 OH228909 2.371 0.630 10.981 -0.2585 -0.4239 -0.0361 24112TIP3 H128910 2.351 0.607 10.891 -1.5482 -0.9477 0.3723 24112TIP3 H228911 2.466 0.622 10.987 0.0894 1.4687 -1.8443 24113TIP3 OH228912 0.198 3.528 0.755 -0.0488 0.0121 0.5647 24113TIP3 H128913 0.190 3.541 0.660 -3.1223 -3.8730 0.0389 24113TIP3 H228914 0.290 3.503 0.768 0.4110 0.5361 -1.3403 24114TIP3 OH228915 3.604 10.415 0.294 -0.0258 0.1634 0.4898 24114TIP3 H128916 3.666 10.405 0.222 -1.7090 0.3806 -1.0701 24114TIP3 H228917 3.552 10.334 0.292 -0.8377 0.6677 0.7081 24115TIP3 OH228918 9.373 7.644 9.137 -0.2843 -0.7054 -0.2055 24115TIP3 H128919 9.376 7.713 9.071 0.8669 -0.2628 0.2733 24115TIP3 H228920 9.465 7.622 9.153 -0.5863 -1.5173 0.5050 24116TIP3 OH228921 5.658 2.768 10.645 -0.5835 0.3791 0.0219 24116TIP3 H128922 5.656 2.769 10.740 -1.0036 -0.3248 0.0316 24116TIP3 H228923 5.566 2.758 10.619 -0.2697 -2.6698 -0.3653 24117TIP3 OH228924 10.919 10.050 2.388 -0.1593 -0.4974 0.9477 24117TIP3 H128925 10.847 10.112 2.395 -0.2040 -0.5581 1.0223 24117TIP3 H228926 10.892 9.975 2.440 -0.3447 -0.8084 0.4125 24118TIP3 OH228927 11.445 4.622 2.002 -0.2072 0.0912 0.5147 24118TIP3 H128928 11.513 4.684 2.029 -0.9879 0.7697 0.9932 24118TIP3 H228929 11.482 4.576 1.927 0.5607 0.8451 0.4185 24119TIP3 OH228930 8.835 4.877 0.438 -0.1430 -0.3704 0.3827 24119TIP3 H128931 8.793 4.960 0.419 0.2518 -0.4058 -0.7741 24119TIP3 H228932 8.771 4.827 0.489 -0.5228 0.4862 0.7568 24120TIP3 OH228933 3.812 6.709 11.329 0.3342 -0.3383 -0.9055 24120TIP3 H128934 3.754 6.772 11.373 -0.3147 0.2857 -2.5607 24120TIP3 H228935 3.892 6.711 11.380 -0.4068 0.2819 0.2854 24121TIP3 OH228936 4.228 9.841 12.135 0.0877 0.0332 0.4090 24121TIP3 H128937 4.225 9.922 12.187 0.7675 0.3536 -0.0278 24121TIP3 H228938 4.241 9.771 12.199 0.8358 0.4129 0.6863 24122TIP3 OH228939 7.689 5.155 9.208 -0.3078 0.3788 -0.1128 24122TIP3 H128940 7.603 5.197 9.212 -0.2094 0.5000 0.8891 24122TIP3 H228941 7.669 5.062 9.198 -0.6201 0.1664 2.0728 24123TIP3 OH228942 11.898 7.374 1.336 0.2113 0.4817 -0.2589 24123TIP3 H128943 11.863 7.285 1.343 -1.1890 0.9033 -1.4436 24123TIP3 H228944 11.868 7.419 1.415 -0.5948 0.3876 -0.5038 24124TIP3 OH228945 4.121 11.837 3.337 -0.4617 0.4445 0.6364 24124TIP3 H128946 4.155 11.771 3.277 0.5824 -0.0970 1.7935 24124TIP3 H228947 4.040 11.798 3.371 0.0544 -0.1645 1.1786 24125TIP3 OH228948 9.756 3.651 3.510 -0.0001 -0.4694 0.5344 24125TIP3 H128949 9.761 3.571 3.563 -0.7164 -0.7062 0.2576 24125TIP3 H228950 9.662 3.673 3.509 0.1591 0.2298 0.3928 24126TIP3 OH228951 8.416 3.287 1.713 -0.3089 -0.2514 -0.5126 24126TIP3 H128952 8.486 3.342 1.748 -1.0033 -0.5055 1.3973 24126TIP3 H228953 8.342 3.346 1.702 -0.6020 -0.4900 0.1068 24127TIP3 OH228954 11.461 8.077 1.954 0.4044 0.4589 -0.2850 24127TIP3 H128955 11.462 8.172 1.966 -1.2037 0.4633 0.1318 24127TIP3 H228956 11.450 8.065 1.860 2.8598 0.6093 -0.6480 24128TIP3 OH228957 5.975 4.665 12.511 -0.2324 -0.5909 0.1370 24128TIP3 H128958 5.922 4.636 12.437 -1.3435 1.7102 -0.0571 24128TIP3 H228959 6.062 4.680 12.475 -0.3894 -0.8703 -0.3610 24129TIP3 OH228960 11.661 2.028 10.820 0.0273 -0.1595 0.0454 24129TIP3 H128961 11.731 2.083 10.785 0.4831 -0.7426 0.0295 24129TIP3 H228962 11.583 2.054 10.771 0.5397 -0.5732 -1.0242 24130TIP3 OH228963 10.717 11.103 10.901 0.0292 -0.3436 0.6094 24130TIP3 H128964 10.672 11.027 10.864 0.3340 -0.4217 0.3931 24130TIP3 H228965 10.701 11.174 10.839 1.6614 -0.8025 -0.4043 24131TIP3 OH228966 11.755 10.030 12.029 -0.6345 0.1316 0.0407 24131TIP3 H128967 11.812 9.955 12.013 -0.7828 0.1983 -0.8323 24131TIP3 H228968 11.709 10.008 12.110 2.4008 1.1634 2.2364 24132TIP3 OH228969 7.789 7.705 1.203 -0.7472 -0.0414 -0.4263 24132TIP3 H128970 7.836 7.664 1.131 -0.4245 0.4164 -0.4803 24132TIP3 H228971 7.852 7.766 1.242 -0.4828 -1.2176 1.0813 24133TIP3 OH228972 4.800 0.180 0.714 -0.3582 -0.0801 0.1833 24133TIP3 H128973 4.802 0.226 0.629 1.0638 -0.6794 -0.1299 24133TIP3 H228974 4.711 0.194 0.746 -0.0239 2.8507 0.0841 24134TIP3 OH228975 10.228 2.350 2.488 0.0694 -0.0023 0.1377 24134TIP3 H128976 10.166 2.399 2.542 0.2206 0.6493 -0.2702 24134TIP3 H228977 10.241 2.268 2.536 -2.1684 -0.7727 -0.4564 24135TIP3 OH228978 9.182 2.579 9.985 0.5451 0.1488 0.0504 24135TIP3 H128979 9.246 2.647 10.005 0.4013 0.5768 -0.8892 24135TIP3 H228980 9.106 2.627 9.952 -0.9185 -0.2111 2.6345 24136TIP3 OH228981 11.618 4.676 3.762 0.4011 -0.4056 -0.2801 24136TIP3 H128982 11.653 4.693 3.850 0.8125 -0.6927 -0.3896 24136TIP3 H228983 11.623 4.760 3.717 1.0906 -0.4816 -0.3458 24137TIP3 OH228984 3.301 11.023 3.214 0.4626 -0.5082 -0.6176 24137TIP3 H128985 3.371 11.088 3.222 0.3504 -0.3917 -0.5945 24137TIP3 H228986 3.220 11.073 3.221 0.3501 -0.8955 1.4007 24138TIP3 OH228987 11.313 5.153 3.576 -0.2334 -0.5663 0.3598 24138TIP3 H128988 11.318 5.117 3.664 0.7540 0.0911 0.5934 24138TIP3 H228989 11.275 5.082 3.523 0.6980 -1.5802 0.9945 24139TIP3 OH228990 8.795 8.326 12.189 0.0908 -0.3089 -0.4174 24139TIP3 H128991 8.724 8.358 12.133 0.3562 -0.3702 -0.7952 24139TIP3 H228992 8.752 8.300 12.270 -0.1253 1.1399 -0.0307 24140TIP3 OH228993 3.297 11.045 12.862 -0.0945 1.0969 -0.2740 24140TIP3 H128994 3.269 11.079 12.946 -2.0387 0.7198 -0.7361 24140TIP3 H228995 3.383 11.086 12.847 -0.4631 2.4518 1.1083 24141TIP3 OH228996 11.016 0.050 2.391 0.3934 0.5854 0.5538 24141TIP3 H128997 10.992 0.137 2.360 -0.0870 -0.3711 -1.9807 24141TIP3 H228998 10.949 0.029 2.457 0.1834 1.8704 0.7780 24142TIP3 OH228999 9.358 5.607 3.991 0.5124 0.1171 -0.9755 24142TIP3 H129000 9.318 5.692 4.012 -0.6479 -0.3434 -1.2457 24142TIP3 H229001 9.357 5.603 3.895 -4.1834 -2.2483 -1.1180 24143TIP3 OH229002 9.221 6.826 9.950 -0.3216 0.3378 0.3182 24143TIP3 H129003 9.148 6.822 9.888 -1.5321 0.2074 1.6961 24143TIP3 H229004 9.224 6.738 9.989 -2.2043 1.4043 3.2404 24144TIP3 OH229005 0.549 4.641 2.145 -0.2590 0.2422 -0.1466 24144TIP3 H129006 0.637 4.608 2.128 -0.3397 0.2612 -0.6283 24144TIP3 H229007 0.500 4.617 2.066 -0.7531 -0.0084 0.2369 24145TIP3 OH229008 10.815 3.406 9.253 -0.2523 0.0388 -0.2838 24145TIP3 H129009 10.889 3.399 9.313 -0.5151 0.0679 0.0446 24145TIP3 H229010 10.854 3.394 9.166 0.4715 2.0174 -0.2942 24146TIP3 OH229011 10.286 9.981 12.460 0.0502 0.8380 -0.4036 24146TIP3 H129012 10.221 9.966 12.391 0.2469 1.0212 -0.6313 24146TIP3 H229013 10.234 9.996 12.539 -0.1695 0.2382 -0.4304 24147TIP3 OH229014 0.812 7.571 9.844 -0.2569 0.2448 0.0413 24147TIP3 H129015 0.772 7.572 9.930 1.9638 -0.3189 1.1568 24147TIP3 H229016 0.786 7.654 9.804 1.5350 2.2278 2.6971 24148TIP3 OH229017 9.252 9.659 10.982 0.2601 0.1997 0.0591 24148TIP3 H129018 9.340 9.624 10.991 -0.6259 -2.4600 -0.6189 24148TIP3 H229019 9.251 9.702 10.896 0.7425 -0.2395 -0.1679 24149TIP3 OH229020 10.829 6.843 11.234 -0.4804 0.8403 0.0260 24149TIP3 H129021 10.763 6.861 11.167 -0.8336 -0.0647 0.1075 24149TIP3 H229022 10.778 6.835 11.315 -0.1213 1.3455 0.3091 24150TIP3 OH229023 7.292 5.885 1.166 -0.1676 0.2669 -0.1416 24150TIP3 H129024 7.353 5.817 1.193 0.9814 0.5491 -1.8274 24150TIP3 H229025 7.206 5.851 1.187 0.3788 -1.7280 -0.9559 24151TIP3 OH229026 8.781 11.358 12.411 0.2221 0.5472 -0.4968 24151TIP3 H129027 8.694 11.377 12.444 0.0764 -1.0528 0.1285 24151TIP3 H229028 8.835 11.345 12.489 -0.1233 -3.2442 -0.6682 24152TIP3 OH229029 11.661 3.400 4.984 -0.4123 -0.0754 -0.2519 24152TIP3 H129030 11.658 3.314 5.026 -1.5273 1.3852 3.0369 24152TIP3 H229031 11.745 3.437 5.012 -1.3607 1.0921 1.2019 24153TIP3 OH229032 1.751 3.808 8.398 0.4623 -0.0313 -0.4917 24153TIP3 H129033 1.667 3.765 8.419 1.1934 -1.2832 -0.0420 24153TIP3 H229034 1.774 3.774 8.312 1.7594 -1.7631 0.4719 24154TIP3 OH229035 8.762 8.617 0.172 -0.3267 0.5203 0.2753 24154TIP3 H129036 8.799 8.705 0.176 0.8100 0.1213 -0.7036 24154TIP3 H229037 8.805 8.577 0.096 1.8036 -1.9891 2.5861 24155TIP3 OH229038 8.543 1.034 2.716 -0.6921 0.3860 -0.1124 24155TIP3 H129039 8.638 1.047 2.707 -0.3652 -1.1149 0.8069 24155TIP3 H229040 8.505 1.098 2.656 0.9173 0.6792 -0.8921 24156TIP3 OH229041 3.334 1.206 10.052 -0.3135 0.0749 -0.7062 24156TIP3 H129042 3.305 1.297 10.051 1.7120 0.8043 0.9248 24156TIP3 H229043 3.351 1.186 10.144 0.9782 -1.3824 -1.2114 24157TIP3 OH229044 4.905 10.277 4.615 -0.6154 -0.6729 0.3101 24157TIP3 H129045 4.939 10.365 4.631 0.9454 -1.0991 -0.4634 24157TIP3 H229046 4.815 10.291 4.585 -0.2035 0.7057 -0.3768 24158TIP3 OH229047 2.651 7.050 10.150 0.0401 0.1289 0.4209 24158TIP3 H129048 2.573 7.106 10.138 0.5667 0.7027 -0.3806 24158TIP3 H229049 2.721 7.112 10.169 0.1561 -0.4407 2.0033 24159TIP3 OH229050 8.106 3.326 10.597 -0.7739 0.0899 -0.1197 24159TIP3 H129051 8.171 3.277 10.546 -1.5594 -0.5927 -0.4989 24159TIP3 H229052 8.032 3.335 10.537 -0.1943 2.9319 -0.5406 24160TIP3 OH229053 2.036 0.127 1.781 0.3346 -0.3470 -0.1293 24160TIP3 H129054 1.963 0.153 1.836 1.6732 1.4595 0.9175 24160TIP3 H229055 2.001 0.059 1.724 -1.7693 -0.4921 1.2434 24161TIP3 OH229056 5.848 8.249 4.201 0.3723 -0.1875 0.3163 24161TIP3 H129057 5.826 8.234 4.293 -0.1069 -0.9921 0.0870 24161TIP3 H229058 5.849 8.344 4.191 -0.2063 -0.1001 1.0005 24162TIP3 OH229059 5.168 4.021 3.164 -0.2329 0.0214 0.4266 24162TIP3 H129060 5.126 4.013 3.250 0.5939 1.0901 0.9427 24162TIP3 H229061 5.258 3.993 3.178 0.0270 0.6291 0.0211 24163TIP3 OH229062 4.984 9.826 11.840 0.2873 0.3787 -0.4601 24163TIP3 H129063 5.057 9.887 11.829 0.7117 -0.3187 -1.5736 24163TIP3 H229064 4.952 9.844 11.929 2.4667 -0.0327 0.4527 24164TIP3 OH229065 4.319 4.772 0.715 0.1294 -0.2532 -0.4344 24164TIP3 H129066 4.400 4.823 0.721 0.9389 -1.4487 -0.9329 24164TIP3 H229067 4.249 4.838 0.722 1.1324 0.8512 -0.4626 24165TIP3 OH229068 0.060 4.245 0.924 0.3578 -0.3117 0.0110 24165TIP3 H129069 0.109 4.243 0.842 -0.0448 -0.0421 -0.2423 24165TIP3 H229070 0.126 4.229 0.992 1.0175 1.1305 -0.2355 24166TIP3 OH229071 7.245 8.666 11.747 -0.1260 0.2059 -0.7530 24166TIP3 H129072 7.182 8.738 11.757 -0.6630 -0.0111 -2.3931 24166TIP3 H229073 7.326 8.709 11.719 0.3097 0.4151 0.7432 24167TIP3 OH229074 3.520 10.997 2.811 0.4958 -0.4880 -0.0458 24167TIP3 H129075 3.595 11.056 2.800 2.5604 -2.4348 2.3170 24167TIP3 H229076 3.547 10.916 2.768 -1.0399 -0.7061 -0.6652 24168TIP3 OH229077 1.821 7.695 4.546 -0.0869 0.0743 0.1688 24168TIP3 H129078 1.768 7.746 4.607 -0.7312 -0.8635 0.4174 24168TIP3 H229079 1.845 7.616 4.595 -0.1160 -0.4157 -0.5928 24169TIP3 OH229080 9.186 8.196 12.476 0.0796 -0.2908 -0.4608 24169TIP3 H129081 9.265 8.193 12.531 1.3181 -2.1095 -2.2069 24169TIP3 H229082 9.151 8.284 12.489 1.5762 0.0892 1.4738 24170TIP3 OH229083 4.697 6.554 2.844 -0.3087 0.8560 -0.4637 24170TIP3 H129084 4.663 6.630 2.890 0.5890 0.9947 0.0027 24170TIP3 H229085 4.662 6.479 2.893 -0.4953 0.9794 -0.4061 24171TIP3 OH229086 4.422 11.349 11.679 -0.2404 -0.4160 0.0528 24171TIP3 H129087 4.332 11.365 11.653 -0.1418 0.8529 0.4395 24171TIP3 H229088 4.460 11.301 11.605 -0.5938 1.0991 -1.1663 24172TIP3 OH229089 2.913 5.370 1.528 -0.2136 -0.3616 0.1830 24172TIP3 H129090 2.890 5.278 1.518 1.0459 -0.6578 -0.2513 24172TIP3 H229091 2.971 5.388 1.454 -0.0621 0.6436 0.5281 24173TIP3 OH229092 10.029 7.913 11.360 0.4838 -0.0172 0.0008 24173TIP3 H129093 10.106 7.946 11.314 -0.7242 2.2560 -0.5891 24173TIP3 H229094 10.040 7.944 11.450 2.3702 -3.6220 1.1717 24174TIP3 OH229095 9.239 6.405 11.901 0.0171 0.6568 0.6813 24174TIP3 H129096 9.197 6.487 11.929 -0.1873 0.6606 0.3603 24174TIP3 H229097 9.277 6.425 11.815 0.8745 0.7222 1.0580 24175TIP3 OH229098 0.929 6.467 1.936 -0.0643 0.4374 0.1734 24175TIP3 H129099 0.943 6.441 2.027 -0.7255 0.0927 0.1845 24175TIP3 H229100 0.985 6.409 1.886 -0.3701 0.0177 0.3060 24176TIP3 OH229101 5.230 5.346 2.682 0.2449 -0.3575 0.3307 24176TIP3 H129102 5.257 5.255 2.687 0.0410 -0.4826 -0.6620 24176TIP3 H229103 5.260 5.376 2.596 1.0502 0.7577 0.9632 24177TIP3 OH229104 8.511 9.245 11.147 0.2494 0.0085 1.5546 24177TIP3 H129105 8.433 9.259 11.093 0.0934 -1.6702 1.2987 24177TIP3 H229106 8.572 9.314 11.119 -0.1236 -0.3442 -0.2375 24178TIP3 OH229107 3.337 8.986 11.450 0.6719 -0.0997 -0.3195 24178TIP3 H129108 3.296 8.912 11.406 0.2658 0.0962 -0.2731 24178TIP3 H229109 3.429 8.982 11.423 0.6492 -0.6050 -0.3336 24179TIP3 OH229110 4.371 0.172 2.450 -0.6788 0.4389 0.4358 24179TIP3 H129111 4.284 0.198 2.420 -0.7127 0.8179 0.8575 24179TIP3 H229112 4.406 0.119 2.379 -1.5493 -0.3494 0.5720 24180TIP3 OH229113 7.156 4.884 0.018 -0.1700 0.2629 -0.0482 24180TIP3 H129114 7.128 4.837 0.097 0.7151 -0.0424 0.0931 24180TIP3 H229115 7.230 4.937 0.047 0.3765 -0.1099 -0.7391 24181TIP3 OH229116 6.431 2.926 3.785 -0.1040 0.1964 0.1176 24181TIP3 H129117 6.521 2.956 3.795 -0.6011 1.3255 1.4070 24181TIP3 H229118 6.377 3.005 3.794 -1.3738 -0.8215 2.3771 24182TIP3 OH229119 9.584 7.624 0.617 0.4152 0.0771 0.3660 24182TIP3 H129120 9.606 7.697 0.675 -0.2408 2.1733 -1.8453 24182TIP3 H229121 9.648 7.629 0.546 -0.2415 -0.8950 -0.3198 24183TIP3 OH229122 1.930 1.122 11.093 0.1521 0.7553 0.1928 24183TIP3 H129123 1.988 1.146 11.166 0.6465 1.8287 -0.5203 24183TIP3 H229124 1.844 1.154 11.118 0.1071 0.2331 0.7281 24184TIP3 OH229125 9.732 1.826 12.739 -0.3674 -0.0789 -0.3997 24184TIP3 H129126 9.656 1.826 12.797 -0.1906 0.0086 -0.1660 24184TIP3 H229127 9.715 1.897 12.677 0.2148 0.9538 0.5795 24185TIP3 OH229128 7.018 10.681 1.606 -0.9202 -0.3547 0.6047 24185TIP3 H129129 6.980 10.712 1.524 -0.3329 -0.0702 0.4391 24185TIP3 H229130 6.943 10.673 1.665 -1.1435 1.0777 0.5588 24186TIP3 OH229131 2.276 8.954 10.950 0.0843 -0.6385 -0.5348 24186TIP3 H129132 2.226 9.013 11.006 2.0874 1.1121 -0.4677 24186TIP3 H229133 2.215 8.883 10.928 -2.7588 1.9208 -1.4747 24187TIP3 OH229134 5.280 0.130 10.321 -0.3335 -0.0322 0.2498 24187TIP3 H129135 5.219 0.076 10.271 -2.7644 2.1596 0.5911 24187TIP3 H229136 5.253 0.120 10.412 1.2256 -0.6292 0.6711 24188TIP3 OH229137 8.294 9.825 0.372 0.6756 0.1485 0.2183 24188TIP3 H129138 8.374 9.823 0.425 1.7653 0.6890 -1.3400 24188TIP3 H229139 8.325 9.812 0.283 -0.9906 0.4453 -0.4230 24189TIP3 OH229140 6.659 1.706 2.395 -0.2002 0.3833 0.3888 24189TIP3 H129141 6.585 1.762 2.419 -0.4942 1.0435 -1.8130 24189TIP3 H229142 6.735 1.766 2.396 -0.4722 0.8339 -1.7103 24190TIP3 OH229143 1.281 10.354 7.991 0.3929 0.6681 -0.2669 24190TIP3 H129144 1.242 10.439 7.971 0.4000 1.2054 1.7420 24190TIP3 H229145 1.207 10.301 8.022 0.5850 0.3200 -0.4022 24191TIP3 OH229146 11.059 10.461 1.431 -0.2739 -0.8308 -0.2439 24191TIP3 H129147 11.055 10.475 1.337 1.2806 -0.8526 -0.3261 24191TIP3 H229148 11.077 10.368 1.441 1.7258 -0.4522 -0.0029 24192TIP3 OH229149 10.285 3.009 10.716 -0.7165 -0.6829 -0.3760 24192TIP3 H129150 10.304 3.083 10.773 0.0090 -1.4240 0.3647 24192TIP3 H229151 10.348 3.016 10.645 1.0461 -1.9508 0.9814 24193TIP3 OH229152 1.465 3.213 1.407 0.8575 0.7158 0.8855 24193TIP3 H129153 1.430 3.241 1.322 -0.4507 -2.9777 0.0216 24193TIP3 H229154 1.388 3.213 1.464 0.8723 -0.5932 0.9314 24194TIP3 OH229155 8.538 3.019 11.188 0.1886 -0.8861 0.4523 24194TIP3 H129156 8.631 3.002 11.199 0.2499 -0.6060 0.3589 24194TIP3 H229157 8.524 3.106 11.226 -0.0628 -0.9941 0.6123 24195TIP3 OH229158 5.527 0.763 3.427 0.2183 0.0921 -0.1870 24195TIP3 H129159 5.490 0.737 3.343 0.4154 -0.5448 -0.0859 24195TIP3 H229160 5.454 0.759 3.489 0.0178 0.8054 -0.3708 24196TIP3 OH229161 2.915 10.147 3.059 -0.7433 0.0679 -0.5923 24196TIP3 H129162 2.961 10.146 2.975 -0.2321 -0.4145 -0.3053 24196TIP3 H229163 2.847 10.214 3.047 0.4564 1.3124 -0.7816 24197TIP3 OH229164 6.900 6.507 12.233 -0.3307 0.4067 0.2405 24197TIP3 H129165 6.981 6.457 12.218 -1.7669 -2.3609 0.9325 24197TIP3 H229166 6.862 6.517 12.145 -0.5015 -0.6446 0.1829 24198TIP3 OH229167 5.565 4.351 2.216 0.3384 -0.2271 0.0437 24198TIP3 H129168 5.610 4.414 2.160 -1.4618 0.5574 -0.6132 24198TIP3 H229169 5.548 4.399 2.297 -1.5335 0.3860 -0.6640 24199TIP3 OH229170 5.050 2.112 1.261 0.0013 1.1194 -0.2370 24199TIP3 H129171 5.077 2.200 1.237 -1.9288 1.7922 -0.0987 24199TIP3 H229172 4.977 2.092 1.203 -1.6138 0.8690 1.7545 24200TIP3 OH229173 0.387 2.416 2.503 0.3302 -0.1668 -0.4464 24200TIP3 H129174 0.398 2.402 2.597 -1.1755 -1.4106 -0.3979 24200TIP3 H229175 0.466 2.461 2.475 1.2149 -0.5841 1.2598 24201TIP3 OH229176 11.795 3.064 2.047 -0.2376 -0.2656 -0.0113 24201TIP3 H129177 11.762 3.063 1.957 -0.3533 -1.8673 0.0253 24201TIP3 H229178 11.885 3.035 2.040 0.3545 1.3741 0.2249 24202TIP3 OH229179 8.906 5.447 4.869 0.0976 -0.3418 -0.3150 24202TIP3 H129180 8.878 5.375 4.926 -0.0619 -0.5442 -0.6472 24202TIP3 H229181 8.907 5.409 4.781 0.5147 -0.0799 -0.4270 24203TIP3 OH229182 1.381 7.215 9.088 0.3840 -0.7280 0.1399 24203TIP3 H129183 1.333 7.296 9.103 -1.1447 -1.2716 -1.5308 24203TIP3 H229184 1.459 7.242 9.038 0.5639 -0.1451 0.7232 24204TIP3 OH229185 5.464 11.106 10.855 -0.6547 0.3638 0.0507 24204TIP3 H129186 5.559 11.118 10.847 -0.5566 -1.0931 -1.7971 24204TIP3 H229187 5.434 11.181 10.906 1.3658 1.3242 -0.0742 24205TIP3 OH229188 11.220 5.976 8.861 0.2902 0.0556 -0.8248 24205TIP3 H129189 11.167 6.045 8.821 1.7964 0.7041 -1.8006 24205TIP3 H229190 11.218 5.905 8.798 -1.4316 -0.9542 0.2732 24206TIP3 OH229191 3.053 3.563 2.678 0.3938 0.2586 0.1960 24206TIP3 H129192 3.027 3.654 2.693 -1.0175 -0.0748 -0.0843 24206TIP3 H229193 3.121 3.568 2.611 0.0503 1.0839 -0.1007 24207TIP3 OH229194 8.995 3.358 10.562 0.0091 0.5786 -0.1124 24207TIP3 H129195 9.081 3.317 10.553 -0.8404 -0.8758 -2.2779 24207TIP3 H229196 8.962 3.365 10.473 -2.0801 1.2274 0.6490 24208TIP3 OH229197 11.263 9.157 10.222 0.0901 -0.1266 0.4192 24208TIP3 H129198 11.175 9.119 10.223 0.3758 -1.0536 -2.1608 24208TIP3 H229199 11.278 9.185 10.313 -2.8439 0.1133 0.9275 24209TIP3 OH229200 1.435 0.458 1.764 0.6315 -0.0583 0.0521 24209TIP3 H129201 1.469 0.499 1.843 1.7397 2.0638 -1.4327 24209TIP3 H229202 1.347 0.496 1.753 0.7467 0.1692 -0.0900 24210TIP3 OH229203 8.677 7.486 9.173 -0.1162 -0.0667 -0.5218 24210TIP3 H129204 8.608 7.442 9.123 -2.6877 0.2647 2.4144 24210TIP3 H229205 8.661 7.579 9.160 0.3479 0.0098 -0.5424 24211TIP3 OH229206 11.800 3.727 3.227 -0.6487 -0.1782 0.0136 24211TIP3 H129207 11.709 3.718 3.256 -0.8885 -0.2630 -0.7399 24211TIP3 H229208 11.814 3.822 3.221 -0.2171 -0.1178 1.5278 24212TIP3 OH229209 3.571 8.263 2.218 0.4286 -0.2995 0.1466 24212TIP3 H129210 3.665 8.272 2.199 0.4150 0.7489 0.4843 24212TIP3 H229211 3.529 8.271 2.133 0.5544 1.0842 0.1937 24213TIP3 OH229212 0.692 5.385 10.701 0.3985 -0.4162 -0.6954 24213TIP3 H129213 0.757 5.445 10.738 0.3763 -0.5480 -0.4441 24213TIP3 H229214 0.619 5.388 10.762 0.0790 -0.1131 -1.0832 24214TIP3 OH229215 11.233 2.164 4.054 -0.3723 0.0239 -0.2404 24214TIP3 H129216 11.214 2.192 4.143 -2.2685 1.4005 -1.0113 24214TIP3 H229217 11.271 2.241 4.012 -1.2491 0.0042 -1.1108 24215TIP3 OH229218 10.478 6.248 10.372 -0.5166 -0.7416 -0.0822 24215TIP3 H129219 10.459 6.169 10.321 -0.6911 -0.5733 -0.2778 24215TIP3 H229220 10.496 6.315 10.307 0.2998 -0.7821 0.0905 24216TIP3 OH229221 0.141 7.296 3.895 0.1988 0.2224 -0.1287 24216TIP3 H129222 0.184 7.218 3.930 0.1362 0.1655 -0.1774 24216TIP3 H229223 0.213 7.355 3.873 0.3443 -0.4107 -1.5231 24217TIP3 OH229224 7.734 4.324 11.299 -0.8180 0.1690 -0.0478 24217TIP3 H129225 7.823 4.312 11.265 -0.7467 -0.7645 0.4441 24217TIP3 H229226 7.722 4.419 11.301 -0.5927 0.2938 -2.0598 24218TIP3 OH229227 9.523 7.570 2.686 0.3319 -0.3364 0.2518 24218TIP3 H129228 9.468 7.537 2.616 0.7028 1.9031 -1.2177 24218TIP3 H229229 9.537 7.495 2.744 -2.0021 -1.6349 -0.7397 24219TIP3 OH229230 7.435 1.197 12.436 0.3243 -0.1468 -0.0626 24219TIP3 H129231 7.353 1.246 12.438 1.0167 1.0234 0.8193 24219TIP3 H229232 7.427 1.141 12.358 -0.2776 1.7651 -1.4553 24220TIP3 OH229233 6.576 3.402 3.705 0.0002 -0.3575 -0.0415 24220TIP3 H129234 6.630 3.332 3.667 1.0445 0.6911 -0.5706 24220TIP3 H229235 6.505 3.413 3.642 0.4666 -0.1788 -0.5497 24221TIP3 OH229236 1.937 7.857 8.687 -0.0631 0.4862 0.0197 24221TIP3 H129237 1.921 7.889 8.776 2.5625 2.0567 0.0311 24221TIP3 H229238 1.997 7.783 8.698 -1.0184 -0.3862 -0.4097 24222TIP3 OH229239 4.282 7.948 1.048 0.5631 -0.1097 -0.6617 24222TIP3 H129240 4.256 7.932 0.957 -0.6488 -2.2908 -0.0193 24222TIP3 H229241 4.363 7.899 1.059 0.3805 -0.3650 -0.4251 24223TIP3 OH229242 11.776 1.834 0.580 -0.4525 -0.1738 0.1538 24223TIP3 H129243 11.770 1.822 0.485 -0.4499 -1.2656 0.2810 24223TIP3 H229244 11.763 1.746 0.616 -1.2521 0.3569 1.2018 24224TIP3 OH229245 7.951 0.452 11.824 -0.6106 -0.1683 0.4211 24224TIP3 H129246 7.968 0.365 11.860 -0.6609 0.0488 0.9761 24224TIP3 H229247 7.884 0.439 11.757 -0.7898 -0.5161 0.6733 24225TIP3 OH229248 3.132 2.804 1.882 0.0213 0.2664 -0.0243 24225TIP3 H129249 3.142 2.897 1.864 2.4447 -0.0407 -0.6050 24225TIP3 H229250 3.168 2.760 1.805 -3.2403 -1.2569 -0.8713 24226TIP3 OH229251 7.043 8.799 10.916 0.1158 -0.3147 -0.0457 24226TIP3 H129252 7.078 8.813 11.004 0.9977 0.1361 -0.4630 24226TIP3 H229253 7.092 8.724 10.882 1.6660 1.1068 -1.1166 24227TIP3 OH229254 11.171 11.115 2.209 0.3169 0.2781 -0.1120 24227TIP3 H129255 11.086 11.157 2.222 -0.1016 -0.0624 -1.6189 24227TIP3 H229256 11.208 11.157 2.131 1.7629 0.7482 0.7739 24228TIP3 OH229257 9.696 2.921 2.510 -0.1308 -0.1056 0.3525 24228TIP3 H129258 9.666 3.007 2.539 -2.2461 -0.7386 0.2122 24228TIP3 H229259 9.633 2.894 2.444 -0.2826 -2.2914 1.2884 24229TIP3 OH229260 6.812 10.814 7.995 -0.7413 -0.3840 -0.1121 24229TIP3 H129261 6.769 10.828 7.910 -1.9959 0.1791 0.5931 24229TIP3 H229262 6.881 10.751 7.976 0.7901 1.7420 -2.0979 24230TIP3 OH229263 8.752 5.731 1.310 -0.1046 -0.4642 0.3829 24230TIP3 H129264 8.819 5.663 1.320 2.4266 1.6424 -0.7174 24230TIP3 H229265 8.673 5.683 1.287 1.7767 -3.0195 -1.4425 24231TIP3 OH229266 2.711 10.996 10.113 -0.0562 -0.9732 0.2842 24231TIP3 H129267 2.781 10.962 10.057 -0.2393 0.0009 -0.5698 24231TIP3 H229268 2.735 10.967 10.201 1.2487 -0.9373 -0.0326 24232TIP3 OH229269 7.585 10.344 0.835 -0.1152 0.2742 -0.2534 24232TIP3 H129270 7.594 10.253 0.807 -0.9113 0.4239 -1.0450 24232TIP3 H229271 7.516 10.342 0.902 -0.7847 0.4105 -0.9274 24233TIP3 OH229272 9.366 2.594 1.022 -0.3006 -0.2882 -0.3240 24233TIP3 H129273 9.352 2.539 0.945 1.1856 -0.0324 -0.8198 24233TIP3 H229274 9.296 2.659 1.018 0.2823 0.2841 -2.0156 24234TIP3 OH229275 3.012 8.191 3.612 0.1803 0.1899 0.2144 24234TIP3 H129276 3.049 8.106 3.635 0.8838 0.1468 -0.9898 24234TIP3 H229277 3.053 8.213 3.529 -0.7378 1.2578 0.0203 24235TIP3 OH229278 3.833 4.335 1.980 -0.0207 0.0525 0.8576 24235TIP3 H129279 3.790 4.414 1.945 0.3081 -0.7470 -1.5811 24235TIP3 H229280 3.917 4.332 1.933 -0.9230 -2.8431 -0.8222 24236TIP3 OH229281 10.643 3.417 4.168 0.0710 -0.0238 0.1029 24236TIP3 H129282 10.709 3.412 4.237 -1.7317 1.2833 2.0232 24236TIP3 H229283 10.640 3.510 4.145 0.6611 -0.4343 -1.8401 24237TIP3 OH229284 10.474 7.104 0.195 0.1937 0.2191 0.4207 24237TIP3 H129285 10.560 7.101 0.153 0.5925 -0.1245 1.2193 24237TIP3 H229286 10.485 7.051 0.274 -1.0749 -0.7591 -0.0224 24238TIP3 OH229287 11.309 7.162 2.911 0.4468 -0.3209 -0.3112 24238TIP3 H129288 11.376 7.161 2.843 1.2092 -0.4622 0.4273 24238TIP3 H229289 11.308 7.073 2.946 0.7621 -0.0119 0.5253 24239TIP3 OH229290 2.070 6.218 11.876 -0.4283 0.0707 -0.0544 24239TIP3 H129291 2.013 6.200 11.801 -0.2943 -3.3567 0.5023 24239TIP3 H229292 2.019 6.188 11.951 0.6711 0.4571 0.8569 24240TIP3 OH229293 0.472 5.693 12.189 0.2571 0.2751 0.0902 24240TIP3 H129294 0.497 5.673 12.099 1.4449 0.2742 0.3973 24240TIP3 H229295 0.547 5.740 12.225 0.7863 -1.6493 1.7337 24241TIP3 OH229296 5.635 7.496 10.321 0.5535 -0.2391 -0.5307 24241TIP3 H129297 5.730 7.494 10.312 0.5838 2.8635 -2.4213 24241TIP3 H229298 5.619 7.548 10.400 0.4838 0.3807 -0.9404 24242TIP3 OH229299 8.986 4.734 9.324 0.3680 -0.1357 0.2070 24242TIP3 H129300 9.020 4.823 9.318 0.5807 -0.2341 -0.0956 24242TIP3 H229301 8.945 4.730 9.410 -0.1008 0.4181 0.0174 24243TIP3 OH229302 8.265 2.723 0.034 -0.2523 -0.2389 0.1775 24243TIP3 H129303 8.253 2.700 -0.058 -0.8641 -1.7426 0.5961 24243TIP3 H229304 8.356 2.702 0.052 -0.2701 -0.4483 0.0353 24244TIP3 OH229305 7.030 7.816 0.494 0.0846 0.1344 -0.7763 24244TIP3 H129306 7.062 7.898 0.457 1.8482 -0.1940 -0.1007 24244TIP3 H229307 7.011 7.761 0.419 1.0263 0.4072 -1.2252 24245TIP3 OH229308 6.309 2.959 10.878 0.1013 0.6425 0.0567 24245TIP3 H129309 6.309 2.864 10.893 -1.0254 0.1192 -2.6749 24245TIP3 H229310 6.243 2.993 10.939 1.2654 -0.1284 1.8185 24246TIP3 OH229311 2.212 11.755 3.599 0.0431 0.0722 -0.1144 24246TIP3 H129312 2.238 11.729 3.687 -0.1650 1.1362 0.2826 24246TIP3 H229313 2.118 11.769 3.605 0.1763 1.1027 -0.2404 24247TIP3 OH229314 8.880 5.743 4.945 0.2229 -0.1409 0.5518 24247TIP3 H129315 8.922 5.664 4.909 -2.9306 -1.2634 -0.9890 24247TIP3 H229316 8.889 5.809 4.876 -0.8928 -0.5439 -0.0031 24248TIP3 OH229317 6.867 10.351 10.686 0.4756 -0.5154 -0.3558 24248TIP3 H129318 6.922 10.314 10.755 0.7832 0.7479 0.0887 24248TIP3 H229319 6.904 10.437 10.668 -0.9898 0.1170 -0.4805 24249TIP3 OH229320 1.512 8.767 4.437 -0.7683 -0.5092 -0.0732 24249TIP3 H129321 1.429 8.814 4.445 0.2163 1.2678 0.3381 24249TIP3 H229322 1.539 8.750 4.527 0.6986 1.6102 -0.0357 24250TIP3 OH229323 3.967 7.640 4.063 -0.2630 0.4194 0.4512 24250TIP3 H129324 4.062 7.647 4.065 -0.3436 2.0867 -0.0618 24250TIP3 H229325 3.946 7.631 3.970 -0.5661 -1.1133 0.6435 24251TIP3 OH229326 4.354 7.720 9.909 0.5521 -0.6074 -0.6573 24251TIP3 H129327 4.344 7.690 9.818 0.6187 -4.5816 0.4501 24251TIP3 H229328 4.265 7.727 9.942 0.5234 -2.5904 -0.1709 24252TIP3 OH229329 1.817 10.147 12.741 1.0360 0.2018 0.0482 24252TIP3 H129330 1.874 10.075 12.769 0.7970 0.8147 2.2892 24252TIP3 H229331 1.756 10.107 12.679 -1.4997 -2.5690 3.9032 24253TIP3 OH229332 11.429 1.122 8.079 -0.5094 -0.1183 0.4216 24253TIP3 H129333 11.454 1.071 8.156 0.3095 0.5744 0.6274 24253TIP3 H229334 11.503 1.182 8.065 -1.6698 1.3854 0.5067 24254TIP3 OH229335 4.519 6.098 10.009 0.0252 -0.6558 -0.1469 24254TIP3 H129336 4.563 6.183 10.004 -0.3597 -0.5254 -1.8192 24254TIP3 H229337 4.590 6.034 10.017 0.3066 -0.2041 1.4457 24255TIP3 OH229338 7.037 7.706 10.201 -0.0509 -0.0122 -0.7653 24255TIP3 H129339 7.066 7.786 10.157 -2.1321 1.3328 0.1730 24255TIP3 H229340 7.066 7.716 10.291 -1.4886 0.3742 -0.3154 24256TIP3 OH229341 7.664 10.557 2.684 0.0972 -0.7718 0.2150 24256TIP3 H129342 7.748 10.517 2.705 0.5877 0.3353 0.4456 24256TIP3 H229343 7.676 10.593 2.596 0.1530 0.1245 0.5814 24257TIP3 OH229344 7.180 6.643 10.541 -0.3133 -0.2484 -0.6716 24257TIP3 H129345 7.118 6.687 10.482 -0.6386 -0.3105 -0.3842 24257TIP3 H229346 7.224 6.715 10.586 -0.5824 -0.2085 -0.4684 24258TIP3 OH229347 9.557 5.052 11.660 -0.2805 0.6621 0.4637 24258TIP3 H129348 9.628 5.072 11.720 0.4526 0.3308 -0.2816 24258TIP3 H229349 9.597 5.053 11.573 -1.0537 -0.0852 0.0780 24259TIP3 OH229350 4.519 10.348 3.368 -0.0952 0.5328 0.7647 24259TIP3 H129351 4.509 10.443 3.372 -0.5922 0.4478 2.8252 24259TIP3 H229352 4.527 10.321 3.460 -0.7900 -1.5075 0.2754 24260TIP3 OH229353 4.548 11.861 0.489 0.4031 -0.1480 0.1868 24260TIP3 H129354 4.469 11.810 0.506 0.8938 -1.1079 -0.3138 24260TIP3 H229355 4.581 11.827 0.406 0.7953 0.9411 -0.1284 24261TIP3 OH229356 11.028 2.138 0.601 -0.1280 0.1569 0.6292 24261TIP3 H129357 11.038 2.048 0.573 -2.3442 0.5512 -1.7676 24261TIP3 H229358 11.113 2.179 0.583 -0.0247 -0.7661 -1.1883 24262TIP3 OH229359 11.658 1.761 8.382 -0.4364 0.2433 0.7973 24262TIP3 H129360 11.726 1.749 8.315 -1.1930 -1.8082 0.3347 24262TIP3 H229361 11.643 1.673 8.417 -1.4088 0.9865 2.3585 24263TIP3 OH229362 6.299 0.324 8.431 -0.2674 -0.2656 -0.3828 24263TIP3 H129363 6.228 0.264 8.454 -0.0599 -0.0284 0.9621 24263TIP3 H229364 6.306 0.317 8.336 -1.5648 -0.8807 -0.4641 24264TIP3 OH229365 8.792 7.548 9.498 -0.4462 0.2744 0.5982 24264TIP3 H129366 8.791 7.570 9.404 -0.6859 0.4635 0.6446 24264TIP3 H229367 8.783 7.453 9.501 0.2813 0.1881 0.4046 24265TIP3 OH229368 11.467 10.588 8.403 -0.1389 0.2255 -0.6141 24265TIP3 H129369 11.437 10.609 8.491 -0.0670 1.0860 -0.7889 24265TIP3 H229370 11.464 10.671 8.356 -1.6305 -0.4904 -1.8674 24266TIP3 OH229371 9.322 7.724 0.595 0.3079 -0.8765 -0.1828 24266TIP3 H129372 9.413 7.697 0.594 0.0891 -1.6365 -0.7925 24266TIP3 H229373 9.305 7.755 0.505 0.3055 0.4896 0.2599 24267TIP3 OH229374 5.587 8.738 8.881 0.0391 0.0341 -0.0756 24267TIP3 H129375 5.614 8.815 8.931 2.2302 -0.0795 -0.9604 24267TIP3 H229376 5.542 8.774 8.805 -1.3983 0.2846 0.8483 24268TIP3 OH229377 2.034 7.371 9.609 -0.0643 -0.4444 0.0825 24268TIP3 H129378 1.987 7.303 9.658 0.3294 -1.6985 -1.2141 24268TIP3 H229379 2.088 7.323 9.546 0.4147 1.0675 -0.7200 24269TIP3 OH229380 7.125 4.544 1.157 -0.3492 -0.2571 -0.6520 24269TIP3 H129381 7.033 4.571 1.151 -0.5923 -1.1542 -1.3951 24269TIP3 H229382 7.144 4.544 1.250 -0.9615 0.4172 -0.5200 24270TIP3 OH229383 8.040 8.840 2.364 0.0720 -0.4455 0.2849 24270TIP3 H129384 8.001 8.831 2.451 0.9948 0.6956 0.8307 24270TIP3 H229385 8.134 8.847 2.380 0.3027 -0.7565 -0.8569 24271TIP3 OH229386 9.968 9.459 10.294 0.6848 0.5542 0.1505 24271TIP3 H129387 9.938 9.369 10.306 -1.6115 1.0898 -1.0883 24271TIP3 H229388 10.014 9.457 10.210 0.8750 0.4899 0.2551 24272TIP3 OH229389 1.030 9.296 11.859 -0.1506 -0.4579 -0.5715 24272TIP3 H129390 1.062 9.237 11.926 0.0560 -0.4756 -0.6832 24272TIP3 H229391 1.088 9.281 11.784 1.6694 1.7807 0.2512 24273TIP3 OH229392 1.195 1.261 9.092 0.2430 0.5321 0.0287 24273TIP3 H129393 1.132 1.250 9.163 -0.1361 0.2369 -0.3520 24273TIP3 H229394 1.248 1.337 9.119 -0.5111 1.0215 0.1749 24274TIP3 OH229395 3.293 9.154 9.194 0.4407 -0.5400 -0.0952 24274TIP3 H129396 3.249 9.148 9.279 -0.1342 -0.2152 -0.3660 24274TIP3 H229397 3.251 9.228 9.150 1.6320 0.1349 -0.1468 24275TIP3 OH229398 1.171 8.674 12.958 -0.3502 -0.4528 -0.6157 24275TIP3 H129399 1.117 8.596 12.943 -0.7962 -0.0018 -1.4406 24275TIP3 H229400 1.249 8.659 12.904 0.0322 -0.7753 0.0139 24276TIP3 OH229401 9.169 11.862 11.754 -0.6136 0.3627 0.0879 24276TIP3 H129402 9.216 11.945 11.753 -2.1999 1.3060 0.3511 24276TIP3 H229403 9.153 11.844 11.846 -0.4101 -0.1717 0.0245 24277TIP3 OH229404 0.945 5.572 11.416 -0.2243 0.4362 0.3584 24277TIP3 H129405 1.039 5.569 11.433 -0.3471 0.7639 1.0915 24277TIP3 H229406 0.935 5.643 11.352 -0.0984 1.1683 1.1369 24278TIP3 OH229407 7.466 0.468 7.938 0.5078 0.2790 0.0169 24278TIP3 H129408 7.475 0.400 8.004 -0.6692 -2.2508 -2.2279 24278TIP3 H229409 7.548 0.464 7.888 1.0077 1.5239 0.6975 24279TIP3 OH229410 11.562 1.610 1.482 -0.2867 -0.2719 0.1405 24279TIP3 H129411 11.544 1.536 1.540 2.3138 -1.9617 -1.0187 24279TIP3 H229412 11.498 1.601 1.411 0.0566 -1.4862 -0.0352 24280TIP3 OH229413 2.914 3.993 1.125 0.4326 -0.1843 -0.0970 24280TIP3 H129414 2.968 3.942 1.064 1.6391 -0.3912 1.0731 24280TIP3 H229415 2.942 4.084 1.112 1.9472 -0.4035 1.2743 24281TIP3 OH229416 3.245 9.679 1.048 -0.0276 0.1888 -0.4013 24281TIP3 H129417 3.275 9.615 1.113 0.7609 1.2015 0.2786 24281TIP3 H229418 3.310 9.750 1.053 -0.9549 1.1156 -1.0064 24282TIP3 OH229419 5.363 1.931 4.104 0.1459 -0.1356 0.3534 24282TIP3 H129420 5.456 1.939 4.123 0.5569 -2.2587 -0.4527 24282TIP3 H229421 5.359 1.916 4.009 -0.8358 -1.7667 0.5993 24283TIP3 OH229422 10.900 1.871 9.478 -0.2283 -0.2515 -0.2172 24283TIP3 H129423 10.891 1.862 9.573 -0.0178 -1.9761 -0.3275 24283TIP3 H229424 10.994 1.867 9.462 -0.2238 0.6111 -0.4686 24284TIP3 OH229425 1.287 7.410 3.077 -0.2719 0.6708 -0.2496 24284TIP3 H129426 1.202 7.381 3.042 0.4752 -0.5180 -1.2020 24284TIP3 H229427 1.316 7.337 3.131 -0.1208 1.3372 0.5852 24285TIP3 OH229428 6.950 4.724 3.084 0.0905 0.0158 0.2160 24285TIP3 H129429 6.922 4.644 3.040 -0.2093 -0.6026 1.4630 24285TIP3 H229430 6.943 4.792 3.017 -1.5706 -0.6494 -0.3579 24286TIP3 OH229431 2.709 8.967 10.036 0.3630 -0.5175 -0.0694 24286TIP3 H129432 2.647 8.940 9.968 -0.3401 -0.5610 0.5781 24286TIP3 H229433 2.657 8.969 10.117 0.3020 2.8204 -0.0431 24287TIP3 OH229434 1.416 7.185 0.870 0.0678 -0.2415 0.4115 24287TIP3 H129435 1.401 7.102 0.824 0.7097 -2.0083 3.1608 24287TIP3 H229436 1.501 7.215 0.839 0.3695 -1.2399 0.2369 24288TIP3 OH229437 1.307 3.911 9.637 0.2110 0.2449 0.0567 24288TIP3 H129438 1.234 3.877 9.586 -0.3928 -0.3448 1.2780 24288TIP3 H229439 1.347 3.978 9.581 -0.9305 0.1952 -0.8420 24289TIP3 OH229440 9.217 6.933 12.069 0.4507 -0.1118 0.2007 24289TIP3 H129441 9.193 6.999 12.003 1.1096 -0.4409 -0.3779 24289TIP3 H229442 9.247 6.984 12.144 -2.0321 0.3330 0.9783 24290TIP3 OH229443 10.400 3.405 9.475 -0.2897 0.8916 0.2001 24290TIP3 H129444 10.459 3.475 9.448 -0.6094 1.3397 0.6241 24290TIP3 H229445 10.375 3.429 9.565 -0.2447 0.1269 0.4190 24291TIP3 OH229446 1.656 1.678 12.922 -0.0041 0.2729 -0.0755 24291TIP3 H129447 1.700 1.607 12.876 -0.6457 -0.5669 0.5613 24291TIP3 H229448 1.671 1.659 13.015 0.6160 1.5009 0.0930 24292TIP3 OH229449 3.238 1.424 11.518 0.6680 0.2620 -0.2715 24292TIP3 H129450 3.190 1.408 11.599 -0.0720 -0.5227 -0.8437 24292TIP3 H229451 3.244 1.338 11.476 -1.1006 0.9601 -2.1778 24293TIP3 OH229452 6.749 1.513 3.142 1.1430 0.0134 -0.4020 24293TIP3 H129453 6.823 1.466 3.103 1.5969 0.6948 -0.3639 24293TIP3 H229454 6.747 1.597 3.097 2.4173 1.3229 1.8129 24294TIP3 OH229455 0.197 11.126 9.335 0.4140 0.7394 -0.1798 24294TIP3 H129456 0.266 11.069 9.302 1.5438 1.3443 1.0223 24294TIP3 H229457 0.225 11.214 9.310 -0.1851 0.9511 -0.1240 24295TIP3 OH229458 4.679 3.137 1.380 0.4423 -0.4056 -0.1759 24295TIP3 H129459 4.607 3.126 1.443 0.1781 -1.8917 -0.6881 24295TIP3 H229460 4.659 3.074 1.310 2.7831 -1.6379 0.1744 24296TIP3 OH229461 11.430 3.185 3.009 0.0038 -0.0807 -0.2601 24296TIP3 H129462 11.390 3.211 2.926 -1.3397 -1.2888 -0.0081 24296TIP3 H229463 11.379 3.111 3.039 0.7295 0.0709 1.4657 24297TIP3 OH229464 10.140 9.025 11.199 -0.3748 0.0420 0.7960 24297TIP3 H129465 10.073 9.089 11.224 -0.8264 0.5252 -1.4494 24297TIP3 H229466 10.223 9.068 11.222 -0.7543 0.2643 1.8018 24298TIP3 OH229467 7.697 7.976 3.213 0.2245 -0.0024 -0.8870 24298TIP3 H129468 7.693 7.985 3.309 -0.5155 1.9564 -1.0371 24298TIP3 H229469 7.622 7.922 3.191 0.5136 -0.6395 -0.3598 24299TIP3 OH229470 6.208 4.871 9.938 -0.2931 -0.5454 0.6687 24299TIP3 H129471 6.229 4.855 9.846 -1.6189 -1.4373 0.5087 24299TIP3 H229472 6.142 4.940 9.936 -0.9005 -1.1162 0.9066 24300TIP3 OH229473 5.042 5.984 2.344 0.7492 -0.0288 -0.4630 24300TIP3 H129474 5.023 5.959 2.435 2.1095 -1.4199 -0.5160 24300TIP3 H229475 5.117 5.930 2.320 -0.6946 -1.0313 -3.0442 24301TIP3 OH229476 10.720 3.669 10.484 -0.5445 -0.0780 -0.4098 24301TIP3 H129477 10.805 3.626 10.487 -0.1722 0.7101 1.9862 24301TIP3 H229478 10.702 3.696 10.574 -1.5705 3.1800 -1.4205 24302TIP3 OH229479 6.773 8.148 0.883 -0.2571 0.1679 0.3442 24302TIP3 H129480 6.847 8.197 0.919 2.2404 -2.9064 -0.1812 24302TIP3 H229481 6.782 8.157 0.788 -0.4850 -0.2543 0.2781 24303TIP3 OH229482 1.907 9.794 12.195 0.3067 -0.3505 0.1985 24303TIP3 H129483 1.994 9.826 12.217 0.5286 0.4827 -1.6508 24303TIP3 H229484 1.849 9.869 12.211 -0.3356 -1.2792 2.6537 24304TIP3 OH229485 2.766 4.997 11.206 -0.1549 0.1458 0.7671 24304TIP3 H129486 2.849 5.004 11.158 0.4817 0.5588 1.8858 24304TIP3 H229487 2.752 5.085 11.242 -1.6388 0.3745 -0.2729 24305TIP3 OH229488 4.845 1.585 12.505 0.2439 0.1821 0.1429 24305TIP3 H129489 4.903 1.518 12.468 -0.4436 1.3162 -3.3420 24305TIP3 H229490 4.856 1.576 12.600 1.5229 -3.5995 -0.1941 24306TIP3 OH229491 5.104 4.406 1.245 0.2678 0.0924 0.0093 24306TIP3 H129492 5.141 4.351 1.176 -0.0914 0.2453 -0.3066 24306TIP3 H229493 5.181 4.435 1.296 0.3793 -1.5825 0.8690 24307TIP3 OH229494 1.184 1.103 11.732 -0.0665 0.2398 1.4696 24307TIP3 H129495 1.265 1.150 11.715 1.2135 -1.9083 1.2975 24307TIP3 H229496 1.136 1.160 11.792 0.6141 2.4931 0.0291 24308TIP3 OH229497 9.165 9.984 9.183 0.6886 0.2688 0.1830 24308TIP3 H129498 9.255 10.010 9.166 1.2127 -2.2236 -1.3581 24308TIP3 H229499 9.124 9.981 9.097 -0.1569 -0.9956 0.5998 24309TIP3 OH229500 11.263 4.783 8.682 0.0708 -0.2638 0.1034 24309TIP3 H129501 11.192 4.840 8.653 1.5985 1.1683 -1.0372 24309TIP3 H229502 11.331 4.794 8.616 2.0175 -0.2950 1.9964 24310TIP3 OH229503 8.298 9.019 8.628 0.3366 -0.1602 0.0657 24310TIP3 H129504 8.370 9.029 8.565 0.3766 -1.0789 -0.0534 24310TIP3 H229505 8.268 8.928 8.615 1.0758 -0.7389 2.1451 24311TIP3 OH229506 5.179 7.339 11.100 -0.3411 0.0630 0.0584 24311TIP3 H129507 5.186 7.286 11.020 0.4570 -1.2617 0.9628 24311TIP3 H229508 5.243 7.300 11.160 -1.3172 0.6517 1.5421 24312TIP3 OH229509 11.464 2.196 1.114 0.0149 0.2618 0.3940 24312TIP3 H129510 11.538 2.219 1.057 -0.8703 -0.1140 -0.9636 24312TIP3 H229511 11.427 2.281 1.140 -0.7584 0.4709 -1.2467 24313TIP3 OH229512 3.403 11.264 1.976 0.2080 -0.1911 -0.2736 24313TIP3 H129513 3.400 11.253 1.881 0.3508 0.3106 -0.3388 24313TIP3 H229514 3.391 11.176 2.011 2.1864 -0.7040 -0.7731 24314TIP3 OH229515 11.302 7.276 11.739 0.2208 0.5765 -0.1761 24314TIP3 H129516 11.263 7.352 11.697 2.9946 1.8442 -0.6959 24314TIP3 H229517 11.366 7.242 11.675 -1.2129 -2.5420 -0.1539 24315TIP3 OH229518 4.041 4.868 2.949 0.1147 -0.0471 -0.3610 24315TIP3 H129519 4.121 4.814 2.947 -0.2489 -0.5721 -2.5321 24315TIP3 H229520 3.988 4.829 3.018 0.1009 -2.1727 -1.5065 24316TIP3 OH229521 2.530 0.300 1.039 0.4044 0.1284 0.0085 24316TIP3 H129522 2.455 0.359 1.033 1.1242 1.0802 0.1497 24316TIP3 H229523 2.516 0.249 1.119 -1.3408 -1.4993 -1.2496 24317TIP3 OH229524 3.494 4.217 10.203 0.1417 -0.2856 0.4657 24317TIP3 H129525 3.450 4.213 10.118 0.1465 -1.3118 0.4979 24317TIP3 H229526 3.482 4.307 10.232 -0.4245 -0.0949 -0.3246 24318TIP3 OH229527 5.690 10.571 10.894 0.3143 -0.5519 -0.5853 24318TIP3 H129528 5.708 10.496 10.951 -3.5221 -0.2820 1.2868 24318TIP3 H229529 5.605 10.553 10.856 0.9618 1.2121 -3.1497 24319TIP3 OH229530 0.225 8.518 9.253 0.2442 0.3356 0.0967 24319TIP3 H129531 0.278 8.518 9.333 -0.8860 0.5089 0.8670 24319TIP3 H229532 0.273 8.575 9.193 -0.1095 2.1749 1.4877 24320TIP3 OH229533 4.055 3.608 11.827 0.0248 0.4978 0.5288 24320TIP3 H129534 3.970 3.636 11.860 -0.3608 -0.8634 0.7411 24320TIP3 H229535 4.109 3.599 11.905 -0.3585 -0.9724 0.6446 24321TIP3 OH229536 4.547 9.922 8.765 0.2485 0.6843 -0.1660 24321TIP3 H129537 4.602 9.984 8.716 0.6071 0.3665 -0.1741 24321TIP3 H229538 4.544 9.844 8.709 -0.3886 0.7712 -0.2636 24322TIP3 OH229539 4.346 10.275 8.930 0.3601 -0.3289 0.4349 24322TIP3 H129540 4.253 10.261 8.948 0.3351 -0.3531 0.2851 24322TIP3 H229541 4.351 10.364 8.897 0.0746 -1.0838 -1.7964 24323TIP3 OH229542 10.571 6.469 12.166 -0.2110 0.0226 0.1428 24323TIP3 H129543 10.638 6.424 12.217 -0.5878 0.2885 0.8936 24323TIP3 H229544 10.582 6.562 12.187 -0.3419 0.1423 -0.3015 24324TIP3 OH229545 1.275 9.972 3.265 0.1448 0.3002 -0.7203 24324TIP3 H129546 1.227 9.978 3.348 -0.4973 -2.2347 -0.8128 24324TIP3 H229547 1.330 10.050 3.263 -0.3696 0.8153 1.7452 24325TIP3 OH229548 4.143 9.793 10.916 -0.6729 0.2876 -0.3635 24325TIP3 H129549 4.214 9.851 10.944 -0.3220 0.0407 -0.7395 24325TIP3 H229550 4.063 9.837 10.946 -0.3384 0.2798 0.5856 24326TIP3 OH229551 9.738 4.487 12.832 0.2716 -0.4649 0.5623 24326TIP3 H129552 9.734 4.583 12.826 -0.8593 -0.5247 0.1848 24326TIP3 H229553 9.652 4.461 12.864 -0.0722 -1.4822 -1.0734 24327TIP3 OH229554 9.087 5.040 12.094 -0.2496 -0.1729 0.1550 24327TIP3 H129555 9.151 5.091 12.143 0.0959 -1.1683 0.7736 24327TIP3 H229556 9.111 4.949 12.110 -1.2176 -0.5483 -0.4182 24328TIP3 OH229557 3.842 4.249 10.057 0.4039 -0.3735 -0.6138 24328TIP3 H129558 3.937 4.248 10.043 0.8204 -0.4779 1.8928 24328TIP3 H229559 3.818 4.156 10.062 0.6387 -0.3691 1.2840 24329TIP3 OH229560 7.274 6.648 8.891 0.1503 -0.2204 0.5454 24329TIP3 H129561 7.197 6.594 8.876 0.1660 -0.3557 0.9267 24329TIP3 H229562 7.334 6.591 8.940 0.6218 -0.2203 -0.0169 24330TIP3 OH229563 2.004 2.071 11.532 0.3810 0.0946 0.2497 24330TIP3 H129564 2.042 2.131 11.469 0.4780 -0.8485 -0.6234 24330TIP3 H229565 1.911 2.094 11.535 0.3711 0.1319 -0.2613 24331TIP3 OH229566 0.645 6.166 2.031 0.3463 -0.6361 -0.5310 24331TIP3 H129567 0.579 6.129 2.090 0.1155 1.3114 0.5142 24331TIP3 H229568 0.600 6.235 1.984 1.4417 0.2744 -0.2966 24332TIP3 OH229569 11.090 11.346 9.972 -0.0649 -0.3781 0.2873 24332TIP3 H129570 11.133 11.400 10.038 -1.3694 0.2047 0.6965 24332TIP3 H229571 11.155 11.336 9.903 0.9122 -0.0055 1.1293 24333TIP3 OH229572 4.633 4.440 1.406 0.6492 0.2201 0.0853 24333TIP3 H129573 4.704 4.375 1.399 -1.4995 -2.1574 -1.8989 24333TIP3 H229574 4.555 4.388 1.426 -1.3027 2.0613 -2.1387 24334TIP3 OH229575 4.248 2.843 10.919 -0.1745 -0.5583 -0.0832 24334TIP3 H129576 4.256 2.906 10.992 -1.1943 -1.6993 1.0592 24334TIP3 H229577 4.160 2.807 10.928 0.2604 -1.8952 -0.9330 24335TIP3 OH229578 7.137 3.233 12.655 0.2935 -0.2700 0.0688 24335TIP3 H129579 7.113 3.326 12.664 1.7849 0.6700 -3.7892 24335TIP3 H229580 7.215 3.223 12.710 1.1378 1.2587 -0.8000 24336TIP3 OH229581 1.042 10.924 11.894 0.1072 0.0825 -0.1956 24336TIP3 H129582 0.976 10.960 11.954 -0.6905 -0.1342 -0.9134 24336TIP3 H229583 0.995 10.914 11.811 1.7369 2.5743 -1.5685 24337TIP3 OH229584 3.568 1.537 11.718 -0.8559 -0.0142 0.0731 24337TIP3 H129585 3.493 1.597 11.719 -1.2618 -0.3970 -2.3441 24337TIP3 H229586 3.569 1.501 11.629 1.9825 -0.3117 0.1427 24338TIP3 OH229587 5.461 7.969 2.430 0.4631 -0.0228 -0.0713 24338TIP3 H129588 5.528 7.987 2.497 0.5518 2.6553 -0.7457 24338TIP3 H229589 5.401 8.044 2.435 -0.0580 -0.1981 -2.3435 24339TIP3 OH229590 5.160 1.249 4.329 0.2497 0.5464 0.4644 24339TIP3 H129591 5.069 1.266 4.303 0.0328 -2.0129 -0.7609 24339TIP3 H229592 5.157 1.247 4.425 -1.5621 -1.8168 0.4452 24340TIP3 OH229593 5.796 10.925 2.931 -0.2730 -0.3140 -0.1849 24340TIP3 H129594 5.739 10.908 2.857 -0.2906 -2.0278 0.1850 24340TIP3 H229595 5.865 10.983 2.897 -0.4065 -0.8985 -1.4682 24341TIP3 OH229596 6.970 3.343 8.659 -0.0086 -0.4438 -0.0717 24341TIP3 H129597 6.949 3.434 8.680 0.6383 -0.4666 0.7108 24341TIP3 H229598 6.885 3.300 8.651 -0.3738 0.5050 -1.8291 24342TIP3 OH229599 11.000 2.815 9.823 -0.0891 -0.0523 0.0524 24342TIP3 H129600 11.085 2.772 9.815 -1.1682 -2.2634 -0.2831 24342TIP3 H229601 11.012 2.901 9.783 1.4972 -1.0104 -1.6456 24343TIP3 OH229602 3.314 7.797 2.769 0.0640 -0.1091 -0.7221 24343TIP3 H129603 3.353 7.884 2.776 -1.3274 0.5625 -0.9814 24343TIP3 H229604 3.272 7.783 2.854 0.4318 -0.6023 -0.6210 24344TIP3 OH229605 6.659 2.237 2.951 0.4246 0.8919 -0.0327 24344TIP3 H129606 6.658 2.200 2.863 -0.3102 0.4289 0.1644 24344TIP3 H229607 6.711 2.176 3.003 -1.0818 -0.0937 0.3737 24345TIP3 OH229608 10.402 0.621 3.509 0.0543 0.3628 0.0214 24345TIP3 H129609 10.336 0.595 3.573 -0.6767 -0.9180 -1.1975 24345TIP3 H229610 10.383 0.714 3.491 -0.2518 0.4996 1.0077 24346TIP3 OH229611 10.937 11.920 4.730 -0.3407 0.1203 0.0146 24346TIP3 H129612 11.012 11.863 4.717 -0.9920 -0.3461 -2.1303 24346TIP3 H229613 10.877 11.870 4.784 0.7434 0.4002 1.5333 24347TIP3 OH229614 7.215 9.087 0.019 -0.8218 -0.2142 -0.0361 24347TIP3 H129615 7.122 9.109 0.020 -0.7317 0.2507 -0.7941 24347TIP3 H229616 7.218 8.992 0.012 -1.2221 -0.3986 1.7836 24348TIP3 OH229617 6.465 9.921 11.352 -0.0305 0.1053 -0.2517 24348TIP3 H129618 6.484 9.890 11.441 -0.9737 -1.2387 -0.4935 24348TIP3 H229619 6.545 9.901 11.303 -0.0317 -0.4806 -0.0241 24349TIP3 OH229620 7.407 7.973 1.064 -0.3831 0.0740 -0.2955 24349TIP3 H129621 7.458 7.988 0.985 0.4051 0.3802 0.2628 24349TIP3 H229622 7.472 7.962 1.134 -1.0671 0.7353 0.4789 24350TIP3 OH229623 0.342 4.686 3.086 -0.1834 -0.3175 -0.0520 24350TIP3 H129624 0.344 4.651 2.997 -1.0506 -0.8039 0.0995 24350TIP3 H229625 0.418 4.646 3.130 1.2480 1.2373 -1.0103 24351TIP3 OH229626 8.502 7.078 12.226 -0.4153 0.3675 -0.6048 24351TIP3 H129627 8.577 7.035 12.183 1.6479 1.5676 1.5799 24351TIP3 H229628 8.527 7.170 12.232 -1.4348 0.5723 1.4040 24352TIP3 OH229629 0.199 1.178 0.277 -0.5529 -0.8291 0.0843 24352TIP3 H129630 0.207 1.084 0.296 0.1969 -0.8363 -0.2246 24352TIP3 H229631 0.112 1.188 0.240 -0.3346 -1.5482 -0.6540 24353TIP3 OH229632 9.647 10.881 10.883 0.2799 0.3737 -0.7207 24353TIP3 H129633 9.574 10.885 10.945 1.3253 -2.3223 0.8265 24353TIP3 H229634 9.637 10.960 10.830 -2.5197 1.1661 0.7918 24354TIP3 OH229635 1.781 0.875 1.861 0.4198 -0.1792 0.1687 24354TIP3 H129636 1.723 0.948 1.883 -0.3409 -0.2910 -1.3537 24354TIP3 H229637 1.835 0.863 1.939 -1.9126 -0.3749 1.8399 24355TIP3 OH229638 2.349 0.239 12.675 -0.0649 0.6748 -0.1697 24355TIP3 H129639 2.310 0.158 12.707 -0.6984 1.0867 0.1065 24355TIP3 H229640 2.419 0.259 12.738 1.0000 -0.3667 -0.9795 24356TIP3 OH229641 5.714 6.974 0.808 -0.6350 -0.3475 0.6262 24356TIP3 H129642 5.788 7.022 0.847 -0.9397 -1.0490 2.1410 24356TIP3 H229643 5.637 7.027 0.830 -1.0086 -1.6127 2.5703 24357TIP3 OH229644 4.304 1.141 8.963 0.2936 -0.2583 -0.8216 24357TIP3 H129645 4.321 1.176 9.050 -0.4393 -1.5684 -0.1185 24357TIP3 H229646 4.390 1.142 8.920 1.4867 -2.8192 1.1634 24358TIP3 OH229647 1.649 9.811 2.313 0.4620 -0.1099 -1.2692 24358TIP3 H129648 1.742 9.829 2.327 0.0700 1.0267 0.0664 24358TIP3 H229649 1.626 9.750 2.384 -0.1061 0.6982 -0.7427 24359TIP3 OH229650 2.885 10.046 9.547 -0.5981 0.4451 1.3472 24359TIP3 H129651 2.962 10.103 9.547 1.3193 -1.8405 -1.8279 24359TIP3 H229652 2.917 9.963 9.581 -1.3032 -0.8335 -0.9136 24360TIP3 OH229653 3.593 0.380 1.783 0.0158 -0.5726 0.0067 24360TIP3 H129654 3.581 0.464 1.739 0.9478 0.6049 1.9080 24360TIP3 H229655 3.604 0.317 1.711 -2.7500 0.5163 -1.5201 24361TIP3 OH229656 6.248 11.052 11.642 -0.2529 -0.6968 -0.0780 24361TIP3 H129657 6.179 10.995 11.675 -2.6114 1.4918 -0.8914 24361TIP3 H229658 6.237 11.051 11.547 -0.5590 1.2490 -0.1112 24362TIP3 OH229659 4.399 7.235 2.636 -0.3340 -0.3544 -0.2328 24362TIP3 H129660 4.493 7.246 2.620 -0.5955 -0.4499 -2.1750 24362TIP3 H229661 4.360 7.316 2.603 -0.9580 -0.3972 0.3763 24363TIP3 OH229662 11.832 6.874 4.799 -0.1487 0.5362 -0.1461 24363TIP3 H129663 11.798 6.874 4.889 0.3365 -0.6616 0.0537 24363TIP3 H229664 11.909 6.818 4.803 -1.4971 -1.5998 -1.7865 24364TIP3 OH229665 0.907 9.684 10.739 -0.2550 0.1935 -0.3374 24364TIP3 H129666 0.951 9.603 10.765 -0.2282 0.7150 1.3436 24364TIP3 H229667 0.828 9.655 10.692 -1.0205 -0.8571 1.5043 24365TIP3 OH229668 4.273 4.327 11.064 0.4403 -0.4155 0.0591 24365TIP3 H129669 4.184 4.316 11.029 0.2202 -0.0120 0.4675 24365TIP3 H229670 4.323 4.255 11.027 0.5646 0.7176 -2.1618 24366TIP3 OH229671 8.621 6.161 12.921 -0.2685 0.1823 0.4575 24366TIP3 H129672 8.599 6.254 12.917 -1.3701 -0.1009 -0.3726 24366TIP3 H229673 8.551 6.122 12.974 0.2114 -0.1758 0.8398 24367TIP3 OH229674 1.058 9.770 9.730 -0.4591 0.2632 0.8052 24367TIP3 H129675 1.045 9.864 9.744 -1.7562 -0.0160 1.6130 24367TIP3 H229676 0.988 9.728 9.779 -0.8456 -1.0872 -0.7974 24368TIP3 OH229677 1.818 5.307 4.153 -0.1978 0.0062 0.4205 24368TIP3 H129678 1.838 5.397 4.128 -0.4035 0.3537 1.4681 24368TIP3 H229679 1.843 5.255 4.077 -0.4993 0.9882 -0.3718 24369TIP3 OH229680 2.046 7.226 2.075 0.1363 -0.3156 0.0962 24369TIP3 H129681 1.994 7.208 1.997 -0.5211 -0.7078 0.6161 24369TIP3 H229682 2.118 7.164 2.070 0.4557 0.0913 -0.5228 24370TIP3 OH229683 2.966 4.854 4.052 -0.2044 -0.1651 0.0963 24370TIP3 H129684 2.913 4.785 4.013 -0.5430 -0.5310 1.1540 24370TIP3 H229685 2.966 4.834 4.146 -1.1167 1.8071 0.5741 24371TIP3 OH229686 10.698 5.495 3.806 0.6083 0.3281 0.7251 24371TIP3 H129687 10.637 5.484 3.878 -0.3149 2.3409 0.3233 24371TIP3 H229688 10.777 5.532 3.846 0.8397 -0.4329 0.9735 24372TIP3 OH229689 8.247 0.813 0.044 -0.4393 -0.2362 -0.0931 24372TIP3 H129690 8.185 0.837 0.113 -0.3805 -0.7173 0.1295 24372TIP3 H229691 8.303 0.890 0.035 1.5492 -1.2215 2.5860 24373TIP3 OH229692 8.685 9.973 8.893 -0.1726 -0.4978 0.6121 24373TIP3 H129693 8.752 10.040 8.912 0.2093 -1.1417 1.6435 24373TIP3 H229694 8.684 9.967 8.798 0.4423 0.3290 0.5382 24374TIP3 OH229695 10.410 3.442 0.158 0.3161 0.0419 -0.6010 24374TIP3 H129696 10.348 3.408 0.222 -1.0646 2.0272 -0.8224 24374TIP3 H229697 10.484 3.381 0.162 0.4824 0.2579 3.1291 24375TIP3 OH229698 1.995 2.854 9.745 0.1180 -0.4473 -0.1390 24375TIP3 H129699 1.935 2.802 9.799 -1.1136 -0.5714 -1.5441 24375TIP3 H229700 2.048 2.789 9.699 -1.0832 -0.5270 -1.5160 24376TIP3 OH229701 0.724 4.587 12.704 0.6727 0.0508 0.4118 24376TIP3 H129702 0.732 4.635 12.622 -2.6969 2.6787 1.4003 24376TIP3 H229703 0.683 4.504 12.681 -1.6950 1.4021 -0.4914 24377TIP3 OH229704 6.808 10.783 11.767 -0.3328 -0.4591 -0.7524 24377TIP3 H129705 6.730 10.837 11.779 0.2044 0.0808 0.4010 24377TIP3 H229706 6.868 10.838 11.715 -0.1207 -0.2784 -0.3166 24378TIP3 OH229707 9.804 8.940 9.535 0.4440 -0.7108 0.1720 24378TIP3 H129708 9.822 8.932 9.628 -0.1687 0.1820 0.3788 24378TIP3 H229709 9.714 8.909 9.525 0.7878 -1.6056 -0.2624 24379TIP3 OH229710 4.482 10.403 11.146 -0.1232 -0.0638 0.2442 24379TIP3 H129711 4.576 10.404 11.163 0.3861 1.3950 -2.1416 24379TIP3 H229712 4.455 10.494 11.155 -0.8547 -0.1175 -1.1067 24380TIP3 OH229713 3.826 4.071 11.771 -0.0941 0.1234 0.2027 24380TIP3 H129714 3.784 4.152 11.798 -1.9102 0.4237 -3.0322 24380TIP3 H229715 3.767 4.002 11.803 -0.9816 0.3580 -0.8555 24381TIP3 OH229716 1.848 7.928 8.949 -0.1761 0.5598 -0.2445 24381TIP3 H129717 1.896 7.851 8.980 -0.5370 0.6963 0.6939 24381TIP3 H229718 1.758 7.913 8.979 -0.1665 1.5204 0.2976 24382TIP3 OH229719 3.373 9.966 2.145 -0.0157 -0.2931 -0.6103 24382TIP3 H129720 3.339 9.887 2.105 -1.3619 0.0303 -0.1507 24382TIP3 H229721 3.445 9.936 2.201 -1.2001 -1.3420 0.3923 24383TIP3 OH229722 11.359 3.486 12.339 -0.4909 -0.4838 -0.2284 24383TIP3 H129723 11.363 3.442 12.423 -1.5826 1.3501 0.8461 24383TIP3 H229724 11.450 3.510 12.320 -0.5383 1.7746 1.9893 24384TIP3 OH229725 8.110 10.168 9.217 -0.0172 -0.0929 0.5466 24384TIP3 H129726 8.115 10.248 9.269 -1.6994 -0.8957 2.0491 24384TIP3 H229727 8.181 10.177 9.153 -0.9165 3.1675 -0.1955 24385TIP3 OH229728 6.802 10.906 3.933 -0.3004 -0.7830 -0.4236 24385TIP3 H129729 6.710 10.883 3.945 -0.1085 -0.9004 1.0000 24385TIP3 H229730 6.839 10.902 4.021 0.7858 0.5052 -0.7921 24386TIP3 OH229731 6.529 7.301 9.698 -0.1066 0.5313 -0.1965 24386TIP3 H129732 6.560 7.298 9.788 -0.6263 0.4147 -0.0175 24386TIP3 H229733 6.490 7.388 9.689 -1.4672 -0.0189 0.1773 24387TIP3 OH229734 5.720 8.242 3.756 -0.1313 0.2753 -0.2408 24387TIP3 H129735 5.703 8.153 3.788 -0.0558 0.5856 0.6981 24387TIP3 H229736 5.798 8.233 3.701 1.2356 0.0617 1.5883 24388TIP3 OH229737 6.514 5.536 2.831 0.1830 0.2799 -0.4746 24388TIP3 H129738 6.472 5.621 2.826 -1.2381 -0.2711 1.2302 24388TIP3 H229739 6.561 5.527 2.748 0.2459 2.6344 -0.7401 24389TIP3 OH229740 11.028 1.438 3.300 0.0263 0.6376 -0.7699 24389TIP3 H129741 11.117 1.446 3.267 -0.0672 -0.2338 -1.2814 24389TIP3 H229742 11.002 1.527 3.322 0.9964 0.9084 -0.6689 24390TIP3 OH229743 11.229 0.265 11.391 0.3292 -0.5421 -0.2870 24390TIP3 H129744 11.251 0.303 11.476 -2.5631 -2.7645 1.6483 24390TIP3 H229745 11.188 0.336 11.342 0.1696 0.2584 0.9860 24391TIP3 OH229746 8.232 11.177 11.114 0.3738 -0.5365 0.5190 24391TIP3 H129747 8.321 11.183 11.149 0.8247 2.1720 -0.8441 24391TIP3 H229748 8.243 11.154 11.022 -0.1356 1.7869 -0.1765 24392TIP3 OH229749 11.459 3.170 4.251 -0.7931 0.4721 0.0739 24392TIP3 H129750 11.503 3.136 4.329 -0.8874 -1.1796 -0.5438 24392TIP3 H229751 11.529 3.204 4.197 -0.7746 2.1044 1.0721 24393TIP3 OH229752 6.291 2.241 11.919 0.1895 0.2043 0.7776 24393TIP3 H129753 6.237 2.316 11.891 -2.0322 -1.0992 1.3061 24393TIP3 H229754 6.287 2.243 12.015 1.2848 0.1851 0.8359 24394TIP3 OH229755 2.291 0.749 3.708 -0.4564 -0.3131 -0.3588 24394TIP3 H129756 2.289 0.799 3.789 -1.1731 -1.3494 0.2800 24394TIP3 H229757 2.383 0.742 3.686 -0.1652 -1.0560 1.0206 24395TIP3 OH229758 7.429 10.482 10.314 -0.3385 -0.1984 0.3762 24395TIP3 H129759 7.415 10.421 10.241 0.2086 -0.8602 0.8097 24395TIP3 H229760 7.501 10.537 10.286 1.0350 -1.5673 1.0747 24396TIP3 OH229761 4.882 5.255 9.802 0.4401 0.3231 -0.2526 24396TIP3 H129762 4.870 5.204 9.722 0.3622 1.0387 -0.7140 24396TIP3 H229763 4.917 5.339 9.771 1.5055 0.2070 0.5675 24397TIP3 OH229764 3.153 3.193 12.369 0.2802 0.4747 0.6073 24397TIP3 H129765 3.126 3.270 12.420 -3.2503 -0.1943 -0.0058 24397TIP3 H229766 3.134 3.217 12.278 0.2698 -0.6646 0.2917 24398TIP3 OH229767 6.713 4.747 8.189 0.2808 0.4765 -0.6075 24398TIP3 H129768 6.706 4.651 8.192 0.5349 0.4646 -0.2485 24398TIP3 H229769 6.636 4.778 8.236 1.9793 0.3674 2.4929 24399TIP3 OH229770 9.384 0.129 11.864 0.0773 0.2047 -0.1998 24399TIP3 H129771 9.454 0.071 11.894 -0.4607 -0.7521 -0.7291 24399TIP3 H229772 9.422 0.217 11.868 0.6895 -0.0932 1.2790 24400TIP3 OH229773 1.281 0.908 8.901 -0.7930 0.0881 -0.1073 24400TIP3 H129774 1.239 0.980 8.854 0.3643 0.0941 -1.2032 24400TIP3 H229775 1.309 0.946 8.984 -1.4483 0.5110 -0.0696 24401TIP3 OH229776 8.203 10.207 11.801 0.6017 0.0200 -0.4369 24401TIP3 H129777 8.234 10.142 11.864 -0.8486 0.0371 0.3323 24401TIP3 H229778 8.237 10.290 11.833 -2.2807 0.4262 1.9279 24402TIP3 OH229779 3.098 5.961 3.307 0.0819 0.0903 0.0846 24402TIP3 H129780 3.177 6.015 3.308 1.3782 -1.7324 -0.0935 24402TIP3 H229781 3.041 6.001 3.373 1.1826 1.3769 0.2964 24403TIP3 OH229782 2.351 5.327 12.809 -0.1137 0.2428 0.4592 24403TIP3 H129783 2.368 5.394 12.742 0.0121 -0.2819 -0.0431 24403TIP3 H229784 2.367 5.372 12.892 -1.6459 1.3178 0.2158 24404TIP3 OH229785 0.151 2.991 9.858 0.1458 0.2533 -0.3263 24404TIP3 H129786 0.063 3.029 9.861 -0.5131 -0.8703 -2.7429 24404TIP3 H229787 0.146 2.914 9.914 -1.2731 -1.2592 -2.3899 24405TIP3 OH229788 3.459 4.072 2.816 0.1679 0.7745 0.3460 24405TIP3 H129789 3.484 4.021 2.739 0.4618 2.4352 -0.7119 24405TIP3 H229790 3.516 4.149 2.814 -0.9912 1.6997 1.2575 24406TIP3 OH229791 2.697 3.191 2.666 0.2686 -0.0210 -0.7039 24406TIP3 H129792 2.699 3.258 2.735 3.0380 -1.3685 0.6773 24406TIP3 H229793 2.769 3.215 2.607 0.7614 -1.3018 -0.6474 24407TIP3 OH229794 10.900 1.017 0.958 -0.1140 -0.0713 -0.5855 24407TIP3 H129795 10.935 1.065 0.883 -0.9963 -0.7880 -1.4719 24407TIP3 H229796 10.808 1.044 0.964 0.0028 0.1734 0.4062 24408TIP3 OH229797 10.183 8.102 2.936 0.7974 0.5221 -0.4757 24408TIP3 H129798 10.096 8.071 2.960 1.0080 -0.6673 -1.1330 24408TIP3 H229799 10.177 8.197 2.936 -0.6936 0.4485 -1.1665 24409TIP3 OH229800 9.031 1.276 3.022 -0.3483 0.1888 -0.2149 24409TIP3 H129801 9.030 1.323 3.105 -1.8031 -0.2114 0.0201 24409TIP3 H229802 9.108 1.311 2.976 -0.5165 1.6846 0.5693 24410TIP3 OH229803 3.988 3.055 12.565 -0.2539 -0.0680 -0.2320 24410TIP3 H129804 3.924 3.104 12.513 0.7819 0.1889 -1.3229 24410TIP3 H229805 3.937 2.987 12.609 -1.4078 0.7341 -0.2978 24411TIP3 OH229806 4.659 10.781 12.374 -0.3632 0.2049 0.6714 24411TIP3 H129807 4.598 10.716 12.339 1.8766 -1.2563 -0.7184 24411TIP3 H229808 4.704 10.736 12.445 -0.3247 0.9938 1.1544 24412TIP3 OH229809 1.119 11.771 3.023 -0.0377 -0.8114 0.0899 24412TIP3 H129810 1.185 11.768 2.953 -1.2530 -3.2196 -1.0821 24412TIP3 H229811 1.164 11.812 3.097 2.0632 -0.3665 -1.3386 24413TIP3 OH229812 11.043 4.467 0.117 -0.5238 -0.1825 0.1479 24413TIP3 H129813 11.012 4.500 0.202 0.1100 -0.5650 0.5389 24413TIP3 H229814 11.011 4.530 0.053 -0.2575 0.5907 0.7662 24414TIP3 OH229815 10.304 5.571 3.509 -0.3758 -0.6158 -1.0475 24414TIP3 H129816 10.340 5.620 3.435 -0.2475 -0.6101 -0.9816 24414TIP3 H229817 10.243 5.509 3.470 -1.4462 0.4090 -1.0360 24415TIP3 OH229818 0.244 11.183 8.570 0.3116 0.0027 0.3977 24415TIP3 H129819 0.213 11.257 8.621 1.8874 0.8383 0.2020 24415TIP3 H229820 0.174 11.167 8.506 -0.0752 1.3047 0.4600 24416TIP3 OH229821 9.964 9.945 10.870 -0.1031 -0.7789 0.6201 24416TIP3 H129822 10.030 9.977 10.809 -0.4415 0.2892 0.7919 24416TIP3 H229823 9.961 9.851 10.856 0.3972 -0.6449 -0.4345 24417TIP3 OH229824 4.853 8.728 11.922 -0.4406 0.5945 -0.1942 24417TIP3 H129825 4.895 8.648 11.891 0.3437 0.8141 0.2822 24417TIP3 H229826 4.770 8.732 11.874 -0.6994 -0.7343 0.0958 24418TIP3 OH229827 8.225 2.213 0.641 0.2566 -0.1277 -0.4363 24418TIP3 H129828 8.296 2.214 0.705 -0.2143 -0.2946 0.0962 24418TIP3 H229829 8.171 2.139 0.667 -1.7166 1.6837 0.9680 24419TIP3 OH229830 9.681 3.021 10.905 0.0749 0.6195 -0.4265 24419TIP3 H129831 9.644 3.029 10.992 1.3296 0.1710 0.1770 24419TIP3 H229832 9.757 2.963 10.916 0.0754 0.2857 -1.8685 24420TIP3 OH229833 11.853 10.305 9.948 0.1643 0.2099 -0.4638 24420TIP3 H129834 11.928 10.295 10.007 -0.0821 0.2375 -0.1371 24420TIP3 H229835 11.782 10.334 10.006 -0.7895 -2.2540 -0.2776 24421TIP3 OH229836 2.632 4.733 2.288 -0.2532 0.0823 0.0222 24421TIP3 H129837 2.581 4.789 2.347 -0.5176 1.2944 -1.2903 24421TIP3 H229838 2.621 4.773 2.202 1.8050 -0.4208 -0.5306 24422TIP3 OH229839 10.482 9.118 10.002 -0.6497 -0.3130 -0.2772 24422TIP3 H129840 10.422 9.066 9.948 -0.8605 -0.6722 0.2964 24422TIP3 H229841 10.512 9.057 10.070 0.9112 -0.3482 -0.9503 24423TIP3 OH229842 0.385 8.836 10.335 -0.6856 -0.8907 -0.3049 24423TIP3 H129843 0.312 8.851 10.275 -0.0995 -0.6904 -0.9820 24423TIP3 H229844 0.343 8.815 10.419 -1.5738 1.3283 -0.1161 24424TIP3 OH229845 6.653 11.845 12.859 -0.0304 0.2995 0.2137 24424TIP3 H129846 6.687 11.804 12.780 0.4676 0.3463 0.4041 24424TIP3 H229847 6.663 11.939 12.845 2.4707 0.2732 1.3752 24425TIP3 OH229848 4.279 7.804 1.415 -0.4649 -0.0259 0.4255 24425TIP3 H129849 4.243 7.889 1.389 -0.5581 -0.4871 -0.9923 24425TIP3 H229850 4.222 7.740 1.373 0.2351 -0.7874 0.6138 24426TIP3 OH229851 0.115 10.060 9.139 0.2581 -0.0821 -0.1435 24426TIP3 H129852 0.160 9.980 9.165 -0.1110 -0.4386 -0.5790 24426TIP3 H229853 0.125 10.119 9.214 -3.0405 -1.9856 2.0619 24427TIP3 OH229854 4.076 2.361 3.944 0.5307 0.0741 -0.0328 24427TIP3 H129855 4.018 2.408 4.005 -0.0126 -1.0329 0.3293 24427TIP3 H229856 4.106 2.285 3.993 -0.6346 -1.3402 -1.4151 24428TIP3 OH229857 8.957 2.727 1.720 -0.0678 -0.4368 0.0343 24428TIP3 H129858 9.002 2.673 1.654 -0.1193 -1.1480 0.5680 24428TIP3 H229859 8.903 2.786 1.669 -1.0454 -1.7874 -0.5594 24429TIP3 OH229860 8.072 9.899 9.630 -0.1564 -0.6650 0.6037 24429TIP3 H129861 7.992 9.944 9.601 -0.3898 -1.1768 0.4515 24429TIP3 H229862 8.114 9.962 9.690 -1.2553 -0.8357 1.5964 24430TIP3 OH229863 0.394 8.777 0.888 0.3557 -0.7523 -0.4933 24430TIP3 H129864 0.384 8.694 0.841 1.5397 -1.1571 -0.0665 24430TIP3 H229865 0.385 8.843 0.820 1.1908 -1.3016 -1.1596 24431TIP3 OH229866 3.025 5.725 10.043 -0.3589 -0.2159 0.6473 24431TIP3 H129867 3.100 5.751 10.096 -1.3054 -2.3492 3.2486 24431TIP3 H229868 3.025 5.629 10.046 -2.5366 -0.3040 -0.2534 24432TIP3 OH229869 11.475 1.341 1.275 -0.0526 0.3924 -0.8813 24432TIP3 H129870 11.559 1.368 1.313 -0.7529 -0.5998 1.5256 24432TIP3 H229871 11.433 1.423 1.250 0.3764 1.1410 0.7199 24433TIP3 OH229872 10.414 10.080 11.948 -0.0266 0.1990 0.7768 24433TIP3 H129873 10.328 10.115 11.971 0.2304 0.3961 1.4663 24433TIP3 H229874 10.420 9.998 11.997 -0.5801 -0.7934 -0.7352 24434TIP3 OH229875 9.234 4.797 3.984 -0.4026 -0.0100 0.0969 24434TIP3 H129876 9.200 4.723 4.034 1.8721 -0.7754 0.6369 24434TIP3 H229877 9.325 4.774 3.966 0.4054 2.6908 0.3181 24435TIP3 OH229878 3.617 6.362 2.662 0.4322 0.3625 -0.6609 24435TIP3 H129879 3.696 6.377 2.611 0.9170 3.7828 0.8424 24435TIP3 H229880 3.600 6.445 2.707 -2.9779 -0.7850 0.5567 24436TIP3 OH229881 11.285 2.058 1.559 -0.2378 -0.6099 0.0952 24436TIP3 H129882 11.258 2.118 1.629 -1.3809 -0.4011 -0.5038 24436TIP3 H229883 11.380 2.054 1.567 -0.1759 0.9153 0.4630 24437TIP3 OH229884 5.897 5.890 3.885 0.3795 0.2280 0.0315 24437TIP3 H129885 5.811 5.932 3.888 0.5246 0.5178 0.0987 24437TIP3 H229886 5.902 5.851 3.798 1.2231 2.4024 -0.9460 24438TIP3 OH229887 7.722 3.857 3.003 -0.2521 0.3817 0.1149 24438TIP3 H129888 7.795 3.813 2.960 -0.0414 1.0510 -0.2142 24438TIP3 H229889 7.646 3.835 2.949 -0.3424 -0.4856 0.5731 24439TIP3 OH229890 1.538 2.461 0.590 -0.1172 -0.0255 0.1289 24439TIP3 H129891 1.486 2.388 0.557 -0.7443 0.1324 0.7421 24439TIP3 H229892 1.619 2.457 0.540 -0.1701 -1.1010 0.1072 24440TIP3 OH229893 2.395 7.771 11.389 -0.0988 -0.1021 -0.4584 24440TIP3 H129894 2.391 7.735 11.300 0.8235 0.4300 -0.7308 24440TIP3 H229895 2.482 7.745 11.421 0.8939 2.3448 -0.9053 24441TIP3 OH229896 2.493 7.732 12.494 -0.0110 -0.2393 0.6033 24441TIP3 H129897 2.483 7.746 12.400 0.9144 -0.3366 0.4794 24441TIP3 H229898 2.439 7.655 12.513 0.6044 -0.8368 -0.0394 24442TIP3 OH229899 11.022 0.551 8.234 -0.1408 0.2711 -0.3419 24442TIP3 H129900 11.048 0.601 8.312 0.5748 -0.5568 -0.0417 24442TIP3 H229901 11.028 0.615 8.162 1.6320 0.4250 -0.1094 24443TIP3 OH229902 3.536 11.838 8.424 0.4003 -0.8273 -0.3132 24443TIP3 H129903 3.535 11.763 8.483 -0.8799 -0.5040 0.1078 24443TIP3 H229904 3.578 11.806 8.344 1.1761 -1.5713 0.3767 24444TIP3 OH229905 1.449 0.902 2.021 0.0595 -0.0193 -0.4215 24444TIP3 H129906 1.518 0.957 1.983 1.6606 -1.8145 -0.2616 24444TIP3 H229907 1.381 0.964 2.047 1.9556 1.9405 0.1903 24445TIP3 OH229908 1.689 9.724 1.535 -0.0773 -0.2416 0.1992 24445TIP3 H129909 1.620 9.659 1.543 -0.1972 -0.2300 -0.6566 24445TIP3 H229910 1.767 9.673 1.511 0.1063 -0.2000 0.6902 24446TIP3 OH229911 6.038 10.533 11.016 0.4425 0.0256 0.2645 24446TIP3 H129912 6.080 10.469 11.074 -2.8731 -1.3782 1.3078 24446TIP3 H229913 6.021 10.609 11.072 2.1005 0.9074 -0.3481 24447TIP3 OH229914 7.539 0.776 9.377 0.5762 -0.1385 0.3085 24447TIP3 H129915 7.532 0.853 9.319 0.9125 0.2790 0.8147 24447TIP3 H229916 7.468 0.788 9.440 1.4962 0.5076 1.2535 24448TIP3 OH229917 9.890 2.855 10.970 0.4392 1.0504 -0.2232 24448TIP3 H129918 9.948 2.793 10.927 0.6312 1.2049 -0.1886 24448TIP3 H229919 9.892 2.829 11.063 -1.4605 -0.4840 -0.5566 24449TIP3 OH229920 4.519 6.551 9.176 -0.3078 -0.0765 -0.1381 24449TIP3 H129921 4.502 6.644 9.187 -1.2521 -0.3588 1.1230 24449TIP3 H229922 4.460 6.509 9.239 0.9108 -1.4590 0.1444 24450TIP3 OH229923 11.372 9.956 11.244 -0.1381 1.0205 -0.1922 24450TIP3 H129924 11.364 9.868 11.281 -1.8257 0.6176 -1.3917 24450TIP3 H229925 11.404 10.009 11.317 -0.9310 -0.2254 1.1297 24451TIP3 OH229926 3.806 11.634 10.000 0.2471 -0.1926 0.0525 24451TIP3 H129927 3.774 11.588 9.923 0.1557 2.3363 -1.5285 24451TIP3 H229928 3.748 11.709 10.009 0.7339 -0.0064 2.1787 24452TIP3 OH229929 0.406 4.367 1.690 -0.1216 0.0695 0.1947 24452TIP3 H129930 0.464 4.300 1.654 -0.7637 -1.1322 1.3375 24452TIP3 H229931 0.379 4.418 1.614 1.4576 -0.0859 -0.5229 24453TIP3 OH229932 11.383 0.639 10.940 0.6485 0.3268 0.2361 24453TIP3 H129933 11.289 0.657 10.944 0.4250 -0.6068 -0.4935 24453TIP3 H229934 11.389 0.544 10.928 1.7456 0.0286 2.5790 24454TIP3 OH229935 8.957 8.495 10.660 0.3331 -0.3003 0.3196 24454TIP3 H129936 8.927 8.411 10.696 -1.0602 -0.0399 -0.1611 24454TIP3 H229937 8.972 8.550 10.737 0.9161 -0.8809 0.6254 24455TIP3 OH229938 9.152 7.741 3.752 -0.3564 -0.3742 0.1073 24455TIP3 H129939 9.197 7.825 3.761 1.4592 -0.8701 -2.9325 24455TIP3 H229940 9.060 7.761 3.769 -0.3462 2.7937 -2.4986 24456TIP3 OH229941 6.230 2.118 3.939 0.3209 0.1003 0.4815 24456TIP3 H129942 6.195 2.117 4.028 -1.9075 1.6014 -0.2970 24456TIP3 H229943 6.310 2.170 3.946 -1.2575 2.6441 1.2394 24457TIP3 OH229944 5.488 1.513 10.043 -0.2910 -0.9016 0.8831 24457TIP3 H129945 5.395 1.508 10.063 -0.7388 0.4693 -0.6835 24457TIP3 H229946 5.509 1.427 10.008 -0.8333 -1.3881 1.7168 24458TIP3 OH229947 8.426 0.175 10.793 -0.1608 0.5865 0.2620 24458TIP3 H129948 8.500 0.197 10.850 -0.4394 -1.0102 1.3291 24458TIP3 H229949 8.385 0.100 10.836 -2.1667 1.1696 -0.5319 24459TIP3 OH229950 8.399 2.023 9.173 -0.5758 -0.0102 0.0208 24459TIP3 H129951 8.456 2.098 9.162 -0.3614 -0.2037 -0.1906 24459TIP3 H229952 8.354 2.039 9.256 -2.2669 1.4824 -1.1345 24460TIP3 OH229953 1.666 5.010 12.545 0.3800 0.1748 -0.0983 24460TIP3 H129954 1.755 4.982 12.568 0.1094 0.4518 1.4104 24460TIP3 H229955 1.664 5.103 12.567 0.1199 0.5002 -1.4519 24461TIP3 OH229956 11.312 4.640 10.969 0.2705 0.2967 -0.5965 24461TIP3 H129957 11.278 4.571 10.913 1.4546 0.6209 -1.7640 24461TIP3 H229958 11.388 4.674 10.922 1.0898 0.8415 1.0399 24462TIP3 OH229959 8.184 0.669 10.795 0.0125 0.1494 0.2038 24462TIP3 H129960 8.238 0.594 10.818 -0.2063 -0.0006 0.2253 24462TIP3 H229961 8.206 0.687 10.704 -2.2507 -1.9329 -0.8701 24463TIP3 OH229962 9.608 5.783 0.942 0.3377 0.4166 0.4644 24463TIP3 H129963 9.638 5.697 0.910 -0.1034 0.2052 0.6109 24463TIP3 H229964 9.681 5.842 0.923 0.6055 0.0298 0.2649 24464TIP3 OH229965 2.287 10.477 0.974 0.3198 -0.0211 -0.1743 24464TIP3 H129966 2.278 10.402 1.032 0.1995 -0.6046 -0.9347 24464TIP3 H229967 2.349 10.448 0.907 -3.0484 -1.1444 -3.1205 24465TIP3 OH229968 5.625 3.443 11.298 0.0737 0.1199 -0.0146 24465TIP3 H129969 5.623 3.357 11.340 -0.5234 -0.4881 -1.2421 24465TIP3 H229970 5.572 3.499 11.354 -2.2997 -1.1272 -0.8638 24466TIP3 OH229971 4.910 4.230 11.082 -0.8382 -0.1243 0.7508 24466TIP3 H129972 4.952 4.180 11.012 0.9333 1.8303 0.2915 24466TIP3 H229973 4.836 4.177 11.110 0.0315 -2.2221 -0.7314 24467TIP3 OH229974 11.173 7.455 3.455 -0.5913 0.2168 -0.4691 24467TIP3 H129975 11.121 7.390 3.407 0.6559 -0.1743 -1.3752 24467TIP3 H229976 11.211 7.405 3.528 -1.5914 0.5420 0.2927 24468TIP3 OH229977 2.442 0.680 9.680 0.1132 -0.1435 0.4472 24468TIP3 H129978 2.467 0.772 9.688 -0.5227 0.0587 0.2145 24468TIP3 H229979 2.524 0.634 9.663 0.4414 0.3778 0.5977 24469TIP3 OH229980 8.076 6.926 12.625 0.0246 -0.3499 0.4487 24469TIP3 H129981 7.982 6.912 12.620 -0.1633 -0.2143 2.5908 24469TIP3 H229982 8.114 6.839 12.616 -0.2135 -0.2827 -1.4722 24470TIP3 OH229983 9.703 0.410 3.059 0.7230 -0.0931 0.6979 24470TIP3 H129984 9.669 0.377 2.975 -1.5377 0.3467 1.3753 24470TIP3 H229985 9.682 0.341 3.122 3.3758 -0.9155 0.8141 24471TIP3 OH229986 9.460 0.694 1.636 0.2068 -0.1359 -0.6552 24471TIP3 H129987 9.534 0.635 1.622 -0.5649 -1.1024 -0.7567 24471TIP3 H229988 9.439 0.685 1.729 -0.3142 -0.5090 -0.8061 24472TIP3 OH229989 8.824 7.223 8.175 -0.4287 0.2104 -0.3574 24472TIP3 H129990 8.863 7.275 8.106 -0.4174 0.5212 -0.1195 24472TIP3 H229991 8.863 7.136 8.165 -1.1016 0.0059 -1.2944 24473TIP3 OH229992 2.408 6.877 3.742 0.0684 -0.0451 -0.0965 24473TIP3 H129993 2.377 6.787 3.733 -1.5849 0.3538 1.1030 24473TIP3 H229994 2.383 6.903 3.831 2.0149 1.0662 0.1960 24474TIP3 OH229995 4.992 3.787 4.487 0.3568 0.0878 0.0994 24474TIP3 H129996 4.903 3.763 4.463 0.3482 -0.4320 0.5989 24474TIP3 H229997 5.009 3.870 4.443 -0.0626 -0.2467 -0.7007 24475TIP3 OH229998 9.809 8.569 4.229 0.1955 -0.7543 -0.2192 24475TIP3 H129999 9.828 8.650 4.183 -3.2556 -1.2047 -2.8506 24475TIP3 H230000 9.785 8.597 4.318 -2.5668 1.4626 -1.5002 24476TIP3 OH230001 5.850 2.560 10.548 -0.4780 0.2824 0.2647 24476TIP3 H130002 5.796 2.638 10.560 0.4932 1.1658 -0.8323 24476TIP3 H230003 5.827 2.527 10.461 0.4380 0.4588 -0.0628 24477TIP3 OH230004 8.778 7.279 10.995 -0.2093 0.3417 -0.3784 24477TIP3 H130005 8.805 7.363 11.034 0.8934 -0.0862 -0.1893 24477TIP3 H230006 8.720 7.240 11.061 0.5749 0.2311 0.2658 24478TIP3 OH230007 2.148 2.709 11.336 0.2800 0.1733 -0.5276 24478TIP3 H130008 2.065 2.662 11.338 1.7840 -2.6894 0.5509 24478TIP3 H230009 2.173 2.710 11.244 -0.7833 0.8336 -0.8275 24479TIP3 OH230010 3.905 11.639 0.808 0.3029 0.2515 0.7729 24479TIP3 H130011 3.842 11.568 0.794 -1.6677 2.0711 -0.1784 24479TIP3 H230012 3.910 11.648 0.903 0.6083 -1.1266 0.9149 24480TIP3 OH230013 0.337 7.947 1.804 -0.7960 -0.7879 -0.0562 24480TIP3 H130014 0.419 7.906 1.775 -0.3942 -0.4803 0.6297 24480TIP3 H230015 0.271 7.878 1.792 -0.5480 -0.8629 -1.1240 24481TIP3 OH230016 4.937 0.985 1.111 -0.5441 0.5038 0.1482 24481TIP3 H130017 4.995 0.995 1.036 -0.1315 -1.0778 0.2009 24481TIP3 H230018 4.981 0.919 1.165 -1.1554 1.1389 1.4559 24482TIP3 OH230019 5.163 1.748 2.573 -0.5902 -0.8830 0.6842 24482TIP3 H130020 5.127 1.830 2.540 2.1777 0.4098 0.6286 24482TIP3 H230021 5.199 1.771 2.659 0.1179 -2.0611 0.7181 24483TIP3 OH230022 5.420 10.136 11.711 0.0037 -0.1487 -0.3257 24483TIP3 H130023 5.474 10.057 11.716 2.7165 1.5723 -0.4774 24483TIP3 H230024 5.417 10.157 11.618 1.6727 1.3769 -0.0878 24484TIP3 OH230025 3.207 0.945 11.459 0.5265 0.0200 0.1955 24484TIP3 H130026 3.163 0.985 11.384 -2.5933 -2.9754 0.1951 24484TIP3 H230027 3.148 0.964 11.533 0.9021 -1.3524 0.8664 24485TIP3 OH230028 5.420 1.053 12.331 0.0239 -0.1325 0.4374 24485TIP3 H130029 5.439 1.143 12.303 0.0820 -0.0273 0.8111 24485TIP3 H230030 5.329 1.056 12.359 0.4424 0.1676 1.8482 24486TIP3 OH230031 0.208 8.750 8.698 -0.2261 0.2512 -0.4304 24486TIP3 H130032 0.152 8.813 8.653 -3.1036 -0.4273 1.9318 24486TIP3 H230033 0.231 8.793 8.781 1.2805 -0.2371 -0.5604 24487TIP3 OH230034 0.767 11.530 10.228 0.7546 0.4317 -0.3735 24487TIP3 H130035 0.772 11.619 10.193 1.8167 1.0202 1.1482 24487TIP3 H230036 0.828 11.530 10.302 -0.5927 -1.0345 0.8129 24488TIP3 OH230037 1.412 7.676 10.881 -0.2044 -0.3905 0.0092 24488TIP3 H130038 1.349 7.710 10.818 -0.4737 -1.6203 -0.3965 24488TIP3 H230039 1.372 7.597 10.916 2.0153 -2.5257 -1.9481 24489TIP3 OH230040 8.304 2.650 12.702 -0.2805 0.5497 -0.4380 24489TIP3 H130041 8.369 2.581 12.718 -1.2991 -0.6155 -1.0707 24489TIP3 H230042 8.321 2.678 12.612 0.2931 1.3099 -0.0954 24490TIP3 OH230043 11.655 8.015 9.150 0.8705 0.0753 -0.0894 24490TIP3 H130044 11.724 8.040 9.211 0.7809 -1.7242 0.8248 24490TIP3 H230045 11.616 7.936 9.189 -1.0894 0.4980 -1.0416 24491TIP3 OH230046 0.690 3.153 12.271 -0.3099 -0.1389 0.5099 24491TIP3 H130047 0.750 3.143 12.197 -0.8555 -1.3454 0.2075 24491TIP3 H230048 0.747 3.170 12.345 0.2768 0.6267 -0.0938 24492TIP3 OH230049 9.263 9.377 9.307 -0.2659 -0.3282 -0.0829 24492TIP3 H130050 9.229 9.314 9.243 0.2907 -2.2676 1.4142 24492TIP3 H230051 9.346 9.338 9.336 0.8991 1.9170 -0.2090 24493TIP3 OH230052 9.760 7.955 3.479 -0.4723 -0.4068 -0.5437 24493TIP3 H130053 9.732 7.996 3.397 -0.2096 -1.8382 -1.3988 24493TIP3 H230054 9.818 8.019 3.520 -1.8156 0.9642 -0.6967 24494TIP3 OH230055 7.579 11.705 10.783 -0.3075 0.5521 -0.1314 24494TIP3 H130056 7.570 11.798 10.803 -0.1061 0.8889 -1.5481 24494TIP3 H230057 7.626 11.702 10.700 1.7170 -0.8677 0.9576 24495TIP3 OH230058 2.201 4.616 0.984 0.1207 -0.5216 -0.3524 24495TIP3 H130059 2.133 4.649 0.925 -0.4011 -0.3011 0.3541 24495TIP3 H230060 2.277 4.603 0.929 0.2598 1.6210 -0.7213 24496TIP3 OH230061 8.505 11.748 2.946 0.1306 0.6808 -0.6172 24496TIP3 H130062 8.565 11.764 2.873 0.3707 2.1142 -0.1352 24496TIP3 H230063 8.444 11.822 2.943 -0.7083 0.0175 -0.1950 24497TIP3 OH230064 8.073 4.856 10.670 0.2457 0.6644 0.0210 24497TIP3 H130065 8.000 4.804 10.636 0.5615 -0.4445 0.9568 24497TIP3 H230066 8.053 4.867 10.763 2.1616 -1.3496 0.7634 24498TIP3 OH230067 9.753 7.438 1.587 0.1086 -0.1401 0.4202 24498TIP3 H130068 9.755 7.524 1.629 0.9014 0.1623 -0.2126 24498TIP3 H230069 9.845 7.411 1.583 -0.2125 -1.5496 1.6679 24499TIP3 OH230070 4.961 10.517 3.751 0.4779 0.7651 -0.5510 24499TIP3 H130071 4.888 10.468 3.714 1.2546 -1.3834 0.5483 24499TIP3 H230072 5.025 10.522 3.680 1.1273 -1.5392 -0.2344 24500TIP3 OH230073 7.008 6.626 3.913 -0.6127 -0.1599 -0.4603 24500TIP3 H130074 7.095 6.590 3.928 -0.5512 -0.1424 -0.7585 24500TIP3 H230075 7.008 6.710 3.958 -1.2114 -1.1140 1.4041 24501TIP3 OH230076 11.112 1.381 0.272 0.6449 -0.6105 -0.1956 24501TIP3 H130077 11.140 1.392 0.182 -0.3416 -1.7985 -0.6790 24501TIP3 H230078 11.019 1.360 0.267 0.3087 0.3838 1.1785 24502TIP3 OH230079 6.426 1.398 1.422 0.3979 0.2829 -0.4977 24502TIP3 H130080 6.415 1.382 1.516 -3.8659 -1.1663 -1.0377 24502TIP3 H230081 6.448 1.313 1.385 -1.4813 0.0364 -1.1326 24503TIP3 OH230082 7.178 9.765 12.275 -0.6840 -0.3380 -0.1745 24503TIP3 H130083 7.233 9.697 12.315 -0.3958 0.6819 1.2807 24503TIP3 H230084 7.154 9.730 12.190 1.7757 -1.0871 -0.6532 24504TIP3 OH230085 10.307 5.865 1.452 -0.7312 -0.7268 -0.0962 24504TIP3 H130086 10.305 5.813 1.532 0.4962 0.8625 1.0342 24504TIP3 H230087 10.229 5.919 1.456 -1.0767 -1.2012 -0.3748 24505TIP3 OH230088 4.057 1.792 1.338 0.2529 0.0458 0.2253 24505TIP3 H130089 4.119 1.846 1.387 0.0810 0.7404 -0.3159 24505TIP3 H230090 3.971 1.825 1.364 0.0274 -1.4860 1.6544 24506TIP3 OH230091 11.282 6.525 0.986 -0.3918 -0.2708 0.8845 24506TIP3 H130092 11.268 6.551 0.895 0.9240 1.1121 1.0309 24506TIP3 H230093 11.355 6.464 0.983 1.3649 1.6824 1.1662 24507TIP3 OH230094 8.536 8.625 0.501 -0.3527 -0.4572 0.5067 24507TIP3 H130095 8.629 8.605 0.491 -0.0438 0.5337 1.2017 24507TIP3 H230096 8.518 8.689 0.433 -0.3078 -0.0151 0.9036 24508TIP3 OH230097 3.361 8.025 8.921 -0.6719 -0.3079 0.0003 24508TIP3 H130098 3.339 7.987 8.836 -3.2846 -0.9024 0.8622 24508TIP3 H230099 3.361 8.120 8.905 -2.2344 -0.3667 -0.4456 24509TIP3 OH230100 8.496 2.612 0.952 0.1499 0.2801 0.5603 24509TIP3 H130101 8.541 2.659 0.882 -0.8413 0.4984 0.0587 24509TIP3 H230102 8.460 2.534 0.909 -0.5003 0.4360 0.8153 24510TIP3 OH230103 9.496 4.697 3.908 -0.4682 0.0226 -0.4007 24510TIP3 H130104 9.519 4.756 3.837 1.0834 0.4936 0.4507 24510TIP3 H230105 9.555 4.720 3.979 -1.2113 -1.1956 0.6679 24511TIP3 OH230106 1.786 5.491 4.522 0.4828 0.0359 -0.6773 24511TIP3 H130107 1.842 5.415 4.505 1.0371 0.2816 -0.0287 24511TIP3 H230108 1.702 5.454 4.549 0.3181 -0.3392 -1.6727 24512TIP3 OH230109 5.627 10.455 10.586 -0.9126 -0.1139 -1.0691 24512TIP3 H130110 5.546 10.496 10.615 1.2579 2.5694 1.8605 24512TIP3 H230111 5.664 10.418 10.666 1.8661 0.9207 -1.7825 24513TIP3 OH230112 2.575 0.242 4.085 -0.4703 -0.2098 -0.3811 24513TIP3 H130113 2.521 0.179 4.133 -3.6375 0.5705 -2.5675 24513TIP3 H230114 2.541 0.240 3.996 1.4363 2.2839 -1.2859 24514TIP3 OH230115 3.842 4.835 9.756 0.0028 0.5948 0.3714 24514TIP3 H130116 3.748 4.851 9.767 0.0537 2.1006 -0.9326 24514TIP3 H230117 3.847 4.758 9.700 -0.5036 1.1115 -0.4057 24515TIP3 OH230118 11.057 8.851 0.537 0.2790 -0.0006 0.3132 24515TIP3 H130119 10.966 8.878 0.525 -0.3262 -0.1105 3.7555 24515TIP3 H230120 11.059 8.759 0.512 -0.5856 -0.0229 0.3293 24516TIP3 OH230121 4.007 3.937 9.265 -0.3929 0.0276 -0.1777 24516TIP3 H130122 4.051 3.891 9.337 -0.6046 -0.5431 -0.4040 24516TIP3 H230123 4.002 4.028 9.294 -0.0294 -0.1042 0.3150 24517TIP3 OH230124 8.000 1.151 0.392 0.2931 -0.0284 -0.0361 24517TIP3 H130125 8.004 1.198 0.475 -3.1919 0.0739 0.2456 24517TIP3 H230126 7.941 1.204 0.338 -0.6024 -2.0509 -1.1448 24518TIP3 OH230127 2.964 9.635 1.785 0.0623 0.0865 -0.1143 24518TIP3 H130128 2.893 9.585 1.744 -0.1125 0.4296 -0.2356 24518TIP3 H230129 3.041 9.617 1.731 -0.3085 1.0627 -1.0201 24519TIP3 OH230130 6.402 7.105 12.367 0.0176 -0.2539 0.0142 24519TIP3 H130131 6.418 7.040 12.436 0.2417 1.2549 1.4540 24519TIP3 H230132 6.308 7.121 12.371 -0.5240 -2.3507 -2.1511 24520TIP3 OH230133 8.128 7.739 10.454 0.4027 0.1725 -0.2141 24520TIP3 H130134 8.047 7.715 10.499 1.0785 0.6563 1.3629 24520TIP3 H230135 8.196 7.728 10.521 1.3662 1.7180 -0.8859 24521TIP3 OH230136 10.874 0.048 12.851 0.0297 0.5802 -0.7037 24521TIP3 H130137 10.962 0.085 12.838 0.5764 0.3048 1.7110 24521TIP3 H230138 10.850 0.074 12.940 -0.6957 -2.4660 0.1318 24522TIP3 OH230139 8.089 9.979 1.844 0.7976 -0.8195 0.0070 24522TIP3 H130140 8.021 10.046 1.847 0.9484 -0.5376 -1.6763 24522TIP3 H230141 8.145 9.999 1.919 2.1021 2.3580 -1.6215 24523TIP3 OH230142 1.986 6.178 0.455 -0.4673 0.5289 -0.3030 24523TIP3 H130143 1.971 6.097 0.406 -0.5864 0.9817 -1.0451 24523TIP3 H230144 1.986 6.246 0.387 1.9571 0.9126 -0.0056 24524TIP3 OH230145 2.442 0.405 1.837 0.4842 0.1593 0.3296 24524TIP3 H130146 2.494 0.440 1.909 0.4904 0.7962 0.0235 24524TIP3 H230147 2.499 0.341 1.796 1.4280 1.5238 -0.5930 24525TIP3 OH230148 8.930 8.127 10.474 -0.0336 0.2473 0.4449 24525TIP3 H130149 9.003 8.189 10.480 2.5301 -2.2305 -1.7290 24525TIP3 H230150 8.923 8.090 10.562 3.6057 -1.5521 0.2074 24526TIP3 OH230151 7.703 7.156 11.861 0.6365 -0.1590 -0.1099 24526TIP3 H130152 7.702 7.075 11.913 1.6421 0.7372 1.3926 24526TIP3 H230153 7.744 7.220 11.919 -0.3806 1.5070 -1.1642 24527TIP3 OH230154 4.339 1.728 3.319 -0.3861 -0.1984 0.0649 24527TIP3 H130155 4.267 1.705 3.378 -0.0820 0.4004 0.6944 24527TIP3 H230156 4.321 1.681 3.238 -1.3542 -0.2416 0.3012 24528TIP3 OH230157 8.186 0.608 8.323 -0.0016 0.2508 -0.0463 24528TIP3 H130158 8.277 0.593 8.300 -0.7865 -1.1193 -2.6710 24528TIP3 H230159 8.167 0.695 8.288 0.5944 1.1111 1.6841 24529TIP3 OH230160 9.616 4.777 0.687 0.3465 0.0162 -0.4376 24529TIP3 H130161 9.684 4.713 0.710 1.2612 0.5778 -1.5024 24529TIP3 H230162 9.586 4.810 0.771 0.6585 -0.9887 0.0931 24530TIP3 OH230163 0.686 8.939 3.334 0.0289 -0.4897 -0.0971 24530TIP3 H130164 0.703 8.845 3.332 -1.6589 -0.8201 0.0744 24530TIP3 H230165 0.596 8.949 3.305 0.7208 1.2571 -1.9297 24531TIP3 OH230166 9.636 10.738 1.252 0.0368 0.1070 -0.2530 24531TIP3 H130167 9.581 10.757 1.328 -1.4862 -0.7293 -1.0999 24531TIP3 H230168 9.660 10.646 1.262 0.3718 0.1737 -0.4418 24532TIP3 OH230169 4.766 6.119 1.193 -0.3765 -0.6607 -0.4950 24532TIP3 H130170 4.751 6.029 1.162 -0.8651 -1.0265 0.7232 24532TIP3 H230171 4.838 6.151 1.139 1.2177 -2.5074 0.3776 24533TIP3 OH230172 11.444 10.744 12.191 0.1682 0.1753 -0.2245 24533TIP3 H130173 11.438 10.833 12.156 -0.3081 -0.2167 -1.1700 24533TIP3 H230174 11.373 10.696 12.148 0.4962 -0.7000 0.1812 24534TIP3 OH230175 7.029 3.893 11.253 -0.3474 -0.7248 -0.1508 24534TIP3 H130176 6.955 3.948 11.279 -0.5848 -0.7546 -0.7453 24534TIP3 H230177 7.061 3.855 11.335 0.3345 0.9173 0.3857 24535TIP3 OH230178 4.337 4.781 9.791 -0.2043 0.7123 0.6936 24535TIP3 H130179 4.300 4.845 9.731 0.0331 0.4927 0.3104 24535TIP3 H230180 4.316 4.696 9.751 1.0403 0.5873 0.2616 24536TIP3 OH230181 0.446 6.445 1.533 -0.6031 0.0318 0.4294 24536TIP3 H130182 0.385 6.372 1.542 0.4340 -0.8195 0.7200 24536TIP3 H230183 0.390 6.522 1.529 -1.6865 -0.6814 1.1702 24537TIP3 OH230184 6.357 3.976 3.598 -0.2450 0.2704 0.0288 24537TIP3 H130185 6.413 4.001 3.671 0.0267 1.8338 -0.6798 24537TIP3 H230186 6.409 3.997 3.520 -0.1265 -2.2712 -0.6645 24538TIP3 OH230187 7.594 4.571 11.038 -0.0559 -0.1116 0.0973 24538TIP3 H130188 7.680 4.531 11.051 -0.3736 -0.6384 0.6456 24538TIP3 H230189 7.612 4.664 11.023 0.6122 -0.2384 0.0855 24539TIP3 OH230190 0.399 10.508 2.738 -0.2024 -0.2522 -0.1139 24539TIP3 H130191 0.382 10.488 2.830 -1.7673 0.7033 -0.1615 24539TIP3 H230192 0.473 10.452 2.714 2.4452 1.7555 2.5983 24540TIP3 OH230193 11.116 11.112 10.815 0.0943 -0.4328 0.4175 24540TIP3 H130194 11.073 11.193 10.786 1.6313 -0.2038 -1.3911 24540TIP3 H230195 11.067 11.042 10.772 0.9858 -0.2217 -0.9830 24541TIP3 OH230196 3.140 4.319 12.214 -0.0998 -0.4774 0.1871 24541TIP3 H130197 3.186 4.366 12.144 1.1308 -0.9581 0.6398 24541TIP3 H230198 3.087 4.254 12.168 -1.3779 0.9035 -0.4158 24542TIP3 OH230199 3.956 6.979 0.367 -0.4296 -0.4615 -0.3315 24542TIP3 H130200 4.002 7.037 0.306 0.2439 -0.7630 -0.1271 24542TIP3 H230201 3.886 7.032 0.404 0.2311 0.2512 -0.0808 24543TIP3 OH230202 4.937 10.999 2.936 0.1277 -0.6553 0.1482 24543TIP3 H130203 4.852 10.999 2.894 -0.2064 0.1135 0.7933 24543TIP3 H230204 4.940 11.082 2.984 1.3530 -0.5340 -0.1028 24544TIP3 OH230205 6.694 3.552 10.531 -0.2273 -0.9185 -0.0151 24544TIP3 H130206 6.702 3.490 10.459 -0.4033 -0.7264 -0.2020 24544TIP3 H230207 6.631 3.617 10.500 0.5408 -0.2133 -0.1225 24545TIP3 OH230208 8.127 7.982 11.917 0.6081 0.1915 -0.4908 24545TIP3 H130209 8.041 7.944 11.901 0.8123 0.0718 -1.3131 24545TIP3 H230210 8.112 8.076 11.913 0.7312 0.1742 -1.8859 24546TIP3 OH230211 0.901 6.200 9.556 -0.2665 -0.1048 -0.2267 24546TIP3 H130212 0.947 6.119 9.535 1.2753 0.8447 -0.6721 24546TIP3 H230213 0.890 6.198 9.652 2.2237 0.3669 0.1235 24547TIP3 OH230214 3.077 7.895 11.352 0.2196 0.2614 -0.8254 24547TIP3 H130215 3.109 7.846 11.276 -1.0319 0.8337 -1.7585 24547TIP3 H230216 3.088 7.834 11.425 0.3723 -0.7406 -1.6506 24548TIP3 OH230217 0.776 3.447 3.931 0.7230 0.3584 -0.1242 24548TIP3 H130218 0.796 3.466 3.840 -0.3998 0.7165 -0.3077 24548TIP3 H230219 0.844 3.493 3.981 -0.4408 2.8879 -0.6612 24549TIP3 OH230220 11.888 6.308 9.897 0.2583 0.1500 -0.2581 24549TIP3 H130221 11.811 6.251 9.902 0.9077 -1.0766 -2.4638 24549TIP3 H230222 11.854 6.396 9.913 -1.0103 -0.6671 1.9599 24550TIP3 OH230223 6.097 0.242 9.877 -0.0702 -0.4510 0.0336 24550TIP3 H130224 6.171 0.254 9.936 1.5019 1.8131 -2.1626 24550TIP3 H230225 6.110 0.156 9.838 2.5694 0.5343 -1.5877 24551TIP3 OH230226 3.626 1.766 12.108 0.0892 -0.1830 0.3939 24551TIP3 H130227 3.689 1.732 12.044 -0.4662 0.0416 -0.2867 24551TIP3 H230228 3.577 1.689 12.136 -0.5949 -0.1035 -0.5098 24552TIP3 OH230229 4.936 9.208 2.654 -0.8418 -0.0715 -0.4331 24552TIP3 H130230 4.953 9.276 2.718 1.3063 -0.9253 -0.0131 24552TIP3 H230231 4.951 9.249 2.569 -3.4569 0.9921 -0.4816 24553TIP3 OH230232 3.183 1.933 1.465 0.2636 -0.2775 -0.1135 24553TIP3 H130233 3.093 1.955 1.492 -0.0941 -1.5558 -0.1767 24553TIP3 H230234 3.196 1.844 1.498 2.4172 0.7390 2.0539 24554TIP3 OH230235 0.942 10.213 8.433 -0.3998 0.3806 0.0495 24554TIP3 H130236 0.865 10.244 8.480 -0.6703 -0.8646 0.4639 24554TIP3 H230237 0.907 10.151 8.368 0.3036 -0.9024 0.8537 24555TIP3 OH230238 1.693 2.156 2.365 0.1004 -0.2882 0.2386 24555TIP3 H130239 1.598 2.166 2.364 0.1138 0.3712 1.9529 24555TIP3 H230240 1.708 2.063 2.377 -0.3168 -0.4694 -0.6202 24556TIP3 OH230241 9.230 4.140 11.965 -0.2115 0.4360 -0.2583 24556TIP3 H130242 9.182 4.206 12.015 1.9157 0.7172 1.5728 24556TIP3 H230243 9.305 4.188 11.929 0.1056 -0.4996 -0.8845 24557TIP3 OH230244 6.668 4.370 0.948 -0.0480 0.5644 0.3445 24557TIP3 H130245 6.574 4.378 0.929 0.1715 0.3852 -0.8987 24557TIP3 H230246 6.704 4.326 0.871 1.4396 2.7365 -0.3019 24558TIP3 OH230247 2.371 7.278 10.965 0.1352 -0.1113 -0.0025 24558TIP3 H130248 2.422 7.338 11.019 0.0947 -0.0708 -0.0101 24558TIP3 H230249 2.282 7.287 10.996 -0.2831 1.5429 -1.5491 24559TIP3 OH230250 0.772 10.304 0.838 -0.3380 -0.2724 -0.4246 24559TIP3 H130251 0.737 10.248 0.769 -1.6786 1.1122 -0.9208 24559TIP3 H230252 0.776 10.391 0.799 1.9085 -0.0182 0.2569 24560TIP3 OH230253 4.562 5.102 2.579 0.4689 -0.3012 -0.3161 24560TIP3 H130254 4.478 5.058 2.568 -0.0237 0.5210 0.0731 24560TIP3 H230255 4.542 5.195 2.571 1.5054 -0.1362 -1.2172 24561TIP3 OH230256 5.546 8.933 3.074 0.3748 0.3624 0.2586 24561TIP3 H130257 5.463 8.953 3.030 0.6528 -0.0855 -0.4936 24561TIP3 H230258 5.536 8.844 3.105 0.1322 0.7216 1.2463 24562TIP3 OH230259 9.367 5.478 10.336 -0.5960 -0.1081 -0.0681 24562TIP3 H130260 9.344 5.547 10.274 -2.3706 0.2073 0.8754 24562TIP3 H230261 9.374 5.399 10.283 -1.9889 0.1672 -0.7010 24563TIP3 OH230262 8.057 4.022 2.254 0.3404 -0.2799 -0.1733 24563TIP3 H130263 8.027 3.932 2.245 1.8288 -1.0393 1.6152 24563TIP3 H230264 8.135 4.027 2.199 1.2499 -0.6558 1.0240 24564TIP3 OH230265 8.428 1.775 9.021 0.1360 -0.0639 -0.2998 24564TIP3 H130266 8.341 1.735 9.019 0.4844 -0.8717 -2.7358 24564TIP3 H230267 8.414 1.860 9.064 -1.8225 -0.2226 -0.5216 24565TIP3 OH230268 10.653 7.352 3.763 -0.9286 0.2724 0.3549 24565TIP3 H130269 10.744 7.330 3.780 -1.5483 -1.9518 1.2450 24565TIP3 H230270 10.623 7.396 3.842 -0.8105 0.3520 0.3546 24566TIP3 OH230271 10.793 1.898 0.392 -0.0969 0.4545 -0.0224 24566TIP3 H130272 10.796 1.915 0.298 -1.1572 1.0910 0.0376 24566TIP3 H230273 10.884 1.896 0.419 0.2701 -0.7181 -1.2224 24567TIP3 OH230274 0.305 5.334 4.238 -0.5192 0.5085 -0.0165 24567TIP3 H130275 0.287 5.241 4.230 -2.0694 0.8397 -0.6210 24567TIP3 H230276 0.253 5.362 4.314 0.7207 0.7034 0.7873 24568TIP3 OH230277 9.023 11.838 2.561 0.3138 -0.2458 0.0350 24568TIP3 H130278 9.004 11.808 2.650 -0.8629 -1.3742 -0.5606 24568TIP3 H230279 8.966 11.915 2.549 0.0791 -0.4121 0.0791 24569TIP3 OH230280 6.385 7.296 11.874 -0.3664 0.1143 -0.0017 24569TIP3 H130281 6.383 7.253 11.960 0.7745 0.4999 0.2258 24569TIP3 H230282 6.334 7.376 11.887 -1.4568 -0.5359 -0.1006 24570TIP3 OH230283 10.304 6.117 2.252 -0.0318 1.2773 -0.7198 24570TIP3 H130284 10.350 6.185 2.203 1.5086 -2.5208 -5.4670 24570TIP3 H230285 10.212 6.128 2.230 -0.0258 2.6760 -0.0986 24571TIP3 OH230286 3.144 7.606 3.713 -0.3377 0.3475 -0.4487 24571TIP3 H130287 3.185 7.523 3.690 -1.2470 -0.0966 -0.5010 24571TIP3 H230288 3.052 7.585 3.726 -0.4092 1.1586 0.5513 24572TIP3 OH230289 0.374 1.903 1.911 0.9927 0.5949 0.0158 24572TIP3 H130290 0.359 1.952 1.830 -0.5977 -0.9473 -0.6962 24572TIP3 H230291 0.455 1.940 1.947 0.3558 3.0823 -0.9059 24573TIP3 OH230292 10.142 8.020 9.786 -0.2193 0.0899 0.1181 24573TIP3 H130293 10.230 8.023 9.824 -0.4481 1.4948 0.6007 24573TIP3 H230294 10.121 7.927 9.780 1.6436 -0.3220 -0.8406 24574TIP3 OH230295 11.087 8.678 2.289 -0.5088 0.3562 -0.3463 24574TIP3 H130296 11.155 8.667 2.355 0.5710 -1.4535 -1.6601 24574TIP3 H230297 11.012 8.715 2.337 1.3908 2.5863 1.1145 24575TIP3 OH230298 9.347 11.598 2.064 0.0651 0.8508 -0.0212 24575TIP3 H130299 9.283 11.531 2.040 1.4893 -0.2790 -0.8093 24575TIP3 H230300 9.358 11.649 1.985 4.3044 -2.4989 -1.9752 24576TIP3 OH230301 3.284 1.314 1.232 -0.0508 0.2503 -0.0403 24576TIP3 H130302 3.283 1.219 1.242 -0.0751 0.2764 0.2148 24576TIP3 H230303 3.218 1.332 1.165 -0.2175 0.1051 0.0815 24577TIP3 OH230304 10.838 5.991 0.518 -0.1194 0.0186 0.0299 24577TIP3 H130305 10.904 6.005 0.586 0.6972 0.0025 -0.7439 24577TIP3 H230306 10.754 6.009 0.562 0.4078 0.2504 0.9679 24578TIP3 OH230307 7.284 9.762 0.745 0.3872 -0.1091 0.1586 24578TIP3 H130308 7.195 9.750 0.777 -0.2910 0.7087 -1.2754 24578TIP3 H230309 7.332 9.688 0.779 -1.0796 -1.0881 0.2128 24579TIP3 OH230310 11.257 10.401 3.109 -0.4210 0.6653 0.7879 24579TIP3 H130311 11.233 10.352 3.031 1.8033 -1.0770 1.0769 24579TIP3 H230312 11.248 10.493 3.084 -0.8097 0.1390 -1.1376 24580TIP3 OH230313 5.671 7.576 10.580 0.3679 -0.0088 -0.2409 24580TIP3 H130314 5.765 7.572 10.593 0.3197 0.7350 0.3371 24580TIP3 H230315 5.634 7.527 10.653 0.2523 1.0235 0.4124 24581TIP3 OH230316 2.859 7.171 1.769 0.5739 0.3256 -0.7052 24581TIP3 H130317 2.766 7.193 1.777 0.7023 0.2548 1.4938 24581TIP3 H230318 2.864 7.079 1.795 1.5081 0.9555 1.6253 24582TIP3 OH230319 5.761 3.146 8.512 0.7285 -0.2728 0.0025 24582TIP3 H130320 5.708 3.070 8.533 0.1737 -0.2087 -1.0674 24582TIP3 H230321 5.758 3.151 8.416 0.5511 1.2215 0.0643 24583TIP3 OH230322 8.923 4.816 0.189 0.3549 0.3169 -0.3620 24583TIP3 H130323 8.962 4.890 0.141 -1.4145 0.3270 -1.9400 24583TIP3 H230324 8.915 4.847 0.279 2.7108 0.7653 -0.2540 24584TIP3 OH230325 1.716 4.910 9.169 -0.5101 -0.0110 0.1234 24584TIP3 H130326 1.679 4.953 9.246 0.0662 1.4892 -0.4033 24584TIP3 H230327 1.795 4.961 9.149 -0.3048 -0.7726 -1.0885 24585TIP3 OH230328 3.994 6.422 1.970 0.3009 0.0163 0.3502 24585TIP3 H130329 3.934 6.375 1.912 -0.3055 0.3590 0.6813 24585TIP3 H230330 3.940 6.492 2.008 1.2199 1.0704 -0.2456 24586TIP3 OH230331 0.498 1.397 3.140 -0.1680 0.3739 0.6347 24586TIP3 H130332 0.513 1.445 3.222 1.1336 -1.7821 1.7541 24586TIP3 H230333 0.525 1.307 3.160 -0.8029 -0.4441 -1.8826 24587TIP3 OH230334 7.701 8.782 0.016 -0.1012 0.6306 0.0191 24587TIP3 H130335 7.651 8.709 0.053 1.7614 -0.2224 1.0335 24587TIP3 H230336 7.724 8.836 0.091 4.2983 -1.4693 0.5420 24588TIP3 OH230337 11.169 11.707 9.869 0.3371 -0.0851 0.1660 24588TIP3 H130338 11.191 11.793 9.904 2.6472 -0.4015 -0.3314 24588TIP3 H230339 11.134 11.725 9.781 -1.3606 0.4255 0.8937 24589TIP3 OH230340 3.195 10.228 12.018 0.2772 0.1788 -0.1952 24589TIP3 H130341 3.264 10.275 11.971 -1.7702 -0.1604 -3.9893 24589TIP3 H230342 3.196 10.140 11.980 -1.4588 -0.1706 0.4681 24590TIP3 OH230343 10.538 8.154 0.589 0.0567 -0.0919 0.1001 24590TIP3 H130344 10.496 8.118 0.511 0.4526 0.0450 -0.1800 24590TIP3 H230345 10.576 8.078 0.633 -0.9345 -0.2845 0.6354 24591TIP3 OH230346 10.143 1.290 4.098 -0.2663 -0.2217 0.1147 24591TIP3 H130347 10.072 1.301 4.162 -0.6565 -0.9128 -0.1930 24591TIP3 H230348 10.190 1.213 4.129 0.3424 0.2123 0.2962 24592TIP3 OH230349 8.902 5.320 9.126 0.3525 -0.5109 -0.3229 24592TIP3 H130350 8.902 5.225 9.138 0.2199 -0.6678 -1.4717 24592TIP3 H230351 8.923 5.332 9.033 -1.2268 0.5313 -0.5662 24593TIP3 OH230352 8.868 3.256 0.619 -0.3907 0.3351 -0.7774 24593TIP3 H130353 8.868 3.311 0.697 -0.0065 1.2749 -1.4337 24593TIP3 H230354 8.803 3.296 0.561 0.0730 0.2541 -1.3616 24594TIP3 OH230355 2.080 2.869 10.197 0.7453 -0.0205 0.4602 24594TIP3 H130356 2.012 2.868 10.264 0.2260 -0.9534 -0.0489 24594TIP3 H230357 2.162 2.873 10.245 0.3576 0.0894 1.1258 24595TIP3 OH230358 5.476 3.561 2.432 -0.1385 0.1608 -0.4635 24595TIP3 H130359 5.421 3.489 2.462 0.7031 -0.9059 -1.3795 24595TIP3 H230360 5.415 3.630 2.407 -0.9211 0.1931 1.4206 24596TIP3 OH230361 6.099 2.352 9.486 0.1049 -0.1614 0.5301 24596TIP3 H130362 6.059 2.420 9.541 -0.8036 -0.1899 -0.0733 24596TIP3 H230363 6.024 2.306 9.446 0.7295 -0.0249 -0.8599 24597TIP3 OH230364 11.113 3.390 2.443 -0.6407 -0.6632 0.9841 24597TIP3 H130365 11.027 3.369 2.408 -1.2644 -0.6868 2.4668 24597TIP3 H230366 11.115 3.349 2.530 1.1936 -1.4237 0.6382 24598TIP3 OH230367 8.373 4.154 0.025 -0.4034 0.0970 -0.0503 24598TIP3 H130368 8.317 4.232 0.021 -2.1215 -1.0049 1.0453 24598TIP3 H230369 8.418 4.161 0.109 0.1839 0.3585 -0.3779 24599TIP3 OH230370 7.600 9.103 12.106 0.4785 0.5248 0.3577 24599TIP3 H130371 7.571 9.055 12.183 -0.2062 0.4198 0.0431 24599TIP3 H230372 7.519 9.133 12.064 0.7866 -0.1841 -0.7989 24600TIP3 OH230373 3.551 0.260 12.615 -0.2988 -0.5473 -0.1407 24600TIP3 H130374 3.534 0.211 12.695 0.9132 0.5762 0.8556 24600TIP3 H230375 3.574 0.193 12.550 -0.3439 -1.4100 0.7182 24601TIP3 OH230376 10.568 6.582 2.104 -0.0884 0.7098 -0.0050 24601TIP3 H130377 10.634 6.650 2.086 0.4571 0.3043 0.4309 24601TIP3 H230378 10.568 6.573 2.199 0.1924 -0.2436 -0.0904 24602TIP3 OH230379 1.505 9.889 11.151 0.9227 -0.0229 0.0604 24602TIP3 H130380 1.452 9.851 11.082 0.3977 -1.2465 1.1085 24602TIP3 H230381 1.573 9.824 11.168 1.9255 0.9026 -0.2796 24603TIP3 OH230382 10.658 3.554 11.132 -0.3926 0.0804 -0.2653 24603TIP3 H130383 10.609 3.487 11.083 -1.6526 1.3077 -0.7553 24603TIP3 H230384 10.734 3.573 11.077 -0.3897 -0.4435 -0.4507 24604TIP3 OH230385 9.943 6.030 11.752 -0.4516 -0.0353 0.4638 24604TIP3 H130386 9.975 6.071 11.671 1.2972 -0.1179 1.0830 24604TIP3 H230387 9.902 6.102 11.800 1.3701 0.7395 0.9232 24605TIP3 OH230388 6.247 8.608 0.269 0.1573 -0.6811 -0.3587 24605TIP3 H130389 6.212 8.647 0.189 0.0545 1.2320 0.5807 24605TIP3 H230390 6.327 8.657 0.287 -0.8518 0.3232 1.7663 24606TIP3 OH230391 11.635 2.222 3.116 0.1528 -0.3438 -0.1632 24606TIP3 H130392 11.663 2.312 3.100 1.9454 -0.8037 0.2083 24606TIP3 H230393 11.627 2.182 3.030 -0.8090 0.1922 -0.3372 24607TIP3 OH230394 11.393 9.962 1.581 -0.6645 0.0274 -0.5290 24607TIP3 H130395 11.452 10.032 1.611 0.1469 -0.6677 -0.4635 24607TIP3 H230396 11.319 9.967 1.641 0.0297 -0.0615 0.3596 24608TIP3 OH230397 2.010 6.245 1.937 0.2345 -0.5861 -0.3662 24608TIP3 H130398 2.017 6.283 1.849 -1.2690 1.0666 0.1454 24608TIP3 H230399 2.018 6.321 1.995 0.0277 -1.4872 0.8576 24609TIP3 OH230400 2.926 6.055 2.493 0.3356 0.3398 -0.2338 24609TIP3 H130401 2.894 6.057 2.403 0.8611 -0.8244 -0.4598 24609TIP3 H230402 2.850 6.028 2.545 0.0180 1.0667 -0.3156 24610TIP3 OH230403 10.812 4.883 10.994 -0.3729 0.1361 -0.1893 24610TIP3 H130404 10.770 4.835 11.066 -2.4810 -0.6421 -1.8422 24610TIP3 H230405 10.889 4.830 10.972 -0.6769 -0.5539 0.3587 24611TIP3 OH230406 3.146 6.249 0.665 0.0944 -0.0682 0.9252 24611TIP3 H130407 3.124 6.212 0.579 -0.7394 -0.4252 1.2766 24611TIP3 H230408 3.229 6.294 0.652 1.0760 -1.9208 0.4214 24612TIP3 OH230409 11.526 11.201 10.982 -0.2426 0.4798 -0.0021 24612TIP3 H130410 11.550 11.192 11.074 0.1248 2.6755 0.1800 24612TIP3 H230411 11.565 11.284 10.955 -1.9027 0.8059 -1.6175 24613TIP3 OH230412 8.018 9.738 4.774 -0.0236 -0.3680 0.1562 24613TIP3 H130413 8.045 9.691 4.695 2.3412 0.4155 0.4381 24613TIP3 H230414 8.052 9.685 4.846 1.6266 1.1049 0.5092 24614TIP3 OH230415 9.424 4.345 12.118 0.2966 0.1290 -0.0370 24614TIP3 H130416 9.495 4.284 12.141 0.1923 0.7794 2.2115 24614TIP3 H230417 9.358 4.331 12.185 -1.2172 0.4006 -1.4156 24615TIP3 OH230418 5.100 8.678 11.381 -0.3876 -0.0087 0.0182 24615TIP3 H130419 5.130 8.626 11.455 0.5331 -0.5713 -0.7236 24615TIP3 H230420 5.150 8.644 11.306 1.0028 2.5909 -0.3352 24616TIP3 OH230421 7.989 5.205 0.595 0.2249 -0.7024 -0.0527 24616TIP3 H130422 7.951 5.258 0.525 0.7190 1.0270 0.9243 24616TIP3 H230423 7.923 5.206 0.665 0.5996 -0.6174 0.3073 24617TIP3 OH230424 8.788 5.322 9.527 -0.0898 0.4801 0.0214 24617TIP3 H130425 8.831 5.241 9.499 1.4009 1.5085 -0.8102 24617TIP3 H230426 8.787 5.318 9.623 0.8661 -0.0935 0.0176 24618TIP3 OH230427 9.052 6.537 9.809 -0.0350 0.5377 -0.2186 24618TIP3 H130428 9.064 6.498 9.722 1.5947 0.4905 -0.0156 24618TIP3 H230429 9.026 6.627 9.791 0.8936 0.7095 -0.7829 24619TIP3 OH230430 4.691 7.532 3.107 -0.0834 -0.0799 -0.1589 24619TIP3 H130431 4.621 7.546 3.043 -0.4443 0.6179 0.3695 24619TIP3 H230432 4.655 7.565 3.189 -0.5651 -3.1819 0.9921 24620TIP3 OH230433 11.334 0.016 2.208 0.2264 0.2178 0.3367 24620TIP3 H130434 11.361 0.107 2.213 2.0018 -0.2844 0.3503 24620TIP3 H230435 11.258 0.017 2.149 -2.0345 2.1258 3.0528 24621TIP3 OH230436 10.120 11.780 3.220 -0.0391 0.2791 0.4636 24621TIP3 H130437 10.080 11.797 3.135 -0.1492 2.3794 0.8854 24621TIP3 H230438 10.047 11.770 3.280 0.0174 1.6737 0.7963 24622TIP3 OH230439 4.906 0.517 1.548 -0.0737 1.0888 0.4295 24622TIP3 H130440 4.972 0.574 1.589 4.0823 -2.1274 -1.0489 24622TIP3 H230441 4.885 0.453 1.615 1.2600 0.0186 -0.1023 24623TIP3 OH230442 3.056 1.394 2.669 0.0570 -0.5410 -0.6149 24623TIP3 H130443 3.057 1.490 2.670 2.8790 -0.4830 0.0053 24623TIP3 H230444 2.964 1.371 2.655 -0.5704 2.2440 -1.8218 24624TIP3 OH230445 0.241 9.486 1.644 0.7063 -0.3239 0.6131 24624TIP3 H130446 0.169 9.507 1.704 -0.1914 -0.5968 -0.3419 24624TIP3 H230447 0.288 9.415 1.687 -1.0005 -1.7670 0.2120 24625TIP3 OH230448 11.292 2.065 11.693 0.3079 0.1970 -0.1379 24625TIP3 H130449 11.382 2.075 11.662 0.7179 0.5028 1.0840 24625TIP3 H230450 11.238 2.103 11.625 1.0927 -0.1199 -0.9564 24626TIP3 OH230451 7.752 6.009 9.650 0.1715 0.6644 -0.0582 24626TIP3 H130452 7.733 5.926 9.607 0.3417 0.1780 0.7869 24626TIP3 H230453 7.683 6.068 9.619 -1.5242 -0.4938 1.2938 24627TIP3 OH230454 11.584 9.766 11.826 -0.4569 0.4471 -0.5345 24627TIP3 H130455 11.667 9.808 11.807 0.1566 -1.0817 -1.4259 24627TIP3 H230456 11.594 9.732 11.915 -0.1691 0.3402 -0.6076 24628TIP3 OH230457 7.806 8.156 10.883 0.1689 -0.2730 -0.2968 24628TIP3 H130458 7.826 8.216 10.955 -0.5820 -0.1048 -0.2204 24628TIP3 H230459 7.755 8.086 10.923 -0.3870 -0.0978 -0.6886 24629TIP3 OH230460 8.706 9.167 0.197 0.1098 -0.4611 0.3440 24629TIP3 H130461 8.693 9.252 0.240 -0.3252 -0.3041 -0.0818 24629TIP3 H230462 8.662 9.105 0.254 0.2145 -0.3620 0.5321 24630TIP3 OH230463 10.292 11.243 2.541 -0.3274 -0.7468 0.2390 24630TIP3 H130464 10.202 11.265 2.517 -0.1980 -0.7048 -0.2168 24630TIP3 H230465 10.299 11.268 2.634 -0.5347 0.0522 0.0488 24631TIP3 OH230466 5.830 6.547 0.601 0.2226 -0.0841 0.3662 24631TIP3 H130467 5.899 6.555 0.666 -0.5019 -0.5424 1.2021 24631TIP3 H230468 5.829 6.632 0.557 1.5418 -0.1903 0.1017 24632TIP3 OH230469 6.836 7.523 4.077 0.4011 0.2185 0.3094 24632TIP3 H130470 6.881 7.463 4.135 -1.2523 -1.7236 -0.2769 24632TIP3 H230471 6.894 7.532 4.001 2.1984 2.1447 1.7983 24633TIP3 OH230472 2.408 2.472 3.715 0.2154 -0.0436 -0.1254 24633TIP3 H130473 2.409 2.378 3.697 -0.4463 -0.2241 0.7135 24633TIP3 H230474 2.318 2.499 3.700 -0.0235 0.0853 1.3336 24634TIP3 OH230475 10.128 0.658 3.574 0.5164 -0.0589 0.6046 24634TIP3 H130476 10.138 0.675 3.667 0.0539 -0.2190 0.6848 24634TIP3 H230477 10.073 0.730 3.542 0.8872 0.1397 0.4046 24635TIP3 OH230478 8.416 11.545 8.557 0.1929 0.1243 0.0522 24635TIP3 H130479 8.427 11.466 8.609 0.4683 -0.0150 -0.2185 24635TIP3 H230480 8.505 11.571 8.533 0.0262 -0.3363 -1.1313 24636TIP3 OH230481 0.962 10.278 11.692 0.0495 0.4362 0.1684 24636TIP3 H130482 1.044 10.312 11.728 0.1354 -1.0304 1.4342 24636TIP3 H230483 0.985 10.193 11.654 -1.1084 -0.7525 1.9581 24637TIP3 OH230484 4.782 1.338 8.618 0.2176 0.3663 -0.3558 24637TIP3 H130485 4.729 1.282 8.562 0.2383 0.1378 -0.1491 24637TIP3 H230486 4.757 1.427 8.594 0.9370 0.2920 -1.4184 24638TIP3 OH230487 10.347 9.777 10.005 0.6190 0.4376 -0.1342 24638TIP3 H130488 10.312 9.864 10.021 0.2612 0.0657 1.1932 24638TIP3 H230489 10.302 9.748 9.925 0.6637 1.4116 -0.5266 24639TIP3 OH230490 11.603 10.124 10.790 0.0678 -0.4254 -0.1784 24639TIP3 H130491 11.574 10.215 10.797 0.0127 -0.2929 -1.7347 24639TIP3 H230492 11.636 10.102 10.877 0.5088 1.2268 0.0953 24640TIP3 OH230493 11.362 7.504 10.894 -0.3134 0.2084 -0.4773 24640TIP3 H130494 11.301 7.433 10.912 0.5546 -0.8707 -1.5634 24640TIP3 H230495 11.404 7.478 10.812 1.9315 0.6663 0.4623 24641TIP3 OH230496 7.004 2.368 10.179 0.2182 -0.0326 -0.2954 24641TIP3 H130497 7.030 2.367 10.087 1.0984 -0.6953 -0.0562 24641TIP3 H230498 7.012 2.277 10.208 -2.0329 -0.2239 -0.0723 24642TIP3 OH230499 8.072 4.407 8.864 0.1787 -0.9313 -0.0233 24642TIP3 H130500 8.097 4.385 8.775 -0.9432 -1.7874 -0.1425 24642TIP3 H230501 8.139 4.470 8.893 -0.2290 0.4755 -1.9421 24643TIP3 OH230502 5.554 11.812 1.600 0.4577 -0.5146 -0.6011 24643TIP3 H130503 5.589 11.846 1.517 0.9900 0.4296 -0.0096 24643TIP3 H230504 5.487 11.749 1.573 1.3156 -0.9744 -1.7516 24644TIP3 OH230505 7.664 0.217 12.001 0.3572 0.0385 -0.2347 24644TIP3 H130506 7.647 0.243 11.910 2.2039 0.2362 -0.5615 24644TIP3 H230507 7.600 0.266 12.052 -1.0051 -0.3986 -1.4531 24645TIP3 OH230508 8.184 11.415 12.792 -0.2800 0.2480 0.4971 24645TIP3 H130509 8.225 11.496 12.760 -0.4857 0.0246 -0.3484 24645TIP3 H230510 8.156 11.369 12.713 0.5890 -1.0614 0.9328 24646TIP3 OH230511 1.349 8.230 4.630 0.0705 -0.0723 -0.3239 24646TIP3 H130512 1.439 8.198 4.635 0.3387 0.5402 -0.9743 24646TIP3 H230513 1.358 8.326 4.628 -0.7826 0.2118 3.1480 24647TIP3 OH230514 1.317 6.187 1.997 -0.0678 -0.3073 -0.0936 24647TIP3 H130515 1.371 6.108 1.992 -0.1625 -0.3650 -0.1933 24647TIP3 H230516 1.241 6.162 2.049 -0.0858 -0.2759 -0.1043 24648TIP3 OH230517 6.380 2.574 1.592 -0.0491 -0.2161 0.0763 24648TIP3 H130518 6.325 2.517 1.538 0.3637 -0.8186 0.2768 24648TIP3 H230519 6.380 2.658 1.547 -3.6695 0.8306 1.6167 24649TIP3 OH230520 6.675 2.917 10.072 0.5334 -0.5307 0.2777 24649TIP3 H130521 6.733 2.864 10.126 0.1412 -0.6020 0.6343 24649TIP3 H230522 6.612 2.955 10.134 -0.7507 -1.6859 -0.2639 24650TIP3 OH230523 6.899 11.826 1.645 -0.3059 -0.0783 -0.0163 24650TIP3 H130524 6.897 11.900 1.706 0.6393 0.0208 -0.0958 24650TIP3 H230525 6.852 11.859 1.567 1.5807 1.0765 -0.7307 24651TIP3 OH230526 3.936 6.874 12.508 0.6970 -0.1145 0.0848 24651TIP3 H130527 3.870 6.843 12.445 1.3591 -1.4732 0.0434 24651TIP3 H230528 3.888 6.882 12.590 0.1792 0.1897 -0.2380 24652TIP3 OH230529 1.184 5.332 3.297 -0.4210 -0.0302 -0.0911 24652TIP3 H130530 1.279 5.323 3.304 -0.5025 -0.4820 0.5103 24652TIP3 H230531 1.170 5.387 3.220 0.2854 -1.1722 -1.0635 24653TIP3 OH230532 0.596 2.456 1.358 0.1406 -0.1814 0.2510 24653TIP3 H130533 0.684 2.494 1.364 0.5825 -0.9976 -0.7202 24653TIP3 H230534 0.608 2.377 1.305 -1.4184 0.4433 -1.1264 24654TIP3 OH230535 0.204 1.264 9.209 -0.4055 0.2374 -0.1307 24654TIP3 H130536 0.191 1.250 9.115 -0.6717 -2.1548 0.1949 24654TIP3 H230537 0.190 1.178 9.248 0.0882 1.0913 2.0788 24655TIP3 OH230538 10.473 9.399 10.765 -0.0557 -0.7069 -0.1697 24655TIP3 H130539 10.567 9.392 10.775 -0.0059 1.6650 1.8715 24655TIP3 H230540 10.460 9.480 10.715 -1.0317 -1.3282 -0.9780 24656TIP3 OH230541 5.247 8.426 8.487 0.2871 -0.3223 0.6409 24656TIP3 H130542 5.152 8.440 8.480 0.3133 0.2124 1.2201 24656TIP3 H230543 5.283 8.515 8.494 0.8852 -0.4928 -0.1339 24657TIP3 OH230544 0.241 2.586 9.737 -0.2361 -0.6170 0.2276 24657TIP3 H130545 0.214 2.674 9.710 0.2596 0.0558 1.7998 24657TIP3 H230546 0.334 2.582 9.715 -0.4288 -1.0190 -0.5089 24658TIP3 OH230547 6.224 10.460 12.469 0.0452 0.2874 -1.0516 24658TIP3 H130548 6.230 10.471 12.564 1.1240 -2.6060 -0.6934 24658TIP3 H230549 6.131 10.453 12.452 -0.1649 0.8670 -0.2157 24659TIP3 OH230550 2.163 11.340 12.548 0.0606 0.3348 0.0718 24659TIP3 H130551 2.152 11.388 12.467 -0.0286 1.5214 0.7723 24659TIP3 H230552 2.256 11.316 12.549 0.4746 1.8453 0.4290 24660TIP3 OH230553 2.909 4.377 3.947 -0.0611 0.1317 0.2225 24660TIP3 H130554 2.879 4.312 4.011 -0.2675 -0.5033 -0.5099 24660TIP3 H230555 2.876 4.345 3.863 0.0536 1.0505 -0.1863 24661TIP3 OH230556 9.556 1.882 0.268 0.0545 0.3492 -0.3638 24661TIP3 H130557 9.602 1.800 0.286 -1.8305 -0.5716 0.5662 24661TIP3 H230558 9.614 1.950 0.302 0.6352 -0.7711 0.9971 24662TIP3 OH230559 8.790 2.915 4.385 0.6355 -0.3799 0.3613 24662TIP3 H130560 8.715 2.946 4.437 -0.1177 -1.2925 -0.1510 24662TIP3 H230561 8.775 2.951 4.298 1.2564 0.1302 0.4545 24663TIP3 OH230562 3.711 1.341 1.368 -0.4608 -0.1654 0.1120 24663TIP3 H130563 3.726 1.277 1.439 0.6353 1.0927 1.0740 24663TIP3 H230564 3.794 1.343 1.321 -0.3834 0.7423 0.2738 24664TIP3 OH230565 8.684 3.779 3.564 0.2574 -0.7635 0.2797 24664TIP3 H130566 8.761 3.726 3.588 1.3403 0.8258 0.4427 24664TIP3 H230567 8.673 3.764 3.470 1.0076 -0.7187 0.1755 24665TIP3 OH230568 6.133 9.186 3.424 0.3353 -0.1245 0.5196 24665TIP3 H130569 6.072 9.190 3.498 -0.8604 -0.8700 -0.4003 24665TIP3 H230570 6.159 9.094 3.419 -0.6246 -0.3459 -0.7881 24666TIP3 OH230571 2.956 2.723 0.349 0.3288 -0.4479 -0.2987 24666TIP3 H130572 3.012 2.659 0.304 -1.2591 -2.3352 0.2687 24666TIP3 H230573 2.868 2.706 0.315 -0.2275 1.0607 0.3237 24667TIP3 OH230574 3.956 5.978 0.991 -0.1200 -0.4702 -0.2822 24667TIP3 H130575 3.955 5.905 0.929 -0.3824 -2.5011 1.9791 24667TIP3 H230576 3.865 5.989 1.018 0.3413 -1.7887 2.0583 24668TIP3 OH230577 8.955 5.822 2.553 0.1761 0.5096 -0.1844 24668TIP3 H130578 8.943 5.904 2.601 -0.9042 1.0019 -1.2414 24668TIP3 H230579 8.901 5.832 2.475 1.6386 -0.3783 -1.3683 24669TIP3 OH230580 6.623 11.519 3.020 0.6911 0.3404 -0.5498 24669TIP3 H130581 6.707 11.558 3.046 -0.7787 1.7733 2.5667 24669TIP3 H230582 6.589 11.578 2.952 0.6674 1.8071 0.6938 24670TIP3 OH230583 5.143 3.697 3.117 0.5218 -0.3040 1.0027 24670TIP3 H130584 5.171 3.726 3.030 -1.2470 0.3102 0.5946 24670TIP3 H230585 5.191 3.753 3.178 -1.0845 1.9997 0.2839 24671TIP3 OH230586 3.164 8.004 2.878 -0.6792 0.0236 -0.3152 24671TIP3 H130587 3.115 8.079 2.844 -0.3327 -0.1340 -1.1793 24671TIP3 H230588 3.122 7.928 2.840 -0.4297 -0.1715 -0.2020 24672TIP3 OH230589 4.334 8.168 9.055 0.1175 -0.2668 -0.1390 24672TIP3 H130590 4.307 8.252 9.018 0.7374 -0.7156 -1.6999 24672TIP3 H230591 4.262 8.109 9.033 -0.1759 -0.2270 0.6861 24673TIP3 OH230592 7.403 11.633 3.103 -0.2567 0.1170 -0.2317 24673TIP3 H130593 7.310 11.613 3.116 -0.1871 -0.5696 -0.7625 24673TIP3 H230594 7.414 11.634 3.008 0.0199 1.4274 -0.2013 24674TIP3 OH230595 11.824 6.219 11.774 -0.1373 0.2380 0.4084 24674TIP3 H130596 11.878 6.283 11.821 -1.6631 0.9614 1.2831 24674TIP3 H230597 11.810 6.258 11.688 0.0295 0.4524 0.4759 24675TIP3 OH230598 8.613 2.602 2.055 0.1668 0.1679 0.4502 24675TIP3 H130599 8.590 2.675 2.114 -1.1501 0.7030 -0.6918 24675TIP3 H230600 8.567 2.621 1.974 -0.0624 -1.8782 0.0555 24676TIP3 OH230601 8.880 9.393 8.987 0.3538 -0.1014 0.1672 24676TIP3 H130602 8.825 9.315 8.995 1.6666 -1.2089 -1.1136 24676TIP3 H230603 8.950 9.380 9.051 0.7017 -0.0965 -0.2069 24677TIP3 OH230604 9.050 11.049 4.100 0.5930 0.1185 -0.3398 24677TIP3 H130605 9.074 11.021 4.189 0.8293 -1.0794 -0.7580 24677TIP3 H230606 8.957 11.068 4.105 0.9331 1.6715 0.5460 24678TIP3 OH230607 11.225 3.047 12.545 0.0780 -0.3984 -0.1748 24678TIP3 H130608 11.239 2.958 12.576 1.5834 -1.1016 -2.5630 24678TIP3 H230609 11.149 3.042 12.488 -1.7768 0.5753 2.0617 24679TIP3 OH230610 5.296 8.794 3.778 -0.4430 -0.4086 -0.1717 24679TIP3 H130611 5.210 8.783 3.819 -0.3212 -2.8695 -0.4247 24679TIP3 H230612 5.328 8.877 3.813 -1.8301 -0.6789 1.9608 24680TIP3 OH230613 0.470 9.326 10.735 -0.6210 -0.5090 0.0844 24680TIP3 H130614 0.554 9.282 10.750 -0.4526 -1.0276 -2.0129 24680TIP3 H230615 0.426 9.322 10.819 1.6698 0.2913 1.4082 24681TIP3 OH230616 6.771 1.146 11.434 -0.5876 -0.2410 -0.1513 24681TIP3 H130617 6.839 1.205 11.402 -1.7570 0.1961 -1.9131 24681TIP3 H230618 6.790 1.062 11.391 -0.7401 -0.3207 -0.0640 24682TIP3 OH230619 4.532 10.886 3.647 -0.5608 -0.5229 0.5525 24682TIP3 H130620 4.549 10.795 3.624 -0.1365 -0.3070 0.0033 24682TIP3 H230621 4.444 10.885 3.684 0.1178 -1.4424 2.2416 24683TIP3 OH230622 5.217 0.862 3.998 0.1528 0.1515 -0.1287 24683TIP3 H130623 5.144 0.899 4.047 0.3984 -0.4752 0.7380 24683TIP3 H230624 5.278 0.935 3.986 -0.7394 0.7501 -1.1182 24684TIP3 OH230625 7.445 10.708 1.679 -0.0951 -0.4278 0.7417 24684TIP3 H130626 7.476 10.725 1.768 -1.1131 -0.6671 1.1561 24684TIP3 H230627 7.445 10.794 1.637 0.6911 -0.3566 0.8562 24685TIP3 OH230628 8.481 1.684 9.757 0.4936 0.4861 0.5753 24685TIP3 H130629 8.392 1.669 9.789 -0.0284 -1.0018 -1.3061 24685TIP3 H230630 8.518 1.749 9.816 -1.0241 -0.5806 2.8511 24686TIP3 OH230631 7.333 4.459 12.620 0.3143 0.5105 -0.3065 24686TIP3 H130632 7.403 4.452 12.685 0.8274 -0.5918 -0.9353 24686TIP3 H230633 7.303 4.550 12.625 -0.1801 0.2810 1.9814 24687TIP3 OH230634 11.408 11.312 8.403 -0.5462 -0.0582 0.1013 24687TIP3 H130635 11.351 11.365 8.459 -0.4800 0.1483 -0.0239 24687TIP3 H230636 11.352 11.285 8.331 -0.4175 0.3723 -0.1637 24688TIP3 OH230637 8.289 1.876 7.943 -0.2925 0.0346 -0.2170 24688TIP3 H130638 8.214 1.862 7.885 -0.7922 0.4701 0.3143 24688TIP3 H230639 8.317 1.966 7.924 0.3087 -0.2347 -0.6466 24689TIP3 OH230640 2.546 8.289 4.001 0.0303 -0.1567 0.2579 24689TIP3 H130641 2.584 8.315 3.917 -2.6107 -1.1660 -1.4007 24689TIP3 H230642 2.492 8.364 4.027 -0.3598 -0.4291 0.2409 24690TIP3 OH230643 4.994 6.114 0.027 -0.2374 0.0352 0.3632 24690TIP3 H130644 5.052 6.138 0.099 0.1140 1.3830 -0.3424 24690TIP3 H230645 4.907 6.108 0.067 -0.0662 0.8934 0.8774 24691TIP3 OH230646 11.548 6.491 8.060 -0.3246 0.1961 -0.2994 24691TIP3 H130647 11.492 6.486 7.983 -1.5728 2.1985 0.4078 24691TIP3 H230648 11.618 6.551 8.036 1.3396 -1.8759 -0.9903 24692TIP3 OH230649 1.441 3.640 1.293 -0.3121 -0.1583 -0.4002 24692TIP3 H130650 1.424 3.692 1.215 -0.1467 -0.5731 -0.7181 24692TIP3 H230651 1.533 3.657 1.314 -0.4518 0.2256 -0.0864 24693TIP3 OH230652 8.892 8.983 9.131 0.9372 -0.1359 0.6899 24693TIP3 H130653 8.938 9.065 9.111 -0.6728 0.5367 -0.5072 24693TIP3 H230654 8.933 8.951 9.211 2.9452 0.7977 0.0998 24694TIP3 OH230655 10.235 3.717 11.502 -0.3052 0.1339 -0.4442 24694TIP3 H130656 10.231 3.738 11.409 0.4252 0.7503 -0.3441 24694TIP3 H230657 10.228 3.621 11.505 -3.4320 0.2636 -0.9110 24695TIP3 OH230658 7.866 6.370 3.491 -0.3288 0.2845 -0.1625 24695TIP3 H130659 7.957 6.362 3.519 -0.0775 0.9367 -0.7460 24695TIP3 H230660 7.870 6.431 3.417 -1.4755 2.0124 1.1284 24696TIP3 OH230661 8.781 10.018 8.568 0.2282 0.1718 0.1684 24696TIP3 H130662 8.760 10.091 8.627 0.1542 0.7868 -0.5912 24696TIP3 H230663 8.777 10.057 8.480 1.6060 -0.4145 -0.1689 24697TIP3 OH230664 11.195 3.618 7.904 0.7066 0.4348 -0.1953 24697TIP3 H130665 11.150 3.534 7.914 2.1767 -0.3450 0.1387 24697TIP3 H230666 11.152 3.676 7.968 1.0568 -0.6672 1.0771 24698TIP3 OH230667 2.206 0.981 0.826 -0.4171 -0.0736 0.1491 24698TIP3 H130668 2.131 1.040 0.833 -1.6392 -1.4110 -1.0476 24698TIP3 H230669 2.167 0.895 0.807 1.3620 -1.0453 0.6653 24699TIP3 OH230670 10.294 4.868 3.865 -0.0353 -0.0305 0.1594 24699TIP3 H130671 10.283 4.869 3.770 1.1008 1.0453 0.0226 24699TIP3 H230672 10.243 4.792 3.894 -0.1846 -0.5276 -1.3292 24700TIP3 OH230673 8.908 5.302 3.952 0.1260 0.5302 0.1541 24700TIP3 H130674 8.819 5.312 3.986 0.0045 0.2984 -0.0976 24700TIP3 H230675 8.899 5.247 3.875 0.2826 1.7309 -0.7641 24701TIP3 OH230676 10.023 9.649 0.809 0.3243 -0.1577 0.6008 24701TIP3 H130677 9.982 9.695 0.736 -0.7771 -1.3167 0.4591 24701TIP3 H230678 10.107 9.693 0.821 -0.6879 1.8939 0.5155 24702TIP3 OH230679 7.670 9.666 1.169 0.2217 -1.2127 -0.4008 24702TIP3 H130680 7.745 9.610 1.192 1.2357 -0.7054 -2.3093 24702TIP3 H230681 7.625 9.618 1.100 -1.4150 -1.6127 0.8646 24703TIP3 OH230682 6.045 2.981 2.888 -0.1204 -0.3986 -0.1184 24703TIP3 H130683 5.986 2.980 2.812 -0.7652 2.8189 0.1964 24703TIP3 H230684 6.126 2.942 2.856 -1.3696 -2.0653 -1.4682 24704TIP3 OH230685 10.269 9.180 8.818 -0.2083 -0.0893 -0.5360 24704TIP3 H130686 10.199 9.120 8.790 -0.1355 -0.3834 -0.0904 24704TIP3 H230687 10.256 9.258 8.764 -1.1001 0.0007 -0.2075 24705TIP3 OH230688 1.496 2.797 12.372 0.1460 -0.0950 0.0961 24705TIP3 H130689 1.428 2.746 12.328 -0.4905 0.3716 0.5173 24705TIP3 H230690 1.496 2.765 12.462 0.6888 -0.2919 0.0298 24706TIP3 OH230691 1.782 3.736 0.425 0.4118 0.5522 0.5621 24706TIP3 H130692 1.799 3.650 0.386 0.3954 1.2777 -1.1461 24706TIP3 H230693 1.688 3.735 0.443 -0.1559 1.1061 -1.9522 24707TIP3 OH230694 6.846 9.623 4.148 -0.0065 0.3506 0.3109 24707TIP3 H130695 6.806 9.540 4.173 -0.5664 0.5640 0.1381 24707TIP3 H230696 6.779 9.689 4.166 0.7527 0.8824 1.2922 24708TIP3 OH230697 4.206 9.664 2.469 -0.1091 0.4349 -0.0592 24708TIP3 H130698 4.201 9.726 2.396 -1.4245 0.4893 0.0606 24708TIP3 H230699 4.115 9.648 2.494 0.2566 -0.6828 0.6476 24709TIP3 OH230700 3.307 0.225 0.506 -0.1749 -0.1762 -0.4963 24709TIP3 H130701 3.310 0.312 0.467 0.4760 0.2870 0.5321 24709TIP3 H230702 3.219 0.193 0.488 0.1144 -0.0219 -2.3513 24710TIP3 OH230703 7.171 9.776 3.787 0.3146 -0.2116 0.2436 24710TIP3 H130704 7.129 9.708 3.839 -0.2592 0.3863 0.5742 24710TIP3 H230705 7.258 9.741 3.768 -0.5752 -1.8282 -1.1437 24711TIP3 OH230706 6.374 11.578 0.266 -0.5233 -0.1503 0.5127 24711TIP3 H130707 6.396 11.578 0.173 -0.5374 0.1084 0.5090 24711TIP3 H230708 6.341 11.666 0.283 0.7224 0.2260 1.0561 24712TIP3 OH230709 4.020 3.340 3.585 0.5999 0.4400 0.2405 24712TIP3 H130710 4.048 3.283 3.514 -2.0901 0.8121 -1.2643 24712TIP3 H230711 4.092 3.401 3.597 1.7555 -0.5935 -1.1194 24713TIP3 OH230712 3.766 3.543 12.632 0.0302 -0.1372 -0.5104 24713TIP3 H130713 3.742 3.614 12.572 -0.9551 -0.2447 -0.2608 24713TIP3 H230714 3.846 3.506 12.594 -0.9400 -0.6567 -2.1836 24714TIP3 OH230715 7.305 1.649 12.390 0.3127 0.0704 -0.5419 24714TIP3 H130716 7.322 1.562 12.424 0.8698 0.0938 -0.7498 24714TIP3 H230717 7.288 1.636 12.296 -2.3672 -0.1357 -0.1029 24715TIP3 OH230718 3.643 7.690 12.468 -0.0248 0.4857 -0.4805 24715TIP3 H130719 3.616 7.770 12.423 1.4175 1.9450 1.1044 24715TIP3 H230720 3.734 7.706 12.494 0.4850 -1.8826 -0.5375 24716TIP3 OH230721 6.594 4.837 0.122 -0.5622 0.5620 -0.5259 24716TIP3 H130722 6.529 4.768 0.106 -1.5680 1.6647 -1.2947 24716TIP3 H230723 6.676 4.800 0.088 -0.6683 -0.9772 0.7662 24717TIP3 OH230724 4.046 7.066 8.239 -0.0455 -0.3262 0.3750 24717TIP3 H130725 3.961 7.025 8.253 -0.0676 -0.2479 0.4703 24717TIP3 H230726 4.027 7.159 8.232 0.2238 -0.0987 2.2098 24718TIP3 OH230727 6.975 11.206 9.741 -0.4920 0.1825 -0.2345 24718TIP3 H130728 7.006 11.169 9.658 -1.7377 0.8189 -1.0174 24718TIP3 H230729 6.967 11.300 9.723 0.0465 0.4589 0.8894 24719TIP3 OH230730 11.088 5.973 10.696 0.3865 0.4075 0.7146 24719TIP3 H130731 11.120 6.063 10.695 0.5386 0.3623 -0.3983 24719TIP3 H230732 10.998 5.978 10.665 0.1812 0.2469 1.2848 24720TIP3 OH230733 0.442 6.276 9.752 -0.4457 0.0545 0.1618 24720TIP3 H130734 0.374 6.279 9.819 2.2895 -0.3828 3.1652 24720TIP3 H230735 0.434 6.188 9.714 -0.2161 -0.8127 2.0367 24721TIP3 OH230736 8.624 5.381 8.826 0.3567 0.6649 -0.0398 24721TIP3 H130737 8.544 5.348 8.785 0.9084 -0.2112 -0.4554 24721TIP3 H230738 8.614 5.358 8.918 0.7215 -0.7117 -0.3194 24722TIP3 OH230739 0.424 11.072 12.834 0.2613 0.1936 0.7021 24722TIP3 H130740 0.433 10.999 12.774 1.9464 1.8500 -1.2208 24722TIP3 H230741 0.333 11.068 12.864 -0.7680 -0.5895 -2.1982 24723TIP3 OH230742 7.062 2.219 12.600 -0.1044 0.2534 0.1838 24723TIP3 H130743 7.046 2.134 12.641 -2.6863 1.5771 2.2522 24723TIP3 H230744 7.053 2.203 12.506 1.1612 -2.0128 0.3713 24724TIP3 OH230745 0.348 7.740 3.937 -0.2623 0.0478 0.2626 24724TIP3 H130746 0.300 7.679 3.992 -0.2284 0.4698 0.7626 24724TIP3 H230747 0.296 7.746 3.857 0.1160 -1.2107 -0.1020 24725TIP3 OH230748 2.630 1.761 8.590 -0.3850 -0.5855 -0.1398 24725TIP3 H130749 2.580 1.821 8.534 -0.9146 -1.0864 -0.2094 24725TIP3 H230750 2.629 1.678 8.543 -0.0849 -0.7828 0.1985 24726TIP3 OH230751 5.199 11.529 12.747 0.3238 -0.1466 -0.3991 24726TIP3 H130752 5.251 11.554 12.671 -0.0402 2.3995 0.1054 24726TIP3 H230753 5.236 11.580 12.819 -0.9399 -0.5995 0.6156 24727TIP3 OH230754 6.909 0.642 7.966 0.0790 -0.2947 0.2900 24727TIP3 H130755 6.947 0.577 7.908 2.7989 0.3408 1.2209 24727TIP3 H230756 6.901 0.721 7.912 -0.4734 -0.5896 -0.0633 24728TIP3 OH230757 10.272 4.677 1.039 0.5763 0.2596 -0.4548 24728TIP3 H130758 10.331 4.709 1.107 0.0356 -0.2434 0.2720 24728TIP3 H230759 10.330 4.647 0.969 1.1247 1.3645 -0.4964 24729TIP3 OH230760 2.491 10.331 4.800 -0.0007 -0.2631 -0.8830 24729TIP3 H130761 2.550 10.273 4.848 1.1021 1.2265 -0.3596 24729TIP3 H230762 2.416 10.344 4.859 1.2573 1.4021 0.4426 24730TIP3 OH230763 6.190 9.062 1.217 -0.1547 -0.0555 0.4750 24730TIP3 H130764 6.258 9.056 1.149 -1.1619 -0.0919 -0.5678 24730TIP3 H230765 6.235 9.041 1.298 1.2878 0.8376 -0.0560 24731TIP3 OH230766 8.313 6.907 10.266 0.1052 -0.0989 -0.0806 24731TIP3 H130767 8.246 6.893 10.198 0.4961 -2.4354 -0.0895 24731TIP3 H230768 8.389 6.940 10.218 -0.3517 0.5315 -0.3933 24732TIP3 OH230769 6.029 10.520 3.980 -0.4132 0.0623 0.3108 24732TIP3 H130770 6.082 10.459 4.032 -1.3943 -0.2336 0.9878 24732TIP3 H230771 5.949 10.472 3.960 -1.3630 1.2312 1.1744 24733TIP3 OH230772 8.486 3.570 11.154 -0.1569 -0.2887 0.4716 24733TIP3 H130773 8.489 3.491 11.207 -0.5017 -1.2249 -0.8486 24733TIP3 H230774 8.413 3.621 11.190 -1.2899 -1.5491 0.0523 24734TIP3 OH230775 10.311 6.439 12.041 -0.3022 -0.2077 0.1552 24734TIP3 H130776 10.397 6.473 12.068 0.1820 0.4587 -1.9919 24734TIP3 H230777 10.249 6.483 12.098 0.7009 0.1511 1.0106 24735TIP3 OH230778 2.856 3.935 4.183 -0.4570 -0.3886 0.1951 24735TIP3 H130779 2.895 3.852 4.156 -1.5818 -1.0025 0.3530 24735TIP3 H230780 2.763 3.914 4.198 -0.8059 0.9421 0.0601 24736TIP3 OH230781 10.354 1.600 0.398 0.2780 0.5163 -0.1920 24736TIP3 H130782 10.276 1.655 0.406 -0.3028 0.3378 -3.3437 24736TIP3 H230783 10.408 1.643 0.332 0.8879 -1.4199 -1.0473 24737TIP3 OH230784 4.693 10.965 2.781 -0.2107 0.3043 0.1346 24737TIP3 H130785 4.664 10.877 2.755 -0.5418 0.7076 -0.9030 24737TIP3 H230786 4.617 11.003 2.825 0.0343 -0.0240 0.8717 24738TIP3 OH230787 7.596 7.962 12.371 -0.0197 0.1452 -0.4120 24738TIP3 H130788 7.524 7.987 12.312 1.0828 -0.4311 -2.0914 24738TIP3 H230789 7.570 7.877 12.406 -0.1422 -0.0993 -1.0712 24739TIP3 OH230790 8.028 0.116 3.567 0.3237 0.4498 0.4972 24739TIP3 H130791 8.110 0.117 3.517 0.2137 -0.1963 0.2991 24739TIP3 H230792 7.986 0.034 3.543 -0.3284 0.7193 0.6948 24740TIP3 OH230793 9.801 7.135 2.699 0.1803 0.2522 0.0543 24740TIP3 H130794 9.841 7.052 2.723 -1.1901 -0.0189 1.5927 24740TIP3 H230795 9.751 7.117 2.619 0.4931 -0.2131 -0.0341 24741TIP3 OH230796 5.715 7.100 11.719 0.6283 -0.3908 -0.2606 24741TIP3 H130797 5.647 7.159 11.687 0.1885 0.3628 1.9047 24741TIP3 H230798 5.717 7.029 11.655 -2.3394 -0.5387 -0.3202 24742TIP3 OH230799 7.949 1.120 9.674 0.4493 0.0052 -0.3573 24742TIP3 H130800 7.884 1.102 9.607 0.6014 -0.4538 -0.3872 24742TIP3 H230801 8.027 1.073 9.645 2.5500 4.4832 -3.0024 24743TIP3 OH230802 10.424 7.234 1.469 0.1742 0.4532 0.0260 24743TIP3 H130803 10.375 7.254 1.389 1.4245 1.6206 -0.4909 24743TIP3 H230804 10.439 7.320 1.509 0.3786 -0.0432 1.0374 24744TIP3 OH230805 2.231 6.924 1.110 0.2570 0.1316 -0.4097 24744TIP3 H130806 2.140 6.894 1.104 0.5719 -0.8121 -0.5941 24744TIP3 H230807 2.241 6.950 1.201 0.8088 -3.2085 0.6210 24745TIP3 OH230808 0.449 0.654 0.430 -0.5406 -0.2689 -0.4235 24745TIP3 H130809 0.426 0.569 0.466 -2.2843 0.4289 0.1837 24745TIP3 H230810 0.367 0.690 0.398 0.4655 0.4049 -2.4440 24746TIP3 OH230811 0.725 1.822 8.655 0.0428 0.3938 -0.4407 24746TIP3 H130812 0.667 1.746 8.658 0.1774 0.3192 0.7870 24746TIP3 H230813 0.669 1.894 8.627 -0.5304 0.2244 0.2624 24747TIP3 OH230814 7.139 8.887 0.831 -0.1689 -0.7054 0.1271 24747TIP3 H130815 7.150 8.830 0.907 -0.0350 1.2937 1.6952 24747TIP3 H230816 7.203 8.957 0.844 -1.6983 0.8955 -0.6369 24748TIP3 OH230817 6.281 0.470 1.676 0.2380 0.0209 -0.0166 24748TIP3 H130818 6.290 0.496 1.584 -0.5116 -0.8223 -0.3439 24748TIP3 H230819 6.287 0.552 1.725 -0.9295 0.6923 -0.9441 24749TIP3 OH230820 10.441 11.278 3.768 -0.5756 0.2456 0.4311 24749TIP3 H130821 10.454 11.249 3.858 -0.2773 1.6781 0.8866 24749TIP3 H230822 10.369 11.225 3.735 -1.0954 0.1086 1.7214 24750TIP3 OH230823 7.956 7.033 3.862 -0.2477 -0.1518 -0.1503 24750TIP3 H130824 8.021 7.076 3.808 -0.2170 0.0721 0.0657 24750TIP3 H230825 7.943 7.091 3.937 -0.6900 -0.1956 -0.1872 24751TIP3 OH230826 1.969 8.549 7.899 0.1405 0.2493 0.2825 24751TIP3 H130827 2.014 8.467 7.878 -0.8610 -0.6311 1.4195 24751TIP3 H230828 1.930 8.577 7.816 -1.8229 -1.9250 0.3708 24752TIP3 OH230829 5.047 11.055 3.504 0.0910 0.4519 -0.5943 24752TIP3 H130830 5.042 11.081 3.412 -0.4870 -1.0493 -1.0256 24752TIP3 H230831 4.956 11.053 3.533 0.1878 -0.1703 -0.3278 24753TIP3 OH230832 11.051 8.586 8.568 -0.1740 -0.2911 0.3820 24753TIP3 H130833 11.120 8.539 8.615 0.3650 0.4109 0.3104 24753TIP3 H230834 11.068 8.679 8.586 -1.1378 -0.1125 0.4108 24754TIP3 OH230835 6.061 8.158 12.559 0.0800 -0.2103 0.0339 24754TIP3 H130836 6.091 8.068 12.549 -1.7230 -0.6513 -2.7398 24754TIP3 H230837 5.979 8.151 12.608 -0.6731 -0.2946 -1.1814 24755TIP3 OH230838 3.077 2.119 1.124 -0.7312 -0.1686 -0.5846 24755TIP3 H130839 3.009 2.051 1.122 -1.1793 0.2532 -0.1667 24755TIP3 H230840 3.032 2.198 1.095 -1.6093 1.0822 3.5238 24756TIP3 OH230841 11.411 4.755 4.083 0.3774 0.1569 0.1284 24756TIP3 H130842 11.327 4.720 4.053 -0.6849 1.8607 0.9281 24756TIP3 H230843 11.469 4.679 4.087 -1.7851 -1.5491 1.8600 24757TIP3 OH230844 0.729 4.592 8.468 0.2558 0.1097 -0.2327 24757TIP3 H130845 0.767 4.529 8.530 1.7892 0.7875 -0.4435 24757TIP3 H230846 0.791 4.664 8.466 0.6584 -0.2233 -3.1390 24758TIP3 OH230847 10.152 9.936 11.359 -0.2407 0.1096 0.2578 24758TIP3 H130848 10.171 9.854 11.404 2.6346 0.1981 -0.5766 24758TIP3 H230849 10.067 9.921 11.316 -0.6611 -1.7181 1.6201 24759TIP3 OH230850 0.830 2.833 1.080 -0.6997 0.1748 0.2071 24759TIP3 H130851 0.792 2.915 1.047 0.3279 1.1265 1.3059 24759TIP3 H230852 0.832 2.775 1.004 -0.9961 1.3307 -0.7088 24760TIP3 OH230853 2.685 1.577 8.291 -0.3763 -0.0616 0.0123 24760TIP3 H130854 2.651 1.534 8.369 -2.2034 0.8879 -0.1926 24760TIP3 H230855 2.732 1.509 8.244 -1.4239 -1.3009 0.7032 24761TIP3 OH230856 1.349 4.400 7.916 -0.2510 0.1593 0.1940 24761TIP3 H130857 1.331 4.360 8.002 -1.6368 -0.2360 -0.2505 24761TIP3 H230858 1.431 4.360 7.888 -0.0828 -0.1499 1.0875 24762TIP3 OH230859 6.946 11.330 4.228 0.0465 0.2075 -0.2602 24762TIP3 H130860 6.974 11.243 4.198 -1.6320 -0.5019 0.1065 24762TIP3 H230861 6.911 11.315 4.316 -0.2864 1.2515 -0.1976 24763TIP3 OH230862 4.438 5.285 4.165 -0.3543 0.7162 0.3785 24763TIP3 H130863 4.345 5.292 4.183 -0.7997 -2.8487 0.1391 24763TIP3 H230864 4.481 5.323 4.242 -2.0938 -0.6603 2.1337 24764TIP3 OH230865 4.828 5.822 12.297 -0.1825 -0.0819 -0.0370 24764TIP3 H130866 4.831 5.918 12.301 -0.8487 0.0240 -1.3717 24764TIP3 H230867 4.863 5.801 12.211 -0.4029 -1.0169 0.0965 24765TIP3 OH230868 8.310 9.044 8.291 -0.1033 -0.0980 -0.0537 24765TIP3 H130869 8.360 9.094 8.355 -0.3931 -0.9245 0.8525 24765TIP3 H230870 8.360 8.963 8.279 -0.4664 -0.2947 -0.2636 24766TIP3 OH230871 0.734 2.930 2.145 -0.0641 -0.0362 0.4172 24766TIP3 H130872 0.717 2.837 2.135 -0.7777 0.0131 1.0950 24766TIP3 H230873 0.648 2.969 2.162 0.3084 0.6571 0.7809 24767TIP3 OH230874 5.570 10.019 11.334 0.3589 0.6059 0.1485 24767TIP3 H130875 5.541 9.969 11.411 -0.9511 1.0236 -0.0523 24767TIP3 H230876 5.662 10.040 11.352 0.7787 -1.3349 0.5197 24768TIP3 OH230877 11.356 7.428 1.012 -0.3321 0.1635 0.4527 24768TIP3 H130878 11.443 7.455 1.041 -0.6223 0.8050 0.7325 24768TIP3 H230879 11.322 7.503 0.964 1.0998 -1.6452 -3.8832 24769TIP3 OH230880 1.254 11.688 0.555 0.0305 0.1525 0.5210 24769TIP3 H130881 1.164 11.713 0.531 0.1192 0.0477 0.0621 24769TIP3 H230882 1.303 11.770 0.548 -0.1178 0.3126 1.2489 24770TIP3 OH230883 1.980 1.080 4.197 0.3385 -0.2553 0.5888 24770TIP3 H130884 1.950 1.030 4.273 -0.3431 0.8614 1.0886 24770TIP3 H230885 2.017 1.160 4.236 1.9511 -0.6139 -0.1453 24771TIP3 OH230886 6.241 8.637 1.577 0.2411 -0.0760 -0.3303 24771TIP3 H130887 6.273 8.676 1.496 -0.3633 0.1070 -0.4885 24771TIP3 H230888 6.305 8.569 1.599 1.5999 1.3520 0.2388 24772TIP3 OH230889 0.803 11.468 1.147 0.0495 -0.3572 0.0909 24772TIP3 H130890 0.763 11.540 1.197 -0.6867 -1.1364 0.6440 24772TIP3 H230891 0.860 11.425 1.211 0.8475 -0.0034 -0.3655 24773TIP3 OH230892 2.865 9.117 9.428 0.6654 -0.1701 0.3403 24773TIP3 H130893 2.958 9.133 9.411 0.5283 2.0110 1.2702 24773TIP3 H230894 2.824 9.116 9.342 1.2572 1.1673 0.0291 24774TIP3 OH230895 4.574 9.176 10.158 0.5253 -0.0774 0.9751 24774TIP3 H130896 4.483 9.161 10.132 0.3128 0.9287 1.1181 24774TIP3 H230897 4.600 9.253 10.109 1.9590 -1.4856 -0.5997 24775TIP3 OH230898 11.832 1.116 9.068 0.2887 -0.3517 -0.1574 24775TIP3 H130899 11.868 1.191 9.020 -0.6746 0.2494 0.0534 24775TIP3 H230900 11.738 1.120 9.053 0.3063 -2.2210 -1.1464 24776TIP3 OH230901 5.459 0.426 4.280 1.0235 0.0859 -0.2022 24776TIP3 H130902 5.390 0.427 4.347 0.3893 -0.0893 -0.8413 24776TIP3 H230903 5.533 0.471 4.321 0.5012 0.3471 0.4671 24777TIP3 OH230904 8.093 3.209 8.226 0.8584 0.5480 -0.8215 24777TIP3 H130905 8.124 3.153 8.155 2.0992 2.0927 -1.5542 24777TIP3 H230906 8.018 3.255 8.189 -0.0645 -0.4493 -0.2680 24778TIP3 OH230907 10.151 6.524 9.837 0.2917 0.4749 -0.5138 24778TIP3 H130908 10.168 6.613 9.808 -0.1992 0.6364 -0.3282 24778TIP3 H230909 10.152 6.530 9.933 -1.0823 0.5686 -0.4817 24779TIP3 OH230910 2.017 4.270 2.588 0.5782 0.5608 0.0743 24779TIP3 H130911 1.969 4.353 2.592 0.8477 0.6919 0.7657 24779TIP3 H230912 2.109 4.296 2.590 0.6878 0.2997 -0.9932 24780TIP3 OH230913 7.357 4.941 0.819 0.4456 0.0289 -0.2739 24780TIP3 H130914 7.272 4.977 0.843 -0.7877 -2.3953 -0.6499 24780TIP3 H230915 7.381 4.884 0.892 -0.4040 -2.6496 -1.9310 24781TIP3 OH230916 7.635 0.228 8.562 0.0530 0.0731 -0.6128 24781TIP3 H130917 7.663 0.280 8.486 0.5602 0.7613 0.0327 24781TIP3 H230918 7.632 0.138 8.529 -2.6080 0.6541 -2.2482 24782TIP3 OH230919 11.190 5.592 12.693 0.3376 0.0305 -0.1870 24782TIP3 H130920 11.159 5.549 12.613 -0.5916 -0.0807 0.2195 24782TIP3 H230921 11.129 5.665 12.705 2.4364 2.1421 -1.4135 24783TIP3 OH230922 3.587 6.447 4.049 0.2081 -0.0510 -0.1363 24783TIP3 H130923 3.590 6.455 4.145 0.7911 -2.4604 0.1093 24783TIP3 H230924 3.509 6.393 4.032 2.1375 -2.9461 -0.6147 24784TIP3 OH230925 8.144 7.257 11.116 -0.5551 -0.3270 -0.0049 24784TIP3 H130926 8.079 7.232 11.182 -0.8625 0.2913 -0.0695 24784TIP3 H230927 8.149 7.181 11.058 0.2150 -1.1532 1.1017 24785TIP3 OH230928 1.941 8.784 1.048 -0.4313 -0.0702 0.3730 24785TIP3 H130929 1.869 8.844 1.066 -0.5227 0.5021 -1.7279 24785TIP3 H230930 1.901 8.713 0.997 0.1894 -0.5846 0.5879 24786TIP3 OH230931 4.337 8.324 4.047 -0.0162 -0.4501 0.3460 24786TIP3 H130932 4.401 8.391 4.073 -0.8752 0.5841 -0.0995 24786TIP3 H230933 4.276 8.320 4.121 -1.7121 1.5396 -0.8405 24787TIP3 OH230934 3.153 9.363 1.079 -0.3666 -0.0500 -0.5152 24787TIP3 H130935 3.225 9.418 1.048 0.8500 -1.1384 0.2565 24787TIP3 H230936 3.163 9.281 1.029 -0.9853 -0.2577 -0.3055 24788TIP3 OH230937 5.139 2.583 11.929 -0.1336 -0.0183 -0.3344 24788TIP3 H130938 5.075 2.543 11.871 -0.2049 -0.2103 -0.1232 24788TIP3 H230939 5.136 2.530 12.009 0.4715 -0.1873 -0.4184 24789TIP3 OH230940 6.571 4.846 11.304 0.2917 -0.6671 -0.2054 24789TIP3 H130941 6.603 4.869 11.217 -0.8697 -0.3672 -0.5675 24789TIP3 H230942 6.644 4.799 11.345 0.2319 -2.4168 -1.9803 24790TIP3 OH230943 0.533 5.382 0.521 0.1238 -0.3281 0.7076 24790TIP3 H130944 0.503 5.364 0.431 0.9134 -2.9315 0.8756 24790TIP3 H230945 0.460 5.354 0.576 -0.2405 0.9855 0.9247 24791TIP3 OH230946 4.659 3.105 1.995 -0.2026 -0.0075 -0.4176 24791TIP3 H130947 4.602 3.079 2.068 0.4315 -0.7181 -0.1671 24791TIP3 H230948 4.602 3.156 1.937 -0.8379 0.1402 0.3278 24792TIP3 OH230949 3.902 0.968 0.916 0.4824 0.7312 0.0263 24792TIP3 H130950 3.897 0.925 1.002 3.1324 -0.3673 -0.2859 24792TIP3 H230951 3.849 0.913 0.859 2.0604 -0.9820 0.1161 24793TIP3 OH230952 3.497 5.187 11.446 -0.1140 -0.1841 0.3383 24793TIP3 H130953 3.449 5.201 11.364 -0.5503 -2.5853 0.1275 24793TIP3 H230954 3.468 5.259 11.503 -1.8495 0.0144 -0.7066 24794TIP3 OH230955 5.980 4.334 0.275 0.4289 0.6001 -0.1265 24794TIP3 H130956 5.935 4.290 0.347 2.4441 -1.0218 0.2121 24794TIP3 H230957 5.940 4.297 0.196 1.1044 -0.8029 0.1665 24795TIP3 OH230958 10.202 3.020 12.272 -0.5187 -0.2883 -0.0932 24795TIP3 H130959 10.135 3.003 12.339 1.0378 -1.0654 1.3318 24795TIP3 H230960 10.175 3.102 12.231 -2.7014 -0.9094 -0.0504 24796TIP3 OH230961 5.499 2.026 3.601 -0.5573 0.6349 0.5620 24796TIP3 H130962 5.576 2.083 3.596 2.1101 -2.6225 1.0155 24796TIP3 H230963 5.480 2.004 3.510 0.1875 0.1289 0.5168 24797TIP3 OH230964 8.571 7.480 12.696 0.0396 -0.1942 -0.0279 24797TIP3 H130965 8.508 7.416 12.664 1.3829 -1.9747 0.6608 24797TIP3 H230966 8.649 7.466 12.642 0.8238 -0.1369 1.0494 24798TIP3 OH230967 10.684 6.083 12.846 0.4103 0.0266 -0.4193 24798TIP3 H130968 10.596 6.073 12.809 -1.2421 2.7695 2.1747 24798TIP3 H230969 10.691 6.013 12.911 1.1250 -1.5262 -2.1032 24799TIP3 OH230970 8.419 6.149 3.645 0.4975 -0.6745 -0.4924 24799TIP3 H130971 8.380 6.155 3.557 0.5365 -0.5723 -0.5037 24799TIP3 H230972 8.512 6.168 3.631 0.2656 0.8142 -0.2365 24800TIP3 OH230973 8.437 0.044 3.494 0.5380 0.2017 -0.7289 24800TIP3 H130974 8.366 0.055 3.431 0.3542 -1.0990 -0.7638 24800TIP3 H230975 8.393 0.025 3.577 0.8436 -1.3468 -0.9037 24801TIP3 OH230976 7.100 10.924 2.462 -0.5600 0.2197 0.1584 24801TIP3 H130977 7.165 10.857 2.484 -0.0772 0.1340 -1.3862 24801TIP3 H230978 7.026 10.907 2.520 -1.8960 -3.8437 -2.3302 24802TIP3 OH230979 3.448 7.188 10.442 -0.3395 0.0377 0.4422 24802TIP3 H130980 3.446 7.098 10.409 -2.1651 -0.5337 1.8938 24802TIP3 H230981 3.392 7.237 10.381 -0.9481 -0.2657 0.7462 24803TIP3 OH230982 0.132 3.437 2.684 0.9973 0.5859 0.3300 24803TIP3 H130983 0.204 3.485 2.645 -0.0631 1.8406 -0.1775 24803TIP3 H230984 0.067 3.504 2.707 -0.2439 -0.5242 0.2447 24804TIP3 OH230985 4.117 6.767 0.458 -0.0580 0.0508 -0.1989 24804TIP3 H130986 4.198 6.817 0.463 -0.7692 1.2281 -0.2842 24804TIP3 H230987 4.054 6.826 0.419 -1.5435 -0.1042 1.8189 24805TIP3 OH230988 10.409 11.448 0.849 0.0513 0.3512 -0.2952 24805TIP3 H130989 10.411 11.356 0.874 0.2877 0.3477 -0.3231 24805TIP3 H230990 10.406 11.495 0.933 -0.2383 0.3168 -0.2835 24806TIP3 OH230991 8.470 1.637 0.155 0.2045 0.1954 0.2421 24806TIP3 H130992 8.453 1.730 0.174 0.3859 0.2885 -0.0453 24806TIP3 H230993 8.563 1.625 0.176 0.6921 0.5564 -1.5496 24807TIP3 OH230994 9.415 3.598 1.308 0.1938 0.0405 -0.3639 24807TIP3 H130995 9.500 3.574 1.345 0.1451 -0.3872 -0.5222 24807TIP3 H230996 9.418 3.694 1.303 0.0511 0.1526 1.1047 24808TIP3 OH230997 10.997 6.253 9.140 -0.1228 0.2328 0.1522 24808TIP3 H130998 11.033 6.177 9.096 -1.6622 0.3948 -1.4902 24808TIP3 H230999 10.945 6.216 9.212 -0.1523 -0.2224 -0.0986 24809TIP3 OH231000 10.923 6.890 8.512 0.1234 0.7138 -0.1592 24809TIP3 H131001 10.838 6.912 8.474 -0.3071 0.2202 0.4916 24809TIP3 H231002 10.986 6.905 8.441 -0.8409 -1.9135 -1.7039 24810TIP3 OH231003 10.527 3.655 10.749 -0.4392 0.4107 -0.5272 24810TIP3 H131004 10.501 3.727 10.691 -0.3355 0.2583 -0.7658 24810TIP3 H231005 10.614 3.681 10.781 -0.0470 0.0324 -1.2343 24811TIP3 OH231006 0.875 7.176 11.015 -0.2256 -0.1632 0.2386 24811TIP3 H131007 0.963 7.193 11.049 0.1174 -1.0333 -0.2076 24811TIP3 H231008 0.889 7.139 10.928 -1.0015 -1.0023 0.4539 24812TIP3 OH231009 4.921 6.484 10.598 -0.0386 1.1227 0.5560 24812TIP3 H131010 4.995 6.520 10.646 -0.4588 1.0753 1.2678 24812TIP3 H231011 4.934 6.389 10.601 1.9918 1.1540 -2.8162 24813TIP3 OH231012 4.814 11.536 3.907 0.0643 -0.1915 -0.4668 24813TIP3 H131013 4.838 11.462 3.851 0.7387 0.0238 -0.4676 24813TIP3 H231014 4.745 11.502 3.963 1.2670 -1.2407 0.4446 24814TIP3 OH231015 9.517 7.086 1.854 -0.4918 0.0232 -0.7860 24814TIP3 H131016 9.482 7.073 1.766 -0.4815 0.9290 -0.9325 24814TIP3 H231017 9.609 7.062 1.848 0.0689 2.2178 -1.5922 24815TIP3 OH231018 6.085 2.195 12.829 0.9349 -0.2955 -0.4891 24815TIP3 H131019 6.136 2.124 12.868 0.4981 1.2790 3.4167 24815TIP3 H231020 6.000 2.155 12.809 0.4389 -0.8849 2.3389 24816TIP3 OH231021 4.557 4.584 10.992 0.3578 -0.5142 -0.2733 24816TIP3 H131022 4.610 4.664 10.995 -1.3706 0.6487 0.5653 24816TIP3 H231023 4.609 4.519 11.040 2.0763 -0.1216 -1.5184 24817TIP3 OH231024 1.542 7.156 1.902 -0.5450 0.4680 -0.0137 24817TIP3 H131025 1.485 7.136 1.827 -0.3565 0.3463 -0.1233 24817TIP3 H231026 1.514 7.095 1.970 -1.6184 1.4431 0.4684 24818TIP3 OH231027 0.240 10.888 11.919 -0.4085 0.3795 0.1394 24818TIP3 H131028 0.218 10.853 12.005 -2.5821 2.3326 0.4867 24818TIP3 H231029 0.159 10.881 11.869 0.6351 -0.0857 -1.5385 24819TIP3 OH231030 5.027 11.288 2.635 -0.4210 0.1200 0.2270 24819TIP3 H131031 5.026 11.350 2.563 -0.2187 1.0704 1.0248 24819TIP3 H231032 4.934 11.270 2.653 -0.5698 1.6415 1.1852 24820TIP3 OH231033 11.233 5.378 11.176 -0.3602 0.3759 -0.0814 24820TIP3 H131034 11.230 5.386 11.271 -2.0842 2.2810 -0.2267 24820TIP3 H231035 11.141 5.385 11.148 0.2603 1.8769 -1.9802 24821TIP3 OH231036 6.427 5.389 8.979 0.0311 0.5269 -0.1395 24821TIP3 H131037 6.393 5.300 8.966 -2.0053 1.1850 0.3854 24821TIP3 H231038 6.508 5.376 9.030 0.4713 -1.0809 -1.1645 24822TIP3 OH231039 5.373 7.624 1.060 0.3360 -0.0730 0.2740 24822TIP3 H131040 5.428 7.692 1.099 1.4329 -0.8679 0.1404 24822TIP3 H231041 5.332 7.666 0.985 2.3228 -0.0143 -0.8264 24823TIP3 OH231042 5.525 10.275 3.434 -0.3984 0.0076 0.0469 24823TIP3 H131043 5.518 10.304 3.525 -2.0720 -0.9418 0.2619 24823TIP3 H231044 5.466 10.332 3.386 -1.3726 -1.0227 -0.0216 24824TIP3 OH231045 3.588 11.750 12.609 0.1059 0.4673 0.1442 24824TIP3 H131046 3.559 11.754 12.518 -0.8468 -0.2523 0.4065 24824TIP3 H231047 3.543 11.674 12.646 0.6995 0.5773 1.1427 24825TIP3 OH231048 2.067 0.431 11.322 0.0829 -0.2423 0.4635 24825TIP3 H131049 2.113 0.370 11.380 1.2987 0.6979 0.5095 24825TIP3 H231050 2.103 0.413 11.235 0.0489 0.0387 0.3921 24826TIP3 OH231051 1.800 2.487 0.497 -0.2799 -0.3077 -0.7648 24826TIP3 H131052 1.883 2.439 0.498 -1.1039 -1.8435 -2.3439 24826TIP3 H231053 1.825 2.576 0.472 0.7454 -1.1989 -3.2791 24827TIP3 OH231054 10.622 0.184 3.399 -0.1243 0.0060 -0.8750 24827TIP3 H131055 10.530 0.196 3.373 -0.5261 -2.3254 -0.7277 24827TIP3 H231056 10.671 0.202 3.319 -0.8093 0.0452 -1.2987 24828TIP3 OH231057 4.485 4.533 12.654 -0.0891 -0.1111 0.0825 24828TIP3 H131058 4.389 4.529 12.660 0.0307 -1.4084 1.6675 24828TIP3 H231059 4.515 4.544 12.744 1.2040 4.2423 -0.6341 24829TIP3 OH231060 9.761 3.354 9.160 -0.0890 -0.0535 -0.5680 24829TIP3 H131061 9.798 3.418 9.222 -2.4062 1.5786 -0.7210 24829TIP3 H231062 9.818 3.359 9.083 1.0799 0.1256 0.2781 24830TIP3 OH231063 8.359 2.989 11.471 0.0426 -0.1701 0.2235 24830TIP3 H131064 8.315 2.995 11.386 0.7302 2.4393 -0.0497 24830TIP3 H231065 8.288 2.979 11.534 -0.7757 1.3551 -0.4087 24831TIP3 OH231066 3.081 2.873 11.447 -0.0932 0.1640 -0.1788 24831TIP3 H131067 3.105 2.852 11.538 0.1590 -2.7666 -0.8481 24831TIP3 H231068 3.131 2.952 11.427 -0.8357 1.4266 2.4684 24832TIP3 OH231069 5.966 3.491 10.144 -0.4306 -0.1349 0.7040 24832TIP3 H131070 6.019 3.569 10.161 -1.4917 1.0199 -0.9831 24832TIP3 H231071 5.882 3.510 10.186 -0.3604 -0.8447 1.1804 24833TIP3 OH231072 4.989 10.924 5.080 0.2406 0.1391 -0.6454 24833TIP3 H131073 5.056 10.857 5.097 -1.0133 -0.5147 2.4727 24833TIP3 H231074 5.026 11.004 5.118 -0.9013 -0.3711 1.6906 24834TIP3 OH231075 8.501 10.579 7.786 -0.0619 -0.3828 -0.4519 24834TIP3 H131076 8.449 10.627 7.851 -0.3481 0.0095 -0.9681 24834TIP3 H231077 8.585 10.625 7.785 0.2001 -0.8377 0.1699 24835TIP3 OH231078 9.055 0.213 9.878 0.1882 -0.1271 0.3293 24835TIP3 H131079 9.124 0.258 9.928 1.6919 -0.1063 -1.6544 24835TIP3 H231080 9.083 0.122 9.876 -0.8674 -0.4844 1.0982 24836TIP3 OH231081 9.819 1.242 8.701 0.0499 -0.0146 0.8374 24836TIP3 H131082 9.833 1.196 8.618 0.2200 0.5245 0.5633 24836TIP3 H231083 9.772 1.179 8.756 -2.0173 0.3605 -0.4009 24837TIP3 OH231084 11.080 3.353 5.157 0.1592 0.4426 0.7256 24837TIP3 H131085 11.087 3.446 5.134 -0.5009 0.1263 -0.9068 24837TIP3 H231086 10.986 3.335 5.157 0.2711 -0.1804 1.2437 24838TIP3 OH231087 5.767 9.208 12.261 -0.4572 -0.4296 0.5616 24838TIP3 H131088 5.679 9.178 12.242 0.1993 -1.7374 -0.6168 24838TIP3 H231089 5.812 9.131 12.296 -0.0980 0.5365 2.3494 24839TIP3 OH231090 9.393 4.864 2.964 0.1268 0.0954 -0.4038 24839TIP3 H131091 9.447 4.902 2.895 1.4422 -0.4928 0.2623 24839TIP3 H231092 9.316 4.829 2.919 -0.1612 1.7471 -1.2643 24840TIP3 OH231093 11.451 9.918 10.699 0.1066 0.2938 0.3173 24840TIP3 H131094 11.489 9.939 10.784 1.4651 -0.0072 -0.1872 24840TIP3 H231095 11.471 9.994 10.644 -1.3357 0.7734 0.4188 24841TIP3 OH231096 2.882 4.663 10.177 -0.6894 -0.5745 0.1627 24841TIP3 H131097 2.914 4.573 10.181 0.1222 -0.3002 0.1793 24841TIP3 H231098 2.826 4.665 10.099 -0.7119 -1.0932 0.1630 24842TIP3 OH231099 0.381 0.476 10.869 -0.1807 -0.1128 -0.3504 24842TIP3 H131100 0.294 0.476 10.829 -0.4134 -0.5046 0.1568 24842TIP3 H231101 0.409 0.385 10.865 0.0346 -0.0558 -0.1296 24843TIP3 OH231102 10.653 1.598 2.456 0.3170 -0.3024 0.0882 24843TIP3 H131103 10.636 1.653 2.379 -0.0831 -1.4888 -0.6938 24843TIP3 H231104 10.726 1.641 2.500 1.1406 -0.0688 -1.4293 24844TIP3 OH231105 1.475 8.322 9.662 -0.3879 0.8670 -0.0138 24844TIP3 H131106 1.462 8.228 9.674 0.9752 0.6734 0.1074 24844TIP3 H231107 1.472 8.334 9.567 -1.7001 0.9023 0.0106 24845TIP3 OH231108 2.564 9.548 0.343 0.2840 -0.1934 0.4546 24845TIP3 H131109 2.571 9.455 0.366 -0.3082 -0.4312 -0.2683 24845TIP3 H231110 2.522 9.548 0.257 0.2859 0.7485 0.4421 24846TIP3 OH231111 5.805 0.318 10.710 -0.4677 -0.0890 0.4100 24846TIP3 H131112 5.762 0.297 10.627 0.2076 0.6408 -0.1424 24846TIP3 H231113 5.873 0.381 10.687 1.4522 -1.7753 1.1163 24847TIP3 OH231114 7.324 3.316 4.501 -0.0172 0.2603 -0.2579 24847TIP3 H131115 7.343 3.408 4.517 1.5196 -0.1418 0.4279 24847TIP3 H231116 7.254 3.316 4.437 -1.3010 1.9193 1.0698 24848TIP3 OH231117 5.465 3.554 1.895 -0.1823 -0.1579 -0.2272 24848TIP3 H131118 5.426 3.624 1.842 -0.2766 0.4768 0.6593 24848TIP3 H231119 5.501 3.598 1.971 -2.2042 -1.2707 1.4918 24849TIP3 OH231120 3.717 2.316 5.043 0.1570 0.2841 -0.5161 24849TIP3 H131121 3.634 2.354 5.069 -0.9873 -1.8391 -0.8274 24849TIP3 H231122 3.726 2.238 5.097 2.7396 1.2309 0.5851 24850TIP3 OH231123 6.530 9.457 12.256 0.1170 0.0181 -0.3793 24850TIP3 H131124 6.606 9.450 12.198 0.8493 -0.4114 0.6086 24850TIP3 H231125 6.566 9.481 12.341 -0.9820 0.9916 -0.1706 24851TIP3 OH231126 2.826 1.767 1.576 0.3030 -0.0374 0.7120 24851TIP3 H131127 2.866 1.854 1.574 0.7629 -0.1404 2.7599 24851TIP3 H231128 2.895 1.710 1.610 -0.2936 -1.0425 0.2887 24852TIP3 OH231129 3.716 6.332 12.336 0.3569 -0.0813 -0.6595 24852TIP3 H131130 3.748 6.396 12.398 0.0426 -0.2493 -0.3190 24852TIP3 H231131 3.793 6.307 12.285 0.4730 0.5948 -0.8261 24853TIP3 OH231132 11.059 9.560 11.246 0.5698 -0.1901 -0.0845 24853TIP3 H131133 11.105 9.503 11.307 2.3702 0.6882 -0.5356 24853TIP3 H231134 10.973 9.521 11.236 -0.4056 0.3665 4.1026 24854TIP3 OH231135 10.213 5.419 10.690 0.3660 0.3048 0.1174 24854TIP3 H131136 10.124 5.452 10.678 -0.2351 -1.6805 -1.2524 24854TIP3 H231137 10.218 5.397 10.783 0.1020 2.1744 0.6230 24855TIP3 OH231138 0.096 1.803 11.684 0.3682 0.5106 0.0985 24855TIP3 H131139 0.158 1.851 11.630 -1.5698 2.3385 -0.6660 24855TIP3 H231140 0.059 1.736 11.626 -1.1281 1.9531 -0.6996 24856TIP3 OH231141 10.846 0.269 11.624 -0.2387 -0.8069 0.1094 24856TIP3 H131142 10.931 0.282 11.666 -1.1580 0.5425 1.6570 24856TIP3 H231143 10.866 0.220 11.544 1.9194 -0.9557 0.6866 24857TIP3 OH231144 4.236 6.529 3.721 -0.0221 -0.0567 -0.2655 24857TIP3 H131145 4.166 6.587 3.752 -1.0918 -0.4937 -1.7125 24857TIP3 H231146 4.244 6.550 3.628 -0.4486 -2.1813 -0.8386 24858TIP3 OH231147 6.108 7.800 3.007 0.3157 -0.5052 -0.2548 24858TIP3 H131148 6.181 7.786 2.948 0.8779 -1.4418 0.6495 24858TIP3 H231149 6.127 7.747 3.084 -0.9495 -0.1902 0.3136 24859TIP3 OH231150 3.957 0.105 0.842 -0.1485 0.6484 -0.3855 24859TIP3 H131151 3.990 0.043 0.778 0.3823 0.3103 0.2032 24859TIP3 H231152 3.870 0.072 0.864 2.0315 -3.4986 4.2231 24860TIP3 OH231153 10.574 4.733 1.088 0.5594 0.2239 0.2089 24860TIP3 H131154 10.594 4.711 0.997 -2.1417 -1.1587 -0.1618 24860TIP3 H231155 10.550 4.826 1.086 1.0667 0.3435 -0.3877 24861TIP3 OH231156 9.502 7.146 0.686 -0.0183 -0.2264 0.0893 24861TIP3 H131157 9.484 7.240 0.688 -0.2268 -0.2713 0.4025 24861TIP3 H231158 9.598 7.140 0.679 -0.1245 0.0200 -2.8105 24862TIP3 OH231159 0.019 4.299 9.091 -0.2261 -0.0161 -0.0190 24862TIP3 H131160 0.053 4.218 9.052 1.2432 -0.9491 2.9610 24862TIP3 H231161 0.049 4.368 9.032 -1.4264 -1.5198 -2.5932 24863TIP3 OH231162 11.682 0.131 0.836 0.5763 -0.2808 0.4386 24863TIP3 H131163 11.751 0.171 0.783 0.3772 -0.4054 0.0787 24863TIP3 H231164 11.720 0.124 0.924 1.1163 -0.5853 0.1859 24864TIP3 OH231165 3.290 7.484 2.833 -0.0221 -0.0747 -0.3148 24864TIP3 H131166 3.247 7.494 2.918 1.2445 1.7925 0.1500 24864TIP3 H231167 3.307 7.573 2.804 -0.3592 -0.6794 -2.5240 24865TIP3 OH231168 8.589 5.387 9.089 -0.0407 0.1938 0.1257 24865TIP3 H131169 8.625 5.421 9.170 0.2301 -0.7988 0.4395 24865TIP3 H231170 8.494 5.396 9.098 -0.0206 -0.0739 0.6348 24866TIP3 OH231171 10.462 5.025 9.963 -0.5091 0.4976 0.2607 24866TIP3 H131172 10.550 4.990 9.945 0.3950 3.0803 -0.9037 24866TIP3 H231173 10.473 5.076 10.044 -1.0630 0.3706 0.4131 24867TIP3 OH231174 6.152 2.842 4.985 -0.5073 -0.0473 0.5002 24867TIP3 H131175 6.233 2.883 5.015 0.3125 -1.9893 1.1262 24867TIP3 H231176 6.100 2.914 4.948 0.7228 1.5357 1.7304 24868TIP3 OH231177 2.652 3.789 1.149 -0.3914 0.5619 0.4864 24868TIP3 H131178 2.709 3.856 1.188 -1.1528 0.7704 1.2649 24868TIP3 H231179 2.694 3.706 1.173 -1.4732 0.6172 2.8889 24869TIP3 OH231180 0.740 10.087 11.421 -0.0570 0.2751 0.1314 24869TIP3 H131181 0.734 10.173 11.380 0.9953 0.4981 0.4147 24869TIP3 H231182 0.831 10.081 11.450 0.0851 -1.2349 -0.5414 24870TIP3 OH231183 11.166 10.187 10.552 -0.3833 0.1888 -0.1325 24870TIP3 H131184 11.166 10.209 10.458 -2.9979 -0.4310 -0.3667 24870TIP3 H231185 11.073 10.175 10.573 0.3130 -2.4585 1.8836 24871TIP3 OH231186 5.755 6.908 12.511 0.2517 -0.0573 -0.3318 24871TIP3 H131187 5.665 6.903 12.476 -0.4531 -0.7778 1.4753 24871TIP3 H231188 5.802 6.961 12.447 -1.7326 1.2781 -0.7880 24872TIP3 OH231189 8.955 6.088 2.674 0.2016 -0.0339 0.0831 24872TIP3 H131190 8.990 6.087 2.763 -0.6867 0.8777 0.4636 24872TIP3 H231191 8.899 6.166 2.671 -1.9946 -1.5326 -0.4099 24873TIP3 OH231192 2.972 9.083 2.952 -0.7745 -0.0053 -0.0874 24873TIP3 H131193 2.953 9.053 3.041 0.8843 -2.0481 -0.3611 24873TIP3 H231194 3.002 9.174 2.964 -0.9368 -0.1218 1.3774 24874TIP3 OH231195 6.267 10.652 10.127 0.1696 0.4967 0.5076 24874TIP3 H131196 6.233 10.610 10.048 -0.0594 0.8536 0.4149 24874TIP3 H231197 6.258 10.746 10.110 -0.1777 0.5691 1.0852 24875TIP3 OH231198 6.007 1.300 2.324 -0.3351 -0.1021 0.2306 24875TIP3 H131199 6.036 1.273 2.237 1.1112 0.9024 0.3650 24875TIP3 H231200 5.930 1.353 2.309 -0.1671 -0.0404 -0.4342 24876TIP3 OH231201 5.318 2.018 0.251 0.2660 0.1496 0.6695 24876TIP3 H131202 5.291 1.943 0.303 0.3198 0.2828 0.8894 24876TIP3 H231203 5.413 2.023 0.264 0.3219 0.0056 0.3248 24877TIP3 OH231204 6.023 9.347 8.292 -1.0887 0.3968 -0.1866 24877TIP3 H131205 6.050 9.411 8.226 1.0194 1.4548 1.6176 24877TIP3 H231206 5.927 9.352 8.291 -1.0801 1.2289 -2.3127 24878TIP3 OH231207 5.110 3.460 0.226 0.1723 0.4731 0.2053 24878TIP3 H131208 5.151 3.406 0.158 1.7592 3.4398 -1.4485 24878TIP3 H231209 5.020 3.473 0.196 0.6612 1.1806 -1.0438 24879TIP3 OH231210 4.762 3.678 0.619 -0.0010 0.0138 -0.3950 24879TIP3 H131211 4.753 3.774 0.613 -0.8729 -0.0703 -0.5656 24879TIP3 H231212 4.855 3.662 0.606 -0.0150 0.7652 -1.5441 24880TIP3 OH231213 4.019 11.383 10.232 -0.2860 -0.2696 0.2646 24880TIP3 H131214 3.927 11.380 10.256 -0.1004 1.7374 1.4705 24880TIP3 H231215 4.061 11.427 10.306 1.3705 0.3972 -1.0253 24881TIP3 OH231216 6.015 9.978 3.042 0.3905 0.1262 0.1960 24881TIP3 H131217 5.990 9.989 2.951 -0.0139 -0.6443 0.2059 24881TIP3 H231218 6.091 9.920 3.040 -0.3284 -0.8343 0.4155 24882TIP3 OH231219 6.975 3.574 11.930 -0.0247 0.1723 -0.0483 24882TIP3 H131220 6.893 3.550 11.888 0.5306 -1.7254 -0.1663 24882TIP3 H231221 6.997 3.499 11.985 0.4037 1.6629 1.9374 24883TIP3 OH231222 10.367 3.868 1.860 0.3341 -0.8190 0.1880 24883TIP3 H131223 10.383 3.774 1.857 0.4200 -0.8463 1.0887 24883TIP3 H231224 10.430 3.901 1.923 1.2370 0.0587 -1.1247 24884TIP3 OH231225 10.393 11.585 1.605 -0.0898 0.0699 -0.1930 24884TIP3 H131226 10.355 11.618 1.686 -2.4796 0.0974 -1.2647 24884TIP3 H231227 10.365 11.493 1.601 0.1899 0.0067 -0.8810 24885TIP3 OH231228 9.216 0.124 8.900 -0.0112 -0.2941 0.3018 24885TIP3 H131229 9.235 0.034 8.874 0.0943 -0.1296 -0.1949 24885TIP3 H231230 9.145 0.116 8.964 0.5565 -0.7896 0.8874 24886TIP3 OH231231 11.053 5.160 11.272 -0.0828 -0.6798 -0.0958 24886TIP3 H131232 11.139 5.181 11.237 -0.6408 -0.8925 -1.6706 24886TIP3 H231233 10.992 5.180 11.201 -1.2481 -1.3431 0.6749 24887TIP3 OH231234 9.066 1.328 8.897 0.8358 0.6268 -0.4804 24887TIP3 H131235 9.149 1.374 8.910 0.8932 0.4938 -0.3769 24887TIP3 H231236 9.018 1.382 8.834 1.9741 -0.4970 -2.4343 24888TIP3 OH231237 4.031 5.868 9.653 -0.0666 0.0864 -0.3339 24888TIP3 H131238 3.968 5.928 9.693 0.8162 -0.5471 2.2016 24888TIP3 H231239 4.099 5.924 9.617 -1.5313 0.7331 -2.2940 24889TIP3 OH231240 9.794 9.358 2.560 -0.5202 -0.3790 0.2490 24889TIP3 H131241 9.858 9.426 2.583 -2.3061 1.1475 0.9731 24889TIP3 H231242 9.709 9.396 2.582 -1.6516 -2.7110 0.2666 24890TIP3 OH231243 5.757 0.883 12.090 -0.6278 -0.2477 -0.0437 24890TIP3 H131244 5.747 0.973 12.123 -1.4515 0.0187 -0.9891 24890TIP3 H231245 5.766 0.830 12.169 -1.1658 0.5379 0.5643 24891TIP3 OH231246 9.331 4.968 10.252 -0.0848 -0.2622 -0.7154 24891TIP3 H131247 9.412 4.952 10.300 0.3453 0.0612 -1.3183 24891TIP3 H231248 9.335 4.909 10.177 -0.9960 -1.1399 -0.1119 24892TIP3 OH231249 1.192 4.003 3.212 0.5846 0.0243 -0.6320 24892TIP3 H131250 1.227 4.047 3.135 -0.9286 -1.6295 -2.4055 24892TIP3 H231251 1.101 3.984 3.188 0.1244 -0.7082 1.5123 24893TIP3 OH231252 0.053 11.215 2.175 -0.7195 0.2730 -0.1344 24893TIP3 H131253 0.107 11.215 2.096 -1.3984 2.2963 -0.6603 24893TIP3 H231254 0.092 11.149 2.231 1.8017 1.0830 -0.8193 24894TIP3 OH231255 9.564 0.940 1.047 -0.0498 -0.1668 0.2497 24894TIP3 H131256 9.514 0.882 0.989 -0.4983 0.4006 0.0561 24894TIP3 H231257 9.550 1.027 1.011 -0.2753 0.1888 1.1675 24895TIP3 OH231258 2.590 3.333 3.866 -0.5447 0.6903 -0.4570 24895TIP3 H131259 2.615 3.245 3.894 0.8289 0.9332 -0.8485 24895TIP3 H231260 2.591 3.328 3.770 -3.8788 0.2309 -0.5714 24896TIP3 OH231261 2.730 3.897 9.262 -0.2724 0.3203 0.3898 24896TIP3 H131262 2.773 3.899 9.176 -0.1538 -0.9832 0.4079 24896TIP3 H231263 2.775 3.966 9.312 0.5579 0.2101 -0.1728 24897TIP3 OH231264 3.641 8.633 12.012 -0.0681 0.0130 -1.2795 24897TIP3 H131265 3.703 8.563 11.995 1.7956 1.1485 0.3621 24897TIP3 H231266 3.658 8.658 12.103 -1.6728 1.6209 -1.3663 24898TIP3 OH231267 5.843 11.792 2.824 -0.1691 0.6078 0.1440 24898TIP3 H131268 5.855 11.780 2.918 2.1130 1.3721 0.0082 24898TIP3 H231269 5.888 11.718 2.784 0.7098 1.4007 -0.3684 24899TIP3 OH231270 11.868 0.814 10.083 -0.3710 -0.1154 -0.0930 24899TIP3 H131271 11.813 0.774 10.017 0.1854 -0.4381 -0.3728 24899TIP3 H231272 11.957 0.811 10.046 0.0826 -1.0802 1.0133 24900TIP3 OH231273 2.420 11.471 10.204 0.4093 0.6036 -0.3430 24900TIP3 H131274 2.508 11.435 10.193 0.2360 0.4364 -1.3062 24900TIP3 H231275 2.390 11.488 10.114 0.0640 2.1330 0.0238 24901TIP3 OH231276 6.823 4.451 12.054 -0.1305 0.2494 0.1250 24901TIP3 H131277 6.734 4.453 12.089 -0.0738 -1.5741 0.4632 24901TIP3 H231278 6.874 4.404 12.121 1.2911 1.9211 0.3100 24902TIP3 OH231279 5.231 11.044 8.867 -0.3512 -0.0024 -0.0080 24902TIP3 H131280 5.256 10.966 8.816 -0.3982 -0.3690 0.5290 24902TIP3 H231281 5.279 11.036 8.949 -0.3540 0.5399 0.0501 24903TIP3 OH231282 3.371 8.423 3.781 0.0419 0.0148 0.0519 24903TIP3 H131283 3.371 8.458 3.692 2.3166 0.8725 0.3120 24903TIP3 H231284 3.300 8.469 3.825 -0.1219 0.7136 -0.9093 24904TIP3 OH231285 1.298 4.544 4.077 0.1097 -0.0216 -0.0572 24904TIP3 H131286 1.239 4.474 4.048 1.1239 -1.0243 0.2389 24904TIP3 H231287 1.298 4.606 4.004 -0.6451 -0.4208 -0.4135 24905TIP3 OH231288 3.193 4.106 10.562 0.7232 0.4027 0.2029 24905TIP3 H131289 3.282 4.078 10.544 0.7679 0.8855 -0.3615 24905TIP3 H231290 3.196 4.202 10.553 0.3394 0.5012 1.0141 24906TIP3 OH231291 11.463 5.734 4.452 -0.0764 0.6884 0.1088 24906TIP3 H131292 11.491 5.661 4.397 0.6730 1.9478 -1.2448 24906TIP3 H231293 11.543 5.765 4.494 -0.4354 0.5859 0.8984 24907TIP3 OH231294 6.031 5.525 10.966 -0.8947 -0.3243 -0.0760 24907TIP3 H131295 6.066 5.488 10.885 -0.1809 0.5049 -0.1541 24907TIP3 H231296 6.107 5.533 11.024 -0.8165 1.9632 -0.4228 24908TIP3 OH231297 9.081 9.871 12.905 -0.1965 0.0573 0.0762 24908TIP3 H131298 9.116 9.911 12.826 0.3315 -1.7517 -0.6599 24908TIP3 H231299 9.158 9.852 12.959 -0.4055 -0.2021 0.2904 24909TIP3 OH231300 7.691 6.043 12.411 0.2341 0.0808 0.5619 24909TIP3 H131301 7.712 5.978 12.344 -0.1857 0.4064 0.0995 24909TIP3 H231302 7.606 6.016 12.445 0.1338 0.2912 0.4812 24910TIP3 OH231303 2.989 10.476 0.163 0.3025 -0.0333 -0.5910 24910TIP3 H131304 2.968 10.530 0.087 1.2163 -0.0586 -0.8796 24910TIP3 H231305 3.010 10.538 0.232 1.6568 0.0143 -1.0105 24911TIP3 OH231306 10.451 2.762 3.720 0.8467 0.2627 0.8689 24911TIP3 H131307 10.460 2.692 3.785 -0.4149 0.9194 1.7912 24911TIP3 H231308 10.519 2.826 3.744 1.4779 -0.2660 0.5093 24912TIP3 OH231309 6.834 6.346 9.676 0.5156 0.0524 0.0157 24912TIP3 H131310 6.917 6.315 9.713 0.4414 -0.8664 -0.5636 24912TIP3 H231311 6.771 6.278 9.698 0.5536 -0.7360 -2.1227 24913TIP3 OH231312 10.495 7.110 3.671 -0.0414 0.1194 -0.2660 24913TIP3 H131313 10.511 7.190 3.721 0.5642 -1.4996 2.3172 24913TIP3 H231314 10.562 7.049 3.700 0.2573 -1.0398 -3.0316 24914TIP3 OH231315 3.798 0.696 1.820 -0.3281 0.1771 0.2436 24914TIP3 H131316 3.837 0.638 1.885 1.4268 -0.3157 -1.1683 24914TIP3 H231317 3.781 0.778 1.867 -0.1072 -0.5087 1.5592 24915TIP3 OH231318 8.073 7.273 2.294 -0.2711 0.5544 0.0520 24915TIP3 H131319 8.086 7.368 2.290 1.8369 0.2554 -1.5501 24915TIP3 H231320 8.097 7.241 2.207 2.0061 -1.7483 1.3918 24916TIP3 OH231321 1.392 8.169 0.490 0.0622 0.0609 -0.1289 24916TIP3 H131322 1.307 8.208 0.512 -0.8299 -2.3141 1.0236 24916TIP3 H231323 1.442 8.172 0.571 -0.5400 -2.2631 0.4041 24917TIP3 OH231324 4.800 3.682 2.937 0.3659 0.1745 -0.4159 24917TIP3 H131325 4.819 3.750 2.872 -0.2550 1.1009 0.3338 24917TIP3 H231326 4.866 3.696 3.006 0.1987 0.0602 -0.2320 24918TIP3 OH231327 2.916 5.982 9.479 0.3672 -0.1422 -0.1995 24918TIP3 H131328 2.896 5.898 9.520 -0.4961 -0.5156 -1.3306 24918TIP3 H231329 2.992 6.015 9.527 -0.5914 -0.5317 1.6912 24919TIP3 OH231330 5.851 2.977 2.685 -0.0634 0.4518 -0.5508 24919TIP3 H131331 5.825 2.909 2.621 0.1203 -0.6980 0.5537 24919TIP3 H231332 5.793 3.050 2.666 -0.7193 -0.2491 -1.3720 24920TIP3 OH231333 9.081 2.966 9.820 -0.0840 -0.4509 -0.4553 24920TIP3 H131334 9.077 3.011 9.905 -2.9935 1.4824 -1.4762 24920TIP3 H231335 9.156 3.006 9.776 -0.8059 1.3263 -0.1703 24921TIP3 OH231336 5.917 1.121 1.226 0.2197 0.3320 0.2332 24921TIP3 H131337 5.956 1.084 1.147 0.5696 -1.2452 1.1194 24921TIP3 H231338 5.966 1.083 1.298 -1.7237 -0.2586 1.3208 24922TIP3 OH231339 3.124 8.009 11.052 0.3069 -0.0190 0.4402 24922TIP3 H131340 3.031 8.023 11.072 -0.2842 -0.5745 -1.6955 24922TIP3 H231341 3.160 8.097 11.045 0.0793 0.2007 1.7376 24923TIP3 OH231342 9.177 3.592 9.302 -0.1079 -0.0619 -0.0142 24923TIP3 H131343 9.122 3.667 9.324 2.2218 0.9455 2.9953 24923TIP3 H231344 9.255 3.631 9.261 0.1866 -1.0701 -0.4549 24924TIP3 OH231345 6.984 1.428 12.356 0.4317 -0.3919 0.1394 24924TIP3 H131346 6.926 1.369 12.404 0.6211 0.8809 1.9943 24924TIP3 H231347 6.926 1.490 12.313 0.3555 -0.0251 0.7706 24925TIP3 OH231348 0.369 9.099 2.602 -0.2430 0.4660 0.1507 24925TIP3 H131349 0.340 9.187 2.580 0.8727 0.6212 -0.7965 24925TIP3 H231350 0.402 9.063 2.519 0.6284 -0.3174 0.8170 24926TIP3 OH231351 9.200 7.929 2.855 0.3436 -0.1145 -0.2647 24926TIP3 H131352 9.214 7.935 2.761 0.6528 -0.2275 -0.2257 24926TIP3 H231353 9.244 8.005 2.891 -2.1148 1.5252 -0.4471 24927TIP3 OH231354 1.367 4.886 0.949 0.2808 0.4991 -0.1639 24927TIP3 H131355 1.357 4.870 0.855 -0.0654 0.8351 -0.1860 24927TIP3 H231356 1.282 4.919 0.977 -0.7018 -2.6249 0.9250 24928TIP3 OH231357 7.079 3.974 10.260 -0.3069 -0.5033 -0.3104 24928TIP3 H131358 7.149 4.025 10.302 -0.7996 0.0370 -0.1232 24928TIP3 H231359 7.058 4.024 10.181 0.8867 -1.7236 -1.4490 24929TIP3 OH231360 8.981 2.927 0.791 0.2191 -0.1840 0.0331 24929TIP3 H131361 8.938 2.918 0.876 0.2017 -1.0084 -0.0544 24929TIP3 H231362 8.917 2.891 0.729 1.1217 -1.6784 -0.0746 24930TIP3 OH231363 1.805 8.920 12.909 0.0141 -0.5109 0.4475 24930TIP3 H131364 1.841 8.976 12.841 -0.0112 -0.0409 0.8173 24930TIP3 H231365 1.805 8.974 12.988 0.5283 -1.2121 0.9454 24931TIP3 OH231366 10.326 9.854 7.733 -0.0517 0.1719 0.1978 24931TIP3 H131367 10.253 9.829 7.790 -0.8025 -1.6362 -1.4222 24931TIP3 H231368 10.388 9.782 7.741 0.3545 0.4511 -0.3885 24932TIP3 OH231369 2.784 6.598 11.388 0.3232 -0.4260 0.0403 24932TIP3 H131370 2.699 6.573 11.425 0.9955 -1.7784 0.7641 24932TIP3 H231371 2.845 6.533 11.423 1.7054 0.6572 -0.2824 24933TIP3 OH231372 8.403 11.667 10.742 -0.1692 0.2972 0.4280 24933TIP3 H131373 8.354 11.722 10.803 -2.3103 -1.8611 0.7809 24933TIP3 H231374 8.368 11.579 10.755 1.1433 -0.6998 -2.0949 24934TIP3 OH231375 6.902 0.706 9.474 0.1052 0.0389 -0.1379 24934TIP3 H131376 6.873 0.677 9.387 -1.6336 -0.3009 0.5167 24934TIP3 H231377 6.946 0.630 9.511 1.2181 0.3146 -0.8654 24935TIP3 OH231378 10.214 10.453 9.927 -0.4014 -0.1158 0.3475 24935TIP3 H131379 10.174 10.416 9.849 -1.0160 0.5859 0.3203 24935TIP3 H231380 10.231 10.544 9.904 -1.1057 0.2436 1.2168 24936TIP3 OH231381 0.945 3.836 2.207 -0.3240 0.2175 0.2056 24936TIP3 H131382 0.874 3.787 2.247 1.7225 -1.6784 1.7198 24936TIP3 H231383 0.974 3.898 2.274 -0.9791 1.5350 -0.6728 24937TIP3 OH231384 2.285 4.034 9.705 -0.0156 -0.1098 -0.3019 24937TIP3 H131385 2.276 4.053 9.799 -1.2497 -0.2110 -0.3737 24937TIP3 H231386 2.347 4.099 9.673 0.2292 0.0877 0.5428 24938TIP3 OH231387 10.537 8.543 0.302 0.3462 -0.5027 -0.5063 24938TIP3 H131388 10.604 8.557 0.235 0.1721 1.0113 -0.3992 24938TIP3 H231389 10.478 8.479 0.263 0.8175 -0.4239 -1.3839 24939TIP3 OH231390 1.436 4.676 11.447 -0.3042 -0.2113 -0.2003 24939TIP3 H131391 1.498 4.605 11.463 1.2229 1.0348 -0.3258 24939TIP3 H231392 1.406 4.661 11.358 0.2163 -0.5599 -0.3247 24940TIP3 OH231393 1.118 6.502 10.706 0.1070 0.2249 -0.0466 24940TIP3 H131394 1.205 6.507 10.747 -0.2905 -1.3159 1.0743 24940TIP3 H231395 1.090 6.593 10.697 1.5675 0.7237 0.1563 24941TIP3 OH231396 8.486 10.999 1.863 -0.2217 0.1846 -0.1706 24941TIP3 H131397 8.445 10.946 1.795 -0.7549 -0.1508 0.4109 24941TIP3 H231398 8.580 10.986 1.849 -0.3247 0.0478 -0.7835 24942TIP3 OH231399 4.516 -0.010 1.414 -0.9601 -0.1837 0.0772 24942TIP3 H131400 4.473 0.075 1.424 0.5827 0.7625 -0.8797 24942TIP3 H231401 4.540 -0.035 1.503 -2.5493 -0.2541 0.5146 24943TIP3 OH231402 0.474 5.663 4.332 0.1730 0.3831 0.2648 24943TIP3 H131403 0.488 5.753 4.303 0.6650 -0.3540 -1.9996 24943TIP3 H231404 0.561 5.631 4.355 0.2646 0.0120 -0.5441 24944TIP3 OH231405 11.821 11.541 0.275 0.2514 -0.0552 0.4814 24944TIP3 H131406 11.781 11.539 0.189 -0.4048 -1.2479 0.7989 24944TIP3 H231407 11.828 11.449 0.301 2.3568 0.1429 0.8310 24945TIP3 OH231408 5.934 2.430 8.683 0.1023 -0.0039 0.2119 24945TIP3 H131409 6.002 2.400 8.622 -0.9481 -1.5004 -0.2956 24945TIP3 H231410 5.926 2.358 8.745 -0.0234 0.7948 1.1384 24946TIP3 OH231411 8.944 11.655 9.785 0.5497 -0.1069 0.1324 24946TIP3 H131412 8.859 11.676 9.747 0.7556 -0.0398 -0.2986 24946TIP3 H231413 8.924 11.591 9.854 -0.1345 1.8135 1.7945 24947TIP3 OH231414 8.803 9.756 11.275 0.4500 0.2366 -0.0153 24947TIP3 H131415 8.875 9.819 11.277 0.5757 0.2531 -2.6672 24947TIP3 H231416 8.846 9.670 11.275 0.3914 0.2056 0.2126 24948TIP3 OH231417 6.523 7.219 8.950 0.2873 0.3246 -0.0052 24948TIP3 H131418 6.472 7.268 8.886 -0.9906 -0.1562 0.6152 24948TIP3 H231419 6.588 7.281 8.982 0.0052 0.9956 -0.7155 24949TIP3 OH231420 2.518 8.952 10.257 0.6293 -0.4089 -0.3920 24949TIP3 H131421 2.506 9.032 10.308 1.6054 -0.4768 -0.0360 24949TIP3 H231422 2.547 8.887 10.321 -0.1076 -1.0399 -0.6887 24950TIP3 OH231423 5.789 0.933 2.406 -0.0171 0.4608 0.3715 24950TIP3 H131424 5.826 1.004 2.459 -0.6124 0.5113 0.7271 24950TIP3 H231425 5.736 0.977 2.340 -0.9532 0.3405 1.0212 24951TIP3 OH231426 6.113 9.276 12.143 0.2090 -0.1416 0.2756 24951TIP3 H131427 6.080 9.231 12.220 0.2013 -1.2798 -0.3675 24951TIP3 H231428 6.057 9.246 12.071 1.1976 -0.3499 -0.4343 24952TIP3 OH231429 5.438 2.771 2.708 -0.3517 0.2623 -0.3234 24952TIP3 H131430 5.502 2.700 2.713 0.1235 0.7585 0.7280 24952TIP3 H231431 5.445 2.816 2.792 -0.7846 1.4479 -0.9101 24953TIP3 OH231432 8.531 5.389 1.007 -0.3149 -0.0089 -0.3377 24953TIP3 H131433 8.626 5.377 0.998 -0.4871 -0.7375 -1.4467 24953TIP3 H231434 8.506 5.333 1.080 -0.0095 -0.5240 -0.6219 24954TIP3 OH231435 2.332 1.422 0.836 -0.2348 -0.2151 -0.0504 24954TIP3 H131436 2.258 1.361 0.830 -2.6927 2.4847 0.0070 24954TIP3 H231437 2.371 1.404 0.921 0.4563 -2.9617 -0.8513 24955TIP3 OH231438 11.058 10.434 9.632 -0.1457 -0.0451 -0.1204 24955TIP3 H131439 11.030 10.500 9.696 -0.3507 -0.0664 -0.1862 24955TIP3 H231440 11.061 10.352 9.681 -1.9156 -0.3839 -0.4860 24956TIP3 OH231441 2.279 5.379 11.185 -0.2283 0.8516 -0.4256 24956TIP3 H131442 2.205 5.368 11.125 -0.8885 0.7272 0.3922 24956TIP3 H231443 2.275 5.302 11.242 2.0880 -0.5318 -1.9733 24957TIP3 OH231444 7.672 4.594 9.929 0.7228 -0.0359 -0.1560 24957TIP3 H131445 7.731 4.579 9.855 -0.2372 1.6540 -1.3028 24957TIP3 H231446 7.667 4.689 9.937 -0.9986 -0.1662 0.6233 24958TIP3 OH231447 5.719 10.647 12.910 0.1427 -0.0033 -0.2589 24958TIP3 H131448 5.760 10.709 12.850 -0.8754 0.5906 -0.3802 24958TIP3 H231449 5.676 10.702 12.976 1.3886 -0.6492 1.1488 24959TIP3 OH231450 5.005 9.923 10.089 0.5249 0.2314 0.0545 24959TIP3 H131451 4.997 10.010 10.127 2.6184 0.3989 0.2343 24959TIP3 H231452 5.029 9.938 9.998 1.0661 -0.1365 0.1287 24960TIP3 OH231453 2.921 3.412 9.260 -0.4118 0.3767 -0.0617 24960TIP3 H131454 2.987 3.473 9.296 -0.3506 0.2804 -0.0106 24960TIP3 H231455 2.912 3.439 9.169 -1.7078 1.6291 0.3943 24961TIP3 OH231456 3.196 9.369 10.623 -0.3241 0.0999 -1.0832 24961TIP3 H131457 3.207 9.451 10.574 -0.3969 -0.1142 -1.4591 24961TIP3 H231458 3.156 9.397 10.706 -0.5016 0.4302 -1.2735 24962TIP3 OH231459 0.922 2.482 3.777 0.0263 -0.4782 0.1031 24962TIP3 H131460 0.969 2.535 3.841 -0.3980 1.8623 -1.4312 24962TIP3 H231461 0.917 2.536 3.698 -0.8295 -2.6318 -1.4515 24963TIP3 OH231462 5.066 11.432 4.938 -0.4147 0.0317 0.4881 24963TIP3 H131463 5.157 11.429 4.907 -1.0819 -0.6640 -1.5295 24963TIP3 H231464 5.039 11.523 4.922 -0.3224 0.0307 0.3189 24964TIP3 OH231465 11.257 7.320 8.757 -0.0600 0.1032 0.2241 24964TIP3 H131466 11.306 7.238 8.765 -0.2871 0.0496 1.1892 24964TIP3 H231467 11.308 7.382 8.810 0.0967 0.5799 -0.4833 24965TIP3 OH231468 3.519 11.467 10.102 -0.2870 0.1551 -0.4476 24965TIP3 H131469 3.435 11.507 10.081 -1.3865 -1.3579 0.7587 24965TIP3 H231470 3.574 11.538 10.134 -1.6421 0.9341 0.1927 24966TIP3 OH231471 6.326 4.330 4.922 0.3184 0.0724 -0.0598 24966TIP3 H131472 6.236 4.328 4.890 0.3189 -0.6108 -0.0450 24966TIP3 H231473 6.367 4.253 4.882 0.8211 0.2335 0.1375 24967TIP3 OH231474 11.435 6.888 4.544 0.1365 0.3159 0.1140 24967TIP3 H131475 11.399 6.968 4.505 1.9571 1.6798 1.0887 24967TIP3 H231476 11.371 6.864 4.612 -0.1525 1.3045 0.2106 24968TIP3 OH231477 7.513 9.946 8.844 -0.0128 -0.4162 0.0608 24968TIP3 H131478 7.589 9.993 8.877 0.1751 -0.4301 -0.3494 24968TIP3 H231479 7.548 9.878 8.787 -0.3748 0.7352 -1.6210 24969TIP3 OH231480 11.259 0.499 0.911 0.1345 0.0749 -0.2236 24969TIP3 H131481 11.206 0.494 0.832 -0.9596 -2.8614 0.5705 24969TIP3 H231482 11.349 0.498 0.880 -0.2735 -1.2890 -1.4797 24970TIP3 OH231483 2.901 4.068 11.554 0.6554 -0.1715 0.5179 24970TIP3 H131484 2.936 3.989 11.512 -2.0620 -1.3180 0.1878 24970TIP3 H231485 2.818 4.083 11.509 -0.3571 1.0674 2.6915 24971TIP3 OH231486 11.043 2.782 8.782 0.7577 -0.4332 -0.1088 24971TIP3 H131487 11.036 2.711 8.847 2.4141 -0.8177 -0.3056 24971TIP3 H231488 11.063 2.860 8.833 0.7788 -0.4843 -0.0386 24972TIP3 OH231489 1.766 3.954 12.073 0.0855 -0.2884 0.2258 24972TIP3 H131490 1.786 4.047 12.088 2.9658 -0.5159 -1.3519 24972TIP3 H231491 1.766 3.915 12.161 3.5571 0.5170 0.7534 24973TIP3 OH231492 4.602 4.777 2.013 0.4652 -0.3874 0.2296 24973TIP3 H131493 4.614 4.847 1.949 -0.1205 -0.4840 0.0093 24973TIP3 H231494 4.629 4.816 2.096 0.4884 -0.0161 0.0504 24974TIP3 OH231495 6.684 11.433 2.620 0.0137 -0.1088 -0.2151 24974TIP3 H131496 6.690 11.518 2.574 -0.3936 -0.5553 -1.1164 24974TIP3 H231497 6.600 11.436 2.665 0.4497 0.3637 0.6026 24975TIP3 OH231498 9.300 4.512 3.802 0.4652 0.0923 0.3273 24975TIP3 H131499 9.212 4.546 3.819 0.2431 0.4427 -1.3120 24975TIP3 H231500 9.359 4.579 3.838 0.1779 -1.1663 3.4631 24976TIP3 OH231501 2.608 7.078 3.793 -0.0021 -0.4173 -0.0662 24976TIP3 H131502 2.547 7.006 3.777 -0.2820 -0.0777 -0.5580 24976TIP3 H231503 2.693 7.036 3.801 -0.2487 -0.8605 0.2437 24977TIP3 OH231504 2.331 7.727 0.726 0.4019 -0.3366 -0.5406 24977TIP3 H131505 2.373 7.659 0.672 -1.3171 0.8752 -3.7143 24977TIP3 H231506 2.249 7.746 0.680 -0.2063 2.3755 1.4239 24978TIP3 OH231507 9.740 9.899 9.816 -0.1902 -0.5543 0.0337 24978TIP3 H131508 9.650 9.874 9.797 0.0576 -1.8841 0.4904 24978TIP3 H231509 9.784 9.817 9.838 1.3393 -0.0534 -0.9407 24979TIP3 OH231510 5.219 4.553 9.824 -0.6327 0.1264 0.5051 24979TIP3 H131511 5.183 4.627 9.775 -1.5004 0.7093 1.9407 24979TIP3 H231512 5.304 4.584 9.855 -0.5224 0.1260 0.2007 24980TIP3 OH231513 11.568 4.542 9.133 -0.0525 -0.4140 0.0509 24980TIP3 H131514 11.512 4.594 9.075 -0.9779 -0.4347 0.9149 24980TIP3 H231515 11.611 4.607 9.189 1.0337 -0.3733 -0.7816 24981TIP3 OH231516 5.747 6.671 0.206 0.2126 0.1983 0.3419 24981TIP3 H131517 5.794 6.610 0.148 0.9062 -0.6283 1.7090 24981TIP3 H231518 5.768 6.758 0.172 1.0322 -0.2451 -0.3326 24982TIP3 OH231519 3.665 1.632 1.488 0.4245 -0.5918 0.2604 24982TIP3 H131520 3.614 1.650 1.409 -0.9942 -1.3927 0.9741 24982TIP3 H231521 3.692 1.541 1.480 3.4602 0.2689 -1.0072 24983TIP3 OH231522 9.862 9.953 3.601 0.0826 0.3809 0.1065 24983TIP3 H131523 9.888 9.945 3.693 2.2082 1.2773 -0.3553 24983TIP3 H231524 9.848 10.047 3.588 0.0588 0.2894 -0.5573 24984TIP3 OH231525 10.550 4.057 12.146 -0.0358 0.7593 0.0625 24984TIP3 H131526 10.515 4.036 12.060 0.4042 0.8382 -0.1388 24984TIP3 H231527 10.644 4.037 12.140 0.0786 1.1708 0.3875 24985TIP3 OH231528 10.579 1.959 11.632 0.2520 -0.3995 0.3810 24985TIP3 H131529 10.509 1.943 11.694 -0.2983 0.2350 -0.0550 24985TIP3 H231530 10.612 1.872 11.609 -0.5231 -0.7137 0.4417 24986TIP3 OH231531 0.737 0.939 1.740 0.3528 0.5119 -0.5514 24986TIP3 H131532 0.821 0.980 1.760 0.9509 -0.7737 -0.3624 24986TIP3 H231533 0.709 0.899 1.822 -0.6012 1.1821 -0.5381 24987TIP3 OH231534 1.352 0.180 2.385 0.7565 -0.2056 0.0803 24987TIP3 H131535 1.316 0.096 2.357 1.0807 -0.0151 -0.9493 24987TIP3 H231536 1.437 0.185 2.343 2.1003 -0.7071 2.5808 24988TIP3 OH231537 2.324 3.466 3.875 -0.9050 -0.5985 -0.1196 24988TIP3 H131538 2.413 3.431 3.874 -0.7213 -0.1336 -0.4144 24988TIP3 H231539 2.287 3.435 3.957 0.1782 0.7987 0.9446 24989TIP3 OH231540 10.466 10.614 10.744 0.3693 -0.4226 0.0580 24989TIP3 H131541 10.472 10.559 10.822 1.0086 0.1428 0.4115 24989TIP3 H231542 10.504 10.561 10.674 -1.3417 -1.4363 -0.1672 24990TIP3 OH231543 11.662 8.261 0.715 -0.6607 -0.8177 -0.0828 24990TIP3 H131544 11.716 8.338 0.699 -1.7415 0.0802 0.4066 24990TIP3 H231545 11.658 8.254 0.811 -0.8652 -1.2665 -0.1208 24991TIP3 OH231546 0.032 9.732 10.296 -0.1548 0.8545 0.3432 24991TIP3 H131547 -0.033 9.748 10.365 -0.2296 0.1449 0.4530 24991TIP3 H231548 0.104 9.791 10.317 -0.5339 1.2545 0.5414 24992TIP3 OH231549 7.959 10.842 12.228 -0.1999 -0.2595 -0.6500 24992TIP3 H131550 7.960 10.846 12.132 0.7052 0.7726 -0.6164 24992TIP3 H231551 8.035 10.788 12.250 1.3928 1.9123 -0.4735 24993TIP3 OH231552 2.490 1.806 1.174 0.2764 0.2247 -0.3641 24993TIP3 H131553 2.571 1.758 1.195 1.3030 1.9789 -0.0881 24993TIP3 H231554 2.421 1.754 1.215 1.2340 -1.3409 -0.6146 24994TIP3 OH231555 2.820 10.791 0.111 -0.0491 0.1196 0.5289 24994TIP3 H131556 2.854 10.808 0.023 -0.6026 0.8086 0.4368 24994TIP3 H231557 2.726 10.808 0.104 -0.2667 -0.8120 1.0096 24995TIP3 OH231558 2.550 3.298 11.437 0.7906 -0.1285 0.1691 24995TIP3 H131559 2.523 3.352 11.363 0.4046 -0.8326 -0.2117 24995TIP3 H231560 2.642 3.318 11.450 1.4551 -1.5852 -1.8935 24996TIP3 OH231561 5.495 11.375 9.374 0.0106 -0.1099 -0.0034 24996TIP3 H131562 5.431 11.321 9.328 -0.8332 0.5442 0.3775 24996TIP3 H231563 5.500 11.338 9.462 1.2347 -1.0368 -0.4406 24997TIP3 OH231564 10.160 11.372 4.116 0.4801 0.3865 0.7187 24997TIP3 H131565 10.108 11.346 4.193 1.0893 0.5099 1.1785 24997TIP3 H231566 10.106 11.437 4.071 0.0902 0.2649 1.0047 24998TIP3 OH231567 8.065 7.602 9.789 -0.0062 0.2746 0.1956 24998TIP3 H131568 8.060 7.680 9.845 -0.1349 0.7875 -0.5045 24998TIP3 H231569 8.112 7.538 9.841 0.2874 0.8976 0.7165 24999TIP3 OH231570 5.846 5.330 2.260 -0.2688 -0.2556 -0.1459 24999TIP3 H131571 5.855 5.248 2.211 -0.5134 -0.8971 0.8451 24999TIP3 H231572 5.772 5.374 2.219 -0.9601 -1.1368 0.1158 25000TIP3 OH231573 8.534 9.739 3.781 0.1993 0.0274 0.7153 25000TIP3 H131574 8.550 9.723 3.874 0.0124 -1.8224 0.4676 25000TIP3 H231575 8.440 9.726 3.771 0.5773 -2.7490 -0.1826 25001TIP3 OH231576 11.736 3.824 1.677 -0.3413 0.1045 0.1267 25001TIP3 H131577 11.774 3.911 1.688 -0.9469 0.1828 2.1243 25001TIP3 H231578 11.657 3.838 1.625 -0.1454 0.6622 -0.0267 25002TIP3 OH231579 8.223 8.833 2.021 -0.0742 0.1576 0.2494 25002TIP3 H131580 8.214 8.874 2.107 -1.2255 -0.1681 0.2999 25002TIP3 H231581 8.171 8.887 1.962 -0.7968 -0.6493 0.1239 25003TIP3 OH231582 1.900 7.398 11.402 -0.2792 0.4174 -0.4362 25003TIP3 H131583 1.972 7.446 11.361 0.0162 -0.8670 -1.4608 25003TIP3 H231584 1.864 7.460 11.466 1.2213 1.3571 -0.4493 25004TIP3 OH231585 0.799 0.837 11.326 0.4208 -0.1497 0.0497 25004TIP3 H131586 0.774 0.755 11.369 0.7883 -0.5406 -0.4678 25004TIP3 H231587 0.717 0.871 11.290 0.1268 0.1277 0.9504 25005TIP3 OH231588 9.099 6.850 12.338 -0.1199 -0.6029 0.3373 25005TIP3 H131589 9.045 6.843 12.259 -1.0049 1.1328 0.7498 25005TIP3 H231590 9.173 6.905 12.312 -0.6197 0.3031 0.8089 25006TIP3 OH231591 8.263 4.455 4.064 -0.1808 -0.8713 0.6477 25006TIP3 H131592 8.219 4.423 4.143 -0.6975 -2.1314 -0.1362 25006TIP3 H231593 8.291 4.376 4.018 -0.5710 -0.1789 -0.8205 25007TIP3 OH231594 10.979 5.170 2.279 -0.0096 0.0368 -0.1098 25007TIP3 H131595 10.903 5.118 2.305 -0.7743 -0.3551 -2.7717 25007TIP3 H231596 10.942 5.244 2.230 1.2711 0.6578 -0.1832 25008TIP3 OH231597 5.135 10.622 4.450 -0.2079 -0.0982 -0.1854 25008TIP3 H131598 5.084 10.589 4.523 0.0046 0.5168 0.2477 25008TIP3 H231599 5.206 10.672 4.491 0.9649 -1.2219 -0.7442 25009TIP3 OH231600 5.000 6.808 2.917 0.3557 0.3173 0.0280 25009TIP3 H131601 4.961 6.727 2.951 0.1345 2.0472 4.4721 25009TIP3 H231602 4.925 6.865 2.901 0.6182 0.2686 -1.6039 25010TIP3 OH231603 2.625 5.908 9.946 0.1389 -0.2653 -0.4498 25010TIP3 H131604 2.652 5.906 9.854 0.0509 1.6210 -0.5568 25010TIP3 H231605 2.542 5.955 9.947 1.1314 1.5683 0.7825 25011TIP3 OH231606 3.169 8.443 1.078 0.3741 0.3002 -0.1876 25011TIP3 H131607 3.233 8.372 1.087 0.0229 -0.1751 -1.2765 25011TIP3 H231608 3.221 8.523 1.072 0.8711 -0.0695 -0.9329 25012TIP3 OH231609 6.280 0.090 12.043 -0.0495 -0.2672 -0.2673 25012TIP3 H131610 6.203 0.034 12.040 -1.2532 1.3555 -1.4196 25012TIP3 H231611 6.260 0.161 11.982 2.7175 -0.2379 -1.2775 25013TIP3 OH231612 10.491 9.601 7.776 0.1662 -0.0715 0.2870 25013TIP3 H131613 10.527 9.541 7.841 -0.1097 -0.3924 0.1500 25013TIP3 H231614 10.533 9.576 7.694 1.4339 1.1273 0.5345 25014TIP3 OH231615 5.467 3.890 12.524 -0.3195 -0.0807 -0.3247 25014TIP3 H131616 5.458 3.879 12.430 -1.1175 -1.3128 -0.1273 25014TIP3 H231617 5.456 3.802 12.560 1.1935 0.1765 0.8473 25015TIP3 OH231618 4.089 10.428 0.659 0.1183 -0.2045 -0.4895 25015TIP3 H131619 4.063 10.350 0.708 2.8464 -1.8061 -1.3731 25015TIP3 H231620 4.134 10.482 0.724 1.2685 -1.0204 -0.5831 25016TIP3 OH231621 8.937 2.546 8.757 -0.2622 -0.6075 0.2631 25016TIP3 H131622 8.950 2.498 8.675 0.2458 -2.5599 1.4166 25016TIP3 H231623 8.919 2.478 8.822 -0.6246 0.8815 1.7848 25017TIP3 OH231624 4.406 5.285 9.512 -0.5216 0.2156 -0.2473 25017TIP3 H131625 4.321 5.305 9.473 -0.3786 2.4404 0.4689 25017TIP3 H231626 4.409 5.189 9.515 -2.2817 0.0563 -1.7868 25018TIP3 OH231627 3.290 4.310 11.846 -0.1239 -0.0842 -0.0768 25018TIP3 H131628 3.221 4.358 11.892 -0.3891 -0.9135 0.4097 25018TIP3 H231629 3.370 4.329 11.896 -0.2961 -0.4551 0.3422 25019TIP3 OH231630 1.947 6.931 1.226 -0.1387 -0.0285 -0.3711 25019TIP3 H131631 1.878 6.927 1.292 0.1221 1.7667 0.0737 25019TIP3 H231632 1.937 6.850 1.175 -1.0598 -0.9225 1.1465 25020TIP3 OH231633 2.869 11.322 0.383 -0.3377 0.7075 -0.2598 25020TIP3 H131634 2.887 11.367 0.301 1.9848 -0.4115 -0.4502 25020TIP3 H231635 2.945 11.341 0.438 -0.4634 -0.9515 0.5511 25021TIP3 OH231636 10.398 11.350 10.801 -0.5537 -0.4654 -0.6323 25021TIP3 H131637 10.491 11.331 10.818 -0.7659 -1.0693 -0.1056 25021TIP3 H231638 10.375 11.294 10.727 -0.7068 -0.9262 -0.2397 25022TIP3 OH231639 9.748 4.277 1.083 0.1646 -0.6060 0.2925 25022TIP3 H131640 9.681 4.334 1.045 -0.1963 -0.8991 0.4843 25022TIP3 H231641 9.831 4.314 1.051 0.1096 1.4442 2.2836 25023TIP3 OH231642 3.701 1.044 2.457 -0.1594 -0.2320 0.0108 25023TIP3 H131643 3.711 1.013 2.367 -0.9064 -2.0575 0.5111 25023TIP3 H231644 3.791 1.049 2.490 0.1017 0.1623 -0.7113 25024TIP3 OH231645 7.243 0.520 11.123 0.2455 -0.2741 0.1742 25024TIP3 H131646 7.261 0.427 11.135 -0.4020 -0.4502 -0.2118 25024TIP3 H231647 7.329 0.562 11.131 0.8628 -1.1051 -1.6390 25025TIP3 OH231648 7.090 7.108 9.389 -0.4132 -0.1723 -0.4289 25025TIP3 H131649 7.139 7.097 9.307 -0.2657 -1.2631 -0.2108 25025TIP3 H231650 7.146 7.067 9.455 -0.0065 1.6947 0.4239 25026TIP3 OH231651 8.575 1.187 11.677 -0.4281 -0.2273 0.1529 25026TIP3 H131652 8.618 1.102 11.676 0.5953 0.2275 1.9263 25026TIP3 H231653 8.591 1.223 11.590 -0.4399 -1.6184 -0.4465 25027TIP3 OH231654 7.314 5.365 3.370 -0.3871 0.2743 -0.1474 25027TIP3 H131655 7.297 5.322 3.286 0.6918 -0.6407 0.0814 25027TIP3 H231656 7.399 5.332 3.397 -0.2897 1.2894 0.8637 25028TIP3 OH231657 8.881 8.820 12.602 -0.1872 1.1186 -0.4161 25028TIP3 H131658 8.853 8.805 12.511 -3.5114 0.9179 0.4998 25028TIP3 H231659 8.976 8.825 12.597 -0.0148 -1.7271 -3.4758 25029TIP3 OH231660 4.453 6.010 10.518 -0.1660 -1.0098 0.3283 25029TIP3 H131661 4.440 6.063 10.440 1.1582 -1.1316 -0.0120 25029TIP3 H231662 4.410 5.927 10.499 0.7638 -1.3023 -0.6025 25030TIP3 OH231663 11.462 11.735 10.726 0.0169 0.2374 0.2426 25030TIP3 H131664 11.498 11.673 10.790 1.0503 -0.3327 -0.8625 25030TIP3 H231665 11.494 11.820 10.755 -0.4503 0.1366 1.1072 25031TIP3 OH231666 10.313 1.266 8.718 -0.1417 0.0957 -0.3159 25031TIP3 H131667 10.279 1.177 8.718 0.4607 -0.1691 1.3832 25031TIP3 H231668 10.332 1.284 8.626 -1.1420 -1.1786 -0.7992 25032TIP3 OH231669 0.969 4.417 11.090 0.6431 0.1770 -0.1870 25032TIP3 H131670 0.986 4.469 11.168 0.5088 -0.2473 0.1275 25032TIP3 H231671 0.880 4.384 11.102 1.0712 -0.9409 0.0992 25033TIP3 OH231672 10.471 3.736 1.380 -0.1802 0.5906 0.3154 25033TIP3 H131673 10.530 3.667 1.351 -0.7303 0.6954 -1.1279 25033TIP3 H231674 10.528 3.802 1.420 0.4360 -0.2589 0.8577 25034TIP3 OH231675 6.661 10.338 12.850 0.3184 -0.0395 0.6154 25034TIP3 H131676 6.655 10.243 12.839 1.0190 0.0011 -0.2329 25034TIP3 H231677 6.701 10.350 12.936 0.3615 -0.5158 0.6622 25035TIP3 OH231678 5.026 3.129 1.777 -0.0745 -0.2596 -0.0576 25035TIP3 H131679 5.068 3.043 1.783 -0.9890 -0.7159 -0.0380 25035TIP3 H231680 5.026 3.149 1.684 -2.4395 -1.6258 -0.4201 25036TIP3 OH231681 7.168 1.382 3.135 -0.3375 0.1737 0.3341 25036TIP3 H131682 7.091 1.340 3.096 -1.6461 0.6117 2.3080 25036TIP3 H231683 7.132 1.441 3.201 1.6489 1.5878 0.2306 25037TIP3 OH231684 10.205 0.785 2.242 0.5873 -0.1823 0.1790 25037TIP3 H131685 10.264 0.744 2.179 0.4521 0.4050 -0.3366 25037TIP3 H231686 10.250 0.865 2.269 -0.9120 1.4971 -1.9560 25038TIP3 OH231687 9.815 2.213 0.870 -0.1125 -0.1751 -0.8204 25038TIP3 H131688 9.815 2.202 0.775 -0.4277 -1.0374 -0.7283 25038TIP3 H231689 9.746 2.277 0.886 0.7567 0.8963 -1.2598 25039TIP3 OH231690 6.170 4.907 0.608 0.1922 0.7205 0.3247 25039TIP3 H131691 6.121 4.957 0.542 0.6165 -0.4168 -0.8938 25039TIP3 H231692 6.254 4.953 0.615 0.6590 0.1285 -0.9365 25040TIP3 OH231693 10.221 0.860 11.128 0.3414 0.5809 0.4513 25040TIP3 H131694 10.219 0.939 11.074 0.6393 0.7935 0.7536 25040TIP3 H231695 10.301 0.868 11.180 0.7536 -0.2537 -0.0260 25041TIP3 OH231696 10.464 6.923 11.467 0.8241 -0.3126 -0.2890 25041TIP3 H131697 10.381 6.893 11.503 0.7326 1.0635 0.6701 25041TIP3 H231698 10.450 6.923 11.372 -0.6989 1.0568 -0.1023 25042TIP3 OH231699 10.045 9.134 10.688 -0.9327 -0.3398 -0.1247 25042TIP3 H131700 9.977 9.137 10.755 -0.6158 0.8084 0.1656 25042TIP3 H231701 10.119 9.091 10.732 -0.8815 -0.0082 0.1160 25043TIP3 OH231702 4.556 8.476 11.626 -0.0450 0.2563 0.4951 25043TIP3 H131703 4.628 8.415 11.634 -0.0658 0.4103 2.1972 25043TIP3 H231704 4.593 8.561 11.651 -0.6199 0.4756 0.6188 25044TIP3 OH231705 4.361 9.947 3.968 -0.0933 0.2876 -0.0857 25044TIP3 H131706 4.405 9.955 4.052 -1.1423 -0.1226 0.5273 25044TIP3 H231707 4.328 9.857 3.966 -1.8030 0.8611 -0.0144 25045TIP3 OH231708 8.026 1.848 1.024 0.0536 0.2560 -0.5861 25045TIP3 H131709 8.055 1.931 1.061 2.1307 -0.6602 0.0382 25045TIP3 H231710 8.060 1.848 0.935 -0.4237 0.2998 -0.7704 25046TIP3 OH231711 10.136 3.872 3.590 -0.6804 0.2532 -0.2087 25046TIP3 H131712 10.162 3.878 3.682 -0.5200 -0.0181 -0.2335 25046TIP3 H231713 10.152 3.780 3.567 0.1361 0.5180 -0.7538 25047TIP3 OH231714 8.941 6.986 9.438 -0.1289 0.2292 0.0788 25047TIP3 H131715 8.877 7.056 9.426 -1.2968 -0.7034 0.6430 25047TIP3 H231716 8.912 6.916 9.380 -0.5996 -0.8360 1.5352 25048TIP3 OH231717 0.797 0.898 12.197 -0.0755 0.6270 0.2342 25048TIP3 H131718 0.709 0.870 12.221 0.3183 -0.0081 0.9823 25048TIP3 H231719 0.801 0.888 12.102 -0.3740 -0.6213 0.3415 25049TIP3 OH231720 0.642 5.163 8.143 -0.2633 0.0634 -0.5758 25049TIP3 H131721 0.589 5.242 8.143 0.0052 0.2504 -1.4111 25049TIP3 H231722 0.733 5.194 8.143 -0.1535 -0.2257 -1.2660 25050TIP3 OH231723 10.081 3.266 12.568 0.6359 0.5201 -0.5697 25050TIP3 H131724 10.017 3.308 12.625 1.6771 0.2797 0.8073 25050TIP3 H231725 10.114 3.337 12.512 -0.6371 0.6849 -1.1427 25051TIP3 OH231726 11.305 10.927 0.116 -0.2119 -0.0259 0.5042 25051TIP3 H131727 11.298 10.923 0.211 1.5319 -2.1013 0.6093 25051TIP3 H231728 11.362 10.854 0.092 -0.7338 0.3177 -2.1664 25052TIP3 OH231729 7.930 5.897 10.211 0.3007 0.5951 -0.0025 25052TIP3 H131730 7.917 5.924 10.302 -1.2442 1.2621 -0.3901 25052TIP3 H231731 7.999 5.956 10.179 0.6172 0.5828 0.6345 25053TIP3 OH231732 1.854 7.368 4.511 0.5496 -0.1461 0.4118 25053TIP3 H131733 1.928 7.307 4.516 1.4440 0.9427 0.8618 25053TIP3 H231734 1.866 7.413 4.428 -1.3711 -2.0836 -1.0302 25054TIP3 OH231735 10.869 6.890 5.214 0.2408 -0.1625 1.6708 25054TIP3 H131736 10.951 6.841 5.206 -0.3467 -1.1195 1.2434 25054TIP3 H231737 10.890 6.978 5.182 0.6858 -0.8672 -0.0604 25055TIP3 OH231738 6.153 10.344 2.265 -0.1515 -0.1762 0.3066 25055TIP3 H131739 6.190 10.393 2.339 -0.5430 1.9507 -0.8085 25055TIP3 H231740 6.064 10.322 2.293 1.4247 -4.7517 2.7502 25056TIP3 OH231741 10.109 7.722 12.474 -0.5714 0.0818 -0.3821 25056TIP3 H131742 10.116 7.661 12.400 -1.2427 -2.7317 1.7097 25056TIP3 H231743 10.199 7.736 12.502 -0.4636 -1.4151 0.1403 25057TIP3 OH231744 9.085 8.948 2.837 0.2159 -0.3964 -0.5573 25057TIP3 H131745 9.009 8.958 2.780 0.4703 -0.0531 -0.8462 25057TIP3 H231746 9.117 9.038 2.850 0.3998 -0.5100 -0.2040 25058TIP3 OH231747 4.213 10.618 11.060 -0.0182 0.3942 -1.0590 25058TIP3 H131748 4.174 10.532 11.043 0.2907 0.6168 -3.1529 25058TIP3 H231749 4.139 10.675 11.080 -0.4611 0.1504 -1.9848 25059TIP3 OH231750 9.059 1.257 0.229 -0.5063 -0.3363 0.3745 25059TIP3 H131751 9.022 1.315 0.162 -0.7353 -0.4103 0.4361 25059TIP3 H231752 9.122 1.203 0.182 -4.2290 -3.9950 -0.9525 25060TIP3 OH231753 7.679 6.450 11.926 -0.1452 0.5477 -0.7118 25060TIP3 H131754 7.773 6.443 11.909 -0.2192 -2.9313 -0.3672 25060TIP3 H231755 7.673 6.471 12.019 0.2642 1.0485 -0.7919 25061TIP3 OH231756 8.468 1.957 12.522 0.3849 0.0552 -0.4353 25061TIP3 H131757 8.525 1.899 12.572 1.3154 2.3000 1.2756 25061TIP3 H231758 8.380 1.935 12.553 0.5439 -1.4233 -0.9377 25062TIP3 OH231759 1.790 0.554 2.296 0.3573 0.3224 0.3097 25062TIP3 H131760 1.763 0.480 2.241 -0.7414 0.3934 0.7398 25062TIP3 H231761 1.746 0.629 2.257 1.3422 0.7484 -0.0257 25063TIP3 OH231762 3.697 2.635 0.608 0.3413 -0.0692 -0.0121 25063TIP3 H131763 3.645 2.709 0.640 -1.3796 -0.3025 -2.0162 25063TIP3 H231764 3.770 2.676 0.562 1.3060 0.2863 1.7508 25064TIP3 OH231765 3.277 1.745 2.373 0.5201 0.0908 0.5337 25064TIP3 H131766 3.187 1.778 2.369 0.5385 0.1721 0.7787 25064TIP3 H231767 3.310 1.756 2.284 0.3374 0.2049 0.4792 25065TIP3 OH231768 4.014 8.863 2.435 0.8956 -0.3462 -0.2406 25065TIP3 H131769 4.004 8.884 2.528 2.3745 0.9706 -0.3284 25065TIP3 H231770 4.013 8.767 2.431 -1.5285 -0.4230 0.7938 25066TIP3 OH231771 5.508 4.294 9.083 0.4943 0.0979 0.4530 25066TIP3 H131772 5.425 4.305 9.036 1.5588 1.9596 -1.1333 25066TIP3 H231773 5.515 4.199 9.097 -2.0452 -0.0795 0.9698 25067TIP3 OH231774 4.668 6.568 10.540 0.0660 -0.1798 0.5617 25067TIP3 H131775 4.677 6.660 10.518 -2.4538 0.0312 0.1776 25067TIP3 H231776 4.757 6.533 10.534 0.7288 1.6845 -1.6276 25068TIP3 OH231777 5.548 4.586 12.535 1.0508 0.0630 -0.7223 25068TIP3 H131778 5.454 4.575 12.525 1.0798 0.2176 -1.1798 25068TIP3 H231779 5.564 4.569 12.628 0.5739 0.0392 -0.6405 25069TIP3 OH231780 11.034 5.977 3.953 -0.4962 0.8021 -0.1284 25069TIP3 H131781 10.972 5.904 3.953 -0.6160 0.8522 2.2289 25069TIP3 H231782 11.028 6.013 3.864 -2.3019 -0.4599 -0.5740 25070TIP3 OH231783 8.697 6.864 4.602 0.0649 -0.0939 0.3288 25070TIP3 H131784 8.702 6.873 4.697 -0.0932 -1.2492 0.4624 25070TIP3 H231785 8.615 6.907 4.577 0.0042 0.0266 0.7386 25071TIP3 OH231786 2.310 0.274 8.583 0.0832 -0.0522 0.1247 25071TIP3 H131787 2.333 0.306 8.496 -1.7990 -0.9233 -0.7514 25071TIP3 H231788 2.299 0.354 8.635 0.3528 0.5121 -0.6671 25072TIP3 OH231789 3.531 5.236 0.668 0.0598 -0.2751 0.4058 25072TIP3 H131790 3.516 5.254 0.760 0.5148 0.3147 0.3648 25072TIP3 H231791 3.585 5.309 0.637 -1.2524 0.2792 -0.6642 25073TIP3 OH231792 10.690 0.082 4.111 -1.2293 -0.7908 0.7233 25073TIP3 H131793 10.725 -0.007 4.106 -0.6460 -0.5319 -0.0265 25073TIP3 H231794 10.750 0.129 4.169 0.4222 -0.0499 -1.4327 25074TIP3 OH231795 9.730 6.596 12.261 0.0983 0.2435 -0.4622 25074TIP3 H131796 9.635 6.583 12.265 0.2224 -0.4735 0.2280 25074TIP3 H231797 9.767 6.511 12.280 0.8975 0.8720 0.9398 25075TIP3 OH231798 6.650 5.677 4.021 0.1850 -0.7640 0.0133 25075TIP3 H131799 6.705 5.720 3.956 -0.5082 -0.9932 -0.7344 25075TIP3 H231800 6.685 5.706 4.105 0.2351 0.6290 -0.4650 25076TIP3 OH231801 2.311 9.154 11.531 -0.1808 -0.0235 0.7264 25076TIP3 H131802 2.254 9.122 11.601 -0.6665 1.4351 1.0477 25076TIP3 H231803 2.252 9.166 11.456 0.2143 -0.9577 0.2507 25077TIP3 OH231804 6.634 5.361 2.583 0.0229 -0.6649 0.0743 25077TIP3 H131805 6.618 5.268 2.598 0.4074 -0.7156 0.1656 25077TIP3 H231806 6.553 5.393 2.543 -0.3604 -0.8947 0.6662 25078TIP3 OH231807 10.594 5.839 4.687 -0.0770 0.4129 0.3418 25078TIP3 H131808 10.678 5.832 4.733 0.3334 -1.5444 -0.5877 25078TIP3 H231809 10.533 5.789 4.741 -0.2339 0.4249 0.1745 25079TIP3 OH231810 7.825 10.495 11.114 -0.3338 0.1619 -0.5393 25079TIP3 H131811 7.776 10.571 11.084 -1.5481 -0.1052 0.6786 25079TIP3 H231812 7.827 10.503 11.209 0.9045 -0.5100 -0.4881 25080TIP3 OH231813 7.425 4.726 1.676 0.3995 -0.0074 -0.7824 25080TIP3 H131814 7.417 4.680 1.592 1.3114 0.7322 -1.2936 25080TIP3 H231815 7.495 4.680 1.722 1.5084 0.9880 -1.4102 25081TIP3 OH231816 7.243 5.814 9.795 0.3936 -0.3326 0.3077 25081TIP3 H131817 7.194 5.849 9.721 -0.0217 -1.5052 0.0094 25081TIP3 H231818 7.215 5.868 9.870 0.9394 0.9637 -0.3896 25082TIP3 OH231819 1.017 10.136 4.071 -0.5775 -0.7007 -0.2008 25082TIP3 H131820 1.028 10.050 4.029 0.2699 -0.3390 -0.7512 25082TIP3 H231821 0.942 10.175 4.025 0.5582 -0.1616 -1.7027 25083TIP3 OH231822 8.249 3.528 1.636 0.7587 -0.5297 0.1953 25083TIP3 H131823 8.204 3.531 1.721 -0.0896 2.3345 -0.2492 25083TIP3 H231824 8.198 3.586 1.580 1.3790 -2.2237 -2.3002 25084TIP3 OH231825 7.357 0.691 1.276 -0.3082 0.0562 0.2205 25084TIP3 H131826 7.308 0.699 1.358 0.9075 -0.7004 1.0716 25084TIP3 H231827 7.382 0.780 1.253 1.9609 0.1060 2.4073 25085TIP3 OH231828 10.141 1.817 11.215 0.6688 0.3152 -0.1042 25085TIP3 H131829 10.063 1.822 11.270 -1.7044 -2.9104 -2.7972 25085TIP3 H231830 10.214 1.812 11.278 -1.6156 -0.7922 2.6785 25086TIP3 OH231831 7.795 3.831 9.648 -0.7011 0.3707 -0.1244 25086TIP3 H131832 7.882 3.812 9.681 -0.4517 1.4765 -0.0961 25086TIP3 H231833 7.749 3.870 9.722 -0.9818 0.4522 -0.3382 25087TIP3 OH231834 2.255 2.474 10.584 0.0263 -0.4117 0.8513 25087TIP3 H131835 2.250 2.464 10.489 -0.8393 -0.5719 0.8992 25087TIP3 H231836 2.306 2.399 10.614 -1.2351 -1.3824 0.6605 25088TIP3 OH231837 6.109 2.668 12.835 -0.3446 -0.2322 -0.0148 25088TIP3 H131838 6.047 2.609 12.791 0.5700 0.2500 -2.0704 25088TIP3 H231839 6.147 2.615 12.905 0.9120 -2.3626 -2.1686 25089TIP3 OH231840 6.194 7.150 2.030 0.6561 -0.5777 0.0197 25089TIP3 H131841 6.232 7.142 1.943 -1.1251 -1.4932 -0.7231 25089TIP3 H231842 6.172 7.060 2.055 -1.6282 -0.0821 0.0673 25090TIP3 OH231843 2.605 5.513 12.332 0.2146 -0.1007 -0.2150 25090TIP3 H131844 2.672 5.444 12.324 0.1562 -0.5354 2.3189 25090TIP3 H231845 2.554 5.505 12.252 -0.2561 -3.5746 0.2645 25091TIP3 OH231846 9.937 0.224 11.771 -0.9007 -0.3263 0.5819 25091TIP3 H131847 9.899 0.218 11.684 1.7455 -1.4451 -0.5836 25091TIP3 H231848 10.008 0.161 11.771 1.0163 1.6460 2.5681 25092TIP3 OH231849 6.464 6.155 11.702 -0.1695 -0.2055 0.4450 25092TIP3 H131850 6.421 6.132 11.784 0.2805 -1.0195 0.4698 25092TIP3 H231851 6.433 6.090 11.639 2.4211 -2.0922 0.9201 25093TIP3 OH231852 0.473 7.568 8.486 -0.0645 0.2462 0.0367 25093TIP3 H131853 0.516 7.486 8.462 -1.3463 -0.7090 0.8674 25093TIP3 H231854 0.494 7.628 8.414 1.5721 -0.5390 -0.1915 25094TIP3 OH231855 4.685 9.089 3.611 -0.1238 -0.0804 -0.0203 25094TIP3 H131856 4.776 9.075 3.635 -0.8344 -3.1265 1.3847 25094TIP3 H231857 4.648 9.000 3.605 -2.4915 0.9356 -2.6933 25095TIP3 OH231858 2.257 4.805 12.346 -0.5112 -0.6303 -0.5255 25095TIP3 H131859 2.183 4.865 12.342 -0.2897 -0.1420 1.5234 25095TIP3 H231860 2.326 4.848 12.296 -1.6351 -1.1900 -2.6297 25096TIP3 OH231861 5.149 9.145 11.978 -0.6409 0.2650 -0.4322 25096TIP3 H131862 5.117 9.082 12.044 -0.2631 -1.4682 -1.8377 25096TIP3 H231863 5.070 9.171 11.930 -0.4215 -1.9367 -2.1410 25097TIP3 OH231864 6.961 3.491 4.172 0.8520 -0.0497 0.3518 25097TIP3 H131865 6.881 3.454 4.135 1.4180 0.7478 -1.8255 25097TIP3 H231866 6.934 3.575 4.208 0.4701 -0.4012 0.9037 25098TIP3 OH231867 5.304 0.518 0.063 0.1155 0.1170 0.1726 25098TIP3 H131868 5.249 0.496 0.138 -1.6671 -0.8217 -1.3066 25098TIP3 H231869 5.242 0.526 -0.010 1.8506 0.1499 -1.3633 25099TIP3 OH231870 7.356 2.069 9.008 -0.6568 -0.1016 0.3968 25099TIP3 H131871 7.334 2.089 8.917 -2.1120 2.4278 1.2146 25099TIP3 H231872 7.334 2.149 9.056 1.0295 -1.0052 2.8457 25100TIP3 OH231873 6.096 0.149 8.959 -0.1201 -0.0670 -0.3747 25100TIP3 H131874 6.101 0.062 8.919 -2.2426 0.0945 -1.1394 25100TIP3 H231875 6.002 0.166 8.968 0.2497 1.2862 1.7183 25101TIP3 OH231876 5.898 5.946 7.945 0.4819 0.1643 0.5950 25101TIP3 H131877 5.896 6.041 7.936 1.3119 0.0379 -1.6550 25101TIP3 H231878 5.820 5.925 7.997 -0.8637 1.9250 -0.5853 25102TIP3 OH231879 3.904 6.407 8.387 -0.0882 -0.1810 0.3769 25102TIP3 H131880 3.876 6.474 8.324 1.0793 1.6143 1.6416 25102TIP3 H231881 3.827 6.353 8.401 -1.0237 0.7627 -0.8918 25103TIP3 OH231882 3.824 3.065 11.828 0.3933 0.1451 0.5603 25103TIP3 H131883 3.764 3.088 11.756 2.8395 -2.8801 -2.8108 25103TIP3 H231884 3.852 3.149 11.864 -0.8393 1.8747 -2.1733 25104TIP3 OH231885 9.625 2.393 0.798 -0.1856 -0.2811 -0.5963 25104TIP3 H131886 9.530 2.400 0.785 -0.2647 0.3635 0.2289 25104TIP3 H231887 9.651 2.480 0.829 0.3746 -0.9440 0.8966 25105TIP3 OH231888 11.807 2.589 8.616 0.2175 -0.0854 -0.0816 25105TIP3 H131889 11.885 2.644 8.617 0.8060 -0.9158 0.3654 25105TIP3 H231890 11.734 2.652 8.614 0.8758 0.7031 0.1398 25106TIP3 OH231891 10.715 3.083 4.509 0.2103 -0.3246 0.2417 25106TIP3 H131892 10.754 3.137 4.578 0.8497 -2.2191 1.4463 25106TIP3 H231893 10.710 2.996 4.548 -2.0878 -0.8667 -1.1376 25107TIP3 OH231894 4.449 1.980 3.333 0.4775 -0.1795 -0.1760 25107TIP3 H131895 4.417 1.890 3.324 1.3506 -0.5692 0.4377 25107TIP3 H231896 4.403 2.029 3.265 2.4716 -1.7770 -2.9420 25108TIP3 OH231897 8.785 0.351 3.723 -0.4552 0.0591 0.3605 25108TIP3 H131898 8.784 0.285 3.654 -0.5609 -2.3373 2.5300 25108TIP3 H231899 8.730 0.422 3.689 1.0290 -0.0944 -2.7658 25109TIP3 OH231900 6.271 7.017 2.437 -0.1522 0.4617 -0.1734 25109TIP3 H131901 6.278 6.979 2.349 1.2332 0.7072 -0.1922 25109TIP3 H231902 6.322 6.958 2.493 -2.3458 -0.6146 0.8153 25110TIP3 OH231903 0.037 6.359 10.187 -0.0710 0.3010 0.3656 25110TIP3 H131904 -0.024 6.385 10.118 -1.6156 0.2695 1.6693 25110TIP3 H231905 0.123 6.368 10.146 -0.8492 1.6047 -1.1398 25111TIP3 OH231906 9.267 1.535 1.528 -0.6497 0.0519 0.0404 25111TIP3 H131907 9.303 1.446 1.520 -0.7151 0.1034 -0.9119 25111TIP3 H231908 9.295 1.580 1.448 -2.3576 0.2494 -0.5041 25112TIP3 OH231909 9.470 6.875 4.570 -0.1175 0.3963 -0.5186 25112TIP3 H131910 9.458 6.969 4.582 1.0179 0.4992 -0.0708 25112TIP3 H231911 9.564 6.861 4.582 -0.3474 -0.8690 -0.0643 25113TIP3 OH231912 2.393 9.652 9.327 -0.0643 0.5959 -0.1371 25113TIP3 H131913 2.453 9.579 9.341 -1.2753 -0.1921 1.1915 25113TIP3 H231914 2.328 9.619 9.265 0.6891 1.3632 -1.3765 25114TIP3 OH231915 7.072 7.768 12.712 -0.3485 -0.0733 0.4480 25114TIP3 H131916 7.155 7.757 12.758 0.1463 -0.9148 -0.6002 25114TIP3 H231917 7.020 7.691 12.737 -0.1028 -0.4995 -0.3107 25115TIP3 OH231918 5.792 1.322 11.767 -0.6477 0.2396 0.7108 25115TIP3 H131919 5.800 1.414 11.739 0.7600 0.5550 2.0423 25115TIP3 H231920 5.706 1.317 11.807 -1.0355 0.7906 -0.0176 25116TIP3 OH231921 8.232 11.858 2.933 -0.1060 -0.5932 -0.0286 25116TIP3 H131922 8.184 11.850 2.850 -1.5388 -1.6975 0.8531 25116TIP3 H231923 8.173 11.908 2.989 0.2395 -1.0538 0.7526 25117TIP3 OH231924 9.044 1.885 12.228 -0.2639 0.5543 0.3484 25117TIP3 H131925 9.121 1.905 12.175 0.0335 0.5379 0.7717 25117TIP3 H231926 8.999 1.816 12.180 0.4655 -0.0679 0.5539 25118TIP3 OH231927 9.345 8.572 8.993 0.8483 0.9441 0.4377 25118TIP3 H131928 9.358 8.482 9.022 -1.1399 0.0923 -1.0166 25118TIP3 H231929 9.256 8.594 9.022 0.7619 1.8936 -0.4660 25119TIP3 OH231930 4.707 0.107 1.984 0.7033 0.2519 0.8294 25119TIP3 H131931 4.765 0.080 2.056 0.1392 0.5903 1.4243 25119TIP3 H231932 4.628 0.139 2.028 1.4526 3.2442 0.2245 25120TIP3 OH231933 1.264 8.614 3.927 -0.0112 0.4241 -0.2461 25120TIP3 H131934 1.183 8.650 3.889 -2.5631 -2.7240 1.7461 25120TIP3 H231935 1.297 8.553 3.861 -0.5317 0.0691 -0.1795 25121TIP3 OH231936 1.470 7.954 8.909 0.9592 -0.0824 -0.3893 25121TIP3 H131937 1.530 7.939 8.836 -0.1692 2.8920 -2.1005 25121TIP3 H231938 1.421 8.032 8.885 0.1404 0.7977 3.3698 25122TIP3 OH231939 8.983 4.320 0.161 -0.2873 0.2947 0.2836 25122TIP3 H131940 9.057 4.381 0.165 1.4944 -1.4603 -2.3260 25122TIP3 H231941 9.024 4.234 0.151 -2.7123 -1.1788 1.9759 25123TIP3 OH231942 4.409 7.709 10.785 0.1796 1.1295 -0.4802 25123TIP3 H131943 4.448 7.783 10.832 -1.3217 0.7219 1.5262 25123TIP3 H231944 4.484 7.654 10.760 1.2307 2.7866 -1.1380 25124TIP3 OH231945 1.237 1.578 1.788 -0.4738 -0.1364 -0.2947 25124TIP3 H131946 1.297 1.559 1.860 0.3192 -1.3139 -1.2282 25124TIP3 H231947 1.220 1.493 1.748 -1.1728 0.4534 -1.2944 25125TIP3 OH231948 7.119 9.951 2.602 0.0240 -0.3297 -0.7666 25125TIP3 H131949 7.070 10.033 2.594 0.4308 -0.0728 -0.6842 25125TIP3 H231950 7.061 9.892 2.649 -0.0526 0.1022 -0.3072 25126TIP3 OH231951 7.782 10.571 3.126 -0.0145 -0.4736 -0.2382 25126TIP3 H131952 7.806 10.660 3.100 0.4469 -0.6618 -0.4848 25126TIP3 H231953 7.843 10.515 3.078 -1.6241 -1.0507 -1.6911 25127TIP3 OH231954 4.967 8.165 8.935 0.2558 -0.1654 0.5419 25127TIP3 H131955 4.967 8.182 8.841 -0.8785 -0.9961 0.3698 25127TIP3 H231956 5.055 8.129 8.953 1.0798 1.5543 0.1387 25128TIP3 OH231957 1.571 10.481 4.738 -0.1170 0.2928 -0.2507 25128TIP3 H131958 1.626 10.497 4.814 0.3546 2.0263 -0.8950 25128TIP3 H231959 1.625 10.506 4.663 -0.9931 -0.1572 -1.0644 25129TIP3 OH231960 0.214 5.891 8.970 0.1858 -1.1021 0.7881 25129TIP3 H131961 0.240 5.908 9.060 -0.6848 0.5555 0.7707 25129TIP3 H231962 0.292 5.910 8.918 0.3457 -0.8865 1.1031 25130TIP3 OH231963 10.150 9.064 11.871 -0.5102 0.2663 0.1697 25130TIP3 H131964 10.145 8.978 11.912 -2.0680 0.8913 1.4126 25130TIP3 H231965 10.124 9.049 11.780 0.8536 -0.7974 -0.0745 25131TIP3 OH231966 7.864 8.153 2.673 -0.0649 -0.1229 -0.4672 25131TIP3 H131967 7.789 8.123 2.724 1.2033 -1.4615 0.6990 25131TIP3 H231968 7.845 8.124 2.584 -0.1503 -2.0333 0.1326 25132TIP3 OH231969 9.582 11.614 11.050 0.0504 -0.6049 0.5930 25132TIP3 H131970 9.611 11.655 10.968 -0.2893 -2.1643 -0.3596 25132TIP3 H231971 9.614 11.672 11.119 -0.8740 1.4957 -0.6714 25133TIP3 OH231972 5.195 9.770 8.987 0.4479 0.3825 0.1779 25133TIP3 H131973 5.141 9.837 8.945 1.6019 0.5543 -1.1107 25133TIP3 H231974 5.266 9.754 8.924 1.8147 0.0707 1.7317 25134TIP3 OH231975 7.038 8.541 2.993 0.2037 -0.1888 0.1845 25134TIP3 H131976 7.008 8.471 3.051 0.4659 1.4083 2.3552 25134TIP3 H231977 6.961 8.595 2.977 0.3346 -0.1157 -0.2166 25135TIP3 OH231978 3.957 2.543 11.885 -0.0910 0.0732 -0.0385 25135TIP3 H131979 3.969 2.636 11.869 1.1369 -0.3303 -1.6418 25135TIP3 H231980 4.044 2.505 11.875 -0.2371 -1.0581 2.2410 25136TIP3 OH231981 9.086 7.709 4.831 0.0024 0.3318 0.5742 25136TIP3 H131982 9.151 7.766 4.873 2.2517 1.4464 -3.8243 25136TIP3 H231983 9.064 7.754 4.750 -2.7259 -2.3451 -0.3425 25137TIP3 OH231984 4.557 1.236 11.528 -0.1051 -0.0497 0.0929 25137TIP3 H131985 4.532 1.319 11.488 1.7540 0.3892 -0.2493 25137TIP3 H231986 4.558 1.174 11.455 0.0078 -0.0262 0.0749 25138TIP3 OH231987 3.254 10.598 10.575 -0.2430 0.4871 0.2215 25138TIP3 H131988 3.292 10.544 10.506 -1.6338 0.9361 -0.9481 25138TIP3 H231989 3.304 10.577 10.653 2.5755 1.2458 -1.2512 25139TIP3 OH231990 11.122 3.530 0.889 -0.3850 0.7657 0.5393 25139TIP3 H131991 11.080 3.555 0.807 -2.8641 0.0800 1.5313 25139TIP3 H231992 11.059 3.552 0.957 0.0514 -1.9994 1.9895 25140TIP3 OH231993 10.640 5.319 3.611 0.1870 -0.2847 0.1945 25140TIP3 H131994 10.640 5.404 3.656 -2.5330 1.0492 -2.0011 25140TIP3 H231995 10.600 5.259 3.674 -1.4008 1.0011 0.5080 25141TIP3 OH231996 10.846 9.064 2.538 0.4727 -0.6892 -0.7079 25141TIP3 H131997 10.870 9.136 2.596 1.3984 -0.3773 -1.4573 25141TIP3 H231998 10.802 9.106 2.464 -1.2816 -1.1387 0.0250 25142TIP3 OH231999 2.173 3.820 2.899 -0.1782 0.5185 0.1206 25142TIP3 H132000 2.211 3.738 2.866 0.6744 0.4856 1.1153 25142TIP3 H232001 2.235 3.888 2.872 -0.5139 0.7460 -0.0856 25143TIP3 OH232002 9.921 3.315 9.521 0.3887 -0.7387 0.3548 25143TIP3 H132003 9.955 3.400 9.494 1.7160 -0.8165 1.6516 25143TIP3 H232004 9.830 3.315 9.492 0.9743 0.1899 -1.7203 25144TIP3 OH232005 5.883 6.788 10.976 0.3548 -0.6276 0.6331 25144TIP3 H132006 5.847 6.741 10.901 -0.5443 1.2458 -0.1525 25144TIP3 H232007 5.900 6.719 11.041 -0.6021 -2.0673 -0.5838 25145TIP3 OH232008 1.581 3.293 12.172 -0.7145 0.1744 0.4818 25145TIP3 H132009 1.533 3.227 12.222 -2.0486 0.5035 -0.3187 25145TIP3 H232010 1.519 3.364 12.161 1.0831 2.2014 2.4511 25146TIP3 OH232011 10.847 10.980 9.759 -0.3435 -0.1629 0.3284 25146TIP3 H132012 10.942 10.995 9.751 -0.6303 1.3387 -0.7538 25146TIP3 H232013 10.824 10.931 9.681 -0.5709 0.1241 0.2153 25147TIP3 OH232014 11.002 7.763 4.509 -0.1506 -0.0793 -0.0603 25147TIP3 H132015 10.982 7.739 4.599 -0.9756 -0.1610 -0.2486 25147TIP3 H232016 11.008 7.859 4.510 -1.4823 0.0281 -0.1419 25148TIP3 OH232017 9.806 1.651 2.140 0.0218 0.0030 0.2156 25148TIP3 H132018 9.861 1.601 2.199 0.0016 -0.9629 -0.5570 25148TIP3 H232019 9.867 1.701 2.086 0.0221 1.8413 1.7971 25149TIP3 OH232020 3.006 9.821 2.487 -0.6811 0.0220 0.6441 25149TIP3 H132021 3.064 9.872 2.543 0.7262 -0.8411 0.0212 25149TIP3 H232022 3.050 9.819 2.402 -1.5825 -0.7108 0.1744 25150TIP3 OH232023 0.153 0.288 0.896 -0.1854 0.2562 -0.2031 25150TIP3 H132024 0.139 0.244 0.980 2.4055 0.9584 0.6769 25150TIP3 H232025 0.114 0.375 0.907 0.0661 0.3130 0.2273 25151TIP3 OH232026 1.905 2.080 3.035 0.0542 0.1692 -0.2173 25151TIP3 H132027 1.946 2.022 3.099 -0.4896 -0.1316 -0.1364 25151TIP3 H232028 1.975 2.140 3.009 0.4649 -0.1488 0.1361 25152TIP3 OH232029 1.042 10.044 11.441 -0.2363 -0.6532 0.1906 25152TIP3 H132030 1.090 9.999 11.372 -0.8913 -0.3360 -0.4857 25152TIP3 H232031 1.028 9.977 11.508 -0.3120 -1.1893 -0.3506 25153TIP3 OH232032 7.413 6.021 11.647 0.2489 0.4142 0.5722 25153TIP3 H132033 7.463 6.100 11.668 0.7070 0.4035 -0.4214 25153TIP3 H232034 7.333 6.029 11.699 -0.5170 2.4099 -0.7868 25154TIP3 OH232035 6.104 5.733 11.363 -0.2302 -0.0390 -0.1036 25154TIP3 H132036 6.071 5.675 11.294 0.1478 -0.4330 0.0350 25154TIP3 H232037 6.027 5.776 11.399 -0.5099 -0.4052 -0.2651 25155TIP3 OH232038 0.311 1.996 8.433 -0.7359 0.0513 0.9361 25155TIP3 H132039 0.272 2.073 8.391 0.9083 0.3261 -0.1493 25155TIP3 H232040 0.243 1.929 8.426 -2.2596 1.3895 2.0190 25156TIP3 OH232041 6.243 8.005 3.664 0.1568 -0.3092 -0.0925 25156TIP3 H132042 6.295 7.924 3.662 2.8446 1.3038 -0.9194 25156TIP3 H232043 6.199 8.007 3.579 1.3116 -0.1811 -0.6984 25157TIP3 OH232044 10.545 6.532 2.710 -0.2133 0.5480 -0.3652 25157TIP3 H132045 10.625 6.576 2.739 0.1308 -0.0704 -0.3600 25157TIP3 H232046 10.542 6.452 2.761 0.0096 -0.2124 -1.5131 25158TIP3 OH232047 2.613 6.790 10.504 -0.0335 -0.2766 0.0953 25158TIP3 H132048 2.608 6.759 10.414 3.3012 0.0335 -0.3235 25158TIP3 H232049 2.563 6.872 10.504 1.6268 0.8250 -2.0664 25159TIP3 OH232050 7.256 5.976 10.237 0.2578 -0.4898 -0.1924 25159TIP3 H132051 7.327 5.913 10.247 0.3416 -0.6978 -1.8717 25159TIP3 H232052 7.288 6.056 10.278 0.8662 -1.0040 0.3508 25160TIP3 OH232053 3.499 11.191 1.696 0.1268 -0.2684 0.3197 25160TIP3 H132054 3.577 11.238 1.666 0.0781 -1.0730 -1.1704 25160TIP3 H232055 3.425 11.241 1.661 0.0000 -0.1247 0.7872 25161TIP3 OH232056 1.270 4.668 3.217 0.0920 -0.0294 0.0907 25161TIP3 H132057 1.215 4.600 3.181 0.6484 -0.7900 0.6440 25161TIP3 H232058 1.335 4.686 3.149 0.0156 -0.1402 -0.0098 25162TIP3 OH232059 0.387 8.036 2.076 -0.1317 -0.1583 -0.3178 25162TIP3 H132060 0.319 8.095 2.107 0.5781 0.9286 -0.7369 25162TIP3 H232061 0.365 8.019 1.985 0.0114 -0.0070 -0.3822 25163TIP3 OH232062 5.807 4.292 2.691 -0.3451 0.2450 -0.5099 25163TIP3 H132063 5.771 4.225 2.750 1.4415 -0.5274 -0.2179 25163TIP3 H232064 5.816 4.369 2.746 1.8166 -0.6255 0.4704 25164TIP3 OH232065 11.054 2.293 11.412 0.3662 0.3226 0.4507 25164TIP3 H132066 11.035 2.220 11.471 -1.1174 -1.5628 -2.1283 25164TIP3 H232067 10.969 2.318 11.377 1.2201 1.0710 -1.1866 25165TIP3 OH232068 10.674 4.221 0.359 0.0566 0.3579 -0.2624 25165TIP3 H132069 10.674 4.316 0.354 -1.6322 0.3892 -0.1244 25165TIP3 H232070 10.689 4.191 0.269 -0.1822 0.7570 -0.4351 25166TIP3 OH232071 10.367 2.020 10.339 -0.1723 0.3719 -0.5965 25166TIP3 H132072 10.373 2.088 10.272 -0.1526 1.2554 0.2800 25166TIP3 H232073 10.332 1.944 10.292 -0.1690 0.9655 -1.6010 25167TIP3 OH232074 1.143 8.970 3.506 -0.3405 0.0798 -0.1870 25167TIP3 H132075 1.101 9.042 3.459 -0.1916 -0.0218 -0.4726 25167TIP3 H232076 1.193 9.012 3.576 0.3540 0.3115 -0.8089 25168TIP3 OH232077 1.030 10.166 1.532 -0.1664 -0.1963 0.4544 25168TIP3 H132078 1.084 10.239 1.563 2.0824 -0.8164 -1.6864 25168TIP3 H232079 0.957 10.208 1.487 -0.2929 0.6905 1.4340 25169TIP3 OH232080 10.676 8.543 10.298 0.8526 -0.0472 0.2092 25169TIP3 H132081 10.729 8.584 10.231 0.5345 -1.8421 -1.2280 25169TIP3 H232082 10.604 8.502 10.250 -0.1233 -0.2566 1.7851 25170TIP3 OH232083 6.539 8.473 2.879 -0.0851 -0.1575 0.3778 25170TIP3 H132084 6.482 8.423 2.939 -2.6197 1.0559 -0.8388 25170TIP3 H232085 6.492 8.555 2.865 2.3706 1.2306 -0.2531 25171TIP3 OH232086 2.236 2.489 11.483 -0.0743 0.0603 0.2443 25171TIP3 H132087 2.212 2.558 11.421 -0.4793 -0.3358 -0.0431 25171TIP3 H232088 2.182 2.506 11.560 -0.6993 -0.3520 -0.0968 25172TIP3 OH232089 8.074 1.271 11.523 0.2617 0.1095 -0.6286 25172TIP3 H132090 8.005 1.264 11.456 0.6786 -0.4549 -1.0124 25172TIP3 H232091 8.133 1.339 11.489 0.3784 -0.0534 -0.7577 25173TIP3 OH232092 5.654 1.748 12.872 -0.7701 0.2084 0.0647 25173TIP3 H132093 5.639 1.672 12.929 1.7549 0.0917 0.7118 25173TIP3 H232094 5.700 1.712 12.796 0.1119 0.9980 0.1998 25174TIP3 OH232095 5.711 8.373 12.641 -0.0298 -0.2227 0.6558 25174TIP3 H132096 5.683 8.311 12.707 -0.0614 -0.0959 0.7624 25174TIP3 H232097 5.793 8.409 12.675 1.2621 -1.9263 -0.5072 25175TIP3 OH232098 3.474 11.515 0.634 0.1055 0.4322 -0.2088 25175TIP3 H132099 3.411 11.510 0.562 0.6659 -3.4615 -0.6365 25175TIP3 H232100 3.558 11.496 0.593 0.6670 -0.1825 1.1799 25176TIP3 OH232101 5.234 4.214 11.479 0.1670 -0.2027 -0.5094 25176TIP3 H132102 5.204 4.300 11.450 2.5010 0.0931 -2.3596 25176TIP3 H232103 5.186 4.197 11.560 -0.6121 2.6740 -0.2890 25177TIP3 OH232104 4.424 2.718 1.781 0.0753 -0.5338 0.3744 25177TIP3 H132105 4.457 2.791 1.729 0.4100 -1.1469 -0.2985 25177TIP3 H232106 4.434 2.746 1.872 -0.3678 0.4929 0.1244 25178TIP3 OH232107 8.707 4.678 12.008 0.3905 -0.0387 -0.1242 25178TIP3 H132108 8.646 4.751 12.011 0.1925 -0.1883 -0.4466 25178TIP3 H232109 8.712 4.654 11.915 -0.2773 -1.0405 0.0784 25179TIP3 OH232110 8.926 7.460 4.899 -0.0671 0.1339 -0.1531 25179TIP3 H132111 8.925 7.406 4.820 -0.0813 0.3841 -0.3240 25179TIP3 H232112 8.982 7.534 4.877 0.5157 -0.1554 0.3109 25180TIP3 OH232113 10.328 1.450 3.531 -0.1757 -0.1334 -0.5959 25180TIP3 H132114 10.241 1.410 3.528 0.2011 -1.0174 0.0528 25180TIP3 H232115 10.322 1.517 3.599 -0.2247 -0.4886 -0.2527 25181TIP3 OH232116 7.041 3.045 0.431 0.4418 0.0203 -0.8239 25181TIP3 H132117 7.120 3.003 0.396 -0.4574 -0.0046 -2.9915 25181TIP3 H232118 7.047 3.136 0.400 -0.0335 0.2102 -0.3714 25182TIP3 OH232119 5.187 0.792 11.049 -0.6333 0.3232 0.1198 25182TIP3 H132120 5.241 0.851 10.998 1.3127 -0.2062 1.4539 25182TIP3 H232121 5.138 0.741 10.985 -0.6407 1.7985 -1.0867 25183TIP3 OH232122 11.417 8.965 8.544 -0.3956 0.1021 -0.1179 25183TIP3 H132123 11.357 9.039 8.533 -1.2851 -0.2737 1.8022 25183TIP3 H232124 11.420 8.951 8.638 2.0464 -0.4776 -0.2217 25184TIP3 OH232125 1.017 7.890 10.550 0.0776 0.0874 -0.3598 25184TIP3 H132126 0.992 7.810 10.504 1.5744 -0.6538 0.0271 25184TIP3 H232127 0.976 7.961 10.500 -3.5946 -0.9710 0.8428 25185TIP3 OH232128 6.693 6.024 3.405 0.1522 -0.3664 0.5080 25185TIP3 H132129 6.772 6.061 3.445 0.5901 0.5654 -1.1243 25185TIP3 H232130 6.723 5.943 3.365 0.1382 -0.3226 0.4106 25186TIP3 OH232131 1.491 8.279 11.128 0.0140 -0.0655 0.1360 25186TIP3 H132132 1.485 8.373 11.143 0.7558 0.7834 -3.8637 25186TIP3 H232133 1.403 8.253 11.102 0.2702 -0.0127 -0.8046 25187TIP3 OH232134 8.977 6.899 3.252 -0.7617 0.2009 0.4125 25187TIP3 H132135 8.939 6.939 3.331 -0.6271 -0.5959 0.8946 25187TIP3 H232136 9.060 6.945 3.239 -0.4316 -0.1599 1.1765 25188TIP3 OH232137 2.994 0.504 0.502 0.2801 -0.6509 0.5580 25188TIP3 H132138 3.087 0.486 0.490 0.0828 -0.2664 -2.4983 25188TIP3 H232139 2.952 0.419 0.493 0.1684 -0.4187 -1.8893 25189TIP3 OH232140 8.176 6.809 1.030 0.2190 -0.3206 -0.4142 25189TIP3 H132141 8.217 6.769 0.953 -0.0395 -1.5037 0.0371 25189TIP3 H232142 8.244 6.865 1.067 1.0174 -1.2699 -0.3949 25190TIP3 OH232143 3.331 3.706 1.377 -0.0937 -0.5442 -0.4631 25190TIP3 H132144 3.399 3.650 1.414 -1.1603 -1.5257 0.0998 25190TIP3 H232145 3.322 3.676 1.287 -0.8371 -1.4887 -0.0914 25191TIP3 OH232146 5.069 0.988 8.555 0.1938 0.5463 -0.1643 25191TIP3 H132147 5.058 1.080 8.581 -0.4664 -0.2242 2.5865 25191TIP3 H232148 5.050 0.988 8.461 -1.9202 2.9111 0.1354 25192TIP3 OH232149 5.009 4.013 1.147 -0.4014 -0.0355 -0.3904 25192TIP3 H132150 4.964 4.074 1.088 -0.8938 -1.0723 -1.1264 25192TIP3 H232151 4.939 3.979 1.203 -0.1611 -0.0331 -0.0943 25193TIP3 OH232152 1.661 4.306 9.532 -0.7660 0.4540 0.7082 25193TIP3 H132153 1.727 4.271 9.472 -0.8198 1.2576 0.1668 25193TIP3 H232154 1.633 4.388 9.491 -1.7018 0.3912 1.2124 25194TIP3 OH232155 11.699 2.462 3.832 0.3317 0.3313 -0.3909 25194TIP3 H132156 11.626 2.501 3.784 -0.0767 -0.6118 -0.5630 25194TIP3 H232157 11.686 2.490 3.923 -1.1464 -1.0343 -0.1237 25195TIP3 OH232158 5.839 2.754 3.075 -0.3838 0.0980 -0.0095 25195TIP3 H132159 5.832 2.684 3.140 0.1091 0.0870 0.0343 25195TIP3 H232160 5.917 2.731 3.024 -0.3517 0.4969 -0.1393 25196TIP3 OH232161 5.436 5.419 3.304 -0.3372 0.1023 0.9302 25196TIP3 H132162 5.353 5.393 3.343 -0.2326 1.6258 2.2677 25196TIP3 H232163 5.462 5.498 3.351 1.1447 0.5218 -0.4645 25197TIP3 OH232164 0.718 4.856 2.966 -0.0872 0.0324 0.5337 25197TIP3 H132165 0.715 4.903 2.883 1.4167 3.9289 2.4325 25197TIP3 H232166 0.627 4.851 2.995 -0.5350 -0.6141 -0.8845 25198TIP3 OH232167 7.662 9.061 3.164 -0.3687 -0.2683 -0.3523 25198TIP3 H132168 7.697 9.039 3.250 -0.6757 -0.2254 -0.2170 25198TIP3 H232169 7.653 8.977 3.120 0.7918 -0.2168 -0.7371 25199TIP3 OH232170 3.305 9.889 9.065 -0.1642 -0.0953 -0.2711 25199TIP3 H132171 3.337 9.936 9.143 -1.3818 0.3677 -0.0321 25199TIP3 H232172 3.226 9.844 9.095 -0.1771 -0.5934 -1.0392 25200TIP3 OH232173 5.952 10.565 12.712 0.4351 -0.3264 -0.2517 25200TIP3 H132174 6.041 10.580 12.743 1.0044 0.6783 -2.1948 25200TIP3 H232175 5.956 10.584 12.618 -1.9775 0.4727 -0.2658 25201TIP3 OH232176 9.344 4.713 8.140 -0.2758 0.0772 0.0795 25201TIP3 H132177 9.373 4.801 8.164 -1.9248 0.7047 -0.1172 25201TIP3 H232178 9.424 4.668 8.113 0.6189 1.4631 0.3173 25202TIP3 OH232179 4.926 2.653 10.809 -0.2930 0.1002 0.5433 25202TIP3 H132180 4.907 2.598 10.885 -0.3282 -0.6678 -0.0052 25202TIP3 H232181 4.999 2.609 10.766 -0.6880 0.1687 -0.2119 25203TIP3 OH232182 7.833 8.841 2.881 0.0911 -0.4237 0.9213 25203TIP3 H132183 7.759 8.801 2.927 0.5554 -1.2411 0.9737 25203TIP3 H232184 7.909 8.821 2.935 0.6991 -1.7075 -0.3246 25204TIP3 OH232185 7.307 10.302 0.345 -0.0551 0.0605 -0.5190 25204TIP3 H132186 7.359 10.273 0.270 -1.1482 -1.8579 -0.5842 25204TIP3 H232187 7.329 10.395 0.354 0.3252 0.2830 -3.0199 25205TIP3 OH232188 10.790 2.936 10.779 0.1994 -0.1527 0.6509 25205TIP3 H132189 10.858 2.890 10.729 -0.0265 0.0556 0.1495 25205TIP3 H232190 10.800 3.028 10.756 -0.2929 -0.1262 0.5175 25206TIP3 OH232191 0.115 5.434 8.721 0.0171 0.2266 0.3233 25206TIP3 H132192 0.148 5.516 8.758 -0.7535 1.1687 -1.0063 25206TIP3 H232193 0.174 5.366 8.755 -0.3614 1.0614 2.8879 25207TIP3 OH232194 1.996 7.933 12.524 0.5443 0.0033 -0.4892 25207TIP3 H132195 2.001 7.868 12.594 -0.8647 0.0624 -0.3076 25207TIP3 H232196 1.986 8.017 12.569 1.7941 0.3049 -0.7361 25208TIP3 OH232197 1.565 0.515 0.146 0.0173 -0.7748 0.0798 25208TIP3 H132198 1.500 0.559 0.092 -0.6148 -1.1117 0.5456 25208TIP3 H232199 1.627 0.477 0.084 1.7097 2.3620 -0.3234 25209TIP3 OH232200 4.399 7.546 10.452 0.3472 -0.1116 0.2538 25209TIP3 H132201 4.395 7.626 10.400 2.4555 0.4063 0.7942 25209TIP3 H232202 4.465 7.564 10.519 0.4323 -2.0826 0.7649 25210TIP3 OH232203 11.334 6.389 10.152 0.5302 -0.2004 -0.1791 25210TIP3 H132204 11.396 6.316 10.145 1.2819 0.5116 -1.0911 25210TIP3 H232205 11.372 6.445 10.220 -0.8372 -1.3709 1.6573 25211TIP3 OH232206 7.712 11.766 1.295 0.2956 -0.6167 0.0572 25211TIP3 H132207 7.659 11.697 1.255 1.8710 -1.1886 -1.1677 25211TIP3 H232208 7.649 11.834 1.320 -1.2674 -2.3616 1.0689 25212TIP3 OH232209 7.903 1.090 3.009 -0.3409 0.1693 0.5229 25212TIP3 H132210 7.913 1.015 2.950 -0.1635 0.9517 -0.4603 25212TIP3 H232211 7.956 1.067 3.086 0.3132 -0.3972 -0.0849 25213TIP3 OH232212 4.199 8.244 0.277 -1.0289 0.3968 0.3811 25213TIP3 H132213 4.248 8.294 0.343 0.6114 -0.3053 -0.2659 25213TIP3 H232214 4.121 8.297 0.262 -2.0707 0.0539 3.6794 25214TIP3 OH232215 7.440 2.905 8.118 -0.2546 -0.0740 -0.3331 25214TIP3 H132216 7.427 2.984 8.066 2.2399 -0.0188 -0.9904 25214TIP3 H232217 7.463 2.837 8.055 -1.7085 -1.2056 0.2921 25215TIP3 OH232218 9.848 10.982 9.242 -0.0041 -0.1353 -0.1533 25215TIP3 H132219 9.789 10.913 9.271 -0.1530 -0.9639 -2.2625 25215TIP3 H232220 9.850 11.045 9.314 -1.3415 -1.4105 1.0364 25216TIP3 OH232221 7.557 10.651 11.855 0.4160 0.2751 0.6824 25216TIP3 H132222 7.514 10.734 11.875 -2.2382 -0.9284 0.3965 25216TIP3 H232223 7.493 10.584 11.879 1.6353 -1.6266 -1.0119 25217TIP3 OH232224 11.803 11.048 0.733 -0.0728 0.2941 -0.2637 25217TIP3 H132225 11.839 10.962 0.714 -0.5651 -0.1344 0.6677 25217TIP3 H232226 11.853 11.108 0.678 1.5812 -0.3583 0.4641 25218TIP3 OH232227 4.583 2.378 3.375 -0.3557 -0.3882 -0.1658 25218TIP3 H132228 4.497 2.419 3.384 -0.2104 -0.0343 -0.4039 25218TIP3 H232229 4.629 2.431 3.311 -0.1940 -0.9634 -0.5369 25219TIP3 OH232230 6.020 2.953 10.609 -0.3737 0.0457 -0.8543 25219TIP3 H132231 6.048 2.872 10.652 3.8375 0.8639 -1.5948 25219TIP3 H232232 5.955 2.991 10.670 -0.3901 -2.4999 0.8652 25220TIP3 OH232233 3.757 4.432 11.591 0.6882 -0.2373 0.0542 25220TIP3 H132234 3.698 4.487 11.540 0.1417 -1.9508 -1.2870 25220TIP3 H232235 3.845 4.466 11.572 0.3536 0.2326 -0.6776 25221TIP3 OH232236 1.769 8.410 3.060 0.1451 -0.1055 -0.4436 25221TIP3 H132237 1.828 8.449 2.995 0.7585 1.7845 1.1469 25221TIP3 H232238 1.802 8.441 3.144 -1.6349 -1.0851 0.6865 25222TIP3 OH232239 11.297 1.536 3.339 0.0369 0.2400 0.3140 25222TIP3 H132240 11.385 1.532 3.377 0.1054 0.2161 0.1536 25222TIP3 H232241 11.298 1.472 3.268 1.2834 3.1934 -2.5706 25223TIP3 OH232242 1.854 4.954 10.282 -0.4479 0.1207 0.1855 25223TIP3 H132243 1.906 4.874 10.276 -1.2818 -0.5306 1.3442 25223TIP3 H232244 1.918 5.025 10.277 0.5822 -0.6628 1.7331 25224TIP3 OH232245 7.452 6.061 11.931 0.3607 -0.3680 -0.3597 25224TIP3 H132246 7.517 6.100 11.872 1.7208 0.4925 1.5880 25224TIP3 H232247 7.503 6.009 11.992 -0.8530 -0.2037 0.8406 25225TIP3 OH232248 2.271 5.019 11.013 0.2398 -0.3647 -0.1759 25225TIP3 H132249 2.254 5.074 11.089 0.2193 -1.4148 0.6042 25225TIP3 H232250 2.349 4.968 11.036 0.5325 -0.3478 -1.0638 25226TIP3 OH232251 0.097 3.329 3.026 -0.0071 -0.0701 -0.2711 25226TIP3 H132252 0.003 3.323 3.038 -0.1862 1.5411 -0.6231 25226TIP3 H232253 0.134 3.330 3.114 -0.1514 -2.2343 -0.1266 25227TIP3 OH232254 4.777 2.653 0.665 0.3238 0.2323 0.0370 25227TIP3 H132255 4.692 2.610 0.677 -0.2340 1.3347 0.2179 25227TIP3 H232256 4.841 2.587 0.691 -0.4438 -0.7977 -0.5748 25228TIP3 OH232257 7.824 10.416 3.631 0.4864 -0.3380 0.3022 25228TIP3 H132258 7.856 10.473 3.561 0.1984 -1.1680 -0.5328 25228TIP3 H232259 7.844 10.327 3.601 -3.9031 -1.0917 -1.0988 25229TIP3 OH232260 7.176 8.485 4.704 0.2720 0.0260 0.9708 25229TIP3 H132261 7.186 8.414 4.641 -2.1420 1.1926 -0.9163 25229TIP3 H232262 7.244 8.548 4.680 1.6335 -1.0678 1.8677 25230TIP3 OH232263 2.776 9.124 11.723 -0.1366 0.0626 -0.1036 25230TIP3 H132264 2.846 9.145 11.661 -0.1985 0.2756 -0.1013 25230TIP3 H232265 2.746 9.209 11.755 1.3240 -0.0530 1.8163 25231TIP3 OH232266 5.686 1.053 8.710 -0.5927 -0.2106 0.8520 25231TIP3 H132267 5.767 1.039 8.660 0.4695 0.9283 2.1749 25231TIP3 H232268 5.629 0.981 8.684 0.0226 0.1384 -1.7356 25232TIP3 OH232269 8.739 3.392 3.014 0.1490 -0.3622 0.1662 25232TIP3 H132270 8.709 3.433 2.933 -1.3808 0.4692 1.1014 25232TIP3 H232271 8.662 3.395 3.071 1.3986 -0.2603 1.8982 25233TIP3 OH232272 7.511 4.875 1.069 0.6788 -0.3026 0.6867 25233TIP3 H132273 7.541 4.805 1.127 0.4619 -0.4709 0.5986 25233TIP3 H232274 7.577 4.944 1.079 0.0696 0.1199 1.9526 25234TIP3 OH232275 11.841 10.226 1.802 -0.1908 0.0350 -0.1413 25234TIP3 H132276 11.810 10.184 1.722 -0.5715 -1.2733 0.6527 25234TIP3 H232277 11.837 10.157 1.868 -2.1734 1.6361 1.5801 25235TIP3 OH232278 10.192 10.813 8.677 -0.0955 -0.0133 -0.0215 25235TIP3 H132279 10.190 10.811 8.772 0.0335 1.2750 0.0267 25235TIP3 H232280 10.281 10.842 8.656 -0.4821 0.8708 -0.4915 25236TIP3 OH232281 10.414 6.788 11.780 0.0640 1.0363 -0.0647 25236TIP3 H132282 10.465 6.708 11.796 -1.0110 0.1616 -0.9106 25236TIP3 H232283 10.323 6.759 11.784 -0.3250 2.0731 -1.1828 25237TIP3 OH232284 11.069 8.212 8.131 0.4910 0.3053 0.0577 25237TIP3 H132285 11.081 8.118 8.150 0.4401 0.5277 1.2962 25237TIP3 H232286 11.066 8.253 8.218 -1.1112 1.2645 -0.4202 25238TIP3 OH232287 6.324 4.332 11.432 -0.6673 -0.0248 -0.1848 25238TIP3 H132288 6.352 4.343 11.342 0.3240 1.2775 0.2565 25238TIP3 H232289 6.340 4.417 11.473 0.7824 -1.1294 1.7040 25239TIP3 OH232290 3.231 9.614 9.889 -0.1934 0.5598 -0.3329 25239TIP3 H132291 3.306 9.628 9.948 0.5065 1.0436 -1.3008 25239TIP3 H232292 3.262 9.547 9.828 -1.1638 -0.4564 0.2427 25240TIP3 OH232293 6.862 2.525 9.539 -0.7823 -0.2824 0.0149 25240TIP3 H132294 6.924 2.476 9.484 0.0912 0.9850 -0.1620 25240TIP3 H232295 6.917 2.579 9.595 -1.7168 1.5581 -0.7753 25241TIP3 OH232296 0.602 8.966 0.241 0.0837 0.3727 -0.0747 25241TIP3 H132297 0.556 8.907 0.300 -0.8380 -0.8727 -1.9115 25241TIP3 H232298 0.551 9.048 0.245 -1.4266 -0.4791 -0.8910 25242TIP3 OH232299 9.899 1.573 3.245 0.1318 0.0913 -0.0394 25242TIP3 H132300 9.869 1.590 3.334 0.4553 0.1296 0.0625 25242TIP3 H232301 9.819 1.575 3.192 -0.0339 0.2720 0.2171 25243TIP3 OH232302 10.129 5.658 10.937 -0.3876 0.1900 0.3555 25243TIP3 H132303 10.166 5.737 10.897 -1.1024 0.6579 0.5881 25243TIP3 H232304 10.096 5.607 10.864 1.3278 -0.5800 0.0798 25244TIP3 OH232305 7.583 0.637 1.448 0.3650 0.0626 0.0956 25244TIP3 H132306 7.497 0.660 1.412 0.7137 -0.5222 -1.1488 25244TIP3 H232307 7.577 0.544 1.467 1.1915 -0.3159 -1.4004 25245TIP3 OH232308 0.041 10.048 7.961 -0.7505 0.1825 -0.2583 25245TIP3 H132309 0.116 10.093 7.999 -1.6695 0.5812 1.1808 25245TIP3 H232310 0.012 10.105 7.890 0.6973 -0.3265 -1.3123 25246TIP3 OH232311 8.720 10.886 0.120 0.3336 -0.5753 -1.0421 25246TIP3 H132312 8.749 10.967 0.162 -1.4765 -0.1574 -0.5297 25246TIP3 H232313 8.627 10.879 0.142 0.4614 -2.8644 -0.9851 25247TIP3 OH232314 3.481 7.962 0.270 0.0461 0.1994 0.5091 25247TIP3 H132315 3.565 8.006 0.254 -0.3767 1.0566 0.6058 25247TIP3 H232316 3.500 7.869 0.258 1.2903 0.2727 1.7179 25248TIP3 OH232317 8.755 8.538 10.473 0.1752 -0.0269 0.1301 25248TIP3 H132318 8.756 8.445 10.449 0.6563 -0.0821 0.3549 25248TIP3 H232319 8.838 8.552 10.519 0.1666 0.5455 -0.0204 25249TIP3 OH232320 6.972 8.631 11.185 0.0919 0.2450 0.5733 25249TIP3 H132321 6.995 8.579 11.262 0.0390 -1.1260 -0.3062 25249TIP3 H232322 6.963 8.567 11.115 -2.7603 1.0972 0.0502 25250TIP3 OH232323 8.316 5.272 9.960 -0.2633 0.0684 0.1809 25250TIP3 H132324 8.386 5.338 9.956 -0.5237 0.4459 1.5337 25250TIP3 H232325 8.305 5.254 10.053 -0.3195 -1.7874 -0.1586 25251TIP3 OH232326 9.301 7.981 1.202 0.3962 0.3460 0.3370 25251TIP3 H132327 9.395 7.981 1.219 0.3072 -0.1867 0.9183 25251TIP3 H232328 9.269 7.903 1.248 -0.3002 0.4168 -0.0101 25252TIP3 OH232329 2.803 5.636 9.248 -0.1978 0.2075 0.0374 25252TIP3 H132330 2.859 5.633 9.325 -1.5726 -0.0855 1.0790 25252TIP3 H232331 2.837 5.567 9.190 0.3631 -0.1155 0.7433 25253TIP3 OH232332 9.544 9.691 1.039 -0.1587 0.2364 0.2389 25253TIP3 H132333 9.543 9.785 1.058 -0.5087 -0.1420 2.4042 25253TIP3 H232334 9.511 9.651 1.119 0.1493 -1.7593 -0.5856 25254TIP3 OH232335 0.439 6.000 12.474 0.1081 0.8005 -0.6348 25254TIP3 H132336 0.514 6.010 12.416 0.1351 0.7536 -0.6089 25254TIP3 H232337 0.438 5.907 12.497 -0.2065 0.7179 -0.9652 25255TIP3 OH232338 10.172 6.842 12.093 0.3720 0.5989 0.1461 25255TIP3 H132339 10.261 6.877 12.102 0.3077 0.7964 0.0327 25255TIP3 H232340 10.170 6.807 12.004 0.6156 -0.2135 0.4582 25256TIP3 OH232341 0.378 3.745 12.837 0.4021 -0.4420 0.3583 25256TIP3 H132342 0.391 3.839 12.853 0.2369 -0.1598 -1.0303 25256TIP3 H232343 0.297 3.740 12.786 0.4035 -1.3425 0.4271 25257TIP3 OH232344 10.188 4.166 10.980 0.3344 0.3046 0.0542 25257TIP3 H132345 10.178 4.088 11.035 0.8871 -1.5898 -2.3831 25257TIP3 H232346 10.264 4.149 10.926 -0.5885 1.7384 -1.8247 25258TIP3 OH232347 0.043 5.352 12.358 0.6324 0.5260 -0.7177 25258TIP3 H132348 0.122 5.404 12.347 0.0941 1.3457 -0.8302 25258TIP3 H232349 -0.029 5.414 12.341 -0.1261 0.5042 1.9040 25259TIP3 OH232350 5.226 7.778 0.893 0.3821 -0.3453 -0.6795 25259TIP3 H132351 5.174 7.798 0.971 0.1866 -2.6597 -0.1217 25259TIP3 H232352 5.177 7.815 0.820 0.6067 1.9403 0.2622 25260TIP3 OH232353 0.910 4.158 10.463 -0.1252 -0.7262 -0.1832 25260TIP3 H132354 0.869 4.071 10.457 0.4450 -1.0773 0.7122 25260TIP3 H232355 0.983 4.145 10.523 -0.4519 0.5318 0.5105 25261TIP3 OH232356 0.666 2.910 3.433 -0.0814 0.5505 0.4304 25261TIP3 H132357 0.618 2.993 3.433 -1.0279 0.0706 2.2648 25261TIP3 H232358 0.621 2.857 3.499 0.2024 -1.6125 -1.0232 25262TIP3 OH232359 5.122 4.852 2.880 -0.5115 0.1315 -0.0346 25262TIP3 H132360 5.161 4.903 2.952 0.9494 -2.0916 0.8683 25262TIP3 H232361 5.035 4.889 2.869 -1.3091 -0.1813 3.7913 25263TIP3 OH232362 7.904 10.903 9.666 0.1042 -0.1153 0.2879 25263TIP3 H132363 7.893 10.818 9.623 -0.3128 -0.5602 1.2489 25263TIP3 H232364 7.919 10.882 9.758 -0.9354 0.8857 0.7112 25264TIP3 OH232365 10.832 1.706 12.807 -0.7547 0.5250 -0.0409 25264TIP3 H132366 10.750 1.731 12.765 -0.2104 -0.2355 -1.6272 25264TIP3 H232367 10.900 1.753 12.759 0.1171 -2.3715 -1.8946 25265TIP3 OH232368 4.254 7.362 4.266 -0.1327 0.1890 0.1097 25265TIP3 H132369 4.277 7.270 4.280 -0.2826 0.0702 -0.3993 25265TIP3 H232370 4.256 7.373 4.171 1.8344 1.2270 0.2191 25266TIP3 OH232371 9.465 6.288 10.770 -0.3334 0.1740 -0.1598 25266TIP3 H132372 9.389 6.235 10.793 0.2993 -1.7467 -2.1983 25266TIP3 H232373 9.448 6.317 10.681 -0.5228 3.3174 0.7918 25267TIP3 OH232374 9.515 5.513 10.811 -0.0955 -0.0371 0.0200 25267TIP3 H132375 9.435 5.555 10.842 -1.2725 -2.7048 0.8318 25267TIP3 H232376 9.518 5.533 10.717 -1.3409 0.6152 0.1046 25268TIP3 OH232377 1.020 6.144 0.075 -0.2481 0.2938 -0.2680 25268TIP3 H132378 0.976 6.078 0.021 -0.2540 1.3394 -1.5670 25268TIP3 H232379 0.955 6.167 0.142 -0.3692 -0.7382 -0.0055 25269TIP3 OH232380 6.962 10.555 1.111 -0.3914 0.2001 0.3667 25269TIP3 H132381 6.887 10.595 1.154 -0.4578 1.4031 -0.7971 25269TIP3 H232382 6.946 10.567 1.018 0.7549 -0.4550 0.0563 25270TIP3 OH232383 0.320 7.879 11.796 0.1023 0.2263 0.0340 25270TIP3 H132384 0.294 7.956 11.848 -2.7381 -0.9056 0.4396 25270TIP3 H232385 0.309 7.907 11.705 0.0975 0.6083 0.1475 25271TIP3 OH232386 7.761 4.135 4.426 -0.1269 0.2314 -0.1915 25271TIP3 H132387 7.748 4.194 4.352 -1.3782 0.3620 0.1117 25271TIP3 H232388 7.696 4.066 4.413 1.6992 -1.4588 -0.8707 25272TIP3 OH232389 1.236 5.150 2.867 -0.1356 -0.2855 -0.2500 25272TIP3 H132390 1.201 5.076 2.916 -0.8370 -0.0988 -0.4516 25272TIP3 H232391 1.177 5.222 2.888 2.0522 0.9709 2.0646 25273TIP3 OH232392 10.436 2.717 3.446 0.9722 0.8716 0.1144 25273TIP3 H132393 10.473 2.792 3.400 1.4189 0.1728 -0.6988 25273TIP3 H232394 10.457 2.732 3.538 0.1201 2.2626 0.0920 25274TIP3 OH232395 7.779 1.777 3.088 0.2930 -0.4179 0.5045 25274TIP3 H132396 7.797 1.684 3.071 0.1197 -0.5465 1.0002 25274TIP3 H232397 7.690 1.790 3.057 0.9384 0.0432 -1.2774 25275TIP3 OH232398 4.897 0.825 8.744 0.5105 -0.0839 0.4946 25275TIP3 H132399 4.976 0.818 8.690 -0.8788 -1.1623 -1.5226 25275TIP3 H232400 4.894 0.917 8.770 1.3428 0.4444 -1.1419 25276TIP3 OH232401 3.866 8.230 3.929 -0.2429 -0.1983 0.0564 25276TIP3 H132402 3.886 8.152 3.981 0.1504 0.2989 0.6807 25276TIP3 H232403 3.776 8.218 3.901 -0.8660 0.0165 1.8176 25277TIP3 OH232404 1.603 3.549 2.438 -0.2903 -0.2584 -0.1760 25277TIP3 H132405 1.658 3.474 2.418 -0.8711 -0.5493 -0.7622 25277TIP3 H232406 1.658 3.607 2.489 -0.4528 -2.0130 2.1495 25278TIP3 OH232407 8.945 5.108 9.624 -0.2275 0.8025 0.2687 25278TIP3 H132408 9.006 5.166 9.669 0.2550 -0.0716 0.7537 25278TIP3 H232409 8.874 5.093 9.686 -0.1014 0.4739 0.3378 25279TIP3 OH232410 0.879 9.625 2.179 -0.0261 0.0127 0.9163 25279TIP3 H132411 0.932 9.607 2.101 1.1432 -1.2467 1.9462 25279TIP3 H232412 0.814 9.689 2.150 0.9387 0.2462 -0.8514 25280TIP3 OH232413 9.806 1.461 0.612 0.0253 -0.4635 -0.6322 25280TIP3 H132414 9.832 1.371 0.633 -1.3872 -0.9412 -0.8900 25280TIP3 H232415 9.753 1.453 0.533 -1.9965 0.3256 0.5971 25281TIP3 OH232416 3.049 5.829 11.042 -0.2178 -0.2198 0.3083 25281TIP3 H132417 3.002 5.880 11.108 1.4398 0.7486 0.8164 25281TIP3 H232418 3.121 5.788 11.091 0.8447 0.2443 -0.8137 25282TIP3 OH232419 7.600 5.943 11.006 0.3133 -0.4337 -0.0694 25282TIP3 H132420 7.505 5.938 11.004 0.1329 -0.5034 3.0350 25282TIP3 H232421 7.623 6.001 10.934 -2.4462 2.8928 1.4568 25283TIP3 OH232422 0.228 7.720 0.040 -0.3946 -0.0863 -0.1740 25283TIP3 H132423 0.291 7.740 -0.030 -0.5061 0.2930 -0.1649 25283TIP3 H232424 0.165 7.792 0.037 -0.1562 0.1562 0.6030 25284TIP3 OH232425 1.127 2.333 1.647 -0.6270 0.2183 0.8407 25284TIP3 H132426 1.134 2.375 1.561 -0.8071 -1.5832 -0.1076 25284TIP3 H232427 1.111 2.405 1.708 1.1813 1.7519 -0.3762 25285TIP3 OH232428 11.190 5.672 0.166 -0.2617 0.4488 -0.0412 25285TIP3 H132429 11.129 5.654 0.094 1.3322 0.8186 -1.5505 25285TIP3 H232430 11.238 5.750 0.138 1.4060 -0.2531 0.7574 25286TIP3 OH232431 8.937 4.215 12.493 0.1027 0.4427 0.0141 25286TIP3 H132432 8.946 4.284 12.559 0.1448 0.3317 0.1226 25286TIP3 H232433 8.847 4.224 12.462 -0.5080 -0.6988 1.3954 25287TIP3 OH232434 1.078 1.787 1.704 0.3212 0.5283 0.1878 25287TIP3 H132435 1.055 1.768 1.613 -1.2322 -1.0341 0.8582 25287TIP3 H232436 1.139 1.717 1.727 -0.6018 -0.0636 0.8442 25288TIP3 OH232437 11.879 6.034 9.328 -0.0776 -0.1735 0.1906 25288TIP3 H132438 11.908 5.972 9.395 -0.1882 -0.5426 -0.0966 25288TIP3 H232439 11.876 5.981 9.248 -2.6224 -0.4396 0.4020 25289TIP3 OH232440 10.517 1.254 9.723 0.7218 0.4727 -0.2092 25289TIP3 H132441 10.519 1.167 9.684 -0.3945 -0.0858 0.9267 25289TIP3 H232442 10.432 1.290 9.697 1.4438 1.5250 -1.2376 25290TIP3 OH232443 1.733 9.953 3.339 0.0802 -0.4606 0.1193 25290TIP3 H132444 1.715 10.034 3.387 -0.9485 -0.1046 -0.8117 25290TIP3 H232445 1.738 9.981 3.247 0.5393 -1.3333 -0.1336 25291TIP3 OH232446 1.513 6.980 10.403 -0.4947 -0.2212 -0.6297 25291TIP3 H132447 1.522 6.911 10.338 0.6663 -0.0659 -0.6648 25291TIP3 H232448 1.549 7.058 10.360 0.8389 -0.2482 0.3794 25292TIP3 OH232449 8.172 6.747 9.236 -0.4418 -0.0202 -0.5107 25292TIP3 H132450 8.192 6.830 9.193 0.5770 -1.2158 -2.5188 25292TIP3 H232451 8.077 6.748 9.246 -0.4319 1.4465 -0.3224 25293TIP3 OH232452 0.162 4.581 8.436 -0.1284 0.4489 0.1254 25293TIP3 H132453 0.207 4.546 8.513 -1.9005 1.7496 1.8484 25293TIP3 H232454 0.160 4.675 8.450 -0.1780 0.7580 -1.7307 25294TIP3 OH232455 3.866 11.901 0.427 -0.6146 -0.1324 0.1858 25294TIP3 H132456 3.920 11.904 0.349 -2.7778 3.3313 -1.3865 25294TIP3 H232457 3.811 11.823 0.415 3.8915 -4.1788 2.1442 25295TIP3 OH232458 2.537 9.200 2.968 0.2810 0.6950 0.0426 25295TIP3 H132459 2.523 9.254 3.045 0.2766 1.4222 -0.4536 25295TIP3 H232460 2.623 9.225 2.936 0.5373 -0.0339 0.1497 25296TIP3 OH232461 10.400 0.928 12.795 -1.0114 0.1323 0.7610 25296TIP3 H132462 10.463 0.986 12.837 -0.3153 -1.7679 2.5607 25296TIP3 H232463 10.453 0.872 12.738 -1.0425 -1.2013 1.9657 25297TIP3 OH232464 5.738 11.375 9.948 0.0902 -0.4467 -0.2586 25297TIP3 H132465 5.779 11.326 9.877 -0.4649 -1.1339 -0.1165 25297TIP3 H232466 5.700 11.308 10.005 -0.2328 0.1309 0.2212 25298TIP3 OH232467 5.173 11.186 11.905 -0.2296 -0.1286 -0.6516 25298TIP3 H132468 5.257 11.228 11.889 -1.0830 1.7083 -0.5402 25298TIP3 H232469 5.109 11.245 11.866 -1.6511 -0.2436 1.3536 25299TIP3 OH232470 5.714 9.925 11.970 -0.4530 0.3542 0.4356 25299TIP3 H132471 5.741 9.929 12.062 0.8910 2.4660 0.0350 25299TIP3 H232472 5.619 9.916 11.973 -0.5940 1.7129 2.0944 25300TIP3 OH232473 10.932 10.877 10.293 0.0874 -0.0922 -0.3470 25300TIP3 H132474 10.942 10.857 10.200 0.3432 0.9299 -0.5637 25300TIP3 H232475 10.928 10.973 10.296 0.1661 -0.1075 0.7030 25301TIP3 OH232476 3.164 1.776 8.458 0.6740 0.4538 -0.3463 25301TIP3 H132477 3.072 1.794 8.438 -0.4319 -2.1077 1.8008 25301TIP3 H232478 3.209 1.779 8.373 -1.4552 1.3284 -1.5032 25302TIP3 OH232479 5.138 0.473 8.322 -0.0772 -0.5280 -0.0534 25302TIP3 H132480 5.168 0.515 8.403 0.8000 -1.2846 0.0218 25302TIP3 H232481 5.143 0.379 8.340 -0.8163 -0.6923 -0.6564 25303TIP3 OH232482 0.826 6.632 10.925 -0.2558 0.4531 0.3314 25303TIP3 H132483 0.735 6.608 10.944 -0.5255 1.9549 1.0178 25303TIP3 H232484 0.837 6.609 10.832 -1.0335 -0.5890 0.4689 25304TIP3 OH232485 7.457 11.364 3.549 0.6730 -0.0091 0.3297 25304TIP3 H132486 7.428 11.351 3.458 0.2833 -0.6630 0.5388 25304TIP3 H232487 7.542 11.318 3.553 -0.4104 -2.1011 0.8999 25305TIP3 OH232488 2.625 4.187 1.178 0.1406 1.1817 -0.2770 25305TIP3 H132489 2.588 4.267 1.216 -0.4521 -0.5741 3.1424 25305TIP3 H232490 2.699 4.165 1.235 0.3258 -0.6983 -1.1803 25306TIP3 OH232491 10.022 8.896 1.594 0.2005 0.0575 -0.4511 25306TIP3 H132492 10.002 8.977 1.642 0.9155 -0.3202 0.5118 25306TIP3 H232493 9.941 8.846 1.596 -0.0785 0.4953 -0.5542 25307TIP3 OH232494 11.199 3.104 11.974 0.4981 0.2715 0.0096 25307TIP3 H132495 11.201 3.148 12.059 -0.8444 -0.3495 0.3902 25307TIP3 H232496 11.235 3.168 11.913 -0.9312 1.7431 0.6210 25308TIP3 OH232497 4.260 7.717 4.032 0.5060 0.2491 -0.1679 25308TIP3 H132498 4.240 7.807 4.004 1.6219 0.2126 -1.1397 25308TIP3 H232499 4.340 7.725 4.083 0.7034 -0.2298 -0.4037 25309TIP3 OH232500 1.706 0.103 3.465 0.3122 0.6342 0.3031 25309TIP3 H132501 1.612 0.114 3.475 0.1452 0.1393 -0.5584 25309TIP3 H232502 1.744 0.183 3.500 -0.3979 0.6227 1.1163 25310TIP3 OH232503 5.411 1.626 10.994 0.3376 0.0733 -0.1510 25310TIP3 H132504 5.358 1.559 10.950 1.7428 -1.2640 0.1086 25310TIP3 H232505 5.391 1.615 11.087 -1.5867 1.9866 -0.2430 25311TIP3 OH232506 5.439 11.663 2.109 -0.7250 0.2150 -0.3376 25311TIP3 H132507 5.436 11.635 2.017 -1.7943 2.8134 -1.2003 25311TIP3 H232508 5.512 11.615 2.146 1.2663 0.7551 -3.2073 25312TIP3 OH232509 2.219 3.688 11.771 -0.1328 -0.2697 -0.4289 25312TIP3 H132510 2.151 3.625 11.746 -0.6326 -0.2691 0.8572 25312TIP3 H232511 2.198 3.710 11.862 0.0659 1.7155 -0.8387 25313TIP3 OH232512 4.781 10.426 3.558 0.1267 0.2191 0.1888 25313TIP3 H132513 4.700 10.427 3.608 0.3268 -0.6035 0.5505 25313TIP3 H232514 4.782 10.509 3.511 -1.1977 -0.0096 -0.2672 25314TIP3 OH232515 3.926 5.443 1.110 -0.5051 0.0304 0.2871 25314TIP3 H132516 3.839 5.476 1.092 -0.7821 0.8628 2.7288 25314TIP3 H232517 3.913 5.352 1.136 -0.2154 -0.8538 -2.3808 25315TIP3 OH232518 7.294 7.714 2.557 0.0017 -0.2700 0.4217 25315TIP3 H132519 7.288 7.619 2.551 -1.0176 -0.2779 1.2325 25315TIP3 H232520 7.230 7.746 2.493 -2.3762 -0.2237 2.6432 25316TIP3 OH232521 3.980 4.936 11.813 -0.1942 -0.8453 -0.0577 25316TIP3 H132522 3.978 4.844 11.790 1.4998 -0.8822 -0.1971 25316TIP3 H232523 4.069 4.951 11.846 -0.8276 0.4521 1.2050 25317TIP3 OH232524 10.180 10.812 8.939 -0.0102 0.1440 0.1416 25317TIP3 H132525 10.184 10.902 8.971 2.5943 0.0255 0.3674 25317TIP3 H232526 10.166 10.759 9.017 1.2792 0.1976 0.4310 25318TIP3 OH232527 0.456 7.048 8.360 0.0601 -0.5648 0.2287 25318TIP3 H132528 0.367 7.052 8.323 0.0531 -1.4123 0.1151 25318TIP3 H232529 0.454 6.970 8.416 0.7009 -0.5237 0.3085 25319TIP3 OH232530 0.896 1.264 9.993 -0.8999 0.1632 -0.3504 25319TIP3 H132531 0.848 1.327 9.941 1.2473 1.2398 -1.1318 25319TIP3 H232532 0.983 1.259 9.952 -0.1848 -1.3866 1.1977 25320TIP3 OH232533 10.167 2.887 11.697 -0.2279 0.2527 -0.2483 25320TIP3 H132534 10.260 2.879 11.677 -0.5295 -0.9892 -1.3111 25320TIP3 H232535 10.155 2.978 11.723 1.4422 0.2042 0.8310 25321TIP3 OH232536 8.452 9.509 0.739 -0.0045 0.0491 -0.4991 25321TIP3 H132537 8.535 9.526 0.695 -1.3884 -0.8343 -3.7692 25321TIP3 H232538 8.430 9.592 0.781 1.3782 1.0683 -1.6728 25322TIP3 OH232539 10.602 8.621 1.561 0.3945 -0.0869 -0.6594 25322TIP3 H132540 10.674 8.575 1.517 0.9608 -0.6693 0.8365 25322TIP3 H232541 10.642 8.702 1.594 0.3515 -0.3607 0.0764 25323TIP3 OH232542 1.696 2.239 11.804 -0.4481 -0.3874 0.0772 25323TIP3 H132543 1.619 2.183 11.795 -0.2837 -0.4429 -1.0945 25323TIP3 H232544 1.663 2.328 11.796 -0.8341 -0.1873 2.7328 25324TIP3 OH232545 6.332 3.369 9.160 0.0063 -0.2433 0.1580 25324TIP3 H132546 6.284 3.418 9.093 0.5399 -1.6299 -1.2956 25324TIP3 H232547 6.326 3.278 9.132 2.2441 -0.6164 0.6962 25325TIP3 OH232548 11.596 1.977 0.163 0.1529 0.0975 0.6434 25325TIP3 H132549 11.529 1.963 0.096 -0.1910 1.6717 0.6315 25325TIP3 H232550 11.673 2.006 0.115 0.0875 0.6578 0.8789 25326TIP3 OH232551 2.891 5.742 1.088 -0.0718 -0.2469 0.4944 25326TIP3 H132552 2.898 5.806 1.017 0.7144 -0.0749 0.7157 25326TIP3 H232553 2.927 5.661 1.052 -0.5717 -0.4184 0.3846 25327TIP3 OH232554 8.361 10.597 0.898 0.1761 -0.4289 -0.4047 25327TIP3 H132555 8.419 10.597 0.822 -0.5449 -2.2191 -1.0189 25327TIP3 H232556 8.279 10.557 0.866 -0.9325 0.8102 0.7666 25328TIP3 OH232557 1.771 6.835 1.456 -0.1435 0.4564 0.6759 25328TIP3 H132558 1.749 6.838 1.549 1.5214 -3.2906 1.3821 25328TIP3 H232559 1.821 6.754 1.446 -1.3257 0.0354 -3.7457 25329TIP3 OH232560 7.155 2.792 2.512 -0.0935 0.3555 0.5835 25329TIP3 H132561 7.115 2.802 2.426 -0.5551 0.4561 0.8057 25329TIP3 H232562 7.082 2.798 2.573 -0.5397 -4.0366 0.8341 25330TIP3 OH232563 0.294 1.933 9.525 -0.4616 -0.3796 0.8004 25330TIP3 H132564 0.333 1.885 9.452 -0.5257 0.0218 0.4993 25330TIP3 H232565 0.200 1.929 9.509 -0.3792 1.7608 -0.4591 25331TIP3 OH232566 8.709 2.786 12.432 -0.1141 -0.4512 0.2407 25331TIP3 H132567 8.672 2.873 12.447 0.1156 -0.5318 1.3113 25331TIP3 H232568 8.776 2.799 12.365 -0.3204 0.1335 0.1462 25332TIP3 OH232569 3.750 11.611 4.002 0.0244 0.4437 0.4662 25332TIP3 H132570 3.752 11.659 3.919 -2.4760 0.4795 0.3466 25332TIP3 H232571 3.656 11.601 4.022 0.5078 -1.6739 2.0764 25333TIP3 OH232572 5.005 1.612 2.407 -0.6414 -0.3136 -0.4119 25333TIP3 H132573 5.066 1.660 2.462 -1.3410 0.8651 -0.6442 25333TIP3 H232574 5.026 1.520 2.424 2.2424 -0.0133 -1.6242 25334TIP3 OH232575 -0.003 10.563 11.843 0.5015 0.0755 0.1493 25334TIP3 H132576 -0.032 10.481 11.803 2.7197 -0.1840 -1.1350 25334TIP3 H232577 0.074 10.539 11.894 1.1888 1.3164 -0.2449 25335TIP3 OH232578 1.222 11.009 9.597 -0.2001 0.7833 0.2492 25335TIP3 H132579 1.149 11.019 9.535 -1.4129 -0.7018 1.3654 25335TIP3 H232580 1.300 11.012 9.542 -1.2549 -1.3627 -1.5490 25336TIP3 OH232581 7.971 8.748 10.121 -0.1661 -0.0542 0.1442 25336TIP3 H132582 8.057 8.707 10.124 0.7495 1.7886 0.8711 25336TIP3 H232583 7.948 8.747 10.028 1.7058 1.4094 -0.4021 25337TIP3 OH232584 11.247 3.096 4.886 0.3652 -0.0569 0.3004 25337TIP3 H132585 11.181 3.135 4.828 -0.3191 0.1580 1.2041 25337TIP3 H232586 11.321 3.078 4.828 -0.7991 -1.1656 -0.9427 25338TIP3 OH232587 2.287 8.328 2.650 0.3920 0.1304 -0.2185 25338TIP3 H132588 2.295 8.235 2.670 0.8159 -0.3889 -2.5233 25338TIP3 H232589 2.277 8.332 2.554 1.0969 2.4909 -0.2695 25339TIP3 OH232590 10.869 8.980 3.821 -0.2004 0.1295 0.7798 25339TIP3 H132591 10.923 8.936 3.756 -2.7671 0.3104 -1.6252 25339TIP3 H232592 10.842 8.910 3.881 -2.1818 -1.2497 -1.5494 25340TIP3 OH232593 1.381 2.156 0.571 -0.2822 0.2636 0.2633 25340TIP3 H132594 1.312 2.181 0.633 -0.4551 -3.1353 1.6262 25340TIP3 H232595 1.459 2.145 0.626 -0.4601 -2.9155 0.0566 25341TIP3 OH232596 0.435 7.547 10.584 -0.1025 0.1399 -0.6081 25341TIP3 H132597 0.472 7.461 10.564 0.3464 0.3222 -0.5787 25341TIP3 H232598 0.445 7.556 10.679 1.7927 1.0833 -0.8440 25342TIP3 OH232599 0.331 2.571 11.093 0.4239 -0.9115 0.0966 25342TIP3 H132600 0.258 2.521 11.056 0.2981 0.4650 -1.6285 25342TIP3 H232601 0.397 2.504 11.115 -0.8871 -2.0693 0.6511 25343TIP3 OH232602 7.883 1.882 12.325 -0.1273 -0.6190 -0.3989 25343TIP3 H132603 7.920 1.814 12.381 1.1347 -0.5060 -1.0676 25343TIP3 H232604 7.820 1.837 12.270 0.8775 -1.3213 -1.0096 25344TIP3 OH232605 8.065 11.723 12.078 -0.2121 0.6232 0.4590 25344TIP3 H132606 8.095 11.761 12.161 -0.1122 1.3891 0.0798 25344TIP3 H232607 8.055 11.798 12.020 0.0373 0.0633 -0.3229 25345TIP3 OH232608 10.773 11.237 0.763 -0.5455 0.0745 0.3264 25345TIP3 H132609 10.814 11.253 0.678 -2.2937 2.1335 -0.2220 25345TIP3 H232610 10.823 11.291 0.824 -0.6540 0.3171 0.2002 25346TIP3 OH232611 9.176 2.485 1.887 -0.4063 -0.1804 -0.1201 25346TIP3 H132612 9.200 2.571 1.921 -0.1862 -0.4669 0.4483 25346TIP3 H232613 9.093 2.465 1.930 -0.5259 -0.1958 -0.3562 25347TIP3 OH232614 2.319 8.599 8.834 -0.4983 -0.0192 -0.2148 25347TIP3 H132615 2.310 8.647 8.916 0.4459 -0.1034 -0.0524 25347TIP3 H232616 2.271 8.651 8.770 -1.5694 -0.1451 0.4523 25348TIP3 OH232617 5.086 1.522 3.621 0.1395 0.6745 0.0566 25348TIP3 H132618 5.120 1.471 3.695 -0.1173 0.8709 0.3138 25348TIP3 H232619 5.126 1.482 3.544 -0.9319 -0.6494 0.1532 25349TIP3 OH232620 6.897 6.508 11.585 -0.1050 -0.3260 0.4502 25349TIP3 H132621 6.902 6.430 11.639 3.9008 -0.4130 0.1987 25349TIP3 H232622 6.965 6.566 11.619 2.5415 -0.2687 -4.0557 25350TIP3 OH232623 10.584 0.468 11.006 0.3302 0.0171 0.5571 25350TIP3 H132624 10.673 0.485 11.037 0.5006 0.0175 0.0789 25350TIP3 H232625 10.594 0.454 10.912 -0.0103 -1.1850 0.6809 25351TIP3 OH232626 10.382 4.381 9.741 0.2648 0.3441 -0.7354 25351TIP3 H132627 10.325 4.309 9.767 0.3269 -0.1593 -1.9186 25351TIP3 H232628 10.361 4.452 9.802 -1.5273 0.1323 -1.0529 25352TIP3 OH232629 4.507 4.380 0.955 -0.4072 -0.0610 -0.5466 25352TIP3 H132630 4.495 4.433 0.876 1.5262 1.5590 0.1683 25352TIP3 H232631 4.500 4.442 1.027 -0.5989 -1.2455 0.4844 25353TIP3 OH232632 8.926 2.358 8.958 0.0101 0.3672 0.1694 25353TIP3 H132633 8.893 2.375 9.046 -1.8466 -0.8347 -0.2323 25353TIP3 H232634 8.993 2.290 8.971 -0.5817 -0.1493 0.6385 25354TIP3 OH232635 5.640 11.881 12.578 -0.1645 -0.0563 0.0568 25354TIP3 H132636 5.734 11.878 12.559 -0.4032 -1.5878 -1.1282 25354TIP3 H232637 5.628 11.961 12.628 1.7155 0.3824 -0.1176 25355TIP3 OH232638 5.227 2.745 4.190 -0.2271 0.1755 0.2879 25355TIP3 H132639 5.202 2.825 4.144 1.1977 0.6364 0.2612 25355TIP3 H232640 5.147 2.717 4.234 -1.6127 -0.1709 -2.2469 25356TIP3 OH232641 6.237 5.437 2.578 -0.2207 0.4180 -0.4012 25356TIP3 H132642 6.272 5.411 2.492 -0.0847 -1.6293 0.2084 25356TIP3 H232643 6.171 5.503 2.558 -1.8718 -1.6639 -2.3703 25357TIP3 OH232644 6.214 1.977 11.466 -0.3179 -0.2501 0.5201 25357TIP3 H132645 6.182 1.889 11.487 -1.5774 -1.0092 -3.7029 25357TIP3 H232646 6.151 2.011 11.402 0.8401 3.2670 1.0322 25358TIP3 OH232647 7.099 10.156 1.940 0.5700 -0.1369 0.7342 25358TIP3 H132648 7.047 10.182 1.864 1.2974 -0.4164 0.1232 25358TIP3 H232649 7.135 10.070 1.917 1.8278 0.3293 0.8537 25359TIP3 OH232650 4.921 5.778 3.870 -0.0148 0.5780 -0.3033 25359TIP3 H132651 4.980 5.704 3.886 1.6412 2.1560 1.3097 25359TIP3 H232652 4.834 5.742 3.886 0.7057 -1.1271 0.0623 25360TIP3 OH232653 9.208 9.696 10.677 0.0410 0.2176 -0.0501 25360TIP3 H132654 9.119 9.722 10.704 0.3258 0.0709 1.0910 25360TIP3 H232655 9.196 9.658 10.590 -0.6420 2.5481 -1.0632 25361TIP3 OH232656 2.868 8.290 4.388 0.8528 -0.2427 0.0562 25361TIP3 H132657 2.803 8.228 4.356 1.8189 -1.9040 1.1732 25361TIP3 H232658 2.878 8.354 4.317 -0.1481 -1.3814 -1.1500 25362TIP3 OH232659 10.701 9.553 12.255 0.2524 0.5537 0.1597 25362TIP3 H132660 10.723 9.628 12.309 0.1402 1.5157 -1.0887 25362TIP3 H232661 10.773 9.547 12.191 -0.0209 -0.0525 -0.1055 25363TIP3 OH232662 8.425 8.946 2.808 -0.3456 0.3441 -0.4954 25363TIP3 H132663 8.339 8.948 2.849 0.6055 0.0434 1.6889 25363TIP3 H232664 8.452 8.854 2.812 0.4959 0.5926 -0.1803 25364TIP3 OH232665 3.337 2.726 0.541 0.4151 0.3115 0.0453 25364TIP3 H132666 3.243 2.714 0.558 -0.1266 1.3223 -1.9779 25364TIP3 H232667 3.358 2.662 0.473 0.5785 1.7071 -1.2727 25365TIP3 OH232668 10.825 10.780 2.718 0.0622 0.4431 0.2208 25365TIP3 H132669 10.739 10.797 2.679 0.0119 1.8208 0.8902 25365TIP3 H232670 10.809 10.777 2.812 0.8409 1.3292 0.3896 25366TIP3 OH232671 4.561 6.524 2.329 0.1603 0.2449 -0.7358 25366TIP3 H132672 4.542 6.568 2.412 0.5903 -0.0471 -0.4827 25366TIP3 H232673 4.573 6.432 2.353 -1.6643 -0.2039 -1.3797 25367TIP3 OH232674 6.404 3.828 10.811 0.2581 0.3862 -0.1306 25367TIP3 H132675 6.427 3.738 10.836 1.3102 0.9855 1.2333 25367TIP3 H232676 6.473 3.853 10.749 -0.9608 -0.2620 -1.8191 25368TIP3 OH232677 0.613 3.406 8.662 -0.2702 0.4886 0.0652 25368TIP3 H132678 0.588 3.350 8.589 1.3938 0.8741 -0.8426 25368TIP3 H232679 0.550 3.478 8.660 -1.2730 -0.3726 0.0865 25369TIP3 OH232680 3.019 9.371 8.649 -0.2563 -0.1160 -0.2293 25369TIP3 H132681 2.992 9.281 8.630 -1.4958 0.1237 0.2554 25369TIP3 H232682 2.943 9.424 8.624 0.3700 0.7780 -0.2851 25370TIP3 OH232683 9.722 1.808 1.231 0.4349 -0.0625 -0.6242 25370TIP3 H132684 9.707 1.834 1.140 -0.5857 -0.9264 -0.7236 25370TIP3 H232685 9.635 1.786 1.264 0.7060 0.8275 0.7633 25371TIP3 OH232686 8.885 4.033 3.412 -0.2143 -0.1512 0.0710 25371TIP3 H132687 8.950 4.102 3.428 1.7834 -1.4012 -1.9487 25371TIP3 H232688 8.913 3.960 3.467 1.4836 -1.4117 -2.2708 25372TIP3 OH232689 5.812 3.384 3.729 -0.4239 -0.1919 -0.1174 25372TIP3 H132690 5.838 3.450 3.664 0.2172 0.9895 1.2860 25372TIP3 H232691 5.857 3.304 3.701 -1.2467 -0.0894 -1.8740 25373TIP3 OH232692 2.021 5.701 3.265 0.4569 -0.6074 0.2118 25373TIP3 H132693 2.089 5.643 3.232 -0.5766 -2.1086 0.5627 25373TIP3 H232694 1.953 5.699 3.198 0.5705 0.5459 0.0464 25374TIP3 OH232695 6.278 1.429 10.749 -0.7626 0.3193 0.4965 25374TIP3 H132696 6.185 1.445 10.731 -0.8160 -0.9865 -0.5265 25374TIP3 H232697 6.308 1.376 10.675 1.2254 2.0904 -0.0641 25375TIP3 OH232698 7.881 10.798 3.023 0.3650 -0.2829 0.0986 25375TIP3 H132699 7.821 10.816 2.951 1.8147 0.9634 -0.8576 25375TIP3 H232700 7.900 10.883 3.062 -0.3983 -0.9247 2.0352 25376TIP3 OH232701 11.555 8.099 9.507 -0.0420 -0.2412 -0.1982 25376TIP3 H132702 11.582 8.159 9.438 0.6394 -0.2378 0.0703 25376TIP3 H232703 11.543 8.154 9.584 2.1696 -0.6257 0.4873 25377TIP3 OH232704 2.282 3.929 0.623 -0.2078 0.5100 0.5011 25377TIP3 H132705 2.263 3.999 0.686 -2.3760 0.0307 0.4665 25377TIP3 H232706 2.291 3.975 0.539 -2.2726 0.7624 0.3644 25378TIP3 OH232707 10.328 5.530 11.399 -0.4513 0.1450 -0.0976 25378TIP3 H132708 10.295 5.441 11.398 0.0268 -0.0315 -0.2676 25378TIP3 H232709 10.292 5.570 11.320 1.2435 -0.6063 -1.2904 25379TIP3 OH232710 7.182 5.084 10.774 -0.1562 0.5276 -0.0408 25379TIP3 H132711 7.116 5.104 10.841 0.3227 1.7981 0.0728 25379TIP3 H232712 7.196 5.167 10.729 0.7146 0.0610 -0.6519 25380TIP3 OH232713 8.051 11.787 0.535 -0.0747 0.0760 -0.7041 25380TIP3 H132714 8.117 11.827 0.479 0.4452 -1.5323 -1.2915 25380TIP3 H232715 8.098 11.762 0.614 -0.0090 -0.9145 -1.0497 25381TIP3 OH232716 5.610 10.568 1.964 -0.9395 0.2149 -0.9854 25381TIP3 H132717 5.669 10.582 2.039 -0.0994 -1.6777 -1.2370 25381TIP3 H232718 5.598 10.655 1.926 1.0902 0.7614 -0.4672 25382TIP3 OH232719 5.987 0.547 2.795 0.4692 -0.3857 0.1644 25382TIP3 H132720 5.996 0.502 2.878 1.0132 -0.4703 0.0652 25382TIP3 H232721 6.062 0.608 2.792 -0.3586 0.6794 0.3935 25383TIP3 OH232722 3.301 4.920 4.011 -0.4399 0.3786 -0.0801 25383TIP3 H132723 3.211 4.924 3.981 -0.8545 -2.7707 0.4815 25383TIP3 H232724 3.302 4.854 4.080 2.2121 0.6492 0.2788 25384TIP3 OH232725 3.894 10.112 10.162 -0.3376 0.0690 -0.2325 25384TIP3 H132726 3.839 10.048 10.209 0.5024 -0.7672 -0.3565 25384TIP3 H232727 3.982 10.075 10.167 -0.1640 0.1499 -2.1510 25385TIP3 OH232728 8.762 6.031 2.379 -0.4241 0.4603 0.1600 25385TIP3 H132729 8.774 6.126 2.382 1.1207 0.4336 -2.1308 25385TIP3 H232730 8.685 6.018 2.324 -0.8229 0.3749 0.7323 25386TIP3 OH232731 7.374 6.340 0.889 -0.0478 0.6871 0.3367 25386TIP3 H132732 7.339 6.429 0.889 1.1538 1.2209 -1.6293 25386TIP3 H232733 7.297 6.284 0.899 -1.1570 1.8876 -1.0993 25387TIP3 OH232734 3.537 0.404 8.548 -0.3567 -0.3699 0.1351 25387TIP3 H132735 3.513 0.487 8.589 -1.4493 -1.2815 1.4257 25387TIP3 H232736 3.518 0.417 8.455 -0.8130 0.7000 0.3625 25388TIP3 OH232737 2.843 10.553 8.701 -0.0774 -0.3931 0.1183 25388TIP3 H132738 2.781 10.544 8.629 -0.9902 -2.4925 1.0612 25388TIP3 H232739 2.892 10.632 8.681 0.6834 -1.6029 -3.4980 25389TIP3 OH232740 8.152 0.273 4.603 -0.5237 -0.1403 -0.0604 25389TIP3 H132741 8.060 0.247 4.596 0.0571 -2.3028 -0.2396 25389TIP3 H232742 8.200 0.191 4.605 1.3402 0.9130 1.4519 25390TIP3 OH232743 6.497 4.932 11.043 -0.1576 -0.1584 0.0179 25390TIP3 H132744 6.464 4.852 11.082 0.8488 -1.3312 -1.4219 25390TIP3 H232745 6.448 4.940 10.960 0.4575 0.1507 -0.3246 25391TIP3 OH232746 0.134 11.353 10.827 -0.1671 -0.1670 -0.2249 25391TIP3 H132747 0.141 11.448 10.838 -0.9834 -0.1218 -0.0545 25391TIP3 H232748 0.216 11.328 10.784 -0.1333 0.6687 -0.6614 25392TIP3 OH232749 2.292 4.219 3.085 -0.4812 -0.0236 -0.4076 25392TIP3 H132750 2.256 4.286 3.026 0.1982 0.4540 -0.2964 25392TIP3 H232751 2.241 4.228 3.166 1.0324 1.9356 0.4341 25393TIP3 OH232752 9.138 8.878 12.054 -0.1354 -0.0116 0.2033 25393TIP3 H132753 9.115 8.902 11.964 -0.6812 -1.9035 -0.2005 25393TIP3 H232754 9.208 8.940 12.078 0.8020 -0.1640 -1.9097 25394TIP3 OH232755 10.513 2.657 12.096 0.1246 0.0970 -0.1269 25394TIP3 H132756 10.605 2.683 12.092 0.0726 0.4616 0.8515 25394TIP3 H232757 10.470 2.727 12.145 -0.2252 -1.2153 1.5628 25395TIP3 OH232758 4.856 7.047 9.211 0.7677 -0.1900 -0.2181 25395TIP3 H132759 4.860 7.142 9.220 0.3907 -0.3338 2.0650 25395TIP3 H232760 4.947 7.020 9.202 1.2187 0.2074 2.3178 25396TIP3 OH232761 11.456 4.486 11.969 -0.2978 0.3831 -0.0791 25396TIP3 H132762 11.362 4.504 11.963 -0.3036 0.5048 0.3148 25396TIP3 H232763 11.498 4.571 11.957 -0.1700 0.1179 -1.6410 25397TIP3 OH232764 0.952 11.387 0.923 0.2783 0.2991 -0.4950 25397TIP3 H132765 0.895 11.432 0.986 0.4134 0.7216 -0.6667 25397TIP3 H232766 1.009 11.333 0.977 0.0840 0.3008 -0.2841 25398TIP3 OH232767 11.492 2.982 0.498 0.1172 -0.2003 0.4970 25398TIP3 H132768 11.532 2.921 0.437 -2.3901 -0.8063 -0.6702 25398TIP3 H232769 11.456 2.927 0.568 -1.0590 0.0161 0.0866 25399TIP3 OH232770 11.725 5.067 0.185 0.8259 -0.0449 0.9103 25399TIP3 H132771 11.735 4.986 0.134 0.4530 1.1264 -1.1076 25399TIP3 H232772 11.664 5.043 0.255 1.0890 -1.6279 0.6438 25400TIP3 OH232773 8.384 1.008 10.497 -0.0002 -0.0281 0.4454 25400TIP3 H132774 8.453 0.974 10.554 1.0474 -0.3407 -0.9693 25400TIP3 H232775 8.346 0.930 10.456 -0.3951 0.2302 0.3157 25401TIP3 OH232776 4.611 2.128 8.723 -0.0902 0.2080 -0.2449 25401TIP3 H132777 4.545 2.103 8.787 -0.4786 1.0898 -0.2844 25401TIP3 H232778 4.684 2.069 8.739 0.1607 0.9741 1.6041 25402TIP3 OH232779 9.716 10.474 1.257 -0.2702 0.0219 -0.1374 25402TIP3 H132780 9.761 10.403 1.302 -1.2005 0.2766 1.2798 25402TIP3 H232781 9.683 10.435 1.177 0.9471 -0.6078 -0.3490 25403TIP3 OH232782 3.140 11.128 12.295 -0.2572 0.4336 0.5530 25403TIP3 H132783 3.105 11.188 12.359 -1.9145 -0.0625 0.1581 25403TIP3 H232784 3.121 11.168 12.210 0.9560 0.5764 0.3239 25404TIP3 OH232785 1.541 0.337 10.121 -0.3336 -0.3763 0.4137 25404TIP3 H132786 1.571 0.428 10.118 1.3340 -0.8898 0.7094 25404TIP3 H232787 1.597 0.295 10.186 -0.2148 -1.9108 -0.6122 25405TIP3 OH232788 6.541 5.075 1.535 -0.2383 -0.0388 0.2322 25405TIP3 H132789 6.509 5.150 1.486 -0.3129 -0.3892 -0.2634 25405TIP3 H232790 6.502 5.085 1.622 -0.3582 0.4164 0.1294 25406TIP3 OH232791 6.952 2.272 2.440 -0.0528 0.2364 0.1929 25406TIP3 H132792 6.974 2.189 2.398 -0.2312 -0.1093 0.7772 25406TIP3 H232793 6.949 2.252 2.533 -0.7685 0.7462 0.2864 25407TIP3 OH232794 2.195 11.600 2.618 -0.0462 -0.4687 -1.1637 25407TIP3 H132795 2.128 11.541 2.652 0.2795 -1.5049 -2.2414 25407TIP3 H232796 2.170 11.686 2.650 -0.3150 -1.2342 0.7715 25408TIP3 OH232797 5.659 4.780 2.003 0.2837 0.2030 0.1192 25408TIP3 H132798 5.574 4.773 1.960 0.7397 0.8383 -0.9000 25408TIP3 H232799 5.672 4.695 2.044 -1.7307 0.6937 1.9948 25409TIP3 OH232800 11.239 2.967 3.100 0.2254 -0.4755 0.3636 25409TIP3 H132801 11.275 2.931 3.019 0.2175 3.5386 -1.6582 25409TIP3 H232802 11.304 2.943 3.167 2.2062 -0.8211 -1.5462 25410TIP3 OH232803 4.624 9.775 3.472 0.4825 -0.0959 -0.4071 25410TIP3 H132804 4.704 9.736 3.508 1.0307 0.8772 -0.4998 25410TIP3 H232805 4.614 9.857 3.521 -0.1867 0.0203 -0.7328 25411TIP3 OH232806 6.790 5.936 2.987 0.4765 0.3156 -0.2401 25411TIP3 H132807 6.814 5.896 3.071 -1.3768 2.4964 1.4239 25411TIP3 H232808 6.792 5.863 2.925 -1.7812 -2.2592 2.4068 25412TIP3 OH232809 4.519 9.983 2.830 -0.0036 0.2157 0.3132 25412TIP3 H132810 4.477 9.954 2.749 0.6119 -1.1050 0.4422 25412TIP3 H232811 4.505 10.078 2.832 -0.9290 0.1207 -0.8058 25413TIP3 OH232812 3.035 9.491 12.362 -0.3566 -0.6611 -0.4637 25413TIP3 H132813 2.942 9.475 12.381 -0.6356 0.2173 -1.0842 25413TIP3 H232814 3.064 9.549 12.432 -0.4612 -0.3433 -0.6844 25414TIP3 OH232815 5.732 2.841 2.470 0.7453 -0.5886 -0.3316 25414TIP3 H132816 5.717 2.883 2.386 -2.1561 2.5894 1.5200 25414TIP3 H232817 5.673 2.766 2.471 -1.5535 1.1229 -0.1128 25415TIP3 OH232818 7.962 1.802 10.676 -0.9767 -0.2006 -0.0653 25415TIP3 H132819 7.876 1.808 10.718 -0.8441 -0.6430 0.2761 25415TIP3 H232820 8.010 1.879 10.709 -1.5363 0.5616 -0.9703 25416TIP3 OH232821 2.285 2.848 3.251 -0.0453 -0.4770 -0.5029 25416TIP3 H132822 2.235 2.908 3.306 -2.2897 -1.2184 -1.5861 25416TIP3 H232823 2.273 2.881 3.162 -1.4995 -2.5492 -1.1543 25417TIP3 OH232824 9.163 4.015 1.323 -0.4201 0.5573 0.4297 25417TIP3 H132825 9.125 4.017 1.411 -1.4935 1.2980 -0.0340 25417TIP3 H232826 9.103 3.961 1.272 -0.0845 0.5674 0.0147 25418TIP3 OH232827 4.787 2.660 3.589 0.4725 0.1285 -0.3084 25418TIP3 H132828 4.779 2.679 3.683 -0.9383 -0.5709 -0.2719 25418TIP3 H232829 4.735 2.728 3.546 -0.4058 -0.6412 -0.4722 25419TIP3 OH232830 7.047 1.885 9.315 0.2004 -0.0833 -0.1327 25419TIP3 H132831 7.019 1.835 9.238 -1.1298 1.6023 -0.8257 25419TIP3 H232832 7.046 1.976 9.285 1.8395 0.4497 1.2747 25420TIP3 OH232833 10.821 8.825 8.325 -0.9535 -0.5840 -0.6044 25420TIP3 H132834 10.793 8.741 8.362 -0.8666 -1.1412 -1.7448 25420TIP3 H232835 10.839 8.805 8.233 0.8976 0.2708 -0.4708 25421TIP3 OH232836 4.543 3.312 2.693 -0.3300 0.3469 0.1320 25421TIP3 H132837 4.453 3.336 2.715 -0.5389 0.2348 -0.5769 25421TIP3 H232838 4.536 3.225 2.653 0.0234 0.5858 -0.4599 25422TIP3 OH232839 8.906 5.381 12.380 -0.1662 -0.1205 -0.4365 25422TIP3 H132840 8.925 5.432 12.301 0.0760 -0.5739 -0.6776 25422TIP3 H232841 8.812 5.391 12.393 -0.5875 -1.6175 -1.9217 25423TIP3 OH232842 9.022 9.990 3.819 0.0224 -0.1369 -0.8088 25423TIP3 H132843 9.028 9.905 3.775 1.5078 0.7047 -2.3473 25423TIP3 H232844 9.109 10.028 3.810 -0.5452 1.4684 0.0579 25424TIP3 OH232845 10.022 0.249 3.321 -0.0972 0.2012 -0.4999 25424TIP3 H132846 10.027 0.162 3.361 0.0176 0.3289 -0.2372 25424TIP3 H232847 10.082 0.302 3.372 0.2169 0.3122 -0.9795 25425TIP3 OH232848 0.799 8.839 9.403 -0.3608 -0.1452 -0.3250 25425TIP3 H132849 0.864 8.788 9.355 0.7652 -0.6116 1.5922 25425TIP3 H232850 0.794 8.922 9.356 1.1848 -0.3253 -0.8526 25426TIP3 OH232851 10.759 2.761 12.066 0.5974 -0.1381 0.1027 25426TIP3 H132852 10.755 2.856 12.050 0.2646 -0.0568 0.6676 25426TIP3 H232853 10.825 2.730 12.003 0.7819 0.4799 -0.0240 25427TIP3 OH232854 6.963 10.001 0.517 0.6499 0.5258 0.0655 25427TIP3 H132855 6.994 10.046 0.595 -0.3236 -1.3041 1.5925 25427TIP3 H232856 7.043 9.975 0.470 1.4611 -1.2960 2.2527 25428TIP3 OH232857 5.260 3.892 10.972 -0.1553 0.2280 0.3071 25428TIP3 H132858 5.260 3.987 10.975 -0.2858 0.2227 3.2310 25428TIP3 H232859 5.292 3.865 11.058 0.4252 -2.3908 -0.6313 25429TIP3 OH232860 0.688 0.743 3.288 0.1442 0.2102 0.5013 25429TIP3 H132861 0.690 0.706 3.377 0.5971 -0.4220 0.2352 25429TIP3 H232862 0.663 0.669 3.233 -2.1714 1.0603 0.3201 25430TIP3 OH232863 6.065 5.661 9.423 -0.3674 1.1221 -0.1758 25430TIP3 H132864 6.126 5.669 9.496 -0.5519 0.5730 0.0364 25430TIP3 H232865 5.979 5.653 9.464 -0.3207 -0.8557 -0.3923 25431TIP3 OH232866 3.936 3.792 0.061 0.8211 -0.3028 0.2401 25431TIP3 H132867 3.921 3.766 0.152 -1.6893 -0.3796 -0.1204 25431TIP3 H232868 3.866 3.749 0.012 1.8499 0.0925 -1.6825 25432TIP3 OH232869 11.504 2.775 11.058 0.1474 0.1368 -0.0414 25432TIP3 H132870 11.517 2.858 11.104 -0.8435 1.5426 -2.1585 25432TIP3 H232871 11.421 2.743 11.092 0.7771 -0.3066 1.1614 25433TIP3 OH232872 5.341 3.832 11.241 0.6566 -0.6368 0.1005 25433TIP3 H132873 5.342 3.907 11.301 -0.1884 -1.3301 1.0126 25433TIP3 H232874 5.431 3.826 11.209 0.9288 0.2568 0.6546 25434TIP3 OH232875 7.848 10.236 9.762 -0.7177 0.1345 0.5164 25434TIP3 H132876 7.882 10.149 9.782 0.1383 0.7270 1.8205 25434TIP3 H232877 7.755 10.223 9.747 -0.1155 -1.4545 -2.4794 25435TIP3 OH232878 10.598 0.242 1.246 0.0208 -0.2915 -0.1863 25435TIP3 H132879 10.650 0.237 1.165 -1.3176 0.9833 -1.1777 25435TIP3 H232880 10.522 0.186 1.229 -0.7285 0.6932 -0.2180 25436TIP3 OH232881 4.378 0.763 11.414 -0.2290 -0.1065 0.5968 25436TIP3 H132882 4.390 0.703 11.340 -1.1916 -0.6343 0.8425 25436TIP3 H232883 4.466 0.792 11.436 -0.0641 1.6107 -1.9911 25437TIP3 OH232884 2.519 4.472 10.226 -0.2985 -0.8014 0.0651 25437TIP3 H132885 2.537 4.563 10.203 -2.0898 -1.0160 -2.5322 25437TIP3 H232886 2.508 4.474 10.321 0.1706 1.5775 0.1413 25438TIP3 OH232887 7.107 1.241 0.224 -0.3757 -0.6257 -0.2308 25438TIP3 H132888 7.024 1.252 0.177 -0.7295 0.9354 0.7098 25438TIP3 H232889 7.082 1.218 0.313 0.2874 -2.6084 -0.4853 25439TIP3 OH232890 5.034 1.704 8.046 0.5905 0.3963 0.3938 25439TIP3 H132891 5.037 1.727 7.954 0.1433 1.0242 0.5247 25439TIP3 H232892 5.046 1.610 8.048 1.3603 0.4765 -0.2475 25440TIP3 OH232893 3.240 6.837 12.525 -0.4013 0.0828 -0.2387 25440TIP3 H132894 3.311 6.790 12.482 -1.1584 0.5580 -2.1172 25440TIP3 H232895 3.161 6.786 12.503 -0.8545 0.5571 0.2666 25441TIP3 OH232896 2.447 10.661 10.008 0.0285 0.3005 -0.0099 25441TIP3 H132897 2.541 10.641 10.014 0.2008 1.4403 1.9160 25441TIP3 H232898 2.442 10.735 9.948 0.1099 -0.9991 -1.6890 25442TIP3 OH232899 10.149 10.024 10.640 0.2836 0.2716 -0.0830 25442TIP3 H132900 10.241 10.048 10.627 -0.1553 2.0218 -0.2289 25442TIP3 H232901 10.104 10.108 10.654 -1.1050 -0.6387 1.1819 25443TIP3 OH232902 2.841 7.348 0.001 -0.2647 0.4525 0.4893 25443TIP3 H132903 2.906 7.297 -0.049 0.6604 1.4046 0.6991 25443TIP3 H232904 2.883 7.364 0.085 -0.7623 1.0989 0.6173 25444TIP3 OH232905 11.892 11.262 0.594 0.3042 -0.1653 0.3292 25444TIP3 H132906 11.854 11.296 0.513 -2.1769 2.1173 2.2633 25444TIP3 H232907 11.977 11.227 0.568 -0.6458 -0.1664 -3.3322 25445TIP3 OH232908 7.362 7.333 9.130 0.5333 0.1730 -0.4518 25445TIP3 H132909 7.382 7.407 9.188 -0.8194 1.4007 -1.4926 25445TIP3 H232910 7.382 7.365 9.042 0.4005 -0.8959 -0.8932 25446TIP3 OH232911 0.964 0.519 4.368 -0.6237 -0.2584 -0.4817 25446TIP3 H132912 0.889 0.482 4.415 -0.4586 1.0720 0.9114 25446TIP3 H232913 1.028 0.537 4.436 0.4460 -0.1310 -1.4932 25447TIP3 OH232914 4.440 1.961 4.653 0.2252 -0.1211 0.2145 25447TIP3 H132915 4.454 1.867 4.653 0.2836 -0.1281 1.4717 25447TIP3 H232916 4.396 1.979 4.570 -3.3000 -1.8055 1.5189 25448TIP3 OH232917 2.426 1.390 0.573 0.4659 -0.0499 -0.3655 25448TIP3 H132918 2.447 1.406 0.665 0.1328 -0.4746 -0.2106 25448TIP3 H232919 2.332 1.370 0.573 0.5824 -0.6187 -0.7220 25449TIP3 OH232920 5.242 5.204 11.144 -0.5746 0.0579 0.7824 25449TIP3 H132921 5.327 5.215 11.102 -0.2300 -1.3931 1.0576 25449TIP3 H232922 5.185 5.266 11.099 -0.2463 -1.4710 -1.9648 25450TIP3 OH232923 4.046 5.517 12.067 -0.1533 0.8681 -0.2195 25450TIP3 H132924 3.976 5.452 12.058 0.5816 -0.2112 1.5066 25450TIP3 H232925 4.121 5.478 12.022 0.4264 0.2816 1.2244 25451TIP3 OH232926 11.428 5.644 12.781 0.1690 -0.1166 -0.0078 25451TIP3 H132927 11.449 5.573 12.842 0.7200 -0.5686 -0.7131 25451TIP3 H232928 11.334 5.634 12.765 0.1586 -0.4173 0.2314 25452TIP3 OH232929 6.788 3.261 10.625 -0.1225 -0.8875 0.4646 25452TIP3 H132930 6.789 3.289 10.534 -0.4998 0.8244 0.9385 25452TIP3 H232931 6.704 3.293 10.659 0.5286 -0.4019 1.7117 25453TIP3 OH232932 9.095 4.291 4.249 -0.5809 -0.1012 -0.2835 25453TIP3 H132933 9.008 4.327 4.259 -0.9877 -0.8699 -0.9593 25453TIP3 H232934 9.116 4.300 4.156 0.0171 -0.0037 -0.1455 25454TIP3 OH232935 0.292 9.050 3.612 -0.0278 -0.2321 -0.1569 25454TIP3 H132936 0.296 9.023 3.704 -0.9968 -0.2033 -0.0977 25454TIP3 H232937 0.373 9.017 3.574 0.8351 0.5431 0.9202 25455TIP3 OH232938 10.937 0.573 11.684 -0.9063 -0.4295 0.3657 25455TIP3 H132939 10.905 0.491 11.648 0.9178 -1.6920 1.4619 25455TIP3 H232940 10.891 0.641 11.633 -2.1115 -2.0893 -0.8778 25456TIP3 OH232941 9.604 6.295 11.266 0.0610 -0.1863 -0.3014 25456TIP3 H132942 9.570 6.375 11.305 -0.4002 -1.2416 1.6275 25456TIP3 H232943 9.533 6.264 11.209 -0.9903 -0.6582 1.1706 25457TIP3 OH232944 1.424 4.892 12.063 -0.2982 0.3760 -0.4831 25457TIP3 H132945 1.376 4.850 12.135 -2.7349 2.5683 -0.6850 25457TIP3 H232946 1.484 4.953 12.105 0.1010 -0.1419 -0.2907 25458TIP3 OH232947 3.717 0.060 9.936 -0.1483 0.1063 -0.6691 25458TIP3 H132948 3.776 0.088 9.866 2.4054 1.8699 1.9418 25458TIP3 H232949 3.774 0.048 10.012 -2.8094 -1.1975 1.2920 25459TIP3 OH232950 7.997 10.458 3.016 -0.0860 0.0376 -0.2166 25459TIP3 H132951 8.057 10.418 3.079 -1.0697 -0.5698 0.3542 25459TIP3 H232952 8.053 10.516 2.964 0.7788 0.4540 1.1196 25460TIP3 OH232953 7.107 1.248 0.560 0.2892 -0.0951 -0.2721 25460TIP3 H132954 7.018 1.261 0.529 -0.0196 -1.3549 0.0499 25460TIP3 H232955 7.105 1.275 0.652 -0.0077 -1.0542 0.0080 25461TIP3 OH232956 5.349 0.516 12.685 -0.5631 1.0532 0.6546 25461TIP3 H132957 5.413 0.518 12.756 -0.0401 -0.6025 0.2758 25461TIP3 H232958 5.288 0.448 12.710 -0.1408 0.1589 -0.6512 25462TIP3 OH232959 7.817 10.507 10.695 0.2066 0.1861 -0.1039 25462TIP3 H132960 7.908 10.505 10.664 -0.1173 0.2718 -1.0969 25462TIP3 H232961 7.818 10.457 10.776 0.9778 -0.6000 -0.5797 25463TIP3 OH232962 7.640 10.639 3.979 0.4975 0.1241 -0.3896 25463TIP3 H132963 7.696 10.623 3.903 -0.5892 -0.5503 -1.0690 25463TIP3 H232964 7.556 10.600 3.956 0.2728 -0.4942 1.3483 25464TIP3 OH232965 4.294 9.731 3.724 -0.1600 0.1361 -0.4208 25464TIP3 H132966 4.378 9.769 3.751 0.1940 -1.3039 0.6572 25464TIP3 H232967 4.250 9.711 3.807 -1.1407 -0.0611 -0.9770 25465TIP3 OH232968 4.717 11.878 12.848 -0.2422 0.2338 -0.8939 25465TIP3 H132969 4.697 11.882 12.942 1.2879 2.2661 -0.5865 25465TIP3 H232970 4.716 11.969 12.820 -0.4062 -0.3283 -2.8265 25466TIP3 OH232971 0.232 8.749 3.839 -0.0422 -0.6781 0.2545 25466TIP3 H132972 0.270 8.716 3.921 -1.5868 0.8307 1.6722 25466TIP3 H232973 0.243 8.844 3.844 -1.3412 -0.4524 -0.6376 25467TIP3 OH232974 0.827 8.011 -0.017 0.2021 -0.0326 -0.2411 25467TIP3 H132975 0.822 8.102 0.012 1.1265 0.2151 -0.8444 25467TIP3 H232976 0.757 7.967 0.032 -0.1293 0.9548 0.1978 25468TIP3 OH232977 8.768 8.015 1.808 0.0759 0.5303 0.2111 25468TIP3 H132978 8.712 8.092 1.821 -0.2761 0.0582 1.7029 25468TIP3 H232979 8.856 8.045 1.830 0.3686 1.1289 -1.6104 25469TIP3 OH232980 4.198 3.650 12.795 -0.5345 -0.2763 -0.2084 25469TIP3 H132981 4.184 3.734 12.839 -1.9642 -1.2796 1.3799 25469TIP3 H232982 4.252 3.599 12.854 -2.2991 -1.5716 0.4050 25470TIP3 OH232983 10.091 7.613 2.158 0.2980 0.2174 0.2072 25470TIP3 H132984 10.098 7.553 2.084 1.9257 2.2890 -1.4631 25470TIP3 H232985 10.013 7.584 2.206 -0.9183 -1.1436 -2.3879 25471TIP3 OH232986 1.356 0.420 0.895 0.7368 0.1049 -0.2258 25471TIP3 H132987 1.374 0.368 0.816 1.6572 -0.1245 0.1321 25471TIP3 H232988 1.341 0.509 0.862 2.1848 0.2348 -0.5779 25472TIP3 OH232989 0.438 6.882 11.705 -0.3539 0.1951 0.1640 25472TIP3 H132990 0.453 6.920 11.618 -0.3900 1.2286 0.5885 25472TIP3 H232991 0.495 6.933 11.763 0.3733 -1.1037 0.6176 25473TIP3 OH232992 10.617 5.303 12.309 0.2185 0.1341 0.2928 25473TIP3 H132993 10.644 5.211 12.307 -1.5148 -0.3919 -0.7743 25473TIP3 H232994 10.560 5.313 12.233 2.8227 2.9230 -1.5061 25474TIP3 OH232995 0.692 5.704 11.699 -0.3270 0.3769 -0.2047 25474TIP3 H132996 0.773 5.652 11.701 -1.1616 -0.9609 -0.3383 25474TIP3 H232997 0.711 5.778 11.756 0.7119 -0.3428 0.4324 25475TIP3 OH232998 1.032 11.253 9.733 -1.0154 0.0778 0.7576 25475TIP3 H132999 0.954 11.199 9.727 -0.9442 0.1134 -0.9668 25475TIP3 H233000 1.019 11.321 9.666 -0.0926 0.8449 1.3392 25476TIP3 OH233001 5.850 0.009 11.405 -0.0962 -0.3508 -0.3077 25476TIP3 H133002 5.814 -0.009 11.492 -0.4938 0.8907 -0.2060 25476TIP3 H233003 5.773 0.017 11.349 0.1822 -2.8286 -1.1577 25477TIP3 OH233004 2.871 9.313 10.582 -0.7459 -0.0954 0.1941 25477TIP3 H133005 2.938 9.264 10.533 -1.1417 -0.1387 -0.3123 25477TIP3 H233006 2.888 9.291 10.674 -0.3169 -0.4215 0.0422 25478TIP3 OH233007 5.306 2.893 11.643 0.0521 -0.0496 -0.4811 25478TIP3 H133008 5.365 2.895 11.567 0.8225 1.1371 0.1242 25478TIP3 H233009 5.365 2.894 11.719 -0.7255 2.1480 0.1561 25479TIP3 OH233010 5.488 10.298 9.629 0.1861 -0.3913 -0.1342 25479TIP3 H133011 5.562 10.359 9.632 0.1616 -0.4116 0.9853 25479TIP3 H233012 5.414 10.352 9.602 0.3264 -0.0821 0.0941 25480TIP3 OH233013 5.436 1.473 12.003 0.0553 -0.3845 0.3840 25480TIP3 H133014 5.467 1.463 11.913 -0.1532 0.8006 0.1598 25480TIP3 H233015 5.348 1.508 11.994 0.8046 1.8405 1.0260 25481TIP3 OH233016 10.248 11.036 10.690 -0.7257 0.4724 0.4956 25481TIP3 H133017 10.263 10.952 10.646 -2.2640 1.1471 -1.5072 25481TIP3 H233018 10.273 11.102 10.624 1.2644 1.6651 2.3148 25482TIP3 OH233019 5.292 0.636 10.273 0.7577 -0.0055 0.3109 25482TIP3 H133020 5.247 0.576 10.333 -0.2753 1.3264 0.9292 25482TIP3 H233021 5.237 0.638 10.195 -0.0180 1.2154 0.8597 25483TIP3 OH233022 11.078 6.097 11.005 -0.2663 -0.1129 0.1125 25483TIP3 H133023 11.168 6.111 11.034 -0.1307 -2.8419 1.3433 25483TIP3 H233024 11.078 6.010 10.965 -2.1169 0.3587 -1.0801 25484TIP3 OH233025 8.105 10.687 2.899 0.0789 0.1260 0.0625 25484TIP3 H133026 8.147 10.754 2.845 -1.2255 -0.5437 -1.8982 25484TIP3 H233027 8.030 10.731 2.939 -0.0161 0.1724 -0.1643 25485TIP3 OH233028 3.176 8.511 8.390 0.3120 0.3012 0.2103 25485TIP3 H133029 3.236 8.467 8.451 -0.3615 -1.1738 -0.1587 25485TIP3 H233030 3.195 8.472 8.305 -0.1270 0.9261 -0.1810 25486TIP3 OH233031 6.962 2.877 0.676 -0.3546 -0.0303 -0.6497 25486TIP3 H133032 6.909 2.882 0.756 -0.7483 -0.5460 -0.8644 25486TIP3 H233033 6.897 2.864 0.606 0.0826 -1.3309 -0.8445 25487TIP3 OH233034 3.829 5.410 0.163 -0.4850 -0.3277 -0.3099 25487TIP3 H133035 3.755 5.421 0.223 0.0266 -0.2000 0.3118 25487TIP3 H233036 3.847 5.316 0.164 -1.4826 -0.5548 -1.5088 25488TIP3 OH233037 3.422 5.140 4.119 -0.1115 -0.7024 -0.2766 25488TIP3 H133038 3.353 5.086 4.080 1.1972 -0.8203 -2.6384 25488TIP3 H233039 3.377 5.190 4.187 -2.0619 -2.3078 -0.2761 25489TIP3 OH233040 4.291 9.054 4.642 -0.1318 -0.3496 0.0297 25489TIP3 H133041 4.207 9.092 4.616 0.4019 0.4833 -0.5322 25489TIP3 H233042 4.311 9.095 4.726 0.2888 0.3875 -0.4221 25490TIP3 OH233043 6.447 10.832 0.732 -0.3183 0.0803 -0.1690 25490TIP3 H133044 6.421 10.740 0.726 -0.5767 0.1598 -0.2672 25490TIP3 H233045 6.434 10.867 0.644 0.0285 0.1443 -0.1939 25491TIP3 OH233046 1.940 5.944 2.846 0.5745 -0.9236 -0.1385 25491TIP3 H133047 2.015 5.948 2.905 0.8426 -0.6383 -0.4932 25491TIP3 H233048 1.870 5.904 2.898 0.5062 0.2270 0.6748 25492TIP3 OH233049 6.414 9.132 11.460 -0.3452 0.0208 -0.1078 25492TIP3 H133050 6.465 9.133 11.379 -0.7169 -1.3564 -0.3801 25492TIP3 H233051 6.438 9.213 11.505 0.3399 0.4970 -1.2998 25493TIP3 OH233052 7.200 7.940 10.133 -0.0832 0.3929 -0.1680 25493TIP3 H133053 7.285 7.962 10.095 1.1831 0.0874 2.2795 25493TIP3 H233054 7.221 7.906 10.220 -2.7464 0.5251 0.6141 25494TIP3 OH233055 1.165 6.568 2.400 -0.0729 0.7320 0.7102 25494TIP3 H133056 1.161 6.598 2.310 -0.3264 2.1057 1.1632 25494TIP3 H233057 1.253 6.592 2.430 0.8420 -1.6924 0.1961 25495TIP3 OH233058 8.953 1.727 4.553 -0.3116 0.5850 0.3825 25495TIP3 H133059 9.018 1.785 4.514 0.7924 -0.0252 1.2491 25495TIP3 H233060 8.998 1.643 4.562 -0.9185 0.3739 1.7952 25496TIP3 OH233061 4.223 10.422 8.011 0.0646 -0.2498 -0.4441 25496TIP3 H133062 4.237 10.358 7.941 0.1534 -0.7779 0.0522 25496TIP3 H233063 4.305 10.471 8.016 -0.3751 0.6395 -1.5520 25497TIP3 OH233064 0.677 6.615 1.616 -0.4028 -0.0047 0.2084 25497TIP3 H133065 0.602 6.556 1.602 -1.3366 0.9717 0.8870 25497TIP3 H233066 0.722 6.617 1.532 -0.3577 -1.6686 0.1727 25498TIP3 OH233067 2.766 5.542 0.409 -0.0977 -0.2191 -0.2494 25498TIP3 H133068 2.734 5.462 0.367 1.6807 -1.3757 0.4690 25498TIP3 H233069 2.846 5.564 0.360 0.6843 -0.2080 1.0014 25499TIP3 OH233070 10.942 2.184 1.930 -0.4125 0.3502 0.1635 25499TIP3 H133071 10.955 2.262 1.985 -0.3632 0.5228 -0.0923 25499TIP3 H233072 10.847 2.179 1.918 -0.3768 0.6909 -0.2798 25500TIP3 OH233073 1.315 5.086 3.142 -0.3103 0.1923 -0.0986 25500TIP3 H133074 1.279 5.003 3.110 -1.5400 -0.3942 2.5239 25500TIP3 H233075 1.376 5.060 3.211 1.2837 1.4227 -0.9836 25501TIP3 OH233076 6.774 10.365 0.168 -0.0665 0.4260 0.1469 25501TIP3 H133077 6.764 10.270 0.175 0.4453 0.4083 0.7068 25501TIP3 H233078 6.798 10.393 0.257 -0.4646 1.1115 0.0453 25502TIP3 OH233079 3.109 8.603 1.369 -0.1669 0.5209 -0.0013 25502TIP3 H133080 3.136 8.645 1.451 -0.8816 0.9748 0.0109 25502TIP3 H233081 3.091 8.512 1.393 -0.9623 0.7943 0.4806 25503TIP3 OH233082 9.898 6.575 3.653 0.3117 -0.0834 -0.2743 25503TIP3 H133083 9.865 6.590 3.564 -0.2297 -1.5846 -0.3418 25503TIP3 H233084 9.992 6.560 3.641 0.3517 0.3201 -0.5098 25504TIP3 OH233085 3.259 5.968 2.164 -0.2387 -0.5885 0.3699 25504TIP3 H133086 3.242 5.880 2.130 -2.3548 -0.1994 0.3219 25504TIP3 H233087 3.240 5.962 2.257 0.1418 -0.2969 0.4692 25505TIP3 OH233088 4.082 1.494 3.748 0.0543 -0.1892 0.5480 25505TIP3 H133089 4.175 1.514 3.747 -0.0699 0.3757 -0.7483 25505TIP3 H233090 4.041 1.569 3.792 -0.0287 0.7782 -1.1031 25506TIP3 OH233091 8.177 0.068 2.377 -0.6249 -0.6639 0.1222 25506TIP3 H133092 8.217 0.132 2.319 -0.6020 -0.7953 -0.0077 25506TIP3 H233093 8.139 0.002 2.319 -0.4922 -0.8616 0.2555 25507TIP3 OH233094 2.220 6.093 12.733 0.3905 -0.4802 0.1957 25507TIP3 H133095 2.311 6.066 12.746 0.1332 -2.4647 -1.6157 25507TIP3 H233096 2.170 6.039 12.793 0.2024 -1.3772 -0.7422 25508TIP3 OH233097 6.459 5.059 11.457 0.0443 0.1413 -0.2626 25508TIP3 H133098 6.483 4.987 11.399 1.0885 -0.3844 0.7576 25508TIP3 H233099 6.540 5.077 11.507 -0.4475 1.4264 0.1177 25509TIP3 OH233100 0.359 9.811 12.184 -0.6416 -0.5425 0.6155 25509TIP3 H133101 0.349 9.735 12.242 -1.5275 -0.1490 1.0077 25509TIP3 H233102 0.386 9.882 12.242 -0.3977 -0.4221 0.3530 25510TIP3 OH233103 8.507 6.302 8.165 -0.0280 -0.1118 0.8839 25510TIP3 H133104 8.459 6.272 8.243 0.3867 -0.3332 1.0560 25510TIP3 H233105 8.475 6.391 8.150 0.3128 0.1472 1.6504 25511TIP3 OH233106 0.220 5.380 0.039 0.3487 -0.4447 0.3539 25511TIP3 H133107 0.127 5.361 0.043 0.4319 -1.3666 -1.3507 25511TIP3 H233108 0.263 5.297 0.058 0.8738 0.0976 1.7121 25512TIP3 OH233109 2.007 9.946 9.180 0.1297 0.2404 -0.2022 25512TIP3 H133110 1.923 9.903 9.195 0.4235 -0.5631 -0.7958 25512TIP3 H233111 2.012 10.012 9.249 -0.2657 -0.7763 0.8440 25513TIP3 OH233112 9.465 10.617 10.840 0.1230 0.4298 0.1837 25513TIP3 H133113 9.439 10.533 10.802 0.3517 -0.9221 2.7724 25513TIP3 H233114 9.557 10.626 10.818 0.1568 -0.1182 0.0952 25514TIP3 OH233115 10.740 4.026 0.155 -0.1744 -0.8304 0.7529 25514TIP3 H133116 10.727 4.041 0.061 0.5637 0.6194 0.8566 25514TIP3 H233117 10.800 3.951 0.159 -1.1806 -1.6884 0.1126 25515TIP3 OH233118 2.741 0.418 10.217 -0.1985 0.1907 0.1925 25515TIP3 H133119 2.818 0.448 10.168 -0.0385 0.8829 0.8408 25515TIP3 H233120 2.775 0.396 10.303 -0.9961 2.5247 1.1917 25516TIP3 OH233121 10.918 0.293 9.741 0.1824 -0.8431 0.1604 25516TIP3 H133122 10.893 0.226 9.805 -0.0147 -0.3629 0.5931 25516TIP3 H233123 10.838 0.309 9.692 -0.0042 -0.2928 0.6396 25517TIP3 OH233124 3.935 7.229 12.224 -0.1032 0.5135 0.1158 25517TIP3 H133125 3.875 7.265 12.159 -0.0265 0.3947 -0.0223 25517TIP3 H233126 3.994 7.302 12.245 1.3191 -0.0668 -1.6518 25518TIP3 OH233127 2.871 10.348 4.918 0.1058 -0.7645 -0.6442 25518TIP3 H133128 2.915 10.345 5.003 -0.3717 1.5316 -0.2408 25518TIP3 H233129 2.788 10.303 4.932 -1.0378 1.6171 0.8859 25519TIP3 OH233130 0.131 3.420 1.975 -0.5727 -0.3011 -0.1337 25519TIP3 H133131 0.140 3.349 1.912 -0.4791 -0.7057 0.3276 25519TIP3 H233132 0.178 3.390 2.053 -1.6258 -0.2959 0.5362 25520TIP3 OH233133 3.162 11.617 12.731 0.5530 0.0085 -0.1984 25520TIP3 H133134 3.109 11.626 12.652 0.3542 -0.5419 -0.1277 25520TIP3 H233135 3.186 11.524 12.734 0.1745 -0.0682 0.6416 25521TIP3 OH233136 0.717 6.218 12.896 0.2105 0.4384 -0.6279 25521TIP3 H133137 0.623 6.207 12.883 -0.3719 0.8584 2.4595 25521TIP3 H233138 0.754 6.132 12.877 -1.1023 -0.3227 0.0994 25522TIP3 OH233139 4.326 8.937 0.331 0.0873 0.8021 0.0041 25522TIP3 H133140 4.231 8.938 0.314 0.3283 1.3266 -1.5028 25522TIP3 H233141 4.337 8.991 0.409 -1.0221 -0.8868 1.4154 25523TIP3 OH233142 6.467 3.191 0.618 -0.0462 0.3586 0.1215 25523TIP3 H133143 6.404 3.222 0.552 -0.3511 0.6114 0.5231 25523TIP3 H233144 6.439 3.234 0.699 -0.3662 -0.8365 0.6663 25524TIP3 OH233145 2.661 9.764 2.160 -0.2307 -0.3287 0.1451 25524TIP3 H133146 2.601 9.835 2.182 -0.5917 -1.1551 2.0735 25524TIP3 H233147 2.653 9.755 2.065 0.2883 2.5522 -0.2603 25525TIP3 OH233148 4.033 9.239 2.660 -0.1928 0.4088 -0.3748 25525TIP3 H133149 3.985 9.166 2.700 0.4886 -0.3455 -0.9065 25525TIP3 H233150 4.077 9.282 2.733 0.6481 -0.6578 -0.2340 25526TIP3 OH233151 3.081 5.903 10.768 -0.6404 -0.3392 -0.2529 25526TIP3 H133152 3.172 5.902 10.740 -0.6274 -1.7834 -0.2258 25526TIP3 H233153 3.085 5.888 10.863 -0.8850 0.1669 -0.1582 25527TIP3 OH233154 7.889 3.843 10.588 -0.0635 0.1389 0.2993 25527TIP3 H133155 7.875 3.855 10.682 -0.4477 0.4215 0.2077 25527TIP3 H233156 7.928 3.755 10.580 -0.5143 -0.0996 0.6791 25528TIP3 OH233157 3.799 5.724 12.586 -0.0890 -0.0689 -0.1399 25528TIP3 H133158 3.845 5.641 12.596 -0.1370 0.0013 0.7180 25528TIP3 H233159 3.865 5.791 12.604 0.2584 0.1424 -1.9822 25529TIP3 OH233160 5.659 2.628 1.405 -0.0796 -0.3114 -0.0497 25529TIP3 H133161 5.728 2.646 1.468 0.3494 -0.2692 -0.5231 25529TIP3 H233162 5.600 2.703 1.412 0.7430 0.4365 -0.7305 25530TIP3 OH233163 10.208 7.211 3.910 -0.0711 0.5385 0.1568 25530TIP3 H133164 10.212 7.298 3.870 1.0800 0.3526 -0.1504 25530TIP3 H233165 10.150 7.161 3.851 2.3155 0.0030 -1.8972 25531TIP3 OH233166 7.357 2.676 11.523 -0.2196 -0.4085 -0.1781 25531TIP3 H133167 7.264 2.666 11.545 -0.2576 0.7687 0.2460 25531TIP3 H233168 7.403 2.638 11.598 -0.3637 0.2402 0.2475 25532TIP3 OH233169 0.375 0.480 9.807 0.0594 -0.0532 -0.7443 25532TIP3 H133170 0.374 0.399 9.756 -0.2889 -0.6176 0.1371 25532TIP3 H233171 0.396 0.452 9.896 1.7823 1.0504 -0.7596 25533TIP3 OH233172 1.313 6.973 2.471 -0.0142 0.3591 -0.3815 25533TIP3 H133173 1.393 7.007 2.432 -0.4999 1.8647 -0.1033 25533TIP3 H233174 1.242 7.016 2.423 -0.6321 1.0599 1.1146 25534TIP3 OH233175 0.308 5.215 12.365 0.1801 0.0720 -0.0724 25534TIP3 H133176 0.312 5.132 12.317 1.2759 0.1008 -0.0609 25534TIP3 H233177 0.278 5.279 12.301 1.3224 0.0471 -0.6570 25535TIP3 OH233178 2.310 3.693 4.381 0.4742 -0.1390 0.1059 25535TIP3 H133179 2.290 3.747 4.304 0.6540 0.2635 0.3416 25535TIP3 H233180 2.325 3.756 4.451 -0.2963 -0.5128 0.6244 25536TIP3 OH233181 5.508 0.291 1.965 0.0161 -0.4201 -0.2466 25536TIP3 H133182 5.582 0.263 2.019 -0.2878 -0.5818 0.0951 25536TIP3 H233183 5.506 0.229 1.892 0.7591 0.1228 -0.7440 25537TIP3 OH233184 5.036 10.638 0.332 0.3079 -0.0138 -0.7607 25537TIP3 H133185 4.957 10.666 0.287 0.1389 0.3298 -0.2584 25537TIP3 H233186 5.097 10.711 0.322 -0.1334 0.5751 0.5508 25538TIP3 OH233187 10.232 1.578 4.150 0.2469 0.5657 -0.1238 25538TIP3 H133188 10.223 1.493 4.106 0.2227 0.0310 0.8631 25538TIP3 H233189 10.177 1.638 4.100 0.4398 0.0476 -0.9684 25539TIP3 OH233190 6.872 0.787 1.517 -0.4084 -0.4680 -0.1125 25539TIP3 H133191 6.887 0.693 1.527 -0.8884 -0.6796 -1.2669 25539TIP3 H233192 6.892 0.805 1.425 -2.8891 0.0471 -0.6122 25540TIP3 OH233193 4.227 5.711 3.505 -0.0736 0.2022 -0.3473 25540TIP3 H133194 4.164 5.652 3.463 0.2495 1.0787 -2.2044 25540TIP3 H233195 4.178 5.754 3.575 -0.3218 -2.1872 1.0529 25541TIP3 OH233196 9.067 6.539 2.476 -0.3674 -0.7192 -0.2153 25541TIP3 H133197 9.062 6.550 2.571 -2.4260 1.5735 -0.4889 25541TIP3 H233198 9.030 6.451 2.460 -0.6077 -0.8644 1.0682 25542TIP3 OH233199 1.776 10.607 1.037 0.4102 -0.1024 -0.3799 25542TIP3 H133200 1.745 10.603 0.946 -0.5173 -1.0894 -0.0415 25542TIP3 H233201 1.696 10.603 1.089 1.0312 -1.5969 0.5064 25543TIP3 OH233202 2.120 3.234 1.766 0.1927 0.6155 -0.5317 25543TIP3 H133203 2.163 3.264 1.846 -0.5932 2.0641 -0.6350 25543TIP3 H233204 2.138 3.303 1.702 0.2764 -0.2281 -1.4444 25544TIP3 OH233205 2.057 0.178 3.258 -0.0833 0.6717 -0.2047 25544TIP3 H133206 1.997 0.225 3.200 -0.3789 1.4163 0.6790 25544TIP3 H233207 2.144 0.197 3.222 -0.3137 0.4196 -0.9014 25545TIP3 OH233208 9.152 9.806 12.198 0.5833 -0.5568 0.2958 25545TIP3 H133209 9.148 9.741 12.268 -0.0828 -1.1427 -0.2701 25545TIP3 H233210 9.136 9.890 12.242 -0.5588 -0.9909 0.7649 25546TIP3 OH233211 8.763 2.020 1.566 -0.2147 0.3374 -0.3396 25546TIP3 H133212 8.845 2.036 1.612 -1.6864 2.7995 1.6990 25546TIP3 H233213 8.750 1.925 1.572 2.5184 -0.1696 -0.9540 25547TIP3 OH233214 4.208 5.288 2.332 0.8665 0.1414 0.0469 25547TIP3 H133215 4.124 5.301 2.288 0.5892 -0.0627 0.5066 25547TIP3 H233216 4.274 5.307 2.265 0.4527 0.2300 -0.3366 25548TIP3 OH233217 1.220 9.266 9.245 -0.7713 0.2071 -0.5924 25548TIP3 H133218 1.313 9.264 9.269 -0.5742 0.6321 -1.2910 25548TIP3 H233219 1.174 9.259 9.328 -0.1282 -1.3292 -0.3247 25549TIP3 OH233220 8.774 7.237 0.193 -0.0947 0.2664 -0.2846 25549TIP3 H133221 8.833 7.165 0.172 0.5550 1.4048 -2.5919 25549TIP3 H233222 8.716 7.244 0.117 -0.4636 1.8552 0.1089 25550TIP3 OH233223 2.384 2.907 1.470 0.3652 0.0300 0.2431 25550TIP3 H133224 2.370 2.994 1.506 -3.1249 -0.4285 0.2912 25550TIP3 H233225 2.374 2.918 1.375 -0.1035 -0.3226 0.2506 25551TIP3 OH233226 9.861 11.531 2.742 -0.5302 0.0172 -0.2705 25551TIP3 H133227 9.796 11.527 2.812 0.3453 -1.5973 0.4790 25551TIP3 H233228 9.859 11.623 2.714 -1.9231 0.3758 0.8703 25552TIP3 OH233229 11.882 3.626 8.947 0.0163 -0.1913 -0.1395 25552TIP3 H133230 11.834 3.709 8.951 0.4863 0.0543 0.5334 25552TIP3 H233231 11.973 3.649 8.966 -0.1320 -1.0814 2.0362 25553TIP3 OH233232 10.551 4.082 0.946 0.0038 -0.0701 0.7778 25553TIP3 H133233 10.476 4.030 0.916 -0.0903 0.5586 -0.1287 25553TIP3 H233234 10.513 4.166 0.973 0.5074 0.9157 -1.3328 25554TIP3 OH233235 7.196 5.958 11.853 0.2440 0.2309 -0.1513 25554TIP3 H133236 7.216 5.864 11.855 0.2527 0.2380 0.2436 25554TIP3 H233237 7.240 5.994 11.930 1.5252 0.8364 -1.1452 25555TIP3 OH233238 7.235 9.377 8.988 -1.2072 -0.1470 0.1046 25555TIP3 H133239 7.181 9.442 9.034 -0.2042 0.1130 0.9433 25555TIP3 H233240 7.187 9.295 8.998 -1.9182 0.2511 0.0220 25556TIP3 OH233241 8.897 1.817 2.043 -0.5225 0.5117 0.0440 25556TIP3 H133242 8.838 1.767 2.100 0.9642 -1.0076 0.3306 25556TIP3 H233243 8.945 1.873 2.103 -0.3425 0.3575 0.0441 25557TIP3 OH233244 4.775 6.556 11.992 0.0325 -0.5135 0.3844 25557TIP3 H133245 4.811 6.620 12.053 0.7308 -0.7056 0.1790 25557TIP3 H233246 4.681 6.557 12.009 -0.2172 1.7860 -0.7591 25558TIP3 OH233247 2.844 6.787 0.020 -0.2162 -0.0137 0.6214 25558TIP3 H133248 2.866 6.876 -0.010 -2.9329 0.6654 0.3671 25558TIP3 H233249 2.749 6.782 0.010 -0.1204 -3.0516 0.4649 25559TIP3 OH233250 10.452 6.679 0.715 0.0208 -0.0176 0.2620 25559TIP3 H133251 10.383 6.620 0.745 1.0438 -1.1934 0.4099 25559TIP3 H233252 10.517 6.621 0.675 -0.4211 1.2930 -2.6296 25560TIP3 OH233253 6.182 11.461 1.269 -0.3294 -0.1972 0.6818 25560TIP3 H133254 6.146 11.511 1.343 -0.3466 -1.2378 1.3996 25560TIP3 H233255 6.256 11.513 1.239 -1.6137 1.3231 0.0267 25561TIP3 OH233256 5.724 5.751 12.594 0.2390 0.6633 -0.0267 25561TIP3 H133257 5.688 5.663 12.610 -0.7516 0.9936 -0.3401 25561TIP3 H233258 5.806 5.753 12.643 -0.1294 -0.1570 0.6502 25562TIP3 OH233259 4.096 0.203 2.400 0.1602 -0.3354 -0.1799 25562TIP3 H133260 4.019 0.237 2.445 1.0762 -0.9921 2.0073 25562TIP3 H233261 4.060 0.141 2.336 -1.1491 0.0890 0.0960 25563TIP3 OH233262 5.085 4.421 9.176 -0.5485 0.2558 0.0438 25563TIP3 H133263 5.120 4.413 9.265 -0.7338 -1.0614 0.0186 25563TIP3 H233264 5.159 4.401 9.119 -0.9348 -0.9433 -0.0461 25564TIP3 OH233265 10.234 9.221 2.709 -0.1766 0.6716 0.1380 25564TIP3 H133266 10.212 9.185 2.795 -0.3650 1.1568 0.2943 25564TIP3 H233267 10.197 9.159 2.647 0.3056 0.1020 0.3994 25565TIP3 OH233268 1.633 5.064 10.422 -0.8288 0.0414 0.0170 25565TIP3 H133269 1.678 5.004 10.362 -2.8331 -1.5359 -0.0020 25565TIP3 H233270 1.679 5.147 10.410 1.8764 -1.3624 -0.1688 25566TIP3 OH233271 6.256 5.294 10.074 -0.1138 0.0138 -0.4479 25566TIP3 H133272 6.344 5.329 10.061 -0.1578 0.7022 0.9900 25566TIP3 H233273 6.199 5.351 10.021 0.1059 0.6205 -0.0339 25567TIP3 OH233274 2.237 1.338 3.073 0.5947 -0.5268 0.6246 25567TIP3 H133275 2.242 1.250 3.035 0.0541 0.2043 -1.2476 25567TIP3 H233276 2.158 1.337 3.127 -0.2128 -0.8142 -0.5158 25568TIP3 OH233277 6.073 10.385 1.411 -0.2239 -0.2635 0.0198 25568TIP3 H133278 5.997 10.348 1.456 -1.3979 1.7725 -0.1416 25568TIP3 H233279 6.127 10.310 1.388 -1.0069 -1.5944 2.2521 25569TIP3 OH233280 11.478 7.899 2.784 -0.1865 0.1767 0.1001 25569TIP3 H133281 11.451 7.944 2.704 0.2908 0.0548 -0.1313 25569TIP3 H233282 11.573 7.908 2.786 0.1000 -2.1250 -0.7558 25570TIP3 OH233283 2.455 3.590 12.316 -0.0593 -0.1602 -0.1064 25570TIP3 H133284 2.449 3.541 12.235 1.6936 1.1590 -1.1111 25570TIP3 H233285 2.366 3.588 12.352 -0.2332 -3.3748 -0.4148 25571TIP3 OH233286 0.563 9.726 12.827 0.7662 0.6425 -0.4624 25571TIP3 H133287 0.646 9.759 12.792 1.5960 -0.4930 0.3461 25571TIP3 H233288 0.551 9.641 12.785 -0.5846 1.2697 -1.4128 25572TIP3 OH233289 1.784 8.753 2.217 -0.0554 0.1681 0.9299 25572TIP3 H133290 1.875 8.746 2.191 -0.7158 0.6569 -1.8105 25572TIP3 H233291 1.757 8.663 2.236 0.5891 -0.1784 0.2295 25573TIP3 OH233292 5.756 2.130 11.391 -0.1699 -0.1672 -0.3924 25573TIP3 H133293 5.780 2.122 11.484 -0.6619 0.0735 -0.2399 25573TIP3 H233294 5.660 2.128 11.392 -0.1814 -2.5483 -1.0982 25574TIP3 OH233295 8.976 3.108 8.953 0.3368 -0.3425 -0.1979 25574TIP3 H133296 8.924 3.182 8.984 1.1759 1.1787 -2.1899 25574TIP3 H233297 8.933 3.082 8.871 1.6377 -0.2107 -0.9468 25575TIP3 OH233298 8.067 1.082 8.149 0.0723 0.1010 -0.3752 25575TIP3 H133299 8.020 1.004 8.121 0.4712 -1.1030 2.0573 25575TIP3 H233300 8.149 1.081 8.100 1.3952 -2.7105 1.6487 25576TIP3 OH233301 0.225 2.689 11.326 -0.5330 -0.2096 0.1183 25576TIP3 H133302 0.261 2.650 11.247 0.2295 -1.3698 0.9995 25576TIP3 H233303 0.301 2.704 11.382 -0.8833 1.9758 0.0923 25577TIP3 OH233304 5.156 1.548 12.072 -0.4479 -0.0581 0.9648 25577TIP3 H133305 5.081 1.590 12.113 -0.9269 1.0281 -0.9236 25577TIP3 H233306 5.124 1.461 12.048 -1.1289 0.3877 0.1928 25578TIP3 OH233307 7.075 4.642 10.712 -0.3054 -0.0256 -0.1920 25578TIP3 H133308 7.122 4.618 10.792 0.0833 -0.9325 -0.6734 25578TIP3 H233309 7.128 4.712 10.674 0.6298 -0.9573 -0.6690 25579TIP3 OH233310 7.159 9.997 12.158 -0.3404 0.1336 -0.3423 25579TIP3 H133311 7.178 9.918 12.209 0.4341 1.6529 1.9205 25579TIP3 H233312 7.064 10.001 12.154 -0.4375 0.0824 1.2578 25580TIP3 OH233313 3.516 2.803 3.431 -0.4478 0.0937 0.1907 25580TIP3 H133314 3.596 2.763 3.466 0.2599 0.5121 -0.8899 25580TIP3 H233315 3.480 2.737 3.372 -0.8448 -0.0506 0.5912 25581TIP3 OH233316 3.391 8.680 2.466 0.3360 0.5223 0.6332 25581TIP3 H133317 3.481 8.703 2.488 0.5833 -1.7705 2.3605 25581TIP3 H233318 3.399 8.632 2.383 -0.0172 4.7594 -2.1204 25582TIP3 OH233319 3.215 8.639 10.802 -0.3811 0.2675 -0.2001 25582TIP3 H133320 3.310 8.636 10.812 0.1265 1.7816 -3.4013 25582TIP3 H233321 3.186 8.708 10.862 0.4066 -0.5522 1.1812 25583TIP3 OH233322 7.904 2.357 10.937 0.6534 0.1140 -0.3964 25583TIP3 H133323 7.819 2.313 10.944 -0.0703 1.5999 0.7588 25583TIP3 H233324 7.945 2.344 11.023 0.7604 1.0114 -0.3008 25584TIP3 OH233325 0.198 3.713 9.052 -0.2653 0.4289 -0.5605 25584TIP3 H133326 0.231 3.640 9.105 0.0587 0.1360 -1.1652 25584TIP3 H233327 0.165 3.776 9.117 0.6343 0.3239 0.0139 25585TIP3 OH233328 10.964 7.261 10.377 -0.4796 0.0063 0.4460 25585TIP3 H133329 11.027 7.318 10.421 1.0442 0.3412 -1.9394 25585TIP3 H233330 11.016 7.217 10.309 -2.2968 -1.8033 0.1413 25586TIP3 OH233331 8.137 5.050 11.853 0.7513 0.1907 0.2191 25586TIP3 H133332 8.051 5.091 11.851 0.7317 0.1391 -0.1661 25586TIP3 H233333 8.126 4.971 11.800 1.2856 0.6851 -0.6534 25587TIP3 OH233334 6.958 8.954 2.129 -0.2172 0.5748 -0.0859 25587TIP3 H133335 6.935 8.931 2.219 0.3950 -0.0972 -0.0924 25587TIP3 H233336 6.939 9.048 2.123 1.4297 1.0638 1.3106 25588TIP3 OH233337 11.012 3.386 4.190 0.3762 -0.4950 0.1087 25588TIP3 H133338 10.970 3.413 4.108 2.1571 -0.6120 -0.8782 25588TIP3 H233339 10.939 3.360 4.247 -0.8534 -1.4686 -1.8138 25589TIP3 OH233340 0.925 9.413 0.546 -0.0487 0.5572 -0.1602 25589TIP3 H133341 0.975 9.484 0.586 1.2617 -0.0158 -0.7087 25589TIP3 H233342 0.988 9.341 0.539 -1.4272 -0.7652 0.6536 25590TIP3 OH233343 2.306 9.216 8.109 0.1789 -0.1284 0.2494 25590TIP3 H133344 2.216 9.241 8.087 0.3473 0.0958 -0.1840 25590TIP3 H233345 2.355 9.228 8.028 -0.3980 -5.5937 -1.3408 25591TIP3 OH233346 6.398 11.090 1.424 0.3396 -0.2745 -0.0668 25591TIP3 H133347 6.421 11.164 1.367 -1.5369 0.4656 0.0581 25591TIP3 H233348 6.432 11.013 1.378 2.1086 0.6007 -0.3254 25592TIP3 OH233349 9.656 3.572 10.488 0.1215 -0.0860 -0.3895 25592TIP3 H133350 9.642 3.549 10.579 0.1406 -1.8668 -0.8093 25592TIP3 H233351 9.636 3.492 10.439 -1.6034 1.3029 -2.1094 25593TIP3 OH233352 10.463 7.558 12.709 -0.4358 0.0614 0.8380 25593TIP3 H133353 10.452 7.516 12.624 -0.6453 0.2803 0.7550 25593TIP3 H233354 10.393 7.521 12.763 0.5858 -1.1858 1.3631 25594TIP3 OH233355 6.881 5.365 5.296 -0.9420 -0.1065 -0.2434 25594TIP3 H133356 6.885 5.276 5.263 -2.0551 0.5890 -2.4916 25594TIP3 H233357 6.948 5.369 5.363 0.5485 -2.0686 -1.5098 25595TIP3 OH233358 3.923 6.890 1.001 -0.2488 0.4500 0.3695 25595TIP3 H133359 4.000 6.945 1.020 -0.4077 1.1851 -0.9773 25595TIP3 H233360 3.867 6.946 0.947 -1.4595 -0.2896 0.8386 25596TIP3 OH233361 3.138 7.524 5.290 -0.1853 0.1810 -0.5125 25596TIP3 H133362 3.178 7.477 5.363 -2.2467 -3.3424 -1.4273 25596TIP3 H233363 3.212 7.553 5.236 1.3754 2.7673 2.7122 25597TIP3 OH233364 10.499 3.032 8.843 -0.8968 0.8502 -0.1583 25597TIP3 H133365 10.572 2.971 8.853 -1.1564 0.6436 0.5179 25597TIP3 H233366 10.459 3.037 8.930 -1.2333 1.5385 -0.3423 25598TIP3 OH233367 6.921 10.741 1.345 0.4064 0.1503 -0.1947 25598TIP3 H133368 6.927 10.834 1.365 -1.4244 -0.1178 1.9418 25598TIP3 H233369 6.840 10.733 1.295 -1.8488 -0.6799 3.2446 25599TIP3 OH233370 11.243 11.180 11.323 0.2870 0.2663 0.0899 25599TIP3 H133371 11.244 11.152 11.414 1.1898 0.4636 0.1486 25599TIP3 H233372 11.181 11.121 11.280 0.7187 -0.5720 0.6026 25600TIP3 OH233373 3.584 4.854 9.142 -0.6695 0.1126 -0.4452 25600TIP3 H133374 3.589 4.761 9.161 -1.8349 0.2283 0.4998 25600TIP3 H233375 3.676 4.881 9.131 -0.2080 -0.8273 0.8522 25601TIP3 OH233376 2.959 1.406 8.469 -0.1785 -0.7357 -0.0729 25601TIP3 H133377 3.011 1.343 8.519 0.0310 -0.7435 -0.2966 25601TIP3 H233378 3.018 1.437 8.400 -0.5220 -0.8672 -0.4330 25602TIP3 OH233379 8.514 1.395 9.392 -0.1118 -0.2992 -0.1387 25602TIP3 H133380 8.434 1.367 9.435 0.7704 0.2712 1.9655 25602TIP3 H233381 8.502 1.489 9.376 -0.5922 -0.5792 -1.5709 25603TIP3 OH233382 3.558 8.725 9.946 0.3946 -0.5257 -0.8561 25603TIP3 H133383 3.481 8.680 9.982 -0.2758 0.1285 -1.4535 25603TIP3 H233384 3.631 8.695 10.001 -0.5560 0.3071 0.9451 25604TIP3 OH233385 8.305 9.481 11.264 0.1927 -0.1317 -0.1548 25604TIP3 H133386 8.383 9.481 11.209 0.6620 1.2919 0.4668 25604TIP3 H233387 8.334 9.442 11.346 0.4856 1.1365 0.3612 25605TIP3 OH233388 6.653 1.977 8.946 -0.8860 0.0781 0.2791 25605TIP3 H133389 6.648 2.051 9.007 -0.7909 0.5937 -0.3214 25605TIP3 H233390 6.616 2.011 8.864 -4.4783 -1.6591 0.9738 25606TIP3 OH233391 8.374 9.709 2.393 0.5850 0.1290 0.0911 25606TIP3 H133392 8.365 9.638 2.329 1.5426 1.6605 -1.8593 25606TIP3 H233393 8.409 9.782 2.343 3.8624 0.7134 2.8762 25607TIP3 OH233394 10.451 4.852 12.960 0.1213 -0.4239 0.1656 25607TIP3 H133395 10.542 4.875 12.945 1.0809 -2.9125 1.5356 25607TIP3 H233396 10.404 4.886 12.884 2.2597 0.4928 -0.8050 25608TIP3 OH233397 7.671 10.982 2.522 -0.7057 -0.0291 0.1655 25608TIP3 H133398 7.757 10.975 2.480 -0.7856 -1.0046 0.1474 25608TIP3 H233399 7.666 11.074 2.549 0.7332 -0.1581 0.9962 25609TIP3 OH233400 7.138 5.014 0.353 -0.1417 -0.5774 0.3678 25609TIP3 H133401 7.095 5.099 0.350 2.7590 1.1691 2.4939 25609TIP3 H233402 7.111 4.977 0.437 0.8264 -0.3859 0.7771 25610TIP3 OH233403 6.443 7.738 12.358 -0.7681 0.3657 0.1283 25610TIP3 H133404 6.414 7.747 12.267 -1.3577 0.7948 0.3543 25610TIP3 H233405 6.466 7.827 12.385 2.1856 -0.0882 -0.4722 25611TIP3 OH233406 4.938 5.032 1.436 0.3698 0.3278 -0.1256 25611TIP3 H133407 4.939 5.086 1.515 -1.4886 -0.7153 0.6904 25611TIP3 H233408 4.851 4.991 1.437 0.7489 -0.6228 -2.0997 25612TIP3 OH233409 0.288 6.142 3.572 0.8664 -0.0493 0.4963 25612TIP3 H133410 0.235 6.110 3.645 0.0035 0.7287 0.2465 25612TIP3 H233411 0.377 6.117 3.593 0.5025 -0.6604 1.3514 25613TIP3 OH233412 6.505 10.396 1.443 0.4830 0.2909 0.2422 25613TIP3 H133413 6.575 10.425 1.501 1.9549 2.1323 -2.2668 25613TIP3 H233414 6.542 10.403 1.355 -2.3968 -0.0416 -1.1097 25614TIP3 OH233415 0.581 7.749 2.736 0.1175 0.2674 0.1501 25614TIP3 H133416 0.671 7.772 2.757 0.7073 -2.1338 0.5829 25614TIP3 H233417 0.587 7.661 2.698 -2.0459 0.0350 0.2064 25615TIP3 OH233418 5.918 7.171 0.315 0.4195 0.3409 -0.4571 25615TIP3 H133419 5.951 7.082 0.327 0.0773 0.4429 1.6089 25615TIP3 H233420 5.968 7.224 0.377 -2.1744 0.8293 1.3646 25616TIP3 OH233421 2.905 7.787 1.090 0.3340 0.2467 -0.5137 25616TIP3 H133422 2.816 7.821 1.097 -0.1321 -0.6725 -1.6185 25616TIP3 H233423 2.898 7.697 1.120 1.1911 0.5703 0.7168 25617TIP3 OH233424 11.390 6.293 2.635 0.1082 0.3005 -0.2573 25617TIP3 H133425 11.302 6.292 2.597 -0.4851 -0.0078 1.0608 25617TIP3 H233426 11.413 6.386 2.640 -0.1715 0.3875 -0.5482 25618TIP3 OH233427 5.128 4.324 3.142 -0.1419 -0.3803 -0.1485 25618TIP3 H133428 5.187 4.361 3.077 0.9822 -0.4544 0.7876 25618TIP3 H233429 5.151 4.231 3.147 -0.7763 -0.5502 -0.2158 25619TIP3 OH233430 0.418 8.684 11.567 -0.3790 0.0755 -0.4711 25619TIP3 H133431 0.404 8.723 11.653 2.8901 1.6230 -0.4785 25619TIP3 H233432 0.337 8.636 11.548 -1.1266 -0.5525 3.5361 25620TIP3 OH233433 0.771 7.911 3.586 0.5505 0.3747 0.2644 25620TIP3 H133434 0.686 7.954 3.578 1.4823 1.9563 -2.5092 25620TIP3 H233435 0.826 7.973 3.635 0.5227 -0.0150 0.8046 25621TIP3 OH233436 8.937 3.148 1.800 0.2477 -0.2878 0.3126 25621TIP3 H133437 8.969 3.075 1.748 0.6308 0.5144 -0.6159 25621TIP3 H233438 9.012 3.172 1.856 0.2636 -0.3345 0.3110 25622TIP3 OH233439 6.184 2.490 0.899 0.4667 -0.1042 0.0429 25622TIP3 H133440 6.144 2.418 0.948 1.3363 -0.9456 -0.4665 25622TIP3 H233441 6.184 2.461 0.808 0.7907 0.5576 -0.1770 25623TIP3 OH233442 11.372 8.452 3.994 0.9019 -0.5833 0.1776 25623TIP3 H133443 11.385 8.386 4.062 -1.6538 -1.1872 0.1730 25623TIP3 H233444 11.314 8.517 4.034 3.1461 1.6510 0.0990 25624TIP3 OH233445 3.233 5.189 11.807 0.6095 -0.0065 0.4286 25624TIP3 H133446 3.295 5.129 11.848 -1.6967 -1.2812 2.3599 25624TIP3 H233447 3.256 5.275 11.843 0.2018 -0.7380 2.5859 25625TIP3 OH233448 8.106 7.192 12.646 -0.4209 -0.1535 -0.1545 25625TIP3 H133449 8.042 7.220 12.711 -1.5349 0.0609 -1.3201 25625TIP3 H233450 8.093 7.097 12.639 0.1186 -0.2719 0.3616 25626TIP3 OH233451 1.525 4.350 0.566 -0.0962 -0.4615 0.3243 25626TIP3 H133452 1.544 4.298 0.644 0.2664 -0.3298 0.3256 25626TIP3 H233453 1.604 4.344 0.512 1.0864 2.2666 1.5389 25627TIP3 OH233454 4.986 5.983 8.439 0.3098 -0.2504 -0.3686 25627TIP3 H133455 4.978 5.887 8.438 -1.3653 -0.1719 -2.9026 25627TIP3 H233456 4.914 6.014 8.384 2.0474 2.3538 -1.3875 25628TIP3 OH233457 4.100 8.559 2.519 0.1531 0.1872 0.4990 25628TIP3 H133458 4.162 8.494 2.552 -1.2234 -0.5334 1.8269 25628TIP3 H233459 4.047 8.583 2.596 -1.2491 0.7113 -0.5732 25629TIP3 OH233460 10.609 6.196 11.572 0.4993 -0.5867 -0.6862 25629TIP3 H133461 10.649 6.151 11.646 -0.3904 1.1422 0.9293 25629TIP3 H233462 10.665 6.273 11.558 -0.2790 0.0005 -0.6639 25630TIP3 OH233463 2.279 8.827 2.163 0.2649 1.0984 -0.4334 25630TIP3 H133464 2.372 8.822 2.141 0.1645 1.7669 -1.0464 25630TIP3 H233465 2.266 8.916 2.195 -0.3775 1.3751 -1.4132 25631TIP3 OH233466 3.962 5.291 0.719 0.1377 -0.0921 -0.2537 25631TIP3 H133467 3.950 5.310 0.626 -1.0801 -0.1672 -0.1386 25631TIP3 H233468 4.044 5.334 0.742 -0.2101 1.0846 -1.0620 25632TIP3 OH233469 9.100 8.629 11.945 -0.7722 0.3441 -0.0626 25632TIP3 H133470 9.133 8.706 11.992 -0.0729 0.0685 -0.0977 25632TIP3 H233471 9.172 8.602 11.889 -0.6302 -0.9448 0.6976 25633TIP3 OH233472 2.154 3.334 12.327 0.3403 0.2037 -0.3254 25633TIP3 H133473 2.142 3.420 12.367 -0.7414 -0.4853 0.9091 25633TIP3 H233474 2.164 3.274 12.400 -1.1816 -1.0356 -1.0527 25634TIP3 OH233475 11.747 4.263 10.701 -0.0099 0.5728 -0.3970 25634TIP3 H133476 11.843 4.259 10.695 0.1044 0.3905 1.2002 25634TIP3 H233477 11.718 4.267 10.610 1.4721 -0.3732 -0.9574 25635TIP3 OH233478 8.064 3.958 1.344 -0.8637 -0.1097 -0.2034 25635TIP3 H133479 8.127 4.020 1.306 -2.2501 1.2224 -0.4555 25635TIP3 H233480 8.068 3.881 1.287 1.6411 -0.7326 0.7063 25636TIP3 OH233481 10.093 2.355 12.336 0.7684 -0.3389 0.3982 25636TIP3 H133482 10.111 2.268 12.373 0.1341 0.0478 1.6583 25636TIP3 H233483 10.001 2.371 12.356 -0.8415 -1.6383 -4.5907 25637TIP3 OH233484 2.723 2.679 1.122 -0.1182 -0.0845 0.7576 25637TIP3 H133485 2.704 2.690 1.029 -1.9545 -0.5870 1.0308 25637TIP3 H233486 2.816 2.701 1.131 0.0941 -0.0618 -1.1826 25638TIP3 OH233487 0.582 4.607 10.908 0.4570 -0.2479 0.0104 25638TIP3 H133488 0.528 4.680 10.878 -1.9790 -2.4452 -1.4054 25638TIP3 H233489 0.667 4.622 10.868 -0.9717 0.1174 -3.1845 25639TIP3 OH233490 8.643 8.270 11.963 -0.1492 0.3216 -0.6266 25639TIP3 H133491 8.553 8.243 11.978 -0.4215 -0.3601 -3.0322 25639TIP3 H233492 8.695 8.192 11.983 0.0792 0.9815 1.6661 25640TIP3 OH233493 4.544 0.570 12.904 0.7387 -0.0873 -1.3449 25640TIP3 H133494 4.454 0.566 12.871 0.3740 -0.2492 -0.3561 25640TIP3 H233495 4.543 0.516 12.983 2.5395 -3.1348 -3.1957 25641TIP3 OH233496 0.600 3.984 9.831 0.2730 0.3673 -0.4618 25641TIP3 H133497 0.575 3.981 9.923 -0.7717 -0.9162 -0.7519 25641TIP3 H233498 0.656 3.907 9.818 -2.0495 -1.2768 -1.5054 25642TIP3 OH233499 1.470 0.071 3.585 -0.2941 0.1255 0.1754 25642TIP3 H133500 1.422 -0.009 3.565 -0.2747 0.0693 0.3572 25642TIP3 H233501 1.543 0.042 3.639 -2.3494 0.7155 3.5102 25643TIP3 OH233502 1.333 4.666 10.686 -0.1082 -0.2494 -0.0315 25643TIP3 H133503 1.271 4.722 10.638 0.0028 0.6414 0.8508 25643TIP3 H233504 1.419 4.697 10.659 -0.0434 -0.2549 0.1710 25644TIP3 OH233505 7.132 1.253 9.067 -0.3453 0.5651 0.0831 25644TIP3 H133506 7.114 1.191 9.138 -0.9590 0.4031 -0.2157 25644TIP3 H233507 7.104 1.208 8.987 0.2272 0.7955 -0.2604 25645TIP3 OH233508 3.708 11.740 10.619 0.1295 -0.2311 0.3238 25645TIP3 H133509 3.763 11.810 10.584 0.4721 -0.2939 0.7363 25645TIP3 H233510 3.641 11.785 10.669 -0.6436 -0.1135 -0.7785 25646TIP3 OH233511 6.002 11.293 3.068 0.0939 -0.1035 -0.5750 25646TIP3 H133512 6.029 11.310 3.158 0.0990 -0.5936 -0.4817 25646TIP3 H233513 5.906 11.300 3.070 0.0661 -0.4700 -0.4489 25647TIP3 OH233514 1.420 2.544 9.116 -0.2868 -0.3596 0.8221 25647TIP3 H133515 1.469 2.584 9.186 0.5846 -0.8049 0.4834 25647TIP3 H233516 1.473 2.558 9.037 -0.9370 -0.4143 0.3606 25648TIP3 OH233517 5.715 9.029 11.955 -0.2767 -0.1108 -0.4998 25648TIP3 H133518 5.775 8.956 11.965 -0.6453 -0.2947 0.4819 25648TIP3 H233519 5.736 9.088 12.027 -1.1485 -0.0947 -0.2449 25649TIP3 OH233520 4.875 6.697 11.381 -0.4273 -0.3828 -0.0034 25649TIP3 H133521 4.828 6.722 11.461 -2.2304 -2.8456 -0.2117 25649TIP3 H233522 4.892 6.780 11.337 -1.6667 0.8451 1.6843 25650TIP3 OH233523 9.089 4.722 12.930 0.0458 -0.0825 -0.0735 25650TIP3 H133524 9.051 4.734 12.843 -0.4286 -0.0281 0.1391 25650TIP3 H233525 9.018 4.744 12.990 0.2488 -0.5128 0.3273 25651TIP3 OH233526 5.973 2.333 1.064 -0.7196 -0.5727 -0.0754 25651TIP3 H133527 5.916 2.346 1.139 0.1935 1.2311 0.3641 25651TIP3 H233528 5.915 2.340 0.988 -1.1584 0.8671 0.3689 25652TIP3 OH233529 11.883 6.910 3.045 0.0409 0.5457 -0.1085 25652TIP3 H133530 11.941 6.847 3.088 -0.3488 -0.8633 -1.5411 25652TIP3 H233531 11.794 6.879 3.066 -0.2040 2.0573 1.1820 25653TIP3 OH233532 0.481 5.964 4.020 -0.3841 -0.0237 -0.3743 25653TIP3 H133533 0.503 5.928 4.106 0.1288 1.9590 0.3902 25653TIP3 H233534 0.430 6.042 4.040 -0.2727 0.4557 -1.8806 25654TIP3 OH233535 8.436 7.034 9.737 0.2185 -0.1844 0.5797 25654TIP3 H133536 8.371 7.019 9.806 -1.1602 -0.3531 -0.7102 25654TIP3 H233537 8.423 7.125 9.711 1.2023 0.0906 0.9723 25655TIP3 OH233538 7.320 11.871 1.732 1.2293 0.8407 -0.0676 25655TIP3 H133539 7.352 11.881 1.822 -0.2695 1.3491 0.4313 25655TIP3 H233540 7.323 11.776 1.716 1.5164 0.7508 0.5111 25656TIP3 OH233541 3.124 6.168 1.282 0.6253 -0.1126 -0.3276 25656TIP3 H133542 3.065 6.101 1.316 0.2834 -0.1256 -0.9312 25656TIP3 H233543 3.189 6.181 1.352 -0.0606 -0.1276 0.3174 25657TIP3 OH233544 0.771 2.370 0.659 0.2024 -0.0704 0.2277 25657TIP3 H133545 0.803 2.378 0.570 -1.1338 -0.3899 -0.3014 25657TIP3 H233546 0.678 2.394 0.654 0.3169 0.8075 1.6917 25658TIP3 OH233547 1.956 8.399 11.496 -0.4964 0.0373 0.1696 25658TIP3 H133548 2.038 8.440 11.526 0.2623 -0.1255 -1.5780 25658TIP3 H233549 1.984 8.333 11.434 -1.9964 0.4230 -0.9589 25659TIP3 OH233550 9.912 0.277 1.875 0.1183 0.1403 -0.0182 25659TIP3 H133551 9.882 0.364 1.849 1.0473 1.0686 1.7939 25659TIP3 H233552 9.923 0.283 1.970 0.3461 -1.9264 0.1275 25660TIP3 OH233553 7.670 0.054 0.437 -0.1053 0.5501 0.4307 25660TIP3 H133554 7.584 0.096 0.434 -0.5823 -0.3614 0.8310 25660TIP3 H233555 7.701 0.056 0.346 -1.2311 -0.4633 -0.0003 25661TIP3 OH233556 7.842 2.030 8.188 0.4839 0.1166 0.7903 25661TIP3 H133557 7.751 2.048 8.212 -0.1865 -1.6034 -0.2554 25661TIP3 H233558 7.858 1.941 8.220 1.5360 0.0810 0.2277 25662TIP3 OH233559 7.424 0.246 1.176 -0.2950 0.3689 0.3086 25662TIP3 H133560 7.458 0.332 1.152 0.5436 0.5165 1.8541 25662TIP3 H233561 7.333 0.262 1.200 -0.5309 0.5742 -0.6792 25663TIP3 OH233562 7.868 8.645 3.292 0.3407 -0.2715 0.3101 25663TIP3 H133563 7.818 8.586 3.349 -0.1553 -0.7904 -0.6311 25663TIP3 H233564 7.853 8.611 3.203 0.4954 0.9441 -0.2008 25664TIP3 OH233565 1.755 4.088 1.088 0.5025 -0.2384 -0.4255 25664TIP3 H133566 1.699 4.055 1.158 -1.1615 1.5273 -0.8369 25664TIP3 H233567 1.842 4.097 1.129 -0.2327 -0.0285 1.1624 25665TIP3 OH233568 9.368 7.355 0.415 -0.1744 -0.4525 0.5813 25665TIP3 H133569 9.442 7.299 0.391 -0.2705 -0.1698 -0.4310 25665TIP3 H233570 9.389 7.386 0.504 1.9789 1.2751 -0.4159 25666TIP3 OH233571 7.418 3.495 4.221 0.0957 0.3491 -0.0896 25666TIP3 H133572 7.441 3.581 4.254 0.2340 -0.1466 1.1379 25666TIP3 H233573 7.489 3.438 4.250 -0.5554 -0.3878 0.0901 25667TIP3 OH233574 2.427 2.073 11.013 -0.0757 -0.0430 -0.6884 25667TIP3 H133575 2.340 2.113 11.016 -0.8990 -1.8307 0.3825 25667TIP3 H233576 2.487 2.148 11.012 -1.5832 1.2179 -0.5463 25668TIP3 OH233577 8.081 4.411 4.250 0.4443 0.3222 -0.0352 25668TIP3 H133578 8.032 4.458 4.317 0.2926 -0.9016 0.7583 25668TIP3 H233579 8.022 4.339 4.225 1.2596 -0.3494 -0.0711 25669TIP3 OH233580 4.808 10.890 10.034 -1.0560 -0.1748 0.6749 25669TIP3 H133581 4.767 10.807 10.057 -0.1227 -0.7369 0.3998 25669TIP3 H233582 4.859 10.914 10.112 -0.7328 -0.2492 0.4894 25670TIP3 OH233583 2.239 0.366 0.991 0.0037 0.0054 0.0447 25670TIP3 H133584 2.209 0.346 1.080 2.5678 0.1127 1.0072 25670TIP3 H233585 2.165 0.414 0.951 -2.2656 -2.3301 1.1368 25671TIP3 OH233586 10.824 6.418 10.215 0.7447 -0.0336 -0.2809 25671TIP3 H133587 10.800 6.440 10.305 -0.1719 -0.4118 -0.4192 25671TIP3 H233588 10.740 6.408 10.170 1.2032 0.8310 -1.3494 25672TIP3 OH233589 2.273 4.328 2.487 0.0018 0.4583 -1.0645 25672TIP3 H133590 2.311 4.393 2.547 -1.2151 0.4704 -0.2758 25672TIP3 H233591 2.316 4.344 2.404 2.6793 -0.3544 0.0479 25673TIP3 OH233592 5.824 2.470 1.900 0.1408 -0.1395 0.8527 25673TIP3 H133593 5.917 2.461 1.924 0.1909 -0.1223 0.6715 25673TIP3 H233594 5.777 2.461 1.982 0.4143 1.7131 1.2594 25674TIP3 OH233595 0.145 10.262 3.792 -0.1330 -0.6104 -0.3095 25674TIP3 H133596 0.163 10.187 3.734 -0.1467 -1.2383 0.4879 25674TIP3 H233597 0.050 10.262 3.803 -0.1555 -0.3320 -0.4861 25675TIP3 OH233598 0.697 6.920 0.625 -0.1832 0.0507 -0.3356 25675TIP3 H133599 0.627 6.953 0.569 -0.7531 0.9824 0.8871 25675TIP3 H233600 0.713 6.990 0.688 1.2892 -0.4740 -0.0754 25676TIP3 OH233601 1.575 7.349 8.923 0.5252 1.0437 -0.2293 25676TIP3 H133602 1.663 7.386 8.911 1.1785 -1.0964 -3.3312 25676TIP3 H233603 1.526 7.376 8.846 -1.1205 1.0049 0.7507 25677TIP3 OH233604 9.463 7.174 2.122 -0.2622 0.3513 0.1773 25677TIP3 H133605 9.474 7.130 2.038 -1.2273 0.1761 0.1330 25677TIP3 H233606 9.549 7.211 2.141 -0.1690 0.8343 -1.1312 25678TIP3 OH233607 3.968 8.301 1.771 0.2117 0.1125 -0.8752 25678TIP3 H133608 3.951 8.207 1.771 0.3841 0.0807 -0.5014 25678TIP3 H233609 4.009 8.318 1.686 2.7927 -0.6326 0.1329 25679TIP3 OH233610 5.138 7.214 0.433 0.3090 0.2648 -0.1233 25679TIP3 H133611 5.191 7.206 0.353 1.0349 0.2769 0.3464 25679TIP3 H233612 5.175 7.290 0.478 0.7427 -0.4825 0.8343 25680TIP3 OH233613 0.524 2.604 0.437 0.0066 -0.6002 -0.1902 25680TIP3 H133614 0.574 2.625 0.358 -0.7328 0.0296 -0.5083 25680TIP3 H233615 0.580 2.634 0.509 0.7920 -1.3989 -0.4496 25681TIP3 OH233616 4.431 7.246 2.195 0.1554 -0.0913 -0.3233 25681TIP3 H133617 4.374 7.323 2.202 1.7335 1.1663 -0.9076 25681TIP3 H233618 4.513 7.273 2.235 1.8643 -0.2795 -3.4039 25682TIP3 OH233619 8.723 4.116 5.031 1.0016 0.3880 0.4295 25682TIP3 H133620 8.630 4.100 5.051 1.3645 -2.5169 0.1251 25682TIP3 H233621 8.748 4.045 4.973 3.6109 0.7209 1.0356 25683TIP3 OH233622 2.160 10.130 12.583 -0.1146 -0.1387 -0.1481 25683TIP3 H133623 2.220 10.180 12.638 0.3889 0.0456 -0.8449 25683TIP3 H233624 2.085 10.188 12.571 0.3323 0.3388 -0.6984 25684TIP3 OH233625 8.228 10.779 0.547 -0.3182 -0.0191 0.0744 25684TIP3 H133626 8.304 10.810 0.597 -1.3687 0.4462 1.4660 25684TIP3 H233627 8.248 10.802 0.456 1.0459 0.4091 0.4575 25685TIP3 OH233628 4.234 5.318 0.755 -0.1628 0.4744 -0.1977 25685TIP3 H133629 4.203 5.273 0.834 -0.6061 -0.4762 -0.8860 25685TIP3 H233630 4.284 5.251 0.708 0.9524 1.3186 -0.2529 25686TIP3 OH233631 5.049 10.992 1.661 -0.3118 0.1139 0.3029 25686TIP3 H133632 5.128 11.042 1.643 -0.3356 0.5700 1.3885 25686TIP3 H233633 4.990 11.014 1.590 0.2679 0.3497 -0.1093 25687TIP3 OH233634 9.523 3.910 11.934 0.1116 0.2190 -0.3967 25687TIP3 H133635 9.511 3.925 12.028 -1.2416 0.7576 -0.6314 25687TIP3 H233636 9.588 3.976 11.908 1.0536 -0.4161 0.2787 25688TIP3 OH233637 4.898 11.345 3.735 -0.6981 0.1861 0.3342 25688TIP3 H133638 4.884 11.310 3.647 -2.9339 -2.0138 1.4072 25688TIP3 H233639 4.987 11.318 3.758 -0.2154 0.4868 -1.0817 25689TIP3 OH233640 0.141 8.173 2.131 1.1879 -0.0740 -0.0950 25689TIP3 H133641 0.090 8.146 2.054 2.1498 -0.1416 -0.7173 25689TIP3 H233642 0.111 8.262 2.149 -0.2164 -0.6172 0.4676 25690TIP3 OH233643 6.734 1.518 11.517 0.0987 -0.1637 0.5634 25690TIP3 H133644 6.810 1.461 11.505 0.1897 0.1305 -0.3151 25690TIP3 H233645 6.660 1.457 11.526 0.0591 -0.4507 -1.3045 25691TIP3 OH233646 1.339 7.257 10.184 -0.6150 -0.0261 -0.1449 25691TIP3 H133647 1.336 7.331 10.244 -0.3967 -1.3443 1.5688 25691TIP3 H233648 1.430 7.255 10.153 -1.1211 1.6851 -1.9587 25692TIP3 OH233649 0.989 7.874 12.195 -0.3835 0.3085 0.1558 25692TIP3 H133650 0.977 7.853 12.102 0.5671 0.7787 -0.0833 25692TIP3 H233651 0.924 7.820 12.240 -0.7295 -0.0674 -0.7636 25693TIP3 OH233652 11.889 7.999 1.658 -0.3135 -0.4226 -0.0000 25693TIP3 H133653 11.847 8.067 1.605 -1.3401 1.1211 2.6095 25693TIP3 H233654 11.879 7.919 1.606 -1.3896 0.9449 -2.0307 25694TIP3 OH233655 7.009 9.663 0.287 0.6734 0.4595 -0.0436 25694TIP3 H133656 7.055 9.579 0.289 -0.1140 -0.0553 -1.8355 25694TIP3 H233657 7.077 9.727 0.306 1.7370 -0.4314 -0.6821 25695TIP3 OH233658 11.420 6.623 3.484 -0.1633 0.0404 -0.5497 25695TIP3 H133659 11.364 6.701 3.490 0.0148 0.0393 2.2061 25695TIP3 H233660 11.364 6.556 3.446 -1.1188 0.8112 -0.5393 25696TIP3 OH233661 4.177 8.444 3.317 -0.5277 0.5504 -0.5887 25696TIP3 H133662 4.251 8.496 3.347 -1.3062 1.1345 0.3452 25696TIP3 H233663 4.166 8.377 3.384 -0.1240 -0.2755 -1.3173 25697TIP3 OH233664 1.712 9.188 1.035 -0.0711 0.1722 0.2910 25697TIP3 H133665 1.658 9.238 0.974 -0.3156 -1.7719 -1.1899 25697TIP3 H233666 1.727 9.248 1.109 -0.7996 2.1757 -1.0956 25698TIP3 OH233667 4.544 11.502 1.824 -0.0314 0.4992 0.4028 25698TIP3 H133668 4.451 11.488 1.808 0.3598 0.1142 -1.7665 25698TIP3 H233669 4.575 11.418 1.857 -0.4764 0.7171 1.4296 25699TIP3 OH233670 0.206 10.113 1.608 -0.3493 -0.0562 -0.0439 25699TIP3 H133671 0.215 10.205 1.580 1.1702 -0.3183 -0.5137 25699TIP3 H233672 0.253 10.109 1.691 0.6388 -0.6465 -0.6103 25700TIP3 OH233673 5.767 3.805 1.238 0.1842 -0.1458 0.0837 25700TIP3 H133674 5.795 3.889 1.200 0.4214 -0.8895 -1.4685 25700TIP3 H233675 5.804 3.805 1.326 -0.9816 1.9730 0.6442 25701TIP3 OH233676 6.147 6.180 12.410 -0.1048 -0.2285 -0.0770 25701TIP3 H133677 6.234 6.148 12.435 -0.1786 -0.5768 -0.2551 25701TIP3 H233678 6.102 6.195 12.493 -0.2284 -1.0371 0.0121 25702TIP3 OH233679 2.965 6.297 10.550 -0.1915 -0.4332 0.2079 25702TIP3 H133680 2.935 6.387 10.562 -1.4457 -0.8563 0.3457 25702TIP3 H233681 2.942 6.275 10.460 0.4823 -0.4924 0.0417 25703TIP3 OH233682 0.539 10.927 1.606 0.0388 -0.1880 0.0465 25703TIP3 H133683 0.608 10.991 1.623 0.8694 -0.8375 -0.7608 25703TIP3 H233684 0.519 10.891 1.692 -0.2599 0.9594 0.4751 25704TIP3 OH233685 7.910 8.586 11.162 0.5019 -0.1835 -0.0097 25704TIP3 H133686 7.944 8.624 11.081 0.5868 1.0723 0.5966 25704TIP3 H233687 7.988 8.550 11.205 1.4424 3.5858 1.8646 25705TIP3 OH233688 10.665 7.203 11.415 -0.3321 0.3420 0.3531 25705TIP3 H133689 10.644 7.180 11.324 -0.8098 -2.5504 1.0859 25705TIP3 H233690 10.756 7.233 11.411 -0.9142 2.1398 -1.2909 25706TIP3 OH233691 3.598 8.193 8.776 -0.5346 -0.4212 -0.2260 25706TIP3 H133692 3.507 8.225 8.776 -0.3138 0.3274 1.7435 25706TIP3 H233693 3.641 8.245 8.708 -1.3539 -0.0896 -0.5140 25707TIP3 OH233694 10.934 8.297 1.704 -0.6012 -0.5644 -0.5160 25707TIP3 H133695 10.975 8.220 1.743 -0.7459 -0.0087 0.8005 25707TIP3 H233696 10.841 8.274 1.695 -0.2367 -1.4582 -2.5666 25708TIP3 OH233697 10.584 2.604 3.088 -0.0649 0.1871 -0.1254 25708TIP3 H133698 10.594 2.541 3.016 -1.9786 0.4854 -0.7286 25708TIP3 H233699 10.506 2.573 3.135 0.2132 0.9209 0.8358 25709TIP3 OH233700 3.914 6.899 9.818 0.0186 -0.3355 -0.0366 25709TIP3 H133701 3.831 6.946 9.815 1.2740 1.9971 -1.8823 25709TIP3 H233702 3.940 6.890 9.726 1.2723 -2.0855 0.4267 25710TIP3 OH233703 3.375 8.257 11.854 -0.0736 -0.0717 -0.1555 25710TIP3 H133704 3.279 8.250 11.854 -0.1433 0.7892 -0.2159 25710TIP3 H233705 3.392 8.349 11.871 0.7561 -0.2743 0.1537 25711TIP3 OH233706 10.708 7.815 2.485 0.3444 -0.3993 0.1477 25711TIP3 H133707 10.665 7.767 2.556 -1.2502 0.6300 -0.0864 25711TIP3 H233708 10.740 7.895 2.526 -3.2567 1.6957 -0.7467 25712TIP3 OH233709 1.761 6.960 0.223 -0.2904 0.0434 -0.1901 25712TIP3 H133710 1.725 6.872 0.235 -2.0950 0.4181 -2.2508 25712TIP3 H233711 1.712 7.015 0.284 -2.3943 0.3088 -2.0098 25713TIP3 OH233712 6.091 6.723 11.633 0.2173 -0.5535 0.8405 25713TIP3 H133713 6.058 6.638 11.601 0.8543 -0.6513 0.4203 25713TIP3 H233714 6.047 6.736 11.717 -2.5933 0.3636 -0.6506 25714TIP3 OH233715 2.520 2.087 2.789 0.0922 -0.8958 -0.2052 25714TIP3 H133716 2.444 2.066 2.842 -0.4196 -1.5436 -1.1653 25714TIP3 H233717 2.526 2.015 2.725 0.9155 -0.3460 -0.7769 25715TIP3 OH233718 9.435 6.065 11.006 0.6117 -0.8034 0.0384 25715TIP3 H133719 9.414 6.153 11.037 1.0167 -1.0516 1.0633 25715TIP3 H233720 9.352 6.030 10.974 0.8315 0.7535 -2.5691 25716TIP3 OH233721 6.800 3.494 12.572 -0.4551 0.0085 0.0048 25716TIP3 H133722 6.721 3.476 12.624 -0.1083 0.2499 0.6191 25716TIP3 H233723 6.784 3.581 12.534 -0.3915 0.1518 0.3045 25717TIP3 OH233724 0.494 9.231 3.907 -0.0609 0.0373 -0.2544 25717TIP3 H133725 0.516 9.271 3.991 0.5688 -2.5810 0.9478 25717TIP3 H233726 0.406 9.262 3.888 0.0778 1.2904 0.9630 25718TIP3 OH233727 2.553 4.104 1.574 -0.0211 0.2107 0.2761 25718TIP3 H133728 2.629 4.100 1.515 0.4562 1.1511 0.8203 25718TIP3 H233729 2.585 4.148 1.652 -0.9700 0.0367 0.7767 25719TIP3 OH233730 3.223 1.698 1.575 -0.5623 -0.4285 -0.0541 25719TIP3 H133731 3.146 1.667 1.623 -0.2755 0.2814 0.9080 25719TIP3 H233732 3.297 1.681 1.635 -0.0913 -0.2640 -0.5826 25720TIP3 OH233733 1.037 8.084 11.404 -0.8618 -0.7765 -0.5381 25720TIP3 H133734 1.058 8.173 11.432 -0.9261 -0.4957 -1.3680 25720TIP3 H233735 1.016 8.092 11.311 0.1784 -1.8318 -0.8822 25721TIP3 OH233736 7.824 0.444 4.325 0.8070 0.0592 0.6077 25721TIP3 H133737 7.844 0.449 4.232 1.0206 -1.0282 0.5799 25721TIP3 H233738 7.731 0.423 4.329 1.1162 -1.4325 0.5844 25722TIP3 OH233739 1.550 9.395 0.246 -0.0969 0.3034 -0.2279 25722TIP3 H133740 1.544 9.423 0.155 0.0519 1.2061 0.0333 25722TIP3 H233741 1.505 9.310 0.248 0.2965 0.0593 -1.2277 25723TIP3 OH233742 0.248 11.005 4.412 -0.2455 -0.2939 0.8450 25723TIP3 H133743 0.339 11.035 4.406 -0.6814 0.7914 -0.9047 25723TIP3 H233744 0.200 11.080 4.448 -0.8415 0.0792 -0.6552 25724TIP3 OH233745 5.324 9.631 1.860 -0.4906 0.1868 -0.0624 25724TIP3 H133746 5.289 9.627 1.949 -0.4545 0.4002 -0.0383 25724TIP3 H233747 5.313 9.541 1.826 0.5727 -0.1881 0.5623 25725TIP3 OH233748 4.993 8.384 3.827 -0.2698 0.3093 0.1593 25725TIP3 H133749 5.081 8.392 3.788 0.1468 -0.3550 0.9359 25725TIP3 H233750 5.005 8.326 3.902 -1.4529 -0.0617 0.0784 25726TIP3 OH233751 5.654 0.185 12.358 0.5403 0.2886 -0.4003 25726TIP3 H133752 5.728 0.241 12.381 -0.0825 1.0444 -0.1420 25726TIP3 H233753 5.645 0.125 12.432 -0.7285 1.9434 0.8921 25727TIP3 OH233754 2.070 9.014 1.657 -0.3657 0.1423 0.1698 25727TIP3 H133755 2.138 8.997 1.722 -0.1545 2.0632 0.5189 25727TIP3 H233756 2.105 9.085 1.603 -0.0936 -2.0621 -2.8054 25728TIP3 OH233757 9.995 0.470 11.097 -1.0330 -0.4872 -0.2487 25728TIP3 H133758 10.021 0.534 11.030 0.4610 -0.1700 0.5947 25728TIP3 H233759 10.065 0.474 11.162 -0.2975 -3.7236 -0.6551 25729TIP3 OH233760 10.825 1.562 2.892 -0.3368 0.4928 -0.2208 25729TIP3 H133761 10.912 1.545 2.929 0.2957 3.4573 -0.1057 25729TIP3 H233762 10.764 1.536 2.962 0.7656 4.1189 2.3575 25730TIP3 OH233763 11.177 9.887 0.122 0.5213 0.0437 0.1641 25730TIP3 H133764 11.246 9.821 0.117 0.7398 0.3663 -3.0011 25730TIP3 H233765 11.225 9.970 0.130 0.6893 0.3381 -2.7582 25731TIP3 OH233766 7.205 3.327 2.084 0.1158 -0.4546 -1.1334 25731TIP3 H133767 7.164 3.369 2.008 -0.8594 -1.3341 -1.1163 25731TIP3 H233768 7.233 3.242 2.051 -0.7105 -1.0200 -0.4135 25732TIP3 OH233769 10.717 1.680 11.366 0.3402 -0.5324 -0.0257 25732TIP3 H133770 10.720 1.614 11.296 1.2209 0.2957 -0.8047 25732TIP3 H233771 10.777 1.646 11.433 1.1411 -0.3320 -0.6192 25733TIP3 OH233772 10.095 6.605 10.578 -0.3231 0.0237 -0.7169 25733TIP3 H133773 10.121 6.681 10.631 0.2956 -0.8176 0.2237 25733TIP3 H233774 10.023 6.565 10.628 -1.7576 0.8697 -2.0137 25734TIP3 OH233775 5.071 8.962 4.246 -0.0079 -0.4191 -0.2515 25734TIP3 H133776 4.986 8.938 4.284 0.5224 -2.6178 -0.3062 25734TIP3 H233777 5.050 8.990 4.157 -0.8096 0.5015 0.2037 25735TIP3 OH233778 5.320 5.088 9.217 -0.5158 0.5507 -0.0721 25735TIP3 H133779 5.241 5.129 9.183 -0.4030 0.9587 0.1537 25735TIP3 H233780 5.392 5.128 9.167 -0.4701 -0.0045 -0.4557 25736TIP3 OH233781 10.196 3.918 10.822 -0.2648 -0.1395 0.8126 25736TIP3 H133782 10.142 3.994 10.798 0.0198 -0.0922 0.3120 25736TIP3 H233783 10.174 3.901 10.913 -1.3428 -0.2948 0.5383 25737TIP3 OH233784 5.175 5.723 9.184 -0.1773 -1.0124 0.3877 25737TIP3 H133785 5.261 5.725 9.141 1.1346 -0.3038 2.7997 25737TIP3 H233786 5.180 5.647 9.242 -1.3201 -1.1310 0.3459 25738TIP3 OH233787 10.781 2.408 11.992 -0.5375 -0.0334 -0.1126 25738TIP3 H133788 10.765 2.491 12.037 1.5749 0.8312 -0.8041 25738TIP3 H233789 10.769 2.341 12.059 0.8736 1.0765 1.3150 25739TIP3 OH233790 6.809 11.502 1.394 0.5837 -0.7078 -0.4919 25739TIP3 H133791 6.897 11.516 1.429 -0.0309 0.1300 0.7732 25739TIP3 H233792 6.791 11.410 1.411 0.9010 -0.6832 0.0080 25740TIP3 OH233793 10.404 4.032 9.131 0.4109 -0.0131 0.1518 25740TIP3 H133794 10.444 4.114 9.103 -0.0612 0.2189 0.1383 25740TIP3 H233795 10.431 4.022 9.223 0.9487 -0.1447 -0.0183 25741TIP3 OH233796 2.134 5.470 1.760 -0.3394 0.3712 0.0816 25741TIP3 H133797 2.175 5.413 1.695 -0.9517 0.9624 -0.8507 25741TIP3 H233798 2.113 5.550 1.711 -0.8895 0.7994 0.9928 25742TIP3 OH233799 0.785 5.723 0.891 -0.1561 -0.3517 0.4136 25742TIP3 H133800 0.751 5.812 0.884 -1.6351 -0.7403 1.8686 25742TIP3 H233801 0.828 5.706 0.807 0.6331 1.9019 0.3106 25743TIP3 OH233802 8.465 4.801 10.617 -0.1997 -0.1236 0.1673 25743TIP3 H133803 8.432 4.714 10.591 0.6817 -0.3194 -0.3168 25743TIP3 H233804 8.432 4.813 10.706 0.4783 -1.3860 0.6203 25744TIP3 OH233805 9.634 1.222 0.890 -0.0928 -0.2421 -0.4663 25744TIP3 H133806 9.545 1.248 0.915 0.6440 0.9213 1.1432 25744TIP3 H233807 9.623 1.178 0.806 -2.0075 1.3375 -1.1354 25745TIP3 OH233808 6.219 4.120 2.618 0.2623 0.6987 -0.0907 25745TIP3 H133809 6.188 4.105 2.707 2.0296 1.5303 0.7152 25745TIP3 H233810 6.225 4.032 2.580 -0.5937 0.3434 0.5726 25746TIP3 OH233811 11.320 6.107 1.944 0.4230 -0.0144 -0.0932 25746TIP3 H133812 11.331 6.200 1.963 2.1591 -0.6297 2.3638 25746TIP3 H233813 11.258 6.076 2.010 1.0636 -0.9068 0.1000 25747TIP3 OH233814 0.223 7.181 9.532 -0.5760 0.0301 0.1480 25747TIP3 H133815 0.205 7.099 9.486 -2.1834 -0.3632 1.3591 25747TIP3 H233816 0.181 7.248 9.479 1.1239 0.1873 -1.0859 25748TIP3 OH233817 7.304 9.100 0.558 0.2189 0.2645 -0.4130 25748TIP3 H133818 7.253 9.052 0.492 -0.4202 -0.3619 0.5206 25748TIP3 H233819 7.247 9.172 0.584 0.6427 0.7619 -0.8328 25749TIP3 OH233820 2.937 1.926 2.627 0.0649 -0.3076 0.2691 25749TIP3 H133821 2.971 2.001 2.675 -0.9778 -1.0961 2.3343 25749TIP3 H233822 2.868 1.962 2.571 0.2037 0.3978 0.5514 25750TIP3 OH233823 1.186 1.950 2.836 0.2063 -0.5946 0.5053 25750TIP3 H133824 1.118 1.897 2.793 0.7024 -0.8915 0.0738 25750TIP3 H233825 1.157 2.040 2.823 -0.8645 -0.7498 1.6039 25751TIP3 OH233826 5.537 7.765 3.702 -0.0527 0.2421 0.1918 25751TIP3 H133827 5.508 7.808 3.622 0.2177 0.4496 0.2034 25751TIP3 H233828 5.470 7.700 3.720 0.3184 -0.4131 -0.6836 25752TIP3 OH233829 3.063 9.712 10.483 -0.2623 0.1705 0.4136 25752TIP3 H133830 3.020 9.745 10.403 0.4835 -1.4740 -0.7177 25752TIP3 H233831 2.991 9.704 10.546 -0.7744 2.0753 0.1395 25753TIP3 OH233832 2.380 4.374 2.241 -0.1256 0.1879 0.0154 25753TIP3 H133833 2.328 4.343 2.167 -1.5595 3.6274 -0.6261 25753TIP3 H233834 2.469 4.379 2.207 -0.3385 -0.5818 -0.6765 25754TIP3 OH233835 1.452 10.446 0.453 -0.0458 -0.2537 -0.0538 25754TIP3 H133836 1.543 10.423 0.470 0.3368 -0.3977 -2.0713 25754TIP3 H233837 1.402 10.367 0.475 0.0218 0.3619 2.7732 25755TIP3 OH233838 10.018 0.676 1.630 0.7664 -0.2419 -0.2807 25755TIP3 H133839 10.111 0.696 1.646 0.8173 -0.1393 -0.7028 25755TIP3 H233840 9.972 0.715 1.705 0.8795 1.3115 -0.9934 25756TIP3 OH233841 4.466 8.144 2.166 -0.2003 -0.8925 -0.6004 25756TIP3 H133842 4.380 8.118 2.132 -0.7187 -0.7559 0.5497 25756TIP3 H233843 4.491 8.218 2.111 -1.4451 -0.0748 -0.1303 25757TIP3 OH233844 2.308 9.690 10.031 0.0655 0.3987 0.1947 25757TIP3 H133845 2.307 9.659 9.941 1.6873 0.7987 -0.0019 25757TIP3 H233846 2.232 9.648 10.072 0.2980 -1.1960 -0.9004 25758TIP3 OH233847 4.145 11.099 0.924 0.8537 0.6558 0.0607 25758TIP3 H133848 4.131 11.040 0.850 -0.6866 2.5611 -1.2520 25758TIP3 H233849 4.127 11.045 1.001 0.5311 -0.8450 -1.0195 25759TIP3 OH233850 8.337 11.202 3.725 0.1793 0.1204 -0.1800 25759TIP3 H133851 8.315 11.277 3.669 1.2126 -0.5899 -1.5773 25759TIP3 H233852 8.396 11.238 3.791 0.1544 0.6720 -0.4505 25760TIP3 OH233853 2.642 7.616 11.981 0.1173 0.3205 -0.1643 25760TIP3 H133854 2.636 7.527 12.016 0.3424 0.4209 0.1346 25760TIP3 H233855 2.735 7.639 11.990 -0.5121 2.0873 3.5637 25761TIP3 OH233856 6.327 1.514 12.135 -0.1307 0.1923 0.7720 25761TIP3 H133857 6.283 1.598 12.125 0.0385 0.2354 0.3817 25761TIP3 H233858 6.371 1.520 12.220 -1.4456 -0.1239 1.5072 25762TIP3 OH233859 3.417 0.241 11.211 -0.3005 0.2174 -0.0540 25762TIP3 H133860 3.415 0.199 11.297 0.1013 -0.1456 -0.2192 25762TIP3 H233861 3.430 0.334 11.230 0.6357 0.0321 0.2522 25763TIP3 OH233862 5.280 6.618 2.195 0.2139 -0.3906 -0.6456 25763TIP3 H133863 5.284 6.599 2.101 0.5676 1.2398 -0.9996 25763TIP3 H233864 5.290 6.533 2.238 -0.7282 -1.2589 -2.0883 25764TIP3 OH233865 7.788 0.930 1.167 -0.0607 0.1439 0.1823 25764TIP3 H133866 7.785 0.891 1.255 1.8600 -1.9800 -0.5636 25764TIP3 H233867 7.869 0.895 1.129 -0.5210 1.4805 -2.2244 25765TIP3 OH233868 11.417 9.419 12.320 0.8720 0.7244 -0.9194 25765TIP3 H133869 11.359 9.440 12.247 -1.4418 -0.7197 0.4000 25765TIP3 H233870 11.424 9.324 12.319 0.4315 0.6314 0.9731 25766TIP3 OH233871 4.985 3.744 2.025 0.1212 -0.3891 0.0652 25766TIP3 H133872 4.953 3.696 1.948 1.0562 1.0441 -1.2766 25766TIP3 H233873 4.911 3.797 2.053 0.4657 0.9924 -1.4626 25767TIP3 OH233874 6.175 9.300 10.350 0.0380 -0.6145 0.3012 25767TIP3 H133875 6.207 9.376 10.301 0.7478 -0.4256 1.0387 25767TIP3 H233876 6.163 9.332 10.439 -0.8895 -1.0513 0.3423 25768TIP3 OH233877 11.084 4.532 2.972 0.2210 0.0806 -0.4770 25768TIP3 H133878 11.094 4.439 2.952 0.7125 0.5378 -2.6242 25768TIP3 H233879 11.166 4.572 2.943 0.4080 1.0913 1.2888 25769TIP3 OH233880 7.948 11.659 1.237 0.7368 0.5607 0.4068 25769TIP3 H133881 7.999 11.703 1.306 0.7307 0.3840 0.5258 25769TIP3 H233882 7.857 11.667 1.266 0.6153 1.6498 -0.2497 25770TIP3 OH233883 6.112 11.189 10.059 0.2236 0.2536 0.1619 25770TIP3 H133884 6.155 11.232 9.985 0.5465 0.1726 0.3023 25770TIP3 H233885 6.100 11.259 10.124 0.3233 0.2348 0.2012 25771TIP3 OH233886 10.215 7.373 11.989 -0.0690 0.4172 -0.0520 25771TIP3 H133887 10.201 7.437 11.919 0.0252 0.5452 0.0458 25771TIP3 H233888 10.308 7.351 11.984 -0.3508 -0.6944 -0.9242 25772TIP3 OH233889 11.580 9.602 3.625 0.0258 -0.1949 -0.1357 25772TIP3 H133890 11.569 9.695 3.645 -0.0789 0.0011 -1.0705 25772TIP3 H233891 11.507 9.559 3.670 -0.0477 0.2029 0.1244 25773TIP3 OH233892 0.615 11.453 2.477 0.2495 -0.0742 -0.2418 25773TIP3 H133893 0.579 11.508 2.408 -0.5925 0.9614 0.9729 25773TIP3 H233894 0.616 11.509 2.554 -0.5715 -1.7101 1.0276 25774TIP3 OH233895 11.430 11.133 3.781 0.2541 0.0708 -0.5143 25774TIP3 H133896 11.429 11.063 3.846 -1.5227 0.4640 -0.0680 25774TIP3 H233897 11.522 11.147 3.762 0.7939 -0.4094 1.5403 25775TIP3 OH233898 1.185 3.100 11.589 -0.2059 -0.2590 0.0576 25775TIP3 H133899 1.267 3.113 11.637 0.0493 -2.2479 0.2456 25775TIP3 H233900 1.116 3.110 11.655 -0.2255 2.2732 -0.2668 25776TIP3 OH233901 7.946 7.260 4.933 -0.1200 -0.3944 0.2526 25776TIP3 H133902 7.957 7.183 4.990 -0.8697 -0.4068 0.3838 25776TIP3 H233903 7.852 7.266 4.918 -0.4004 2.0281 2.3903 25777TIP3 OH233904 11.768 8.134 10.614 -0.6778 -0.7261 0.1686 25777TIP3 H133905 11.779 8.086 10.696 0.6544 -0.7904 -0.0134 25777TIP3 H233906 11.835 8.097 10.556 -0.6065 0.3404 -0.4538 25778TIP3 OH233907 3.934 6.148 12.580 -0.2219 -0.0904 0.2486 25778TIP3 H133908 3.959 6.156 12.488 0.8254 -3.4190 0.1259 25778TIP3 H233909 3.996 6.203 12.627 -0.5632 1.3872 -0.9442 25779TIP3 OH233910 11.373 3.322 3.608 -0.4078 -0.4524 0.0327 25779TIP3 H133911 11.423 3.256 3.560 0.5690 -0.1452 0.5776 25779TIP3 H233912 11.331 3.274 3.679 0.9135 -0.3996 0.8818 25780TIP3 OH233913 8.574 10.978 9.688 -0.3411 0.6812 0.0396 25780TIP3 H133914 8.645 11.007 9.631 -0.1120 -1.1551 -0.6723 25780TIP3 H233915 8.593 11.018 9.773 2.1115 -0.4980 0.1281 25781TIP3 OH233916 9.741 0.764 9.438 0.1811 0.6665 -0.0430 25781TIP3 H133917 9.797 0.698 9.398 -1.2949 -1.1539 0.6992 25781TIP3 H233918 9.800 0.834 9.463 2.0637 -0.9375 0.2656 25782TIP3 OH233919 3.477 6.744 2.916 0.4496 -0.1545 -0.5699 25782TIP3 H133920 3.457 6.823 2.866 -0.2495 1.0793 1.5489 25782TIP3 H233921 3.392 6.701 2.926 0.7128 -0.8144 -1.0764 25783TIP3 OH233922 3.106 6.734 11.419 0.1042 0.6140 0.4024 25783TIP3 H133923 3.022 6.689 11.428 -0.6916 1.5540 -1.5512 25783TIP3 H233924 3.087 6.824 11.447 -0.1143 1.3075 -1.7716 25784TIP3 OH233925 3.409 0.693 0.655 -0.3651 -0.0035 -0.3843 25784TIP3 H133926 3.450 0.756 0.596 -1.4203 -1.9516 -3.4593 25784TIP3 H233927 3.370 0.747 0.724 0.7326 2.4797 -1.5740 25785TIP3 OH233928 6.507 11.012 11.028 -1.2624 -0.2619 -0.0277 25785TIP3 H133929 6.427 11.050 11.064 -0.2313 2.0584 0.0247 25785TIP3 H233930 6.574 11.080 11.042 -0.2890 -0.1112 -4.2001 25786TIP3 OH233931 1.477 11.274 12.868 0.1807 -0.4491 -0.0913 25786TIP3 H133932 1.452 11.185 12.842 -1.5295 -0.1428 0.3444 25786TIP3 H233933 1.458 11.277 12.962 -2.1688 1.0565 -0.5125 25787TIP3 OH233934 0.153 3.172 11.237 0.1776 0.5835 -0.7489 25787TIP3 H133935 0.138 3.116 11.161 -4.6040 -0.0532 0.3437 25787TIP3 H233936 0.112 3.124 11.310 2.6082 2.1651 1.8428 25788TIP3 OH233937 2.384 0.832 11.633 -0.0287 -0.0367 -0.1651 25788TIP3 H133938 2.417 0.918 11.655 -0.5257 0.0974 0.0689 25788TIP3 H233939 2.302 0.824 11.681 -1.2826 0.3709 -2.1146 25789TIP3 OH233940 8.100 9.441 2.516 -0.0354 0.7580 0.8726 25789TIP3 H133941 8.151 9.362 2.533 0.1524 1.0017 1.4904 25789TIP3 H233942 8.009 9.411 2.515 0.0622 0.4637 0.6459 25790TIP3 OH233943 9.823 9.174 9.254 0.5014 0.0755 0.0101 25790TIP3 H133944 9.853 9.208 9.170 -0.4571 -0.4677 -0.5613 25790TIP3 H233945 9.767 9.099 9.232 -0.1455 0.2130 1.0957 25791TIP3 OH233946 8.011 1.586 11.350 -0.0694 -0.1136 0.2944 25791TIP3 H133947 7.969 1.507 11.316 1.1246 -1.1982 1.2692 25791TIP3 H233948 8.090 1.597 11.296 1.6899 -1.6874 2.3969 25792TIP3 OH233949 11.209 6.203 4.143 -0.2820 0.2158 -0.0228 25792TIP3 H133950 11.122 6.196 4.104 -0.0742 -2.3676 -0.1494 25792TIP3 H233951 11.200 6.164 4.229 0.4104 1.4328 0.6277 25793TIP3 OH233952 4.567 10.811 10.773 0.4375 0.1047 -0.3960 25793TIP3 H133953 4.509 10.736 10.785 0.1765 0.4679 0.6692 25793TIP3 H233954 4.522 10.884 10.815 0.5089 0.9658 -1.7416 25794TIP3 OH233955 0.529 3.928 1.656 0.3387 0.1115 -0.2937 25794TIP3 H133956 0.601 3.973 1.701 -0.2446 -0.0725 0.8548 25794TIP3 H233957 0.555 3.836 1.656 -1.2657 -0.5256 3.0904 25795TIP3 OH233958 0.566 2.108 0.315 0.8350 0.3053 1.0527 25795TIP3 H133959 0.534 2.128 0.227 1.7706 -0.3020 0.5533 25795TIP3 H233960 0.557 2.190 0.363 -2.2076 -0.0047 1.2180 25796TIP3 OH233961 5.479 2.158 3.874 0.4056 0.1974 0.0679 25796TIP3 H133962 5.483 2.233 3.814 0.1828 -0.8079 -1.2689 25796TIP3 H233963 5.389 2.159 3.906 0.4164 0.5263 0.0962 25797TIP3 OH233964 0.400 10.389 3.782 -0.0513 0.1438 -0.5968 25797TIP3 H133965 0.468 10.435 3.831 -0.1671 0.7523 -0.9962 25797TIP3 H233966 0.320 10.406 3.831 0.2726 -1.8037 0.7128 25798TIP3 OH233967 4.630 11.364 0.151 0.1709 -0.0600 0.2872 25798TIP3 H133968 4.682 11.335 0.226 1.5827 0.2243 -0.5390 25798TIP3 H233969 4.617 11.286 0.098 -1.3881 -0.3979 1.1141 25799TIP3 OH233970 2.231 8.143 8.839 0.3168 -0.1621 -0.0369 25799TIP3 H133971 2.201 8.233 8.853 0.7232 -0.1407 0.7389 25799TIP3 H233972 2.261 8.142 8.748 -1.1607 0.0574 -0.5547 25800TIP3 OH233973 4.977 4.970 10.501 0.9127 -0.2477 0.1528 25800TIP3 H133974 4.981 4.974 10.597 -1.6299 -1.3672 0.4054 25800TIP3 H233975 4.997 4.878 10.481 -1.7103 -0.8670 -0.0238 25801TIP3 OH233976 8.489 2.119 4.184 -0.3158 -0.9128 0.4472 25801TIP3 H133977 8.489 2.037 4.133 -2.4873 -0.8228 0.2256 25801TIP3 H233978 8.435 2.099 4.260 -0.2549 0.1235 0.7669 25802TIP3 OH233979 10.596 1.730 12.600 0.7374 0.5317 0.2440 25802TIP3 H133980 10.612 1.742 12.507 2.7678 1.1224 0.6120 25802TIP3 H233981 10.506 1.758 12.613 -0.1004 -1.0082 -1.7614 25803TIP3 OH233982 11.018 7.034 3.861 0.4219 0.1266 0.0722 25803TIP3 H133983 10.976 7.082 3.932 1.0812 -0.6372 0.9975 25803TIP3 H233984 11.102 7.078 3.849 -0.1489 0.9872 -1.0624 25804TIP3 OH233985 1.796 2.330 0.893 0.4154 -0.1020 0.7708 25804TIP3 H133986 1.862 2.291 0.835 1.3678 1.7724 0.5315 25804TIP3 H233987 1.788 2.421 0.864 -1.7837 -0.0617 1.2589 25805TIP3 OH233988 6.866 1.431 2.237 -0.0534 0.2001 0.4713 25805TIP3 H133989 6.895 1.492 2.170 -0.3240 1.9503 1.8933 25805TIP3 H233990 6.945 1.384 2.263 0.0552 -0.5311 -1.0232 25806TIP3 OH233991 2.277 5.777 1.097 -0.1151 0.6462 0.2022 25806TIP3 H133992 2.229 5.831 1.035 0.0397 -0.0558 -0.5581 25806TIP3 H233993 2.322 5.712 1.042 1.0118 0.7594 0.9564 25807TIP3 OH233994 10.451 3.568 10.462 -0.3488 0.1764 -0.2463 25807TIP3 H133995 10.378 3.610 10.417 0.0897 1.3776 0.1348 25807TIP3 H233996 10.527 3.622 10.441 0.2939 -0.5983 0.0194 25808TIP3 OH233997 6.888 6.285 10.653 0.5032 -0.1946 0.2964 25808TIP3 H133998 6.839 6.355 10.610 -0.3439 -1.7502 -1.3939 25808TIP3 H233999 6.925 6.327 10.732 1.6054 2.6285 -1.5467 25809TIP3 OH234000 2.862 11.815 10.815 0.4866 -0.3132 0.4488 25809TIP3 H134001 2.856 11.852 10.904 -0.3242 -0.5244 0.4883 25809TIP3 H234002 2.914 11.735 10.826 1.3674 0.2580 0.5359 25810TIP3 OH234003 8.364 1.863 12.830 -0.8583 -0.4670 -0.2294 25810TIP3 H134004 8.374 1.774 12.798 -0.3514 0.1401 -1.8605 25810TIP3 H234005 8.302 1.904 12.768 1.3398 1.1857 -1.4674 25811TIP3 OH234006 8.623 4.212 11.338 -0.1463 0.3692 -0.4111 25811TIP3 H134007 8.648 4.266 11.263 1.0990 2.6222 1.5026 25811TIP3 H234008 8.701 4.209 11.393 -0.4582 -2.6934 0.0777 25812TIP3 OH234009 2.514 8.210 1.588 -0.3537 0.0536 -0.2540 25812TIP3 H134010 2.432 8.208 1.637 0.6025 0.5624 1.4347 25812TIP3 H234011 2.512 8.294 1.542 -0.3588 0.5216 0.5763 25813TIP3 OH234012 0.403 6.720 1.157 0.8599 0.5412 -0.0020 25813TIP3 H134013 0.438 6.778 1.090 4.1306 -0.0609 1.0441 25813TIP3 H234014 0.365 6.779 1.223 1.1779 1.3030 -0.4942 25814TIP3 OH234015 10.592 10.431 3.865 -0.4975 -0.4440 -0.3554 25814TIP3 H134016 10.682 10.444 3.835 -0.6373 -1.0070 -1.0434 25814TIP3 H234017 10.559 10.520 3.879 -0.0048 -0.2140 -0.6098 25815TIP3 OH234018 10.228 6.843 2.948 0.1591 0.2937 -0.0857 25815TIP3 H134019 10.264 6.896 3.020 3.1769 -0.6146 -0.7886 25815TIP3 H234020 10.253 6.753 2.969 -0.1713 -0.1769 -1.5771 25816TIP3 OH234021 9.731 8.864 11.330 0.3727 -0.0348 -0.2122 25816TIP3 H134022 9.717 8.851 11.236 0.8317 -0.3107 -0.2453 25816TIP3 H234023 9.780 8.946 11.337 -0.4737 0.4781 -0.1492 25817TIP3 OH234024 7.117 3.283 8.425 -0.8613 0.1343 0.0418 25817TIP3 H134025 7.069 3.304 8.504 1.8448 0.3340 1.7478 25817TIP3 H234026 7.121 3.365 8.376 -0.1456 0.7486 1.1045 25818TIP3 OH234027 5.102 5.628 0.489 0.0733 0.0692 -0.0004 25818TIP3 H134028 5.175 5.621 0.428 1.0616 -0.2026 1.1685 25818TIP3 H234029 5.066 5.540 0.493 -0.7896 0.3397 -1.0850 25819TIP3 OH234030 11.805 1.511 3.818 -0.0389 0.2399 -0.1899 25819TIP3 H134031 11.895 1.497 3.847 -1.0495 -1.8970 2.1795 25819TIP3 H234032 11.797 1.607 3.814 2.0462 0.5043 0.4415 25820TIP3 OH234033 8.445 10.562 10.163 -0.4396 -0.3615 -0.3270 25820TIP3 H134034 8.487 10.536 10.080 0.4485 0.4089 -0.1370 25820TIP3 H234035 8.513 10.609 10.210 -1.0721 -0.4298 0.6734 25821TIP3 OH234036 5.871 7.187 12.785 -0.2883 -0.5452 0.6382 25821TIP3 H134037 5.816 7.198 12.863 1.1161 1.4682 1.4372 25821TIP3 H234038 5.809 7.168 12.715 -1.8914 0.3813 1.7348 25822TIP3 OH234039 3.260 3.842 3.396 -0.5581 -0.3594 0.3989 25822TIP3 H134040 3.340 3.853 3.345 -0.9650 -0.1228 -0.2069 25822TIP3 H234041 3.190 3.844 3.331 -1.1700 0.9263 1.0579 25823TIP3 OH234042 7.218 8.910 11.165 -0.1130 0.0548 -0.0085 25823TIP3 H134043 7.252 8.840 11.221 -1.9201 0.6921 2.0550 25823TIP3 H234044 7.218 8.988 11.221 0.0952 1.2880 -1.6436 25824TIP3 OH234045 9.424 6.454 5.019 0.2999 -0.0993 0.7502 25824TIP3 H134046 9.331 6.450 4.999 0.4209 2.0828 -0.5080 25824TIP3 H234047 9.451 6.362 5.023 -1.0935 -0.8931 -3.0395 25825TIP3 OH234048 10.490 9.426 4.079 -0.4062 -0.8800 -0.0888 25825TIP3 H134049 10.550 9.392 4.145 1.9953 0.8862 -1.2143 25825TIP3 H234050 10.516 9.382 3.998 -0.1308 0.4433 -0.7385 25826TIP3 OH234051 10.736 10.919 12.186 0.4256 -0.4123 0.1165 25826TIP3 H134052 10.832 10.920 12.187 0.4928 0.9688 -1.5274 25826TIP3 H234053 10.714 10.873 12.105 -0.2810 -0.0118 0.0766 25827TIP3 OH234054 8.123 7.429 0.864 -0.1150 -0.3423 0.0100 25827TIP3 H134055 8.182 7.400 0.934 0.5725 1.6154 0.3018 25827TIP3 H234056 8.182 7.450 0.792 -0.4696 1.2298 0.1590 25828TIP3 OH234057 5.756 0.663 2.940 -0.1560 -0.6339 0.1089 25828TIP3 H134058 5.704 0.584 2.951 0.1397 -0.9923 -0.9762 25828TIP3 H234059 5.821 0.659 3.011 -0.0450 -1.4491 -0.0316 25829TIP3 OH234060 10.318 11.062 0.138 0.4595 -0.1849 0.3984 25829TIP3 H134061 10.362 11.125 0.195 -0.2568 -0.0043 0.7663 25829TIP3 H234062 10.363 10.979 0.155 1.7870 0.3210 -0.5166 25830TIP3 OH234063 4.179 8.338 2.319 -0.2929 -0.2838 0.6869 25830TIP3 H134064 4.255 8.371 2.365 -0.3518 -0.7307 1.1198 25830TIP3 H234065 4.208 8.327 2.228 0.3608 -1.0581 0.9711 25831TIP3 OH234066 8.197 4.585 11.725 0.1330 -0.0597 -0.5214 25831TIP3 H134067 8.273 4.531 11.701 1.2255 0.5470 1.3497 25831TIP3 H234068 8.132 4.523 11.757 0.1245 -0.5119 -1.3675 25832TIP3 OH234069 9.085 10.116 1.736 -0.1561 0.0903 0.3077 25832TIP3 H134070 9.174 10.083 1.726 0.1851 1.3029 -1.0206 25832TIP3 H234071 9.030 10.055 1.687 -0.2350 -1.1601 1.8436 25833TIP3 OH234072 11.829 6.085 4.370 -0.3062 -0.8618 -0.9792 25833TIP3 H134073 11.895 6.144 4.405 0.1557 -1.2966 -1.0960 25833TIP3 H234074 11.860 5.997 4.393 -2.6371 -1.0274 2.1998 25834TIP3 OH234075 11.192 10.319 12.958 0.0934 0.1122 0.1706 25834TIP3 H134076 11.195 10.411 12.931 1.4296 -0.0348 -0.2388 25834TIP3 H234077 11.261 10.277 12.907 -0.0082 -0.9752 0.9014 25835TIP3 OH234078 11.587 2.351 3.546 0.2177 0.8594 -0.0449 25835TIP3 H134079 11.612 2.263 3.573 1.5579 0.7452 -1.5406 25835TIP3 H234080 11.502 2.366 3.588 0.2505 -0.8946 0.7103 25836TIP3 OH234081 0.745 1.367 1.287 -0.8469 -0.1471 -0.2202 25836TIP3 H134082 0.718 1.282 1.254 -0.6126 0.1372 -1.1514 25836TIP3 H234083 0.669 1.423 1.275 -0.8332 -0.0939 -0.0667 25837TIP3 OH234084 7.668 9.778 0.861 -0.1645 -0.1856 -0.0349 25837TIP3 H134085 7.584 9.736 0.880 -0.2679 -0.0272 -0.1389 25837TIP3 H234086 7.733 9.723 0.904 -0.1911 -1.1425 -1.1539 25838TIP3 OH234087 11.062 10.980 3.950 -0.1440 0.2774 -0.1414 25838TIP3 H134088 11.066 10.926 4.029 -0.3523 0.2957 -0.1181 25838TIP3 H234089 11.096 10.923 3.880 -0.1698 0.1865 -0.0792 25839TIP3 OH234090 3.244 10.070 0.739 -0.0522 -0.1261 -0.9570 25839TIP3 H134091 3.247 10.165 0.750 -0.0955 -0.3140 0.9431 25839TIP3 H234092 3.153 10.047 0.755 0.1273 -0.5730 -0.5573 25840TIP3 OH234093 11.597 10.525 3.074 0.0875 -0.7569 0.1083 25840TIP3 H134094 11.690 10.536 3.096 0.3666 1.5139 -1.7560 25840TIP3 H234095 11.594 10.536 2.979 -2.2179 0.3654 0.2596 25841TIP3 OH234096 0.214 0.485 11.681 0.4325 -0.3461 -0.1372 25841TIP3 H134097 0.184 0.403 11.720 -0.0553 0.2074 0.7008 25841TIP3 H234098 0.264 0.459 11.604 2.9879 -1.6177 1.8020 25842TIP3 OH234099 2.474 10.555 10.656 0.4062 0.1641 0.1564 25842TIP3 H134100 2.511 10.562 10.568 0.9715 -0.6358 0.3192 25842TIP3 H234101 2.451 10.462 10.665 -1.5707 0.6087 0.1086 25843TIP3 OH234102 5.216 11.332 2.845 -0.6336 0.4409 -0.1158 25843TIP3 H134103 5.155 11.341 2.772 -0.4890 3.7564 0.0310 25843TIP3 H234104 5.302 11.349 2.806 -0.5970 2.7366 0.7850 25844TIP3 OH234105 4.587 7.271 11.730 -1.1927 -0.2531 0.2036 25844TIP3 H134106 4.540 7.279 11.647 -2.6155 0.4989 1.0450 25844TIP3 H234107 4.676 7.246 11.704 -1.0224 1.8809 -1.6965 25845TIP3 OH234108 10.655 7.341 10.038 -0.3619 -0.2745 0.1481 25845TIP3 H134109 10.642 7.435 10.050 0.4659 0.1029 -1.5875 25845TIP3 H234110 10.671 7.308 10.127 1.2831 1.5449 0.6173 25846TIP3 OH234111 11.896 0.542 0.024 -0.2594 0.5591 -0.1424 25846TIP3 H134112 11.869 0.512 -0.063 1.0464 0.8922 -0.6803 25846TIP3 H234113 11.965 0.481 0.050 0.2259 1.2192 0.1173 25847TIP3 OH234114 5.439 11.358 11.344 0.6175 -0.4791 -0.0628 25847TIP3 H134115 5.524 11.317 11.331 -0.3886 -2.3454 -1.0394 25847TIP3 H234116 5.391 11.298 11.401 0.9569 2.0601 3.2323 25848TIP3 OH234117 2.980 10.681 11.273 -0.1005 -0.3877 0.5544 25848TIP3 H134118 2.985 10.587 11.255 -1.1907 -0.2871 -0.4009 25848TIP3 H234119 2.988 10.722 11.187 2.9763 0.5541 1.1868 25849TIP3 OH234120 3.804 8.034 3.713 -0.0154 0.2272 0.2491 25849TIP3 H134121 3.726 7.993 3.751 -0.9302 -0.7265 -2.4040 25849TIP3 H234122 3.868 8.036 3.784 -1.2764 -2.2544 1.5818 25850TIP3 OH234123 10.776 8.519 10.561 -0.2531 0.3984 0.5238 25850TIP3 H134124 10.733 8.508 10.476 -1.0888 -0.2546 1.0046 25850TIP3 H234125 10.778 8.613 10.575 1.8850 0.6657 -1.1766 25851TIP3 OH234126 10.782 4.318 4.529 0.2109 0.3244 -0.2077 25851TIP3 H134127 10.837 4.396 4.539 -0.4912 0.6649 1.1635 25851TIP3 H234128 10.731 4.335 4.450 2.2704 -0.1527 -1.7269 25852TIP3 OH234129 0.175 9.303 2.980 -0.4720 0.3888 -0.4630 25852TIP3 H134130 0.115 9.239 3.019 -0.1706 0.0294 -0.5816 25852TIP3 H234131 0.218 9.256 2.909 -1.2400 1.1341 -1.4500 25853TIP3 OH234132 4.967 3.507 4.435 0.6071 0.0547 -0.0803 25853TIP3 H134133 5.031 3.464 4.491 0.9327 -0.2859 -0.7011 25853TIP3 H234134 5.005 3.593 4.417 1.5579 -0.6314 -1.5350 25854TIP3 OH234135 2.084 1.007 4.485 -1.0444 0.1521 -0.3291 25854TIP3 H134136 2.075 1.087 4.537 -2.2212 0.2485 -0.6542 25854TIP3 H234137 2.178 0.993 4.479 -0.8540 0.9347 0.6176 25855TIP3 OH234138 8.562 7.124 11.149 -0.6293 0.0455 -0.2702 25855TIP3 H134139 8.489 7.071 11.180 0.6802 -2.1487 -0.7259 25855TIP3 H234140 8.636 7.098 11.204 0.6533 -0.5848 -2.1958 25856TIP3 OH234141 10.288 6.424 2.664 0.4494 0.2298 0.1883 25856TIP3 H134142 10.373 6.451 2.700 0.3559 -0.2942 0.7929 25856TIP3 H234143 10.240 6.388 2.738 0.4744 -1.3879 -0.5548 25857TIP3 OH234144 3.352 2.552 1.840 0.0271 -0.4268 -0.3439 25857TIP3 H134145 3.336 2.502 1.760 0.9989 -1.4220 0.0573 25857TIP3 H234146 3.325 2.494 1.911 -0.3192 0.2412 0.0885 25858TIP3 OH234147 5.349 1.379 4.163 -0.3341 -0.2689 0.4126 25858TIP3 H134148 5.320 1.362 4.073 0.7682 -1.1728 0.2003 25858TIP3 H234149 5.286 1.331 4.218 -0.1223 -0.9910 0.0378 25859TIP3 OH234150 3.425 5.761 3.872 -0.5466 -0.2223 0.3524 25859TIP3 H134151 3.455 5.814 3.799 1.6309 -4.0641 -1.8747 25859TIP3 H234152 3.477 5.790 3.947 0.6916 0.6413 -0.8080 25860TIP3 OH234153 8.078 5.253 0.296 -0.7202 0.9942 0.3398 25860TIP3 H134154 8.123 5.317 0.352 -1.2908 2.4711 -0.7997 25860TIP3 H234155 8.147 5.198 0.261 -0.1240 1.4200 0.8255 25861TIP3 OH234156 9.772 6.789 11.193 0.2034 0.0601 0.7292 25861TIP3 H134157 9.772 6.749 11.280 -0.7990 -0.3453 0.5557 25861TIP3 H234158 9.683 6.821 11.181 0.1552 -0.4678 -0.4087 25862TIP3 OH234159 1.362 6.329 2.731 0.7258 -0.5496 -0.2685 25862TIP3 H134160 1.382 6.388 2.804 0.4643 -0.1935 -0.4817 25862TIP3 H234161 1.266 6.325 2.731 0.7427 -2.6774 1.1164 25863TIP3 OH234162 4.243 7.904 12.692 -0.6641 0.3486 -0.5898 25863TIP3 H134163 4.302 7.963 12.740 -1.0063 -0.6407 1.1006 25863TIP3 H234164 4.301 7.851 12.637 -0.1997 0.9853 -0.7249 25864TIP3 OH234165 6.142 0.124 1.239 -0.0873 -0.2174 0.1402 25864TIP3 H134166 6.105 0.036 1.247 -1.3400 0.1836 -0.8500 25864TIP3 H234167 6.117 0.152 1.151 -0.1678 1.3398 0.6344 25865TIP3 OH234168 5.663 4.083 11.259 -0.3911 0.1696 0.0619 25865TIP3 H134169 5.681 4.173 11.231 -3.3858 0.5682 -0.9103 25865TIP3 H234170 5.691 4.030 11.184 -0.8236 0.5370 -0.3741 25866TIP3 OH234171 7.823 10.580 11.811 0.2468 0.1965 -0.0405 25866TIP3 H134172 7.814 10.486 11.794 -0.9902 0.1548 0.7202 25866TIP3 H234173 7.735 10.607 11.839 0.8928 1.3302 0.9603 25867TIP3 OH234174 10.611 6.621 9.571 0.6132 -0.0354 0.0176 25867TIP3 H134175 10.647 6.625 9.659 0.6238 0.1204 0.0051 25867TIP3 H234176 10.676 6.569 9.522 -0.6529 -2.4300 0.7211 25868TIP3 OH234177 3.517 5.899 10.455 -0.1380 -0.2602 0.4081 25868TIP3 H134178 3.534 5.831 10.390 -0.0218 -1.7507 1.9246 25868TIP3 H234179 3.513 5.980 10.405 -0.8456 -1.4390 -1.5537 25869TIP3 OH234180 3.969 2.825 11.867 0.3221 0.4319 0.4444 25869TIP3 H134181 3.919 2.903 11.842 1.7495 0.7260 -1.7788 25869TIP3 H234182 4.030 2.856 11.934 -0.4648 0.7493 1.0204 25870TIP3 OH234183 1.436 2.074 2.616 0.0112 -0.0860 0.0341 25870TIP3 H134184 1.439 2.169 2.610 0.6815 -0.1889 -1.9620 25870TIP3 H234185 1.353 2.049 2.575 0.0265 -0.3877 0.1799 25871TIP3 OH234186 0.195 2.633 1.131 -0.1322 0.4075 0.2959 25871TIP3 H134187 0.286 2.660 1.132 -0.5330 1.8620 1.8051 25871TIP3 H234188 0.158 2.673 1.052 -0.0178 1.9655 0.9877 25872TIP3 OH234189 5.324 4.474 1.900 0.8062 -0.8329 -0.1309 25872TIP3 H134190 5.322 4.379 1.911 1.8336 -0.8796 -0.2433 25872TIP3 H234191 5.411 4.492 1.864 0.2613 0.0511 -1.0776 25873TIP3 OH234192 2.856 10.982 2.805 0.3368 0.2498 -0.3197 25873TIP3 H134193 2.944 11.015 2.820 0.4064 0.6027 -1.3932 25873TIP3 H234194 2.833 11.014 2.717 0.1090 -1.8903 -1.0957 25874TIP3 OH234195 2.869 2.953 0.108 -0.5367 -0.1960 -0.7989 25874TIP3 H134196 2.919 3.021 0.062 -2.1084 1.1696 -0.5871 25874TIP3 H234197 2.920 2.936 0.187 -0.7412 1.7071 -0.2137 25875TIP3 OH234198 11.645 3.184 9.639 -0.7130 -0.1392 -0.2506 25875TIP3 H134199 11.574 3.184 9.704 0.0393 -0.4406 0.6025 25875TIP3 H234200 11.633 3.264 9.590 -0.0778 1.2187 1.6822 25876TIP3 OH234201 2.248 4.073 7.936 0.2380 0.2319 0.5322 25876TIP3 H134202 2.323 4.086 7.993 -0.0327 -0.3393 1.0275 25876TIP3 H234203 2.208 3.992 7.966 -0.5868 0.5286 0.2794 25877TIP3 OH234204 3.177 11.676 8.724 -0.2272 0.3983 -0.1169 25877TIP3 H134205 3.213 11.727 8.651 -0.5999 1.3758 0.3675 25877TIP3 H234206 3.097 11.722 8.749 0.2416 0.4828 1.3427 25878TIP3 OH234207 1.071 5.920 8.386 0.5870 0.7226 -0.0250 25878TIP3 H134208 1.054 5.865 8.310 0.3256 -0.6525 0.9985 25878TIP3 H234209 1.146 5.973 8.360 3.2039 -2.5915 0.1293 25879TIP3 OH234210 10.320 7.059 10.984 0.2469 -0.4250 0.1338 25879TIP3 H134211 10.239 7.092 11.021 0.8680 1.3984 -0.0178 25879TIP3 H234212 10.301 7.049 10.890 -0.0705 -0.9448 0.2484 25880TIP3 OH234213 9.092 10.909 3.261 -0.1700 0.4919 0.0283 25880TIP3 H134214 9.108 10.823 3.223 -1.8268 0.5705 -0.9324 25880TIP3 H234215 9.094 10.895 3.356 0.0079 -0.5123 -0.1229 25881TIP3 OH234216 8.980 1.909 0.450 -0.6948 -0.1456 -0.3445 25881TIP3 H134217 8.936 1.873 0.373 1.1065 0.2891 -1.6376 25881TIP3 H234218 8.952 2.001 0.453 -0.0545 0.0887 -1.0723 25882TIP3 OH234219 9.586 10.499 12.456 -0.4783 -0.0483 -0.0510 25882TIP3 H134220 9.558 10.581 12.415 -0.2231 1.0990 1.9413 25882TIP3 H234221 9.605 10.523 12.547 2.6599 -1.6655 -0.1486 25883TIP3 OH234222 5.617 10.247 10.804 0.2366 -0.1464 0.0876 25883TIP3 H134223 5.571 10.203 10.733 0.4222 -1.3922 0.7046 25883TIP3 H234224 5.560 10.236 10.881 1.2015 -1.0839 0.6956 25884TIP3 OH234225 0.773 1.546 2.517 0.0814 -0.1176 0.0450 25884TIP3 H134226 0.804 1.622 2.467 1.8679 -0.5322 0.4406 25884TIP3 H234227 0.748 1.581 2.602 -1.2511 0.3260 -0.5037 25885TIP3 OH234228 5.388 0.468 11.934 -0.5353 -0.5360 -0.4670 25885TIP3 H134229 5.483 0.459 11.942 -0.3322 -0.7656 -2.4498 25885TIP3 H234230 5.353 0.423 12.011 0.9545 -0.2624 0.4142 25886TIP3 OH234231 11.600 11.809 12.865 -0.1621 -0.1994 -0.7112 25886TIP3 H134232 11.671 11.748 12.886 -1.0407 -1.4622 -1.3143 25886TIP3 H234233 11.552 11.819 12.947 -0.5970 -1.1252 -0.8397 25887TIP3 OH234234 5.364 4.233 2.997 0.6959 -0.1009 -0.6028 25887TIP3 H134235 5.400 4.160 3.048 1.5045 -0.3771 -1.5296 25887TIP3 H234236 5.433 4.300 3.001 0.0880 0.4996 -0.0116 25888TIP3 OH234237 2.279 11.165 10.236 -0.7450 -0.0823 -0.1542 25888TIP3 H134238 2.240 11.197 10.154 0.2472 0.1663 -0.5329 25888TIP3 H234239 2.364 11.209 10.241 -0.9430 0.1809 1.1939 25889TIP3 OH234240 4.580 3.639 11.432 0.2525 -0.4470 0.3884 25889TIP3 H134241 4.671 3.660 11.455 0.4269 -1.2574 0.4776 25889TIP3 H234242 4.568 3.678 11.345 -0.2781 2.2681 1.5909 25890TIP3 OH234243 5.582 8.927 11.102 -0.6181 -0.2080 0.4292 25890TIP3 H134244 5.548 8.848 11.145 -1.4519 -0.3369 -0.4210 25890TIP3 H234245 5.529 8.998 11.138 -0.5567 -0.1692 0.4444 25891TIP3 OH234246 10.672 11.150 1.034 0.0797 -0.3004 0.1702 25891TIP3 H134247 10.670 11.156 0.939 -0.5379 -0.3077 0.1770 25891TIP3 H234248 10.609 11.081 1.055 0.3546 -0.4301 0.5714 25892TIP3 OH234249 5.775 8.746 11.980 0.0403 -0.3427 0.1074 25892TIP3 H134250 5.787 8.657 12.015 0.3194 0.0122 0.9579 25892TIP3 H234251 5.775 8.735 11.885 -1.4664 -1.4435 0.1977 25893TIP3 OH234252 6.211 9.794 10.171 -0.1063 0.0203 0.0558 25893TIP3 H134253 6.117 9.815 10.164 -0.3492 -1.2362 -0.6576 25893TIP3 H234254 6.219 9.752 10.257 -0.9268 -3.1875 -1.2891 25894TIP3 OH234255 11.719 4.787 10.404 0.4631 0.3914 0.0007 25894TIP3 H134256 11.788 4.738 10.448 -1.0618 -1.8371 0.0787 25894TIP3 H234257 11.756 4.810 10.319 0.4538 -3.4466 -1.2587 25895TIP3 OH234258 6.145 2.448 10.945 0.0603 -0.1146 0.2884 25895TIP3 H134259 6.059 2.413 10.971 0.0647 -0.9017 -0.7095 25895TIP3 H234260 6.200 2.371 10.934 0.9957 0.4099 1.2181 25896TIP3 OH234261 1.945 10.176 0.365 0.1223 -0.0535 -0.0331 25896TIP3 H134262 1.981 10.223 0.289 1.4732 -0.3085 0.4314 25896TIP3 H234263 1.973 10.228 0.440 0.2005 -0.6901 0.3836 25897TIP3 OH234264 6.626 1.146 12.672 0.0781 0.0813 -0.4689 25897TIP3 H134265 6.663 1.227 12.639 1.2552 -0.4647 -0.5261 25897TIP3 H234266 6.608 1.093 12.594 -2.5312 0.9985 -0.5883 25898TIP3 OH234267 1.057 2.650 9.116 -0.4497 0.1800 -0.2883 25898TIP3 H134268 1.014 2.653 9.201 1.0066 0.3553 0.4699 25898TIP3 H234269 1.134 2.706 9.125 0.3295 -0.6634 -1.3707 25899TIP3 OH234270 7.012 8.557 12.013 -0.4805 -0.4739 -0.3762 25899TIP3 H134271 6.954 8.487 12.041 0.9623 -1.9821 -0.9907 25899TIP3 H234272 6.994 8.568 11.920 -1.5920 0.9087 -0.0356 25900TIP3 OH234273 5.495 1.172 0.666 0.2909 0.3495 -0.2025 25900TIP3 H134274 5.558 1.118 0.714 -0.6643 0.1343 0.8640 25900TIP3 H234275 5.508 1.260 0.701 -1.8289 -0.1520 2.0936 25901TIP3 OH234276 9.291 9.018 2.257 0.1674 0.1259 -0.1820 25901TIP3 H134277 9.316 9.056 2.341 -1.7919 -0.1725 0.6087 25901TIP3 H234278 9.311 8.925 2.266 -1.5374 -0.2074 0.6524 25902TIP3 OH234279 0.132 10.554 3.911 -0.5548 0.7545 0.7304 25902TIP3 H134280 0.088 10.469 3.921 -0.1724 0.0381 -2.6758 25902TIP3 H234281 0.078 10.614 3.962 -1.4603 -1.2986 2.3761 25903TIP3 OH234282 7.231 8.911 10.265 0.3461 -0.5969 0.4274 25903TIP3 H134283 7.212 8.817 10.257 0.1345 -0.6312 1.1759 25903TIP3 H234284 7.272 8.935 10.182 -2.0515 -0.7333 -0.8838 25904TIP3 OH234285 4.902 8.928 8.480 -0.4096 -0.3233 -0.0935 25904TIP3 H134286 4.890 8.836 8.457 -0.8192 -0.6345 1.2697 25904TIP3 H234287 4.823 8.971 8.448 -1.2414 -0.8482 1.1943 25905TIP3 OH234288 9.126 0.456 8.105 0.1924 0.4895 0.4404 25905TIP3 H134289 9.145 0.512 8.181 -1.3688 2.7287 -0.7053 25905TIP3 H234290 9.034 0.471 8.087 1.1225 2.6853 -3.8248 25906TIP3 OH234291 6.684 5.832 10.338 -0.2262 0.9432 -0.0888 25906TIP3 H134292 6.589 5.831 10.320 -0.7149 0.2835 2.1895 25906TIP3 H234293 6.712 5.742 10.321 -0.0415 1.0957 -0.5935 25907TIP3 OH234294 9.054 0.922 3.966 0.0598 0.2800 0.2203 25907TIP3 H134295 9.133 0.957 3.925 0.1829 -1.2751 -0.9389 25907TIP3 H234296 8.989 0.992 3.955 0.2290 0.1469 -2.2376 25908TIP3 OH234297 9.095 2.799 2.446 -0.4967 -0.2488 0.2540 25908TIP3 H134298 9.054 2.877 2.408 -1.3998 -1.4598 -1.3771 25908TIP3 H234299 9.056 2.791 2.533 0.5738 1.8063 0.9923 25909TIP3 OH234300 11.247 0.536 8.018 0.0654 0.1951 0.5347 25909TIP3 H134301 11.243 0.440 8.020 -0.3215 0.2237 1.3276 25909TIP3 H234302 11.271 0.561 8.107 2.7560 0.7376 -0.2455 25910TIP3 OH234303 0.939 5.561 4.630 -0.2451 0.1937 0.1333 25910TIP3 H134304 0.987 5.638 4.596 0.7616 -0.9026 -1.0696 25910TIP3 H234305 0.939 5.500 4.556 -5.0799 0.7091 -0.5977 25911TIP3 OH234306 8.671 9.997 3.161 -0.4136 -0.7690 0.3555 25911TIP3 H134307 8.767 9.996 3.157 -0.4043 0.1920 -2.2263 25911TIP3 H234308 8.651 10.060 3.230 0.7810 -1.5000 1.4196 25912TIP3 OH234309 4.189 5.316 9.342 0.0841 0.3261 0.0630 25912TIP3 H134310 4.162 5.403 9.313 -0.2575 0.4243 0.6482 25912TIP3 H234311 4.126 5.293 9.411 0.9755 0.1895 0.8554 25913TIP3 OH234312 1.528 9.276 9.617 0.3108 -0.3973 -0.2912 25913TIP3 H134313 1.483 9.246 9.538 1.6234 -1.1621 -0.7812 25913TIP3 H234314 1.468 9.340 9.656 -1.7627 -2.2465 -0.2285 25914TIP3 OH234315 0.773 9.273 2.755 -0.1304 0.1651 -0.0600 25914TIP3 H134316 0.825 9.261 2.834 -1.0574 -0.8089 0.4270 25914TIP3 H234317 0.684 9.289 2.787 -0.5777 -0.5467 -0.8971 25915TIP3 OH234318 5.579 0.494 3.625 -0.3921 -0.4053 0.3080 25915TIP3 H134319 5.536 0.551 3.562 -1.7600 -2.6619 -0.9395 25915TIP3 H234320 5.670 0.523 3.626 -0.4641 0.1047 -2.2855 25916TIP3 OH234321 0.585 9.575 9.351 -0.7000 0.5563 -0.2625 25916TIP3 H134322 0.640 9.513 9.303 -0.9700 -0.7215 1.0221 25916TIP3 H234323 0.501 9.574 9.304 -0.8226 -0.3508 -0.0389 25917TIP3 OH234324 0.127 1.922 12.223 0.0028 -0.1826 -0.4356 25917TIP3 H134325 0.200 1.977 12.252 -0.1211 -1.4252 2.5806 25917TIP3 H234326 0.148 1.900 12.132 2.6722 0.6243 -0.1061 25918TIP3 OH234327 0.355 7.208 2.172 -0.2458 0.2515 -0.0872 25918TIP3 H134328 0.310 7.243 2.249 -0.4969 0.4006 -0.3006 25918TIP3 H234329 0.444 7.191 2.202 0.6094 3.3386 -0.5705 25919TIP3 OH234330 8.014 0.091 10.339 0.0662 1.3017 0.0175 25919TIP3 H134331 8.055 0.172 10.310 1.4683 0.0389 -1.7377 25919TIP3 H234332 8.076 0.022 10.314 -2.1605 -0.5265 -0.8114 25920TIP3 OH234333 0.100 7.048 2.816 0.0807 -0.1696 0.2306 25920TIP3 H134334 0.033 7.039 2.747 1.3149 0.1029 -1.0630 25920TIP3 H234335 0.058 7.013 2.894 -1.2911 -0.7863 -0.7226 25921TIP3 OH234336 10.231 1.996 1.720 0.2426 -0.3519 0.5501 25921TIP3 H134337 10.154 2.003 1.663 0.2682 -1.0846 0.4177 25921TIP3 H234338 10.218 2.063 1.787 0.9361 1.6114 -1.1455 25922TIP3 OH234339 3.345 0.148 4.750 -0.1738 -0.4006 0.1324 25922TIP3 H134340 3.256 0.181 4.740 -1.1005 -2.8193 -0.4574 25922TIP3 H234341 3.369 0.168 4.840 -1.3723 0.1743 0.3351 25923TIP3 OH234342 4.994 10.867 2.541 -0.4507 0.4412 -0.0930 25923TIP3 H134343 5.045 10.845 2.463 -0.4978 -1.1996 0.3117 25923TIP3 H234344 4.906 10.886 2.507 -1.1363 -2.6007 -0.3251 25924TIP3 OH234345 4.061 6.336 3.835 -0.8818 -0.2574 0.0453 25924TIP3 H134346 4.120 6.390 3.783 -1.1366 -0.8827 -0.9282 25924TIP3 H234347 4.045 6.386 3.915 0.7150 0.0528 0.1895 25925TIP3 OH234348 9.972 11.554 11.692 0.1605 0.1871 0.6901 25925TIP3 H134349 9.915 11.613 11.642 1.5680 0.4505 -0.6860 25925TIP3 H234350 9.917 11.525 11.765 -1.7389 0.4082 -0.5559 25926TIP3 OH234351 6.999 3.225 9.323 -0.3180 0.5842 0.8877 25926TIP3 H134352 7.020 3.314 9.349 0.1780 0.7282 0.0457 25926TIP3 H234353 7.078 3.194 9.279 -1.2605 0.5341 -0.8481 25927TIP3 OH234354 4.368 11.857 12.689 -0.2201 0.2062 0.0698 25927TIP3 H134355 4.393 11.816 12.771 -0.6816 0.1382 0.1828 25927TIP3 H234356 4.289 11.809 12.661 -0.1449 0.3135 -0.3413 25928TIP3 OH234357 10.438 3.982 2.604 0.8070 -0.0499 -0.0100 25928TIP3 H134358 10.495 4.047 2.643 -0.2041 0.7649 0.1499 25928TIP3 H234359 10.404 4.024 2.525 0.4201 -0.5115 -0.0970 25929TIP3 OH234360 3.466 5.722 9.992 -0.2130 -0.5441 -0.8818 25929TIP3 H134361 3.375 5.699 9.970 -0.4920 0.8004 -1.2220 25929TIP3 H234362 3.512 5.716 9.908 -0.0993 -0.6714 -0.8112 25930TIP3 OH234363 11.739 11.209 9.409 0.4320 -0.0274 0.7376 25930TIP3 H134364 11.784 11.174 9.332 -1.4233 -0.0853 -0.3779 25930TIP3 H234365 11.735 11.303 9.393 -0.4985 -0.1088 0.4431 25931TIP3 OH234366 9.239 0.803 1.520 0.3379 0.2088 0.2948 25931TIP3 H134367 9.300 0.756 1.576 1.7276 0.0358 -1.2886 25931TIP3 H234368 9.215 0.740 1.451 -0.7104 0.6564 0.2217 25932TIP3 OH234369 1.199 4.437 0.750 0.3144 0.1738 -0.5469 25932TIP3 H134370 1.126 4.472 0.699 0.8849 0.7810 -0.9616 25932TIP3 H234371 1.273 4.440 0.690 0.4939 -1.3265 -0.4464 25933TIP3 OH234372 2.604 2.051 1.230 -0.6938 0.1359 -0.6054 25933TIP3 H134373 2.595 2.079 1.139 -3.6628 -0.7135 -0.6586 25933TIP3 H234374 2.570 1.962 1.232 -2.4659 0.7610 1.6141 25934TIP3 OH234375 11.715 11.600 8.213 -0.5528 -0.2827 0.0104 25934TIP3 H134376 11.776 11.674 8.210 -0.9136 0.0282 0.2439 25934TIP3 H234377 11.770 11.523 8.225 -0.1614 -0.0686 -0.3816 25935TIP3 OH234378 0.704 10.334 11.295 -0.2166 -0.6810 0.3588 25935TIP3 H134379 0.772 10.401 11.292 -0.0883 -0.8092 0.3771 25935TIP3 H234380 0.723 10.277 11.221 -1.6646 0.5800 -1.0437 25936TIP3 OH234381 10.424 6.050 12.754 0.0948 -0.2465 -0.1880 25936TIP3 H134382 10.342 6.001 12.751 -1.2667 1.8304 0.3521 25936TIP3 H234383 10.396 6.142 12.751 2.5365 0.5188 -2.0953 25937TIP3 OH234384 11.584 8.454 8.951 -0.5216 -0.4134 0.5694 25937TIP3 H134385 11.659 8.470 8.893 0.0484 -1.4954 0.9677 25937TIP3 H234386 11.507 8.472 8.897 -0.1763 -4.5181 -1.7272 25938TIP3 OH234387 5.688 0.073 3.343 -0.4277 -0.2955 -0.3523 25938TIP3 H134388 5.612 0.023 3.313 -0.6089 -0.2058 -0.0450 25938TIP3 H234389 5.707 0.039 3.430 -1.9866 1.6981 0.8697 25939TIP3 OH234390 2.105 11.371 3.021 0.2579 0.5153 0.2064 25939TIP3 H134391 2.108 11.451 2.969 2.4603 0.6377 0.4417 25939TIP3 H234392 2.062 11.308 2.964 1.3516 1.0300 -1.2537 25940TIP3 OH234393 11.416 0.758 11.230 0.3248 0.6626 -0.2397 25940TIP3 H134394 11.507 0.743 11.256 -0.1984 0.4918 1.6480 25940TIP3 H234395 11.416 0.845 11.190 1.0625 1.4412 1.3537 25941TIP3 OH234396 4.051 9.216 4.583 -0.3132 -0.3091 -0.2942 25941TIP3 H134397 4.018 9.207 4.494 -0.6425 -1.1250 -0.1036 25941TIP3 H234398 3.975 9.196 4.638 -0.1786 0.4347 0.1689 25942TIP3 OH234399 6.387 9.756 3.974 -0.6347 0.3501 0.0428 25942TIP3 H134400 6.306 9.705 3.975 -1.3018 1.3447 -0.6473 25942TIP3 H234401 6.373 9.824 4.040 0.3547 -0.4747 1.1530 25943TIP3 OH234402 9.226 3.819 2.744 -0.3193 -0.5691 -0.1674 25943TIP3 H134403 9.309 3.864 2.761 -0.9727 0.1464 1.3550 25943TIP3 H234404 9.252 3.737 2.701 1.1201 -0.0877 -0.2853 25944TIP3 OH234405 9.985 9.425 11.280 0.0209 0.3127 0.0750 25944TIP3 H134406 9.943 9.482 11.344 0.3259 1.0276 -0.3515 25944TIP3 H234407 10.051 9.378 11.330 -0.6823 -0.1782 0.5705 25945TIP3 OH234408 4.069 4.240 2.570 -0.0273 0.1560 0.0253 25945TIP3 H134409 4.034 4.250 2.482 -1.2806 1.4536 0.6330 25945TIP3 H234410 4.054 4.325 2.612 2.5781 0.3197 0.7971 25946TIP3 OH234411 11.464 9.664 12.597 -0.0449 -0.0548 -0.0423 25946TIP3 H134412 11.428 9.575 12.591 0.8930 -0.4021 -0.7540 25946TIP3 H234413 11.404 9.710 12.656 -0.8998 -0.9774 -0.1634 25947TIP3 OH234414 2.337 11.747 4.393 -0.0921 -0.0213 0.1279 25947TIP3 H134415 2.381 11.689 4.454 -1.4529 0.5803 1.7491 25947TIP3 H234416 2.260 11.779 4.440 -1.8020 -0.3252 -2.2305 25948TIP3 OH234417 11.129 8.376 11.842 -0.1342 0.0903 0.5009 25948TIP3 H134418 11.123 8.359 11.936 0.9286 0.5098 0.6600 25948TIP3 H234419 11.174 8.299 11.807 -0.0304 0.1862 0.4228 25949TIP3 OH234420 9.163 8.488 1.585 -0.4885 -0.0015 -0.3502 25949TIP3 H134421 9.096 8.427 1.616 1.0570 -1.2081 0.7404 25949TIP3 H234422 9.196 8.530 1.664 -0.0181 0.6595 -0.8853 25950TIP3 OH234423 7.778 7.775 11.544 0.1465 0.1067 -0.0604 25950TIP3 H134424 7.795 7.694 11.594 0.7409 0.3219 0.0913 25950TIP3 H234425 7.697 7.757 11.497 0.2585 -0.5746 -0.0063 25951TIP3 OH234426 1.349 2.207 10.219 0.1572 -0.2522 -0.3671 25951TIP3 H134427 1.409 2.236 10.150 1.0897 -0.0474 0.5072 25951TIP3 H234428 1.363 2.112 10.225 0.0979 -0.2654 -0.4432 25952TIP3 OH234429 9.673 11.772 11.230 0.5845 -0.1963 -0.0665 25952TIP3 H134430 9.764 11.801 11.239 0.4493 0.2713 -0.1483 25952TIP3 H234431 9.631 11.800 11.311 0.7600 -1.4128 0.4714 25953TIP3 OH234432 4.961 2.794 12.001 0.0486 0.5411 -0.9138 25953TIP3 H134433 4.985 2.859 11.934 1.7117 -0.1862 -1.0819 25953TIP3 H234434 5.017 2.718 11.981 -1.7392 -0.9077 -0.6363 25954TIP3 OH234435 2.723 8.575 1.419 0.2423 -0.1174 0.1740 25954TIP3 H134436 2.697 8.662 1.451 1.2002 -0.2297 1.3262 25954TIP3 H234437 2.649 8.518 1.442 -0.1752 0.2864 -0.1408 25955TIP3 OH234438 5.679 7.968 3.834 -0.5707 0.2973 -0.6961 25955TIP3 H134439 5.621 7.905 3.791 0.2518 -0.2093 -1.0926 25955TIP3 H234440 5.703 7.925 3.917 0.1779 -0.0278 -1.0720 25956TIP3 OH234441 0.043 5.451 1.210 0.1180 -0.0557 -0.0333 25956TIP3 H134442 -0.029 5.430 1.268 -0.3331 -1.6346 -1.0993 25956TIP3 H234443 0.062 5.543 1.227 -1.2035 0.0078 1.2601 25957TIP3 OH234444 7.935 8.314 11.567 0.2364 -0.3623 0.5967 25957TIP3 H134445 7.858 8.265 11.596 -0.2031 1.0041 1.8830 25957TIP3 H234446 8.008 8.253 11.575 -0.0529 -0.4419 3.5998 25958TIP3 OH234447 8.987 11.341 3.308 -0.6651 -0.1448 0.1923 25958TIP3 H134448 8.993 11.278 3.236 1.8728 1.7173 -1.4001 25958TIP3 H234449 8.999 11.426 3.266 -1.5731 1.2301 2.5571 25959TIP3 OH234450 10.210 2.991 3.692 -0.0457 -0.3868 -0.2857 25959TIP3 H134451 10.265 2.932 3.642 2.4471 0.6983 0.9711 25959TIP3 H234452 10.126 2.947 3.698 0.2819 -1.6317 -3.2686 25960TIP3 OH234453 7.204 3.212 10.798 0.6167 -0.0110 -0.2737 25960TIP3 H134454 7.280 3.223 10.740 0.0708 -2.7077 -1.6978 25960TIP3 H234455 7.154 3.141 10.758 -3.0961 2.0914 0.2268 25961TIP3 OH234456 6.999 4.909 2.373 -0.4247 -0.0160 -0.3055 25961TIP3 H134457 7.036 4.854 2.304 0.4485 -0.0172 0.1415 25961TIP3 H234458 6.943 4.972 2.328 -1.6042 -1.3738 -0.8208 25962TIP3 OH234459 6.760 9.448 12.036 0.0081 0.0575 -0.0827 25962TIP3 H134460 6.756 9.363 11.992 -2.3294 0.2608 -0.3637 25962TIP3 H234461 6.721 9.509 11.973 1.6631 1.3983 0.1042 25963TIP3 OH234462 2.587 8.178 11.202 0.3266 0.1088 -0.3213 25963TIP3 H134463 2.593 8.087 11.172 -0.9437 -0.9782 2.4143 25963TIP3 H234464 2.640 8.180 11.282 0.1605 1.7387 -0.2172 25964TIP3 OH234465 11.104 6.127 12.165 -0.0118 -0.5584 0.1147 25964TIP3 H134466 11.056 6.100 12.086 1.7193 0.1613 -1.2465 25964TIP3 H234467 11.088 6.056 12.228 -1.5857 -1.0596 -0.7905 25965TIP3 OH234468 4.195 11.047 2.994 -0.0041 0.2083 0.7563 25965TIP3 H134469 4.134 11.109 3.034 -1.3044 0.1026 -0.9227 25965TIP3 H234470 4.186 11.063 2.900 0.7101 -1.5404 0.3572 25966TIP3 OH234471 2.755 3.446 4.274 -0.1771 0.0768 -0.3009 25966TIP3 H134472 2.722 3.463 4.362 0.3681 0.0307 -0.0849 25966TIP3 H234473 2.722 3.359 4.252 -0.0106 -0.0610 0.0001 25967TIP3 OH234474 6.041 11.715 12.654 -0.2663 -0.3730 0.2982 25967TIP3 H134475 6.117 11.661 12.677 -0.6100 -0.5976 0.9425 25967TIP3 H234476 5.966 11.660 12.675 -0.6229 -0.5972 -1.4187 25968TIP3 OH234477 0.809 9.042 9.180 0.0674 0.0779 -0.6715 25968TIP3 H134478 0.900 9.014 9.170 -0.4851 -1.6294 -1.3548 25968TIP3 H234479 0.796 9.106 9.110 0.3598 -0.7646 -1.5222 25969TIP3 OH234480 7.417 1.302 8.969 0.4015 0.4597 0.6011 25969TIP3 H134481 7.434 1.396 8.970 1.4282 0.2861 0.2425 25969TIP3 H234482 7.322 1.295 8.975 0.2384 1.5383 -0.4252 25970TIP3 OH234483 9.698 11.196 8.923 -0.0587 0.2290 -0.0466 25970TIP3 H134484 9.708 11.101 8.928 -2.3511 -0.0750 -0.1987 25970TIP3 H234485 9.701 11.225 9.014 -3.3922 -0.5832 0.4767 25971TIP3 OH234486 10.107 1.399 3.217 0.2754 0.8479 -0.1302 25971TIP3 H134487 10.188 1.441 3.248 0.9049 0.0299 -0.6102 25971TIP3 H234488 10.039 1.464 3.233 1.2887 2.2740 -1.2786 25972TIP3 OH234489 5.577 6.275 4.091 -0.5013 0.1558 0.0676 25972TIP3 H134490 5.485 6.260 4.066 -0.8470 4.2019 -2.1398 25972TIP3 H234491 5.572 6.341 4.160 0.8019 -0.7111 1.0295 25973TIP3 OH234492 11.048 4.027 2.573 -0.3773 0.3523 -0.4978 25973TIP3 H134493 11.091 4.106 2.539 -0.3301 0.2675 -0.6367 25973TIP3 H234494 10.962 4.027 2.531 -0.1534 0.0092 -0.9703 25974TIP3 OH234495 1.474 0.973 0.089 0.4536 0.5516 -0.0187 25974TIP3 H134496 1.513 0.896 0.131 0.9782 0.6739 -0.2773 25974TIP3 H234497 1.450 1.030 0.162 -0.1673 0.0380 0.1869 25975TIP3 OH234498 5.490 0.666 3.144 -0.0044 0.1707 0.2227 25975TIP3 H134499 5.482 0.594 3.082 2.1802 -0.7557 0.9307 25975TIP3 H234500 5.516 0.741 3.090 0.6301 -0.3138 -0.1669 25976TIP3 OH234501 10.893 9.417 2.995 -0.5671 0.0671 -0.4821 25976TIP3 H134502 10.812 9.368 2.984 -1.4374 1.3714 -0.1134 25976TIP3 H234503 10.904 9.423 3.090 -0.2647 0.2525 -0.5285 25977TIP3 OH234504 10.999 3.405 2.935 -0.2978 -0.0801 -0.2243 25977TIP3 H134505 10.979 3.370 2.848 3.6059 -0.9515 -0.9904 25977TIP3 H234506 11.024 3.328 2.987 0.1287 0.6947 0.7554 25978TIP3 OH234507 11.860 5.191 10.111 -0.0033 -0.0688 -0.3730 25978TIP3 H134508 11.925 5.208 10.043 -0.5651 0.8866 -0.6839 25978TIP3 H234509 11.814 5.274 10.122 -1.1232 -0.7038 -0.0949 25979TIP3 OH234510 6.815 4.257 1.745 0.2445 -0.2629 -0.2219 25979TIP3 H134511 6.880 4.314 1.704 0.3927 -0.7297 -0.6514 25979TIP3 H234512 6.744 4.316 1.771 2.2043 0.7895 3.2492 25980TIP3 OH234513 9.798 0.631 0.568 0.5927 0.5254 0.0354 25980TIP3 H134514 9.790 0.678 0.651 -0.2333 0.9955 -0.2977 25980TIP3 H234515 9.713 0.588 0.557 -0.5989 3.1287 -2.1403 25981TIP3 OH234516 0.844 4.969 3.311 -0.1090 -0.5153 -0.2178 25981TIP3 H134517 0.766 4.913 3.308 1.1070 -2.2879 -0.3476 25981TIP3 H234518 0.835 5.018 3.393 -2.9295 1.8204 -1.7299 25982TIP3 OH234519 7.395 5.783 11.797 0.2467 0.6793 0.0875 25982TIP3 H134520 7.420 5.855 11.739 2.8037 -0.9735 -1.0491 25982TIP3 H234521 7.337 5.728 11.744 2.4719 -0.7576 -0.9867 25983TIP3 OH234522 6.049 7.054 2.852 0.6298 0.4597 -0.0775 25983TIP3 H134523 5.979 7.000 2.887 0.8607 2.0685 3.2791 25983TIP3 H234524 6.116 6.992 2.825 -1.1892 -1.0224 -1.3744 25984TIP3 OH234525 8.696 5.170 12.791 0.4578 0.0015 0.3109 25984TIP3 H134526 8.611 5.202 12.759 0.6644 -0.7407 -1.0522 25984TIP3 H234527 8.673 5.110 12.862 -0.1142 0.3426 0.4270 25985TIP3 OH234528 8.944 8.000 4.337 0.0414 -0.0691 0.9690 25985TIP3 H134529 8.868 8.056 4.355 -2.7031 -3.0330 -0.4729 25985TIP3 H234530 8.945 7.993 4.241 2.0712 -0.2692 0.9743 25986TIP3 OH234531 11.903 3.546 0.484 0.1075 0.4908 0.1856 25986TIP3 H134532 11.946 3.472 0.527 0.2317 1.3363 1.5980 25986TIP3 H234533 11.813 3.545 0.519 -0.4175 -0.0282 -1.1419 25987TIP3 OH234534 11.683 9.959 0.259 0.1300 -0.0845 -0.5685 25987TIP3 H134535 11.629 9.993 0.330 -1.2906 -3.2865 0.0704 25987TIP3 H234536 11.764 9.931 0.303 1.2135 2.0466 -1.0605 25988TIP3 OH234537 3.330 7.812 1.888 -0.5962 0.1918 0.1984 25988TIP3 H134538 3.334 7.763 1.971 0.3060 1.0102 0.6611 25988TIP3 H234539 3.421 7.826 1.864 -0.8301 -0.7563 -1.4140 25989TIP3 OH234540 7.727 8.434 3.440 0.0668 -0.6443 1.0778 25989TIP3 H134541 7.715 8.409 3.532 -0.7351 -0.6793 0.9722 25989TIP3 H234542 7.647 8.404 3.397 0.1853 -0.1085 0.4770 25990TIP3 OH234543 1.543 4.358 2.623 0.2108 0.3901 -0.5841 25990TIP3 H134544 1.583 4.272 2.608 -1.7979 -0.5743 -0.6851 25990TIP3 H234545 1.590 4.417 2.564 1.3008 -0.7142 -0.8650 25991TIP3 OH234546 8.718 6.463 3.087 0.3145 -0.0565 0.8711 25991TIP3 H134547 8.663 6.464 3.165 0.8417 0.2102 1.2472 25991TIP3 H234548 8.792 6.406 3.111 0.7951 0.5245 0.7981 25992TIP3 OH234549 4.675 9.396 9.551 0.1157 -0.2958 0.4911 25992TIP3 H134550 4.659 9.384 9.457 -2.2805 -1.6652 1.0151 25992TIP3 H234551 4.685 9.491 9.561 0.7631 -0.1477 -1.1604 25993TIP3 OH234552 5.755 4.887 10.045 -0.1512 -0.5791 -0.2433 25993TIP3 H134553 5.776 4.918 10.133 0.7743 -0.1510 -0.6022 25993TIP3 H234554 5.718 4.964 10.000 0.3122 -0.5233 -0.5325 25994TIP3 OH234555 2.256 5.881 4.255 0.5904 0.3456 0.3181 25994TIP3 H134556 2.181 5.923 4.296 0.5333 1.1043 -0.5475 25994TIP3 H234557 2.298 5.833 4.326 -0.9016 -0.3911 0.7593 25995TIP3 OH234558 2.068 11.437 10.454 0.4795 0.4471 0.3375 25995TIP3 H134559 2.028 11.350 10.465 2.8780 -0.8219 -0.3153 25995TIP3 H234560 2.159 11.425 10.480 0.7826 2.9327 0.6938 25996TIP3 OH234561 10.610 8.733 0.480 -0.0149 0.0356 -0.8867 25996TIP3 H134562 10.566 8.718 0.564 0.8013 -0.1848 -0.4975 25996TIP3 H234563 10.548 8.699 0.415 -1.2910 1.4770 -0.5090 25997TIP3 OH234564 1.177 11.667 2.737 -0.6345 -1.1022 -0.0505 25997TIP3 H134565 1.240 11.727 2.777 -1.3018 -1.9101 2.4097 25997TIP3 H234566 1.139 11.717 2.665 -0.3856 1.0730 1.2220 25998TIP3 OH234567 8.349 11.401 9.587 0.4103 0.1131 0.3445 25998TIP3 H134568 8.275 11.453 9.617 0.1718 0.9854 -1.5972 25998TIP3 H234569 8.310 11.318 9.558 0.2793 0.2636 0.0778 25999TIP3 OH234570 10.275 5.952 4.415 -0.4238 -0.1059 0.7950 25999TIP3 H134571 10.271 5.873 4.470 2.1980 -0.8176 0.1261 25999TIP3 H234572 10.338 6.008 4.460 1.7071 -0.6662 -1.3041 26000TIP3 OH234573 8.186 7.825 2.075 -0.1434 0.1018 -0.4851 26000TIP3 H134574 8.272 7.789 2.099 0.6227 1.8575 -0.4610 26000TIP3 H234575 8.195 7.845 1.982 -1.9891 -3.5607 -1.6621 26001TIP3 OH234576 11.601 1.498 12.823 -0.5707 0.3351 0.0413 26001TIP3 H134577 11.612 1.572 12.762 0.9485 0.7411 0.7568 26001TIP3 H234578 11.682 1.497 12.874 -1.1903 -0.9252 1.0548 26002TIP3 OH234579 -0.005 1.999 3.865 -0.1199 0.0206 -0.2565 26002TIP3 H134580 0.016 2.060 3.794 -2.2234 2.6171 1.1554 26002TIP3 H234581 0.016 2.048 3.945 -1.8585 -1.1042 0.9482 26003TIP3 OH234582 1.154 4.518 12.303 -0.4139 0.1294 0.2571 26003TIP3 H134583 1.195 4.485 12.382 -0.0775 -1.9651 -0.7297 26003TIP3 H234584 1.202 4.477 12.231 -2.0604 0.2736 -0.9968 26004TIP3 OH234585 2.546 7.650 0.885 0.2608 -0.3694 -0.0928 26004TIP3 H134586 2.498 7.718 0.838 0.2282 -1.3064 -1.4832 26004TIP3 H234587 2.478 7.594 0.922 0.2773 0.6837 1.6292 26005TIP3 OH234588 10.714 8.770 10.644 0.4469 -0.2386 0.3470 26005TIP3 H134589 10.706 8.862 10.670 0.7417 -0.4220 1.1288 26005TIP3 H234590 10.700 8.721 10.725 1.5475 -0.8316 0.2074 26006TIP3 OH234591 3.974 9.035 0.191 -0.1572 -0.4008 -0.7183 26006TIP3 H134592 3.964 8.948 0.154 -0.9045 -0.0067 -1.5053 26006TIP3 H234593 3.924 9.033 0.273 -1.4333 -0.3094 -1.4643 26007TIP3 OH234594 2.289 5.242 11.832 -0.7648 -0.2667 0.4238 26007TIP3 H134595 2.210 5.189 11.821 -2.1420 2.0630 -2.3954 26007TIP3 H234596 2.273 5.321 11.780 2.9396 0.9190 0.7391 26008TIP3 OH234597 2.177 0.723 1.111 -0.1103 0.0555 0.2062 26008TIP3 H134598 2.234 0.797 1.088 1.8152 -1.9265 -1.9853 26008TIP3 H234599 2.232 0.667 1.166 -0.4016 -1.2349 -0.7780 26009TIP3 OH234600 8.327 11.710 8.759 -0.2005 -0.3168 0.2934 26009TIP3 H134601 8.409 11.685 8.803 1.0757 2.4971 -0.1918 26009TIP3 H234602 8.342 11.801 8.732 -3.7407 0.5225 0.6802 26010TIP3 OH234603 5.181 0.763 0.677 -0.5416 0.0871 0.2963 26010TIP3 H134604 5.098 0.735 0.638 1.6096 -1.3999 -3.8645 26010TIP3 H234605 5.220 0.682 0.712 -0.3735 0.5704 1.2516 26011TIP3 OH234606 11.276 2.127 9.621 -0.1043 -1.0503 -0.2345 26011TIP3 H134607 11.319 2.166 9.697 -0.2978 -1.9386 0.3476 26011TIP3 H234608 11.241 2.201 9.572 0.2169 -0.4541 0.4249 26012TIP3 OH234609 4.074 5.302 12.359 0.0986 0.2943 0.3051 26012TIP3 H134610 4.018 5.377 12.335 -1.3350 -0.9466 -0.3966 26012TIP3 H234611 4.133 5.292 12.284 -1.1250 -0.5516 -0.5834 26013TIP3 OH234612 4.342 9.141 11.639 -0.4929 0.2681 -0.2216 26013TIP3 H134613 4.248 9.160 11.628 -0.5446 -0.4203 -1.0704 26013TIP3 H234614 4.380 9.225 11.663 -1.1999 0.7588 -0.7509 26014TIP3 OH234615 5.838 4.608 1.765 -0.2670 -0.1356 0.6157 26014TIP3 H134616 5.755 4.562 1.754 0.2932 -1.0814 0.1301 26014TIP3 H234617 5.814 4.700 1.777 -1.3392 -0.2712 -0.3278 26015TIP3 OH234618 7.086 2.127 10.550 -0.2285 0.1420 -1.4171 26015TIP3 H134619 7.103 2.033 10.545 0.2657 0.2368 -1.5401 26015TIP3 H234620 7.143 2.165 10.483 3.4139 1.0265 1.8543 26016TIP3 OH234621 1.631 4.629 1.685 0.2097 -0.1971 0.5049 26016TIP3 H134622 1.688 4.552 1.681 0.9443 0.3792 -0.5019 26016TIP3 H234623 1.542 4.594 1.676 0.6236 -0.8093 -1.8236 26017TIP3 OH234624 11.261 2.219 4.309 -0.1066 0.5563 0.0985 26017TIP3 H134625 11.197 2.239 4.378 0.2081 1.5200 0.1187 26017TIP3 H234626 11.325 2.162 4.352 -1.9750 -2.1513 -0.4299 26018TIP3 OH234627 3.215 4.232 3.841 -0.3860 -0.3700 -0.1568 26018TIP3 H134628 3.233 4.325 3.855 0.4670 -0.4623 -0.5347 26018TIP3 H234629 3.146 4.230 3.775 0.2983 -0.0025 -0.8998 26019TIP3 OH234630 4.108 0.585 10.114 -0.1766 -0.3808 -0.4562 26019TIP3 H134631 4.158 0.515 10.073 -2.0429 -0.8785 -2.0384 26019TIP3 H234632 4.034 0.539 10.155 -1.2707 0.5941 -1.2762 26020TIP3 OH234633 3.927 7.832 12.490 0.2362 -1.2599 -0.1418 26020TIP3 H134634 3.961 7.917 12.520 0.1972 -0.7069 -1.5936 26020TIP3 H234635 3.958 7.770 12.556 0.7949 -0.2122 0.6231 26021TIP3 OH234636 10.388 4.971 0.801 0.2036 0.2783 0.2274 26021TIP3 H134637 10.345 4.887 0.784 -0.1401 0.7091 -1.1945 26021TIP3 H234638 10.331 5.035 0.758 1.3283 1.0571 -0.1333 26022TIP3 OH234639 11.303 2.107 12.898 -0.2722 0.6004 0.5399 26022TIP3 H134640 11.345 2.022 12.911 -1.5583 0.0237 1.0793 26022TIP3 H234641 11.357 2.150 12.832 0.6750 -0.4378 0.6047 26023TIP3 OH234642 5.695 9.886 10.016 0.3081 0.9372 -0.9918 26023TIP3 H134643 5.709 9.970 10.060 1.6466 1.3284 -2.0720 26023TIP3 H234644 5.685 9.909 9.923 0.8566 -0.0954 -1.3291 26024TIP3 OH234645 8.631 8.281 1.823 0.1784 0.1486 0.1029 26024TIP3 H134646 8.536 8.286 1.835 0.2391 1.7498 0.1799 26024TIP3 H234647 8.667 8.292 1.911 0.4364 0.2103 -0.0079 26025TIP3 OH234648 10.406 6.215 3.298 0.0647 -0.0867 -0.0894 26025TIP3 H134649 10.456 6.258 3.228 2.2605 -1.5248 0.4975 26025TIP3 H234650 10.472 6.194 3.365 -1.5100 -1.2532 1.1589 26026TIP3 OH234651 0.155 3.959 11.858 -0.5360 0.1471 -0.2053 26026TIP3 H134652 0.082 3.994 11.806 -1.1717 -2.6567 -1.4057 26026TIP3 H234653 0.156 3.866 11.837 3.1475 -0.0281 0.1095 26027TIP3 OH234654 4.837 6.324 4.676 0.2794 0.0179 -0.3354 26027TIP3 H134655 4.929 6.341 4.653 0.3861 0.5704 0.4365 26027TIP3 H234656 4.843 6.273 4.757 -0.0941 1.6699 0.7699 26028TIP3 OH234657 3.747 4.912 1.044 1.2755 0.4071 0.7414 26028TIP3 H134658 3.726 4.829 1.087 0.1920 -0.2330 -0.9159 26028TIP3 H234659 3.704 4.978 1.098 -1.0229 -0.4749 0.0914 26029TIP3 OH234660 10.226 1.028 3.447 0.2718 -0.3763 0.4784 26029TIP3 H134661 10.290 0.991 3.508 1.1448 -1.5103 -1.0693 26029TIP3 H234662 10.268 1.025 3.362 -1.1867 0.5095 -0.3249 26030TIP3 OH234663 2.155 3.691 8.714 -0.1711 0.5844 -0.5927 26030TIP3 H134664 2.214 3.685 8.789 0.7351 -1.6069 -1.3819 26030TIP3 H234665 2.213 3.708 8.640 -0.7757 0.5116 -1.0892 26031TIP3 OH234666 4.852 11.867 4.206 -0.0191 -0.0415 -0.3689 26031TIP3 H134667 4.916 11.797 4.192 0.4973 0.5069 -0.7510 26031TIP3 H234668 4.840 11.869 4.301 -1.3032 -1.7686 -0.4495 26032TIP3 OH234669 0.938 9.956 9.304 -0.1704 0.4373 0.4309 26032TIP3 H134670 0.999 9.968 9.377 0.4450 -2.1348 0.4330 26032TIP3 H234671 0.856 9.928 9.346 0.0131 -0.4896 0.1744 26033TIP3 OH234672 3.136 11.005 9.339 -0.0967 -0.4664 -0.3585 26033TIP3 H134673 3.049 10.996 9.301 0.0738 -1.5807 -0.5366 26033TIP3 H234674 3.173 10.916 9.334 0.9979 -0.0351 -0.1897 26034TIP3 OH234675 0.166 7.261 1.686 -0.5594 0.3134 0.4971 26034TIP3 H134676 0.122 7.195 1.632 -0.0519 0.4194 -0.0523 26034TIP3 H234677 0.259 7.252 1.664 -0.3680 0.5088 1.1933 26035TIP3 OH234678 3.891 5.005 12.126 0.3637 0.1217 0.3251 26035TIP3 H134679 3.912 4.912 12.120 0.6271 0.1064 1.4190 26035TIP3 H234680 3.867 5.019 12.217 -1.0707 0.8510 -0.1309 26036TIP3 OH234681 7.642 8.046 12.604 0.0304 -0.0985 -0.4872 26036TIP3 H134682 7.552 8.034 12.636 -0.1871 2.6721 0.1593 26036TIP3 H234683 7.632 8.060 12.510 -0.0823 -0.7907 -0.5864 26037TIP3 OH234684 9.166 6.079 11.342 -0.0556 0.4938 -0.4259 26037TIP3 H134685 9.242 6.136 11.352 -0.2081 0.3592 2.3944 26037TIP3 H234686 9.202 5.997 11.309 0.3950 1.5937 -2.9017 26038TIP3 OH234687 2.481 7.167 3.306 0.7123 0.3040 -0.0546 26038TIP3 H134688 2.478 7.260 3.286 -2.4272 -0.2540 -3.0498 26038TIP3 H234689 2.517 7.126 3.228 -1.3800 -1.1830 -0.3338 26039TIP3 OH234690 9.074 11.283 1.407 0.1762 0.0103 0.2412 26039TIP3 H134691 9.129 11.243 1.474 -0.2400 1.1774 1.3270 26039TIP3 H234692 9.135 11.330 1.350 0.7165 -2.3457 -1.2867 26040TIP3 OH234693 6.006 4.987 1.358 0.6321 0.8621 -0.5891 26040TIP3 H134694 5.932 5.014 1.413 1.2539 -0.3265 0.9209 26040TIP3 H234695 6.005 4.891 1.362 0.6063 0.7274 -2.8496 26041TIP3 OH234696 2.244 0.866 10.889 0.4361 -0.8556 -0.3613 26041TIP3 H134697 2.159 0.823 10.882 -0.1329 0.1908 -0.0719 26041TIP3 H234698 2.301 0.801 10.929 0.5998 -2.6652 -3.2633 26042TIP3 OH234699 7.657 5.182 2.465 -0.2081 -0.0580 -0.2579 26042TIP3 H134700 7.677 5.275 2.471 1.4479 -0.3741 -0.4287 26042TIP3 H234701 7.569 5.174 2.502 -0.8699 1.7276 -1.3324 26043TIP3 OH234702 3.052 1.538 1.302 0.4878 0.0648 0.3735 26043TIP3 H134703 3.131 1.510 1.349 0.9053 1.5748 0.6261 26043TIP3 H234704 3.058 1.634 1.300 -0.6672 0.1390 -0.7873 26044TIP3 OH234705 8.348 8.775 9.438 -0.2742 0.1842 -0.5663 26044TIP3 H134706 8.380 8.816 9.518 1.7029 -0.9692 -0.7005 26044TIP3 H234707 8.270 8.826 9.414 0.2242 1.7769 0.9952 26045TIP3 OH234708 8.113 0.603 1.031 -0.1019 -0.4287 -0.5701 26045TIP3 H134709 8.084 0.633 0.945 -1.9439 -1.4132 -0.3455 26045TIP3 H234710 8.037 0.617 1.088 0.8924 -0.3360 0.7833 26046TIP3 OH234711 2.755 2.899 12.724 -0.3574 0.2579 -0.2488 26046TIP3 H134712 2.727 2.980 12.768 -0.7339 0.6231 -1.1329 26046TIP3 H234713 2.787 2.928 12.639 0.3017 -0.4456 -0.2453 26047TIP3 OH234714 4.572 5.661 9.573 0.2096 -0.5756 -0.2004 26047TIP3 H134715 4.515 5.654 9.649 0.1921 0.0739 -0.1494 26047TIP3 H234716 4.644 5.717 9.602 -0.0760 0.1214 -0.8229 26048TIP3 OH234717 9.658 0.566 3.262 -0.4195 -0.0777 -0.7894 26048TIP3 H134718 9.667 0.518 3.180 2.3124 1.1649 -1.3260 26048TIP3 H234719 9.744 0.561 3.303 -0.7941 2.0628 0.4086 26049TIP3 OH234720 6.654 6.581 11.032 -0.1013 0.6824 -0.3813 26049TIP3 H134721 6.616 6.562 10.947 -0.3993 1.1773 -0.3595 26049TIP3 H234722 6.722 6.646 11.015 0.4692 0.1018 -0.3645 26050TIP3 OH234723 6.122 3.435 3.894 0.2699 -0.1004 0.4411 26050TIP3 H134724 6.118 3.467 3.804 -0.0841 0.1137 0.5328 26050TIP3 H234725 6.209 3.459 3.925 -0.0053 0.7989 0.5219 26051TIP3 OH234726 5.343 4.085 9.721 0.3789 0.0700 0.0367 26051TIP3 H134727 5.339 4.174 9.686 1.5962 0.3392 0.5072 26051TIP3 H234728 5.298 4.089 9.805 -1.3790 -0.2626 -0.8597 26052TIP3 OH234729 10.357 4.436 12.181 -0.2521 0.4260 -0.0793 26052TIP3 H134730 10.414 4.472 12.112 -1.6912 1.1052 -0.9574 26052TIP3 H234731 10.417 4.390 12.240 1.1473 0.7197 -1.2173 26053TIP3 OH234732 10.224 8.678 2.907 0.4768 0.0759 -0.1095 26053TIP3 H134733 10.295 8.683 2.970 0.2780 2.6788 0.0500 26053TIP3 H234734 10.263 8.641 2.828 1.9599 1.1347 0.0895 26054TIP3 OH234735 5.180 6.724 9.294 -0.7724 0.0609 0.1418 26054TIP3 H134736 5.142 6.637 9.296 -1.4092 0.3404 0.9663 26054TIP3 H234737 5.197 6.742 9.202 -0.0940 -1.1535 0.0138 26055TIP3 OH234738 9.396 10.081 4.212 -0.2464 0.0835 -0.1658 26055TIP3 H134739 9.347 10.043 4.285 0.5028 -2.8227 -1.0449 26055TIP3 H234740 9.484 10.095 4.247 -0.1797 -0.2505 -0.1994 26056TIP3 OH234741 6.202 3.250 3.103 0.6828 -0.0891 -0.4134 26056TIP3 H134742 6.169 3.253 3.192 1.4573 1.0184 -0.1383 26056TIP3 H234743 6.207 3.157 3.082 2.8947 -0.5079 1.6128 26057TIP3 OH234744 8.902 8.267 10.777 -0.0709 -0.3010 -0.1777 26057TIP3 H134745 8.953 8.188 10.759 2.0400 0.7255 0.9126 26057TIP3 H234746 8.863 8.252 10.863 -0.5530 -0.5660 -0.4392 26058TIP3 OH234747 0.192 9.194 7.939 -0.0212 -0.1118 -0.2475 26058TIP3 H134748 0.146 9.197 7.855 -0.3190 -0.4066 -0.0961 26058TIP3 H234749 0.247 9.273 7.939 0.4301 -0.4087 -0.9763 26059TIP3 OH234750 11.762 7.288 9.936 -0.5007 -0.2503 -0.3409 26059TIP3 H134751 11.828 7.233 9.978 -0.4734 0.5764 0.7535 26059TIP3 H234752 11.794 7.377 9.950 -0.9721 0.0842 -1.3452 26060TIP3 OH234753 3.195 11.136 9.611 -0.4190 -0.3466 0.4383 26060TIP3 H134754 3.169 11.104 9.524 -0.8276 0.0427 0.4089 26060TIP3 H234755 3.267 11.079 9.637 0.2037 0.0072 -0.4756 26061TIP3 OH234756 0.088 4.974 3.541 -0.3714 0.1163 -0.1638 26061TIP3 H134757 0.158 5.032 3.572 -0.8414 0.4097 0.3828 26061TIP3 H234758 0.101 4.968 3.447 0.7297 -0.2891 -0.0097 26062TIP3 OH234759 1.889 3.316 11.606 0.1199 -0.2127 -0.3094 26062TIP3 H134760 1.970 3.270 11.584 -0.0219 -0.1737 -0.9359 26062TIP3 H234761 1.857 3.350 11.522 -1.6359 -1.9671 -0.4376 26063TIP3 OH234762 8.261 11.299 3.289 0.2691 0.3486 0.6271 26063TIP3 H134763 8.222 11.238 3.351 0.4775 -1.4300 -0.8817 26063TIP3 H234764 8.354 11.298 3.308 0.0486 2.0849 2.1109 26064TIP3 OH234765 0.694 3.706 0.197 -0.0643 -0.0101 0.4918 26064TIP3 H134766 0.636 3.713 0.272 -0.2292 -1.8275 0.5788 26064TIP3 H234767 0.642 3.658 0.131 -0.1048 1.9434 -0.9966 26065TIP3 OH234768 4.279 2.132 0.901 0.1119 0.4004 0.1697 26065TIP3 H134769 4.340 2.059 0.912 -0.2403 0.3182 1.8817 26065TIP3 H234770 4.335 2.207 0.881 0.5159 -0.2108 -1.0974 26066TIP3 OH234771 0.617 7.710 11.701 0.0875 -0.3677 0.1560 26066TIP3 H134772 0.656 7.624 11.717 -0.8700 -1.2091 -1.6149 26066TIP3 H234773 0.666 7.745 11.627 -0.6430 -0.1789 -0.2501 26067TIP3 OH234774 9.717 8.320 3.219 0.1008 -0.2006 0.3126 26067TIP3 H134775 9.695 8.227 3.228 0.0571 -0.1038 1.3008 26067TIP3 H234776 9.670 8.348 3.141 1.4357 -1.4026 -0.9834 26068TIP3 OH234777 10.586 11.555 12.048 -0.1393 0.6285 0.3727 26068TIP3 H134778 10.667 11.581 12.092 -0.2821 0.3405 0.8080 26068TIP3 H234779 10.601 11.463 12.024 0.2384 0.9964 -0.8698 26069TIP3 OH234780 11.660 11.515 9.602 -0.0622 -0.8223 -0.2142 26069TIP3 H134781 11.671 11.479 9.514 1.8021 0.5534 -0.6079 26069TIP3 H234782 11.587 11.577 9.594 0.5298 -0.1989 -0.9938 26070TIP3 OH234783 7.501 11.621 1.199 0.0117 0.0795 -0.3476 26070TIP3 H134784 7.415 11.637 1.239 -0.6065 -0.3234 -1.4838 26070TIP3 H234785 7.482 11.569 1.122 1.2174 0.5420 -0.9760 26071TIP3 OH234786 6.455 10.052 1.945 -0.2342 -0.4331 -0.4183 26071TIP3 H134787 6.544 10.029 1.971 -1.1236 -2.9436 0.7195 26071TIP3 H234788 6.450 10.030 1.852 -0.0209 -1.6475 -0.1596 26072TIP3 OH234789 6.860 9.842 3.086 -0.2575 0.0277 0.6899 26072TIP3 H134790 6.802 9.876 3.018 -0.6515 -1.5813 0.1828 26072TIP3 H234791 6.914 9.917 3.111 0.0778 0.6308 -1.5923 26073TIP3 OH234792 8.442 11.410 3.061 -0.6547 -0.3748 0.4705 26073TIP3 H134793 8.365 11.434 3.113 -0.2568 0.9851 0.4700 26073TIP3 H234794 8.513 11.403 3.125 -0.9620 -2.7283 0.6284 26074TIP3 OH234795 10.618 10.463 10.589 0.5486 0.5768 0.6840 26074TIP3 H134796 10.607 10.395 10.522 2.0562 1.9671 -1.0847 26074TIP3 H234797 10.680 10.425 10.652 1.1225 0.1551 -0.1145 26075TIP3 OH234798 3.960 7.987 4.037 0.3922 -0.4648 0.7727 26075TIP3 H134799 3.935 7.907 4.082 0.2284 -0.8862 -0.0530 26075TIP3 H234800 4.020 7.958 3.969 1.8197 0.3373 1.6435 26076TIP3 OH234801 11.149 8.095 3.235 0.0459 0.3811 -0.3054 26076TIP3 H134802 11.219 8.157 3.217 1.1890 -0.8213 -0.1354 26076TIP3 H234803 11.074 8.149 3.261 0.4532 1.7699 -1.8722 26077TIP3 OH234804 9.317 0.845 11.941 0.2831 0.2251 0.5981 26077TIP3 H134805 9.315 0.790 12.019 0.9052 -0.9502 -0.1640 26077TIP3 H234806 9.411 0.855 11.922 0.1539 1.0298 0.3676 26078TIP3 OH234807 9.077 4.696 4.421 0.2462 0.3961 0.2420 26078TIP3 H134808 9.080 4.721 4.514 -0.6077 0.0034 0.3884 26078TIP3 H234809 9.165 4.662 4.403 0.7476 1.4420 0.6141 26079TIP3 OH234810 9.668 8.046 11.641 -0.2566 0.2867 -0.7329 26079TIP3 H134811 9.651 7.977 11.706 -1.3602 1.4076 0.2017 26079TIP3 H234812 9.646 8.006 11.557 0.6094 -0.9898 -0.3873 26080TIP3 OH234813 3.413 4.558 4.734 -0.2668 0.4625 -0.1742 26080TIP3 H134814 3.356 4.626 4.770 1.0258 1.4006 0.1906 26080TIP3 H234815 3.492 4.605 4.707 0.1499 -0.7213 -1.1134 26081TIP3 OH234816 4.523 0.258 10.775 0.6643 -0.3904 0.0458 26081TIP3 H134817 4.549 0.259 10.867 -1.9710 -2.0870 0.9249 26081TIP3 H234818 4.517 0.350 10.751 0.5759 0.1187 1.8601 26082TIP3 OH234819 3.296 9.739 3.715 -0.0031 0.1918 0.2872 26082TIP3 H134820 3.242 9.694 3.650 -0.6628 -0.2932 1.1449 26082TIP3 H234821 3.386 9.714 3.693 -0.3396 -1.4242 0.6106 26083TIP3 OH234822 9.032 3.666 11.773 -0.8302 -0.0938 -0.2321 26083TIP3 H134823 8.996 3.624 11.695 -0.8000 -1.0973 0.2791 26083TIP3 H234824 9.046 3.757 11.747 0.1764 -0.6508 -1.7138 26084TIP3 OH234825 9.977 0.457 8.506 -0.1500 0.3113 0.1004 26084TIP3 H134826 10.062 0.415 8.517 -0.6838 -0.7600 0.2834 26084TIP3 H234827 9.983 0.504 8.423 0.5123 -0.0047 -0.0347 26085TIP3 OH234828 8.222 6.345 11.901 -0.6821 0.6637 0.5027 26085TIP3 H134829 8.181 6.398 11.969 -2.1508 0.8025 -0.4375 26085TIP3 H234830 8.206 6.254 11.928 -2.1527 0.7089 -0.1218 26086TIP3 OH234831 3.312 5.765 0.322 -0.7548 -0.1924 -0.3719 26086TIP3 H134832 3.313 5.772 0.227 -2.4112 -1.2320 -0.4987 26086TIP3 H234833 3.248 5.830 0.351 0.7452 1.0924 0.1641 26087TIP3 OH234834 4.848 2.436 2.222 -0.5367 0.4409 0.5511 26087TIP3 H134835 4.778 2.419 2.159 -0.7270 1.6458 0.4156 26087TIP3 H234836 4.862 2.531 2.218 1.4176 0.1800 0.2672 26088TIP3 OH234837 3.596 0.101 8.930 -0.0423 0.3570 0.3097 26088TIP3 H134838 3.600 0.013 8.893 0.7400 0.2701 0.5718 26088TIP3 H234839 3.666 0.103 8.995 1.0368 1.6792 -0.8242 26089TIP3 OH234840 5.347 0.031 11.749 0.0550 0.2370 -0.1790 26089TIP3 H134841 5.295 -0.044 11.779 -0.0914 0.2716 -0.3427 26089TIP3 H234842 5.294 0.107 11.772 0.2970 0.3025 0.1712 26090TIP3 OH234843 3.716 3.398 8.917 -0.7682 0.2724 -0.1960 26090TIP3 H134844 3.731 3.493 8.918 0.8086 0.0457 0.0280 26090TIP3 H234845 3.804 3.360 8.916 -0.9788 -1.2838 5.6944 26091TIP3 OH234846 1.523 10.663 12.113 0.2522 -0.5119 -0.1220 26091TIP3 H134847 1.502 10.737 12.169 1.4915 -0.6992 0.6140 26091TIP3 H234848 1.557 10.702 12.033 -0.7747 -0.2682 -0.4614 26092TIP3 OH234849 7.661 8.634 8.340 -0.4089 0.4429 -0.0761 26092TIP3 H134850 7.596 8.689 8.296 1.2312 1.0900 -1.8073 26092TIP3 H234851 7.705 8.587 8.270 -0.6926 -1.9619 1.2562 26093TIP3 OH234852 9.165 11.500 3.554 0.2504 0.0359 0.4751 26093TIP3 H134853 9.109 11.536 3.485 -0.0391 0.6443 1.0177 26093TIP3 H234854 9.201 11.420 3.516 -1.6864 -0.8774 0.4273 26094TIP3 OH234855 2.220 1.184 1.801 -0.4869 -0.1198 0.1036 26094TIP3 H134856 2.158 1.112 1.789 -0.2207 -0.3765 0.2657 26094TIP3 H234857 2.299 1.156 1.754 -0.8501 0.6801 -1.0380 26095TIP3 OH234858 3.484 0.947 11.477 -0.3344 -0.2288 0.2272 26095TIP3 H134859 3.547 1.015 11.451 1.8923 -1.8939 0.9165 26095TIP3 H234860 3.416 0.950 11.410 0.7400 1.3563 -0.8576 26096TIP3 OH234861 1.452 9.089 9.000 0.1021 -0.6336 -0.2986 26096TIP3 H134862 1.472 9.087 9.093 1.0070 0.5385 -0.4437 26096TIP3 H234863 1.372 9.141 8.993 2.1658 2.8988 -0.4155 26097TIP3 OH234864 0.384 3.515 1.193 -0.1177 1.1878 0.2491 26097TIP3 H134865 0.383 3.437 1.248 -1.6169 1.2157 0.2837 26097TIP3 H234866 0.419 3.584 1.250 1.2491 0.5658 0.2068 26098TIP3 OH234867 6.067 6.877 2.002 -0.0958 0.5936 0.1425 26098TIP3 H134868 6.002 6.845 2.064 -0.4093 -1.2956 -1.0847 26098TIP3 H234869 6.067 6.813 1.932 1.5612 1.6999 -0.9455 26099TIP3 OH234870 9.415 7.175 10.484 0.2824 -0.5829 0.2044 26099TIP3 H134871 9.339 7.210 10.530 -0.2530 -1.8644 0.3508 26099TIP3 H234872 9.378 7.137 10.404 1.0919 0.8828 -0.8957 26100TIP3 OH234873 4.845 11.619 10.720 0.2252 0.0277 0.0556 26100TIP3 H134874 4.777 11.559 10.750 -1.0576 1.8131 0.9041 26100TIP3 H234875 4.927 11.570 10.729 -0.6928 -1.3160 1.3966 26101TIP3 OH234876 5.267 1.150 0.985 0.0112 0.1261 -0.0671 26101TIP3 H134877 5.269 1.096 1.064 -2.6311 1.2637 0.8609 26101TIP3 H234878 5.334 1.217 1.000 0.5208 -0.4992 0.5347 26102TIP3 OH234879 7.199 0.510 8.767 0.3572 -0.5255 0.5459 26102TIP3 H134880 7.211 0.486 8.859 -0.2293 -1.4257 0.4022 26102TIP3 H234881 7.268 0.463 8.720 -0.9011 -2.1435 0.2431 26103TIP3 OH234882 5.381 10.426 2.090 0.0730 0.1535 0.1259 26103TIP3 H134883 5.399 10.463 2.176 0.2019 -0.1001 0.2084 26103TIP3 H234884 5.446 10.465 2.032 -0.2077 0.5614 0.0797 26104TIP3 OH234885 9.929 5.095 1.034 0.2193 0.0327 0.2428 26104TIP3 H134886 9.905 5.054 0.951 1.0848 0.7273 -0.3690 26104TIP3 H234887 10.021 5.069 1.048 1.1696 2.5727 -0.7276 26105TIP3 OH234888 7.039 2.653 10.176 0.4010 0.1448 0.5274 26105TIP3 H134889 7.033 2.559 10.191 -0.2040 0.0146 -0.4050 26105TIP3 H234890 7.131 2.669 10.156 0.7114 -0.0686 1.7452 26106TIP3 OH234891 9.303 4.264 9.636 0.2842 -0.1922 -0.0380 26106TIP3 H134892 9.374 4.202 9.650 -0.3899 -1.3427 -1.5023 26106TIP3 H234893 9.347 4.344 9.607 0.9818 -1.1730 -1.8419 26107TIP3 OH234894 8.423 3.747 10.055 -0.3950 0.1617 0.0676 26107TIP3 H134895 8.493 3.812 10.064 -1.1432 0.8421 1.1905 26107TIP3 H234896 8.417 3.732 9.960 0.3578 1.1008 -0.1486 26108TIP3 OH234897 9.523 3.057 11.136 -0.3999 0.3838 0.1779 26108TIP3 H134898 9.449 3.045 11.197 -0.7086 -1.4052 -0.4745 26108TIP3 H234899 9.497 3.131 11.081 -0.8762 0.9470 1.1319 26109TIP3 OH234900 0.704 0.625 8.474 0.3425 0.4035 0.4119 26109TIP3 H134901 0.645 0.556 8.442 -0.3676 0.5045 1.4680 26109TIP3 H234902 0.788 0.581 8.485 0.9304 0.5889 -2.5388 26110TIP3 OH234903 3.962 1.678 0.842 -0.3870 0.2346 -0.0918 26110TIP3 H134904 3.905 1.661 0.917 0.7184 0.9883 0.9783 26110TIP3 H234905 4.031 1.611 0.849 -0.8090 -0.3062 -1.0218 26111TIP3 OH234906 9.055 6.629 9.258 0.0808 0.0307 -0.1013 26111TIP3 H134907 9.135 6.596 9.300 -0.1424 -0.1708 0.1690 26111TIP3 H234908 9.073 6.722 9.244 1.1425 -0.3985 -1.8761 26112TIP3 OH234909 11.850 5.174 3.750 -0.3730 0.0846 0.0811 26112TIP3 H134910 11.851 5.107 3.819 -0.8870 1.1212 1.1235 26112TIP3 H234911 11.904 5.136 3.680 -0.6902 -1.4383 0.6127 26113TIP3 OH234912 0.261 6.106 9.379 0.0154 0.5331 0.4440 26113TIP3 H134913 0.334 6.067 9.427 -1.5017 -1.5558 1.1693 26113TIP3 H234914 0.238 6.041 9.312 0.0678 2.0389 -1.1166 26114TIP3 OH234915 7.533 9.989 2.092 -0.0980 -0.2344 0.4169 26114TIP3 H134916 7.567 9.938 2.165 1.1847 -1.3157 -0.8909 26114TIP3 H234917 7.567 9.946 2.014 -0.6838 1.4250 -0.8147 26115TIP3 OH234918 7.889 7.235 12.817 -0.2615 -0.1209 0.9952 26115TIP3 H134919 7.836 7.261 12.892 -1.2098 -1.7450 0.9453 26115TIP3 H234920 7.831 7.243 12.742 0.1002 -0.2587 0.6937 26116TIP3 OH234921 5.172 0.825 3.125 0.5284 0.3275 -0.3811 26116TIP3 H134922 5.218 0.829 3.041 0.0604 1.9450 -0.5991 26116TIP3 H234923 5.222 0.885 3.182 -0.8497 1.5491 -0.4089 26117TIP3 OH234924 7.572 8.273 3.255 -0.0882 0.2523 0.6686 26117TIP3 H134925 7.593 8.182 3.237 -2.4210 -0.0407 -0.9955 26117TIP3 H234926 7.619 8.323 3.188 -0.4622 0.0590 0.2542 26118TIP3 OH234927 2.058 5.513 10.335 0.3527 -0.1372 -0.2492 26118TIP3 H134928 2.135 5.568 10.324 0.0159 0.2022 -0.9458 26118TIP3 H234929 1.987 5.561 10.292 -0.1998 -0.5567 0.1741 26119TIP3 OH234930 8.539 3.389 10.285 0.5188 0.2764 0.1476 26119TIP3 H134931 8.511 3.299 10.304 0.6940 0.6288 2.3779 26119TIP3 H234932 8.575 3.385 10.196 -1.1778 -1.4338 -0.5392 26120TIP3 OH234933 7.131 0.288 3.593 -0.0527 -0.4472 0.1248 26120TIP3 H134934 7.163 0.378 3.594 -1.8491 0.2270 0.3317 26120TIP3 H234935 7.099 0.273 3.681 1.8356 -1.9593 0.6343 26121TIP3 OH234936 7.478 1.494 0.287 -0.4701 -0.5992 -0.8244 26121TIP3 H134937 7.514 1.424 0.233 1.5312 -0.3821 0.1650 26121TIP3 H234938 7.452 1.451 0.368 -2.4430 -0.7303 -1.4652 26122TIP3 OH234939 9.555 8.201 1.483 0.1788 -0.0924 0.0202 26122TIP3 H134940 9.639 8.223 1.522 0.6809 -1.2984 -0.3302 26122TIP3 H234941 9.490 8.228 1.548 0.8730 0.1163 0.6364 26123TIP3 OH234942 11.759 0.472 4.620 -0.4595 0.0783 0.1307 26123TIP3 H134943 11.753 0.566 4.600 1.1852 0.7669 2.4769 26123TIP3 H234944 11.715 0.462 4.704 0.8786 -0.9220 0.7464 26124TIP3 OH234945 11.388 0.881 1.932 0.2000 -0.0970 -0.2371 26124TIP3 H134946 11.295 0.904 1.941 0.1796 -0.4559 0.5916 26124TIP3 H234947 11.427 0.955 1.886 -0.2685 0.6037 0.4778 26125TIP3 OH234948 0.745 9.790 3.047 0.3051 -0.0926 -0.3101 26125TIP3 H134949 0.832 9.751 3.038 -0.4515 -2.3497 1.2685 26125TIP3 H234950 0.741 9.818 3.138 -0.8097 -0.5313 -0.2121 26126TIP3 OH234951 9.120 8.079 9.789 -0.7860 -0.3862 0.1484 26126TIP3 H134952 9.159 8.160 9.757 -1.6014 0.3249 0.8893 26126TIP3 H234953 9.193 8.018 9.798 -0.2050 0.1784 -0.6864 26127TIP3 OH234954 7.154 3.754 11.819 -0.1310 -0.0695 0.1193 26127TIP3 H134955 7.076 3.705 11.845 0.0471 0.2400 1.2845 26127TIP3 H234956 7.124 3.809 11.746 0.0888 -3.1732 -2.5969 26128TIP3 OH234957 7.474 4.015 12.606 0.3359 -0.1974 -0.0274 26128TIP3 H134958 7.553 4.070 12.604 0.3175 -0.1667 -2.1523 26128TIP3 H234959 7.402 4.078 12.614 0.4439 -0.1181 0.3511 26129TIP3 OH234960 7.299 6.171 4.086 -0.4822 0.0538 -0.5295 26129TIP3 H134961 7.250 6.090 4.099 -2.0648 1.0016 -0.4186 26129TIP3 H234962 7.245 6.239 4.124 1.2306 1.0931 0.1752 26130TIP3 OH234963 8.167 5.084 8.914 -0.0524 0.7777 0.5147 26130TIP3 H134964 8.103 5.139 8.870 -1.1088 0.2173 1.3045 26130TIP3 H234965 8.166 5.002 8.865 -0.5210 0.4989 0.9734 26131TIP3 OH234966 3.158 3.519 11.465 -0.0264 0.8049 0.2383 26131TIP3 H134967 3.092 3.451 11.451 0.7368 -0.0342 0.6129 26131TIP3 H234968 3.204 3.492 11.545 1.0708 1.1281 -0.2679 26132TIP3 OH234969 1.697 11.888 12.616 0.1885 -0.1181 0.1671 26132TIP3 H134970 1.734 11.944 12.548 -1.5178 1.7474 0.6688 26132TIP3 H234971 1.606 11.875 12.590 -0.2277 -0.2078 1.5900 26133TIP3 OH234972 0.601 1.579 10.759 0.0085 -0.3267 -0.0068 26133TIP3 H134973 0.654 1.641 10.810 3.1315 -2.2501 -0.6475 26133TIP3 H234974 0.575 1.628 10.681 -0.3418 1.0591 0.9245 26134TIP3 OH234975 11.413 7.626 2.821 0.3860 -0.7820 0.3505 26134TIP3 H134976 11.437 7.697 2.763 -1.3961 -1.7793 -1.7480 26134TIP3 H234977 11.352 7.666 2.883 -0.1850 -0.3427 -0.4745 26135TIP3 OH234978 9.417 10.268 0.936 0.3289 0.3966 0.0620 26135TIP3 H134979 9.398 10.240 0.847 -0.4768 0.4520 0.2107 26135TIP3 H234980 9.378 10.201 0.992 -3.0926 2.4717 0.4668 26136TIP3 OH234981 0.345 4.067 9.763 0.1564 0.1483 0.4905 26136TIP3 H134982 0.430 4.025 9.754 0.5123 0.5654 1.7464 26136TIP3 H234983 0.365 4.160 9.776 -0.5455 0.4368 -0.3213 26137TIP3 OH234984 6.012 6.338 9.861 0.4573 -0.5972 0.2104 26137TIP3 H134985 6.025 6.335 9.767 1.5350 -1.1085 0.3641 26137TIP3 H234986 6.003 6.431 9.881 -0.8430 -0.5360 -0.5067 26138TIP3 OH234987 5.772 0.705 10.554 0.1658 0.0011 -0.3194 26138TIP3 H134988 5.716 0.776 10.585 -0.2867 -0.4723 -0.0155 26138TIP3 H234989 5.803 0.663 10.634 0.7160 0.0742 -0.4929 26139TIP3 OH234990 9.179 9.161 4.540 0.1110 -0.2287 0.9816 26139TIP3 H134991 9.164 9.100 4.468 -0.9514 0.3050 0.7433 26139TIP3 H234992 9.264 9.200 4.520 -0.2455 0.0364 -0.0803 26140TIP3 OH234993 10.266 0.385 11.933 0.3716 -0.3220 1.0120 26140TIP3 H134994 10.323 0.321 11.977 0.3101 -0.4198 0.9508 26140TIP3 H234995 10.258 0.351 11.844 1.4643 0.5006 0.5765 26141TIP3 OH234996 6.749 7.387 9.512 0.3380 -0.2897 0.1466 26141TIP3 H134997 6.796 7.321 9.462 0.6636 0.3727 -0.4328 26141TIP3 H234998 6.691 7.337 9.569 -0.3719 -1.0583 -1.2105 26142TIP3 OH234999 7.941 9.105 4.679 -0.3264 -0.3545 -0.2401 26142TIP3 H135000 7.941 9.192 4.639 -0.5152 -0.5809 -0.7406 26142TIP3 H235001 7.978 9.048 4.612 1.7754 -0.3408 0.8204 26143TIP3 OH235002 6.903 2.935 12.925 0.0740 0.1590 -0.6588 26143TIP3 H135003 6.857 2.885 12.858 1.1661 0.5041 -1.7034 26143TIP3 H235004 6.908 3.024 12.890 0.0727 0.5049 0.1916 26144TIP3 OH235005 6.150 1.766 11.099 -0.0478 -0.1378 -0.3548 26144TIP3 H135006 6.115 1.853 11.080 1.3225 0.0712 -2.3038 26144TIP3 H235007 6.239 1.783 11.130 -0.5819 -0.7714 1.6354 26145TIP3 OH235008 10.362 1.512 0.892 0.0449 -0.8168 -0.3979 26145TIP3 H135009 10.283 1.510 0.946 -0.0779 -0.4797 -0.5597 26145TIP3 H235010 10.369 1.604 0.864 -0.2112 -1.1017 -1.4269 26146TIP3 OH235011 11.383 7.054 8.733 0.4203 0.0922 0.4094 26146TIP3 H135012 11.471 7.032 8.765 0.3247 -2.3420 -0.7658 26146TIP3 H235013 11.394 7.064 8.638 -0.7572 -1.6959 0.0410 26147TIP3 OH235014 10.104 8.761 1.349 0.5962 0.4663 0.3625 26147TIP3 H135015 10.072 8.784 1.436 -0.8797 -2.7481 0.8148 26147TIP3 H235016 10.187 8.716 1.365 1.1455 1.3028 -0.0697 26148TIP3 OH235017 6.032 5.105 12.926 -0.7819 0.2958 0.3815 26148TIP3 H135018 6.047 5.132 12.836 -0.8594 -0.3713 0.1630 26148TIP3 H235019 6.082 5.168 12.979 1.2656 -0.7128 -0.2494 26149TIP3 OH235020 8.498 8.700 0.773 0.0074 0.3271 0.2879 26149TIP3 H135021 8.444 8.750 0.712 1.5353 1.4003 -0.2448 26149TIP3 H235022 8.541 8.634 0.719 0.6445 0.6691 0.3737 26150TIP3 OH235023 3.285 5.236 0.506 0.5134 -0.2095 -0.1730 26150TIP3 H135024 3.368 5.250 0.552 1.5595 -0.1560 -1.9751 26150TIP3 H235025 3.234 5.315 0.524 0.1047 -0.9539 2.3354 26151TIP3 OH235026 11.738 8.590 10.767 0.1718 -0.5014 -0.2195 26151TIP3 H135027 11.673 8.548 10.823 -1.9591 2.4773 -0.1999 26151TIP3 H235028 11.689 8.619 10.690 0.6913 3.9543 0.8480 26152TIP3 OH235029 10.063 3.383 9.105 -0.0165 0.0906 0.0207 26152TIP3 H135030 10.027 3.446 9.167 -0.1414 0.0913 -0.0521 26152TIP3 H235031 10.152 3.413 9.088 -0.2860 0.6245 -0.5187 26153TIP3 OH235032 7.221 11.472 12.290 0.3351 -0.4604 -0.3121 26153TIP3 H135033 7.214 11.558 12.331 0.3401 -0.8299 0.4889 26153TIP3 H235034 7.315 11.455 12.284 0.3459 -0.2589 -0.8193 26154TIP3 OH235035 11.268 2.800 8.453 0.2314 -0.6513 -0.3152 26154TIP3 H135036 11.228 2.732 8.508 -0.1635 -0.0821 0.1121 26154TIP3 H235037 11.232 2.785 8.366 -0.3842 -0.5672 -0.0780 26155TIP3 OH235038 4.400 7.447 1.423 0.4854 0.2087 -0.1220 26155TIP3 H135039 4.454 7.375 1.458 0.4842 0.5968 0.6903 26155TIP3 H235040 4.372 7.416 1.337 -0.8276 -1.4510 0.8391 26156TIP3 OH235041 5.111 11.100 10.020 0.3611 0.4322 0.1375 26156TIP3 H135042 5.066 11.045 10.083 1.5333 -1.9530 -0.9523 26156TIP3 H235043 5.042 11.153 9.980 -0.5890 0.9413 2.3306 26157TIP3 OH235044 6.865 6.916 0.330 0.2523 0.0410 -0.0350 26157TIP3 H135045 6.772 6.918 0.352 0.6197 1.0862 1.6388 26157TIP3 H235046 6.873 6.847 0.265 -1.2498 -2.2510 2.0085 26158TIP3 OH235047 10.992 10.026 0.969 -0.6207 0.3044 0.3895 26158TIP3 H135048 10.989 10.119 0.945 1.0190 0.2963 0.0508 26158TIP3 H235049 11.002 9.980 0.886 -0.6780 -0.1322 0.6210 26159TIP3 OH235050 5.489 5.495 1.639 0.4109 -0.5058 0.2706 26159TIP3 H135051 5.543 5.475 1.716 -0.0479 -5.0701 -0.2988 26159TIP3 H235052 5.534 5.451 1.566 -0.4146 1.6765 -1.6661 26160TIP3 OH235053 10.811 8.985 8.898 -0.0591 0.5362 -0.3976 26160TIP3 H135054 10.898 9.011 8.869 0.7873 -0.4947 1.0782 26160TIP3 H235055 10.776 9.063 8.941 -0.1499 1.1509 -1.5454 26161TIP3 OH235056 5.077 9.327 1.724 -0.1224 -0.4709 -0.1581 26161TIP3 H135057 5.148 9.298 1.667 0.5674 0.7422 0.0601 26161TIP3 H235058 5.102 9.297 1.812 0.1432 -0.0352 -0.0795 26162TIP3 OH235059 5.236 10.798 11.826 0.1179 -0.7940 -0.0032 26162TIP3 H135060 5.239 10.869 11.890 -1.1938 -0.7097 0.0018 26162TIP3 H235061 5.324 10.761 11.826 0.8395 0.8320 0.0005 26163TIP3 OH235062 9.375 11.677 11.774 -0.1643 -0.1968 -0.0751 26163TIP3 H135063 9.448 11.734 11.795 0.2151 -0.0178 -1.7274 26163TIP3 H235064 9.303 11.736 11.751 -0.2205 -0.3773 -0.3705 26164TIP3 OH235065 5.424 2.745 4.627 -0.7288 -0.8854 0.5359 26164TIP3 H135066 5.446 2.814 4.565 -0.2330 -2.4138 -1.0719 26164TIP3 H235067 5.356 2.694 4.583 0.5605 -2.7844 0.6133 26165TIP3 OH235068 1.566 3.909 11.356 0.9590 0.0838 -0.5411 26165TIP3 H135069 1.594 3.958 11.279 -2.9569 0.3580 -2.0155 26165TIP3 H235070 1.547 3.821 11.323 -0.7889 0.2028 0.0545 26166TIP3 OH235071 8.669 10.231 8.699 -0.3338 -0.6157 -0.3423 26166TIP3 H135072 8.632 10.274 8.622 -3.4299 -1.2738 0.6667 26166TIP3 H235073 8.672 10.299 8.766 0.2168 -0.5963 -0.3811 26167TIP3 OH235074 10.876 1.069 2.458 0.2196 -0.4055 -0.5530 26167TIP3 H135075 10.904 1.126 2.386 2.5128 1.1574 1.4302 26167TIP3 H235076 10.947 1.006 2.468 0.9587 0.6716 1.5623 26168TIP3 OH235077 7.109 5.811 0.640 -0.1563 -0.5811 -0.2470 26168TIP3 H135078 7.028 5.781 0.681 0.2210 -0.5311 0.5655 26168TIP3 H235079 7.143 5.878 0.700 -0.5332 0.8624 -1.5709 26169TIP3 OH235080 10.509 1.881 10.693 0.0386 -0.5072 -0.1988 26169TIP3 H135081 10.498 1.832 10.774 2.7505 -0.8192 0.0864 26169TIP3 H235082 10.511 1.814 10.625 -0.2277 -0.4245 -0.2896 26170TIP3 OH235083 9.293 3.378 1.409 0.7301 -0.1811 0.5768 26170TIP3 H135084 9.352 3.446 1.376 1.9646 -1.4792 0.0055 26170TIP3 H235085 9.271 3.326 1.331 0.4747 -0.9176 1.1330 26171TIP3 OH235086 10.474 9.725 0.208 0.7061 0.2452 0.7141 26171TIP3 H135087 10.508 9.635 0.218 0.3225 -0.1364 -1.0024 26171TIP3 H235088 10.390 9.724 0.253 0.5313 -0.3848 0.3948 26172TIP3 OH235089 9.876 1.741 4.105 0.1946 -0.2846 -0.8389 26172TIP3 H135090 9.820 1.671 4.071 -0.6777 0.5016 -1.0823 26172TIP3 H235091 9.945 1.751 4.040 1.6657 -2.4151 0.2709 26173TIP3 OH235092 5.243 11.314 4.434 -0.3263 0.3284 0.3716 26173TIP3 H135093 5.150 11.329 4.421 0.1404 1.3059 -2.7080 26173TIP3 H235094 5.274 11.393 4.479 -0.7233 0.7928 -0.1608 26174TIP3 OH235095 9.574 2.519 3.604 -0.1527 0.2904 0.6935 26174TIP3 H135096 9.541 2.440 3.560 1.1473 0.5956 -0.9419 26174TIP3 H235097 9.561 2.502 3.697 2.8931 -3.2665 0.6832 26175TIP3 OH235098 5.759 3.603 1.702 -0.1044 -0.3303 0.2478 26175TIP3 H135099 5.745 3.588 1.795 -0.4548 -0.9535 0.0941 26175TIP3 H235100 5.706 3.680 1.682 0.0859 -0.1070 0.5898 26176TIP3 OH235101 7.038 11.709 11.966 -0.4612 -0.3319 0.3125 26176TIP3 H135102 6.972 11.684 11.901 0.0093 1.7906 -1.0820 26176TIP3 H235103 7.016 11.799 11.989 2.6496 1.0063 -1.2826 26177TIP3 OH235104 3.299 5.537 3.593 0.0874 0.8772 -0.2458 26177TIP3 H135105 3.388 5.563 3.617 0.5955 -0.3621 -0.7118 26177TIP3 H235106 3.265 5.611 3.543 0.4819 1.7765 0.7825 26178TIP3 OH235107 9.064 5.002 2.568 -0.3207 -0.1140 0.3555 26178TIP3 H135108 9.150 4.991 2.529 -0.3494 -0.5105 0.4038 26178TIP3 H235109 9.017 5.060 2.508 0.5582 1.5594 1.2024 26179TIP3 OH235110 0.141 10.185 10.927 0.5288 0.4819 -0.1674 26179TIP3 H135111 0.161 10.116 10.990 -1.2988 1.3276 1.4265 26179TIP3 H235112 0.212 10.247 10.936 0.1820 0.6977 1.2610 26180TIP3 OH235113 4.026 0.729 7.999 0.3879 -0.3391 -0.1058 26180TIP3 H135114 4.040 0.811 7.952 1.0228 -0.6216 -0.4236 26180TIP3 H235115 4.090 0.669 7.961 0.2528 -0.8441 0.4580 26181TIP3 OH235116 8.743 2.098 2.653 0.5054 -0.0138 -0.4599 26181TIP3 H135117 8.676 2.056 2.706 1.4154 0.0509 0.7738 26181TIP3 H235118 8.697 2.125 2.573 -1.0522 0.5051 0.5697 26182TIP3 OH235119 8.579 4.093 2.848 0.0215 0.1337 0.1877 26182TIP3 H135120 8.612 4.102 2.937 2.1428 0.5972 -0.5772 26182TIP3 H235121 8.652 4.053 2.800 -1.4454 -1.0532 -1.1239 26183TIP3 OH235122 0.466 0.601 1.857 -0.3192 -0.0564 -0.1820 26183TIP3 H135123 0.390 0.603 1.915 0.6663 1.4248 1.1281 26183TIP3 H235124 0.433 0.638 1.774 -0.6907 2.2512 0.9035 26184TIP3 OH235125 3.596 8.322 3.910 0.9670 0.4494 -0.3666 26184TIP3 H135126 3.593 8.411 3.945 -1.4485 1.4185 -2.6562 26184TIP3 H235127 3.532 8.323 3.838 1.2682 -2.9973 -0.8368 26185TIP3 OH235128 9.910 4.650 0.488 -0.0319 0.2692 -0.9711 26185TIP3 H135129 9.840 4.705 0.522 0.0082 -0.6752 0.7335 26185TIP3 H235130 9.967 4.711 0.440 0.4274 1.8993 1.4651 26186TIP3 OH235131 8.247 0.381 1.218 0.0850 -0.0589 -0.1003 26186TIP3 H135132 8.337 0.392 1.186 0.3323 1.8438 1.1009 26186TIP3 H235133 8.254 0.314 1.286 0.8634 0.9290 0.8390 26187TIP3 OH235134 2.233 9.882 1.699 -0.1020 -0.2820 0.7136 26187TIP3 H135135 2.172 9.825 1.745 -0.8022 -1.2173 -1.2634 26187TIP3 H235136 2.178 9.945 1.652 0.4259 -0.8668 -0.7511 26188TIP3 OH235137 3.412 8.293 0.811 -0.0428 0.4587 -0.2313 26188TIP3 H135138 3.333 8.337 0.780 -1.2254 -1.2757 0.2257 26188TIP3 H235139 3.476 8.364 0.821 -1.6048 1.9420 -0.3563 26189TIP3 OH235140 10.554 9.450 1.374 0.7082 -0.2762 0.1623 26189TIP3 H135141 10.557 9.356 1.393 2.6004 -0.2793 0.0772 26189TIP3 H235142 10.553 9.455 1.279 0.2348 -0.2020 0.1687 26190TIP3 OH235143 10.995 4.316 2.819 0.1171 0.1961 0.0405 26190TIP3 H135144 10.954 4.236 2.851 -0.9831 0.5145 -0.5563 26190TIP3 H235145 10.947 4.339 2.740 1.2044 0.7919 -0.4790 26191TIP3 OH235146 9.018 9.859 9.002 -0.2658 0.2637 -0.3619 26191TIP3 H135147 8.991 9.928 8.942 -1.0359 0.6946 0.4440 26191TIP3 H235148 8.954 9.863 9.074 0.0298 -0.8885 0.0005 26192TIP3 OH235149 4.847 5.882 10.682 -0.0509 0.0827 -1.0534 26192TIP3 H135150 4.866 5.886 10.588 -0.2891 1.4451 -1.0708 26192TIP3 H235151 4.767 5.934 10.692 -1.4011 -1.9865 -0.4033 26193TIP3 OH235152 7.183 6.309 0.245 0.7416 -0.5795 0.0862 26193TIP3 H135153 7.226 6.242 0.192 -0.0364 -0.8084 -0.2737 26193TIP3 H235154 7.193 6.280 0.335 2.1548 -0.1437 0.0850 26194TIP3 OH235155 3.471 2.952 4.995 0.5900 0.2917 -0.1005 26194TIP3 H135156 3.475 2.856 4.996 -1.2687 0.1822 0.6910 26194TIP3 H235157 3.536 2.979 5.059 -0.0574 -0.5312 0.9412 26195TIP3 OH235158 0.756 5.460 10.445 0.2234 -0.4408 0.4609 26195TIP3 H135159 0.728 5.423 10.529 -0.3846 -2.4351 -0.5421 26195TIP3 H235160 0.851 5.465 10.451 0.1338 0.0629 1.5086 26196TIP3 OH235161 6.034 9.226 2.226 -0.5919 0.6711 -0.0750 26196TIP3 H135162 6.079 9.296 2.274 -0.4561 -0.0708 0.9244 26196TIP3 H235163 6.090 9.207 2.151 -0.0804 0.9015 0.2460 26197TIP3 OH235164 7.722 11.336 1.774 0.6913 -0.2288 -0.0378 26197TIP3 H135165 7.692 11.252 1.737 1.6861 -1.3208 1.5185 26197TIP3 H235166 7.818 11.329 1.774 0.9652 2.0630 -2.3693 26198TIP3 OH235167 3.637 0.209 1.574 -0.2725 -0.0065 -0.2736 26198TIP3 H135168 3.637 0.117 1.598 1.1770 -0.6920 -2.6137 26198TIP3 H235169 3.726 0.226 1.542 -0.6139 2.1173 -0.2691 26199TIP3 OH235170 1.823 8.186 3.640 0.3472 0.2098 -0.1079 26199TIP3 H135171 1.844 8.121 3.574 -0.3764 -0.5809 0.4172 26199TIP3 H235172 1.728 8.179 3.652 0.6873 -1.2878 2.6094 26200TIP3 OH235173 0.882 2.293 8.502 -0.0727 -0.3036 -0.6258 26200TIP3 H135174 0.937 2.336 8.437 -0.9028 -0.2587 -1.3134 26200TIP3 H235175 0.871 2.358 8.571 -0.1210 0.0700 -0.9812 26201TIP3 OH235176 3.564 5.815 12.222 -0.1070 0.0707 0.4122 26201TIP3 H135177 3.638 5.876 12.218 -0.3530 0.3655 0.4018 26201TIP3 H235178 3.487 5.869 12.211 -0.3582 -0.1667 0.9434 26202TIP3 OH235179 0.149 9.554 9.786 -0.3679 -0.6028 -0.3506 26202TIP3 H135180 0.105 9.639 9.793 -0.0128 -0.4756 0.5117 26202TIP3 H235181 0.135 9.513 9.871 1.4868 -0.3961 0.0861 26203TIP3 OH235182 1.506 5.440 2.024 0.4915 0.6477 -0.3720 26203TIP3 H135183 1.453 5.450 1.945 -1.0462 2.1011 0.7503 26203TIP3 H235184 1.555 5.359 2.010 -3.0911 -1.6798 -0.9536 26204TIP3 OH235185 6.583 1.857 1.319 0.7343 0.1983 0.3651 26204TIP3 H135186 6.548 1.880 1.404 2.3344 -0.8372 1.3668 26204TIP3 H235187 6.535 1.912 1.257 0.2810 1.7761 2.0234 26205TIP3 OH235188 6.674 9.858 11.843 0.2582 0.5262 -0.2052 26205TIP3 H135189 6.617 9.935 11.855 0.7637 0.7448 0.8620 26205TIP3 H235190 6.704 9.836 11.931 0.3244 -0.7560 -0.5330 26206TIP3 OH235191 4.905 6.039 1.574 0.1867 -0.1078 0.7830 26206TIP3 H135192 4.886 6.015 1.483 2.2280 0.6910 0.0848 26206TIP3 H235193 4.832 6.095 1.600 1.5694 3.3706 -1.9313 26207TIP3 OH235194 7.437 7.796 4.753 0.1704 0.4655 0.0858 26207TIP3 H135195 7.410 7.888 4.760 0.1382 0.5085 -0.5479 26207TIP3 H235196 7.375 7.749 4.808 0.7059 0.9151 1.1021 26208TIP3 OH235197 10.790 5.460 9.555 0.3557 -0.2204 0.2504 26208TIP3 H135198 10.740 5.541 9.568 0.4122 -0.0573 -0.4994 26208TIP3 H235199 10.724 5.391 9.550 0.3550 -0.4217 2.1251 26209TIP3 OH235200 7.044 0.834 12.287 0.0136 -0.4152 -0.8593 26209TIP3 H135201 7.027 0.907 12.228 1.2814 -1.9060 -3.2088 26209TIP3 H235202 7.120 0.789 12.250 -1.0765 -3.2977 0.0880 26210TIP3 OH235203 0.840 5.432 11.640 -0.3774 -0.3229 1.1318 26210TIP3 H135204 0.873 5.482 11.566 -1.0547 0.9416 1.6466 26210TIP3 H235205 0.909 5.439 11.706 -1.2160 1.5541 1.8772 26211TIP3 OH235206 2.097 9.437 1.183 -0.1036 0.3156 0.0753 26211TIP3 H135207 2.052 9.354 1.169 -0.9871 0.4713 1.6958 26211TIP3 H235208 2.120 9.436 1.276 -0.3517 1.9743 0.1864 26212TIP3 OH235209 6.243 11.233 2.261 -0.3234 -0.2564 -0.1558 26212TIP3 H135210 6.207 11.316 2.230 1.1444 0.2995 -0.4589 26212TIP3 H235211 6.287 11.196 2.184 1.4275 0.0571 0.6442 26213TIP3 OH235212 5.920 6.507 1.994 0.2151 -0.0590 0.2849 26213TIP3 H135213 5.973 6.551 1.928 0.0214 0.4853 0.4929 26213TIP3 H235214 5.925 6.414 1.970 0.2466 0.1192 -0.4208 26214TIP3 OH235215 4.632 7.001 9.376 0.1588 0.3915 0.3565 26214TIP3 H135216 4.592 7.088 9.376 -0.6982 0.0059 0.2137 26214TIP3 H235217 4.710 7.011 9.322 -0.5602 0.8046 -0.6411 26215TIP3 OH235218 0.674 5.241 3.449 0.6902 0.7748 -0.9029 26215TIP3 H135219 0.646 5.264 3.360 2.9405 -0.2978 -1.9634 26215TIP3 H235220 0.709 5.323 3.485 0.4457 1.0430 -1.2734 26216TIP3 OH235221 2.173 8.727 10.841 -0.6798 0.2393 -0.2346 26216TIP3 H135222 2.213 8.704 10.757 -0.3190 0.7386 -0.2021 26216TIP3 H235223 2.160 8.643 10.884 1.9572 0.0957 0.4869 26217TIP3 OH235224 9.621 5.332 4.094 0.0953 -0.1567 -0.2370 26217TIP3 H135225 9.716 5.342 4.088 0.0231 2.0282 0.9710 26217TIP3 H235226 9.608 5.242 4.125 1.8194 -0.2510 0.3449 26218TIP3 OH235227 5.567 3.019 4.551 -0.6784 -0.1718 0.7165 26218TIP3 H135228 5.493 3.044 4.495 0.5336 -0.0550 -0.8852 26218TIP3 H235229 5.637 3.079 4.526 -0.1197 -0.0097 2.4979 26219TIP3 OH235230 2.722 10.090 9.317 -0.3825 0.5621 -0.2091 26219TIP3 H135231 2.783 10.065 9.386 -2.0096 -2.7704 0.2448 26219TIP3 H235232 2.683 10.172 9.347 1.9587 1.4540 0.6673 26220TIP3 OH235233 1.561 7.103 2.452 -0.2265 -0.0318 0.1027 26220TIP3 H135234 1.516 7.149 2.522 1.7922 -0.1030 1.5291 26220TIP3 H235235 1.604 7.029 2.494 1.4083 0.1741 -1.0669 26221TIP3 OH235236 4.134 3.948 1.902 -0.0399 0.1219 -0.1742 26221TIP3 H135237 4.045 3.982 1.917 0.1860 0.4016 0.6179 26221TIP3 H235238 4.179 3.964 1.985 1.0347 0.8790 -0.8751 26222TIP3 OH235239 8.180 1.981 8.960 0.3274 0.0016 0.0744 26222TIP3 H135240 8.229 2.010 9.037 0.8500 -1.0906 0.1745 26222TIP3 H235241 8.193 2.051 8.896 1.7210 -0.0709 0.2359 26223TIP3 OH235242 1.756 2.852 3.831 -0.0182 -0.2543 -0.0220 26223TIP3 H135243 1.769 2.945 3.813 -1.0701 -0.4587 -2.2633 26223TIP3 H235244 1.796 2.808 3.756 1.1771 -1.7024 1.3954 26224TIP3 OH235245 0.607 4.182 3.478 0.1827 0.4967 0.3418 26224TIP3 H135246 0.635 4.123 3.408 -0.6203 0.7575 -0.2185 26224TIP3 H235247 0.512 4.174 3.479 0.1697 0.6332 1.2941 26225TIP3 OH235248 1.249 10.216 2.770 0.1078 -0.1150 -0.0323 26225TIP3 H135249 1.207 10.179 2.848 0.5934 -1.5706 -0.4399 26225TIP3 H235250 1.236 10.151 2.702 1.5327 0.1714 -0.6179 26226TIP3 OH235251 6.028 11.570 1.732 -0.3109 0.1869 -0.3287 26226TIP3 H135252 5.957 11.507 1.724 1.0517 -1.5929 0.7404 26226TIP3 H235253 5.989 11.646 1.775 -1.4937 -0.8859 0.5589 26227TIP3 OH235254 10.515 7.516 8.085 -0.3688 0.2541 -0.0045 26227TIP3 H135255 10.557 7.463 8.018 2.5119 0.9671 1.0934 26227TIP3 H235256 10.529 7.606 8.056 1.6883 0.6159 1.8558 26228TIP3 OH235257 8.315 2.795 0.720 -0.0588 0.5650 -0.1115 26228TIP3 H135258 8.273 2.722 0.674 -1.6167 0.9050 0.6853 26228TIP3 H235259 8.408 2.776 0.717 -0.4954 -2.5766 1.8298 26229TIP3 OH235260 2.347 6.663 10.178 0.7437 -0.4244 -0.6229 26229TIP3 H135261 2.430 6.622 10.202 -0.3763 -2.8275 -0.5750 26229TIP3 H235262 2.295 6.661 10.259 0.0843 -0.3552 -1.0394 26230TIP3 OH235263 3.560 11.731 10.976 -0.1800 0.2048 0.0791 26230TIP3 H135264 3.527 11.821 10.969 -0.2324 0.2135 0.4656 26230TIP3 H235265 3.654 11.742 10.994 0.0411 0.1798 -0.9836 26231TIP3 OH235266 2.338 3.665 2.266 -0.8065 0.7113 -0.2577 26231TIP3 H135267 2.375 3.744 2.303 -2.8732 2.3303 -1.4321 26231TIP3 H235268 2.261 3.694 2.218 -1.4283 -1.9694 -1.0933 26232TIP3 OH235269 1.562 8.463 9.914 -0.3176 -0.2149 0.4651 26232TIP3 H135270 1.570 8.398 9.984 0.2862 -1.2426 -0.5287 26232TIP3 H235271 1.516 8.416 9.844 -1.7357 1.0749 0.4763 26233TIP3 OH235272 7.847 7.498 0.478 -0.2432 0.1696 -0.2454 26233TIP3 H135273 7.853 7.594 0.470 -0.9399 0.4350 1.8173 26233TIP3 H235274 7.859 7.481 0.572 1.7329 -1.9479 -0.7912 26234TIP3 OH235275 4.945 9.447 1.138 -0.7274 -0.2139 -0.4980 26234TIP3 H135276 4.953 9.481 1.049 -0.2231 0.7507 -0.0976 26234TIP3 H235277 4.858 9.475 1.167 0.0201 1.6220 0.1548 26235TIP3 OH235278 6.444 3.460 12.877 -0.1090 -0.4744 0.2763 26235TIP3 H135279 6.503 3.416 12.939 -0.1227 2.5015 2.6277 26235TIP3 H235280 6.467 3.552 12.883 -2.1080 0.2731 -2.0779 26236TIP3 OH235281 4.079 10.375 11.382 -0.3984 -0.4532 -0.1685 26236TIP3 H135282 4.068 10.301 11.441 0.8479 -0.0952 0.5477 26236TIP3 H235283 4.168 10.366 11.348 -0.0665 0.9204 0.2529 26237TIP3 OH235284 9.566 9.458 9.974 0.5935 -0.2581 0.3099 26237TIP3 H135285 9.657 9.466 9.948 0.3911 -0.3503 -0.4404 26237TIP3 H235286 9.550 9.364 9.978 0.5448 -0.2423 0.4940 26238TIP3 OH235287 10.548 4.250 2.457 -0.1809 -0.0815 -0.0335 26238TIP3 H135288 10.460 4.270 2.427 -0.5975 -1.6638 0.0097 26238TIP3 H235289 10.537 4.217 2.546 0.4429 -0.2811 -0.0193 26239TIP3 OH235290 1.399 5.533 2.243 -0.1487 -0.0571 -0.1638 26239TIP3 H135291 1.372 5.621 2.217 -1.3595 -0.0024 1.1422 26239TIP3 H235292 1.437 5.495 2.164 0.1563 1.5365 -0.8186 26240TIP3 OH235293 7.829 11.541 12.867 -0.1624 -0.0645 -0.4470 26240TIP3 H135294 7.807 11.591 12.788 -0.0444 0.1867 -0.3230 26240TIP3 H235295 7.810 11.450 12.844 0.3921 -0.0578 -0.9572 26241TIP3 OH235296 1.046 6.168 10.838 -0.0340 0.1033 -0.4444 26241TIP3 H135297 0.994 6.087 10.831 1.0225 -0.8472 1.6162 26241TIP3 H235298 0.984 6.234 10.868 -0.6773 -0.2085 -1.0579 26242TIP3 OH235299 11.110 11.176 0.611 0.3201 0.1577 0.2968 26242TIP3 H135300 11.202 11.201 0.597 0.6059 -1.1769 -0.2966 26242TIP3 H235301 11.102 11.169 0.706 0.5997 1.0670 0.4055 26243TIP3 OH235302 9.853 0.098 3.633 -0.4278 -0.4462 0.4205 26243TIP3 H135303 9.836 0.150 3.555 -0.9859 0.3807 1.0752 26243TIP3 H235304 9.767 0.065 3.659 0.0193 -2.3912 -0.4362 26244TIP3 OH235305 9.473 9.825 9.882 0.3198 0.3091 0.2735 26244TIP3 H135306 9.392 9.819 9.832 0.5215 -1.6801 0.1078 26244TIP3 H235307 9.447 9.802 9.972 0.3814 1.5165 0.6120 26245TIP3 OH235308 2.451 8.470 12.276 0.2670 -0.3269 0.5643 26245TIP3 H135309 2.507 8.543 12.303 0.5298 -0.1585 -0.3964 26245TIP3 H235310 2.482 8.395 12.326 1.4846 -0.2781 -0.0760 26246TIP3 OH235311 8.074 4.358 9.361 -0.0527 -0.0325 -0.0119 26246TIP3 H135312 8.163 4.332 9.337 -0.4113 1.1114 -2.9644 26246TIP3 H235313 8.043 4.288 9.419 1.1924 -2.9225 -2.5710 26247TIP3 OH235314 2.643 0.523 2.009 0.6077 0.1350 0.4383 26247TIP3 H135315 2.688 0.466 2.071 1.7330 1.1222 0.5577 26247TIP3 H235316 2.711 0.581 1.975 -0.1355 0.1684 -1.1184 26248TIP3 OH235317 5.061 0.756 10.795 0.0863 0.3626 0.6125 26248TIP3 H135318 5.059 0.837 10.847 0.4539 -1.0197 2.9277 26248TIP3 H235319 5.106 0.781 10.714 0.6994 2.3450 1.4958 26249TIP3 OH235320 8.199 8.174 12.591 0.0349 -0.1534 0.2709 26249TIP3 H135321 8.171 8.254 12.547 0.6967 0.5885 1.1434 26249TIP3 H235322 8.119 8.135 12.626 -0.3130 0.0156 -0.3367 26250TIP3 OH235323 7.724 3.932 12.916 -0.1311 0.7297 -0.2453 26250TIP3 H135324 7.770 4.004 12.872 -1.2677 0.5708 -1.7809 26250TIP3 H235325 7.660 3.975 12.973 0.5294 0.9292 0.3591 26251TIP3 OH235326 0.616 7.825 11.975 0.1418 -0.0954 0.1276 26251TIP3 H135327 0.621 7.913 11.937 1.3590 0.0258 0.5350 26251TIP3 H235328 0.698 7.782 11.947 -0.2849 -0.9906 0.2082 26252TIP3 OH235329 4.504 9.815 2.345 0.2591 0.0741 -0.1783 26252TIP3 H135330 4.563 9.879 2.305 0.3258 1.6989 2.2464 26252TIP3 H235331 4.561 9.747 2.379 0.3626 -0.3376 -1.1552 26253TIP3 OH235332 2.639 10.952 1.165 0.2063 -0.3323 -0.5534 26253TIP3 H135333 2.596 11.007 1.231 -0.6010 -1.2658 -0.2699 26253TIP3 H235334 2.623 10.996 1.082 1.0677 0.7595 -0.1634 26254TIP3 OH235335 2.972 2.367 1.034 -0.3436 0.4877 -0.1381 26254TIP3 H135336 3.003 2.457 1.046 1.7686 -0.2689 0.6399 26254TIP3 H235337 2.990 2.349 0.942 1.6172 0.1130 0.2588 26255TIP3 OH235338 9.814 0.178 12.440 0.1974 0.0001 -0.1993 26255TIP3 H135339 9.735 0.227 12.463 0.8663 1.1943 -0.3799 26255TIP3 H235340 9.798 0.090 12.474 -0.3141 0.7660 1.6835 26256TIP3 OH235341 4.209 4.635 2.950 0.2342 0.4890 -0.5813 26256TIP3 H135342 4.267 4.617 2.876 -0.4326 -1.8571 -0.6385 26256TIP3 H235343 4.141 4.567 2.943 0.3890 -0.1013 2.4010 26257TIP3 OH235344 0.980 2.417 3.452 0.0234 0.1094 0.4724 26257TIP3 H135345 0.890 2.394 3.475 -0.3224 -0.5521 -1.4246 26257TIP3 H235346 1.020 2.335 3.423 0.5722 0.7767 -0.7372 26258TIP3 OH235347 0.817 8.783 10.407 0.1165 -0.4586 0.4296 26258TIP3 H135348 0.850 8.744 10.488 1.9611 -0.8451 -0.4635 26258TIP3 H235349 0.760 8.855 10.437 1.4875 0.0143 2.0649 26259TIP3 OH235350 6.395 0.450 11.098 -0.7806 0.4996 -0.3829 26259TIP3 H135351 6.331 0.390 11.059 1.0616 -3.0185 1.5064 26259TIP3 H235352 6.453 0.474 11.026 1.6851 -4.6667 -0.5901 26260TIP3 OH235353 1.373 5.049 10.492 0.7895 0.3394 0.6340 26260TIP3 H135354 1.332 5.107 10.428 0.0063 -2.5673 -1.6965 26260TIP3 H235355 1.467 5.065 10.482 0.6671 0.2287 -1.0479 26261TIP3 OH235356 11.300 4.745 0.550 -0.2968 0.2411 -0.2950 26261TIP3 H135357 11.342 4.821 0.511 0.7674 0.0014 0.3501 26261TIP3 H235358 11.263 4.777 0.632 0.9763 -0.1286 0.4391 26262TIP3 OH235359 0.287 4.701 7.979 0.1804 -0.7870 0.4183 26262TIP3 H135360 0.246 4.782 8.008 0.5190 -0.6642 0.5637 26262TIP3 H235361 0.239 4.632 8.024 0.0556 -0.6528 0.4904 26263TIP3 OH235362 2.869 0.414 3.093 0.3868 0.4492 -0.0934 26263TIP3 H135363 2.939 0.351 3.111 -1.1822 -1.3902 -0.1317 26263TIP3 H235364 2.812 0.370 3.031 -0.4742 2.1872 -0.6099 26264TIP3 OH235365 7.651 3.893 11.932 0.0140 0.2914 -0.1096 26264TIP3 H135366 7.593 3.960 11.897 -1.5661 0.7456 3.0461 26264TIP3 H235367 7.733 3.940 11.950 0.8403 0.0710 -2.7429 26265TIP3 OH235368 9.148 6.471 9.051 -0.8410 -0.3189 0.5266 26265TIP3 H135369 9.099 6.514 9.121 -2.4540 0.7613 -1.1586 26265TIP3 H235370 9.212 6.536 9.022 -0.7369 -0.4525 0.4531 26266TIP3 OH235371 10.903 6.612 0.233 0.0316 -0.1383 -0.6198 26266TIP3 H135372 10.908 6.670 0.308 -0.1648 -1.1926 0.2388 26266TIP3 H235373 10.810 6.589 0.227 -0.1947 0.9804 -2.0345 26267TIP3 OH235374 3.181 1.767 3.888 -0.2270 0.1032 0.0132 26267TIP3 H135375 3.191 1.862 3.879 -1.2543 0.1384 -0.9000 26267TIP3 H235376 3.134 1.756 3.971 -0.5607 0.4235 -0.1308 26268TIP3 OH235377 4.411 8.655 12.525 0.1054 0.4444 0.1760 26268TIP3 H135378 4.324 8.680 12.557 0.1345 0.9876 -0.1476 26268TIP3 H235379 4.395 8.577 12.471 -0.0196 -0.1224 1.0123 26269TIP3 OH235380 2.548 9.425 4.822 0.2199 0.2556 -0.8087 26269TIP3 H135381 2.629 9.446 4.777 0.0230 0.4112 -1.0946 26269TIP3 H235382 2.491 9.501 4.807 0.1279 0.2808 -0.3565 26270TIP3 OH235383 9.703 5.482 2.002 0.0093 -0.6427 -0.1732 26270TIP3 H135384 9.781 5.519 2.045 -0.3648 1.4296 -1.1206 26270TIP3 H235385 9.728 5.476 1.910 -1.6398 2.4183 -0.9500 26271TIP3 OH235386 0.028 9.071 10.107 -0.7390 0.1074 0.1347 26271TIP3 H135387 -0.057 9.059 10.151 -0.2181 -0.5579 0.9806 26271TIP3 H235388 0.087 9.011 10.152 -0.0200 -0.0958 -1.0382 26272TIP3 OH235389 11.361 4.279 0.165 -0.1599 0.0393 -0.3779 26272TIP3 H135390 11.299 4.351 0.173 -1.4976 -1.1116 0.1297 26272TIP3 H235391 11.376 4.271 0.071 0.0986 1.0362 -0.4325 26273TIP3 OH235392 1.415 5.702 1.618 0.3919 0.1823 -0.5701 26273TIP3 H135393 1.386 5.791 1.598 0.4195 0.5985 1.1251 26273TIP3 H235394 1.510 5.705 1.609 0.2888 -0.0922 -1.9887 26274TIP3 OH235395 1.314 1.670 3.257 0.1337 0.0092 -0.0545 26274TIP3 H135396 1.223 1.686 3.232 0.6567 1.2439 -1.3289 26274TIP3 H235397 1.365 1.698 3.181 1.6363 0.3464 1.0255 26275TIP3 OH235398 4.531 5.368 1.169 0.1334 -0.4699 0.5786 26275TIP3 H135399 4.550 5.366 1.075 0.2712 0.0053 0.5925 26275TIP3 H235400 4.451 5.420 1.176 1.2773 1.3428 0.8921 26276TIP3 OH235401 7.627 2.372 9.487 0.2678 0.0914 -0.3061 26276TIP3 H135402 7.655 2.391 9.397 0.9268 -0.8495 -0.3140 26276TIP3 H235403 7.635 2.456 9.532 -0.1611 0.5978 -1.1404 26277TIP3 OH235404 1.745 2.861 8.163 0.6403 0.3268 -0.7765 26277TIP3 H135405 1.820 2.922 8.162 0.6005 0.4468 0.7466 26277TIP3 H235406 1.669 2.917 8.180 0.7050 -0.1926 1.4661 26278TIP3 OH235407 1.282 4.249 9.460 -0.2193 -0.3675 -0.2805 26278TIP3 H135408 1.358 4.288 9.418 -0.0713 -1.0165 -0.6315 26278TIP3 H235409 1.279 4.160 9.425 0.1165 -1.0471 1.3241 26279TIP3 OH235410 5.184 9.730 11.450 0.3502 -0.8174 0.6715 26279TIP3 H135411 5.138 9.666 11.397 0.1965 -0.5320 0.4589 26279TIP3 H235412 5.168 9.702 11.541 0.8053 -1.4344 0.5682 26280TIP3 OH235413 0.071 0.839 9.669 -0.2538 -0.0263 -0.1365 26280TIP3 H135414 0.077 0.818 9.763 -2.0946 -0.3165 -0.0456 26280TIP3 H235415 0.159 0.870 9.646 0.6500 -1.3401 1.3367 26281TIP3 OH235416 0.895 0.814 8.353 0.0390 0.0864 -0.0356 26281TIP3 H135417 0.962 0.746 8.345 -0.5907 -0.5245 -0.2802 26281TIP3 H235418 0.823 0.770 8.398 -0.1000 0.8066 0.4507 26282TIP3 OH235419 5.904 2.659 8.840 -0.0478 0.0771 -0.1227 26282TIP3 H135420 5.834 2.709 8.798 -1.0468 -0.4305 0.8927 26282TIP3 H235421 5.886 2.568 8.816 0.6819 0.0062 -0.4237 26283TIP3 OH235422 0.844 3.619 12.462 -0.3542 0.6597 0.1520 26283TIP3 H135423 0.889 3.648 12.383 -0.0853 -0.7956 -0.2531 26283TIP3 H235424 0.831 3.699 12.513 1.8983 1.2545 -0.1239 26284TIP3 OH235425 0.846 3.092 2.942 0.4018 -0.3215 -0.2885 26284TIP3 H135426 0.883 3.043 3.016 -1.5013 -1.2916 0.0740 26284TIP3 H235427 0.914 3.088 2.875 1.3220 -1.2334 0.6563 26285TIP3 OH235428 1.055 6.652 0.277 -0.7024 0.1264 0.0182 26285TIP3 H135429 1.070 6.742 0.248 2.3393 -0.7129 -1.4210 26285TIP3 H235430 1.142 6.612 0.276 -1.4981 -2.1133 3.3015 26286TIP3 OH235431 7.168 3.409 10.013 0.3321 0.4421 -0.3569 26286TIP3 H135432 7.161 3.406 9.917 0.6792 3.2766 -0.5463 26286TIP3 H235433 7.096 3.466 10.040 0.5016 0.0104 1.0545 26287TIP3 OH235434 0.993 11.402 3.961 -0.1201 0.8642 0.4931 26287TIP3 H135435 0.899 11.407 3.943 0.0456 3.3300 -0.0247 26287TIP3 H235436 1.031 11.365 3.881 -0.5483 0.9335 0.2567 26288TIP3 OH235437 1.437 11.531 10.294 0.0801 0.0341 0.1287 26288TIP3 H135438 1.435 11.547 10.388 1.3514 0.9513 0.0205 26288TIP3 H235439 1.465 11.614 10.255 0.8577 -0.6983 -0.9541 26289TIP3 OH235440 4.165 10.662 8.262 0.1793 -0.2316 -0.2409 26289TIP3 H135441 4.255 10.696 8.264 0.3250 -0.6349 0.9564 26289TIP3 H235442 4.142 10.662 8.169 0.1031 3.2867 -0.3812 26290TIP3 OH235443 0.763 4.340 1.350 -0.0033 0.5386 -0.3368 26290TIP3 H135444 0.799 4.251 1.348 -0.5001 0.3202 0.0156 26290TIP3 H235445 0.836 4.397 1.326 0.3697 0.0499 -0.3733 26291TIP3 OH235446 2.236 6.737 3.354 -0.4266 0.1711 -0.6237 26291TIP3 H135447 2.249 6.680 3.430 0.9194 -0.0574 -1.0065 26291TIP3 H235448 2.166 6.695 3.305 -0.8256 -0.0601 0.1234 26292TIP3 OH235449 0.658 7.902 10.280 0.5212 0.2067 0.0638 26292TIP3 H135450 0.681 7.994 10.290 -1.8200 0.8001 0.6426 26292TIP3 H235451 0.720 7.868 10.215 3.0319 1.5028 1.6290 26293TIP3 OH235452 5.056 8.215 10.395 0.1869 0.1232 0.2278 26293TIP3 H135453 5.017 8.233 10.310 1.5178 -0.5906 -0.5754 26293TIP3 H235454 5.132 8.273 10.399 0.4797 -0.2785 0.6577 26294TIP3 OH235455 11.510 2.304 12.359 -0.4088 -0.1837 0.0802 26294TIP3 H135456 11.540 2.228 12.310 -0.8954 0.3484 -1.0778 26294TIP3 H235457 11.568 2.375 12.332 -2.7415 0.9467 -2.4487 26295TIP3 OH235458 10.683 6.783 1.316 -0.0057 -0.1151 0.4048 26295TIP3 H135459 10.706 6.702 1.271 0.7757 1.3474 -2.0018 26295TIP3 H235460 10.603 6.813 1.273 1.0082 1.5646 -0.3984 26296TIP3 OH235461 11.668 9.774 1.150 0.3352 0.1629 0.0211 26296TIP3 H135462 11.680 9.685 1.184 1.4740 -0.0049 -0.7662 26296TIP3 H235463 11.718 9.775 1.069 1.5000 1.9421 0.7058 26297TIP3 OH235464 10.895 1.693 10.175 0.1874 -0.0212 0.1836 26297TIP3 H135465 10.894 1.683 10.270 2.1352 -0.9871 0.1567 26297TIP3 H235466 10.896 1.603 10.142 0.5564 0.3051 -0.7239 26298TIP3 OH235467 3.049 4.937 8.667 -0.1585 0.2508 -0.0844 26298TIP3 H135468 3.131 4.962 8.709 -0.4521 0.7203 0.2125 26298TIP3 H235469 3.051 4.980 8.582 -1.0338 2.0100 0.7454 26299TIP3 OH235470 11.504 6.932 10.406 -0.6652 0.3489 0.1049 26299TIP3 H135471 11.598 6.946 10.401 -0.7912 1.0076 -0.8197 26299TIP3 H235472 11.477 6.916 10.315 -1.6464 1.6774 0.1323 26300TIP3 OH235473 9.800 9.913 0.327 0.2332 -0.2075 0.0112 26300TIP3 H135474 9.778 9.842 0.386 2.9058 -1.4084 -0.3009 26300TIP3 H235475 9.796 9.875 0.239 0.6389 0.2976 -0.2389 26301TIP3 OH235476 7.970 2.622 9.780 -0.0405 0.4633 -0.1560 26301TIP3 H135477 7.916 2.596 9.705 1.6727 -1.3918 -0.8367 26301TIP3 H235478 7.966 2.548 9.840 -1.8752 2.1464 2.0192 26302TIP3 OH235479 0.072 6.122 12.081 -0.0677 0.1139 0.3318 26302TIP3 H135480 0.032 6.207 12.059 -1.8550 -0.8662 -0.4346 26302TIP3 H235481 0.064 6.116 12.176 0.3925 0.9426 0.4360 26303TIP3 OH235482 3.275 6.849 12.097 0.0193 0.3088 0.9485 26303TIP3 H135483 3.337 6.816 12.031 2.5043 -0.2774 3.3977 26303TIP3 H235484 3.251 6.773 12.149 -1.6518 0.8079 0.9648 26304TIP3 OH235485 8.791 10.184 12.294 0.0567 0.0154 -0.4793 26304TIP3 H135486 8.782 10.255 12.358 -0.4936 0.9552 -1.5703 26304TIP3 H235487 8.726 10.204 12.227 0.3782 -1.1506 -1.1575 26305TIP3 OH235488 11.370 7.774 10.915 -0.7535 0.1296 -1.1295 26305TIP3 H135489 11.354 7.683 10.890 -1.1941 -0.2455 0.4233 26305TIP3 H235490 11.461 7.789 10.891 -0.9346 -0.4094 -2.2517 26306TIP3 OH235491 1.406 1.808 11.194 -0.0798 0.1083 -0.0094 26306TIP3 H135492 1.383 1.729 11.144 0.4593 -0.4553 0.6143 26306TIP3 H235493 1.493 1.790 11.228 0.6796 1.5768 -1.0559 26307TIP3 OH235494 5.840 6.197 4.906 0.2819 -0.6922 -0.1886 26307TIP3 H135495 5.848 6.250 4.826 0.1761 -1.0476 -0.4396 26307TIP3 H235496 5.751 6.161 4.901 -1.1624 2.2162 1.9309 26308TIP3 OH235497 7.466 3.841 8.485 0.1259 -0.5044 -0.2140 26308TIP3 H135498 7.375 3.820 8.507 0.2492 -0.3856 0.4491 26308TIP3 H235499 7.512 3.757 8.487 -0.0691 -0.6393 -1.0851 26309TIP3 OH235500 9.909 5.682 2.426 0.3976 -0.1569 0.1141 26309TIP3 H135501 9.970 5.649 2.491 -0.0517 1.6408 1.5413 26309TIP3 H235502 9.828 5.696 2.474 -0.9042 -1.5837 -1.5211 26310TIP3 OH235503 7.572 7.470 0.082 -0.9622 0.0385 0.7978 26310TIP3 H135504 7.504 7.514 0.030 -0.0631 0.4618 -0.0574 26310TIP3 H235505 7.595 7.533 0.150 -1.1912 0.0296 0.8831 26311TIP3 OH235506 10.972 9.143 11.887 -0.3296 0.7527 -0.1846 26311TIP3 H135507 10.911 9.086 11.840 -0.3134 1.7265 -1.4314 26311TIP3 H235508 10.961 9.120 11.979 -0.8767 -0.7147 -0.5923 26312TIP3 OH235509 7.655 3.525 0.992 -0.1141 0.4290 -0.7866 26312TIP3 H135510 7.740 3.503 0.954 -0.6118 -0.6966 -1.2817 26312TIP3 H235511 7.618 3.589 0.932 -0.9499 -1.4224 -2.3540 26313TIP3 OH235512 6.053 3.802 5.231 0.7348 0.1672 0.3213 26313TIP3 H135513 6.072 3.742 5.159 -2.0940 0.7676 -1.0584 26313TIP3 H235514 6.006 3.874 5.190 0.0713 1.1314 2.6243 26314TIP3 OH235515 11.773 11.675 11.343 0.3951 1.0708 -0.0004 26314TIP3 H135516 11.834 11.601 11.336 -1.5364 -0.6732 0.5343 26314TIP3 H235517 11.810 11.742 11.286 1.6332 -0.7485 -1.4526 26315TIP3 OH235518 3.334 1.269 3.554 0.5751 0.3584 0.1390 26315TIP3 H135519 3.407 1.207 3.551 1.1929 1.0707 0.1961 26315TIP3 H235520 3.373 1.350 3.585 0.2251 1.4076 -1.9884 26316TIP3 OH235521 11.752 9.391 0.313 0.1710 -0.2373 0.2454 26316TIP3 H135522 11.690 9.423 0.378 0.9786 3.5825 -0.5939 26316TIP3 H235523 11.715 9.418 0.229 0.3042 -2.9751 -0.7972 26317TIP3 OH235524 7.065 1.826 9.930 0.2135 -0.2865 -0.4649 26317TIP3 H135525 7.054 1.892 9.862 0.6856 0.0763 -0.2001 26317TIP3 H235526 7.074 1.876 10.011 -0.1077 -0.7048 -0.1659 26318TIP3 OH235527 3.121 2.532 0.535 0.4171 0.1173 0.0059 26318TIP3 H135528 3.132 2.440 0.511 0.7761 -0.3297 1.7181 26318TIP3 H235529 3.026 2.544 0.543 0.3886 -0.2567 0.2775 26319TIP3 OH235530 6.656 6.171 3.161 0.1679 0.4278 0.6727 26319TIP3 H135531 6.621 6.142 3.245 -1.6037 -0.8862 -0.4315 26319TIP3 H235532 6.735 6.118 3.148 -1.1694 -1.5506 0.2303 26320TIP3 OH235533 3.316 4.887 4.706 -0.3663 -0.2607 -0.2195 26320TIP3 H135534 3.266 4.805 4.710 -1.4167 0.3674 -0.0856 26320TIP3 H235535 3.250 4.956 4.712 0.6017 0.6056 1.0558 26321TIP3 OH235536 6.301 10.848 0.100 0.4789 -0.0931 -0.1566 26321TIP3 H135537 6.348 10.791 0.160 1.1673 -0.4923 -1.0431 26321TIP3 H235538 6.342 10.934 0.111 -0.3593 0.1859 0.9606 26322TIP3 OH235539 2.397 7.175 4.320 -0.0860 -0.7531 0.2056 26322TIP3 H135540 2.486 7.139 4.327 0.4989 0.2105 -1.8060 26322TIP3 H235541 2.408 7.269 4.335 -1.2471 -0.9281 2.8101 26323TIP3 OH235542 0.007 7.034 11.960 0.6222 -0.0321 0.5390 26323TIP3 H135543 0.065 7.067 11.891 1.5113 -0.5658 1.0179 26323TIP3 H235544 0.058 7.041 12.041 0.8821 -2.5809 0.6798 26324TIP3 OH235545 7.777 4.270 9.736 0.2684 -0.2680 0.5494 26324TIP3 H135546 7.868 4.274 9.764 0.2083 0.0085 0.7140 26324TIP3 H235547 7.772 4.327 9.659 -0.1017 1.0491 1.5139 26325TIP3 OH235548 8.665 4.715 0.232 0.0765 0.2072 0.1707 26325TIP3 H135549 8.728 4.778 0.196 0.7265 -0.2309 0.5321 26325TIP3 H235550 8.641 4.660 0.157 0.1763 0.3345 0.0458 26326TIP3 OH235551 1.899 4.203 4.144 0.5287 0.2098 -0.0772 26326TIP3 H135552 1.918 4.116 4.108 2.5036 0.6410 -0.1629 26326TIP3 H235553 1.914 4.194 4.238 -1.7547 -0.1414 0.3305 26327TIP3 OH235554 2.251 6.545 1.456 -0.4764 -0.0396 -0.3234 26327TIP3 H135555 2.268 6.542 1.551 -0.3339 1.4651 -0.2807 26327TIP3 H235556 2.296 6.468 1.422 -1.2821 -1.1180 0.9329 26328TIP3 OH235557 6.832 3.847 4.642 0.2663 0.0625 -0.1957 26328TIP3 H135558 6.757 3.903 4.663 1.3712 2.3217 -1.8361 26328TIP3 H235559 6.834 3.846 4.547 1.5583 -1.0558 -0.1712 26329TIP3 OH235560 1.453 7.962 8.290 -0.2140 -0.1824 -0.3117 26329TIP3 H135561 1.517 7.998 8.229 -1.3485 0.3055 -1.2594 26329TIP3 H235562 1.502 7.897 8.341 1.1258 0.4837 -0.6928 26330TIP3 OH235563 7.213 7.024 0.956 -0.0394 -0.3695 0.2045 26330TIP3 H135564 7.241 7.077 1.031 0.2057 -1.4257 0.8841 26330TIP3 H235565 7.293 7.010 0.905 -0.1704 0.1915 -0.1625 26331TIP3 OH235566 4.033 0.036 2.768 -0.1073 -0.4742 -0.1818 26331TIP3 H135567 3.957 0.094 2.766 -0.5135 -1.0088 -0.3781 26331TIP3 H235568 4.006 -0.038 2.822 0.2920 -0.6432 -0.2104 26332TIP3 OH235569 7.524 7.776 8.963 -0.5386 0.4741 0.5529 26332TIP3 H135570 7.528 7.761 8.868 -0.4294 0.5040 0.5529 26332TIP3 H235571 7.508 7.869 8.972 3.5439 1.3832 0.5721 26333TIP3 OH235572 3.850 5.818 10.431 -0.5597 -0.2472 -0.1195 26333TIP3 H135573 3.835 5.880 10.502 -0.5873 -0.8312 0.3959 26333TIP3 H235574 3.814 5.861 10.354 0.5899 0.9426 -0.0393 26334TIP3 OH235575 3.411 8.981 1.370 -0.0673 -0.6528 0.4266 26334TIP3 H135576 3.497 8.989 1.329 -0.4582 -2.5601 -0.8773 26334TIP3 H235577 3.368 8.910 1.322 -2.4156 0.3158 0.9679 26335TIP3 OH235578 2.593 3.162 8.771 -0.6147 0.0829 0.5388 26335TIP3 H135579 2.545 3.116 8.840 -0.1417 0.0588 0.8611 26335TIP3 H235580 2.644 3.229 8.818 -1.0184 0.6932 0.1118 26336TIP3 OH235581 11.463 6.127 4.992 0.3823 -0.3709 -0.0069 26336TIP3 H135582 11.440 6.048 4.942 -0.4698 -0.3867 0.3886 26336TIP3 H235583 11.406 6.195 4.957 2.0043 0.4155 -1.2335 26337TIP3 OH235584 5.425 0.460 0.401 0.1512 0.4252 -0.1903 26337TIP3 H135585 5.508 0.468 0.354 1.0595 -0.9165 1.1125 26337TIP3 H235586 5.436 0.514 0.479 -0.3262 0.4796 -0.1538 26338TIP3 OH235587 4.556 0.865 12.791 0.3722 -0.1341 0.2938 26338TIP3 H135588 4.496 0.902 12.854 0.1063 0.1566 -0.1242 26338TIP3 H235589 4.582 0.780 12.828 -0.3370 -0.2859 0.4459 26339TIP3 OH235590 5.368 0.322 3.220 0.6419 0.0835 -0.1665 26339TIP3 H135591 5.443 0.360 3.265 1.0507 0.5499 -1.2234 26339TIP3 H235592 5.361 0.371 3.138 -1.6031 0.9626 0.4635 26340TIP3 OH235593 4.551 8.303 9.035 -0.6019 -0.3551 0.7526 26340TIP3 H135594 4.511 8.357 8.966 -0.5234 0.0423 1.0154 26340TIP3 H235595 4.481 8.243 9.061 -1.4911 1.1928 2.1227 26341TIP3 OH235596 8.622 7.748 11.144 0.0855 0.1451 0.5874 26341TIP3 H135597 8.602 7.842 11.151 -1.4689 -0.2361 2.0263 26341TIP3 H235598 8.544 7.711 11.102 0.6884 -0.5134 0.0374 26342TIP3 OH235599 1.486 1.230 11.377 0.8919 -0.2324 0.2463 26342TIP3 H135600 1.465 1.256 11.467 -0.6011 -1.1329 0.1954 26342TIP3 H235601 1.418 1.167 11.354 1.0875 0.1762 -1.6154 26343TIP3 OH235602 3.594 0.418 12.314 -0.1549 -0.4631 -0.0729 26343TIP3 H135603 3.507 0.385 12.336 0.1220 0.0166 1.9875 26343TIP3 H235604 3.654 0.364 12.366 0.5595 0.8831 0.5570 26344TIP3 OH235605 7.562 10.558 10.564 0.1809 0.0861 0.0188 26344TIP3 H135606 7.567 10.539 10.470 -0.0672 -1.2229 0.2447 26344TIP3 H235607 7.646 10.526 10.599 -0.3816 -0.9602 0.4644 26345TIP3 OH235608 9.317 0.667 2.169 0.7480 0.0119 -0.5559 26345TIP3 H135609 9.289 0.753 2.201 1.9974 0.3582 -0.3149 26345TIP3 H235610 9.276 0.659 2.083 -0.5706 0.1898 0.0348 26346TIP3 OH235611 7.496 0.733 0.351 -0.3175 -0.3204 0.3806 26346TIP3 H135612 7.585 0.700 0.348 -0.6441 -1.2304 0.3419 26346TIP3 H235613 7.469 0.721 0.442 -0.1234 0.7393 0.5917 26347TIP3 OH235614 0.071 1.842 4.253 0.4705 0.1800 0.2973 26347TIP3 H135615 0.076 1.849 4.349 -4.3438 0.3756 0.8314 26347TIP3 H235616 0.075 1.933 4.223 -0.3768 0.3462 0.6381 26348TIP3 OH235617 6.022 2.645 1.272 0.1638 -0.4043 -0.0037 26348TIP3 H135618 6.027 2.719 1.332 -0.4874 -1.4106 1.3471 26348TIP3 H235619 5.994 2.683 1.188 0.3177 0.9247 0.5299 26349TIP3 OH235620 4.797 7.320 10.617 -0.2253 0.1872 -0.1552 26349TIP3 H135621 4.890 7.301 10.630 -0.1191 0.3511 -0.6606 26349TIP3 H235622 4.753 7.236 10.631 0.1520 -0.2488 -1.4564 26350TIP3 OH235623 1.679 6.114 11.859 -0.1371 0.3904 0.0332 26350TIP3 H135624 1.767 6.144 11.835 -0.2676 1.1727 0.5208 26350TIP3 H235625 1.620 6.164 11.803 -0.2447 -0.7743 -0.9286 26351TIP3 OH235626 7.347 10.725 3.405 -0.0267 -0.1070 -0.0241 26351TIP3 H135627 7.352 10.811 3.446 -2.0771 -0.3952 0.9410 26351TIP3 H235628 7.314 10.742 3.317 -0.3791 0.1112 0.1485 26352TIP3 OH235629 1.160 0.803 3.134 -0.1220 0.1292 0.3908 26352TIP3 H135630 1.118 0.787 3.219 0.2785 0.0660 0.5797 26352TIP3 H235631 1.251 0.775 3.147 0.1061 0.7372 0.1398 26353TIP3 OH235632 11.444 0.119 9.819 -0.2422 0.1229 0.3575 26353TIP3 H135633 11.432 0.059 9.894 0.3516 0.6167 0.8587 26353TIP3 H235634 11.355 0.150 9.800 -0.3219 0.5159 1.3051 26354TIP3 OH235635 5.779 2.514 8.461 -0.3868 -0.2918 0.9191 26354TIP3 H135636 5.714 2.456 8.420 -0.5296 -0.4001 1.3000 26354TIP3 H235637 5.763 2.506 8.555 1.7403 -2.1887 1.1876 26355TIP3 OH235638 8.383 2.097 8.402 0.0241 -0.4385 0.2045 26355TIP3 H135639 8.356 2.181 8.366 2.1967 -0.9458 -3.0159 26355TIP3 H235640 8.430 2.119 8.483 -2.1590 1.0713 1.1628 26356TIP3 OH235641 5.692 2.197 0.845 -0.4174 0.7491 0.7372 26356TIP3 H135642 5.635 2.274 0.845 -1.7409 -0.1908 -0.0641 26356TIP3 H235643 5.668 2.150 0.925 -0.3142 0.6719 0.7223 26357TIP3 OH235644 3.968 9.229 2.397 -0.0701 -0.4995 -0.1021 26357TIP3 H135645 3.984 9.222 2.491 -2.8865 -0.5161 0.4481 26357TIP3 H235646 4.010 9.311 2.371 0.4880 -0.3475 1.2225 26358TIP3 OH235647 7.001 5.393 8.558 0.5307 0.1808 -0.2594 26358TIP3 H135648 7.085 5.426 8.592 0.2003 1.1236 -0.3185 26358TIP3 H235649 6.938 5.462 8.581 -0.1703 -0.3763 -0.4944 26359TIP3 OH235650 5.651 2.961 3.392 0.0785 0.3493 0.0590 26359TIP3 H135651 5.603 3.043 3.393 0.1566 0.3927 0.3978 26359TIP3 H235652 5.583 2.893 3.391 0.0149 0.4169 -0.3180 26360TIP3 OH235653 7.682 9.735 9.108 0.3451 0.2544 0.1779 26360TIP3 H135654 7.625 9.704 9.039 -1.2788 -0.9853 1.9608 26360TIP3 H235655 7.753 9.781 9.063 0.0982 -1.6604 -2.3362 26361TIP3 OH235656 4.517 9.733 5.122 -0.5240 0.2736 -0.1250 26361TIP3 H135657 4.483 9.737 5.211 1.2819 -0.1879 0.6289 26361TIP3 H235658 4.610 9.754 5.130 -0.0173 -1.0696 -1.7091 26362TIP3 OH235659 3.028 11.757 3.124 -0.3305 0.2096 0.3291 26362TIP3 H135660 3.071 11.806 3.054 -0.7870 -0.3632 -0.3690 26362TIP3 H235661 3.094 11.750 3.193 0.2719 0.4159 -0.2178 26363TIP3 OH235662 2.425 2.656 12.331 0.5610 0.4030 0.3406 26363TIP3 H135663 2.363 2.583 12.332 1.5616 -0.4737 -0.0955 26363TIP3 H235664 2.487 2.633 12.262 2.2623 0.5043 1.7693 26364TIP3 OH235665 5.270 9.045 2.959 -0.0147 -0.3037 0.7643 26364TIP3 H135666 5.227 8.960 2.965 2.7512 -1.7896 1.1502 26364TIP3 H235667 5.281 9.060 2.865 1.3972 -1.4622 0.7184 26365TIP3 OH235668 5.205 1.101 2.472 -0.5631 -0.0470 0.0343 26365TIP3 H135669 5.127 1.095 2.417 1.5351 -0.9169 -3.1524 26365TIP3 H235670 5.225 1.194 2.476 -0.7636 0.0339 -0.6853 26366TIP3 OH235671 2.620 10.746 10.350 0.2511 0.4774 -0.0742 26366TIP3 H135672 2.659 10.669 10.309 0.5151 1.8278 -2.5648 26366TIP3 H235673 2.693 10.807 10.359 -0.3605 1.2451 -0.2652 26367TIP3 OH235674 7.701 7.940 10.362 -0.4078 -0.4145 0.2503 26367TIP3 H135675 7.612 7.905 10.360 -1.5385 2.2068 -0.1732 26367TIP3 H235676 7.703 7.998 10.437 0.2093 1.2267 -0.9736 26368TIP3 OH235677 3.325 3.190 0.350 0.1434 -0.2790 0.7014 26368TIP3 H135678 3.296 3.216 0.437 0.5912 -0.0598 0.7877 26368TIP3 H235679 3.402 3.244 0.333 -0.1285 -0.0979 0.0376 26369TIP3 OH235680 4.605 1.693 4.291 0.2266 0.8312 0.0602 26369TIP3 H135681 4.525 1.722 4.335 0.4152 -0.4233 1.2893 26369TIP3 H235682 4.632 1.769 4.239 -0.6414 1.9798 1.2105 26370TIP3 OH235683 0.755 5.304 2.879 -0.7362 -0.0737 -0.1409 26370TIP3 H135684 0.787 5.316 2.968 0.3222 0.0718 -0.5170 26370TIP3 H235685 0.665 5.274 2.889 -0.5441 -0.3193 0.9775 26371TIP3 OH235686 11.618 3.995 3.914 0.1584 0.1147 0.2744 26371TIP3 H135687 11.635 4.057 3.842 0.9326 -0.2488 0.1366 26371TIP3 H235688 11.568 3.924 3.873 -2.0032 1.2870 0.7239 26372TIP3 OH235689 7.962 5.268 9.700 -0.2459 0.7741 -0.4378 26372TIP3 H135690 7.962 5.329 9.625 -0.8606 -0.0432 -1.1171 26372TIP3 H235691 7.955 5.181 9.660 1.6109 0.1657 0.4602 26373TIP3 OH235692 10.463 2.116 4.957 -0.5177 -0.0392 -0.0247 26373TIP3 H135693 10.428 2.179 5.020 1.4074 -0.4647 1.5585 26373TIP3 H235694 10.397 2.113 4.888 -2.1823 1.2949 1.4031 26374TIP3 OH235695 1.263 7.354 10.621 -0.5186 -0.4766 -0.1763 26374TIP3 H135696 1.181 7.402 10.627 -1.5999 -2.3926 1.2638 26374TIP3 H235697 1.245 7.268 10.660 1.9073 -1.3050 -0.6593 26375TIP3 OH235698 2.172 5.040 7.980 0.2948 -0.3826 -0.6173 26375TIP3 H135699 2.125 5.116 7.946 0.0928 -0.6402 -0.9145 26375TIP3 H235700 2.112 4.967 7.967 -0.4382 -0.2717 1.6613 26376TIP3 OH235701 5.394 4.086 11.319 0.2287 -0.3650 -0.2954 26376TIP3 H135702 5.344 4.138 11.381 0.0524 -2.1127 1.0975 26376TIP3 H235703 5.485 4.113 11.333 -0.0437 1.1775 -1.2399 26377TIP3 OH235704 7.379 8.721 12.300 1.2046 -0.0889 -0.3549 26377TIP3 H135705 7.311 8.669 12.342 1.8962 0.3738 1.4286 26377TIP3 H235706 7.352 8.725 12.208 0.3276 -2.2711 -0.2674 26378TIP3 OH235707 4.832 3.861 1.308 0.2102 -0.1779 -0.7473 26378TIP3 H135708 4.807 3.853 1.400 0.1522 0.8234 -0.6678 26378TIP3 H235709 4.857 3.772 1.282 0.6700 -0.3821 0.3534 26379TIP3 OH235710 0.939 2.969 11.490 -0.4340 0.2309 -0.1315 26379TIP3 H135711 0.896 2.884 11.488 0.8605 -0.4794 0.7789 26379TIP3 H235712 0.909 3.009 11.572 -0.9027 0.5872 -0.4718 26380TIP3 OH235713 2.037 6.882 1.570 -0.4836 0.1546 -0.2942 26380TIP3 H135714 2.106 6.933 1.527 -0.9247 0.9710 -0.0547 26380TIP3 H235715 1.971 6.946 1.595 -1.4180 -0.6389 -0.6609 26381TIP3 OH235716 5.793 8.046 0.246 0.0926 0.4187 -0.2186 26381TIP3 H135717 5.761 8.136 0.254 -0.2725 0.2030 0.9474 26381TIP3 H235718 5.877 8.047 0.292 1.8897 0.9705 -3.2087 26382TIP3 OH235719 0.374 6.896 10.409 0.4205 -0.0729 -0.3963 26382TIP3 H135720 0.416 6.825 10.459 0.0955 -1.0651 -1.4928 26382TIP3 H235721 0.446 6.938 10.362 0.4839 -0.3110 -0.5125 26383TIP3 OH235722 9.655 2.415 2.555 0.1288 -0.0521 -0.0715 26383TIP3 H135723 9.745 2.413 2.523 0.3366 0.3597 0.4865 26383TIP3 H235724 9.628 2.506 2.544 -0.4262 -0.2909 -0.7918 26384TIP3 OH235725 7.580 2.982 12.904 -0.1787 0.1014 -0.0024 26384TIP3 H135726 7.579 2.984 13.000 0.6783 1.4042 0.0030 26384TIP3 H235727 7.641 3.051 12.879 0.2507 -0.7755 -1.4911 26385TIP3 OH235728 8.160 8.654 0.795 0.4613 -0.1886 -0.4022 26385TIP3 H135729 8.217 8.691 0.728 -2.3704 1.6581 -1.9972 26385TIP3 H235730 8.151 8.724 0.860 1.2730 -1.0869 0.7186 26386TIP3 OH235731 5.942 3.232 2.926 -0.5332 0.0980 -0.1652 26386TIP3 H135732 5.948 3.137 2.933 0.3563 0.1672 0.1557 26386TIP3 H235733 6.009 3.265 2.985 1.1999 0.8755 -2.4110 26387TIP3 OH235734 0.156 6.687 2.898 -0.5331 0.1268 0.2444 26387TIP3 H135735 0.219 6.660 2.832 0.2784 -2.3693 1.8730 26387TIP3 H235736 0.099 6.749 2.854 1.6158 0.6876 -1.9621 26388TIP3 OH235737 9.927 0.437 12.854 -0.0361 0.3492 -0.0880 26388TIP3 H135738 9.956 0.411 12.941 -1.4720 1.4806 0.7556 26388TIP3 H235739 10.008 0.447 12.804 0.7652 -1.3055 0.7841 26389TIP3 OH235740 7.018 4.445 9.924 -0.6198 0.0295 -0.0082 26389TIP3 H135741 6.965 4.440 10.003 0.7499 -0.5432 0.9071 26389TIP3 H235742 7.004 4.362 9.880 0.0248 -0.4043 0.5857 26390TIP3 OH235743 6.163 6.340 8.704 -0.3123 -0.6542 -0.1865 26390TIP3 H135744 6.122 6.275 8.760 -0.6383 -0.6899 -0.4691 26390TIP3 H235745 6.208 6.289 8.636 0.6325 -0.6389 0.4092 26391TIP3 OH235746 7.211 6.465 11.126 0.2010 -0.1590 0.0566 26391TIP3 H135747 7.179 6.525 11.194 -0.2527 -0.4976 0.1451 26391TIP3 H235748 7.306 6.469 11.134 0.2895 2.1132 -1.2838 26392TIP3 OH235749 3.928 3.877 10.417 0.2883 0.5389 -0.3716 26392TIP3 H135750 3.994 3.902 10.481 -0.2943 0.6088 0.2155 26392TIP3 H235751 3.944 3.784 10.401 -0.7044 0.0339 1.3009 26393TIP3 OH235752 5.989 4.309 10.995 0.7129 0.0074 0.5551 26393TIP3 H135753 5.943 4.378 10.948 1.7451 0.5597 0.3068 26393TIP3 H235754 6.011 4.244 10.928 -0.1084 -0.4917 0.7579 26394TIP3 OH235755 4.307 9.960 11.869 0.1635 -0.1727 0.1078 26394TIP3 H135756 4.390 9.924 11.838 0.1091 -0.8743 0.7428 26394TIP3 H235757 4.293 9.919 11.954 -1.7252 -1.4860 -0.7608 26395TIP3 OH235758 8.720 8.472 3.042 0.1866 0.1233 -0.2309 26395TIP3 H135759 8.763 8.551 3.075 0.8356 -0.3275 0.0315 26395TIP3 H235760 8.757 8.459 2.955 -1.1705 1.0432 -0.9700 26396TIP3 OH235761 8.112 4.313 3.654 0.5993 -0.0956 -0.5226 26396TIP3 H135762 8.044 4.247 3.642 -0.2406 0.4590 0.9356 26396TIP3 H235763 8.190 4.263 3.676 0.9615 -0.7999 -3.0840 26397TIP3 OH235764 5.478 8.815 0.721 0.1980 0.1212 -0.9087 26397TIP3 H135765 5.446 8.804 0.631 0.6516 0.7622 -1.1525 26397TIP3 H235766 5.571 8.791 0.717 -0.2818 -2.1472 -0.1148 26398TIP3 OH235767 1.116 11.616 3.712 0.2242 -0.1209 0.1731 26398TIP3 H135768 1.035 11.628 3.662 0.8126 -0.5679 -0.9243 26398TIP3 H235769 1.182 11.662 3.660 1.0109 -1.3202 0.0919 26399TIP3 OH235770 2.558 7.756 1.685 0.2335 -0.1820 -0.2141 26399TIP3 H135771 2.523 7.669 1.705 0.2152 -0.5364 -1.6971 26399TIP3 H235772 2.487 7.800 1.639 1.1897 -0.4016 -1.9824 26400TIP3 OH235773 4.001 0.785 1.615 -0.6694 -0.4317 -0.5306 26400TIP3 H135774 4.051 0.707 1.589 1.3878 0.2986 0.9856 26400TIP3 H235775 3.939 0.753 1.680 0.3150 -0.7898 0.2493 26401TIP3 OH235776 7.758 5.806 12.271 -0.4322 0.3186 0.2460 26401TIP3 H135777 7.813 5.743 12.318 0.4077 1.0910 0.3266 26401TIP3 H235778 7.688 5.753 12.234 0.8389 -0.8440 -0.5973 26402TIP3 OH235779 6.745 5.996 10.123 -0.1737 0.8729 0.1261 26402TIP3 H135780 6.711 5.950 10.199 0.4911 -1.4864 -0.9069 26402TIP3 H235781 6.711 5.946 10.048 0.0466 2.4924 -1.1040 26403TIP3 OH235782 9.027 3.713 12.467 0.0216 -0.0653 0.2097 26403TIP3 H135783 9.086 3.638 12.482 2.5040 1.2774 -1.9423 26403TIP3 H235784 8.969 3.684 12.397 0.5786 -0.1950 -0.2061 26404TIP3 OH235785 3.939 8.050 2.178 -0.4212 -0.1318 -0.0708 26404TIP3 H135786 3.905 7.966 2.147 3.8697 -2.6754 1.2370 26404TIP3 H235787 3.934 8.045 2.273 -0.1675 1.1155 0.0259 26405TIP3 OH235788 11.520 9.063 10.449 0.2503 -0.1895 -0.0464 26405TIP3 H135789 11.437 9.104 10.474 0.5469 1.4508 -1.4870 26405TIP3 H235790 11.577 9.075 10.526 0.0291 1.3648 -0.0792 26406TIP3 OH235791 8.911 3.992 1.820 -0.3299 -0.3226 -0.4227 26406TIP3 H135792 8.907 3.978 1.915 -0.9624 -0.9913 -0.5399 26406TIP3 H235793 8.840 4.053 1.802 -1.3326 -1.5075 -0.6708 26407TIP3 OH235794 4.728 0.527 0.771 -0.4414 -0.0635 -0.3601 26407TIP3 H135795 4.738 0.622 0.782 2.4037 -0.4096 1.1678 26407TIP3 H235796 4.672 0.517 0.694 -0.7556 2.8418 -0.6170 26408TIP3 OH235797 1.406 3.619 4.221 0.2046 -0.0127 -0.2270 26408TIP3 H135798 1.380 3.701 4.179 0.7077 1.1550 1.6309 26408TIP3 H235799 1.376 3.628 4.312 2.0710 -1.0054 0.5500 26409TIP3 OH235800 7.657 9.570 0.435 -0.1972 0.3176 0.1990 26409TIP3 H135801 7.665 9.607 0.347 0.2116 -0.0396 0.0838 26409TIP3 H235802 7.624 9.481 0.422 0.8756 -0.1134 0.3294 26410TIP3 OH235803 2.792 4.522 10.835 0.9375 -0.3880 0.0810 26410TIP3 H135804 2.800 4.537 10.741 1.4161 -2.8112 -0.3277 26410TIP3 H235805 2.797 4.427 10.845 3.8755 -0.1148 2.8307 26411TIP3 OH235806 3.680 7.813 11.372 0.3490 0.0927 0.1432 26411TIP3 H135807 3.647 7.856 11.451 1.8011 -0.0710 0.8677 26411TIP3 H235808 3.771 7.842 11.365 0.1277 0.4128 -1.7010 26412TIP3 OH235809 10.933 11.511 9.445 0.2433 0.4737 -0.2878 26412TIP3 H135810 10.956 11.432 9.493 0.6387 0.0611 -1.1400 26412TIP3 H235811 11.016 11.549 9.420 0.0510 0.1048 -1.5613 26413TIP3 OH235812 5.831 8.650 0.249 0.1017 -0.2131 -0.0721 26413TIP3 H135813 5.814 8.596 0.172 -2.0336 0.3587 -0.0910 26413TIP3 H235814 5.757 8.632 0.307 -0.3646 2.1548 0.1781 26414TIP3 OH235815 2.778 3.048 3.003 0.0046 -0.4222 0.4584 26414TIP3 H135816 2.755 2.981 2.939 0.9647 -1.0021 0.6984 26414TIP3 H235817 2.853 3.093 2.964 -1.4373 1.4303 -0.3129 26415TIP3 OH235818 9.741 11.582 12.544 -0.0645 0.3121 0.4894 26415TIP3 H135819 9.678 11.549 12.481 -0.4498 -0.4414 1.2607 26415TIP3 H235820 9.817 11.524 12.536 0.1539 0.6210 0.2602 26416TIP3 OH235821 3.838 11.623 2.165 -0.1547 0.2043 0.1197 26416TIP3 H135822 3.788 11.545 2.189 -0.1655 0.6722 1.7976 26416TIP3 H235823 3.818 11.686 2.235 0.6254 1.3651 -0.6631 26417TIP3 OH235824 2.784 11.691 3.289 -0.9652 0.3242 -0.0462 26417TIP3 H135825 2.864 11.698 3.237 -0.5864 -2.8908 -0.1365 26417TIP3 H235826 2.750 11.780 3.295 1.8495 1.5818 -1.2127 26418TIP3 OH235827 2.042 10.663 3.663 -0.1334 1.0737 -0.4017 26418TIP3 H135828 2.043 10.752 3.626 1.3523 0.9036 -0.8263 26418TIP3 H235829 2.133 10.635 3.661 -0.8071 -1.3277 -2.3767 26419TIP3 OH235830 3.749 9.118 9.391 -0.1664 -0.5003 -0.0242 26419TIP3 H135831 3.687 9.056 9.428 -0.3405 -0.8139 -0.8341 26419TIP3 H235832 3.738 9.197 9.445 -1.3185 -0.5197 -0.2015 26420TIP3 OH235833 9.383 0.326 9.610 0.6913 0.1018 0.7593 26420TIP3 H135834 9.465 0.356 9.650 0.5192 3.3398 -0.9515 26420TIP3 H235835 9.401 0.326 9.516 -0.4541 -2.1181 0.4769 26421TIP3 OH235836 9.738 5.691 4.320 -0.1123 -0.4468 -0.0955 26421TIP3 H135837 9.663 5.737 4.357 -0.6411 -1.8165 0.6401 26421TIP3 H235838 9.706 5.653 4.238 -0.1678 -0.8580 0.1138 26422TIP3 OH235839 1.930 6.590 3.583 -0.1617 0.2635 -0.3406 26422TIP3 H135840 1.966 6.673 3.615 1.5998 -0.3850 -0.5426 26422TIP3 H235841 1.849 6.614 3.538 -0.3572 1.7075 0.7221 26423TIP3 OH235842 9.586 0.233 10.055 0.2418 -0.1920 -0.2893 26423TIP3 H135843 9.564 0.198 10.142 -0.7266 -0.9243 -0.8203 26423TIP3 H235844 9.510 0.286 10.031 0.3004 -0.3845 -0.8994 26424TIP3 OH235845 4.687 6.816 8.611 0.1585 0.4857 -0.7292 26424TIP3 H135846 4.731 6.731 8.611 2.3931 1.5493 1.0233 26424TIP3 H235847 4.600 6.797 8.647 -0.1496 -1.3523 -2.3078 26425TIP3 OH235848 6.988 11.179 2.393 0.5166 0.1884 -0.7101 26425TIP3 H135849 7.022 11.095 2.422 0.4701 0.8485 1.3992 26425TIP3 H235850 7.063 11.239 2.398 0.2443 0.5556 -0.9363 26426TIP3 OH235851 6.203 1.227 11.326 -0.0933 0.3430 -0.0699 26426TIP3 H135852 6.152 1.181 11.259 -0.7042 -0.6018 1.0089 26426TIP3 H235853 6.140 1.284 11.370 0.1750 0.5297 0.0792 26427TIP3 OH235854 1.158 0.912 8.602 -0.4160 -0.7093 -0.3947 26427TIP3 H135855 1.117 0.956 8.528 -0.2338 0.7184 0.3128 26427TIP3 H235856 1.251 0.908 8.580 -0.1374 0.9696 0.2983 26428TIP3 OH235857 6.403 7.533 2.768 -0.5443 0.2537 0.1336 26428TIP3 H135858 6.423 7.440 2.773 2.4996 0.8353 0.5412 26428TIP3 H235859 6.326 7.544 2.824 -0.6772 -1.9365 0.4487 26429TIP3 OH235860 2.316 4.246 1.542 0.8297 -0.1145 -0.2180 26429TIP3 H135861 2.373 4.171 1.557 1.0314 -0.4771 -2.5495 26429TIP3 H235862 2.337 4.277 1.454 -1.2610 0.8958 -0.4417 26430TIP3 OH235863 3.623 9.217 1.966 0.1861 0.0970 0.7356 26430TIP3 H135864 3.662 9.305 1.973 -1.9955 1.4138 -1.7773 26430TIP3 H235865 3.537 9.226 2.006 -0.1237 -0.8379 0.3035 26431TIP3 OH235866 10.774 0.093 4.494 0.8748 -0.0485 -0.6558 26431TIP3 H135867 10.837 0.068 4.561 0.5714 -0.3872 -0.4918 26431TIP3 H235868 10.691 0.057 4.525 0.8604 -0.8125 -1.5568 26432TIP3 OH235869 4.773 2.308 8.436 0.2152 -0.2779 -0.5288 26432TIP3 H135870 4.815 2.286 8.519 -0.9912 1.2700 0.5397 26432TIP3 H235871 4.755 2.223 8.395 0.2205 -1.0980 1.1083 26433TIP3 OH235872 4.986 0.788 0.165 -0.0785 0.6212 -0.5991 26433TIP3 H135873 4.983 0.719 0.099 1.7782 -0.8818 0.7500 26433TIP3 H235874 4.940 0.751 0.241 0.2022 1.2055 -0.1344 26434TIP3 OH235875 4.985 7.126 2.990 0.1761 0.0434 -0.1371 26434TIP3 H135876 4.967 7.114 2.897 -0.8599 1.5338 -0.1608 26434TIP3 H235877 4.902 7.103 3.033 0.3236 0.3633 0.3278 26435TIP3 OH235878 9.325 3.785 3.703 0.2678 0.9401 0.7612 26435TIP3 H135879 9.415 3.761 3.682 0.0856 1.3797 -0.5851 26435TIP3 H235880 9.325 3.880 3.702 -0.0286 0.9656 1.6696 26436TIP3 OH235881 3.634 0.788 3.199 -0.2463 -0.6514 -0.1744 26436TIP3 H135882 3.665 0.697 3.200 -2.1104 -1.3662 -1.4052 26436TIP3 H235883 3.539 0.780 3.188 -0.6922 1.4307 1.6352 26437TIP3 OH235884 11.570 1.915 3.383 -0.0168 0.1515 -0.2557 26437TIP3 H135885 11.524 1.998 3.372 -1.0291 -0.4323 -0.5825 26437TIP3 H235886 11.574 1.879 3.295 -0.8514 -0.7875 0.0744 26438TIP3 OH235887 1.850 2.754 0.506 -0.1289 -0.2039 0.1013 26438TIP3 H135888 1.847 2.833 0.452 -2.5949 -1.3990 -1.6977 26438TIP3 H235889 1.914 2.774 0.574 -0.1169 3.0504 -0.6999 26439TIP3 OH235890 6.533 11.896 9.284 -0.2734 -0.5089 0.0590 26439TIP3 H135891 6.578 11.872 9.203 0.4350 0.9729 -0.0126 26439TIP3 H235892 6.460 11.950 9.255 -1.3731 -1.8235 0.2745 26440TIP3 OH235893 9.504 9.217 11.809 -0.5738 -0.2860 -0.6643 26440TIP3 H135894 9.497 9.128 11.773 -3.5939 -0.5569 0.3186 26440TIP3 H235895 9.449 9.270 11.751 0.8539 0.9067 -0.9766 26441TIP3 OH235896 0.166 5.088 1.071 -0.3279 0.6544 -0.0313 26441TIP3 H135897 0.254 5.054 1.061 -1.5127 -2.4923 -0.9078 26441TIP3 H235898 0.141 5.116 0.983 -0.4860 0.7837 0.0543 26442TIP3 OH235899 2.538 6.669 10.751 -0.4500 0.3257 0.1282 26442TIP3 H135900 2.451 6.698 10.723 -0.7096 0.0004 0.5859 26442TIP3 H235901 2.592 6.676 10.672 -1.2264 -0.8080 -0.5348 26443TIP3 OH235902 2.560 10.140 9.840 -0.0276 0.5637 -0.2784 26443TIP3 H135903 2.632 10.089 9.876 -1.6668 -0.4859 1.6968 26443TIP3 H235904 2.489 10.077 9.826 -0.6278 1.5602 -2.1600 26444TIP3 OH235905 10.617 2.350 11.776 0.6099 0.3867 -0.1778 26444TIP3 H135906 10.535 2.317 11.812 -0.7723 2.3879 -1.2785 26444TIP3 H235907 10.661 2.392 11.850 0.1858 0.1438 0.2190 26445TIP3 OH235908 7.569 1.992 8.585 -0.8228 0.6021 0.4036 26445TIP3 H135909 7.590 1.901 8.607 0.2690 1.0750 1.4229 26445TIP3 H235910 7.502 1.985 8.516 0.0016 -0.9739 -0.2968 26446TIP3 OH235911 7.487 10.061 8.552 -0.3168 0.0400 -0.4536 26446TIP3 H135912 7.479 10.092 8.462 -1.5701 1.5921 0.1444 26446TIP3 H235913 7.556 10.116 8.590 -0.3931 -0.0278 -0.2185 26447TIP3 OH235914 7.541 6.916 8.033 -0.2941 -0.7387 -0.4139 26447TIP3 H135915 7.505 6.997 7.995 -6.4964 -3.5696 -1.8513 26447TIP3 H235916 7.589 6.875 7.961 0.5503 0.3579 -0.5058 26448TIP3 OH235917 11.104 5.274 8.377 0.3066 0.0479 -0.4625 26448TIP3 H135918 11.162 5.203 8.351 -0.1228 -0.7352 0.6644 26448TIP3 H235919 11.022 5.230 8.401 0.1594 0.8758 0.6085 26449TIP3 OH235920 6.262 10.811 12.216 0.0032 0.0600 -0.1337 26449TIP3 H135921 6.282 10.867 12.291 1.5429 -0.0883 -0.4001 26449TIP3 H235922 6.307 10.729 12.236 -2.3814 -1.2248 0.3556 26450TIP3 OH235923 10.561 2.835 4.625 0.2714 -0.2489 -0.0013 26450TIP3 H135924 10.535 2.774 4.694 -0.2909 0.2152 0.2018 26450TIP3 H235925 10.607 2.781 4.561 1.6513 -0.5477 1.1830 26451TIP3 OH235926 9.964 0.735 8.985 0.1958 -0.1139 -0.4157 26451TIP3 H135927 9.940 0.673 8.917 -1.3081 -1.7433 1.4652 26451TIP3 H235928 9.988 0.815 8.938 -0.4474 -1.2456 -2.8181 26452TIP3 OH235929 5.928 9.173 2.977 -0.0060 -0.1330 0.2336 26452TIP3 H135930 5.920 9.208 3.066 1.5997 -2.2717 1.3340 26452TIP3 H235931 5.966 9.086 2.989 -0.6625 -0.9015 -2.5143 26453TIP3 OH235932 9.743 0.462 2.209 0.7603 -0.2075 0.6138 26453TIP3 H135933 9.727 0.373 2.176 0.8352 0.0757 -0.2021 26453TIP3 H235934 9.822 0.454 2.262 2.8177 -0.0219 -2.1911 26454TIP3 OH235935 3.998 11.423 3.374 -0.0402 -0.0369 0.1098 26454TIP3 H135936 4.085 11.462 3.382 0.1244 -0.3521 -0.1318 26454TIP3 H235937 3.953 11.451 3.454 0.4364 -0.2573 0.4650 26455TIP3 OH235938 11.753 7.618 3.959 -0.0616 0.6399 -0.1497 26455TIP3 H135939 11.778 7.703 3.996 1.1321 -0.4114 1.6172 26455TIP3 H235940 11.658 7.615 3.967 -0.0659 1.5833 0.2832 26456TIP3 OH235941 9.536 5.817 0.059 -1.0144 -0.1891 0.2650 26456TIP3 H135942 9.542 5.821 0.154 -0.1620 1.9686 0.1676 26456TIP3 H235943 9.609 5.871 0.028 -1.6969 -0.2814 -1.6113 26457TIP3 OH235944 2.612 11.775 1.614 0.7943 -0.6282 -0.2476 26457TIP3 H135945 2.517 11.787 1.611 0.4904 -2.5234 0.2983 26457TIP3 H235946 2.635 11.742 1.527 1.0591 0.3589 -0.5637 26458TIP3 OH235947 1.692 8.313 12.242 0.0484 -0.1721 -0.6142 26458TIP3 H135948 1.710 8.219 12.244 0.4571 -0.0859 -0.0888 26458TIP3 H235949 1.679 8.338 12.333 -1.3786 0.0461 -0.8489 26459TIP3 OH235950 9.931 8.987 12.119 0.0785 0.4015 0.5299 26459TIP3 H135951 9.865 8.918 12.116 0.6987 -0.1611 -0.8868 26459TIP3 H235952 9.987 8.971 12.043 0.7593 1.9472 0.6549 26460TIP3 OH235953 10.319 4.634 0.161 0.3186 0.2542 0.0210 26460TIP3 H135954 10.395 4.586 0.192 -0.3923 -0.4227 0.7833 26460TIP3 H235955 10.354 4.717 0.128 1.3048 0.2740 1.0492 26461TIP3 OH235956 7.560 4.402 2.211 -0.4156 0.3105 0.1311 26461TIP3 H135957 7.587 4.466 2.277 0.6740 -0.7869 0.8018 26461TIP3 H235958 7.471 4.376 2.236 0.2944 -0.7204 1.7104 26462TIP3 OH235959 1.861 10.993 9.439 0.4105 -0.6512 0.4489 26462TIP3 H135960 1.956 10.983 9.438 0.4493 -0.4932 1.2966 26462TIP3 H235961 1.828 10.908 9.467 0.1399 -1.4633 -2.1037 26463TIP3 OH235962 3.245 4.576 12.128 0.0034 0.0166 0.3005 26463TIP3 H135963 3.227 4.643 12.062 -0.2565 -0.0858 0.2692 26463TIP3 H235964 3.315 4.523 12.089 -1.3632 -1.1461 -0.6831 26464TIP3 OH235965 10.145 2.144 2.899 0.3284 -0.0673 0.2676 26464TIP3 H135966 10.074 2.208 2.900 -0.7402 -1.2161 0.4170 26464TIP3 H235967 10.190 2.160 2.815 0.4209 1.1910 0.5287 26465TIP3 OH235968 9.520 9.999 12.722 -0.0100 -0.8705 0.3845 26465TIP3 H135969 9.601 10.040 12.752 -1.2354 0.2057 2.4309 26465TIP3 H235970 9.451 10.041 12.773 -2.0544 -0.7526 -2.2395 26466TIP3 OH235971 6.757 9.796 9.314 -0.2544 0.6782 -0.1764 26466TIP3 H135972 6.763 9.722 9.253 0.1773 0.7460 -0.2183 26466TIP3 H235973 6.665 9.822 9.310 -0.8019 -0.9049 1.0685 26467TIP3 OH235974 9.468 3.879 12.760 -0.5718 0.4556 -0.2301 26467TIP3 H135975 9.387 3.873 12.810 0.7429 -1.6426 1.8512 26467TIP3 H235976 9.530 3.921 12.820 0.3294 0.5011 -1.1632 26468TIP3 OH235977 7.764 10.220 12.952 -0.2712 -0.0103 0.7099 26468TIP3 H135978 7.697 10.288 12.950 -0.7656 -0.5068 0.0138 26468TIP3 H235979 7.812 10.232 12.870 -0.1052 -0.2505 0.7708 26469TIP3 OH235980 0.983 2.345 9.403 -0.1478 -0.2112 0.6783 26469TIP3 H135981 1.041 2.374 9.333 -0.4336 -0.3193 0.3915 26469TIP3 H235982 0.968 2.252 9.383 -0.6487 -0.1126 0.5824 26470TIP3 OH235983 8.251 3.951 11.058 0.1657 0.5432 0.1347 26470TIP3 H135984 8.218 3.862 11.075 -1.8819 1.1133 -0.5389 26470TIP3 H235985 8.208 4.005 11.125 0.0769 1.2585 -0.4893 26471TIP3 OH235986 8.810 6.754 11.317 0.1403 -0.5680 0.5809 26471TIP3 H135987 8.832 6.809 11.393 -0.9648 -0.8455 1.1274 26471TIP3 H235988 8.869 6.679 11.325 0.8615 -0.0306 0.4768 26472TIP3 OH235989 10.815 11.746 11.047 -0.6537 0.0051 -0.6738 26472TIP3 H135990 10.767 11.732 11.129 -0.2414 -2.6996 -0.7756 26472TIP3 H235991 10.893 11.795 11.073 0.2735 -2.1307 0.9444 26473TIP3 OH235992 11.308 3.450 0.232 -0.0499 1.2130 0.3061 26473TIP3 H135993 11.231 3.507 0.233 -0.3694 0.7941 -0.2710 26473TIP3 H235994 11.279 3.370 0.275 -0.1280 0.8092 -0.4939 26474TIP3 OH235995 11.078 6.158 3.735 -0.0881 0.5498 -0.1443 26474TIP3 H135996 11.035 6.085 3.689 0.5954 -0.5084 0.8316 26474TIP3 H235997 11.171 6.137 3.731 -0.0127 0.3578 1.7863 26475TIP3 OH235998 8.512 6.527 0.563 0.0965 0.3098 0.8472 26475TIP3 H135999 8.598 6.486 0.557 0.8646 1.8760 0.4017 26475TIP3 H236000 8.449 6.455 0.558 1.3521 -0.7549 -0.2239 26476TIP3 OH236001 0.713 4.145 8.113 0.7564 0.3790 -0.1171 26476TIP3 H136002 0.753 4.078 8.058 -0.9054 -1.9162 1.2605 26476TIP3 H236003 0.643 4.181 8.059 0.4430 -0.3892 -0.2403 26477TIP3 OH236004 1.300 10.500 2.690 -0.2582 0.1328 0.2097 26477TIP3 H136005 1.294 10.413 2.730 2.6195 0.0171 0.5908 26477TIP3 H236006 1.241 10.554 2.743 -0.6758 -1.1844 1.1462 26478TIP3 OH236007 4.634 3.547 0.812 -0.6923 0.1359 -0.0979 26478TIP3 H136008 4.556 3.536 0.758 -0.7814 0.9951 -0.1554 26478TIP3 H236009 4.692 3.603 0.760 0.0383 -0.6307 -0.1276 26479TIP3 OH236010 10.378 10.155 3.394 -0.2878 0.0770 0.1188 26479TIP3 H136011 10.471 10.173 3.407 -0.2348 -1.1784 1.8970 26479TIP3 H236012 10.373 10.059 3.389 -1.3493 0.1809 -1.3337 26480TIP3 OH236013 5.099 3.553 2.436 0.5224 0.4400 -0.1751 26480TIP3 H136014 5.049 3.498 2.496 -0.0334 0.9667 -0.1527 26480TIP3 H236015 5.085 3.513 2.350 0.2047 0.4816 -0.1444 26481TIP3 OH236016 5.452 9.447 9.147 -0.6151 -0.3423 0.2556 26481TIP3 H136017 5.461 9.529 9.098 1.6083 -1.1261 -0.8095 26481TIP3 H236018 5.474 9.379 9.083 0.0744 -1.5647 1.7373 26482TIP3 OH236019 9.076 2.244 1.491 0.1153 0.4088 0.2224 26482TIP3 H136020 9.150 2.301 1.513 -0.4570 0.5999 1.7559 26482TIP3 H236021 9.031 2.290 1.420 1.8605 -0.0728 -1.2665 26483TIP3 OH236022 8.340 7.450 2.505 -0.2283 0.0807 -0.3282 26483TIP3 H136023 8.367 7.538 2.480 0.8134 0.0569 0.6071 26483TIP3 H236024 8.265 7.431 2.450 1.0023 0.5952 -2.2952 26484TIP3 OH236025 3.921 8.384 4.169 -0.0384 0.3048 0.1717 26484TIP3 H136026 4.010 8.387 4.205 0.0170 -1.1600 0.1935 26484TIP3 H236027 3.927 8.328 4.092 -0.6066 1.6480 -0.8910 26485TIP3 OH236028 1.254 3.076 2.530 0.3562 -0.4149 -0.1805 26485TIP3 H136029 1.315 3.145 2.502 1.1952 -1.8057 -1.9593 26485TIP3 H236030 1.288 3.046 2.614 1.1999 -0.1064 -0.4086 26486TIP3 OH236031 11.393 4.277 8.891 -0.0704 0.4905 -0.2228 26486TIP3 H136032 11.393 4.344 8.823 -0.3919 -0.0243 -0.7376 26486TIP3 H236033 11.301 4.265 8.913 -0.1307 -0.6022 -0.9754 26487TIP3 OH236034 3.214 9.147 0.905 -0.7799 0.0032 -0.3370 26487TIP3 H136035 3.137 9.130 0.851 -1.1181 0.0494 0.1274 26487TIP3 H236036 3.208 9.084 0.976 -1.5603 1.4308 0.9024 26488TIP3 OH236037 7.225 6.948 4.286 0.4090 0.5885 -0.1349 26488TIP3 H136038 7.271 6.961 4.369 0.6823 2.0807 -0.5050 26488TIP3 H236039 7.153 7.010 4.288 -1.0877 -1.0849 0.0333 26489TIP3 OH236040 1.812 2.758 12.495 -0.3544 0.1162 -0.5714 26489TIP3 H136041 1.860 2.840 12.505 -0.1199 -0.1146 0.2259 26489TIP3 H236042 1.754 2.755 12.571 0.5263 -1.0530 0.0876 26490TIP3 OH236043 5.751 6.739 3.302 0.3795 0.3260 0.5515 26490TIP3 H136044 5.841 6.770 3.289 -0.2200 0.9349 -3.1778 26490TIP3 H236045 5.760 6.644 3.315 1.5741 -0.2273 -3.0547 26491TIP3 OH236046 0.181 1.385 3.265 0.3413 0.5691 0.4303 26491TIP3 H136047 0.259 1.390 3.321 -0.3926 1.4758 1.4020 26491TIP3 H236048 0.146 1.474 3.265 -1.4148 -0.1000 1.0431 26492TIP3 OH236049 4.182 0.725 11.007 -0.1665 -0.3011 0.1402 26492TIP3 H136050 4.226 0.794 10.958 -0.3539 -0.8184 -0.7905 26492TIP3 H236051 4.145 0.769 11.084 0.5944 0.4267 0.0974 26493TIP3 OH236052 2.465 5.788 0.258 0.0680 0.0141 -0.3493 26493TIP3 H136053 2.397 5.849 0.230 0.4908 -0.8235 -3.7084 26493TIP3 H236054 2.542 5.843 0.275 -0.5931 0.7041 0.4676 26494TIP3 OH236055 5.589 0.781 1.582 -0.3888 0.0614 0.0866 26494TIP3 H136056 5.624 0.741 1.661 1.1633 1.5896 0.2151 26494TIP3 H236057 5.579 0.707 1.521 1.6615 -0.6647 0.5550 26495TIP3 OH236058 7.015 1.182 9.923 0.3176 -0.3381 -0.2398 26495TIP3 H136059 7.098 1.207 9.965 -0.4611 -0.3269 1.3764 26495TIP3 H236060 6.972 1.265 9.906 -0.7984 -0.3508 2.0589 26496TIP3 OH236061 7.082 4.096 11.028 0.3605 0.4321 -0.4579 26496TIP3 H136062 7.048 4.093 11.117 1.3872 -0.6604 -0.0717 26496TIP3 H236063 7.161 4.150 11.034 -0.0087 1.0320 -0.8807 26497TIP3 OH236064 1.608 10.043 9.327 0.0871 -0.1393 0.2406 26497TIP3 H136065 1.567 10.022 9.243 0.6496 -3.8310 0.7418 26497TIP3 H236066 1.694 10.078 9.304 0.5944 -1.9597 -0.7739 26498TIP3 OH236067 3.189 1.712 3.264 -0.5779 0.1788 0.0903 26498TIP3 H136068 3.241 1.636 3.291 0.5643 0.4058 -1.2997 26498TIP3 H236069 3.136 1.680 3.191 -1.0607 0.3994 0.3418 26499TIP3 OH236070 1.181 6.898 0.443 0.7143 0.1210 -0.1423 26499TIP3 H136071 1.181 6.817 0.493 -0.0616 0.0028 -0.3207 26499TIP3 H236072 1.093 6.904 0.407 0.8360 0.9245 -0.3282 26500TIP3 OH236073 5.839 7.007 9.283 0.4428 0.3005 -0.0523 26500TIP3 H136074 5.888 6.937 9.239 0.9668 0.2028 0.6643 26500TIP3 H236075 5.906 7.060 9.327 -0.0152 0.7672 0.0986 26501TIP3 OH236076 9.134 8.644 1.074 0.2818 -0.6579 -1.1993 26501TIP3 H136077 9.175 8.627 1.158 -1.1209 0.2866 -0.2710 26501TIP3 H236078 9.196 8.699 1.027 0.3309 0.3200 -0.0417 26502TIP3 OH236079 1.785 0.714 4.264 -0.3479 0.7430 -1.1512 26502TIP3 H136080 1.760 0.738 4.354 -1.6888 3.2775 -2.1038 26502TIP3 H236081 1.875 0.747 4.255 0.1552 -0.3921 -0.4754 26503TIP3 OH236082 1.366 3.447 12.181 0.1040 0.2199 -0.3189 26503TIP3 H136083 1.370 3.499 12.261 -1.7043 -3.3224 2.3615 26503TIP3 H236084 1.293 3.485 12.132 -2.8414 -0.9699 2.7245 26504TIP3 OH236085 0.622 0.301 0.417 0.7785 -0.7459 0.1322 26504TIP3 H136086 0.534 0.317 0.450 1.0642 -0.3543 0.7140 26504TIP3 H236087 0.678 0.299 0.495 1.4517 0.1713 -0.3043 26505TIP3 OH236088 0.995 8.153 12.225 0.2861 -0.5834 0.4176 26505TIP3 H136089 0.991 8.059 12.241 0.3535 -0.5638 0.5521 26505TIP3 H236090 0.959 8.165 12.137 -2.1449 -0.4846 1.3581 26506TIP3 OH236091 1.241 7.725 3.591 0.6840 -0.0852 -0.0001 26506TIP3 H136092 1.219 7.794 3.653 -2.3676 -0.6501 -0.3218 26506TIP3 H236093 1.276 7.772 3.515 0.1775 0.9841 0.4023 26507TIP3 OH236094 7.560 6.257 0.623 0.1272 0.2505 1.1412 26507TIP3 H136095 7.479 6.214 0.650 -0.7034 0.2662 -1.0868 26507TIP3 H236096 7.602 6.283 0.705 -1.9119 -0.1325 2.3839 26508TIP3 OH236097 2.293 6.487 9.044 -0.3413 -0.0134 -0.0050 26508TIP3 H136098 2.301 6.539 8.964 2.0775 1.6637 1.2112 26508TIP3 H236099 2.238 6.540 9.102 -0.5102 -0.3238 0.1248 26509TIP3 OH236100 8.235 7.590 11.520 0.7891 -0.1784 0.4269 26509TIP3 H136101 8.277 7.632 11.446 0.8155 0.7766 0.9707 26509TIP3 H236102 8.284 7.620 11.597 0.6750 -1.0352 0.8468 26510TIP3 OH236103 3.562 7.989 11.580 0.1693 -0.2880 0.1079 26510TIP3 H136104 3.587 7.934 11.654 1.4849 0.2988 0.1114 26510TIP3 H236105 3.473 8.018 11.601 -0.3993 -2.0214 0.3183 26511TIP3 OH236106 -0.006 1.155 9.947 0.1044 0.6344 0.1849 26511TIP3 H136107 -0.030 1.245 9.966 -0.0792 1.0437 -1.7627 26511TIP3 H236108 0.083 1.161 9.912 0.8321 -0.1890 1.7902 26512TIP3 OH236109 3.721 9.701 0.705 -0.3902 0.1638 -0.5780 26512TIP3 H136110 3.769 9.684 0.624 -1.0494 0.2834 -0.9966 26512TIP3 H236111 3.657 9.630 0.710 -2.5952 1.9558 -1.8941 26513TIP3 OH236112 7.503 5.682 10.058 0.5482 -0.1655 -0.4921 26513TIP3 H136113 7.540 5.748 10.117 -0.5660 0.8227 -0.8682 26513TIP3 H236114 7.514 5.719 9.971 0.0844 -0.5563 -0.7206 26514TIP3 OH236115 4.647 11.830 11.389 0.6196 -0.6403 -0.1782 26514TIP3 H136116 4.719 11.890 11.370 -0.6387 1.7475 1.9437 26514TIP3 H236117 4.687 11.762 11.444 1.5779 -0.2371 -0.3563 26515TIP3 OH236118 2.446 7.954 2.361 -0.3571 0.0288 0.3555 26515TIP3 H136119 2.466 8.028 2.304 -0.0983 0.3194 0.8212 26515TIP3 H236120 2.384 7.989 2.425 -0.7139 -0.3180 0.2023 26516TIP3 OH236121 10.208 3.716 8.986 -0.0090 0.3347 0.3699 26516TIP3 H136122 10.235 3.631 8.950 -1.4098 -0.7573 1.7776 26516TIP3 H236123 10.265 3.728 9.062 -0.1774 0.4076 0.4829 26517TIP3 OH236124 1.815 5.094 3.708 0.5869 -0.2601 0.2599 26517TIP3 H136125 1.833 5.059 3.621 -0.7897 -1.6108 0.4841 26517TIP3 H236126 1.740 5.044 3.740 -0.8463 2.1742 1.0537 26518TIP3 OH236127 3.356 7.136 9.205 0.2034 0.3735 0.2158 26518TIP3 H136128 3.445 7.102 9.197 0.9276 1.4434 2.7967 26518TIP3 H236129 3.354 7.214 9.149 0.4520 -0.3701 -0.8512 26519TIP3 OH236130 10.071 5.224 3.239 -0.1952 0.4872 -0.1716 26519TIP3 H136131 10.068 5.170 3.161 0.8620 0.0341 0.0912 26519TIP3 H236132 10.017 5.177 3.303 -1.3381 1.0269 -0.7059 26520TIP3 OH236133 7.159 10.416 7.898 0.0208 -0.4629 -0.0483 26520TIP3 H136134 7.097 10.361 7.849 1.8987 -0.2942 -2.8722 26520TIP3 H236135 7.235 10.360 7.911 0.8084 0.5339 -0.2616 26521TIP3 OH236136 5.202 7.377 11.895 0.1081 -0.1801 0.4404 26521TIP3 H136137 5.117 7.343 11.870 1.1702 -1.3466 -1.8831 26521TIP3 H236138 5.256 7.299 11.911 0.8525 0.5278 1.5656 26522TIP3 OH236139 6.992 1.609 11.184 -0.2778 0.3973 0.1684 26522TIP3 H136140 6.914 1.664 11.176 -0.8417 -0.5542 -1.3011 26522TIP3 H236141 7.065 1.672 11.187 -0.9276 1.2633 -1.0114 26523TIP3 OH236142 1.146 11.053 2.859 0.3881 0.3154 0.3104 26523TIP3 H136143 1.218 11.112 2.881 0.2744 0.3640 0.5630 26523TIP3 H236144 1.088 11.106 2.803 0.7973 0.1154 -0.3090 26524TIP3 OH236145 6.533 0.904 10.914 0.4307 0.4242 -0.2461 26524TIP3 H136146 6.461 0.867 10.862 1.2768 0.1156 -1.2304 26524TIP3 H236147 6.495 0.980 10.958 -0.5302 0.1853 -0.6399 26525TIP3 OH236148 9.402 6.841 8.142 -0.0139 0.2077 0.6485 26525TIP3 H136149 9.398 6.747 8.160 1.8603 0.2453 1.4398 26525TIP3 H236150 9.448 6.878 8.217 1.9768 1.3207 -1.0102 26526TIP3 OH236151 9.418 6.682 9.827 0.3047 -0.2698 -0.1255 26526TIP3 H136152 9.381 6.720 9.907 0.7379 1.5920 -0.7506 26526TIP3 H236153 9.454 6.757 9.780 0.1911 -1.3483 -2.0127 26527TIP3 OH236154 2.074 5.177 10.590 0.2630 0.5007 0.3099 26527TIP3 H136155 2.139 5.171 10.660 0.9002 0.7893 -0.2481 26527TIP3 H236156 2.049 5.086 10.573 0.3495 0.4053 0.6810 26528TIP3 OH236157 11.145 8.173 0.270 0.0114 -0.1645 -1.1744 26528TIP3 H136158 11.083 8.105 0.294 1.9199 -1.8686 -0.8133 26528TIP3 H236159 11.199 8.186 0.348 -0.3549 1.8650 -1.2060 26529TIP3 OH236160 9.468 6.504 1.069 0.5479 -0.8181 0.3152 26529TIP3 H136161 9.427 6.445 1.004 0.2538 0.8033 -1.0446 26529TIP3 H236162 9.434 6.591 1.046 2.8454 0.2422 0.7166 26530TIP3 OH236163 2.841 9.514 4.642 0.0364 0.2077 -0.0277 26530TIP3 H136164 2.757 9.544 4.608 0.4187 0.4422 -0.7861 26530TIP3 H236165 2.844 9.421 4.621 -0.4626 -0.0369 0.9105 26531TIP3 OH236166 5.040 11.609 1.819 -0.3106 -0.3287 0.1747 26531TIP3 H136167 5.081 11.688 1.783 0.0049 -0.2861 0.6047 26531TIP3 H236168 4.953 11.638 1.847 -0.3151 -0.2078 0.0366 26532TIP3 OH236169 1.365 8.554 10.140 -0.1898 0.1861 0.5210 26532TIP3 H136170 1.394 8.644 10.123 1.1373 -0.1991 0.6739 26532TIP3 H236171 1.437 8.499 10.110 -0.8714 -0.8225 0.6848 26533TIP3 OH236172 8.705 0.271 0.841 0.1262 -0.1141 0.1045 26533TIP3 H136173 8.649 0.234 0.909 1.5046 1.9109 2.5451 26533TIP3 H236174 8.649 0.334 0.795 -0.2490 0.2285 1.0020 26534TIP3 OH236175 6.229 8.149 11.938 -0.4458 -0.0892 0.1243 26534TIP3 H136176 6.195 8.225 11.890 -0.9295 -0.1608 0.3511 26534TIP3 H236177 6.291 8.187 12.001 1.0205 -0.0854 -1.2567 26535TIP3 OH236178 9.755 11.571 1.379 -0.5144 0.7706 0.4790 26535TIP3 H136179 9.743 11.610 1.466 1.8891 2.2077 0.2712 26535TIP3 H236180 9.769 11.478 1.396 0.4851 1.1142 1.7382 26536TIP3 OH236181 0.698 5.679 2.783 0.6516 0.3491 -0.2638 26536TIP3 H136182 0.713 5.644 2.871 2.0039 0.8199 -0.2975 26536TIP3 H236183 0.753 5.626 2.726 -0.9661 -0.6294 -1.0140 26537TIP3 OH236184 6.057 4.764 10.365 0.1896 -0.3321 -0.0853 26537TIP3 H136185 6.120 4.729 10.302 0.3897 1.2082 -0.8000 26537TIP3 H236186 5.973 4.729 10.337 0.2572 0.4112 -1.3181 26538TIP3 OH236187 6.636 9.803 0.633 0.6379 0.0938 -0.3122 26538TIP3 H136188 6.694 9.746 0.582 2.2536 1.0533 0.3646 26538TIP3 H236189 6.613 9.751 0.710 0.6446 -0.2895 -0.5661 26539TIP3 OH236190 7.803 10.633 9.977 0.0745 -0.1328 -0.3217 26539TIP3 H136191 7.770 10.569 9.914 -1.1371 1.4558 -1.3921 26539TIP3 H236192 7.724 10.673 10.014 0.7856 -0.3242 1.4909 26540TIP3 OH236193 11.663 2.970 7.977 -0.1905 0.7174 -0.5202 26540TIP3 H136194 11.660 2.905 7.907 -1.3553 2.2472 -1.9800 26540TIP3 H236195 11.607 2.935 8.046 -0.0324 -0.2391 -0.8636 26541TIP3 OH236196 1.239 1.957 2.316 0.3996 -0.1641 0.4315 26541TIP3 H136197 1.300 1.883 2.312 0.0574 -0.4133 -0.3033 26541TIP3 H236198 1.286 2.029 2.273 -0.5535 -0.9030 -2.0224 26542TIP3 OH236199 8.921 7.232 3.166 1.2748 0.3232 -0.4592 26542TIP3 H136200 8.934 7.326 3.181 0.8638 0.5097 -1.2002 26542TIP3 H236201 8.858 7.228 3.094 -1.3785 -0.5222 1.7227 26543TIP3 OH236202 0.448 11.150 4.806 0.8057 0.8994 -0.0110 26543TIP3 H136203 0.388 11.225 4.804 1.9817 1.9341 1.1887 26543TIP3 H236204 0.487 11.148 4.719 -0.5424 0.5417 -0.6318 26544TIP3 OH236205 1.555 8.023 1.117 -0.5216 -0.7544 -0.6923 26544TIP3 H136206 1.644 7.987 1.121 0.3932 1.4608 0.8426 26544TIP3 H236207 1.551 8.064 1.030 0.5416 0.4140 -0.2234 26545TIP3 OH236208 4.743 2.581 8.422 0.1553 -0.7264 -0.4362 26545TIP3 H136209 4.755 2.597 8.328 -2.0715 -0.3992 -0.7417 26545TIP3 H236210 4.729 2.487 8.429 1.7675 -0.9682 -0.2086 26546TIP3 OH236211 4.700 3.299 2.920 -0.0859 -0.1386 0.2139 26546TIP3 H136212 4.638 3.315 2.991 -1.5608 0.5519 -1.1622 26546TIP3 H236213 4.648 3.310 2.840 1.5115 -0.8757 -0.9850 26547TIP3 OH236214 7.851 4.934 2.763 0.0924 0.2608 0.0138 26547TIP3 H136215 7.927 4.958 2.815 -0.0531 0.1502 0.2789 26547TIP3 H236216 7.862 4.840 2.746 1.8901 0.8839 -3.0177 26548TIP3 OH236217 10.866 2.109 1.567 -0.1909 -0.5426 0.1509 26548TIP3 H136218 10.915 2.184 1.533 -0.6887 -0.2627 0.0320 26548TIP3 H236219 10.843 2.058 1.490 -1.6488 0.2930 -0.0099 26549TIP3 OH236220 5.527 10.601 9.453 -0.0088 0.4055 -0.6304 26549TIP3 H136221 5.458 10.667 9.444 -0.2933 0.1736 -0.1900 26549TIP3 H236222 5.608 10.649 9.437 0.0000 1.4368 2.0426 26550TIP3 OH236223 7.303 4.900 1.844 -0.1210 0.8160 -0.8403 26550TIP3 H136224 7.212 4.911 1.817 0.0706 0.5264 -1.6257 26550TIP3 H236225 7.342 4.845 1.776 0.5771 0.7201 -0.3757 26551TIP3 OH236226 0.331 4.316 12.406 0.3789 -0.1619 -0.5128 26551TIP3 H136227 0.305 4.398 12.447 0.4261 -0.1493 -0.5082 26551TIP3 H236228 0.418 4.334 12.369 1.6439 -1.0059 1.8332 26552TIP3 OH236229 5.617 3.324 0.791 -0.0313 0.6840 -0.4266 26552TIP3 H136230 5.642 3.308 0.700 -1.1725 -1.6889 -0.4043 26552TIP3 H236231 5.587 3.239 0.823 -0.8152 1.7155 1.8149 26553TIP3 OH236232 8.569 5.097 11.226 0.2019 -0.1398 0.2599 26553TIP3 H136233 8.618 5.076 11.146 -0.0278 0.4701 -0.0514 26553TIP3 H236234 8.511 5.022 11.239 -1.9111 0.9503 -1.8446 26554TIP3 OH236235 1.071 9.547 1.945 0.0011 -0.4505 0.0103 26554TIP3 H136236 1.070 9.582 1.856 1.4541 -1.3226 -0.3895 26554TIP3 H236237 1.068 9.452 1.933 3.0467 -0.7343 0.6882 26555TIP3 OH236238 9.083 0.602 0.344 0.3288 -0.5010 -0.1600 26555TIP3 H136239 9.062 0.670 0.408 0.2861 -0.4095 -0.2712 26555TIP3 H236240 9.004 0.548 0.341 0.6384 -1.0079 0.4965 26556TIP3 OH236241 11.670 1.641 1.158 0.1471 -0.5009 0.8434 26556TIP3 H136242 11.576 1.659 1.155 0.0597 -0.8634 -1.9432 26556TIP3 H236243 11.678 1.551 1.126 1.5262 0.5940 -2.3397 26557TIP3 OH236244 5.832 6.402 1.299 -0.0086 0.3691 -0.1048 26557TIP3 H136245 5.848 6.373 1.209 -0.1054 -0.7724 0.2217 26557TIP3 H236246 5.895 6.352 1.351 -1.7982 -1.1401 0.7490 26558TIP3 OH236247 10.328 10.284 4.433 0.2335 0.4461 0.3609 26558TIP3 H136248 10.392 10.287 4.503 1.4205 1.0444 -0.7133 26558TIP3 H236249 10.337 10.196 4.395 0.6534 0.6408 0.0050 26559TIP3 OH236250 8.358 9.929 8.917 0.4603 -1.0710 0.3282 26559TIP3 H136251 8.448 9.962 8.920 0.3136 -0.6710 2.9314 26559TIP3 H236252 8.367 9.837 8.891 1.8490 -1.5161 2.1308 26560TIP3 OH236253 5.708 2.330 2.154 -0.2448 0.1774 0.0550 26560TIP3 H136254 5.764 2.252 2.150 -1.7171 -0.8925 -3.2014 26560TIP3 H236255 5.638 2.306 2.214 0.0336 -0.5069 0.1230 26561TIP3 OH236256 3.426 4.774 2.897 -0.2749 -0.4273 0.1153 26561TIP3 H136257 3.348 4.718 2.891 0.0798 -0.8992 -0.2475 26561TIP3 H236258 3.475 4.740 2.972 -2.4264 2.5319 3.1376 26562TIP3 OH236259 3.148 1.872 1.922 -0.1734 0.3262 0.3848 26562TIP3 H136260 3.208 1.844 1.992 -0.2260 1.0304 0.7215 26562TIP3 H236261 3.062 1.871 1.964 -0.3317 -0.1679 0.0537 26563TIP3 OH236262 8.541 5.435 0.430 -0.5546 -0.6568 -0.6646 26563TIP3 H136263 8.615 5.450 0.371 0.1111 -0.8220 0.1102 26563TIP3 H236264 8.579 5.441 0.518 -1.2846 -1.6633 -0.2670 26564TIP3 OH236265 4.498 11.359 10.041 0.0229 0.1659 0.2756 26564TIP3 H136266 4.540 11.317 10.116 2.2609 -0.7156 -1.3686 26564TIP3 H236267 4.544 11.442 10.031 1.0507 -0.5247 -1.1575 26565TIP3 OH236268 7.184 8.583 10.866 -0.1656 0.0447 0.3317 26565TIP3 H136269 7.115 8.533 10.910 -0.4470 0.4173 0.3123 26565TIP3 H236270 7.256 8.520 10.857 -0.7108 -0.5320 -0.1920 26566TIP3 OH236271 10.214 4.571 3.053 0.6937 0.5412 -0.0583 26566TIP3 H136272 10.275 4.512 3.009 -1.4079 -1.2822 -0.7387 26566TIP3 H236273 10.196 4.528 3.137 0.2238 0.9741 0.0656 26567TIP3 OH236274 4.461 3.905 2.376 0.1826 -0.0187 -0.2619 26567TIP3 H136275 4.494 3.995 2.387 1.9589 -0.5506 -0.8395 26567TIP3 H236276 4.538 3.855 2.347 -1.3097 -1.2307 -2.3670 26568TIP3 OH236277 3.187 0.196 11.080 0.4039 -0.5166 0.0498 26568TIP3 H136278 3.147 0.282 11.072 2.5643 0.4426 -0.9060 26568TIP3 H236279 3.262 0.209 11.137 0.0568 -2.0642 0.9360 26569TIP3 OH236280 1.333 9.567 2.014 0.1318 0.0161 -0.4260 26569TIP3 H136281 1.238 9.562 2.020 0.0439 1.4512 -0.2837 26569TIP3 H236282 1.350 9.616 1.933 0.7343 -0.0398 -0.3416 26570TIP3 OH236283 4.033 5.342 8.272 0.1192 0.0320 0.8418 26570TIP3 H136284 4.128 5.329 8.273 0.1275 -0.0324 2.4638 26570TIP3 H236285 4.021 5.434 8.250 0.5217 -0.0794 0.1249 26571TIP3 OH236286 1.330 4.244 11.372 -0.0605 -0.8316 0.1779 26571TIP3 H136287 1.404 4.287 11.329 -0.5139 0.2064 0.3971 26571TIP3 H236288 1.368 4.201 11.448 0.1146 1.0653 1.2177 26572TIP3 OH236289 2.043 7.403 8.578 -0.5243 -0.1143 0.5201 26572TIP3 H136290 1.987 7.332 8.548 -0.3596 0.3301 -0.8984 26572TIP3 H236291 2.099 7.424 8.503 1.4436 -0.4192 1.8298 26573TIP3 OH236292 9.970 7.958 11.930 -0.1117 -0.2207 0.6182 26573TIP3 H136293 10.010 7.885 11.977 -0.4573 0.0760 1.3965 26573TIP3 H236294 9.881 7.964 11.967 -0.7953 -0.6911 -0.8798 26574TIP3 OH236295 6.861 0.513 1.579 0.8954 -0.1238 -0.1034 26574TIP3 H136296 6.768 0.525 1.562 0.7767 -0.5662 0.1968 26574TIP3 H236297 6.866 0.499 1.674 1.3695 0.8233 0.0182 26575TIP3 OH236298 11.938 8.652 11.726 0.3380 -0.1883 0.2752 26575TIP3 H136299 11.913 8.722 11.786 -0.1542 -0.8321 0.8386 26575TIP3 H236300 11.859 8.598 11.717 -0.1393 0.8002 -2.2820 26576TIP3 OH236301 9.189 10.995 0.102 -0.6763 0.0300 0.3096 26576TIP3 H136302 9.121 11.037 0.155 -0.1096 -1.1254 2.0108 26576TIP3 H236303 9.142 10.936 0.043 -1.1776 -0.3785 1.1191 26577TIP3 OH236304 2.795 8.955 0.300 -0.4748 -0.6599 0.2806 26577TIP3 H136305 2.853 8.892 0.343 0.7855 0.8281 0.8496 26577TIP3 H236306 2.791 8.927 0.209 0.4988 -1.2578 0.4144 26578TIP3 OH236307 11.662 6.025 10.770 -0.4324 0.1688 0.8095 26578TIP3 H136308 11.701 6.094 10.717 0.2322 -0.7913 -0.0091 26578TIP3 H236309 11.569 6.028 10.748 -0.5628 1.3321 1.4340 26579TIP3 OH236310 2.562 6.798 1.961 -0.2323 0.6750 -0.1700 26579TIP3 H136311 2.574 6.709 1.927 0.5612 1.3509 -1.8309 26579TIP3 H236312 2.623 6.851 1.909 -0.9953 2.2585 0.4807 26580TIP3 OH236313 4.816 2.891 10.733 -0.0620 -0.6887 0.4503 26580TIP3 H136314 4.875 2.821 10.761 -0.9085 -1.2001 1.0463 26580TIP3 H236315 4.768 2.914 10.813 0.4269 0.8170 0.3330 26581TIP3 OH236316 11.136 3.702 12.867 -0.1719 0.5273 -0.2196 26581TIP3 H136317 11.187 3.621 12.864 -1.3900 -0.3024 0.3026 26581TIP3 H236318 11.162 3.743 12.950 0.5112 0.7174 -0.5240 26582TIP3 OH236319 7.593 2.229 12.477 1.2312 0.2990 -0.3385 26582TIP3 H136320 7.517 2.244 12.532 1.9339 2.8210 0.1229 26582TIP3 H236321 7.666 2.222 12.538 1.6595 0.3464 -0.8307 26583TIP3 OH236322 7.164 6.103 3.145 -0.5784 0.3624 0.5921 26583TIP3 H136323 7.259 6.112 3.146 -0.7157 2.9911 2.5724 26583TIP3 H236324 7.135 6.161 3.073 -0.7027 -0.5792 -0.1318 26584TIP3 OH236325 3.098 5.589 11.733 0.0888 0.2908 0.1763 26584TIP3 H136326 3.038 5.650 11.775 -1.6804 -0.7661 -0.7173 26584TIP3 H236327 3.185 5.619 11.760 -0.6770 3.2325 -0.2822 26585TIP3 OH236328 0.954 1.668 1.364 0.2236 -0.0081 -0.6405 26585TIP3 H136329 0.989 1.756 1.378 1.9744 -0.9582 1.8710 26585TIP3 H236330 0.910 1.672 1.280 3.0422 2.4440 -2.1877 26586TIP3 OH236331 8.036 5.762 4.551 0.0694 0.3570 -0.2990 26586TIP3 H136332 7.953 5.748 4.597 0.4707 -0.5253 0.1625 26586TIP3 H236333 8.103 5.736 4.613 0.7154 1.3119 -0.5831 26587TIP3 OH236334 7.703 3.397 12.422 -0.2082 0.1560 -0.1162 26587TIP3 H136335 7.647 3.378 12.346 0.4850 -0.5153 -0.4739 26587TIP3 H236336 7.662 3.472 12.464 0.4297 1.8065 -2.2602 26588TIP3 OH236337 4.636 2.104 4.234 1.0558 -0.0742 0.4677 26588TIP3 H136338 4.722 2.132 4.266 2.1741 -2.3693 -0.3573 26588TIP3 H236339 4.654 2.064 4.149 -1.0199 0.4480 -0.2755 26589TIP3 OH236340 5.976 5.455 2.933 0.3849 0.3408 -0.2849 26589TIP3 H136341 6.037 5.467 3.007 -0.8269 2.2787 0.4722 26589TIP3 H236342 5.910 5.394 2.967 1.2848 -0.9441 -0.7557 26590TIP3 OH236343 11.842 2.815 3.917 -0.3146 0.4258 0.3735 26590TIP3 H136344 11.865 2.754 3.987 3.1801 1.4011 0.2633 26590TIP3 H236345 11.850 2.764 3.837 0.3147 0.4496 0.4188 26591TIP3 OH236346 2.347 6.050 9.607 0.6333 0.1326 0.7958 26591TIP3 H136347 2.374 6.024 9.695 -0.5697 0.3700 1.2468 26591TIP3 H236348 2.295 6.129 9.620 -0.9684 -0.7544 0.0615 26592TIP3 OH236349 2.246 6.586 9.633 -0.2104 -0.4700 0.0026 26592TIP3 H136350 2.313 6.576 9.700 -0.1503 -1.1902 -0.1513 26592TIP3 H236351 2.212 6.497 9.620 -0.9645 -0.1634 -0.1532 26593TIP3 OH236352 2.244 1.644 8.665 0.1582 -0.3203 0.1501 26593TIP3 H136353 2.253 1.694 8.583 -0.5444 0.0165 0.2707 26593TIP3 H236354 2.160 1.673 8.701 1.2396 0.8368 1.8638 26594TIP3 OH236355 9.833 3.033 11.925 -0.6360 0.0211 -0.1256 26594TIP3 H136356 9.814 3.006 12.015 -0.3780 0.4422 0.0561 26594TIP3 H236357 9.925 3.058 11.926 -0.5679 -0.2070 -0.5671 26595TIP3 OH236358 11.315 3.596 11.467 -0.6265 -0.2028 -0.0207 26595TIP3 H136359 11.344 3.659 11.401 0.7065 -0.1253 0.6050 26595TIP3 H236360 11.220 3.610 11.473 -0.6408 0.3793 -1.2882 26596TIP3 OH236361 9.521 5.634 8.674 -0.0608 0.2830 -0.3943 26596TIP3 H136362 9.573 5.556 8.694 1.5542 1.4355 0.0968 26596TIP3 H236363 9.490 5.620 8.585 0.6224 -0.6872 -0.4931 26597TIP3 OH236364 7.598 9.330 8.294 0.2288 0.8156 0.8556 26597TIP3 H136365 7.613 9.288 8.209 0.1775 1.8821 0.3073 26597TIP3 H236366 7.558 9.261 8.348 0.3517 0.0982 0.0558 26598TIP3 OH236367 3.991 2.578 2.512 -0.1598 -0.6546 -0.2687 26598TIP3 H136368 3.920 2.638 2.490 -0.5442 -0.1351 2.1876 26598TIP3 H236369 3.968 2.496 2.467 -1.6552 -0.1342 -0.5132 26599TIP3 OH236370 4.808 9.615 9.877 -0.1461 0.3402 -0.4481 26599TIP3 H136371 4.875 9.635 9.811 -0.9516 1.7251 -0.8943 26599TIP3 H236372 4.726 9.644 9.837 -0.6069 1.6628 1.3327 26600TIP3 OH236373 7.749 6.802 1.872 -0.1132 -0.0333 0.1762 26600TIP3 H136374 7.844 6.788 1.864 -0.2792 -0.9957 -0.1726 26600TIP3 H236375 7.720 6.736 1.935 -0.3812 1.0257 1.1880 26601TIP3 OH236376 2.903 1.390 3.872 -0.3007 -0.2650 0.1027 26601TIP3 H136377 2.974 1.430 3.822 -0.6236 0.1174 -0.0571 26601TIP3 H236378 2.926 1.406 3.963 -0.2948 0.0570 0.0460 26602TIP3 OH236379 5.939 8.230 3.912 -0.2200 0.0705 0.4332 26602TIP3 H136380 5.951 8.234 4.007 1.0620 1.8160 0.2532 26602TIP3 H236381 5.846 8.247 3.898 -0.5664 -0.9329 1.3856 26603TIP3 OH236382 10.543 3.669 3.107 0.4858 -0.2449 -0.3850 26603TIP3 H136383 10.594 3.589 3.120 0.3928 -0.2447 -0.0186 26603TIP3 H236384 10.502 3.685 3.191 0.7836 0.3873 -0.3550 26604TIP3 OH236385 4.078 1.721 12.087 -0.3976 0.5235 -0.1010 26604TIP3 H136386 4.031 1.679 12.158 0.0039 -0.7470 -0.5491 26604TIP3 H236387 4.102 1.807 12.121 -0.6856 0.1481 1.0894 26605TIP3 OH236388 1.608 11.066 11.481 -0.2072 -0.2748 0.4018 26605TIP3 H136389 1.694 11.026 11.496 -0.6964 -1.0700 1.1030 26605TIP3 H236390 1.545 10.995 11.489 -0.7810 -0.3257 -2.9693 26606TIP3 OH236391 10.090 2.182 0.533 -0.1261 0.1543 0.0460 26606TIP3 H136392 10.184 2.184 0.511 0.1126 0.3296 1.0251 26606TIP3 H236393 10.061 2.095 0.508 0.3821 -0.0141 0.0299 26607TIP3 OH236394 3.251 4.573 1.831 0.7378 -0.5329 0.0847 26607TIP3 H136395 3.257 4.551 1.924 0.8379 1.0397 0.4840 26607TIP3 H236396 3.333 4.619 1.812 0.5640 -0.5336 -0.6936 26608TIP3 OH236397 11.074 3.845 9.307 0.2589 -0.3532 0.3006 26608TIP3 H136398 11.048 3.905 9.377 -0.5659 -0.5086 0.1399 26608TIP3 H236399 11.079 3.759 9.349 1.5412 -0.1741 0.5549 26609TIP3 OH236400 4.675 2.562 10.714 0.4162 -0.0106 -0.3432 26609TIP3 H136401 4.709 2.624 10.778 0.5371 0.8741 -1.2360 26609TIP3 H236402 4.749 2.545 10.656 0.2197 -0.5523 -0.4392 26610TIP3 OH236403 6.505 8.626 1.411 -0.4633 0.1197 0.4197 26610TIP3 H136404 6.441 8.689 1.378 0.2503 0.7921 0.2808 26610TIP3 H236405 6.492 8.548 1.358 -1.2966 0.1786 0.5251 26611TIP3 OH236406 9.460 4.131 2.452 -0.3951 -0.4067 -0.2698 26611TIP3 H136407 9.459 4.036 2.441 -0.3134 -0.5845 1.1171 26611TIP3 H236408 9.491 4.164 2.368 -2.2501 -1.4865 -1.4460 26612TIP3 OH236409 9.579 1.265 11.675 0.4537 -0.4941 -0.2478 26612TIP3 H136410 9.491 1.295 11.697 0.7653 0.4716 -0.2763 26612TIP3 H236411 9.607 1.322 11.603 1.5029 -0.0593 0.4699 26613TIP3 OH236412 1.778 5.812 11.290 0.4174 -0.5928 0.0340 26613TIP3 H136413 1.850 5.768 11.244 -0.0810 -0.4161 -0.9423 26613TIP3 H236414 1.707 5.816 11.225 -0.3767 -0.5175 0.8961 26614TIP3 OH236415 1.433 3.748 10.629 -0.5741 -0.1276 0.1242 26614TIP3 H136416 1.369 3.692 10.585 -1.6082 1.4150 -0.4569 26614TIP3 H236417 1.393 3.769 10.713 -1.3880 1.6635 -0.6483 26615TIP3 OH236418 4.665 8.802 10.663 -0.0810 0.4409 -0.1930 26615TIP3 H136419 4.655 8.895 10.644 0.6228 0.1778 -2.0577 26615TIP3 H236420 4.757 8.792 10.687 -0.4533 0.3990 1.3217 26616TIP3 OH236421 10.865 8.101 9.687 -0.1876 -0.2794 0.3018 26616TIP3 H136422 10.794 8.050 9.649 0.3096 -0.1849 -0.8119 26616TIP3 H236423 10.945 8.057 9.656 0.2549 -0.6298 1.8608 26617TIP3 OH236424 2.390 11.062 0.982 0.9179 0.5936 0.1346 26617TIP3 H136425 2.413 10.981 0.936 -0.3565 0.8486 -1.0252 26617TIP3 H236426 2.311 11.093 0.938 1.0690 2.1938 0.9031 26618TIP3 OH236427 0.191 2.560 0.563 -0.0569 0.0070 -0.4153 26618TIP3 H136428 0.262 2.577 0.625 0.8030 1.5926 -1.7501 26618TIP3 H236429 0.154 2.477 0.591 -0.5706 1.2153 2.9935 26619TIP3 OH236430 8.870 1.831 11.469 -0.5954 0.4988 0.0610 26619TIP3 H136431 8.828 1.814 11.385 -0.3985 -0.2908 0.1219 26619TIP3 H236432 8.944 1.888 11.447 -0.1337 -0.2625 -0.3984 26620TIP3 OH236433 3.878 5.809 8.643 0.2582 -0.3107 -0.1038 26620TIP3 H136434 3.793 5.804 8.687 0.0153 0.4912 -0.4694 26620TIP3 H236435 3.909 5.718 8.641 -1.5811 -0.9654 -1.9097 26621TIP3 OH236436 3.223 5.783 10.211 -0.0919 0.2904 -0.6605 26621TIP3 H136437 3.231 5.870 10.251 2.5376 0.4022 -1.2782 26621TIP3 H236438 3.206 5.725 10.285 -1.0183 1.1867 -0.1348 26622TIP3 OH236439 7.041 10.975 0.690 0.5259 -0.0575 -0.0204 26622TIP3 H136440 7.065 11.064 0.716 -0.7903 0.6003 -0.9586 26622TIP3 H236441 7.071 10.968 0.599 -0.4900 -0.1207 -0.3626 26623TIP3 OH236442 1.691 11.766 11.406 -0.2329 -0.0420 -0.1836 26623TIP3 H136443 1.678 11.710 11.483 -0.1914 -0.3082 -0.3683 26623TIP3 H236444 1.732 11.708 11.342 -0.9756 -0.0263 -0.6750 26624TIP3 OH236445 5.163 10.677 9.632 -0.5168 -0.1510 -0.5525 26624TIP3 H136446 5.219 10.602 9.652 -0.3825 0.3275 0.9509 26624TIP3 H236447 5.169 10.733 9.709 -0.4370 1.5260 -1.7056 26625TIP3 OH236448 7.056 8.514 9.751 0.3419 -0.0744 0.1748 26625TIP3 H136449 7.137 8.470 9.723 0.2590 -1.3241 1.7547 26625TIP3 H236450 6.991 8.485 9.687 0.2891 -2.3497 1.1603 26626TIP3 OH236451 2.843 11.532 12.789 0.3746 0.4161 0.2971 26626TIP3 H136452 2.914 11.525 12.726 0.4675 1.6049 0.2481 26626TIP3 H236453 2.778 11.469 12.759 1.2086 -0.3602 0.0860 26627TIP3 OH236454 2.981 5.927 3.932 -0.0278 -0.1945 0.2760 26627TIP3 H136455 2.978 5.964 4.021 0.6161 0.7371 -0.0723 26627TIP3 H236456 2.893 5.943 3.897 0.1790 0.8824 0.2015 26628TIP3 OH236457 0.797 11.802 9.647 -0.1047 0.2241 0.0890 26628TIP3 H136458 0.772 11.783 9.556 -0.7931 0.8072 0.1487 26628TIP3 H236459 0.730 11.758 9.699 1.1116 -1.3573 0.3791 26629TIP3 OH236460 11.055 1.745 3.646 -0.0249 -0.1664 0.3206 26629TIP3 H136461 11.108 1.734 3.725 1.0184 -0.3803 -0.3781 26629TIP3 H236462 11.051 1.657 3.608 -1.7052 -0.3497 0.8372 26630TIP3 OH236463 0.951 0.180 2.190 -0.5647 0.1001 0.3720 26630TIP3 H136464 0.906 0.210 2.269 -0.0334 1.8973 0.0432 26630TIP3 H236465 0.890 0.202 2.119 0.8570 2.8934 -0.1129 26631TIP3 OH236466 5.580 8.715 9.460 0.0291 -0.5149 0.6311 26631TIP3 H136467 5.581 8.636 9.515 1.7543 -0.6566 0.4349 26631TIP3 H236468 5.601 8.786 9.521 0.7449 -0.5125 0.3806 26632TIP3 OH236469 4.435 10.843 9.640 0.1432 0.2644 -0.3673 26632TIP3 H136470 4.472 10.886 9.717 -0.6693 1.3536 -0.5650 26632TIP3 H236471 4.443 10.750 9.660 -0.5997 0.5129 1.3157 26633TIP3 OH236472 6.388 11.118 11.291 0.2854 -0.0727 -0.3013 26633TIP3 H136473 6.309 11.074 11.323 0.6613 -1.0079 -0.6238 26633TIP3 H236474 6.458 11.082 11.345 0.9733 -1.8619 -2.2618 26634TIP3 OH236475 3.710 9.607 4.253 -0.0391 -0.7982 -0.2645 26634TIP3 H136476 3.785 9.661 4.281 0.6655 -0.8449 -1.9389 26634TIP3 H236477 3.706 9.536 4.317 1.5948 -0.9890 -0.3311 26635TIP3 OH236478 4.868 8.984 9.297 0.5665 0.0560 -0.2368 26635TIP3 H136479 4.894 8.989 9.389 1.6634 1.6623 -0.5931 26635TIP3 H236480 4.940 8.939 9.254 2.7044 3.8143 -1.0869 26636TIP3 OH236481 6.700 6.346 5.060 0.3961 0.1346 -0.3395 26636TIP3 H136482 6.621 6.309 5.020 -0.4873 -0.1234 1.5408 26636TIP3 H236483 6.768 6.281 5.042 -0.6582 -1.4372 1.0714 26637TIP3 OH236484 0.603 5.593 1.315 0.2303 0.1083 -0.3413 26637TIP3 H136485 0.547 5.669 1.329 -0.4435 -0.1850 -1.3341 26637TIP3 H236486 0.671 5.600 1.382 -1.7435 -0.2535 1.8105 26638TIP3 OH236487 1.452 11.238 11.981 0.1783 -0.0794 0.3051 26638TIP3 H136488 1.396 11.209 11.909 0.8701 1.5359 -0.9326 26638TIP3 H236489 1.450 11.333 11.977 1.8195 0.0338 1.1766 26639TIP3 OH236490 4.809 11.251 12.236 -0.2421 0.2786 -0.8414 26639TIP3 H136491 4.850 11.233 12.320 1.1527 0.2820 -1.4978 26639TIP3 H236492 4.770 11.338 12.246 -0.7340 -0.0309 0.0257 26640TIP3 OH236493 10.127 8.157 1.730 -0.0931 -0.7130 -0.0992 26640TIP3 H136494 10.087 8.168 1.816 0.3189 -0.1560 0.0273 26640TIP3 H236495 10.221 8.167 1.746 0.0403 -1.2695 -0.5091 26641TIP3 OH236496 8.506 0.061 11.094 -0.1945 -0.5844 0.7222 26641TIP3 H136497 8.555 0.124 11.040 -1.0894 -2.5650 -2.7070 26641TIP3 H236498 8.572 0.018 11.147 1.1868 -0.2753 -0.6773 26642TIP3 OH236499 9.745 7.718 0.970 -0.2104 0.0973 0.1809 26642TIP3 H136500 9.819 7.750 0.919 0.3888 -0.9880 0.3635 26642TIP3 H236501 9.776 7.638 1.011 -1.8175 -0.9874 -0.6115 26643TIP3 OH236502 4.722 7.247 2.076 -0.0500 -0.0508 0.2094 26643TIP3 H136503 4.674 7.288 2.004 -0.0816 -0.1413 0.1793 26643TIP3 H236504 4.814 7.254 2.050 -0.1471 -1.5365 -0.6074 26644TIP3 OH236505 5.356 0.934 11.669 0.2412 0.2317 0.5541 26644TIP3 H136506 5.407 0.881 11.607 -0.1228 -0.5193 0.8836 26644TIP3 H236507 5.421 0.970 11.729 0.5529 0.6384 -0.0187 26645TIP3 OH236508 8.289 2.093 2.625 0.1986 0.6229 -0.0893 26645TIP3 H136509 8.376 2.062 2.651 1.7308 0.9305 -4.2081 26645TIP3 H236510 8.234 2.075 2.702 3.5326 -0.8968 2.1983 26646TIP3 OH236511 9.030 0.954 0.727 0.2185 -0.2320 -0.6322 26646TIP3 H136512 9.117 0.982 0.697 0.0576 0.8046 -0.1582 26646TIP3 H236513 9.042 0.863 0.752 1.5071 0.2732 0.7125 26647TIP3 OH236514 8.144 9.859 4.365 0.3696 0.5446 -0.4104 26647TIP3 H136515 8.200 9.834 4.291 1.2420 -0.3459 0.5039 26647TIP3 H236516 8.155 9.954 4.373 0.1421 0.6733 -1.5049 26648TIP3 OH236517 6.971 0.122 9.961 -0.6111 0.4284 0.3500 26648TIP3 H136518 7.049 0.160 10.003 0.6228 -1.5189 -0.0696 26648TIP3 H236519 6.922 0.083 10.033 -0.0205 -0.3267 0.3477 26649TIP3 OH236520 2.443 0.491 0.684 0.0679 -0.0114 -0.1490 26649TIP3 H136521 2.515 0.548 0.654 0.5351 0.3142 1.4756 26649TIP3 H236522 2.487 0.413 0.717 -0.4037 -0.2702 -0.1283 26650TIP3 OH236523 2.730 3.067 9.625 -0.1933 -0.0164 0.6292 26650TIP3 H136524 2.690 3.154 9.635 -3.4508 -1.3926 0.6841 26650TIP3 H236525 2.722 3.027 9.711 -1.7839 -1.5040 -0.1616 26651TIP3 OH236526 10.733 10.249 4.075 0.2579 0.1291 0.3624 26651TIP3 H136527 10.684 10.267 3.995 -1.3975 -0.8997 1.0912 26651TIP3 H236528 10.817 10.215 4.044 0.0452 0.6918 -0.9193 26652TIP3 OH236529 10.504 10.575 12.182 -0.6905 -0.0589 0.1891 26652TIP3 H136530 10.599 10.570 12.173 -0.5210 -0.7681 1.9915 26652TIP3 H236531 10.483 10.668 12.171 0.5307 0.5134 2.2698 26653TIP3 OH236532 9.431 11.622 4.318 -0.9324 -0.1570 -0.4928 26653TIP3 H136533 9.364 11.562 4.351 -1.8268 1.2010 0.2242 26653TIP3 H236534 9.464 11.667 4.395 1.1197 -1.0318 -0.7728 26654TIP3 OH236535 9.282 3.198 9.230 -0.3063 0.0710 -0.2051 26654TIP3 H136536 9.372 3.199 9.198 -0.5102 0.5347 -0.7797 26654TIP3 H236537 9.251 3.288 9.216 -0.0710 0.6196 2.2520 26655TIP3 OH236538 3.054 11.928 10.654 0.1486 0.1001 -0.5623 26655TIP3 H136539 2.986 11.879 10.699 -0.2178 1.4653 0.4261 26655TIP3 H236540 3.046 11.902 10.562 -2.4182 0.9937 -0.6534 26656TIP3 OH236541 11.369 1.598 1.262 -0.0193 0.5261 -0.2990 26656TIP3 H136542 11.282 1.565 1.286 0.2416 0.0473 0.0165 26656TIP3 H236543 11.357 1.632 1.173 -0.5546 0.5696 -0.2175 26657TIP3 OH236544 5.937 4.779 9.553 0.5793 0.2294 -0.1363 26657TIP3 H136545 5.918 4.854 9.497 1.5196 -1.2543 -2.5922 26657TIP3 H236546 6.015 4.739 9.514 0.4392 -1.7087 1.4246 26658TIP3 OH236547 10.706 3.089 9.120 -0.7779 0.0703 0.1162 26658TIP3 H136548 10.695 2.996 9.138 -0.8170 0.2851 1.3097 26658TIP3 H236549 10.652 3.133 9.185 -1.3324 0.9298 -0.8901 26659TIP3 OH236550 6.038 4.129 1.033 0.2664 0.9413 0.1558 26659TIP3 H136551 6.070 4.086 0.953 -0.7664 0.8653 -0.2254 26659TIP3 H236552 6.046 4.222 1.015 2.2090 0.9591 0.8625 26660TIP3 OH236553 6.652 10.073 1.425 -0.1126 0.3241 0.2065 26660TIP3 H136554 6.714 10.107 1.489 -0.6581 0.0633 0.8932 26660TIP3 H236555 6.648 10.140 1.357 -0.0867 0.9580 0.8231 26661TIP3 OH236556 0.702 9.442 11.819 -0.0268 0.6482 0.3197 26661TIP3 H136557 0.625 9.391 11.845 0.0803 0.5903 0.5253 26661TIP3 H236558 0.760 9.437 11.895 0.4420 0.1808 -0.0612 26662TIP3 OH236559 7.710 8.706 10.763 0.1597 0.4243 -0.2542 26662TIP3 H136560 7.719 8.751 10.847 0.6018 1.7855 -1.0011 26662TIP3 H236561 7.616 8.701 10.748 -0.0612 -1.7206 1.2544 26663TIP3 OH236562 1.220 1.377 0.975 -0.2622 -0.3972 -0.2206 26663TIP3 H136563 1.137 1.334 0.953 -0.2693 -0.0683 -0.8749 26663TIP3 H236564 1.204 1.418 1.060 -0.6773 -0.5766 -0.2082 26664TIP3 OH236565 2.990 9.557 2.572 0.9176 0.6212 0.4005 26664TIP3 H136566 3.049 9.511 2.512 -1.8460 0.6129 -2.5516 26664TIP3 H236567 2.997 9.649 2.546 0.1008 0.6971 0.4466 26665TIP3 OH236568 4.073 5.629 12.293 -0.2044 -0.6562 -0.1723 26665TIP3 H136569 4.061 5.603 12.201 -0.7030 0.1815 -0.3496 26665TIP3 H236570 4.010 5.699 12.307 1.8238 1.2560 -0.0347 26666TIP3 OH236571 11.695 5.077 9.411 -0.2264 -0.2153 -0.2089 26666TIP3 H136572 11.760 5.107 9.347 0.2777 0.5202 0.6327 26666TIP3 H236573 11.746 5.030 9.477 -0.4718 0.7270 0.6763 26667TIP3 OH236574 0.693 9.450 9.606 -0.1631 0.3199 0.2571 26667TIP3 H136575 0.652 9.462 9.520 0.0499 -0.3791 0.0528 26667TIP3 H236576 0.710 9.356 9.612 -1.0611 0.2035 1.4676 26668TIP3 OH236577 4.506 1.454 10.705 -0.2447 -0.2136 0.0493 26668TIP3 H136578 4.452 1.513 10.652 0.9025 0.5671 -0.3052 26668TIP3 H236579 4.541 1.511 10.774 -0.7525 -0.9538 0.9333 26669TIP3 OH236580 10.899 4.861 12.172 0.8943 0.4193 -0.4897 26669TIP3 H136581 10.976 4.908 12.204 -0.3162 1.0257 1.6912 26669TIP3 H236582 10.896 4.780 12.224 0.0844 0.3843 -0.5729 26670TIP3 OH236583 5.880 5.317 10.712 -0.1929 0.4713 -0.0736 26670TIP3 H136584 5.883 5.255 10.640 0.6359 0.2179 0.1652 26670TIP3 H236585 5.846 5.267 10.786 0.0060 0.4332 -0.0075 26671TIP3 OH236586 7.411 10.283 9.144 -0.3658 0.3745 -0.2774 26671TIP3 H136587 7.418 10.207 9.200 -0.1250 -0.8389 -1.8726 26671TIP3 H236588 7.422 10.358 9.202 -1.4296 -0.7632 1.4641 26672TIP3 OH236589 2.960 8.754 0.436 -0.0125 0.6019 -0.2950 26672TIP3 H136590 2.930 8.664 0.428 -4.1712 1.7686 -0.3009 26672TIP3 H236591 2.986 8.764 0.527 -0.2476 -0.4062 -0.1102 26673TIP3 OH236592 11.482 7.484 1.602 -0.5149 0.8374 0.1005 26673TIP3 H136593 11.453 7.521 1.685 -1.3746 -0.2493 0.3160 26673TIP3 H236594 11.412 7.506 1.540 -1.6327 -1.3071 0.4884 26674TIP3 OH236595 1.569 3.296 9.681 0.2773 -0.2069 0.0056 26674TIP3 H136596 1.648 3.328 9.638 0.6805 -0.9211 0.2197 26674TIP3 H236597 1.595 3.216 9.725 -1.1161 -1.9046 -2.0352 26675TIP3 OH236598 4.416 8.360 10.139 0.2650 0.3900 -0.1428 26675TIP3 H136599 4.463 8.432 10.180 0.1727 0.1532 0.3901 26675TIP3 H236600 4.451 8.281 10.180 0.1892 0.1459 -0.5391 26676TIP3 OH236601 6.554 9.044 12.458 0.2711 0.2524 -0.4085 26676TIP3 H136602 6.526 8.987 12.529 -2.5832 2.3670 0.3609 26676TIP3 H236603 6.537 8.994 12.378 0.5306 -0.9808 0.2886 26677TIP3 OH236604 3.421 5.519 9.564 -0.3277 -0.6590 0.4310 26677TIP3 H136605 3.357 5.539 9.633 0.1788 1.2476 0.4078 26677TIP3 H236606 3.372 5.529 9.483 -0.5755 -1.5442 0.4613 26678TIP3 OH236607 5.725 10.076 0.479 0.4157 0.1079 0.2720 26678TIP3 H136608 5.727 10.144 0.412 2.1989 -0.0661 0.1021 26678TIP3 H236609 5.754 10.119 0.559 2.0654 -0.5270 0.0509 26679TIP3 OH236610 0.119 5.634 1.817 0.6098 -0.1652 -0.0985 26679TIP3 H136611 0.120 5.581 1.897 -0.1200 -0.5758 -0.3465 26679TIP3 H236612 0.050 5.594 1.763 -0.9832 1.8801 0.3005 26680TIP3 OH236613 10.811 0.704 10.185 0.2578 0.5478 0.2706 26680TIP3 H136614 10.805 0.609 10.184 1.3705 0.4648 -0.6230 26680TIP3 H236615 10.795 0.728 10.277 0.2197 -0.5111 0.5559 26681TIP3 OH236616 10.563 5.100 10.514 0.7244 -0.0903 -0.2576 26681TIP3 H136617 10.520 5.024 10.476 0.2587 0.7203 -1.3839 26681TIP3 H236618 10.657 5.082 10.505 0.6163 -0.1719 -1.2696 26682TIP3 OH236619 5.138 2.871 9.204 -0.2127 0.3401 0.2616 26682TIP3 H136620 5.049 2.846 9.180 -0.6461 1.1782 0.9592 26682TIP3 H236621 5.135 2.885 9.299 0.9504 -0.7920 0.4905 26683TIP3 OH236622 7.087 3.423 0.690 0.3944 0.3253 0.3776 26683TIP3 H136623 7.026 3.353 0.713 0.6262 -0.5992 -1.5911 26683TIP3 H236624 7.030 3.497 0.667 0.1464 0.7592 2.2267 26684TIP3 OH236625 8.982 8.722 11.203 0.2405 0.2672 0.0044 26684TIP3 H136626 9.019 8.756 11.284 -1.8224 0.2575 1.0092 26684TIP3 H236627 8.892 8.756 11.201 0.0816 -0.1380 -2.0376 26685TIP3 OH236628 11.552 11.681 7.900 0.1969 -0.3137 -0.1544 26685TIP3 H136629 11.637 11.724 7.912 -0.6205 1.2126 0.4812 26685TIP3 H236630 11.559 11.637 7.816 1.7712 -0.6056 0.0973 26686TIP3 OH236631 9.366 2.843 4.338 0.6573 -0.2058 0.3223 26686TIP3 H136632 9.399 2.899 4.408 -0.5826 0.7648 0.1680 26686TIP3 H236633 9.272 2.836 4.355 0.7598 -2.1439 0.2483 26687TIP3 OH236634 9.824 10.234 10.919 -0.1933 0.5816 0.1768 26687TIP3 H136635 9.880 10.216 10.843 -0.1002 1.9640 -0.1085 26687TIP3 H236636 9.876 10.205 10.994 0.4519 0.8410 -0.1603 26688TIP3 OH236637 3.146 6.893 10.794 -0.5664 0.2232 -0.2946 26688TIP3 H136638 3.141 6.800 10.816 0.8838 0.6874 2.4630 26688TIP3 H236639 3.076 6.934 10.845 -0.7511 0.7590 -0.9531 26689TIP3 OH236640 0.566 7.444 8.949 -0.2207 -0.2934 -0.3289 26689TIP3 H136641 0.579 7.413 8.859 1.6393 2.8615 -1.3197 26689TIP3 H236642 0.483 7.492 8.946 -0.2758 -0.3865 -0.2966 26690TIP3 OH236643 5.200 7.305 1.288 -0.2043 0.7555 0.2111 26690TIP3 H136644 5.278 7.256 1.263 0.6056 2.3926 -0.6307 26690TIP3 H236645 5.131 7.274 1.229 0.1497 0.2721 0.0485 26691TIP3 OH236646 7.351 7.769 2.876 0.7216 -0.0660 -1.0499 26691TIP3 H136647 7.413 7.778 2.804 1.0632 -0.0609 -0.7581 26691TIP3 H236648 7.342 7.675 2.888 -0.2595 -0.0989 -1.8809 26692TIP3 OH236649 6.335 2.087 2.748 -0.5873 0.0852 -0.2242 26692TIP3 H136650 6.281 2.123 2.818 0.0691 -0.6793 0.7061 26692TIP3 H236651 6.350 2.161 2.689 -0.2940 1.0296 0.9862 26693TIP3 OH236652 3.005 10.962 1.778 -0.7455 -0.3741 0.4810 26693TIP3 H136653 2.981 10.919 1.695 -1.5700 -0.8478 0.9556 26693TIP3 H236654 3.039 10.891 1.832 -0.8213 -0.1799 0.7843 26694TIP3 OH236655 2.109 4.759 2.866 -0.2214 -0.5736 -0.5951 26694TIP3 H136656 2.158 4.779 2.945 3.6300 -0.4189 -2.7359 26694TIP3 H236657 2.051 4.834 2.853 0.5954 0.3829 0.9667 26695TIP3 OH236658 8.164 11.382 12.041 -0.0950 -0.9907 0.1351 26695TIP3 H136659 8.221 11.373 11.965 0.6285 -1.5720 0.7266 26695TIP3 H236660 8.151 11.477 12.050 0.1317 -0.8960 -0.4718 26696TIP3 OH236661 0.633 11.153 10.697 0.0363 0.3264 -0.0979 26696TIP3 H136662 0.606 11.172 10.607 -1.1982 -2.3774 -0.4104 26696TIP3 H236663 0.713 11.203 10.709 -1.2858 3.0533 -1.6696 26697TIP3 OH236664 6.534 7.850 2.097 -0.7658 -0.4566 0.5732 26697TIP3 H136665 6.528 7.767 2.143 1.1088 -1.7550 -1.3682 26697TIP3 H236666 6.527 7.827 2.004 0.5161 1.4364 -0.0618 26698TIP3 OH236667 10.641 11.780 9.311 0.0257 -0.1299 0.9328 26698TIP3 H136668 10.641 11.697 9.359 0.2807 -1.0872 -0.6618 26698TIP3 H236669 10.720 11.777 9.257 -1.2888 -0.0400 -1.1006 26699TIP3 OH236670 2.581 1.817 3.150 -0.3139 -0.4130 -0.1229 26699TIP3 H136671 2.493 1.788 3.127 0.6090 -1.5112 -2.5304 26699TIP3 H236672 2.635 1.738 3.144 0.8166 0.1439 1.7546 26700TIP3 OH236673 6.685 9.968 10.435 -0.0135 -0.4051 0.0492 26700TIP3 H136674 6.606 10.020 10.452 0.3387 0.3163 -0.4822 26700TIP3 H236675 6.757 10.028 10.448 0.5328 -1.3080 1.4879 26701TIP3 OH236676 7.697 6.553 9.758 0.2569 0.4010 -0.1733 26701TIP3 H136677 7.694 6.637 9.803 -0.3047 0.4836 -0.3530 26701TIP3 H236678 7.789 6.528 9.760 0.6777 1.7021 -1.3807 26702TIP3 OH236679 7.627 11.626 1.782 0.6837 0.3899 0.0522 26702TIP3 H136680 7.690 11.555 1.792 1.7697 1.4774 1.2648 26702TIP3 H236681 7.581 11.630 1.866 -0.0663 0.4967 -0.3479 26703TIP3 OH236682 0.624 6.267 11.678 -0.1136 0.0040 -0.1710 26703TIP3 H136683 0.582 6.353 11.679 -0.3564 -0.0726 -1.7223 26703TIP3 H236684 0.638 6.246 11.770 1.8700 2.6127 0.2318 26704TIP3 OH236685 7.519 9.817 12.628 -0.3039 -0.1265 -0.6341 26704TIP3 H136686 7.519 9.722 12.616 -0.7918 -0.3991 1.2683 26704TIP3 H236687 7.428 9.842 12.613 -0.1275 0.0794 -1.3693 26705TIP3 OH236688 6.863 0.163 10.611 -0.3100 0.4439 0.2783 26705TIP3 H136689 6.785 0.123 10.651 -1.6390 3.2886 0.7466 26705TIP3 H236690 6.926 0.171 10.683 -1.7251 3.1502 1.3453 26706TIP3 OH236691 11.021 4.087 0.474 -0.2458 -0.4604 0.4993 26706TIP3 H136692 11.110 4.051 0.463 -0.0021 0.2071 0.2451 26706TIP3 H236693 10.997 4.118 0.387 0.1826 1.4306 1.0136 26707TIP3 OH236694 4.840 0.521 7.839 -0.5109 -0.0477 -0.6570 26707TIP3 H136695 4.747 0.519 7.814 -1.6780 0.6872 2.9826 26707TIP3 H236696 4.858 0.433 7.872 -0.3827 0.2374 0.0464 26708TIP3 OH236697 5.897 5.521 8.538 0.2622 -0.1337 0.5871 26708TIP3 H136698 5.954 5.544 8.611 2.6082 -0.5408 -0.9935 26708TIP3 H236699 5.932 5.438 8.506 -0.0228 0.5194 -1.5782 26709TIP3 OH236700 0.584 10.246 11.749 -0.1785 -0.2541 0.3037 26709TIP3 H136701 0.569 10.275 11.838 0.9898 0.1869 0.3726 26709TIP3 H236702 0.578 10.326 11.696 0.7912 -0.2420 0.2046 26710TIP3 OH236703 2.352 8.776 1.138 -0.3076 -0.1550 -0.0313 26710TIP3 H136704 2.411 8.761 1.064 -1.1302 -2.0020 -0.3888 26710TIP3 H236705 2.403 8.828 1.200 0.9442 0.0873 -1.2232 26711TIP3 OH236706 5.076 8.274 0.966 0.2405 -0.1264 0.0543 26711TIP3 H136707 5.029 8.191 0.975 0.5274 -0.3036 -0.0694 26711TIP3 H236708 5.013 8.340 0.995 0.3864 -0.4823 1.2123 26712TIP3 OH236709 7.162 1.195 4.139 -0.6795 0.5530 -0.2593 26712TIP3 H136710 7.237 1.255 4.134 -0.0452 0.0179 1.8912 26712TIP3 H236711 7.187 1.121 4.083 0.5292 0.2838 0.5859 26713TIP3 OH236712 0.467 4.624 12.526 0.5432 -0.0278 0.6174 26713TIP3 H136713 0.388 4.613 12.473 0.6400 -1.8705 0.7642 26713TIP3 H236714 0.491 4.715 12.515 1.2077 -0.5270 -3.4631 26714TIP3 OH236715 8.255 7.984 2.763 -0.3941 0.2832 0.0654 26714TIP3 H136716 8.318 7.950 2.826 -1.0464 -2.1691 -0.5101 26714TIP3 H236717 8.199 8.042 2.814 1.0888 0.9757 0.9863 26715TIP3 OH236718 6.594 3.181 4.089 -0.4996 0.8641 0.3103 26715TIP3 H136719 6.640 3.263 4.073 1.9950 -0.5822 -0.5234 26715TIP3 H236720 6.647 3.137 4.156 -0.9773 -0.6348 -0.2552 26716TIP3 OH236721 0.710 8.919 10.993 0.1508 0.7699 -0.4237 26716TIP3 H136722 0.657 8.927 11.072 2.7850 1.9371 1.3570 26716TIP3 H236723 0.747 8.831 10.997 -0.5257 0.4580 -0.9244 26717TIP3 OH236724 4.794 0.907 11.012 -0.6513 0.0542 0.0197 26717TIP3 H136725 4.754 0.823 10.987 -0.2157 -0.5499 1.2517 26717TIP3 H236726 4.773 0.916 11.105 0.3239 0.7271 0.1847 26718TIP3 OH236727 10.320 3.739 9.731 -0.4912 -0.4581 -0.1436 26718TIP3 H136728 10.349 3.732 9.641 -0.6382 -0.7097 -0.1711 26718TIP3 H236729 10.244 3.681 9.737 0.2196 -1.3516 0.4440 26719TIP3 OH236730 3.880 6.611 12.345 0.2385 0.3507 -0.2497 26719TIP3 H136731 3.892 6.663 12.266 2.9212 1.0514 0.5248 26719TIP3 H236732 3.959 6.558 12.351 -0.5513 -0.7293 1.2434 26720TIP3 OH236733 11.135 6.210 4.868 0.4329 -0.0294 -0.3588 26720TIP3 H136734 11.175 6.163 4.794 -0.0799 0.6949 -1.1086 26720TIP3 H236735 11.043 6.186 4.864 0.6686 -1.3182 1.0887 26721TIP3 OH236736 1.152 3.326 12.298 0.2068 -0.3617 -0.4252 26721TIP3 H136737 1.147 3.367 12.385 -2.2416 -1.4041 -0.0045 26721TIP3 H236738 1.230 3.366 12.258 1.0733 0.5938 1.9926 26722TIP3 OH236739 5.821 4.567 12.714 -0.1059 -0.1737 0.6235 26722TIP3 H136740 5.816 4.659 12.740 -0.8082 -0.3042 0.9839 26722TIP3 H236741 5.876 4.567 12.635 -0.5812 0.6317 0.2732 26723TIP3 OH236742 9.393 7.581 2.106 0.4659 -0.0205 0.1049 26723TIP3 H136743 9.334 7.629 2.165 0.6417 -0.6960 0.8498 26723TIP3 H236744 9.473 7.569 2.157 -0.1676 -2.6387 0.6454 26724TIP3 OH236745 8.623 11.192 10.856 -0.3152 0.4624 -0.1996 26724TIP3 H136746 8.669 11.109 10.865 0.9709 1.3386 2.7279 26724TIP3 H236747 8.531 11.168 10.846 0.2501 -1.2783 -1.8343 26725TIP3 OH236748 2.173 11.728 10.778 0.0769 0.2730 -0.0801 26725TIP3 H136749 2.249 11.693 10.825 1.6596 0.4433 -2.3063 26725TIP3 H236750 2.177 11.823 10.793 -0.3306 0.1815 0.6420 26726TIP3 OH236751 8.711 6.525 1.515 -0.4369 0.0114 -0.5204 26726TIP3 H136752 8.665 6.578 1.451 2.3589 0.5617 -2.2150 26726TIP3 H236753 8.735 6.586 1.585 0.5293 0.4378 -1.2164 26727TIP3 OH236754 7.173 11.446 11.196 0.6536 0.4853 -0.3682 26727TIP3 H136755 7.180 11.539 11.218 2.6316 0.2041 0.4127 26727TIP3 H236756 7.260 11.423 11.164 0.4253 -1.2716 0.1769 26728TIP3 OH236757 1.669 3.568 0.185 0.1691 -0.4733 -0.2287 26728TIP3 H136758 1.755 3.535 0.159 0.1435 -0.7374 0.0205 26728TIP3 H236759 1.649 3.637 0.121 1.1227 0.4672 0.4677 26729TIP3 OH236760 0.069 11.028 1.942 -0.2409 0.3387 -0.0031 26729TIP3 H136761 -0.024 11.049 1.944 -0.2223 0.3629 0.7015 26729TIP3 H236762 0.097 11.055 1.854 -0.4181 2.4686 0.5248 26730TIP3 OH236763 0.555 9.084 8.771 0.0930 -0.1325 -0.3330 26730TIP3 H136764 0.638 9.057 8.731 -0.9427 -0.2865 -2.4740 26730TIP3 H236765 0.552 9.035 8.853 1.9551 -0.3811 -0.3612 26731TIP3 OH236766 5.320 4.698 12.323 0.1449 0.9500 -0.1119 26731TIP3 H136767 5.281 4.664 12.403 -1.2693 -0.0036 -1.1553 26731TIP3 H236768 5.371 4.774 12.351 -1.5405 1.5701 1.5061 26732TIP3 OH236769 5.682 10.293 0.306 -0.5275 -0.3002 -0.8235 26732TIP3 H136770 5.715 10.361 0.247 -0.4090 0.3299 -0.0554 26732TIP3 H236771 5.591 10.318 0.323 -1.1148 -1.4631 -2.1217 26733TIP3 OH236772 0.610 5.293 3.203 0.8625 -0.2387 -0.1425 26733TIP3 H136773 0.565 5.210 3.220 0.1000 0.5566 1.9639 26733TIP3 H236774 0.546 5.346 3.156 -0.1604 0.5377 2.0017 26734TIP3 OH236775 3.949 8.110 11.755 -0.3898 0.5018 -0.5189 26734TIP3 H136776 3.964 8.188 11.809 -2.2111 -0.6174 1.7668 26734TIP3 H236777 4.035 8.069 11.748 0.5019 2.3773 -1.3069 26735TIP3 OH236778 1.032 10.911 9.035 -0.2369 -0.1099 0.0139 26735TIP3 H136779 1.112 10.861 9.024 1.1915 2.0183 0.1705 26735TIP3 H236780 1.046 10.964 9.113 -1.1295 1.4461 -0.8160 26736TIP3 OH236781 7.689 5.192 1.781 0.4071 -0.5244 0.1786 26736TIP3 H136782 7.639 5.132 1.726 -0.9036 0.1822 0.5414 26736TIP3 H236783 7.641 5.275 1.777 1.8994 0.3814 0.0769 26737TIP3 OH236784 7.670 8.359 3.931 -0.4432 -0.6972 -0.1970 26737TIP3 H136785 7.659 8.286 3.993 -1.7554 0.5101 1.0478 26737TIP3 H236786 7.748 8.405 3.963 1.4109 -2.3978 -1.9527 26738TIP3 OH236787 8.492 3.367 8.987 0.0741 0.8401 0.3072 26738TIP3 H136788 8.465 3.366 9.078 1.4362 2.6841 0.7951 26738TIP3 H236789 8.434 3.431 8.945 0.1074 0.7304 0.0899 26739TIP3 OH236790 2.836 9.797 2.816 -0.4415 -0.1486 -0.4931 26739TIP3 H136791 2.805 9.744 2.743 -0.4158 -1.9742 0.7303 26739TIP3 H236792 2.756 9.828 2.859 -0.4514 1.6122 -1.7291 26740TIP3 OH236793 10.830 1.520 11.547 -0.5578 0.5783 -0.1371 26740TIP3 H136794 10.880 1.553 11.622 -0.6703 1.3019 -0.3707 26740TIP3 H236795 10.747 1.490 11.584 -0.0025 -0.5367 0.2390 26741TIP3 OH236796 2.827 7.480 11.275 0.6417 -0.1603 0.4107 26741TIP3 H136797 2.848 7.387 11.272 -2.1788 -0.8859 -1.1180 26741TIP3 H236798 2.857 7.515 11.191 0.0443 -0.1642 0.1854 26742TIP3 OH236799 0.373 0.677 9.598 0.9567 -0.5921 -0.3218 26742TIP3 H136800 0.361 0.612 9.668 0.2280 0.7565 0.8571 26742TIP3 H236801 0.355 0.761 9.640 1.4336 0.3473 -1.9223 26743TIP3 OH236802 5.206 4.488 11.897 -0.0832 0.1601 -0.0505 26743TIP3 H136803 5.130 4.442 11.862 -0.7572 -1.1704 2.8672 26743TIP3 H236804 5.268 4.418 11.919 0.7170 0.9892 0.3794 26744TIP3 OH236805 5.268 3.189 10.072 -0.5376 0.3835 -0.3416 26744TIP3 H136806 5.359 3.196 10.100 0.0798 -0.7676 -1.9832 26744TIP3 H236807 5.225 3.143 10.144 0.4782 -0.3311 -0.1731 26745TIP3 OH236808 3.403 1.753 2.085 0.5945 0.3348 0.0157 26745TIP3 H136809 3.352 1.682 2.046 -1.4608 1.3352 0.7644 26745TIP3 H236810 3.494 1.728 2.069 -0.0631 -2.2334 -0.1350 26746TIP3 OH236811 3.757 11.340 10.296 -0.0769 0.1762 -0.0398 26746TIP3 H136812 3.741 11.251 10.326 -0.0111 0.8082 1.9954 26746TIP3 H236813 3.688 11.392 10.337 1.3977 1.4429 0.9531 26747TIP3 OH236814 6.828 9.775 9.020 -0.1414 -0.1886 -0.3134 26747TIP3 H136815 6.810 9.681 9.019 0.6946 -0.3527 -0.8987 26747TIP3 H236816 6.818 9.802 8.929 -0.5624 0.3381 -0.1191 26748TIP3 OH236817 1.243 6.375 1.073 -0.4542 -0.5337 0.1092 26748TIP3 H136818 1.161 6.405 1.114 -1.4515 -1.9674 -0.7382 26748TIP3 H236819 1.216 6.303 1.016 1.4232 -1.0570 -0.1822 26749TIP3 OH236820 10.680 5.739 12.625 0.3312 0.3973 0.2323 26749TIP3 H136821 10.608 5.699 12.674 0.5580 -0.5322 -0.1821 26749TIP3 H236822 10.759 5.707 12.668 0.5204 0.2095 -0.2491 26750TIP3 OH236823 7.861 0.111 12.466 -0.6210 -0.0152 -0.3701 26750TIP3 H136824 7.890 0.174 12.400 -1.3567 -1.4355 -2.1744 26750TIP3 H236825 7.765 0.117 12.464 -0.6637 -0.4452 0.1843 26751TIP3 OH236826 6.138 2.965 1.620 -0.1988 0.1867 0.2826 26751TIP3 H136827 6.045 2.957 1.641 -0.7586 1.7665 -1.3385 26751TIP3 H236828 6.158 3.058 1.636 1.4829 -0.3769 1.8902 26752TIP3 OH236829 9.661 10.344 1.026 0.4112 0.1606 -0.0500 26752TIP3 H136830 9.581 10.348 0.974 -0.0454 1.2484 0.6891 26752TIP3 H236831 9.727 10.389 0.973 0.1682 0.5122 -0.0520 26753TIP3 OH236832 6.271 0.099 0.616 -0.6561 -0.3893 -0.7564 26753TIP3 H136833 6.188 0.129 0.653 1.0453 0.9678 2.2489 26753TIP3 H236834 6.291 0.018 0.663 0.2176 -0.1658 -0.7289 26754TIP3 OH236835 6.544 8.352 9.518 -0.1422 -0.2821 -0.1679 26754TIP3 H136836 6.507 8.428 9.474 0.2363 0.0541 0.0876 26754TIP3 H236837 6.504 8.277 9.474 -0.8647 0.0646 -0.1260 26755TIP3 OH236838 8.559 6.059 2.828 -0.4373 -0.1691 0.5413 26755TIP3 H136839 8.571 5.967 2.802 -1.5491 0.2189 -1.5903 26755TIP3 H236840 8.515 6.055 2.913 -2.1098 -1.6641 -0.3338 26756TIP3 OH236841 1.014 9.080 1.600 -0.6540 0.1869 -0.6008 26756TIP3 H136842 1.100 9.071 1.641 -0.4318 0.9453 -0.8905 26756TIP3 H236843 0.952 9.063 1.672 -0.2673 -0.0776 -0.3257 26757TIP3 OH236844 0.327 0.630 0.922 0.5399 -0.5593 0.4696 26757TIP3 H136845 0.360 0.673 0.843 -0.7172 0.7470 0.6119 26757TIP3 H236846 0.377 0.669 0.994 -0.4709 0.5838 0.5807 26758TIP3 OH236847 2.514 6.353 8.788 0.3528 -0.0908 -1.2417 26758TIP3 H136848 2.502 6.437 8.744 3.3955 0.6102 -0.9488 26758TIP3 H236849 2.425 6.324 8.808 -0.8445 2.9408 -1.5544 26759TIP3 OH236850 10.881 2.463 12.615 0.3217 -0.1180 -0.4378 26759TIP3 H136851 10.881 2.559 12.614 -0.8998 -0.0924 -0.5601 26759TIP3 H236852 10.904 2.438 12.525 -2.4975 0.1691 -1.3633 26760TIP3 OH236853 8.752 5.072 3.902 -0.3501 -0.4368 -0.2463 26760TIP3 H136854 8.720 5.098 3.988 0.7804 -1.0824 0.3919 26760TIP3 H236855 8.674 5.068 3.848 -0.8459 2.0865 0.1631 26761TIP3 OH236856 6.957 11.565 1.731 0.1403 0.0648 -0.3095 26761TIP3 H136857 6.959 11.658 1.706 2.0367 -0.0102 -0.6332 26761TIP3 H236858 7.022 11.524 1.673 -2.1673 -1.9021 -1.6849 26762TIP3 OH236859 7.804 10.428 8.473 0.3606 -0.4431 -0.0446 26762TIP3 H136860 7.787 10.515 8.509 -0.3692 -0.4865 -0.2760 26762TIP3 H236861 7.897 10.413 8.491 1.0118 1.1915 -1.7334 26763TIP3 OH236862 11.837 0.427 2.765 0.1652 0.2705 -0.0393 26763TIP3 H136863 11.912 0.368 2.777 -0.9987 -1.1190 0.7328 26763TIP3 H236864 11.838 0.449 2.672 2.3650 1.4853 0.2052 26764TIP3 OH236865 10.798 9.000 2.993 0.2638 -0.0283 0.3074 26764TIP3 H136866 10.801 8.917 2.945 1.1537 -0.1141 0.4954 26764TIP3 H236867 10.705 9.014 3.009 -0.0296 -0.1963 -1.0973 26765TIP3 OH236868 7.488 1.568 10.071 0.6843 -0.7328 0.3918 26765TIP3 H136869 7.441 1.500 10.119 -0.0904 0.7721 1.8774 26765TIP3 H236870 7.535 1.521 10.002 -0.9373 -2.5839 0.4690 26766TIP3 OH236871 4.683 9.579 1.098 0.0979 0.8687 -0.7774 26766TIP3 H136872 4.716 9.649 1.041 1.1830 1.0910 0.0915 26766TIP3 H236873 4.654 9.625 1.177 0.5374 0.3748 -0.3230 26767TIP3 OH236874 3.806 6.385 1.381 0.0166 0.1779 0.0282 26767TIP3 H136875 3.798 6.418 1.471 0.8697 0.3481 0.0530 26767TIP3 H236876 3.801 6.290 1.389 -2.9602 0.2137 -0.0929 26768TIP3 OH236877 3.709 5.782 2.208 0.3978 0.3037 -0.1595 26768TIP3 H136878 3.800 5.754 2.202 -0.2060 -2.0910 0.5173 26768TIP3 H236879 3.669 5.719 2.268 -1.7074 1.2780 -0.4448 26769TIP3 OH236880 8.945 0.328 0.969 0.3002 0.2251 0.2630 26769TIP3 H136881 8.859 0.297 0.942 -0.2926 1.0707 1.1553 26769TIP3 H236882 9.002 0.307 0.894 -0.5979 -0.6083 -0.2169 26770TIP3 OH236883 4.975 4.809 12.165 0.6877 -0.2408 0.2260 26770TIP3 H136884 5.006 4.719 12.158 0.4186 -0.2716 -0.5746 26770TIP3 H236885 5.055 4.861 12.176 0.8046 -0.6278 1.4314 26771TIP3 OH236886 8.223 10.208 4.115 0.7023 -0.0153 -0.3330 26771TIP3 H136887 8.285 10.140 4.090 -0.4086 -0.9898 -0.5537 26771TIP3 H236888 8.173 10.169 4.187 -1.0372 -0.1138 -1.5095 26772TIP3 OH236889 10.466 4.374 12.914 0.6188 0.9275 0.4595 26772TIP3 H136890 10.402 4.303 12.914 -0.3325 1.7458 1.2331 26772TIP3 H236891 10.432 4.437 12.850 1.2748 0.8338 0.0194 26773TIP3 OH236892 7.767 0.059 11.670 -0.2621 0.0194 0.2861 26773TIP3 H136893 7.715 0.132 11.703 -0.6630 0.9527 -2.2714 26773TIP3 H236894 7.702 -0.006 11.643 0.0191 -0.1169 -0.0613 26774TIP3 OH236895 7.882 8.543 2.631 -0.4476 0.6604 -0.5459 26774TIP3 H136896 7.847 8.482 2.695 1.8488 -0.6606 -0.4287 26774TIP3 H236897 7.824 8.535 2.555 0.3464 -2.5723 -0.9589 26775TIP3 OH236898 4.965 0.020 10.786 0.2935 -0.1470 0.0601 26775TIP3 H136899 5.013 -0.030 10.852 1.0015 0.0377 -0.3049 26775TIP3 H236900 4.998 0.110 10.796 0.4050 -0.1178 -0.5372 26776TIP3 OH236901 4.671 9.631 2.084 0.3941 0.3525 -0.1061 26776TIP3 H136902 4.637 9.546 2.055 0.3865 -0.7514 2.7982 26776TIP3 H236903 4.647 9.692 2.014 -0.5708 -1.8212 -1.7796 26777TIP3 OH236904 8.787 3.053 8.740 -0.0393 -0.3807 0.1652 26777TIP3 H136905 8.825 3.045 8.652 -0.8409 0.4999 -0.2877 26777TIP3 H236906 8.787 2.964 8.774 0.4783 -0.7083 -0.6499 26778TIP3 OH236907 3.073 0.218 4.807 0.3423 -0.2169 -0.0510 26778TIP3 H136908 3.114 0.300 4.833 0.5861 -0.5172 0.5117 26778TIP3 H236909 2.983 0.243 4.782 0.7324 0.3798 -0.9301 26779TIP3 OH236910 10.747 8.781 11.785 -0.3703 0.3439 0.6438 26779TIP3 H136911 10.660 8.814 11.763 0.0320 0.3058 -1.1767 26779TIP3 H236912 10.802 8.807 11.711 0.7499 -1.2350 0.8740 26780TIP3 OH236913 11.105 9.914 9.126 0.0721 0.7246 -0.2827 26780TIP3 H136914 11.088 9.837 9.181 -1.4100 -0.1840 -1.9104 26780TIP3 H236915 11.070 9.987 9.176 1.6669 0.4394 1.3857 26781TIP3 OH236916 10.841 6.846 4.273 0.1125 0.2352 0.7189 26781TIP3 H136917 10.757 6.799 4.265 -0.3528 0.9262 1.4657 26781TIP3 H236918 10.859 6.846 4.367 1.2326 -0.3655 0.5211 26782TIP3 OH236919 0.944 8.538 12.936 0.3933 0.2261 -0.3703 26782TIP3 H136920 0.875 8.551 13.002 1.3470 -0.3388 0.7769 26782TIP3 H236921 0.902 8.488 12.867 -0.8783 1.5786 -0.6337 26783TIP3 OH236922 6.950 3.168 0.697 0.1391 0.5280 -0.2199 26783TIP3 H136923 6.951 3.091 0.640 0.4679 0.2342 0.1784 26783TIP3 H236924 6.983 3.136 0.781 -1.1521 0.7491 0.3943 26784TIP3 OH236925 11.297 4.669 9.425 -0.4027 -0.5220 0.1553 26784TIP3 H136926 11.323 4.577 9.437 -1.6700 -0.6995 1.9528 26784TIP3 H236927 11.349 4.717 9.489 -0.5948 -0.1709 0.0488 26785TIP3 OH236928 9.944 10.324 0.900 -0.0496 -0.4244 -0.0538 26785TIP3 H136929 10.029 10.354 0.869 -1.3211 2.1391 -1.4211 26785TIP3 H236930 9.903 10.285 0.823 -1.6677 2.2816 -0.6962 26786TIP3 OH236931 7.965 0.789 9.784 0.6218 -0.4449 -0.3742 26786TIP3 H136932 7.893 0.810 9.724 0.2789 1.3478 0.5818 26786TIP3 H236933 8.044 0.792 9.730 -0.0040 -3.3433 -1.6452 26787TIP3 OH236934 1.353 1.219 4.633 -0.4748 -0.0757 0.3965 26787TIP3 H136935 1.378 1.250 4.720 1.4728 -0.0441 -0.1214 26787TIP3 H236936 1.350 1.123 4.642 0.1777 -0.0987 0.3966 26788TIP3 OH236937 1.912 8.476 12.056 -0.0839 0.3979 0.6115 26788TIP3 H136938 1.821 8.499 12.040 -0.6341 -0.1458 2.7352 26788TIP3 H236939 1.912 8.381 12.063 1.2372 0.0448 -2.4527 26789TIP3 OH236940 9.315 1.734 11.743 -0.1174 0.2201 -0.2590 26789TIP3 H136941 9.244 1.761 11.684 0.3286 -2.0619 -1.9919 26789TIP3 H236942 9.272 1.715 11.826 -1.2783 0.4261 -0.7965 26790TIP3 OH236943 9.258 5.850 10.175 0.0240 -0.7179 -0.1026 26790TIP3 H136944 9.230 5.864 10.085 -0.2440 0.8747 0.2034 26790TIP3 H236945 9.351 5.829 10.169 0.8204 2.4481 -0.6147 26791TIP3 OH236946 3.829 0.296 2.795 -0.2347 -0.2511 -0.1414 26791TIP3 H136947 3.775 0.249 2.859 -1.6103 0.5110 -0.7040 26791TIP3 H236948 3.914 0.305 2.837 -0.9182 -0.3458 1.3137 26792TIP3 OH236949 10.651 7.565 3.294 0.3598 -0.0952 0.4373 26792TIP3 H136950 10.593 7.546 3.220 1.0585 -0.4548 -0.0251 26792TIP3 H236951 10.620 7.508 3.364 0.9233 -1.1804 -0.1885 26793TIP3 OH236952 3.143 8.514 0.089 0.2070 -0.0461 0.5953 26793TIP3 H136953 3.234 8.518 0.118 0.3043 0.0859 0.2771 26793TIP3 H236954 3.144 8.454 0.015 0.6632 2.4725 -1.6177 26794TIP3 OH236955 8.365 5.034 9.171 -0.9584 -0.5037 -0.6282 26794TIP3 H136956 8.292 5.059 9.113 -0.0085 0.2201 -1.5550 26794TIP3 H236957 8.443 5.041 9.116 -0.1277 -0.7974 0.4733 26795TIP3 OH236958 6.993 5.806 11.604 -0.8363 -0.4336 -0.5463 26795TIP3 H136959 7.079 5.783 11.639 -1.0161 -1.1900 -0.5747 26795TIP3 H236960 7.010 5.826 11.512 -0.6117 -0.0684 -0.4256 26796TIP3 OH236961 7.368 10.796 9.987 0.0267 0.0934 -0.5335 26796TIP3 H136962 7.400 10.706 9.995 0.8740 0.3068 -1.3322 26796TIP3 H236963 7.358 10.827 10.077 2.8850 0.2959 -0.2071 26797TIP3 OH236964 5.495 3.293 8.544 -0.0653 -0.0764 -0.3270 26797TIP3 H136965 5.490 3.328 8.633 1.9822 0.1930 -0.2623 26797TIP3 H236966 5.573 3.237 8.545 -1.0303 -1.5111 -1.4949 26798TIP3 OH236967 6.507 0.128 2.565 -0.0828 0.5924 0.2163 26798TIP3 H136968 6.462 0.208 2.594 -1.2679 -0.1358 0.4753 26798TIP3 H236969 6.537 0.149 2.477 -2.7183 0.5093 -0.8100 26799TIP3 OH236970 7.592 7.052 3.087 0.0268 0.8505 0.1288 26799TIP3 H136971 7.554 7.060 3.174 0.0500 0.0877 0.2174 26799TIP3 H236972 7.533 7.101 3.030 0.6229 2.3455 0.7270 26800TIP3 OH236973 1.841 7.131 8.109 0.0357 0.1557 -0.0551 26800TIP3 H136974 1.848 7.042 8.144 -2.2684 -0.4101 -0.8848 26800TIP3 H236975 1.931 7.165 8.113 0.9480 -2.1235 0.4275 26801TIP3 OH236976 9.818 10.645 11.543 0.6323 -0.4317 0.3984 26801TIP3 H136977 9.746 10.708 11.546 1.6623 0.7518 3.1411 26801TIP3 H236978 9.897 10.699 11.547 1.7466 -1.7398 -1.8130 26802TIP3 OH236979 11.591 0.036 2.405 -0.4962 0.0360 0.0198 26802TIP3 H136980 11.628 0.107 2.352 1.1707 -1.1286 -0.4827 26802TIP3 H236981 11.546 -0.021 2.342 -0.3996 -0.2073 0.1673 26803TIP3 OH236982 0.934 6.581 12.653 -0.2126 -0.0370 -0.3203 26803TIP3 H136983 0.861 6.642 12.645 -0.8286 -0.8334 -0.9323 26803TIP3 H236984 0.893 6.494 12.649 0.4913 -0.5267 1.8673 26804TIP3 OH236985 4.767 8.436 2.619 -0.1942 -0.1247 -0.5211 26804TIP3 H136986 4.683 8.474 2.595 -0.6080 -1.5379 -1.4544 26804TIP3 H236987 4.822 8.449 2.541 0.8175 1.6908 0.4343 26805TIP3 OH236988 7.174 7.848 2.324 0.0500 0.3514 0.0420 26805TIP3 H136989 7.242 7.799 2.278 0.6516 0.5974 0.6608 26805TIP3 H236990 7.093 7.823 2.280 0.2089 -1.9100 0.8792 26806TIP3 OH236991 9.214 6.904 9.381 -0.4018 0.1318 0.3613 26806TIP3 H136992 9.269 6.978 9.356 1.5386 -0.7350 1.8234 26806TIP3 H236993 9.126 6.940 9.385 0.0251 1.6223 -1.8798 26807TIP3 OH236994 7.954 0.940 3.619 -0.7846 0.0823 -0.0755 26807TIP3 H136995 7.870 0.981 3.639 -0.3187 1.3961 -0.6906 26807TIP3 H236996 7.950 0.918 3.526 0.5280 2.7968 -0.9025 26808TIP3 OH236997 2.964 10.121 10.266 0.5806 -0.0606 0.8635 26808TIP3 H136998 2.946 10.030 10.289 0.8730 -0.4451 -0.3654 26808TIP3 H236999 3.016 10.155 10.339 0.4709 -0.8715 1.3289 26809TIP3 OH237000 4.077 5.182 2.018 0.0004 0.3905 0.3050 26809TIP3 H137001 4.038 5.213 1.937 0.1112 0.4834 0.2864 26809TIP3 H237002 4.041 5.095 2.031 0.0000 0.3669 0.1438 26810TIP3 OH237003 2.827 1.254 9.443 0.4449 0.8586 0.4737 26810TIP3 H137004 2.742 1.231 9.407 -0.2900 0.5602 2.3028 26810TIP3 H237005 2.823 1.348 9.456 -0.1477 0.6564 1.8473 26811TIP3 OH237006 7.141 7.531 9.483 0.0389 0.2629 0.2322 26811TIP3 H137007 7.068 7.558 9.540 -0.3557 -0.6450 0.1686 26811TIP3 H237008 7.102 7.466 9.424 0.9118 -0.2565 0.2197 26812TIP3 OH237009 9.574 7.257 8.988 0.0611 0.1578 -0.2400 26812TIP3 H137010 9.640 7.294 8.929 0.2526 -1.4976 -1.1324 26812TIP3 H237011 9.550 7.174 8.947 -1.5656 0.0766 0.8030 26813TIP3 OH237012 8.378 8.389 1.893 0.3889 0.4084 -0.1415 26813TIP3 H137013 8.288 8.369 1.866 0.4345 -0.7425 0.4813 26813TIP3 H237014 8.384 8.484 1.888 -1.2108 0.6050 0.8560 26814TIP3 OH237015 9.564 6.668 9.162 -0.5310 -0.2392 -0.1130 26814TIP3 H137016 9.579 6.761 9.183 -1.6158 -0.2623 0.8818 26814TIP3 H237017 9.478 6.667 9.120 -1.8531 -1.0415 2.3779 26815TIP3 OH237018 7.007 5.506 1.243 -0.8295 0.2434 0.1671 26815TIP3 H137019 6.977 5.458 1.166 1.5353 0.5673 -1.0287 26815TIP3 H237020 7.030 5.593 1.210 -1.7629 1.1062 1.6666 26816TIP3 OH237021 9.130 8.052 9.021 -0.2045 -0.4052 -0.2787 26816TIP3 H137022 9.147 8.108 8.945 0.7176 -1.4953 -0.9135 26816TIP3 H237023 9.037 8.063 9.039 -0.1885 0.7824 -0.8086 26817TIP3 OH237024 5.685 11.016 4.411 -0.5095 -0.6346 0.5550 26817TIP3 H137025 5.656 10.948 4.472 0.4241 0.4642 2.3114 26817TIP3 H237026 5.660 11.098 4.454 0.1266 0.1834 -0.5871 26818TIP3 OH237027 2.266 10.961 1.226 0.6044 0.4495 -0.7780 26818TIP3 H137028 2.288 10.868 1.231 -0.3629 0.2644 0.3578 26818TIP3 H237029 2.315 10.993 1.150 1.4288 -0.8460 -0.8239 26819TIP3 OH237030 5.108 11.275 3.877 -0.0166 -0.6363 -0.5885 26819TIP3 H137031 5.140 11.292 3.966 -1.7251 1.3855 -0.2959 26819TIP3 H237032 5.187 11.248 3.829 1.5498 1.0895 0.8395 26820TIP3 OH237033 6.871 8.790 2.429 -0.1075 0.5089 -0.1749 26820TIP3 H137034 6.788 8.743 2.421 -0.0773 0.6372 -1.5977 26820TIP3 H237035 6.927 8.732 2.481 -0.6842 -0.1621 -0.2872 26821TIP3 OH237036 3.646 9.377 2.858 0.0381 0.4199 0.1268 26821TIP3 H137037 3.577 9.423 2.907 -1.8238 -1.8024 -0.2168 26821TIP3 H237038 3.705 9.345 2.926 0.1368 1.3941 0.5201 26822TIP3 OH237039 11.175 5.299 11.712 0.1553 0.2816 0.1864 26822TIP3 H137040 11.121 5.223 11.734 0.9886 -0.7071 -1.0716 26822TIP3 H237041 11.161 5.359 11.785 -3.1972 0.3972 -0.4009 26823TIP3 OH237042 8.154 11.361 3.599 0.1054 0.2329 0.4335 26823TIP3 H137043 8.115 11.300 3.537 -0.2275 0.6688 0.2105 26823TIP3 H237044 8.120 11.446 3.573 2.9511 0.9841 -1.2493 26824TIP3 OH237045 3.248 7.484 10.648 -0.4998 -0.3916 -0.7333 26824TIP3 H137046 3.305 7.444 10.713 -1.3643 -1.1106 -0.4062 26824TIP3 H237047 3.228 7.413 10.586 0.3647 0.2922 -1.8427 26825TIP3 OH237048 8.252 9.818 1.683 -0.2787 -0.0942 -0.2363 26825TIP3 H137049 8.338 9.856 1.668 0.1764 -0.7266 0.6672 26825TIP3 H237050 8.200 9.889 1.721 -0.4187 0.5158 -1.5034 26826TIP3 OH237051 1.451 6.536 1.045 -0.0330 -0.0002 0.0653 26826TIP3 H137052 1.363 6.503 1.027 -0.5450 2.5593 -3.0810 26826TIP3 H237053 1.500 6.518 0.965 1.3558 1.4616 0.5396 26827TIP3 OH237054 2.346 2.707 0.514 -0.0354 -0.4892 -0.6883 26827TIP3 H137055 2.269 2.749 0.550 1.4153 0.2887 1.7236 26827TIP3 H237056 2.329 2.703 0.420 -2.4510 0.7615 -0.3822 26828TIP3 OH237057 4.551 0.309 1.032 0.1906 0.3358 0.4063 26828TIP3 H137058 4.523 0.379 1.091 0.4669 1.9157 -1.2488 26828TIP3 H237059 4.645 0.298 1.051 0.6701 2.0067 -0.8156 26829TIP3 OH237060 0.142 0.551 0.305 -0.0522 0.5869 -0.6943 26829TIP3 H137061 0.173 0.465 0.279 0.5873 0.8518 -0.8486 26829TIP3 H237062 0.180 0.564 0.393 1.0796 1.2886 -1.2536 26830TIP3 OH237063 9.621 10.585 12.731 -0.3909 -0.6314 -0.6503 26830TIP3 H137064 9.652 10.669 12.764 3.2429 -2.0569 -0.0222 26830TIP3 H237065 9.621 10.528 12.808 -0.8948 -1.7078 -1.4199 26831TIP3 OH237066 8.553 10.245 12.145 0.3415 -0.3184 0.2853 26831TIP3 H137067 8.496 10.189 12.197 -0.8114 0.8147 0.3063 26831TIP3 H237068 8.497 10.274 12.072 1.4145 -0.5255 -0.6441 26832TIP3 OH237069 8.364 8.853 12.890 0.1360 0.3645 0.4343 26832TIP3 H137070 8.344 8.890 12.976 2.2344 1.7211 0.4098 26832TIP3 H237071 8.320 8.912 12.828 -0.1952 0.2197 0.5305 26833TIP3 OH237072 0.746 7.030 1.480 -0.0981 -0.3744 0.0084 26833TIP3 H137073 0.675 7.061 1.424 -0.8807 -0.6085 0.8477 26833TIP3 H237074 0.825 7.037 1.425 -0.3257 2.4209 -0.0971 26834TIP3 OH237075 1.635 8.975 3.684 0.2177 -0.5657 0.2263 26834TIP3 H137076 1.642 8.884 3.713 0.6260 -0.6702 -0.1925 26834TIP3 H237077 1.700 8.983 3.614 -1.3214 -0.5368 -1.2447 26835TIP3 OH237078 7.785 2.394 10.405 -0.4671 0.1959 0.0612 26835TIP3 H137079 7.761 2.357 10.320 0.6850 1.6735 -0.9558 26835TIP3 H237080 7.705 2.435 10.438 -0.8856 -0.2776 -0.3641 26836TIP3 OH237081 4.368 10.433 1.642 0.4409 0.1346 -0.1172 26836TIP3 H137082 4.447 10.381 1.628 0.4922 0.5805 -1.7282 26836TIP3 H237083 4.398 10.524 1.632 -0.0445 0.3769 0.5521 26837TIP3 OH237084 10.279 0.074 9.200 -0.1049 -0.4259 0.5742 26837TIP3 H137085 10.265 0.160 9.161 0.3218 -0.9143 -0.6778 26837TIP3 H237086 10.263 0.012 9.129 -1.5325 -1.4653 1.7349 26838TIP3 OH237087 4.866 11.156 3.961 -0.9014 0.3541 -0.0948 26838TIP3 H137088 4.949 11.192 3.928 0.2618 -0.8475 1.3834 26838TIP3 H237089 4.800 11.219 3.931 0.6265 1.8060 -0.6104 26839TIP3 OH237090 0.399 7.167 10.084 -0.2338 -0.3246 0.3324 26839TIP3 H137091 0.319 7.127 10.050 -1.1603 -0.2539 2.2923 26839TIP3 H237092 0.432 7.219 10.012 -1.6323 -0.8308 -0.7218 26840TIP3 OH237093 9.620 10.093 4.628 -0.6127 -0.8425 -0.1879 26840TIP3 H137094 9.529 10.122 4.617 0.2650 1.6359 -1.5713 26840TIP3 H237095 9.657 10.155 4.692 0.7715 -0.1471 -1.6162 26841TIP3 OH237096 3.446 8.040 2.870 -0.2739 0.3485 -0.2755 26841TIP3 H137097 3.355 8.044 2.900 -0.3292 -0.4151 -0.3197 26841TIP3 H237098 3.472 8.131 2.860 -0.9354 0.5786 0.0435 26842TIP3 OH237099 1.214 5.021 11.850 -0.3366 -0.3213 -0.0930 26842TIP3 H137100 1.269 5.011 11.773 -1.0097 -0.0731 -0.6145 26842TIP3 H237101 1.275 5.017 11.924 0.6207 1.6490 -0.7075 26843TIP3 OH237102 5.527 2.090 11.640 0.0457 -0.0714 -1.0236 26843TIP3 H137103 5.483 2.175 11.653 -0.0415 -0.2772 0.1045 26843TIP3 H237104 5.468 2.042 11.582 0.0690 0.6138 -1.6331 26844TIP3 OH237105 2.766 10.563 9.840 -0.7727 -0.3528 -0.1683 26844TIP3 H137106 2.839 10.524 9.792 -0.9868 -0.5295 -0.3548 26844TIP3 H237107 2.702 10.492 9.849 -0.8644 -0.2380 0.1134 26845TIP3 OH237108 0.106 10.636 0.973 0.1858 0.1708 0.0038 26845TIP3 H137109 0.031 10.658 1.028 -0.7383 -1.1752 -0.6546 26845TIP3 H237110 0.172 10.605 1.034 0.7540 2.6037 0.7335 26846TIP3 OH237111 11.804 8.617 8.152 -0.3713 0.0634 -0.1820 26846TIP3 H137112 11.849 8.569 8.084 -1.6821 -0.7916 -0.4914 26846TIP3 H237113 11.735 8.666 8.106 -1.5186 -0.8196 0.5324 26847TIP3 OH237114 11.749 10.982 2.227 0.7823 -0.4043 0.9670 26847TIP3 H137115 11.728 10.907 2.282 0.4235 -0.5710 0.6078 26847TIP3 H237116 11.834 11.012 2.258 0.7695 -0.7505 1.3385 26848TIP3 OH237117 7.311 11.114 12.352 0.2960 -0.1710 -0.2509 26848TIP3 H137118 7.376 11.163 12.302 -0.0069 2.2662 1.5876 26848TIP3 H237119 7.227 11.141 12.315 0.1475 0.4170 0.4927 26849TIP3 OH237120 10.489 0.180 10.915 0.1408 -0.3321 0.6794 26849TIP3 H137121 10.479 0.268 10.952 0.0368 -0.6294 1.3774 26849TIP3 H237122 10.581 0.176 10.890 -0.4402 0.9931 -2.0759 26850TIP3 OH237123 2.791 10.459 10.645 -0.2140 -0.4905 -0.7420 26850TIP3 H137124 2.734 10.382 10.652 -0.1640 -0.5507 -1.0113 26850TIP3 H237125 2.854 10.448 10.716 -0.1106 -0.7782 -0.8755 26851TIP3 OH237126 8.958 7.051 10.876 -0.3150 0.3074 0.5642 26851TIP3 H137127 8.911 7.114 10.931 -0.0160 1.7255 -0.7216 26851TIP3 H237128 9.050 7.063 10.899 -0.3924 -1.3146 1.9188 26852TIP3 OH237129 5.347 8.685 0.338 0.3110 -0.0754 -0.6106 26852TIP3 H137130 5.338 8.592 0.358 -2.4735 0.6208 2.1361 26852TIP3 H237131 5.284 8.701 0.268 1.3682 -0.3456 -1.6518 26853TIP3 OH237132 9.031 10.277 0.988 0.3059 0.1855 -0.2906 26853TIP3 H137133 9.053 10.211 1.054 -1.1041 0.3169 0.3527 26853TIP3 H237134 9.092 10.349 1.005 -0.4444 0.4861 1.3313 26854TIP3 OH237135 7.972 9.084 12.821 0.7046 0.1963 0.0916 26854TIP3 H137136 7.914 9.066 12.895 3.2605 2.6649 2.9736 26854TIP3 H237137 7.978 9.001 12.775 -2.1785 -1.0850 1.7338 26855TIP3 OH237138 10.132 10.280 8.283 -0.4498 -0.1150 -0.4778 26855TIP3 H137139 10.047 10.314 8.256 -0.5112 0.7959 0.7870 26855TIP3 H237140 10.159 10.224 8.210 -1.4175 0.8054 -1.5958 26856TIP3 OH237141 8.453 10.051 10.174 0.8339 -0.3642 -0.6185 26856TIP3 H137142 8.460 10.030 10.081 -1.1039 1.4437 -1.2585 26856TIP3 H237143 8.386 10.119 10.178 1.4654 0.2122 2.0337 26857TIP3 OH237144 0.959 9.526 8.877 0.0404 0.1462 -0.6158 26857TIP3 H137145 1.043 9.571 8.884 0.9975 -1.5908 -0.2849 26857TIP3 H237146 0.895 9.590 8.908 1.4707 0.8164 1.1695 26858TIP3 OH237147 7.459 7.083 10.071 -0.7571 0.7313 0.0168 26858TIP3 H137148 7.379 7.065 10.023 -0.8851 2.6877 -0.5808 26858TIP3 H237149 7.439 7.058 10.162 -2.4762 2.2657 0.1162 26859TIP3 OH237150 2.115 5.956 9.995 -0.1734 0.4246 -0.2462 26859TIP3 H137151 2.023 5.981 9.995 -0.7595 -1.3129 -2.4073 26859TIP3 H237152 2.133 5.932 9.903 2.0803 -0.4453 0.3459 26860TIP3 OH237153 9.555 0.429 9.389 -0.7806 0.3733 -0.4668 26860TIP3 H137154 9.527 0.354 9.337 -0.9254 -0.3753 0.6403 26860TIP3 H237155 9.611 0.391 9.457 -2.6683 0.9050 1.5263 26861TIP3 OH237156 3.112 10.276 11.379 -0.5026 -0.4941 -0.1618 26861TIP3 H137157 3.147 10.358 11.415 -0.3284 0.1139 -1.6339 26861TIP3 H237158 3.143 10.208 11.439 1.1799 0.2852 -0.0899 26862TIP3 OH237159 8.099 8.459 11.329 0.3362 0.1080 0.0104 26862TIP3 H137160 8.094 8.387 11.392 -0.8715 0.7910 0.7337 26862TIP3 H237161 8.058 8.533 11.373 -1.9323 0.2328 -2.1067 26863TIP3 OH237162 1.591 10.617 4.279 -0.6721 0.9790 -0.4552 26863TIP3 H137163 1.594 10.529 4.241 -0.6605 0.8876 -0.2409 26863TIP3 H237164 1.583 10.675 4.203 -6.9906 0.6045 -0.6618 26864TIP3 OH237165 8.267 2.085 3.650 0.1629 -0.2014 0.1873 26864TIP3 H137166 8.329 2.015 3.667 -0.0253 0.3629 4.0477 26864TIP3 H237167 8.300 2.128 3.571 3.2692 -1.4364 0.6711 26865TIP3 OH237168 4.635 5.756 11.554 0.0305 -0.2060 0.2115 26865TIP3 H137169 4.620 5.790 11.467 1.6206 -0.9025 -0.3885 26865TIP3 H237170 4.719 5.709 11.547 -0.7225 -1.8805 1.6351 26866TIP3 OH237171 11.482 6.141 3.043 0.2651 0.4004 -0.5202 26866TIP3 H137172 11.534 6.220 3.029 0.6109 0.4947 1.1110 26866TIP3 H237173 11.544 6.078 3.080 -0.6679 0.4166 1.1731 26867TIP3 OH237174 2.562 6.456 2.802 0.4655 0.0084 0.7005 26867TIP3 H137175 2.601 6.411 2.727 -1.4635 -1.0810 0.2918 26867TIP3 H237176 2.612 6.424 2.878 0.0424 -1.7709 0.2638 26868TIP3 OH237177 10.029 3.612 12.850 -0.8829 -0.0990 -0.2304 26868TIP3 H137178 10.052 3.701 12.826 0.7671 -0.4653 -0.1215 26868TIP3 H237179 10.014 3.616 12.945 0.4821 -0.1585 0.0082 26869TIP3 OH237180 8.279 1.261 9.466 -0.5064 -0.4918 0.0482 26869TIP3 H137181 8.218 1.255 9.393 -0.5264 1.3081 -0.1427 26869TIP3 H237182 8.316 1.173 9.474 -0.7892 -0.8343 -1.8704 26870TIP3 OH237183 1.624 5.358 9.062 -0.1931 -0.3432 0.0239 26870TIP3 H137184 1.596 5.443 9.095 -0.4489 0.3433 -1.8599 26870TIP3 H237185 1.558 5.334 8.997 0.8808 -1.0637 -0.8492 26871TIP3 OH237186 7.634 3.164 7.824 -0.2521 0.2367 -0.2009 26871TIP3 H137187 7.541 3.159 7.845 -0.2822 0.5528 -0.2436 26871TIP3 H237188 7.656 3.077 7.791 -0.3886 -0.0263 0.3851 26872TIP3 OH237189 6.569 4.621 0.691 0.2748 -0.1997 0.2568 26872TIP3 H137190 6.569 4.630 0.786 2.0892 1.7809 0.1381 26872TIP3 H237191 6.509 4.689 0.660 1.4849 0.7611 -0.0602 26873TIP3 OH237192 6.130 7.922 10.666 0.4297 -0.3147 -0.6085 26873TIP3 H137193 6.044 7.882 10.657 0.1951 0.1760 -0.5565 26873TIP3 H237194 6.143 7.970 10.584 0.2682 0.3577 -0.2371 26874TIP3 OH237195 3.758 7.804 0.410 0.4558 0.1718 -0.6009 26874TIP3 H137196 3.727 7.859 0.482 0.3791 -0.0999 -0.4226 26874TIP3 H237197 3.853 7.808 0.416 0.4551 0.6754 -0.8917 26875TIP3 OH237198 1.423 4.755 3.010 -0.1465 0.5119 0.5050 26875TIP3 H137199 1.486 4.710 2.953 -2.1648 -4.1727 1.5053 26875TIP3 H237200 1.364 4.799 2.949 0.3260 -0.5753 -0.8014 26876TIP3 OH237201 11.000 4.539 3.265 -0.1448 -0.5560 -0.4194 26876TIP3 H137202 10.999 4.443 3.271 -1.4469 -0.6043 -1.0457 26876TIP3 H237203 11.003 4.557 3.171 -0.8152 -0.0002 -0.3432 26877TIP3 OH237204 11.333 0.733 8.666 0.2561 -0.0464 0.1725 26877TIP3 H137205 11.424 0.708 8.679 -0.4197 -2.1282 1.3479 26877TIP3 H237206 11.303 0.759 8.753 -0.5249 -0.2848 -0.0168 26878TIP3 OH237207 9.207 3.206 3.931 0.1270 0.4408 -0.0185 26878TIP3 H137208 9.203 3.293 3.891 0.7037 0.7910 0.6738 26878TIP3 H237209 9.300 3.186 3.933 0.0255 0.0077 0.2699 26879TIP3 OH237210 6.507 6.212 12.810 0.0126 0.3006 0.1670 26879TIP3 H137211 6.418 6.197 12.780 0.0720 -0.1014 0.1885 26879TIP3 H237212 6.550 6.255 12.736 -0.0760 0.0896 -0.0078 26880TIP3 OH237213 9.647 7.712 10.621 0.6853 -0.4993 -0.2454 26880TIP3 H137214 9.738 7.682 10.615 0.7784 -0.3675 0.4559 26880TIP3 H237215 9.595 7.634 10.603 0.9255 -0.4997 -1.0136 26881TIP3 OH237216 2.469 1.540 1.581 0.4787 -0.2075 0.0968 26881TIP3 H137217 2.385 1.512 1.615 0.1919 0.3652 -0.1315 26881TIP3 H237218 2.530 1.524 1.653 -0.0871 0.8082 0.8218 26882TIP3 OH237219 4.129 8.753 0.175 0.6945 -0.2390 0.3229 26882TIP3 H137220 4.176 8.774 0.095 1.8004 0.2619 1.0897 26882TIP3 H237221 4.180 8.683 0.215 -0.0993 -0.8005 0.3838 26883TIP3 OH237222 8.426 3.892 8.878 -0.1434 0.5859 0.2549 26883TIP3 H137223 8.412 3.980 8.843 -1.1622 1.1797 2.0057 26883TIP3 H237224 8.374 3.835 8.822 -1.1619 1.4063 0.3309 26884TIP3 OH237225 7.127 2.675 3.147 0.1620 -0.5023 -0.0966 26884TIP3 H137226 7.188 2.604 3.168 -0.7025 -0.9290 1.1172 26884TIP3 H237227 7.060 2.670 3.216 -0.2875 1.0625 -0.3785 26885TIP3 OH237228 9.842 11.007 12.504 0.1686 -0.2652 -0.3277 26885TIP3 H137229 9.934 11.008 12.529 0.5706 -0.0801 -1.7105 26885TIP3 H237230 9.843 11.015 12.408 -1.1796 -2.8562 -0.6594 26886TIP3 OH237231 10.968 4.344 12.794 0.2662 -0.7802 -0.0309 26886TIP3 H137232 10.878 4.343 12.826 -0.1725 2.9055 -0.7399 26886TIP3 H237233 11.022 4.341 12.874 -0.5660 -0.6744 0.5510 26887TIP3 OH237234 1.028 6.319 2.502 -0.9118 -0.1738 -0.0693 26887TIP3 H137235 1.098 6.256 2.487 -1.1836 -0.5597 0.2720 26887TIP3 H237236 1.053 6.396 2.450 0.3058 0.1079 0.8910 26888TIP3 OH237237 4.027 5.059 10.504 -0.4990 0.4366 -0.0036 26888TIP3 H137238 4.015 5.031 10.594 -0.3961 0.7426 0.1074 26888TIP3 H237239 3.967 5.133 10.493 -0.8458 0.1143 -0.3248 26889TIP3 OH237240 9.333 9.581 9.483 -0.3794 0.0474 -0.3416 26889TIP3 H137241 9.283 9.552 9.560 -1.0405 1.3895 -0.2366 26889TIP3 H237242 9.298 9.528 9.411 0.9073 -1.9140 0.3962 26890TIP3 OH237243 4.497 3.484 4.139 -0.0346 0.4222 -0.0042 26890TIP3 H137244 4.447 3.519 4.065 -0.4315 -0.0749 0.0175 26890TIP3 H237245 4.481 3.546 4.210 2.2022 2.1914 -0.9149 26891TIP3 OH237246 5.724 1.228 9.503 -0.3389 0.0879 0.2959 26891TIP3 H137247 5.814 1.226 9.471 -0.2239 0.1045 0.6208 26891TIP3 H237248 5.731 1.218 9.598 -0.8351 -3.1673 0.1019 26892TIP3 OH237249 7.184 7.164 2.269 -0.3267 0.1367 -0.6343 26892TIP3 H137250 7.275 7.177 2.296 -0.5995 1.3271 -0.1807 26892TIP3 H237251 7.189 7.137 2.178 0.4660 0.6951 -0.7690 26893TIP3 OH237252 4.344 0.804 9.733 -0.6046 -0.1912 -0.6948 26893TIP3 H137253 4.326 0.881 9.679 0.8282 0.1960 -0.6690 26893TIP3 H237254 4.261 0.756 9.736 -2.1813 2.3604 0.9843 26894TIP3 OH237255 11.861 8.082 1.912 -0.1885 0.1887 0.0969 26894TIP3 H137256 11.877 8.081 1.818 1.3204 2.2758 0.2694 26894TIP3 H237257 11.791 8.146 1.924 -1.3855 -1.1181 0.3068 26895TIP3 OH237258 0.546 1.142 1.701 -0.5781 0.1706 0.8460 26895TIP3 H137259 0.494 1.109 1.628 0.3119 1.7252 -0.5815 26895TIP3 H237260 0.611 1.074 1.717 -0.1241 0.2319 -0.5714 26896TIP3 OH237261 4.154 5.866 2.499 -0.3355 0.5986 0.1601 26896TIP3 H137262 4.168 5.796 2.436 -1.5967 0.1720 0.3330 26896TIP3 H237263 4.123 5.940 2.447 0.8758 1.0177 -0.0053 26897TIP3 OH237264 9.737 3.786 1.704 0.3179 0.0296 0.0219 26897TIP3 H137265 9.757 3.791 1.611 -0.7372 -0.8609 -0.2603 26897TIP3 H237266 9.693 3.869 1.724 -0.5957 -0.3109 -0.5568 26898TIP3 OH237267 6.143 9.304 8.827 -0.5074 0.3273 -0.4434 26898TIP3 H137268 6.062 9.276 8.782 -0.0598 -0.3437 -0.8622 26898TIP3 H237269 6.178 9.374 8.772 -1.7187 1.9019 0.6951 26899TIP3 OH237270 2.179 6.116 11.405 0.1438 -0.4685 -0.0910 26899TIP3 H137271 2.145 6.205 11.413 0.3163 -0.2683 -1.3473 26899TIP3 H237272 2.245 6.122 11.336 -0.4969 -1.7524 -0.8479 26900TIP3 OH237273 3.034 0.797 9.727 -0.7828 0.0904 0.5045 26900TIP3 H137274 3.025 0.717 9.779 1.8998 1.5195 3.4770 26900TIP3 H237275 3.126 0.798 9.700 -1.3641 0.9960 -1.6997 26901TIP3 OH237276 4.988 10.433 9.188 0.6389 0.0785 -0.4225 26901TIP3 H137277 4.896 10.422 9.164 0.8550 -2.4015 -0.3100 26901TIP3 H237278 4.986 10.499 9.257 -0.8208 1.4822 -1.7096 26902TIP3 OH237279 4.342 10.994 1.137 -0.1577 0.2414 -0.3160 26902TIP3 H137280 4.409 10.982 1.070 0.9461 0.9319 0.6315 26902TIP3 H237281 4.329 11.089 1.140 -1.3527 0.1084 -0.6316 26903TIP3 OH237282 3.565 10.091 4.274 -0.3553 0.6105 -0.1870 26903TIP3 H137283 3.599 10.015 4.320 -1.6110 -0.6353 -1.2258 26903TIP3 H237284 3.478 10.064 4.245 -0.1298 1.7992 -2.1481 26904TIP3 OH237285 4.659 1.135 8.508 -0.0541 -0.0498 -0.2338 26904TIP3 H137286 4.706 1.054 8.486 0.3642 -0.1100 0.8293 26904TIP3 H237287 4.568 1.108 8.518 0.6032 -1.3820 4.4970 26905TIP3 OH237288 3.416 11.277 0.837 -0.4473 -0.7634 0.4391 26905TIP3 H137289 3.434 11.370 0.824 0.1679 -1.0639 -1.0445 26905TIP3 H237290 3.497 11.242 0.874 -0.8163 -0.6603 1.3850 26906TIP3 OH237291 9.817 3.150 10.288 0.3304 -0.2626 -0.5102 26906TIP3 H137292 9.860 3.135 10.372 -0.9021 0.5628 0.2908 26906TIP3 H237293 9.782 3.064 10.264 1.7665 -0.7949 -0.8436 26907TIP3 OH237294 6.607 8.803 9.589 0.6224 -0.0919 -0.1736 26907TIP3 H137295 6.580 8.820 9.679 1.5958 -0.1342 0.1373 26907TIP3 H237296 6.537 8.840 9.535 0.1394 0.1236 0.5975 26908TIP3 OH237297 8.851 7.786 8.969 -0.4649 -0.6004 -0.3280 26908TIP3 H137298 8.880 7.695 8.971 1.2142 -0.0858 0.8411 26908TIP3 H237299 8.762 7.784 9.003 0.4000 -1.5691 2.0434 26909TIP3 OH237300 9.640 7.551 8.846 -0.1216 0.5045 0.1136 26909TIP3 H137301 9.571 7.571 8.909 0.8033 2.2233 0.6546 26909TIP3 H237302 9.597 7.554 8.761 -1.0972 -0.4081 0.5678 26910TIP3 OH237303 4.666 6.627 1.364 0.6994 0.3736 0.3699 26910TIP3 H137304 4.687 6.535 1.381 -0.4840 0.4309 2.5004 26910TIP3 H237305 4.751 6.669 1.350 1.4332 -0.6791 1.4465 26911TIP3 OH237306 3.243 0.560 10.467 0.2181 -0.0606 0.2465 26911TIP3 H137307 3.270 0.618 10.395 -1.0407 -0.3303 -0.4772 26911TIP3 H237308 3.274 0.604 10.546 0.3455 0.9984 -0.3742 26912TIP3 OH237309 6.111 2.429 8.453 0.2467 -0.4415 -0.0424 26912TIP3 H137310 6.162 2.348 8.453 0.4757 -0.3351 -1.6120 26912TIP3 H237311 6.157 2.487 8.513 -1.2346 -2.1914 3.0464 26913TIP3 OH237312 8.363 7.906 11.328 -0.4002 -0.2310 -0.1095 26913TIP3 H137313 8.382 7.834 11.268 0.4931 -0.0361 -0.0654 26913TIP3 H237314 8.385 7.872 11.414 -2.8536 -0.9501 0.3139 26914TIP3 OH237315 2.258 7.947 11.812 0.2559 -0.3080 -0.2834 26914TIP3 H137316 2.330 7.888 11.788 2.0043 1.1475 1.0824 26914TIP3 H237317 2.301 8.018 11.860 -1.7293 2.1382 -1.8975 26915TIP3 OH237318 8.796 7.413 1.078 -0.6236 -0.0708 0.3987 26915TIP3 H137319 8.861 7.349 1.049 -0.5610 -0.0035 0.3925 26915TIP3 H237320 8.839 7.498 1.069 0.0023 -0.1410 2.2349 26916TIP3 OH237321 5.244 5.136 10.119 -0.0479 0.4499 0.8662 26916TIP3 H137322 5.222 5.102 10.206 1.0219 -1.3787 0.4672 26916TIP3 H237323 5.310 5.076 10.086 -1.3115 0.3741 -1.7201 26917TIP3 OH237324 8.668 9.785 10.703 -0.1364 -0.0242 0.0521 26917TIP3 H137325 8.586 9.797 10.751 -0.2269 1.1792 -0.3752 26917TIP3 H237326 8.642 9.777 10.612 0.0281 -2.4471 0.1507 26918TIP3 OH237327 1.282 4.595 9.725 -0.1573 -0.0664 0.4417 26918TIP3 H137328 1.221 4.618 9.655 -0.3676 -0.0317 0.6350 26918TIP3 H237329 1.296 4.501 9.713 1.3420 0.2707 -0.8525 26919TIP3 OH237330 3.894 6.271 12.100 -0.0101 0.2659 -0.3529 26919TIP3 H137331 3.856 6.185 12.083 1.1284 -0.4855 0.6486 26919TIP3 H237332 3.932 6.298 12.017 2.0501 -1.5142 -0.0874 26920TIP3 OH237333 6.224 11.544 9.956 -0.0566 -0.1325 -0.6358 26920TIP3 H137334 6.287 11.616 9.964 -0.3646 0.0938 -0.1962 26920TIP3 H237335 6.225 11.501 10.041 -0.2405 -0.3451 -0.7389 26921TIP3 OH237336 8.051 6.287 10.288 -0.0995 0.3840 0.2256 26921TIP3 H137337 8.111 6.309 10.359 -0.2316 -0.5476 0.6419 26921TIP3 H237338 7.997 6.365 10.277 0.7615 1.0000 0.2752 26922TIP3 OH237339 0.702 9.739 1.424 0.1090 0.0043 -0.4830 26922TIP3 H137340 0.689 9.829 1.393 -0.6164 -0.0001 -0.1996 26922TIP3 H237341 0.647 9.731 1.502 -0.2922 -0.8660 -0.8378 26923TIP3 OH237342 11.648 9.934 3.625 1.0410 0.1041 0.9932 26923TIP3 H137343 11.570 9.902 3.669 -0.7470 1.0544 -1.3036 26923TIP3 H237344 11.627 9.933 3.532 4.3919 -1.1463 0.0845 26924TIP3 OH237345 10.526 8.817 0.745 0.6561 -0.1424 0.6133 26924TIP3 H137346 10.481 8.901 0.747 -0.6497 -0.8128 0.2058 26924TIP3 H237347 10.579 8.817 0.825 0.6175 1.0188 0.6629 26925TIP3 OH237348 1.406 5.012 12.621 0.4999 -0.1716 0.0425 26925TIP3 H137349 1.498 4.991 12.605 -0.4365 -2.8021 -2.6459 26925TIP3 H237350 1.370 5.033 12.535 -1.4998 0.6281 0.9892 26926TIP3 OH237351 7.833 8.849 1.850 0.1262 -0.4212 -0.7005 26926TIP3 H137352 7.894 8.813 1.914 -0.7006 -1.3164 -0.3884 26926TIP3 H237353 7.877 8.927 1.817 1.8823 -1.5518 -1.2098 26927TIP3 OH237354 9.989 2.982 1.345 -0.1149 0.0624 -0.2646 26927TIP3 H137355 9.898 2.959 1.363 0.0679 0.6186 1.5722 26927TIP3 H237356 9.984 3.059 1.289 -0.8629 1.7407 1.9879 26928TIP3 OH237357 5.121 6.411 3.803 -0.2345 -0.0884 0.4427 26928TIP3 H137358 5.200 6.361 3.823 -0.3006 0.9396 4.2159 26928TIP3 H237359 5.149 6.475 3.737 1.0005 -2.1557 -1.1380 26929TIP3 OH237360 0.740 5.354 11.154 0.0886 0.4750 -0.0168 26929TIP3 H137361 0.673 5.288 11.137 0.1078 0.4867 -0.1345 26929TIP3 H237362 0.704 5.435 11.118 1.0352 0.0890 -1.9207 26930TIP3 OH237363 9.649 8.917 12.390 -0.4518 0.4471 0.1421 26930TIP3 H137364 9.692 8.982 12.334 -1.7406 2.0807 0.9477 26930TIP3 H237365 9.563 8.904 12.350 -0.4184 -0.3592 0.3067 26931TIP3 OH237366 7.242 3.357 10.570 -0.0393 0.1640 -0.3057 26931TIP3 H137367 7.154 3.351 10.607 -0.2860 -0.7368 -1.0091 26931TIP3 H237368 7.228 3.355 10.475 0.7591 -0.2724 -0.4202 26932TIP3 OH237369 7.404 0.951 3.499 0.4254 0.3998 -0.4546 26932TIP3 H137370 7.450 0.900 3.432 0.5532 -0.9630 0.6136 26932TIP3 H237371 7.454 1.032 3.507 4.2843 -1.9006 2.3027 26933TIP3 OH237372 2.298 5.075 0.010 -0.0244 0.5728 -0.1403 26933TIP3 H137373 2.380 5.070 0.059 0.3757 1.5860 -0.6691 26933TIP3 H237374 2.306 5.154 -0.042 -1.0611 0.3165 -0.7276 26934TIP3 OH237375 11.205 7.627 0.879 0.3400 -0.2862 0.0792 26934TIP3 H137376 11.191 7.705 0.932 -0.2964 -0.2082 -0.2070 26934TIP3 H237377 11.285 7.646 0.829 -0.2869 0.5348 -0.6358 26935TIP3 OH237378 10.422 10.132 1.642 -0.3009 0.2871 0.1653 26935TIP3 H137379 10.346 10.186 1.660 -0.0457 0.6269 0.2196 26935TIP3 H237380 10.463 10.119 1.727 -1.2608 -1.3692 0.4368 26936TIP3 OH237381 1.619 3.611 10.935 0.2653 -0.3602 -0.0430 26936TIP3 H137382 1.673 3.581 10.861 1.1266 -1.9869 1.1758 26936TIP3 H237383 1.531 3.578 10.915 -0.3295 2.0710 -1.9093 26937TIP3 OH237384 5.755 3.831 11.545 0.2343 -0.2134 -0.9213 26937TIP3 H137385 5.712 3.751 11.514 2.0337 -2.0212 0.8571 26937TIP3 H237386 5.836 3.799 11.587 1.3329 2.6212 -0.6808 26938TIP3 OH237387 0.008 8.004 10.825 0.1498 0.0221 -0.3043 26938TIP3 H137388 0.103 7.995 10.831 -0.0508 -1.5690 4.3189 26938TIP3 H237389 -0.022 7.916 10.805 -0.4785 0.6980 -2.7210 26939TIP3 OH237390 9.328 5.391 4.161 0.4742 -0.1690 0.4567 26939TIP3 H137391 9.413 5.360 4.130 0.9385 0.4150 1.0982 26939TIP3 H237392 9.308 5.467 4.107 -0.1621 -0.9292 -0.4085 26940TIP3 OH237393 11.152 11.260 12.819 -0.3110 -0.3386 -0.1017 26940TIP3 H137394 11.088 11.301 12.762 -1.7170 -0.6214 1.1958 26940TIP3 H237395 11.109 11.181 12.851 0.2907 -0.0477 1.5482 26941TIP3 OH237396 8.916 10.111 0.809 0.0943 -0.5407 -0.1791 26941TIP3 H137397 8.849 10.111 0.877 1.0013 -0.4246 0.7273 26941TIP3 H237398 8.980 10.175 0.838 0.5625 -0.5825 -1.0841 26942TIP3 OH237399 1.379 2.287 4.429 -0.3211 0.6381 0.3215 26942TIP3 H137400 1.312 2.227 4.396 -1.4170 -0.1198 3.6129 26942TIP3 H237401 1.330 2.366 4.453 0.5678 1.4873 -0.5422 26943TIP3 OH237402 1.076 8.258 0.673 -0.1838 0.5527 -0.0966 26943TIP3 H137403 1.034 8.211 0.746 0.3360 -1.1952 -0.8795 26943TIP3 H237404 1.121 8.331 0.715 -0.2569 -0.1594 1.2970 26944TIP3 OH237405 8.909 10.394 9.256 0.0379 -0.0448 0.4662 26944TIP3 H137406 8.942 10.479 9.285 -0.3092 -0.0246 0.8163 26944TIP3 H237407 8.978 10.359 9.200 0.9092 -0.2548 1.6378 26945TIP3 OH237408 8.944 10.975 2.243 0.2952 -0.0747 -0.6452 26945TIP3 H137409 8.899 10.893 2.261 0.8226 -0.0982 0.6702 26945TIP3 H237410 8.874 11.041 2.243 0.0774 -0.2923 0.0464 26946TIP3 OH237411 4.872 4.899 11.555 -0.3151 0.0057 -0.2427 26946TIP3 H137412 4.781 4.892 11.584 -0.3890 0.5432 -0.3209 26946TIP3 H237413 4.869 4.964 11.484 0.2015 0.4028 0.0936 26947TIP3 OH237414 5.830 2.981 1.344 0.4885 -0.2761 -0.0021 26947TIP3 H137415 5.852 3.052 1.404 -0.9334 -0.9463 1.3949 26947TIP3 H237416 5.818 3.024 1.260 -1.8857 1.4886 1.0968 26948TIP3 OH237417 9.182 10.450 1.761 0.0951 0.1915 -0.4102 26948TIP3 H137418 9.142 10.366 1.741 -1.5822 0.1022 2.6426 26948TIP3 H237419 9.109 10.505 1.790 1.5331 1.6813 0.5737 26949TIP3 OH237420 9.731 1.811 4.521 -0.3470 -0.1397 0.0876 26949TIP3 H137421 9.771 1.787 4.605 -0.2469 -1.2101 -0.2603 26949TIP3 H237422 9.642 1.777 4.526 0.3903 -2.4457 -1.1895 26950TIP3 OH237423 9.895 3.281 0.088 -0.0615 -0.4805 -0.6868 26950TIP3 H137424 9.979 3.245 0.060 -0.5373 -1.1295 -1.3186 26950TIP3 H237425 9.870 3.231 0.165 -0.1213 -0.6567 -0.8199 26951TIP3 OH237426 1.411 2.257 10.943 -0.2283 -0.1277 -0.6154 26951TIP3 H137427 1.489 2.203 10.958 0.9557 1.2502 -1.5317 26951TIP3 H237428 1.361 2.209 10.877 -0.2228 -1.0754 0.0562 26952TIP3 OH237429 10.215 11.059 1.737 0.0897 0.0904 -0.0234 26952TIP3 H137430 10.290 11.025 1.786 0.2370 -0.5594 -0.6670 26952TIP3 H237431 10.139 11.036 1.790 0.2559 -0.4533 -0.0126 26953TIP3 OH237432 9.938 7.322 11.297 0.4414 0.0487 -0.6844 26953TIP3 H137433 9.875 7.250 11.294 -2.7313 2.5453 -0.4054 26953TIP3 H237434 10.021 7.282 11.323 -1.8081 -3.0859 2.6644 26954TIP3 OH237435 0.554 2.933 12.655 0.1375 0.1425 0.0182 26954TIP3 H137436 0.631 2.989 12.659 0.3858 -0.2347 0.5846 26954TIP3 H237437 0.480 2.992 12.669 0.3002 0.5356 -0.7152 26955TIP3 OH237438 3.224 5.467 2.304 -0.4370 -0.0212 -0.8341 26955TIP3 H137439 3.129 5.472 2.313 -0.3387 -1.2356 1.9120 26955TIP3 H237440 3.249 5.390 2.354 2.3722 2.9592 2.9867 26956TIP3 OH237441 7.355 6.830 12.670 -0.4548 -0.2534 0.0687 26956TIP3 H137442 7.446 6.821 12.643 -0.3390 0.6760 0.1246 26956TIP3 H237443 7.346 6.772 12.745 0.0198 -0.5539 -0.1076 26957TIP3 OH237444 5.552 0.811 9.698 -0.0404 -0.2644 0.0787 26957TIP3 H137445 5.568 0.776 9.610 1.1456 -0.7854 0.4788 26957TIP3 H237446 5.638 0.842 9.728 -0.8038 1.8105 0.2731 26958TIP3 OH237447 8.712 5.233 2.190 -0.4965 0.1184 0.2582 26958TIP3 H137448 8.664 5.163 2.146 -1.7463 0.9431 0.2232 26958TIP3 H237449 8.777 5.262 2.126 -0.9778 -0.0077 -0.2970 26959TIP3 OH237450 2.393 3.845 8.122 0.3061 0.2706 0.2371 26959TIP3 H137451 2.413 3.771 8.180 -1.3994 0.1076 0.6667 26959TIP3 H237452 2.438 3.824 8.040 -0.6354 -1.5626 0.1425 26960TIP3 OH237453 9.173 5.630 11.478 -0.4284 0.8152 0.8565 26960TIP3 H137454 9.176 5.561 11.545 -0.1500 0.4150 0.4387 26960TIP3 H237455 9.080 5.647 11.466 -0.5844 -0.6281 -0.1797 26961TIP3 OH237456 5.458 6.084 10.755 -0.1010 0.4864 -0.0197 26961TIP3 H137457 5.544 6.074 10.714 -0.3098 -0.0028 -0.3498 26961TIP3 H237458 5.417 5.998 10.745 -0.1226 0.3130 1.2906 26962TIP3 OH237459 10.177 3.730 11.937 -0.4706 0.1205 -0.5542 26962TIP3 H137460 10.165 3.697 12.026 0.3553 -0.2464 -0.5665 26962TIP3 H237461 10.260 3.778 11.941 0.4808 -1.3763 -1.5225 26963TIP3 OH237462 6.084 0.983 8.743 -0.2751 0.4694 0.0239 26963TIP3 H137463 6.110 1.067 8.782 -2.0907 0.5057 1.3094 26963TIP3 H237464 6.013 1.006 8.683 1.5851 0.2321 -2.4285 26964TIP3 OH237465 9.593 2.762 2.276 0.0890 -0.0608 -0.6566 26964TIP3 H137466 9.622 2.686 2.227 -0.0224 0.3025 -1.2940 26964TIP3 H237467 9.497 2.754 2.279 0.2028 -1.2431 1.4170 26965TIP3 OH237468 8.071 0.863 11.505 -0.4074 -0.0720 -0.5112 26965TIP3 H137469 8.012 0.838 11.576 0.0569 -3.7761 -1.2192 26965TIP3 H237470 8.157 0.834 11.533 0.5441 2.0233 -1.0103 26966TIP3 OH237471 0.698 8.964 3.785 0.4249 -0.0770 -0.6104 26966TIP3 H137472 0.721 8.950 3.876 -0.2334 1.0177 -0.2522 26966TIP3 H237473 0.767 8.921 3.735 0.5967 -0.9928 0.3953 26967TIP3 OH237474 5.213 8.532 1.942 0.1890 -0.5674 -0.0793 26967TIP3 H137475 5.173 8.449 1.967 0.3218 -0.7931 -0.6018 26967TIP3 H237476 5.300 8.508 1.911 0.5750 -0.1270 0.6296 26968TIP3 OH237477 9.007 6.595 1.896 0.2478 -0.2934 0.1518 26968TIP3 H137478 9.001 6.519 1.838 1.7834 -1.2316 1.1316 26968TIP3 H237479 9.094 6.630 1.881 0.0675 0.4196 0.7241 26969TIP3 OH237480 9.352 9.828 1.221 0.5520 0.1634 0.0811 26969TIP3 H137481 9.333 9.744 1.262 -1.3219 -0.3152 -1.5756 26969TIP3 H237482 9.385 9.883 1.292 1.0866 -1.7185 1.3637 26970TIP3 OH237483 10.656 2.107 9.056 0.2072 0.0692 -0.0728 26970TIP3 H137484 10.586 2.068 9.108 -0.2414 0.8896 -0.0412 26970TIP3 H237485 10.735 2.063 9.086 -0.1534 -0.0935 0.6817 26971TIP3 OH237486 6.070 8.393 4.400 -0.2051 0.1555 -0.3697 26971TIP3 H137487 6.075 8.413 4.493 -2.3080 0.7729 -0.3421 26971TIP3 H237488 5.988 8.434 4.371 0.1731 -0.4162 -2.3911 26972TIP3 OH237489 5.033 11.446 10.243 0.1313 -0.2560 -0.7399 26972TIP3 H137490 5.047 11.358 10.277 -1.4682 -0.0149 0.6670 26972TIP3 H237491 4.991 11.432 10.158 0.6317 -0.8413 -0.9023 26973TIP3 OH237492 0.685 8.221 8.989 -0.2408 0.3306 0.1045 26973TIP3 H137493 0.625 8.294 9.004 1.0802 1.1914 1.4278 26973TIP3 H237494 0.628 8.148 8.962 -1.6822 1.5654 -0.3354 26974TIP3 OH237495 1.891 9.736 3.408 -0.8372 -0.4785 -0.0296 26974TIP3 H137496 1.977 9.776 3.423 -2.0567 1.5077 2.5133 26974TIP3 H237497 1.844 9.800 3.355 -1.9533 0.2934 1.8327 26975TIP3 OH237498 10.601 4.504 12.661 0.0496 0.5379 -0.0812 26975TIP3 H137499 10.602 4.590 12.620 1.2222 0.9085 0.6808 26975TIP3 H237500 10.512 4.495 12.695 -0.3792 1.0091 -1.0364 26976TIP3 OH237501 7.147 9.096 3.137 0.8416 -0.1653 -0.5842 26976TIP3 H137502 7.185 9.151 3.068 1.4181 -0.0987 -0.2213 26976TIP3 H237503 7.195 9.120 3.216 -0.7844 0.8050 0.1585 26977TIP3 OH237504 -0.004 6.648 1.607 0.0332 -0.6203 0.7445 26977TIP3 H137505 -0.007 6.696 1.690 2.1118 -0.6890 0.9114 26977TIP3 H237506 0.051 6.702 1.550 -1.3541 -0.5800 -0.6270 26978TIP3 OH237507 10.462 2.399 0.086 0.5153 -0.0048 0.0184 26978TIP3 H137508 10.537 2.372 0.138 -0.2989 1.7456 2.2431 26978TIP3 H237509 10.500 2.444 0.010 1.7533 1.3919 1.3995 26979TIP3 OH237510 8.593 3.553 2.818 -0.2842 -0.0687 -0.2144 26979TIP3 H137511 8.634 3.620 2.764 0.2950 -0.8969 -0.8411 26979TIP3 H237512 8.539 3.601 2.880 0.2410 0.9753 -0.5446 26980TIP3 OH237513 3.537 6.570 11.769 0.2411 -0.0689 0.1173 26980TIP3 H137514 3.613 6.556 11.825 0.5255 1.7457 0.2525 26980TIP3 H237515 3.566 6.635 11.705 -0.6043 -0.8379 -1.0924 26981TIP3 OH237516 2.612 11.538 8.898 -0.2472 -0.5672 -0.2121 26981TIP3 H137517 2.519 11.558 8.894 -0.0899 0.4575 0.7358 26981TIP3 H237518 2.646 11.566 8.813 -0.6700 -0.2439 -0.2768 26982TIP3 OH237519 6.480 11.116 9.944 -0.2767 -0.0753 0.3674 26982TIP3 H137520 6.548 11.077 9.888 0.4204 -0.5038 1.4742 26982TIP3 H237521 6.444 11.188 9.892 1.3283 0.4363 -0.0781 26983TIP3 OH237522 6.406 11.208 10.588 -0.1075 -0.2526 -0.1469 26983TIP3 H137523 6.490 11.219 10.545 0.8897 -4.0858 0.4900 26983TIP3 H237524 6.424 11.219 10.681 -0.8102 1.0285 -0.1366 26984TIP3 OH237525 8.393 4.159 9.827 -0.2894 -0.2568 0.5742 26984TIP3 H137526 8.453 4.156 9.902 0.9742 -1.3926 -0.4238 26984TIP3 H237527 8.389 4.068 9.796 -2.0533 -0.0980 0.2098 26985TIP3 OH237528 6.640 1.827 12.686 0.1583 0.3087 -0.7540 26985TIP3 H137529 6.657 1.787 12.600 -0.5224 0.1153 -0.8037 26985TIP3 H237530 6.608 1.915 12.665 2.0502 1.0777 -0.6383 26986TIP3 OH237531 5.397 5.986 9.350 -0.3036 0.2408 -0.1057 26986TIP3 H137532 5.324 5.986 9.412 -2.1164 0.4516 -2.1315 26986TIP3 H237533 5.361 6.023 9.269 2.1219 0.5625 -1.1388 26987TIP3 OH237534 1.962 6.977 11.070 0.2526 -0.0899 -0.3909 26987TIP3 H137535 1.960 6.920 10.993 -1.0817 -1.9092 0.8994 26987TIP3 H237536 2.010 6.926 11.135 -0.0263 0.7319 0.4752 26988TIP3 OH237537 2.974 10.204 0.962 0.5777 0.0496 0.8123 26988TIP3 H137538 2.956 10.246 1.046 0.4920 -0.0001 0.8186 26988TIP3 H237539 3.025 10.269 0.913 0.3239 0.2167 0.7667 26989TIP3 OH237540 10.015 1.028 1.394 -0.2300 0.0366 -0.2514 26989TIP3 H137541 9.999 1.030 1.489 -0.1951 -2.1306 -0.1443 26989TIP3 H237542 9.939 1.070 1.356 -1.3765 -1.1144 0.6689 26990TIP3 OH237543 4.791 11.741 8.604 -0.1721 0.1381 0.5880 26990TIP3 H137544 4.739 11.750 8.525 1.3106 -0.5258 -0.5257 26990TIP3 H237545 4.771 11.653 8.636 -0.6054 0.3227 0.8227 26991TIP3 OH237546 10.523 8.310 12.431 0.1425 0.4263 0.1501 26991TIP3 H137547 10.492 8.220 12.442 -0.8728 0.8716 1.1247 26991TIP3 H237548 10.490 8.336 12.345 0.2321 -0.0451 -0.0339 26992TIP3 OH237549 3.387 7.715 4.217 -0.2383 -0.1792 0.6463 26992TIP3 H137550 3.380 7.660 4.295 -0.4297 -1.4429 -0.2394 26992TIP3 H237551 3.455 7.673 4.164 -0.7801 0.1037 -0.2992 26993TIP3 OH237552 9.500 10.113 2.398 -0.2043 0.4622 -0.3766 26993TIP3 H137553 9.458 10.027 2.391 -0.0466 0.1295 2.1694 26993TIP3 H237554 9.469 10.159 2.320 0.6969 -2.2517 -2.5311 26994TIP3 OH237555 9.047 10.494 8.430 0.2564 0.2787 0.0351 26994TIP3 H137556 8.989 10.418 8.437 0.2042 0.3266 0.1163 26994TIP3 H237557 9.027 10.532 8.344 2.3010 -1.4608 -1.3156 26995TIP3 OH237558 3.838 0.088 9.621 -0.6297 -0.2576 -0.3095 26995TIP3 H137559 3.877 0.005 9.595 -1.2216 -0.4718 -0.5307 26995TIP3 H237560 3.788 0.116 9.545 -2.8929 -1.1946 0.7385 26996TIP3 OH237561 7.121 7.349 0.510 -0.2538 -0.0466 0.1907 26996TIP3 H137562 7.160 7.406 0.443 0.1328 0.8192 1.1273 26996TIP3 H237563 7.056 7.298 0.463 0.0312 0.5247 -0.8578 26997TIP3 OH237564 11.028 9.713 0.486 0.8539 0.3910 0.0609 26997TIP3 H137565 10.983 9.770 0.423 -0.9543 1.5823 2.2921 26997TIP3 H237566 10.976 9.632 0.485 2.3643 -0.6551 -1.7709 26998TIP3 OH237567 2.357 1.581 3.085 0.2734 -0.2095 0.2625 26998TIP3 H137568 2.358 1.597 3.179 -0.0381 1.1142 0.0582 26998TIP3 H237569 2.332 1.489 3.076 0.9198 -0.5206 1.4811 26999TIP3 OH237570 7.931 9.875 12.135 0.5986 0.2917 -0.1589 26999TIP3 H137571 7.925 9.810 12.205 0.4592 0.1718 -0.2811 26999TIP3 H237572 7.919 9.824 12.054 1.0868 0.3796 -0.2880 27000TIP3 OH237573 5.657 1.626 10.265 -0.0205 -0.2074 0.5122 27000TIP3 H137574 5.562 1.625 10.253 -0.1272 -1.7990 1.3626 27000TIP3 H237575 5.674 1.565 10.336 1.6448 0.1782 0.4932 27001TIP3 OH237576 1.721 10.166 2.485 0.1293 0.3196 0.0470 27001TIP3 H137577 1.760 10.096 2.537 -0.3333 0.3478 0.4391 27001TIP3 H237578 1.685 10.227 2.550 1.7140 1.6229 -0.2586 27002TIP3 OH237579 4.660 10.476 12.106 -0.5061 0.0933 -0.2213 27002TIP3 H137580 4.607 10.433 12.039 -0.5997 0.0103 -0.0964 27002TIP3 H237581 4.599 10.490 12.179 0.2857 -2.6420 1.0805 27003TIP3 OH237582 7.559 3.934 8.727 0.0471 0.3003 0.0518 27003TIP3 H137583 7.482 3.911 8.779 -0.3255 0.8889 -0.2279 27003TIP3 H237584 7.543 3.895 8.641 0.0762 0.3880 0.0061 27004TIP3 OH237585 10.157 9.674 0.124 -0.0016 0.3111 -0.4461 27004TIP3 H137586 10.139 9.768 0.116 -2.3790 -0.1847 -1.6906 27004TIP3 H237587 10.105 9.646 0.200 -1.7622 -0.4826 -1.8700 27005TIP3 OH237588 3.034 11.409 2.111 0.0557 -0.8008 0.0956 27005TIP3 H137589 3.093 11.440 2.180 0.8215 0.9010 -1.2789 27005TIP3 H237590 3.029 11.314 2.126 1.6109 -0.7300 1.4167 27006TIP3 OH237591 10.624 1.176 9.967 0.2795 -0.6986 -0.3520 27006TIP3 H137592 10.555 1.215 9.914 0.3298 0.2158 0.2432 27006TIP3 H237593 10.701 1.174 9.909 0.3598 0.3836 -0.2986 27007TIP3 OH237594 3.229 9.858 3.043 0.1582 -0.3253 0.6937 27007TIP3 H137595 3.269 9.838 2.958 1.5108 0.1751 1.1887 27007TIP3 H237596 3.281 9.810 3.107 -1.2378 -1.2176 1.2266 27008TIP3 OH237597 11.101 11.361 10.461 -0.1156 -0.3776 0.3030 27008TIP3 H137598 11.161 11.288 10.449 1.5655 1.0130 -0.0059 27008TIP3 H237599 11.084 11.363 10.555 -0.7996 -1.5956 0.2352 27009TIP3 OH237600 10.897 4.246 1.442 -0.5151 -0.6770 0.0549 27009TIP3 H137601 10.922 4.332 1.410 0.6470 -0.9400 0.1995 27009TIP3 H237602 10.812 4.229 1.402 -0.6433 0.4202 -0.1694 27010TIP3 OH237603 3.784 5.583 11.497 0.3994 0.6545 -0.0405 27010TIP3 H137604 3.807 5.528 11.571 0.4839 2.7811 1.6075 27010TIP3 H237605 3.831 5.545 11.423 2.2921 -0.1099 1.4883 27011TIP3 OH237606 7.313 2.049 0.855 0.1990 -0.3111 -0.1495 27011TIP3 H137607 7.331 2.105 0.779 -1.4956 0.1743 -0.2441 27011TIP3 H237608 7.228 2.009 0.835 0.9854 -2.2982 0.2920 27012TIP3 OH237609 8.413 6.969 1.100 -0.2240 -0.1962 -0.2535 27012TIP3 H137610 8.453 6.934 1.179 -0.0692 -0.6744 -0.5338 27012TIP3 H237611 8.487 6.998 1.046 -0.2060 -1.3306 -0.8890 27013TIP3 OH237612 5.571 6.707 2.544 -0.3212 -0.2262 0.3724 27013TIP3 H137613 5.493 6.684 2.595 0.6073 0.0504 2.0097 27013TIP3 H237614 5.630 6.748 2.608 0.3897 1.3924 -1.2163 27014TIP3 OH237615 11.037 3.925 12.197 -0.0054 0.3775 0.6076 27014TIP3 H137616 11.109 3.889 12.144 -1.5441 -0.9195 -0.7112 27014TIP3 H237617 11.063 3.907 12.287 -0.8173 -4.8047 0.1061 27015TIP3 OH237618 0.272 1.323 9.877 0.2937 0.1507 -0.1608 27015TIP3 H137619 0.221 1.366 9.808 0.3036 0.1974 -0.1389 27015TIP3 H237620 0.278 1.232 9.848 -3.1828 -0.8559 1.7171 27016TIP3 OH237621 11.120 0.606 4.692 0.0304 0.0453 -0.5262 27016TIP3 H137622 11.206 0.647 4.679 0.1409 -0.1792 -0.4972 27016TIP3 H237623 11.060 0.680 4.697 0.3294 0.2455 0.2618 27017TIP3 OH237624 2.865 0.734 3.609 -0.0221 -0.0440 -0.3315 27017TIP3 H137625 2.934 0.707 3.549 1.1344 1.1058 0.4166 27017TIP3 H237626 2.785 0.733 3.556 0.5801 -1.2239 -1.2668 27018TIP3 OH237627 4.275 8.397 2.638 -0.1640 -0.9076 0.1576 27018TIP3 H137628 4.359 8.438 2.654 0.0681 -1.6154 0.8202 27018TIP3 H237629 4.245 8.368 2.724 -0.0636 -2.5745 -0.3263 27019TIP3 OH237630 10.286 4.768 12.054 0.2415 -0.2553 0.3044 27019TIP3 H137631 10.239 4.849 12.072 -0.0751 -0.0553 -1.2863 27019TIP3 H237632 10.256 4.707 12.122 -0.4925 0.5697 0.7402 27020TIP3 OH237633 0.924 0.347 12.510 0.1809 0.2581 -0.1281 27020TIP3 H137634 0.835 0.359 12.478 0.5740 0.1341 -1.3074 27020TIP3 H237635 0.979 0.392 12.446 0.8525 2.1290 1.6620 27021TIP3 OH237636 8.132 9.680 11.938 -0.0229 -0.0176 0.1843 27021TIP3 H137637 8.212 9.665 11.988 1.1155 -3.5121 -2.2532 27021TIP3 H237638 8.163 9.712 11.853 -0.5852 -4.1422 -1.8787 27022TIP3 OH237639 6.262 5.618 4.339 0.0446 0.1806 -0.3690 27022TIP3 H137640 6.231 5.694 4.387 0.6511 -0.4182 1.0054 27022TIP3 H237641 6.183 5.573 4.309 -0.3179 0.9606 -0.5934 27023TIP3 OH237642 8.572 1.196 10.691 0.6057 0.4293 -0.1890 27023TIP3 H137643 8.601 1.112 10.728 0.0453 -0.0674 -0.8504 27023TIP3 H237644 8.484 1.209 10.728 1.0126 1.1459 0.5611 27024TIP3 OH237645 10.644 3.322 1.940 0.3387 0.5363 0.0991 27024TIP3 H137646 10.652 3.372 1.859 1.3058 1.6072 0.8142 27024TIP3 H237647 10.724 3.268 1.943 -0.7602 -1.2205 -0.7352 27025TIP3 OH237648 10.377 5.134 0.243 0.3650 -0.2888 0.1394 27025TIP3 H137649 10.341 5.128 0.155 1.4816 -1.5905 -0.2545 27025TIP3 H237650 10.344 5.217 0.277 0.9165 0.8332 -1.9368 27026TIP3 OH237651 5.413 2.664 11.998 0.2545 0.7067 0.2577 27026TIP3 H137652 5.435 2.573 12.017 -1.0998 0.4832 0.9102 27026TIP3 H237653 5.317 2.667 12.003 0.1461 1.7891 -1.5798 27027TIP3 OH237654 7.247 2.473 12.090 0.3566 0.0515 0.1517 27027TIP3 H137655 7.274 2.382 12.080 1.6170 0.2431 1.3938 27027TIP3 H237656 7.294 2.520 12.021 -0.0495 -0.1748 -0.2885 27028TIP3 OH237657 9.315 6.826 10.635 -0.0102 -0.2320 -0.5425 27028TIP3 H137658 9.262 6.819 10.555 -1.5455 -1.1536 0.4977 27028TIP3 H237659 9.251 6.839 10.705 1.2529 -0.0886 0.6215 27029TIP3 OH237660 3.739 2.007 3.578 -0.2029 0.4881 0.6604 27029TIP3 H137661 3.834 2.017 3.589 -0.3397 1.4173 1.1312 27029TIP3 H237662 3.707 1.984 3.665 -0.2618 -1.2489 0.2068 27030TIP3 OH237663 7.010 10.198 8.047 0.0657 -0.1575 -0.4858 27030TIP3 H137664 6.951 10.238 8.111 0.0190 0.2641 -0.7828 27030TIP3 H237665 7.084 10.167 8.099 -0.2307 -0.3334 -0.1600 27031TIP3 OH237666 3.322 6.235 10.783 -0.6039 0.4839 0.3178 27031TIP3 H137667 3.316 6.146 10.749 0.6223 -0.4889 2.4304 27031TIP3 H237668 3.264 6.236 10.859 0.3850 1.0517 1.0957 27032TIP3 OH237669 0.416 3.420 3.993 0.1727 0.2627 0.4636 27032TIP3 H137670 0.324 3.412 3.969 0.0113 1.9101 0.4611 27032TIP3 H237671 0.421 3.500 4.046 1.9250 1.4108 -1.2773 27033TIP3 OH237672 5.409 3.776 9.218 0.3624 -0.0682 -0.0510 27033TIP3 H137673 5.355 3.854 9.230 -0.5845 -0.7142 -0.0184 27033TIP3 H237674 5.493 3.799 9.259 -0.6429 0.1249 2.0852 27034TIP3 OH237675 5.048 4.760 1.469 0.4826 0.4575 0.1078 27034TIP3 H137676 5.044 4.852 1.493 -0.4468 0.5916 -0.5321 27034TIP3 H237677 5.054 4.714 1.553 -1.2542 1.0000 0.5723 27035TIP3 OH237678 11.784 9.427 3.552 -0.0871 0.2631 -0.1005 27035TIP3 H137679 11.823 9.440 3.465 2.0553 -1.0949 0.5732 27035TIP3 H237680 11.710 9.488 3.555 0.4113 1.0814 -2.4786 27036TIP3 OH237681 8.302 3.469 1.165 0.8129 -0.3252 0.1813 27036TIP3 H137682 8.259 3.551 1.140 1.7853 0.0591 -0.3030 27036TIP3 H237683 8.240 3.401 1.138 0.5226 0.2063 -0.5504 27037TIP3 OH237684 11.833 11.081 10.756 0.1056 -0.2467 -0.0074 27037TIP3 H137685 11.927 11.092 10.770 0.0132 0.6279 -0.0482 27037TIP3 H237686 11.792 11.115 10.836 -0.1952 -0.1187 -0.2112 27038TIP3 OH237687 7.966 8.181 8.382 0.2256 0.2626 0.4772 27038TIP3 H137688 7.897 8.155 8.443 0.7081 -0.9913 0.5158 27038TIP3 H237689 7.934 8.152 8.296 -0.1727 1.4684 0.1991 27039TIP3 OH237690 8.433 8.764 10.123 0.1231 0.1027 -0.3034 27039TIP3 H137691 8.357 8.721 10.161 0.4067 -1.8600 -1.8189 27039TIP3 H237692 8.490 8.693 10.094 2.8460 1.4712 1.2443 27040TIP3 OH237693 10.503 11.016 1.440 -0.0258 0.1028 -0.3996 27040TIP3 H137694 10.408 11.032 1.442 0.4718 3.7994 1.0237 27040TIP3 H237695 10.529 11.015 1.532 1.4781 0.1455 -0.8026 27041TIP3 OH237696 6.013 10.480 10.262 -0.2893 0.0727 0.2787 27041TIP3 H137697 6.003 10.560 10.210 2.4192 0.3197 0.0389 27041TIP3 H237698 5.988 10.507 10.351 -1.5560 0.5589 -0.1981 27042TIP3 OH237699 8.111 6.575 1.213 0.3416 0.0665 -0.6793 27042TIP3 H137700 8.037 6.545 1.160 -0.3847 1.8021 -0.7361 27042TIP3 H237701 8.163 6.628 1.152 0.4946 0.5617 -0.1232 27043TIP3 OH237702 3.576 2.682 12.496 0.2113 -0.2199 -0.0607 27043TIP3 H137703 3.508 2.736 12.536 0.4945 0.7760 -0.8810 27043TIP3 H237704 3.644 2.676 12.563 0.4676 1.0149 -0.1938 27044TIP3 OH237705 2.850 0.649 8.840 0.5581 -0.3911 -0.2848 27044TIP3 H137706 2.867 0.569 8.790 2.2688 0.0477 -0.4880 27044TIP3 H237707 2.771 0.685 8.801 0.9423 -0.9089 -1.6169 27045TIP3 OH237708 4.664 10.634 12.816 -0.0033 -0.4806 0.5618 27045TIP3 H137709 4.640 10.541 12.810 0.4875 -0.5413 -0.7287 27045TIP3 H237710 4.589 10.680 12.777 -0.6201 -0.2631 1.9642 27046TIP3 OH237711 4.449 9.558 2.451 0.2722 -0.0836 0.3213 27046TIP3 H137712 4.360 9.583 2.476 -0.3781 -0.9304 -1.0623 27046TIP3 H237713 4.468 9.479 2.502 -0.2983 -0.6855 -0.3925 27047TIP3 OH237714 0.345 7.734 11.352 -0.2489 0.3141 0.2834 27047TIP3 H137715 0.272 7.675 11.365 0.9254 -0.9551 1.4310 27047TIP3 H237716 0.423 7.680 11.367 0.9720 1.4650 -1.4209 27048TIP3 OH237717 2.801 9.560 4.041 0.3053 -0.1034 0.0142 27048TIP3 H137718 2.716 9.604 4.035 1.1869 1.5659 -0.7449 27048TIP3 H237719 2.787 9.476 3.997 -1.2353 -0.3389 0.8827 27049TIP3 OH237720 7.050 6.511 10.305 -0.4369 0.2183 0.0275 27049TIP3 H137721 6.956 6.511 10.318 -0.4656 -0.3584 -0.1424 27049TIP3 H237722 7.086 6.555 10.382 -0.9255 1.7899 -0.6061 27050TIP3 OH237723 9.058 5.788 12.354 0.3607 -0.2020 0.7737 27050TIP3 H137724 9.110 5.814 12.277 2.0327 -1.6176 1.3588 27050TIP3 H237725 9.015 5.869 12.381 0.4632 0.5430 -1.0940 27051TIP3 OH237726 8.161 0.356 0.906 0.5195 -0.0731 -0.4474 27051TIP3 H137727 8.079 0.311 0.923 0.5412 0.0291 -0.0329 27051TIP3 H237728 8.154 0.438 0.956 1.2838 -0.5261 0.4551 27052TIP3 OH237729 1.088 7.036 11.682 0.3405 0.0852 -0.0390 27052TIP3 H137730 1.111 6.943 11.680 -0.5802 -0.1528 0.3493 27052TIP3 H237731 1.145 7.076 11.616 -0.2969 -0.9873 -1.2560 27053TIP3 OH237732 8.944 3.880 2.092 0.1243 0.0801 0.4041 27053TIP3 H137733 8.895 3.915 2.166 0.8675 1.4180 0.2920 27053TIP3 H237734 9.008 3.822 2.132 -0.1608 -0.0239 0.7188 27054TIP3 OH237735 2.742 5.281 11.267 0.2505 -0.0970 0.1586 27054TIP3 H137736 2.675 5.312 11.206 -1.2020 -1.4429 0.9927 27054TIP3 H237737 2.774 5.360 11.310 -0.6831 0.5909 -0.3712 27055TIP3 OH237738 10.681 3.670 1.134 0.2695 0.1651 -0.4391 27055TIP3 H137739 10.774 3.652 1.118 0.6787 0.1031 1.6971 27055TIP3 H237740 10.676 3.765 1.142 0.6571 0.0594 1.8158 27056TIP3 OH237741 5.604 11.523 8.986 -0.4150 -0.3200 0.1879 27056TIP3 H137742 5.569 11.609 9.012 -0.0383 0.3641 -1.4280 27056TIP3 H237743 5.538 11.487 8.927 -0.1577 -0.7306 0.1491 27057TIP3 OH237744 5.926 6.703 11.859 -0.0824 0.1954 -0.0881 27057TIP3 H137745 5.877 6.757 11.922 0.5252 1.5299 -0.7203 27057TIP3 H237746 5.910 6.613 11.888 -0.2175 0.7358 1.6921 27058TIP3 OH237747 11.607 1.032 4.554 -0.3476 0.1917 -0.5694 27058TIP3 H137748 11.536 1.083 4.514 -0.2480 0.1497 -0.8005 27058TIP3 H237749 11.565 0.984 4.625 -0.1251 1.9962 0.8875 27059TIP3 OH237750 10.051 0.560 10.648 -0.0870 -0.6461 -0.1327 27059TIP3 H137751 10.002 0.480 10.630 0.5189 -1.0071 -0.2130 27059TIP3 H237752 10.105 0.538 10.725 -1.8099 0.5114 1.4968 27060TIP3 OH237753 1.922 8.532 10.068 0.1594 -0.1347 -0.4071 27060TIP3 H137754 2.011 8.568 10.065 -0.4416 1.3548 -1.2398 27060TIP3 H237755 1.926 8.464 10.135 1.9700 -0.2308 -0.5582 27061TIP3 OH237756 5.830 1.971 4.631 -0.2407 -0.2713 -0.6445 27061TIP3 H137757 5.768 1.936 4.566 -1.0667 -1.1482 0.5696 27061TIP3 H237758 5.790 2.052 4.661 -0.2560 -0.2769 -0.6495 27062TIP3 OH237759 6.023 8.735 0.612 -0.0957 -0.0132 0.2145 27062TIP3 H137760 6.053 8.645 0.622 -0.2332 -0.1535 -0.5747 27062TIP3 H237761 6.084 8.787 0.664 -0.6340 -0.6654 1.5342 27063TIP3 OH237762 5.203 3.872 1.000 0.0396 -0.3848 -0.6174 27063TIP3 H137763 5.153 3.923 1.064 1.7401 0.9407 -0.2437 27063TIP3 H237764 5.199 3.923 0.920 -2.2674 -2.1561 -1.7138 27064TIP3 OH237765 9.557 7.827 9.479 0.2220 -0.0266 -0.5150 27064TIP3 H137766 9.638 7.783 9.453 0.9707 -0.7417 2.5792 27064TIP3 H237767 9.497 7.756 9.502 -0.4021 0.5137 -0.4396 27065TIP3 OH237768 2.810 2.970 1.099 -0.1445 0.0890 0.1082 27065TIP3 H137769 2.796 3.012 1.184 1.1886 -0.6190 0.7035 27065TIP3 H237770 2.887 3.014 1.063 1.2141 -1.7027 0.6961 27066TIP3 OH237771 2.410 1.562 11.272 0.8643 -0.0174 -0.0622 27066TIP3 H137772 2.385 1.638 11.219 -0.6075 -0.0345 0.5597 27066TIP3 H237773 2.338 1.552 11.335 1.6451 -1.1642 0.6831 27067TIP3 OH237774 8.066 2.035 12.153 -0.0907 -0.3249 0.2496 27067TIP3 H137775 7.999 1.977 12.189 -0.4318 -1.2913 -1.8086 27067TIP3 H237776 8.027 2.122 12.159 -0.3576 -0.5005 1.5952 27068TIP3 OH237777 6.711 7.489 12.342 0.1990 -0.7225 -0.2513 27068TIP3 H137778 6.634 7.540 12.367 -0.0702 -1.6039 0.8025 27068TIP3 H237779 6.675 7.405 12.311 0.7099 -0.9165 -0.3357 27069TIP3 OH237780 6.225 7.422 9.948 -0.5340 0.0025 0.3201 27069TIP3 H137781 6.150 7.451 10.001 -0.9342 0.4755 -0.4944 27069TIP3 H237782 6.252 7.340 9.989 -0.7076 0.4619 1.3862 27070TIP3 OH237783 6.867 3.043 11.850 0.0968 0.1385 0.3239 27070TIP3 H137784 6.943 2.997 11.816 0.0251 0.8636 -0.8919 27070TIP3 H237785 6.793 2.986 11.831 0.2346 -0.1904 0.7575 27071TIP3 OH237786 0.629 6.102 3.198 -0.1729 -0.9034 0.1887 27071TIP3 H137787 0.618 6.197 3.206 3.2656 -0.4893 2.2790 27071TIP3 H237788 0.619 6.069 3.287 -3.0437 -2.9092 -0.7234 27072TIP3 OH237789 7.510 0.111 1.675 -0.0725 0.2204 -0.2478 27072TIP3 H137790 7.442 0.043 1.672 0.9849 -0.8457 -1.1223 27072TIP3 H237791 7.480 0.171 1.744 -3.6360 1.7385 -2.8109 27073TIP3 OH237792 10.447 9.940 11.326 0.1548 0.3828 0.5105 27073TIP3 H137793 10.494 9.993 11.262 0.1961 -0.6217 -0.3193 27073TIP3 H237794 10.356 9.941 11.295 0.3242 -0.7956 -0.0569 27074TIP3 OH237795 0.585 0.968 3.474 0.2940 -0.2744 0.0976 27074TIP3 H137796 0.591 0.879 3.440 0.5997 -0.2882 0.1832 27074TIP3 H237797 0.650 0.971 3.544 -0.3807 -0.2683 0.7339 27075TIP3 OH237798 8.874 11.225 8.574 0.0039 -0.2893 -0.0440 27075TIP3 H137799 8.878 11.217 8.479 -0.1298 -0.1012 -0.0649 27075TIP3 H237800 8.956 11.268 8.599 -0.3701 0.5067 -0.1620 27076TIP3 OH237801 10.369 8.643 8.684 -0.3904 0.0103 -0.1892 27076TIP3 H137802 10.448 8.693 8.661 0.1809 -1.2704 -1.1054 27076TIP3 H237803 10.366 8.648 8.780 -0.4025 1.8256 -0.2419 27077TIP3 OH237804 2.433 7.009 10.411 0.3527 -0.4987 -0.4649 27077TIP3 H137805 2.342 7.040 10.417 0.5440 0.1776 -1.0102 27077TIP3 H237806 2.458 7.024 10.320 1.5927 0.9934 0.0781 27078TIP3 OH237807 5.777 6.484 10.081 -0.0022 0.2579 -0.2007 27078TIP3 H137808 5.729 6.559 10.046 0.0381 0.5470 0.3539 27078TIP3 H237809 5.746 6.410 10.030 -0.8510 0.4874 -0.0328 27079TIP3 OH237810 8.115 0.926 0.262 0.4530 0.0761 0.1103 27079TIP3 H137811 8.158 0.864 0.321 0.5108 -1.1864 -1.1964 27079TIP3 H237812 8.082 0.995 0.319 1.4712 -0.5251 1.4829 27080TIP3 OH237813 7.371 7.302 3.584 0.2670 -0.3569 -0.2017 27080TIP3 H137814 7.320 7.357 3.524 2.0294 -1.7668 -3.2224 27080TIP3 H237815 7.323 7.219 3.586 0.3679 -0.4064 0.0945 27081TIP3 OH237816 6.000 11.370 10.960 -0.3508 -0.0270 0.2810 27081TIP3 H137817 5.921 11.424 10.960 -1.2924 -1.3566 -0.0288 27081TIP3 H237818 6.072 11.433 10.961 -1.3859 1.2323 2.2901 27082TIP3 OH237819 4.400 4.305 3.936 0.0426 -0.3761 0.3878 27082TIP3 H137820 4.316 4.282 3.975 -1.2447 1.9550 -0.7476 27082TIP3 H237821 4.403 4.401 3.941 1.7216 -0.2755 -1.3616 27083TIP3 OH237822 4.736 4.522 4.681 0.3687 -0.7200 0.1109 27083TIP3 H137823 4.784 4.549 4.603 0.8721 -0.7474 0.4054 27083TIP3 H237824 4.805 4.496 4.743 -0.0704 -3.1396 -0.3100 27084TIP3 OH237825 9.147 0.425 3.019 0.2499 -0.0865 0.2554 27084TIP3 H137826 9.241 0.429 3.001 0.2287 -0.9910 -0.1172 27084TIP3 H237827 9.132 0.336 3.051 -0.5135 -0.0369 0.0682 27085TIP3 OH237828 5.924 6.753 1.571 -0.2870 -0.8566 -0.2186 27085TIP3 H137829 5.855 6.812 1.601 0.5902 -0.4365 1.0619 27085TIP3 H237830 5.881 6.696 1.508 -1.4315 0.3959 -0.6120 27086TIP3 OH237831 8.918 8.954 3.429 -0.4622 -0.2888 0.5724 27086TIP3 H137832 8.889 9.045 3.432 -0.0817 -0.0124 -1.9453 27086TIP3 H237833 8.975 8.949 3.353 -1.7524 -2.9758 -0.3725 27087TIP3 OH237834 7.147 6.116 12.591 -0.0251 -0.0380 -0.1316 27087TIP3 H137835 7.141 6.175 12.667 -0.0848 0.5989 -0.6192 27087TIP3 H237836 7.213 6.052 12.616 0.0505 0.2414 0.4104 27088TIP3 OH237837 5.740 0.827 3.744 -0.5217 0.2157 -0.1309 27088TIP3 H137838 5.811 0.846 3.806 -0.4205 -0.1683 -0.1267 27088TIP3 H237839 5.676 0.896 3.760 -0.7802 -0.2235 0.8403 27089TIP3 OH237840 10.891 9.326 12.548 0.9785 0.0911 -0.5876 27089TIP3 H137841 10.826 9.391 12.576 1.2872 0.7452 -1.3360 27089TIP3 H237842 10.890 9.259 12.616 -0.4325 0.1230 -0.5499 27090TIP3 OH237843 11.048 7.411 12.079 0.1500 -0.0650 0.2836 27090TIP3 H137844 11.002 7.336 12.041 -1.6623 1.4157 -0.6041 27090TIP3 H237845 11.117 7.372 12.133 -1.1197 -2.3649 0.3601 27091TIP3 OH237846 7.938 1.427 0.274 -0.4494 0.1744 -0.0688 27091TIP3 H137847 7.905 1.503 0.322 -0.7275 -0.2710 0.4672 27091TIP3 H237848 7.963 1.460 0.189 2.4510 1.5383 1.1804 27092TIP3 OH237849 1.709 3.887 8.012 -0.1060 -0.4961 -0.3536 27092TIP3 H137850 1.681 3.974 8.041 0.9510 -0.8854 2.1058 27092TIP3 H237851 1.763 3.903 7.934 0.3797 1.0958 0.2861 27093TIP3 OH237852 10.499 5.624 2.530 -0.2924 -0.5548 -0.1806 27093TIP3 H137853 10.409 5.609 2.503 0.0341 -1.1130 -0.9997 27093TIP3 H237854 10.510 5.719 2.529 -0.1441 -0.5495 -2.6048 27094TIP3 OH237855 1.848 2.606 10.545 0.2093 -0.6875 0.4057 27094TIP3 H137856 1.869 2.666 10.473 -0.1695 0.0202 0.8772 27094TIP3 H237857 1.923 2.548 10.550 0.4718 -0.4187 -0.2262 27095TIP3 OH237858 2.203 4.753 10.265 0.0907 0.3686 -0.1057 27095TIP3 H137859 2.180 4.666 10.232 -0.6507 0.4356 0.2276 27095TIP3 H237860 2.221 4.804 10.186 -0.4392 0.1797 -0.3574 27096TIP3 OH237861 7.828 11.716 8.901 -0.5022 -0.5781 -0.5583 27096TIP3 H137862 7.778 11.654 8.954 -0.9004 -0.1571 -0.4259 27096TIP3 H237863 7.899 11.745 8.958 0.0861 -1.4159 -0.8546 27097TIP3 OH237864 4.423 1.148 0.048 -0.0291 0.1993 -0.0775 27097TIP3 H137865 4.499 1.186 0.093 -0.0114 -1.7144 1.6616 27097TIP3 H237866 4.418 1.196 -0.034 1.6379 1.9896 0.7689 27098TIP3 OH237867 1.165 8.017 1.888 0.0169 -0.0197 -0.0430 27098TIP3 H137868 1.170 7.935 1.839 -0.4416 -0.7527 1.0878 27098TIP3 H237869 1.092 8.064 1.848 -0.1380 -0.4576 -0.2832 27099TIP3 OH237870 3.976 1.083 0.364 -0.1933 0.0371 -0.8198 27099TIP3 H137871 3.927 1.159 0.395 -1.0144 -0.1994 -1.4843 27099TIP3 H237872 3.915 1.010 0.374 0.1042 -0.3073 -1.4314 27100TIP3 OH237873 9.782 4.870 10.039 -0.2746 -0.8879 -0.6957 27100TIP3 H137874 9.773 4.883 10.133 0.0013 0.4328 -0.8385 27100TIP3 H237875 9.870 4.834 10.028 -0.2096 -0.7990 -0.4664 27101TIP3 OH237876 4.817 9.541 10.353 0.0289 0.0755 -0.1145 27101TIP3 H137877 4.866 9.558 10.434 0.6164 1.0204 -0.6556 27101TIP3 H237878 4.826 9.622 10.302 -1.0318 -0.2042 -0.7745 27102TIP3 OH237879 10.655 9.292 10.370 0.7303 -0.1059 -0.4868 27102TIP3 H137880 10.576 9.285 10.317 -0.1466 1.0549 0.6320 27102TIP3 H237881 10.702 9.367 10.335 -0.7056 1.7743 1.3806 27103TIP3 OH237882 2.026 8.401 4.679 0.1142 -0.6468 0.0182 27103TIP3 H137883 1.933 8.384 4.667 0.2791 -0.6508 -1.4691 27103TIP3 H237884 2.030 8.492 4.709 -0.2330 1.1240 -4.5928 27104TIP3 OH237885 3.618 10.330 4.433 0.2612 0.4814 -0.2329 27104TIP3 H137886 3.528 10.362 4.440 0.0626 -0.3473 1.8561 27104TIP3 H237887 3.614 10.260 4.368 -0.3076 1.3486 -1.1551 27105TIP3 OH237888 8.715 3.949 11.378 -0.4672 -0.4336 -0.0413 27105TIP3 H137889 8.661 4.005 11.322 -0.2240 -0.0135 0.1391 27105TIP3 H237890 8.661 3.872 11.394 -1.2632 0.2517 0.6480 27106TIP3 OH237891 11.733 1.718 9.441 -0.5528 0.2964 -0.6009 27106TIP3 H137892 11.705 1.730 9.532 -1.7529 1.4298 -1.0868 27106TIP3 H237893 11.688 1.638 9.413 -0.2676 0.0060 -0.2536 27107TIP3 OH237894 11.920 6.593 11.217 0.2285 -0.0376 0.5202 27107TIP3 H137895 11.963 6.676 11.195 0.2124 -0.2482 -0.3509 27107TIP3 H237896 11.844 6.589 11.159 0.8728 -1.1894 -0.2785 27108TIP3 OH237897 11.645 6.965 10.044 0.1775 0.0618 0.1265 27108TIP3 H137898 11.695 7.022 10.103 2.3892 0.6958 -2.1976 27108TIP3 H237899 11.709 6.902 10.011 -0.7943 0.0971 -1.9958 27109TIP3 OH237900 9.694 0.502 8.678 -0.3714 -0.4228 1.0074 27109TIP3 H137901 9.753 0.427 8.671 -0.5532 -0.5353 0.6185 27109TIP3 H237902 9.725 0.563 8.612 -1.8092 -1.2807 -0.5561 27110TIP3 OH237903 3.993 0.309 0.476 -0.0315 -0.0484 -0.0496 27110TIP3 H137904 4.068 0.288 0.531 -0.4011 3.0063 1.8163 27110TIP3 H237905 3.917 0.286 0.528 -0.4164 0.2336 -0.4794 27111TIP3 OH237906 11.376 8.992 8.846 0.0053 -0.0969 -0.1703 27111TIP3 H137907 11.302 8.950 8.890 1.1030 0.0227 1.9136 27111TIP3 H237908 11.382 9.078 8.886 1.2448 -0.1011 -0.3210 27112TIP3 OH237909 0.707 1.211 2.696 0.4746 -0.4204 -0.2988 27112TIP3 H137910 0.719 1.239 2.605 -2.1272 -0.9919 -0.8934 27112TIP3 H237911 0.780 1.149 2.711 0.6311 -0.7658 -2.1931 27113TIP3 OH237912 1.153 0.446 8.933 0.1784 -0.6379 0.3205 27113TIP3 H137913 1.084 0.436 8.868 0.1170 -0.0314 0.2836 27113TIP3 H237914 1.155 0.363 8.980 0.3185 -1.1333 -0.5468 27114TIP3 OH237915 9.016 2.371 0.612 -0.0712 0.3248 -0.0482 27114TIP3 H137916 8.938 2.368 0.556 1.2614 1.9217 -2.1585 27114TIP3 H237917 8.989 2.425 0.686 -0.8062 1.5225 -1.1225 27115TIP3 OH237918 3.056 9.941 1.727 -0.5155 -0.5573 -0.1673 27115TIP3 H137919 2.980 9.981 1.770 0.9303 0.9056 1.1753 27115TIP3 H237920 3.112 9.912 1.799 0.4499 -1.1167 -1.1126 27116TIP3 OH237921 4.622 10.694 1.927 0.1115 -0.5417 0.4119 27116TIP3 H137922 4.618 10.789 1.911 0.5445 -0.4778 0.6622 27116TIP3 H237923 4.534 10.663 1.906 0.0252 -0.1175 0.1143 27117TIP3 OH237924 11.686 8.459 4.495 -0.1287 0.0817 -0.8545 27117TIP3 H137925 11.772 8.455 4.537 -0.3503 -1.3103 -0.4843 27117TIP3 H237926 11.631 8.401 4.547 -1.0688 0.2509 -1.6206 27118TIP3 OH237927 6.574 2.852 0.140 -0.2344 0.0852 -0.0808 27118TIP3 H137928 6.611 2.903 0.212 -3.4977 0.9559 1.1677 27118TIP3 H237929 6.608 2.893 0.061 1.1816 0.9348 0.9214 27119TIP3 OH237930 2.797 8.197 0.374 0.2938 -0.7382 -0.3931 27119TIP3 H137931 2.748 8.145 0.310 -2.5226 -1.2313 1.9535 27119TIP3 H237932 2.851 8.133 0.420 -0.1872 -0.9405 -0.1049 27120TIP3 OH237933 5.181 3.021 12.752 -0.3257 -0.2649 0.0272 27120TIP3 H137934 5.171 2.927 12.742 -0.7898 -0.1371 -0.9290 27120TIP3 H237935 5.250 3.044 12.689 0.5655 -0.1072 1.0469 27121TIP3 OH237936 7.858 9.180 10.955 0.0563 0.1175 0.4995 27121TIP3 H137937 7.889 9.208 10.868 -0.8180 -1.0821 -0.2233 27121TIP3 H237938 7.788 9.241 10.976 0.2490 0.3925 0.3630 27122TIP3 OH237939 1.668 10.738 1.981 -0.2993 0.3018 -0.4609 27122TIP3 H137940 1.624 10.735 1.896 -1.4013 -1.2897 0.1264 27122TIP3 H237941 1.636 10.819 2.021 -0.2670 0.7360 -1.2805 27123TIP3 OH237942 6.733 7.301 10.372 0.2520 0.4004 -0.0018 27123TIP3 H137943 6.752 7.282 10.464 0.6249 0.2342 -0.1143 27123TIP3 H237944 6.731 7.216 10.330 -1.9884 0.2723 0.2355 27124TIP3 OH237945 11.853 8.001 8.644 0.0284 -0.0065 0.6103 27124TIP3 H137946 11.788 8.014 8.576 -0.2998 0.8888 1.0759 27124TIP3 H237947 11.818 8.046 8.720 1.1809 0.4996 0.8705 27125TIP3 OH237948 4.578 1.602 12.539 -0.3857 0.2706 0.2630 27125TIP3 H137949 4.633 1.628 12.613 1.1783 1.0734 -1.1026 27125TIP3 H237950 4.640 1.578 12.471 -1.7903 -1.3870 -0.5068 27126TIP3 OH237951 2.378 1.944 1.872 0.1067 -0.0073 0.3993 27126TIP3 H137952 2.437 1.869 1.870 -0.1743 -0.2233 -0.2648 27126TIP3 H237953 2.348 1.950 1.962 1.3904 0.3091 0.8241 27127TIP3 OH237954 1.611 1.372 9.477 0.1551 0.4171 -0.1566 27127TIP3 H137955 1.521 1.361 9.447 -0.1802 -1.7000 1.4073 27127TIP3 H237956 1.660 1.394 9.398 -1.4440 -0.1827 -1.3645 27128TIP3 OH237957 11.140 10.805 2.141 0.1819 0.2242 -0.4239 27128TIP3 H137958 11.166 10.740 2.206 -1.3031 -0.7288 -0.7212 27128TIP3 H237959 11.219 10.858 2.126 2.0548 -2.6287 -1.5193 27129TIP3 OH237960 3.751 1.911 0.145 -0.0077 0.1810 -0.1854 27129TIP3 H137961 3.757 1.910 0.241 -2.2828 -0.0083 0.0209 27129TIP3 H237962 3.837 1.885 0.115 1.0720 1.2395 1.7856 27130TIP3 OH237963 3.871 8.530 11.151 0.4549 0.4079 0.3273 27130TIP3 H137964 3.874 8.464 11.221 1.0892 1.3789 1.2322 27130TIP3 H237965 3.944 8.508 11.094 -0.8636 -1.2178 -0.8419 27131TIP3 OH237966 1.112 5.568 0.766 0.1924 0.3557 0.2963 27131TIP3 H137967 1.017 5.577 0.756 0.0659 -0.4630 0.6941 27131TIP3 H237968 1.139 5.520 0.688 0.1469 -0.2133 0.6285 27132TIP3 OH237969 3.924 9.665 11.364 0.3180 -0.2349 -0.4439 27132TIP3 H137970 4.002 9.655 11.310 0.7329 -1.4633 0.3527 27132TIP3 H237971 3.860 9.605 11.327 0.0280 0.1418 -0.5679 27133TIP3 OH237972 5.915 3.351 11.175 0.3459 -0.1928 0.0801 27133TIP3 H137973 5.965 3.298 11.238 3.0111 2.0210 0.0281 27133TIP3 H237974 5.846 3.391 11.228 0.2498 -1.2193 0.7772 27134TIP3 OH237975 5.705 4.941 1.020 0.4195 0.0789 0.4560 27134TIP3 H137976 5.766 4.960 0.949 0.3047 2.7881 0.9548 27134TIP3 H237977 5.645 5.016 1.021 -0.2370 -0.3883 2.6902 27135TIP3 OH237978 5.195 1.841 12.362 -0.0983 0.1525 -0.2513 27135TIP3 H137979 5.274 1.792 12.385 -0.5135 -0.5161 -0.2397 27135TIP3 H237980 5.199 1.850 12.267 -0.7423 -1.1694 -0.4187 27136TIP3 OH237981 8.572 0.562 3.194 -0.3704 0.1657 0.0628 27136TIP3 H137982 8.652 0.611 3.176 0.8366 -1.1985 1.3620 27136TIP3 H237983 8.544 0.592 3.281 0.5591 -1.5364 1.0183 27137TIP3 OH237984 0.652 10.832 3.651 0.0976 0.1946 -0.3276 27137TIP3 H137985 0.729 10.886 3.633 -1.2253 1.9922 -0.8886 27137TIP3 H237986 0.593 10.890 3.699 -0.3295 -1.6215 1.4761 27138TIP3 OH237987 7.975 0.236 0.228 0.3572 0.2958 -0.5400 27138TIP3 H137988 8.057 0.224 0.275 0.4392 -0.2012 -0.7996 27138TIP3 H237989 7.927 0.155 0.242 0.5055 0.0190 -1.5337 27139TIP3 OH237990 9.155 7.762 11.800 -0.1313 0.0010 -0.3525 27139TIP3 H137991 9.080 7.732 11.748 -0.2160 0.5411 -0.5499 27139TIP3 H237992 9.231 7.724 11.757 -0.2470 -0.0583 -0.5050 27140TIP3 OH237993 1.003 4.588 0.187 0.7441 -0.0650 0.2329 27140TIP3 H137994 0.985 4.571 0.095 2.8703 -2.0486 0.0900 27140TIP3 H237995 1.091 4.627 0.187 -0.4924 3.0378 1.2712 27141TIP3 OH237996 6.361 4.540 9.802 0.3404 0.1062 0.1231 27141TIP3 H137997 6.288 4.488 9.836 1.6440 -2.8405 -1.2966 27141TIP3 H237998 6.429 4.476 9.781 2.3849 2.4957 -1.0347 27142TIP3 OH237999 10.452 5.282 9.081 0.2311 -0.1396 0.1053 27142TIP3 H138000 10.515 5.270 9.010 -0.4487 -2.0917 -0.2301 27142TIP3 H238001 10.371 5.310 9.038 -0.0053 -0.7176 0.1624 27143TIP3 OH238002 9.100 8.161 10.126 -0.4668 0.1916 0.1038 27143TIP3 H138003 9.150 8.114 10.193 0.2738 -0.7756 -1.0799 27143TIP3 H238004 9.053 8.092 10.079 -0.8489 0.8269 -0.4622 27144TIP3 OH238005 8.516 1.818 1.854 -0.0362 0.8347 0.4443 27144TIP3 H138006 8.557 1.897 1.891 1.7044 -0.8301 2.2887 27144TIP3 H238007 8.585 1.778 1.801 -0.2471 -0.3849 1.0487 27145TIP3 OH238008 0.195 7.585 11.850 0.1696 0.1761 0.2207 27145TIP3 H138009 0.167 7.520 11.914 0.3020 -0.0309 0.0745 27145TIP3 H238010 0.126 7.584 11.783 -0.7622 1.5297 1.1290 27146TIP3 OH238011 7.960 4.995 1.377 0.6671 -0.1866 -0.3339 27146TIP3 H138012 8.023 4.930 1.411 -1.8440 -2.6653 -0.0296 27146TIP3 H238013 7.988 5.078 1.416 2.7795 -1.4552 1.0740 27147TIP3 OH238014 10.692 10.277 1.789 0.1052 0.0982 -0.3671 27147TIP3 H138015 10.674 10.370 1.785 -1.5175 -0.1583 0.3185 27147TIP3 H238016 10.659 10.249 1.875 0.0756 -1.1852 -0.7696 27148TIP3 OH238017 9.140 7.496 3.933 -0.1597 -0.0040 0.2090 27148TIP3 H138018 9.047 7.516 3.920 -0.5318 -0.4181 1.9996 27148TIP3 H238019 9.186 7.562 3.881 -1.4360 -0.1911 -1.2362 27149TIP3 OH238020 2.244 2.719 4.374 0.1627 -0.8204 0.0395 27149TIP3 H138021 2.184 2.729 4.449 1.8938 0.1588 1.3763 27149TIP3 H238022 2.331 2.725 4.413 1.1268 0.4067 -2.1599 27150TIP3 OH238023 1.804 9.883 8.900 -0.1452 -0.2625 -0.0500 27150TIP3 H138024 1.754 9.802 8.907 0.3307 -0.6339 -0.7768 27150TIP3 H238025 1.822 9.892 8.806 2.8510 -1.2222 0.3276 27151TIP3 OH238026 10.654 6.092 9.671 -0.2714 -0.3399 0.2298 27151TIP3 H138027 10.592 6.026 9.701 -1.7571 -0.1346 -2.1311 27151TIP3 H238028 10.614 6.175 9.698 -1.5140 -0.1661 -1.9451 27152TIP3 OH238029 3.849 4.807 4.210 0.3090 -0.4080 -0.2359 27152TIP3 H138030 3.825 4.826 4.301 1.0942 -0.7806 0.0648 27152TIP3 H238031 3.890 4.887 4.179 2.8536 -1.1907 0.7621 27153TIP3 OH238032 9.695 2.801 3.177 -0.1754 0.5284 -0.5741 27153TIP3 H138033 9.649 2.725 3.211 1.3317 -0.9104 -1.5976 27153TIP3 H238034 9.720 2.777 3.088 2.3334 1.2700 -0.1585 27154TIP3 OH238035 6.808 9.940 11.618 -0.0261 0.1669 -0.1521 27154TIP3 H138036 6.902 9.940 11.636 0.5333 -0.8358 -2.5902 27154TIP3 H238037 6.770 9.886 11.686 1.4966 -1.2147 -0.3371 27155TIP3 OH238038 7.706 9.329 12.254 -0.4213 -0.6482 -0.0865 27155TIP3 H138039 7.661 9.278 12.187 0.0971 0.6011 -1.4307 27155TIP3 H238040 7.751 9.264 12.307 -0.2118 -1.6337 -1.4219 27156TIP3 OH238041 9.832 9.424 1.605 0.0418 0.2376 -0.3868 27156TIP3 H138042 9.904 9.432 1.542 0.8295 -0.6772 0.3515 27156TIP3 H238043 9.762 9.383 1.556 0.6580 -0.4903 -0.6837 27157TIP3 OH238044 11.094 7.983 2.337 -0.0763 0.5461 0.1194 27157TIP3 H138045 11.145 7.928 2.278 1.8787 0.5314 1.7053 27157TIP3 H238046 11.078 7.928 2.413 0.0844 1.4663 0.8466 27158TIP3 OH238047 1.412 10.395 2.955 -0.0395 -0.0335 0.3794 27158TIP3 H138048 1.473 10.416 3.025 0.8044 -0.5257 -0.1873 27158TIP3 H238049 1.393 10.478 2.913 2.2827 -0.1671 -1.0618 27159TIP3 OH238050 7.819 1.468 3.626 -0.1145 -0.2170 0.4738 27159TIP3 H138051 7.803 1.485 3.719 1.9991 0.9557 0.6858 27159TIP3 H238052 7.873 1.389 3.625 -0.7114 -0.6245 0.1901 27160TIP3 OH238053 0.354 5.078 3.756 0.3247 0.3949 -0.1745 27160TIP3 H138054 0.359 5.130 3.676 -0.1981 0.6465 -0.0466 27160TIP3 H238055 0.441 5.086 3.795 -0.2593 2.6787 0.7830 27161TIP3 OH238056 11.715 4.101 2.250 0.6279 0.0145 0.0712 27161TIP3 H138057 11.770 4.068 2.179 1.2404 0.7312 0.2071 27161TIP3 H238058 11.741 4.192 2.261 0.6934 -0.1440 1.3704 27162TIP3 OH238059 8.915 10.159 8.942 0.2452 0.1018 -0.6777 27162TIP3 H138060 8.969 10.210 9.002 1.5415 -1.6157 -0.3212 27162TIP3 H238061 8.905 10.216 8.865 -0.2302 1.7507 0.5438 27163TIP3 OH238062 3.583 5.836 0.366 -0.2510 0.0922 -0.4526 27163TIP3 H138063 3.487 5.833 0.367 -0.2460 -2.2582 -0.8295 27163TIP3 H238064 3.604 5.904 0.302 -1.7216 -0.8061 -1.9915 27164TIP3 OH238065 8.558 5.624 4.334 0.1008 -0.2174 0.1114 27164TIP3 H138066 8.469 5.603 4.305 -0.1780 0.9611 0.0630 27164TIP3 H238067 8.607 5.634 4.253 0.1062 -0.1443 0.1241 27165TIP3 OH238068 10.206 8.314 4.491 -0.4458 0.3441 0.2627 27165TIP3 H138069 10.144 8.347 4.556 1.0553 3.1398 0.4720 27165TIP3 H238070 10.247 8.393 4.455 1.5254 -1.2740 -1.3330 27166TIP3 OH238071 5.558 10.135 4.416 -0.1108 -0.3196 -0.5688 27166TIP3 H138072 5.583 10.223 4.387 0.6039 0.1382 1.2677 27166TIP3 H238073 5.463 10.133 4.406 0.1420 -0.7048 -4.0566 27167TIP3 OH238074 2.955 2.298 1.627 -0.0587 0.3311 0.9416 27167TIP3 H138075 2.925 2.381 1.664 -1.6966 0.1893 0.0620 27167TIP3 H238076 2.984 2.321 1.538 0.3675 0.1031 1.0206 27168TIP3 OH238077 8.367 0.635 3.682 0.2977 0.1179 0.1454 27168TIP3 H138078 8.430 0.694 3.723 -0.6771 0.7761 0.7638 27168TIP3 H238079 8.284 0.657 3.725 -0.3274 -0.7896 -0.5729 27169TIP3 OH238080 0.511 4.686 11.191 0.2708 0.4126 -0.2207 27169TIP3 H138081 0.494 4.780 11.178 0.9836 0.3583 -1.7741 27169TIP3 H238082 0.499 4.647 11.104 0.2933 -0.8940 0.3400 27170TIP3 OH238083 6.263 4.688 9.066 0.3887 -0.1139 -0.1101 27170TIP3 H138084 6.270 4.612 9.008 -1.5486 0.5138 -1.2611 27170TIP3 H238085 6.237 4.652 9.150 1.2122 -0.8732 -0.1715 27171TIP3 OH238086 10.465 4.325 1.929 0.2840 -0.3233 -0.1885 27171TIP3 H138087 10.463 4.326 1.833 -1.0895 0.2907 -0.1785 27171TIP3 H238088 10.385 4.370 1.955 0.8005 -0.1918 1.2618 27172TIP3 OH238089 6.959 2.817 2.724 0.0823 0.3985 0.2028 27172TIP3 H138090 6.993 2.902 2.750 -0.1203 0.4130 0.4232 27172TIP3 H238091 6.938 2.773 2.806 -2.3225 1.1580 0.0498 27173TIP3 OH238092 7.086 9.667 4.443 -0.4431 0.6458 -0.1887 27173TIP3 H138093 7.124 9.736 4.498 0.0712 0.9976 -0.9790 27173TIP3 H238094 7.008 9.639 4.491 0.0284 0.9049 0.7547 27174TIP3 OH238095 0.447 0.904 3.736 -0.0717 -0.0949 -0.5612 27174TIP3 H138096 0.364 0.933 3.773 -0.9234 -1.1927 -1.4991 27174TIP3 H238097 0.449 0.942 3.648 0.6392 0.2747 -0.3959 27175TIP3 OH238098 10.930 4.354 4.124 0.3471 0.3411 0.0350 27175TIP3 H138099 10.946 4.260 4.134 -2.2983 -0.1022 0.7297 27175TIP3 H238100 11.000 4.394 4.176 -0.4233 -1.3940 2.6742 27176TIP3 OH238101 10.987 1.015 8.271 -0.3186 0.4298 -0.2083 27176TIP3 H138102 10.916 1.066 8.233 -0.1580 0.3124 -0.6838 27176TIP3 H238103 11.052 1.009 8.201 1.2470 2.5348 0.9514 27177TIP3 OH238104 4.828 7.788 11.291 0.1853 -0.0969 0.3597 27177TIP3 H138105 4.774 7.820 11.364 0.0887 -0.8175 0.6209 27177TIP3 H238106 4.765 7.751 11.229 0.2906 0.2411 0.0480 27178TIP3 OH238107 3.889 4.181 9.330 0.6647 0.0994 -0.0784 27178TIP3 H138108 3.927 4.246 9.389 0.1628 0.1887 0.1521 27178TIP3 H238109 3.856 4.232 9.256 -1.4523 0.3629 0.9716 27179TIP3 OH238110 7.569 9.016 10.172 0.3444 -0.2416 -0.0593 27179TIP3 H138111 7.523 9.095 10.144 -0.8197 -0.5336 0.9246 27179TIP3 H238112 7.572 8.960 10.094 -0.2649 0.1079 -0.3367 27180TIP3 OH238113 6.814 0.136 9.234 -0.2111 0.3963 -0.0049 27180TIP3 H138114 6.720 0.120 9.230 -0.0012 -0.8733 -0.5347 27180TIP3 H238115 6.846 0.079 9.304 0.0633 1.4423 0.7409 27181TIP3 OH238116 9.973 6.892 1.457 -0.0464 -0.0981 0.1470 27181TIP3 H138117 9.904 6.940 1.503 0.5770 1.0086 -0.0351 27181TIP3 H238118 10.013 6.837 1.525 -1.0796 -0.7339 0.2564 27182TIP3 OH238119 5.147 3.291 12.490 0.7541 0.3236 0.0074 27182TIP3 H138120 5.122 3.240 12.413 -0.5141 1.0444 -0.0826 27182TIP3 H238121 5.142 3.382 12.462 0.2833 0.5937 0.9241 27183TIP3 OH238122 11.035 2.691 9.059 0.4212 0.5799 -0.4159 27183TIP3 H138123 11.076 2.609 9.033 -2.0002 -1.1038 0.7493 27183TIP3 H238124 11.050 2.697 9.154 -2.0194 -0.1754 0.0767 27184TIP3 OH238125 6.052 6.602 8.933 -0.6811 0.3070 -0.2079 27184TIP3 H138126 6.146 6.583 8.923 -0.9464 -0.5712 -1.2310 27184TIP3 H238127 6.036 6.673 8.871 -0.6473 0.6774 0.1963 27185TIP3 OH238128 8.819 3.676 12.253 -0.0193 0.5044 -0.0110 27185TIP3 H138129 8.884 3.613 12.222 1.0093 1.2793 0.4969 27185TIP3 H238130 8.825 3.750 12.193 -0.5123 0.5440 -0.0198 27186TIP3 OH238131 10.469 8.722 8.957 -0.3593 -0.2643 -0.2203 27186TIP3 H138132 10.440 8.804 8.996 0.8293 1.3693 -2.5677 27186TIP3 H238133 10.561 8.714 8.984 -0.3128 -0.5444 -0.4639 27187TIP3 OH238134 7.682 6.021 1.198 0.2160 -0.0019 0.2003 27187TIP3 H138135 7.777 6.016 1.189 0.1156 0.5573 -1.3567 27187TIP3 H238136 7.659 5.943 1.250 1.6800 0.8638 2.2600 27188TIP3 OH238137 7.588 5.571 3.591 -0.4285 0.3947 -0.1504 27188TIP3 H138138 7.679 5.597 3.606 -0.9580 2.2226 0.1805 27188TIP3 H238139 7.592 5.514 3.514 1.0391 0.0687 0.1380 27189TIP3 OH238140 1.279 0.959 11.973 0.0260 0.2564 -0.4293 27189TIP3 H138141 1.198 0.913 11.992 1.1905 -2.1963 -0.9596 27189TIP3 H238142 1.255 1.025 11.908 -1.8539 1.0307 0.9360 27190TIP3 OH238143 4.557 2.390 4.525 -0.4997 -0.1983 -0.2891 27190TIP3 H138144 4.548 2.483 4.548 -0.9419 0.0661 -1.4810 27190TIP3 H238145 4.598 2.391 4.439 0.0560 -1.1396 -0.0515 27191TIP3 OH238146 8.789 0.137 12.432 -0.0337 0.3205 -0.4787 27191TIP3 H138147 8.738 0.174 12.503 0.5157 1.1683 -0.5080 27191TIP3 H238148 8.879 0.167 12.448 0.4862 -1.1631 -0.4004 27192TIP3 OH238149 4.187 4.778 3.186 0.6264 0.1278 0.1407 27192TIP3 H138150 4.094 4.755 3.190 0.5492 0.5185 0.5619 27192TIP3 H238151 4.219 4.732 3.108 0.5019 -1.5394 1.0305 27193TIP3 OH238152 11.747 9.666 3.327 -0.4245 0.2406 0.1143 27193TIP3 H138153 11.681 9.736 3.321 -0.2635 0.4059 0.2345 27193TIP3 H238154 11.823 9.709 3.368 0.0052 0.2261 -0.6634 27194TIP3 OH238155 8.008 6.433 2.742 0.5042 -0.1288 -0.2411 27194TIP3 H138156 8.030 6.391 2.659 -0.9852 0.0819 -0.7681 27194TIP3 H238157 8.062 6.513 2.743 3.0673 -1.7295 0.5967 27195TIP3 OH238158 5.328 3.635 0.954 -0.1904 -0.2465 -0.1586 27195TIP3 H138159 5.392 3.624 1.024 -0.4126 -0.2759 0.0403 27195TIP3 H238160 5.292 3.723 0.967 0.2209 -0.0057 -0.6153 27196TIP3 OH238161 0.525 11.393 10.224 -0.0007 0.4389 0.0889 27196TIP3 H138162 0.596 11.456 10.216 0.0679 0.1613 -1.9137 27196TIP3 H238163 0.485 11.391 10.137 -1.1725 -0.9063 0.6292 27197TIP3 OH238164 11.927 0.246 12.481 0.4819 -0.2791 0.0383 27197TIP3 H138165 11.839 0.209 12.468 -0.2350 0.7934 1.5228 27197TIP3 H238166 11.965 0.193 12.551 0.9502 -0.6155 -0.4675 27198TIP3 OH238167 9.881 10.120 9.161 -0.3193 -0.4021 -0.5237 27198TIP3 H138168 9.958 10.066 9.144 0.2963 -0.0773 1.1291 27198TIP3 H238169 9.916 10.204 9.191 -1.3129 -0.0336 -0.3464 27199TIP3 OH238170 8.094 8.155 1.921 0.2192 0.0793 0.1029 27199TIP3 H138171 8.073 8.126 2.010 1.3759 0.2389 0.4433 27199TIP3 H238172 8.183 8.125 1.906 0.2909 0.6751 -0.7391 27200TIP3 OH238173 9.477 7.029 8.870 0.2789 -0.8356 -0.0212 27200TIP3 H138174 9.390 7.041 8.832 -0.4497 0.0899 1.8410 27200TIP3 H238175 9.505 6.943 8.838 -1.5756 -1.4273 -0.1537 27201TIP3 OH238176 4.640 8.791 9.664 -0.1121 -0.2187 -0.3971 27201TIP3 H138177 4.601 8.876 9.683 -0.4698 -0.3424 -0.5833 27201TIP3 H238178 4.584 8.728 9.709 0.4340 -0.3239 0.1581 27202TIP3 OH238179 0.220 7.228 10.265 -0.4550 0.1873 0.0644 27202TIP3 H138180 0.188 7.299 10.209 -0.1950 -0.0719 -0.4267 27202TIP3 H238181 0.310 7.214 10.235 -0.5102 -0.3538 0.1498 27203TIP3 OH238182 4.290 5.458 1.197 0.2130 0.2157 0.2323 27203TIP3 H138183 4.209 5.486 1.238 -0.8813 0.4692 -1.9269 27203TIP3 H238184 4.287 5.498 1.110 2.7958 0.4581 0.1768 27204TIP3 OH238185 0.619 7.887 12.261 -0.5324 0.9613 0.1477 27204TIP3 H138186 0.621 7.853 12.171 -1.1134 -2.6395 1.3504 27204TIP3 H238187 0.695 7.848 12.303 -0.6229 2.0955 1.4387 27205TIP3 OH238188 7.234 1.954 1.108 -0.2886 0.3486 -0.1926 27205TIP3 H138189 7.165 2.011 1.144 -0.0289 0.6017 -0.0863 27205TIP3 H238190 7.274 2.007 1.040 -0.5598 -0.0085 -0.6301 27206TIP3 OH238191 9.103 0.255 11.449 -0.2139 -0.1425 0.3579 27206TIP3 H138192 9.066 0.308 11.519 1.2490 1.3716 0.0497 27206TIP3 H238193 9.113 0.316 11.375 0.0453 -1.2380 -0.5468 27207TIP3 OH238194 4.082 5.607 2.851 -0.0172 -0.0626 0.5331 27207TIP3 H138195 4.092 5.611 2.946 -0.9828 1.7492 0.6053 27207TIP3 H238196 4.101 5.696 2.821 -1.0127 -0.2792 -0.8211 27208TIP3 OH238197 6.429 8.086 2.248 -0.6436 -0.0408 -0.4683 27208TIP3 H138198 6.349 8.035 2.260 -0.7774 0.1299 -0.6250 27208TIP3 H238199 6.472 8.046 2.172 -1.0168 0.4143 -0.9249 27209TIP3 OH238200 3.267 11.704 10.683 0.0736 -0.3110 -0.0362 27209TIP3 H138201 3.311 11.664 10.758 -0.3668 -1.8977 -0.5818 27209TIP3 H238202 3.206 11.767 10.721 -0.6298 -1.5749 1.0055 27210TIP3 OH238203 8.060 11.620 0.050 -0.8274 0.0714 0.3831 27210TIP3 H138204 7.970 11.614 0.018 -0.0937 -2.9850 -1.5530 27210TIP3 H238205 8.112 11.575 -0.016 1.9837 0.6346 2.0397 27211TIP3 OH238206 9.226 10.163 3.785 0.1280 -0.5549 0.2514 27211TIP3 H138207 9.269 10.169 3.870 1.1636 1.7281 -0.3382 27211TIP3 H238208 9.294 10.187 3.722 -0.9443 -0.9326 -1.0976 27212TIP3 OH238209 4.885 6.143 8.076 0.2840 -0.0969 -0.0395 27212TIP3 H138210 4.924 6.230 8.086 -1.0095 0.5176 -0.2431 27212TIP3 H238211 4.944 6.098 8.015 -0.9435 1.8847 -2.8751 27213TIP3 OH238212 4.787 1.351 11.158 -0.1140 -0.0419 0.6673 27213TIP3 H138213 4.713 1.304 11.195 0.4039 -1.9639 -0.6204 27213TIP3 H238214 4.773 1.442 11.185 -4.5082 0.3357 -1.7950 27214TIP3 OH238215 1.259 5.018 11.285 0.2763 -0.3286 -0.6013 27214TIP3 H138216 1.306 4.935 11.280 0.4778 -0.1524 -2.0086 27214TIP3 H238217 1.168 4.996 11.263 -0.1754 -0.5212 1.2543 27215TIP3 OH238218 1.537 3.208 9.142 -0.2288 0.4381 -0.0137 27215TIP3 H138219 1.463 3.268 9.139 0.3962 1.2687 0.7548 27215TIP3 H238220 1.599 3.248 9.204 1.0282 -0.0464 -0.9070 27216TIP3 OH238221 8.789 8.184 11.033 -0.2740 -0.0406 -0.1320 27216TIP3 H138222 8.762 8.223 11.116 -0.1089 -1.9568 0.8699 27216TIP3 H238223 8.876 8.150 11.050 0.7024 1.4530 -1.7871 27217TIP3 OH238224 2.744 0.798 2.768 0.2420 0.2143 -0.6758 27217TIP3 H138225 2.713 0.720 2.723 0.9029 -0.6509 0.3254 27217TIP3 H238226 2.811 0.766 2.828 2.4633 1.8510 -2.0873 27218TIP3 OH238227 0.561 2.150 0.045 0.1065 -0.2879 -0.4630 27218TIP3 H138228 0.638 2.095 0.030 0.9191 0.5807 0.3372 27218TIP3 H238229 0.526 2.167 -0.042 1.0769 -0.3526 -0.8775 27219TIP3 OH238230 7.196 2.241 9.639 -0.2900 -0.3210 0.2421 27219TIP3 H138231 7.267 2.231 9.576 -0.4542 -0.4480 0.0754 27219TIP3 H238232 7.228 2.199 9.718 0.0938 0.2340 0.3818 27220TIP3 OH238233 2.143 10.074 1.500 -0.1212 0.3106 0.6603 27220TIP3 H138234 2.063 10.117 1.470 0.2207 0.5076 0.0110 27220TIP3 H238235 2.191 10.143 1.546 0.2585 0.5350 -0.0623 27221TIP3 OH238236 3.287 3.106 1.477 0.5975 -0.8239 0.3268 27221TIP3 H138237 3.343 3.170 1.434 0.7352 -1.4941 -0.4999 27221TIP3 H238238 3.348 3.046 1.521 0.5225 -1.2863 -0.1923 27222TIP3 OH238239 2.282 0.970 2.242 -0.2021 0.3184 0.3109 27222TIP3 H138240 2.352 0.994 2.302 0.5375 -1.1334 0.0775 27222TIP3 H238241 2.201 0.992 2.289 0.3653 -0.4411 1.7152 27223TIP3 OH238242 1.048 6.779 9.792 0.1697 -0.8190 0.1113 27223TIP3 H138243 0.973 6.836 9.780 0.3861 -0.6357 -0.3997 27223TIP3 H238244 1.049 6.759 9.886 -1.4060 -2.0558 -0.0914 27224TIP3 OH238245 1.174 10.358 1.657 0.6350 0.4253 0.7296 27224TIP3 H138246 1.268 10.366 1.643 0.4105 -0.0926 -1.6560 27224TIP3 H238247 1.162 10.372 1.751 3.0892 0.3208 1.1378 27225TIP3 OH238248 2.142 7.830 4.709 -0.6637 -0.1035 -0.4395 27225TIP3 H138249 2.229 7.867 4.695 0.0343 -1.7925 -0.7889 27225TIP3 H238250 2.132 7.828 4.804 -0.5768 0.6435 -0.4101 27226TIP3 OH238251 5.622 9.175 2.119 -0.7047 0.4438 -0.3303 27226TIP3 H138252 5.661 9.216 2.196 -0.2813 1.8017 -1.2281 27226TIP3 H238253 5.696 9.140 2.070 -0.8448 0.6927 -0.7292 27227TIP3 OH238254 4.069 8.328 3.675 -0.0450 0.1158 0.2482 27227TIP3 H138255 4.012 8.310 3.750 0.6260 -1.5606 0.3966 27227TIP3 H238256 4.152 8.285 3.698 0.6053 0.7275 -0.8819 27228TIP3 OH238257 0.556 3.082 9.399 0.4129 0.0006 -0.1198 27228TIP3 H138258 0.474 3.114 9.363 0.7140 0.1433 -0.6969 27228TIP3 H238259 0.598 3.160 9.436 0.3663 -0.0428 0.0268 27229TIP3 OH238260 9.645 3.548 0.805 -0.1069 0.1551 -0.1402 27229TIP3 H138261 9.571 3.533 0.864 -1.1290 1.1129 -1.1118 27229TIP3 H238262 9.705 3.604 0.854 -2.0438 2.9419 -0.7206 27230TIP3 OH238263 4.350 11.834 9.085 -0.0843 0.0739 0.2929 27230TIP3 H138264 4.334 11.810 9.176 -0.0855 -1.2574 -0.0342 27230TIP3 H238265 4.278 11.793 9.037 -1.0848 2.2233 -0.1444 27231TIP3 OH238266 9.233 7.261 0.199 -0.4457 0.0233 -0.1447 27231TIP3 H138267 9.285 7.194 0.154 -2.6599 -1.4369 -0.7051 27231TIP3 H238268 9.281 7.276 0.281 1.1199 -0.8324 -0.8457 27232TIP3 OH238269 4.992 2.664 11.202 -0.2617 -0.2324 0.1732 27232TIP3 H138270 4.898 2.666 11.218 -0.2846 -0.2434 0.0428 27232TIP3 H238271 5.004 2.598 11.133 -0.1583 -0.2374 0.1948 27233TIP3 OH238272 9.008 5.382 10.203 0.1660 0.0509 0.0215 27233TIP3 H138273 9.014 5.287 10.215 0.7483 -0.0836 -1.1762 27233TIP3 H238274 9.009 5.417 10.292 -1.5585 -1.1290 0.5633 27234TIP3 OH238275 10.253 9.934 2.077 0.3924 0.6439 0.4758 27234TIP3 H138276 10.160 9.914 2.071 0.7946 -1.2532 -0.2581 27234TIP3 H238277 10.260 9.995 2.150 -1.0480 -2.0238 3.0918 27235TIP3 OH238278 2.207 1.798 10.556 -0.2256 -0.3062 -0.3707 27235TIP3 H138279 2.114 1.774 10.559 -0.0322 -0.9960 1.3579 27235TIP3 H238280 2.220 1.851 10.635 0.5238 1.1574 -1.4254 27236TIP3 OH238281 11.251 0.966 8.838 0.1305 -0.1520 -0.1819 27236TIP3 H138282 11.168 0.917 8.836 0.8225 -1.3377 -1.2865 27236TIP3 H238283 11.241 1.031 8.768 0.6513 -1.2443 -1.3146 27237TIP3 OH238284 7.665 10.256 1.167 0.1887 0.0864 0.0080 27237TIP3 H138285 7.724 10.328 1.190 1.5949 -0.9622 -0.2079 27237TIP3 H238286 7.696 10.226 1.082 -0.9317 -0.2408 -0.3073 27238TIP3 OH238287 5.319 2.991 11.163 -0.3683 -0.6095 -0.2609 27238TIP3 H138288 5.238 2.967 11.117 -1.2402 0.2071 0.7918 27238TIP3 H238289 5.295 2.990 11.255 0.2920 1.4607 -0.0075 27239TIP3 OH238290 5.898 8.698 4.389 0.0307 0.1437 -0.4671 27239TIP3 H138291 5.952 8.732 4.460 -0.1994 2.5135 -1.3503 27239TIP3 H238292 5.809 8.723 4.412 0.0071 1.4609 -1.7969 27240TIP3 OH238293 9.512 5.874 0.662 0.2408 0.0655 -0.2222 27240TIP3 H138294 9.549 5.790 0.691 2.3905 0.6009 -1.2392 27240TIP3 H238295 9.426 5.877 0.704 1.2535 -1.3298 2.2082 27241TIP3 OH238296 9.004 10.091 11.951 -0.4847 -0.1229 -0.2557 27241TIP3 H138297 8.989 10.003 11.917 1.4592 -0.0166 -1.5808 27241TIP3 H238298 8.953 10.148 11.894 0.1519 -0.2107 -0.9182 27242TIP3 OH238299 11.419 0.708 3.066 0.4507 -0.1997 -0.4059 27242TIP3 H138300 11.351 0.775 3.072 0.5518 -0.0732 -0.6432 27242TIP3 H238301 11.472 0.735 2.991 2.1670 0.9840 1.1779 27243TIP3 OH238302 1.836 2.736 11.578 0.3527 0.2047 0.1308 27243TIP3 H138303 1.749 2.707 11.605 -0.0645 1.3412 0.0198 27243TIP3 H238304 1.891 2.720 11.655 0.7614 -3.2962 -0.7058 27244TIP3 OH238305 4.708 8.468 1.455 0.3512 0.0565 0.1095 27244TIP3 H138306 4.634 8.461 1.395 0.4110 1.7011 -0.1999 27244TIP3 H238307 4.673 8.441 1.540 -0.2981 -0.2417 -0.2478 27245TIP3 OH238308 8.063 2.013 8.458 -0.1084 0.2396 -0.1924 27245TIP3 H138309 8.013 1.932 8.450 -0.4999 0.1270 2.6347 27245TIP3 H238310 8.149 1.986 8.490 -0.9192 1.0065 2.8873 27246TIP3 OH238311 9.776 10.647 10.778 0.1609 0.4560 1.1038 27246TIP3 H138312 9.729 10.724 10.811 1.8752 1.4994 1.2460 27246TIP3 H238313 9.868 10.673 10.781 0.9840 -2.2768 2.9469 27247TIP3 OH238314 0.740 6.640 10.656 -0.1518 0.2956 0.0890 27247TIP3 H138315 0.796 6.619 10.582 -0.6045 -0.6884 0.0051 27247TIP3 H238316 0.702 6.725 10.633 -1.0819 -0.4517 -1.3160 27248TIP3 OH238317 0.906 6.781 0.759 -0.0155 0.1443 0.5668 27248TIP3 H138318 0.835 6.832 0.720 1.0324 2.3983 1.4133 27248TIP3 H238319 0.980 6.843 0.764 1.6056 -1.7119 0.9487 27249TIP3 OH238320 4.132 5.307 0.263 0.0631 -0.6617 0.2568 27249TIP3 H138321 4.168 5.334 0.179 0.4922 -0.1326 0.6039 27249TIP3 H238322 4.206 5.264 0.307 0.2095 0.1947 0.8695 27250TIP3 OH238323 9.172 9.968 3.092 -0.1093 0.5727 0.7024 27250TIP3 H138324 9.152 10.062 3.086 0.7516 1.0211 3.5496 27250TIP3 H238325 9.224 9.950 3.013 -1.8320 1.9949 -0.8638 27251TIP3 OH238326 6.998 10.045 3.847 -0.6313 0.2539 -0.1576 27251TIP3 H138327 6.926 10.000 3.890 -0.5415 0.6959 0.4640 27251TIP3 H238328 6.963 10.131 3.823 -1.1543 -0.5261 -2.3808 27252TIP3 OH238329 0.216 4.182 5.069 0.1685 0.3629 0.6464 27252TIP3 H138330 0.212 4.096 5.111 -1.5784 -0.9949 -2.0057 27252TIP3 H238331 0.140 4.230 5.104 0.1823 0.1915 0.9092 27253TIP3 OH238332 1.131 8.379 8.289 -0.3856 0.0238 -0.0262 27253TIP3 H138333 1.214 8.331 8.291 -0.4364 -0.0697 2.0982 27253TIP3 H238334 1.064 8.312 8.282 -0.3252 0.1276 -2.3735 27254TIP3 OH238335 11.275 3.599 8.222 0.2154 -0.3131 0.3487 27254TIP3 H138336 11.248 3.508 8.208 -0.1905 -0.0714 -0.5119 27254TIP3 H238337 11.225 3.649 8.157 2.0633 0.2567 -0.7010 27255TIP3 OH238338 1.089 4.683 12.612 -0.4870 0.6435 -0.5343 27255TIP3 H138339 1.001 4.702 12.581 -1.3377 0.4756 1.5795 27255TIP3 H238340 1.120 4.611 12.558 -2.6044 -0.8880 0.1732 27256TIP3 OH238341 0.358 10.819 8.568 -0.2641 -0.3094 -0.3818 27256TIP3 H138342 0.375 10.871 8.489 -2.1665 -1.5509 -1.6818 27256TIP3 H238343 0.385 10.730 8.544 0.7679 -0.4033 1.0057 27257TIP3 OH238344 2.595 2.817 0.517 0.0309 -0.1488 -0.2002 27257TIP3 H138345 2.507 2.785 0.536 0.8937 -2.5820 -0.0031 27257TIP3 H238346 2.610 2.794 0.425 0.3597 0.5913 -0.3470 27258TIP3 OH238347 1.245 1.542 2.829 0.5110 0.6689 -0.9501 27258TIP3 H138348 1.219 1.610 2.890 0.7221 1.4694 -1.7299 27258TIP3 H238349 1.168 1.486 2.821 -0.0510 1.4476 -1.1412 27259TIP3 OH238350 2.338 9.870 0.515 0.1618 0.0603 -0.3134 27259TIP3 H138351 2.290 9.941 0.473 1.1486 0.8726 -0.0804 27259TIP3 H238352 2.269 9.811 0.548 -0.6719 1.0087 -0.3133 27260TIP3 OH238353 1.235 9.221 1.432 0.4524 -0.1695 -0.0126 27260TIP3 H138354 1.147 9.198 1.402 -0.6826 2.6102 0.8795 27260TIP3 H238355 1.236 9.198 1.525 0.6042 -0.0822 0.0089 27261TIP3 OH238356 0.881 6.682 11.466 -0.2780 -0.5257 0.0211 27261TIP3 H138357 0.911 6.609 11.521 0.4580 -1.6199 -1.7484 27261TIP3 H238358 0.958 6.707 11.415 -1.1379 -0.1470 -1.1391 27262TIP3 OH238359 8.701 10.735 2.637 0.6928 -0.7055 0.2284 27262TIP3 H138360 8.795 10.747 2.625 0.2996 2.5981 -0.6338 27262TIP3 H238361 8.673 10.814 2.683 -2.1514 0.2852 -2.8060 27263TIP3 OH238362 9.489 0.841 0.154 -0.1235 -0.0575 0.2626 27263TIP3 H138363 9.505 0.927 0.116 0.2902 0.2546 1.1071 27263TIP3 H238364 9.396 0.826 0.141 -0.0489 0.1768 -0.5770 27264TIP3 OH238365 7.193 11.321 1.301 -0.0920 0.1593 -0.0192 27264TIP3 H138366 7.182 11.310 1.207 0.3986 -0.2410 -0.0360 27264TIP3 H238367 7.230 11.238 1.331 -0.0571 0.3525 0.4947 27265TIP3 OH238368 5.143 6.105 12.281 0.0442 -0.5768 -0.4024 27265TIP3 H138369 5.163 6.147 12.198 0.2804 -0.2977 -0.2045 27265TIP3 H238370 5.226 6.070 12.311 0.4303 1.1879 0.7580 27266TIP3 OH238371 9.773 5.011 0.782 0.1207 -0.5007 -0.0493 27266TIP3 H138372 9.698 4.958 0.809 -0.2087 0.0845 0.2169 27266TIP3 H238373 9.797 4.978 0.696 -0.9541 -0.1760 -0.4879 27267TIP3 OH238374 6.519 0.329 9.128 0.2651 -0.5098 0.0026 27267TIP3 H138375 6.490 0.371 9.048 0.8989 -0.9518 -0.4704 27267TIP3 H238376 6.611 0.352 9.136 0.8044 -2.2578 -0.6067 27268TIP3 OH238377 7.510 3.080 12.416 0.4765 -0.7511 -0.0956 27268TIP3 H138378 7.523 3.122 12.331 -1.4733 -0.3647 -0.2667 27268TIP3 H238379 7.418 3.099 12.437 0.7587 -1.3540 1.8155 27269TIP3 OH238380 1.097 9.451 12.570 -0.1143 -0.2429 0.1572 27269TIP3 H138381 1.090 9.539 12.606 0.1885 -0.9376 2.0367 27269TIP3 H238382 1.009 9.431 12.536 -0.1893 0.7568 -0.2481 27270TIP3 OH238383 9.540 1.289 2.502 -0.2456 0.5870 0.0788 27270TIP3 H138384 9.588 1.353 2.553 -0.2980 0.8414 -0.1899 27270TIP3 H238385 9.603 1.258 2.437 -0.8432 1.9681 -1.2003 27271TIP3 OH238386 10.903 10.657 0.574 -0.0070 -0.2479 0.1547 27271TIP3 H138387 10.923 10.584 0.515 -0.7596 0.0676 -0.5111 27271TIP3 H238388 10.873 10.727 0.516 4.3701 2.0865 0.2465 27272TIP3 OH238389 5.363 5.268 8.020 -0.0651 -0.0044 -0.5510 27272TIP3 H138390 5.366 5.176 8.045 2.9616 0.1953 0.2130 27272TIP3 H238391 5.449 5.285 7.982 -0.1731 2.7321 0.2338 27273TIP3 OH238392 7.411 8.579 2.437 0.0050 0.1405 0.3813 27273TIP3 H138393 7.414 8.598 2.343 0.4699 0.9532 0.5495 27273TIP3 H238394 7.363 8.653 2.474 1.4957 0.8168 1.0140 27274TIP3 OH238395 9.449 4.580 3.084 0.4339 0.0538 0.2042 27274TIP3 H138396 9.367 4.586 3.036 -0.5647 -1.2426 1.6608 27274TIP3 H238397 9.479 4.490 3.071 1.1521 0.2469 0.4483 27275TIP3 OH238398 2.484 8.271 3.186 -0.0903 0.2574 -0.2982 27275TIP3 H138399 2.547 8.243 3.119 0.6159 0.7598 0.1482 27275TIP3 H238400 2.437 8.191 3.209 0.4717 -0.1559 -0.5533 27276TIP3 OH238401 0.297 10.902 11.590 0.4296 0.1341 0.0758 27276TIP3 H138402 0.236 10.830 11.576 -0.5017 0.7842 0.6820 27276TIP3 H238403 0.287 10.923 11.683 1.7068 0.1438 0.2235 27277TIP3 OH238404 5.560 6.080 11.791 0.2400 -0.3995 -0.3425 27277TIP3 H138405 5.531 6.005 11.842 -1.4102 1.5619 1.8137 27277TIP3 H238406 5.489 6.096 11.728 -0.2368 0.3634 0.3753 27278TIP3 OH238407 3.807 6.304 0.519 -0.2957 -0.3032 0.2607 27278TIP3 H138408 3.836 6.249 0.447 2.5436 -0.9041 1.6986 27278TIP3 H238409 3.827 6.393 0.490 1.9145 -0.6153 0.6462 27279TIP3 OH238410 4.448 6.603 0.851 0.1053 0.4024 0.0793 27279TIP3 H138411 4.533 6.628 0.887 0.5344 -1.9759 0.8907 27279TIP3 H238412 4.460 6.605 0.756 1.1505 -0.0832 0.1893 27280TIP3 OH238413 7.045 2.051 2.323 -0.2990 -0.1086 -0.4844 27280TIP3 H138414 7.125 2.095 2.294 -0.6768 0.0208 -1.3584 27280TIP3 H238415 7.042 1.970 2.272 -1.9974 1.0473 -2.3625 27281TIP3 OH238416 6.499 2.609 4.458 -0.0226 -0.0201 -0.4477 27281TIP3 H138417 6.419 2.599 4.407 -0.0175 0.5589 -0.5724 27281TIP3 H238418 6.472 2.592 4.548 -0.0129 -1.1350 -0.6385 27282TIP3 OH238419 2.595 0.555 12.468 -0.5073 0.2572 0.5688 27282TIP3 H138420 2.572 0.631 12.521 -0.5105 1.1280 -0.6236 27282TIP3 H238421 2.684 0.572 12.437 -0.4104 -0.3510 0.4898 27283TIP3 OH238422 4.828 9.497 0.361 -1.0095 -0.0193 0.6371 27283TIP3 H138423 4.783 9.413 0.354 -0.6302 -0.2583 1.0230 27283TIP3 H238424 4.906 9.487 0.307 -1.0598 0.1489 0.5340 27284TIP3 OH238425 5.200 5.560 9.996 -0.8095 0.7139 -0.2879 27284TIP3 H138426 5.185 5.466 9.986 -0.8896 0.4812 1.6552 27284TIP3 H238427 5.117 5.600 9.969 -1.2343 0.1304 0.1183 27285TIP3 OH238428 9.036 3.060 3.011 0.0843 -0.2250 0.1948 27285TIP3 H138429 9.021 3.140 3.062 1.9754 0.4073 -0.1617 27285TIP3 H238430 9.130 3.043 3.020 -0.0778 -1.7531 -0.6919 27286TIP3 OH238431 2.856 10.531 10.382 0.4440 -0.4029 0.1526 27286TIP3 H138432 2.917 10.594 10.420 -0.6129 0.1713 0.9274 27286TIP3 H238433 2.816 10.487 10.457 -1.1082 0.2170 -0.2614 27287TIP3 OH238434 9.693 11.029 1.411 -0.0253 -0.3929 0.0901 27287TIP3 H138435 9.694 10.938 1.382 1.5265 -0.1961 -0.5463 27287TIP3 H238436 9.777 11.041 1.454 0.1808 1.0072 -0.6723 27288TIP3 OH238437 9.795 9.803 1.891 -0.4924 0.2891 -0.5954 27288TIP3 H138438 9.814 9.711 1.877 -1.6534 -0.7063 3.2542 27288TIP3 H238439 9.854 9.830 1.961 -0.0124 2.6142 -1.7675 27289TIP3 OH238440 1.527 10.502 3.278 -0.1244 0.2897 -0.1582 27289TIP3 H138441 1.507 10.592 3.306 -1.1529 -0.2501 0.9957 27289TIP3 H238442 1.617 10.505 3.248 0.6755 1.2432 2.1317 27290TIP3 OH238443 1.815 0.573 1.932 -0.3836 -0.3057 0.2581 27290TIP3 H138444 1.904 0.608 1.939 -0.4268 -0.2841 0.8192 27290TIP3 H238445 1.759 0.650 1.944 -0.4758 -0.4118 0.5115 27291TIP3 OH238446 10.783 5.739 0.312 0.5302 0.0216 -0.0147 27291TIP3 H138447 10.791 5.811 0.375 0.2049 -0.3818 0.4943 27291TIP3 H238448 10.822 5.774 0.232 -0.4288 1.0803 -0.0458 27292TIP3 OH238449 0.371 4.857 12.942 -0.1835 0.2364 0.4107 27292TIP3 H138450 0.285 4.836 12.905 0.0052 -1.2132 0.7468 27292TIP3 H238451 0.422 4.777 12.932 1.3258 1.2179 -0.2625 27293TIP3 OH238452 0.859 5.976 3.072 -0.5138 0.6043 0.1117 27293TIP3 H138453 0.785 6.013 3.120 -0.8420 -1.2611 1.1088 27293TIP3 H238454 0.844 5.882 3.072 0.2095 0.4075 -2.4908 27294TIP3 OH238455 11.517 7.368 1.311 -0.2370 -0.3730 0.3164 27294TIP3 H138456 11.557 7.426 1.376 -1.0899 1.7848 -0.9798 27294TIP3 H238457 11.559 7.393 1.228 -0.9629 -1.3136 -0.3594 27295TIP3 OH238458 5.052 2.945 3.832 -0.2274 0.0557 -0.0398 27295TIP3 H138459 5.033 3.026 3.784 0.9083 0.6552 0.4654 27295TIP3 H238460 5.119 2.971 3.895 -3.4006 -0.0170 3.7400 27296TIP3 OH238461 10.258 5.680 2.426 -0.1973 0.0693 -0.5186 27296TIP3 H138462 10.291 5.724 2.348 -1.9013 1.5494 -0.4601 27296TIP3 H238463 10.195 5.741 2.464 0.3125 -0.7567 1.8370 27297TIP3 OH238464 3.679 10.555 11.256 -0.0980 -0.7096 0.5474 27297TIP3 H138465 3.684 10.651 11.251 0.5733 -0.5948 2.5563 27297TIP3 H238466 3.768 10.526 11.238 -0.3052 -0.9736 -0.0743 27298TIP3 OH238467 4.528 5.191 1.613 0.4360 0.4319 -0.1596 27298TIP3 H138468 4.592 5.262 1.614 0.6416 0.4035 -2.8798 27298TIP3 H238469 4.448 5.233 1.581 -0.1258 -0.1041 0.5155 27299TIP3 OH238470 8.199 0.584 12.396 -0.0419 0.4931 0.4231 27299TIP3 H138471 8.146 0.522 12.347 -1.4169 1.1054 1.0828 27299TIP3 H238472 8.152 0.667 12.390 0.6452 0.9736 1.3285 27300TIP3 OH238473 7.106 8.424 10.094 -0.1000 0.4126 -0.1430 27300TIP3 H138474 7.133 8.424 10.186 1.4264 0.6105 -0.5603 27300TIP3 H238475 7.083 8.333 10.076 -0.2888 0.3475 0.4074 27301TIP3 OH238476 2.998 5.644 2.361 0.1195 -0.1514 -0.1487 27301TIP3 H138477 2.933 5.576 2.376 0.8353 -1.1633 -1.3651 27301TIP3 H238478 3.048 5.649 2.442 -1.3782 0.5747 0.7644 27302TIP3 OH238479 0.977 1.213 9.577 0.0521 0.4959 0.5452 27302TIP3 H138480 1.020 1.168 9.650 0.3789 0.7945 0.5358 27302TIP3 H238481 1.042 1.276 9.546 -0.3284 0.8307 0.4213 27303TIP3 OH238482 3.313 0.003 12.507 -0.5899 -0.2372 0.1833 27303TIP3 H138483 3.344 0.023 12.595 0.5727 -0.0945 -0.2395 27303TIP3 H238484 3.234 0.056 12.497 -0.4952 0.0687 0.9889 27304TIP3 OH238485 0.790 9.282 12.766 -0.1610 -0.0313 -0.1774 27304TIP3 H138486 0.751 9.200 12.735 2.0667 -1.0802 -0.4295 27304TIP3 H238487 0.808 9.267 12.859 2.4493 -0.8290 -0.7402 27305TIP3 OH238488 1.087 10.381 3.696 0.3114 0.0676 -0.0301 27305TIP3 H138489 1.149 10.312 3.719 -0.2847 -1.1729 -1.9223 27305TIP3 H238490 1.138 10.444 3.645 0.4474 0.0698 0.1088 27306TIP3 OH238491 0.089 6.193 11.431 -0.4138 -0.4732 0.5784 27306TIP3 H138492 0.088 6.107 11.473 -2.3917 -0.8920 -0.2198 27306TIP3 H238493 0.007 6.234 11.458 -1.6529 -0.6398 -2.5088 27307TIP3 OH238494 8.160 6.756 3.574 0.0669 0.2465 0.1314 27307TIP3 H138495 8.144 6.685 3.511 1.3169 -0.8699 1.0129 27307TIP3 H238496 8.221 6.719 3.637 1.6624 2.4762 0.0143 27308TIP3 OH238497 11.563 6.005 1.023 -0.1299 -0.8574 0.0894 27308TIP3 H138498 11.475 5.967 1.021 -0.4706 -0.2111 1.4760 27308TIP3 H238499 11.609 5.961 0.952 -1.3102 -1.8589 -0.1054 27309TIP3 OH238500 0.140 4.907 11.336 0.3123 -0.5831 0.1142 27309TIP3 H138501 0.143 4.977 11.400 -3.5401 0.7995 -0.9376 27309TIP3 H238502 0.062 4.855 11.360 0.8175 -2.1558 -1.3936 27310TIP3 OH238503 11.510 6.399 9.249 -0.2109 -1.1918 -0.1585 27310TIP3 H138504 11.484 6.334 9.183 2.7032 -0.8258 -1.8484 27310TIP3 H238505 11.475 6.482 9.216 -2.5334 -1.5669 1.1571 27311TIP3 OH238506 0.545 0.788 2.466 0.1760 0.7239 -0.7652 27311TIP3 H138507 0.625 0.834 2.445 0.1965 1.3450 0.5623 27311TIP3 H238508 0.484 0.856 2.494 0.1310 0.0207 1.0085 27312TIP3 OH238509 7.432 5.198 9.770 -0.3697 -0.0917 0.5271 27312TIP3 H138510 7.476 5.281 9.790 -1.5041 1.1421 -1.6276 27312TIP3 H238511 7.489 5.157 9.704 -0.7291 -0.1254 0.2360 27313TIP3 OH238512 5.998 5.783 12.732 -0.1343 0.2271 0.3711 27313TIP3 H138513 6.075 5.807 12.681 -1.2305 -0.1559 -1.5557 27313TIP3 H238514 6.023 5.801 12.823 1.9529 0.7745 -0.2520 27314TIP3 OH238515 7.240 0.550 2.917 -0.4933 -0.5059 -0.0755 27314TIP3 H138516 7.249 0.639 2.952 0.6873 -0.0713 -1.3854 27314TIP3 H238517 7.197 0.563 2.832 1.3684 -0.9590 -1.1270 27315TIP3 OH238518 7.707 1.026 0.603 -0.0375 -0.0194 0.5982 27315TIP3 H138519 7.703 1.086 0.528 0.4051 -0.1727 0.4441 27315TIP3 H238520 7.652 1.066 0.669 1.3442 1.3031 1.0067 27316TIP3 OH238521 3.816 5.035 1.420 0.1568 0.1464 -0.2221 27316TIP3 H138522 3.848 5.019 1.509 -0.3998 1.5770 0.2592 27316TIP3 H238523 3.737 4.981 1.413 0.8943 -0.9568 -0.3176 27317TIP3 OH238524 9.140 6.564 2.763 0.1303 -0.3946 0.2355 27317TIP3 H138525 9.084 6.509 2.818 0.5233 -0.1369 0.9084 27317TIP3 H238526 9.161 6.639 2.818 0.5278 -0.1240 -0.2752 27318TIP3 OH238527 8.446 11.306 1.797 0.0154 0.2329 0.3038 27318TIP3 H138528 8.408 11.220 1.780 -0.0384 -0.2133 2.4753 27318TIP3 H238529 8.387 11.348 1.858 1.4967 0.6532 1.5169 27319TIP3 OH238530 3.154 2.716 1.625 0.1719 -0.1402 0.0137 27319TIP3 H138531 3.136 2.623 1.636 1.0060 -0.3186 -0.1171 27319TIP3 H238532 3.198 2.723 1.540 -0.3658 0.4465 -0.2343 27320TIP3 OH238533 1.768 9.057 3.022 0.0173 -0.3082 0.2392 27320TIP3 H138534 1.747 9.017 2.938 0.6666 0.5649 -0.3590 27320TIP3 H238535 1.796 8.983 3.077 1.3443 -0.6989 -0.8834 27321TIP3 OH238536 4.188 8.006 10.895 0.1470 0.4769 0.6721 27321TIP3 H138537 4.267 8.047 10.930 0.7866 2.2675 -2.5252 27321TIP3 H238538 4.181 8.038 10.805 -2.6037 -1.9787 -0.1687 27322TIP3 OH238539 9.289 6.434 10.276 -0.1273 -0.1404 0.7046 27322TIP3 H138540 9.211 6.470 10.234 1.3132 2.7415 0.2507 27322TIP3 H238541 9.322 6.370 10.213 -0.2930 1.0906 -0.6906 27323TIP3 OH238542 8.329 11.566 11.680 0.0479 -0.0017 -0.5658 27323TIP3 H138543 8.357 11.631 11.744 0.2759 -2.0768 1.5504 27323TIP3 H238544 8.243 11.596 11.650 0.7103 1.9175 -0.6750 27324TIP3 OH238545 1.597 11.880 1.179 -0.2422 0.5640 -0.4818 27324TIP3 H138546 1.506 11.910 1.180 -0.7628 -0.9210 0.0072 27324TIP3 H238547 1.624 11.889 1.088 -0.9098 0.9521 -0.6518 27325TIP3 OH238548 3.676 4.301 3.475 0.4277 -0.7137 0.4623 27325TIP3 H138549 3.701 4.393 3.463 1.6292 -0.7982 2.0069 27325TIP3 H238550 3.590 4.305 3.515 1.6998 -0.0839 3.4062 27326TIP3 OH238551 0.406 2.485 1.790 0.0669 0.6540 -0.5834 27326TIP3 H138552 0.408 2.426 1.865 1.0786 0.5856 -0.6594 27326TIP3 H238553 0.431 2.430 1.715 1.7937 1.3302 -0.5345 27327TIP3 OH238554 4.850 1.233 10.664 0.3501 -0.0891 0.1970 27327TIP3 H138555 4.757 1.212 10.658 0.2745 -0.1830 1.4819 27327TIP3 H238556 4.880 1.235 10.573 -0.9672 0.2297 -0.2533 27328TIP3 OH238557 10.464 4.029 9.402 0.2637 0.0654 0.3359 27328TIP3 H138558 10.552 4.064 9.394 0.2575 0.0281 0.0974 27328TIP3 H238559 10.409 4.105 9.422 -0.0689 0.5555 -2.2128 27329TIP3 OH238560 -0.000 11.858 12.776 -0.0234 -0.4418 -0.1285 27329TIP3 H138561 -0.005 11.894 12.864 1.4021 -0.0982 -0.1629 27329TIP3 H238562 0.050 11.922 12.726 -2.9849 0.6988 -1.9305 27330TIP3 OH238563 8.428 8.230 2.140 1.1732 -0.1932 0.6218 27330TIP3 H138564 8.429 8.304 2.201 -0.3804 0.1177 0.3044 27330TIP3 H238565 8.387 8.265 2.061 1.1865 -1.1753 0.1673 27331TIP3 OH238566 8.664 11.432 0.410 -0.2309 0.8051 0.1021 27331TIP3 H138567 8.687 11.421 0.502 0.0968 -0.3020 -0.0974 27331TIP3 H238568 8.569 11.428 0.408 -0.2346 0.7335 0.3851 27332TIP3 OH238569 3.172 5.317 9.375 1.3359 -0.2669 0.1985 27332TIP3 H138570 3.139 5.258 9.307 0.4117 -0.3341 0.6857 27332TIP3 H238571 3.266 5.322 9.359 1.3449 -1.3925 -0.2321 27333TIP3 OH238572 2.908 0.048 1.404 -0.5496 0.1468 0.2241 27333TIP3 H138573 2.865 0.133 1.390 0.4229 0.6229 0.0405 27333TIP3 H238574 2.965 0.037 1.328 -0.1415 -0.3335 0.5917 27334TIP3 OH238575 5.090 0.288 11.509 0.0005 -0.0117 -0.1279 27334TIP3 H138576 5.062 0.329 11.591 -4.0651 -0.4358 -1.0991 27334TIP3 H238577 5.120 0.361 11.455 0.1468 0.6103 0.7705 27335TIP3 OH238578 11.712 2.186 12.826 0.2577 0.8137 0.0448 27335TIP3 H138579 11.782 2.123 12.839 1.2987 1.5953 -1.5476 27335TIP3 H238580 11.708 2.200 12.732 -1.1555 1.7992 0.2048 27336TIP3 OH238581 2.008 4.160 12.680 -0.3060 0.4005 -0.4196 27336TIP3 H138582 1.965 4.203 12.754 -1.0450 0.3777 -0.8222 27336TIP3 H238583 1.936 4.139 12.620 -0.0736 -2.0067 0.0394 27337TIP3 OH238584 9.978 8.540 10.478 0.2687 0.3759 0.4635 27337TIP3 H138585 10.060 8.492 10.481 1.0392 1.6385 0.1836 27337TIP3 H238586 9.971 8.581 10.565 -1.1052 -1.3450 1.2319 27338TIP3 OH238587 7.723 2.768 4.690 0.1895 -0.4934 0.0219 27338TIP3 H138588 7.815 2.742 4.700 0.6251 0.7485 -0.5253 27338TIP3 H238589 7.674 2.705 4.742 1.3154 -1.4507 -0.0328 27339TIP3 OH238590 2.688 3.457 3.116 0.2842 0.1157 0.1570 27339TIP3 H138591 2.762 3.518 3.122 -0.0027 0.4154 0.7043 27339TIP3 H238592 2.678 3.423 3.204 0.0167 -0.2233 -0.0028 27340TIP3 OH238593 7.906 0.541 1.652 -0.1813 -0.0565 0.3492 27340TIP3 H138594 7.847 0.468 1.634 0.0108 0.1933 -1.5760 27340TIP3 H238595 7.928 0.575 1.565 2.7708 -0.1313 0.9642 27341TIP3 OH238596 3.205 5.965 2.441 0.1850 -0.4224 0.2830 27341TIP3 H138597 3.125 6.015 2.459 -0.0021 -0.1581 -1.1458 27341TIP3 H238598 3.193 5.883 2.488 -1.1813 -0.5998 -0.3054 27342TIP3 OH238599 1.138 5.494 8.811 0.4097 0.0916 -0.4321 27342TIP3 H138600 1.052 5.483 8.851 0.4208 2.7949 0.5570 27342TIP3 H238601 1.196 5.439 8.862 -0.4997 -0.7776 -0.3041 27343TIP3 OH238602 8.741 2.153 4.095 -0.1158 -0.0472 0.3232 27343TIP3 H138603 8.650 2.133 4.116 -0.0812 -0.0177 0.5001 27343TIP3 H238604 8.768 2.219 4.159 -0.4382 1.0913 -0.6812 27344TIP3 OH238605 9.278 5.382 12.321 -0.0772 0.2134 0.0577 27344TIP3 H138606 9.245 5.405 12.234 -0.8849 1.1814 0.5875 27344TIP3 H238607 9.238 5.447 12.379 -0.5144 -1.1441 1.3241 27345TIP3 OH238608 5.423 2.564 1.626 0.4275 0.5395 0.1050 27345TIP3 H138609 5.379 2.538 1.706 0.5862 -0.4498 -0.1260 27345TIP3 H238610 5.510 2.595 1.654 0.3155 0.6252 0.3541 27346TIP3 OH238611 8.658 0.669 1.967 0.7329 -0.1251 -0.4779 27346TIP3 H138612 8.635 0.640 1.878 0.1861 -1.5456 0.0948 27346TIP3 H238613 8.753 0.657 1.972 0.9738 1.2921 -1.3146 27347TIP3 OH238614 6.538 5.662 9.279 -0.4491 -0.4999 -0.1773 27347TIP3 H138615 6.597 5.712 9.336 -0.3766 -2.0592 1.1781 27347TIP3 H238616 6.571 5.679 9.191 0.9518 0.0487 0.4203 27348TIP3 OH238617 2.286 0.771 12.164 0.2664 -0.4166 -0.1874 27348TIP3 H138618 2.237 0.846 12.130 0.3087 -0.7616 -1.0213 27348TIP3 H238619 2.355 0.810 12.218 -1.1297 0.0681 1.3257 27349TIP3 OH238620 6.749 5.730 12.625 0.6208 0.1789 0.3514 27349TIP3 H138621 6.710 5.643 12.620 -1.1421 0.9653 -1.1365 27349TIP3 H238622 6.707 5.770 12.701 -0.6420 0.5979 -0.5277 27350TIP3 OH238623 2.291 4.418 9.211 0.2467 0.2179 0.1448 27350TIP3 H138624 2.264 4.447 9.124 0.4837 1.0610 0.3433 27350TIP3 H238625 2.212 4.427 9.264 0.4529 1.0166 0.3251 27351TIP3 OH238626 1.646 1.605 12.185 -0.1678 -0.3514 -0.0931 27351TIP3 H138627 1.565 1.648 12.157 -0.0245 0.0223 0.0613 27351TIP3 H238628 1.630 1.512 12.169 -0.5320 -0.2565 -0.3046 27352TIP3 OH238629 10.682 11.717 3.130 0.3063 0.0705 0.6474 27352TIP3 H138630 10.588 11.721 3.148 0.1069 -0.7587 -0.1308 27352TIP3 H238631 10.716 11.654 3.194 0.0519 -0.8364 -0.0902 27353TIP3 OH238632 4.921 0.447 0.204 -0.5853 -0.2993 -0.4198 27353TIP3 H138633 4.841 0.496 0.223 0.0584 -0.2392 2.6271 27353TIP3 H238634 4.990 0.495 0.251 0.8702 -1.5294 -1.2198 27354TIP3 OH238635 11.845 11.651 12.068 -0.1953 -0.1909 -0.4835 27354TIP3 H138636 11.754 11.635 12.042 0.0564 -1.2246 -0.7917 27354TIP3 H238637 11.839 11.701 12.149 -1.0349 0.2483 -0.8092 27355TIP3 OH238638 10.283 8.867 0.529 -0.5184 0.2846 0.1330 27355TIP3 H138639 10.226 8.823 0.466 1.7216 -1.4373 -0.8342 27355TIP3 H238640 10.346 8.800 0.556 0.7507 1.9410 1.5262 27356TIP3 OH238641 8.222 0.758 2.605 0.6680 -0.3159 0.5560 27356TIP3 H138642 8.212 0.849 2.632 -0.5199 -0.0592 -0.6416 27356TIP3 H238643 8.231 0.709 2.687 1.9017 0.9226 1.1871 27357TIP3 OH238644 2.243 9.732 11.495 0.1496 0.6178 0.3905 27357TIP3 H138645 2.304 9.766 11.430 -1.8408 0.8860 -1.4853 27357TIP3 H238646 2.158 9.734 11.450 -0.9122 -1.6835 2.1195 27358TIP3 OH238647 11.349 8.718 8.535 0.0989 0.3275 -0.3481 27358TIP3 H138648 11.257 8.731 8.555 -0.4783 -0.8453 -1.9852 27358TIP3 H238649 11.385 8.806 8.526 -0.8735 0.7935 0.2667 27359TIP3 OH238650 6.399 0.893 0.007 -0.1696 0.3370 -0.7613 27359TIP3 H138651 6.303 0.892 -0.000 -0.1011 -1.0774 -1.9773 27359TIP3 H238652 6.416 0.889 0.101 -1.2727 2.0480 -0.4336 27360TIP3 OH238653 3.532 10.923 11.314 -0.3078 -0.3133 -0.0841 27360TIP3 H138654 3.605 10.888 11.263 0.6906 -0.6385 1.4857 27360TIP3 H238655 3.466 10.947 11.249 -0.7948 -4.3552 -1.3317 27361TIP3 OH238656 4.528 6.904 10.459 -0.5136 0.0821 0.1693 27361TIP3 H138657 4.438 6.871 10.459 -0.9333 1.1157 -1.0942 27361TIP3 H238658 4.538 6.947 10.374 1.4046 -0.5794 -0.0003 27362TIP3 OH238659 1.627 9.732 10.520 -0.0612 -0.0123 -0.6105 27362TIP3 H138660 1.627 9.791 10.445 0.0156 0.9160 0.1012 27362TIP3 H238661 1.719 9.708 10.532 0.2714 1.7440 0.6249 27363TIP3 OH238662 6.899 0.614 3.106 -0.0309 0.6830 0.3698 27363TIP3 H138663 6.952 0.536 3.122 -0.5510 0.3636 0.5509 27363TIP3 H238664 6.951 0.686 3.142 1.3227 0.6913 -1.4920 27364TIP3 OH238665 5.405 10.803 1.005 -0.1333 -0.0381 -0.2486 27364TIP3 H138666 5.403 10.728 1.065 2.5380 -0.4329 -0.5396 27364TIP3 H238667 5.463 10.776 0.934 -0.8412 1.5321 -1.5025 27365TIP3 OH238668 11.247 8.175 10.439 0.5122 -0.7771 0.2542 27365TIP3 H138669 11.157 8.204 10.451 0.7725 0.9973 -1.5549 27365TIP3 H238670 11.291 8.196 10.521 -0.4050 -0.3266 0.6340 27366TIP3 OH238671 4.943 8.379 11.061 0.1289 -0.2963 -0.2310 27366TIP3 H138672 4.924 8.470 11.039 1.1708 0.8548 3.0773 27366TIP3 H238673 5.020 8.357 11.008 -0.2716 0.6540 -1.2385 27367TIP3 OH238674 11.678 2.280 0.246 0.2905 -0.3174 0.4462 27367TIP3 H138675 11.656 2.187 0.236 0.4045 -0.2904 -0.0693 27367TIP3 H238676 11.625 2.324 0.180 -1.8267 0.3095 2.4080 27368TIP3 OH238677 4.575 8.631 12.874 0.0252 0.3873 0.7107 27368TIP3 H138678 4.626 8.704 12.839 0.4900 0.1133 0.8086 27368TIP3 H238679 4.484 8.654 12.854 0.2050 0.7414 0.2742 27369TIP3 OH238680 6.828 11.163 0.425 -0.0011 -0.0028 0.4771 27369TIP3 H138681 6.825 11.124 0.512 -0.4052 0.7305 0.7962 27369TIP3 H238682 6.890 11.235 0.432 0.8627 -0.6597 -0.1505 27370TIP3 OH238683 2.767 5.485 2.399 0.5170 0.0837 -0.0498 27370TIP3 H138684 2.707 5.411 2.402 1.6372 -0.8470 0.5508 27370TIP3 H238685 2.712 5.562 2.411 -0.4008 -0.8319 2.1761 27371TIP3 OH238686 10.266 8.053 2.243 0.0248 -0.0852 -0.0311 27371TIP3 H138687 10.327 8.108 2.291 0.6342 0.3145 -1.2190 27371TIP3 H238688 10.318 7.978 2.216 -0.2141 -0.1324 -0.3629 27372TIP3 OH238689 6.735 0.721 10.947 -0.3443 0.6105 0.5734 27372TIP3 H138690 6.656 0.774 10.939 0.7763 2.2113 -0.3146 27372TIP3 H238691 6.803 0.773 10.905 1.0153 -1.1207 0.5454 27373TIP3 OH238692 10.552 1.458 9.494 -0.3797 0.1725 0.3918 27373TIP3 H138693 10.525 1.385 9.550 -2.5317 0.1510 -0.5698 27373TIP3 H238694 10.517 1.536 9.538 -0.5172 0.3350 -0.0033 27374TIP3 OH238695 8.325 2.017 9.988 0.1708 -0.5865 0.2361 27374TIP3 H138696 8.380 1.939 9.985 -0.6555 -1.3121 2.1699 27374TIP3 H238697 8.301 2.026 10.080 -1.2818 0.8792 -0.2324 27375TIP3 OH238698 2.352 5.750 2.380 0.2934 -0.0505 0.2782 27375TIP3 H138699 2.350 5.672 2.325 2.5817 1.3110 -2.0325 27375TIP3 H238700 2.264 5.788 2.371 -0.8913 -2.3069 1.5446 27376TIP3 OH238701 3.278 8.859 3.461 0.4814 0.1831 0.1366 27376TIP3 H138702 3.281 8.844 3.366 -0.0448 -0.9290 0.2746 27376TIP3 H238703 3.186 8.850 3.484 0.3853 1.9113 0.5622 27377TIP3 OH238704 2.891 8.427 11.671 -0.3070 0.1960 -0.2582 27377TIP3 H138705 2.843 8.421 11.753 -0.2103 1.0503 -0.1257 27377TIP3 H238706 2.891 8.521 11.650 -0.7793 -0.0621 -1.5035 27378TIP3 OH238707 5.381 6.637 12.486 0.4048 -0.3094 0.3264 27378TIP3 H138708 5.391 6.606 12.576 -1.9809 -0.6339 0.5388 27378TIP3 H238709 5.354 6.559 12.437 -3.8534 0.7944 0.5100 27379TIP3 OH238710 9.321 6.123 0.963 0.7031 -0.7489 0.1415 27379TIP3 H138711 9.387 6.065 0.926 2.2341 0.7125 0.4884 27379TIP3 H238712 9.295 6.179 0.890 0.8443 -0.4346 0.3323 27380TIP3 OH238713 0.421 5.852 2.493 -0.4260 -0.2516 -0.1042 27380TIP3 H138714 0.398 5.759 2.496 -0.9853 -0.1714 -1.5243 27380TIP3 H238715 0.496 5.860 2.553 -0.0531 -1.7026 -0.3499 27381TIP3 OH238716 3.010 8.228 2.814 -0.2060 -0.3075 0.1096 27381TIP3 H138717 2.939 8.236 2.877 -0.5803 0.0177 -0.3470 27381TIP3 H238718 3.018 8.316 2.776 0.7818 -0.2059 0.5221 27382TIP3 OH238719 3.225 5.973 9.644 -0.5257 -0.4073 0.3248 27382TIP3 H138720 3.266 6.051 9.682 1.6938 -0.9491 -0.7595 27382TIP3 H238721 3.225 5.908 9.714 -0.5671 -0.0333 0.6690 27383TIP3 OH238722 7.632 4.574 4.625 -0.1228 -0.4896 0.0650 27383TIP3 H138723 7.693 4.501 4.642 -0.3918 -0.4584 1.3211 27383TIP3 H238724 7.553 4.550 4.675 0.0534 0.9891 1.1110 27384TIP3 OH238725 3.942 0.687 10.700 0.4870 0.0646 0.0319 27384TIP3 H138726 3.997 0.626 10.750 1.2567 0.2441 -0.5707 27384TIP3 H238727 3.978 0.773 10.720 -0.8318 0.3730 1.1680 27385TIP3 OH238728 7.444 6.128 1.150 0.0470 0.2567 0.2764 27385TIP3 H138729 7.393 6.048 1.134 0.3669 0.2601 -0.8408 27385TIP3 H238730 7.532 6.096 1.170 -0.0744 0.2969 0.8818 27386TIP3 OH238731 5.625 3.584 9.056 -0.1781 -0.5414 0.5668 27386TIP3 H138732 5.654 3.669 9.089 1.4796 -0.6701 -0.4563 27386TIP3 H238733 5.605 3.600 8.964 0.8716 -1.3849 0.1708 27387TIP3 OH238734 10.111 4.522 9.654 -0.4412 -0.6033 0.5107 27387TIP3 H138735 10.151 4.532 9.741 -0.6310 -0.3944 0.5743 27387TIP3 H238736 10.112 4.428 9.638 1.2725 -0.5367 -0.0420 27388TIP3 OH238737 1.735 3.521 10.684 0.0392 0.9953 -0.4633 27388TIP3 H138738 1.653 3.487 10.647 1.1836 -0.4264 -1.8552 27388TIP3 H238739 1.768 3.581 10.616 2.4021 -1.9932 -2.2145 27389TIP3 OH238740 3.742 8.090 0.325 -0.1228 0.2150 -0.2375 27389TIP3 H138741 3.824 8.062 0.283 -0.6124 -0.8382 -0.5128 27389TIP3 H238742 3.738 8.184 0.308 0.8985 0.2383 -0.4476 27390TIP3 OH238743 9.573 3.304 9.804 0.4473 -0.1957 0.4632 27390TIP3 H138744 9.634 3.247 9.757 -1.4386 -1.1940 -0.8918 27390TIP3 H238745 9.620 3.330 9.883 2.1265 -1.9554 0.1020 27391TIP3 OH238746 2.937 3.578 9.037 0.1719 -0.5939 -0.1812 27391TIP3 H138747 2.962 3.497 8.993 -0.5195 -0.2847 -1.1761 27391TIP3 H238748 3.016 3.631 9.037 0.4558 -1.0129 -0.0968 27392TIP3 OH238749 11.656 9.435 9.975 0.6149 0.4871 -0.6020 27392TIP3 H138750 11.560 9.437 9.980 0.6484 2.4629 0.4801 27392TIP3 H238751 11.680 9.348 10.006 -0.8304 -0.1673 -1.2396 27393TIP3 OH238752 9.682 10.472 10.996 -0.6184 -0.1133 -0.7526 27393TIP3 H138753 9.749 10.403 11.002 -1.0044 -0.4633 -0.4615 27393TIP3 H238754 9.732 10.552 10.979 -0.0214 -0.1623 0.6447 27394TIP3 OH238755 8.247 9.322 0.151 -0.0164 -0.1875 0.3988 27394TIP3 H138756 8.304 9.396 0.170 -0.7672 0.5533 -0.1132 27394TIP3 H238757 8.169 9.362 0.112 -0.2252 -1.2880 -0.3656 27395TIP3 OH238758 0.513 9.369 8.556 -0.0063 -0.5531 -0.0361 27395TIP3 H138759 0.530 9.306 8.486 0.1675 -0.4918 -0.0502 27395TIP3 H238760 0.434 9.336 8.600 -0.3596 -0.3603 -0.5237 27396TIP3 OH238761 8.998 3.435 11.474 0.0434 0.4053 0.0425 27396TIP3 H138762 8.937 3.362 11.463 1.2545 -0.8307 1.0630 27396TIP3 H238763 9.067 3.399 11.530 0.0997 2.7009 1.5624 27397TIP3 OH238764 11.372 11.100 3.088 -0.2604 0.1919 -0.0873 27397TIP3 H138765 11.415 11.152 3.020 1.0831 0.0792 0.6439 27397TIP3 H238766 11.292 11.068 3.046 0.1953 0.6783 -1.3967 27398TIP3 OH238767 8.210 2.848 8.779 0.0948 -0.3381 0.2381 27398TIP3 H138768 8.147 2.777 8.792 0.9656 -0.9135 1.4673 27398TIP3 H238769 8.208 2.897 8.861 0.0459 0.6275 -0.3295 27399TIP3 OH238770 2.652 1.016 4.264 -0.1232 -0.0214 -0.3780 27399TIP3 H138771 2.706 1.088 4.231 -0.3715 0.6120 0.5655 27399TIP3 H238772 2.633 1.040 4.355 1.2869 -2.1575 0.5381 27400TIP3 OH238773 7.257 9.868 9.281 0.2945 0.2183 -0.3318 27400TIP3 H138774 7.347 9.882 9.251 0.8222 0.7181 1.3814 27400TIP3 H238775 7.228 9.954 9.311 0.1001 -0.3865 1.2992 27401TIP3 OH238776 4.405 0.818 11.824 0.1325 0.0330 0.7199 27401TIP3 H138777 4.478 0.829 11.763 -0.7865 -1.3888 -0.7145 27401TIP3 H238778 4.341 0.884 11.797 -0.1440 -0.3872 0.3394 27402TIP3 OH238779 9.057 0.339 10.618 0.0102 -0.1342 0.2809 27402TIP3 H138780 8.963 0.356 10.616 0.1619 0.6877 -1.6973 27402TIP3 H238781 9.074 0.283 10.543 1.0707 -0.5549 0.8059 27403TIP3 OH238782 9.396 0.986 9.049 0.0195 -0.2881 0.2560 27403TIP3 H138783 9.485 0.994 9.083 0.0285 -0.4192 0.2653 27403TIP3 H238784 9.348 0.939 9.117 -0.4386 1.0877 0.9063 27404TIP3 OH238785 4.797 4.289 0.355 -0.6173 0.6314 -0.1967 27404TIP3 H138786 4.800 4.268 0.448 -0.4449 -2.1433 -0.7533 27404TIP3 H238787 4.824 4.381 0.350 -0.0786 0.6737 2.4135 27405TIP3 OH238788 5.991 0.056 2.098 0.5051 -0.3577 -0.2530 27405TIP3 H138789 5.973 0.087 2.010 0.5774 -0.4869 -0.3137 27405TIP3 H238790 5.985 0.134 2.153 1.4686 -0.0845 -0.5126 27406TIP3 OH238791 6.068 0.052 1.709 0.5292 -0.2227 0.5035 27406TIP3 H138792 6.082 0.011 1.795 -1.5371 1.3717 1.6935 27406TIP3 H238793 6.007 -0.005 1.664 -1.2201 0.7185 1.5874 27407TIP3 OH238794 10.023 9.697 10.749 0.0882 0.3205 0.3673 27407TIP3 H138795 10.076 9.663 10.677 0.6017 -1.2326 1.4297 27407TIP3 H238796 9.968 9.624 10.775 2.5845 -0.5620 3.9978 27408TIP3 OH238797 11.797 4.616 9.376 -0.3285 -0.0199 -0.1710 27408TIP3 H138798 11.810 4.522 9.365 0.5367 0.2444 -1.7749 27408TIP3 H238799 11.884 4.650 9.397 -0.7814 0.3467 1.1952 27409TIP3 OH238800 6.024 1.358 3.137 -1.0561 -0.3787 0.7677 27409TIP3 H138801 6.101 1.343 3.081 -0.7634 2.5144 0.2622 27409TIP3 H238802 5.971 1.279 3.126 0.3274 -1.1000 -1.3924 27410TIP3 OH238803 2.761 4.916 12.834 0.3639 -0.0023 0.4749 27410TIP3 H138804 2.798 4.861 12.904 2.7568 -0.8612 -1.3261 27410TIP3 H238805 2.800 5.003 12.850 -0.2094 0.1653 0.9933 27411TIP3 OH238806 11.512 8.744 0.101 0.6681 0.3004 -0.2208 27411TIP3 H138807 11.556 8.663 0.074 -0.6929 -0.4592 -0.2313 27411TIP3 H238808 11.574 8.786 0.161 0.6164 -1.7229 1.3402 27412TIP3 OH238809 8.421 1.915 0.151 -0.0839 -0.3351 -0.3870 27412TIP3 H138810 8.410 1.891 0.059 0.6946 -0.6853 -0.3985 27412TIP3 H238811 8.443 2.008 0.149 -0.5166 -0.2318 -0.5184 27413TIP3 OH238812 9.612 3.724 8.529 0.6302 -0.6584 0.3014 27413TIP3 H138813 9.683 3.676 8.571 0.4942 -1.5382 -0.4507 27413TIP3 H238814 9.564 3.658 8.480 -0.3433 0.0358 0.2998 27414TIP3 OH238815 7.560 0.909 3.296 0.3091 -0.4398 0.8259 27414TIP3 H138816 7.651 0.915 3.324 0.5753 0.0198 -0.0746 27414TIP3 H238817 7.559 0.952 3.210 -0.9879 0.6064 1.3399 27415TIP3 OH238818 11.406 5.031 9.452 -0.0461 -0.0935 0.0274 27415TIP3 H138819 11.502 5.028 9.449 -0.0319 -1.1609 0.6972 27415TIP3 H238820 11.383 4.965 9.518 -1.2454 0.1183 -0.1626 27416TIP3 OH238821 8.725 7.760 11.864 -0.4359 0.4153 -0.0137 27416TIP3 H138822 8.670 7.696 11.909 0.1933 0.7224 1.2363 27416TIP3 H238823 8.805 7.712 11.844 -1.2605 -0.1539 -2.2122 27417TIP3 OH238824 6.987 0.962 11.061 -0.5082 0.0325 0.5363 27417TIP3 H138825 7.011 0.898 11.129 -0.6183 0.0877 0.6272 27417TIP3 H238826 7.048 1.034 11.075 -1.2865 0.5543 1.3275 27418TIP3 OH238827 0.956 10.580 2.731 0.0250 -0.7068 0.4507 27418TIP3 H138828 0.876 10.632 2.738 -0.2579 -1.1681 0.6785 27418TIP3 H238829 1.021 10.629 2.781 -0.8350 -1.7231 2.6736 27419TIP3 OH238830 2.489 4.698 8.872 -0.0178 0.2924 -0.0749 27419TIP3 H138831 2.415 4.714 8.814 0.1688 -2.1119 -1.0793 27419TIP3 H238832 2.564 4.738 8.826 0.2014 -1.9103 -1.7861 27420TIP3 OH238833 7.292 0.778 3.048 -0.2025 -0.6969 -0.3305 27420TIP3 H138834 7.363 0.816 3.100 -0.1469 0.2936 -1.1138 27420TIP3 H238835 7.213 0.822 3.079 -0.5149 -1.7922 0.5358 27421TIP3 OH238836 10.924 0.792 4.698 -0.2438 0.2388 0.5774 27421TIP3 H138837 10.907 0.826 4.786 -0.7618 -0.5071 0.7792 27421TIP3 H238838 10.851 0.731 4.682 0.4537 -0.4860 0.0978 27422TIP3 OH238839 0.315 10.621 8.314 -0.0614 0.0272 0.3919 27422TIP3 H138840 0.404 10.650 8.337 0.0349 -0.4770 0.6641 27422TIP3 H238841 0.271 10.701 8.284 0.6738 0.1791 -0.3427 27423TIP3 OH238842 11.326 3.630 10.079 -0.0891 0.2885 0.6529 27423TIP3 H138843 11.277 3.556 10.041 -0.2825 0.1546 1.1555 27423TIP3 H238844 11.302 3.704 10.024 1.4796 -0.3358 -0.9769 27424TIP3 OH238845 7.965 6.419 10.962 0.4103 0.2260 -0.4586 27424TIP3 H138846 7.935 6.377 10.881 -0.2996 -1.0740 0.4379 27424TIP3 H238847 7.937 6.510 10.953 -2.5463 -0.5528 -0.3789 27425TIP3 OH238848 4.329 1.840 1.690 0.3306 0.7676 -0.1766 27425TIP3 H138849 4.305 1.783 1.617 0.7074 1.2944 -0.7315 27425TIP3 H238850 4.247 1.859 1.734 0.1393 0.1942 -0.2801 27426TIP3 OH238851 8.726 3.251 10.080 0.0086 -0.4790 -0.1159 27426TIP3 H138852 8.724 3.185 10.150 -0.2184 0.4103 0.7460 27426TIP3 H238853 8.804 3.229 10.029 0.2696 -1.0568 0.5125 27427TIP3 OH238854 1.917 3.751 11.622 0.5741 0.5007 0.0720 27427TIP3 H138855 1.941 3.668 11.664 2.7504 1.1137 0.1794 27427TIP3 H238856 1.854 3.791 11.682 -2.3055 -1.9651 -1.0400 27428TIP3 OH238857 3.491 3.570 11.453 -0.1901 -0.3397 0.5301 27428TIP3 H138858 3.433 3.646 11.464 -1.9801 -1.8181 2.0006 27428TIP3 H238859 3.508 3.566 11.359 -2.7409 0.0071 -0.0047 27429TIP3 OH238860 2.039 8.181 1.267 -0.0713 -0.4551 0.0225 27429TIP3 H138861 2.125 8.160 1.305 0.2178 0.9059 0.1526 27429TIP3 H238862 2.050 8.268 1.229 -1.5411 -0.0565 0.4731 27430TIP3 OH238863 11.631 7.934 4.331 0.1390 -0.1613 0.1779 27430TIP3 H138864 11.538 7.939 4.308 0.2998 -0.5321 -0.5746 27430TIP3 H238865 11.657 8.025 4.343 0.0034 0.0470 -0.9819 27431TIP3 OH238866 5.607 2.492 8.722 -0.3556 -0.4673 0.7255 27431TIP3 H138867 5.589 2.583 8.698 0.7371 -0.2383 0.7071 27431TIP3 H238868 5.598 2.490 8.818 -0.5122 -0.3733 0.7127 27432TIP3 OH238869 1.910 7.610 9.422 0.3481 0.0121 0.9610 27432TIP3 H138870 1.849 7.579 9.489 0.3706 0.2395 1.0867 27432TIP3 H238871 1.888 7.702 9.411 -0.7374 -0.3814 -0.4941 27433TIP3 OH238872 7.709 7.690 3.318 -0.2451 0.3122 -0.2825 27433TIP3 H138873 7.766 7.664 3.391 -0.4202 0.2196 -0.1765 27433TIP3 H238874 7.759 7.755 3.270 0.9788 -1.5244 -1.6213 27434TIP3 OH238875 10.801 10.543 8.945 -0.6250 -0.1449 -0.0040 27434TIP3 H138876 10.861 10.509 8.879 -0.1584 2.8808 -1.3170 27434TIP3 H238877 10.855 10.556 9.023 -0.4391 -0.7863 -0.0218 27435TIP3 OH238878 2.008 5.460 1.255 -0.3226 -0.2327 -0.6196 27435TIP3 H138879 1.993 5.527 1.188 -1.2037 -0.1158 -0.3212 27435TIP3 H238880 2.103 5.461 1.269 -0.0750 -0.4917 -2.0988 27436TIP3 OH238881 5.839 6.495 3.438 0.3815 0.2087 0.3095 27436TIP3 H138882 5.929 6.522 3.416 1.0603 -0.1873 2.3676 27436TIP3 H238883 5.830 6.409 3.399 2.3362 -1.4470 3.1395 27437TIP3 OH238884 4.905 8.147 4.240 -0.2623 -0.2616 -0.0124 27437TIP3 H138885 4.933 8.111 4.325 -2.3321 -1.8171 0.0702 27437TIP3 H238886 4.822 8.189 4.258 -1.4811 -1.8999 -1.4929 27438TIP3 OH238887 6.267 3.106 9.103 0.5899 -0.2195 0.3190 27438TIP3 H138888 6.279 3.025 9.152 1.1729 0.0098 0.5650 27438TIP3 H238889 6.203 3.083 9.035 -1.1631 -0.2129 1.8951 27439TIP3 OH238890 1.715 6.876 2.434 0.4166 0.1837 -0.0393 27439TIP3 H138891 1.727 6.831 2.351 0.5881 -1.7721 0.9729 27439TIP3 H238892 1.801 6.871 2.477 0.6990 2.3471 -0.2516 27440TIP3 OH238893 8.630 8.047 9.738 0.6803 0.3377 -0.1525 27440TIP3 H138894 8.674 8.091 9.811 1.2987 1.3011 -1.0670 27440TIP3 H238895 8.680 7.967 9.724 0.8370 0.3758 0.1785 27441TIP3 OH238896 0.625 0.798 1.966 0.3492 -0.2092 -0.0816 27441TIP3 H138897 0.576 0.716 1.959 1.0830 -0.6135 -0.6280 27441TIP3 H238898 0.694 0.780 2.030 -1.0219 0.7905 1.7616 27442TIP3 OH238899 9.191 10.814 0.799 -0.1447 0.5472 0.1654 27442TIP3 H138900 9.173 10.879 0.730 0.1780 0.7243 0.2435 27442TIP3 H238901 9.259 10.759 0.762 -0.9808 -0.2568 -0.2173 27443TIP3 OH238902 10.004 1.319 11.916 -0.0250 -0.9370 -0.2777 27443TIP3 H138903 9.991 1.242 11.972 -0.9781 -0.8743 -0.3989 27443TIP3 H238904 10.075 1.367 11.957 -0.2950 -1.2158 0.5270 27444TIP3 OH238905 1.806 1.683 9.522 -0.2410 -0.5107 0.5103 27444TIP3 H138906 1.817 1.659 9.430 1.8032 -0.9121 0.8122 27444TIP3 H238907 1.865 1.624 9.569 0.1968 0.9764 1.8901 27445TIP3 OH238908 1.028 8.629 3.782 -0.6699 -0.0750 -0.1177 27445TIP3 H138909 0.978 8.704 3.751 -0.0357 0.8489 0.9796 27445TIP3 H238910 1.063 8.588 3.703 3.6380 4.0544 -0.8612 27446TIP3 OH238911 3.335 0.324 1.631 0.4189 0.4696 0.1249 27446TIP3 H138912 3.413 0.295 1.680 0.6340 -0.1127 -0.5542 27446TIP3 H238913 3.267 0.262 1.655 0.6362 -0.0676 -0.6291 27447TIP3 OH238914 3.143 11.783 0.350 0.1574 -0.3268 0.4194 27447TIP3 H138915 3.116 11.857 0.296 1.3427 0.6206 1.0755 27447TIP3 H238916 3.070 11.768 0.409 -1.3302 -1.6243 -1.6217 27448TIP3 OH238917 1.733 11.571 11.606 -0.2136 -0.1207 0.6344 27448TIP3 H138918 1.801 11.505 11.593 0.6052 1.0293 -1.4807 27448TIP3 H238919 1.651 11.524 11.592 0.3309 -0.8098 -0.4405 27449TIP3 OH238920 10.060 9.809 8.710 0.6588 -0.4605 0.1430 27449TIP3 H138921 10.060 9.716 8.730 -0.7484 -0.8210 -1.3473 27449TIP3 H238922 10.108 9.816 8.627 -0.1188 -0.0011 -0.2786 27450TIP3 OH238923 2.564 6.886 11.147 -0.5695 0.8595 0.1549 27450TIP3 H138924 2.620 6.903 11.222 -0.5012 -0.5567 0.4488 27450TIP3 H238925 2.537 6.795 11.157 -2.2362 1.2431 -0.4363 27451TIP3 OH238926 2.668 3.335 1.605 -0.0885 0.8626 -0.4535 27451TIP3 H138927 2.753 3.290 1.599 -0.3429 0.3526 -0.3260 27451TIP3 H238928 2.658 3.379 1.521 1.3684 2.8860 0.3591 27452TIP3 OH238929 0.607 3.559 2.105 0.0664 0.5919 0.1547 27452TIP3 H138930 0.645 3.547 2.018 -2.4917 -0.4496 -0.9356 27452TIP3 H238931 0.619 3.474 2.147 -0.7364 0.3433 -0.0962 27453TIP3 OH238932 8.918 2.152 4.843 -0.5168 -0.3162 -0.1678 27453TIP3 H138933 9.002 2.197 4.849 -0.0303 -1.1853 -0.2662 27453TIP3 H238934 8.857 2.219 4.812 0.3990 0.0369 -1.3059 27454TIP3 OH238935 1.214 7.410 9.614 -0.4068 -0.0824 -0.0884 27454TIP3 H138936 1.132 7.377 9.651 0.5190 0.1989 2.3783 27454TIP3 H238937 1.192 7.497 9.582 -1.3765 -0.5656 -0.8234 27455TIP3 OH238938 9.887 4.554 11.834 0.2751 -0.0478 0.7138 27455TIP3 H138939 9.951 4.567 11.904 2.2543 0.9731 -1.1506 27455TIP3 H238940 9.857 4.642 11.811 -1.3131 -0.4607 1.0766 27456TIP3 OH238941 11.156 2.974 2.626 -0.0406 -0.4330 -0.2579 27456TIP3 H138942 11.167 2.893 2.576 0.6064 -0.9478 0.6741 27456TIP3 H238943 11.063 2.994 2.620 -0.2014 -1.2268 -0.5547 27457TIP3 OH238944 4.015 10.291 10.785 -0.4134 0.3073 -0.1457 27457TIP3 H138945 4.043 10.270 10.874 -1.2348 -0.7524 -0.1045 27457TIP3 H238946 3.924 10.260 10.781 -1.1626 2.3968 -0.6718 27458TIP3 OH238947 2.425 6.385 1.319 -0.5187 0.0500 0.1107 27458TIP3 H138948 2.452 6.299 1.354 0.5615 0.3836 0.1534 27458TIP3 H238949 2.422 6.371 1.224 3.3257 0.8085 -0.3068 27459TIP3 OH238950 7.345 6.811 8.632 -0.2001 -0.3789 0.7128 27459TIP3 H138951 7.281 6.755 8.588 0.6822 -2.3031 1.7578 27459TIP3 H238952 7.320 6.807 8.725 0.7744 -0.2561 0.9867 27460TIP3 OH238953 2.227 10.568 4.754 -0.1632 -0.2830 -0.1456 27460TIP3 H138954 2.152 10.534 4.705 -1.2236 -1.5844 2.2106 27460TIP3 H238955 2.258 10.493 4.805 4.4098 -0.5165 -2.7610 27461TIP3 OH238956 0.795 9.160 11.097 0.0625 0.4182 -0.3104 27461TIP3 H138957 0.784 9.066 11.082 0.5618 0.1869 0.6840 27461TIP3 H238958 0.795 9.169 11.192 -2.3126 1.7266 -0.3523 27462TIP3 OH238959 5.701 11.688 9.794 -0.0564 0.0543 0.0489 27462TIP3 H138960 5.787 11.669 9.830 0.8396 2.8788 -0.3943 27462TIP3 H238961 5.662 11.751 9.855 -1.3249 -0.2790 -0.3832 27463TIP3 OH238962 4.060 0.719 2.053 0.1285 -0.1662 0.2409 27463TIP3 H138963 3.972 0.682 2.054 -0.1397 0.4265 -0.3903 27463TIP3 H238964 4.052 0.800 2.104 -0.9129 2.4445 -3.6465 27464TIP3 OH238965 7.073 7.093 8.547 -0.6848 0.4717 -0.0548 27464TIP3 H138966 7.119 7.020 8.507 -1.2003 0.2379 -0.2352 27464TIP3 H238967 7.130 7.168 8.535 1.0028 -0.3199 2.2487 27465TIP3 OH238968 3.102 10.311 0.382 0.2867 -0.4448 0.1286 27465TIP3 H138969 3.028 10.330 0.440 0.4287 -1.6558 0.7264 27465TIP3 H238970 3.092 10.374 0.311 -0.2260 0.6865 1.1552 27466TIP3 OH238971 7.942 11.809 2.271 0.4991 -1.0764 -0.0225 27466TIP3 H138972 7.892 11.850 2.201 -1.5598 -0.9640 1.4327 27466TIP3 H238973 7.970 11.725 2.233 1.1324 -0.2086 -1.5938 27467TIP3 OH238974 3.871 8.966 11.764 -0.4881 1.3932 0.1273 27467TIP3 H138975 3.829 8.936 11.845 1.1023 -0.5542 0.3260 27467TIP3 H238976 3.798 8.982 11.703 -1.6195 0.9247 1.3151 27468TIP3 OH238977 8.940 0.696 11.653 -0.1727 0.8967 0.3249 27468TIP3 H138978 8.985 0.706 11.737 -0.6564 -0.5018 0.7658 27468TIP3 H238979 8.889 0.777 11.644 -1.4170 0.3870 2.1877 27469TIP3 OH238980 10.214 3.336 2.295 -0.0275 -0.1621 0.4452 27469TIP3 H138981 10.265 3.384 2.360 -0.8424 1.4968 -0.0671 27469TIP3 H238982 10.193 3.402 2.228 -0.4975 -1.4531 -0.7293 27470TIP3 OH238983 7.524 7.816 2.638 0.4329 -0.4651 -0.2110 27470TIP3 H138984 7.572 7.835 2.558 1.6164 0.5204 0.6960 27470TIP3 H238985 7.436 7.793 2.608 0.4583 1.1672 -1.7420 27471TIP3 OH238986 10.556 4.788 10.827 -0.2877 0.5751 -0.4290 27471TIP3 H138987 10.585 4.709 10.782 0.3054 0.5967 -0.0884 27471TIP3 H238988 10.634 4.822 10.869 -0.5559 1.2987 -0.4996 27472TIP3 OH238989 0.006 2.199 8.462 -0.4760 -0.0401 0.0239 27472TIP3 H138990 -0.065 2.135 8.477 -0.8761 0.4029 0.0413 27472TIP3 H238991 0.061 2.158 8.395 0.6743 -1.5163 1.7752 27473TIP3 OH238992 7.505 11.775 0.192 -0.3215 -0.0897 -0.4224 27473TIP3 H138993 7.565 11.707 0.222 0.5270 1.1205 0.7314 27473TIP3 H238994 7.556 11.856 0.197 -1.4068 0.6851 -1.4425 27474TIP3 OH238995 10.742 5.032 2.644 0.0288 -0.0246 -0.0091 27474TIP3 H138996 10.650 5.011 2.659 0.0808 0.2349 0.6928 27474TIP3 H238997 10.790 4.982 2.710 0.3368 0.4254 0.1093 27475TIP3 OH238998 11.648 1.376 3.520 -0.0668 -0.4923 0.1479 27475TIP3 H138999 11.579 1.441 3.530 0.1425 -0.3286 0.5735 27475TIP3 H239000 11.679 1.388 3.430 0.9300 0.9934 0.6376 27476TIP3 OH239001 9.742 2.942 4.423 -0.6849 0.4252 -0.5008 27476TIP3 H139002 9.725 2.922 4.515 -5.0661 1.6332 -0.8170 27476TIP3 H239003 9.687 2.880 4.375 2.2237 -0.8348 -2.4982 27477TIP3 OH239004 7.681 9.262 11.356 0.2097 -0.6752 0.2952 27477TIP3 H139005 7.721 9.348 11.365 0.1404 -0.4786 -1.1109 27477TIP3 H239006 7.597 9.270 11.401 -0.8142 0.7118 -1.7386 27478TIP3 OH239007 7.643 8.410 0.157 0.2783 0.4729 0.6162 27478TIP3 H139008 7.668 8.363 0.077 -0.5300 -1.0510 1.2262 27478TIP3 H239009 7.723 8.409 0.210 0.3811 0.1309 0.4609 27479TIP3 OH239010 0.957 2.552 12.810 0.7649 0.9028 0.7364 27479TIP3 H139011 0.947 2.477 12.868 1.4255 0.8215 0.7602 27479TIP3 H239012 1.033 2.599 12.845 0.8701 1.1186 0.2305 27480TIP3 OH239013 8.569 10.293 1.476 0.2557 0.2441 -0.1489 27480TIP3 H139014 8.584 10.336 1.392 0.2388 -1.0383 -0.8308 27480TIP3 H239015 8.474 10.279 1.479 0.1693 0.9247 0.4087 27481TIP3 OH239016 10.413 0.559 12.352 -0.4599 0.1286 0.0819 27481TIP3 H139017 10.374 0.533 12.269 0.3709 0.1479 -0.3200 27481TIP3 H239018 10.372 0.643 12.372 0.8205 1.1746 -1.3793 27482TIP3 OH239019 6.402 11.643 1.254 0.0209 0.5117 -0.6152 27482TIP3 H139020 6.462 11.715 1.274 1.7533 -0.5896 -1.5647 27482TIP3 H239021 6.417 11.624 1.162 -0.3558 -1.0677 -0.3830 27483TIP3 OH239022 9.188 0.521 1.950 -0.1075 -0.0159 -0.4468 27483TIP3 H139023 9.261 0.474 1.990 -1.5619 -2.0775 -0.0219 27483TIP3 H239024 9.190 0.497 1.858 -1.1398 -1.4363 -0.1419 27484TIP3 OH239025 8.735 0.374 11.723 -0.0099 -0.0541 0.2919 27484TIP3 H139026 8.687 0.421 11.792 -2.6201 0.6285 -1.8235 27484TIP3 H239027 8.670 0.358 11.655 2.0623 -2.1584 -1.3569 27485TIP3 OH239028 6.729 0.626 11.412 -0.4019 -0.4830 0.2747 27485TIP3 H139029 6.642 0.586 11.413 0.5334 -2.7497 2.3864 27485TIP3 H239030 6.769 0.591 11.332 -1.2302 0.2249 -0.4797 27486TIP3 OH239031 8.048 9.427 0.931 -1.0702 0.2939 -0.1696 27486TIP3 H139032 8.139 9.399 0.945 -0.9763 -0.3726 -1.8617 27486TIP3 H239033 8.011 9.359 0.874 -2.5142 0.7844 0.1482 27487TIP3 OH239034 8.411 5.142 11.778 -0.6661 -0.1682 0.3675 27487TIP3 H139035 8.401 5.233 11.808 -1.9057 -0.8598 2.2424 27487TIP3 H239036 8.326 5.120 11.740 -1.0424 -1.0868 1.6542 27488TIP3 OH239037 2.718 6.404 1.193 -0.0648 0.5960 -0.1817 27488TIP3 H139038 2.647 6.431 1.251 -0.1398 0.3134 -0.1353 27488TIP3 H239039 2.675 6.343 1.131 0.6706 -1.9530 1.6448 27489TIP3 OH239040 0.862 1.572 11.309 0.1759 0.1085 -0.2076 27489TIP3 H139041 0.829 1.661 11.303 0.1953 0.1962 0.7435 27489TIP3 H239042 0.890 1.563 11.400 1.5933 -0.3715 -0.6657 27490TIP3 OH239043 11.799 9.703 0.911 -0.0793 -0.4996 -0.2326 27490TIP3 H139044 11.889 9.708 0.879 -0.6735 1.1201 -1.8076 27490TIP3 H239045 11.796 9.620 0.958 1.9169 -1.1750 -1.1402 27491TIP3 OH239046 2.954 5.393 0.551 -0.4984 -0.0962 -0.2790 27491TIP3 H139047 2.862 5.420 0.546 -1.5071 -2.2913 3.1971 27491TIP3 H239048 2.998 5.467 0.592 -1.6627 -0.6058 2.0191 27492TIP3 OH239049 8.790 10.563 10.004 0.4623 -0.1543 0.4913 27492TIP3 H139050 8.779 10.492 10.066 -1.1606 1.5594 2.3135 27492TIP3 H239051 8.701 10.582 9.973 1.0633 -0.0142 -1.3016 27493TIP3 OH239052 2.082 2.229 11.319 -0.4301 -0.3569 0.6939 27493TIP3 H139053 2.162 2.229 11.267 -0.1070 -1.4969 1.1472 27493TIP3 H239054 2.045 2.316 11.306 1.3946 0.5643 1.2426 27494TIP3 OH239055 7.996 1.172 10.174 0.1468 0.6092 0.3065 27494TIP3 H139056 7.951 1.124 10.105 -1.0258 3.8043 -1.3473 27494TIP3 H239057 7.926 1.212 10.226 1.0483 1.0271 1.2419 27495TIP3 OH239058 11.591 5.732 4.124 0.8372 0.0450 0.0444 27495TIP3 H139059 11.501 5.759 4.109 0.5378 -2.1873 -3.4756 27495TIP3 H239060 11.587 5.675 4.200 -0.8828 -0.4823 -0.3871 27496TIP3 OH239061 8.716 1.856 2.484 -0.1197 -0.0308 -0.0185 27496TIP3 H139062 8.697 1.789 2.549 -1.8191 -0.5475 -0.9707 27496TIP3 H239063 8.645 1.919 2.494 0.5118 0.7389 -0.2833 27497TIP3 OH239064 1.481 9.327 12.035 -0.1205 0.6466 -0.1019 27497TIP3 H139065 1.406 9.313 12.093 0.2966 1.6673 0.7144 27497TIP3 H239066 1.478 9.421 12.014 1.1703 0.7952 0.3043 27498TIP3 OH239067 7.233 1.746 10.125 -0.3548 -0.2962 0.3827 27498TIP3 H139068 7.169 1.750 10.054 -0.2163 1.4180 0.3247 27498TIP3 H239069 7.317 1.732 10.082 -0.4530 -0.7337 0.3288 27499TIP3 OH239070 2.174 10.886 3.579 -0.1226 -0.4814 -0.3070 27499TIP3 H139071 2.172 10.894 3.484 0.8282 0.4203 -0.2683 27499TIP3 H239072 2.266 10.874 3.600 -0.1210 0.8132 0.5862 27500TIP3 OH239073 8.888 3.601 11.991 -0.4194 0.2916 -0.2255 27500TIP3 H139074 8.971 3.608 12.039 -0.6300 1.8874 -0.0350 27500TIP3 H239075 8.911 3.616 11.900 -0.6115 1.9796 -0.0374 27501TIP3 OH239076 3.409 5.524 2.553 -0.0919 -0.3552 -0.1793 27501TIP3 H139077 3.402 5.462 2.625 -1.7724 1.0270 0.9270 27501TIP3 H239078 3.336 5.584 2.566 1.1941 1.6030 -1.4401 27502TIP3 OH239079 3.486 5.456 4.403 0.3892 -0.4001 0.1297 27502TIP3 H139080 3.458 5.431 4.492 -0.7042 -1.8968 -0.5962 27502TIP3 H239081 3.580 5.468 4.410 0.5474 -1.9383 1.1958 27503TIP3 OH239082 6.582 1.555 12.821 -0.0957 0.4823 -0.1052 27503TIP3 H139083 6.638 1.561 12.899 3.6310 -0.8168 -2.4339 27503TIP3 H239084 6.594 1.640 12.777 -0.6338 0.4884 -0.2480 27504TIP3 OH239085 11.482 5.855 9.712 0.5451 -0.3281 0.1729 27504TIP3 H139086 11.461 5.947 9.699 -0.9871 -0.6277 0.3756 27504TIP3 H239087 11.479 5.842 9.807 0.6373 -0.6164 0.1382 27505TIP3 OH239088 4.067 4.214 4.473 -0.5569 0.5548 -0.3443 27505TIP3 H139089 3.980 4.175 4.477 -1.1257 1.5503 -2.0287 27505TIP3 H239090 4.126 4.140 4.461 -1.3722 0.0107 -1.0857 27506TIP3 OH239091 0.637 0.836 12.586 0.7334 -0.3003 0.1778 27506TIP3 H139092 0.627 0.836 12.490 -1.1998 -0.9785 0.3427 27506TIP3 H239093 0.616 0.747 12.612 -1.0288 0.4263 1.4067 27507TIP3 OH239094 7.150 9.433 0.796 0.6423 -0.1563 0.1367 27507TIP3 H139095 7.234 9.426 0.843 1.2060 1.7499 -0.5036 27507TIP3 H239096 7.136 9.527 0.787 0.2156 -0.4221 -2.9016 27508TIP3 OH239097 11.508 0.976 1.266 0.1626 0.6126 -0.4296 27508TIP3 H139098 11.595 0.971 1.224 -0.3025 0.7592 -1.4442 27508TIP3 H239099 11.453 0.918 1.213 -0.5543 1.1482 -0.2807 27509TIP3 OH239100 0.051 8.268 0.217 0.0802 -0.0262 0.3838 27509TIP3 H139101 0.048 8.187 0.268 -1.0578 0.6225 1.3818 27509TIP3 H239102 0.081 8.335 0.279 1.0472 0.3348 -0.4387 27510TIP3 OH239103 5.101 10.593 10.391 0.1444 0.2414 -0.2504 27510TIP3 H139104 5.085 10.671 10.445 0.7812 2.2491 -2.7767 27510TIP3 H239105 5.171 10.546 10.436 -0.7465 0.6923 1.7066 27511TIP3 OH239106 4.137 7.663 12.841 0.2255 -0.2666 -0.5531 27511TIP3 H139107 4.140 7.759 12.838 -1.6815 -0.0760 1.2727 27511TIP3 H239108 4.186 7.639 12.919 -0.6937 -0.6303 -0.0693 27512TIP3 OH239109 2.077 2.034 9.248 -0.0752 -0.0040 -0.0348 27512TIP3 H139110 2.172 2.029 9.244 -0.0820 0.3392 -0.7103 27512TIP3 H239111 2.056 2.010 9.338 0.6154 -0.5170 -0.0043 27513TIP3 OH239112 1.254 5.985 3.290 -0.4611 0.2886 0.9001 27513TIP3 H139113 1.322 5.935 3.336 -0.2627 -0.2396 0.0466 27513TIP3 H239114 1.250 5.945 3.203 -2.3702 -0.1563 1.1590 27514TIP3 OH239115 10.169 5.320 10.965 0.2318 -0.2685 0.0072 27514TIP3 H139116 10.100 5.356 11.019 0.2215 -0.3094 0.0216 27514TIP3 H239117 10.245 5.314 11.024 0.3629 0.1564 -0.1179 27515TIP3 OH239118 5.729 2.149 8.863 0.2412 -0.0623 0.4706 27515TIP3 H139119 5.734 2.069 8.915 -1.8722 -0.9878 -0.6174 27515TIP3 H239120 5.820 2.179 8.855 1.0131 -2.0418 1.3778 27516TIP3 OH239121 8.919 4.184 10.360 0.1216 0.0257 -1.2578 27516TIP3 H139122 8.968 4.232 10.426 -1.7456 0.7811 -0.3404 27516TIP3 H239123 8.964 4.100 10.352 0.0327 -0.3609 1.5010 27517TIP3 OH239124 6.615 4.452 9.317 -0.5248 -0.4519 -0.6454 27517TIP3 H139125 6.520 4.447 9.317 -0.6413 1.1701 -0.5115 27517TIP3 H239126 6.635 4.542 9.289 0.9803 -0.9430 -1.2588 27518TIP3 OH239127 8.116 10.964 4.459 -0.3618 -0.4503 0.5551 27518TIP3 H139128 8.140 10.932 4.546 -1.4356 -0.1016 0.9856 27518TIP3 H239129 8.025 10.937 4.447 -0.1427 -0.7680 -0.5961 27519TIP3 OH239130 0.914 4.461 1.033 -0.3460 -0.4005 0.1748 27519TIP3 H139131 0.830 4.440 0.993 -0.0139 -0.6970 -0.3711 27519TIP3 H239132 0.955 4.376 1.052 0.6177 -0.2965 -1.2451 27520TIP3 OH239133 4.942 8.555 9.256 0.6838 -0.0601 0.9275 27520TIP3 H139134 4.886 8.535 9.181 0.5279 1.6330 0.5505 27520TIP3 H239135 4.944 8.474 9.307 -3.5828 0.2355 1.9332 27521TIP3 OH239136 11.576 7.406 11.362 -0.1376 -0.4338 0.3652 27521TIP3 H139137 11.578 7.501 11.349 -2.1509 -0.4341 -0.3392 27521TIP3 H239138 11.559 7.371 11.274 -1.5967 -1.2696 0.9401 27522TIP3 OH239139 9.964 5.097 10.931 -0.0248 0.2391 -0.3058 27522TIP3 H139140 9.985 5.004 10.929 0.6234 0.3852 -0.6789 27522TIP3 H239141 10.049 5.141 10.923 0.2352 0.8898 3.8450 27523TIP3 OH239142 3.532 10.856 9.137 0.4179 -0.1382 -0.4569 27523TIP3 H139143 3.506 10.768 9.110 1.7030 -0.3755 -1.0214 27523TIP3 H239144 3.592 10.842 9.210 0.3285 0.2924 -0.2991 27524TIP3 OH239145 6.679 10.425 11.643 0.6947 0.2792 0.3767 27524TIP3 H139146 6.678 10.329 11.645 -0.9565 0.2701 0.5734 27524TIP3 H239147 6.686 10.451 11.734 -1.4005 0.2932 0.5842 27525TIP3 OH239148 3.851 3.701 11.969 0.4200 -0.3317 0.3361 27525TIP3 H139149 3.785 3.635 11.993 0.2856 -0.3162 0.0150 27525TIP3 H239150 3.805 3.784 11.976 0.6075 -0.2659 0.8022 27526TIP3 OH239151 8.745 9.250 11.294 0.5052 0.9372 -0.7989 27526TIP3 H139152 8.663 9.245 11.245 0.5784 2.6265 -1.1234 27526TIP3 H239153 8.783 9.163 11.283 -0.3507 0.6982 -2.2111 27527TIP3 OH239154 10.802 2.709 10.210 0.1666 -0.9986 0.3860 27527TIP3 H139155 10.834 2.619 10.203 0.9637 -0.6981 0.0650 27527TIP3 H239156 10.775 2.732 10.121 -1.1581 -1.3069 0.6821 27528TIP3 OH239157 3.662 8.780 8.312 -0.2927 0.0298 0.1071 27528TIP3 H139158 3.618 8.816 8.389 1.5252 -1.6545 2.0659 27528TIP3 H239159 3.608 8.706 8.285 -1.3974 1.1428 -0.8454 27529TIP3 OH239160 10.752 8.532 3.636 -0.5165 0.2872 0.0792 27529TIP3 H139161 10.744 8.464 3.569 1.9221 -0.6463 0.6429 27529TIP3 H239162 10.846 8.548 3.643 -0.6734 0.4605 3.1417 27530TIP3 OH239163 0.513 4.259 10.075 -0.1414 -0.7160 -0.0532 27530TIP3 H139164 0.582 4.231 10.136 -0.2755 0.9815 0.9575 27530TIP3 H239165 0.558 4.268 9.991 0.1223 -2.7757 -0.1908 27531TIP3 OH239166 4.519 3.138 9.252 -0.0956 -0.1213 -0.2340 27531TIP3 H139167 4.445 3.123 9.194 -0.6108 0.4970 0.2470 27531TIP3 H239168 4.548 3.227 9.230 -1.2246 0.7083 1.4379 27532TIP3 OH239169 9.131 3.629 10.056 -0.2300 0.0376 0.2106 27532TIP3 H139170 9.183 3.568 10.004 -1.6214 -1.5798 0.6467 27532TIP3 H239171 9.190 3.656 10.127 0.5152 -0.5432 -0.1691 27533TIP3 OH239172 5.825 4.239 1.811 -0.3480 -0.3479 -0.2175 27533TIP3 H139173 5.766 4.163 1.806 -1.3748 0.4875 -1.3399 27533TIP3 H239174 5.766 4.314 1.824 0.4779 0.4930 -1.2402 27534TIP3 OH239175 6.893 11.198 10.207 -0.3537 -0.3069 -0.5392 27534TIP3 H139176 6.894 11.116 10.257 -2.6027 0.5880 1.1402 27534TIP3 H239177 6.801 11.210 10.183 -0.1965 1.9827 -0.2277 27535TIP3 OH239178 1.816 8.014 2.040 0.0559 -0.0840 0.1631 27535TIP3 H139179 1.776 7.967 2.113 -0.3543 -0.6309 -0.4128 27535TIP3 H239180 1.888 7.958 2.011 0.8515 0.5878 0.7659 27536TIP3 OH239181 5.290 5.085 2.735 -0.1807 -0.1393 0.0159 27536TIP3 H139182 5.272 5.075 2.829 -1.7732 -1.7151 -0.4071 27536TIP3 H239183 5.207 5.066 2.692 0.8726 -0.9446 -1.7830 27537TIP3 OH239184 2.069 2.002 2.782 -0.5924 -0.2858 -0.1552 27537TIP3 H139185 2.098 2.066 2.717 0.4241 -0.2197 0.3349 27537TIP3 H239186 1.986 2.036 2.814 0.5244 1.5368 1.0265 27538TIP3 OH239187 4.734 11.850 9.383 -0.3393 -0.0549 -0.3874 27538TIP3 H139188 4.652 11.803 9.372 -0.2613 -1.1744 2.8038 27538TIP3 H239189 4.798 11.781 9.403 1.5089 0.7684 -2.9459 27539TIP3 OH239190 3.551 4.782 10.522 0.1424 -0.5702 -0.5140 27539TIP3 H139191 3.615 4.830 10.471 -0.2339 -1.3741 -1.7904 27539TIP3 H239192 3.602 4.719 10.574 0.5521 0.4974 0.4126 27540TIP3 OH239193 2.255 4.270 3.992 -0.1478 0.2412 0.0471 27540TIP3 H139194 2.261 4.311 4.078 -1.2716 -2.5469 1.6186 27540TIP3 H239195 2.329 4.305 3.942 1.6896 0.5440 2.7938 27541TIP3 OH239196 3.281 7.232 2.224 0.6371 -0.2234 -0.3549 27541TIP3 H139197 3.305 7.150 2.182 -1.1073 0.3347 -2.5863 27541TIP3 H239198 3.365 7.276 2.239 1.5553 -2.1056 0.3389 27542TIP3 OH239199 4.782 2.357 3.571 -0.0528 0.0941 -0.6461 27542TIP3 H139200 4.757 2.449 3.563 -0.9086 -0.0036 0.6740 27542TIP3 H239201 4.724 2.311 3.510 0.0697 0.3834 -0.9804 27543TIP3 OH239202 4.065 1.184 2.740 0.2150 0.3959 -0.3102 27543TIP3 H139203 4.073 1.239 2.818 -0.0130 -0.3564 0.2502 27543TIP3 H239204 4.147 1.135 2.736 0.2082 0.4010 -0.5218 27544TIP3 OH239205 0.660 0.679 1.592 -0.2320 -0.0825 -0.0161 27544TIP3 H139206 0.700 0.766 1.591 -0.8715 0.2166 -1.1861 27544TIP3 H239207 0.577 0.691 1.637 -1.2835 0.3957 -1.9779 27545TIP3 OH239208 1.792 4.522 8.479 0.0632 0.0529 0.0845 27545TIP3 H139209 1.850 4.596 8.464 -1.0299 0.9477 0.1420 27545TIP3 H239210 1.840 4.466 8.541 0.3629 1.3732 1.0906 27546TIP3 OH239211 11.493 2.006 9.084 0.6285 -0.0326 0.7361 27546TIP3 H139212 11.476 2.059 9.162 -0.1794 0.7200 0.0609 27546TIP3 H239213 11.444 1.926 9.098 0.3533 0.1690 0.9319 27547TIP3 OH239214 7.826 0.444 12.102 0.0303 0.0483 -0.1734 27547TIP3 H139215 7.737 0.437 12.136 -0.5284 2.0231 -1.0428 27547TIP3 H239216 7.829 0.383 12.028 -0.5927 -0.0367 -0.1283 27548TIP3 OH239217 5.392 9.298 12.492 -0.4175 -0.8424 -0.2409 27548TIP3 H139218 5.383 9.260 12.580 -1.1978 -0.8395 -0.3116 27548TIP3 H239219 5.443 9.378 12.505 -0.2185 -1.0299 0.1529 27549TIP3 OH239220 8.085 0.965 12.711 0.4371 -0.0176 0.0200 27549TIP3 H139221 8.007 0.911 12.694 1.0295 -0.7524 -0.4453 27549TIP3 H239222 8.134 0.915 12.777 0.4367 0.5186 0.4263 27550TIP3 OH239223 4.199 10.401 4.075 -0.3116 -0.1827 0.1941 27550TIP3 H139224 4.152 10.350 4.141 -1.1913 -0.4499 -0.6120 27550TIP3 H239225 4.290 10.373 4.082 -0.2482 0.3487 1.8025 27551TIP3 OH239226 9.360 7.287 3.496 0.4556 0.3026 -0.3356 27551TIP3 H139227 9.273 7.249 3.508 0.9469 -0.6500 0.4083 27551TIP3 H239228 9.362 7.362 3.555 0.9519 -1.1201 1.5463 27552TIP3 OH239229 10.316 3.799 4.747 0.2785 -0.5603 0.2036 27552TIP3 H139230 10.271 3.831 4.825 1.1872 0.6857 0.2383 27552TIP3 H239231 10.316 3.704 4.757 -2.2327 -0.6364 0.2518 27553TIP3 OH239232 1.755 9.250 12.582 0.2101 -0.6722 0.4370 27553TIP3 H139233 1.789 9.327 12.628 -0.8545 -0.8081 1.5013 27553TIP3 H239234 1.802 9.249 12.499 2.9440 -1.0000 1.8990 27554TIP3 OH239235 10.786 1.719 5.175 0.5670 -0.2746 0.8800 27554TIP3 H139236 10.745 1.760 5.251 0.5207 0.7398 0.3227 27554TIP3 H239237 10.735 1.751 5.100 1.4092 -0.2388 0.3140 27555TIP3 OH239238 4.429 2.595 8.928 0.1420 -0.4628 0.1135 27555TIP3 H139239 4.395 2.507 8.911 0.3950 -0.4118 -0.6762 27555TIP3 H239240 4.515 2.596 8.886 -0.6204 0.7625 -1.5342 27556TIP3 OH239241 0.765 3.185 1.407 0.1595 0.1915 -0.1407 27556TIP3 H139242 0.799 3.181 1.496 0.8588 0.9036 -0.3634 27556TIP3 H239243 0.672 3.164 1.416 0.1158 0.7178 0.8274 27557TIP3 OH239244 6.032 4.716 2.804 -0.4662 -0.1366 0.2990 27557TIP3 H139245 5.945 4.754 2.821 0.1750 0.7574 1.8606 27557TIP3 H239246 6.061 4.757 2.723 -0.4829 1.5675 1.0889 27558TIP3 OH239247 2.031 0.357 8.255 0.5079 -0.2035 0.3665 27558TIP3 H139248 2.125 0.363 8.276 0.7020 -0.0092 -0.5198 27558TIP3 H239249 1.990 0.422 8.313 1.1087 0.7819 -0.2846 27559TIP3 OH239250 4.968 7.851 9.471 -0.1304 0.2933 0.4871 27559TIP3 H139251 4.906 7.822 9.538 -0.7871 -0.4400 -0.4210 27559TIP3 H239252 4.978 7.776 9.412 1.5782 0.4098 0.5581 27560TIP3 OH239253 10.472 7.105 8.307 0.1224 0.3721 0.1950 27560TIP3 H139254 10.566 7.123 8.306 0.7890 -2.2665 -3.0202 27560TIP3 H239255 10.442 7.139 8.391 3.9980 1.0049 1.5414 27561TIP3 OH239256 2.946 0.559 2.862 0.1585 0.0370 0.2167 27561TIP3 H139257 2.895 0.519 2.933 -0.6444 -1.0565 -0.9352 27561TIP3 H239258 2.961 0.649 2.891 -3.3060 0.7515 0.2203 27562TIP3 OH239259 9.803 6.053 3.086 -1.2012 -1.0957 -0.1537 27562TIP3 H139260 9.779 5.963 3.063 -1.2931 -0.8099 -1.2113 27562TIP3 H239261 9.739 6.108 3.042 0.3085 -0.4020 -1.6166 27563TIP3 OH239262 2.124 5.918 11.603 -0.3150 0.1817 0.2759 27563TIP3 H139263 2.035 5.890 11.585 0.4162 -1.7889 -0.5601 27563TIP3 H239264 2.146 5.977 11.530 0.5856 -3.0589 -2.3164 27564TIP3 OH239265 11.813 11.469 10.348 -0.4836 -0.1436 0.1767 27564TIP3 H139266 11.780 11.450 10.260 2.4204 -0.1358 -1.0127 27564TIP3 H239267 11.876 11.399 10.365 -0.7519 0.0452 2.1385 27565TIP3 OH239268 11.008 0.052 10.378 0.0654 -0.2513 0.3797 27565TIP3 H139269 11.082 -0.005 10.359 1.6448 1.9927 -0.6854 27565TIP3 H239270 10.932 -0.006 10.378 1.8279 -2.7671 2.1540 27566TIP3 OH239271 6.798 3.939 10.995 0.3492 -0.0365 -0.0490 27566TIP3 H139272 6.773 3.876 11.062 0.1099 1.4748 1.3366 27566TIP3 H239273 6.891 3.954 11.010 0.7516 -1.0977 -1.3031 27567TIP3 OH239274 2.972 11.649 11.568 -0.2070 -0.1605 0.1302 27567TIP3 H139275 2.938 11.728 11.608 -1.3374 -0.1726 -0.7466 27567TIP3 H239276 2.942 11.653 11.477 1.2601 -0.7111 -0.4189 27568TIP3 OH239277 1.279 8.215 12.316 0.0701 -0.1906 -0.2684 27568TIP3 H139278 1.187 8.186 12.310 -0.2198 -0.1861 2.5499 27568TIP3 H239279 1.285 8.290 12.257 -1.3824 -0.9615 -1.4627 27569TIP3 OH239280 8.971 5.575 0.038 -0.0323 0.4365 0.0503 27569TIP3 H139281 9.060 5.574 0.004 -0.6028 1.1096 -1.5632 27569TIP3 H239282 8.939 5.664 0.019 -1.6544 -0.3357 -1.0963 27570TIP3 OH239283 6.540 11.817 10.148 -0.3968 0.0989 0.1739 27570TIP3 H139284 6.479 11.871 10.197 -0.6020 -0.9842 1.1295 27570TIP3 H239285 6.485 11.755 10.100 -0.1482 0.5334 -0.6961 27571TIP3 OH239286 5.738 2.043 12.920 -0.4995 0.0888 -0.6503 27571TIP3 H139287 5.793 2.068 12.845 0.6521 -0.0874 0.1009 27571TIP3 H239288 5.675 1.981 12.885 -1.0316 1.2415 -1.7970 27572TIP3 OH239289 1.739 9.747 0.430 -0.3001 -0.1211 0.5616 27572TIP3 H139290 1.830 9.722 0.414 -0.7129 -1.7522 0.5470 27572TIP3 H239291 1.693 9.725 0.349 -1.1537 -1.8812 1.4479 27573TIP3 OH239292 3.051 10.464 10.736 -0.6479 0.3139 -0.6780 27573TIP3 H139293 3.085 10.512 10.812 -0.0059 -2.9673 1.3213 27573TIP3 H239294 3.088 10.509 10.660 2.3526 1.1922 1.1383 27574TIP3 OH239295 8.099 10.667 2.412 -0.1226 -0.1807 -0.4168 27574TIP3 H139296 8.179 10.667 2.463 -0.7139 -1.5510 0.5856 27574TIP3 H239297 8.062 10.755 2.423 -0.7563 -0.7115 2.4248 27575TIP3 OH239298 10.006 6.101 12.240 0.1651 0.0255 0.5293 27575TIP3 H139299 10.052 6.054 12.170 -1.0079 -0.7026 0.2213 27575TIP3 H239300 9.914 6.101 12.213 0.1013 2.6178 0.4815 27576TIP3 OH239301 9.461 6.739 3.279 -0.3283 0.5748 0.4342 27576TIP3 H139302 9.388 6.686 3.311 -0.3213 1.0128 1.2129 27576TIP3 H239303 9.419 6.816 3.242 -0.4347 -0.6125 -2.0971 27577TIP3 OH239304 3.367 6.604 3.442 -0.0028 0.1310 0.2220 27577TIP3 H139305 3.411 6.682 3.408 0.1877 0.7921 1.8709 27577TIP3 H239306 3.275 6.616 3.418 -0.0395 1.0788 0.7639 27578TIP3 OH239307 0.569 10.628 2.407 -0.6481 0.4559 -0.0273 27578TIP3 H139308 0.571 10.534 2.389 -0.6277 0.8878 -2.6333 27578TIP3 H239309 0.479 10.645 2.433 -0.7718 -0.2139 0.0018 27579TIP3 OH239310 7.725 8.085 10.614 -0.5571 -0.4988 -0.6493 27579TIP3 H139311 7.818 8.107 10.604 -0.6121 0.1237 0.0853 27579TIP3 H239312 7.702 8.119 10.700 -1.5033 -0.5343 -0.8792 27580TIP3 OH239313 2.650 10.561 2.187 1.0571 0.3709 0.0888 27580TIP3 H139314 2.618 10.472 2.175 0.0186 0.9597 -1.8884 27580TIP3 H239315 2.626 10.607 2.106 1.2698 2.5308 1.1702 27581TIP3 OH239316 5.012 1.227 8.673 -0.3677 0.3810 -0.6847 27581TIP3 H139317 4.927 1.261 8.644 -2.1184 -1.4176 1.9230 27581TIP3 H239318 5.049 1.297 8.726 -0.5178 0.8964 -1.2421 27582TIP3 OH239319 9.858 5.583 12.750 -0.0818 -0.1893 0.3168 27582TIP3 H139320 9.808 5.660 12.721 1.4783 1.4940 1.7667 27582TIP3 H239321 9.858 5.590 12.846 0.0900 -2.0488 0.4788 27583TIP3 OH239322 0.905 4.392 12.101 0.7368 -0.1027 -0.3576 27583TIP3 H139323 0.903 4.297 12.089 0.5764 0.0914 -2.0712 27583TIP3 H239324 0.814 4.420 12.087 1.2004 0.5460 -2.3912 27584TIP3 OH239325 7.487 3.055 9.120 -0.1512 0.3552 0.2965 27584TIP3 H139326 7.492 3.009 9.036 -0.8445 0.4064 0.2248 27584TIP3 H239327 7.522 2.992 9.184 -0.4370 -0.0092 0.0968 27585TIP3 OH239328 3.719 7.752 8.414 0.3876 0.6173 -0.4006 27585TIP3 H139329 3.739 7.816 8.346 -0.9727 0.4256 -1.0163 27585TIP3 H239330 3.640 7.708 8.383 -0.1882 0.4237 1.2375 27586TIP3 OH239331 7.831 6.936 12.761 -0.3600 0.2355 0.3386 27586TIP3 H139332 7.820 7.023 12.799 -1.3911 0.7548 -1.0533 27586TIP3 H239333 7.852 6.880 12.836 -0.0474 1.5975 1.3170 27587TIP3 OH239334 9.344 11.745 1.367 -0.0255 0.0642 -0.4137 27587TIP3 H139335 9.384 11.671 1.322 -1.5300 -0.8440 -0.3044 27587TIP3 H239336 9.415 11.781 1.420 0.8301 -1.0848 -0.7345 27588TIP3 OH239337 4.556 10.943 8.725 -0.3522 0.3360 -0.3328 27588TIP3 H139338 4.465 10.965 8.705 0.1902 1.0050 -2.2095 27588TIP3 H239339 4.591 10.908 8.644 0.2989 -2.7664 1.1344 27589TIP3 OH239340 7.353 5.658 4.222 0.6295 -0.1315 0.1898 27589TIP3 H139341 7.401 5.680 4.142 -1.1761 0.5058 -0.7540 27589TIP3 H239342 7.312 5.739 4.250 -2.4915 -1.1999 -0.8575 27590TIP3 OH239343 5.722 4.623 9.596 -0.4682 -0.1603 0.0076 27590TIP3 H139344 5.798 4.670 9.561 -1.1222 0.0122 -1.2585 27590TIP3 H239345 5.697 4.673 9.674 -0.0207 0.5029 -0.2607 27591TIP3 OH239346 3.726 0.843 9.435 -0.0703 -0.0861 0.4467 27591TIP3 H139347 3.786 0.828 9.508 0.9335 -3.5615 -0.8956 27591TIP3 H239348 3.652 0.785 9.453 -1.2092 1.1900 0.0750 27592TIP3 OH239349 10.353 3.843 12.953 0.0142 -0.9161 0.4252 27592TIP3 H139350 10.435 3.795 12.945 0.4865 -0.0802 0.1452 27592TIP3 H239351 10.304 3.820 12.874 1.4946 1.3663 -1.2778 27593TIP3 OH239352 4.698 4.490 10.641 -0.0205 -0.4173 -0.3188 27593TIP3 H139353 4.604 4.502 10.630 -0.0508 -0.3019 0.0538 27593TIP3 H239354 4.721 4.419 10.580 -0.5843 -1.3899 0.5687 27594TIP3 OH239355 0.246 5.698 10.222 -0.2273 -0.3836 0.1977 27594TIP3 H139356 0.318 5.639 10.202 0.1784 0.4528 -0.9365 27594TIP3 H239357 0.288 5.772 10.266 -0.6783 -0.7377 1.2671 27595TIP3 OH239358 4.849 11.839 12.417 -0.1950 0.4565 -0.4712 27595TIP3 H139359 4.920 11.781 12.444 -0.2174 1.0614 0.9642 27595TIP3 H239360 4.793 11.847 12.493 -0.6196 1.7284 -0.8845 27596TIP3 OH239361 1.136 3.910 11.848 0.4429 -0.0280 -0.5973 27596TIP3 H139362 1.051 3.868 11.863 1.0144 -0.9377 0.2494 27596TIP3 H239363 1.140 3.923 11.754 0.0553 -1.5071 -0.8471 27597TIP3 OH239364 7.640 11.841 9.844 0.3092 0.2766 0.5692 27597TIP3 H139365 7.694 11.886 9.908 -0.1306 -0.2074 1.2932 27597TIP3 H239366 7.683 11.858 9.760 2.4526 -1.3089 1.2710 27598TIP3 OH239367 5.485 9.032 1.349 0.1844 0.0558 -0.5944 27598TIP3 H139368 5.568 8.996 1.318 0.6174 1.0571 -0.6423 27598TIP3 H239369 5.450 9.079 1.273 0.3173 0.9075 -0.1343 27599TIP3 OH239370 7.359 5.638 3.760 -0.4067 -0.2573 -0.3316 27599TIP3 H139371 7.295 5.614 3.694 -0.0086 1.8999 -1.6027 27599TIP3 H239372 7.441 5.600 3.730 -0.1217 1.1265 -1.4282 27600TIP3 OH239373 5.360 11.701 11.340 0.1857 -0.1651 0.4689 27600TIP3 H139374 5.319 11.668 11.419 -1.1254 0.2630 -0.0111 27600TIP3 H239375 5.350 11.630 11.276 -2.2733 0.9023 -0.4424 27601TIP3 OH239376 2.188 10.913 1.513 -0.0222 -0.4459 0.1575 27601TIP3 H139377 2.127 10.925 1.440 2.4256 0.2453 -1.9082 27601TIP3 H239378 2.173 10.988 1.570 -2.2436 -1.1968 0.6778 27602TIP3 OH239379 0.977 6.563 1.098 0.2098 0.0125 0.2074 27602TIP3 H139380 0.895 6.608 1.080 0.3954 -0.0917 -0.9780 27602TIP3 H239381 1.034 6.631 1.135 -0.6006 -0.0700 1.6667 27603TIP3 OH239382 1.961 8.782 3.678 -0.0397 -0.1961 -0.0273 27603TIP3 H139383 2.048 8.762 3.711 0.7770 1.8569 -0.7232 27603TIP3 H239384 1.906 8.786 3.756 1.1729 1.4513 0.8261 27604TIP3 OH239385 2.218 8.391 0.441 -0.0855 -0.2205 -0.0802 27604TIP3 H139386 2.194 8.323 0.504 -0.9763 -2.6138 -2.8030 27604TIP3 H239387 2.153 8.459 0.454 -0.6768 -0.9670 1.0963 27605TIP3 OH239388 1.157 10.593 3.473 -0.3103 0.1506 0.4963 27605TIP3 H139389 1.169 10.638 3.556 -0.2535 1.5042 -0.2264 27605TIP3 H239390 1.209 10.643 3.410 -1.4484 -0.0264 -0.6289 27606TIP3 OH239391 10.901 9.910 0.067 -0.6639 -0.3670 -0.1590 27606TIP3 H139392 10.982 9.880 0.107 -0.2130 0.4227 -0.4540 27606TIP3 H239393 10.925 9.993 0.024 -0.5491 -2.1583 -3.9770 27607TIP3 OH239394 4.986 3.059 10.058 0.1867 0.1081 -0.1979 27607TIP3 H139395 4.943 3.037 10.141 0.9368 -0.3642 0.0774 27607TIP3 H239396 4.958 3.149 10.039 -1.5864 -0.4718 -0.4650 27608TIP3 OH239397 9.272 1.623 2.108 -0.5370 -0.5565 0.5106 27608TIP3 H139398 9.248 1.712 2.134 1.7423 0.6404 -1.1488 27608TIP3 H239399 9.301 1.581 2.189 0.5084 0.9941 0.9876 27609TIP3 OH239400 4.356 4.610 9.177 0.3334 -0.4201 0.1979 27609TIP3 H139401 4.425 4.630 9.113 -0.2369 -0.2855 -0.3841 27609TIP3 H239402 4.347 4.514 9.173 -0.7111 -0.2949 -1.0109 27610TIP3 OH239403 11.486 4.998 8.921 -0.7105 0.0417 -0.0803 27610TIP3 H139404 11.576 5.027 8.938 0.3085 -1.9360 -1.6567 27610TIP3 H239405 11.443 5.001 9.007 1.0897 0.2304 0.8610 27611TIP3 OH239406 6.283 7.868 4.268 0.1913 0.4530 -0.2591 27611TIP3 H139407 6.334 7.846 4.189 0.3986 0.6302 -0.1771 27611TIP3 H239408 6.205 7.911 4.234 0.8648 1.6908 -0.3354 27612TIP3 OH239409 9.193 3.080 11.555 -0.0189 -0.4368 -0.6077 27612TIP3 H139410 9.175 3.002 11.608 3.3805 0.1626 1.7587 27612TIP3 H239411 9.186 3.153 11.617 1.5602 0.5724 -1.5409 27613TIP3 OH239412 7.178 6.072 0.399 -0.2237 -0.1417 0.3514 27613TIP3 H139413 7.088 6.044 0.415 -0.5913 0.4630 -0.5372 27613TIP3 H239414 7.203 6.028 0.317 -0.5179 1.3971 -0.6074 27614TIP3 OH239415 10.473 8.137 4.983 -0.3954 0.0761 0.3212 27614TIP3 H139416 10.431 8.148 5.068 -2.6506 0.0026 -0.7102 27614TIP3 H239417 10.450 8.216 4.934 -0.9660 -0.8097 -0.9107 27615TIP3 OH239418 2.362 1.508 3.609 0.5532 0.2689 -0.2483 27615TIP3 H139419 2.369 1.415 3.587 0.9343 0.4183 -0.7764 27615TIP3 H239420 2.300 1.511 3.682 -1.9169 -0.1105 -2.1769 27616TIP3 OH239421 1.211 7.429 0.348 0.1492 0.2158 -0.0675 27616TIP3 H139422 1.256 7.514 0.347 -1.2526 0.9909 0.3268 27616TIP3 H239423 1.278 7.366 0.322 1.5550 1.2878 0.8115 27617TIP3 OH239424 3.902 11.417 8.548 0.3087 -0.0544 0.8761 27617TIP3 H139425 3.813 11.384 8.560 -0.1812 0.5158 -0.9092 27617TIP3 H239426 3.937 11.366 8.475 1.0063 0.5466 0.7797 27618TIP3 OH239427 11.855 6.133 3.725 -0.1583 -0.2434 -0.2035 27618TIP3 H139428 11.930 6.117 3.782 -1.0818 -1.0694 0.8096 27618TIP3 H239429 11.779 6.130 3.783 -1.1476 -1.3002 -1.4963 27619TIP3 OH239430 1.750 2.485 0.235 0.0895 0.4655 -0.4078 27619TIP3 H139431 1.750 2.483 0.330 0.6369 0.4411 -0.4058 27619TIP3 H239432 1.666 2.524 0.211 -0.6809 -0.8524 0.0484 27620TIP3 OH239433 8.826 7.615 2.576 0.1163 -0.4527 0.1139 27620TIP3 H139434 8.895 7.661 2.529 -0.3079 -2.2832 -2.5361 27620TIP3 H239435 8.869 7.539 2.615 0.1501 0.1597 1.3226 27621TIP3 OH239436 4.901 8.633 1.041 0.5627 0.4957 -0.2248 27621TIP3 H139437 4.856 8.550 1.022 0.2706 0.2097 1.5607 27621TIP3 H239438 4.944 8.618 1.125 1.4593 1.7949 -0.4345 27622TIP3 OH239439 5.359 4.431 1.372 0.1702 0.4757 0.3894 27622TIP3 H139440 5.421 4.378 1.421 0.0600 0.3912 0.4389 27622TIP3 H239441 5.396 4.519 1.372 0.8115 0.2145 -0.4786 27623TIP3 OH239442 10.452 6.060 10.599 0.2113 -0.0814 0.0716 27623TIP3 H139443 10.471 6.108 10.518 3.4651 -2.2632 -0.6723 27623TIP3 H239444 10.475 6.121 10.669 -2.2527 1.6928 -0.5379 27624TIP3 OH239445 11.282 8.330 3.473 0.1652 0.4106 0.3416 27624TIP3 H139446 11.310 8.368 3.556 -0.3706 0.7626 0.3697 27624TIP3 H239447 11.333 8.250 3.465 -1.5061 -0.9943 2.2611 27625TIP3 OH239448 7.673 3.898 9.878 -0.7977 0.3853 -0.7005 27625TIP3 H139449 7.678 3.970 9.941 0.1029 0.4358 -0.8210 27625TIP3 H239450 7.695 3.820 9.929 1.9627 0.6533 -1.3061 27626TIP3 OH239451 7.734 6.222 2.695 0.2326 -0.3143 -0.2420 27626TIP3 H139452 7.784 6.290 2.649 1.3286 -0.0942 1.1836 27626TIP3 H239453 7.796 6.186 2.759 -1.5039 0.1970 1.8695 27627TIP3 OH239454 10.328 5.026 11.223 -0.3155 -0.0619 0.3230 27627TIP3 H139455 10.407 4.981 11.194 -0.0639 0.6970 -0.1719 27627TIP3 H239456 10.344 5.118 11.206 -1.0290 0.1747 0.8717 27628TIP3 OH239457 7.011 2.689 10.589 0.0567 0.1334 0.3297 27628TIP3 H139458 7.046 2.645 10.512 -0.0009 -1.7251 1.3205 27628TIP3 H239459 7.064 2.657 10.662 -1.7189 -0.3999 1.4531 27629TIP3 OH239460 7.427 10.395 3.172 0.4791 0.0908 -0.3480 27629TIP3 H139461 7.419 10.423 3.081 -0.1055 2.6633 0.4065 27629TIP3 H239462 7.516 10.421 3.198 1.0154 -1.5481 -0.4144 27630TIP3 OH239463 7.503 4.996 3.239 -0.0343 -0.4431 -0.4172 27630TIP3 H139464 7.513 5.014 3.332 1.9069 0.4411 -0.7387 27630TIP3 H239465 7.472 4.906 3.235 -0.3058 -0.4403 1.0858 27631TIP3 OH239466 4.025 1.934 3.079 -0.7357 0.5091 -0.1725 27631TIP3 H139467 3.957 1.876 3.112 0.1646 -0.4563 0.0452 27631TIP3 H239468 3.985 1.978 3.004 -1.9273 0.7435 0.5859 27632TIP3 OH239469 11.796 2.874 9.351 -0.1596 0.4774 0.1561 27632TIP3 H139470 11.824 2.784 9.365 1.1064 1.0097 1.3242 27632TIP3 H239471 11.704 2.875 9.379 -0.1590 -0.4161 0.2307 27633TIP3 OH239472 8.241 0.497 1.502 -0.2087 -0.3730 -0.0935 27633TIP3 H139473 8.212 0.434 1.569 -0.6599 -0.9590 -0.8318 27633TIP3 H239474 8.280 0.443 1.434 -0.2466 0.1843 -0.5600 27634TIP3 OH239475 1.590 9.552 9.338 -0.6935 -0.2222 0.0042 27634TIP3 H139476 1.677 9.565 9.300 -0.3499 0.0094 0.8456 27634TIP3 H239477 1.580 9.626 9.398 -0.7579 -1.1665 1.1895 27635TIP3 OH239478 6.049 4.053 11.504 0.3162 -0.1479 -0.0767 27635TIP3 H139479 6.058 4.138 11.547 0.8117 -0.0382 -0.3943 27635TIP3 H239480 6.044 4.073 11.411 -1.1795 -0.3534 -0.0686 27636TIP3 OH239481 8.811 0.357 1.910 -0.4661 0.1597 0.2666 27636TIP3 H139482 8.718 0.337 1.923 -0.7241 -0.6196 -2.1817 27636TIP3 H239483 8.856 0.298 1.971 -1.5436 -0.5923 0.3789 27637TIP3 OH239484 11.192 1.399 12.962 -0.0303 -0.5463 -0.0861 27637TIP3 H139485 11.285 1.411 12.979 0.3523 0.2761 -2.4174 27637TIP3 H239486 11.179 1.432 12.873 -2.1086 -2.7226 -0.6988 27638TIP3 OH239487 9.089 10.857 11.920 -0.8292 -0.0552 0.8006 27638TIP3 H139488 9.044 10.786 11.965 -0.4089 -1.3858 -0.7876 27638TIP3 H239489 9.182 10.835 11.927 -0.7312 -0.0667 -0.2985 27639TIP3 OH239490 7.535 5.436 11.949 -0.1278 -0.1846 0.3783 27639TIP3 H139491 7.512 5.344 11.957 -0.1788 -0.3928 -1.5598 27639TIP3 H239492 7.459 5.483 11.982 -0.9996 -0.8676 -0.5920 27640TIP3 OH239493 7.314 1.219 2.941 0.4474 -0.3821 -0.1766 27640TIP3 H139494 7.294 1.161 3.015 -2.3687 -0.1590 -0.6412 27640TIP3 H239495 7.340 1.302 2.982 -2.6258 0.2652 0.7365 27641TIP3 OH239496 4.866 9.769 3.028 -0.1177 0.3994 -0.9687 27641TIP3 H139497 4.920 9.829 3.079 0.9930 -1.2222 -0.1462 27641TIP3 H239498 4.806 9.731 3.091 -0.1203 -0.0987 -1.2607 27642TIP3 OH239499 11.319 1.635 1.907 -0.2569 -0.1260 -0.0143 27642TIP3 H139500 11.290 1.544 1.915 0.1279 -0.1579 1.1689 27642TIP3 H239501 11.254 1.675 1.850 -0.9633 -0.9180 0.2006 27643TIP3 OH239502 2.359 5.879 0.519 -0.0070 -0.0207 0.3137 27643TIP3 H139503 2.334 5.941 0.587 1.0916 0.2873 0.4446 27643TIP3 H239504 2.276 5.854 0.478 -0.8106 -0.9810 2.3882 27644TIP3 OH239505 9.107 0.732 10.673 -0.7459 -0.2982 0.1626 27644TIP3 H139506 9.196 0.740 10.710 -1.0182 1.3978 0.5351 27644TIP3 H239507 9.116 0.669 10.602 0.4924 -1.1183 1.0035 27645TIP3 OH239508 0.329 4.756 11.796 0.1176 0.2168 0.1300 27645TIP3 H139509 0.363 4.829 11.847 -0.3614 -0.3751 1.3402 27645TIP3 H239510 0.237 4.778 11.780 0.1479 0.1884 -0.0898 27646TIP3 OH239511 0.056 2.624 0.307 0.3423 -0.0275 -0.0940 27646TIP3 H139512 0.090 2.604 0.394 -0.5322 -1.2166 0.0008 27646TIP3 H239513 0.040 2.538 0.267 2.1129 0.4563 -2.0127 27647TIP3 OH239514 4.644 5.579 8.956 -0.1392 -0.2198 0.1566 27647TIP3 H139515 4.720 5.576 8.899 -0.4862 -2.6043 -0.2735 27647TIP3 H239516 4.590 5.505 8.929 -1.8880 0.4888 1.4640 27648TIP3 OH239517 8.728 3.826 4.095 0.0799 -0.6208 0.2373 27648TIP3 H139518 8.791 3.766 4.054 3.5113 1.6054 1.7715 27648TIP3 H239519 8.763 3.914 4.076 -3.8810 0.9744 -0.6604 27649TIP3 OH239520 6.282 4.509 1.145 0.1594 -0.5130 0.3691 27649TIP3 H139521 6.277 4.429 1.094 -0.8628 0.7026 -1.5526 27649TIP3 H239522 6.191 4.538 1.154 0.2999 -0.5890 2.8253 27650TIP3 OH239523 8.417 4.623 0.697 -0.2150 -0.2965 0.5113 27650TIP3 H139524 8.428 4.541 0.745 0.8862 0.8102 2.2532 27650TIP3 H239525 8.467 4.612 0.617 0.5906 -1.0512 1.1098 27651TIP3 OH239526 11.259 2.792 4.079 0.1839 0.7139 0.6496 27651TIP3 H139527 11.271 2.840 4.161 -1.0784 2.2820 -0.0404 27651TIP3 H239528 11.347 2.787 4.042 0.5181 1.4785 1.2935 27652TIP3 OH239529 2.309 1.513 4.371 0.2354 -0.2980 -0.3102 27652TIP3 H139530 2.384 1.550 4.418 0.8534 1.2949 -2.4039 27652TIP3 H239531 2.314 1.420 4.389 1.3947 0.0369 1.4063 27653TIP3 OH239532 7.643 10.096 1.409 0.0852 0.2632 0.0411 27653TIP3 H139533 7.706 10.087 1.481 0.7136 -1.7029 -0.6742 27653TIP3 H239534 7.670 10.175 1.363 1.4227 0.0332 0.3629 27654TIP3 OH239535 2.581 9.604 3.548 -0.3063 -0.4551 -0.1720 27654TIP3 H139536 2.603 9.562 3.465 -0.1406 -1.3528 0.3192 27654TIP3 H239537 2.640 9.680 3.553 -0.3225 -0.3922 -0.8655 27655TIP3 OH239538 2.747 7.577 8.883 0.5031 -0.4299 -0.0033 27655TIP3 H139539 2.674 7.639 8.881 0.5906 -0.3442 -0.8806 27655TIP3 H239540 2.788 7.585 8.797 1.7058 -0.2953 0.5654 27656TIP3 OH239541 0.434 3.333 11.616 -0.4014 0.4517 0.3259 27656TIP3 H139542 0.460 3.266 11.554 -1.1841 -0.0577 0.5442 27656TIP3 H239543 0.494 3.321 11.690 1.2470 1.7399 -0.7157 27657TIP3 OH239544 1.133 4.062 3.757 -0.0181 -0.7009 -0.0086 27657TIP3 H139545 1.047 4.071 3.800 -0.1171 -1.1995 -0.0956 27657TIP3 H239546 1.156 3.970 3.769 -0.0008 -0.8269 -0.9410 27658TIP3 OH239547 3.621 11.545 3.614 0.2113 0.1176 -0.0546 27658TIP3 H139548 3.566 11.623 3.616 0.2665 0.2157 -1.6850 27658TIP3 H239549 3.561 11.474 3.639 -0.8559 0.1406 -2.3436 27659TIP3 OH239550 10.909 10.631 8.236 -0.4181 -0.1305 -0.0556 27659TIP3 H139551 10.999 10.662 8.244 -0.9981 1.4866 0.6066 27659TIP3 H239552 10.862 10.678 8.304 -1.4513 -2.2881 0.8031 27660TIP3 OH239553 10.545 6.059 0.604 0.2340 0.1294 -0.6598 27660TIP3 H139554 10.542 6.124 0.674 -0.1350 -0.9825 0.4128 27660TIP3 H239555 10.510 5.979 0.645 1.8068 -1.0698 -1.5534 27661TIP3 OH239556 6.265 0.947 9.525 -0.0428 -0.0249 -0.1029 27661TIP3 H139557 6.240 0.867 9.571 0.7762 0.1232 0.6419 27661TIP3 H239558 6.292 0.917 9.438 -0.7920 -0.4145 -0.2105 27662TIP3 OH239559 3.497 0.431 4.202 0.2843 0.4204 -0.3234 27662TIP3 H139560 3.579 0.479 4.217 -0.6740 1.8765 0.6086 27662TIP3 H239561 3.476 0.447 4.110 0.2569 1.3838 -0.1604 27663TIP3 OH239562 10.411 11.729 9.836 -0.3121 0.1959 -0.3991 27663TIP3 H139563 10.350 11.678 9.890 -0.7059 -0.3375 -1.3289 27663TIP3 H239564 10.433 11.671 9.763 1.1326 0.4756 -0.2099 27664TIP3 OH239565 8.048 6.277 11.457 -0.1894 -0.3614 0.3496 27664TIP3 H139566 7.963 6.275 11.500 -0.6546 -0.2688 -0.5555 27664TIP3 H239567 8.106 6.322 11.519 -0.3938 -1.8348 1.6738 27665TIP3 OH239568 3.860 3.787 4.059 0.1958 0.4852 0.0636 27665TIP3 H139569 3.789 3.723 4.064 -0.8356 1.4909 -1.1018 27665TIP3 H239570 3.850 3.840 4.137 0.0093 0.2846 0.1778 27666TIP3 OH239571 5.363 3.490 12.181 0.1212 -0.7535 -0.9252 27666TIP3 H139572 5.385 3.542 12.103 -0.1371 0.0766 -0.4581 27666TIP3 H239573 5.330 3.554 12.244 2.0211 -1.1411 0.5428 27667TIP3 OH239574 7.832 10.286 10.910 0.3020 -0.6593 -0.8837 27667TIP3 H139575 7.820 10.201 10.952 0.5776 -1.6244 -2.6937 27667TIP3 H239576 7.835 10.348 10.983 -0.7348 -2.0829 0.4376 27668TIP3 OH239577 8.044 10.906 1.759 -0.2227 -0.0860 0.3452 27668TIP3 H139578 8.116 10.849 1.784 2.0200 1.1223 -2.6778 27668TIP3 H239579 8.007 10.865 1.681 -0.5645 1.0110 -0.0976 27669TIP3 OH239580 6.627 5.992 1.384 0.3191 -0.2099 0.2717 27669TIP3 H139581 6.543 6.036 1.397 1.3062 1.9823 -0.2895 27669TIP3 H239582 6.676 6.008 1.464 -0.1549 -2.5332 1.1120 27670TIP3 OH239583 3.506 2.770 2.151 0.2572 0.3013 -0.2759 27670TIP3 H139584 3.526 2.680 2.178 0.1076 -0.4452 -2.4394 27670TIP3 H239585 3.448 2.803 2.219 1.6479 -0.6350 1.4347 27671TIP3 OH239586 10.867 10.439 3.802 0.1486 0.0890 0.0567 27671TIP3 H139587 10.939 10.375 3.806 -1.1422 -1.5272 -0.8124 27671TIP3 H239588 10.894 10.500 3.733 0.9123 -0.1798 0.1000 27672TIP3 OH239589 4.116 7.868 3.094 0.2512 -0.2358 0.1474 27672TIP3 H139590 4.148 7.780 3.114 -0.7728 -0.6526 0.0435 27672TIP3 H239591 4.116 7.913 3.178 0.0728 -0.5781 0.3341 27673TIP3 OH239592 3.380 2.729 3.898 -0.6943 0.0351 -0.1591 27673TIP3 H139593 3.286 2.743 3.905 -1.1216 -1.0722 -2.4821 27673TIP3 H239594 3.408 2.789 3.829 0.1966 -0.0522 0.1130 27674TIP3 OH239595 5.676 0.449 2.285 -0.3507 -0.0753 0.7520 27674TIP3 H139596 5.596 0.448 2.338 0.2616 0.2432 1.6930 27674TIP3 H239597 5.722 0.369 2.309 -0.6214 -0.5199 -0.1725 27675TIP3 OH239598 2.975 7.349 1.584 0.2238 -0.3545 -0.3557 27675TIP3 H139599 2.939 7.316 1.501 1.4373 -2.2005 -0.1938 27675TIP3 H239600 2.954 7.281 1.648 -1.4421 1.4135 1.1246 27676TIP3 OH239601 0.528 11.877 1.479 0.2823 -0.0915 0.0781 27676TIP3 H139602 0.522 11.799 1.534 0.1589 0.6778 1.1883 27676TIP3 H239603 0.613 11.916 1.500 -0.8302 1.6218 1.7330 27677TIP3 OH239604 6.594 4.061 1.781 -0.4520 -0.4009 -0.1636 27677TIP3 H139605 6.671 4.118 1.790 -0.9496 0.2013 0.3274 27677TIP3 H239606 6.548 4.069 1.864 -1.1061 -0.6796 -0.4906 27678TIP3 OH239607 6.112 5.362 11.434 0.4065 -0.1594 -0.0603 27678TIP3 H139608 6.053 5.417 11.485 0.5472 -0.9662 1.0019 27678TIP3 H239609 6.191 5.415 11.423 0.7003 -0.2782 1.3114 27679TIP3 OH239610 6.132 11.336 3.905 -0.0620 -0.6663 -0.4048 27679TIP3 H139611 6.121 11.247 3.870 -3.4788 -0.1602 -0.9676 27679TIP3 H239612 6.103 11.330 3.996 1.8060 -0.4921 0.2462 27680TIP3 OH239613 10.666 8.710 7.755 -0.2168 -0.3476 0.1568 27680TIP3 H139614 10.726 8.640 7.780 0.6200 0.3783 0.2760 27680TIP3 H239615 10.580 8.679 7.779 0.2463 -0.9452 1.0871 27681TIP3 OH239616 4.908 7.487 3.310 -0.0503 -0.4679 -0.2306 27681TIP3 H139617 4.999 7.476 3.283 -0.1549 -2.3931 0.0527 27681TIP3 H239618 4.858 7.481 3.228 0.1091 1.9640 -0.5729 27682TIP3 OH239619 7.717 4.144 8.733 0.4948 -0.2864 -0.0816 27682TIP3 H139620 7.674 4.178 8.654 0.1372 0.8773 0.5736 27682TIP3 H239621 7.675 4.060 8.749 -1.4203 0.6768 0.3596 27683TIP3 OH239622 3.270 4.763 4.296 0.0123 0.1710 0.1577 27683TIP3 H139623 3.292 4.684 4.345 0.3728 -0.1151 -0.4568 27683TIP3 H239624 3.174 4.765 4.294 -0.0436 0.9005 2.0024 27684TIP3 OH239625 10.299 2.082 9.984 0.1197 0.0057 0.0067 27684TIP3 H139626 10.339 2.160 10.021 0.3230 -0.9654 1.9918 27684TIP3 H239627 10.253 2.113 9.906 -0.3671 2.2264 1.0969 27685TIP3 OH239628 0.307 6.694 1.759 -0.4131 -0.4502 0.5473 27685TIP3 H139629 0.245 6.746 1.810 -0.1214 1.3910 -0.8588 27685TIP3 H239630 0.383 6.683 1.816 -0.1646 1.4065 0.6331 27686TIP3 OH239631 11.610 3.667 3.881 0.5134 -0.5849 -0.4201 27686TIP3 H139632 11.647 3.641 3.796 -0.7001 -1.1772 -0.7879 27686TIP3 H239633 11.541 3.602 3.898 -0.4896 0.5909 0.1388 27687TIP3 OH239634 10.834 7.056 4.072 1.0108 0.1212 0.3452 27687TIP3 H139635 10.847 7.139 4.116 -1.2278 -0.9056 3.2697 27687TIP3 H239636 10.852 6.990 4.139 -1.3203 -1.5923 -0.5607 27688TIP3 OH239637 11.489 6.568 2.607 0.8539 -0.3525 -0.3893 27688TIP3 H139638 11.444 6.631 2.550 1.3590 0.6810 0.3134 27688TIP3 H239639 11.580 6.569 2.577 0.6448 -1.6304 -1.1131 27689TIP3 OH239640 10.351 11.300 10.155 0.2846 -0.0767 -0.1286 27689TIP3 H139641 10.264 11.338 10.168 0.5956 0.2527 1.0935 27689TIP3 H239642 10.335 11.214 10.116 -0.6489 -0.4788 1.1073 27690TIP3 OH239643 3.838 5.976 8.423 -0.6358 -0.9612 0.1391 27690TIP3 H139644 3.865 5.905 8.481 1.7863 0.5077 0.9869 27690TIP3 H239645 3.918 5.999 8.376 -2.0166 -0.5849 -2.1703 27691TIP3 OH239646 7.053 4.266 0.165 -0.3199 -0.2403 -0.4246 27691TIP3 H139647 7.103 4.343 0.190 3.0126 -2.7007 1.2568 27691TIP3 H239648 7.096 4.232 0.086 -1.9651 -0.2752 -1.3762 27692TIP3 OH239649 0.924 1.409 0.323 0.0762 -0.3264 -0.2931 27692TIP3 H139650 0.992 1.385 0.260 -1.1146 -0.0055 -1.7736 27692TIP3 H239651 0.861 1.459 0.271 0.2822 2.2255 1.6845 27693TIP3 OH239652 2.226 7.471 11.695 -0.0337 -0.0237 -0.5754 27693TIP3 H139653 2.320 7.466 11.712 0.2139 0.8689 -1.5926 27693TIP3 H239654 2.195 7.381 11.704 0.6257 -0.1081 1.2684 27694TIP3 OH239655 1.304 3.243 0.127 0.8408 -0.1871 0.1605 27694TIP3 H139656 1.292 3.183 0.201 -0.6302 0.1497 0.2208 27694TIP3 H239657 1.279 3.328 0.162 1.9514 0.3154 -0.2153 27695TIP3 OH239658 8.285 9.351 8.143 -0.6751 0.1915 -0.0645 27695TIP3 H139659 8.379 9.338 8.150 -0.5950 0.3068 -0.8108 27695TIP3 H239660 8.275 9.418 8.075 -1.1716 2.4387 2.0934 27696TIP3 OH239661 7.520 1.369 0.985 0.5332 -0.1451 -0.7421 27696TIP3 H139662 7.565 1.309 1.044 -0.5734 -0.1130 0.1723 27696TIP3 H239663 7.578 1.444 0.976 1.0250 -0.4645 -0.2529 27697TIP3 OH239664 1.637 8.911 9.896 0.3444 0.2427 -0.7767 27697TIP3 H139665 1.708 8.875 9.950 -1.2336 -0.1145 1.1673 27697TIP3 H239666 1.655 8.878 9.808 1.7667 -1.0725 -0.0426 27698TIP3 OH239667 9.797 4.782 2.293 0.2305 -0.0148 -0.0334 27698TIP3 H139668 9.891 4.790 2.277 0.1472 0.6129 -0.2640 27698TIP3 H239669 9.773 4.864 2.337 0.3606 -1.4971 3.0223 27699TIP3 OH239670 3.747 1.726 1.054 -0.6994 -0.5242 0.4144 27699TIP3 H139671 3.752 1.631 1.040 0.9751 -0.4019 -0.1061 27699TIP3 H239672 3.743 1.763 0.966 -2.8642 -0.1216 0.6336 27700TIP3 OH239673 2.228 8.411 1.104 0.1409 0.2749 -0.6443 27700TIP3 H139674 2.289 8.482 1.124 -0.0547 0.5415 -0.9724 27700TIP3 H239675 2.271 8.332 1.136 -0.4643 0.7487 1.5018 27701TIP3 OH239676 5.963 4.170 9.339 -0.0729 -0.2843 0.3996 27701TIP3 H139677 6.035 4.133 9.390 -0.7570 0.5383 2.0582 27701TIP3 H239678 5.932 4.244 9.392 -0.2218 1.2259 -1.6995 27702TIP3 OH239679 9.419 1.034 12.857 0.2107 -0.5457 0.4477 27702TIP3 H139680 9.439 0.960 12.801 0.7015 0.0734 -0.2068 27702TIP3 H239681 9.471 1.106 12.822 0.3155 -0.0773 1.5270 27703TIP3 OH239682 8.721 11.476 11.482 0.2501 0.0606 0.1304 27703TIP3 H139683 8.692 11.507 11.567 -0.1637 -0.2342 0.1038 27703TIP3 H239684 8.661 11.517 11.419 -1.9736 -2.6289 0.2570 27704TIP3 OH239685 6.658 10.026 2.350 -0.1588 0.4400 0.1437 27704TIP3 H139686 6.631 10.118 2.356 -2.6731 -0.2844 2.1091 27704TIP3 H239687 6.583 9.982 2.310 1.8407 -0.5617 -2.8363 27705TIP3 OH239688 0.122 10.901 12.546 -1.1029 0.7696 -0.2433 27705TIP3 H139689 0.058 10.832 12.528 -1.3412 1.0094 -0.3317 27705TIP3 H239690 0.113 10.918 12.639 2.3033 -2.6476 0.9515 27706TIP3 OH239691 10.540 1.368 2.936 0.8438 0.3778 0.4104 27706TIP3 H139692 10.542 1.449 2.988 -1.0451 1.8109 -1.5790 27706TIP3 H239693 10.448 1.343 2.935 1.2048 -1.0018 -0.2376 27707TIP3 OH239694 9.257 2.016 12.064 -0.9607 -0.3152 -0.1113 27707TIP3 H139695 9.327 1.956 12.092 0.3743 0.4467 -1.6078 27707TIP3 H239696 9.261 2.013 11.968 -1.4591 1.4540 -0.2269 27708TIP3 OH239697 11.101 11.352 11.608 -0.0148 0.0818 0.8288 27708TIP3 H139698 11.181 11.372 11.658 0.8373 0.1100 -0.4961 27708TIP3 H239699 11.077 11.436 11.568 -0.0888 -0.1556 0.3730 27709TIP3 OH239700 11.041 6.176 8.785 0.1615 0.0949 0.1030 27709TIP3 H139701 11.004 6.254 8.826 -0.6944 -0.3700 0.2149 27709TIP3 H239702 10.997 6.170 8.700 1.6156 0.8119 -0.7499 27710TIP3 OH239703 8.418 0.429 0.917 -0.1591 0.6619 -0.1410 27710TIP3 H139704 8.439 0.500 0.978 0.4878 0.2366 0.1501 27710TIP3 H239705 8.323 0.425 0.915 -0.1884 0.9764 0.5041 27711TIP3 OH239706 10.104 10.722 4.448 0.5669 0.3447 -0.3036 27711TIP3 H139707 10.148 10.773 4.380 -1.0982 1.9735 -0.2606 27711TIP3 H239708 10.034 10.780 4.479 -0.4889 -1.4379 0.8194 27712TIP3 OH239709 8.651 1.431 4.238 0.0194 -0.0295 -0.5843 27712TIP3 H139710 8.687 1.497 4.297 -1.6483 0.5334 -0.1278 27712TIP3 H239711 8.727 1.392 4.196 1.2188 0.0798 1.3825 27713TIP3 OH239712 7.252 3.481 12.887 -0.2124 0.5651 0.1418 27713TIP3 H139713 7.156 3.483 12.890 -0.3097 1.1624 -1.8064 27713TIP3 H239714 7.274 3.522 12.803 1.7965 1.2646 0.9456 27714TIP3 OH239715 4.784 11.532 2.350 -0.4648 0.5179 0.0064 27714TIP3 H139716 4.875 11.516 2.376 -0.5012 -0.3088 -0.3541 27714TIP3 H239717 4.760 11.612 2.398 0.1127 0.1611 0.9264 27715TIP3 OH239718 1.829 8.563 8.543 0.1786 -0.2544 -0.2740 27715TIP3 H139719 1.782 8.490 8.584 0.2714 -0.7300 -0.9875 27715TIP3 H239720 1.779 8.641 8.567 -2.4598 -0.9461 -2.9959 27716TIP3 OH239721 9.054 7.720 12.294 0.6417 0.3688 -0.1589 27716TIP3 H139722 9.005 7.797 12.265 0.3730 1.1382 2.1357 27716TIP3 H239723 9.003 7.687 12.368 0.0728 -2.7981 -1.7745 27717TIP3 OH239724 9.288 7.903 8.543 -0.5143 0.1307 0.1661 27717TIP3 H139725 9.382 7.909 8.563 -1.0583 -1.0858 4.0533 27717TIP3 H239726 9.281 7.828 8.484 0.9103 -0.3453 0.5603 27718TIP3 OH239727 9.188 4.397 0.529 0.5228 -0.2477 0.2653 27718TIP3 H139728 9.128 4.360 0.594 -0.6113 -0.3703 -0.8079 27718TIP3 H239729 9.274 4.367 0.556 0.0366 -0.6042 1.4961 27719TIP3 OH239730 9.361 0.888 3.345 0.4593 -0.3219 0.0337 27719TIP3 H139731 9.269 0.910 3.363 0.3523 0.7303 -1.6784 27719TIP3 H239732 9.358 0.829 3.270 1.2507 0.7814 -0.8828 27720TIP3 OH239733 5.462 8.766 3.268 -0.3079 0.1089 -0.8100 27720TIP3 H139734 5.492 8.677 3.251 -0.6516 0.1860 -1.9079 27720TIP3 H239735 5.369 8.756 3.289 -0.3660 0.2114 -1.0156 27721TIP3 OH239736 8.492 1.553 12.382 -0.0683 0.6484 -0.1143 27721TIP3 H139737 8.437 1.534 12.306 -0.0788 0.8956 -0.1699 27721TIP3 H239738 8.580 1.525 12.356 -0.5169 -1.8741 0.7834 27722TIP3 OH239739 6.058 7.500 2.353 -0.5834 -0.0078 0.1456 27722TIP3 H139740 6.066 7.501 2.258 0.5972 -2.6495 0.1373 27722TIP3 H239741 6.145 7.526 2.385 0.0806 -2.3385 0.3978 27723TIP3 OH239742 1.988 3.944 4.118 -0.1388 -0.0415 0.4634 27723TIP3 H139743 2.001 3.961 4.211 1.5511 -0.1515 0.2837 27723TIP3 H239744 1.976 3.849 4.112 2.1941 -0.3912 0.3894 27724TIP3 OH239745 0.580 4.128 4.515 -0.2001 -0.1527 -0.2172 27724TIP3 H139746 0.580 4.073 4.593 -2.3666 1.2586 0.8798 27724TIP3 H239747 0.488 4.144 4.496 0.3079 1.1461 -1.9206 27725TIP3 OH239748 3.560 7.678 11.767 -0.0696 -0.1875 -0.0104 27725TIP3 H139749 3.604 7.599 11.800 0.5144 -0.8002 -2.0960 27725TIP3 H239750 3.623 7.749 11.782 -0.2116 -0.2511 1.0018 27726TIP3 OH239751 1.303 6.848 3.971 0.4405 0.0545 0.1461 27726TIP3 H139752 1.222 6.881 4.007 0.5423 0.4137 0.0480 27726TIP3 H239753 1.364 6.847 4.045 0.7312 1.0597 -0.0705 27727TIP3 OH239754 11.009 4.629 11.595 -0.4120 -0.0995 0.0326 27727TIP3 H139755 11.025 4.680 11.675 0.9047 -1.5149 0.7202 27727TIP3 H239756 10.914 4.633 11.583 -0.4850 1.2796 0.8871 27728TIP3 OH239757 8.218 7.824 10.191 -0.6757 -0.6259 -0.0299 27728TIP3 H139758 8.165 7.901 10.209 -1.3732 -0.8853 -0.9132 27728TIP3 H239759 8.204 7.767 10.267 -0.0699 0.1507 0.6771 27729TIP3 OH239760 3.204 3.828 10.766 -0.1056 -0.2998 -0.3754 27729TIP3 H139761 3.289 3.831 10.722 0.2213 -0.4765 0.2305 27729TIP3 H239762 3.141 3.858 10.700 0.5638 0.8885 -0.4878 27730TIP3 OH239763 3.882 4.894 9.141 0.6858 0.1227 0.4739 27730TIP3 H139764 3.942 4.872 9.213 1.4381 0.6054 0.0024 27730TIP3 H239765 3.922 4.855 9.063 0.1865 0.1248 0.2109 27731TIP3 OH239766 2.736 0.434 10.672 0.1116 0.7869 0.4156 27731TIP3 H139767 2.654 0.391 10.695 0.0577 0.8425 0.3242 27731TIP3 H239768 2.775 0.377 10.605 -0.2299 1.1811 -0.1216 27732TIP3 OH239769 5.418 9.137 11.167 -0.5010 -0.4414 0.3757 27732TIP3 H139770 5.374 9.150 11.083 -0.6255 -1.2112 0.3103 27732TIP3 H239771 5.443 9.225 11.195 -2.0014 0.0029 0.3862 27733TIP3 OH239772 2.491 1.646 2.605 -0.1841 -0.0827 0.2443 27733TIP3 H139773 2.456 1.564 2.569 0.3849 0.0379 -0.6140 27733TIP3 H239774 2.451 1.654 2.692 -0.2660 -1.2588 0.3252 27734TIP3 OH239775 11.530 0.730 3.933 0.1162 0.0973 -0.0693 27734TIP3 H139776 11.601 0.729 3.868 -0.1968 -0.6240 -0.4087 27734TIP3 H239777 11.535 0.644 3.975 -1.0670 -0.2844 -0.6634 27735TIP3 OH239778 2.260 7.216 12.246 0.1097 0.1824 0.2951 27735TIP3 H139779 2.244 7.124 12.267 -0.2195 0.4256 1.1432 27735TIP3 H239780 2.175 7.258 12.256 0.4904 0.7877 1.0497 27736TIP3 OH239781 10.307 4.733 0.701 -0.2898 0.0481 0.2698 27736TIP3 H139782 10.387 4.686 0.725 -1.2030 -0.5310 2.4345 27736TIP3 H239783 10.305 4.730 0.606 2.4342 0.4015 0.1438 27737TIP3 OH239784 7.396 7.687 1.955 -0.4654 -0.2970 0.0709 27737TIP3 H139785 7.446 7.683 1.873 -0.5929 -0.6517 0.0088 27737TIP3 H239786 7.379 7.596 1.976 -1.4436 -0.1607 -0.1160 27738TIP3 OH239787 1.017 7.239 1.580 -0.6851 -0.8233 -0.4781 27738TIP3 H139788 0.938 7.280 1.544 1.5798 2.0501 -2.7175 27738TIP3 H239789 1.044 7.297 1.651 0.2210 -0.8528 -0.7809 27739TIP3 OH239790 10.151 9.823 3.536 -0.2525 0.4917 0.4263 27739TIP3 H139791 10.063 9.857 3.521 -0.1289 1.0802 0.9840 27739TIP3 H239792 10.148 9.732 3.506 -1.0776 0.4866 0.5232 27740TIP3 OH239793 8.406 6.057 11.341 0.2589 -0.2042 0.6573 27740TIP3 H139794 8.422 5.967 11.313 1.4439 0.0709 0.3903 27740TIP3 H239795 8.479 6.077 11.401 1.6079 1.4391 -1.3809 27741TIP3 OH239796 7.404 2.418 9.851 -0.4742 -0.1103 0.1386 27741TIP3 H139797 7.388 2.325 9.864 0.4342 -0.2527 0.3138 27741TIP3 H239798 7.318 2.459 9.859 -0.8229 -0.8877 0.4368 27742TIP3 OH239799 2.029 8.273 11.275 -0.2258 -0.0366 0.1556 27742TIP3 H139800 2.096 8.218 11.235 1.5387 1.6569 0.6635 27742TIP3 H239801 1.988 8.319 11.201 0.4615 0.2966 -0.0237 27743TIP3 OH239802 9.674 3.041 8.911 0.7826 -0.4952 -0.3671 27743TIP3 H139803 9.675 3.042 8.815 0.4282 0.0568 -0.3758 27743TIP3 H239804 9.766 3.047 8.937 0.8004 2.0719 -0.6976 27744TIP3 OH239805 9.365 9.480 0.900 0.0405 -0.4464 -0.3323 27744TIP3 H139806 9.401 9.399 0.934 0.7826 -0.0589 -0.1833 27744TIP3 H239807 9.377 9.544 0.971 -2.3327 -0.6426 0.3470 27745TIP3 OH239808 8.644 10.374 9.727 -0.6391 0.0076 0.6581 27745TIP3 H139809 8.588 10.297 9.740 0.2229 -0.8002 -0.2338 27745TIP3 H239810 8.729 10.338 9.701 -0.4169 1.2655 -0.5165 27746TIP3 OH239811 1.469 6.477 2.236 0.1642 0.3375 -0.2272 27746TIP3 H139812 1.460 6.541 2.306 0.7957 0.6934 -0.4694 27746TIP3 H239813 1.402 6.411 2.256 -0.3805 0.9818 0.1076 27747TIP3 OH239814 2.583 7.187 1.293 0.0969 -0.2053 -0.4798 27747TIP3 H139815 2.542 7.145 1.368 -0.4840 1.0921 -0.0297 27747TIP3 H239816 2.601 7.116 1.232 -0.8414 -1.0891 0.2350 27748TIP3 OH239817 2.586 4.403 8.706 -0.3423 -0.0961 -0.4585 27748TIP3 H139818 2.552 4.314 8.719 0.9896 -0.9445 -2.2977 27748TIP3 H239819 2.579 4.444 8.792 -0.4870 -2.1717 0.5821 27749TIP3 OH239820 6.484 6.582 2.985 -0.0407 -0.3740 -0.2682 27749TIP3 H139821 6.526 6.528 3.052 -0.9486 0.4074 0.9699 27749TIP3 H239822 6.481 6.670 3.024 0.7137 0.4303 -1.9228 27750TIP3 OH239823 5.064 5.224 9.146 -0.0229 0.3066 0.0809 27750TIP3 H139824 4.983 5.267 9.173 0.1791 1.3174 -0.8589 27750TIP3 H239825 5.048 5.131 9.161 -2.4656 0.1283 -2.7313 27751TIP3 OH239826 8.081 1.155 12.917 0.5747 0.5619 -0.4723 27751TIP3 H139827 8.161 1.208 12.923 0.9531 0.2310 -2.1184 27751TIP3 H239828 8.106 1.081 12.862 -1.1094 0.9281 -1.7954 27752TIP3 OH239829 4.102 9.722 9.410 0.3231 0.4409 -1.0034 27752TIP3 H139830 4.063 9.747 9.494 0.2324 -3.1227 0.1693 27752TIP3 H239831 4.028 9.714 9.350 -0.4059 -2.0930 0.0832 27753TIP3 OH239832 3.727 11.651 0.379 0.3686 0.0751 -0.5816 27753TIP3 H139833 3.777 11.620 0.303 0.6641 -0.0715 -0.3286 27753TIP3 H239834 3.726 11.576 0.439 0.0839 0.1708 -0.4688 27754TIP3 OH239835 10.171 6.708 1.826 -0.4251 -0.2418 -0.4328 27754TIP3 H139836 10.146 6.616 1.817 1.4399 -0.7370 -0.9607 27754TIP3 H239837 10.179 6.722 1.921 0.6395 -1.0287 -0.3943 27755TIP3 OH239838 0.332 10.772 10.114 0.0793 -0.3454 -0.3261 27755TIP3 H139839 0.361 10.756 10.203 0.2947 0.3519 -0.2592 27755TIP3 H239840 0.403 10.824 10.075 -0.3070 -0.0795 -0.6898 27756TIP3 OH239841 9.108 6.231 0.541 -0.0172 -0.1015 -0.1634 27756TIP3 H139842 9.075 6.161 0.485 -0.9776 0.1745 0.0413 27756TIP3 H239843 9.126 6.304 0.481 1.1792 -0.5679 -0.4046 27757TIP3 OH239844 8.793 9.426 11.489 0.3081 -0.3563 -0.3627 27757TIP3 H139845 8.777 9.385 11.403 0.8809 0.0473 -0.6682 27757TIP3 H239846 8.836 9.357 11.540 -2.1336 -1.4039 0.4155 27758TIP3 OH239847 1.261 5.098 12.962 0.2215 -0.2262 -0.2972 27758TIP3 H139848 1.211 5.038 12.906 1.0658 -0.0211 -1.2950 27758TIP3 H239849 1.256 5.182 12.916 -1.0150 0.5166 1.1239 27759TIP3 OH239850 4.700 8.990 0.288 -0.4775 0.7306 0.1323 27759TIP3 H139851 4.646 8.939 0.228 3.0861 -1.2024 -1.7891 27759TIP3 H239852 4.723 9.069 0.239 2.1588 -0.6956 -1.1879 27760TIP3 OH239853 11.843 0.892 9.225 -0.3008 0.3530 0.0984 27760TIP3 H139854 11.924 0.853 9.190 -0.2437 0.9129 -0.4075 27760TIP3 H239855 11.836 0.976 9.181 0.3832 1.6387 2.3025 27761TIP3 OH239856 7.974 8.510 0.960 0.4092 0.1755 -0.4742 27761TIP3 H139857 8.003 8.563 0.886 -0.5234 1.7855 0.2727 27761TIP3 H239858 7.988 8.420 0.931 -0.5255 0.7156 -2.8752 27762TIP3 OH239859 6.809 2.515 11.978 -0.2252 0.7203 0.4307 27762TIP3 H139860 6.892 2.561 11.968 -0.5791 1.3029 0.1522 27762TIP3 H239861 6.769 2.517 11.891 -0.6440 0.6590 0.6187 27763TIP3 OH239862 9.482 8.980 11.657 0.0781 -0.6794 0.2017 27763TIP3 H139863 9.432 8.904 11.688 -0.9799 -0.4611 -0.9069 27763TIP3 H239864 9.473 8.978 11.562 -0.7000 1.3121 0.1941 27764TIP3 OH239865 3.467 6.796 3.237 0.6547 0.2840 -0.5497 27764TIP3 H139866 3.535 6.863 3.231 3.0111 -1.5847 2.6277 27764TIP3 H239867 3.503 6.721 3.191 -0.5238 0.0911 -1.2001 27765TIP3 OH239868 5.283 8.065 10.006 0.2449 -0.8734 -0.7294 27765TIP3 H139869 5.350 8.110 9.954 0.4162 0.4232 0.5659 27765TIP3 H239870 5.212 8.049 9.944 -1.9372 5.3890 -0.5309 27766TIP3 OH239871 0.228 5.142 2.715 -0.1064 0.0355 -0.2328 27766TIP3 H139872 0.197 5.210 2.655 2.6562 0.2353 -1.6113 27766TIP3 H239873 0.246 5.067 2.659 0.4362 -0.5465 0.6864 27767TIP3 OH239874 1.560 9.173 2.590 0.0394 0.0435 -0.3807 27767TIP3 H139875 1.567 9.226 2.669 2.2086 0.1530 -0.5869 27767TIP3 H239876 1.567 9.237 2.518 -2.5502 0.0282 -0.7399 27768TIP3 OH239877 7.868 4.940 11.313 0.0633 -0.3080 -0.3611 27768TIP3 H139878 7.850 5.008 11.248 -0.9438 -0.1439 0.0733 27768TIP3 H239879 7.814 4.964 11.388 3.3663 1.1949 1.7704 27769TIP3 OH239880 9.478 3.114 10.743 0.5323 0.0253 0.1585 27769TIP3 H139881 9.408 3.074 10.795 0.3703 1.1683 0.8693 27769TIP3 H239882 9.559 3.086 10.786 0.4641 -0.5114 -0.0701 27770TIP3 OH239883 1.408 10.992 9.373 0.2612 0.0906 -0.0749 27770TIP3 H139884 1.436 10.911 9.331 -0.2177 -0.2042 0.1754 27770TIP3 H239885 1.482 11.051 9.362 0.3971 -0.1983 -0.7535 27771TIP3 OH239886 10.885 5.420 12.681 0.4664 -0.2158 -0.0851 27771TIP3 H139887 10.886 5.333 12.641 -0.1969 -0.6766 0.8494 27771TIP3 H239888 10.827 5.410 12.757 1.6321 0.6373 0.9529 27772TIP3 OH239889 4.515 5.640 10.634 0.4226 -0.2817 0.4932 27772TIP3 H139890 4.464 5.623 10.713 -0.0997 -0.5497 0.1104 27772TIP3 H239891 4.451 5.631 10.563 0.5290 1.4449 0.1326 27773TIP3 OH239892 10.171 0.266 0.318 0.0281 -0.0159 0.3441 27773TIP3 H139893 10.163 0.325 0.243 -0.0194 -0.1601 0.2375 27773TIP3 H239894 10.156 0.323 0.394 1.7925 0.5129 0.3567 27774TIP3 OH239895 11.701 10.755 2.030 0.1295 0.3860 0.2860 27774TIP3 H139896 11.669 10.774 1.942 -0.5783 -0.8475 0.2534 27774TIP3 H239897 11.653 10.816 2.087 -3.4919 -2.2283 0.4065 27775TIP3 OH239898 2.193 5.964 9.301 0.4160 -0.1949 0.0033 27775TIP3 H139899 2.241 5.923 9.230 0.7097 0.0795 0.0410 27775TIP3 H239900 2.233 6.051 9.310 -1.3526 0.8355 -1.2890 27776TIP3 OH239901 10.318 8.220 11.974 -0.0458 -0.2834 0.1153 27776TIP3 H139902 10.344 8.132 12.000 2.9690 1.0462 2.1268 27776TIP3 H239903 10.366 8.236 11.893 1.2667 0.2706 0.9763 27777TIP3 OH239904 6.971 7.559 12.851 0.0166 -0.9855 0.4635 27777TIP3 H139905 6.905 7.563 12.921 1.1803 0.5822 1.5412 27777TIP3 H239906 7.018 7.478 12.867 -0.6215 -1.3290 0.6517 27778TIP3 OH239907 3.477 3.336 8.789 -0.6792 0.0147 -0.3350 27778TIP3 H139908 3.491 3.250 8.749 1.4043 -0.3237 0.9569 27778TIP3 H239909 3.558 3.353 8.837 -1.5030 2.2002 0.3910 27779TIP3 OH239910 2.320 5.152 12.473 -0.4746 -0.4160 -0.4364 27779TIP3 H139911 2.335 5.179 12.382 0.4496 1.2904 0.1863 27779TIP3 H239912 2.407 5.142 12.510 -0.8367 -1.7813 0.1085 27780TIP3 OH239913 8.460 0.725 2.163 -0.0209 0.1745 0.0253 27780TIP3 H139914 8.515 0.726 2.084 0.9988 -1.1899 0.6750 27780TIP3 H239915 8.422 0.813 2.167 1.1545 0.7670 -1.1334 27781TIP3 OH239916 11.105 3.885 3.775 -0.0967 -0.3570 0.1645 27781TIP3 H139917 11.194 3.920 3.766 -0.3785 0.1893 -0.7077 27781TIP3 H239918 11.114 3.792 3.754 -0.0698 0.1378 -2.4380 27782TIP3 OH239919 11.311 10.612 0.211 0.4544 -0.4404 -0.1454 27782TIP3 H139920 11.268 10.532 0.242 -1.0116 0.1036 -0.7212 27782TIP3 H239921 11.301 10.675 0.282 -1.1151 0.1688 -0.8664 27783TIP3 OH239922 3.606 6.726 12.106 -0.0394 -0.3358 -0.4356 27783TIP3 H139923 3.560 6.771 12.036 -2.6366 -2.0200 0.0273 27783TIP3 H239924 3.679 6.682 12.063 -0.7397 -0.1716 -1.8374 27784TIP3 OH239925 11.587 3.099 11.883 -0.7226 -0.2696 -0.0328 27784TIP3 H139926 11.585 3.074 11.791 -0.3360 -0.8122 0.1000 27784TIP3 H239927 11.503 3.142 11.898 -1.5497 -1.7506 -0.2188 27785TIP3 OH239928 6.902 3.540 9.403 -0.4470 0.6767 -0.1054 27785TIP3 H139929 6.941 3.539 9.316 -0.9399 3.2321 -0.4286 27785TIP3 H239930 6.965 3.589 9.457 -0.8461 0.4237 0.5995 27786TIP3 OH239931 1.837 6.863 8.612 -0.3164 0.1485 -0.2227 27786TIP3 H139932 1.796 6.777 8.607 1.1617 -0.5082 -2.6708 27786TIP3 H239933 1.777 6.921 8.566 -2.7187 1.1997 3.7804 27787TIP3 OH239934 10.158 8.595 3.230 -0.2111 0.3801 -0.0208 27787TIP3 H139935 10.163 8.565 3.321 0.0578 2.4479 0.7001 27787TIP3 H239936 10.249 8.614 3.206 -0.2118 -0.6895 -0.9487 27788TIP3 OH239937 8.528 7.725 0.992 0.1433 -0.1872 -0.2270 27788TIP3 H139938 8.517 7.818 0.972 -2.2995 -0.3697 -0.1340 27788TIP3 H239939 8.542 7.723 1.087 -1.1752 0.0620 -0.0033 27789TIP3 OH239940 11.259 4.535 12.835 -0.2808 0.5090 -0.0220 27789TIP3 H139941 11.288 4.447 12.811 -0.2618 0.3811 0.4538 27789TIP3 H239942 11.190 4.556 12.772 0.0030 0.3230 -0.3999 27790TIP3 OH239943 6.567 2.372 9.194 -0.4623 -0.9148 -0.2021 27790TIP3 H139944 6.624 2.324 9.254 0.5526 -1.0394 -1.2098 27790TIP3 H239945 6.479 2.365 9.232 0.2662 -0.1559 1.7436 27791TIP3 OH239946 7.384 9.499 2.723 -0.1695 -0.0562 -0.2447 27791TIP3 H139947 7.302 9.498 2.773 -0.5132 -0.9079 -0.7883 27791TIP3 H239948 7.382 9.582 2.676 -2.3966 -1.3914 -2.8287 27792TIP3 OH239949 6.226 4.726 0.117 -0.1500 0.2128 0.1814 27792TIP3 H139950 6.243 4.818 0.135 -0.8504 0.8164 -1.9894 27792TIP3 H239951 6.131 4.716 0.127 -0.4876 0.4328 -2.2059 27793TIP3 OH239952 1.625 5.410 1.426 -0.2127 0.2305 0.0851 27793TIP3 H139953 1.714 5.387 1.450 -0.5973 -0.7234 0.6464 27793TIP3 H239954 1.606 5.359 1.348 0.3185 1.7726 -1.1040 27794TIP3 OH239955 1.409 5.791 1.262 -0.0294 0.0931 -0.1444 27794TIP3 H139956 1.319 5.781 1.295 -0.4903 0.8342 -1.1399 27794TIP3 H239957 1.407 5.872 1.212 1.1214 -0.0682 -0.4643 27795TIP3 OH239958 2.942 4.223 11.797 -0.2397 0.2230 -0.0865 27795TIP3 H139959 2.979 4.179 11.874 0.2336 1.3952 0.3756 27795TIP3 H239960 2.957 4.161 11.725 0.0813 -0.5268 0.6056 27796TIP3 OH239961 11.376 6.400 1.573 0.0074 -0.4906 0.3205 27796TIP3 H139962 11.429 6.340 1.520 0.5943 0.4676 -0.2225 27796TIP3 H239963 11.441 6.450 1.623 -0.2840 1.3787 -1.0723 27797TIP3 OH239964 7.757 8.579 10.166 0.0820 -1.0733 -0.1371 27797TIP3 H139965 7.748 8.598 10.072 1.7276 0.7844 0.0026 27797TIP3 H239966 7.832 8.632 10.193 0.1226 -2.1783 2.0855 27798TIP3 OH239967 8.303 8.071 4.077 0.0980 0.4020 1.0412 27798TIP3 H139968 8.333 8.162 4.077 1.1188 0.0942 -0.3851 27798TIP3 H239969 8.341 8.033 4.156 -0.1505 1.1381 1.5292 27799TIP3 OH239970 1.230 10.896 10.850 -0.3598 0.3183 -0.0960 27799TIP3 H139971 1.269 10.982 10.837 0.8944 -0.3049 -0.5796 27799TIP3 H239972 1.156 10.894 10.788 -0.4532 1.0723 -0.0129 27800TIP3 OH239973 1.540 4.970 1.328 0.5318 -0.3594 0.5697 27800TIP3 H139974 1.576 4.909 1.263 -0.7293 -0.0321 -0.4814 27800TIP3 H239975 1.478 4.917 1.379 1.0058 -0.4519 1.0523 27801TIP3 OH239976 1.801 6.951 2.922 -0.1590 -0.1347 -0.7419 27801TIP3 H139977 1.844 7.036 2.932 1.4056 -1.0366 0.7402 27801TIP3 H239978 1.737 6.948 2.994 -0.2935 -0.1884 -0.8621 27802TIP3 OH239979 9.402 7.043 1.198 0.3080 -0.3621 0.1305 27802TIP3 H139980 9.382 7.137 1.203 3.1765 0.3431 0.1833 27802TIP3 H239981 9.336 7.002 1.254 -1.4333 1.5139 -0.4167 27803TIP3 OH239982 2.784 3.660 2.067 -0.1036 -0.4077 -0.2080 27803TIP3 H139983 2.826 3.622 2.145 0.2752 0.8614 0.2416 27803TIP3 H239984 2.706 3.607 2.053 0.2569 -1.1621 0.5588 27804TIP3 OH239985 10.673 11.860 4.796 0.1459 0.3530 0.2183 27804TIP3 H139986 10.625 11.786 4.759 0.2513 0.6214 -0.4761 27804TIP3 H239987 10.616 11.935 4.782 0.1166 0.4297 0.7605 27805TIP3 OH239988 11.677 3.465 9.900 -0.7776 0.2626 -0.0204 27805TIP3 H139989 11.638 3.439 9.984 0.9661 0.1863 0.8299 27805TIP3 H239990 11.676 3.561 9.902 -0.1540 0.2700 0.4106 27806TIP3 OH239991 0.421 11.445 3.260 0.0439 -0.2900 0.1939 27806TIP3 H139992 0.478 11.520 3.271 -1.3039 0.7822 0.1588 27806TIP3 H239993 0.475 11.380 3.215 0.8729 1.1014 -0.9027 27807TIP3 OH239994 11.068 4.457 4.347 0.2339 0.5389 -0.0607 27807TIP3 H139995 11.041 4.392 4.412 -1.7194 1.5966 0.2662 27807TIP3 H239996 11.140 4.504 4.389 1.5295 -1.1823 -0.2139 27808TIP3 OH239997 0.964 8.295 2.913 -0.5011 -0.3279 -0.0341 27808TIP3 H139998 1.038 8.348 2.883 0.3536 -0.9243 0.9671 27808TIP3 H239999 0.977 8.210 2.872 -1.6624 0.0571 -1.3206 27809TIP3 OH240000 11.535 2.797 4.027 0.0897 0.2799 -0.1501 27809TIP3 H140001 11.586 2.778 4.106 -0.0105 1.9663 0.3561 27809TIP3 H240002 11.590 2.857 3.977 0.5858 -1.5196 -1.9002 27810TIP3 OH240003 6.534 2.522 11.750 -0.5295 0.1688 0.1245 27810TIP3 H140004 6.476 2.469 11.696 -0.1343 0.1933 -0.3306 27810TIP3 H240005 6.603 2.552 11.690 -0.4409 0.7302 0.4961 27811TIP3 OH240006 1.006 10.081 10.611 -0.1751 0.1190 -0.0587 27811TIP3 H140007 1.012 9.986 10.599 0.3909 0.0041 0.9900 27811TIP3 H240008 0.925 10.106 10.566 0.2399 -0.6836 -1.3086 27812TIP3 OH240009 10.584 11.050 1.719 -0.3166 0.2169 -0.2199 27812TIP3 H140010 10.540 11.099 1.788 -3.2824 -1.6683 -0.5505 27812TIP3 H240011 10.579 10.959 1.748 -0.2116 -0.4576 -2.1619 27813TIP3 OH240012 7.939 6.939 1.118 -0.4071 0.6203 0.0529 27813TIP3 H140013 8.019 6.904 1.077 -0.6162 0.0910 0.0885 27813TIP3 H240014 7.967 7.021 1.158 0.3301 0.0307 0.7982 27814TIP3 OH240015 10.098 7.727 12.815 -0.1857 0.5270 -0.4227 27814TIP3 H140016 10.144 7.794 12.766 2.7040 -0.2353 1.0139 27814TIP3 H240017 10.160 7.654 12.822 -2.0604 -1.0956 0.6776 27815TIP3 OH240018 8.613 11.649 1.352 -0.4084 -0.5631 -0.2490 27815TIP3 H140019 8.616 11.688 1.265 1.9776 -0.4044 -0.1539 27815TIP3 H240020 8.654 11.714 1.409 -1.8092 -0.7203 1.0053 27816TIP3 OH240021 8.808 3.287 9.063 0.0902 -0.4590 -0.8575 27816TIP3 H140022 8.733 3.237 9.095 1.1441 -1.0633 0.7615 27816TIP3 H240023 8.799 3.373 9.104 0.0520 -0.3727 -1.0414 27817TIP3 OH240024 3.934 0.760 2.721 0.1327 0.5653 0.5239 27817TIP3 H140025 3.864 0.717 2.770 -1.3200 -2.9350 -3.9235 27817TIP3 H240026 4.014 0.712 2.745 -0.1650 0.3112 1.0105 27818TIP3 OH240027 7.045 1.351 12.900 -0.2290 -0.2744 0.1952 27818TIP3 H140028 7.008 1.286 12.840 0.3048 -2.3153 1.9554 27818TIP3 H240029 7.109 1.399 12.847 -0.1350 -1.6742 -1.0294 27819TIP3 OH240030 7.746 9.266 0.148 0.3088 0.2870 -0.0850 27819TIP3 H140031 7.676 9.287 0.209 -0.3568 -2.2304 0.1405 27819TIP3 H240032 7.809 9.216 0.200 0.9751 0.2723 -0.8821 27820TIP3 OH240033 11.726 4.169 12.254 0.0304 0.1501 0.3579 27820TIP3 H140034 11.782 4.107 12.207 -0.9687 -0.9738 0.6057 27820TIP3 H240035 11.769 4.254 12.241 0.3899 -0.2799 -1.6420 27821TIP3 OH240036 10.967 2.569 11.564 0.3752 0.2486 0.5385 27821TIP3 H140037 11.013 2.507 11.507 -1.3943 -0.7336 0.1228 27821TIP3 H240038 10.932 2.635 11.504 -1.5679 -0.8352 0.3935 27822TIP3 OH240039 8.799 9.049 4.053 0.6366 -0.0584 -0.4065 27822TIP3 H140040 8.890 9.061 4.079 0.3379 -0.3947 0.8882 27822TIP3 H240041 8.752 9.123 4.092 0.0158 -1.1272 1.0033 27823TIP3 OH240042 11.011 6.525 10.512 0.0806 -0.0825 -0.3413 27823TIP3 H140043 11.077 6.495 10.450 -0.3944 0.0884 -0.9351 27823TIP3 H240044 11.046 6.608 10.545 -0.3374 0.5613 -1.4730 27824TIP3 OH240045 8.569 4.894 3.634 0.1229 -0.5532 -0.5586 27824TIP3 H140046 8.513 4.845 3.574 -0.4543 1.3272 -1.6687 27824TIP3 H240047 8.593 4.973 3.585 -0.3941 1.0913 1.6802 27825TIP3 OH240048 4.055 4.918 8.860 -0.0501 -0.4606 -0.6032 27825TIP3 H140049 4.073 4.868 8.780 -1.7049 -0.9940 -0.6796 27825TIP3 H240050 4.115 4.881 8.925 0.3052 -1.0244 -1.2317 27826TIP3 OH240051 9.113 2.904 8.403 0.3472 -0.1616 0.0466 27826TIP3 H140052 9.185 2.908 8.340 1.6478 2.5315 1.5430 27826TIP3 H240053 9.051 2.843 8.363 2.6083 -1.2436 -2.1654 27827TIP3 OH240054 8.251 8.339 11.090 0.0823 0.2362 0.0662 27827TIP3 H140055 8.338 8.359 11.124 0.4703 -1.0113 -0.1409 27827TIP3 H240056 8.192 8.356 11.163 0.9486 -2.9958 1.7180 27828TIP3 OH240057 3.225 9.559 4.384 -0.2153 -0.5657 -0.2628 27828TIP3 H140058 3.302 9.616 4.376 -0.6272 -0.1258 -1.1972 27828TIP3 H240059 3.227 9.506 4.304 -0.3138 -1.2775 0.2005 27829TIP3 OH240060 6.860 5.601 10.066 -0.0328 0.5403 0.1669 27829TIP3 H140061 6.895 5.516 10.094 -2.0903 0.4292 2.8432 27829TIP3 H240062 6.887 5.662 10.134 -1.8481 1.1638 0.3985 27830TIP3 OH240063 11.806 10.730 3.281 -0.5190 0.1712 0.0997 27830TIP3 H140064 11.832 10.647 3.241 -1.5885 0.4603 -1.2711 27830TIP3 H240065 11.884 10.785 3.277 0.6792 -1.2004 2.4182 27831TIP3 OH240066 8.787 4.855 4.477 -0.5988 -0.0964 0.4389 27831TIP3 H140067 8.800 4.943 4.510 -0.3781 -0.0627 0.2674 27831TIP3 H240068 8.692 4.846 4.467 -0.5974 0.2719 0.0511 27832TIP3 OH240069 4.175 0.409 4.471 -0.1946 -0.0557 -0.1327 27832TIP3 H140070 4.199 0.441 4.384 0.5449 1.2843 0.5140 27832TIP3 H240071 4.255 0.365 4.502 0.1854 1.0739 0.5513 27833TIP3 OH240072 6.836 11.440 9.645 -0.1754 0.2281 -0.0012 27833TIP3 H140073 6.857 11.533 9.649 -1.3546 0.6537 -2.2211 27833TIP3 H240074 6.752 11.432 9.690 -0.7095 0.5066 -0.9068 27834TIP3 OH240075 3.011 9.604 2.039 0.0711 0.1449 0.8845 27834TIP3 H140076 2.935 9.552 2.067 0.2123 -0.8057 -0.3667 27834TIP3 H240077 3.000 9.611 1.944 1.7551 -0.3463 0.6272 27835TIP3 OH240078 8.487 9.336 8.966 -0.4729 -0.1782 -0.4956 27835TIP3 H140079 8.532 9.403 8.913 0.0046 -0.5684 -0.5908 27835TIP3 H240080 8.445 9.279 8.901 -0.7129 -0.0855 -0.4207 27836TIP3 OH240081 9.162 3.967 2.528 -0.0534 -0.2386 -0.0268 27836TIP3 H140082 9.187 3.934 2.615 -2.1368 0.4465 0.8950 27836TIP3 H240083 9.194 3.901 2.467 -1.4305 -2.4789 1.5374 27837TIP3 OH240084 1.793 9.185 8.734 0.3323 -0.0451 0.0189 27837TIP3 H140085 1.759 9.130 8.804 -1.7134 -0.4976 -1.2137 27837TIP3 H240086 1.822 9.123 8.667 1.7716 0.3765 0.2325 27838TIP3 OH240087 4.063 7.801 4.438 0.4593 0.0530 -0.4421 27838TIP3 H140088 4.082 7.879 4.490 1.2308 -0.0957 -0.4996 27838TIP3 H240089 4.111 7.731 4.482 -2.3745 -1.0105 1.2997 27839TIP3 OH240090 11.605 6.060 2.117 0.3551 -0.3130 0.3345 27839TIP3 H140091 11.674 6.123 2.139 1.1727 -0.9052 -0.4988 27839TIP3 H240092 11.543 6.110 2.064 0.0563 0.2515 1.1800 27840TIP3 OH240093 5.440 10.035 3.640 -0.2427 -0.7298 -0.0368 27840TIP3 H140094 5.383 10.107 3.613 0.1258 -0.8791 -1.3278 27840TIP3 H240095 5.488 10.011 3.560 0.1713 -1.9284 0.5332 27841TIP3 OH240096 11.418 0.514 12.720 0.0294 -0.9380 0.2687 27841TIP3 H140097 11.400 0.519 12.814 -1.8187 0.5523 -0.0987 27841TIP3 H240098 11.484 0.581 12.704 1.2900 -2.0485 0.6568 27842TIP3 OH240099 3.160 0.393 4.039 -0.5562 0.0960 0.3522 27842TIP3 H140100 3.224 0.322 4.036 0.7012 1.2121 -0.2034 27842TIP3 H240101 3.083 0.358 3.994 0.9903 -0.0519 -2.4005 27843TIP3 OH240102 1.501 2.035 11.762 0.2649 0.3936 0.8996 27843TIP3 H140103 1.440 2.094 11.717 -0.5736 -0.7768 0.4651 27843TIP3 H240104 1.467 1.948 11.745 2.3353 -0.3470 0.2271 27844TIP3 OH240105 8.195 9.082 9.844 -0.3682 0.4212 0.5491 27844TIP3 H140106 8.201 9.071 9.939 0.4843 0.1324 0.4754 27844TIP3 H240107 8.273 9.038 9.810 0.1131 1.7565 -0.1795 27845TIP3 OH240108 4.679 11.847 0.188 0.2631 0.1826 0.1152 27845TIP3 H140109 4.760 11.836 0.238 0.4852 -0.0693 -0.2952 27845TIP3 H240110 4.626 11.770 0.211 -1.0759 1.7148 2.5944 27846TIP3 OH240111 8.797 1.626 9.738 -0.3499 0.2674 0.7142 27846TIP3 H140112 8.793 1.648 9.831 0.4734 -0.0181 0.8316 27846TIP3 H240113 8.773 1.534 9.734 0.2838 0.0913 0.7416 27847TIP3 OH240114 7.794 9.614 12.260 -0.2474 0.2315 0.9628 27847TIP3 H140115 7.795 9.590 12.167 -0.9794 -1.1110 1.2642 27847TIP3 H240116 7.773 9.532 12.305 3.5365 -0.0469 2.6033 27848TIP3 OH240117 1.516 5.021 11.741 0.2506 0.2746 -0.1173 27848TIP3 H140118 1.459 4.958 11.698 1.5598 -0.6192 -0.6173 27848TIP3 H240119 1.595 5.023 11.687 1.2662 0.4014 1.3048 27849TIP3 OH240120 7.682 1.345 4.442 0.6724 -0.3223 -0.4216 27849TIP3 H140121 7.597 1.390 4.447 0.8659 -0.0734 2.4757 27849TIP3 H240122 7.676 1.277 4.509 1.6576 -2.4399 -2.3700 27850TIP3 OH240123 11.383 2.096 10.764 -0.3234 -0.0645 -0.1331 27850TIP3 H140124 11.332 2.175 10.782 0.4665 0.3517 0.3065 27850TIP3 H240125 11.375 2.083 10.670 -0.6558 0.3954 -0.1690 27851TIP3 OH240126 2.748 8.820 0.036 0.2456 0.0006 -0.1513 27851TIP3 H140127 2.679 8.760 0.064 0.1022 -0.9122 -2.3155 27851TIP3 H240128 2.701 8.899 0.008 0.4549 1.4651 3.1140 27852TIP3 OH240129 1.448 5.425 1.774 0.5030 0.0736 -0.6465 27852TIP3 H140130 1.463 5.463 1.687 0.3723 -1.2606 -1.2865 27852TIP3 H240131 1.381 5.358 1.759 0.4421 -0.1419 0.5060 27853TIP3 OH240132 5.948 10.710 10.130 0.8887 -0.1159 -0.1546 27853TIP3 H140133 5.873 10.769 10.129 -0.8515 -2.1173 -3.7066 27853TIP3 H240134 5.999 10.734 10.053 1.4117 -1.7437 -0.3524 27854TIP3 OH240135 0.580 1.155 12.187 -0.1202 0.2094 -0.0138 27854TIP3 H140136 0.651 1.147 12.123 0.1654 0.5932 0.2529 27854TIP3 H240137 0.596 1.238 12.230 -0.6402 0.2149 0.1680 27855TIP3 OH240138 4.686 6.921 2.122 0.6250 -0.1179 0.1967 27855TIP3 H140139 4.613 6.907 2.183 0.5496 -0.9861 -0.0871 27855TIP3 H240140 4.682 7.015 2.102 -1.8044 -0.4645 -1.4936 27856TIP3 OH240141 2.695 10.341 8.783 -0.0603 -0.2593 0.0182 27856TIP3 H140142 2.761 10.407 8.763 -0.1101 -0.6491 -1.5933 27856TIP3 H240143 2.639 10.382 8.850 0.5273 0.9047 -0.1779 27857TIP3 OH240144 11.607 2.247 1.531 -0.2996 -0.2178 0.0605 27857TIP3 H140145 11.583 2.336 1.506 -0.0813 0.2431 1.3758 27857TIP3 H240146 11.571 2.237 1.620 2.0528 -0.4333 1.0552 27858TIP3 OH240147 4.663 5.646 3.612 -0.0327 -0.4093 0.3917 27858TIP3 H140148 4.745 5.605 3.638 1.3314 2.0479 0.2887 27858TIP3 H240149 4.682 5.685 3.526 -1.1024 0.6724 0.6097 27859TIP3 OH240150 8.194 5.775 11.862 0.2975 -0.7932 0.1450 27859TIP3 H140151 8.143 5.849 11.894 -0.1717 -0.3984 -1.4165 27859TIP3 H240152 8.249 5.812 11.793 -1.7692 -2.2511 -2.4881 27860TIP3 OH240153 8.523 8.603 0.045 -0.3292 0.2272 -0.1781 27860TIP3 H140154 8.595 8.602 0.108 0.9076 -0.7301 -1.5396 27860TIP3 H240155 8.514 8.696 0.021 0.2971 0.3859 0.1780 27861TIP3 OH240156 9.568 9.416 3.601 -0.1415 -0.3273 0.4702 27861TIP3 H140157 9.508 9.490 3.596 1.7940 1.3278 0.3495 27861TIP3 H240158 9.518 9.341 3.567 -1.8290 1.1329 -0.4023 27862TIP3 OH240159 6.240 5.434 12.675 0.1327 -0.0677 -0.0909 27862TIP3 H140160 6.225 5.340 12.685 -0.4312 -0.0680 -0.8577 27862TIP3 H240161 6.259 5.464 12.764 0.9963 -1.0128 0.0700 27863TIP3 OH240162 0.381 7.255 0.123 0.1076 -0.1345 -0.4372 27863TIP3 H140163 0.365 7.316 0.196 2.3349 -0.9156 0.7904 27863TIP3 H240164 0.452 7.296 0.074 1.0215 -1.2959 -0.1083 27864TIP3 OH240165 11.437 3.449 3.995 -0.3222 -0.2415 0.4462 27864TIP3 H140166 11.514 3.441 4.052 -0.8519 -0.9381 1.0951 27864TIP3 H240167 11.416 3.359 3.970 -0.0654 0.0587 -0.9258 27865TIP3 OH240168 2.094 8.854 9.111 0.3405 0.0675 -0.2546 27865TIP3 H140169 2.064 8.938 9.077 -0.7755 -0.4108 -0.4932 27865TIP3 H240170 2.029 8.791 9.081 0.8138 -0.7910 0.4649 27866TIP3 OH240171 9.548 9.085 0.644 -0.4133 0.3456 0.5806 27866TIP3 H140172 9.618 9.062 0.705 0.4735 -1.8031 -1.0905 27866TIP3 H240173 9.590 9.142 0.579 -0.6502 0.4747 0.5389 27867TIP3 OH240174 5.191 8.782 3.328 0.1235 -0.0035 0.1693 27867TIP3 H140175 5.190 8.690 3.301 1.9735 -0.0067 -0.0115 27867TIP3 H240176 5.099 8.807 3.332 -0.5708 -2.4351 2.2452 27868TIP3 OH240177 1.156 10.669 2.895 -0.2846 -0.4684 0.3907 27868TIP3 H140178 1.088 10.669 2.962 -0.5397 -1.3360 0.1445 27868TIP3 H240179 1.228 10.718 2.934 -1.1474 0.7292 0.5426 27869TIP3 OH240180 1.566 6.499 12.684 0.3137 0.1481 0.1169 27869TIP3 H140181 1.605 6.431 12.739 -0.3187 -0.7040 -0.4537 27869TIP3 H240182 1.527 6.561 12.745 0.7265 -0.1137 0.6460 27870TIP3 OH240183 3.610 11.615 10.377 0.8932 0.5114 -0.7786 27870TIP3 H140184 3.643 11.612 10.466 -1.0193 0.8331 -0.0009 27870TIP3 H240185 3.605 11.708 10.355 -1.4331 0.6267 -0.0375 27871TIP3 OH240186 10.753 6.782 1.058 -0.0419 -0.1547 0.0176 27871TIP3 H140187 10.725 6.871 1.081 -0.2141 -0.4375 0.9866 27871TIP3 H240188 10.723 6.770 0.968 1.6324 1.4265 -0.8150 27872TIP3 OH240189 1.818 5.111 4.703 0.2887 0.0300 0.0645 27872TIP3 H140190 1.750 5.064 4.655 0.6579 -0.7333 0.2695 27872TIP3 H240191 1.888 5.047 4.713 1.5147 1.1147 -1.1265 27873TIP3 OH240192 9.753 10.129 12.793 0.4715 0.4032 -0.5872 27873TIP3 H140193 9.786 10.050 12.837 -0.7964 0.1250 -0.0883 27873TIP3 H240194 9.807 10.137 12.715 0.8829 -0.7377 -0.4386 27874TIP3 OH240195 5.612 5.852 2.625 -0.4626 0.0017 0.1128 27874TIP3 H140196 5.611 5.893 2.538 -0.2750 1.1492 0.6344 27874TIP3 H240197 5.611 5.925 2.686 -2.8578 -0.7756 1.1368 27875TIP3 OH240198 3.533 3.206 12.972 0.4499 -0.4182 -0.0308 27875TIP3 H140199 3.520 3.124 12.925 1.7736 -0.5222 -0.2591 27875TIP3 H240200 3.588 3.259 12.915 -0.4972 0.7047 0.0542 27876TIP3 OH240201 3.117 9.177 9.397 0.0904 0.7585 -0.3092 27876TIP3 H140202 3.190 9.164 9.456 -0.3393 -0.4756 -0.0240 27876TIP3 H240203 3.109 9.272 9.389 2.5762 0.9679 -1.4390 27877TIP3 OH240204 9.660 5.561 11.777 0.6309 0.0441 -0.6729 27877TIP3 H140205 9.620 5.557 11.864 0.9579 -0.6972 -0.5487 27877TIP3 H240206 9.730 5.626 11.785 1.5351 -0.9698 0.0035 27878TIP3 OH240207 8.973 11.868 4.301 0.0836 -0.3985 0.2634 27878TIP3 H140208 8.903 11.820 4.345 0.0822 -0.3457 0.3188 27878TIP3 H240209 9.019 11.914 4.371 -1.8893 2.3201 -0.0351 27879TIP3 OH240210 10.561 11.223 2.438 -0.6076 -0.0035 -0.0075 27879TIP3 H140211 10.477 11.226 2.484 -0.3993 0.0263 0.3751 27879TIP3 H240212 10.559 11.140 2.391 -0.9078 0.0585 -0.1029 27880TIP3 OH240213 11.916 10.783 10.990 0.0977 -0.4764 -0.9142 27880TIP3 H140214 11.921 10.841 10.914 -0.6214 1.3602 0.3690 27880TIP3 H240215 11.833 10.805 11.032 1.5926 0.5072 1.8355 27881TIP3 OH240216 8.314 7.776 0.712 0.3242 -0.0581 -0.3549 27881TIP3 H140217 8.358 7.833 0.776 -1.0601 0.4276 0.1921 27881TIP3 H240218 8.266 7.836 0.655 1.3434 -0.5040 -1.7553 27882TIP3 OH240219 3.024 6.031 10.027 -0.1892 -0.1971 0.3526 27882TIP3 H140220 3.119 6.038 10.033 -0.2617 -0.2599 2.5617 27882TIP3 H240221 3.007 5.937 10.033 -0.3658 -0.4088 -2.1866 27883TIP3 OH240222 8.264 2.407 4.096 0.1216 -0.0262 -0.1883 27883TIP3 H140223 8.207 2.477 4.129 -1.0442 -0.0139 -2.1055 27883TIP3 H240224 8.353 2.440 4.110 -0.1769 -0.3273 3.5170 27884TIP3 OH240225 -0.027 4.352 9.349 0.3558 0.1258 -0.2252 27884TIP3 H140226 0.050 4.308 9.384 -0.8379 -1.2500 0.8043 27884TIP3 H240227 -0.022 4.340 9.255 1.9111 0.9738 -0.2750 27885TIP3 OH240228 9.199 6.687 9.606 -0.7666 -0.2489 0.2147 27885TIP3 H140229 9.180 6.766 9.555 0.3905 -0.8441 -1.1999 27885TIP3 H240230 9.289 6.663 9.581 -1.0938 -2.0111 0.5951 27886TIP3 OH240231 3.669 7.528 1.638 -0.4080 0.1433 -0.4709 27886TIP3 H140232 3.636 7.564 1.720 -2.9094 -2.0234 -0.3786 27886TIP3 H240233 3.656 7.433 1.647 2.4756 -0.5460 -2.0543 27887TIP3 OH240234 11.356 5.710 2.894 0.3291 0.1556 0.6142 27887TIP3 H140235 11.428 5.773 2.900 -1.1877 1.9404 0.6623 27887TIP3 H240236 11.380 5.641 2.956 1.8232 0.8607 0.8711 27888TIP3 OH240237 6.314 7.339 8.746 0.5122 0.0028 -0.2723 27888TIP3 H140238 6.258 7.416 8.732 0.9300 0.5888 1.1704 27888TIP3 H240239 6.260 7.279 8.798 1.0745 0.4102 0.7970 27889TIP3 OH240240 5.488 3.412 10.477 0.2977 0.2582 -0.2258 27889TIP3 H140241 5.577 3.414 10.441 0.1141 -0.5225 -0.7605 27889TIP3 H240242 5.465 3.504 10.490 1.5559 0.4289 0.8782 27890TIP3 OH240243 7.922 3.834 12.685 0.2787 0.0623 -0.4495 27890TIP3 H140244 7.918 3.930 12.688 -0.1910 0.0336 -0.0813 27890TIP3 H240245 7.947 3.808 12.774 -1.0190 -0.2188 -0.1552 27891TIP3 OH240246 5.292 0.459 2.990 -0.2665 -0.2352 -0.2044 27891TIP3 H140247 5.223 0.494 3.047 -0.2140 -0.4126 -0.0291 27891TIP3 H240248 5.274 0.497 2.904 0.3635 0.9783 0.1878 27892TIP3 OH240249 4.048 11.258 3.633 -0.1327 0.1828 0.0760 27892TIP3 H140250 4.021 11.349 3.630 0.0186 0.2105 -1.4877 27892TIP3 H240251 4.126 11.257 3.688 0.3810 1.1620 -0.6114 27893TIP3 OH240252 4.656 4.203 12.088 0.3290 -0.3490 -0.0066 27893TIP3 H140253 4.572 4.169 12.058 0.4621 0.6191 -1.6015 27893TIP3 H240254 4.663 4.173 12.178 -0.8161 -2.1129 -0.4579 27894TIP3 OH240255 5.953 0.322 10.233 0.3216 0.4281 0.2852 27894TIP3 H140256 5.911 0.319 10.148 -0.9726 -0.0250 0.9144 27894TIP3 H240257 5.921 0.402 10.274 0.8760 0.6083 0.3827 27895TIP3 OH240258 5.377 8.499 0.019 -0.6414 0.1955 0.5312 27895TIP3 H140259 5.375 8.458 0.106 2.2524 -2.7686 -0.5715 27895TIP3 H240260 5.294 8.476 -0.021 -1.0192 -0.5013 1.6726 27896TIP3 OH240261 1.102 6.962 2.028 0.1261 0.7064 -0.4552 27896TIP3 H140262 1.007 6.960 2.021 0.0624 1.1559 0.2660 27896TIP3 H240263 1.125 7.055 2.021 0.2960 0.9022 1.9851 27897TIP3 OH240264 5.237 11.537 3.749 0.4885 0.1069 -0.8492 27897TIP3 H140265 5.291 11.567 3.676 1.9420 -0.7176 -0.1485 27897TIP3 H240266 5.150 11.573 3.730 1.1396 1.0456 -2.2712 27898TIP3 OH240267 4.228 5.700 0.757 -0.5167 -0.0045 0.2956 27898TIP3 H140268 4.264 5.617 0.726 -1.8408 -0.3214 -0.4728 27898TIP3 H240269 4.226 5.755 0.679 -0.1960 0.5567 0.6795 27899TIP3 OH240270 0.189 5.618 4.704 0.1865 -0.0668 -0.2952 27899TIP3 H140271 0.153 5.558 4.769 0.0978 0.2489 -0.0503 27899TIP3 H240272 0.119 5.680 4.686 0.5639 0.4907 0.1104 27900TIP3 OH240273 5.025 8.384 3.507 0.0028 0.0180 0.0717 27900TIP3 H140274 4.934 8.365 3.528 0.1158 -0.8716 -0.2275 27900TIP3 H240275 5.073 8.369 3.588 0.1623 -1.5095 -0.2810 27901TIP3 OH240276 0.110 2.974 0.896 0.4200 -0.1937 0.4207 27901TIP3 H140277 0.065 3.034 0.955 0.3108 -1.3264 1.5204 27901TIP3 H240278 0.074 2.888 0.917 -0.4482 -0.5272 -2.0730 27902TIP3 OH240279 4.253 11.277 3.361 0.3076 -0.9898 0.0680 27902TIP3 H140280 4.284 11.303 3.448 -0.2920 1.2877 -0.3385 27902TIP3 H240281 4.157 11.282 3.368 0.2766 1.1317 -1.2146 27903TIP3 OH240282 0.995 7.335 2.919 0.2154 0.4032 -0.3769 27903TIP3 H140283 0.985 7.245 2.889 -0.7239 0.7196 -1.0606 27903TIP3 H240284 0.938 7.386 2.861 -0.1634 1.2800 0.7295 27904TIP3 OH240285 3.244 8.834 10.315 -0.6572 0.2839 0.4909 27904TIP3 H140286 3.184 8.761 10.302 0.2436 -0.5168 0.7217 27904TIP3 H240287 3.193 8.899 10.362 -2.0786 0.6445 -1.4292 27905TIP3 OH240288 2.423 7.495 3.198 0.2504 0.4902 0.4578 27905TIP3 H140289 2.444 7.507 3.105 3.0195 0.4570 1.0189 27905TIP3 H240290 2.471 7.564 3.243 0.7900 -0.8686 2.0676 27906TIP3 OH240291 7.963 11.352 11.477 -0.3838 -0.1512 0.3879 27906TIP3 H140292 7.890 11.406 11.507 -2.6407 -2.5104 -0.5271 27906TIP3 H240293 7.985 11.297 11.551 -1.5932 -1.4732 -0.1855 27907TIP3 OH240294 1.858 3.009 12.762 0.2342 -0.7624 -0.3020 27907TIP3 H140295 1.894 3.019 12.674 -0.6145 -0.6411 -0.6371 27907TIP3 H240296 1.779 3.063 12.762 1.1011 0.5851 1.0465 27908TIP3 OH240297 9.259 2.748 11.988 -0.1518 0.1937 -0.1317 27908TIP3 H140298 9.301 2.729 12.072 1.8049 0.7595 -0.9449 27908TIP3 H240299 9.300 2.687 11.927 -0.9306 0.3919 -0.8653 27909TIP3 OH240300 6.991 5.979 10.744 0.1610 -0.2684 0.0060 27909TIP3 H140301 7.027 5.897 10.779 0.8017 -0.3442 -0.7859 27909TIP3 H240302 6.919 6.001 10.803 0.7170 -0.7885 0.9063 27910TIP3 OH240303 11.300 6.529 8.986 -0.3949 0.1030 0.4125 27910TIP3 H140304 11.296 6.503 9.078 1.7342 0.0997 0.5709 27910TIP3 H240305 11.339 6.617 8.989 -1.6383 0.7058 -0.4395 27911TIP3 OH240306 10.553 10.735 1.360 -0.2438 -0.4130 -0.3744 27911TIP3 H140307 10.637 10.710 1.399 0.5592 1.7091 -0.5734 27911TIP3 H240308 10.551 10.831 1.369 -2.8739 -0.4529 0.0558 27912TIP3 OH240309 7.255 3.772 0.207 0.0435 0.2531 0.4648 27912TIP3 H140310 7.264 3.856 0.251 0.1076 0.1787 0.5926 27912TIP3 H240311 7.199 3.791 0.132 -0.2778 0.3287 0.7204 27913TIP3 OH240312 4.017 0.499 2.254 -0.1726 -0.0612 0.4403 27913TIP3 H140313 3.946 0.434 2.252 0.0639 -0.3144 -0.0995 27913TIP3 H240314 4.009 0.541 2.339 -1.9019 0.9603 -0.1681 27914TIP3 OH240315 2.574 1.474 9.924 0.2921 -0.1506 0.1086 27914TIP3 H140316 2.555 1.496 10.016 -0.8362 -0.6940 0.0309 27914TIP3 H240317 2.644 1.409 9.929 0.6129 0.2277 0.5594 27915TIP3 OH240318 4.781 3.340 12.217 0.1090 -0.1138 -0.4511 27915TIP3 H140319 4.743 3.392 12.287 -0.0447 -0.0313 -0.5950 27915TIP3 H240320 4.796 3.254 12.256 -0.6681 -0.2920 -0.5255 27916TIP3 OH240321 8.813 9.155 0.938 -0.3585 0.0253 0.3416 27916TIP3 H140322 8.748 9.118 0.879 0.5349 0.1125 -0.7254 27916TIP3 H240323 8.794 9.249 0.940 0.6895 0.3164 -1.2676 27917TIP3 OH240324 10.750 9.588 12.659 -0.2838 0.1263 0.2151 27917TIP3 H140325 10.738 9.613 12.568 0.2281 1.9814 0.6262 27917TIP3 H240326 10.665 9.605 12.700 -0.7664 -1.4784 -0.0429 27918TIP3 OH240327 11.878 11.811 0.601 -0.4780 0.2479 0.0449 27918TIP3 H140328 11.886 11.906 0.614 -1.4976 0.4641 -0.7712 27918TIP3 H240329 11.798 11.801 0.550 -0.7712 -1.1123 0.7332 27919TIP3 OH240330 11.382 5.083 1.471 0.1033 0.3364 -0.0952 27919TIP3 H140331 11.424 5.035 1.542 -1.1652 0.7870 1.0004 27919TIP3 H240332 11.322 5.020 1.430 0.9556 0.0277 -0.9123 27920TIP3 OH240333 7.092 3.173 1.230 -0.1781 0.9186 0.0253 27920TIP3 H140334 7.136 3.258 1.237 -0.0161 0.8788 -0.4819 27920TIP3 H240335 6.999 3.194 1.239 -0.4277 1.5722 -2.9948 27921TIP3 OH240336 0.075 3.415 11.103 0.2301 0.0152 0.1537 27921TIP3 H140337 0.071 3.347 11.171 -0.9202 -0.0914 0.0009 27921TIP3 H240338 0.129 3.484 11.141 -0.7728 0.1635 1.3840 27922TIP3 OH240339 0.252 1.669 0.932 0.5569 -0.3689 -0.2463 27922TIP3 H140340 0.314 1.630 0.870 0.9116 -0.4476 0.1573 27922TIP3 H240341 0.260 1.616 1.011 -0.4167 -0.7124 -0.3685 27923TIP3 OH240342 1.083 2.159 2.699 -0.4858 -0.1213 0.5474 27923TIP3 H140343 1.112 2.210 2.623 -1.6831 0.2046 0.2918 27923TIP3 H240344 1.022 2.095 2.663 -1.3634 0.2912 1.2820 27924TIP3 OH240345 8.970 7.278 9.080 0.0014 -0.0205 0.0748 27924TIP3 H140346 8.960 7.325 8.997 0.9062 2.3967 1.2474 27924TIP3 H240347 9.064 7.258 9.085 0.4196 1.9912 1.5172 27925TIP3 OH240348 10.455 7.710 7.774 0.0027 -0.1612 0.4428 27925TIP3 H140349 10.363 7.721 7.752 -1.8513 -0.0801 6.4243 27925TIP3 H240350 10.486 7.798 7.795 2.2617 0.1024 -3.1210 27926TIP3 OH240351 11.327 3.920 3.258 0.1637 -0.4195 0.0415 27926TIP3 H140352 11.361 4.001 3.219 0.3738 -0.4765 0.1044 27926TIP3 H240353 11.329 3.856 3.186 3.3911 -1.3749 0.8059 27927TIP3 OH240354 9.962 2.236 8.467 0.4838 0.0749 0.3175 27927TIP3 H140355 9.874 2.203 8.446 -0.0157 1.0505 0.8018 27927TIP3 H240356 9.969 2.224 8.562 -0.0099 1.9967 0.6369 27928TIP3 OH240357 7.457 10.768 1.125 -0.0396 -0.1878 -0.0988 27928TIP3 H140358 7.498 10.682 1.117 1.4071 0.5785 -1.9700 27928TIP3 H240359 7.363 10.752 1.117 -0.0724 -1.8231 2.4931 27929TIP3 OH240360 7.787 8.540 3.060 0.1760 -0.2403 0.2686 27929TIP3 H140361 7.737 8.502 2.988 -0.2146 2.0703 -0.7722 27929TIP3 H240362 7.879 8.532 3.033 0.0255 0.7454 -0.6228 27930TIP3 OH240363 5.279 4.811 8.243 0.0840 -0.0818 0.7949 27930TIP3 H140364 5.259 4.722 8.272 0.0907 -0.4477 -0.2867 27930TIP3 H240365 5.207 4.864 8.276 0.4214 -0.3563 2.0338 27931TIP3 OH240366 2.386 6.068 10.396 0.0986 -0.2640 -0.4371 27931TIP3 H140367 2.418 5.998 10.339 0.1748 -2.1293 1.7537 27931TIP3 H240368 2.434 6.056 10.478 -0.1819 2.1557 0.1397 27932TIP3 OH240369 1.363 8.433 10.380 -0.5436 -0.6489 0.1195 27932TIP3 H140370 1.282 8.384 10.365 -0.8806 -0.3863 1.0090 27932TIP3 H240371 1.368 8.493 10.306 -0.2586 -1.8207 -0.8482 27933TIP3 OH240372 5.712 7.225 8.065 -0.1255 0.1466 -0.6766 27933TIP3 H140373 5.756 7.290 8.010 1.0780 1.1696 1.3622 27933TIP3 H240374 5.725 7.257 8.154 -0.8289 -2.1230 0.3072 27934TIP3 OH240375 1.250 6.012 10.409 0.2949 -0.1402 0.1863 27934TIP3 H140376 1.175 6.070 10.415 0.3179 -0.1990 1.3948 27934TIP3 H240377 1.221 5.940 10.354 0.4327 1.2326 -1.7885 27935TIP3 OH240378 7.599 2.234 1.853 0.2171 -0.5500 -0.3730 27935TIP3 H140379 7.652 2.219 1.774 1.0249 1.9741 -0.4076 27935TIP3 H240380 7.637 2.176 1.919 2.1403 0.1565 -0.8041 27936TIP3 OH240381 3.619 4.401 2.205 0.3934 -0.3904 -0.1848 27936TIP3 H140382 3.699 4.453 2.191 0.2183 -0.0489 0.0617 27936TIP3 H240383 3.631 4.323 2.151 -0.2208 0.8175 -2.1415 27937TIP3 OH240384 8.014 4.741 11.189 0.3766 -0.4429 -0.9468 27937TIP3 H140385 7.996 4.823 11.235 -0.4989 -1.4038 0.4922 27937TIP3 H240386 7.968 4.749 11.106 1.9968 1.3382 -1.7467 27938TIP3 OH240387 7.527 1.544 9.005 0.3064 -0.1744 -0.2362 27938TIP3 H140388 7.477 1.622 9.030 0.1894 -0.8230 1.7363 27938TIP3 H240389 7.619 1.568 9.020 0.3546 -0.0802 -0.6598 27939TIP3 OH240390 6.767 8.535 4.654 -0.5967 0.4308 0.4923 27939TIP3 H140391 6.829 8.608 4.645 -1.5035 1.1382 -0.2357 27939TIP3 H240392 6.819 8.465 4.694 0.5203 1.1877 0.4360 27940TIP3 OH240393 9.875 4.079 9.397 0.6329 -0.1176 -0.1341 27940TIP3 H140394 9.812 4.145 9.369 0.6691 -0.6728 -1.6070 27940TIP3 H240395 9.959 4.110 9.362 0.6177 -1.0222 -1.0228 27941TIP3 OH240396 1.331 6.080 0.995 -0.5715 0.1374 -0.3337 27941TIP3 H140397 1.264 6.029 1.041 -1.6884 0.9046 -1.0980 27941TIP3 H240398 1.394 6.014 0.966 -1.1049 -0.6210 0.1764 27942TIP3 OH240399 2.032 9.098 0.054 -0.3969 -0.8383 -0.3136 27942TIP3 H140400 2.097 9.034 0.085 -1.3617 -1.9356 -0.4976 27942TIP3 H240401 2.051 9.108 -0.039 0.1824 -0.3256 -0.1478 27943TIP3 OH240402 2.123 10.500 10.580 0.2951 0.0477 0.1215 27943TIP3 H140403 2.079 10.562 10.638 0.7104 -1.4739 2.1999 27943TIP3 H240404 2.091 10.414 10.609 2.2429 -0.9041 -0.3770 27944TIP3 OH240405 4.784 0.001 9.876 -0.1346 -0.1065 0.6587 27944TIP3 H140406 4.846 0.055 9.923 0.1066 -0.4189 0.7035 27944TIP3 H240407 4.817 -0.002 9.786 -0.0694 -0.2932 0.6884 27945TIP3 OH240408 0.286 0.647 12.718 -0.1514 -0.2600 -0.2287 27945TIP3 H140409 0.236 0.674 12.641 0.5760 -1.2121 -1.0761 27945TIP3 H240410 0.305 0.728 12.764 -0.7890 0.3109 -0.9408 27946TIP3 OH240411 2.602 2.339 2.724 0.4074 -0.3929 -0.2386 27946TIP3 H140412 2.526 2.377 2.681 -0.5436 -0.9844 0.8607 27946TIP3 H240413 2.585 2.245 2.724 -0.1788 -0.3839 2.2810 27947TIP3 OH240414 11.337 6.295 1.231 -0.4258 -0.1907 -0.7766 27947TIP3 H140415 11.413 6.276 1.286 -0.3975 -1.0586 -1.1029 27947TIP3 H240416 11.268 6.239 1.266 -0.6160 -0.1956 -1.1567 27948TIP3 OH240417 11.264 10.738 10.230 0.2654 -0.1215 -0.2443 27948TIP3 H140418 11.209 10.780 10.296 -0.5185 -2.2417 0.5556 27948TIP3 H240419 11.201 10.696 10.170 0.9662 -1.4235 -0.1151 27949TIP3 OH240420 0.551 6.626 11.049 -0.4143 0.5388 0.2506 27949TIP3 H140421 0.477 6.580 11.009 0.8015 -0.8245 -0.5023 27949TIP3 H240422 0.513 6.708 11.082 -2.0396 0.3527 -1.0407 27950TIP3 OH240423 4.446 0.634 10.343 -0.3734 0.0459 0.0938 27950TIP3 H140424 4.436 0.719 10.301 -0.5978 0.3608 0.7796 27950TIP3 H240425 4.489 0.579 10.276 0.7043 0.9726 -0.0075 27951TIP3 OH240426 3.617 6.128 1.883 0.3103 0.1987 0.8350 27951TIP3 H140427 3.699 6.078 1.889 -0.0981 -0.3287 2.4214 27951TIP3 H240428 3.559 6.088 1.948 -0.2516 2.3418 1.7491 27952TIP3 OH240429 6.549 3.752 12.842 0.1258 0.0401 0.0215 27952TIP3 H140430 6.578 3.826 12.790 0.2486 -0.5470 -0.7642 27952TIP3 H240431 6.459 3.774 12.867 0.4559 0.8344 0.5289 27953TIP3 OH240432 2.930 10.309 1.990 -0.0660 0.2290 -0.5778 27953TIP3 H140433 3.018 10.278 1.969 0.6691 1.4117 0.6070 27953TIP3 H240434 2.884 10.230 2.020 0.7104 -0.3414 -0.8473 27954TIP3 OH240435 6.108 2.074 1.446 0.5890 -0.6356 -0.1695 27954TIP3 H140436 6.050 2.142 1.480 0.4445 -0.6743 -0.3391 27954TIP3 H240437 6.051 2.015 1.397 1.0155 0.4085 -2.0351 27955TIP3 OH240438 7.729 6.042 10.788 0.6202 -0.9676 -0.5556 27955TIP3 H140439 7.736 6.128 10.747 0.1173 -0.1193 1.0498 27955TIP3 H240440 7.814 6.001 10.773 1.3460 0.3483 -0.2390 27956TIP3 OH240441 10.321 4.388 11.451 -0.0758 -0.3037 0.3528 27956TIP3 H140442 10.296 4.476 11.479 1.4260 -0.2693 1.6721 27956TIP3 H240443 10.369 4.401 11.369 -0.1877 0.0704 0.3476 27957TIP3 OH240444 11.520 5.525 11.444 -0.1720 -0.5006 -0.7968 27957TIP3 H140445 11.515 5.451 11.505 1.2782 -0.7198 -0.9007 27957TIP3 H240446 11.432 5.562 11.443 -0.6138 -1.4792 0.1983 27958TIP3 OH240447 2.437 3.092 0.822 -0.4246 -0.0764 -0.6306 27958TIP3 H140448 2.465 3.010 0.863 -2.1236 -0.1403 0.5104 27958TIP3 H240449 2.356 3.069 0.775 0.0155 0.6021 -1.7701 27959TIP3 OH240450 9.768 4.238 2.283 -0.4743 -0.0169 -0.5773 27959TIP3 H140451 9.770 4.247 2.188 1.1325 -1.3283 -0.7110 27959TIP3 H240452 9.766 4.327 2.316 -0.2469 0.4666 -1.8317 27960TIP3 OH240453 10.732 6.123 10.437 0.6308 -0.3179 0.3919 27960TIP3 H140454 10.818 6.166 10.441 0.6139 -0.1127 -0.9492 27960TIP3 H240455 10.670 6.194 10.424 0.2611 -0.4765 1.2658 27961TIP3 OH240456 1.814 5.864 9.544 -0.4475 -0.8226 -0.0913 27961TIP3 H140457 1.895 5.819 9.522 1.5524 2.3611 -0.0014 27961TIP3 H240458 1.804 5.931 9.476 -1.2804 0.8079 1.5372 27962TIP3 OH240459 10.456 1.063 0.517 0.2358 0.4170 -0.1964 27962TIP3 H140460 10.463 1.149 0.559 0.0263 0.5758 -0.4770 27962TIP3 H240461 10.419 1.006 0.584 0.9692 0.3966 0.1889 27963TIP3 OH240462 4.056 9.773 3.125 0.4182 -0.5191 -0.7774 27963TIP3 H140463 3.986 9.743 3.067 -2.0586 0.9556 1.2387 27963TIP3 H240464 4.082 9.858 3.091 -2.3003 1.1978 1.0547 27964TIP3 OH240465 6.428 4.025 4.038 0.3108 -0.4356 0.2662 27964TIP3 H140466 6.459 4.083 4.108 0.7241 -1.3264 0.8314 27964TIP3 H240467 6.379 3.957 4.084 -0.6077 -0.2692 -0.4377 27965TIP3 OH240468 9.483 9.442 1.903 0.4226 0.4769 0.1320 27965TIP3 H140469 9.495 9.414 1.994 0.7922 -0.0554 -0.0759 27965TIP3 H240470 9.435 9.369 1.862 2.0579 -0.2286 -0.6096 27966TIP3 OH240471 0.425 1.233 3.384 0.0087 0.2009 -0.4154 27966TIP3 H140472 0.389 1.151 3.417 1.2583 -1.2314 -2.4206 27966TIP3 H240473 0.515 1.236 3.418 0.0397 0.6504 -0.5245 27967TIP3 OH240474 3.908 3.782 1.400 -0.2192 -0.7415 -0.5703 27967TIP3 H140475 3.817 3.802 1.420 -0.3415 -1.0817 -0.7654 27967TIP3 H240476 3.923 3.697 1.441 1.0368 0.8018 2.4414 27968TIP3 OH240477 1.470 8.792 2.915 0.0433 0.4115 0.2506 27968TIP3 H140478 1.452 8.775 3.007 0.8972 0.0819 0.3665 27968TIP3 H240479 1.483 8.887 2.910 -0.8775 0.5514 0.2991 27969TIP3 OH240480 10.547 1.183 2.550 -0.2419 0.2761 0.4883 27969TIP3 H140481 10.454 1.171 2.568 -0.1135 -1.7105 -0.0201 27969TIP3 H240482 10.550 1.227 2.464 -0.7078 -0.2931 0.1800 27970TIP3 OH240483 8.699 11.750 9.507 -0.0035 -0.5206 0.2678 27970TIP3 H140484 8.637 11.677 9.501 1.5552 -1.9035 0.1310 27970TIP3 H240485 8.780 11.715 9.470 0.6724 1.4614 -0.2291 27971TIP3 OH240486 9.633 9.146 3.243 -0.0153 0.3149 -0.0967 27971TIP3 H140487 9.676 9.163 3.326 -1.9515 0.6035 0.9159 27971TIP3 H240488 9.597 9.058 3.252 -2.1465 1.1499 0.3368 27972TIP3 OH240489 2.970 0.615 3.809 0.2677 0.1795 0.4506 27972TIP3 H140490 2.918 0.652 3.738 -0.0282 -1.3095 -0.1423 27972TIP3 H240491 2.914 0.624 3.886 -1.0895 -1.7243 -0.2410 27973TIP3 OH240492 0.646 9.698 0.392 -0.5972 0.1737 0.8028 27973TIP3 H140493 0.586 9.661 0.457 -0.2127 0.1060 1.1176 27973TIP3 H240494 0.705 9.626 0.370 -1.1375 -0.0106 -0.1244 27974TIP3 OH240495 2.615 11.891 3.327 0.3695 -0.0277 -0.2802 27974TIP3 H140496 2.522 11.891 3.353 -0.3808 -0.7956 -2.6764 27974TIP3 H240497 2.627 11.973 3.280 0.8116 -0.1063 -0.3063 27975TIP3 OH240498 0.736 7.805 11.454 -0.0416 -0.0980 0.0483 27975TIP3 H140499 0.801 7.842 11.394 2.2886 -1.9202 1.2963 27975TIP3 H240500 0.706 7.726 11.409 -1.9092 0.9666 -0.7387 27976TIP3 OH240501 9.475 7.227 11.270 0.3690 0.4422 -0.4949 27976TIP3 H140502 9.435 7.142 11.290 -1.4008 1.7353 2.0621 27976TIP3 H240503 9.421 7.263 11.200 0.1569 0.0715 -0.5258 27977TIP3 OH240504 3.056 7.004 12.014 -1.0715 0.1297 0.3179 27977TIP3 H140505 3.141 6.959 12.022 0.5904 2.1566 -3.3233 27977TIP3 H240506 2.994 6.933 11.997 0.5388 -1.2172 -0.3439 27978TIP3 OH240507 3.261 3.979 2.327 -0.5471 -0.0820 -0.2220 27978TIP3 H140508 3.234 3.988 2.235 -1.2875 -1.7069 -0.1842 27978TIP3 H240509 3.229 4.059 2.369 1.4844 1.6396 -1.7188 27979TIP3 OH240510 11.192 1.442 1.761 -0.1147 -0.6875 0.2241 27979TIP3 H140511 11.106 1.462 1.797 -0.3804 0.3815 -0.9058 27979TIP3 H240512 11.173 1.406 1.674 0.5425 1.9159 -1.1260 27980TIP3 OH240513 0.341 0.557 11.937 0.2775 -1.1359 0.8245 27980TIP3 H140514 0.310 0.537 11.848 -0.9819 -1.9956 1.4319 27980TIP3 H240515 0.434 0.534 11.935 1.6197 3.3229 -1.6262 27981TIP3 OH240516 5.637 9.475 3.835 0.2394 -0.1591 0.5517 27981TIP3 H140517 5.698 9.435 3.773 -0.3301 -2.1745 1.2280 27981TIP3 H240518 5.687 9.481 3.917 -0.3798 -1.7363 1.0845 27982TIP3 OH240519 2.031 2.267 3.713 -0.5795 -0.2836 -0.2047 27982TIP3 H140520 1.993 2.222 3.637 -1.4040 -1.1931 0.7124 27982TIP3 H240521 2.088 2.202 3.753 0.7331 0.5570 -0.6542 27983TIP3 OH240522 6.515 4.081 8.595 0.3411 -0.0904 -0.1759 27983TIP3 H140523 6.602 4.093 8.633 -0.1202 -0.2119 0.9615 27983TIP3 H240524 6.465 4.035 8.662 -0.5596 -0.1667 -0.8722 27984TIP3 OH240525 9.511 2.797 0.813 0.0900 -0.3849 -0.5105 27984TIP3 H140526 9.602 2.805 0.784 0.4312 -0.2068 0.5407 27984TIP3 H240527 9.515 2.812 0.908 -1.3584 2.3841 -0.7517 27985TIP3 OH240528 7.439 6.278 12.561 -0.1241 0.6053 0.2078 27985TIP3 H140529 7.399 6.221 12.495 1.1730 -1.4552 1.1097 27985TIP3 H240530 7.496 6.336 12.510 -0.6904 0.4386 -0.6460 27986TIP3 OH240531 4.353 2.258 0.591 0.1047 0.0278 -0.7113 27986TIP3 H140532 4.257 2.268 0.590 -0.4146 -3.6845 -1.4202 27986TIP3 H240533 4.372 2.201 0.517 2.8623 0.2474 -0.2837 27987TIP3 OH240534 11.845 9.168 11.935 -0.6845 0.3577 -0.4527 27987TIP3 H140535 11.752 9.176 11.916 -0.8708 0.8754 0.6214 27987TIP3 H240536 11.850 9.103 12.006 -0.2728 0.6867 -0.1739 27988TIP3 OH240537 9.621 11.550 12.785 -0.1561 0.2527 -0.0526 27988TIP3 H140538 9.615 11.468 12.834 -0.9824 0.5015 0.2703 27988TIP3 H240539 9.641 11.523 12.695 -1.0100 -0.3424 -0.0724 27989TIP3 OH240540 7.859 5.221 2.281 -0.4259 0.3204 0.4260 27989TIP3 H140541 7.804 5.216 2.359 0.2173 1.5509 0.9857 27989TIP3 H240542 7.811 5.277 2.221 -0.2375 0.6083 0.5395 27990TIP3 OH240543 5.152 4.126 8.545 0.6238 0.3853 -0.3263 27990TIP3 H140544 5.167 4.162 8.458 1.1238 -1.5340 -1.0993 27990TIP3 H240545 5.058 4.108 8.547 0.6000 0.4939 -0.4524 27991TIP3 OH240546 1.019 8.126 1.442 -0.2479 0.0792 0.1561 27991TIP3 H140547 1.074 8.048 1.442 -2.3077 -1.4995 1.2364 27991TIP3 H240548 1.067 8.189 1.496 0.0033 -1.6959 2.1799 27992TIP3 OH240549 9.798 6.248 9.811 0.2433 -0.3414 0.2303 27992TIP3 H140550 9.702 6.246 9.809 0.2671 -1.4004 -0.7615 27992TIP3 H240551 9.821 6.338 9.787 -0.4899 -0.5931 -1.5853 27993TIP3 OH240552 1.110 4.656 2.828 0.3992 0.1586 0.5045 27993TIP3 H140553 1.065 4.577 2.860 0.7839 -0.4442 -0.4089 27993TIP3 H240554 1.202 4.630 2.821 0.0328 -0.6826 -3.6707 27994TIP3 OH240555 6.039 10.380 11.636 -0.2682 -0.7678 -0.3584 27994TIP3 H140556 5.952 10.341 11.649 0.0269 -1.3033 0.0465 27994TIP3 H240557 6.086 10.360 11.717 0.2599 -0.5498 -0.6090 27995TIP3 OH240558 2.056 9.513 0.670 -1.0776 -0.2207 0.4770 27995TIP3 H140559 1.988 9.534 0.606 -0.0943 2.5048 0.2269 27995TIP3 H240560 2.136 9.505 0.618 -0.6580 -0.2301 1.1179 27996TIP3 OH240561 0.943 6.152 3.807 -0.2861 -0.4247 0.4155 27996TIP3 H140562 0.854 6.156 3.772 -0.9714 0.6775 2.1200 27996TIP3 H240563 0.938 6.086 3.876 0.7597 -1.7809 -0.7444 27997TIP3 OH240564 8.386 9.806 10.714 -0.1984 0.1109 0.5702 27997TIP3 H140565 8.331 9.877 10.745 1.8035 1.5069 1.1499 27997TIP3 H240566 8.335 9.764 10.645 -1.1120 2.7055 -0.4580 27998TIP3 OH240567 4.649 1.226 1.273 0.3448 0.1107 -0.2532 27998TIP3 H140568 4.701 1.151 1.302 -0.5537 -0.2057 0.5787 27998TIP3 H240569 4.612 1.198 1.189 -0.0508 -0.4080 0.0910 27999TIP3 OH240570 1.210 8.107 10.530 -0.2671 0.6105 0.8562 27999TIP3 H140571 1.260 8.029 10.507 -0.9351 0.6105 -0.7389 27999TIP3 H240572 1.263 8.150 10.597 1.4332 0.1355 -0.1143 28000TIP3 OH240573 8.227 0.977 10.857 0.0047 0.0843 0.1601 28000TIP3 H140574 8.320 0.954 10.857 0.6995 2.4499 2.2243 28000TIP3 H240575 8.185 0.910 10.911 0.9925 0.4339 1.3962 28001TIP3 OH240576 4.803 7.041 10.039 -0.0115 0.0413 0.6698 28001TIP3 H140577 4.810 7.066 9.947 0.5835 -0.2580 0.6276 28001TIP3 H240578 4.884 7.074 10.079 -0.0465 -0.2395 0.9796 28002TIP3 OH240579 6.622 9.024 2.355 -0.7654 -0.6930 -0.0331 28002TIP3 H140580 6.697 9.019 2.414 0.5057 0.9848 -1.3971 28002TIP3 H240581 6.620 8.940 2.311 1.2985 -0.2623 -1.0467 28003TIP3 OH240582 2.511 5.124 1.186 0.1990 -0.7597 0.5623 28003TIP3 H140583 2.456 5.117 1.264 -0.4230 0.3770 0.2506 28003TIP3 H240584 2.527 5.033 1.160 -2.2900 -1.1610 0.1702 28004TIP3 OH240585 4.046 6.477 0.676 0.5562 0.1690 -0.4293 28004TIP3 H140586 4.000 6.518 0.602 1.3056 1.9517 0.0423 28004TIP3 H240587 4.079 6.550 0.728 2.4243 -1.0221 0.1954 28005TIP3 OH240588 0.927 7.106 8.544 0.0337 0.0917 0.2838 28005TIP3 H140589 0.891 7.129 8.459 2.4696 -0.3165 -0.9378 28005TIP3 H240590 1.022 7.104 8.531 0.5675 0.9643 3.2604 28006TIP3 OH240591 9.500 6.522 11.396 0.2879 -0.0838 -0.0477 28006TIP3 H140592 9.580 6.568 11.421 0.1238 1.3229 -1.8527 28006TIP3 H240593 9.430 6.586 11.413 -0.2126 -0.5242 -0.4112 28007TIP3 OH240594 0.189 6.494 10.943 -0.0346 -0.6197 0.5391 28007TIP3 H140595 0.164 6.587 10.936 -0.7762 -0.6837 1.8713 28007TIP3 H240596 0.206 6.481 11.036 3.5976 -1.0024 -0.0297 28008TIP3 OH240597 0.326 1.411 10.473 -0.2798 0.0233 -0.3846 28008TIP3 H140598 0.287 1.397 10.387 0.6717 -2.3000 -0.5126 28008TIP3 H240599 0.419 1.423 10.455 0.0296 -1.1792 0.3330 28009TIP3 OH240600 1.042 10.196 0.646 -0.1792 0.0165 0.1514 28009TIP3 H140601 0.972 10.169 0.587 0.2092 -0.3394 -0.1505 28009TIP3 H240602 1.029 10.291 0.657 0.9835 0.5278 -2.2054 28010TIP3 OH240603 8.706 11.131 0.310 -0.5082 0.3326 -0.5360 28010TIP3 H140604 8.623 11.098 0.346 -1.5364 0.2834 -2.7557 28010TIP3 H240605 8.725 11.209 0.361 -1.1685 -0.4384 0.9469 28011TIP3 OH240606 6.984 2.248 8.255 0.0432 0.1538 -0.5434 28011TIP3 H140607 7.057 2.266 8.197 -0.6844 1.6428 -1.0409 28011TIP3 H240608 7.023 2.208 8.333 1.2305 -0.1391 -1.2802 28012TIP3 OH240609 2.192 9.844 12.618 -0.1160 0.2888 0.3412 28012TIP3 H140610 2.230 9.932 12.619 -1.6378 0.9654 0.8251 28012TIP3 H240611 2.104 9.856 12.582 0.4671 -1.4207 -1.8323 28013TIP3 OH240612 4.837 8.482 4.854 -0.1183 -0.5503 -0.3257 28013TIP3 H140613 4.852 8.405 4.800 -1.2505 -0.5756 -0.6173 28013TIP3 H240614 4.922 8.527 4.855 0.1236 -0.9616 -1.4641 28014TIP3 OH240615 2.018 3.612 9.168 -0.3677 0.2696 -0.0538 28014TIP3 H140616 2.085 3.576 9.227 -0.7462 -1.8826 -0.8612 28014TIP3 H240617 2.068 3.667 9.107 0.6630 -1.0413 -0.4426 28015TIP3 OH240618 4.894 0.813 3.820 0.1417 0.3034 -0.2810 28015TIP3 H140619 4.846 0.732 3.835 0.2322 0.2841 -0.0928 28015TIP3 H240620 4.867 0.841 3.733 1.5937 -0.9565 -1.1797 28016TIP3 OH240621 11.516 4.386 0.374 0.2117 0.1020 -0.0924 28016TIP3 H140622 11.606 4.370 0.348 0.5529 2.3773 -0.4960 28016TIP3 H240623 11.465 4.372 0.295 0.6475 2.0158 -0.7649 28017TIP3 OH240624 2.558 1.165 0.910 0.1956 -0.6239 0.5191 28017TIP3 H140625 2.495 1.095 0.899 -0.3003 0.0343 -1.0667 28017TIP3 H240626 2.630 1.143 0.852 0.6799 -0.5324 1.0766 28018TIP3 OH240627 10.347 6.030 10.222 0.2293 0.1734 -0.0545 28018TIP3 H140628 10.371 5.948 10.179 0.0988 -1.2278 2.3816 28018TIP3 H240629 10.255 6.043 10.199 0.3389 -0.1569 -0.7226 28019TIP3 OH240630 11.140 4.406 9.096 0.4052 -0.1113 -0.4392 28019TIP3 H140631 11.144 4.397 9.001 0.5368 -0.0330 -0.4400 28019TIP3 H240632 11.179 4.491 9.114 1.5719 -0.6830 -0.2061 28020TIP3 OH240633 0.080 9.445 9.262 0.5151 -0.1146 0.3438 28020TIP3 H140634 0.038 9.429 9.347 -1.4444 -0.7983 -0.6899 28020TIP3 H240635 0.048 9.532 9.236 -0.8749 -0.9145 -0.7470 28021TIP3 OH240636 9.861 0.486 9.605 -0.0287 -0.0142 0.2940 28021TIP3 H140637 9.855 0.391 9.615 2.3136 -0.2193 0.2294 28021TIP3 H240638 9.887 0.499 9.514 0.9803 0.6016 0.6570 28022TIP3 OH240639 7.630 0.341 10.595 0.0877 0.6731 -0.2276 28022TIP3 H140640 7.717 0.381 10.604 0.0357 0.9754 -0.9968 28022TIP3 H240641 7.631 0.300 10.509 -0.0880 -0.4610 0.2887 28023TIP3 OH240642 10.494 6.324 8.358 -0.6319 0.3474 0.0479 28023TIP3 H140643 10.456 6.267 8.290 -0.3039 -1.5176 1.3618 28023TIP3 H240644 10.576 6.355 8.319 -1.4141 0.9498 -1.1712 28024TIP3 OH240645 11.079 9.574 9.020 0.4482 0.3508 0.3113 28024TIP3 H140646 11.138 9.642 8.990 1.0045 -0.3629 -0.2290 28024TIP3 H240647 11.135 9.510 9.062 0.4418 -1.5739 -2.3728 28025TIP3 OH240648 6.572 4.690 12.321 0.3105 -0.1939 -0.8605 28025TIP3 H140649 6.548 4.611 12.369 0.8728 -0.7840 -1.5279 28025TIP3 H240650 6.533 4.762 12.372 1.1998 -0.7505 0.6983 28026TIP3 OH240651 8.313 10.626 0.160 0.3116 -0.1719 -0.3513 28026TIP3 H140652 8.282 10.651 0.072 -1.3445 0.0872 0.2682 28026TIP3 H240653 8.234 10.594 0.205 0.9739 0.4016 1.2830 28027TIP3 OH240654 1.039 1.258 11.567 0.5257 -0.2286 0.3175 28027TIP3 H140655 1.098 1.189 11.597 1.8828 -0.7679 -3.2034 28027TIP3 H240656 1.096 1.331 11.544 -0.5813 0.7573 0.5797 28028TIP3 OH240657 8.020 5.288 4.130 -0.6179 -0.0902 0.1396 28028TIP3 H140658 8.031 5.241 4.048 1.7445 1.0663 -0.2947 28028TIP3 H240659 8.051 5.227 4.197 -0.6577 -0.3307 -0.0617 28029TIP3 OH240660 4.813 6.656 3.300 0.3344 0.0242 -0.1093 28029TIP3 H140661 4.846 6.745 3.285 1.2580 -0.4543 -1.0767 28029TIP3 H240662 4.826 6.642 3.394 -1.7897 1.6422 0.4996 28030TIP3 OH240663 6.647 8.979 10.297 0.0836 0.4671 -0.1551 28030TIP3 H140664 6.600 8.898 10.314 -0.3718 0.3399 -1.8033 28030TIP3 H240665 6.738 8.951 10.285 -0.1691 0.0735 -1.3426 28031TIP3 OH240666 2.016 0.266 11.053 -0.1550 -0.0566 -0.1726 28031TIP3 H140667 2.105 0.295 11.068 -0.4119 -0.1112 1.6482 28031TIP3 H240668 2.025 0.190 10.995 0.7432 1.5226 -2.1871 28032TIP3 OH240669 10.307 11.877 8.635 0.3188 -0.8772 -1.0179 28032TIP3 H140670 10.347 11.795 8.606 0.2576 -0.9058 -1.0238 28032TIP3 H240671 10.357 11.945 8.591 1.9533 -0.7923 0.8431 28033TIP3 OH240672 1.443 5.107 8.547 -0.6745 0.1763 -0.4517 28033TIP3 H140673 1.498 5.110 8.626 -0.8216 0.9149 -0.3647 28033TIP3 H240674 1.497 5.148 8.479 -1.6224 2.3192 -0.0162 28034TIP3 OH240675 6.161 7.379 1.266 0.3815 0.0910 -0.4543 28034TIP3 H140676 6.253 7.390 1.289 0.8399 -1.2117 -1.5385 28034TIP3 H240677 6.143 7.287 1.282 -1.4672 0.7933 2.1263 28035TIP3 OH240678 10.900 4.601 0.312 0.1361 -0.0027 -0.3003 28035TIP3 H140679 10.861 4.674 0.361 0.6808 0.3677 -0.4003 28035TIP3 H240680 10.994 4.618 0.316 0.2017 -0.0796 -1.2893 28036TIP3 OH240681 5.907 6.502 11.030 0.4154 0.4775 -0.1172 28036TIP3 H140682 5.957 6.493 10.948 0.3487 1.8576 -0.3355 28036TIP3 H240683 5.926 6.422 11.078 3.7252 1.3396 0.2875 28037TIP3 OH240684 8.940 7.616 2.147 -0.4015 0.3447 -0.3623 28037TIP3 H140685 8.909 7.704 2.123 -1.2134 0.5098 1.1316 28037TIP3 H240686 8.859 7.566 2.160 0.0370 -0.2627 0.0423 28038TIP3 OH240687 3.907 6.321 12.881 -0.0246 -0.3097 -0.2099 28038TIP3 H140688 3.844 6.388 12.853 -0.6964 -0.6151 0.5172 28038TIP3 H240689 3.986 6.341 12.832 -0.3122 0.8246 -0.2609 28039TIP3 OH240690 4.193 5.460 9.802 0.0618 0.2263 -0.6949 28039TIP3 H140691 4.212 5.401 9.875 -1.7566 0.0703 -0.2889 28039TIP3 H240692 4.149 5.535 9.844 1.0208 1.1889 -1.3730 28040TIP3 OH240693 11.678 5.442 1.426 -0.3178 0.0629 0.1510 28040TIP3 H140694 11.651 5.527 1.462 -2.7427 -1.1303 1.4424 28040TIP3 H240695 11.706 5.391 1.503 -1.0112 -0.9973 -0.2782 28041TIP3 OH240696 9.674 7.584 9.873 -0.5767 0.2384 0.1560 28041TIP3 H140697 9.668 7.677 9.890 -0.8932 0.2252 0.1150 28041TIP3 H240698 9.753 7.575 9.819 -0.3774 0.4436 0.4128 28042TIP3 OH240699 2.483 11.778 12.766 0.1205 -0.4502 -0.3644 28042TIP3 H140700 2.558 11.837 12.756 -0.0304 -0.2904 -0.5539 28042TIP3 H240701 2.407 11.836 12.766 0.0495 -0.5009 0.9230 28043TIP3 OH240702 10.999 9.968 3.150 0.6455 -0.5206 -0.2532 28043TIP3 H140703 10.921 9.975 3.095 1.0222 0.5764 -0.6726 28043TIP3 H240704 10.999 9.877 3.179 -0.2371 -0.8026 -1.0680 28044TIP3 OH240705 2.016 8.929 8.787 -0.4057 -0.0861 -0.5915 28044TIP3 H140706 2.032 9.002 8.846 0.8015 1.1172 -2.3008 28044TIP3 H240707 1.930 8.895 8.813 -1.1230 2.0870 0.1042 28045TIP3 OH240708 2.209 6.643 4.148 -0.3998 0.2583 -0.0413 28045TIP3 H140709 2.132 6.588 4.153 -2.5713 3.0273 -0.5561 28045TIP3 H240710 2.188 6.719 4.202 1.3284 1.7868 -1.3633 28046TIP3 OH240711 8.768 1.283 3.187 -0.6558 -0.2862 0.0406 28046TIP3 H140712 8.708 1.293 3.261 -1.8585 0.9627 -1.0416 28046TIP3 H240713 8.837 1.347 3.204 -0.7483 -0.2422 0.2578 28047TIP3 OH240714 9.762 3.205 3.914 -0.4390 -0.4979 -0.1065 28047TIP3 H140715 9.790 3.116 3.893 -1.9583 -0.6398 -1.7521 28047TIP3 H240716 9.836 3.242 3.963 0.6883 -2.2841 -0.3578 28048TIP3 OH240717 4.689 2.418 12.311 -0.4943 1.0441 -0.3842 28048TIP3 H140718 4.742 2.346 12.277 2.5828 2.3285 1.3046 28048TIP3 H240719 4.693 2.485 12.242 -0.4955 0.8766 -0.5468 28049TIP3 OH240720 1.864 1.189 1.576 0.4992 -0.3321 -0.0637 28049TIP3 H140721 1.839 1.169 1.485 1.3296 1.6541 -0.7665 28049TIP3 H240722 1.922 1.264 1.569 -0.8999 1.0722 2.2536 28050TIP3 OH240723 6.521 3.952 9.243 -0.3384 0.8030 0.0351 28050TIP3 H140724 6.473 3.939 9.162 0.0444 0.8322 -0.2024 28050TIP3 H240725 6.604 3.905 9.229 -0.8837 -0.4882 0.9925 28051TIP3 OH240726 2.063 8.877 1.428 -0.1299 -0.3880 -0.1938 28051TIP3 H140727 2.070 8.871 1.523 1.2941 -0.0673 -0.2661 28051TIP3 H240728 2.018 8.796 1.403 0.5564 -1.0542 0.6438 28052TIP3 OH240729 4.105 9.476 2.229 -0.0017 -0.0525 -0.1564 28052TIP3 H140730 4.194 9.504 2.250 0.0720 -0.4827 0.1199 28052TIP3 H240731 4.111 9.439 2.142 -0.3991 2.1761 -1.2186 28053TIP3 OH240732 9.455 11.785 4.053 0.3467 0.0295 0.3745 28053TIP3 H140733 9.449 11.876 4.082 -0.8585 -0.3380 1.3878 28053TIP3 H240734 9.461 11.734 4.134 1.2778 -0.7909 -0.1792 28054TIP3 OH240735 2.765 4.565 12.807 -0.2469 0.0694 -0.0007 28054TIP3 H140736 2.692 4.626 12.813 -1.1171 -1.0253 1.1353 28054TIP3 H240737 2.819 4.583 12.884 -0.7913 -0.8999 0.6338 28055TIP3 OH240738 4.293 4.620 11.081 0.2428 -0.6599 -0.7708 28055TIP3 H140739 4.266 4.534 11.113 -0.0407 -0.4196 -0.3460 28055TIP3 H240740 4.378 4.605 11.039 0.9547 -0.8854 0.6750 28056TIP3 OH240741 10.121 8.708 12.725 -0.5929 -0.3683 -0.0706 28056TIP3 H140742 10.139 8.620 12.690 1.2055 -0.0584 -0.0395 28056TIP3 H240743 10.085 8.692 12.812 1.5840 -1.1322 0.7816 28057TIP3 OH240744 11.145 8.716 9.565 0.3850 -0.6161 -0.6038 28057TIP3 H140745 11.207 8.723 9.638 0.3973 1.2225 -0.7529 28057TIP3 H240746 11.197 8.679 9.494 1.4043 1.0340 -0.7717 28058TIP3 OH240747 7.552 4.370 12.365 -0.1372 0.6065 -0.5578 28058TIP3 H140748 7.579 4.449 12.412 2.1754 -0.2815 -0.2814 28058TIP3 H240749 7.592 4.298 12.414 -1.9423 -0.7384 -0.9812 28059TIP3 OH240750 7.114 4.504 12.068 0.0257 0.6348 0.3692 28059TIP3 H140751 7.022 4.520 12.048 0.4376 0.9739 -1.3648 28059TIP3 H240752 7.145 4.449 11.996 2.0025 3.3104 -0.9695 28060TIP3 OH240753 3.778 6.546 11.900 0.1568 0.4970 -0.4483 28060TIP3 H140754 3.841 6.614 11.879 1.1313 -0.2582 -0.0312 28060TIP3 H240755 3.817 6.466 11.865 -0.4722 -0.0100 0.0076 28061TIP3 OH240756 3.290 2.917 8.294 -0.1171 -0.1296 -0.2736 28061TIP3 H140757 3.285 3.005 8.259 1.1717 0.6050 1.2754 28061TIP3 H240758 3.356 2.922 8.364 0.7415 -2.5267 -0.7959 28062TIP3 OH240759 8.872 8.496 3.516 0.8040 -0.0696 0.1281 28062TIP3 H140760 8.851 8.589 3.502 3.2025 0.2045 -2.8716 28062TIP3 H240761 8.793 8.449 3.491 0.1658 1.1149 -0.1796 28063TIP3 OH240762 9.522 7.530 11.342 0.0134 0.5736 0.0190 28063TIP3 H140763 9.558 7.484 11.418 1.0320 1.4481 0.0872 28063TIP3 H240764 9.503 7.461 11.279 0.9420 -0.0032 0.3503 28064TIP3 OH240765 10.679 4.888 10.138 -0.3233 0.5254 0.0411 28064TIP3 H140766 10.760 4.938 10.128 0.4208 -0.2918 1.5258 28064TIP3 H240767 10.708 4.804 10.174 -1.8837 0.5103 1.3623 28065TIP3 OH240768 3.162 5.722 9.405 0.5077 0.6796 0.1972 28065TIP3 H140769 3.244 5.771 9.413 0.4351 1.1001 -1.3997 28065TIP3 H240770 3.188 5.638 9.369 0.2198 0.9381 -0.6410 28066TIP3 OH240771 1.678 3.101 11.564 -0.2358 -0.3672 -0.7758 28066TIP3 H140772 1.709 3.154 11.491 0.0744 0.2609 -0.2041 28066TIP3 H240773 1.643 3.165 11.626 0.8047 -0.7667 0.2564 28067TIP3 OH240774 4.806 4.409 2.479 0.0986 0.4160 0.1732 28067TIP3 H140775 4.809 4.319 2.448 -1.3881 0.1815 0.6417 28067TIP3 H240776 4.826 4.403 2.573 -2.3694 0.2002 0.7780 28068TIP3 OH240777 10.711 7.793 3.450 0.2231 -0.2253 -0.4730 28068TIP3 H140778 10.752 7.852 3.387 -1.1972 0.2165 -1.0212 28068TIP3 H240779 10.704 7.709 3.404 0.0666 -0.1640 -0.5628 28069TIP3 OH240780 11.391 3.043 2.095 0.1972 -0.2745 -0.3603 28069TIP3 H140781 11.332 2.992 2.152 -0.4384 -0.4004 -1.1107 28069TIP3 H240782 11.440 3.098 2.156 -1.9647 1.1585 0.2217 28070TIP3 OH240783 9.487 2.316 2.955 0.2059 0.5396 0.1565 28070TIP3 H140784 9.406 2.273 2.927 0.0142 0.9581 0.0517 28070TIP3 H240785 9.457 2.387 3.012 0.4800 0.8825 -0.1247 28071TIP3 OH240786 1.674 8.718 3.717 0.0274 -0.2516 -0.2076 28071TIP3 H140787 1.738 8.661 3.674 0.6078 2.4286 -3.3184 28071TIP3 H240788 1.658 8.677 3.802 2.5175 -3.3976 -1.0685 28072TIP3 OH240789 9.971 1.962 3.216 0.0616 0.6663 -0.1743 28072TIP3 H140790 10.021 1.918 3.148 0.3020 -0.3424 0.6260 28072TIP3 H240791 9.882 1.928 3.207 0.4539 -0.7931 1.0630 28073TIP3 OH240792 1.584 4.770 3.233 -0.4684 0.1629 0.0260 28073TIP3 H140793 1.668 4.791 3.191 -0.3768 0.4751 0.3668 28073TIP3 H240794 1.522 4.767 3.160 0.2037 -2.2552 -0.5601 28074TIP3 OH240795 5.545 4.488 2.656 -0.2617 0.3325 0.4853 28074TIP3 H140796 5.539 4.553 2.586 -1.2321 1.8132 1.8844 28074TIP3 H240797 5.460 4.444 2.655 -0.0375 -0.1010 0.3203 28075TIP3 OH240798 0.351 0.669 4.847 0.0572 0.0875 -0.6142 28075TIP3 H140799 0.438 0.709 4.840 0.2509 -0.3199 -0.5969 28075TIP3 H240800 0.313 0.710 4.925 -0.0832 0.8486 -1.0769 28076TIP3 OH240801 8.904 8.837 4.588 -0.2615 -0.2635 -0.0712 28076TIP3 H140802 8.884 8.744 4.584 -0.9709 -0.1792 1.0032 28076TIP3 H240803 8.818 8.879 4.596 0.1077 0.4210 0.3389 28077TIP3 OH240804 10.671 2.826 3.906 -0.6235 0.5796 0.6836 28077TIP3 H140805 10.652 2.734 3.920 -1.6848 0.9075 1.5292 28077TIP3 H240806 10.762 2.828 3.877 -0.9837 -0.8260 -0.6536 28078TIP3 OH240807 11.227 0.692 12.416 -0.2354 -0.1807 0.3323 28078TIP3 H140808 11.189 0.606 12.433 0.1872 -0.6716 -1.0552 28078TIP3 H240809 11.321 0.676 12.409 -0.2733 0.1633 -1.1840 28079TIP3 OH240810 6.543 6.386 8.851 0.2019 0.0010 -0.1187 28079TIP3 H140811 6.632 6.385 8.888 -0.1470 1.0430 0.7996 28079TIP3 H240812 6.502 6.308 8.886 0.6493 -0.3153 -0.2861 28080TIP3 OH240813 4.735 0.525 3.742 0.0150 -0.4753 -0.0221 28080TIP3 H140814 4.731 0.465 3.668 1.9194 0.4929 -1.0041 28080TIP3 H240815 4.770 0.472 3.814 -0.5816 -1.1032 -0.1868 28081TIP3 OH240816 11.218 0.707 10.511 -0.4318 0.1215 -0.2070 28081TIP3 H140817 11.155 0.665 10.453 -1.1452 -0.4201 0.9114 28081TIP3 H240818 11.166 0.774 10.557 -0.4636 -0.9651 1.4234 28082TIP3 OH240819 4.590 3.938 8.334 0.1954 0.5106 0.2458 28082TIP3 H140820 4.599 3.851 8.296 0.6233 0.0815 1.2740 28082TIP3 H240821 4.509 3.972 8.298 -0.0946 -0.4049 0.0015 28083TIP3 OH240822 5.316 6.144 3.998 -0.0744 0.2143 -0.6727 28083TIP3 H140823 5.304 6.055 3.964 -1.8245 0.3277 -0.4260 28083TIP3 H240824 5.325 6.132 4.092 1.2672 0.2004 -0.7772 28084TIP3 OH240825 11.447 11.169 2.223 0.1523 -0.0266 -0.5910 28084TIP3 H140826 11.480 11.249 2.181 0.1501 -0.0672 -0.6701 28084TIP3 H240827 11.359 11.191 2.252 -0.1025 -0.2152 -1.2182 28085TIP3 OH240828 0.151 4.657 12.135 -0.1956 0.0357 -0.6328 28085TIP3 H140829 0.245 4.639 12.146 -0.2409 0.8847 1.6406 28085TIP3 H240830 0.149 4.739 12.085 0.1644 -1.2139 -2.8303 28086TIP3 OH240831 2.412 1.174 3.850 0.4630 -0.4125 0.3019 28086TIP3 H140832 2.500 1.186 3.887 0.1641 0.9294 0.6260 28086TIP3 H240833 2.355 1.228 3.905 -0.3623 -0.2232 -0.7140 28087TIP3 OH240834 3.092 8.186 9.360 0.1189 -0.5238 -0.3456 28087TIP3 H140835 3.006 8.219 9.331 0.0866 -0.2372 0.0585 28087TIP3 H240836 3.123 8.132 9.288 0.5652 1.0917 -1.4109 28088TIP3 OH240837 6.590 7.903 8.822 -0.1581 -0.1698 0.2585 28088TIP3 H140838 6.566 7.814 8.846 1.0086 -0.7142 -0.4921 28088TIP3 H240839 6.643 7.893 8.742 1.4705 1.0139 1.1221 28089TIP3 OH240840 9.114 6.183 2.453 -0.4805 0.0026 0.4074 28089TIP3 H140841 9.195 6.149 2.490 -1.2870 0.9762 3.3004 28089TIP3 H240842 9.047 6.164 2.519 -1.6405 3.7932 0.5277 28090TIP3 OH240843 11.651 10.277 12.962 -0.5393 0.1408 0.2588 28090TIP3 H140844 11.588 10.253 12.894 0.0731 0.8875 -0.5986 28090TIP3 H240845 11.656 10.372 12.957 -0.1114 0.1658 1.0299 28091TIP3 OH240846 7.684 9.743 8.720 -0.0991 -0.5108 -1.0198 28091TIP3 H140847 7.707 9.716 8.631 0.6337 -0.5926 -0.8105 28091TIP3 H240848 7.740 9.690 8.776 -0.1073 -0.0082 -0.5300 28092TIP3 OH240849 3.803 2.921 3.772 0.3489 -0.4190 0.6260 28092TIP3 H140850 3.804 3.011 3.740 1.3318 -0.9195 -0.8498 28092TIP3 H240851 3.886 2.912 3.819 -0.0278 -0.3862 1.3079 28093TIP3 OH240852 11.891 9.420 10.897 -0.3268 0.0889 -0.2159 28093TIP3 H140853 11.883 9.491 10.961 1.2726 0.3382 -0.2518 28093TIP3 H240854 11.856 9.343 10.942 0.6502 0.2847 0.9391 28094TIP3 OH240855 7.245 1.730 9.362 -0.2653 -0.4064 -0.4113 28094TIP3 H140856 7.155 1.762 9.357 -0.7580 -0.8677 2.9160 28094TIP3 H240857 7.237 1.640 9.394 1.3316 -1.6140 -3.1054 28095TIP3 OH240858 4.820 1.553 11.340 0.3102 -0.2240 -0.0518 28095TIP3 H140859 4.847 1.485 11.402 0.8782 1.1575 1.2813 28095TIP3 H240860 4.754 1.603 11.387 0.0887 0.3073 -0.9203 28096TIP3 OH240861 2.873 7.092 3.592 0.3063 -0.5571 -0.2096 28096TIP3 H140862 2.937 7.023 3.611 -0.7217 -1.6086 -0.4722 28096TIP3 H240863 2.924 7.159 3.545 1.2743 -1.2392 -0.1773 28097TIP3 OH240864 0.213 5.965 0.493 -0.6160 0.1494 0.0031 28097TIP3 H140865 0.277 5.924 0.435 -0.1689 -0.4587 0.8909 28097TIP3 H240866 0.266 6.004 0.563 -1.2088 -0.8776 1.0722 28098TIP3 OH240867 8.302 5.454 3.011 -0.2412 0.0167 -0.9679 28098TIP3 H140868 8.304 5.435 2.917 -2.3235 1.3106 -1.3136 28098TIP3 H240869 8.254 5.381 3.049 -0.0880 -0.1019 -0.9991 28099TIP3 OH240870 5.104 4.870 12.857 0.2550 0.0868 0.6862 28099TIP3 H140871 5.145 4.949 12.824 0.5143 -0.3670 -0.0878 28099TIP3 H240872 5.173 4.826 12.907 0.2784 0.0604 0.6305 28100TIP3 OH240873 8.670 1.999 11.618 -0.2867 0.1487 0.3041 28100TIP3 H140874 8.751 1.963 11.582 -0.4819 -0.0000 0.0097 28100TIP3 H240875 8.635 2.054 11.548 -1.1382 -0.8536 -0.0849 28101TIP3 OH240876 5.606 3.257 3.879 -0.1356 0.1100 -0.0311 28101TIP3 H140877 5.614 3.164 3.858 -1.3561 0.5000 -2.5921 28101TIP3 H240878 5.672 3.300 3.826 -0.7814 0.8594 -0.2487 28102TIP3 OH240879 3.986 11.253 10.561 -0.4853 -1.0744 0.0570 28102TIP3 H140880 3.993 11.185 10.628 -0.1577 -0.3576 0.7650 28102TIP3 H240881 3.982 11.205 10.478 -1.3833 -1.9897 0.6108 28103TIP3 OH240882 6.468 2.033 1.109 -0.5940 -0.1606 0.0230 28103TIP3 H140883 6.399 2.098 1.113 -0.4796 -0.0783 2.8619 28103TIP3 H240884 6.539 2.075 1.060 -0.2887 2.2053 2.2845 28104TIP3 OH240885 9.795 4.576 1.477 -0.2422 0.3691 0.5861 28104TIP3 H140886 9.744 4.497 1.493 -0.6891 0.8694 1.7713 28104TIP3 H240887 9.730 4.647 1.481 0.0987 0.7921 -0.7601 28105TIP3 OH240888 11.664 5.919 11.436 0.4568 -0.0382 -0.2538 28105TIP3 H140889 11.671 5.936 11.530 0.5897 -1.0793 -0.0660 28105TIP3 H240890 11.636 6.002 11.399 -0.0407 0.2611 0.7615 28106TIP3 OH240891 6.566 0.634 9.529 0.6053 1.1205 -0.1214 28106TIP3 H140892 6.612 0.703 9.482 -0.2723 0.4784 -2.0060 28106TIP3 H240893 6.618 0.555 9.512 0.1044 0.8260 -0.2842 28107TIP3 OH240894 5.881 3.972 10.280 0.2406 0.0471 -0.1391 28107TIP3 H140895 5.805 3.941 10.231 0.0715 -1.7783 1.2107 28107TIP3 H240896 5.847 3.995 10.366 1.2047 -0.8258 0.4927 28108TIP3 OH240897 8.564 1.386 0.334 -0.6385 -0.2238 -0.0556 28108TIP3 H140898 8.592 1.330 0.406 1.6300 1.7822 0.7610 28108TIP3 H240899 8.608 1.351 0.257 -1.5072 -1.1995 -0.1337 28109TIP3 OH240900 2.681 7.260 0.935 -0.1014 -0.2653 -0.7530 28109TIP3 H140901 2.689 7.299 0.848 -1.1697 -0.9071 -1.1646 28109TIP3 H240902 2.589 7.233 0.941 0.3377 -1.7396 -0.0828 28110TIP3 OH240903 1.125 8.764 1.134 -0.2120 0.4625 -0.6407 28110TIP3 H140904 1.113 8.774 1.228 1.0055 -0.9366 -0.2915 28110TIP3 H240905 1.049 8.713 1.105 0.2311 -0.5332 -0.0967 28111TIP3 OH240906 4.288 10.763 3.468 0.3941 0.0930 0.3379 28111TIP3 H140907 4.255 10.848 3.497 -1.1453 -0.3624 0.0147 28111TIP3 H240908 4.238 10.743 3.389 3.1942 0.4601 -1.6764 28112TIP3 OH240909 6.783 5.388 3.532 0.2420 -0.5414 -0.3493 28112TIP3 H140910 6.729 5.313 3.507 -0.3229 -0.1111 -0.4361 28112TIP3 H240911 6.852 5.391 3.465 -0.1200 -0.5799 -0.7266 28113TIP3 OH240912 3.719 8.430 1.749 -0.3506 -0.3725 -0.2526 28113TIP3 H140913 3.737 8.485 1.825 -0.6863 -0.8041 0.1508 28113TIP3 H240914 3.788 8.364 1.750 0.2860 0.2663 -0.9692 28114TIP3 OH240915 4.814 4.760 12.970 0.3002 -0.2807 0.1717 28114TIP3 H140916 4.900 4.795 12.945 -0.0948 0.1092 -0.6715 28114TIP3 H240917 4.774 4.733 12.887 -0.3453 -0.5746 0.5711 28115TIP3 OH240918 9.920 9.623 11.496 -0.1595 -0.1585 0.3788 28115TIP3 H140919 9.877 9.551 11.544 -1.0511 0.6247 0.7951 28115TIP3 H240920 9.905 9.700 11.551 1.9445 0.1417 0.6138 28116TIP3 OH240921 6.342 10.667 3.403 0.1960 0.1053 -0.2546 28116TIP3 H140922 6.314 10.676 3.494 1.5268 -1.0128 0.2981 28116TIP3 H240923 6.314 10.749 3.361 0.4479 1.0761 1.3957 28117TIP3 OH240924 10.477 6.577 10.337 -0.0794 -0.1354 -0.5652 28117TIP3 H140925 10.493 6.654 10.284 -0.3014 1.3700 1.4467 28117TIP3 H240926 10.382 6.568 10.339 -0.0612 -0.3661 -0.6444 28118TIP3 OH240927 6.047 2.607 11.542 0.5631 -0.5371 0.2157 28118TIP3 H140928 5.963 2.562 11.555 0.5938 -0.9374 -0.8951 28118TIP3 H240929 6.057 2.612 11.447 1.6439 -0.1943 0.3362 28119TIP3 OH240930 3.927 6.221 9.200 0.3547 -0.5177 -0.2458 28119TIP3 H140931 3.919 6.195 9.291 -0.4631 0.0232 -0.1563 28119TIP3 H240932 3.857 6.285 9.186 1.0011 0.0498 -1.0228 28120TIP3 OH240933 5.079 4.408 2.384 0.2176 0.2189 0.2379 28120TIP3 H140934 4.984 4.424 2.382 0.3944 1.3264 -1.0801 28120TIP3 H240935 5.088 4.322 2.424 -1.3822 -0.1064 -0.0251 28121TIP3 OH240936 4.848 7.777 2.963 -0.3935 -0.1116 -0.2963 28121TIP3 H140937 4.854 7.863 2.921 -2.0919 0.3482 0.3080 28121TIP3 H240938 4.754 7.761 2.972 -0.1028 -1.8247 0.0494 28122TIP3 OH240939 1.750 3.977 8.688 -0.0070 0.2732 0.9792 28122TIP3 H140940 1.801 4.048 8.648 -0.5336 -0.4462 -1.1299 28122TIP3 H240941 1.660 4.010 8.688 -0.5646 -0.9483 -1.7055 28123TIP3 OH240942 4.307 9.297 1.745 0.2526 0.2759 -0.2414 28123TIP3 H140943 4.373 9.227 1.744 -0.3130 -0.2740 -0.4086 28123TIP3 H240944 4.307 9.330 1.655 0.3631 0.3379 -0.2188 28124TIP3 OH240945 4.821 6.211 11.845 0.1433 0.1771 0.0294 28124TIP3 H140946 4.757 6.146 11.817 0.7992 0.0574 -1.2404 28124TIP3 H240947 4.799 6.289 11.795 -0.1536 0.7253 0.9796 28125TIP3 OH240948 10.669 2.648 11.032 -0.1492 0.0409 0.0886 28125TIP3 H140949 10.652 2.555 11.048 -0.9769 0.1497 -0.1229 28125TIP3 H240950 10.764 2.654 11.027 -0.1022 -0.9255 -0.6004 28126TIP3 OH240951 10.263 10.312 0.408 0.2786 0.5709 0.4646 28126TIP3 H140952 10.236 10.290 0.497 -1.5409 -1.5009 -0.4912 28126TIP3 H240953 10.328 10.245 0.386 0.2006 0.6396 0.0152 28127TIP3 OH240954 5.431 1.952 12.792 -0.3281 -0.0267 -0.3006 28127TIP3 H140955 5.468 1.973 12.707 -0.3523 -1.3743 -0.6641 28127TIP3 H240956 5.450 1.859 12.805 -1.4917 -0.1723 0.5591 28128TIP3 OH240957 4.095 0.374 0.835 -0.3237 0.0961 -0.2111 28128TIP3 H140958 4.073 0.281 0.828 -0.7249 0.1956 -0.2647 28128TIP3 H240959 4.162 0.377 0.904 1.4671 -0.5210 -1.8188 28129TIP3 OH240960 0.587 2.284 3.306 -0.5853 -0.1797 -0.1606 28129TIP3 H140961 0.632 2.358 3.348 -2.2750 0.8047 -0.0015 28129TIP3 H240962 0.528 2.250 3.372 1.0823 -2.6084 0.2164 28130TIP3 OH240963 5.547 10.704 11.239 0.4127 0.6613 0.1076 28130TIP3 H140964 5.500 10.630 11.277 -0.2361 0.2943 -1.3539 28130TIP3 H240965 5.626 10.712 11.293 -0.2099 -0.1586 1.1881 28131TIP3 OH240966 4.254 5.329 4.565 -0.0760 -0.0071 0.4808 28131TIP3 H140967 4.179 5.342 4.623 -0.0489 1.1828 0.2810 28131TIP3 H240968 4.278 5.237 4.575 0.0970 0.2360 2.5586 28132TIP3 OH240969 4.571 6.998 3.476 -0.2012 0.3952 -0.2071 28132TIP3 H140970 4.536 6.968 3.393 -1.2979 -0.2594 0.4673 28132TIP3 H240971 4.558 7.093 3.475 -1.1439 0.2729 -0.3693 28133TIP3 OH240972 9.990 1.286 3.859 0.8258 -0.3946 0.0784 28133TIP3 H140973 10.041 1.308 3.937 1.1448 2.0763 -0.7247 28133TIP3 H240974 10.047 1.229 3.807 0.4464 -2.4160 1.7695 28134TIP3 OH240975 6.030 8.579 3.019 0.3321 -0.1618 0.2130 28134TIP3 H140976 5.980 8.502 2.990 -0.6002 -0.1631 1.7355 28134TIP3 H240977 6.030 8.637 2.942 1.5407 -1.8727 -1.1551 28135TIP3 OH240978 0.251 2.303 1.352 -0.4148 -0.5222 0.5383 28135TIP3 H140979 0.279 2.321 1.262 0.6372 -2.7052 0.3536 28135TIP3 H240980 0.192 2.227 1.343 -1.1739 -0.0740 1.5969 28136TIP3 OH240981 4.912 8.962 2.771 0.1267 0.0082 0.5385 28136TIP3 H140982 4.927 9.052 2.742 1.1690 0.1273 1.4059 28136TIP3 H240983 4.997 8.920 2.767 -0.5833 -1.3858 -1.2163 28137TIP3 OH240984 5.994 10.872 1.434 -0.0481 0.1406 -0.3471 28137TIP3 H140985 5.918 10.829 1.473 -0.1344 -0.4093 -1.0955 28137TIP3 H240986 5.968 10.964 1.427 -0.9622 -0.1577 -1.2904 28138TIP3 OH240987 0.247 6.462 10.497 -0.0588 0.0775 -0.3487 28138TIP3 H140988 0.181 6.530 10.506 -2.6095 -2.2476 -0.1180 28138TIP3 H240989 0.213 6.405 10.428 1.2972 -1.6523 0.3432 28139TIP3 OH240990 10.816 9.349 8.427 0.0650 -0.0522 0.2818 28139TIP3 H140991 10.843 9.267 8.385 -2.3327 0.0716 -1.7365 28139TIP3 H240992 10.745 9.323 8.486 -0.6757 0.5345 -0.3381 28140TIP3 OH240993 3.039 7.562 4.017 0.4231 0.4146 -0.1967 28140TIP3 H140994 3.036 7.565 4.113 -1.0694 -0.3630 -0.1989 28140TIP3 H240995 2.947 7.561 3.990 0.8025 -1.5499 -1.5681 28141TIP3 OH240996 9.382 11.521 9.030 0.1558 0.0596 -0.2448 28141TIP3 H140997 9.295 11.552 9.055 0.1958 -0.0918 0.0867 28141TIP3 H240998 9.395 11.441 9.081 1.3125 1.1628 1.2494 28142TIP3 OH240999 1.337 1.376 9.387 -0.4270 -0.0103 -0.0032 28142TIP3 H141000 1.244 1.398 9.383 -0.1623 1.3957 1.0090 28142TIP3 H241001 1.369 1.393 9.298 -1.1208 -0.4536 -0.3440 28143TIP3 OH241002 7.213 10.229 3.226 -0.3071 0.5886 -0.2966 28143TIP3 H141003 7.167 10.305 3.192 -0.3461 -0.0499 -1.7555 28143TIP3 H241004 7.305 10.254 3.226 -0.3176 0.6336 -0.7957 28144TIP3 OH241005 0.055 5.456 11.943 0.0826 -0.1292 -0.4680 28144TIP3 H141006 0.067 5.533 12.000 0.7542 -0.3393 -0.3188 28144TIP3 H241007 0.118 5.469 11.872 1.1808 -1.2095 0.2789 28145TIP3 OH241008 10.608 5.888 2.511 -0.3201 -0.0913 -0.1309 28145TIP3 H141009 10.587 5.980 2.495 0.2008 0.5467 2.4116 28145TIP3 H241010 10.667 5.889 2.587 -0.6087 -2.5438 0.2210 28146TIP3 OH241011 1.344 9.670 0.586 -0.1353 -0.2032 -0.2142 28146TIP3 H141012 1.364 9.630 0.501 -0.6060 0.0223 -0.4340 28146TIP3 H241013 1.428 9.673 0.631 -0.0397 -1.1670 -0.3098 28147TIP3 OH241014 2.450 2.770 8.579 0.3469 -0.0822 0.5467 28147TIP3 H141015 2.498 2.847 8.547 -1.8419 1.1586 0.0569 28147TIP3 H241016 2.438 2.716 8.502 1.3177 -0.6534 0.7690 28148TIP3 OH241017 6.397 4.271 10.266 -0.2487 0.1947 -0.6274 28148TIP3 H141018 6.312 4.234 10.242 0.6841 -1.6093 -1.3696 28148TIP3 H241019 6.403 4.259 10.361 -0.2717 -0.9119 -0.7600 28149TIP3 OH241020 9.436 4.503 2.315 -0.3347 0.1323 -0.1590 28149TIP3 H141021 9.474 4.419 2.287 0.3334 0.9970 -1.9722 28149TIP3 H241022 9.459 4.564 2.246 -4.4607 0.9292 -1.0634 28150TIP3 OH241023 7.104 6.202 2.284 0.2969 0.4808 0.3382 28150TIP3 H141024 7.034 6.216 2.220 0.4423 -0.3766 -0.0252 28150TIP3 H241025 7.060 6.205 2.369 -0.4057 -1.1637 0.0773 28151TIP3 OH241026 3.797 10.352 3.560 0.0652 -0.3169 0.0653 28151TIP3 H141027 3.814 10.380 3.650 2.2572 -0.0404 -0.3588 28151TIP3 H241028 3.877 10.305 3.535 -1.2321 -2.0127 -1.1503 28152TIP3 OH241029 4.724 7.617 9.827 -0.3106 0.4776 -0.9923 28152TIP3 H141030 4.814 7.598 9.854 0.5083 1.7394 -2.6762 28152TIP3 H241031 4.673 7.545 9.863 1.3272 -0.1491 0.2092 28153TIP3 OH241032 0.047 6.831 8.903 0.6494 0.4513 0.5624 28153TIP3 H141033 0.032 6.753 8.956 1.8609 0.2015 0.5602 28153TIP3 H241034 0.014 6.904 8.956 4.1012 0.5495 2.8840 28154TIP3 OH241035 10.228 9.799 10.484 0.0909 -0.3646 0.3231 28154TIP3 H141036 10.152 9.790 10.427 1.9205 0.4673 -2.4130 28154TIP3 H241037 10.208 9.876 10.538 -0.6823 0.3614 -0.9460 28155TIP3 OH241038 9.592 4.148 11.488 -0.1128 -0.1815 -0.4221 28155TIP3 H141039 9.527 4.131 11.556 0.8292 -2.5884 -0.0397 28155TIP3 H241040 9.590 4.243 11.476 -0.6665 0.2699 2.5812 28156TIP3 OH241041 1.528 8.515 11.712 -0.3445 -0.0796 -0.3255 28156TIP3 H141042 1.451 8.461 11.733 -1.5591 1.4432 -0.6943 28156TIP3 H241043 1.602 8.454 11.718 -1.3385 -1.2075 1.8541 28157TIP3 OH241044 0.925 8.617 11.336 -0.6434 0.3099 0.3519 28157TIP3 H141045 0.935 8.585 11.247 -1.6378 1.1619 -0.0854 28157TIP3 H241046 0.875 8.549 11.381 0.4518 -0.4456 0.4795 28158TIP3 OH241047 7.986 0.576 1.388 -0.3456 0.8182 -0.7294 28158TIP3 H141048 8.074 0.557 1.422 -1.3717 -0.1391 1.6349 28158TIP3 H241049 7.955 0.492 1.354 -0.6855 0.9458 -0.7347 28159TIP3 OH241050 1.840 10.137 12.387 -0.2577 -0.1146 -0.0046 28159TIP3 H141051 1.745 10.149 12.390 -0.3725 -0.8800 -0.2340 28159TIP3 H241052 1.875 10.204 12.446 -0.9321 0.2582 -0.0230 28160TIP3 OH241053 4.292 3.972 2.908 -0.5184 -0.2803 -0.4759 28160TIP3 H141054 4.270 3.880 2.926 0.3456 -0.7531 -1.6727 28160TIP3 H241055 4.216 4.021 2.938 -0.6957 -1.3125 0.8847 28161TIP3 OH241056 4.769 9.926 11.075 0.0185 -0.0959 -0.0796 28161TIP3 H141057 4.784 9.938 10.981 3.2150 -0.9955 0.1940 28161TIP3 H241058 4.803 10.005 11.116 -1.1517 0.1943 0.3811 28162TIP3 OH241059 8.677 1.795 8.829 0.0064 0.2645 -0.4517 28162TIP3 H141060 8.745 1.857 8.857 0.0627 0.0704 -0.1479 28162TIP3 H241061 8.606 1.807 8.893 1.2188 -2.0966 1.4971 28163TIP3 OH241062 8.427 1.014 12.225 -0.0238 0.4699 -0.1131 28163TIP3 H141063 8.381 1.079 12.278 0.7900 -0.0343 1.2710 28163TIP3 H241064 8.362 0.982 12.163 -1.4104 0.1851 1.4203 28164TIP3 OH241065 0.980 11.698 12.395 0.3072 0.2581 -0.1517 28164TIP3 H141066 0.972 11.746 12.312 0.7611 0.8829 0.1551 28164TIP3 H241067 0.892 11.701 12.433 0.1553 0.1802 -0.4950 28165TIP3 OH241068 8.969 2.033 3.260 -0.2612 -0.2663 0.4922 28165TIP3 H141069 9.007 1.992 3.182 -0.8700 -0.6640 0.3966 28165TIP3 H241070 8.986 2.127 3.249 1.2939 -0.4797 0.7860 28166TIP3 OH241071 11.691 4.667 11.280 -0.0443 -0.7435 0.3670 28166TIP3 H141072 11.619 4.605 11.291 -0.2211 -0.5597 0.2462 28166TIP3 H241073 11.739 4.634 11.204 0.2188 -1.0747 0.6681 28167TIP3 OH241074 10.957 6.897 12.492 -0.2457 -0.0165 1.1339 28167TIP3 H141075 11.002 6.951 12.557 -0.1529 1.5250 -0.1708 28167TIP3 H241076 11.028 6.856 12.442 -0.2942 0.7489 0.4305 28168TIP3 OH241077 6.202 9.468 11.932 0.0985 -0.3460 0.5680 28168TIP3 H141078 6.192 9.396 11.994 -0.1842 0.9551 2.0961 28168TIP3 H241079 6.233 9.542 11.985 1.6266 0.3431 -1.1506 28169TIP3 OH241080 4.817 9.175 0.137 0.5648 -0.5467 0.0160 28169TIP3 H141081 4.886 9.230 0.175 -0.0639 -0.1012 0.5412 28169TIP3 H241082 4.821 9.193 0.043 1.1201 -0.4728 0.0493 28170TIP3 OH241083 4.451 10.785 0.714 0.5642 -0.3694 0.1616 28170TIP3 H141084 4.490 10.812 0.796 -0.1237 -2.5559 1.2936 28170TIP3 H241085 4.524 10.778 0.653 1.1478 0.7916 0.7112 28171TIP3 OH241086 10.329 7.528 4.227 -0.3987 -0.1727 0.2833 28171TIP3 H141087 10.392 7.467 4.266 1.8432 1.2813 -0.8561 28171TIP3 H241088 10.267 7.547 4.297 0.3359 -1.7851 1.4211 28172TIP3 OH241089 9.342 11.658 10.725 1.1382 -0.3453 0.2261 28172TIP3 H141090 9.310 11.606 10.652 0.4090 -0.1933 0.4333 28172TIP3 H241091 9.438 11.649 10.720 1.0494 -1.2290 -0.0757 28173TIP3 OH241092 10.033 11.787 10.084 0.1818 -0.0971 0.1701 28173TIP3 H141093 10.027 11.883 10.089 0.6485 -0.0117 -0.7686 28173TIP3 H241094 10.020 11.758 10.175 0.4431 0.8756 0.5369 28174TIP3 OH241095 5.691 5.789 0.812 0.1178 0.3198 0.0800 28174TIP3 H141096 5.628 5.851 0.847 0.5223 0.8473 -0.1037 28174TIP3 H241097 5.743 5.761 0.887 -0.5720 -0.4191 0.3014 28175TIP3 OH241098 2.987 6.818 12.332 -0.0279 0.0087 -0.3016 28175TIP3 H141099 2.913 6.861 12.373 1.7617 2.5984 0.4126 28175TIP3 H241100 2.969 6.824 12.238 -0.6456 0.7445 -0.1479 28176TIP3 OH241101 6.551 9.464 3.059 -0.1086 0.3094 -0.3356 28176TIP3 H141102 6.504 9.434 3.137 0.2280 -0.4532 -0.4217 28176TIP3 H241103 6.637 9.490 3.090 -0.4608 1.4044 -0.2299 28177TIP3 OH241104 4.765 10.985 3.512 -0.3247 -0.1046 0.2818 28177TIP3 H141105 4.682 10.968 3.557 -0.2648 -0.5748 0.2216 28177TIP3 H241106 4.752 10.947 3.425 -0.1022 -0.0380 0.2205 28178TIP3 OH241107 10.036 4.886 9.116 -0.0656 -0.1346 -0.2533 28178TIP3 H141108 10.045 4.806 9.064 0.4228 -0.3565 0.1581 28178TIP3 H241109 9.992 4.948 9.058 -0.1029 -0.5796 -0.7093 28179TIP3 OH241110 5.039 3.039 4.580 -0.1083 -0.3562 -0.2403 28179TIP3 H141111 5.000 3.071 4.499 -0.2459 0.8979 0.2948 28179TIP3 H241112 5.121 3.086 4.588 0.2588 -1.0202 -0.0192 28180TIP3 OH241113 0.075 7.768 12.074 -0.0341 0.3228 0.7361 28180TIP3 H141114 0.160 7.726 12.069 -0.7688 -1.1001 -0.9569 28180TIP3 H241115 0.094 7.862 12.079 1.6120 -0.0421 2.0603 28181TIP3 OH241116 0.150 2.849 12.482 -0.0120 -0.0512 -0.2562 28181TIP3 H141117 0.200 2.801 12.416 -1.5433 0.2593 -1.7179 28181TIP3 H241118 0.066 2.866 12.440 -0.6687 1.0779 1.4217 28182TIP3 OH241119 6.420 -0.000 12.426 -0.3541 -0.7403 0.6866 28182TIP3 H141120 6.462 0.061 12.365 0.9054 0.6548 2.8020 28182TIP3 H241121 6.370 -0.060 12.370 1.8637 -0.4718 -1.7827 28183TIP3 OH241122 9.841 4.487 9.904 -0.4866 0.1830 0.4439 28183TIP3 H141123 9.819 4.439 9.984 1.3644 0.3248 1.0731 28183TIP3 H241124 9.825 4.424 9.834 -1.0619 -0.3056 0.9973 28184TIP3 OH241125 8.655 10.120 2.512 -0.6002 -0.4745 0.7878 28184TIP3 H141126 8.689 10.210 2.521 -1.6287 -0.0222 0.2564 28184TIP3 H241127 8.730 10.065 2.532 1.1487 0.4607 -2.4429 28185TIP3 OH241128 11.194 10.020 1.774 0.1624 -0.0617 -0.7030 28185TIP3 H141129 11.116 10.011 1.719 -0.4162 0.5349 -0.0037 28185TIP3 H241130 11.181 9.957 1.845 0.4040 -0.0844 -0.6781 28186TIP3 OH241131 9.456 7.095 3.308 0.4686 -0.2903 0.0851 28186TIP3 H141132 9.372 7.060 3.281 0.1117 1.6110 -1.4540 28186TIP3 H241133 9.435 7.171 3.362 1.2009 -0.2594 0.3471 28187TIP3 OH241134 1.677 4.568 3.940 -0.0866 -0.3410 -0.1155 28187TIP3 H141135 1.757 4.578 3.991 -0.6774 0.1916 0.7356 28187TIP3 H241136 1.640 4.485 3.969 -0.5540 0.0838 0.5305 28188TIP3 OH241137 1.637 8.545 10.983 -0.2402 0.1290 0.3677 28188TIP3 H141138 1.684 8.608 11.038 1.0349 -2.2539 2.1733 28188TIP3 H241139 1.640 8.583 10.895 -0.4454 3.0312 1.5095 28189TIP3 OH241140 5.203 8.989 4.957 -0.3499 0.1734 -0.0726 28189TIP3 H141141 5.223 8.927 4.888 1.5013 1.2451 -0.5725 28189TIP3 H241142 5.117 9.025 4.934 0.2215 0.4972 -1.8279 28190TIP3 OH241143 0.870 4.677 9.108 0.1492 -0.3902 -1.2514 28190TIP3 H141144 0.836 4.739 9.045 -1.5801 1.0190 0.9067 28190TIP3 H241145 0.819 4.597 9.093 -0.6705 0.1240 -1.2544 28191TIP3 OH241146 8.545 10.100 11.218 -0.0501 -0.5625 0.3496 28191TIP3 H141147 8.535 10.190 11.187 1.2102 0.4262 2.6112 28191TIP3 H241148 8.511 10.101 11.307 0.0533 -2.3218 0.4477 28192TIP3 OH241149 9.135 8.554 2.291 0.2080 -0.1195 -0.1948 28192TIP3 H141150 9.062 8.500 2.320 -0.3976 0.3061 -0.8938 28192TIP3 H241151 9.157 8.608 2.367 -1.8653 1.5459 -0.7008 28193TIP3 OH241152 1.791 8.984 9.139 -0.4819 -0.2027 0.4847 28193TIP3 H141153 1.815 8.903 9.185 -0.7732 -1.7530 -1.9337 28193TIP3 H241154 1.783 8.959 9.047 2.1099 3.1391 -0.8732 28194TIP3 OH241155 5.879 0.832 0.775 -0.4745 -0.1459 -0.6124 28194TIP3 H141156 5.950 0.768 0.782 -2.7201 -2.8543 -1.0694 28194TIP3 H241157 5.898 0.879 0.694 1.9009 0.7691 0.3746 28195TIP3 OH241158 7.563 4.314 3.160 0.5259 -0.7133 0.4044 28195TIP3 H141159 7.603 4.229 3.138 -0.2764 -0.6908 -1.2889 28195TIP3 H241160 7.567 4.364 3.078 0.1506 0.5523 1.1364 28196TIP3 OH241161 6.911 3.503 10.919 0.1695 -0.0048 0.2454 28196TIP3 H141162 6.897 3.414 10.951 -1.2548 -0.6200 -1.9215 28196TIP3 H241163 6.849 3.556 10.970 -1.6689 -0.8822 -0.9581 28197TIP3 OH241164 11.561 4.053 9.882 0.4719 0.1145 0.3168 28197TIP3 H141165 11.634 4.081 9.937 0.6700 -0.4251 0.3358 28197TIP3 H241166 11.498 4.125 9.888 1.0358 0.6264 0.2231 28198TIP3 OH241167 2.276 2.762 2.259 0.1737 0.2477 -0.3450 28198TIP3 H141168 2.207 2.827 2.246 -1.6474 -1.4856 0.2365 28198TIP3 H241169 2.304 2.737 2.171 0.9370 1.7808 -0.5803 28199TIP3 OH241170 4.379 10.598 10.834 0.4963 -0.3889 -0.2013 28199TIP3 H141171 4.311 10.576 10.770 2.0594 -0.9810 -1.7185 28199TIP3 H241172 4.331 10.638 10.907 -1.6701 -2.2112 -0.5094 28200TIP3 OH241173 0.463 7.000 0.059 0.1353 0.5615 -0.2271 28200TIP3 H141174 0.429 7.089 0.066 -0.0418 0.4640 0.1463 28200TIP3 H241175 0.540 7.000 0.117 -0.4451 0.1898 0.5535 28201TIP3 OH241176 9.886 10.236 8.175 0.3865 -0.2697 0.3628 28201TIP3 H141177 9.866 10.313 8.121 0.6666 -1.0999 -0.9719 28201TIP3 H241178 9.817 10.235 8.242 0.4367 1.1834 0.4555 28202TIP3 OH241179 4.806 2.641 4.211 -0.2366 0.0046 0.1691 28202TIP3 H141180 4.811 2.736 4.204 -1.0960 0.5124 4.2630 28202TIP3 H241181 4.881 2.616 4.265 -0.9643 -1.4293 0.5751 28203TIP3 OH241182 1.830 9.326 10.226 0.4252 0.2713 -0.3921 28203TIP3 H141183 1.761 9.374 10.181 -0.7598 -2.3824 -1.6177 28203TIP3 H241184 1.787 9.286 10.302 1.2405 0.6214 0.2751 28204TIP3 OH241185 2.373 9.350 1.657 -0.2212 -0.2109 -0.2903 28204TIP3 H141186 2.385 9.321 1.748 2.4618 0.2096 -0.4339 28204TIP3 H241187 2.368 9.445 1.662 1.2139 -0.0925 -0.6396 28205TIP3 OH241188 2.631 9.807 11.089 -0.1822 -0.4805 0.2745 28205TIP3 H141189 2.657 9.775 11.002 1.5817 -2.3934 1.4333 28205TIP3 H241190 2.595 9.731 11.133 -1.7815 0.6533 1.0309 28206TIP3 OH241191 1.080 8.520 12.392 -0.1463 0.5585 0.2794 28206TIP3 H141192 1.052 8.590 12.333 0.8303 -0.5638 -1.5690 28206TIP3 H241193 1.002 8.465 12.403 0.1520 -0.2736 -1.5263 28207TIP3 OH241194 5.838 1.925 8.991 -0.1101 0.2178 -0.2516 28207TIP3 H141195 5.840 1.833 9.018 -2.6864 -0.1282 -0.9592 28207TIP3 H241196 5.926 1.958 9.012 0.7079 -2.2252 0.5476 28208TIP3 OH241197 0.321 0.959 9.641 0.0233 -0.6379 0.2641 28208TIP3 H141198 0.327 1.044 9.599 -0.6407 -0.2646 0.8962 28208TIP3 H241199 0.377 0.966 9.718 0.4639 -0.9898 -0.0170 28209TIP3 OH241200 2.843 5.387 11.944 0.3192 -0.1964 0.1587 28209TIP3 H141201 2.851 5.293 11.964 -1.7941 -1.0700 -2.5180 28209TIP3 H241202 2.764 5.393 11.891 0.9889 2.9818 -0.6541 28210TIP3 OH241203 1.215 9.007 0.220 0.5597 0.6767 0.1690 28210TIP3 H141204 1.245 9.030 0.131 -0.1255 0.3660 -0.1460 28210TIP3 H241205 1.257 8.923 0.238 2.4541 1.7300 1.0207 28211TIP3 OH241206 2.673 2.887 9.896 0.7933 -0.4822 -0.1311 28211TIP3 H141207 2.720 2.954 9.945 1.1042 -1.5770 1.1303 28211TIP3 H241208 2.654 2.819 9.961 -0.1651 -1.2840 -1.2092 28212TIP3 OH241209 7.912 2.836 12.061 -1.0970 0.8503 -0.3502 28212TIP3 H141210 7.918 2.849 12.155 0.0368 0.3351 -0.3254 28212TIP3 H241211 7.891 2.922 12.026 1.9627 1.9418 0.1391 28213TIP3 OH241212 2.842 6.553 10.252 -0.5149 0.2431 0.1767 28213TIP3 H141213 2.869 6.461 10.257 -1.1925 -0.0027 -0.5140 28213TIP3 H241214 2.855 6.577 10.160 -2.1994 0.2351 -0.1067 28214TIP3 OH241215 2.459 8.944 3.815 0.0486 -0.1322 -0.1738 28214TIP3 H141216 2.538 8.950 3.870 0.4430 0.0030 -0.7519 28214TIP3 H241217 2.465 8.857 3.775 0.9931 0.6444 -1.8317 28215TIP3 OH241218 8.567 7.958 10.460 0.1248 0.7701 0.2028 28215TIP3 H141219 8.601 7.991 10.377 1.3527 -1.2357 -0.1532 28215TIP3 H241220 8.640 7.966 10.521 -0.4417 1.2616 0.8360 28216TIP3 OH241221 7.139 1.184 1.895 0.3666 1.0477 -0.2094 28216TIP3 H141222 7.195 1.167 1.820 0.0341 0.3954 -0.3114 28216TIP3 H241223 7.050 1.175 1.862 0.2173 0.7812 0.2530 28217TIP3 OH241224 8.297 5.831 2.827 0.6862 -0.0237 -0.4813 28217TIP3 H141225 8.228 5.876 2.875 1.4157 1.6594 -0.9107 28217TIP3 H241226 8.355 5.795 2.894 0.0822 -0.3357 -0.1258 28218TIP3 OH241227 7.729 0.309 9.434 -0.3567 -0.2046 0.2967 28218TIP3 H141228 7.775 0.287 9.353 -0.4724 -0.9115 0.4173 28218TIP3 H241229 7.722 0.405 9.432 -0.8077 -0.2488 -0.7741 28219TIP3 OH241230 5.504 5.519 3.726 0.4737 -0.3520 0.0530 28219TIP3 H141231 5.437 5.583 3.701 0.7220 -0.7175 -1.6574 28219TIP3 H241232 5.520 5.536 3.819 -0.4979 1.1073 -0.0185 28220TIP3 OH241233 4.158 11.556 2.466 0.0279 0.4331 0.1279 28220TIP3 H141234 4.100 11.526 2.537 -0.0135 0.8216 0.2578 28220TIP3 H241235 4.246 11.543 2.500 0.0598 3.2393 1.4132 28221TIP3 OH241236 1.824 0.039 2.768 -0.2478 0.0524 -0.2252 28221TIP3 H141237 1.839 -0.053 2.790 1.0876 0.2913 -0.0458 28221TIP3 H241238 1.857 0.047 2.678 -0.7935 0.2534 -0.4089 28222TIP3 OH241239 6.914 9.211 2.222 0.1335 0.5967 0.3557 28222TIP3 H141240 6.906 9.171 2.309 -2.1396 -0.5114 -0.2871 28222TIP3 H241241 6.975 9.284 2.235 0.6927 -0.1839 2.6263 28223TIP3 OH241242 7.845 7.301 9.161 -0.1952 0.1928 -0.1569 28223TIP3 H141243 7.814 7.350 9.237 -0.5773 0.2030 -0.3165 28223TIP3 H241244 7.803 7.343 9.086 1.3155 1.1074 -0.5270 28224TIP3 OH241245 10.003 5.554 1.796 -0.4397 -0.4706 0.3827 28224TIP3 H141246 9.957 5.493 1.854 -0.8883 -1.5073 -1.0065 28224TIP3 H241247 9.981 5.524 1.708 2.2875 -0.5523 -0.3508 28225TIP3 OH241248 10.429 1.144 2.194 0.1492 0.1304 0.2280 28225TIP3 H141249 10.436 1.087 2.117 1.9503 0.4866 0.0836 28225TIP3 H241250 10.335 1.154 2.207 -0.2063 -1.0473 -1.1009 28226TIP3 OH241251 11.131 7.536 11.618 -0.2817 0.0506 0.4346 28226TIP3 H141252 11.190 7.512 11.546 -0.6388 -1.0201 0.4807 28226TIP3 H241253 11.107 7.627 11.600 -1.1882 -0.5004 -1.3891 28227TIP3 OH241254 6.505 7.598 1.902 -0.4143 0.0493 0.5111 28227TIP3 H141255 6.495 7.529 1.836 2.9894 0.4124 -0.5962 28227TIP3 H241256 6.550 7.555 1.974 -0.2255 0.6206 0.7367 28228TIP3 OH241257 8.229 5.927 10.002 0.0107 0.5334 0.6411 28228TIP3 H141258 8.277 5.959 9.926 -1.7466 -0.8831 -1.1792 28228TIP3 H241259 8.174 6.000 10.029 -1.1640 0.3663 -1.0821 28229TIP3 OH241260 1.565 9.058 8.415 0.2614 0.4178 0.0530 28229TIP3 H141261 1.647 9.085 8.457 -0.6676 1.9508 0.9692 28229TIP3 H241262 1.575 9.084 8.324 0.5415 1.2073 0.3071 28230TIP3 OH241263 5.527 2.020 2.639 0.5063 -0.6822 0.5842 28230TIP3 H141264 5.501 1.977 2.557 3.3347 0.7277 -1.1818 28230TIP3 H241265 5.584 1.956 2.683 0.3796 -0.7666 0.6283 28231TIP3 OH241266 6.310 7.521 9.467 -0.0845 0.1358 -0.6067 28231TIP3 H141267 6.359 7.581 9.523 -1.0142 -0.9440 1.4722 28231TIP3 H241268 6.244 7.482 9.524 -1.1155 -1.0465 -2.4711 28232TIP3 OH241269 3.086 9.638 9.133 0.1504 -0.0311 0.0751 28232TIP3 H141270 3.019 9.577 9.102 -0.2803 0.0748 0.7830 28232TIP3 H241271 3.046 9.725 9.125 -0.0992 -0.0267 1.2336 28233TIP3 OH241272 4.137 7.402 1.884 -0.7559 0.6979 0.3995 28233TIP3 H141273 4.227 7.369 1.878 -0.6961 0.7735 0.8057 28233TIP3 H241274 4.082 7.324 1.874 -0.6617 0.7333 -0.4245 28234TIP3 OH241275 10.740 4.545 11.553 0.3437 0.0291 0.4701 28234TIP3 H141276 10.696 4.570 11.634 -1.7606 -1.3190 -0.1481 28234TIP3 H241277 10.743 4.449 11.556 0.4478 -0.0383 -0.9119 28235TIP3 OH241278 5.458 5.930 8.832 0.2904 -0.4879 0.3094 28235TIP3 H141279 5.362 5.930 8.823 -0.0386 -1.1111 3.1479 28235TIP3 H241280 5.474 5.953 8.923 2.8908 -0.3785 -0.0985 28236TIP3 OH241281 4.373 9.709 4.383 0.5329 -0.0933 0.0723 28236TIP3 H141282 4.436 9.690 4.452 0.0117 0.3665 0.6784 28236TIP3 H241283 4.377 9.804 4.371 1.7322 -0.3074 -1.6145 28237TIP3 OH241284 0.705 6.290 9.910 -0.7746 -0.1727 -0.1894 28237TIP3 H141285 0.767 6.223 9.881 1.3066 1.2687 0.6278 28237TIP3 H241286 0.623 6.269 9.865 0.2116 -2.3536 -1.0994 28238TIP3 OH241287 1.436 8.055 3.910 0.5023 0.1486 0.0537 28238TIP3 H141288 1.357 8.104 3.931 -0.2506 -1.1275 0.2647 28238TIP3 H241289 1.424 7.970 3.952 3.4880 1.0016 3.0807 28239TIP3 OH241290 2.456 3.409 9.551 0.5465 0.8135 0.2720 28239TIP3 H141291 2.402 3.473 9.506 0.7948 1.0162 0.2604 28239TIP3 H241292 2.544 3.423 9.516 1.0181 1.8790 1.7801 28240TIP3 OH241293 5.329 7.584 3.931 -0.4932 0.3349 0.1273 28240TIP3 H141294 5.300 7.660 3.980 1.7582 1.6914 -0.5175 28240TIP3 H241295 5.420 7.571 3.956 -0.1160 -0.6794 -1.5454 28241TIP3 OH241296 9.113 9.414 0.842 -0.2303 0.1779 0.1299 28241TIP3 H141297 9.119 9.333 0.893 0.5533 0.5649 0.6711 28241TIP3 H241298 9.203 9.433 0.817 -0.3909 0.9553 0.1140 28242TIP3 OH241299 10.302 8.168 1.200 0.7280 0.4699 -0.0428 28242TIP3 H141300 10.319 8.095 1.259 -1.5511 0.4674 0.6719 28242TIP3 H241301 10.264 8.127 1.122 -0.5007 0.8588 0.3359 28243TIP3 OH241302 7.290 10.547 8.312 -0.1291 -0.1442 0.7960 28243TIP3 H141303 7.385 10.545 8.323 0.4899 -0.1215 -2.9519 28243TIP3 H241304 7.268 10.641 8.312 0.6253 0.1450 -2.1721 28244TIP3 OH241305 6.525 8.698 12.143 -0.2736 -0.0868 -0.4234 28244TIP3 H141306 6.503 8.706 12.236 0.5755 -0.0111 -0.2192 28244TIP3 H241307 6.521 8.787 12.109 -0.2799 -0.0716 -0.3818 28245TIP3 OH241308 8.603 11.828 12.711 0.0824 0.0367 0.1370 28245TIP3 H141309 8.516 11.835 12.672 -0.0688 1.0611 0.6010 28245TIP3 H241310 8.657 11.785 12.645 -0.7204 -0.3861 -0.2513 28246TIP3 OH241311 5.972 1.891 0.346 0.4021 0.3518 0.1348 28246TIP3 H141312 5.937 1.881 0.257 -0.7963 0.0291 0.6163 28246TIP3 H241313 5.916 1.835 0.400 0.1169 1.7279 1.3401 28247TIP3 OH241314 4.771 7.644 0.955 0.5183 -0.3648 0.5257 28247TIP3 H141315 4.828 7.668 0.882 -0.9275 1.0529 -0.1906 28247TIP3 H241316 4.792 7.707 1.024 0.0179 0.0030 0.3492 28248TIP3 OH241317 6.316 6.848 4.214 0.1247 0.3160 -0.4526 28248TIP3 H141318 6.322 6.798 4.296 -1.5046 -0.3674 -0.7101 28248TIP3 H241319 6.369 6.798 4.152 0.0199 -0.0665 -0.2373 28249TIP3 OH241320 0.289 11.734 11.347 -0.0861 0.0418 -0.3320 28249TIP3 H141321 0.273 11.787 11.425 1.5833 -0.9062 0.7121 28249TIP3 H241322 0.271 11.644 11.375 1.3422 -0.3966 -0.7617 28250TIP3 OH241323 6.624 3.370 2.536 0.0147 -0.0553 -0.2694 28250TIP3 H141324 6.553 3.360 2.474 -0.1305 0.4654 -0.1966 28250TIP3 H241325 6.697 3.405 2.484 0.5962 -1.6258 -0.5742 28251TIP3 OH241326 0.116 2.523 3.506 0.3969 -0.3037 0.2716 28251TIP3 H141327 0.086 2.566 3.426 -0.2617 2.0040 1.6596 28251TIP3 H241328 0.211 2.532 3.505 0.2648 1.4131 0.6003 28252TIP3 OH241329 9.915 8.211 12.391 -0.1354 -0.3202 -0.5885 28252TIP3 H141330 9.980 8.280 12.404 -1.3111 0.6072 0.7310 28252TIP3 H241331 9.906 8.204 12.296 0.0521 1.3485 -0.7697 28253TIP3 OH241332 1.892 9.253 12.346 0.2697 0.5469 -0.2764 28253TIP3 H141333 1.909 9.330 12.291 0.2036 0.7532 -0.0061 28253TIP3 H241334 1.945 9.184 12.305 -2.1512 -0.1515 -2.5055 28254TIP3 OH241335 6.065 7.951 3.460 0.4388 0.1931 -0.1039 28254TIP3 H141336 6.012 7.883 3.502 1.3827 0.3384 1.4058 28254TIP3 H241337 6.053 7.937 3.366 -0.7905 -0.9234 0.1944 28255TIP3 OH241338 1.616 4.059 12.280 -0.2846 -0.4879 -0.1511 28255TIP3 H141339 1.607 3.984 12.338 -1.2174 0.5433 1.0851 28255TIP3 H241340 1.551 4.043 12.211 -0.8101 -0.5926 0.3597 28256TIP3 OH241341 4.005 11.270 1.723 -0.4028 -0.1240 -0.0147 28256TIP3 H141342 3.928 11.215 1.707 -1.1113 1.0153 -0.6556 28256TIP3 H241343 4.035 11.295 1.635 -0.4354 0.9636 0.2731 28257TIP3 OH241344 1.318 4.797 0.692 0.9151 -0.2923 0.3199 28257TIP3 H141345 1.247 4.844 0.648 2.5845 -0.1410 -2.4295 28257TIP3 H241346 1.344 4.729 0.630 2.8070 -0.7039 1.4757 28258TIP3 OH241347 1.960 10.299 10.202 -0.1966 0.6408 0.2219 28258TIP3 H141348 1.918 10.248 10.133 0.7702 0.3072 -0.1384 28258TIP3 H241349 1.914 10.274 10.282 1.5110 -2.4082 0.4043 28259TIP3 OH241350 11.741 4.136 8.845 0.0195 -0.1840 0.0066 28259TIP3 H141351 11.720 4.135 8.751 1.7001 -1.5999 -0.4099 28259TIP3 H241352 11.669 4.088 8.886 0.4606 -1.6616 -0.8864 28260TIP3 OH241353 0.701 7.044 0.168 -0.5221 0.3178 0.0101 28260TIP3 H141354 0.719 7.103 0.241 1.1155 1.6921 -1.4247 28260TIP3 H241355 0.786 7.007 0.145 -1.3963 -2.0523 0.3481 28261TIP3 OH241356 8.871 6.074 12.778 0.1780 0.2864 -0.1630 28261TIP3 H141357 8.935 6.145 12.788 0.2699 0.8133 -3.2963 28261TIP3 H241358 8.792 6.107 12.820 0.9286 1.2169 0.5580 28262TIP3 OH241359 11.384 5.234 3.139 -0.0552 0.2617 -0.2155 28262TIP3 H141360 11.427 5.214 3.222 0.8163 2.8047 0.0189 28262TIP3 H241361 11.451 5.219 3.073 0.1206 0.9458 -0.1894 28263TIP3 OH241362 4.791 10.795 0.897 0.0234 0.1605 -0.2887 28263TIP3 H141363 4.731 10.720 0.888 -2.4496 1.9871 0.0378 28263TIP3 H241364 4.862 10.762 0.952 -0.2071 -2.3530 -1.3669 28264TIP3 OH241365 7.935 8.296 3.768 0.6391 0.0469 0.9852 28264TIP3 H141366 7.895 8.371 3.812 -2.2012 -0.7145 -0.0855 28264TIP3 H241367 7.866 8.262 3.712 1.6043 -3.6786 1.7981 28265TIP3 OH241368 3.478 6.607 0.592 0.7466 -0.3572 -0.2421 28265TIP3 H141369 3.406 6.646 0.544 -0.1084 -2.8070 -1.1148 28265TIP3 H241370 3.442 6.586 0.678 2.0708 3.3535 1.4022 28266TIP3 OH241371 9.102 4.282 8.984 0.1479 -0.1812 -0.1609 28266TIP3 H141372 9.125 4.220 9.054 0.9071 -1.4288 -1.4644 28266TIP3 H241373 9.165 4.354 8.995 -1.1581 0.7876 1.7726 28267TIP3 OH241374 0.708 9.830 9.334 0.0493 -0.3947 -0.1280 28267TIP3 H141375 0.675 9.741 9.344 -1.8831 0.3165 0.4008 28267TIP3 H241376 0.659 9.881 9.400 1.9648 0.8577 0.4215 28268TIP3 OH241377 10.702 2.737 2.713 -0.5624 -0.9010 0.1731 28268TIP3 H141378 10.776 2.763 2.769 -0.4751 -2.1458 0.6649 28268TIP3 H241379 10.671 2.819 2.675 1.9032 -0.4815 -1.1197 28269TIP3 OH241380 1.052 2.099 8.601 0.6456 -0.1735 0.7324 28269TIP3 H141381 0.987 2.168 8.618 -1.4080 -2.1899 1.5246 28269TIP3 H241382 1.105 2.135 8.530 -1.6129 1.4477 -0.2882 28270TIP3 OH241383 5.520 5.859 10.163 0.2208 0.2113 -0.2605 28270TIP3 H141384 5.472 5.929 10.120 -0.4494 -0.0208 0.0889 28270TIP3 H241385 5.460 5.784 10.161 0.4912 -0.0277 0.3735 28271TIP3 OH241386 9.570 6.898 2.430 -0.5047 -0.7917 0.0817 28271TIP3 H141387 9.547 6.812 2.465 -2.0085 -0.5368 -0.2088 28271TIP3 H241388 9.532 6.900 2.342 -0.6090 0.2108 0.1300 28272TIP3 OH241389 8.413 3.744 12.294 0.4077 -0.2122 0.4535 28272TIP3 H141390 8.383 3.770 12.207 -0.0681 -0.5604 0.5113 28272TIP3 H241391 8.356 3.791 12.355 -0.4204 -1.3222 0.5582 28273TIP3 OH241392 5.999 7.811 8.869 0.2529 -0.4878 -0.3370 28273TIP3 H141393 5.911 7.848 8.864 -0.2452 -1.2094 2.0104 28273TIP3 H241394 6.033 7.839 8.954 1.2594 -2.3509 -0.0640 28274TIP3 OH241395 3.643 10.267 1.281 -0.1790 -0.4040 0.0716 28274TIP3 H141396 3.579 10.198 1.299 0.1252 -0.7177 -0.0331 28274TIP3 H241397 3.597 10.349 1.301 -0.1276 -0.6917 1.5154 28275TIP3 OH241398 1.505 2.283 1.089 -0.3199 0.2648 0.1995 28275TIP3 H141399 1.598 2.303 1.102 -0.2176 -0.0915 0.0082 28275TIP3 H241400 1.499 2.188 1.098 -0.3858 0.0815 -1.5555 28276TIP3 OH241401 8.023 5.995 2.653 -0.5158 -0.3649 -0.5345 28276TIP3 H141402 8.117 6.007 2.642 -0.3475 -0.1653 0.8902 28276TIP3 H241403 7.997 5.935 2.582 0.7911 -0.8922 -0.5828 28277TIP3 OH241404 4.387 0.862 4.876 0.0721 0.6251 -0.6818 28277TIP3 H141405 4.458 0.903 4.925 -0.4716 0.5632 0.1939 28277TIP3 H241406 4.417 0.773 4.858 0.9521 1.1534 -1.9317 28278TIP3 OH241407 9.302 8.271 9.732 -0.0116 -0.8077 0.1042 28278TIP3 H141408 9.370 8.237 9.674 1.6878 1.6886 0.4432 28278TIP3 H241409 9.266 8.346 9.685 -0.4653 -0.3456 1.1558 28279TIP3 OH241410 1.516 5.101 2.203 -0.2855 0.2651 -0.6995 28279TIP3 H141411 1.443 5.042 2.218 -0.7136 1.1325 0.7924 28279TIP3 H241412 1.572 5.091 2.279 0.0246 1.2172 -0.7773 28280TIP3 OH241413 0.118 10.900 3.303 -0.9258 0.5404 0.0463 28280TIP3 H141414 0.174 10.859 3.369 -0.2733 -0.0801 -0.8714 28280TIP3 H241415 0.146 10.991 3.300 0.6796 0.0417 -1.0363 28281TIP3 OH241416 2.372 5.008 4.525 0.3888 0.3702 0.4953 28281TIP3 H141417 2.465 5.006 4.544 0.5147 1.7530 0.0970 28281TIP3 H241418 2.355 4.927 4.477 0.9436 -0.9419 2.3994 28282TIP3 OH241419 0.926 2.884 1.525 -0.1854 0.2580 0.4217 28282TIP3 H141420 0.986 2.951 1.491 -1.1715 0.1585 -1.6579 28282TIP3 H241421 0.895 2.921 1.608 1.6411 0.9364 0.8624 28283TIP3 OH241422 6.774 7.071 2.076 -0.2201 0.4357 -0.1781 28283TIP3 H141423 6.747 7.059 1.985 -1.3971 0.2612 0.1813 28283TIP3 H241424 6.788 6.982 2.108 0.9752 0.5271 -0.4009 28284TIP3 OH241425 3.716 8.883 9.157 0.0941 -0.1742 -0.9119 28284TIP3 H141426 3.676 8.970 9.161 1.0749 0.2972 -1.0276 28284TIP3 H241427 3.760 8.873 9.241 2.9794 0.9628 -2.1537 28285TIP3 OH241428 3.250 9.747 12.790 0.3204 -0.2986 -0.1313 28285TIP3 H141429 3.252 9.815 12.858 -0.4346 -0.5473 0.1481 28285TIP3 H241430 3.180 9.688 12.817 0.9790 -1.2090 -0.3597 28286TIP3 OH241431 10.476 8.239 8.747 0.1891 0.1822 -0.7575 28286TIP3 H141432 10.438 8.279 8.669 -0.2613 -0.4827 -0.8828 28286TIP3 H241433 10.415 8.260 8.818 -0.4079 -0.8390 -0.9493 28287TIP3 OH241434 6.363 8.810 9.762 0.0405 0.4109 -0.1590 28287TIP3 H141435 6.339 8.798 9.669 1.4853 -0.2571 -0.4645 28287TIP3 H241436 6.291 8.769 9.810 -0.9683 1.1848 -0.9562 28288TIP3 OH241437 7.332 9.967 11.486 0.5136 0.1646 -0.2681 28288TIP3 H141438 7.369 9.882 11.465 -0.0303 -0.1298 -0.0441 28288TIP3 H241439 7.340 10.018 11.405 3.4055 0.8648 0.3388 28289TIP3 OH241440 5.453 6.986 10.613 -0.5075 0.6118 0.1079 28289TIP3 H141441 5.530 7.035 10.642 -0.6052 1.2045 -0.6221 28289TIP3 H241442 5.396 7.052 10.574 -0.2528 -0.2070 -1.7098 28290TIP3 OH241443 0.813 0.584 3.021 0.0065 -0.3322 0.2763 28290TIP3 H141444 0.743 0.635 2.980 0.8529 -0.4999 -1.4394 28290TIP3 H241445 0.893 0.613 2.978 0.7133 -1.8250 0.5212 28291TIP3 OH241446 2.690 9.435 10.217 0.6456 0.6115 -0.1697 28291TIP3 H141447 2.663 9.392 10.298 -0.3634 0.3599 -0.6239 28291TIP3 H241448 2.645 9.519 10.218 0.1575 0.3627 -0.7427 28292TIP3 OH241449 9.014 2.624 2.186 -0.1356 0.2391 -1.2546 28292TIP3 H141450 9.042 2.541 2.226 -0.1548 1.3931 1.3386 28292TIP3 H241451 8.969 2.598 2.105 0.6503 -2.1924 -0.9853 28293TIP3 OH241452 11.471 11.541 2.410 0.4682 -0.0509 0.9416 28293TIP3 H141453 11.472 11.618 2.353 -1.8404 -0.0004 0.8726 28293TIP3 H241454 11.563 11.524 2.428 1.1779 1.1476 -1.1575 28294TIP3 OH241455 7.534 9.512 9.307 -0.3689 0.0913 -0.2817 28294TIP3 H141456 7.547 9.545 9.218 0.2479 0.0664 -0.2003 28294TIP3 H241457 7.443 9.536 9.328 -0.8154 -0.6762 -1.2467 28295TIP3 OH241458 4.390 4.583 3.852 -0.2426 -0.4984 -0.1128 28295TIP3 H141459 4.359 4.560 3.765 -2.1132 0.1913 0.3193 28295TIP3 H241460 4.462 4.643 3.838 -1.5467 0.8808 -1.2200 28296TIP3 OH241461 10.426 7.338 10.293 -0.1397 -0.2445 -0.0672 28296TIP3 H141462 10.375 7.402 10.243 0.2611 -0.0055 -0.1760 28296TIP3 H241463 10.517 7.362 10.276 0.0093 -0.6853 0.1010 28297TIP3 OH241464 6.028 2.231 2.064 -0.3653 -0.1860 -0.1029 28297TIP3 H141465 6.038 2.263 2.153 -1.0359 1.8044 -0.6944 28297TIP3 H241466 6.055 2.304 2.008 -1.8660 -0.6569 -1.5377 28298TIP3 OH241467 3.517 6.332 9.614 0.2899 0.4254 -0.2448 28298TIP3 H141468 3.546 6.353 9.703 -1.4677 -0.3212 0.5574 28298TIP3 H241469 3.581 6.374 9.557 0.9033 1.7702 1.3609 28299TIP3 OH241470 9.111 4.097 3.029 0.2679 -0.3653 0.2824 28299TIP3 H141471 9.086 4.005 3.026 -0.7443 -0.1052 0.1792 28299TIP3 H241472 9.167 4.105 3.106 -2.6470 -0.3967 2.5735 28300TIP3 OH241473 6.402 6.557 0.379 0.2104 -0.6561 -0.5227 28300TIP3 H141474 6.459 6.487 0.346 2.0126 -0.1281 1.2543 28300TIP3 H241475 6.461 6.613 0.430 -1.9359 -0.1282 1.5260 28301TIP3 OH241476 10.623 2.289 4.627 -0.1256 -0.5039 0.1636 28301TIP3 H141477 10.572 2.361 4.665 0.5199 -0.6997 1.4579 28301TIP3 H241478 10.669 2.250 4.701 0.6689 -1.3463 -0.7365 28302TIP3 OH241479 8.578 0.629 10.081 -0.6023 0.0466 0.0314 28302TIP3 H141480 8.619 0.693 10.022 -1.6061 -0.2220 -0.9919 28302TIP3 H241481 8.635 0.552 10.076 0.4156 0.7041 0.9943 28303TIP3 OH241482 6.610 8.671 10.997 -0.6890 -0.4656 0.7523 28303TIP3 H141483 6.567 8.700 10.917 -0.1174 0.9384 0.9388 28303TIP3 H241484 6.696 8.640 10.969 -1.2979 -2.1089 0.5521 28304TIP3 OH241485 7.170 11.029 10.711 0.2666 -0.0657 -0.0303 28304TIP3 H141486 7.157 11.032 10.806 3.2478 0.3702 0.4601 28304TIP3 H241487 7.180 11.121 10.686 -1.6847 -0.0714 -1.0501 28305TIP3 OH241488 11.852 2.231 1.454 -0.2972 -0.2758 -0.3345 28305TIP3 H141489 11.867 2.161 1.390 0.1157 -0.1368 -0.3924 28305TIP3 H241490 11.758 2.246 1.452 -0.0971 1.1416 -2.4249 28306TIP3 OH241491 0.210 10.186 9.670 -0.1449 0.3415 0.8202 28306TIP3 H141492 0.266 10.108 9.680 1.1751 1.2629 0.8617 28306TIP3 H241493 0.256 10.255 9.718 -0.9745 1.3109 0.2546 28307TIP3 OH241494 4.488 8.336 10.904 -0.1603 -0.5793 0.9208 28307TIP3 H141495 4.469 8.278 10.830 -0.9517 1.5540 -0.6811 28307TIP3 H241496 4.432 8.412 10.889 2.1615 1.4421 1.8275 28308TIP3 OH241497 8.101 2.477 1.488 -0.4981 -0.3585 -0.1005 28308TIP3 H141498 8.108 2.555 1.432 -0.8958 0.8934 1.5080 28308TIP3 H241499 8.007 2.461 1.495 -0.3834 -2.5268 -2.3719 28309TIP3 OH241500 7.844 7.683 10.150 -0.3090 0.0673 -0.2295 28309TIP3 H141501 7.805 7.727 10.226 -0.8557 -2.4055 1.0304 28309TIP3 H241502 7.914 7.629 10.186 0.3122 -0.1397 -1.6740 28310TIP3 OH241503 3.070 1.269 3.054 0.5260 -0.1080 -0.0658 28310TIP3 H141504 3.145 1.292 2.999 -1.1796 -0.6645 -2.8135 28310TIP3 H241505 3.004 1.336 3.034 -0.1561 -0.3238 1.3654 28311TIP3 OH241506 8.654 4.797 12.725 0.0455 0.3643 0.6798 28311TIP3 H141507 8.676 4.835 12.810 -0.5116 1.3540 0.4002 28311TIP3 H241508 8.593 4.860 12.686 -0.6913 -0.6962 0.0818 28312TIP3 OH241509 0.908 7.626 10.170 0.6731 0.2780 -0.3315 28312TIP3 H141510 0.947 7.572 10.102 -0.6720 0.1432 -1.0316 28312TIP3 H241511 0.961 7.706 10.172 0.9848 0.1018 -1.2448 28313TIP3 OH241512 10.941 6.617 3.286 -0.4834 -0.6290 -0.3229 28313TIP3 H141513 10.860 6.580 3.320 -0.4965 -0.1431 0.1889 28313TIP3 H241514 10.979 6.547 3.233 -0.6363 -1.2841 0.4144 28314TIP3 OH241515 4.416 0.901 8.675 -0.0162 0.2593 -0.1825 28314TIP3 H141516 4.356 0.921 8.604 0.0057 -1.2033 -0.6531 28314TIP3 H241517 4.359 0.891 8.752 -0.2958 -0.2575 -0.4481 28315TIP3 OH241518 5.177 1.769 1.897 -0.3083 0.7349 -0.2731 28315TIP3 H141519 5.183 1.780 1.992 1.1910 -4.0437 0.4817 28315TIP3 H241520 5.085 1.751 1.881 -0.4574 0.8746 0.3740 28316TIP3 OH241521 0.858 1.533 9.033 -0.3102 0.3089 0.5643 28316TIP3 H141522 0.790 1.554 9.097 -1.6183 3.1400 -1.5484 28316TIP3 H241523 0.934 1.583 9.062 -1.4526 3.1067 -0.9077 28317TIP3 OH241524 7.359 11.575 9.534 -0.5821 -0.1607 0.2932 28317TIP3 H141525 7.295 11.561 9.604 1.9117 0.6878 2.9427 28317TIP3 H241526 7.347 11.667 9.508 -0.5395 -0.0561 0.6464 28318TIP3 OH241527 2.365 4.220 1.892 0.1368 -0.7017 0.3269 28318TIP3 H141528 2.317 4.300 1.915 0.0197 -1.4624 3.0256 28318TIP3 H241529 2.456 4.248 1.883 -0.4379 0.5041 -3.4793 28319TIP3 OH241530 0.667 6.917 10.003 0.0787 -0.0159 0.1301 28319TIP3 H141531 0.729 6.942 10.072 -0.0818 -0.5033 0.4608 28319TIP3 H241532 0.687 6.976 9.930 0.4838 0.2764 0.4697 28320TIP3 OH241533 4.125 9.745 0.810 -0.3621 -0.3864 -0.3312 28320TIP3 H141534 4.076 9.699 0.741 0.2869 -2.8456 0.7511 28320TIP3 H241535 4.210 9.702 0.811 -0.2063 -0.1085 1.6936 28321TIP3 OH241536 7.455 3.329 0.657 0.0306 0.5737 0.5133 28321TIP3 H141537 7.400 3.342 0.735 0.0103 1.3040 0.3801 28321TIP3 H241538 7.408 3.263 0.606 1.5498 -2.2792 2.5366 28322TIP3 OH241539 10.988 4.651 12.832 0.0721 0.4603 0.5557 28322TIP3 H141540 11.003 4.677 12.741 -1.2154 -0.6963 -0.0233 28322TIP3 H241541 11.037 4.716 12.883 -0.8460 2.3925 -0.8743 28323TIP3 OH241542 2.857 6.208 8.444 -0.5408 -0.2068 -0.5014 28323TIP3 H141543 2.875 6.230 8.535 -1.9198 0.5972 -0.4046 28323TIP3 H241544 2.896 6.121 8.433 2.0786 0.7844 0.0512 28324TIP3 OH241545 9.054 10.120 5.018 -0.3885 -0.2416 0.4686 28324TIP3 H141546 8.968 10.081 5.035 -0.1311 -0.6557 0.8582 28324TIP3 H241547 9.116 10.047 5.027 -0.0607 -0.1031 -0.5494 28325TIP3 OH241548 1.452 4.591 2.334 0.6837 0.4174 -0.5529 28325TIP3 H141549 1.546 4.576 2.322 0.7173 0.5818 -0.5042 28325TIP3 H241550 1.410 4.515 2.295 0.8262 0.4961 -0.8632 28326TIP3 OH241551 1.515 8.164 4.234 -0.2214 -0.3560 -0.4169 28326TIP3 H141552 1.581 8.194 4.297 -0.8977 0.8450 -0.2324 28326TIP3 H241553 1.490 8.077 4.265 0.7465 -0.5230 -0.0748 28327TIP3 OH241554 10.269 1.471 9.384 -0.3470 -0.5271 0.5847 28327TIP3 H141555 10.188 1.460 9.433 -0.8168 2.2334 0.5339 28327TIP3 H241556 10.321 1.533 9.434 1.4656 -1.6399 0.2146 28328TIP3 OH241557 0.479 4.628 9.836 0.3725 -0.4389 -0.1572 28328TIP3 H141558 0.509 4.669 9.755 -0.6172 2.9791 1.0346 28328TIP3 H241559 0.535 4.666 9.904 0.3333 -2.2430 0.9629 28329TIP3 OH241560 1.904 3.400 1.947 -0.2862 -0.0238 -0.9054 28329TIP3 H141561 1.975 3.336 1.941 0.1881 0.4621 -0.5695 28329TIP3 H241562 1.943 3.482 1.917 -0.6540 0.2888 -0.5331 28330TIP3 OH241563 10.227 0.350 10.818 -0.3724 0.7073 -0.1283 28330TIP3 H141564 10.252 0.335 10.726 -1.2517 -0.3440 -0.2227 28330TIP3 H241565 10.183 0.269 10.844 0.9605 0.4829 1.6211 28331TIP3 OH241566 6.424 7.362 12.515 -0.3464 -0.7584 -0.1678 28331TIP3 H141567 6.361 7.336 12.581 -1.4242 0.1701 -0.8028 28331TIP3 H241568 6.371 7.393 12.442 0.8442 0.2588 -0.6326 28332TIP3 OH241569 5.963 4.119 12.260 0.2546 -0.0184 -0.2251 28332TIP3 H141570 6.006 4.125 12.175 -0.9830 1.0587 -0.8227 28332TIP3 H241571 6.002 4.043 12.302 2.2967 0.5805 -0.9420 28333TIP3 OH241572 8.424 1.953 2.118 -0.2953 -0.0000 -0.4795 28333TIP3 H141573 8.482 1.966 2.043 0.1497 -0.3682 -0.1994 28333TIP3 H241574 8.395 2.041 2.141 -2.2877 -0.0184 -2.5299 28334TIP3 OH241575 0.722 10.683 10.438 -0.2571 0.7581 -0.1387 28334TIP3 H141576 0.730 10.778 10.448 0.0791 0.6195 0.9940 28334TIP3 H241577 0.769 10.664 10.357 -0.2583 1.5447 -0.3341 28335TIP3 OH241578 2.113 7.844 9.271 0.4803 -0.1295 -0.6319 28335TIP3 H141579 2.127 7.779 9.202 -0.6663 2.1743 -3.2040 28335TIP3 H241580 2.019 7.860 9.270 0.6793 1.2446 0.2226 28336TIP3 OH241581 10.616 5.012 0.605 -0.1428 0.3758 0.5819 28336TIP3 H141582 10.534 4.973 0.637 1.6279 -4.1820 0.2032 28336TIP3 H241583 10.671 5.018 0.683 0.3682 -0.0695 0.2626 28337TIP3 OH241584 8.756 6.046 11.165 -0.1469 0.0325 -0.4400 28337TIP3 H141585 8.702 6.121 11.190 -0.5532 -0.1445 -0.7731 28337TIP3 H241586 8.799 6.019 11.246 -1.2655 -0.4019 0.0293 28338TIP3 OH241587 6.399 10.330 4.413 -0.4347 0.1515 0.6375 28338TIP3 H141588 6.428 10.250 4.457 -2.4447 -1.4216 -0.7042 28338TIP3 H241589 6.304 10.329 4.423 -0.4470 3.4073 2.1895 28339TIP3 OH241590 0.858 3.797 11.577 0.2820 0.0461 0.0443 28339TIP3 H141591 0.912 3.802 11.499 -1.9960 0.0352 -1.6367 28339TIP3 H241592 0.799 3.872 11.571 -1.5401 -1.2721 0.4255 28340TIP3 OH241593 4.616 2.797 11.856 0.4952 -0.1004 0.3212 28340TIP3 H141594 4.683 2.829 11.796 1.9026 -1.9154 0.8186 28340TIP3 H241595 4.603 2.868 11.918 1.5222 0.5192 -0.1477 28341TIP3 OH241596 4.986 10.920 7.824 0.1211 -0.2592 -0.6538 28341TIP3 H141597 5.004 10.840 7.774 -1.4586 0.1343 -1.9086 28341TIP3 H241598 4.914 10.896 7.883 1.7511 -0.6272 1.3204 28342TIP3 OH241599 10.162 8.377 12.319 0.3753 0.2605 0.7033 28342TIP3 H141600 10.244 8.382 12.271 0.4116 -0.1243 0.7207 28342TIP3 H241601 10.144 8.468 12.345 0.1845 0.5214 -0.3102 28343TIP3 OH241602 2.595 3.876 1.804 0.0003 -0.6143 0.5829 28343TIP3 H141603 2.664 3.935 1.774 0.8740 -1.5095 0.7641 28343TIP3 H241604 2.615 3.792 1.761 -2.9453 -0.1236 -2.1374 28344TIP3 OH241605 7.931 0.340 1.299 -0.0417 0.3698 -0.2729 28344TIP3 H141606 7.904 0.262 1.348 -0.3546 1.8208 2.0033 28344TIP3 H241607 7.990 0.306 1.232 -0.1217 -1.8140 0.6674 28345TIP3 OH241608 3.889 6.789 3.055 0.4847 -0.0452 0.1121 28345TIP3 H141609 3.948 6.741 2.996 2.0026 0.4664 1.1436 28345TIP3 H241610 3.818 6.728 3.072 -0.4106 0.0270 -2.7585 28346TIP3 OH241611 10.429 6.613 12.831 0.0198 -0.8860 0.0350 28346TIP3 H141612 10.368 6.678 12.866 0.3822 0.2402 -1.3429 28346TIP3 H241613 10.505 6.663 12.805 -0.7460 -1.3767 -3.6548 28347TIP3 OH241614 3.328 2.534 4.528 0.0403 -0.3529 -0.7530 28347TIP3 H141615 3.312 2.440 4.534 0.1906 -0.3526 -0.2399 28347TIP3 H241616 3.396 2.551 4.594 -0.1912 0.1549 -0.6387 28348TIP3 OH241617 2.938 4.122 9.737 0.1031 -0.2672 -0.3088 28348TIP3 H141618 3.026 4.087 9.725 0.1738 -0.4837 0.7969 28348TIP3 H241619 2.887 4.048 9.770 -0.1654 0.2106 0.3519 28349TIP3 OH241620 8.612 9.349 9.739 0.3723 -0.5144 -0.1758 28349TIP3 H141621 8.700 9.330 9.708 0.8253 0.7895 0.2362 28349TIP3 H241622 8.564 9.376 9.661 -0.6476 -4.2467 -1.0233 28350TIP3 OH241623 9.140 9.771 9.336 0.3190 0.1624 0.1156 28350TIP3 H141624 9.232 9.745 9.336 -0.1538 -1.6032 -0.2539 28350TIP3 H241625 9.138 9.848 9.278 1.6150 0.5364 0.5217 28351TIP3 OH241626 3.603 6.409 9.864 -0.6164 0.3132 -0.6376 28351TIP3 H141627 3.555 6.492 9.867 -0.8240 0.1865 1.8168 28351TIP3 H241628 3.587 6.369 9.950 1.1445 -1.3087 -0.9947 28352TIP3 OH241629 6.104 3.834 10.629 0.1347 -0.1445 0.3569 28352TIP3 H141630 6.103 3.787 10.546 -2.4584 -3.3969 1.9879 28352TIP3 H241631 6.119 3.766 10.695 -0.6985 1.8372 2.7418 28353TIP3 OH241632 1.393 2.777 11.756 -0.1142 0.2216 0.5278 28353TIP3 H141633 1.382 2.770 11.661 -0.0552 -0.0069 0.5372 28353TIP3 H241634 1.467 2.720 11.776 0.0107 0.4388 0.6850 28354TIP3 OH241635 8.906 7.305 1.511 0.0570 0.0054 0.1497 28354TIP3 H141636 8.964 7.334 1.441 1.1792 -0.1619 0.9759 28354TIP3 H241637 8.932 7.356 1.588 1.5718 -2.4833 1.4471 28355TIP3 OH241638 9.160 7.794 10.810 0.2166 -0.0838 -0.0589 28355TIP3 H141639 9.134 7.718 10.862 1.1487 -0.6197 -0.3573 28355TIP3 H241640 9.135 7.771 10.721 -0.8049 0.5730 0.0398 28356TIP3 OH241641 5.154 6.590 3.490 0.3458 -1.0111 -0.1536 28356TIP3 H141642 5.131 6.513 3.438 -0.5594 -0.1343 -1.1159 28356TIP3 H241643 5.074 6.611 3.538 0.2745 -0.1377 -0.6283 28357TIP3 OH241644 11.253 1.472 9.218 -0.3748 -0.5409 -0.3428 28357TIP3 H141645 11.168 1.516 9.217 0.3630 1.4281 3.9262 28357TIP3 H241646 11.250 1.414 9.294 1.4992 -1.8846 -1.2118 28358TIP3 OH241647 6.634 8.147 12.220 -0.0033 -0.1275 0.0038 28358TIP3 H141648 6.604 8.073 12.272 2.0450 -1.6232 -0.8272 28358TIP3 H241649 6.729 8.138 12.217 0.1818 1.5876 -1.5517 28359TIP3 OH241650 3.525 4.115 1.465 0.6763 -0.0662 -0.8737 28359TIP3 H141651 3.610 4.157 1.458 0.3314 1.3105 1.9426 28359TIP3 H241652 3.505 4.116 1.558 -2.4569 -0.2385 -1.4322 28360TIP3 OH241653 7.968 3.993 3.681 0.1515 0.0759 0.0509 28360TIP3 H141654 7.894 3.936 3.662 0.3884 0.2483 -1.4906 28360TIP3 H241655 8.045 3.946 3.649 1.0381 -0.9157 3.2135 28361TIP3 OH241656 11.848 5.483 0.386 -0.3343 -0.3942 0.4231 28361TIP3 H141657 11.878 5.427 0.314 0.6234 -0.9318 1.2155 28361TIP3 H241658 11.787 5.428 0.435 0.4048 -0.6629 1.0517 28362TIP3 OH241659 5.587 9.271 1.505 1.2623 -0.0773 -0.3380 28362TIP3 H141660 5.516 9.211 1.529 1.3123 0.5318 1.5224 28362TIP3 H241661 5.620 9.238 1.422 -0.3341 -1.1513 -0.5780 28363TIP3 OH241662 5.727 8.896 0.072 -0.0157 -0.3563 0.0299 28363TIP3 H141663 5.798 8.832 0.077 0.1123 -0.2752 -0.7117 28363TIP3 H241664 5.650 8.847 0.101 0.1119 -0.8123 -0.3808 28364TIP3 OH241665 0.421 3.888 3.128 0.1744 -0.0428 0.4169 28364TIP3 H141666 0.398 3.796 3.118 1.1475 -0.2682 0.1996 28364TIP3 H241667 0.425 3.922 3.038 -0.9042 0.4125 0.5161 28365TIP3 OH241668 6.497 1.622 10.673 0.0216 0.0939 0.4117 28365TIP3 H141669 6.495 1.609 10.578 1.7542 -1.0560 0.4774 28365TIP3 H241670 6.413 1.589 10.704 -1.7032 2.8827 -0.9099 28366TIP3 OH241671 8.997 5.739 9.301 0.5596 -0.4703 -0.1742 28366TIP3 H141672 8.938 5.693 9.361 -3.1866 0.3563 -2.8487 28366TIP3 H241673 9.038 5.670 9.249 0.8109 -1.0131 0.7319 28367TIP3 OH241674 8.156 2.531 10.402 -0.0500 0.2355 -0.0478 28367TIP3 H141675 8.150 2.621 10.372 -0.3814 0.9746 2.0874 28367TIP3 H241676 8.090 2.523 10.470 0.0892 -1.5805 -0.0642 28368TIP3 OH241677 6.651 0.018 3.618 -0.3970 0.0748 0.4077 28368TIP3 H141678 6.569 0.051 3.654 -0.5480 -1.6446 1.7749 28368TIP3 H241679 6.685 -0.040 3.686 1.8875 0.6116 -0.1809 28369TIP3 OH241680 10.079 6.789 8.528 0.1274 0.5324 -0.4497 28369TIP3 H141681 10.019 6.864 8.531 0.3672 0.7817 -1.3663 28369TIP3 H241682 10.050 6.738 8.452 0.4186 0.0949 -0.2711 28370TIP3 OH241683 7.614 0.360 11.006 0.9303 -0.0825 0.3331 28370TIP3 H141684 7.539 0.302 11.016 -0.1293 1.3208 0.8303 28370TIP3 H241685 7.690 0.303 11.017 0.0194 -1.8023 -1.5164 28371TIP3 OH241686 2.553 7.711 0.223 -0.1599 -0.1728 -0.0887 28371TIP3 H141687 2.580 7.740 0.136 -2.1905 0.0612 -0.6755 28371TIP3 H241688 2.520 7.790 0.266 -0.6727 -0.5888 0.2992 28372TIP3 OH241689 7.508 1.121 0.766 -0.3826 -0.1979 -0.1797 28372TIP3 H141690 7.450 1.189 0.801 -0.5500 -0.7413 0.6227 28372TIP3 H241691 7.487 1.043 0.817 1.5696 -0.2296 0.6460 28373TIP3 OH241692 5.667 0.537 4.416 0.3244 -0.2322 -0.2970 28373TIP3 H141693 5.665 0.512 4.508 0.3983 -0.7024 -0.4193 28373TIP3 H241694 5.758 0.563 4.401 0.4178 -0.5754 -0.3419 28374TIP3 OH241695 11.606 4.774 0.676 0.0117 -0.0592 -0.5105 28374TIP3 H141696 11.645 4.829 0.608 0.4349 -0.5578 -0.6787 28374TIP3 H241697 11.536 4.827 0.713 1.9160 1.5492 0.9673 28375TIP3 OH241698 11.884 11.777 1.878 -0.2226 -0.3402 0.6379 28375TIP3 H141699 11.965 11.811 1.840 0.6465 -2.4327 0.5029 28375TIP3 H241700 11.823 11.775 1.805 -0.4174 1.1840 0.7228 28376TIP3 OH241701 6.928 6.099 2.829 -0.9249 0.4771 0.3841 28376TIP3 H141702 6.877 6.053 2.896 -0.7189 0.1050 0.2936 28376TIP3 H241703 6.863 6.135 2.769 -1.0888 0.2341 0.4142 28377TIP3 OH241704 11.881 7.085 12.800 0.1610 0.4647 -0.1991 28377TIP3 H141705 11.905 7.159 12.856 -0.7400 0.8079 -0.2571 28377TIP3 H241706 11.958 7.028 12.802 -0.3767 -0.3230 2.7125 28378TIP3 OH241707 8.805 2.432 2.698 0.1927 0.9424 -0.4514 28378TIP3 H141708 8.738 2.492 2.666 -1.5614 -0.0755 1.0950 28378TIP3 H241709 8.771 2.345 2.677 0.4892 0.3645 1.2758 28379TIP3 OH241710 4.517 11.743 3.072 -0.1357 0.3207 -0.5967 28379TIP3 H141711 4.604 11.723 3.107 -0.1624 -0.6468 -1.0523 28379TIP3 H241712 4.502 11.676 3.004 -1.7540 -0.3099 0.3213 28380TIP3 OH241713 1.469 6.659 10.278 -0.1042 -0.1215 -0.0911 28380TIP3 H141714 1.524 6.615 10.343 1.5914 -1.6802 -2.3931 28380TIP3 H241715 1.380 6.643 10.307 0.5658 0.1130 2.3400 28381TIP3 OH241716 1.013 8.903 12.884 0.0854 -0.2663 0.0048 28381TIP3 H141717 1.081 8.849 12.923 0.1347 -1.5647 -1.7473 28381TIP3 H241718 1.060 8.975 12.842 0.3232 -0.7080 -0.4958 28382TIP3 OH241719 1.983 6.525 2.966 0.3159 -0.2453 -0.1227 28382TIP3 H141720 1.983 6.430 2.960 1.1963 -0.2633 -0.0935 28382TIP3 H241721 1.891 6.550 2.968 0.0170 -1.2753 2.7807 28383TIP3 OH241722 9.160 10.271 2.163 0.0012 0.3849 -0.1988 28383TIP3 H141723 9.129 10.197 2.110 0.4411 -0.7519 1.0526 28383TIP3 H241724 9.253 10.254 2.176 0.0002 0.8826 0.5365 28384TIP3 OH241725 10.188 7.602 11.349 0.1145 0.4531 0.1272 28384TIP3 H141726 10.227 7.514 11.344 -0.9678 -0.1316 1.3858 28384TIP3 H241727 10.100 7.591 11.314 -0.0430 1.0356 0.3323 28385TIP3 OH241728 2.575 2.862 0.040 -0.1978 0.3200 0.4193 28385TIP3 H141729 2.538 2.924 -0.022 -1.0167 0.4112 0.9828 28385TIP3 H241730 2.669 2.875 0.034 -0.2687 0.3310 -0.7871 28386TIP3 OH241731 6.794 0.118 10.208 -0.3015 0.5064 -0.1550 28386TIP3 H141732 6.699 0.130 10.206 -0.0958 2.8067 0.7279 28386TIP3 H241733 6.808 0.051 10.274 -1.3138 -0.0155 -0.4444 28387TIP3 OH241734 7.661 5.110 3.910 0.9577 -0.4047 0.1851 28387TIP3 H141735 7.708 5.094 3.993 0.9676 1.0055 0.4840 28387TIP3 H241736 7.623 5.026 3.887 1.1919 -0.8912 1.4886 28388TIP3 OH241737 10.650 2.851 9.644 0.3271 0.2698 -0.5173 28388TIP3 H141738 10.651 2.947 9.649 0.1273 0.2202 1.1100 28388TIP3 H241739 10.640 2.832 9.551 0.2839 1.8332 -0.8635 28389TIP3 OH241740 10.734 7.330 9.570 0.0266 -0.2088 0.2483 28389TIP3 H141741 10.803 7.291 9.516 1.9168 -0.4877 2.6835 28389TIP3 H241742 10.684 7.255 9.603 0.7100 -0.2759 1.1681 28390TIP3 OH241743 8.509 7.460 10.770 0.2355 -0.3608 -0.2861 28390TIP3 H141744 8.488 7.553 10.780 0.3046 -0.3685 -0.0625 28390TIP3 H241745 8.475 7.419 10.850 1.0365 -0.3861 0.0514 28391TIP3 OH241746 9.729 1.687 8.579 0.3137 -0.0611 0.5234 28391TIP3 H141747 9.672 1.681 8.655 0.2673 -0.9811 0.4252 28391TIP3 H241748 9.709 1.609 8.527 -0.8954 1.3707 -1.3179 28392TIP3 OH241749 8.048 8.647 1.646 0.3643 -0.4687 -0.5660 28392TIP3 H141750 8.007 8.614 1.727 -0.3870 -1.6652 -1.3971 28392TIP3 H241751 8.081 8.733 1.669 0.5027 -0.9388 1.1349 28393TIP3 OH241752 10.886 9.185 8.097 -0.8538 0.0080 0.2561 28393TIP3 H141753 10.932 9.259 8.058 -0.3486 0.0628 0.9300 28393TIP3 H241754 10.892 9.116 8.031 -1.2521 0.5378 -0.3372 28394TIP3 OH241755 10.482 0.972 3.541 -0.2016 0.2995 -0.0690 28394TIP3 H141756 10.536 0.919 3.599 -1.0945 -0.1715 0.3400 28394TIP3 H241757 10.515 1.061 3.554 1.8728 -0.1988 -1.3882 28395TIP3 OH241758 1.674 6.934 0.975 -0.2782 0.3247 -0.0246 28395TIP3 H141759 1.649 6.949 1.066 0.6884 -1.0761 0.5156 28395TIP3 H241760 1.750 6.876 0.981 0.7286 1.3974 -1.6804 28396TIP3 OH241761 5.042 5.309 11.537 0.0000 -0.1418 -0.3745 28396TIP3 H141762 4.992 5.375 11.586 0.3482 0.1909 -0.4558 28396TIP3 H241763 5.096 5.266 11.604 0.2330 0.0877 -0.4114 28397TIP3 OH241764 1.011 9.878 1.474 0.0103 0.3546 -0.4321 28397TIP3 H141765 1.070 9.873 1.398 -1.4803 0.2153 -1.6366 28397TIP3 H241766 1.007 9.971 1.495 0.6334 0.3682 -0.3674 28398TIP3 OH241767 9.621 1.181 3.720 0.0705 0.4423 0.2201 28398TIP3 H141768 9.566 1.255 3.695 -0.7611 0.4252 1.8871 28398TIP3 H241769 9.705 1.198 3.676 -1.0390 0.7393 -1.9316 28399TIP3 OH241770 3.947 9.378 10.110 0.2521 -0.4669 -0.3173 28399TIP3 H141771 3.911 9.405 10.194 1.8574 -1.2559 0.6736 28399TIP3 H241772 3.912 9.442 10.047 1.5852 2.1788 1.4637 28400TIP3 OH241773 2.895 0.119 10.186 -0.7390 0.2870 0.0249 28400TIP3 H141774 2.943 0.059 10.243 -0.8555 -1.7726 -1.8927 28400TIP3 H241775 2.809 0.129 10.228 -1.2813 -2.2083 -0.3093 28401TIP3 OH241776 7.948 1.420 10.779 0.0918 0.6170 -0.6115 28401TIP3 H141777 7.930 1.434 10.686 -1.2498 0.1556 -0.4335 28401TIP3 H241778 7.889 1.479 10.824 0.9568 1.0605 -0.0445 28402TIP3 OH241779 10.170 2.629 9.213 0.3024 -0.2788 -0.2783 28402TIP3 H141780 10.079 2.622 9.184 0.6989 -0.5831 -1.5284 28402TIP3 H241781 10.165 2.675 9.297 -1.0764 -1.1956 0.1731 28403TIP3 OH241782 1.016 11.851 3.570 0.0927 0.0342 0.1005 28403TIP3 H141783 1.068 11.931 3.576 -0.8849 0.6822 0.0128 28403TIP3 H241784 1.052 11.806 3.493 0.2608 0.6668 -0.2036 28404TIP3 OH241785 5.771 7.311 0.715 -0.3247 -0.4114 0.0856 28404TIP3 H141786 5.779 7.385 0.774 0.9670 -0.4547 0.0042 28404TIP3 H241787 5.853 7.263 0.726 -0.1644 -0.5655 -1.5310 28405TIP3 OH241788 7.829 4.635 9.683 -0.3821 0.0537 -0.0990 28405TIP3 H141789 7.780 4.613 9.604 -0.4054 3.0404 -1.0267 28405TIP3 H241790 7.864 4.722 9.666 2.9399 -0.7830 1.6501 28406TIP3 OH241791 8.676 6.889 3.026 0.1858 -0.0949 0.2350 28406TIP3 H141792 8.689 6.949 3.099 0.0825 0.6796 -0.3671 28406TIP3 H241793 8.590 6.850 3.042 -0.0570 0.4416 0.2809 28407TIP3 OH241794 8.209 0.308 10.372 0.7498 0.1089 0.2174 28407TIP3 H141795 8.251 0.320 10.287 0.9069 -2.0074 -0.0531 28407TIP3 H241796 8.280 0.321 10.435 0.7150 1.2995 0.0371 28408TIP3 OH241797 4.925 8.617 1.352 0.1049 0.2191 -0.0948 28408TIP3 H141798 4.845 8.586 1.394 -0.9208 1.9454 -0.6331 28408TIP3 H241799 4.982 8.541 1.349 -1.7348 -1.2296 -0.2025 28409TIP3 OH241800 8.724 9.611 9.026 -0.1773 0.6662 0.0720 28409TIP3 H141801 8.787 9.540 9.011 -0.8883 -1.0388 3.8384 28409TIP3 H241802 8.643 9.565 9.052 -1.5540 2.8437 -0.1382 28410TIP3 OH241803 11.169 11.650 11.949 0.0511 -0.2969 0.3743 28410TIP3 H141804 11.235 11.611 11.892 0.3438 -3.0190 2.3978 28410TIP3 H241805 11.096 11.588 11.948 -0.2677 -0.0149 2.2692 28411TIP3 OH241806 5.740 2.373 12.295 0.5036 -0.3618 -0.1416 28411TIP3 H141807 5.683 2.430 12.346 3.2465 2.8717 -0.3371 28411TIP3 H241808 5.769 2.306 12.358 1.8039 2.0142 1.9425 28412TIP3 OH241809 6.985 6.138 10.147 0.6016 -0.1028 0.0076 28412TIP3 H141810 6.919 6.082 10.108 0.4671 0.6831 -0.9415 28412TIP3 H241811 7.069 6.099 10.122 0.5027 -0.2747 -0.0531 28413TIP3 OH241812 3.042 8.958 2.051 0.2396 0.6646 -0.0337 28413TIP3 H141813 3.108 8.954 2.121 0.1057 -0.7832 0.0458 28413TIP3 H241814 3.080 8.906 1.980 -0.4666 0.4800 -0.2858 28414TIP3 OH241815 0.289 6.098 12.936 -0.0999 -0.0231 0.4359 28414TIP3 H141816 0.195 6.116 12.944 0.1424 1.4346 0.1199 28414TIP3 H241817 0.329 6.183 12.920 1.1460 -0.8030 -0.7881 28415TIP3 OH241818 5.867 10.867 1.795 -0.3786 0.4574 0.0867 28415TIP3 H141819 5.820 10.805 1.738 0.8641 -0.0510 -0.4427 28415TIP3 H241820 5.934 10.813 1.837 0.8141 1.4655 -0.4820 28416TIP3 OH241821 10.538 8.133 0.088 0.0309 -0.1156 -0.3517 28416TIP3 H141822 10.578 8.049 0.112 0.7381 0.5203 0.8198 28416TIP3 H241823 10.607 8.178 0.039 0.7059 0.8650 1.4142 28417TIP3 OH241824 1.520 8.174 3.645 -0.0858 -0.2198 0.4426 28417TIP3 H141825 1.535 8.134 3.560 0.6207 0.4300 0.2608 28417TIP3 H241826 1.482 8.103 3.698 1.1014 -1.1256 0.1120 28418TIP3 OH241827 8.000 3.428 12.119 -0.3289 0.0569 -0.0501 28418TIP3 H141828 8.043 3.346 12.142 0.0423 -0.1568 -1.4032 28418TIP3 H241829 7.967 3.462 12.202 -0.2956 -1.3433 0.5705 28419TIP3 OH241830 5.870 5.157 11.537 0.4735 0.0711 0.0774 28419TIP3 H141831 5.915 5.233 11.500 -0.7893 0.8145 0.0353 28419TIP3 H241832 5.932 5.084 11.524 0.4688 0.4488 -2.6997 28420TIP3 OH241833 10.278 10.696 1.348 0.0353 -0.7819 0.6010 28420TIP3 H141834 10.253 10.626 1.287 0.8333 0.6761 -1.5320 28420TIP3 H241835 10.368 10.719 1.323 0.5287 -0.3546 2.6120 28421TIP3 OH241836 6.058 9.452 12.685 0.4736 -0.0408 -0.4634 28421TIP3 H141837 6.041 9.546 12.686 2.0463 0.3234 -2.0979 28421TIP3 H241838 6.019 9.421 12.603 0.8222 -0.6232 -0.4189 28422TIP3 OH241839 4.613 1.165 10.260 0.1692 0.4845 0.1496 28422TIP3 H141840 4.588 1.197 10.347 1.8110 1.5473 0.2905 28422TIP3 H241841 4.701 1.201 10.246 1.1422 -1.9976 -0.7684 28423TIP3 OH241842 4.558 0.835 9.328 -0.5035 -0.1538 -0.2114 28423TIP3 H141843 4.519 0.866 9.410 -0.2978 -0.9240 0.1869 28423TIP3 H241844 4.634 0.892 9.314 0.9584 -1.5795 1.4796 28424TIP3 OH241845 5.705 8.930 2.673 -0.6802 0.3989 0.1831 28424TIP3 H141846 5.778 8.973 2.628 -1.8973 0.7963 -1.5490 28424TIP3 H241847 5.669 8.997 2.731 0.6881 -0.0036 1.5566 28425TIP3 OH241848 1.936 0.580 10.075 0.2534 -0.0751 -0.4777 28425TIP3 H141849 1.910 0.670 10.096 1.5490 0.4726 -1.0890 28425TIP3 H241850 1.895 0.563 9.990 -1.5635 -0.7911 0.4826 28426TIP3 OH241851 3.757 11.714 11.966 0.1261 0.3173 -0.4400 28426TIP3 H141852 3.698 11.642 11.942 1.4465 -0.8584 -0.3004 28426TIP3 H241853 3.713 11.758 12.038 -0.1477 -1.1688 0.3522 28427TIP3 OH241854 3.115 9.427 0.213 -0.2364 -0.0968 -0.9681 28427TIP3 H141855 3.190 9.376 0.183 -0.2433 -0.5020 -0.3246 28427TIP3 H241856 3.051 9.420 0.141 -0.2011 -0.9238 -0.9334 28428TIP3 OH241857 11.382 2.380 3.967 -0.0523 0.7221 0.1831 28428TIP3 H141858 11.389 2.448 3.899 -1.7990 -0.7987 -1.6434 28428TIP3 H241859 11.448 2.404 4.032 1.2924 2.6156 -1.7489 28429TIP3 OH241860 0.225 5.774 11.266 0.2571 -0.5958 0.1920 28429TIP3 H141861 0.298 5.816 11.312 -0.1154 1.9580 -1.3356 28429TIP3 H241862 0.152 5.834 11.278 -1.1442 -2.2576 0.2365 28430TIP3 OH241863 8.584 8.746 2.694 -0.4437 -0.2371 -0.7128 28430TIP3 H141864 8.668 8.716 2.727 -0.1476 1.7996 0.5415 28430TIP3 H241865 8.551 8.672 2.642 1.3889 -1.6490 0.0172 28431TIP3 OH241866 10.303 10.284 2.488 0.0256 -0.4321 -0.0533 28431TIP3 H141867 10.354 10.250 2.562 -0.6877 1.6305 1.4865 28431TIP3 H241868 10.346 10.366 2.466 -0.8002 -0.2022 -0.8182 28432TIP3 OH241869 7.594 2.402 0.806 1.0952 0.1747 -0.0480 28432TIP3 H141870 7.658 2.470 0.787 2.1826 -1.1035 -1.1967 28432TIP3 H241871 7.518 2.423 0.752 1.3415 0.5682 -0.2395 28433TIP3 OH241872 1.775 1.897 0.872 0.0719 -0.1205 -0.5300 28433TIP3 H141873 1.728 1.945 0.939 3.1860 -2.1701 3.5687 28433TIP3 H241874 1.710 1.837 0.835 -1.4891 0.0248 1.8133 28434TIP3 OH241875 2.398 4.465 12.399 0.1609 -0.3331 0.9842 28434TIP3 H141876 2.435 4.378 12.381 -0.5635 -0.6206 0.8612 28434TIP3 H241877 2.327 4.449 12.461 -2.1013 -0.2971 -1.3964 28435TIP3 OH241878 4.108 7.186 11.252 -0.3531 0.1436 0.3647 28435TIP3 H141879 4.133 7.237 11.175 -2.2507 -0.7319 -0.9154 28435TIP3 H241880 4.117 7.247 11.325 0.9796 1.1640 -0.6034 28436TIP3 OH241881 3.231 11.636 5.094 0.0074 -0.3074 0.3968 28436TIP3 H141882 3.225 11.730 5.081 -1.3544 -0.3288 0.6829 28436TIP3 H241883 3.162 11.599 5.040 1.9078 -1.3706 -1.4544 28437TIP3 OH241884 9.667 3.211 9.426 -0.2628 -0.1116 -0.8233 28437TIP3 H141885 9.600 3.258 9.474 -0.2171 -0.9172 0.0677 28437TIP3 H241886 9.669 3.252 9.340 -1.2188 0.5445 -0.5442 28438TIP3 OH241887 0.788 0.729 0.034 0.4788 0.4388 -0.1734 28438TIP3 H141888 0.745 0.710 0.117 0.7399 0.7712 0.0345 28438TIP3 H241889 0.728 0.788 -0.011 -0.2774 -0.7445 -0.7691 28439TIP3 OH241890 2.324 0.682 0.845 0.2062 -0.7594 -0.1230 28439TIP3 H141891 2.232 0.659 0.860 -0.0871 0.3849 -0.0946 28439TIP3 H241892 2.359 0.609 0.793 -0.8666 -0.9200 -0.6448 28440TIP3 OH241893 6.602 0.313 3.893 0.0330 -0.3459 0.0243 28440TIP3 H141894 6.641 0.259 3.962 1.1069 0.0887 -0.2237 28440TIP3 H241895 6.602 0.401 3.929 -0.2082 -0.2578 -0.1936 28441TIP3 OH241896 0.247 1.114 8.906 -0.4306 0.1630 0.2552 28441TIP3 H141897 0.328 1.073 8.935 -0.0611 -0.4727 -1.5635 28441TIP3 H241898 0.272 1.164 8.828 -1.8494 -0.3953 -0.5940 28442TIP3 OH241899 11.524 6.401 2.970 -0.4876 -0.7403 0.0428 28442TIP3 H141900 11.586 6.462 2.929 0.9724 -0.0609 3.0150 28442TIP3 H241901 11.449 6.401 2.910 0.6892 1.6240 -1.6267 28443TIP3 OH241902 8.419 5.424 2.236 -0.7139 -0.1923 0.3491 28443TIP3 H141903 8.433 5.398 2.145 0.0776 -1.2376 0.7422 28443TIP3 H241904 8.499 5.471 2.260 0.1903 -2.0734 1.2129 28444TIP3 OH241905 1.561 10.842 12.883 0.0077 0.1599 0.2423 28444TIP3 H141906 1.483 10.895 12.865 0.2514 -0.1451 -1.9600 28444TIP3 H241907 1.624 10.904 12.920 -1.1680 0.4441 1.9160 28445TIP3 OH241908 2.543 4.885 2.555 -0.2592 0.0449 -0.4065 28445TIP3 H141909 2.580 4.971 2.572 0.9568 -0.4183 -0.6196 28445TIP3 H241910 2.534 4.844 2.641 0.6265 -0.1907 -0.4193 28446TIP3 OH241911 9.950 1.093 2.443 0.1478 0.0183 -0.0926 28446TIP3 H141912 9.880 1.031 2.462 0.5192 -0.5917 -0.6790 28446TIP3 H241913 9.918 1.176 2.477 -0.5272 -0.4110 0.3481 28447TIP3 OH241914 6.164 8.810 8.862 -0.1756 0.6663 0.4168 28447TIP3 H141915 6.198 8.832 8.776 -1.2275 -1.3598 -0.5767 28447TIP3 H241916 6.238 8.773 8.909 0.1816 0.9475 0.0764 28448TIP3 OH241917 8.554 5.290 10.462 0.2930 0.9210 0.3452 28448TIP3 H141918 8.502 5.213 10.484 0.6513 0.4973 -0.2515 28448TIP3 H241919 8.527 5.356 10.525 0.4304 0.1116 1.2781 28449TIP3 OH241920 3.930 9.117 10.509 0.1072 -0.0223 -0.4867 28449TIP3 H141921 4.002 9.176 10.532 -0.2749 -0.5289 2.4090 28449TIP3 H241922 3.861 9.138 10.572 -1.3788 -1.1763 -1.6671 28450TIP3 OH241923 1.841 5.428 0.205 -0.3921 0.1223 -0.4350 28450TIP3 H141924 1.865 5.337 0.219 -1.3239 -0.2713 -1.2806 28450TIP3 H241925 1.857 5.442 0.111 -1.7783 0.3457 -0.6534 28451TIP3 OH241926 9.459 8.791 2.351 0.6065 -0.1677 -0.0512 28451TIP3 H141927 9.530 8.727 2.343 0.3817 -0.5627 0.9422 28451TIP3 H241928 9.391 8.745 2.402 0.0573 0.5434 -0.1339 28452TIP3 OH241929 6.159 2.621 2.111 -0.7096 -0.6480 -0.3455 28452TIP3 H141930 6.143 2.713 2.091 0.5202 -0.3712 -0.1843 28452TIP3 H241931 6.229 2.623 2.177 -2.6674 -1.6280 1.8718 28453TIP3 OH241932 1.218 7.233 3.553 0.2034 -0.2921 -0.6316 28453TIP3 H141933 1.159 7.181 3.499 0.2014 0.3699 -1.2920 28453TIP3 H241934 1.195 7.211 3.643 0.1378 -1.3411 -0.8998 28454TIP3 OH241935 8.293 4.013 9.455 -0.0186 0.9150 -0.1321 28454TIP3 H141936 8.318 3.922 9.471 -0.4186 0.7469 -0.4268 28454TIP3 H241937 8.364 4.049 9.402 0.5230 1.0075 0.6402 28455TIP3 OH241938 2.019 1.373 4.974 -0.0335 0.3790 -0.2671 28455TIP3 H141939 2.010 1.278 4.973 -0.5058 0.4128 0.0593 28455TIP3 H241940 2.108 1.390 4.943 0.2322 -0.1918 0.1663 28456TIP3 OH241941 10.327 1.312 4.799 0.6715 -0.3721 -0.5743 28456TIP3 H141942 10.238 1.289 4.771 1.1727 -1.2896 -1.4724 28456TIP3 H241943 10.383 1.278 4.730 1.6765 0.9225 -0.4175 28457TIP3 OH241944 10.955 3.276 10.450 -0.4665 -0.0207 0.4370 28457TIP3 H141945 11.000 3.334 10.389 -0.4292 0.1935 0.6676 28457TIP3 H241946 10.957 3.322 10.534 -1.3459 0.1216 0.3987 28458TIP3 OH241947 3.434 3.304 11.538 0.1419 0.3683 0.3820 28458TIP3 H141948 3.395 3.319 11.625 -0.7010 0.0765 0.0643 28458TIP3 H241949 3.446 3.392 11.503 0.2180 0.4795 0.6802 28459TIP3 OH241950 7.922 0.106 4.024 -0.2742 -0.8126 1.0132 28459TIP3 H141951 7.979 0.030 4.010 -0.4562 -0.7303 -0.3160 28459TIP3 H241952 7.982 0.180 4.028 -0.2565 -0.5349 -1.7924 28460TIP3 OH241953 8.305 5.914 3.250 0.2831 -0.3151 -0.1296 28460TIP3 H141954 8.260 5.845 3.298 0.9957 0.0359 1.0874 28460TIP3 H241955 8.389 5.874 3.225 1.4500 0.5655 2.0795 28461TIP3 OH241956 5.105 5.570 1.965 -0.0031 0.5523 -0.2026 28461TIP3 H141957 5.152 5.553 2.046 0.9338 1.7257 -0.4806 28461TIP3 H241958 5.172 5.562 1.897 -0.4930 0.9426 -0.7319 28462TIP3 OH241959 9.665 9.580 12.819 0.0781 -0.2596 -0.4510 28462TIP3 H141960 9.583 9.630 12.814 1.7424 2.6677 -0.8934 28462TIP3 H241961 9.678 9.546 12.730 0.4554 1.3046 -1.0300 28463TIP3 OH241962 9.890 11.387 10.818 0.0323 0.2275 -0.2787 28463TIP3 H141963 9.962 11.397 10.756 -0.0628 -2.4844 -0.9555 28463TIP3 H241964 9.921 11.427 10.899 0.7064 2.6218 -1.6398 28464TIP3 OH241965 6.793 2.491 3.317 0.4691 0.1675 0.3079 28464TIP3 H141966 6.822 2.564 3.262 2.5441 0.1249 1.2425 28464TIP3 H241967 6.700 2.483 3.299 0.0913 3.2126 0.3471 28465TIP3 OH241968 5.729 9.189 8.291 0.2296 0.5604 0.5108 28465TIP3 H141969 5.711 9.196 8.385 -2.4838 0.4951 0.0723 28465TIP3 H241970 5.693 9.270 8.253 -0.2166 -0.1510 -0.6439 28466TIP3 OH241971 4.671 2.206 3.122 0.0111 0.3254 -0.4550 28466TIP3 H141972 4.685 2.281 3.064 -0.4105 -0.6019 -1.7984 28466TIP3 H241973 4.645 2.245 3.205 1.6613 1.7332 -0.5534 28467TIP3 OH241974 6.390 8.894 11.829 0.0388 0.4197 0.7277 28467TIP3 H141975 6.432 8.898 11.915 0.3659 -1.2938 0.6913 28467TIP3 H241976 6.454 8.849 11.773 -0.3394 1.1344 -0.3172 28468TIP3 OH241977 11.919 6.835 1.413 0.3556 -0.8302 -0.1644 28468TIP3 H141978 11.928 6.797 1.326 -2.6627 0.0456 -0.9651 28468TIP3 H241979 11.831 6.810 1.442 -0.5507 2.7029 0.6158 28469TIP3 OH241980 1.162 9.099 8.244 0.2354 -0.4522 0.1703 28469TIP3 H141981 1.220 9.168 8.276 0.0019 0.6442 -1.6553 28469TIP3 H241982 1.177 9.096 8.150 -1.2715 -1.4924 -0.0759 28470TIP3 OH241983 8.719 8.495 12.440 -0.9089 -0.2826 -0.7167 28470TIP3 H141984 8.778 8.557 12.397 -1.9577 1.0032 -0.3543 28470TIP3 H241985 8.734 8.508 12.533 0.3328 -2.0653 -0.6112 28471TIP3 OH241986 2.456 4.228 9.537 -0.1402 -0.6771 -0.2683 28471TIP3 H141987 2.534 4.254 9.586 -0.1216 -1.5190 0.1656 28471TIP3 H241988 2.439 4.302 9.478 -0.5480 0.6592 1.4347 28472TIP3 OH241989 2.847 4.885 1.318 -0.5910 0.4905 0.6569 28472TIP3 H141990 2.795 4.810 1.349 -1.7468 1.0474 0.1308 28472TIP3 H241991 2.841 4.880 1.223 -0.5476 1.1676 0.6178 28473TIP3 OH241992 11.238 1.814 11.761 -0.3293 0.5740 -0.2703 28473TIP3 H141993 11.252 1.882 11.695 0.6229 0.3576 -0.3201 28473TIP3 H241994 11.325 1.775 11.772 -0.9120 -0.8046 -0.4335 28474TIP3 OH241995 8.748 7.169 9.871 0.3637 0.2598 -0.3599 28474TIP3 H141996 8.672 7.112 9.866 0.7714 -0.1821 -2.5797 28474TIP3 H241997 8.823 7.110 9.865 0.8058 0.8954 -1.4744 28475TIP3 OH241998 10.380 1.683 12.113 -1.2332 0.2738 0.5888 28475TIP3 H141999 10.375 1.655 12.205 -0.2482 -0.9829 0.2805 28475TIP3 H242000 10.354 1.775 12.115 0.0064 0.6367 2.3238 28476TIP3 OH242001 5.317 8.047 8.935 -0.3790 -0.6337 0.2489 28476TIP3 H142002 5.294 8.135 8.907 0.7800 0.6458 3.0200 28476TIP3 H242003 5.258 8.028 9.008 -0.0862 -1.8575 0.2021 28477TIP3 OH242004 6.696 8.224 10.285 0.5232 0.6902 -0.2640 28477TIP3 H142005 6.711 8.276 10.206 1.1116 -0.3175 -0.8462 28477TIP3 H242006 6.601 8.218 10.292 0.4612 1.2370 -0.5947 28478TIP3 OH242007 1.736 2.849 9.257 -0.2391 0.2021 -0.0858 28478TIP3 H142008 1.644 2.874 9.266 -0.0994 -0.0449 2.8524 28478TIP3 H242009 1.785 2.929 9.276 0.1385 -0.3787 1.5345 28479TIP3 OH242010 7.615 0.841 4.039 0.3892 0.1578 0.4361 28479TIP3 H142011 7.595 0.768 3.980 1.7979 1.0745 -1.2723 28479TIP3 H242012 7.663 0.801 4.111 -0.3669 -0.8422 0.4016 28480TIP3 OH242013 5.804 1.633 8.444 -0.4547 0.1164 -0.0572 28480TIP3 H142014 5.739 1.639 8.374 1.2071 -0.5124 -1.7347 28480TIP3 H242015 5.876 1.689 8.415 0.7157 -0.9792 0.6332 28481TIP3 OH242016 11.064 1.460 3.586 -0.6002 -0.0886 -1.1065 28481TIP3 H142017 11.041 1.439 3.496 -3.1491 0.3026 -0.6339 28481TIP3 H242018 11.075 1.375 3.629 0.9313 -0.2756 -1.8003 28482TIP3 OH242019 5.613 2.787 4.012 0.5443 0.6886 0.0561 28482TIP3 H142020 5.567 2.783 3.929 2.9880 -0.1014 -1.3649 28482TIP3 H242021 5.662 2.705 4.016 -0.9194 -0.2258 3.2400 28483TIP3 OH242022 6.492 10.706 2.384 -0.6788 0.4565 -0.5602 28483TIP3 H142023 6.550 10.683 2.456 -1.6625 0.1783 0.1702 28483TIP3 H242024 6.517 10.796 2.361 1.8430 -0.5417 -2.1002 28484TIP3 OH242025 9.508 9.797 10.452 -0.0956 0.0863 -0.7221 28484TIP3 H142026 9.575 9.731 10.468 -1.7327 -1.2322 1.2325 28484TIP3 H242027 9.502 9.846 10.534 -1.9404 -0.2935 -0.5823 28485TIP3 OH242028 1.315 0.296 3.102 -0.0698 -0.5085 0.6231 28485TIP3 H142029 1.227 0.259 3.112 -0.2724 0.1061 1.2021 28485TIP3 H242030 1.326 0.308 3.008 -0.2525 -1.4244 0.4711 28486TIP3 OH242031 4.511 8.840 1.223 0.0442 0.6644 -0.1076 28486TIP3 H142032 4.471 8.897 1.289 -1.0955 -0.5999 0.3522 28486TIP3 H242033 4.605 8.854 1.233 -0.2008 2.2972 0.1136 28487TIP3 OH242034 1.590 0.305 12.616 -0.3581 0.2144 -0.2917 28487TIP3 H142035 1.628 0.291 12.529 -0.5874 0.8260 -0.5041 28487TIP3 H242036 1.517 0.243 12.621 -0.7121 0.5817 -0.7808 28488TIP3 OH242037 2.259 6.210 0.369 0.5090 -0.5285 0.0760 28488TIP3 H142038 2.176 6.199 0.415 -0.8346 1.1195 -1.7335 28488TIP3 H242039 2.273 6.126 0.324 -1.4606 -0.1199 -1.4347 28489TIP3 OH242040 7.467 1.432 3.637 0.5304 0.2307 -1.3561 28489TIP3 H142041 7.420 1.457 3.716 -0.5869 -0.9120 -1.6309 28489TIP3 H242042 7.532 1.501 3.625 -0.7317 1.5821 -0.6690 28490TIP3 OH242043 6.211 11.264 9.396 0.7297 -0.1033 0.9888 28490TIP3 H142044 6.296 11.221 9.396 0.1167 -1.4250 2.9748 28490TIP3 H242045 6.167 11.233 9.316 2.2030 0.9369 -0.2931 28491TIP3 OH242046 10.360 7.650 1.856 -0.3596 -0.4418 -0.0838 28491TIP3 H142047 10.398 7.601 1.928 -0.8863 -1.3381 -0.4086 28491TIP3 H242048 10.372 7.742 1.880 1.3649 -0.7094 0.1455 28492TIP3 OH242049 7.828 10.025 9.476 -0.7803 0.6220 -0.3640 28492TIP3 H142050 7.773 10.102 9.459 -0.9985 0.1401 -1.9548 28492TIP3 H242051 7.885 10.019 9.400 1.3656 0.9587 1.1366 28493TIP3 OH242052 7.540 8.407 8.552 -0.5596 -0.5525 0.3640 28493TIP3 H142053 7.507 8.425 8.465 -0.4513 0.6823 0.5584 28493TIP3 H242054 7.635 8.421 8.545 -0.6858 0.7648 0.9367 28494TIP3 OH242055 8.831 2.912 0.351 -0.6660 -0.1494 -0.1579 28494TIP3 H142056 8.775 2.988 0.363 -0.5140 0.0574 -0.7256 28494TIP3 H242057 8.843 2.877 0.440 -2.9111 -1.0949 -0.1627 28495TIP3 OH242058 5.227 6.889 10.776 -0.7536 -0.2481 -0.1688 28495TIP3 H142059 5.278 6.813 10.804 -1.4688 -1.2191 -1.3735 28495TIP3 H242060 5.285 6.938 10.719 -0.7035 -0.5747 -0.3966 28496TIP3 OH242061 8.020 2.098 10.507 -0.0727 -0.4411 -0.5181 28496TIP3 H142062 8.065 2.167 10.458 -0.7155 0.0482 -0.4347 28496TIP3 H242063 8.091 2.042 10.540 0.4483 0.0648 -0.7578 28497TIP3 OH242064 2.345 1.553 9.286 0.6246 -0.2078 -0.2153 28497TIP3 H142065 2.328 1.626 9.346 1.9360 -0.3163 0.3124 28497TIP3 H242066 2.310 1.477 9.332 -0.4056 0.0095 -0.6028 28498TIP3 OH242067 4.002 6.231 1.095 -0.0060 0.1484 0.1293 28498TIP3 H142068 4.043 6.201 1.177 -1.5861 1.0044 1.3020 28498TIP3 H242069 4.023 6.163 1.031 0.5332 -1.0133 1.4794 28499TIP3 OH242070 9.301 8.215 3.126 0.3371 -0.4164 0.5621 28499TIP3 H142071 9.225 8.198 3.182 0.5614 3.1071 2.1529 28499TIP3 H242072 9.353 8.280 3.173 2.6304 -0.1672 -2.0138 28500TIP3 OH242073 6.296 11.084 1.114 -0.2186 -0.4133 0.5655 28500TIP3 H142074 6.206 11.118 1.114 0.3890 1.3519 -0.6104 28500TIP3 H242075 6.287 10.992 1.090 -1.6449 0.0084 -0.6953 28501TIP3 OH242076 10.636 4.631 12.318 -0.2020 0.4588 0.5526 28501TIP3 H142077 10.650 4.677 12.401 -0.2535 2.3395 -0.4230 28501TIP3 H242078 10.544 4.646 12.297 -0.7894 -1.8798 1.1789 28502TIP3 OH242079 9.436 4.647 10.420 -0.8985 -0.4508 0.6618 28502TIP3 H142080 9.433 4.706 10.495 1.2813 0.1559 0.3664 28502TIP3 H242081 9.464 4.563 10.456 3.5993 0.6496 0.3106 28503TIP3 OH242082 10.151 5.259 1.194 -0.6311 0.5547 0.1888 28503TIP3 H142083 10.178 5.343 1.156 3.4468 -0.0915 1.1432 28503TIP3 H242084 10.175 5.194 1.128 0.2230 -0.0952 1.1052 28504TIP3 OH242085 0.501 6.554 4.276 -0.7236 -0.1702 -0.2691 28504TIP3 H142086 0.411 6.522 4.289 -1.8323 3.3492 2.1131 28504TIP3 H242087 0.542 6.544 4.362 0.5719 0.0310 -0.8428 28505TIP3 OH242088 0.226 9.130 2.172 -0.7602 0.3977 0.0439 28505TIP3 H142089 0.220 9.096 2.261 -0.5363 -0.3490 -0.2215 28505TIP3 H242090 0.145 9.102 2.129 -0.4417 -0.0900 -0.2628 28506TIP3 OH242091 5.406 11.415 8.380 0.0453 -0.2351 -0.1700 28506TIP3 H142092 5.323 11.387 8.340 0.2300 0.8603 -1.4014 28506TIP3 H242093 5.472 11.358 8.342 0.4071 1.6080 -2.5945 28507TIP3 OH242094 6.563 9.172 4.153 -0.0688 0.0771 0.4229 28507TIP3 H142095 6.561 9.191 4.247 0.2638 -0.6996 0.6019 28507TIP3 H242096 6.560 9.076 4.149 3.4660 -0.1736 -0.1871 28508TIP3 OH242097 1.896 5.700 9.181 0.1808 -0.6218 0.4884 28508TIP3 H142098 1.980 5.662 9.156 0.3591 -0.9260 1.5191 28508TIP3 H242099 1.835 5.667 9.115 0.7958 -0.6785 -0.0687 28509TIP3 OH242100 6.968 3.047 8.808 -0.2379 -0.0886 -0.4304 28509TIP3 H142101 6.995 2.974 8.753 -1.6444 -1.6706 0.8971 28509TIP3 H242102 6.872 3.047 8.803 -0.2878 1.4588 -0.1105 28510TIP3 OH242103 2.457 0.699 2.152 -0.3360 0.1346 0.1365 28510TIP3 H142104 2.427 0.762 2.087 -0.8675 -0.4232 -0.1716 28510TIP3 H242105 2.520 0.644 2.106 -0.6772 -0.2305 0.0958 28511TIP3 OH242106 8.228 4.966 4.528 0.1837 -0.4365 -0.0904 28511TIP3 H142107 8.228 5.010 4.612 -1.4683 1.4850 -1.0126 28511TIP3 H242108 8.321 4.946 4.511 0.5348 -0.8726 2.1304 28512TIP3 OH242109 4.012 3.007 8.462 -0.2426 -0.2975 0.2360 28512TIP3 H142110 3.997 3.007 8.368 1.2040 -0.7126 -0.0194 28512TIP3 H242111 4.086 3.066 8.475 0.0381 -0.8051 1.0263 28513TIP3 OH242112 11.042 9.767 12.027 -0.1027 -0.0782 0.1664 28513TIP3 H142113 11.128 9.741 12.059 0.9927 1.6157 -1.2288 28513TIP3 H242114 11.053 9.776 11.932 -1.6385 0.8273 0.0326 28514TIP3 OH242115 7.780 4.481 11.886 0.1284 0.0555 0.3343 28514TIP3 H142116 7.711 4.420 11.859 -0.0587 0.2083 0.4748 28514TIP3 H242117 7.800 4.457 11.976 0.3035 -0.0276 0.2755 28515TIP3 OH242118 0.551 5.841 10.376 -0.2648 0.6379 0.4377 28515TIP3 H142119 0.602 5.921 10.383 -0.1220 0.6146 -0.2371 28515TIP3 H242120 0.586 5.784 10.444 0.0153 0.9379 0.5479 28516TIP3 OH242121 5.425 7.571 11.715 -0.0208 -0.1530 -0.4498 28516TIP3 H142122 5.335 7.596 11.735 0.1815 0.1877 0.0648 28516TIP3 H242123 5.431 7.576 11.620 -0.6933 -0.7068 -0.5285 28517TIP3 OH242124 3.931 4.002 1.208 -0.1935 -0.1047 -0.2002 28517TIP3 H142125 3.898 3.927 1.258 0.0652 -2.0357 -2.7473 28517TIP3 H242126 4.025 4.001 1.222 0.1880 -2.0841 -2.4194 28518TIP3 OH242127 11.648 9.170 9.755 0.1475 -0.6353 -0.0213 28518TIP3 H142128 11.612 9.086 9.783 0.7358 -1.8548 -2.6670 28518TIP3 H242129 11.740 9.166 9.781 -0.0325 -0.3990 0.6716 28519TIP3 OH242130 9.775 2.656 1.835 -0.2407 0.1374 -0.2467 28519TIP3 H142131 9.844 2.711 1.798 -0.2100 0.3590 0.1348 28519TIP3 H242132 9.726 2.625 1.759 -0.8588 1.4839 -0.4254 28520TIP3 OH242133 5.612 10.191 0.995 0.0627 -0.5264 0.3792 28520TIP3 H142134 5.656 10.152 1.071 -0.8722 -0.5504 0.9322 28520TIP3 H242135 5.676 10.250 0.957 0.0498 0.7003 2.1275 28521TIP3 OH242136 1.797 6.099 9.729 -0.4658 0.3252 0.2007 28521TIP3 H142137 1.803 6.014 9.685 2.4296 0.2892 0.5165 28521TIP3 H242138 1.770 6.160 9.660 -2.9219 -0.7941 0.0372 28522TIP3 OH242139 9.310 0.287 7.976 -0.2893 0.5920 0.0049 28522TIP3 H142140 9.390 0.336 7.960 1.4006 -1.0314 2.6785 28522TIP3 H242141 9.249 0.350 8.014 0.5823 1.3527 0.1558 28523TIP3 OH242142 4.708 9.590 11.108 0.5564 0.2604 0.0688 28523TIP3 H142143 4.630 9.536 11.116 1.7306 -1.2772 1.9611 28523TIP3 H242144 4.711 9.615 11.016 -0.7135 -1.9053 -0.6198 28524TIP3 OH242145 7.508 8.116 1.834 0.2156 0.0839 0.5312 28524TIP3 H142146 7.489 8.072 1.917 -1.8985 0.1008 0.1109 28524TIP3 H242147 7.470 8.204 1.844 1.0918 0.5370 0.0035 28525TIP3 OH242148 3.384 5.201 9.247 0.1941 0.0436 -0.2428 28525TIP3 H142149 3.440 5.151 9.306 2.1041 1.4275 -0.7862 28525TIP3 H242150 3.320 5.138 9.215 -0.2434 -1.0081 2.4160 28526TIP3 OH242151 2.788 4.235 2.732 0.0094 0.0134 -0.3308 28526TIP3 H142152 2.874 4.255 2.695 -0.2624 0.0057 -0.9851 28526TIP3 H242153 2.806 4.211 2.823 0.7236 -0.1742 -0.5116 28527TIP3 OH242154 2.603 5.696 2.518 -0.3405 -0.2177 0.1678 28527TIP3 H142155 2.599 5.751 2.596 0.4885 1.1944 -0.7502 28527TIP3 H242156 2.512 5.677 2.497 -0.6963 1.3689 0.1447 28528TIP3 OH242157 1.212 2.004 12.613 0.0761 -0.3102 -0.3111 28528TIP3 H142158 1.223 1.945 12.688 -0.3430 -0.6443 -0.5126 28528TIP3 H242159 1.298 2.046 12.604 0.1305 -0.2563 0.3632 28529TIP3 OH242160 2.889 4.795 9.634 0.1266 0.2343 -0.3465 28529TIP3 H142161 2.834 4.820 9.560 0.4221 -0.1850 -0.7114 28529TIP3 H242162 2.922 4.878 9.668 0.4566 0.4031 -1.0483 28530TIP3 OH242163 8.662 8.236 3.181 0.1013 0.3194 -0.0961 28530TIP3 H142164 8.721 8.166 3.155 -1.2364 -0.3743 -1.4722 28530TIP3 H242165 8.684 8.309 3.122 -0.2115 0.1557 -0.4201 28531TIP3 OH242166 5.379 2.218 12.300 0.0552 -0.0019 -0.0455 28531TIP3 H142167 5.464 2.205 12.258 0.1584 -0.2343 0.2350 28531TIP3 H242168 5.365 2.140 12.353 -0.4774 -0.1039 -0.3290 28532TIP3 OH242169 9.672 6.502 0.098 -0.0632 -0.0880 -0.2203 28532TIP3 H142170 9.693 6.499 0.005 -0.7191 0.0535 -0.3749 28532TIP3 H242171 9.704 6.418 0.132 3.0663 1.1132 0.0788 28533TIP3 OH242172 8.082 4.541 12.203 -0.1595 0.0378 -0.9647 28533TIP3 H142173 8.088 4.496 12.119 -0.8368 0.6422 -1.3500 28533TIP3 H242174 8.172 4.568 12.222 0.1287 -0.7824 -1.1021 28534TIP3 OH242175 8.742 8.789 9.497 -0.1611 0.3705 0.1976 28534TIP3 H142176 8.687 8.748 9.564 0.1918 -0.6623 -0.1248 28534TIP3 H242177 8.747 8.881 9.524 -2.8711 0.7591 -0.3186 28535TIP3 OH242178 10.588 3.075 11.881 -0.1782 0.1222 0.5007 28535TIP3 H142179 10.610 3.158 11.923 1.4517 0.6682 -1.2671 28535TIP3 H242180 10.494 3.080 11.864 -0.0049 1.9062 -0.1284 28536TIP3 OH242181 7.676 4.961 11.521 0.6895 -0.7453 0.1012 28536TIP3 H142182 7.625 5.042 11.520 1.0973 -0.4781 -0.4167 28536TIP3 H242183 7.622 4.898 11.568 0.9615 0.2128 1.7831 28537TIP3 OH242184 11.083 0.933 2.560 0.7134 -0.2224 1.1689 28537TIP3 H142185 11.173 0.904 2.541 0.6628 -0.1942 0.8804 28537TIP3 H242186 11.028 0.865 2.523 0.4608 1.8428 -2.6869 28538TIP3 OH242187 3.952 7.707 12.230 0.1651 0.6029 0.3671 28538TIP3 H142188 3.965 7.748 12.316 0.7594 0.0949 0.5218 28538TIP3 H242189 3.983 7.773 12.168 -1.1962 1.3879 0.4581 28539TIP3 OH242190 2.819 6.718 4.666 1.2526 0.1463 -0.2264 28539TIP3 H142191 2.804 6.756 4.752 1.6792 0.1145 -0.1370 28539TIP3 H242192 2.914 6.724 4.653 1.0993 0.9666 -1.0726 28540TIP3 OH242193 10.170 9.540 8.194 0.1943 0.1547 0.0943 28540TIP3 H142194 10.099 9.483 8.163 0.6940 -1.6156 1.9875 28540TIP3 H242195 10.222 9.558 8.115 -1.5769 0.3827 -1.0829 28541TIP3 OH242196 9.643 6.108 4.181 0.3303 -0.3977 0.0519 28541TIP3 H142197 9.697 6.139 4.109 0.0688 -2.6579 -1.2122 28541TIP3 H242198 9.583 6.045 4.141 0.2620 -1.8409 2.2364 28542TIP3 OH242199 2.439 0.668 0.358 0.8278 0.5772 0.1749 28542TIP3 H142200 2.407 0.686 0.446 -2.8410 -1.4455 -0.5625 28542TIP3 H242201 2.421 0.748 0.309 2.7666 1.6646 1.0821 28543TIP3 OH242202 7.208 3.935 0.586 -0.4189 0.2292 -0.1647 28543TIP3 H142203 7.210 3.852 0.634 -0.5550 -0.9654 -2.1167 28543TIP3 H242204 7.298 3.967 0.591 -0.4453 0.1784 0.9207 28544TIP3 OH242205 8.687 6.370 12.592 -0.0377 -0.5560 0.1418 28544TIP3 H142206 8.593 6.376 12.605 0.0562 -0.4057 0.7898 28544TIP3 H242207 8.725 6.404 12.673 0.5689 -1.8823 0.4365 28545TIP3 OH242208 6.107 3.075 0.774 -0.7504 -0.0005 -0.0716 28545TIP3 H142209 6.132 2.987 0.745 -0.9641 -0.3191 0.7124 28545TIP3 H242210 6.188 3.127 0.766 -0.8780 0.0268 -1.5916 28546TIP3 OH242211 6.800 6.519 10.540 0.2879 0.2340 0.1050 28546TIP3 H142212 6.754 6.501 10.459 0.0023 0.6467 0.1711 28546TIP3 H242213 6.822 6.612 10.535 -0.0068 0.3376 0.6312 28547TIP3 OH242214 9.729 5.956 12.382 -0.0378 0.3052 -0.7265 28547TIP3 H142215 9.754 5.965 12.290 0.8585 0.8530 -0.4377 28547TIP3 H242216 9.795 6.005 12.430 0.5040 -1.4094 0.3504 28548TIP3 OH242217 6.833 3.119 4.579 0.1224 -0.5677 0.9962 28548TIP3 H142218 6.772 3.191 4.599 -0.7938 -0.4801 -1.7253 28548TIP3 H242219 6.782 3.040 4.595 0.4719 -0.5948 2.0484 28549TIP3 OH242220 3.838 9.679 0.439 0.4747 -0.0825 0.7838 28549TIP3 H142221 3.793 9.764 0.436 -0.3638 -0.4814 1.8290 28549TIP3 H242222 3.868 9.665 0.349 0.1997 1.0931 0.4925 28550TIP3 OH242223 9.157 0.149 4.033 -0.2499 -0.3071 0.0638 28550TIP3 H142224 9.069 0.184 4.050 -0.3025 -0.2650 -0.2868 28550TIP3 H242225 9.158 0.134 3.939 0.0625 -0.4688 0.0945 28551TIP3 OH242226 10.753 3.953 0.494 0.7225 -0.0272 -0.1022 28551TIP3 H142227 10.691 3.995 0.554 1.4845 0.3604 0.4296 28551TIP3 H242228 10.766 4.018 0.424 -0.8802 -0.8398 -1.2244 28552TIP3 OH242229 5.959 4.864 4.644 0.4308 -0.3920 0.2863 28552TIP3 H142230 6.046 4.903 4.651 -0.0538 0.7597 0.0852 28552TIP3 H242231 5.970 4.775 4.677 1.8817 -0.5608 -0.5451 28553TIP3 OH242232 2.247 10.280 3.917 -0.4406 -0.3955 0.1394 28553TIP3 H142233 2.180 10.238 3.863 -1.0379 -0.1483 0.6858 28553TIP3 H242234 2.330 10.246 3.882 -0.8863 -1.7703 0.3318 28554TIP3 OH242235 11.410 0.709 2.185 -0.3532 -0.3509 -0.1090 28554TIP3 H142236 11.504 0.719 2.199 -0.5470 -0.9949 2.0095 28554TIP3 H242237 11.394 0.753 2.102 1.6569 0.6630 -0.0347 28555TIP3 OH242238 10.534 8.220 10.270 0.5215 -0.2492 0.0166 28555TIP3 H142239 10.616 8.250 10.230 1.3557 -1.2968 0.8606 28555TIP3 H242240 10.547 8.233 10.363 -0.5757 0.2272 0.1122 28556TIP3 OH242241 10.852 9.012 3.260 -0.2820 0.4720 0.1916 28556TIP3 H142242 10.938 9.054 3.269 -1.4710 2.7781 1.6531 28556TIP3 H242243 10.835 9.013 3.165 -0.5382 4.1475 0.1359 28557TIP3 OH242244 5.047 11.821 2.361 -1.1050 -0.3098 0.5742 28557TIP3 H142245 5.122 11.863 2.402 -0.7023 -0.5639 0.1044 28557TIP3 H242246 5.083 11.774 2.286 -1.8922 0.5527 -0.3783 28558TIP3 OH242247 7.314 5.239 11.725 -0.1699 -0.4703 -0.4415 28558TIP3 H142248 7.243 5.200 11.673 -2.1168 -0.9189 2.3576 28558TIP3 H242249 7.275 5.259 11.810 2.8550 0.1245 0.9704 28559TIP3 OH242250 10.624 10.928 2.574 0.1065 -0.0657 0.0416 28559TIP3 H142251 10.648 10.971 2.492 -1.4530 -1.4826 -1.2321 28559TIP3 H242252 10.645 10.992 2.642 0.2563 1.6640 -1.5570 28560TIP3 OH242253 0.401 9.893 7.458 -0.2216 -0.0022 -0.6979 28560TIP3 H142254 0.343 9.818 7.444 0.0860 -0.2829 -0.4837 28560TIP3 H242255 0.489 9.857 7.454 -0.0787 -0.1276 1.8193 28561TIP3 OH242256 6.634 10.644 3.240 0.4828 0.5173 0.2702 28561TIP3 H142257 6.681 10.562 3.255 0.6040 0.5013 -0.1680 28561TIP3 H242258 6.573 10.651 3.314 -0.1174 -0.3960 -0.1119 28562TIP3 OH242259 2.617 11.524 11.003 0.4756 0.2177 0.3074 28562TIP3 H142260 2.666 11.539 10.922 0.3347 3.4915 0.7039 28562TIP3 H242261 2.646 11.437 11.032 0.6403 -1.0373 -3.1060 28563TIP3 OH242262 1.737 4.849 2.803 -0.0775 0.2528 0.6815 28563TIP3 H142263 1.686 4.921 2.840 1.5425 1.7767 0.0739 28563TIP3 H242264 1.793 4.819 2.874 -1.5132 -1.2237 1.2610 28564TIP3 OH242265 10.198 3.362 0.325 0.0446 0.0391 -0.1185 28564TIP3 H142266 10.154 3.393 0.404 0.1993 0.1492 -0.0746 28564TIP3 H242267 10.160 3.276 0.309 1.1953 -0.7213 1.0286 28565TIP3 OH242268 6.646 5.933 0.756 -0.2508 -0.1496 0.0988 28565TIP3 H142269 6.583 5.943 0.685 0.2869 0.8435 -0.2664 28565TIP3 H242270 6.606 5.870 0.816 -0.7718 -0.8835 -1.0095 28566TIP3 OH242271 10.801 0.934 10.604 0.3430 0.5887 -0.0805 28566TIP3 H142272 10.891 0.942 10.573 0.0322 0.9529 -0.9196 28566TIP3 H242273 10.759 0.875 10.541 0.2795 -0.5286 0.9598 28567TIP3 OH242274 8.353 10.311 10.260 -0.3978 -0.0123 -0.2769 28567TIP3 H142275 8.388 10.392 10.223 1.4684 -0.6007 0.0996 28567TIP3 H242276 8.403 10.297 10.340 -3.8806 0.8653 2.2812 28568TIP3 OH242277 3.766 7.965 4.244 0.0984 -0.4436 -0.2602 28568TIP3 H142278 3.812 7.979 4.327 0.4375 0.2649 -0.5670 28568TIP3 H242279 3.818 8.012 4.179 -1.6348 1.3160 -0.4521 28569TIP3 OH242280 3.174 1.726 8.171 -0.0507 -0.0171 0.3634 28569TIP3 H142281 3.088 1.742 8.134 -1.8582 0.7676 4.3450 28569TIP3 H242282 3.210 1.654 8.119 -2.1478 0.9643 -2.7029 28570TIP3 OH242283 10.138 10.564 2.264 0.1917 -0.0876 0.3176 28570TIP3 H142284 10.145 10.476 2.228 0.2367 0.8752 -2.1977 28570TIP3 H242285 10.053 10.566 2.308 0.6911 -1.6777 1.4500 28571TIP3 OH242286 1.942 0.823 9.744 -0.3023 -0.4214 0.0607 28571TIP3 H142287 1.948 0.798 9.652 0.7183 -1.2861 0.3422 28571TIP3 H242288 1.916 0.743 9.789 0.2406 -0.2767 0.6475 28572TIP3 OH242289 10.290 4.109 2.077 -0.1100 0.3153 0.3720 28572TIP3 H142290 10.381 4.077 2.077 0.3496 1.2939 -2.3918 28572TIP3 H242291 10.244 4.050 2.017 -0.6375 1.3350 -0.2684 28573TIP3 OH242292 1.067 10.348 10.579 0.8596 -0.3058 0.1084 28573TIP3 H142293 1.047 10.255 10.588 1.6691 -0.4337 0.6294 28573TIP3 H242294 0.989 10.392 10.614 -0.1895 -0.7433 -1.5285 28574TIP3 OH242295 9.107 2.102 9.081 -0.0846 0.0869 -0.8518 28574TIP3 H142296 9.176 2.060 9.030 -1.4179 -3.7571 0.1391 28574TIP3 H242297 9.151 2.134 9.159 1.1428 1.3478 -2.0226 28575TIP3 OH242298 11.186 9.664 10.972 0.3927 -0.0396 0.1031 28575TIP3 H142299 11.136 9.657 11.054 0.6842 -2.4001 0.1477 28575TIP3 H242300 11.273 9.629 10.995 1.5867 2.3922 -0.4077 28576TIP3 OH242301 5.318 4.025 2.437 0.2287 -0.1731 0.4173 28576TIP3 H142302 5.406 4.050 2.465 -0.1967 0.7600 0.9671 28576TIP3 H242303 5.270 4.108 2.431 -0.5700 -0.6558 -0.0264 28577TIP3 OH242304 8.618 11.546 11.736 0.1191 0.4244 0.8577 28577TIP3 H142305 8.621 11.502 11.821 -0.1952 0.1917 0.7503 28577TIP3 H242306 8.624 11.639 11.758 0.0681 0.3636 1.1361 28578TIP3 OH242307 5.255 0.041 2.892 -0.0183 -0.1426 0.3364 28578TIP3 H142308 5.180 0.035 2.832 -1.3016 1.3251 1.7166 28578TIP3 H242309 5.300 0.121 2.865 -0.9898 0.9009 1.6968 28579TIP3 OH242310 9.859 1.231 9.186 -0.2075 -0.0770 0.1551 28579TIP3 H142311 9.839 1.280 9.265 -3.5820 0.3165 -0.7742 28579TIP3 H242312 9.778 1.182 9.167 0.9072 -1.1423 -2.3336 28580TIP3 OH242313 6.086 6.131 4.887 0.4987 0.2843 -0.0322 28580TIP3 H142314 5.995 6.152 4.905 -0.1799 -2.7262 0.7464 28580TIP3 H242315 6.099 6.152 4.795 -0.1039 3.2650 0.4804 28581TIP3 OH242316 2.170 4.863 9.869 0.3146 -0.3016 0.0613 28581TIP3 H142317 2.233 4.923 9.910 0.3361 0.0254 -0.4347 28581TIP3 H242318 2.092 4.916 9.855 -0.5688 -1.0428 1.8621 28582TIP3 OH242319 10.286 10.791 10.130 -0.0623 -0.2651 -0.2572 28582TIP3 H142320 10.318 10.739 10.204 0.6397 0.8230 0.2314 28582TIP3 H242321 10.194 10.765 10.120 0.5133 -2.3394 -0.6990 28583TIP3 OH242322 0.995 3.633 9.092 0.0886 -0.3013 -0.0812 28583TIP3 H142323 0.954 3.551 9.066 -0.1043 0.1001 -1.0516 28583TIP3 H242324 0.926 3.699 9.085 -0.0512 -0.1905 1.6760 28584TIP3 OH242325 9.361 9.536 0.067 -0.5387 0.7628 0.3671 28584TIP3 H142326 9.313 9.614 0.039 -0.4937 0.8813 0.6255 28584TIP3 H242327 9.300 9.464 0.054 -0.6764 0.8752 0.3954 28585TIP3 OH242328 9.288 1.842 1.712 -0.4478 -0.4727 0.0722 28585TIP3 H142329 9.244 1.776 1.659 -1.8035 -0.2377 0.8707 28585TIP3 H242330 9.376 1.806 1.727 -0.2854 -0.8875 -1.6610 28586TIP3 OH242331 8.228 3.952 9.961 -0.0043 0.1570 -0.3814 28586TIP3 H142332 8.287 3.940 10.035 1.1774 2.1389 -0.8999 28586TIP3 H242333 8.264 3.896 9.892 0.2689 0.0781 -0.1734 28587TIP3 OH242334 5.066 9.846 12.371 -0.1031 0.8352 0.0094 28587TIP3 H142335 5.078 9.800 12.288 -1.7492 -2.0912 1.2311 28587TIP3 H242336 5.136 9.814 12.427 0.2352 1.8157 0.1679 28588TIP3 OH242337 5.657 11.076 0.433 0.4566 0.3773 -0.0253 28588TIP3 H142338 5.735 11.021 0.438 0.4966 0.4989 0.8774 28588TIP3 H242339 5.686 11.163 0.461 0.5265 1.0510 -1.9894 28589TIP3 OH242340 3.706 11.431 0.840 0.5105 0.1436 -0.3365 28589TIP3 H142341 3.657 11.422 0.922 -2.3626 2.4051 -1.6195 28589TIP3 H242342 3.736 11.342 0.820 1.0835 -0.5220 2.9533 28590TIP3 OH242343 8.338 7.477 2.966 -0.1987 -0.4519 -0.1939 28590TIP3 H142344 8.420 7.454 3.009 0.0725 1.2908 0.3160 28590TIP3 H242345 8.290 7.395 2.959 1.6597 -1.5482 -0.6720 28591TIP3 OH242346 4.169 7.099 9.711 -0.1481 -0.2129 -0.4365 28591TIP3 H142347 4.084 7.059 9.731 0.3803 -0.4931 1.3480 28591TIP3 H242348 4.225 7.025 9.687 -0.3369 -0.0448 -1.4463 28592TIP3 OH242349 0.801 5.576 1.509 0.3783 0.0526 0.5039 28592TIP3 H142350 0.727 5.591 1.569 -0.7806 -1.5369 -0.4709 28592TIP3 H242351 0.859 5.517 1.557 0.9793 1.1351 1.1850 28593TIP3 OH242352 5.862 5.835 4.145 -0.0467 -0.2942 0.3801 28593TIP3 H142353 5.945 5.862 4.183 -0.2672 -0.0939 0.7185 28593TIP3 H242354 5.873 5.850 4.051 1.1298 -2.4119 0.1069 28594TIP3 OH242355 11.538 2.290 8.416 0.2663 -0.4075 -0.3199 28594TIP3 H142356 11.579 2.272 8.332 -2.2822 -3.1766 -1.1325 28594TIP3 H242357 11.475 2.360 8.398 0.1356 -0.5971 -0.6071 28595TIP3 OH242358 10.892 6.220 4.109 0.1542 0.0711 -0.3408 28595TIP3 H142359 10.929 6.288 4.053 -0.1328 -0.1260 -0.7742 28595TIP3 H242360 10.864 6.151 4.048 0.2161 -0.3259 0.0730 28596TIP3 OH242361 1.349 5.822 0.668 0.2859 0.1655 -0.1397 28596TIP3 H142362 1.255 5.805 0.667 0.4221 -0.5861 -0.5883 28596TIP3 H242363 1.388 5.744 0.706 0.5518 1.5421 2.6957 28597TIP3 OH242364 11.069 4.142 8.762 -0.0600 0.1409 -0.5454 28597TIP3 H142365 10.993 4.107 8.810 0.9430 -0.5762 0.5889 28597TIP3 H242366 11.059 4.108 8.673 -0.7342 -0.4929 -0.2455 28598TIP3 OH242367 7.813 10.886 10.258 -0.5536 -0.2039 -0.7436 28598TIP3 H142368 7.819 10.932 10.342 0.8743 -0.3701 -0.7387 28598TIP3 H242369 7.895 10.838 10.251 0.2907 1.3921 -3.1280 28599TIP3 OH242370 10.653 10.469 0.788 0.0483 0.3076 0.5070 28599TIP3 H142371 10.664 10.414 0.711 -2.1417 -0.2876 0.5663 28599TIP3 H242372 10.640 10.558 0.754 2.2145 0.6309 0.3676 28600TIP3 OH242373 11.286 0.437 12.501 0.7059 -0.1234 0.9877 28600TIP3 H142374 11.272 0.345 12.478 0.6673 0.1789 -0.2829 28600TIP3 H242375 11.323 0.435 12.589 1.5027 -1.3924 0.6445 28601TIP3 OH242376 1.129 10.787 4.633 -0.3191 0.1730 -0.1240 28601TIP3 H142377 1.076 10.757 4.706 -1.1153 1.1640 -0.2695 28601TIP3 H242378 1.078 10.766 4.555 0.9838 -1.8058 -0.4935 28602TIP3 OH242379 8.745 5.221 4.398 0.7203 0.3793 -0.4208 28602TIP3 H142380 8.713 5.300 4.441 -0.4070 -1.1068 1.6080 28602TIP3 H242381 8.787 5.171 4.467 1.0041 -1.0335 -1.5659 28603TIP3 OH242382 4.624 8.212 11.714 -0.4473 0.0000 0.1827 28603TIP3 H142383 4.544 8.189 11.666 -1.4439 1.4543 1.0806 28603TIP3 H242384 4.695 8.175 11.661 -1.7030 -1.4129 -0.5810 28604TIP3 OH242385 4.479 11.087 0.738 0.6083 0.1970 0.4274 28604TIP3 H142386 4.550 11.151 0.739 -0.6063 1.6325 -0.2815 28604TIP3 H242387 4.443 11.094 0.649 -0.2521 -0.6729 0.6955 28605TIP3 OH242388 4.610 7.741 2.588 0.2339 0.3008 0.6633 28605TIP3 H142389 4.525 7.746 2.544 -0.7922 0.0633 2.4965 28605TIP3 H242390 4.656 7.820 2.562 -1.2566 1.3116 0.9499 28606TIP3 OH242391 1.120 8.947 1.371 0.2581 -0.0410 0.3022 28606TIP3 H142392 1.169 8.879 1.417 2.9890 0.8301 -1.0938 28606TIP3 H242393 1.074 8.995 1.440 0.9360 -1.2598 1.6440 28607TIP3 OH242394 0.360 4.176 4.823 0.3016 -0.6825 -0.2345 28607TIP3 H142395 0.291 4.111 4.807 -0.7137 0.2993 0.0728 28607TIP3 H242396 0.331 4.222 4.901 2.3204 -1.5759 1.1274 28608TIP3 OH242397 1.413 8.989 11.600 -0.0436 -0.0487 0.1086 28608TIP3 H142398 1.488 8.936 11.574 -0.1090 0.2672 -0.7601 28608TIP3 H242399 1.420 9.068 11.545 -0.8756 0.0840 0.1884 28609TIP3 OH242400 5.562 5.082 12.081 -0.2082 -0.5219 0.3381 28609TIP3 H142401 5.513 5.003 12.106 -2.6576 0.9985 0.6502 28609TIP3 H242402 5.516 5.115 12.004 0.8652 0.5520 0.1380 28610TIP3 OH242403 9.255 0.825 9.208 0.4947 0.0081 0.0845 28610TIP3 H142404 9.166 0.791 9.220 0.4187 0.2733 0.2750 28610TIP3 H242405 9.310 0.766 9.260 0.5156 -0.5471 -0.5518 28611TIP3 OH242406 5.236 6.113 9.758 -0.3119 0.2866 0.3965 28611TIP3 H142407 5.150 6.117 9.801 -1.0185 -0.5051 -0.8756 28611TIP3 H242408 5.217 6.080 9.670 1.3474 -0.2608 0.2169 28612TIP3 OH242409 7.591 5.831 1.360 -0.5805 0.3993 0.0351 28612TIP3 H142410 7.515 5.780 1.386 -0.4138 0.8618 1.5209 28612TIP3 H242411 7.662 5.798 1.415 0.4507 -0.3665 -1.6568 28613TIP3 OH242412 9.035 9.371 9.774 -0.1014 0.2886 -0.1479 28613TIP3 H142413 9.120 9.411 9.757 0.3006 -0.2366 0.5845 28613TIP3 H242414 9.032 9.359 9.869 -0.7032 -0.3364 -0.2352 28614TIP3 OH242415 5.409 7.306 0.078 0.1904 0.3665 0.7055 28614TIP3 H142416 5.442 7.320 0.167 1.6749 1.8212 -0.0249 28614TIP3 H242417 5.439 7.382 0.029 1.1024 -1.3336 -1.5211 28615TIP3 OH242418 2.831 11.459 8.428 0.8013 -0.0508 0.6451 28615TIP3 H142419 2.917 11.438 8.465 0.1162 0.9118 2.9962 28615TIP3 H242420 2.777 11.479 8.504 -1.4977 -0.5124 -0.7761 28616TIP3 OH242421 5.202 8.904 1.770 0.1691 -0.0233 -0.4278 28616TIP3 H142422 5.117 8.913 1.813 0.3707 -0.0251 -0.0175 28616TIP3 H242423 5.183 8.907 1.676 -0.3791 -0.9627 -0.3569 28617TIP3 OH242424 7.659 10.919 12.193 -0.8797 -0.1878 0.2623 28617TIP3 H142425 7.690 10.990 12.249 -1.1178 -0.6330 0.9673 28617TIP3 H242426 7.737 10.889 12.147 -0.9997 1.4556 -1.1318 28618TIP3 OH242427 8.518 11.087 12.247 -0.7012 -0.3916 -0.4306 28618TIP3 H142428 8.523 11.015 12.185 -0.0713 1.4352 -2.6210 28618TIP3 H242429 8.591 11.145 12.224 -0.4208 0.3765 2.0577 28619TIP3 OH242430 0.501 0.263 12.584 0.0407 -0.3556 0.5814 28619TIP3 H142431 0.532 0.241 12.671 1.3369 -1.7147 -0.1746 28619TIP3 H242432 0.581 0.273 12.531 -0.7135 -0.2832 -0.5926 28620TIP3 OH242433 6.580 11.253 12.146 -1.0906 -0.8872 -0.3764 28620TIP3 H142434 6.509 11.192 12.127 -0.0839 -2.7184 1.3521 28620TIP3 H242435 6.652 11.225 12.088 -1.1162 -0.3213 -0.6921 28621TIP3 OH242436 11.296 11.423 0.754 -0.0670 -0.3291 0.3396 28621TIP3 H142437 11.303 11.372 0.835 2.8887 -1.6569 -0.5951 28621TIP3 H242438 11.363 11.491 0.762 0.8612 -0.9949 -1.2510 28622TIP3 OH242439 6.957 0.938 9.783 -0.8196 0.1356 0.5383 28622TIP3 H142440 6.999 1.007 9.834 1.5581 -1.4305 0.8254 28622TIP3 H242441 6.876 0.919 9.831 0.4007 0.0565 2.6776 28623TIP3 OH242442 3.344 1.828 8.668 -0.7554 -0.0627 -0.5907 28623TIP3 H142443 3.347 1.922 8.686 0.5640 0.0463 -1.3092 28623TIP3 H242444 3.273 1.818 8.605 -1.5983 0.2929 0.2703 28624TIP3 OH242445 10.163 3.943 12.499 -0.4065 -0.0771 0.0938 28624TIP3 H142446 10.230 3.952 12.431 1.3069 0.6177 1.8021 28624TIP3 H242447 10.104 4.018 12.486 0.1476 0.2817 -0.3636 28625TIP3 OH242448 5.285 3.112 9.557 -0.2308 0.4873 -0.0436 28625TIP3 H142449 5.270 3.201 9.526 0.3281 0.7483 0.4216 28625TIP3 H242450 5.229 3.058 9.501 -0.0219 1.0522 -0.8178 28626TIP3 OH242451 6.058 9.504 3.310 -0.5115 -0.0359 -0.8243 28626TIP3 H142452 6.101 9.589 3.317 -1.3165 0.2473 1.1123 28626TIP3 H242453 5.997 9.514 3.237 -0.2339 0.8703 -0.9435 28627TIP3 OH242454 0.884 9.564 11.613 -0.2471 0.3282 -0.5980 28627TIP3 H142455 0.837 9.498 11.665 -1.0616 1.2397 -0.1580 28627TIP3 H242456 0.940 9.609 11.676 -0.4802 0.7670 -0.7054 28628TIP3 OH242457 1.733 11.434 2.656 0.7294 -0.1599 0.0515 28628TIP3 H142458 1.655 11.484 2.631 0.9898 1.4288 2.1881 28628TIP3 H242459 1.704 11.377 2.727 1.3887 0.0156 0.4670 28629TIP3 OH242460 9.115 6.734 2.966 -0.5750 -0.7547 0.7370 28629TIP3 H142461 9.021 6.723 2.979 -0.9312 -0.3051 -1.1292 28629TIP3 H242462 9.130 6.828 2.979 -0.7909 -0.4510 -0.9663 28630TIP3 OH242463 6.711 4.384 4.642 -0.4673 -0.4303 -0.0051 28630TIP3 H142464 6.761 4.427 4.573 0.5887 -0.1854 0.8789 28630TIP3 H242465 6.713 4.291 4.618 -2.0055 -0.1327 -1.4472 28631TIP3 OH242466 2.527 3.044 9.017 0.2686 0.5323 0.0004 28631TIP3 H142467 2.591 2.996 9.068 -0.8055 -0.4998 0.4273 28631TIP3 H242468 2.458 2.980 8.999 -0.4893 1.5206 -0.7098 28632TIP3 OH242469 6.688 8.460 9.121 0.0181 -0.1110 0.1994 28632TIP3 H142470 6.635 8.523 9.170 -0.3460 -0.1717 -0.1143 28632TIP3 H242471 6.707 8.390 9.185 -0.5131 -0.2236 0.2363 28633TIP3 OH242472 0.172 8.284 8.201 0.5205 -0.6126 0.5542 28633TIP3 H142473 0.115 8.250 8.270 -1.3299 -0.3303 -0.7552 28633TIP3 H242474 0.257 8.244 8.219 -0.6285 -2.9750 1.2539 28634TIP3 OH242475 2.083 5.024 12.373 -0.2232 -0.2599 0.0940 28634TIP3 H142476 2.126 5.090 12.318 -0.1105 -0.6555 -0.3017 28634TIP3 H242477 2.099 5.053 12.462 -0.4046 0.3959 -0.0757 28635TIP3 OH242478 6.869 7.652 1.906 0.0047 0.1874 -0.2032 28635TIP3 H142479 6.872 7.687 1.817 0.3605 1.4922 0.3064 28635TIP3 H242480 6.776 7.635 1.921 -0.4615 2.6030 0.1248 28636TIP3 OH242481 8.595 10.122 0.580 -0.1580 0.3081 -0.0858 28636TIP3 H142482 8.660 10.052 0.581 0.7862 1.1596 0.8736 28636TIP3 H242483 8.603 10.164 0.666 -1.6170 0.7792 -0.1423 28637TIP3 OH242484 8.370 8.788 9.710 -0.4073 -0.2134 0.1086 28637TIP3 H142485 8.455 8.743 9.709 -0.9274 -1.2889 -2.2624 28637TIP3 H242486 8.323 8.750 9.784 1.2904 0.7562 1.7875 28638TIP3 OH242487 5.181 7.068 11.930 -0.0236 -0.1291 -0.0880 28638TIP3 H142488 5.229 7.051 11.849 1.1275 -0.3701 0.6284 28638TIP3 H242489 5.097 7.023 11.917 0.4722 -0.8770 -0.8173 28639TIP3 OH242490 5.665 7.055 0.484 0.4255 0.3807 0.6592 28639TIP3 H142491 5.735 7.113 0.453 0.2699 0.9517 1.3481 28639TIP3 H242492 5.613 7.110 0.543 0.3518 -0.4985 1.4313 28640TIP3 OH242493 5.711 2.189 3.563 -0.4407 0.4542 -0.0535 28640TIP3 H142494 5.653 2.242 3.510 1.3245 2.1392 -0.4096 28640TIP3 H242495 5.795 2.235 3.561 -0.0667 0.2665 3.6085 28641TIP3 OH242496 10.051 6.585 0.337 0.7937 -0.1809 0.1939 28641TIP3 H142497 10.076 6.667 0.379 -0.9951 1.6546 -2.0399 28641TIP3 H242498 9.981 6.550 0.392 -0.0475 1.0568 -0.0389 28642TIP3 OH242499 6.027 1.218 11.916 0.3495 -0.3614 -0.2235 28642TIP3 H142500 5.985 1.202 12.001 1.3304 1.8544 0.7634 28642TIP3 H242501 5.955 1.231 11.856 -0.4228 -3.5744 -0.1994 28643TIP3 OH242502 3.760 10.535 4.332 0.2454 0.0675 0.0849 28643TIP3 H142503 3.716 10.463 4.376 1.7652 -1.8526 -1.3921 28643TIP3 H242504 3.704 10.553 4.255 -0.1606 0.5546 0.4803 28644TIP3 OH242505 1.812 7.126 1.898 0.5468 -0.1781 -0.0720 28644TIP3 H142506 1.723 7.131 1.932 0.7371 0.6479 0.3292 28644TIP3 H242507 1.832 7.032 1.897 0.0332 -0.3112 0.8073 28645TIP3 OH242508 9.649 2.528 10.291 -0.4253 0.0825 -0.1059 28645TIP3 H142509 9.603 2.444 10.292 -0.8913 0.2853 2.0870 28645TIP3 H242510 9.647 2.556 10.383 1.3980 1.5828 -0.4803 28646TIP3 OH242511 8.217 11.391 1.959 0.1140 -0.7736 0.6108 28646TIP3 H142512 8.170 11.331 2.017 -2.5432 -0.3177 -0.9238 28646TIP3 H242513 8.215 11.475 2.005 1.0166 -1.1046 1.3046 28647TIP3 OH242514 11.393 8.515 11.839 -0.2010 -0.3985 -0.1623 28647TIP3 H142515 11.346 8.510 11.756 -0.5815 -0.6466 0.0679 28647TIP3 H242516 11.441 8.432 11.843 2.6217 0.9837 -1.7837 28648TIP3 OH242517 8.897 1.996 3.557 -0.6880 0.0798 -0.3762 28648TIP3 H142518 8.806 2.009 3.583 -0.8066 -0.9845 -0.2177 28648TIP3 H242519 8.894 1.993 3.461 -1.1023 -1.5987 -0.3586 28649TIP3 OH242520 1.901 0.860 2.581 0.0676 0.2234 0.0440 28649TIP3 H142521 1.845 0.784 2.573 0.7973 -0.7086 2.8541 28649TIP3 H242522 1.849 0.932 2.545 -0.4452 -1.5465 -3.1696 28650TIP3 OH242523 11.271 4.920 11.597 -0.1783 -0.1481 0.3081 28650TIP3 H142524 11.191 4.968 11.574 -0.4091 0.5267 2.3355 28650TIP3 H242525 11.330 4.936 11.524 -0.1631 3.4942 0.9228 28651TIP3 OH242526 11.800 1.039 2.745 0.4779 0.5104 -0.0165 28651TIP3 H142527 11.827 1.129 2.724 1.4452 0.2971 0.2774 28651TIP3 H242528 11.849 1.017 2.824 -1.3586 0.4648 1.1634 28652TIP3 OH242529 8.381 9.588 8.033 1.0243 0.0295 -0.5495 28652TIP3 H142530 8.333 9.668 8.055 0.0143 -0.0211 -2.4085 28652TIP3 H242531 8.454 9.618 7.979 0.3403 -0.2963 -1.7084 28653TIP3 OH242532 9.440 11.612 2.333 -0.1419 0.0203 -0.0844 28653TIP3 H142533 9.403 11.607 2.245 2.1102 -1.0438 -1.0628 28653TIP3 H242534 9.396 11.686 2.374 -0.1542 1.5450 -2.6696 28654TIP3 OH242535 8.667 9.684 11.544 -0.0134 -0.3575 0.4564 28654TIP3 H142536 8.710 9.599 11.533 0.0199 -0.4181 1.0193 28654TIP3 H242537 8.669 9.723 11.457 0.8679 -0.5114 0.3958 28655TIP3 OH242538 1.211 0.488 4.511 0.0140 0.0009 1.0465 28655TIP3 H142539 1.241 0.554 4.575 0.0464 -0.4418 1.4970 28655TIP3 H242540 1.216 0.405 4.559 1.5836 -0.5644 -0.0245 28656TIP3 OH242541 1.920 8.403 2.792 -0.1449 -0.1033 -0.3480 28656TIP3 H142542 1.987 8.455 2.834 -0.0531 -1.8141 1.8139 28656TIP3 H242543 1.841 8.457 2.796 0.4211 0.7224 -0.1655 28657TIP3 OH242544 11.412 8.120 3.877 -0.3289 0.1509 0.3081 28657TIP3 H142545 11.336 8.115 3.934 -0.3813 0.3617 0.2569 28657TIP3 H242546 11.390 8.064 3.802 -0.1786 -0.2861 0.5846 28658TIP3 OH242547 2.123 1.104 1.349 0.0697 -0.1162 -0.7725 28658TIP3 H142548 2.055 1.038 1.357 -0.9935 1.0678 0.5656 28658TIP3 H242549 2.149 1.102 1.257 -1.6549 -0.7190 -1.2718 28659TIP3 OH242550 3.516 10.220 3.260 1.0147 0.4324 0.2115 28659TIP3 H142551 3.428 10.256 3.273 0.9426 0.9340 -1.4281 28659TIP3 H242552 3.541 10.187 3.346 -1.1129 -0.5102 0.5293 28660TIP3 OH242553 5.900 3.406 9.844 -0.6778 0.1222 0.0067 28660TIP3 H142554 5.849 3.438 9.769 1.5135 1.9482 -0.8127 28660TIP3 H242555 5.886 3.472 9.912 0.5687 0.6382 -0.2280 28661TIP3 OH242556 5.515 9.549 10.528 0.3161 -0.3490 -0.5653 28661TIP3 H142557 5.504 9.568 10.621 0.1847 0.0241 -0.6519 28661TIP3 H242558 5.605 9.518 10.519 1.6502 3.1615 -0.8520 28662TIP3 OH242559 9.647 10.062 1.058 0.7064 0.3532 -0.0822 28662TIP3 H142560 9.621 10.028 0.972 -0.9925 -0.2308 0.6079 28662TIP3 H242561 9.658 10.156 1.044 -0.4787 0.4198 -0.7788 28663TIP3 OH242562 2.293 2.443 10.331 0.2418 -0.0869 0.5254 28663TIP3 H142563 2.236 2.460 10.256 0.4356 0.2760 0.4536 28663TIP3 H242564 2.352 2.374 10.302 1.2003 0.9837 -0.1452 28664TIP3 OH242565 8.951 7.205 1.934 0.0281 -0.0596 0.3934 28664TIP3 H142566 8.994 7.283 1.968 -0.7037 0.6378 -0.2684 28664TIP3 H242567 9.020 7.159 1.886 -0.0356 1.2627 -1.0217 28665TIP3 OH242568 9.944 5.664 1.362 -0.0741 -0.0190 0.4176 28665TIP3 H142569 9.978 5.706 1.441 -0.6015 -0.8235 1.0899 28665TIP3 H242570 9.965 5.571 1.374 -0.4338 -0.1888 -0.2477 28666TIP3 OH242571 1.403 1.349 1.528 0.0641 -0.5926 -0.3928 28666TIP3 H142572 1.487 1.384 1.558 1.1866 -2.7470 -0.8589 28666TIP3 H242573 1.395 1.378 1.437 -0.2226 0.4675 -0.0461 28667TIP3 OH242574 4.155 4.823 10.398 -0.3565 -1.0803 -0.2314 28667TIP3 H142575 4.087 4.887 10.417 -0.0629 -0.7854 -0.1685 28667TIP3 H242576 4.214 4.868 10.338 0.1743 -1.0846 0.2772 28668TIP3 OH242577 4.120 11.122 2.749 -0.2024 0.2348 -0.0365 28668TIP3 H142578 4.174 11.116 2.670 -0.2743 1.1627 -0.1753 28668TIP3 H242579 4.033 11.095 2.721 -0.3372 1.0192 -0.4035 28669TIP3 OH242580 5.253 0.628 3.881 -0.5728 -0.1882 0.2448 28669TIP3 H142581 5.230 0.714 3.916 -2.0948 -1.2700 2.2122 28669TIP3 H242582 5.327 0.599 3.935 1.7735 0.8960 -2.2042 28670TIP3 OH242583 3.068 4.644 9.855 -0.3051 0.3122 0.2967 28670TIP3 H142584 3.006 4.692 9.800 0.3034 1.1533 0.3335 28670TIP3 H242585 3.087 4.564 9.804 0.0271 0.9419 -0.6013 28671TIP3 OH242586 10.545 4.468 10.675 0.3238 -1.0700 0.1446 28671TIP3 H142587 10.587 4.382 10.669 1.0532 -0.7178 0.0915 28671TIP3 H242588 10.460 4.450 10.714 0.3344 -1.8614 -0.1653 28672TIP3 OH242589 10.539 0.257 4.366 0.6251 -0.0072 0.0159 28672TIP3 H142590 10.543 0.352 4.353 0.4796 -0.2006 -1.7073 28672TIP3 H242591 10.627 0.232 4.391 0.8309 0.5172 -0.1699 28673TIP3 OH242592 8.432 10.715 8.981 0.0064 0.0388 0.2519 28673TIP3 H142593 8.386 10.665 9.048 -0.7530 -0.9412 -0.9594 28673TIP3 H242594 8.367 10.730 8.913 1.0342 0.0537 -0.7669 28674TIP3 OH242595 1.365 1.705 9.260 0.1382 1.0905 0.4300 28674TIP3 H142596 1.442 1.703 9.203 -0.1483 1.5770 0.0252 28674TIP3 H242597 1.397 1.670 9.343 -0.0538 -2.1081 -0.7192 28675TIP3 OH242598 5.217 0.678 8.144 0.1887 0.6407 0.2113 28675TIP3 H142599 5.178 0.620 8.210 -1.1443 1.8444 0.5457 28675TIP3 H242600 5.148 0.688 8.078 0.0506 2.4973 0.6019 28676TIP3 OH242601 5.732 8.686 3.348 -0.2236 0.0775 0.2590 28676TIP3 H142602 5.798 8.638 3.298 0.6806 1.0513 0.4644 28676TIP3 H242603 5.734 8.774 3.310 -1.2062 0.2031 0.4757 28677TIP3 OH242604 10.275 6.803 11.188 0.0725 -0.1315 -0.7671 28677TIP3 H142605 10.189 6.766 11.171 -0.4887 0.5099 0.4931 28677TIP3 H242606 10.292 6.860 11.113 -0.5621 -0.3311 -1.0679 28678TIP3 OH242607 5.681 2.814 0.612 -0.1966 0.1823 0.3798 28678TIP3 H142608 5.743 2.777 0.549 -0.8778 -0.4169 0.0350 28678TIP3 H242609 5.732 2.876 0.663 0.5593 0.0831 -0.2378 28679TIP3 OH242610 9.080 1.820 11.633 0.0101 0.4088 -0.1248 28679TIP3 H142611 9.048 1.905 11.662 -0.8720 0.1586 -0.3456 28679TIP3 H242612 9.032 1.802 11.552 0.5817 -0.0577 -0.3668 28680TIP3 OH242613 1.663 0.379 9.579 0.7220 -0.3951 0.1581 28680TIP3 H142614 1.652 0.472 9.562 -1.4531 -0.2672 1.7889 28680TIP3 H242615 1.696 0.343 9.497 -0.9152 1.4309 -1.4047 28681TIP3 OH242616 10.168 11.425 9.660 0.9329 0.2339 0.2195 28681TIP3 H142617 10.222 11.417 9.739 3.5033 0.5121 -1.3930 28681TIP3 H242618 10.211 11.493 9.608 -0.1929 -0.4966 -1.7884 28682TIP3 OH242619 10.214 -0.005 10.480 0.4107 0.6422 0.3595 28682TIP3 H142620 10.231 -0.036 10.569 0.2014 1.1304 0.5757 28682TIP3 H242621 10.236 0.088 10.483 1.4027 0.4439 -0.3805 28683TIP3 OH242622 9.631 10.963 4.037 0.2657 0.5214 0.0624 28683TIP3 H142623 9.551 11.006 4.066 1.4488 2.5739 0.4919 28683TIP3 H242624 9.653 10.903 4.108 -0.7378 0.1015 0.0382 28684TIP3 OH242625 6.211 8.040 10.439 -0.0457 0.4632 -0.0865 28684TIP3 H142626 6.195 8.074 10.351 -0.9927 0.7178 0.1647 28684TIP3 H242627 6.237 8.117 10.491 2.8278 -0.0409 -0.6247 28685TIP3 OH242628 2.621 7.868 12.922 -0.0114 -0.0744 -0.7728 28685TIP3 H142629 2.574 7.936 12.874 2.2589 3.4569 1.5987 28685TIP3 H242630 2.705 7.860 12.876 1.5424 2.1921 1.4584 28686TIP3 OH242631 1.296 6.602 11.931 0.3982 -0.1083 -0.1211 28686TIP3 H142632 1.391 6.586 11.933 0.3033 -0.9045 -1.2553 28686TIP3 H242633 1.270 6.580 11.842 -0.6851 1.1817 -0.1561 28687TIP3 OH242634 0.671 10.295 0.160 0.0145 1.0464 0.1404 28687TIP3 H142635 0.710 10.230 0.219 -1.7780 0.6387 0.9462 28687TIP3 H242636 0.577 10.276 0.162 -0.1859 1.4702 -2.3411 28688TIP3 OH242637 9.450 5.058 3.869 -0.1831 0.6937 0.2253 28688TIP3 H142638 9.395 5.013 3.805 0.3821 0.7790 -0.3371 28688TIP3 H242639 9.425 5.020 3.953 -0.2795 -0.1051 -0.1520 28689TIP3 OH242640 3.441 5.464 11.526 0.0532 -0.1231 0.2461 28689TIP3 H142641 3.450 5.559 11.535 -1.3376 0.1302 -0.7454 28689TIP3 H242642 3.457 5.430 11.614 2.2213 0.8528 0.2976 28690TIP3 OH242643 9.565 3.946 2.040 -0.3843 -0.1011 -0.2557 28690TIP3 H142644 9.497 3.887 2.073 -1.6095 1.3115 -0.1010 28690TIP3 H242645 9.628 3.953 2.112 -0.7639 -0.4347 0.1121 28691TIP3 OH242646 6.529 9.623 3.767 -0.2577 0.5329 -0.1801 28691TIP3 H142647 6.561 9.539 3.799 -1.2701 -0.5950 -1.9768 28691TIP3 H242648 6.487 9.663 3.844 -2.2708 -1.8881 0.1044 28692TIP3 OH242649 10.894 4.754 8.033 0.4832 0.8099 -0.2538 28692TIP3 H142650 10.981 4.753 7.994 -0.1583 0.6746 -1.7688 28692TIP3 H242651 10.879 4.846 8.056 1.1719 0.7658 0.3711 28693TIP3 OH242652 1.708 4.501 2.303 0.5039 0.0602 -0.8262 28693TIP3 H142653 1.726 4.592 2.327 0.8764 -0.1855 -0.1572 28693TIP3 H242654 1.790 4.455 2.318 -0.1434 -0.7117 0.4702 28694TIP3 OH242655 1.446 10.136 3.054 0.1251 0.5870 -0.1405 28694TIP3 H142656 1.436 10.213 2.998 -1.4624 0.6128 0.1404 28694TIP3 H242657 1.445 10.171 3.143 0.3743 0.3242 -0.0319 28695TIP3 OH242658 10.501 7.136 1.988 -0.1020 0.3087 0.0020 28695TIP3 H142659 10.500 7.043 2.009 1.1640 -0.1708 -1.8586 28695TIP3 H242660 10.539 7.141 1.901 -1.7657 2.4467 -0.7011 28696TIP3 OH242661 3.431 4.379 9.769 0.0048 -0.0534 -0.4679 28696TIP3 H142662 3.456 4.400 9.859 0.4089 0.8721 -0.7857 28696TIP3 H242663 3.395 4.290 9.775 0.0734 -0.0304 0.5932 28697TIP3 OH242664 11.779 0.078 2.667 0.2587 -0.2945 -0.2873 28697TIP3 H142665 11.743 0.050 2.583 0.9248 -1.3245 -0.2468 28697TIP3 H242666 11.705 0.121 2.711 -0.0637 0.3852 -1.4366 28698TIP3 OH242667 0.931 10.905 1.773 -0.3581 -0.3415 0.0506 28698TIP3 H142668 1.024 10.926 1.783 0.0655 -2.2995 0.5686 28698TIP3 H242669 0.914 10.913 1.679 -0.2059 1.9668 0.1616 28699TIP3 OH242670 11.364 8.618 9.340 0.1071 -0.7196 -0.3624 28699TIP3 H142671 11.327 8.530 9.334 -0.3666 -0.4793 -1.1148 28699TIP3 H242672 11.437 8.618 9.277 0.9336 -0.9596 0.5697 28700TIP3 OH242673 1.955 3.035 0.648 -0.3396 0.0076 -0.2357 28700TIP3 H142674 2.042 3.069 0.630 -0.6416 1.4554 0.8722 28700TIP3 H242675 1.949 3.033 0.744 -1.8369 0.8919 -0.2706 28701TIP3 OH242676 11.447 5.832 9.981 -0.1577 -0.0805 -0.0974 28701TIP3 H142677 11.361 5.799 10.009 -0.3903 -0.8745 -1.6536 28701TIP3 H242678 11.478 5.885 10.055 -1.8982 0.0702 0.5566 28702TIP3 OH242679 9.311 3.772 3.333 0.4037 0.1095 -0.8366 28702TIP3 H142680 9.229 3.749 3.377 1.4673 -1.3280 0.5022 28702TIP3 H242681 9.284 3.826 3.259 -1.8593 -1.3097 -1.1407 28703TIP3 OH242682 5.768 2.545 9.979 0.0714 -0.1383 -0.5778 28703TIP3 H142683 5.705 2.492 10.028 -1.5075 0.7218 -1.6233 28703TIP3 H242684 5.834 2.569 10.044 -0.8641 -0.7439 0.6349 28704TIP3 OH242685 9.681 5.670 2.594 -0.3566 -0.0730 0.1218 28704TIP3 H142686 9.714 5.698 2.679 0.4876 -0.6927 0.0141 28704TIP3 H242687 9.586 5.681 2.599 -0.3023 -0.0211 1.1062 28705TIP3 OH242688 8.388 0.421 4.586 0.1691 -0.1771 0.2509 28705TIP3 H142689 8.307 0.371 4.593 0.2538 -0.1531 1.9181 28705TIP3 H242690 8.360 0.512 4.576 -0.0164 -0.2164 0.4057 28706TIP3 OH242691 0.498 4.696 7.767 0.0944 -0.4261 -0.1420 28706TIP3 H142692 0.455 4.727 7.847 -0.5854 0.7047 -0.9164 28706TIP3 H242693 0.429 4.654 7.717 0.3116 -0.3183 -0.5345 28707TIP3 OH242694 9.758 4.532 9.126 0.2404 -0.0680 -0.4175 28707TIP3 H142695 9.742 4.599 9.059 -0.4884 0.4725 0.2738 28707TIP3 H242696 9.831 4.481 9.092 -0.4409 -0.1302 -1.8752 28708TIP3 OH242697 5.938 5.413 2.503 0.0850 0.1869 0.7365 28708TIP3 H142698 5.880 5.481 2.539 -1.8182 -1.5633 1.1966 28708TIP3 H242699 5.898 5.389 2.420 0.6285 -0.4947 0.6656 28709TIP3 OH242700 0.608 3.838 3.575 0.3415 -0.1343 0.8952 28709TIP3 H142701 0.567 3.921 3.599 1.2930 0.9597 -1.0965 28709TIP3 H242702 0.544 3.772 3.602 -2.6300 1.4466 -1.5978 28710TIP3 OH242703 6.424 5.117 12.332 -0.0882 -0.2725 -0.0948 28710TIP3 H142704 6.459 5.092 12.246 2.6349 1.1761 0.4975 28710TIP3 H242705 6.461 5.054 12.393 -0.1871 0.0555 0.3094 28711TIP3 OH242706 5.513 6.020 2.821 -0.0828 1.1158 -0.2462 28711TIP3 H142707 5.494 6.107 2.786 1.1496 1.4785 -0.0658 28711TIP3 H242708 5.571 6.036 2.896 0.6930 0.1135 -0.6099 28712TIP3 OH242709 7.831 0.405 2.435 0.1159 -0.3688 -0.4592 28712TIP3 H142710 7.864 0.458 2.363 -1.2073 -1.6650 -2.0774 28712TIP3 H242711 7.849 0.458 2.513 3.0431 0.3944 -1.4907 28713TIP3 OH242712 0.948 2.302 7.921 0.1796 -0.1114 -0.5602 28713TIP3 H142713 0.998 2.295 8.002 0.5607 -0.7460 -0.8440 28713TIP3 H242714 1.001 2.255 7.856 -0.7501 -0.7270 -0.8827 28714TIP3 OH242715 6.679 5.951 12.827 -0.0152 0.2992 -0.7247 28714TIP3 H142716 6.634 6.030 12.797 -2.2661 -0.4576 0.4454 28714TIP3 H242717 6.767 5.957 12.790 -0.3839 2.9488 -1.3042 28715TIP3 OH242718 5.950 7.295 2.105 -0.3401 -0.0702 0.2985 28715TIP3 H142719 5.931 7.272 2.196 -0.4020 -0.7265 0.1255 28715TIP3 H242720 6.034 7.254 2.087 0.1890 0.9476 0.3745 28716TIP3 OH242721 8.989 3.302 9.504 0.0944 0.4500 -0.0513 28716TIP3 H142722 9.042 3.366 9.552 -0.3142 0.8430 -0.1238 28716TIP3 H242723 9.052 3.235 9.478 0.1303 -0.4679 2.1566 28717TIP3 OH242724 11.054 3.021 10.555 0.6346 0.3449 0.1082 28717TIP3 H142725 11.034 3.074 10.478 -2.9878 2.1343 2.0072 28717TIP3 H242726 11.028 3.075 10.629 1.7859 -2.1352 2.5242 28718TIP3 OH242727 9.658 8.228 2.161 -0.2860 -0.6396 -0.5157 28718TIP3 H142728 9.687 8.316 2.137 0.4872 -0.7871 -0.1845 28718TIP3 H242729 9.697 8.213 2.247 -1.2358 -0.9334 -0.1249 28719TIP3 OH242730 9.432 0.206 9.296 -0.6632 0.3256 -0.0233 28719TIP3 H142731 9.421 0.184 9.204 -3.3668 0.9310 0.0812 28719TIP3 H242732 9.432 0.122 9.341 -0.2212 0.0757 -0.4795 28720TIP3 OH242733 11.341 7.002 9.567 0.0816 -0.8514 -0.2737 28720TIP3 H142734 11.354 6.975 9.658 -2.2813 -3.7602 -0.6457 28720TIP3 H242735 11.407 6.954 9.518 0.4240 -0.4116 -0.2458 28721TIP3 OH242736 0.918 4.758 10.140 -0.6333 -0.2069 0.0268 28721TIP3 H142737 0.863 4.789 10.068 0.1401 0.9088 -0.1086 28721TIP3 H242738 1.004 4.744 10.100 -0.4463 -0.5482 0.5359 28722TIP3 OH242739 0.024 7.237 4.386 0.4243 -0.4144 -0.1830 28722TIP3 H142740 0.083 7.186 4.330 -0.6612 -1.2815 -0.5705 28722TIP3 H242741 0.007 7.316 4.335 0.7564 -0.4410 -0.3407 28723TIP3 OH242742 0.133 2.429 11.338 0.1010 -0.1758 0.7252 28723TIP3 H142743 0.152 2.517 11.370 1.4536 0.6448 -1.9607 28723TIP3 H242744 0.217 2.383 11.342 0.6344 0.3203 -2.3596 28724TIP3 OH242745 3.728 4.516 12.611 0.4154 0.6719 -0.4367 28724TIP3 H142746 3.703 4.596 12.565 0.5032 0.2741 -1.1991 28724TIP3 H242747 3.814 4.493 12.575 0.3974 0.2504 -0.2153 28725TIP3 OH242748 8.300 9.843 12.267 0.8061 -0.4337 0.6720 28725TIP3 H142749 8.246 9.770 12.237 1.8146 -1.3278 0.9627 28725TIP3 H242750 8.239 9.916 12.275 0.1783 -0.5090 -2.1119 28726TIP3 OH242751 10.722 4.398 2.311 0.2895 0.1016 -0.3037 28726TIP3 H142752 10.659 4.458 2.270 0.7671 0.4819 -0.5008 28726TIP3 H242753 10.673 4.355 2.381 -0.7560 -1.0481 -1.6626 28727TIP3 OH242754 6.773 4.664 2.598 -0.1635 0.3818 0.0901 28727TIP3 H142755 6.865 4.684 2.615 0.4515 -1.9747 -0.1088 28727TIP3 H242756 6.755 4.703 2.513 0.7420 0.6464 0.0105 28728TIP3 OH242757 5.686 1.158 9.786 0.1252 0.5003 -0.1612 28728TIP3 H142758 5.604 1.206 9.781 -0.9835 -1.2912 0.0611 28728TIP3 H242759 5.706 1.154 9.879 -0.1197 0.0258 -0.1240 28729TIP3 OH242760 10.741 1.307 12.647 0.3211 0.8088 -0.2105 28729TIP3 H142761 10.743 1.247 12.721 -0.0177 -0.1831 -0.9865 28729TIP3 H242762 10.685 1.379 12.676 0.4074 0.5715 0.5824 28730TIP3 OH242763 1.952 8.193 10.026 -0.3477 -0.1891 0.1512 28730TIP3 H142764 2.017 8.129 9.997 1.2300 0.6461 1.6479 28730TIP3 H242765 1.894 8.205 9.951 1.5605 -0.5597 -1.4581 28731TIP3 OH242766 7.351 6.946 5.000 0.1244 0.0169 0.7147 28731TIP3 H142767 7.302 7.014 4.952 1.2248 -0.9066 -1.8876 28731TIP3 H242768 7.441 6.956 4.970 0.8128 -0.8444 2.4091 28732TIP3 OH242769 3.292 0.371 9.030 -0.6018 -0.3793 0.0776 28732TIP3 H142770 3.334 0.386 8.946 -1.0252 0.7151 0.0439 28732TIP3 H242771 3.296 0.276 9.043 1.0930 -0.3947 -0.3209 28733TIP3 OH242772 2.585 5.497 10.268 0.2155 -0.4029 -0.0210 28733TIP3 H142773 2.667 5.519 10.313 0.4898 -1.5876 0.0883 28733TIP3 H242774 2.517 5.518 10.331 0.3155 1.8510 -0.5876 28734TIP3 OH242775 8.491 3.188 10.467 0.2928 0.5652 0.0236 28734TIP3 H142776 8.407 3.142 10.459 0.6542 -0.2544 0.7398 28734TIP3 H242777 8.481 3.241 10.546 -0.1211 1.7600 -0.7995 28735TIP3 OH242778 4.100 1.308 12.650 0.3381 -0.1793 -0.1963 28735TIP3 H142779 4.152 1.327 12.728 0.6277 0.2433 -0.4848 28735TIP3 H242780 4.110 1.213 12.636 2.4941 0.1330 -1.2409 28736TIP3 OH242781 5.113 10.646 12.322 -0.3037 -0.6810 0.3470 28736TIP3 H142782 5.169 10.721 12.340 -2.0805 0.7079 0.4232 28736TIP3 H242783 5.147 10.609 12.241 -0.9788 1.9335 -1.2687 28737TIP3 OH242784 11.605 10.354 1.288 -0.2785 0.2100 -0.6805 28737TIP3 H142785 11.672 10.320 1.347 -0.2603 -0.3799 -1.0272 28737TIP3 H242786 11.648 10.425 1.241 0.6607 -1.1898 -2.0725 28738TIP3 OH242787 6.504 9.812 0.263 -0.1718 -0.3844 -0.0720 28738TIP3 H142788 6.526 9.827 0.171 -1.0264 -1.8239 -0.5341 28738TIP3 H242789 6.584 9.834 0.310 0.1487 0.7725 -1.1134 28739TIP3 OH242790 7.262 0.345 9.671 0.0482 0.4043 0.0314 28739TIP3 H142791 7.344 0.313 9.634 0.0756 -0.8286 1.0947 28739TIP3 H242792 7.216 0.266 9.700 -0.9903 1.1613 0.5213 28740TIP3 OH242793 4.940 9.505 8.761 0.1950 0.1671 -0.2074 28740TIP3 H142794 5.006 9.499 8.692 -2.6566 -1.7051 -3.0344 28740TIP3 H242795 4.876 9.568 8.728 -0.7838 -0.0290 1.2028 28741TIP3 OH242796 8.057 5.006 11.466 -0.0531 0.6671 0.3509 28741TIP3 H142797 7.984 4.972 11.413 -0.7112 3.2721 -0.6015 28741TIP3 H242798 8.071 4.940 11.534 -1.0077 -1.5229 -1.4584 28742TIP3 OH242799 7.512 3.964 0.547 -0.0266 0.3342 -0.3999 28742TIP3 H142800 7.589 3.956 0.603 -0.4885 -1.2240 0.0509 28742TIP3 H242801 7.535 3.916 0.467 -0.4279 0.1022 -0.3765 28743TIP3 OH242802 9.993 11.301 11.449 -0.2133 0.1941 -0.3867 28743TIP3 H142803 10.086 11.326 11.443 -0.2788 0.6289 0.3350 28743TIP3 H242804 9.966 11.288 11.358 0.1187 1.7068 -0.7230 28744TIP3 OH242805 7.757 4.590 0.209 -0.2279 0.1859 -1.0854 28744TIP3 H142806 7.737 4.536 0.285 -0.7477 0.3742 -1.0864 28744TIP3 H242807 7.814 4.659 0.244 1.8167 -1.2591 -1.3922 28745TIP3 OH242808 1.505 6.395 3.023 -0.1692 -0.3845 -0.1204 28745TIP3 H142809 1.547 6.311 3.044 -0.6283 -1.1423 -1.9878 28745TIP3 H242810 1.417 6.387 3.058 -0.4925 -1.0675 -1.0495 28746TIP3 OH242811 6.886 3.524 10.048 0.1379 0.4293 0.1866 28746TIP3 H142812 6.875 3.430 10.036 -1.5159 0.7894 -1.5041 28746TIP3 H242813 6.812 3.550 10.103 -0.4662 1.0028 -0.8787 28747TIP3 OH242814 10.488 5.164 2.372 -0.4625 -0.3170 0.4684 28747TIP3 H142815 10.423 5.148 2.304 -2.0540 0.2369 1.7743 28747TIP3 H242816 10.436 5.174 2.452 1.1456 1.3526 1.3725 28748TIP3 OH242817 5.693 3.209 3.096 0.8222 0.4657 0.0725 28748TIP3 H142818 5.734 3.147 3.036 1.1121 -0.1845 0.9197 28748TIP3 H242819 5.679 3.287 3.043 1.8012 0.1871 -0.6388 28749TIP3 OH242820 0.721 10.013 2.576 -0.0353 -0.7722 -0.2744 28749TIP3 H142821 0.770 9.953 2.521 2.2458 -0.6858 1.4995 28749TIP3 H242822 0.723 9.973 2.663 2.1840 2.0210 1.1500 28750TIP3 OH242823 7.506 11.201 4.285 0.3357 0.4720 0.7517 28750TIP3 H142824 7.502 11.289 4.249 -0.6151 0.8441 1.7328 28750TIP3 H242825 7.600 11.179 4.286 0.5025 1.0702 -0.4051 28751TIP3 OH242826 8.618 10.339 10.301 0.0486 -0.3268 -0.0137 28751TIP3 H142827 8.564 10.388 10.363 1.3355 0.0385 0.8538 28751TIP3 H242828 8.682 10.293 10.356 1.0828 -0.1754 -1.0508 28752TIP3 OH242829 10.233 7.801 3.177 -0.2498 -0.5550 0.0606 28752TIP3 H142830 10.170 7.839 3.116 -1.0698 -0.2422 1.0772 28752TIP3 H242831 10.182 7.782 3.256 0.5475 -1.9839 0.2748 28753TIP3 OH242832 8.637 1.178 3.798 -0.1145 0.0190 0.1744 28753TIP3 H142833 8.619 1.272 3.794 -1.8593 0.0422 3.9822 28753TIP3 H242834 8.559 1.138 3.760 -0.1914 0.1147 0.2285 28754TIP3 OH242835 10.138 10.233 1.260 -0.4820 0.0957 -0.3346 28754TIP3 H142836 10.045 10.212 1.271 -1.0613 2.0172 -1.2294 28754TIP3 H242837 10.182 10.178 1.325 -2.3741 0.1637 1.0915 28755TIP3 OH242838 9.010 4.506 1.821 -0.0859 0.5059 0.0329 28755TIP3 H142839 8.916 4.514 1.806 -0.2181 0.6715 0.9191 28755TIP3 H242840 9.017 4.441 1.892 0.5725 -1.1633 -1.4880 28756TIP3 OH242841 10.538 5.081 9.610 0.1361 0.2863 -0.1393 28756TIP3 H142842 10.485 5.003 9.626 -0.2552 -0.2444 -3.3689 28756TIP3 H242843 10.579 5.100 9.695 -2.4200 -1.3494 1.5958 28757TIP3 OH242844 9.901 0.398 1.581 -0.5643 0.2949 -0.2735 28757TIP3 H142845 9.948 0.323 1.546 -0.5990 0.1169 0.0574 28757TIP3 H242846 9.967 0.467 1.590 -0.0961 -0.3270 1.3329 28758TIP3 OH242847 9.448 5.693 3.734 0.3198 -0.1438 -0.1248 28758TIP3 H142848 9.409 5.760 3.678 -0.3588 0.8399 1.4292 28758TIP3 H242849 9.542 5.708 3.728 0.2018 0.6027 -0.2200 28759TIP3 OH242850 10.330 11.527 3.482 -0.1133 -0.4125 0.2002 28759TIP3 H142851 10.313 11.438 3.511 -0.8537 -0.7645 -1.2467 28759TIP3 H242852 10.424 11.538 3.493 -0.2687 -0.6504 2.2813 28760TIP3 OH242853 5.916 9.275 3.754 0.4324 -0.3450 -0.2001 28760TIP3 H142854 5.931 9.358 3.708 -2.3369 0.1320 -0.4276 28760TIP3 H242855 5.992 9.222 3.732 1.5173 1.5630 -1.3820 28761TIP3 OH242856 9.324 7.946 12.939 0.7351 0.0979 -0.8499 28761TIP3 H142857 9.292 7.858 12.958 1.2210 0.4351 1.9551 28761TIP3 H242858 9.341 7.946 12.845 -3.3359 -1.4320 -1.7858 28762TIP3 OH242859 9.161 7.224 8.302 0.2001 0.0574 0.7736 28762TIP3 H142860 9.149 7.315 8.329 -0.6484 -0.0747 0.8882 28762TIP3 H242861 9.255 7.207 8.310 0.3062 0.8103 1.1016 28763TIP3 OH242862 2.624 5.766 3.751 -0.1485 -0.1812 0.3647 28763TIP3 H142863 2.685 5.791 3.682 -0.1578 -0.3096 0.3108 28763TIP3 H242864 2.632 5.671 3.758 0.7734 -0.0578 1.3883 28764TIP3 OH242865 4.220 4.063 10.546 -0.1078 0.2802 -0.4747 28764TIP3 H142866 4.168 3.998 10.593 0.6165 0.2536 0.3017 28764TIP3 H242867 4.227 4.028 10.457 -1.0032 0.0531 -0.4672 28765TIP3 OH242868 7.695 9.770 10.565 -0.3200 0.5581 0.4763 28765TIP3 H142869 7.668 9.858 10.593 1.4570 0.1822 3.9379 28765TIP3 H242870 7.617 9.716 10.579 -0.4411 1.0160 1.6932 28766TIP3 OH242871 5.605 2.930 2.029 -0.4384 0.2460 -0.5806 28766TIP3 H142872 5.613 2.834 2.031 0.3127 0.3116 0.1544 28766TIP3 H242873 5.643 2.959 2.112 -0.2257 1.2124 -1.0049 28767TIP3 OH242874 7.880 6.796 9.549 -0.4854 -0.1407 -0.4992 28767TIP3 H142875 7.850 6.745 9.474 -1.0787 -0.6844 0.0956 28767TIP3 H242876 7.854 6.886 9.529 2.3446 0.3664 -2.5110 28768TIP3 OH242877 4.144 1.513 3.407 -0.1830 -0.2836 0.1775 28768TIP3 H142878 4.096 1.590 3.377 1.1711 -0.2679 -2.1261 28768TIP3 H242879 4.077 1.456 3.444 -1.5899 0.8203 -0.5910 28769TIP3 OH242880 5.964 7.672 12.751 0.0729 0.0316 0.4201 28769TIP3 H142881 5.995 7.735 12.816 1.7579 -1.8712 1.5714 28769TIP3 H242882 5.869 7.673 12.760 0.0516 2.0945 0.6337 28770TIP3 OH242883 6.283 2.610 3.800 -0.0753 0.4514 0.5747 28770TIP3 H142884 6.361 2.555 3.800 -0.2586 0.1886 0.9118 28770TIP3 H242885 6.275 2.641 3.710 -0.4045 -0.6914 0.1994 28771TIP3 OH242886 8.916 7.336 8.490 0.1457 0.6751 0.4843 28771TIP3 H142887 8.943 7.252 8.454 -1.2622 0.0057 0.9169 28771TIP3 H242888 8.989 7.395 8.471 0.1213 -0.0038 -2.0830 28772TIP3 OH242889 1.332 2.780 9.543 -0.5689 -0.0774 0.0524 28772TIP3 H142890 1.359 2.861 9.499 1.5524 -0.6120 0.2769 28772TIP3 H242891 1.368 2.788 9.631 -1.1165 -0.8902 0.3560 28773TIP3 OH242892 11.806 9.651 9.196 -0.2853 0.1212 0.5131 28773TIP3 H142893 11.764 9.730 9.229 0.0842 1.0302 -1.0935 28773TIP3 H242894 11.753 9.625 9.121 0.5350 -0.2124 0.0368 28774TIP3 OH242895 0.895 1.135 0.705 0.2317 0.0689 0.2355 28774TIP3 H142896 0.909 1.110 0.614 -0.1557 0.0672 0.1737 28774TIP3 H242897 0.913 1.229 0.707 -1.3606 0.4245 -0.2078 28775TIP3 OH242898 1.707 11.404 10.874 -0.3767 -0.2344 0.4121 28775TIP3 H142899 1.750 11.319 10.865 -0.2666 -0.0831 -0.7486 28775TIP3 H242900 1.725 11.432 10.963 -0.2608 -1.3477 0.7483 28776TIP3 OH242901 10.215 6.963 0.177 -0.1141 -0.1509 0.1064 28776TIP3 H142902 10.166 6.965 0.259 -1.3849 -1.4762 -0.5772 28776TIP3 H242903 10.305 6.983 0.202 -0.2939 -1.4492 1.9914 28777TIP3 OH242904 7.094 4.485 10.993 0.0698 -0.6008 -0.2099 28777TIP3 H142905 7.072 4.536 11.071 -0.9137 -0.0967 -0.7863 28777TIP3 H242906 7.182 4.452 11.008 1.0715 1.9504 -0.1541 28778TIP3 OH242907 5.710 2.577 1.131 -0.5891 -0.5153 0.0192 28778TIP3 H142908 5.618 2.554 1.115 -1.4813 2.4959 0.2664 28778TIP3 H242909 5.713 2.598 1.225 0.0312 0.5786 -0.2324 28779TIP3 OH242910 8.384 2.916 9.494 0.0422 -0.3932 0.1505 28779TIP3 H142911 8.444 2.867 9.551 -0.1508 1.7984 2.4225 28779TIP3 H242912 8.298 2.902 9.533 -0.9962 -2.8239 -2.5968 28780TIP3 OH242913 4.560 2.638 4.605 0.0264 0.5075 -0.5740 28780TIP3 H142914 4.614 2.603 4.676 -1.9074 -0.1126 0.6677 28780TIP3 H242915 4.543 2.729 4.631 -1.2070 0.0994 0.1463 28781TIP3 OH242916 6.260 5.064 2.656 -0.5500 -0.7677 -0.0215 28781TIP3 H142917 6.313 5.092 2.582 -0.9733 -0.4672 -0.2128 28781TIP3 H242918 6.226 5.146 2.693 -1.7967 -1.0113 -0.5851 28782TIP3 OH242919 6.566 4.360 1.426 0.1394 -0.1539 0.1844 28782TIP3 H142920 6.574 4.361 1.522 -0.9355 0.0652 0.2843 28782TIP3 H242921 6.477 4.330 1.410 0.6417 -1.2062 -0.7854 28783TIP3 OH242922 11.333 10.005 10.413 0.2636 -0.2997 -0.5512 28783TIP3 H142923 11.261 10.040 10.466 -1.7040 -2.1201 -1.8390 28783TIP3 H242924 11.410 10.013 10.469 -0.7199 2.5129 0.5797 28784TIP3 OH242925 0.073 9.547 8.122 -0.1181 -0.0669 -0.4942 28784TIP3 H142926 -0.002 9.564 8.179 -1.6083 -1.1862 -2.0208 28784TIP3 H242927 0.064 9.454 8.099 1.0469 0.0912 -1.6749 28785TIP3 OH242928 2.433 9.500 8.031 0.3799 0.2735 0.1607 28785TIP3 H142929 2.512 9.549 8.053 -0.6347 0.9756 2.4586 28785TIP3 H242930 2.363 9.565 8.032 -0.4999 -0.6451 -0.0816 28786TIP3 OH242931 8.982 10.378 9.926 -0.1517 0.1977 -0.8595 28786TIP3 H142932 8.912 10.436 9.953 0.0450 0.3777 -0.7327 28786TIP3 H242933 8.973 10.301 9.982 -1.2090 -0.4700 -1.8972 28787TIP3 OH242934 10.442 7.444 7.753 -0.2202 -0.1873 -0.0636 28787TIP3 H142935 10.532 7.448 7.722 -0.1285 -1.3692 0.0051 28787TIP3 H242936 10.426 7.530 7.792 0.9848 -0.0666 0.2027 28788TIP3 OH242937 6.627 3.408 9.174 -0.2302 -0.2925 -0.0796 28788TIP3 H142938 6.651 3.346 9.243 0.5629 -1.7784 -1.6322 28788TIP3 H242939 6.539 3.381 9.147 -0.6497 0.4540 0.4879 28789TIP3 OH242940 10.854 10.444 10.775 0.1345 0.2514 0.0144 28789TIP3 H142941 10.867 10.538 10.762 0.0244 0.2333 -0.2238 28789TIP3 H242942 10.864 10.431 10.869 0.3812 0.4670 0.0182 28790TIP3 OH242943 10.035 2.299 1.812 0.1070 0.1200 0.2093 28790TIP3 H142944 10.024 2.334 1.900 -0.2581 2.9196 -0.8609 28790TIP3 H242945 10.041 2.376 1.755 0.8057 -1.5701 -2.1844 28791TIP3 OH242946 2.679 2.758 11.690 0.2428 -0.0287 0.3622 28791TIP3 H142947 2.634 2.679 11.720 0.0271 0.9642 2.8236 28791TIP3 H242948 2.764 2.755 11.733 -0.4080 1.8780 1.9380 28792TIP3 OH242949 8.550 9.504 9.959 -0.3127 0.4335 -0.3161 28792TIP3 H142950 8.630 9.556 9.967 -0.3374 0.5707 -0.9201 28792TIP3 H242951 8.528 9.508 9.866 0.9281 -2.4638 -0.8619 28793TIP3 OH242952 8.038 5.939 1.469 0.4021 -0.1728 -0.6012 28793TIP3 H142953 8.131 5.955 1.449 1.2276 -2.4338 0.9717 28793TIP3 H242954 8.025 5.980 1.555 -0.2202 0.5370 -1.0213 28794TIP3 OH242955 10.492 5.837 9.455 -0.1713 -0.0154 -0.0723 28794TIP3 H142956 10.534 5.923 9.444 -1.6566 0.8917 0.9651 28794TIP3 H242957 10.548 5.792 9.519 0.6571 0.1367 -0.6690 28795TIP3 OH242958 9.238 10.600 8.600 -0.1301 0.2433 0.1663 28795TIP3 H142959 9.283 10.655 8.537 0.5904 0.2410 0.6707 28795TIP3 H242960 9.174 10.551 8.548 1.5864 -1.0075 -0.8432 28796TIP3 OH242961 4.478 2.817 2.281 -0.3779 -0.0621 0.2358 28796TIP3 H142962 4.413 2.765 2.328 0.0722 -0.1079 0.8314 28796TIP3 H242963 4.554 2.818 2.340 0.3709 -0.5175 -0.7089 28797TIP3 OH242964 4.595 4.160 0.188 -0.0139 -0.1504 -0.0466 28797TIP3 H142965 4.649 4.191 0.261 0.0847 -1.2881 0.3820 28797TIP3 H242966 4.520 4.220 0.187 0.2140 0.1606 0.6964 28798TIP3 OH242967 2.697 7.007 0.540 -0.4936 -0.5599 -0.0754 28798TIP3 H142968 2.648 6.955 0.477 -0.5857 -2.4904 1.4700 28798TIP3 H242969 2.697 6.954 0.620 2.2727 0.3248 0.6330 28799TIP3 OH242970 5.691 10.705 2.418 -0.0049 0.1290 -0.2286 28799TIP3 H142971 5.767 10.757 2.444 -1.0708 0.4023 2.6160 28799TIP3 H242972 5.729 10.625 2.380 1.6568 1.0341 -0.5819 28800TIP3 OH242973 6.754 9.469 9.625 0.2262 0.1816 0.0747 28800TIP3 H142974 6.788 9.423 9.702 -1.7692 -0.5283 0.5849 28800TIP3 H242975 6.718 9.550 9.659 1.4556 0.9981 -0.4859 28801TIP3 OH242976 11.784 0.299 11.082 0.0640 0.2402 -0.1277 28801TIP3 H142977 11.774 0.221 11.028 1.4809 -1.2484 1.6544 28801TIP3 H242978 11.710 0.296 11.142 1.0228 -0.7048 1.0463 28802TIP3 OH242979 4.868 7.635 10.758 -0.0885 0.1821 -0.5165 28802TIP3 H142980 4.943 7.607 10.810 -1.5450 -0.2401 1.4337 28802TIP3 H242981 4.876 7.586 10.676 1.1265 -0.7267 0.1148 28803TIP3 OH242982 10.437 6.911 12.214 0.4550 -0.0467 -0.0423 28803TIP3 H142983 10.527 6.911 12.181 -0.5092 1.7515 -3.0217 28803TIP3 H242984 10.428 6.995 12.259 0.2925 -0.3378 0.4865 28804TIP3 OH242985 7.734 8.674 1.028 0.1814 0.6472 -0.4768 28804TIP3 H142986 7.803 8.609 1.021 -1.8958 -1.6334 -1.3546 28804TIP3 H242987 7.655 8.628 1.000 -1.5068 3.4541 -0.7152 28805TIP3 OH242988 4.459 11.865 0.901 -0.1728 0.3749 0.3030 28805TIP3 H142989 4.409 11.786 0.883 -1.3870 1.2222 -0.0944 28805TIP3 H242990 4.422 11.899 0.983 0.3815 0.5159 0.5039 28806TIP3 OH242991 0.468 11.606 2.684 -0.0451 0.1412 -0.6182 28806TIP3 H142992 0.484 11.550 2.760 1.8342 0.2295 -0.8836 28806TIP3 H242993 0.381 11.581 2.653 -1.2881 0.8197 2.1171 28807TIP3 OH242994 10.902 0.789 11.503 0.5031 0.0226 0.3345 28807TIP3 H142995 10.852 0.825 11.430 1.5586 -0.3602 -0.6129 28807TIP3 H242996 10.978 0.847 11.511 -0.5566 1.2454 2.4615 28808TIP3 OH242997 11.194 2.308 8.517 0.0230 0.4682 -0.0846 28808TIP3 H142998 11.112 2.339 8.480 -0.7462 -1.7889 -0.4703 28808TIP3 H242999 11.262 2.339 8.456 -0.7963 0.4163 -1.0489 28809TIP3 OH243000 1.901 4.585 2.894 -0.4393 0.0666 -0.6239 28809TIP3 H143001 1.980 4.638 2.896 -0.2833 -0.1728 1.1866 28809TIP3 H243002 1.863 4.595 2.982 -2.5036 0.2969 -1.4786 28810TIP3 OH243003 3.205 5.983 10.412 0.0569 -0.0967 0.1103 28810TIP3 H143004 3.215 5.982 10.508 -1.1390 -2.0186 0.2763 28810TIP3 H243005 3.114 6.011 10.399 0.7150 1.8735 -0.5909 28811TIP3 OH243006 0.342 0.131 0.010 -0.2299 0.0908 -0.1566 28811TIP3 H143007 0.380 0.063 -0.045 -0.5137 0.6351 -1.0471 28811TIP3 H243008 0.408 0.149 0.077 -0.0151 -0.8080 -0.1188 28812TIP3 OH243009 10.857 4.539 11.971 -0.3666 -0.1186 0.1553 28812TIP3 H143010 10.854 4.538 12.067 2.7717 -1.4894 0.3515 28812TIP3 H243011 10.857 4.631 11.948 -0.4944 0.2461 1.5102 28813TIP3 OH243012 3.533 8.311 2.755 -0.1069 0.1366 -0.9405 28813TIP3 H143013 3.554 8.318 2.662 -1.2444 0.0693 -1.2214 28813TIP3 H243014 3.617 8.296 2.798 0.4196 0.0642 -1.9652 28814TIP3 OH243015 0.881 7.057 10.765 0.2611 0.1077 0.1285 28814TIP3 H143016 0.977 7.058 10.762 0.3154 -2.1194 -0.6212 28814TIP3 H243017 0.855 7.024 10.679 -1.2946 2.1531 -0.2830 28815TIP3 OH243018 4.646 8.851 4.154 0.0578 -0.5932 0.2472 28815TIP3 H143019 4.698 8.929 4.175 0.3826 -0.6325 -0.3952 28815TIP3 H243020 4.698 8.804 4.089 -1.3966 0.0683 -1.4698 28816TIP3 OH243021 0.199 11.246 3.763 -0.0693 -0.1836 -0.1796 28816TIP3 H143022 0.128 11.282 3.816 -1.5408 -0.5915 -1.7904 28816TIP3 H243023 0.250 11.323 3.736 0.6450 0.0467 1.6235 28817TIP3 OH243024 5.465 4.636 9.945 0.0989 0.0361 0.3822 28817TIP3 H143025 5.483 4.557 9.996 0.4632 0.0414 0.2638 28817TIP3 H243026 5.477 4.708 10.008 -0.4052 -0.0095 0.5344 28818TIP3 OH243027 0.544 4.345 11.239 -0.1743 0.2909 0.3699 28818TIP3 H143028 0.551 4.250 11.237 2.5982 0.3903 1.1742 28818TIP3 H243029 0.484 4.363 11.311 -0.5847 -0.8190 0.3255 28819TIP3 OH243030 2.673 9.857 11.944 0.0907 0.4186 -0.4675 28819TIP3 H143031 2.679 9.797 11.869 0.0868 0.0253 -0.1539 28819TIP3 H243032 2.579 9.862 11.962 0.1934 -0.8556 0.5989 28820TIP3 OH243033 2.906 3.420 2.218 0.1925 0.1522 -0.4793 28820TIP3 H143034 2.855 3.350 2.178 1.1697 -0.0511 -1.4000 28820TIP3 H243035 2.934 3.384 2.302 -0.2916 -0.1220 -0.4326 28821TIP3 OH243036 5.629 4.574 11.650 0.1250 0.1099 0.6243 28821TIP3 H143037 5.679 4.572 11.732 1.2370 0.6980 -0.0083 28821TIP3 H243038 5.608 4.483 11.632 -0.3298 -0.0063 1.6750 28822TIP3 OH243039 4.204 4.810 9.069 -0.3847 0.0792 0.2440 28822TIP3 H143040 4.259 4.735 9.095 -0.2558 0.5745 1.4591 28822TIP3 H243041 4.199 4.864 9.148 -3.7565 -0.6177 0.6375 28823TIP3 OH243042 7.821 7.130 10.966 -0.3898 -0.2464 -0.5225 28823TIP3 H143043 7.911 7.100 10.953 -0.4370 0.3138 -2.4126 28823TIP3 H243044 7.788 7.075 11.037 1.5509 -0.1877 0.4919 28824TIP3 OH243045 7.197 11.753 12.359 0.0422 -0.4421 0.3661 28824TIP3 H143046 7.134 11.788 12.296 0.1435 -1.9034 -0.5695 28824TIP3 H243047 7.167 11.788 12.443 -2.3049 -1.4035 0.0173 28825TIP3 OH243048 4.263 3.335 2.590 0.3382 -0.3070 0.0722 28825TIP3 H143049 4.221 3.280 2.523 -1.1648 0.1398 0.5918 28825TIP3 H243050 4.329 3.385 2.542 -1.1380 0.4930 -1.2540 28826TIP3 OH243051 10.101 0.958 12.764 -0.4235 -0.0929 -0.3343 28826TIP3 H143052 10.191 0.985 12.779 -0.6885 1.2658 -1.0384 28826TIP3 H243053 10.053 0.991 12.840 -0.5696 0.5053 -0.6817 28827TIP3 OH243054 7.065 6.598 2.026 0.1644 0.0315 0.3656 28827TIP3 H143055 7.025 6.683 2.042 0.1841 0.3722 -1.2123 28827TIP3 H243056 7.089 6.600 1.933 0.2788 -1.6485 0.3268 28828TIP3 OH243057 8.700 10.979 10.278 0.0290 0.2421 -0.0519 28828TIP3 H143058 8.706 10.939 10.192 -2.0555 0.1843 -0.2027 28828TIP3 H243059 8.619 10.945 10.316 -0.2524 1.9610 1.0311 28829TIP3 OH243060 0.431 4.094 12.543 0.6637 -0.2963 -0.3313 28829TIP3 H143061 0.404 4.180 12.511 -0.9676 -0.1264 1.2959 28829TIP3 H243062 0.483 4.057 12.472 -2.2063 0.2484 -2.9273 28830TIP3 OH243063 7.782 2.341 11.648 -0.2095 -0.2287 -0.1353 28830TIP3 H143064 7.699 2.380 11.677 -1.5541 -1.5643 -1.9180 28830TIP3 H243065 7.846 2.371 11.712 -1.9436 1.3603 0.9795 28831TIP3 OH243066 1.189 9.050 9.729 -0.4605 -0.5135 0.3574 28831TIP3 H143067 1.187 8.955 9.733 2.0880 -0.7372 -1.2150 28831TIP3 H243068 1.276 9.074 9.761 -1.0266 1.2929 0.6934 28832TIP3 OH243069 10.409 2.017 12.932 -0.9095 -0.0390 -0.0338 28832TIP3 H143070 10.358 1.962 12.872 -0.5388 -0.7258 0.2712 28832TIP3 H243071 10.483 1.962 12.958 -0.6544 0.5266 0.4582 28833TIP3 OH243072 0.092 8.419 8.993 -0.3229 0.4345 -0.3146 28833TIP3 H143073 0.099 8.335 9.038 0.8364 0.1679 -0.9470 28833TIP3 H243074 0.120 8.483 9.058 -0.5122 0.2602 -0.0572 28834TIP3 OH243075 5.187 5.528 3.814 -0.2106 -0.2942 -0.0673 28834TIP3 H143076 5.118 5.466 3.837 -0.2125 0.3511 1.8559 28834TIP3 H243077 5.246 5.529 3.889 0.2061 1.4471 -0.3532 28835TIP3 OH243078 10.783 3.334 0.578 -0.3407 -0.1714 -0.3761 28835TIP3 H143079 10.847 3.264 0.592 -1.2930 -0.9712 0.1230 28835TIP3 H243080 10.804 3.398 0.646 -0.9593 -1.1078 0.7305 28836TIP3 OH243081 11.183 7.953 12.909 0.5694 0.3143 0.2022 28836TIP3 H143082 11.152 7.871 12.948 0.4311 0.5663 0.6378 28836TIP3 H243083 11.270 7.965 12.946 0.8805 0.0043 -0.4172 28837TIP3 OH243084 5.763 4.203 0.412 0.7975 0.1241 0.2145 28837TIP3 H143085 5.724 4.209 0.499 0.5683 -0.3778 0.1500 28837TIP3 H243086 5.690 4.212 0.351 0.8936 0.0270 0.0814 28838TIP3 OH243087 7.463 8.606 0.128 0.2042 0.0073 0.2040 28838TIP3 H143088 7.537 8.545 0.137 0.4902 0.3610 0.2977 28838TIP3 H243089 7.496 8.688 0.164 -0.7536 -0.2275 1.7290 28839TIP3 OH243090 8.227 2.789 3.953 0.1846 0.0558 0.4413 28839TIP3 H143091 8.158 2.854 3.959 0.8710 0.6766 2.5466 28839TIP3 H243092 8.195 2.715 4.004 -0.6745 -1.4342 -2.0952 28840TIP3 OH243093 9.890 2.004 2.268 -0.6680 -0.2815 -0.4248 28840TIP3 H143094 9.799 1.977 2.284 -0.8779 0.6219 -0.0215 28840TIP3 H243095 9.892 2.097 2.291 0.6911 -0.5968 0.8797 28841TIP3 OH243096 10.487 2.636 9.927 -0.4714 0.4302 0.2590 28841TIP3 H143097 10.466 2.701 9.995 0.3290 -0.8953 1.8319 28841TIP3 H243098 10.582 2.641 9.917 -0.1685 -1.5034 1.5526 28842TIP3 OH243099 2.288 10.777 11.314 0.2275 -0.0382 -0.1606 28842TIP3 H143100 2.253 10.785 11.226 -1.1168 -0.2359 0.3306 28842TIP3 H243101 2.355 10.708 11.307 -0.1811 -0.3691 -0.9367 28843TIP3 OH243102 8.556 4.575 1.473 -0.3391 -0.0134 -0.5927 28843TIP3 H143103 8.500 4.641 1.433 -0.1707 0.3191 -0.2876 28843TIP3 H243104 8.645 4.600 1.447 0.1286 2.0660 2.4861 28844TIP3 OH243105 5.249 6.520 4.186 0.4686 0.6787 0.0698 28844TIP3 H143106 5.261 6.453 4.252 -1.5093 -0.7176 -0.8970 28844TIP3 H243107 5.315 6.587 4.207 1.0934 -0.5557 2.3020 28845TIP3 OH243108 9.075 7.436 1.695 -0.2339 -0.1349 0.4329 28845TIP3 H143109 9.113 7.353 1.724 -0.7886 0.6181 3.6431 28845TIP3 H243110 9.081 7.493 1.772 -1.1437 2.3693 -1.2474 28846TIP3 OH243111 6.630 11.795 11.185 -0.2228 0.4921 0.2888 28846TIP3 H143112 6.561 11.860 11.178 -1.1277 -0.6123 -2.2114 28846TIP3 H243113 6.647 11.788 11.279 -1.8002 2.5168 0.7953 28847TIP3 OH243114 1.909 5.621 9.988 -0.2655 -0.2613 0.0622 28847TIP3 H143115 1.988 5.671 10.010 -1.9856 2.3552 0.6935 28847TIP3 H243116 1.908 5.619 9.893 0.3922 0.0059 0.0428 28848TIP3 OH243117 9.671 1.106 4.090 0.6607 0.7325 -0.3675 28848TIP3 H143118 9.615 1.029 4.096 0.9712 0.6093 1.7826 28848TIP3 H243119 9.759 1.071 4.081 0.9381 0.7189 1.7647 28849TIP3 OH243120 8.381 11.343 11.468 -0.3698 -0.0573 -0.5142 28849TIP3 H143121 8.443 11.336 11.394 0.1102 -1.3279 -0.0035 28849TIP3 H243122 8.428 11.397 11.532 0.3802 -1.2911 0.0100 28850TIP3 OH243123 6.510 3.491 4.379 1.2998 0.2655 0.2677 28850TIP3 H143124 6.496 3.545 4.457 0.6655 0.5047 -0.0022 28850TIP3 H243125 6.532 3.404 4.414 0.6004 0.2563 0.7319 28851TIP3 OH243126 0.732 5.860 10.964 0.0818 0.0228 0.2294 28851TIP3 H143127 0.662 5.865 10.899 -0.9688 2.3934 1.4436 28851TIP3 H243128 0.812 5.868 10.913 -0.6978 1.3687 -0.8589 28852TIP3 OH243129 3.478 0.932 9.169 -1.0437 0.3273 -0.1614 28852TIP3 H143130 3.458 0.898 9.256 -0.0311 1.0444 0.3735 28852TIP3 H243131 3.405 0.990 9.148 -1.0447 0.5422 0.4286 28853TIP3 OH243132 4.682 2.521 0.088 0.3608 0.4224 0.0738 28853TIP3 H143133 4.754 2.461 0.109 -0.7610 -0.3057 2.0579 28853TIP3 H243134 4.662 2.566 0.170 -1.7365 0.2676 -0.2925 28854TIP3 OH243135 10.309 4.450 3.632 0.0144 0.2445 -0.5616 28854TIP3 H143136 10.399 4.471 3.606 0.3943 -0.2202 0.3197 28854TIP3 H243137 10.254 4.504 3.575 0.8598 0.8364 -0.8390 28855TIP3 OH243138 3.216 2.814 10.171 0.1547 -0.0795 -0.3029 28855TIP3 H143139 3.194 2.900 10.134 -0.8969 -0.0491 0.3712 28855TIP3 H243140 3.282 2.833 10.238 -1.1359 0.3996 0.8667 28856TIP3 OH243141 10.760 5.434 4.230 0.4965 0.3792 0.2578 28856TIP3 H143142 10.854 5.447 4.238 1.0061 -1.2922 -1.9707 28856TIP3 H243143 10.747 5.341 4.250 -0.6155 0.4747 0.0641 28857TIP3 OH243144 5.230 9.792 0.464 -0.1985 0.4950 0.0202 28857TIP3 H143145 5.267 9.781 0.552 -0.6343 -1.7649 -0.0439 28857TIP3 H243146 5.296 9.755 0.406 0.0801 1.9688 -0.6545 28858TIP3 OH243147 3.283 11.532 3.110 0.0290 -0.0764 -0.4392 28858TIP3 H143148 3.323 11.608 3.069 0.4819 0.5502 1.0948 28858TIP3 H243149 3.232 11.491 3.040 0.3764 1.2065 -1.4831 28859TIP3 OH243150 10.211 8.397 12.691 -0.3017 -0.5137 0.4303 28859TIP3 H143151 10.201 8.313 12.736 0.5584 -0.9352 -0.1174 28859TIP3 H243152 10.285 8.439 12.735 -0.0440 -0.5261 0.0177 28860TIP3 OH243153 8.196 6.858 12.312 -0.1284 0.2080 0.4114 28860TIP3 H143154 8.125 6.799 12.290 -0.4184 0.9615 -0.7972 28860TIP3 H243155 8.242 6.816 12.385 -1.4197 -0.5883 0.7829 28861TIP3 OH243156 6.888 8.533 11.757 -0.2943 -0.5510 -0.1313 28861TIP3 H143157 6.807 8.511 11.802 0.6047 -1.9008 0.8819 28861TIP3 H243158 6.870 8.514 11.665 -1.7166 0.9977 -0.2424 28862TIP3 OH243159 10.136 7.935 12.229 -0.1064 0.2314 -0.0312 28862TIP3 H143160 10.050 7.893 12.220 -0.8356 1.8255 -0.9320 28862TIP3 H243161 10.194 7.883 12.173 -0.3808 -1.0681 0.8530 28863TIP3 OH243162 10.917 0.523 0.933 0.2062 0.0508 0.0955 28863TIP3 H143163 10.882 0.516 1.022 0.5961 -1.4289 0.1627 28863TIP3 H243164 10.865 0.592 0.891 -1.4761 -0.7542 0.7956 28864TIP3 OH243165 8.263 5.649 0.220 -0.7113 -0.1978 -0.1144 28864TIP3 H143166 8.351 5.673 0.191 -0.8370 -1.5100 -1.7418 28864TIP3 H243167 8.247 5.704 0.297 2.5428 -1.8363 1.9264 28865TIP3 OH243168 7.607 5.582 11.640 -0.0696 0.5236 -0.4848 28865TIP3 H143169 7.664 5.509 11.613 0.6772 0.7519 0.4168 28865TIP3 H243170 7.623 5.591 11.734 -0.7781 1.3176 -0.4328 28866TIP3 OH243171 2.265 4.883 3.048 -0.4062 0.5957 -0.3900 28866TIP3 H143172 2.303 4.796 3.045 -1.1575 0.2770 -1.7525 28866TIP3 H243173 2.321 4.936 2.991 -0.1919 0.9063 0.1036 28867TIP3 OH243174 8.003 7.713 11.756 0.2572 0.5527 -0.1656 28867TIP3 H143175 7.958 7.798 11.764 -0.6436 0.1866 -1.0899 28867TIP3 H243176 7.989 7.671 11.840 -1.8838 0.1296 -0.6642 28868TIP3 OH243177 11.274 2.397 11.324 -0.5031 0.4858 -0.3327 28868TIP3 H143178 11.187 2.361 11.340 0.3719 -1.1336 1.0439 28868TIP3 H243179 11.282 2.470 11.386 -0.5539 0.0546 0.1864 28869TIP3 OH243180 8.731 4.867 8.878 0.3529 0.4374 0.0220 28869TIP3 H143181 8.642 4.894 8.853 1.1689 1.3417 -2.2226 28869TIP3 H243182 8.786 4.940 8.851 1.7662 0.1345 1.8906 28870TIP3 OH243183 5.428 6.519 10.119 0.0529 -0.2634 -0.4458 28870TIP3 H143184 5.360 6.524 10.186 0.2959 -0.4555 -0.1816 28870TIP3 H243185 5.439 6.425 10.104 1.0081 -0.2722 0.2774 28871TIP3 OH243186 2.142 9.416 1.445 -0.0742 0.2404 -0.3549 28871TIP3 H143187 2.192 9.334 1.440 1.2033 0.9627 0.2401 28871TIP3 H243188 2.186 9.467 1.512 -3.1088 -0.0723 2.1238 28872TIP3 OH243189 7.419 9.328 2.523 0.4151 -0.3849 -0.1820 28872TIP3 H143190 7.390 9.389 2.456 2.0699 -1.2296 -1.7635 28872TIP3 H243191 7.408 9.375 2.606 3.0113 2.6836 -1.4115 28873TIP3 OH243192 6.029 9.791 12.025 -0.1974 0.7374 0.5211 28873TIP3 H143193 6.074 9.752 12.100 -1.1768 0.2198 0.8505 28873TIP3 H243194 5.981 9.719 11.986 -0.9708 1.3318 0.3453 28874TIP3 OH243195 7.133 3.482 11.179 0.2623 0.0930 0.0391 28874TIP3 H143196 7.140 3.507 11.271 -0.8142 -2.1196 0.7967 28874TIP3 H243197 7.082 3.401 11.180 0.8922 -0.4155 -2.4559 28875TIP3 OH243198 1.423 8.372 8.880 0.3237 0.1523 0.0144 28875TIP3 H143199 1.426 8.466 8.860 2.7693 0.1733 0.1966 28875TIP3 H243200 1.470 8.364 8.963 -1.3298 -1.0735 0.8966 28876TIP3 OH243201 4.819 6.112 3.679 0.1655 -0.0060 -0.0846 28876TIP3 H143202 4.908 6.090 3.651 0.6833 2.3961 -0.5106 28876TIP3 H243203 4.794 6.040 3.736 2.6793 -0.3909 0.6518 28877TIP3 OH243204 7.461 9.105 4.139 -0.0808 0.0347 0.1386 28877TIP3 H143205 7.504 9.180 4.099 -0.5418 -0.2054 -0.8275 28877TIP3 H243206 7.414 9.062 4.067 -1.2480 -0.1821 0.9898 28878TIP3 OH243207 0.967 1.989 4.000 0.0533 -0.4852 -0.1372 28878TIP3 H143208 0.897 2.018 4.058 0.7704 0.1423 0.4300 28878TIP3 H243209 1.042 2.043 4.024 0.8663 -1.4610 -0.4119 28879TIP3 OH243210 1.384 6.203 1.716 0.2013 -0.2832 0.1219 28879TIP3 H143211 1.456 6.242 1.666 -1.3104 3.8020 0.7688 28879TIP3 H243212 1.383 6.252 1.798 -1.8198 -1.9531 1.1851 28880TIP3 OH243213 4.663 2.232 0.289 -0.5274 0.9622 -0.0473 28880TIP3 H143214 4.727 2.300 0.271 0.5794 0.2042 0.8287 28880TIP3 H243215 4.714 2.151 0.288 -0.4389 0.6645 5.0804 28881TIP3 OH243216 10.853 7.519 12.880 -0.5145 0.0159 0.1500 28881TIP3 H143217 10.874 7.445 12.936 0.4727 0.9687 1.0935 28881TIP3 H243218 10.801 7.578 12.935 1.0079 1.2641 0.3450 28882TIP3 OH243219 10.986 2.720 0.616 -0.2633 -0.4737 0.0806 28882TIP3 H143220 11.002 2.803 0.661 -2.8202 0.7175 -1.0355 28882TIP3 H243221 11.034 2.728 0.533 0.1368 -0.4579 0.3113 28883TIP3 OH243222 5.041 9.334 12.313 -0.8259 -0.0448 0.2368 28883TIP3 H143223 5.042 9.387 12.392 -0.4190 0.4323 -0.0813 28883TIP3 H243224 5.034 9.397 12.242 0.1904 -0.3737 -0.1736 28884TIP3 OH243225 0.627 4.272 11.643 -0.1612 -0.3360 0.7615 28884TIP3 H143226 0.674 4.340 11.690 2.4328 -0.7031 -1.0826 28884TIP3 H243227 0.685 4.196 11.647 -0.0441 -0.5445 -2.4142 28885TIP3 OH243228 10.701 11.710 2.848 -0.1223 -0.5250 -0.7424 28885TIP3 H143229 10.693 11.697 2.943 1.5349 -0.3076 -0.5410 28885TIP3 H243230 10.732 11.800 2.838 -1.6322 -0.0626 -1.5936 28886TIP3 OH243231 11.848 6.501 0.450 -0.2327 -0.4813 -0.0061 28886TIP3 H143232 11.883 6.434 0.509 -0.1085 0.3555 0.9013 28886TIP3 H243233 11.768 6.531 0.493 -0.1312 0.1606 -0.2532 28887TIP3 OH243234 0.269 0.428 11.426 0.3951 0.4418 -0.0412 28887TIP3 H143235 0.359 0.395 11.420 0.9970 2.0635 -0.2727 28887TIP3 H243236 0.246 0.452 11.336 0.4184 1.7524 0.2915 28888TIP3 OH243237 4.985 0.794 1.290 -0.4341 0.0350 0.5525 28888TIP3 H143238 5.016 0.733 1.224 0.8589 0.5650 0.6280 28888TIP3 H243239 5.043 0.780 1.365 -0.4209 1.0034 0.7393 28889TIP3 OH243240 7.090 0.457 10.271 0.3773 -0.4507 0.0987 28889TIP3 H143241 7.019 0.406 10.308 -0.1505 0.3344 0.1981 28889TIP3 H243242 7.168 0.404 10.284 -0.1371 -1.1639 0.3073 28890TIP3 OH243243 1.157 3.424 4.736 -0.0339 0.0952 -0.0002 28890TIP3 H143244 1.232 3.391 4.785 -0.9887 -2.8406 -0.2698 28890TIP3 H243245 1.081 3.400 4.790 -0.9930 -1.4545 -1.8859 28891TIP3 OH243246 5.133 2.050 3.611 0.7922 -0.5088 -0.4588 28891TIP3 H143247 5.211 2.050 3.556 -0.4292 0.2082 -2.2757 28891TIP3 H243248 5.130 2.139 3.648 1.1419 -0.7256 0.1112 28892TIP3 OH243249 4.396 8.163 0.594 0.0242 -0.1182 0.3210 28892TIP3 H143250 4.482 8.132 0.565 -0.6502 -1.1059 -0.7143 28892TIP3 H243251 4.378 8.239 0.538 -0.1316 -0.4218 -0.0456 28893TIP3 OH243252 7.332 6.696 1.492 0.3202 0.2546 -0.2480 28893TIP3 H143253 7.356 6.723 1.404 0.1800 -1.3616 -0.8138 28893TIP3 H243254 7.408 6.717 1.546 0.0173 2.2183 -0.5147 28894TIP3 OH243255 2.685 1.779 10.106 -0.3422 -0.1291 0.0489 28894TIP3 H143256 2.663 1.697 10.150 -0.6217 -0.1480 -0.1218 28894TIP3 H243257 2.603 1.807 10.065 -0.6349 1.0189 1.3576 28895TIP3 OH243258 11.697 4.381 11.590 0.6702 -0.3815 0.0186 28895TIP3 H143259 11.737 4.329 11.520 -1.1317 0.2646 -1.5558 28895TIP3 H243260 11.615 4.335 11.610 0.8790 -0.2286 1.3380 28896TIP3 OH243261 0.117 7.287 0.004 0.1573 -0.1975 -0.5653 28896TIP3 H143262 0.208 7.313 0.021 -0.2746 -0.1268 2.1292 28896TIP3 H243263 0.070 7.313 0.083 -2.7247 1.8603 -2.7381 28897TIP3 OH243264 10.043 8.180 8.751 -0.2381 0.6092 -0.2733 28897TIP3 H143265 9.954 8.209 8.774 -0.5620 -0.0363 -0.6704 28897TIP3 H243266 10.072 8.240 8.683 -0.2552 1.0001 0.0606 28898TIP3 OH243267 4.492 0.627 11.171 0.3877 0.0990 0.6027 28898TIP3 H143268 4.550 0.629 11.095 -1.1295 0.6239 -0.5819 28898TIP3 H243269 4.550 0.612 11.245 2.4983 3.5557 -0.1109 28899TIP3 OH243270 9.019 2.058 10.553 0.2293 -0.3445 0.2092 28899TIP3 H143271 9.024 2.128 10.618 1.3482 -2.2455 2.2985 28899TIP3 H243272 9.091 2.077 10.493 -1.1822 1.7644 -0.9437 28900TIP3 OH243273 7.684 2.057 3.591 0.9598 0.1551 0.0593 28900TIP3 H143274 7.671 2.013 3.506 -1.3129 0.1981 0.3294 28900TIP3 H243275 7.754 2.007 3.633 -0.5955 -2.4363 -0.2063 28901TIP3 OH243276 10.363 3.611 2.796 0.4608 0.6308 0.0057 28901TIP3 H143277 10.352 3.536 2.737 0.2465 2.4781 -2.4584 28901TIP3 H243278 10.326 3.581 2.879 3.4494 -3.1571 0.2667 28902TIP3 OH243279 4.173 0.657 2.816 -0.4151 0.3791 0.1424 28902TIP3 H143280 4.200 0.568 2.797 -1.9038 -0.0040 -0.2923 28902TIP3 H243281 4.136 0.653 2.905 1.3255 1.0023 0.9438 28903TIP3 OH243282 3.045 0.928 1.835 0.0741 -0.1746 -0.0163 28903TIP3 H143283 3.055 1.011 1.881 -1.7999 0.6561 -0.9985 28903TIP3 H243284 3.080 0.945 1.748 0.1336 -0.5772 -0.0714 28904TIP3 OH243285 10.399 1.165 1.062 0.3264 0.5092 0.8970 28904TIP3 H143286 10.332 1.209 1.114 -0.7613 1.4125 -1.1237 28904TIP3 H243287 10.365 1.075 1.052 1.6679 -0.3787 3.5270 28905TIP3 OH243288 9.141 2.140 12.831 -0.7305 -0.5185 0.3619 28905TIP3 H143289 9.097 2.151 12.915 -1.2381 -0.4034 0.0850 28905TIP3 H243290 9.151 2.229 12.797 0.9457 -0.4144 1.0298 28906TIP3 OH243291 0.930 6.488 3.179 0.5576 -0.8372 -0.0200 28906TIP3 H143292 0.880 6.506 3.258 1.3348 1.2035 0.0652 28906TIP3 H243293 0.887 6.539 3.111 2.3884 0.9475 0.0496 28907TIP3 OH243294 1.974 0.419 2.726 -0.4806 -0.6411 0.3928 28907TIP3 H143295 1.927 0.500 2.745 -0.8825 -1.0893 1.3791 28907TIP3 H243296 2.055 0.448 2.685 -0.9608 0.2182 0.0113 28908TIP3 OH243297 2.226 3.301 10.066 0.6273 -0.2427 -0.3239 28908TIP3 H143298 2.214 3.266 9.978 -0.6351 -0.1654 -0.2039 28908TIP3 H243299 2.142 3.341 10.088 1.1362 0.3517 0.6547 28909TIP3 OH243300 10.706 0.411 10.728 -0.0928 -0.5974 0.2702 28909TIP3 H143301 10.704 0.326 10.683 1.3306 -0.0800 -0.8573 28909TIP3 H243302 10.690 0.475 10.658 0.0026 0.1263 0.8946 28910TIP3 OH243303 11.353 0.695 9.321 0.8090 0.0802 0.2028 28910TIP3 H143304 11.393 0.740 9.396 0.7050 1.6430 -0.6424 28910TIP3 H243305 11.397 0.731 9.245 -0.8078 0.3573 -0.6394 28911TIP3 OH243306 9.044 6.150 1.465 -0.4185 0.2376 -0.1544 28911TIP3 H143307 8.983 6.220 1.443 -1.3708 -0.5737 -0.1451 28911TIP3 H243308 9.046 6.094 1.388 0.2933 0.2364 -0.1418 28912TIP3 OH243309 6.255 5.962 1.202 -0.7619 -0.3025 -0.0153 28912TIP3 H143310 6.326 6.011 1.160 -0.5301 -1.3891 -0.9408 28912TIP3 H243311 6.203 6.029 1.246 -0.5437 0.8141 -1.3659 28913TIP3 OH243312 3.626 4.874 9.528 -0.2560 0.0986 -0.3511 28913TIP3 H143313 3.600 4.907 9.614 -0.2144 -1.4316 0.2717 28913TIP3 H243314 3.718 4.901 9.519 -0.6903 1.5663 -0.5926 28914TIP3 OH243315 7.239 5.178 4.532 -0.3086 0.3588 0.0443 28914TIP3 H143316 7.306 5.134 4.585 0.0194 -0.1507 -0.7775 28914TIP3 H243317 7.173 5.111 4.517 -0.4044 0.5013 -0.1727 28915TIP3 OH243318 8.081 9.507 10.340 -0.1462 0.7776 -0.7006 28915TIP3 H143319 8.108 9.417 10.357 0.3950 0.2743 -3.7043 28915TIP3 H243320 7.988 9.502 10.321 -0.4165 1.1044 0.4335 28916TIP3 OH243321 4.096 4.066 11.722 -0.1019 0.6375 -0.1703 28916TIP3 H143322 4.003 4.069 11.741 -0.1873 1.0099 -0.6326 28916TIP3 H243323 4.119 3.973 11.725 -0.3215 0.6098 0.7275 28917TIP3 OH243324 6.294 5.163 12.744 0.1473 -0.0513 0.4904 28917TIP3 H143325 6.328 5.115 12.819 2.3695 -0.3697 -0.6170 28917TIP3 H243326 6.368 5.215 12.713 -0.8527 0.5025 -1.1239 28918TIP3 OH243327 1.502 9.430 3.228 0.0089 -0.0930 0.2050 28918TIP3 H143328 1.500 9.516 3.270 -0.4424 0.9652 -1.8882 28918TIP3 H243329 1.420 9.389 3.255 -0.1604 0.4655 0.5601 28919TIP3 OH243330 3.496 7.550 1.932 -0.6053 0.3887 -0.2456 28919TIP3 H143331 3.457 7.590 2.010 0.3867 -0.8496 0.9230 28919TIP3 H243332 3.420 7.526 1.878 -1.3182 1.0963 0.3975 28920TIP3 OH243333 0.199 9.051 4.053 -0.0395 -0.0921 -0.0708 28920TIP3 H143334 0.120 9.078 4.008 -0.2525 0.6464 0.7117 28920TIP3 H243335 0.265 9.042 3.984 -0.5367 0.2977 -0.5996 28921TIP3 OH243336 4.488 6.359 3.279 0.0794 -0.2082 -0.5798 28921TIP3 H143337 4.401 6.388 3.309 -0.9073 -1.8112 -1.7871 28921TIP3 H243338 4.540 6.356 3.359 -1.5173 -1.0304 0.4851 28922TIP3 OH243339 5.454 5.588 0.937 0.1830 0.4165 0.1126 28922TIP3 H143340 5.544 5.584 0.904 0.8565 -0.0369 1.9045 28922TIP3 H243341 5.422 5.498 0.929 -0.3554 0.6994 -1.1058 28923TIP3 OH243342 11.773 7.324 9.187 0.3714 -0.5565 0.6347 28923TIP3 H143343 11.777 7.400 9.129 -1.3928 -1.2114 -0.4155 28923TIP3 H243344 11.691 7.335 9.236 0.5283 -1.3466 1.0969 28924TIP3 OH243345 9.519 5.331 3.220 -0.1025 0.6093 0.0327 28924TIP3 H143346 9.529 5.415 3.176 2.4554 -0.0927 -0.9176 28924TIP3 H243347 9.452 5.285 3.171 -0.3838 1.4836 -0.4185 28925TIP3 OH243348 5.599 4.034 4.538 -0.0026 0.0636 -0.0032 28925TIP3 H143349 5.652 3.955 4.548 -0.2200 -0.1128 -0.2340 28925TIP3 H243350 5.615 4.084 4.618 0.4043 -0.0502 -0.0094 28926TIP3 OH243351 0.321 3.596 9.521 0.0947 0.4982 0.0721 28926TIP3 H143352 0.395 3.636 9.568 -0.1618 1.1443 -0.0766 28926TIP3 H243353 0.249 3.656 9.534 -1.0062 -1.0773 1.9282 28927TIP3 OH243354 2.336 3.577 0.170 0.8832 -0.1580 -0.1467 28927TIP3 H143355 2.411 3.587 0.112 1.1899 -1.3693 -0.0032 28927TIP3 H243356 2.336 3.484 0.193 -0.0691 0.0174 0.6603 28928TIP3 OH243357 1.984 7.864 2.990 0.8382 0.1499 0.0586 28928TIP3 H143358 1.977 7.823 2.904 0.4850 0.7800 -0.2261 28928TIP3 H243359 2.077 7.884 2.999 0.7931 0.6200 -0.4447 28929TIP3 OH243360 7.726 7.558 9.003 -0.0888 -0.1122 0.0955 28929TIP3 H143361 7.690 7.633 9.050 1.8216 -0.6215 2.5859 28929TIP3 H243362 7.752 7.593 8.918 -1.1348 1.5214 0.4004 28930TIP3 OH243363 3.834 7.976 1.234 0.0910 -0.1887 0.3069 28930TIP3 H143364 3.925 7.952 1.255 0.1253 -0.5903 -0.2825 28930TIP3 H243365 3.781 7.916 1.288 0.1737 -0.0941 0.4952 28931TIP3 OH243366 3.338 4.277 0.467 0.1875 -0.2616 0.0808 28931TIP3 H143367 3.410 4.336 0.486 0.9598 -1.0840 -0.1773 28931TIP3 H243368 3.327 4.226 0.547 -0.2650 0.0198 0.1980 28932TIP3 OH243369 5.366 11.865 9.294 0.0621 -0.0316 0.3748 28932TIP3 H143370 5.291 11.922 9.279 -0.1240 -0.3467 0.0825 28932TIP3 H243371 5.396 11.842 9.206 -0.5458 -1.2715 0.4748 28933TIP3 OH243372 7.150 7.477 2.219 0.0832 -0.0844 0.1831 28933TIP3 H143373 7.079 7.467 2.156 1.1285 0.0652 -1.0415 28933TIP3 H243374 7.121 7.427 2.295 -1.3468 0.0026 -0.2698 28934TIP3 OH243375 5.455 0.384 10.629 0.0533 -0.5626 0.2169 28934TIP3 H143376 5.534 0.377 10.576 -0.0985 -2.9673 0.1696 28934TIP3 H243377 5.384 0.363 10.569 -0.6327 1.3042 0.3232 28935TIP3 OH243378 6.327 8.596 3.693 0.5121 -0.0349 0.1378 28935TIP3 H143379 6.378 8.670 3.659 0.4577 0.7969 1.7772 28935TIP3 H243380 6.236 8.627 3.691 -0.0272 -1.4650 -2.6691 28936TIP3 OH243381 1.764 5.050 0.587 0.3542 0.4819 -0.3233 28936TIP3 H143382 1.793 5.001 0.510 -1.8839 -1.2504 -0.1728 28936TIP3 H243383 1.677 5.083 0.564 0.5890 1.8715 0.6673 28937TIP3 OH243384 11.606 10.780 10.016 -0.0100 -0.4971 0.4833 28937TIP3 H143385 11.698 10.755 10.010 0.1497 -0.1146 1.2090 28937TIP3 H243386 11.573 10.735 10.093 0.2389 1.2980 1.7047 28938TIP3 OH243387 0.959 7.093 1.268 1.2823 -0.3632 -0.1873 28938TIP3 H143388 0.932 7.183 1.289 -0.4850 -0.7655 -0.5854 28938TIP3 H243389 1.043 7.083 1.313 1.3151 1.3380 0.2243 28939TIP3 OH243390 0.619 2.685 3.615 -0.3766 -0.1885 0.3631 28939TIP3 H143391 0.638 2.753 3.680 1.8735 -0.2009 -0.2256 28939TIP3 H243392 0.621 2.603 3.665 -0.6195 -0.0446 0.6154 28940TIP3 OH243393 9.720 9.161 0.418 -0.4609 -0.3590 0.0245 28940TIP3 H143394 9.803 9.131 0.383 0.2712 1.2373 0.2997 28940TIP3 H243395 9.714 9.253 0.392 -3.0761 -0.9080 -1.6714 28941TIP3 OH243396 9.065 11.568 4.505 0.4927 -0.4070 0.4550 28941TIP3 H143397 9.017 11.507 4.561 -1.1345 0.5583 0.1760 28941TIP3 H243398 8.997 11.619 4.462 1.7249 2.7531 1.9223 28942TIP3 OH243399 4.678 10.692 10.148 -0.4541 -0.2444 -0.3234 28942TIP3 H143400 4.599 10.710 10.199 0.0389 -0.3187 0.4876 28942TIP3 H243401 4.658 10.610 10.103 -1.5578 0.7009 -1.6622 28943TIP3 OH243402 9.387 2.519 3.085 -0.1558 -0.4434 0.1222 28943TIP3 H143403 9.306 2.557 3.120 1.1994 1.2809 1.6121 28943TIP3 H243404 9.448 2.520 3.159 1.2858 -1.5445 -0.9948 28944TIP3 OH243405 6.996 8.661 4.257 0.0545 1.0337 -0.1878 28944TIP3 H143406 7.054 8.694 4.326 0.5063 0.8183 -0.4589 28944TIP3 H243407 6.951 8.587 4.297 0.3893 0.8463 -0.1546 28945TIP3 OH243408 8.030 6.130 1.686 -0.0659 -0.1268 -0.2625 28945TIP3 H143409 7.949 6.128 1.737 -0.8437 -2.4106 -1.4397 28945TIP3 H243410 8.075 6.209 1.715 -2.8232 1.3653 0.2943 28946TIP3 OH243411 6.733 7.767 4.223 -0.7333 -0.5436 -0.4457 28946TIP3 H143412 6.778 7.701 4.170 1.2508 -0.4342 1.0068 28946TIP3 H243413 6.664 7.719 4.268 -1.4566 -0.9289 -1.8767 28947TIP3 OH243414 10.015 3.495 1.940 -0.1278 -0.5199 0.1697 28947TIP3 H143415 9.949 3.427 1.954 0.2123 -0.9996 -0.4796 28947TIP3 H243416 10.073 3.458 1.873 -0.4935 0.7945 -0.9194 28948TIP3 OH243417 2.588 4.285 12.571 0.1519 -0.1934 0.6320 28948TIP3 H143418 2.621 4.367 12.534 2.3752 -0.6843 1.3329 28948TIP3 H243419 2.520 4.312 12.633 -1.4863 0.8359 -1.5039 28949TIP3 OH243420 10.349 2.963 9.769 -0.2626 0.0534 -0.3428 28949TIP3 H143421 10.352 3.022 9.694 -2.5033 -0.3496 -0.8223 28949TIP3 H243422 10.365 2.876 9.732 -1.0248 -0.1044 -0.3219 28950TIP3 OH243423 5.417 9.146 4.116 -0.2403 0.0891 -0.3226 28950TIP3 H143424 5.412 9.240 4.098 -0.7329 -0.0498 -0.9549 28950TIP3 H243425 5.342 9.128 4.172 -0.0509 0.0990 -0.0627 28951TIP3 OH243426 11.529 11.813 11.390 0.1905 -0.3678 0.1800 28951TIP3 H143427 11.549 11.907 11.386 0.3297 -0.4144 -0.2791 28951TIP3 H243428 11.614 11.770 11.387 0.2213 -0.4882 1.8705 28952TIP3 OH243429 10.089 11.746 9.382 0.1957 -0.2332 0.3145 28952TIP3 H143430 10.164 11.709 9.427 0.2680 -0.7309 -0.1974 28952TIP3 H243431 10.078 11.691 9.305 -1.4839 -0.9836 1.0372 28953TIP3 OH243432 8.251 11.848 11.837 0.0241 -0.0807 0.2818 28953TIP3 H143433 8.261 11.816 11.748 1.7089 -1.4683 0.9138 28953TIP3 H243434 8.252 11.944 11.828 -0.8423 -0.1885 -1.2499 28954TIP3 OH243435 7.756 2.688 11.105 -0.2048 -0.3907 0.4851 28954TIP3 H143436 7.715 2.773 11.118 -0.1539 -0.4213 0.8882 28954TIP3 H243437 7.712 2.630 11.168 0.5212 -0.3973 0.9992 28955TIP3 OH243438 1.958 3.985 4.403 -0.2253 0.2296 -0.1603 28955TIP3 H143439 1.910 4.058 4.442 -0.0605 0.4400 -0.3504 28955TIP3 H243440 1.954 3.916 4.469 0.1794 0.6339 0.2932 28956TIP3 OH243441 11.879 1.841 2.929 -0.3130 0.7378 -0.1346 28956TIP3 H143442 11.919 1.846 3.015 0.3203 -1.5282 -0.2332 28956TIP3 H243443 11.910 1.919 2.883 2.8070 -0.1369 0.2937 28957TIP3 OH243444 8.459 5.969 0.848 -0.2325 0.4126 -0.6392 28957TIP3 H143445 8.536 5.953 0.903 -0.4610 -0.7994 -0.6483 28957TIP3 H243446 8.402 6.023 0.902 -0.1946 -0.2663 0.0982 28958TIP3 OH243447 1.342 4.506 2.725 -0.3697 0.2041 -0.0057 28958TIP3 H143448 1.358 4.571 2.657 0.8038 -0.1378 -0.0901 28958TIP3 H243449 1.380 4.425 2.690 0.3650 0.0488 1.0988 28959TIP3 OH243450 8.121 4.998 10.934 0.6212 -0.7048 0.4646 28959TIP3 H143451 8.031 4.965 10.928 0.3072 0.1652 0.1280 28959TIP3 H243452 8.115 5.068 11.000 0.9219 -0.2525 0.0195 28960TIP3 OH243453 7.195 6.652 8.471 -0.0024 -0.1693 0.1450 28960TIP3 H143454 7.233 6.597 8.402 -0.8009 -1.0362 0.3690 28960TIP3 H243455 7.126 6.701 8.427 0.0357 -0.1050 0.1570 28961TIP3 OH243456 5.966 0.480 4.275 -0.1076 -0.8460 0.0838 28961TIP3 H143457 5.972 0.437 4.361 1.4833 -0.0136 0.4273 28961TIP3 H243458 6.022 0.428 4.218 0.3687 -0.2790 0.0351 28962TIP3 OH243459 10.270 5.159 2.208 -0.3508 -0.5920 0.3635 28962TIP3 H143460 10.269 5.248 2.243 -0.3512 0.4270 -2.0468 28962TIP3 H243461 10.178 5.138 2.193 -0.2883 -0.5079 -0.1703 28963TIP3 OH243462 3.626 3.152 11.685 -0.1608 -0.0410 -0.3683 28963TIP3 H143463 3.573 3.118 11.757 1.2531 0.4297 0.9706 28963TIP3 H243464 3.565 3.202 11.631 -1.2126 -0.0965 0.7312 28964TIP3 OH243465 10.649 10.287 3.084 0.2860 0.4326 -0.5109 28964TIP3 H143466 10.603 10.204 3.072 -2.0870 1.5631 0.2042 28964TIP3 H243467 10.739 10.262 3.104 0.3955 -1.8681 -3.3168 28965TIP3 OH243468 2.054 6.070 12.286 0.4237 0.2649 0.3583 28965TIP3 H143469 1.998 6.063 12.363 -2.3939 -0.7463 -1.6013 28965TIP3 H243470 2.039 6.159 12.254 1.0363 0.4523 0.5924 28966TIP3 OH243471 2.650 0.100 12.555 -0.1983 0.3911 0.2952 28966TIP3 H143472 2.712 0.173 12.554 -0.1336 0.3546 1.1380 28966TIP3 H243473 2.635 0.082 12.648 0.0715 -0.9088 0.1125 28967TIP3 OH243474 3.402 1.407 4.250 -0.2041 0.1706 -0.1519 28967TIP3 H143475 3.403 1.494 4.290 -1.4701 0.8918 -1.5959 28967TIP3 H243476 3.310 1.391 4.228 0.1581 -1.0665 -0.8992 28968TIP3 OH243477 8.517 4.471 11.720 0.3461 -0.4486 0.0083 28968TIP3 H143478 8.598 4.518 11.736 0.9120 -1.2053 -0.5977 28968TIP3 H243479 8.544 4.380 11.703 -0.6302 -0.7477 -0.0264 28969TIP3 OH243480 7.070 4.305 11.238 0.6995 -0.1158 -0.1883 28969TIP3 H143481 7.004 4.374 11.242 -0.0604 -0.7910 -0.7668 28969TIP3 H243482 7.150 4.347 11.271 -0.0203 0.6926 0.6094 28970TIP3 OH243483 1.313 5.796 2.119 0.3549 -0.2369 0.2117 28970TIP3 H143484 1.236 5.816 2.065 0.1155 -1.7674 -0.0439 28970TIP3 H243485 1.386 5.796 2.057 0.6907 1.7434 0.5369 28971TIP3 OH243486 11.089 9.208 1.293 0.6930 0.0787 -0.7562 28971TIP3 H143487 11.017 9.264 1.323 0.6690 -0.2149 -0.2604 28971TIP3 H243488 11.168 9.253 1.322 0.6416 -1.3612 1.9066 28972TIP3 OH243489 9.412 10.797 3.704 -0.3679 1.0626 -0.7194 28972TIP3 H143490 9.391 10.762 3.790 0.3178 1.6386 -0.3052 28972TIP3 H243491 9.477 10.737 3.668 -1.4128 0.2418 -1.2838 28973TIP3 OH243492 5.376 8.020 1.443 0.0778 -0.3203 0.1807 28973TIP3 H143493 5.357 8.054 1.356 0.2148 2.6497 1.1732 28973TIP3 H243494 5.302 7.963 1.464 -0.6048 -0.0355 -1.3595 28974TIP3 OH243495 10.490 0.664 11.192 0.1922 -0.0339 -0.5328 28974TIP3 H143496 10.498 0.598 11.122 2.3155 0.3925 -0.7575 28974TIP3 H243497 10.520 0.745 11.152 -0.5906 0.6781 0.2941 28975TIP3 OH243498 1.684 10.012 10.958 0.3296 -0.3515 -0.5571 28975TIP3 H143499 1.755 9.956 10.993 0.5509 -0.5729 -1.3521 28975TIP3 H243500 1.636 10.039 11.036 -0.2968 -2.3364 -0.1952 28976TIP3 OH243501 3.854 10.860 12.772 -0.1077 0.0960 -0.5357 28976TIP3 H143502 3.775 10.894 12.730 -1.2816 -2.5226 -0.6559 28976TIP3 H243503 3.926 10.892 12.718 -1.1972 1.1658 -1.4132 28977TIP3 OH243504 0.328 1.230 12.137 -0.4456 -0.0662 0.2223 28977TIP3 H143505 0.277 1.155 12.106 0.9321 -1.2303 0.6783 28977TIP3 H243506 0.419 1.199 12.137 0.4018 2.1490 -1.2061 28978TIP3 OH243507 9.157 3.681 10.429 -0.2345 -0.2322 0.4735 28978TIP3 H143508 9.220 3.679 10.501 0.3929 0.2178 -0.0555 28978TIP3 H243509 9.163 3.594 10.389 -0.8740 -0.6258 1.1910 28979TIP3 OH243510 4.202 9.990 10.197 0.0871 0.3301 0.4877 28979TIP3 H143511 4.184 9.896 10.196 3.1553 -0.3742 -0.3897 28979TIP3 H243512 4.186 10.017 10.287 -2.0808 -0.6897 0.4736 28980TIP3 OH243513 3.085 1.618 11.422 -0.1300 -0.1776 -0.3253 28980TIP3 H143514 3.098 1.694 11.480 1.0325 1.4040 -2.5231 28980TIP3 H243515 3.137 1.548 11.462 0.4048 0.7748 0.7010 28981TIP3 OH243516 11.294 2.229 0.554 -0.1110 0.4743 0.3152 28981TIP3 H143517 11.250 2.312 0.533 -0.5535 -0.2578 -1.8965 28981TIP3 H243518 11.355 2.252 0.624 0.1581 2.8049 -0.5870 28982TIP3 OH243519 1.462 10.789 11.547 -0.1304 -0.1264 -0.0403 28982TIP3 H143520 1.521 10.748 11.610 -0.9953 -0.6164 0.4737 28982TIP3 H243521 1.456 10.727 11.475 -1.9701 -1.3053 1.0364 28983TIP3 OH243522 6.594 2.971 1.423 0.0792 0.1968 0.2836 28983TIP3 H143523 6.655 2.899 1.408 -0.2867 -0.4094 1.5552 28983TIP3 H243524 6.509 2.936 1.396 -0.0849 0.1690 0.8208 28984TIP3 OH243525 8.855 10.365 11.355 0.6886 -0.1857 -0.1427 28984TIP3 H143526 8.882 10.450 11.321 1.0309 0.0117 0.6094 28984TIP3 H243527 8.865 10.305 11.281 -0.0293 0.5074 -0.8314 28985TIP3 OH243528 6.718 10.771 9.573 0.3373 -0.1540 0.0955 28985TIP3 H143529 6.656 10.821 9.626 -0.5173 1.5952 -2.3917 28985TIP3 H243530 6.664 10.732 9.505 1.5528 -1.4256 -0.1721 28986TIP3 OH243531 11.809 11.254 4.462 0.0202 0.3236 0.6781 28986TIP3 H143532 11.782 11.328 4.409 -0.4774 -1.2155 -1.3532 28986TIP3 H243533 11.735 11.193 4.459 1.0087 -0.9508 0.8980 28987TIP3 OH243534 2.588 5.315 11.821 -0.5780 -0.1982 -0.1694 28987TIP3 H143535 2.610 5.333 11.730 -0.3273 1.7358 0.2328 28987TIP3 H243536 2.506 5.265 11.816 0.9271 -2.7754 -1.4867 28988TIP3 OH243537 1.335 0.469 2.553 0.2060 -0.0855 -0.3232 28988TIP3 H143538 1.283 0.473 2.472 0.2392 -1.3566 -0.4239 28988TIP3 H243539 1.279 0.421 2.615 1.0034 -0.9274 -0.2405 28989TIP3 OH243540 10.507 3.740 5.000 0.6991 -0.2572 0.1001 28989TIP3 H143541 10.437 3.804 4.992 -2.1000 -3.0569 0.0325 28989TIP3 H243542 10.514 3.724 5.095 0.0566 -1.1189 0.0153 28990TIP3 OH243543 8.158 9.899 11.303 0.0086 -0.6019 0.0901 28990TIP3 H143544 8.159 9.821 11.359 -0.0835 0.3166 1.3969 28990TIP3 H243545 8.123 9.968 11.359 0.7399 0.5451 -0.8438 28991TIP3 OH243546 11.017 9.452 0.884 -0.4818 -0.0023 0.8119 28991TIP3 H143547 11.048 9.474 0.972 -1.0908 -0.3402 1.1222 28991TIP3 H243548 11.054 9.366 0.866 0.1569 0.3413 0.4769 28992TIP3 OH243549 8.649 9.124 9.247 0.4483 0.4403 0.1255 28992TIP3 H143550 8.689 9.078 9.322 -1.1026 -0.8326 0.2248 28992TIP3 H243551 8.694 9.208 9.244 1.6234 -0.0922 1.5375 28993TIP3 OH243552 8.381 8.102 9.658 -0.5397 0.2836 0.1223 28993TIP3 H143553 8.468 8.111 9.698 -0.7149 -0.0631 0.5915 28993TIP3 H243554 8.320 8.123 9.728 -0.8342 1.2820 -0.4110 28994TIP3 OH243555 9.096 6.775 3.599 -0.0371 0.0571 0.2216 28994TIP3 H143556 9.147 6.818 3.531 0.3662 -1.0931 -0.2345 28994TIP3 H243557 9.030 6.839 3.624 0.5064 0.9056 -0.4613 28995TIP3 OH243558 10.573 7.394 8.759 -0.0888 -0.5026 -0.5603 28995TIP3 H143559 10.497 7.349 8.796 -0.8835 0.6053 -0.8103 28995TIP3 H243560 10.607 7.447 8.831 -1.0019 0.8398 -1.0932 28996TIP3 OH243561 9.784 2.007 0.493 0.5737 0.7217 -0.0330 28996TIP3 H143562 9.765 2.099 0.515 -1.0655 0.4393 -0.1280 28996TIP3 H243563 9.805 1.966 0.577 0.3239 0.9697 0.1552 28997TIP3 OH243564 2.108 11.823 11.149 0.1305 -0.6461 0.1862 28997TIP3 H143565 2.183 11.858 11.199 0.0409 -1.6518 1.0487 28997TIP3 H243566 2.148 11.779 11.075 0.3093 0.0966 -0.1710 28998TIP3 OH243567 11.472 8.471 10.624 -0.3644 0.2305 -0.4181 28998TIP3 H143568 11.544 8.500 10.568 0.9489 0.5719 1.3356 28998TIP3 H243569 11.492 8.379 10.643 -0.0385 0.4737 0.5106 28999TIP3 OH243570 2.939 2.017 1.558 -0.0392 -0.6549 0.6315 28999TIP3 H143571 2.967 2.102 1.590 -0.0615 -1.2045 2.2218 28999TIP3 H243572 2.851 2.031 1.524 0.0474 -0.0143 0.6664 29000TIP3 OH243573 8.200 0.139 8.200 0.3157 -0.0763 -0.6192 29000TIP3 H143574 8.279 0.192 8.189 0.0131 0.0906 -2.2228 29000TIP3 H243575 8.229 0.049 8.184 0.3549 -0.1232 -0.2945 29001TIP3 OH243576 4.266 0.711 1.278 0.2960 0.4303 -0.5122 29001TIP3 H143577 4.312 0.695 1.195 1.5845 0.7015 0.1200 29001TIP3 H243578 4.191 0.765 1.253 -0.7202 -1.4795 -1.8118 29002TIP3 OH243579 3.650 5.535 1.115 0.1646 0.5274 0.8281 29002TIP3 H143580 3.651 5.627 1.141 -0.8658 0.9983 -0.6860 29002TIP3 H243581 3.642 5.487 1.198 3.0060 1.6296 1.8543 29003TIP3 OH243582 11.199 8.720 11.952 -0.3230 -0.0160 0.0465 29003TIP3 H143583 11.150 8.711 11.871 -1.7654 2.4371 0.5583 29003TIP3 H243584 11.239 8.634 11.965 -1.2671 -0.9282 -2.4407 29004TIP3 OH243585 1.801 6.778 2.130 -0.1390 -0.1990 0.4006 29004TIP3 H143586 1.734 6.745 2.069 -0.4493 1.8064 -0.4197 29004TIP3 H243587 1.882 6.736 2.101 0.0091 1.7509 -2.4129 29005TIP3 OH243588 11.409 10.602 1.008 -0.1151 0.0975 -0.3800 29005TIP3 H143589 11.363 10.536 1.061 0.3289 -2.0207 -2.4766 29005TIP3 H243590 11.491 10.617 1.055 -0.2520 -0.8065 0.1795 29006TIP3 OH243591 5.600 3.784 10.316 0.4090 -0.3292 -0.4236 29006TIP3 H143592 5.599 3.851 10.385 -2.5936 -2.6857 2.1212 29006TIP3 H243593 5.681 3.735 10.332 -0.3938 -1.0593 1.8447 29007TIP3 OH243594 2.304 9.627 3.015 -0.1035 0.0434 -0.1229 29007TIP3 H143595 2.234 9.671 2.967 -0.2505 0.4334 0.4460 29007TIP3 H243596 2.368 9.603 2.947 -1.0641 -0.8836 -0.7394 29008TIP3 OH243597 9.546 10.022 3.009 0.2773 -0.2187 -0.1950 29008TIP3 H143598 9.482 10.013 2.938 0.1042 -1.0212 0.0456 29008TIP3 H243599 9.529 9.946 3.066 0.0398 0.7024 1.0072 29009TIP3 OH243600 2.571 2.956 2.722 -0.0803 0.1551 0.3033 29009TIP3 H143601 2.633 2.884 2.723 -0.3252 -0.0596 0.0971 29009TIP3 H243602 2.622 3.031 2.689 0.4465 0.3400 1.4638 29010TIP3 OH243603 8.150 6.670 2.716 0.0792 -0.5777 0.3922 29010TIP3 H143604 8.152 6.709 2.804 0.6157 -1.6818 0.8893 29010TIP3 H243605 8.094 6.729 2.665 -1.2279 -0.5463 1.7835 29011TIP3 OH243606 4.347 8.881 11.471 0.5178 0.6056 -0.3253 29011TIP3 H143607 4.270 8.928 11.502 1.4327 2.5910 -0.9008 29011TIP3 H243608 4.421 8.928 11.510 1.4817 -2.0406 1.2854 29012TIP3 OH243609 6.550 10.962 3.619 0.1024 0.0445 0.0913 29012TIP3 H143610 6.506 11.038 3.657 -1.1639 -0.4892 -0.2179 29012TIP3 H243611 6.605 10.998 3.550 -1.8893 0.5871 -1.3217 29013TIP3 OH243612 9.254 8.019 4.803 -0.4833 0.0790 -0.0285 29013TIP3 H143613 9.305 7.947 4.840 -1.9373 -1.0094 -0.0603 29013TIP3 H243614 9.311 8.095 4.811 1.2372 -1.1261 -0.3246 29014TIP3 OH243615 10.118 6.445 4.276 -0.5049 0.5669 -0.2707 29014TIP3 H143616 10.024 6.434 4.287 -0.3503 -0.4717 0.1264 29014TIP3 H243617 10.157 6.385 4.340 0.4211 -0.3806 -1.6609 29015TIP3 OH243618 4.560 0.555 4.185 -0.3375 -0.6039 0.3927 29015TIP3 H143619 4.488 0.605 4.147 -1.6026 -2.0098 0.8471 29015TIP3 H243620 4.517 0.492 4.243 1.3211 -0.9305 1.3099 29016TIP3 OH243621 0.112 0.630 3.541 0.9172 -0.1778 0.0046 29016TIP3 H143622 0.105 0.650 3.635 0.5031 -2.1861 0.4422 29016TIP3 H243623 0.190 0.677 3.512 1.5759 -0.2505 1.5611 29017TIP3 OH243624 9.070 4.710 11.831 -0.1992 0.0684 -0.7166 29017TIP3 H143625 9.031 4.721 11.917 0.9632 0.5593 -0.2246 29017TIP3 H243626 9.120 4.628 11.837 0.3467 0.3934 -0.7299 29018TIP3 OH243627 6.231 8.219 9.719 -0.1377 0.3100 0.9172 29018TIP3 H143628 6.169 8.217 9.646 0.5410 -1.2650 0.3386 29018TIP3 H243629 6.285 8.296 9.703 -2.2496 2.0695 1.7463 29019TIP3 OH243630 7.113 8.106 8.103 -0.1032 0.4096 -0.3435 29019TIP3 H143631 7.139 8.082 8.014 0.5816 -0.0246 -0.0320 29019TIP3 H243632 7.194 8.099 8.154 -0.5217 0.5255 0.3401 29020TIP3 OH243633 7.687 0.683 11.523 -0.0393 -0.5304 -0.5091 29020TIP3 H143634 7.723 0.749 11.462 0.0644 0.4560 0.5760 29020TIP3 H243635 7.594 0.703 11.527 -0.0993 -0.7965 -0.5797 29021TIP3 OH243636 9.830 7.397 10.055 -0.2692 -0.3161 0.0712 29021TIP3 H143637 9.780 7.459 10.108 -2.2670 0.4684 -2.5671 29021TIP3 H243638 9.853 7.445 9.976 0.2912 -2.2297 -0.9948 29022TIP3 OH243639 5.505 6.402 11.378 -0.2779 0.5416 -0.5845 29022TIP3 H143640 5.599 6.419 11.387 -0.3046 0.6879 -0.5753 29022TIP3 H243641 5.493 6.315 11.414 -0.2327 0.7478 -0.0574 29023TIP3 OH243642 5.715 5.222 11.814 0.1892 0.5780 0.6649 29023TIP3 H143643 5.793 5.208 11.760 -0.6624 0.2936 -0.5539 29023TIP3 H243644 5.678 5.134 11.824 0.6817 0.5346 2.2995 29024TIP3 OH243645 2.093 4.973 3.651 -0.5953 0.0573 -0.2863 29024TIP3 H143646 2.063 4.911 3.586 0.2776 1.3922 -2.0453 29024TIP3 H243647 2.163 4.927 3.698 0.0435 -0.2929 -1.5561 29025TIP3 OH243648 11.234 1.844 11.100 -0.5593 -0.0921 -0.4433 29025TIP3 H143649 11.299 1.786 11.141 0.5861 0.4452 -1.4092 29025TIP3 H243650 11.217 1.911 11.165 -0.6298 -0.5936 0.0593 29026TIP3 OH243651 6.969 5.345 1.943 -0.9141 0.1949 -0.4644 29026TIP3 H143652 6.977 5.343 2.038 0.4736 -1.6202 -0.5580 29026TIP3 H243653 6.885 5.387 1.926 -0.7548 1.4094 1.5133 29027TIP3 OH243654 2.753 11.741 12.134 0.2903 -0.0272 -0.2831 29027TIP3 H143655 2.710 11.823 12.110 -0.3061 -0.5859 -1.2177 29027TIP3 H243656 2.694 11.702 12.199 1.6587 1.2578 1.8104 29028TIP3 OH243657 11.666 9.565 12.386 -0.5399 0.2791 -0.3496 29028TIP3 H143658 11.593 9.507 12.365 -0.0311 -0.1298 -1.0727 29028TIP3 H243659 11.643 9.605 12.469 -1.2516 -0.3921 -0.2169 29029TIP3 OH243660 6.270 11.596 3.011 0.6122 -0.3894 -0.5583 29029TIP3 H143661 6.346 11.633 3.056 0.3714 -0.6705 0.0856 29029TIP3 H243662 6.195 11.629 3.060 0.2979 0.1248 -1.3645 29030TIP3 OH243663 3.633 8.422 11.360 -0.0280 -0.5946 -0.4261 29030TIP3 H143664 3.560 8.373 11.399 -1.0328 0.5379 -0.8211 29030TIP3 H243665 3.711 8.369 11.381 -0.6184 -0.5877 2.2298 29031TIP3 OH243666 2.924 11.065 0.868 -0.4176 -0.0785 0.6107 29031TIP3 H143667 2.979 11.143 0.863 -0.0361 -0.2927 1.3494 29031TIP3 H243668 2.835 11.097 0.853 -0.0927 0.2388 -0.8537 29032TIP3 OH243669 0.370 9.929 1.452 -0.2870 0.5451 0.0020 29032TIP3 H143670 0.316 9.972 1.518 -0.2745 -0.9575 1.0495 29032TIP3 H243671 0.399 9.848 1.494 1.5763 0.6058 -1.0639 29033TIP3 OH243672 7.001 9.744 10.587 0.6495 0.1457 -0.2139 29033TIP3 H143673 7.072 9.711 10.532 1.2525 0.9967 0.0246 29033TIP3 H243674 7.037 9.823 10.628 -0.1573 0.1393 0.5494 29034TIP3 OH243675 3.172 2.151 5.053 0.0813 -0.2373 -0.3591 29034TIP3 H143676 3.149 2.189 5.138 0.0731 0.9018 -0.8538 29034TIP3 H243677 3.267 2.142 5.056 0.0505 -0.5228 -0.1109 29035TIP3 OH243678 10.648 11.637 0.027 -0.1387 -0.3142 -1.0720 29035TIP3 H143679 10.584 11.567 0.042 0.0722 -0.2601 0.1621 29035TIP3 H243680 10.720 11.593 -0.019 -0.1214 -0.8546 -0.5428 29036TIP3 OH243681 1.044 8.022 11.114 0.3585 0.3057 0.5638 29036TIP3 H143682 1.037 7.934 11.149 -1.9152 0.6931 1.2635 29036TIP3 H243683 1.014 8.015 11.023 -2.2083 0.6546 1.2913 29037TIP3 OH243684 0.511 1.740 11.944 -0.4418 0.3755 0.0440 29037TIP3 H143685 0.559 1.781 11.872 -2.0084 1.0966 -0.6183 29037TIP3 H243686 0.537 1.790 12.022 2.6161 -1.4844 0.3906 29038TIP3 OH243687 9.242 8.310 9.453 0.0409 -0.0139 0.2209 29038TIP3 H143688 9.222 8.219 9.431 0.7950 0.3452 -2.3108 29038TIP3 H243689 9.172 8.337 9.512 -0.7394 -1.9438 0.2398 29039TIP3 OH243690 3.154 0.636 5.112 0.0637 -0.4638 0.0211 29039TIP3 H143691 3.211 0.561 5.096 -1.5780 -1.4381 -1.5715 29039TIP3 H243692 3.118 0.621 5.199 0.5083 -1.0169 0.1120 29040TIP3 OH243693 3.736 9.257 3.086 -0.0267 -0.1976 -0.4685 29040TIP3 H143694 3.704 9.171 3.114 -0.7949 0.3912 0.5212 29040TIP3 H243695 3.832 9.251 3.094 -0.1025 -0.8139 0.0162 29041TIP3 OH243696 9.753 4.658 0.185 0.6522 0.0780 0.0249 29041TIP3 H143697 9.718 4.661 0.096 1.1477 2.3849 -0.1534 29041TIP3 H243698 9.680 4.628 0.239 -0.1744 0.3440 -0.9249 29042TIP3 OH243699 6.092 3.575 11.076 0.3344 -0.1850 -0.1792 29042TIP3 H143700 6.084 3.606 10.986 1.4395 0.8005 0.0417 29042TIP3 H243701 6.030 3.502 11.082 -0.5963 0.4776 -1.3962 29043TIP3 OH243702 2.453 8.262 0.083 -0.5675 0.0774 0.2109 29043TIP3 H143703 2.382 8.303 0.033 0.3196 1.2594 -0.1072 29043TIP3 H243704 2.442 8.295 0.172 0.1682 1.0667 -0.0528 29044TIP3 OH243705 7.375 6.566 11.449 -0.5227 -0.0344 -0.5267 29044TIP3 H143706 7.455 6.614 11.473 -0.9762 -0.0073 1.0524 29044TIP3 H243707 7.394 6.475 11.471 -0.1710 -0.4152 -2.2159 29045TIP3 OH243708 0.001 2.867 1.592 -0.2309 -0.3599 0.1273 29045TIP3 H143709 0.046 2.889 1.511 1.0361 0.5428 1.0434 29045TIP3 H243710 0.009 2.772 1.599 -0.2936 -0.4371 -0.7652 29046TIP3 OH243711 6.677 2.912 9.584 0.1868 0.2595 0.3208 29046TIP3 H143712 6.737 2.921 9.510 -0.4666 1.4055 -0.1021 29046TIP3 H243713 6.683 2.996 9.630 0.2534 -0.2806 1.3282 29047TIP3 OH243714 6.625 7.580 2.587 -0.4864 -0.5989 0.2090 29047TIP3 H143715 6.683 7.619 2.652 0.2009 -0.9290 -0.1921 29047TIP3 H243716 6.547 7.552 2.636 -0.4788 0.2035 0.6849 29048TIP3 OH243717 9.215 4.569 11.102 0.0450 -0.1376 -0.4982 29048TIP3 H143718 9.282 4.616 11.053 -0.8990 2.6135 0.6672 29048TIP3 H243719 9.260 4.491 11.135 2.3668 1.0244 -0.7136 29049TIP3 OH243720 3.100 7.543 10.915 -0.7109 -0.1137 -0.2397 29049TIP3 H143721 3.060 7.456 10.926 -1.2945 0.3224 1.3029 29049TIP3 H243722 3.193 7.529 10.929 -0.6381 -0.6738 -1.1746 29050TIP3 OH243723 9.385 10.441 8.785 -0.2638 0.1439 0.4751 29050TIP3 H143724 9.479 10.426 8.789 -0.4831 -1.7324 -0.3007 29050TIP3 H243725 9.374 10.501 8.711 0.2333 -0.7357 -0.3323 29051TIP3 OH243726 6.059 1.661 10.238 -0.3854 0.6573 -0.7495 29051TIP3 H143727 6.137 1.667 10.292 0.3599 0.7700 -1.8072 29051TIP3 H243728 6.011 1.585 10.272 0.4968 0.2133 -0.4789 29052TIP3 OH243729 6.445 1.289 0.157 -0.8147 0.4540 0.3233 29052TIP3 H143730 6.485 1.203 0.169 1.4032 1.3237 -0.3267 29052TIP3 H243731 6.446 1.329 0.244 -0.4258 0.3938 0.3473 29053TIP3 OH243732 0.291 11.710 1.782 -0.3516 -0.6849 0.4165 29053TIP3 H143733 0.307 11.624 1.820 -0.2977 -0.7738 0.1968 29053TIP3 H243734 0.362 11.765 1.815 0.9066 -1.2682 -1.1784 29054TIP3 OH243735 9.151 9.665 3.281 0.3300 0.0175 -0.1001 29054TIP3 H143736 9.062 9.644 3.311 -0.4153 -0.6953 -2.5187 29054TIP3 H243737 9.143 9.753 3.244 0.2413 -0.5401 -1.4935 29055TIP3 OH243738 3.959 2.374 9.162 -0.0332 -0.1679 0.0471 29055TIP3 H143739 4.037 2.319 9.172 -0.1055 -0.1657 0.6421 29055TIP3 H243740 3.887 2.311 9.156 -0.0175 -0.1616 -0.2462 29056TIP3 OH243741 5.070 0.648 9.481 -0.2395 -0.1704 -0.0305 29056TIP3 H143742 5.082 0.580 9.415 0.1454 -0.9175 0.7907 29056TIP3 H243743 5.156 0.659 9.520 -0.7484 -0.7267 1.2853 29057TIP3 OH243744 5.159 7.912 3.828 -0.0457 0.1942 0.4821 29057TIP3 H143745 5.155 8.002 3.861 2.0024 0.1590 1.0085 29057TIP3 H243746 5.200 7.863 3.900 0.8619 -0.7003 -0.6196 29058TIP3 OH243747 6.812 1.101 1.852 -0.1288 0.2734 -0.6346 29058TIP3 H143748 6.738 1.040 1.853 0.9679 -1.1726 1.2273 29058TIP3 H243749 6.791 1.164 1.783 -1.6542 -1.8382 -2.2368 29059TIP3 OH243750 3.839 2.431 1.310 0.5437 -0.5877 0.1059 29059TIP3 H143751 3.908 2.367 1.322 -0.6027 -1.9284 -0.1759 29059TIP3 H243752 3.800 2.441 1.397 1.9909 1.2993 0.5984 29060TIP3 OH243753 3.572 10.466 9.601 -0.4287 -0.0437 0.4875 29060TIP3 H143754 3.579 10.540 9.541 -0.9304 -0.3956 -0.0088 29060TIP3 H243755 3.642 10.406 9.574 -1.0097 -0.4585 -0.1145 29061TIP3 OH243756 10.749 6.653 2.898 -0.0473 0.2777 0.4163 29061TIP3 H143757 10.693 6.640 2.974 -0.4319 1.2459 0.3149 29061TIP3 H243758 10.752 6.748 2.886 2.5119 0.3378 1.0831 29062TIP3 OH243759 8.825 10.088 0.147 -0.6415 0.5079 -0.1865 29062TIP3 H143760 8.785 10.128 0.224 0.3146 1.1233 0.0017 29062TIP3 H243761 8.822 10.157 0.081 -1.4421 -0.0105 -0.7106 29063TIP3 OH243762 11.073 11.810 0.351 0.1396 0.2091 -0.1742 29063TIP3 H143763 11.040 11.721 0.338 -0.3693 0.1182 1.5019 29063TIP3 H243764 11.143 11.801 0.416 0.1992 1.0110 -0.1146 29064TIP3 OH243765 8.763 4.772 3.124 0.8627 0.1372 0.1226 29064TIP3 H143766 8.814 4.794 3.045 -0.9436 0.6041 -0.9594 29064TIP3 H243767 8.699 4.708 3.095 -0.8025 1.4101 0.8377 29065TIP3 OH243768 10.207 11.601 2.609 -0.3596 0.1509 -0.4645 29065TIP3 H143769 10.266 11.549 2.663 -0.3820 0.0273 -0.5591 29065TIP3 H243770 10.142 11.538 2.578 0.1594 0.0390 -1.3663 29066TIP3 OH243771 7.628 4.386 1.949 -0.0268 -0.3488 0.1182 29066TIP3 H143772 7.617 4.407 2.042 -0.6324 -1.0506 0.2149 29066TIP3 H243773 7.686 4.311 1.948 0.5047 0.0601 -0.1131 29067TIP3 OH243774 5.293 8.826 12.068 -0.8464 0.1559 -0.1803 29067TIP3 H143775 5.202 8.855 12.059 -0.6498 0.3163 -1.8193 29067TIP3 H243776 5.312 8.837 12.162 -1.8530 2.0981 -0.1482 29068TIP3 OH243777 6.782 1.568 12.215 -0.2638 0.1689 -0.1450 29068TIP3 H143778 6.737 1.497 12.170 -0.1111 -0.7533 1.0709 29068TIP3 H243779 6.852 1.594 12.156 -0.4284 -0.5974 -0.6898 29069TIP3 OH243780 1.426 8.082 1.658 0.1164 -0.5280 0.4975 29069TIP3 H143781 1.442 8.171 1.626 0.7194 -1.1748 -1.0620 29069TIP3 H243782 1.495 8.068 1.723 -0.7954 0.5978 1.7688 29070TIP3 OH243783 0.810 11.699 4.073 -0.7351 -0.1085 -0.2310 29070TIP3 H143784 0.783 11.691 4.165 -0.7940 -3.9583 -0.4186 29070TIP3 H243785 0.900 11.668 4.072 0.4486 2.9971 -1.1212 29071TIP3 OH243786 0.030 1.436 4.521 -0.4611 -0.3648 -0.4429 29071TIP3 H143787 0.021 1.438 4.425 -0.3721 -0.5761 -0.4561 29071TIP3 H243788 0.124 1.438 4.536 -0.4883 1.0234 -0.3220 29072TIP3 OH243789 8.904 5.808 2.983 -0.0373 -0.4670 -0.1169 29072TIP3 H143790 8.979 5.768 2.938 -0.1971 -0.3378 -0.4984 29072TIP3 H243791 8.830 5.753 2.958 -0.7327 1.4310 -2.6695 29073TIP3 OH243792 3.291 10.626 4.294 0.0584 0.4302 0.3761 29073TIP3 H143793 3.348 10.667 4.229 1.3707 -2.5582 -0.5568 29073TIP3 H243794 3.203 10.655 4.270 0.9208 3.4535 0.5044 29074TIP3 OH243795 7.675 7.414 1.011 0.3119 0.1171 -0.2768 29074TIP3 H143796 7.753 7.469 1.003 0.0304 0.4486 -0.7839 29074TIP3 H243797 7.697 7.351 1.079 1.0153 0.2285 -0.3958 29075TIP3 OH243798 8.200 9.234 2.874 -0.2787 0.5197 0.6324 29075TIP3 H143799 8.149 9.169 2.825 -0.5985 0.4676 1.0336 29075TIP3 H243800 8.228 9.189 2.953 -1.7053 1.2575 1.6198 29076TIP3 OH243801 9.630 7.946 10.219 -0.1776 -0.1877 -0.0365 29076TIP3 H143802 9.646 8.025 10.167 1.8920 -0.6612 -0.2252 29076TIP3 H243803 9.668 7.965 10.305 -2.6883 0.2207 1.0782 29077TIP3 OH243804 1.546 6.169 4.195 0.3619 -0.0522 -0.2131 29077TIP3 H143805 1.522 6.082 4.230 1.7355 1.0441 4.0983 29077TIP3 H243806 1.606 6.150 4.123 -0.8662 -2.6210 -0.7152 29078TIP3 OH243807 6.245 10.677 2.494 0.4679 -0.0300 0.2368 29078TIP3 H143808 6.301 10.646 2.423 0.0552 0.2631 -0.2234 29078TIP3 H243809 6.280 10.634 2.572 1.0454 -0.2064 -0.1107 29079TIP3 OH243810 0.957 10.982 11.139 -0.4788 -0.5544 -0.0996 29079TIP3 H143811 0.930 11.016 11.054 -0.6005 0.4022 0.2976 29079TIP3 H243812 0.905 10.903 11.151 -1.5222 0.0804 -0.3029 29080TIP3 OH243813 7.042 1.961 1.839 0.8660 -0.1900 0.4580 29080TIP3 H143814 6.976 1.953 1.770 2.2290 -0.1637 -0.8998 29080TIP3 H243815 6.999 1.928 1.918 -0.4058 -1.1559 -0.6045 29081TIP3 OH243816 6.523 10.491 2.220 0.0777 0.0718 -0.3351 29081TIP3 H143817 6.495 10.571 2.265 0.9766 0.8927 -1.1767 29081TIP3 H243818 6.500 10.420 2.281 -0.2896 1.0037 0.6530 29082TIP3 OH243819 11.079 3.427 11.706 0.3786 -0.2163 -0.2274 29082TIP3 H143820 11.111 3.343 11.739 2.2043 0.3869 -0.3066 29082TIP3 H243821 11.133 3.492 11.751 -1.2976 0.9601 0.1647 29083TIP3 OH243822 7.967 3.972 1.597 -0.4087 0.6037 0.0425 29083TIP3 H143823 7.982 3.958 1.504 1.4739 -2.1352 0.6413 29083TIP3 H243824 8.050 4.008 1.630 0.7146 -2.8381 1.3317 29084TIP3 OH243825 8.208 4.184 2.075 -0.3498 0.0773 0.6267 29084TIP3 H143826 8.210 4.272 2.112 -0.5808 0.1252 0.5308 29084TIP3 H243827 8.291 4.144 2.101 0.0114 0.5225 0.1728 29085TIP3 OH243828 9.797 8.603 0.727 0.0346 0.3206 -0.0870 29085TIP3 H143829 9.800 8.663 0.653 -1.5132 0.5509 -0.0074 29085TIP3 H243830 9.704 8.585 0.740 0.3747 -1.1503 0.6583 29086TIP3 OH243831 5.015 8.039 11.170 -0.4051 -0.1284 -0.3447 29086TIP3 H143832 4.947 7.978 11.198 -0.3105 0.6618 1.8306 29086TIP3 H243833 4.993 8.061 11.080 -0.9867 -2.5860 -0.8840 29087TIP3 OH243834 2.255 6.435 0.234 0.3297 -0.6466 -0.1890 29087TIP3 H143835 2.161 6.429 0.216 -0.0376 -1.7390 1.8811 29087TIP3 H243836 2.278 6.352 0.275 1.3653 0.9848 2.8072 29088TIP3 OH243837 2.155 2.980 11.015 -0.0819 0.2350 -0.0209 29088TIP3 H143838 2.120 3.013 11.098 -0.2172 -0.3763 0.1739 29088TIP3 H243839 2.239 2.941 11.038 -0.5932 -0.8832 0.0309 29089TIP3 OH243840 11.444 4.184 3.491 0.1147 0.0257 0.6247 29089TIP3 H143841 11.440 4.223 3.404 0.7588 0.8343 0.9462 29089TIP3 H243842 11.386 4.238 3.545 0.1634 -0.1238 0.8303 29090TIP3 OH243843 2.325 9.793 3.236 -0.2448 0.7876 -0.3151 29090TIP3 H143844 2.328 9.707 3.194 -1.2991 0.5475 0.0674 29090TIP3 H243845 2.248 9.836 3.198 0.2711 1.5724 -0.5045 29091TIP3 OH243846 4.356 3.988 0.983 -0.0923 -0.1105 0.2781 29091TIP3 H143847 4.421 4.031 1.038 -0.5105 -1.8535 2.2541 29091TIP3 H243848 4.403 3.916 0.941 -0.4076 -0.5636 0.6780 29092TIP3 OH243849 11.447 8.300 8.470 0.1602 -0.5637 -0.5816 29092TIP3 H143850 11.522 8.348 8.506 -0.7410 -1.0592 2.2602 29092TIP3 H243851 11.447 8.321 8.377 1.6920 2.3806 -0.0419 29093TIP3 OH243852 9.143 5.516 9.182 0.0008 0.5679 0.0612 29093TIP3 H143853 9.200 5.504 9.258 1.8199 -2.7842 -1.6061 29093TIP3 H243854 9.070 5.456 9.197 1.4916 -1.8493 -1.6603 29094TIP3 OH243855 0.610 10.461 10.284 -0.3785 0.3236 -0.2565 29094TIP3 H143856 0.699 10.471 10.251 -0.6912 0.2348 -1.1448 29094TIP3 H243857 0.604 10.523 10.356 0.3304 0.4969 -0.3406 29095TIP3 OH243858 11.628 4.783 9.607 -0.5475 0.4001 -0.0708 29095TIP3 H143859 11.688 4.765 9.679 -0.6559 4.0672 1.1271 29095TIP3 H243860 11.677 4.757 9.529 0.1733 -2.2369 1.1497 29096TIP3 OH243861 10.109 9.192 9.555 -0.5120 -0.1589 0.7237 29096TIP3 H143862 10.060 9.244 9.491 -0.9735 0.4253 1.5345 29096TIP3 H243863 10.134 9.254 9.623 -0.2344 -0.8133 1.2334 29097TIP3 OH243864 10.729 6.173 1.786 0.0578 -0.3377 0.3853 29097TIP3 H143865 10.748 6.233 1.714 -1.2073 -0.0726 0.2565 29097TIP3 H243866 10.760 6.088 1.756 0.5371 -0.0221 -0.0234 29098TIP3 OH243867 11.827 9.423 3.258 0.3249 -0.0989 -0.5838 29098TIP3 H143868 11.785 9.506 3.281 1.2232 0.6400 -1.5372 29098TIP3 H243869 11.791 9.402 3.171 1.6478 0.3776 -1.2671 29099TIP3 OH243870 0.147 11.384 2.928 0.4663 -0.1123 0.2169 29099TIP3 H143871 0.225 11.370 2.876 0.7700 -1.9385 1.0964 29099TIP3 H243872 0.074 11.367 2.868 0.5959 2.8739 -0.9813 29100TIP3 OH243873 10.925 9.200 12.143 -0.8258 0.4558 0.5206 29100TIP3 H143874 10.841 9.176 12.183 -1.2780 -0.2467 -0.7898 29100TIP3 H243875 10.988 9.197 12.215 -2.0545 1.8923 1.7309 29101TIP3 OH243876 11.505 11.678 12.191 0.3872 0.2092 -0.5018 29101TIP3 H143877 11.573 11.738 12.220 -0.5659 2.2526 -2.1743 29101TIP3 H243878 11.536 11.644 12.107 0.0717 -0.1806 -0.4665 29102TIP3 OH243879 4.262 6.080 0.829 0.0081 0.1514 0.3876 29102TIP3 H143880 4.193 6.093 0.764 1.5381 -1.5251 -1.7346 29102TIP3 H243881 4.324 6.152 0.813 0.2442 -0.0997 0.1499 29103TIP3 OH243882 0.227 3.752 10.078 -0.1288 -0.1928 0.0922 29103TIP3 H143883 0.218 3.722 9.987 1.3465 -3.6005 0.9333 29103TIP3 H243884 0.177 3.690 10.130 1.9312 -0.4803 1.8807 29104TIP3 OH243885 3.135 2.549 0.210 0.0265 0.2824 0.0236 29104TIP3 H143886 3.226 2.543 0.237 -0.0632 1.2976 0.6077 29104TIP3 H243887 3.138 2.595 0.126 0.0730 0.0615 -0.0956 29105TIP3 OH243888 2.408 11.900 3.960 0.7629 -0.3773 -0.0814 29105TIP3 H143889 2.417 11.825 3.901 0.3946 -0.0144 -0.6079 29105TIP3 H243890 2.352 11.868 4.031 -0.7245 -0.1524 -1.1101 29106TIP3 OH243891 7.538 9.092 12.896 -0.2535 -0.3556 -0.0488 29106TIP3 H143892 7.484 9.122 12.969 0.8541 -0.5741 0.8947 29106TIP3 H243893 7.622 9.136 12.908 0.0094 -0.5234 -1.1046 29107TIP3 OH243894 11.433 2.876 3.612 -0.1052 -0.0854 -0.4562 29107TIP3 H143895 11.431 2.814 3.539 -1.7137 -1.2883 0.5531 29107TIP3 H243896 11.356 2.854 3.665 1.3270 0.3044 1.9481 29108TIP3 OH243897 2.052 11.289 12.958 0.2342 -0.0257 -0.0662 29108TIP3 H143898 1.984 11.318 12.897 -1.6493 -0.1856 1.8384 29108TIP3 H243899 2.134 11.320 12.919 -0.6397 -1.5351 -3.4809 29109TIP3 OH243900 10.526 10.822 12.500 0.2024 0.4782 -0.0480 29109TIP3 H143901 10.580 10.850 12.574 -0.3916 2.4714 -0.2911 29109TIP3 H243902 10.555 10.733 12.481 0.6846 0.0588 2.2810 29110TIP3 OH243903 0.966 10.518 12.814 0.0003 -0.2746 0.1524 29110TIP3 H143904 0.901 10.571 12.769 0.0930 0.2268 0.6004 29110TIP3 H243905 0.925 10.496 12.898 0.9438 1.2574 1.0519 29111TIP3 OH243906 8.719 2.104 11.232 -0.3247 0.3001 0.4833 29111TIP3 H143907 8.656 2.099 11.160 0.0530 0.7621 0.1165 29111TIP3 H243908 8.760 2.017 11.233 0.0605 0.4599 -0.2275 29112TIP3 OH243909 9.454 1.203 0.538 -0.2464 -0.4641 0.6757 29112TIP3 H143910 9.449 1.292 0.502 -0.5628 -0.8289 -0.2009 29112TIP3 H243911 9.365 1.185 0.568 0.0243 -0.1491 1.6865 29113TIP3 OH243912 4.404 2.252 0.225 0.5818 -0.3525 0.6417 29113TIP3 H143913 4.499 2.259 0.233 0.5085 0.3742 0.8770 29113TIP3 H243914 4.382 2.305 0.149 0.4126 -0.9432 0.2675 29114TIP3 OH243915 3.378 11.525 9.564 0.0225 -0.0424 0.2893 29114TIP3 H143916 3.388 11.618 9.582 0.1015 0.0752 -0.3375 29114TIP3 H243917 3.284 11.513 9.548 0.0163 -0.0689 0.3433 29115TIP3 OH243918 4.342 5.214 0.394 -0.4142 -0.5482 -0.0515 29115TIP3 H143919 4.360 5.155 0.467 -3.6779 1.7229 2.8675 29115TIP3 H243920 4.419 5.271 0.390 -0.4697 -0.2627 2.1384 29116TIP3 OH243921 3.326 1.400 3.857 0.5290 0.0534 -0.0957 29116TIP3 H143922 3.357 1.314 3.884 0.4670 0.2156 0.5103 29116TIP3 H243923 3.388 1.427 3.788 -0.6837 -1.3737 -1.8620 29117TIP3 OH243924 6.315 0.701 9.652 0.1500 -0.4819 -0.1806 29117TIP3 H143925 6.382 0.650 9.606 -1.5695 -1.8531 -1.2840 29117TIP3 H243926 6.265 0.635 9.701 -1.0165 0.3730 -0.1816 29118TIP3 OH243927 10.087 9.464 9.509 0.0830 -0.4046 -0.4987 29118TIP3 H143928 10.073 9.537 9.449 0.2097 -0.3745 -0.4922 29118TIP3 H243929 10.014 9.469 9.570 -0.3521 -0.7675 -0.9823 29119TIP3 OH243930 3.240 7.889 9.370 0.5905 0.6128 -0.6107 29119TIP3 H143931 3.310 7.850 9.422 0.5824 0.0088 -1.0467 29119TIP3 H243932 3.160 7.869 9.418 0.6592 0.8460 -0.3903 29120TIP3 OH243933 9.153 5.862 11.040 -0.0351 0.6662 -0.1833 29120TIP3 H143934 9.101 5.942 11.051 0.2152 0.6642 1.2526 29120TIP3 H243935 9.202 5.855 11.122 -0.7555 -1.4658 0.1150 29121TIP3 OH243936 5.499 5.720 9.464 0.3374 -0.0170 0.3290 29121TIP3 H143937 5.574 5.764 9.505 0.5380 0.4749 -0.5406 29121TIP3 H243938 5.452 5.789 9.418 -1.1181 -0.1807 1.4959 29122TIP3 OH243939 1.662 4.258 4.012 0.1613 -0.9470 -0.0346 29122TIP3 H143940 1.749 4.235 4.046 0.3080 -2.6002 -1.3906 29122TIP3 H243941 1.601 4.214 4.071 0.2578 -0.2980 0.5564 29123TIP3 OH243942 7.677 3.558 11.612 0.2269 -0.2498 -0.0624 29123TIP3 H143943 7.624 3.551 11.692 1.1913 0.0551 0.6208 29123TIP3 H243944 7.758 3.600 11.641 0.3494 0.4129 -1.3216 29124TIP3 OH243945 9.522 8.368 9.220 -0.0026 0.1791 -0.0405 29124TIP3 H143946 9.457 8.390 9.154 0.2726 -0.2065 -0.4451 29124TIP3 H243947 9.509 8.274 9.236 -0.2486 0.3236 0.6513 29125TIP3 OH243948 5.216 4.380 9.414 0.1207 0.0000 -0.1346 29125TIP3 H143949 5.183 4.330 9.488 -2.1914 0.5370 -0.7175 29125TIP3 H243950 5.266 4.451 9.454 -0.7955 0.0826 0.9241 29126TIP3 OH243951 9.304 7.207 2.354 -0.0317 0.1550 -0.0527 29126TIP3 H143952 9.357 7.184 2.278 0.7260 -2.1493 1.0725 29126TIP3 H243953 9.264 7.124 2.382 -2.8426 1.4857 0.2451 29127TIP3 OH243954 8.144 1.391 10.260 0.1015 -0.0371 -0.1118 29127TIP3 H143955 8.117 1.306 10.227 0.0397 0.3977 -1.2374 29127TIP3 H243956 8.213 1.419 10.200 -0.8695 1.3244 -0.6605 29128TIP3 OH243957 1.422 7.925 2.545 0.1628 -0.2490 0.0634 29128TIP3 H143958 1.363 7.946 2.618 -0.2890 -2.0273 0.2657 29128TIP3 H243959 1.500 7.977 2.562 -0.9391 1.4142 0.3262 29129TIP3 OH243960 6.138 3.749 4.429 -0.0965 -0.0745 -0.0424 29129TIP3 H143961 6.099 3.801 4.359 -0.3456 0.1562 0.2589 29129TIP3 H243962 6.063 3.705 4.470 0.1584 -1.0273 -0.5757 29130TIP3 OH243963 10.390 7.185 10.515 -0.3915 0.2471 0.1486 29130TIP3 H143964 10.376 7.239 10.437 -1.9012 0.7530 0.7239 29130TIP3 H243965 10.304 7.185 10.559 0.3556 -0.2334 1.6650 29131TIP3 OH243966 0.999 3.111 8.078 0.2148 0.4338 -0.4961 29131TIP3 H143967 1.018 3.042 8.014 -1.5938 -0.9693 0.3943 29131TIP3 H243968 1.075 3.112 8.136 0.0407 -1.2068 -0.2060 29132TIP3 OH243969 11.775 2.702 1.829 0.5339 0.6190 0.6656 29132TIP3 H143970 11.851 2.759 1.834 -0.0964 1.5553 -0.0909 29132TIP3 H243971 11.701 2.761 1.815 -0.5435 -0.1249 2.7179 29133TIP3 OH243972 6.784 1.702 9.850 0.3464 -0.6723 0.3526 29133TIP3 H143973 6.721 1.755 9.800 0.3337 1.2156 2.1818 29133TIP3 H243974 6.867 1.749 9.841 0.3975 -0.4292 1.7810 29134TIP3 OH243975 9.532 5.834 4.747 0.2266 0.1124 0.3301 29134TIP3 H143976 9.476 5.897 4.793 -0.1486 0.1069 -0.1069 29134TIP3 H243977 9.620 5.870 4.754 -0.0491 0.9249 -0.3014 29135TIP3 OH243978 2.091 11.606 3.379 0.3351 -0.1107 -0.3536 29135TIP3 H143979 2.099 11.626 3.473 0.9176 -0.8656 -0.2361 29135TIP3 H243980 2.095 11.692 3.336 -2.2635 0.5165 0.4331 29136TIP3 OH243981 8.942 10.133 10.737 0.4163 0.4590 0.2328 29136TIP3 H143982 9.015 10.072 10.739 1.5572 1.7353 -0.6303 29136TIP3 H243983 8.891 10.114 10.816 0.4127 -1.9363 -0.2809 29137TIP3 OH243984 1.548 2.870 10.481 -0.0010 0.1588 0.1923 29137TIP3 H143985 1.533 2.860 10.387 -1.6598 -0.5463 0.5027 29137TIP3 H243986 1.494 2.944 10.506 -0.8987 -0.7015 0.8673 29138TIP3 OH243987 9.046 11.121 0.776 0.2686 -0.6404 0.6298 29138TIP3 H143988 9.038 11.187 0.845 0.6153 -1.1399 1.1518 29138TIP3 H243989 9.139 11.099 0.775 0.1912 -0.9559 0.2984 29139TIP3 OH243990 5.876 9.600 9.596 0.2812 0.3718 0.2790 29139TIP3 H143991 5.788 9.598 9.560 -0.5583 0.5212 2.2301 29139TIP3 H243992 5.932 9.568 9.525 -1.4637 -0.8820 -0.5821 29140TIP3 OH243993 11.279 11.281 1.989 -0.4044 -0.7755 0.3059 29140TIP3 H143994 11.266 11.255 1.897 0.4359 -1.7627 0.4458 29140TIP3 H243995 11.291 11.375 1.986 -1.2094 -0.6806 -0.5052 29141TIP3 OH243996 10.541 11.013 11.578 0.3842 0.1320 0.2710 29141TIP3 H143997 10.571 10.922 11.571 -0.2365 -0.0997 0.4971 29141TIP3 H243998 10.447 11.008 11.564 0.2097 0.6179 1.1587 29142TIP3 OH243999 2.692 3.076 3.906 0.7992 0.1643 0.1097 29142TIP3 H144000 2.729 3.075 3.818 -0.9372 1.1890 -0.6728 29142TIP3 H244001 2.697 2.985 3.935 1.7460 -0.1204 -0.8718 29143TIP3 OH244002 8.998 10.810 12.919 0.0191 -0.2556 0.4665 29143TIP3 H144003 9.040 10.810 12.833 1.0640 -1.3159 0.9491 29143TIP3 H244004 8.916 10.858 12.906 -0.0884 -0.8372 -1.2418 29144TIP3 OH244005 5.087 11.737 2.080 0.2866 0.0157 -0.4849 29144TIP3 H144006 5.016 11.786 2.040 0.0970 -0.6766 -1.0108 29144TIP3 H244007 5.105 11.666 2.019 1.7883 0.4757 -0.6169 29145TIP3 OH244008 6.319 3.476 3.507 -0.5336 -0.0403 -0.3541 29145TIP3 H144009 6.240 3.485 3.453 -1.6977 -0.8411 1.1115 29145TIP3 H244010 6.360 3.562 3.505 -1.1270 0.2353 -1.6354 29146TIP3 OH244011 1.389 5.354 2.749 0.0303 0.2050 0.2318 29146TIP3 H144012 1.415 5.339 2.840 2.3249 -2.0995 -0.6653 29146TIP3 H244013 1.329 5.282 2.729 -0.2190 0.5226 -0.1919 29147TIP3 OH244014 9.499 8.469 0.719 -0.3023 0.6090 -0.4537 29147TIP3 H144015 9.486 8.393 0.776 -1.5341 1.2011 0.0955 29147TIP3 H244016 9.433 8.457 0.650 0.0464 0.7667 -0.8156 29148TIP3 OH244017 11.666 2.212 2.281 0.4550 0.9946 -0.2173 29148TIP3 H144018 11.598 2.279 2.292 -1.2002 -0.4609 -0.9516 29148TIP3 H244019 11.619 2.137 2.244 1.6109 -1.5912 3.0333 29149TIP3 OH244020 10.739 10.633 2.039 -0.4741 -0.4162 0.2827 29149TIP3 H144021 10.653 10.662 2.071 -0.3160 0.5620 -0.1646 29149TIP3 H244022 10.802 10.672 2.100 -0.3095 -0.6415 0.2576 29150TIP3 OH244023 8.585 0.517 2.643 -0.0931 0.3223 0.6743 29150TIP3 H144024 8.530 0.517 2.565 -1.1590 -0.3478 1.4058 29150TIP3 H244025 8.576 0.605 2.678 2.2589 1.4225 -1.1856 29151TIP3 OH244026 11.878 1.820 11.076 0.3999 0.3108 -0.2516 29151TIP3 H144027 11.951 1.759 11.084 1.4248 1.5354 0.1428 29151TIP3 H244028 11.920 1.906 11.067 -0.9959 1.0520 0.0431 29152TIP3 OH244029 5.479 3.036 4.069 0.2083 -0.5418 -0.1286 29152TIP3 H144030 5.521 3.108 4.021 -0.8600 -0.0007 -0.2839 29152TIP3 H244031 5.534 2.960 4.050 2.3476 0.5199 1.4004 29153TIP3 OH244032 10.668 5.457 4.519 -0.3224 0.2043 0.2457 29153TIP3 H144033 10.755 5.429 4.490 -0.5999 1.8602 -2.6327 29153TIP3 H244034 10.673 5.456 4.615 2.8356 0.1178 0.1956 29154TIP3 OH244035 8.375 6.228 12.714 -0.5620 0.4610 -0.4362 29154TIP3 H144036 8.323 6.206 12.791 -1.9191 0.4645 -1.3219 29154TIP3 H244037 8.389 6.145 12.669 0.3201 0.4425 -0.1345 29155TIP3 OH244038 5.839 4.359 3.116 -0.4666 -0.2716 -1.0614 29155TIP3 H144039 5.821 4.427 3.051 2.6316 1.0953 -0.6383 29155TIP3 H244040 5.779 4.378 3.188 0.6060 2.3992 -0.7514 29156TIP3 OH244041 9.761 1.770 9.531 0.0641 -0.3766 -0.5202 29156TIP3 H144042 9.738 1.678 9.548 1.2508 -0.5429 0.2840 29156TIP3 H244043 9.682 1.819 9.552 -0.2878 -1.1306 -0.0438 29157TIP3 OH244044 4.972 7.301 1.034 -0.1762 -0.2755 -0.1797 29157TIP3 H144045 5.027 7.361 0.983 1.4841 -0.9678 0.6986 29157TIP3 H244046 5.025 7.222 1.041 -1.7037 -1.3274 -0.0533 29158TIP3 OH244047 0.588 9.377 3.381 -0.3426 -0.2334 -0.3363 29158TIP3 H144048 0.532 9.424 3.444 0.1583 0.1818 -0.1977 29158TIP3 H244049 0.535 9.372 3.301 0.1814 1.9560 -0.8636 29159TIP3 OH244050 6.829 9.733 8.739 -0.6471 0.0494 0.6997 29159TIP3 H144051 6.827 9.640 8.718 -0.0297 0.6029 -2.1166 29159TIP3 H244052 6.912 9.765 8.703 -2.2703 2.2770 -1.3822 29160TIP3 OH244053 7.768 1.623 12.278 -0.7418 0.1531 -0.0118 29160TIP3 H144054 7.858 1.623 12.246 0.3995 2.0491 2.8288 29160TIP3 H244055 7.764 1.550 12.340 -0.5754 1.1106 1.1658 29161TIP3 OH244056 2.654 10.578 11.481 0.1997 0.2227 0.3560 29161TIP3 H144057 2.682 10.490 11.508 0.3957 0.5060 1.1129 29161TIP3 H244058 2.671 10.633 11.558 -0.9198 0.7196 0.2715 29162TIP3 OH244059 9.791 4.484 2.382 0.5649 0.5417 0.2734 29162TIP3 H144060 9.750 4.569 2.399 0.3801 0.3582 0.7968 29162TIP3 H244061 9.857 4.501 2.316 -0.3769 0.8469 -0.6186 29163TIP3 OH244062 0.121 2.255 8.698 -0.0585 -0.5886 -0.0222 29163TIP3 H144063 0.084 2.248 8.610 -0.4715 -1.5590 0.2243 29163TIP3 H244064 0.215 2.262 8.683 -0.1142 -0.8549 -0.5384 29164TIP3 OH244065 11.082 3.592 8.876 0.4379 0.1312 0.0541 29164TIP3 H144066 11.116 3.663 8.930 -1.6981 0.9875 0.3726 29164TIP3 H244067 11.021 3.635 8.816 -0.5900 -1.3617 -0.0182 29165TIP3 OH244068 2.115 3.604 0.323 0.7714 -0.4928 1.0612 29165TIP3 H144069 2.108 3.673 0.389 3.2343 -1.2646 2.2743 29165TIP3 H244070 2.192 3.629 0.271 -1.5574 0.5171 -2.1963 29166TIP3 OH244071 3.566 1.788 2.381 -0.1845 0.5997 -0.3462 29166TIP3 H144072 3.471 1.786 2.392 -0.1272 1.6015 0.5017 29166TIP3 H244073 3.601 1.747 2.459 0.0844 -0.0239 -0.7877 29167TIP3 OH244074 8.728 10.193 10.522 0.0822 -0.1065 0.2190 29167TIP3 H144075 8.645 10.195 10.570 0.1000 1.8360 0.2518 29167TIP3 H244076 8.788 10.145 10.579 -0.9119 -1.3030 0.3137 29168TIP3 OH244077 2.445 11.742 8.805 0.7439 0.4115 -0.0288 29168TIP3 H144078 2.423 11.833 8.786 -1.6409 0.4221 2.2355 29168TIP3 H244079 2.368 11.692 8.777 0.2650 -0.3683 2.4003 29169TIP3 OH244080 8.540 7.489 1.203 -0.1589 0.1525 0.2618 29169TIP3 H144081 8.624 7.502 1.158 -1.7705 1.9712 -2.5236 29169TIP3 H244082 8.529 7.569 1.255 -1.0658 0.9238 -1.0662 29170TIP3 OH244083 8.992 1.811 0.707 -0.6415 0.5444 -1.3262 29170TIP3 H144084 8.972 1.721 0.682 1.0260 0.0050 -0.8522 29170TIP3 H244085 9.013 1.855 0.625 -0.4023 0.2117 -1.4446 29171TIP3 OH244086 8.191 9.336 2.079 -0.1968 -0.6216 -0.1436 29171TIP3 H144087 8.105 9.362 2.044 -0.2311 -1.6968 -0.9063 29171TIP3 H244088 8.239 9.305 2.002 1.2890 0.9588 0.0887 29172TIP3 OH244089 1.115 1.484 11.195 -0.4846 -0.2974 0.0980 29172TIP3 H144090 1.045 1.550 11.198 1.5970 2.1452 -0.8206 29172TIP3 H244091 1.162 1.495 11.277 0.5345 0.2018 -0.5263 29173TIP3 OH244092 3.942 8.298 9.536 -0.1394 0.2169 -0.3907 29173TIP3 H144093 3.980 8.275 9.621 -1.9217 -0.9859 0.1479 29173TIP3 H244094 4.015 8.296 9.475 1.4235 2.2032 1.2482 29174TIP3 OH244095 2.385 5.969 12.497 -0.4081 0.1032 0.1441 29174TIP3 H144096 2.379 5.894 12.438 -3.8295 0.9573 -0.8804 29174TIP3 H244097 2.385 6.045 12.438 -2.2730 0.9452 1.1285 29175TIP3 OH244098 8.518 2.341 1.776 0.1096 -0.0501 -0.2651 29175TIP3 H144099 8.460 2.365 1.848 -0.0601 -0.4121 -0.2788 29175TIP3 H244100 8.471 2.272 1.729 0.6371 -0.4905 -0.1548 29176TIP3 OH244101 4.466 8.180 11.507 -0.0424 0.2364 -0.1787 29176TIP3 H144102 4.451 8.273 11.490 -1.8818 0.0847 0.4674 29176TIP3 H244103 4.408 8.134 11.446 0.6794 -0.5081 -0.3341 29177TIP3 OH244104 11.514 8.298 2.496 -0.4726 0.2302 -0.2789 29177TIP3 H144105 11.555 8.298 2.582 0.1738 -1.5887 -0.5434 29177TIP3 H244106 11.485 8.388 2.482 -4.7544 -0.1438 3.7764 29178TIP3 OH244107 6.499 2.119 12.221 -0.3426 -0.1403 -0.3804 29178TIP3 H144108 6.544 2.038 12.197 0.0814 -0.1398 0.3996 29178TIP3 H244109 6.495 2.117 12.316 0.1833 1.0381 -0.3160 29179TIP3 OH244110 4.097 3.909 11.341 0.3366 0.0199 0.1860 29179TIP3 H144111 4.026 3.935 11.399 -0.5423 1.5008 -1.4560 29179TIP3 H244112 4.121 3.821 11.370 -2.3151 -0.6237 0.6757 29180TIP3 OH244113 4.613 2.454 11.976 -0.2653 0.0862 0.9858 29180TIP3 H144114 4.578 2.409 12.053 1.0632 -2.7071 0.1288 29180TIP3 H244115 4.551 2.432 11.906 0.3955 -0.4759 0.5581 29181TIP3 OH244116 10.398 9.779 3.768 0.2366 0.1906 -0.1491 29181TIP3 H144117 10.328 9.839 3.743 0.3547 0.9127 1.1559 29181TIP3 H244118 10.416 9.800 3.860 3.7922 1.7696 -1.0051 29182TIP3 OH244119 6.628 8.508 11.951 -0.1819 0.0290 -0.2405 29182TIP3 H144120 6.581 8.556 12.018 1.1534 2.1849 -0.7515 29182TIP3 H244121 6.570 8.508 11.875 -0.4960 0.1870 0.0027 29183TIP3 OH244122 5.940 4.156 2.444 0.2498 -0.4251 -0.3040 29183TIP3 H144123 5.894 4.166 2.527 0.6630 2.4792 -0.3083 29183TIP3 H244124 6.028 4.130 2.468 -0.4706 -2.9332 -0.1144 29184TIP3 OH244125 9.748 0.819 9.115 0.2895 -0.6870 0.1559 29184TIP3 H144126 9.818 0.786 9.058 0.8860 0.4457 0.1896 29184TIP3 H244127 9.743 0.755 9.186 0.9054 -1.0840 -0.1452 29185TIP3 OH244128 8.346 8.420 0.438 -0.6795 -0.2651 -0.3298 29185TIP3 H144129 8.406 8.479 0.482 -0.0414 -0.9343 -0.2658 29185TIP3 H244130 8.404 8.361 0.388 -1.3314 -0.2383 -1.1444 29186TIP3 OH244131 8.612 7.031 12.497 0.4619 0.3502 -0.3059 29186TIP3 H144132 8.566 7.052 12.415 1.0614 -0.4593 -0.8664 29186TIP3 H244133 8.542 7.016 12.560 -0.0675 -0.8368 -1.1355 29187TIP3 OH244134 2.082 7.845 4.439 -0.4879 -0.2216 0.2715 29187TIP3 H144135 2.109 7.845 4.531 0.0925 1.6243 0.1297 29187TIP3 H244136 1.994 7.807 4.440 -1.1171 1.1634 1.7917 29188TIP3 OH244137 8.913 7.262 4.714 0.1079 0.1891 -0.3741 29188TIP3 H144138 8.902 7.207 4.791 -0.1296 0.6974 -0.0450 29188TIP3 H244139 8.837 7.242 4.660 0.7814 -0.9297 -0.9661 29189TIP3 OH244140 11.311 1.113 12.618 -0.8343 0.3137 0.4551 29189TIP3 H144141 11.366 1.190 12.634 1.6513 -1.2432 -0.0428 29189TIP3 H244142 11.364 1.057 12.561 -1.9736 -2.3755 1.8494 29190TIP3 OH244143 8.364 0.673 12.016 0.3347 0.5705 0.8654 29190TIP3 H144144 8.431 0.741 12.019 -0.6749 1.7129 -0.6791 29190TIP3 H244145 8.286 0.719 11.984 -1.5292 -0.4488 3.5924 29191TIP3 OH244146 9.755 1.870 11.264 0.1905 0.0716 -0.3158 29191TIP3 H144147 9.795 1.909 11.342 0.1582 -0.3934 -0.0632 29191TIP3 H244148 9.737 1.779 11.289 0.4604 -0.1678 -0.9657 29192TIP3 OH244149 8.184 8.275 0.604 0.1585 -0.5694 0.0041 29192TIP3 H144150 8.092 8.299 0.615 0.0035 -0.4960 -1.3168 29192TIP3 H244151 8.220 8.343 0.547 0.4765 -1.7214 -1.2405 29193TIP3 OH244152 4.753 0.831 0.789 -0.0189 -0.2108 -0.2700 29193TIP3 H144153 4.770 0.921 0.762 -1.7027 -0.2682 -1.6990 29193TIP3 H244154 4.707 0.839 0.873 -0.5937 0.3032 -0.6234 29194TIP3 OH244155 1.698 7.948 9.580 0.0134 0.1270 -0.4091 29194TIP3 H144156 1.652 8.016 9.630 0.1028 1.0380 -1.5329 29194TIP3 H244157 1.630 7.886 9.555 -1.0897 2.3627 -3.5825 29195TIP3 OH244158 3.388 11.657 9.111 0.4624 -0.3100 0.4334 29195TIP3 H144159 3.362 11.579 9.062 0.9336 -0.0418 -0.2526 29195TIP3 H244160 3.309 11.711 9.113 1.0157 0.6821 -1.9935 29196TIP3 OH244161 8.313 4.442 3.536 0.2083 0.2254 -0.2117 29196TIP3 H144162 8.311 4.390 3.455 0.2263 -0.1582 0.0304 29196TIP3 H244163 8.245 4.404 3.591 0.0711 0.6059 -0.1175 29197TIP3 OH244164 3.600 3.306 0.324 -0.3963 -0.0410 -0.0744 29197TIP3 H144165 3.604 3.212 0.343 -1.1275 -0.2024 -0.6531 29197TIP3 H244166 3.603 3.311 0.229 -1.5746 0.4396 -0.1057 29198TIP3 OH244167 8.151 2.607 0.574 -0.2546 -0.1083 0.2258 29198TIP3 H144168 8.093 2.532 0.587 -2.1848 1.2214 -0.3552 29198TIP3 H244169 8.092 2.681 0.557 1.6113 1.3510 -0.2341 29199TIP3 OH244170 4.111 1.316 2.974 0.0148 0.2853 -0.0402 29199TIP3 H144171 4.177 1.248 2.988 1.4317 1.5170 -0.5084 29199TIP3 H244172 4.161 1.393 2.948 -1.7455 0.5773 -3.0315 29200TIP3 OH244173 7.019 10.781 9.541 0.5406 -0.0296 0.0027 29200TIP3 H144174 7.053 10.752 9.626 -2.6471 -0.4043 1.2678 29200TIP3 H244175 6.924 10.786 9.553 -0.0363 -0.0283 -3.5484 29201TIP3 OH244176 0.740 8.197 9.615 -0.5253 0.2575 -0.8187 29201TIP3 H144177 0.661 8.175 9.566 -2.8954 0.5653 2.4922 29201TIP3 H244178 0.730 8.290 9.636 -0.0690 -0.0362 0.8581 29202TIP3 OH244179 5.091 2.643 8.708 0.4990 0.0326 0.0534 29202TIP3 H144180 5.122 2.674 8.623 -1.0072 -2.1842 -1.4000 29202TIP3 H244181 5.171 2.632 8.760 1.4929 1.0818 -1.1725 29203TIP3 OH244182 9.358 4.343 3.584 0.5642 0.0363 -0.4582 29203TIP3 H144183 9.357 4.415 3.648 -0.9651 -0.1028 -0.2864 29203TIP3 H244184 9.433 4.363 3.527 1.7324 0.3727 1.1154 29204TIP3 OH244185 5.577 7.944 0.119 -0.5805 -0.1467 0.2813 29204TIP3 H144186 5.663 7.972 0.149 -0.1508 0.0550 -1.0705 29204TIP3 H244187 5.557 7.866 0.171 -0.4528 0.8914 1.9579 29205TIP3 OH244188 1.236 5.383 4.715 -0.4223 0.2987 -0.4406 29205TIP3 H144189 1.226 5.474 4.742 -3.6681 -0.4580 1.4566 29205TIP3 H244190 1.314 5.353 4.761 -0.4840 1.5978 0.5775 29206TIP3 OH244191 0.559 0.494 8.137 -0.7488 0.2889 -0.2673 29206TIP3 H144192 0.569 0.461 8.227 0.7048 -2.3305 -1.2952 29206TIP3 H244193 0.477 0.457 8.107 -1.5713 1.7048 0.1271 29207TIP3 OH244194 3.776 7.531 10.758 -0.0454 0.2680 -0.1416 29207TIP3 H144195 3.862 7.492 10.775 -0.6271 -0.4683 1.2636 29207TIP3 H244196 3.726 7.462 10.714 0.3744 1.0393 -1.9086 29208TIP3 OH244197 2.527 7.848 11.782 -0.0132 -0.1840 -0.6291 29208TIP3 H144198 2.560 7.803 11.704 1.6500 0.6590 -0.4661 29208TIP3 H244199 2.552 7.791 11.855 2.2551 0.9789 -0.4075 29209TIP3 OH244200 10.852 10.841 9.503 -0.0752 0.2145 -0.1294 29209TIP3 H144201 10.912 10.771 9.479 0.1146 -0.2724 1.6560 29209TIP3 H244202 10.769 10.797 9.520 -1.1094 0.8990 -2.7757 29210TIP3 OH244203 10.083 10.860 0.370 -0.4356 -0.3532 -0.0503 29210TIP3 H144204 10.103 10.779 0.417 -0.0245 -0.2544 -0.0499 29210TIP3 H244205 10.153 10.920 0.395 -1.9431 0.7492 1.7059 29211TIP3 OH244206 5.652 3.613 9.560 0.3365 -0.4518 -0.3496 29211TIP3 H144207 5.633 3.561 9.481 -1.5852 -0.1378 -0.1399 29211TIP3 H244208 5.744 3.637 9.550 0.4681 -1.4021 -1.9167 29212TIP3 OH244209 9.310 11.181 0.391 0.2890 -1.1012 0.4829 29212TIP3 H144210 9.309 11.224 0.306 -2.5336 -0.0489 0.9377 29212TIP3 H244211 9.363 11.102 0.378 0.2438 -0.7864 -2.1159 29213TIP3 OH244212 9.841 10.698 3.494 -0.1983 -0.1327 -0.4360 29213TIP3 H144213 9.921 10.680 3.444 0.1923 0.6753 -0.1133 29213TIP3 H244214 9.846 10.791 3.515 -1.7264 0.1506 -1.2590 29214TIP3 OH244215 5.384 2.583 7.957 -0.0787 0.0067 -0.0983 29214TIP3 H144216 5.436 2.537 8.024 1.3453 0.7387 -0.6560 29214TIP3 H244217 5.384 2.675 7.986 1.1278 0.4503 -1.4172 29215TIP3 OH244218 3.108 3.950 0.494 1.2036 -0.3327 -0.1608 29215TIP3 H144219 3.169 3.878 0.507 0.9941 -0.3549 0.7799 29215TIP3 H244220 3.111 3.968 0.400 -1.2739 -3.8385 -1.1158 29216TIP3 OH244221 10.259 10.185 11.441 0.2065 0.5927 -0.1580 29216TIP3 H144222 10.323 10.158 11.507 1.8709 -0.3659 -2.0748 29216TIP3 H244223 10.236 10.105 11.395 0.7649 1.5027 -2.1335 29217TIP3 OH244224 5.018 11.662 3.310 -0.5461 -0.3095 -0.0761 29217TIP3 H144225 5.108 11.686 3.332 -0.2089 -0.7138 -0.9413 29217TIP3 H244226 4.986 11.736 3.258 -0.4874 -0.4480 -0.3121 29218TIP3 OH244227 3.545 10.525 1.634 0.5704 -0.1007 -0.0533 29218TIP3 H144228 3.517 10.457 1.573 -0.4535 -0.3107 0.6310 29218TIP3 H244229 3.565 10.477 1.715 0.8550 0.2978 0.1159 29219TIP3 OH244230 6.613 0.203 8.123 -0.3373 -0.3474 0.3240 29219TIP3 H144231 6.525 0.170 8.107 0.1702 -2.2129 1.0897 29219TIP3 H244232 6.658 0.131 8.168 1.6030 0.5099 -0.1240 29220TIP3 OH244233 0.776 3.805 9.057 -0.2363 -0.5067 -0.9101 29220TIP3 H144234 0.801 3.886 9.102 -0.2762 -0.6400 -0.6453 29220TIP3 H244235 0.737 3.834 8.975 -1.0852 -0.2261 -0.4151 29221TIP3 OH244236 7.780 6.893 10.515 0.3042 -0.2453 0.0019 29221TIP3 H144237 7.746 6.895 10.604 1.1944 -1.6397 0.4222 29221TIP3 H244238 7.789 6.985 10.490 -0.7359 0.1630 1.0262 29222TIP3 OH244239 4.223 4.587 12.703 0.1865 -0.3858 -0.5519 29222TIP3 H144240 4.130 4.600 12.724 0.1904 2.2633 -1.7364 29222TIP3 H244241 4.269 4.643 12.765 0.9849 -1.2954 -0.3070 29223TIP3 OH244242 2.911 6.461 3.533 -0.0797 0.2427 -0.6537 29223TIP3 H144243 3.003 6.461 3.559 -0.1880 -0.4939 -0.2297 29223TIP3 H244244 2.872 6.387 3.581 -1.1410 1.2151 0.0582 29224TIP3 OH244245 3.753 3.324 11.381 -0.2489 -0.5214 -0.0302 29224TIP3 H144246 3.694 3.297 11.452 -0.9904 -0.1768 -0.5013 29224TIP3 H244247 3.697 3.372 11.320 0.9989 2.0143 0.7059 29225TIP3 OH244248 7.001 2.518 11.003 0.2544 0.3366 0.5614 29225TIP3 H144249 7.039 2.441 10.961 -1.8819 -0.2534 -0.4539 29225TIP3 H244250 6.977 2.488 11.091 -0.0321 -0.0044 0.3717 29226TIP3 OH244251 0.747 1.854 12.731 0.0699 0.4198 -0.8499 29226TIP3 H144252 0.750 1.899 12.646 -0.0614 0.7286 -0.6935 29226TIP3 H244253 0.709 1.768 12.711 -2.1063 1.3042 -0.7719 29227TIP3 OH244254 10.074 0.191 1.522 0.2056 -0.4410 0.1618 29227TIP3 H144255 10.133 0.143 1.580 -0.2896 -0.1771 0.8928 29227TIP3 H244256 10.132 0.241 1.464 0.6942 0.0089 1.0281 29228TIP3 OH244257 2.040 4.926 4.798 -0.0761 -0.2651 0.9049 29228TIP3 H144258 2.063 4.927 4.705 0.6942 0.2705 1.0956 29228TIP3 H244259 1.950 4.893 4.799 -0.6299 1.0941 -0.1489 29229TIP3 OH244260 2.866 5.838 3.160 0.4255 -0.2429 -0.1209 29229TIP3 H144261 2.944 5.888 3.184 1.2807 -2.2661 1.5263 29229TIP3 H244262 2.850 5.780 3.234 -2.3359 -0.3212 -0.6636 29230TIP3 OH244263 7.403 3.051 4.369 -0.0296 -0.7456 -0.4945 29230TIP3 H144264 7.406 2.983 4.436 -1.8615 -0.7211 -0.3575 29230TIP3 H244265 7.372 3.129 4.414 -2.1088 -0.9418 -1.4945 29231TIP3 OH244266 11.353 1.257 11.052 -0.4313 0.2533 0.3273 29231TIP3 H144267 11.391 1.236 10.967 -0.2473 -1.3623 0.7744 29231TIP3 H244268 11.427 1.290 11.104 -0.2157 -0.2023 0.3166 29232TIP3 OH244269 7.046 7.725 11.713 0.2717 0.1290 -0.0216 29232TIP3 H144270 7.111 7.794 11.702 1.0136 -0.7359 -1.3737 29232TIP3 H244271 7.096 7.643 11.710 -0.7366 -0.5127 0.1075 29233TIP3 OH244272 1.957 11.025 12.414 0.5511 -0.2558 0.0474 29233TIP3 H144273 1.988 10.978 12.336 0.9686 0.2591 -0.1030 29233TIP3 H244274 1.951 10.958 12.481 -0.2434 -0.7942 -0.5454 29234TIP3 OH244275 6.310 11.898 10.266 -0.5005 0.3070 -0.3154 29234TIP3 H144276 6.271 11.817 10.300 0.2780 0.5825 1.3222 29234TIP3 H244277 6.263 11.968 10.312 0.5645 0.6916 0.2311 29235TIP3 OH244278 2.655 3.437 2.541 0.0433 -0.2348 -0.3560 29235TIP3 H144279 2.627 3.434 2.450 0.0711 -0.9800 -0.3465 29235TIP3 H244280 2.582 3.399 2.590 -0.8133 1.9771 0.1638 29236TIP3 OH244281 7.338 0.009 8.663 0.1070 -0.0293 -0.0923 29236TIP3 H144282 7.364 0.016 8.572 2.0114 2.1503 0.5296 29236TIP3 H244283 7.256 0.059 8.669 0.2335 0.2254 -0.5100 29237TIP3 OH244284 11.841 2.904 10.728 0.1194 -0.5257 0.2660 29237TIP3 H144285 11.895 2.972 10.688 0.7618 -2.0750 -1.6477 29237TIP3 H244286 11.830 2.838 10.659 0.3676 -2.8528 2.3004 29238TIP3 OH244287 8.722 9.504 2.916 -0.3109 -0.0580 0.4134 29238TIP3 H144288 8.646 9.462 2.956 -0.6261 -1.0942 -1.1564 29238TIP3 H244289 8.693 9.594 2.900 -0.8073 -0.1346 0.8676 29239TIP3 OH244290 8.638 2.806 3.061 0.7847 0.5512 0.1837 29239TIP3 H144291 8.731 2.819 3.043 1.1481 -0.9549 0.8697 29239TIP3 H244292 8.628 2.711 3.072 -0.7439 0.7326 0.6124 29240TIP3 OH244293 7.940 10.350 3.362 0.3458 -0.6909 0.3090 29240TIP3 H144294 7.978 10.434 3.334 -0.4133 -0.4463 -0.0118 29240TIP3 H244295 8.015 10.291 3.367 0.7094 -0.3472 -0.8047 29241TIP3 OH244296 8.539 9.924 2.339 -0.0599 0.7532 -0.5338 29241TIP3 H144297 8.582 9.952 2.420 0.3831 -0.6020 -0.2856 29241TIP3 H244298 8.539 10.003 2.284 1.6218 1.1129 -0.0679 29242TIP3 OH244299 0.787 4.998 1.316 -0.0924 0.7911 -1.3314 29242TIP3 H144300 0.790 5.019 1.223 1.2482 -0.0358 -1.4977 29242TIP3 H244301 0.869 5.033 1.351 -0.6796 1.2771 -0.4114 29243TIP3 OH244302 9.867 5.893 4.222 -0.3555 -0.0791 0.8766 29243TIP3 H144303 9.820 5.813 4.247 -2.1112 0.1102 -1.4560 29243TIP3 H244304 9.803 5.963 4.231 -0.2565 0.3653 -1.2173 29244TIP3 OH244305 0.723 7.075 4.284 0.6619 -0.1729 -0.2612 29244TIP3 H144306 0.801 7.027 4.313 0.8288 -1.2304 -2.3249 29244TIP3 H244307 0.752 7.125 4.208 -0.4802 0.1227 -0.5174 29245TIP3 OH244308 3.944 0.018 10.091 -0.2014 0.9755 -0.0146 29245TIP3 H144309 3.988 -0.035 10.158 0.8996 0.5002 -1.0672 29245TIP3 H244310 3.992 0.101 10.091 -0.3590 1.0664 -0.0337 29246TIP3 OH244311 9.501 10.346 1.645 0.1175 0.3420 0.2654 29246TIP3 H144312 9.547 10.325 1.564 -0.3686 -0.4896 0.1932 29246TIP3 H244313 9.460 10.432 1.629 2.6966 1.7666 0.8043 29247TIP3 OH244314 9.806 8.474 12.254 -0.4342 -0.3506 0.1517 29247TIP3 H144315 9.744 8.410 12.219 0.4494 -1.3391 0.3349 29247TIP3 H244316 9.791 8.473 12.348 -0.7207 0.0455 0.1118 29248TIP3 OH244317 6.151 10.596 1.081 0.5590 -0.1235 -0.7229 29248TIP3 H144318 6.122 10.522 1.134 0.3653 0.8008 0.5090 29248TIP3 H244319 6.074 10.622 1.031 0.4177 -0.2741 -0.5849 29249TIP3 OH244320 4.600 7.054 11.986 0.4471 -0.4704 0.1373 29249TIP3 H144321 4.672 7.083 11.930 -0.2412 0.0804 -0.4888 29249TIP3 H244322 4.532 7.120 11.974 0.0232 -0.7070 1.1133 29250TIP3 OH244323 8.667 3.842 0.643 -0.2789 -0.2234 0.3987 29250TIP3 H144324 8.579 3.854 0.678 -0.3088 -1.0643 0.6147 29250TIP3 H244325 8.661 3.764 0.588 0.0765 0.3323 -0.4708 29251TIP3 OH244326 8.355 0.956 3.424 0.0737 -0.4702 -0.0638 29251TIP3 H144327 8.405 1.019 3.372 0.2927 -0.4722 0.1390 29251TIP3 H244328 8.267 0.960 3.388 0.2147 -0.4509 -0.4151 29252TIP3 OH244329 7.826 2.704 3.204 -0.3588 0.4219 0.3837 29252TIP3 H144330 7.893 2.649 3.163 -1.3597 -0.4801 -0.0969 29252TIP3 H244331 7.791 2.651 3.274 -1.6427 0.2481 -0.3589 29253TIP3 OH244332 9.699 6.591 10.473 0.4999 -0.1499 -0.0707 29253TIP3 H144333 9.694 6.513 10.529 2.9151 0.1492 0.6853 29253TIP3 H244334 9.653 6.659 10.522 0.7396 -0.4240 0.5426 29254TIP3 OH244335 7.842 11.708 8.476 0.3124 0.3496 -0.5169 29254TIP3 H144336 7.856 11.787 8.424 -0.0065 1.5668 1.1556 29254TIP3 H244337 7.822 11.640 8.412 1.0417 1.5103 -2.0368 29255TIP3 OH244338 2.129 8.099 3.470 -0.9566 -0.0945 0.1000 29255TIP3 H144339 2.095 8.158 3.403 -0.9513 1.0969 1.1038 29255TIP3 H244340 2.055 8.044 3.494 -0.5343 -1.7375 -2.0578 29256TIP3 OH244341 7.654 11.698 2.795 -0.3194 0.2615 -0.0339 29256TIP3 H144342 7.584 11.677 2.734 -0.4286 -0.4212 0.3156 29256TIP3 H244343 7.702 11.770 2.753 -0.5216 -0.0473 -0.8087 29257TIP3 OH244344 7.104 11.656 3.259 -0.2694 0.6101 -0.0971 29257TIP3 H144345 7.061 11.652 3.174 0.3138 -1.8846 -0.3493 29257TIP3 H244346 7.039 11.619 3.320 -0.9383 2.9685 0.7379 29258TIP3 OH244347 5.826 6.505 9.137 0.1573 0.0047 0.6253 29258TIP3 H144348 5.910 6.549 9.151 1.3140 -2.3869 1.6089 29258TIP3 H244349 5.816 6.504 9.042 1.7237 -0.5144 0.4404 29259TIP3 OH244350 5.199 10.852 3.844 0.2781 -0.1471 -0.0190 29259TIP3 H144351 5.110 10.818 3.838 -0.0783 0.7811 -0.0903 29259TIP3 H244352 5.216 10.858 3.938 0.1058 0.0758 -0.0011 29260TIP3 OH244353 8.254 6.290 11.280 0.6526 -0.1611 -0.1393 29260TIP3 H144354 8.172 6.297 11.330 0.6434 -1.2278 -0.0027 29260TIP3 H244355 8.289 6.204 11.302 -0.2581 -1.4973 -3.3144 29261TIP3 OH244356 4.739 8.605 10.423 -0.0181 -0.2886 0.1080 29261TIP3 H144357 4.754 8.515 10.451 -0.2564 -0.0686 0.9797 29261TIP3 H244358 4.686 8.643 10.493 -0.9398 0.1913 -0.8185 29262TIP3 OH244359 5.380 6.119 1.813 0.0712 -0.2358 -0.4089 29262TIP3 H144360 5.391 6.205 1.856 -0.2298 -0.9146 1.0826 29262TIP3 H244361 5.455 6.068 1.844 -0.8484 -1.1503 0.3714 29263TIP3 OH244362 6.317 6.517 8.935 -0.3279 0.4294 0.0179 29263TIP3 H144363 6.390 6.482 8.884 1.3802 0.6548 2.1315 29263TIP3 H244364 6.357 6.584 8.991 -1.7093 -0.7137 2.5697 29264TIP3 OH244365 5.360 10.288 3.024 -0.7352 0.4927 -0.1078 29264TIP3 H144366 5.452 10.272 3.045 -0.8099 0.5308 0.2568 29264TIP3 H244367 5.316 10.206 3.043 -0.9034 0.7148 0.4958 29265TIP3 OH244368 9.082 0.022 11.336 -0.0959 -0.0212 -0.5039 29265TIP3 H144369 9.140 0.028 11.260 0.7748 -2.4172 -0.1039 29265TIP3 H244370 9.102 0.101 11.387 0.5833 0.7274 -1.8539 29266TIP3 OH244371 10.182 11.762 0.513 0.1944 -0.0109 -0.2820 29266TIP3 H144372 10.206 11.735 0.601 1.1239 0.9421 -0.2163 29266TIP3 H244373 10.265 11.774 0.467 -0.2125 1.0026 -0.8077 29267TIP3 OH244374 10.272 2.250 0.238 0.2712 -0.3875 -0.0638 29267TIP3 H144375 10.332 2.286 0.172 -0.0959 0.9973 0.3385 29267TIP3 H244376 10.330 2.213 0.305 0.6498 -1.0083 -0.7170 29268TIP3 OH244377 10.979 7.129 2.744 0.0975 0.2413 -0.5315 29268TIP3 H144378 10.962 7.151 2.836 -0.8205 -1.5744 -0.2235 29268TIP3 H244379 11.027 7.046 2.747 -0.4604 -0.1439 -1.7039 29269TIP3 OH244380 4.994 0.449 0.807 -0.4271 -0.6456 -0.4247 29269TIP3 H144381 4.911 0.490 0.785 0.0041 0.1486 -0.5939 29269TIP3 H244382 5.020 0.403 0.728 0.1831 0.6234 -0.9884 29270TIP3 OH244383 6.008 1.851 12.429 0.2510 -0.3390 0.2129 29270TIP3 H144384 6.050 1.771 12.461 1.0168 -0.5483 -1.2148 29270TIP3 H244385 6.064 1.922 12.460 2.6998 -0.6821 -2.9011 29271TIP3 OH244386 1.113 8.502 2.572 -0.9767 -0.2391 -0.1879 29271TIP3 H144387 1.148 8.563 2.637 -3.1083 2.0007 -0.9880 29271TIP3 H244388 1.044 8.454 2.618 -1.0469 -0.1857 -0.2376 29272TIP3 OH244389 7.599 2.786 4.414 -0.2169 -0.1949 -0.5294 29272TIP3 H144390 7.654 2.773 4.491 0.6867 0.0309 -1.1226 29272TIP3 H244391 7.510 2.763 4.444 0.0386 0.3442 0.6972 29273TIP3 OH244392 8.128 0.861 8.757 0.3030 -0.1550 0.2256 29273TIP3 H144393 8.049 0.866 8.811 0.1462 1.3737 -0.1037 29273TIP3 H244394 8.101 0.810 8.680 -0.0539 -0.5426 0.6022 29274TIP3 OH244395 9.972 9.195 4.276 -1.0831 1.4849 -0.2436 29274TIP3 H144396 9.919 9.163 4.350 2.0879 -2.5060 0.6866 29274TIP3 H244397 10.055 9.220 4.316 -0.8564 3.8980 -2.0426 29275TIP3 OH244398 10.892 10.684 1.812 0.2329 -0.2268 0.1867 29275TIP3 H144399 10.856 10.654 1.895 1.0448 -0.9632 0.2884 29275TIP3 H244400 10.831 10.649 1.746 -1.3666 1.7868 0.5135 29276TIP3 OH244401 4.121 9.468 12.589 0.4252 0.0740 -0.0573 29276TIP3 H144402 4.143 9.431 12.675 -2.0528 -2.0580 -0.2347 29276TIP3 H244403 4.154 9.404 12.526 -0.1451 0.2835 -0.5768 29277TIP3 OH244404 9.588 6.824 0.127 -0.9420 0.2268 -0.0251 29277TIP3 H144405 9.555 6.762 0.192 0.8950 -0.8428 -0.0360 29277TIP3 H244406 9.656 6.873 0.173 0.5723 -0.7209 -1.1454 29278TIP3 OH244407 10.497 9.307 0.850 -0.2410 -0.3731 -0.2229 29278TIP3 H144408 10.588 9.328 0.870 -0.1221 -1.1075 0.0605 29278TIP3 H244409 10.462 9.386 0.811 -0.1293 0.6789 1.7222 29279TIP3 OH244410 1.062 1.647 9.197 -0.1725 -0.4397 0.3993 29279TIP3 H144411 1.147 1.654 9.242 1.0032 2.8153 -1.9710 29279TIP3 H244412 1.053 1.729 9.149 -3.5584 -1.7118 -1.4986 29280TIP3 OH244413 5.486 10.486 11.402 -0.5969 -0.0865 0.5405 29280TIP3 H144414 5.569 10.440 11.411 -0.5043 -0.0606 -0.1818 29280TIP3 H244415 5.422 10.418 11.381 -0.7915 -0.1281 1.2466 29281TIP3 OH244416 1.611 8.569 9.367 0.0256 -0.5707 -0.0258 29281TIP3 H144417 1.613 8.509 9.293 0.6723 0.5481 -0.9422 29281TIP3 H244418 1.652 8.520 9.439 0.2144 -1.3311 -0.6429 29282TIP3 OH244419 4.071 10.004 2.044 -0.7798 -0.1073 0.0353 29282TIP3 H144420 4.112 10.082 2.006 -2.3317 -0.0069 -1.5366 29282TIP3 H244421 4.025 10.037 2.121 0.2931 0.1372 0.5941 29283TIP3 OH244422 7.896 2.895 8.919 -0.1614 0.2803 0.4958 29283TIP3 H144423 7.865 2.812 8.881 -1.2404 0.7591 0.2628 29283TIP3 H244424 7.815 2.942 8.939 0.4330 0.8265 1.6465 29284TIP3 OH244425 3.959 4.657 11.801 -0.0093 0.1186 0.6900 29284TIP3 H144426 3.900 4.668 11.727 0.7928 0.6446 0.1157 29284TIP3 H244427 3.991 4.567 11.793 -1.2159 -0.3813 1.3749 29285TIP3 OH244428 4.022 2.611 2.804 -0.9129 0.3220 -0.0582 29285TIP3 H144429 3.981 2.535 2.844 -1.8293 0.9457 0.2174 29285TIP3 H244430 4.040 2.584 2.714 -0.9986 -0.2976 0.1072 29286TIP3 OH244431 9.365 6.345 8.924 0.3831 0.6246 0.0990 29286TIP3 H144432 9.280 6.350 8.967 0.3174 0.9003 -0.0647 29286TIP3 H244433 9.427 6.334 8.996 -0.0116 -2.6512 0.1183 29287TIP3 OH244434 0.506 4.472 3.243 -0.7626 0.8644 -0.1668 29287TIP3 H144435 0.556 4.483 3.324 0.6780 1.1643 -1.0537 29287TIP3 H244436 0.423 4.432 3.271 -0.4272 1.2369 1.4730 29288TIP3 OH244437 3.628 2.561 1.809 -0.5102 0.5097 0.3508 29288TIP3 H144438 3.684 2.504 1.863 -1.1746 -1.8147 -1.2937 29288TIP3 H244439 3.541 2.552 1.847 -0.3561 1.6978 1.0236 29289TIP3 OH244440 9.283 1.866 0.004 -0.2240 -0.2373 -0.1426 29289TIP3 H144441 9.260 1.876 0.096 -0.1024 -0.4693 -0.0865 29289TIP3 H244442 9.341 1.790 0.002 0.2236 0.1081 -0.3387 29290TIP3 OH244443 1.123 8.233 2.172 0.0477 0.0276 0.1915 29290TIP3 H144444 1.145 8.243 2.079 0.3313 1.4972 0.4016 29290TIP3 H244445 1.131 8.139 2.187 -0.2192 -0.2714 -1.3193 29291TIP3 OH244446 8.521 7.056 4.292 -0.2629 -0.5393 0.0300 29291TIP3 H144447 8.541 7.046 4.385 -1.9363 0.7020 0.5833 29291TIP3 H244448 8.461 6.984 4.273 1.0072 -1.5101 -0.4336 29292TIP3 OH244449 5.008 0.837 10.034 -0.2737 -0.0786 0.8154 29292TIP3 H144450 5.086 0.892 10.041 -0.0561 0.1226 -1.9888 29292TIP3 H244451 4.938 0.897 10.009 -0.3160 -0.7920 -0.9764 29293TIP3 OH244452 0.571 2.136 11.326 0.4493 0.3287 0.2443 29293TIP3 H144453 0.627 2.058 11.326 -0.6727 -0.5645 2.1220 29293TIP3 H244454 0.625 2.204 11.288 2.5679 -0.6721 1.2647 29294TIP3 OH244455 7.645 9.341 10.472 0.5443 0.5179 0.1475 29294TIP3 H144456 7.583 9.333 10.544 -0.4364 -0.1034 -0.7474 29294TIP3 H244457 7.594 9.380 10.401 0.4953 -2.0975 -1.3706 29295TIP3 OH244458 9.259 8.386 2.527 0.5312 0.0242 -0.4284 29295TIP3 H144459 9.281 8.319 2.592 -0.5969 -1.2396 -1.2824 29295TIP3 H244460 9.175 8.422 2.558 1.1903 1.1642 0.0920 29296TIP3 OH244461 5.454 8.471 4.149 0.2335 -0.2558 0.0390 29296TIP3 H144462 5.514 8.458 4.222 -0.4994 1.9170 1.1318 29296TIP3 H244463 5.491 8.544 4.100 0.5208 -1.4526 -1.6307 29297TIP3 OH244464 11.723 10.908 12.736 -0.6576 0.1465 -0.5771 29297TIP3 H144465 11.814 10.902 12.767 -0.9336 1.3159 0.5243 29297TIP3 H244466 11.728 10.965 12.659 -0.4184 -0.0315 -0.6944 29298TIP3 OH244467 3.377 9.083 0.179 0.1642 -0.1171 -0.3502 29298TIP3 H144468 3.401 9.079 0.271 -0.4956 2.9993 0.0951 29298TIP3 H244469 3.439 9.025 0.135 2.2114 0.2984 1.7710 29299TIP3 OH244470 6.034 1.668 10.851 0.3209 -0.5225 0.2752 29299TIP3 H144471 6.049 1.707 10.937 1.3859 0.3414 -0.2718 29299TIP3 H244472 6.066 1.734 10.790 -1.8117 -0.4573 -0.8685 29300TIP3 OH244473 3.028 1.089 1.073 0.2705 -0.2547 0.2063 29300TIP3 H144474 3.030 1.116 0.981 0.3261 -1.0983 -0.0520 29300TIP3 H244475 3.105 1.033 1.083 -0.6740 -1.5836 0.3016 29301TIP3 OH244476 3.830 3.783 2.329 0.1811 -0.1087 -0.3584 29301TIP3 H144477 3.887 3.858 2.314 -1.2011 0.8742 -1.0420 29301TIP3 H244478 3.838 3.764 2.422 -0.3028 1.6640 0.0810 29302TIP3 OH244479 0.810 5.324 8.675 0.4320 0.2748 0.6047 29302TIP3 H144480 0.870 5.250 8.665 0.3279 0.4569 -2.4106 29302TIP3 H244481 0.729 5.286 8.709 0.6792 -0.8640 -0.0449 29303TIP3 OH244482 0.148 8.374 12.906 -0.4069 -0.7722 0.3015 29303TIP3 H144483 0.057 8.397 12.887 -0.1251 0.3229 0.1846 29303TIP3 H244484 0.147 8.343 12.996 -0.8932 -0.7652 0.3004 29304TIP3 OH244485 11.695 9.916 12.877 0.6345 -0.2511 -0.0099 29304TIP3 H144486 11.651 9.922 12.962 0.9787 -1.7832 0.3067 29304TIP3 H244487 11.785 9.890 12.899 0.5157 -1.4538 -0.8592 29305TIP3 OH244488 6.936 0.201 4.261 0.3713 0.6232 -0.0598 29305TIP3 H144489 6.994 0.174 4.332 -0.2398 1.7008 0.8820 29305TIP3 H244490 6.904 0.287 4.287 1.7601 2.0313 -2.6526 29306TIP3 OH244491 8.642 0.549 3.635 -0.5351 -0.4605 0.1867 29306TIP3 H144492 8.722 0.602 3.630 -0.9090 0.0333 -1.1435 29306TIP3 H244493 8.575 0.609 3.666 -0.8842 -0.2235 -0.9808 29307TIP3 OH244494 9.550 6.500 9.623 -0.2073 1.0660 0.8616 29307TIP3 H144495 9.623 6.512 9.562 -0.4643 -0.2700 0.2446 29307TIP3 H244496 9.542 6.583 9.669 1.2235 1.4699 0.4088 29308TIP3 OH244497 9.152 1.209 8.109 -0.3123 -0.7624 0.2242 29308TIP3 H144498 9.215 1.264 8.063 1.1334 0.2344 3.1200 29308TIP3 H244499 9.161 1.123 8.068 0.3555 0.1764 -1.7301 29309TIP3 OH244500 5.853 1.751 10.097 0.4468 1.1187 0.4802 29309TIP3 H144501 5.801 1.683 10.140 0.4951 0.7045 -0.0955 29309TIP3 H244502 5.943 1.729 10.119 0.4770 0.8512 0.0871 29310TIP3 OH244503 3.190 5.093 1.374 0.1958 0.3206 0.1723 29310TIP3 H144504 3.106 5.075 1.331 -0.5910 -0.3498 1.9235 29310TIP3 H244505 3.255 5.060 1.312 -0.5829 3.3576 -2.5554 29311TIP3 OH244506 4.718 7.359 1.150 -0.2513 0.3625 -0.0058 29311TIP3 H144507 4.760 7.390 1.230 1.8461 -1.1695 -0.4172 29311TIP3 H244508 4.791 7.337 1.092 -1.6968 -0.0892 -1.7398 29312TIP3 OH244509 7.101 0.907 3.731 0.0643 0.3602 0.1506 29312TIP3 H144510 7.030 0.940 3.675 1.2943 1.2489 -0.9304 29312TIP3 H244511 7.159 0.860 3.672 0.3267 -0.4917 1.0527 29313TIP3 OH244512 7.039 -0.009 0.769 -0.0068 -0.6305 0.1088 29313TIP3 H144513 7.105 0.058 0.754 -0.2442 0.1392 2.0998 29313TIP3 H244514 7.040 -0.023 0.864 -1.3283 -2.0404 -0.0298 29314TIP3 OH244515 2.149 7.283 11.188 0.1136 -0.4602 -0.3005 29314TIP3 H144516 2.217 7.222 11.218 0.1926 -0.3966 -0.3477 29314TIP3 H244517 2.169 7.365 11.233 -2.1766 -1.4026 2.7216 29315TIP3 OH244518 0.583 6.330 3.956 0.1467 0.1479 0.8825 29315TIP3 H144519 0.520 6.397 3.930 -1.0129 -1.3970 -0.5429 29315TIP3 H244520 0.584 6.333 4.051 -2.1764 0.1905 0.9613 29316TIP3 OH244521 0.774 9.032 0.006 -0.5935 0.2352 -0.0427 29316TIP3 H144522 0.730 9.012 0.089 0.9625 0.6226 0.9079 29316TIP3 H244523 0.848 8.971 0.003 0.2499 1.2570 -0.4043 29317TIP3 OH244524 0.705 1.547 0.200 0.3232 -0.2124 -0.5826 29317TIP3 H144525 0.743 1.630 0.174 1.0807 -0.3101 0.1801 29317TIP3 H244526 0.615 1.551 0.169 0.3316 0.9201 -0.4887 29318TIP3 OH244527 10.773 6.552 1.202 0.4885 0.0155 -0.5516 29318TIP3 H144528 10.800 6.622 1.142 -0.6991 1.0246 0.0598 29318TIP3 H244529 10.855 6.507 1.224 1.2046 0.8845 -1.3579 29319TIP3 OH244530 8.984 8.803 11.490 0.0677 -0.0934 -0.2477 29319TIP3 H144531 9.024 8.874 11.541 0.2379 -0.0773 -0.3987 29319TIP3 H244532 8.922 8.762 11.549 -0.4355 0.5358 -0.3298 29320TIP3 OH244533 9.748 8.455 1.831 -0.3245 -0.3092 0.3872 29320TIP3 H144534 9.672 8.412 1.792 -0.4740 0.6809 -0.4693 29320TIP3 H244535 9.822 8.425 1.777 0.1835 -2.4515 2.1171 29321TIP3 OH244536 0.883 8.521 9.601 0.2341 -0.0341 -0.0803 29321TIP3 H144537 0.955 8.479 9.555 0.5624 -0.2717 0.6329 29321TIP3 H244538 0.907 8.613 9.605 0.5046 -0.1138 0.1605 29322TIP3 OH244539 0.300 10.018 11.962 -0.3058 -0.4280 0.5566 29322TIP3 H144540 0.352 9.958 11.909 -0.5932 -0.9824 0.8874 29322TIP3 H244541 0.255 9.961 12.025 -1.6368 -0.0032 0.0165 29323TIP3 OH244542 10.756 2.650 8.565 0.1973 -0.3849 0.3462 29323TIP3 H144543 10.665 2.640 8.537 0.1449 -1.6525 0.9116 29323TIP3 H244544 10.801 2.683 8.487 -0.7683 0.4433 0.1180 29324TIP3 OH244545 2.336 2.652 0.207 0.8045 0.0678 -0.1020 29324TIP3 H144546 2.242 2.655 0.187 0.7888 -1.3842 -0.3379 29324TIP3 H244547 2.360 2.560 0.198 2.5481 0.5781 -1.3437 29325TIP3 OH244548 7.023 1.634 3.298 -0.0366 -0.1186 -0.6256 29325TIP3 H144549 7.092 1.638 3.365 -1.2290 0.3911 0.6356 29325TIP3 H244550 6.969 1.559 3.325 -1.4749 1.0814 0.0010 29326TIP3 OH244551 1.237 8.321 1.905 0.6332 -0.1154 0.1846 29326TIP3 H144552 1.294 8.352 1.975 0.5793 0.4974 -0.0358 29326TIP3 H244553 1.215 8.400 1.856 0.3840 -0.4890 -0.3100 29327TIP3 OH244554 2.528 7.066 12.434 -0.1733 0.0496 0.3781 29327TIP3 H144555 2.569 7.145 12.468 -1.2223 0.9633 -0.4269 29327TIP3 H244556 2.446 7.057 12.483 1.1842 -2.1525 2.4737 29328TIP3 OH244557 10.233 10.419 12.734 -0.4356 0.2766 0.2186 29328TIP3 H144558 10.141 10.422 12.759 -0.0947 0.0112 1.5893 29328TIP3 H244559 10.252 10.326 12.722 -0.2877 0.3156 0.1464 29329TIP3 OH244560 10.897 3.199 9.848 0.4707 0.2336 -0.1768 29329TIP3 H144561 10.889 3.179 9.942 -0.5646 -1.3626 -0.5611 29329TIP3 H244562 10.960 3.134 9.816 -0.7873 -0.6432 -0.9487 29330TIP3 OH244563 3.966 1.468 8.707 0.7272 0.0402 -0.1569 29330TIP3 H144564 3.967 1.443 8.799 -3.0119 -1.2020 -0.2633 29330TIP3 H244565 3.930 1.557 8.707 1.9435 0.5563 -0.4167 29331TIP3 OH244566 11.657 0.898 8.555 -0.1098 -0.3465 -0.0216 29331TIP3 H144567 11.639 0.826 8.615 0.6957 -0.7780 -0.2794 29331TIP3 H244568 11.740 0.874 8.513 0.3163 0.8469 0.0894 29332TIP3 OH244569 2.337 10.460 1.732 -0.4478 -0.3483 -0.2728 29332TIP3 H144570 2.399 10.421 1.794 1.5213 -0.7238 -2.3859 29332TIP3 H244571 2.254 10.415 1.750 0.7751 -2.5430 0.1441 29333TIP3 OH244572 7.268 8.819 12.917 -0.8787 -0.4338 -0.4457 29333TIP3 H144573 7.347 8.793 12.965 0.4723 2.5869 -0.7656 29333TIP3 H244574 7.245 8.742 12.865 1.6271 -1.5570 -0.0465 29334TIP3 OH244575 4.507 11.328 2.569 -0.3113 -0.0422 0.2441 29334TIP3 H144576 4.499 11.330 2.664 2.1318 0.6335 0.5146 29334TIP3 H244577 4.451 11.399 2.538 -0.4469 0.2953 1.2527 29335TIP3 OH244578 10.977 5.365 8.911 -0.2061 0.0208 0.2550 29335TIP3 H144579 11.013 5.279 8.932 -0.8028 -0.0328 1.0622 29335TIP3 H244580 11.010 5.383 8.822 -0.4051 -1.2034 -0.0793 29336TIP3 OH244581 7.510 10.015 11.183 -0.1820 0.2100 0.0037 29336TIP3 H144582 7.447 9.944 11.184 -0.0831 -0.1103 -3.3997 29336TIP3 H244583 7.465 10.087 11.139 1.4850 0.1759 -1.9583 29337TIP3 OH244584 4.841 3.604 0.212 -0.0330 -0.3202 -0.0014 29337TIP3 H144585 4.747 3.621 0.218 0.0258 -0.1502 0.4813 29337TIP3 H244586 4.860 3.606 0.119 -0.3555 0.4616 -0.0549 29338TIP3 OH244587 4.167 2.096 4.107 -0.4272 0.2928 0.0853 29338TIP3 H144588 4.214 2.068 4.028 -0.0423 1.7053 -0.2037 29338TIP3 H244589 4.109 2.022 4.127 1.4082 -1.2359 0.0692 29339TIP3 OH244590 9.498 5.133 2.203 0.0323 0.1821 -0.1471 29339TIP3 H144591 9.555 5.122 2.128 0.1974 1.5351 -0.2437 29339TIP3 H244592 9.504 5.226 2.225 0.9076 -0.3558 2.2673 29340TIP3 OH244593 11.144 10.946 11.260 0.2893 0.2546 -0.3042 29340TIP3 H144594 11.075 10.934 11.195 -0.3601 1.4226 0.1213 29340TIP3 H244595 11.098 10.942 11.344 1.0020 -0.5074 0.0613 29341TIP3 OH244596 3.720 6.710 10.660 0.0385 -0.8846 -0.1107 29341TIP3 H144597 3.676 6.687 10.579 -0.4787 -1.9048 0.4352 29341TIP3 H244598 3.682 6.794 10.686 0.8436 -0.1042 -1.3483 29342TIP3 OH244599 4.522 1.232 1.997 -0.2902 -0.2588 0.0347 29342TIP3 H144600 4.490 1.304 1.942 0.0732 -0.0608 0.0769 29342TIP3 H244601 4.576 1.275 2.064 1.1147 -0.6640 -0.7867 29343TIP3 OH244602 0.656 7.096 11.173 0.2145 0.2344 0.4923 29343TIP3 H144603 0.586 7.161 11.167 1.7463 1.7761 -1.9065 29343TIP3 H244604 0.719 7.121 11.107 2.2499 -2.1334 1.3654 29344TIP3 OH244605 8.081 5.562 0.043 0.0563 -0.2818 0.2515 29344TIP3 H144606 8.145 5.589 0.109 -0.2527 0.2267 0.3535 29344TIP3 H244607 8.125 5.496 -0.009 1.7098 2.0042 -1.4742 29345TIP3 OH244608 2.404 1.165 9.592 0.1761 -0.4027 0.0452 29345TIP3 H144609 2.431 1.243 9.543 0.2111 -0.2037 0.3782 29345TIP3 H244610 2.394 1.195 9.682 1.0453 -0.9617 0.3543 29346TIP3 OH244611 1.606 9.894 11.481 -0.6138 -0.6276 0.3077 29346TIP3 H144612 1.681 9.884 11.538 1.6638 2.6325 -1.7355 29346TIP3 H244613 1.597 9.810 11.437 0.4171 -1.7471 2.1298 29347TIP3 OH244614 0.383 11.728 8.920 -0.4310 -0.6674 -0.3661 29347TIP3 H144615 0.474 11.712 8.896 -0.5902 -0.9733 -0.7770 29347TIP3 H244616 0.334 11.713 8.839 -0.8291 -0.3478 -0.1877 29348TIP3 OH244617 9.895 3.690 0.953 -0.1296 0.1842 -0.4722 29348TIP3 H144618 9.907 3.783 0.936 2.6128 -0.1813 -1.1038 29348TIP3 H244619 9.835 3.686 1.027 0.5331 2.4938 0.2665 29349TIP3 OH244620 9.637 2.038 3.850 0.3823 0.1926 0.4941 29349TIP3 H144621 9.567 2.037 3.916 1.0853 -1.6584 1.2806 29349TIP3 H244622 9.590 2.034 3.767 -0.4825 0.1998 0.9616 29350TIP3 OH244623 5.199 3.575 10.490 0.3082 0.3454 -0.1378 29350TIP3 H144624 5.165 3.486 10.481 -0.7976 0.8362 -1.0114 29350TIP3 H244625 5.264 3.583 10.420 -0.7136 0.7187 -1.0627 29351TIP3 OH244626 11.472 9.559 1.287 0.0235 0.0006 -0.3902 29351TIP3 H144627 11.522 9.583 1.365 0.1653 0.3720 -0.5957 29351TIP3 H244628 11.527 9.495 1.242 0.5481 0.7728 -0.8719 29352TIP3 OH244629 6.359 11.735 4.419 0.5867 0.0219 -0.2248 29352TIP3 H144630 6.433 11.714 4.361 -0.7361 -0.1400 -1.9430 29352TIP3 H244631 6.380 11.820 4.455 1.2317 0.3735 -1.3850 29353TIP3 OH244632 3.235 11.825 12.256 -0.4654 -0.2826 -0.2369 29353TIP3 H144633 3.195 11.750 12.299 0.3266 -0.0889 0.9077 29353TIP3 H244634 3.270 11.878 12.328 -1.4834 1.4778 -0.9755 29354TIP3 OH244635 7.629 9.298 11.052 0.9266 -0.0174 -0.3216 29354TIP3 H144636 7.681 9.370 11.087 0.5103 -0.6047 1.6035 29354TIP3 H244637 7.552 9.294 11.108 0.1958 -0.9867 -1.3513 29355TIP3 OH244638 1.622 3.585 0.838 0.5723 -0.2552 0.8370 29355TIP3 H144639 1.692 3.531 0.803 -0.2517 0.0768 -1.4836 29355TIP3 H244640 1.619 3.662 0.781 -1.6696 -0.2717 0.8310 29356TIP3 OH244641 10.319 5.833 10.782 0.4552 0.3747 0.3787 29356TIP3 H144642 10.253 5.825 10.713 -0.2963 0.3584 1.0818 29356TIP3 H244643 10.402 5.812 10.739 0.1370 1.3211 -0.7492 29357TIP3 OH244644 10.758 0.465 9.993 0.0897 0.1220 0.3983 29357TIP3 H144645 10.775 0.374 9.968 -0.7389 -0.5115 2.0045 29357TIP3 H244646 10.772 0.515 9.912 2.8910 -1.1002 -0.0058 29358TIP3 OH244647 5.257 5.074 10.475 0.3413 -0.1057 0.0540 29358TIP3 H144648 5.238 5.073 10.569 2.4048 -0.2456 0.5280 29358TIP3 H244649 5.221 5.157 10.444 1.5670 0.9991 1.4578 29359TIP3 OH244650 8.241 1.263 10.482 -0.3625 0.2899 -0.4678 29359TIP3 H144651 8.289 1.187 10.449 1.7504 1.7463 -0.9727 29359TIP3 H244652 8.206 1.306 10.405 1.6983 1.8401 -0.6255 29360TIP3 OH244653 6.884 10.561 12.670 0.0369 0.2459 0.1182 29360TIP3 H144654 6.789 10.553 12.664 -0.0953 0.8373 1.1261 29360TIP3 H244655 6.914 10.565 12.579 -0.9745 0.8945 -0.2007 29361TIP3 OH244656 6.975 3.573 1.616 0.6694 0.0503 0.5035 29361TIP3 H144657 7.030 3.643 1.580 0.0078 -0.5259 -1.7233 29361TIP3 H244658 7.034 3.498 1.626 0.6757 -0.0336 -0.1668 29362TIP3 OH244659 2.426 9.083 3.223 -0.2950 0.6999 0.5714 29362TIP3 H144660 2.335 9.106 3.206 -0.1229 1.0301 0.0954 29362TIP3 H244661 2.453 9.033 3.146 -0.9637 -2.0458 1.9988 29363TIP3 OH244662 7.821 9.790 10.249 -0.3431 0.7035 -0.0431 29363TIP3 H144663 7.834 9.885 10.257 -1.5397 1.0380 -1.7003 29363TIP3 H244664 7.742 9.772 10.299 -1.1521 0.9037 -1.2108 29364TIP3 OH244665 5.235 10.412 9.615 0.3211 0.2918 -0.2426 29364TIP3 H144666 5.191 10.449 9.539 -1.0743 -0.1605 0.3167 29364TIP3 H244667 5.175 10.345 9.648 0.0716 1.6491 2.2773 29365TIP3 OH244668 4.359 9.754 9.370 0.2126 0.3834 0.3169 29365TIP3 H144669 4.379 9.684 9.308 1.9898 2.2255 -1.3470 29365TIP3 H244670 4.264 9.758 9.373 0.0937 -1.0386 -0.8054 29366TIP3 OH244671 5.389 6.801 11.582 0.1206 -0.3017 0.7019 29366TIP3 H144672 5.350 6.862 11.645 -0.3956 0.5561 -0.4097 29366TIP3 H244673 5.347 6.718 11.600 -0.4667 0.0735 1.0939 29367TIP3 OH244674 0.487 5.368 0.219 -0.0649 -0.3774 0.0046 29367TIP3 H144675 0.435 5.297 0.182 0.8561 -2.0150 1.6411 29367TIP3 H244676 0.575 5.354 0.182 0.0839 -0.0028 0.2157 29368TIP3 OH244677 8.543 11.116 2.154 0.6032 -0.7694 0.0725 29368TIP3 H144678 8.633 11.139 2.176 0.2068 0.1438 0.8342 29368TIP3 H244679 8.537 11.130 2.059 1.1288 -0.3406 0.0956 29369TIP3 OH244680 0.093 7.101 12.353 0.5855 0.6411 0.1181 29369TIP3 H144681 0.059 7.171 12.409 1.4467 -2.0534 4.4538 29369TIP3 H244682 0.016 7.051 12.327 0.2358 1.5348 -0.6195 29370TIP3 OH244683 11.274 5.639 11.355 0.4951 0.1896 0.4734 29370TIP3 H144684 11.234 5.671 11.275 -2.3029 2.1857 2.4792 29370TIP3 H244685 11.262 5.544 11.352 0.3995 0.2333 -1.3776 29371TIP3 OH244686 2.735 10.131 3.405 -0.0544 0.1277 -0.0247 29371TIP3 H144687 2.773 10.067 3.346 -0.5415 0.1417 -0.3627 29371TIP3 H244688 2.807 10.190 3.427 -0.3049 1.4002 -2.3105 29372TIP3 OH244689 8.175 2.640 10.037 -0.5652 -0.4268 0.0465 29372TIP3 H144690 8.175 2.662 10.130 -0.4988 0.8274 -0.2272 29372TIP3 H244691 8.083 2.632 10.014 -0.6642 1.0354 -0.1486 29373TIP3 OH244692 3.352 5.229 3.557 -0.0788 0.2607 0.3888 29373TIP3 H144693 3.344 5.323 3.572 -0.8291 0.2385 0.1392 29373TIP3 H244694 3.381 5.222 3.466 0.7387 0.2635 0.6337 29374TIP3 OH244695 4.997 9.824 11.171 -0.0113 0.3058 0.3883 29374TIP3 H144696 4.915 9.854 11.132 -0.2543 0.4622 1.0062 29374TIP3 H244697 4.970 9.765 11.241 0.4420 -0.6756 -0.2344 29375TIP3 OH244698 8.341 3.335 0.925 0.0775 0.3100 -0.0693 29375TIP3 H144699 8.285 3.262 0.899 -0.2766 0.4696 0.2369 29375TIP3 H244700 8.285 3.413 0.917 0.7372 0.6802 -1.3504 29376TIP3 OH244701 9.573 0.797 9.673 -0.3395 0.1388 0.1218 29376TIP3 H144702 9.610 0.882 9.698 0.2792 0.0981 -0.6046 29376TIP3 H244703 9.607 0.781 9.585 0.9141 -1.6002 0.8346 29377TIP3 OH244704 7.574 5.113 12.383 0.0922 1.1405 0.4306 29377TIP3 H144705 7.499 5.085 12.330 0.5410 0.1545 0.2907 29377TIP3 H244706 7.580 5.208 12.369 -1.4487 1.3216 0.8701 29378TIP3 OH244707 2.091 5.491 3.790 0.2474 -0.2517 0.2943 29378TIP3 H144708 2.113 5.400 3.774 -2.8239 -0.8309 -1.4253 29378TIP3 H244709 2.142 5.541 3.727 -0.6690 -1.1797 -1.2384 29379TIP3 OH244710 1.095 4.118 11.287 -0.7506 0.1989 -0.2628 29379TIP3 H144711 1.044 4.184 11.333 -0.3208 0.5692 -0.3137 29379TIP3 H244712 1.184 4.152 11.286 -0.2257 -1.0321 0.9525 29380TIP3 OH244713 10.741 2.431 1.681 -0.3708 0.7124 0.7081 29380TIP3 H144714 10.816 2.403 1.628 -0.0381 2.7753 -0.0042 29380TIP3 H244715 10.665 2.408 1.628 -0.4895 -2.9676 2.1608 29381TIP3 OH244716 10.960 2.677 2.390 0.4560 0.5353 0.0695 29381TIP3 H144717 10.913 2.760 2.396 0.0407 0.1953 3.1936 29381TIP3 H244718 11.019 2.677 2.465 1.7163 -1.2924 -0.8315 29382TIP3 OH244719 4.521 5.141 3.713 0.0505 -0.2320 -0.1900 29382TIP3 H144720 4.502 5.184 3.629 0.5549 -0.0956 -0.2358 29382TIP3 H244721 4.519 5.212 3.777 -0.0034 -0.2822 -0.1370 29383TIP3 OH244722 10.524 10.250 0.663 0.1405 0.5664 -0.1452 29383TIP3 H144723 10.545 10.250 0.757 -0.3168 -2.6067 0.0516 29383TIP3 H244724 10.608 10.235 0.620 0.2883 1.6405 -0.2736 29384TIP3 OH244725 8.048 2.006 10.868 -0.1540 0.1460 0.1736 29384TIP3 H144726 8.078 1.957 10.945 0.0275 0.4373 0.2897 29384TIP3 H244727 7.967 2.049 10.896 1.1065 2.1447 0.9616 29385TIP3 OH244728 11.577 0.077 10.668 -0.3255 0.3349 -0.1494 29385TIP3 H144729 11.510 0.138 10.638 -0.4926 1.2952 1.9967 29385TIP3 H244730 11.639 0.072 10.595 -3.1950 -1.4840 -2.6773 29386TIP3 OH244731 1.366 5.111 3.684 -0.0616 0.0785 0.1908 29386TIP3 H144732 1.449 5.114 3.732 1.1477 0.3977 -1.8342 29386TIP3 H244733 1.353 5.201 3.653 0.1427 -0.4592 -1.5763 29387TIP3 OH244734 9.379 6.207 3.998 -0.3983 0.0486 0.3813 29387TIP3 H144735 9.295 6.164 4.013 0.1996 -1.1316 0.5492 29387TIP3 H244736 9.406 6.237 4.085 -0.8049 0.7466 0.2690 29388TIP3 OH244737 8.684 6.025 9.727 0.5790 0.6574 -0.5845 29388TIP3 H144738 8.658 6.050 9.639 -0.0475 2.6625 0.1132 29388TIP3 H244739 8.711 6.107 9.768 0.8976 -0.2346 1.0865 29389TIP3 OH244740 0.233 8.226 2.417 -0.3057 -0.1039 0.0181 29389TIP3 H144741 0.258 8.212 2.326 -1.3838 -0.6322 -0.2124 29389TIP3 H244742 0.169 8.157 2.436 -1.8583 1.3910 0.4445 29390TIP3 OH244743 9.031 0.942 2.487 0.3577 0.9688 -0.0894 29390TIP3 H144744 9.013 0.866 2.541 -0.1311 1.7722 0.9234 29390TIP3 H244745 8.982 1.013 2.529 -0.3230 1.5569 -1.7971 29391TIP3 OH244746 0.928 0.624 1.120 0.7798 -0.1514 -0.4876 29391TIP3 H144747 0.875 0.658 1.048 0.3529 -0.1915 -0.1945 29391TIP3 H244748 0.988 0.695 1.141 0.6313 0.0111 -0.6128 29392TIP3 OH244749 5.738 8.956 1.302 0.1460 0.4247 0.8361 29392TIP3 H144750 5.732 8.931 1.394 -0.1717 1.4355 1.1001 29392TIP3 H244751 5.830 8.981 1.290 0.5084 -0.9476 0.5287 29393TIP3 OH244752 1.454 3.597 1.653 0.4406 0.2359 -0.1322 29393TIP3 H144753 1.491 3.519 1.612 -1.6503 -0.3493 -1.0480 29393TIP3 H244754 1.361 3.593 1.632 -0.1880 1.5993 2.0742 29394TIP3 OH244755 5.508 2.910 10.990 0.0522 -0.5098 0.3829 29394TIP3 H144756 5.585 2.927 11.043 0.3386 1.5590 -0.6183 29394TIP3 H244757 5.434 2.941 11.042 0.1886 0.1944 0.1555 29395TIP3 OH244758 5.765 11.188 9.274 -0.3759 0.3296 -0.1922 29395TIP3 H144759 5.714 11.200 9.194 0.1671 1.5616 -0.3768 29395TIP3 H244760 5.848 11.233 9.257 0.0427 -0.0427 0.7881 29396TIP3 OH244761 3.141 3.271 0.166 -0.1266 -0.2263 -0.1675 29396TIP3 H144762 3.056 3.255 0.206 -0.3742 -2.7133 -1.4967 29396TIP3 H244763 3.203 3.223 0.221 0.4857 1.5572 0.7863 29397TIP3 OH244764 10.710 7.085 4.518 -0.2004 0.2024 0.4434 29397TIP3 H144765 10.644 7.026 4.482 -0.3761 0.1095 0.9131 29397TIP3 H244766 10.783 7.027 4.540 -0.0030 0.2905 0.0235 29398TIP3 OH244767 2.509 7.634 9.419 0.1629 -0.7333 -0.2359 29398TIP3 H144768 2.598 7.666 9.429 -0.5012 1.0724 0.3324 29398TIP3 H244769 2.465 7.660 9.500 -1.3162 -0.0423 -1.2130 29399TIP3 OH244770 10.299 2.777 1.611 0.3415 0.4813 0.3319 29399TIP3 H144771 10.356 2.844 1.575 -0.5169 0.2047 -1.6876 29399TIP3 H244772 10.357 2.705 1.635 0.9783 0.7664 -0.3377 29400TIP3 OH244773 10.739 7.093 12.350 -0.1960 0.1677 -0.2075 29400TIP3 H144774 10.781 7.030 12.408 -0.4526 -0.7872 -1.0261 29400TIP3 H244775 10.785 7.083 12.267 0.0041 1.3357 -0.2407 29401TIP3 OH244776 9.374 7.362 11.802 -0.4871 0.1321 0.2735 29401TIP3 H144777 9.298 7.376 11.858 -1.7173 0.2304 -1.3213 29401TIP3 H244778 9.408 7.276 11.826 -0.7785 0.3100 1.3501 29402TIP3 OH244779 3.806 10.305 9.606 1.0931 0.0093 -0.3512 29402TIP3 H144780 3.815 10.229 9.663 0.0968 -0.1629 -0.3943 29402TIP3 H244781 3.857 10.283 9.528 0.7234 -0.6739 -0.4096 29403TIP3 OH244782 6.408 8.219 3.779 -0.1098 0.4400 -0.1968 29403TIP3 H144783 6.328 8.269 3.761 -0.6217 0.0574 0.9061 29403TIP3 H244784 6.387 8.129 3.754 0.7637 0.7149 -2.0480 29404TIP3 OH244785 5.308 5.391 1.920 -0.1366 -0.0303 0.0036 29404TIP3 H144786 5.250 5.394 1.845 -0.1886 -0.8308 0.0011 29404TIP3 H244787 5.393 5.366 1.883 -0.3479 -1.2450 0.2978 29405TIP3 OH244788 0.860 1.603 8.733 -0.2201 -0.0042 0.0059 29405TIP3 H144789 0.837 1.582 8.824 -1.0794 0.0386 -0.1997 29405TIP3 H244790 0.807 1.680 8.712 -0.0292 -0.0216 -0.5408 29406TIP3 OH244791 7.423 9.223 10.059 -0.1927 -0.0381 0.2389 29406TIP3 H144792 7.419 9.278 9.981 -3.4198 -0.0048 0.2642 29406TIP3 H244793 7.396 9.137 10.029 1.0775 -0.6993 0.9006 29407TIP3 OH244794 10.475 5.214 1.260 0.3124 -0.6801 0.3075 29407TIP3 H144795 10.497 5.185 1.171 1.7356 -0.4796 0.5803 29407TIP3 H244796 10.442 5.135 1.303 -3.1572 -0.2556 -1.1639 29408TIP3 OH244797 10.616 7.495 0.642 0.0235 0.5590 0.0310 29408TIP3 H144798 10.546 7.533 0.695 -1.4277 1.7875 -2.5811 29408TIP3 H244799 10.616 7.545 0.561 1.6318 -1.6388 -1.4729 29409TIP3 OH244800 10.053 7.193 3.490 -0.1599 -0.6423 -0.2103 29409TIP3 H144801 10.126 7.154 3.538 1.1973 2.4244 0.4236 29409TIP3 H244802 10.023 7.122 3.432 2.8969 -2.2528 -0.0824 29410TIP3 OH244803 3.148 8.054 1.584 -0.3098 0.6015 -0.1290 29410TIP3 H144804 3.117 8.054 1.675 0.6957 -1.0244 0.2569 29410TIP3 H244805 3.206 7.978 1.579 3.1249 3.0459 -0.9368 29411TIP3 OH244806 7.389 2.302 2.013 0.1514 -0.2319 0.1170 29411TIP3 H144807 7.350 2.383 1.981 -1.9461 -1.4912 -0.7204 29411TIP3 H244808 7.444 2.272 1.940 1.0927 0.4995 0.5055 29412TIP3 OH244809 2.023 1.246 11.880 0.1866 0.2464 -0.0538 29412TIP3 H144810 1.972 1.238 11.961 -0.6406 -0.2268 -0.6117 29412TIP3 H244811 2.110 1.274 11.909 -0.0858 0.0273 1.0017 29413TIP3 OH244812 5.917 7.248 11.825 -0.0841 -0.2267 -0.2490 29413TIP3 H144813 5.834 7.211 11.798 0.4680 -2.1647 0.4841 29413TIP3 H244814 5.931 7.323 11.768 -1.4716 -0.9409 -1.5821 29414TIP3 OH244815 3.006 11.544 12.511 0.2216 -0.0268 -0.2019 29414TIP3 H144816 3.036 11.464 12.467 -0.1961 -0.5224 0.3860 29414TIP3 H244817 2.972 11.599 12.440 -0.7129 -0.9349 -0.4941 29415TIP3 OH244818 10.972 7.878 12.762 0.0967 0.0266 -0.4894 29415TIP3 H144819 11.029 7.924 12.823 -2.9367 1.2796 1.6135 29415TIP3 H244820 11.021 7.876 12.680 1.9029 3.7720 0.3065 29416TIP3 OH244821 2.998 11.136 2.120 0.0294 -0.0819 0.2342 29416TIP3 H144822 3.085 11.124 2.159 -0.0584 0.7676 0.7273 29416TIP3 H244823 2.974 11.049 2.088 0.9582 -0.3777 0.2984 29417TIP3 OH244824 7.471 7.358 10.022 -0.6124 0.9208 0.7912 29417TIP3 H144825 7.449 7.272 10.057 -0.2631 0.6894 0.4408 29417TIP3 H244826 7.395 7.383 9.969 -1.6680 1.7705 2.5673 29418TIP3 OH244827 7.855 0.878 1.761 0.2223 -0.2035 -0.1319 29418TIP3 H144828 7.807 0.951 1.799 0.8337 -0.2187 0.7089 29418TIP3 H244829 7.789 0.812 1.741 -0.1676 -0.0075 0.4935 29419TIP3 OH244830 8.265 8.856 1.689 -0.4281 0.0781 -0.2532 29419TIP3 H144831 8.346 8.888 1.729 -0.7411 0.4525 0.1005 29419TIP3 H244832 8.199 8.919 1.717 -1.2648 -1.3783 1.2641 29420TIP3 OH244833 5.288 1.937 4.377 -0.0174 0.6020 -0.3586 29420TIP3 H144834 5.309 1.941 4.284 -1.5407 0.6588 -0.7303 29420TIP3 H244835 5.251 1.850 4.390 2.0981 -0.2034 0.6659 29421TIP3 OH244836 9.402 7.428 0.659 0.0946 0.2376 0.0430 29421TIP3 H144837 9.314 7.437 0.696 -0.0826 -0.9786 -0.0641 29421TIP3 H244838 9.440 7.515 0.668 -0.5289 0.3758 1.6137 29422TIP3 OH244839 10.801 2.406 5.063 0.1407 0.0291 -0.1584 29422TIP3 H144840 10.725 2.461 5.045 -0.7880 -1.0313 0.4415 29422TIP3 H244841 10.800 2.394 5.158 1.4494 0.5400 -0.0585 29423TIP3 OH244842 10.937 9.786 9.960 -0.5635 0.2582 -0.2426 29423TIP3 H144843 10.983 9.833 9.890 -0.6814 0.1542 -0.3882 29423TIP3 H244844 10.974 9.822 10.041 0.5630 -0.5821 -0.3590 29424TIP3 OH244845 10.347 3.267 10.240 -0.4581 -0.3516 0.2108 29424TIP3 H144846 10.405 3.290 10.313 0.4425 0.3046 -0.6691 29424TIP3 H244847 10.260 3.261 10.279 -0.2635 1.5865 1.0823 29425TIP3 OH244848 3.824 10.138 8.755 -0.5526 -0.1047 -0.3112 29425TIP3 H144849 3.798 10.212 8.701 2.5396 0.9217 -0.5776 29425TIP3 H244850 3.865 10.077 8.694 -0.1075 -0.5235 0.3924 29426TIP3 OH244851 7.214 7.501 7.667 -0.4723 0.5557 0.0892 29426TIP3 H144852 7.134 7.483 7.716 -2.6318 0.4641 -3.2027 29426TIP3 H244853 7.256 7.415 7.659 0.6128 0.7559 2.6876 29427TIP3 OH244854 2.241 3.737 9.709 0.1760 0.2467 -0.0310 29427TIP3 H144855 2.191 3.724 9.790 -0.2604 0.4170 -0.2654 29427TIP3 H244856 2.266 3.829 9.711 -0.9431 0.5914 -0.6876 29428TIP3 OH244857 6.087 9.467 0.275 -0.2777 0.5174 -0.2264 29428TIP3 H144858 6.180 9.483 0.254 -0.2616 0.0616 -0.5039 29428TIP3 H244859 6.040 9.490 0.195 -0.3483 0.1590 -0.2888 29429TIP3 OH244860 8.173 2.970 10.658 -1.0331 0.3966 -0.0571 29429TIP3 H144861 8.221 2.890 10.676 -1.6665 -0.0163 -0.1483 29429TIP3 H244862 8.206 3.033 10.722 -0.0066 0.2814 -0.4663 29430TIP3 OH244863 7.972 9.371 12.934 -0.0376 0.3673 0.2597 29430TIP3 H144864 7.938 9.455 12.903 -0.5685 -0.0448 -0.3022 29430TIP3 H244865 7.896 9.327 12.974 -0.0516 -0.3155 -0.4832 29431TIP3 OH244866 1.886 2.045 11.847 -0.1802 -0.0358 -0.3558 29431TIP3 H144867 1.887 2.053 11.943 0.0888 -0.4387 -0.3210 29431TIP3 H244868 1.819 2.106 11.819 0.2314 0.6143 0.0403 29432TIP3 OH244869 3.311 7.976 2.263 -0.3656 -0.3207 0.4173 29432TIP3 H144870 3.312 7.917 2.188 0.6736 1.1111 -0.7797 29432TIP3 H244871 3.391 7.955 2.312 0.3410 0.4279 -0.3539 29433TIP3 OH244872 2.532 4.522 0.288 -0.2828 0.5100 -0.5460 29433TIP3 H144873 2.500 4.547 0.201 0.4192 -0.6836 -1.1608 29433TIP3 H244874 2.455 4.530 0.345 -0.7168 1.4113 -1.2456 29434TIP3 OH244875 10.677 9.615 1.533 -0.3208 0.5209 -0.2226 29434TIP3 H144876 10.629 9.545 1.490 1.2052 -1.3949 1.0263 29434TIP3 H244877 10.711 9.576 1.614 1.8769 2.2267 -0.1975 29435TIP3 OH244878 10.442 0.333 1.944 -0.0366 0.2853 -0.7050 29435TIP3 H144879 10.402 0.257 1.902 -0.0458 0.3765 -0.8618 29435TIP3 H244880 10.536 0.323 1.928 -0.1993 1.7755 -3.2489 29436TIP3 OH244881 5.822 7.869 1.276 0.3491 0.3366 -0.4378 29436TIP3 H144882 5.881 7.933 1.236 -0.4400 0.7001 -1.0660 29436TIP3 H244883 5.783 7.916 1.350 3.2606 -0.9453 2.1039 29437TIP3 OH244884 3.823 7.306 12.579 -0.3037 0.2465 0.3600 29437TIP3 H144885 3.856 7.314 12.489 -0.0457 -0.3568 0.3987 29437TIP3 H244886 3.731 7.332 12.573 0.1704 2.0630 0.2694 29438TIP3 OH244887 10.335 10.446 8.387 -0.4810 -0.0770 -0.1956 29438TIP3 H144888 10.281 10.376 8.350 -0.7288 -0.3119 0.5982 29438TIP3 H244889 10.275 10.520 8.395 -0.4325 -0.0322 -0.2471 29439TIP3 OH244890 9.213 2.755 8.955 0.2836 -0.1571 -0.0538 29439TIP3 H144891 9.191 2.764 8.862 0.3572 1.7307 0.0724 29439TIP3 H244892 9.156 2.817 9.000 -1.4076 -2.6302 1.4997 29440TIP3 OH244893 4.374 10.645 9.098 -0.2180 0.2752 -0.0178 29440TIP3 H144894 4.432 10.709 9.057 2.1044 -2.1924 -0.8545 29440TIP3 H244895 4.357 10.580 9.030 -1.2723 -0.8025 1.2051 29441TIP3 OH244896 4.480 10.756 11.824 -0.7338 -0.2456 -0.4881 29441TIP3 H144897 4.512 10.830 11.773 -0.1894 -1.0799 -1.3906 29441TIP3 H244898 4.521 10.768 11.911 1.1077 -0.6238 -1.2489 29442TIP3 OH244899 5.164 7.406 1.547 0.3777 -0.5194 0.2805 29442TIP3 H144900 5.221 7.342 1.590 0.0608 -0.4577 0.7881 29442TIP3 H244901 5.146 7.367 1.461 1.4846 -0.3740 -0.0339 29443TIP3 OH244902 4.809 10.906 3.244 0.5475 0.5264 0.0363 29443TIP3 H144903 4.901 10.931 3.250 0.2176 2.1228 -0.8998 29443TIP3 H244904 4.773 10.962 3.175 -1.1714 0.0910 0.5201 29444TIP3 OH244905 11.830 3.124 9.890 0.6269 0.2838 0.5735 29444TIP3 H144906 11.787 3.112 9.806 0.8190 -0.2083 0.5442 29444TIP3 H244907 11.852 3.218 9.892 -1.2420 0.7382 0.9924 29445TIP3 OH244908 9.358 6.385 2.757 0.4281 0.3287 0.1709 29445TIP3 H144909 9.418 6.459 2.745 0.2439 0.6748 1.1981 29445TIP3 H244910 9.275 6.426 2.783 0.5816 -0.2583 1.6959 29446TIP3 OH244911 4.012 8.122 3.239 0.2652 0.1945 0.2949 29446TIP3 H144912 3.965 8.066 3.302 0.3151 -2.7740 -2.0431 29446TIP3 H244913 4.104 8.109 3.259 0.3515 -1.8577 -1.0427 29447TIP3 OH244914 10.015 7.868 1.303 0.0457 -0.2346 -0.5943 29447TIP3 H144915 9.971 7.785 1.287 0.7438 -0.6760 -0.2924 29447TIP3 H244916 9.978 7.900 1.385 0.5563 -0.7999 -0.1309 29448TIP3 OH244917 9.935 5.929 10.323 0.3276 0.0799 -0.0127 29448TIP3 H144918 9.881 5.907 10.399 0.8628 0.3017 0.4375 29448TIP3 H244919 9.918 5.858 10.261 0.7170 -0.6898 0.7419 29449TIP3 OH244920 9.443 5.817 11.807 -0.2190 -0.2400 -0.1183 29449TIP3 H144921 9.490 5.857 11.734 0.4744 0.4251 0.6710 29449TIP3 H244922 9.464 5.724 11.801 0.9013 -0.0061 -0.0099 29450TIP3 OH244923 3.744 6.001 11.319 -0.1263 -0.0533 -0.3464 29450TIP3 H144924 3.685 6.076 11.313 0.1160 0.0911 -1.0693 29450TIP3 H244925 3.832 6.039 11.318 0.0007 -0.3564 -0.9382 29451TIP3 OH244926 6.527 10.079 10.990 0.0040 0.3950 -0.6303 29451TIP3 H144927 6.528 10.170 11.019 -1.9812 0.1956 0.2464 29451TIP3 H244928 6.609 10.042 11.024 0.2647 1.5402 0.0399 29452TIP3 OH244929 4.682 11.032 0.476 -0.6802 -0.2573 -0.2132 29452TIP3 H144930 4.771 11.067 0.473 -0.0283 -1.6952 0.8460 29452TIP3 H244931 4.691 10.951 0.527 -2.6031 -0.4068 -0.0622 29453TIP3 OH244932 10.001 10.826 1.091 0.0536 0.7825 -0.0530 29453TIP3 H144933 10.071 10.793 1.035 0.4611 0.6085 0.5418 29453TIP3 H244934 9.932 10.760 1.085 -0.5946 1.5508 -1.6127 29454TIP3 OH244935 5.272 9.061 4.655 -0.5257 0.0413 0.4528 29454TIP3 H144936 5.301 8.974 4.681 0.6215 0.5387 0.9023 29454TIP3 H244937 5.297 9.067 4.562 0.4931 0.3126 0.7289 29455TIP3 OH244938 7.684 6.233 3.709 0.2974 -0.6421 0.0820 29455TIP3 H144939 7.725 6.287 3.642 -3.0813 0.2380 -1.4717 29455TIP3 H244940 7.662 6.151 3.664 -2.5965 0.2040 -0.2234 29456TIP3 OH244941 11.382 4.932 4.651 0.0815 -0.0284 -0.1280 29456TIP3 H144942 11.327 5.009 4.636 0.9506 0.9988 1.6224 29456TIP3 H244943 11.348 4.866 4.591 -2.1471 1.0059 -0.0948 29457TIP3 OH244944 9.655 1.971 2.560 0.2377 -0.0008 -0.2297 29457TIP3 H144945 9.720 2.040 2.571 0.2120 0.0361 -0.3082 29457TIP3 H244946 9.691 1.915 2.490 -0.1509 0.4198 -0.7779 29458TIP3 OH244947 10.597 6.001 11.379 -0.4944 0.3342 0.2108 29458TIP3 H144948 10.568 6.075 11.432 -0.8587 -0.2661 0.8604 29458TIP3 H244949 10.517 5.953 11.358 -0.2429 0.0277 -0.0634 29459TIP3 OH244950 6.201 2.080 12.537 0.6279 -0.3461 0.0547 29459TIP3 H144951 6.296 2.090 12.546 1.3838 -1.1708 -4.5820 29459TIP3 H244952 6.166 2.167 12.558 2.4569 0.2163 1.0113 29460TIP3 OH244953 11.271 3.647 3.900 -0.2500 0.8562 -0.0622 29460TIP3 H144954 11.244 3.637 3.809 -1.7217 0.0914 0.4218 29460TIP3 H244955 11.347 3.590 3.909 -0.7021 0.1509 -0.5833 29461TIP3 OH244956 2.399 7.970 8.376 0.5196 0.2198 -0.6945 29461TIP3 H144957 2.360 7.932 8.297 1.1955 -0.2950 -0.7895 29461TIP3 H244958 2.493 7.969 8.359 0.7337 -0.6804 0.4467 29462TIP3 OH244959 10.598 11.097 3.108 -0.0405 0.1924 0.3609 29462TIP3 H144960 10.627 11.167 3.050 1.1588 -1.2602 -0.8978 29462TIP3 H244961 10.615 11.129 3.196 0.5855 1.4223 -0.1866 29463TIP3 OH244962 1.451 0.725 1.303 -0.3772 0.4110 -0.0083 29463TIP3 H144963 1.536 0.695 1.336 -0.3470 0.8288 0.2995 29463TIP3 H244964 1.413 0.648 1.261 -0.6439 -0.2810 1.4478 29464TIP3 OH244965 7.620 7.379 3.436 0.3849 -0.2747 -0.2153 29464TIP3 H144966 7.626 7.463 3.482 0.4462 -0.6699 0.5264 29464TIP3 H244967 7.534 7.344 3.461 0.1055 -0.1620 -1.0031 29465TIP3 OH244968 10.318 6.475 11.525 0.3074 0.1508 0.3093 29465TIP3 H144969 10.238 6.517 11.554 0.9773 0.7247 1.4013 29465TIP3 H244970 10.348 6.529 11.452 0.4685 0.8138 0.8562 29466TIP3 OH244971 7.803 9.131 0.985 -0.7793 -0.3032 0.3824 29466TIP3 H144972 7.898 9.143 0.980 -0.9117 0.4988 -0.4886 29466TIP3 H244973 7.785 9.116 1.078 0.1925 -0.4231 0.5567 29467TIP3 OH244974 10.098 9.419 12.501 0.2587 -0.0089 0.0811 29467TIP3 H144975 10.164 9.366 12.546 0.4265 -0.9760 -1.2663 29467TIP3 H244976 10.040 9.356 12.459 -1.4832 0.8189 1.1059 29468TIP3 OH244977 2.184 8.367 12.809 0.4838 -0.0210 -0.1447 29468TIP3 H144978 2.238 8.444 12.827 -1.1844 1.6872 -1.9439 29468TIP3 H244979 2.105 8.380 12.861 0.3634 -0.7372 -0.1353 29469TIP3 OH244980 6.542 6.829 2.091 0.0500 -0.5432 0.1942 29469TIP3 H144981 6.466 6.863 2.138 0.8632 1.7020 0.0220 29469TIP3 H244982 6.511 6.817 2.001 -0.5511 -1.3588 0.5013 29470TIP3 OH244983 4.170 0.073 8.080 0.0311 0.5113 -0.0058 29470TIP3 H144984 4.125 0.079 8.164 1.7757 0.0396 1.0148 29470TIP3 H244985 4.130 0.141 8.026 -0.5764 1.3735 1.4718 29471TIP3 OH244986 9.793 11.175 8.526 0.3340 0.1172 -0.7907 29471TIP3 H144987 9.833 11.205 8.445 2.4364 -2.9526 -1.0829 29471TIP3 H244988 9.852 11.106 8.557 1.0904 2.7149 4.7378 29472TIP3 OH244989 5.054 9.608 5.169 -0.3487 0.9843 -0.5073 29472TIP3 H144990 5.146 9.630 5.153 -0.4544 1.0141 -1.0900 29472TIP3 H244991 5.027 9.559 5.091 -0.7503 0.7291 -0.2150 29473TIP3 OH244992 2.008 11.626 10.131 0.0327 -0.0878 0.2533 29473TIP3 H144993 1.992 11.707 10.084 -0.7785 -0.8891 -0.9084 29473TIP3 H244994 2.041 11.565 10.065 -2.0134 -1.5109 0.4493 29474TIP3 OH244995 7.862 10.989 1.968 -0.1998 -0.0982 0.1606 29474TIP3 H144996 7.930 10.976 1.902 -0.8313 1.4047 -0.8480 29474TIP3 H244997 7.889 11.068 2.015 -0.5077 -0.3255 0.7217 29475TIP3 OH244998 7.994 3.352 3.121 -0.4744 0.6125 0.2998 29475TIP3 H144999 8.033 3.313 3.200 0.3982 0.3534 -0.2428 29475TIP3 H245000 7.922 3.405 3.154 -2.2387 -2.0492 1.0078 29476TIP3 OH245001 9.989 0.689 10.393 0.0352 0.5545 -0.1811 29476TIP3 H145002 10.065 0.686 10.452 -0.6491 -1.5352 0.6949 29476TIP3 H245003 10.019 0.646 10.313 -0.1325 -0.0680 0.0824 29477TIP3 OH245004 11.634 8.046 1.029 -0.4283 0.2415 0.1887 29477TIP3 H145005 11.703 8.113 1.025 -0.9990 0.8493 0.4485 29477TIP3 H245006 11.556 8.091 0.997 -0.6225 -0.5657 -0.5043 29478TIP3 OH245007 3.246 4.343 0.932 0.4631 -0.4245 -0.4550 29478TIP3 H145008 3.194 4.405 0.982 1.8090 -1.3358 2.2329 29478TIP3 H245009 3.189 4.268 0.917 0.0940 -0.2018 -0.1591 29479TIP3 OH245010 7.789 8.255 8.694 0.0294 0.4052 0.1843 29479TIP3 H145011 7.812 8.346 8.675 0.6206 0.1669 -0.2647 29479TIP3 H245012 7.747 8.224 8.614 1.1760 -0.1570 -0.2165 29480TIP3 OH245013 5.239 7.739 9.561 -0.5689 0.3614 0.2212 29480TIP3 H145014 5.249 7.827 9.525 -0.3450 -0.1727 -1.0461 29480TIP3 H245015 5.325 7.700 9.554 -0.8589 -0.2470 0.0219 29481TIP3 OH245016 6.522 8.969 12.048 -0.3089 0.2144 -0.3097 29481TIP3 H145017 6.606 9.012 12.064 -0.4578 0.6140 -0.5654 29481TIP3 H245018 6.457 9.033 12.076 -0.5367 0.1691 -0.7253 29482TIP3 OH245019 1.100 4.028 0.693 0.1507 -0.3661 0.2442 29482TIP3 H145020 1.123 4.073 0.774 0.2152 -0.7587 0.4468 29482TIP3 H245021 1.137 4.083 0.624 -0.6407 0.4242 0.4288 29483TIP3 OH245022 9.802 3.223 8.153 0.2627 0.0027 0.0961 29483TIP3 H145023 9.801 3.290 8.085 0.4574 0.2318 0.3144 29483TIP3 H245024 9.764 3.266 8.230 -0.1308 -0.3112 0.0817 29484TIP3 OH245025 8.658 10.622 8.568 0.3015 -0.1946 0.5703 29484TIP3 H145026 8.622 10.547 8.615 -0.4329 -0.6584 -0.6741 29484TIP3 H245027 8.581 10.670 8.536 0.7731 0.1283 -0.1044 29485TIP3 OH245028 10.593 4.045 1.605 0.1532 0.2241 -0.2679 29485TIP3 H145029 10.647 4.008 1.535 0.1762 0.3597 -0.3230 29485TIP3 H245030 10.582 3.973 1.667 0.8420 0.3459 0.0091 29486TIP3 OH245031 1.640 5.208 7.628 -0.1598 -0.1951 -0.1194 29486TIP3 H145032 1.605 5.132 7.675 1.9523 -1.2889 -0.1457 29486TIP3 H245033 1.716 5.173 7.582 -0.0868 1.6309 -1.4643 29487TIP3 OH245034 2.268 0.146 0.081 0.2038 0.4937 -0.0540 29487TIP3 H145035 2.224 0.145 0.166 0.5460 -0.3399 0.1216 29487TIP3 H245036 2.351 0.191 0.098 -0.5497 2.0663 -0.3855 29488TIP3 OH245037 7.966 4.077 11.706 -0.0206 -0.1949 -0.1924 29488TIP3 H145038 7.998 3.991 11.677 2.4196 0.5964 -0.1184 29488TIP3 H245039 7.912 4.109 11.634 -1.0523 -1.8183 -0.1741 29489TIP3 OH245040 11.787 2.539 1.604 -0.2948 -0.1877 -0.7812 29489TIP3 H145041 11.801 2.598 1.678 0.3746 0.3088 -1.2977 29489TIP3 H245042 11.875 2.518 1.573 -0.5557 -0.7894 -1.1292 29490TIP3 OH245043 0.108 5.101 8.908 -0.0161 0.0019 -0.4276 29490TIP3 H145044 0.068 5.087 8.994 -0.1101 0.1765 -0.4414 29490TIP3 H245045 0.048 5.057 8.847 -0.2224 0.3140 -0.4539 29491TIP3 OH245046 4.877 11.157 8.515 -0.0943 0.2868 0.3779 29491TIP3 H145047 4.785 11.167 8.491 0.4214 2.1511 -1.0908 29491TIP3 H245048 4.925 11.185 8.437 1.7185 -0.4529 1.1839 29492TIP3 OH245049 0.468 3.619 0.440 -0.5457 0.1263 0.4176 29492TIP3 H145050 0.454 3.704 0.483 0.3159 2.0304 -2.7447 29492TIP3 H245051 0.387 3.603 0.391 -0.4281 -0.5213 0.4303 29493TIP3 OH245052 4.467 6.881 1.923 -1.0618 0.1559 -0.4080 29493TIP3 H145053 4.469 6.787 1.939 -1.7861 0.2814 0.5742 29493TIP3 H245054 4.541 6.915 1.972 -1.0637 0.1394 -0.3937 29494TIP3 OH245055 10.395 9.431 2.527 0.1409 0.0921 0.1748 29494TIP3 H145056 10.375 9.341 2.551 0.7691 -0.0494 0.1835 29494TIP3 H245057 10.436 9.425 2.440 -0.1468 0.4024 0.0141 29495TIP3 OH245058 11.002 8.776 3.370 -0.6450 -0.5624 0.2005 29495TIP3 H145059 10.958 8.858 3.347 -1.3477 -1.4028 -1.7483 29495TIP3 H245060 10.962 8.711 3.311 1.3240 -1.8990 0.2560 29496TIP3 OH245061 1.880 11.809 12.337 -0.5472 0.7183 0.6035 29496TIP3 H145062 1.851 11.900 12.346 0.7794 1.0000 2.5883 29496TIP3 H245063 1.950 11.812 12.271 0.2163 1.3472 1.4202 29497TIP3 OH245064 2.703 8.385 4.852 0.2537 -0.2178 -0.1089 29497TIP3 H145065 2.623 8.432 4.829 -0.6883 -1.2076 1.0072 29497TIP3 H245066 2.673 8.310 4.903 1.8962 -0.6516 0.2811 29498TIP3 OH245067 2.933 5.553 12.537 0.1757 0.0306 -0.1546 29498TIP3 H145068 2.901 5.643 12.532 -0.4079 -0.1809 -0.3438 29498TIP3 H245069 2.988 5.543 12.459 3.0539 1.2485 1.5457 29499TIP3 OH245070 5.655 8.345 2.532 0.1878 -0.2476 1.0678 29499TIP3 H145071 5.677 8.391 2.612 -0.2298 -0.1549 1.1310 29499TIP3 H245072 5.733 8.352 2.477 -0.8501 3.2294 -0.1931 29500TIP3 OH245073 4.899 6.560 1.725 -0.2588 -0.1253 -0.6565 29500TIP3 H145074 4.955 6.514 1.787 0.6387 0.1003 -1.2829 29500TIP3 H245075 4.884 6.498 1.654 0.5398 0.3424 -1.2591 29501TIP3 OH245076 4.046 1.110 9.008 -0.2747 -0.1805 -0.0277 29501TIP3 H145077 4.049 1.080 9.099 1.2482 -0.6145 -0.1975 29501TIP3 H245078 4.138 1.114 8.981 -0.6494 0.9664 -1.2242 29502TIP3 OH245079 7.488 1.729 11.532 -0.5137 0.4081 0.5677 29502TIP3 H145080 7.480 1.822 11.553 0.0287 0.6677 -0.2974 29502TIP3 H245081 7.576 1.720 11.494 -1.6290 0.1398 -2.1562 29503TIP3 OH245082 4.397 10.010 11.217 0.2248 -0.6970 -0.0866 29503TIP3 H145083 4.457 10.023 11.291 -0.1977 -0.4775 0.2195 29503TIP3 H245084 4.445 9.951 11.158 0.2391 -1.5445 0.7426 29504TIP3 OH245085 2.642 3.820 10.041 -0.6440 0.1992 -0.4298 29504TIP3 H145086 2.681 3.904 10.066 0.4139 -0.5955 0.7525 29504TIP3 H245087 2.548 3.834 10.047 -0.5090 0.4191 3.0859 29505TIP3 OH245088 9.120 7.680 10.500 0.1037 0.1485 0.8436 29505TIP3 H145089 9.033 7.644 10.482 0.0336 -0.1195 1.6661 29505TIP3 H245090 9.180 7.613 10.468 0.0523 0.9094 -0.9366 29506TIP3 OH245091 6.509 10.196 8.865 -0.6476 0.1209 -0.1464 29506TIP3 H145092 6.428 10.205 8.916 -2.3928 -1.2732 -2.4528 29506TIP3 H245093 6.565 10.139 8.917 -1.9364 -0.4520 0.6507 29507TIP3 OH245094 6.381 1.829 3.162 -0.4149 -0.4925 0.7002 29507TIP3 H145095 6.444 1.771 3.118 -0.5770 -0.0307 -0.1693 29507TIP3 H245096 6.310 1.771 3.190 -1.0142 -0.6157 -0.9717 29508TIP3 OH245097 2.009 4.528 10.225 -0.2196 0.3699 -0.1107 29508TIP3 H145098 2.001 4.434 10.208 1.5805 0.0375 0.5717 29508TIP3 H245099 1.946 4.545 10.295 0.2334 -0.5945 0.5623 29509TIP3 OH245100 3.729 3.470 0.681 0.8321 0.0912 -0.4524 29509TIP3 H145101 3.729 3.485 0.586 -1.7572 -1.1852 -0.7496 29509TIP3 H245102 3.636 3.467 0.705 1.3472 3.2705 2.7055 29510TIP3 OH245103 8.959 8.295 9.238 0.4175 0.4987 0.2282 29510TIP3 H145104 8.888 8.329 9.292 -0.3430 0.5766 -0.8018 29510TIP3 H245105 8.935 8.205 9.219 0.4610 0.5978 -0.3236 29511TIP3 OH245106 0.871 9.845 10.956 0.2343 -0.3713 0.1875 29511TIP3 H145107 0.804 9.781 10.978 -0.1822 0.4491 1.3564 29511TIP3 H245108 0.897 9.823 10.866 0.0432 -2.1125 0.5346 29512TIP3 OH245109 5.129 1.474 12.519 0.6237 -0.2331 0.3562 29512TIP3 H145110 5.140 1.439 12.608 0.9469 0.1301 0.4630 29512TIP3 H245111 5.150 1.401 12.461 -3.5232 -1.8074 0.5034 29513TIP3 OH245112 9.193 4.317 3.989 -0.4146 0.0783 0.4550 29513TIP3 H145113 9.198 4.222 3.981 -1.2210 -0.3036 3.3112 29513TIP3 H245114 9.253 4.350 3.923 2.9873 -2.5628 1.9080 29514TIP3 OH245115 5.223 8.312 11.499 0.3226 0.6828 -0.0330 29514TIP3 H145116 5.182 8.263 11.570 -0.2429 -0.2379 -0.9776 29514TIP3 H245117 5.159 8.311 11.428 1.1475 0.9896 -0.8049 29515TIP3 OH245118 10.518 10.704 4.475 -0.4127 -0.3977 -0.2625 29515TIP3 H145119 10.605 10.664 4.464 -0.1604 0.4170 -1.3342 29515TIP3 H245120 10.458 10.640 4.437 -0.2171 -0.6418 -0.1671 29516TIP3 OH245121 1.654 7.188 10.709 -0.1293 -0.0783 0.0446 29516TIP3 H145122 1.696 7.250 10.768 0.1336 0.8096 -1.0363 29516TIP3 H245123 1.565 7.181 10.741 -0.6606 2.1640 -0.7477 29517TIP3 OH245124 4.116 7.171 10.246 0.0225 -0.2400 -1.1246 29517TIP3 H145125 4.131 7.162 10.152 1.6006 1.2345 -1.0548 29517TIP3 H245126 4.162 7.251 10.270 0.3086 -1.0032 1.0434 29518TIP3 OH245127 1.676 11.180 2.182 0.6420 -0.1188 -0.4665 29518TIP3 H145128 1.759 11.224 2.200 0.4128 0.3563 -0.5577 29518TIP3 H245129 1.616 11.213 2.250 0.4861 -0.3443 -0.4923 29519TIP3 OH245130 0.360 0.328 4.000 0.5545 -0.4262 0.0211 29519TIP3 H145131 0.441 0.283 3.975 1.3696 1.2666 -0.4766 29519TIP3 H245132 0.357 0.319 4.096 0.7388 -1.4411 -0.0564 29520TIP3 OH245133 5.915 8.167 8.556 -0.4550 -0.4369 -0.7897 29520TIP3 H145134 5.982 8.148 8.621 0.9513 -0.1466 -2.0975 29520TIP3 H245135 5.953 8.139 8.473 -2.1495 -0.6813 -1.5215 29521TIP3 OH245136 0.917 7.141 1.006 0.6536 -0.7644 0.0140 29521TIP3 H145137 0.927 7.101 1.092 -0.1100 -1.4518 -0.2054 29521TIP3 H245138 0.973 7.219 1.009 0.0409 -0.3440 1.4056 29522TIP3 OH245139 6.467 9.239 2.810 -0.2184 0.0146 0.5710 29522TIP3 H145140 6.555 9.206 2.829 -0.1534 -0.0381 0.1794 29522TIP3 H245141 6.471 9.332 2.830 -0.7599 -0.3952 2.9726 29523TIP3 OH245142 2.510 8.644 9.463 -0.1395 1.0557 0.3698 29523TIP3 H145143 2.597 8.683 9.475 -0.4340 1.3211 1.8106 29523TIP3 H245144 2.502 8.581 9.534 -0.2567 -0.6250 -1.0703 29524TIP3 OH245145 5.464 10.045 9.563 -0.1084 -0.1106 0.0836 29524TIP3 H145146 5.368 10.043 9.559 -0.0881 0.4781 -2.2389 29524TIP3 H245147 5.485 10.136 9.582 -0.0007 -0.1930 0.3623 29525TIP3 OH245148 5.419 9.664 8.879 0.0806 0.1238 0.2888 29525TIP3 H145149 5.486 9.619 8.931 -0.0828 -1.0293 -0.4572 29525TIP3 H245150 5.468 9.705 8.807 -0.1268 -2.5534 -1.5379 29526TIP3 OH245151 4.188 3.417 8.730 0.6745 -0.6426 -0.3326 29526TIP3 H145152 4.234 3.339 8.698 1.0036 0.0613 -1.6268 29526TIP3 H245153 4.214 3.423 8.822 0.2639 -2.3250 -0.0735 29527TIP3 OH245154 11.016 8.098 2.755 0.7788 0.4386 0.4618 29527TIP3 H145155 11.105 8.115 2.723 0.2894 3.2686 0.3151 29527TIP3 H245156 11.028 8.048 2.835 2.2715 -2.3087 -1.3259 29528TIP3 OH245157 8.127 1.846 2.635 -0.5659 -0.5245 0.6576 29528TIP3 H145158 8.054 1.898 2.600 0.1791 -0.8637 -1.5521 29528TIP3 H245159 8.147 1.887 2.720 -1.5962 1.2244 0.1142 29529TIP3 OH245160 1.497 1.041 3.134 0.3161 -0.6313 0.0936 29529TIP3 H145161 1.525 1.132 3.133 0.2290 -0.5943 0.8351 29529TIP3 H245162 1.406 1.044 3.104 0.2177 -0.4398 0.4075 29530TIP3 OH245163 6.820 6.980 12.430 0.0366 0.2704 -0.0337 29530TIP3 H145164 6.854 7.056 12.479 0.2095 0.7251 -0.8405 29530TIP3 H245165 6.868 6.905 12.466 0.7420 0.7027 -0.0464 29531TIP3 OH245166 2.249 3.005 12.912 -0.1111 -0.1258 0.5354 29531TIP3 H145167 2.284 3.088 12.946 1.5260 -1.0861 1.2852 29531TIP3 H245168 2.254 3.015 12.817 -1.0781 1.0861 0.5805 29532TIP3 OH245169 6.250 1.028 7.932 0.7821 -0.3370 -0.2089 29532TIP3 H145170 6.300 1.091 7.879 2.0592 -0.3839 0.8858 29532TIP3 H245171 6.315 0.966 7.964 0.5315 0.9785 3.2587 29533TIP3 OH245172 4.387 0.553 3.662 0.0570 -0.2719 -0.1708 29533TIP3 H145173 4.454 0.530 3.726 0.5182 -0.6570 -0.7722 29533TIP3 H245174 4.428 0.621 3.608 -0.9688 1.3696 1.0268 29534TIP3 OH245175 5.155 0.115 0.704 0.0423 0.7731 -0.1851 29534TIP3 H145176 5.088 0.052 0.677 -0.8444 -0.0368 3.3483 29534TIP3 H245177 5.238 0.074 0.683 -0.5425 -1.0841 0.9088 29535TIP3 OH245178 10.158 7.925 8.786 -0.0361 -0.5362 0.0606 29535TIP3 H145179 10.218 7.958 8.719 0.5980 -0.0208 0.8620 29535TIP3 H245180 10.076 7.973 8.771 -0.0652 -0.7994 -0.6554 29536TIP3 OH245181 6.489 2.971 10.323 -0.2563 -0.3149 0.1619 29536TIP3 H145182 6.403 3.001 10.353 -0.0364 -0.8915 1.4104 29536TIP3 H245183 6.551 3.014 10.382 0.2513 -0.7374 -0.0587 29537TIP3 OH245184 10.324 9.715 12.021 0.2855 -0.2579 -0.5765 29537TIP3 H145185 10.268 9.725 12.098 -0.4844 -0.6632 -1.0650 29537TIP3 H245186 10.352 9.623 12.023 1.9541 0.2313 0.3232 29538TIP3 OH245187 7.900 1.129 0.939 -0.4223 -0.3692 0.2658 29538TIP3 H145188 7.815 1.136 0.984 0.4014 -0.2059 1.8805 29538TIP3 H245189 7.946 1.060 0.987 1.1125 0.9186 0.7418 29539TIP3 OH245190 10.900 6.236 2.408 -0.1725 0.4343 0.1767 29539TIP3 H145191 10.905 6.216 2.314 2.0787 -0.2900 0.4014 29539TIP3 H245192 10.958 6.173 2.449 -1.4799 0.4433 2.1492 29540TIP3 OH245193 11.592 8.080 1.323 0.0429 0.1636 -0.0490 29540TIP3 H145194 11.662 8.048 1.266 -1.8128 -1.2642 -1.6382 29540TIP3 H245195 11.603 8.031 1.404 -0.1312 -1.3999 -0.9187 29541TIP3 OH245196 3.876 7.030 4.098 -0.3024 0.5110 0.4592 29541TIP3 H145197 3.814 7.076 4.042 -0.3862 0.8639 0.8425 29541TIP3 H245198 3.826 7.007 4.176 -0.9155 -2.2246 -0.6221 29542TIP3 OH245199 0.036 7.425 10.821 0.1403 -0.6457 -0.0855 29542TIP3 H145200 0.123 7.464 10.810 0.3824 -1.2118 -0.2322 29542TIP3 H245201 0.052 7.348 10.877 -0.7813 1.2082 2.9454 29543TIP3 OH245202 1.394 1.115 1.072 0.8157 0.6183 -0.3431 29543TIP3 H145203 1.298 1.123 1.075 0.6014 -1.0921 -1.4001 29543TIP3 H245204 1.419 1.090 1.161 0.3640 1.6721 0.0937 29544TIP3 OH245205 7.055 10.327 2.380 -0.1054 -0.2284 -0.6264 29544TIP3 H145206 6.960 10.335 2.378 -0.1514 -0.1677 0.9281 29544TIP3 H245207 7.073 10.237 2.351 -0.8586 -1.3492 2.1292 29545TIP3 OH245208 4.638 1.881 4.000 0.2877 -0.0018 0.4409 29545TIP3 H145209 4.591 1.890 3.917 0.8885 -0.1838 0.0718 29545TIP3 H245210 4.729 1.868 3.974 -0.0090 -5.3194 0.8362 29546TIP3 OH245211 6.601 8.651 2.486 0.5620 -0.6904 0.0924 29546TIP3 H145212 6.551 8.701 2.551 0.6185 -0.4331 -0.0630 29546TIP3 H245213 6.566 8.679 2.401 1.4412 0.0014 -0.0522 29547TIP3 OH245214 3.140 8.757 2.428 0.1938 0.2803 1.0833 29547TIP3 H145215 3.206 8.698 2.463 -0.3124 -0.8895 0.1232 29547TIP3 H245216 3.062 8.741 2.482 -0.2579 -0.7232 0.1589 29548TIP3 OH245217 6.959 1.975 8.965 -0.1017 -0.2718 0.3441 29548TIP3 H145218 6.871 2.014 8.966 -1.1495 -2.3500 -1.6175 29548TIP3 H245219 7.018 2.049 8.952 -1.8465 0.9125 -1.4132 29549TIP3 OH245220 5.461 7.440 12.739 0.0059 0.0098 0.0721 29549TIP3 H145221 5.370 7.415 12.724 1.2088 -3.5419 -2.6113 29549TIP3 H245222 5.478 7.510 12.677 -0.2129 -1.2963 -1.5131 29550TIP3 OH245223 7.944 1.985 1.513 0.4340 0.1447 0.9031 29550TIP3 H145224 8.033 1.967 1.482 0.2633 -1.3379 1.1846 29550TIP3 H245225 7.887 1.946 1.446 -0.1671 4.0003 -1.0983 29551TIP3 OH245226 8.626 0.157 1.093 -0.1908 -0.1962 0.0605 29551TIP3 H145227 8.604 0.250 1.093 -1.0719 -0.3396 -2.0375 29551TIP3 H245228 8.654 0.138 1.183 -1.1634 1.8069 0.8348 29552TIP3 OH245229 10.512 3.044 4.311 0.5024 0.0442 0.7390 29552TIP3 H145230 10.579 3.067 4.375 -0.5636 2.4084 1.1280 29552TIP3 H245231 10.486 3.128 4.272 0.8717 -1.2377 -2.6179 29553TIP3 OH245232 10.111 5.338 10.274 0.2585 -0.2972 -0.7301 29553TIP3 H145233 10.196 5.330 10.318 -0.4203 -0.4307 0.5917 29553TIP3 H245234 10.065 5.406 10.322 -0.3226 -0.0778 -1.5762 29554TIP3 OH245235 8.572 8.049 2.569 0.5406 0.4050 0.1718 29554TIP3 H145236 8.660 8.016 2.586 1.2344 1.4217 -1.2468 29554TIP3 H245237 8.519 7.970 2.560 1.2861 -0.2233 1.0482 29555TIP3 OH245238 5.525 5.765 4.374 -0.0206 0.3524 -0.3626 29555TIP3 H145239 5.446 5.712 4.384 0.0714 0.0615 -1.1457 29555TIP3 H245240 5.595 5.709 4.409 0.0080 0.1390 -0.7574 29556TIP3 OH245241 4.461 1.901 5.012 -0.2089 0.0598 -0.1925 29556TIP3 H145242 4.443 1.988 4.977 -0.8597 -0.2854 -0.7500 29556TIP3 H245243 4.379 1.875 5.056 -0.8452 -1.1886 -2.0029 29557TIP3 OH245244 1.925 2.723 3.312 0.0952 0.2685 -0.2174 29557TIP3 H145245 1.994 2.659 3.329 0.6877 0.5576 -1.4344 29557TIP3 H245246 1.953 2.768 3.232 -0.9979 1.0954 -0.1575 29558TIP3 OH245247 11.285 9.828 11.891 0.0259 0.1025 0.1859 29558TIP3 H145248 11.379 9.816 11.883 0.1322 0.6774 0.5016 29558TIP3 H245249 11.259 9.873 11.811 0.5699 2.9392 1.4797 29559TIP3 OH245250 0.313 10.753 4.071 -0.9086 0.4308 -0.8427 29559TIP3 H145251 0.313 10.657 4.068 -1.5496 0.4395 -2.3109 29559TIP3 H245252 0.320 10.775 4.164 1.6054 -1.0059 -0.5975 29560TIP3 OH245253 11.350 4.101 10.372 0.6818 -0.0983 0.2877 29560TIP3 H145254 11.343 4.026 10.430 0.0915 -1.2176 -1.1863 29560TIP3 H245255 11.425 4.151 10.406 -0.9535 0.5041 3.3067 29561TIP3 OH245256 3.668 11.646 4.582 0.5828 -0.3797 -0.3516 29561TIP3 H145257 3.674 11.607 4.669 -0.0546 1.2019 0.4350 29561TIP3 H245258 3.642 11.737 4.598 -2.1637 -0.6996 -2.3073 29562TIP3 OH245259 11.785 9.668 9.963 0.2013 -0.2444 -0.3985 29562TIP3 H145260 11.716 9.680 10.027 0.6870 -0.6142 0.2106 29562TIP3 H245261 11.791 9.574 9.951 2.4012 -0.4681 1.6385 29563TIP3 OH245262 2.445 11.425 10.713 0.8197 0.3484 -0.0744 29563TIP3 H145263 2.540 11.431 10.709 0.9393 -1.2453 -0.5364 29563TIP3 H245264 2.415 11.449 10.625 0.8650 0.1050 -0.1584 29564TIP3 OH245265 4.768 0.165 3.631 0.3348 0.1631 -0.1183 29564TIP3 H145266 4.809 0.123 3.706 0.1860 0.2092 -0.0096 29564TIP3 H245267 4.814 0.129 3.555 0.4676 0.0967 -0.0066 29565TIP3 OH245268 1.776 2.524 10.975 -0.1394 0.8360 -0.5067 29565TIP3 H145269 1.739 2.515 11.062 -0.8003 -0.3017 -0.8859 29565TIP3 H245270 1.784 2.618 10.962 -2.0353 1.1068 -0.0271 29566TIP3 OH245271 10.982 4.232 12.226 0.6436 -0.3906 -0.0429 29566TIP3 H145272 10.974 4.179 12.306 0.8871 -0.9388 -0.3744 29566TIP3 H245273 10.892 4.258 12.206 0.2022 -2.4993 -1.0633 29567TIP3 OH245274 3.268 3.698 12.517 -0.4052 -0.2994 -0.2942 29567TIP3 H145275 3.293 3.639 12.588 -2.0234 0.6703 1.1565 29567TIP3 H245276 3.214 3.644 12.459 1.7601 -1.3758 -1.4279 29568TIP3 OH245277 11.510 9.031 1.951 -0.2544 0.4731 -0.0533 29568TIP3 H145278 11.427 9.053 1.908 0.1285 2.6456 0.1640 29568TIP3 H245279 11.496 8.944 1.987 -2.0261 0.2948 -1.0339 29569TIP3 OH245280 2.961 6.284 2.668 -0.1618 0.5438 0.1541 29569TIP3 H145281 2.964 6.196 2.630 -0.6886 0.0562 1.2127 29569TIP3 H245282 2.928 6.339 2.597 -0.5707 -0.2460 -0.2862 29570TIP3 OH245283 1.340 0.840 10.807 -0.0613 0.5737 -0.0408 29570TIP3 H145284 1.369 0.779 10.874 0.5096 -0.7401 -1.4444 29570TIP3 H245285 1.252 0.811 10.784 -0.1566 0.8660 -0.0580 29571TIP3 OH245286 3.467 5.172 12.684 0.4821 0.2535 -0.6742 29571TIP3 H145287 3.389 5.196 12.633 1.2297 -1.2114 -2.6344 29571TIP3 H245288 3.491 5.253 12.729 -1.7488 0.9286 -0.5481 29572TIP3 OH245289 7.165 1.533 0.395 0.1924 -0.2414 0.3813 29572TIP3 H145290 7.208 1.449 0.383 3.5529 1.6773 -2.9762 29572TIP3 H245291 7.210 1.573 0.470 1.7109 0.2230 -0.7411 29573TIP3 OH245292 3.959 9.401 5.181 -0.5072 0.1967 0.1849 29573TIP3 H145293 3.975 9.491 5.209 -0.6128 0.5822 -0.9339 29573TIP3 H245294 4.033 9.351 5.217 -0.3017 0.7753 0.5795 29574TIP3 OH245295 0.817 9.843 2.757 0.4072 0.1162 -0.2776 29574TIP3 H145296 0.771 9.787 2.820 -1.9281 -0.0831 -2.0323 29574TIP3 H245297 0.890 9.789 2.727 -0.3905 -1.0767 -0.1532 29575TIP3 OH245298 6.925 7.806 2.208 0.5976 -0.2534 -0.8030 29575TIP3 H145299 6.872 7.880 2.179 0.9927 0.3045 -0.1509 29575TIP3 H245300 6.930 7.748 2.132 -0.6605 -0.1559 -0.9675 29576TIP3 OH245301 2.165 3.583 12.404 0.6499 0.4251 -0.1235 29576TIP3 H145302 2.123 3.669 12.403 3.5063 1.9489 0.4880 29576TIP3 H245303 2.170 3.559 12.497 -1.4810 -1.2187 -0.3532 29577TIP3 OH245304 9.224 8.603 12.337 0.6740 -0.0720 0.0609 29577TIP3 H145305 9.183 8.532 12.288 1.4597 0.2107 -1.0335 29577TIP3 H245306 9.316 8.578 12.343 1.1127 1.1976 -0.9986 29578TIP3 OH245307 7.812 7.354 10.596 -0.4130 -0.7129 0.2526 29578TIP3 H145308 7.877 7.424 10.587 0.3695 -1.2973 1.2192 29578TIP3 H245309 7.835 7.292 10.526 -0.8251 -0.2364 -0.3141 29579TIP3 OH245310 6.856 4.915 11.057 -0.7136 -0.1744 -0.1443 29579TIP3 H145311 6.825 4.991 11.107 0.5660 0.9421 -0.9536 29579TIP3 H245312 6.924 4.877 11.112 -1.3798 -0.7637 0.2762 29580TIP3 OH245313 9.172 10.593 1.394 -0.1248 -0.0441 0.4237 29580TIP3 H145314 9.100 10.533 1.375 -0.1681 -0.0203 0.5164 29580TIP3 H245315 9.250 10.544 1.367 0.1217 -1.3471 3.2050 29581TIP3 OH245316 6.896 8.205 1.398 0.3660 -0.2480 -0.1318 29581TIP3 H145317 6.836 8.234 1.466 -1.1763 0.2019 -1.6206 29581TIP3 H245318 6.848 8.136 1.351 1.4052 -0.5918 -0.7366 29582TIP3 OH245319 4.322 3.351 3.346 0.2827 -1.0129 0.6759 29582TIP3 H145320 4.339 3.436 3.305 -0.1573 -1.4815 -0.5441 29582TIP3 H245321 4.300 3.371 3.436 -1.8040 0.3747 -0.0662 29583TIP3 OH245322 9.027 11.308 2.719 -0.3142 -0.5015 0.6600 29583TIP3 H145323 9.093 11.278 2.657 0.8590 0.1016 1.5991 29583TIP3 H245324 8.992 11.389 2.680 -0.5507 -0.8416 0.1489 29584TIP3 OH245325 5.274 0.858 1.382 -0.0863 -0.6307 -0.2359 29584TIP3 H145326 5.280 0.771 1.342 1.1744 -0.7059 0.0921 29584TIP3 H245327 5.309 0.917 1.315 1.5927 -0.7027 0.5363 29585TIP3 OH245328 4.710 3.307 4.233 -0.0040 -0.1282 -0.3568 29585TIP3 H145329 4.619 3.278 4.242 -0.6822 2.1806 0.8722 29585TIP3 H245330 4.706 3.382 4.175 1.3592 -0.8451 -1.4422 29586TIP3 OH245331 10.189 0.385 3.475 -0.9985 -1.1316 0.2004 29586TIP3 H145332 10.264 0.374 3.534 0.0124 2.2389 -0.2456 29586TIP3 H245333 10.185 0.479 3.459 -3.0406 -1.5929 -2.8059 29587TIP3 OH245334 7.474 1.994 12.205 0.3500 -0.1821 0.1770 29587TIP3 H145335 7.431 1.960 12.283 1.9170 0.8109 1.5224 29587TIP3 H245336 7.505 1.916 12.159 0.3180 -0.7373 1.0728 29588TIP3 OH245337 7.015 6.873 3.531 -0.5433 0.1700 -0.3435 29588TIP3 H145338 7.049 6.830 3.610 -1.7817 1.4380 0.9279 29588TIP3 H245339 7.068 6.836 3.459 -0.1180 -1.8356 0.9230 29589TIP3 OH245340 11.254 4.876 9.650 -0.3136 -0.2586 0.8898 29589TIP3 H145341 11.171 4.839 9.621 -0.5896 1.2666 -0.4149 29589TIP3 H245342 11.282 4.820 9.723 -1.3902 -2.0913 -0.0538 29590TIP3 OH245343 2.174 1.460 10.025 -0.3238 -0.4130 0.4389 29590TIP3 H145344 2.080 1.445 10.009 -0.4363 -0.7229 1.3651 29590TIP3 H245345 2.192 1.414 10.106 0.5493 -0.0016 0.4859 29591TIP3 OH245346 3.182 2.187 5.386 0.1760 0.2553 -0.4328 29591TIP3 H145347 3.101 2.162 5.431 -0.9373 -1.0427 -2.9577 29591TIP3 H245348 3.215 2.261 5.437 -2.2172 0.3876 1.1107 29592TIP3 OH245349 5.238 7.219 4.245 0.3593 -0.1149 -0.0009 29592TIP3 H145350 5.214 7.155 4.312 1.0236 -0.4758 -0.1011 29592TIP3 H245351 5.239 7.303 4.291 -2.0653 0.0961 -0.1997 29593TIP3 OH245352 4.166 10.737 12.268 0.1984 0.3839 -0.1171 29593TIP3 H145353 4.111 10.771 12.338 3.2732 1.0572 2.2143 29593TIP3 H245354 4.202 10.815 12.226 -0.3729 -0.0324 -1.4320 29594TIP3 OH245355 7.481 5.393 1.846 0.4158 -0.7645 0.0406 29594TIP3 H145356 7.394 5.352 1.846 0.2073 -0.3671 -1.3869 29594TIP3 H245357 7.471 5.469 1.902 -0.6496 0.1946 -1.3604 29595TIP3 OH245358 8.190 10.462 9.173 -0.0960 -0.1062 -0.0388 29595TIP3 H145359 8.158 10.462 9.263 -0.3218 -0.4852 -0.1194 29595TIP3 H245360 8.277 10.422 9.179 0.0867 0.3054 0.0788 29596TIP3 OH245361 1.610 2.239 3.536 -0.0583 -0.4416 0.2955 29596TIP3 H145362 1.564 2.166 3.578 -0.6936 0.4622 1.2298 29596TIP3 H245363 1.602 2.311 3.598 2.1767 -0.0762 0.2548 29597TIP3 OH245364 8.911 6.912 3.727 -0.1448 -0.2991 -0.5838 29597TIP3 H145365 8.859 6.960 3.791 -0.4298 -1.3528 0.0062 29597TIP3 H245366 8.957 6.846 3.778 1.6506 0.4622 -1.1173 29598TIP3 OH245367 0.795 11.364 11.894 0.1238 -0.0094 -0.4403 29598TIP3 H145368 0.703 11.341 11.904 -0.1443 0.7431 -1.0675 29598TIP3 H245369 0.841 11.304 11.952 -0.6939 -0.9090 -0.6892 29599TIP3 OH245370 1.745 8.373 7.626 0.4448 0.3363 -0.0994 29599TIP3 H145371 1.675 8.358 7.563 -0.2781 1.3681 0.4159 29599TIP3 H245372 1.783 8.287 7.641 -1.7254 -0.5746 0.7514 29600TIP3 OH245373 7.161 0.114 11.716 0.2477 0.4098 0.6685 29600TIP3 H145374 7.152 0.174 11.790 1.2373 -1.7463 2.6979 29600TIP3 H245375 7.242 0.065 11.735 0.1228 -0.7308 -1.4638 29601TIP3 OH245376 10.643 2.694 4.395 0.6539 -0.3697 -0.7046 29601TIP3 H145377 10.723 2.645 4.375 0.0252 -1.0330 -1.7708 29601TIP3 H245378 10.618 2.734 4.311 -0.2938 -0.4482 -0.4767 29602TIP3 OH245379 8.292 5.452 2.697 0.3847 0.0866 0.5360 29602TIP3 H145380 8.251 5.538 2.709 0.3338 0.3258 -1.1486 29602TIP3 H245381 8.256 5.420 2.614 2.3323 -0.4138 -0.1637 29603TIP3 OH245382 6.633 8.001 12.908 0.1576 0.4362 -0.0678 29603TIP3 H145383 6.578 7.923 12.909 1.1888 -0.3497 -1.0914 29603TIP3 H245384 6.658 8.011 12.816 0.6952 1.5126 0.1775 29604TIP3 OH245385 2.487 8.637 11.984 0.7946 0.9613 -0.0686 29604TIP3 H145386 2.467 8.602 12.071 -1.6300 1.0753 -0.5315 29604TIP3 H245387 2.526 8.563 11.937 -0.1822 0.1639 0.3453 29605TIP3 OH245388 8.903 1.639 3.965 -0.0172 -0.2440 0.2046 29605TIP3 H145389 8.894 1.717 3.911 2.4873 -0.5674 -0.8262 29605TIP3 H245390 8.946 1.670 4.045 -2.4054 -0.0184 1.5011 29606TIP3 OH245391 1.576 7.424 3.225 0.1901 0.2248 -0.3180 29606TIP3 H145392 1.500 7.396 3.275 0.4477 -0.5208 -0.3419 29606TIP3 H245393 1.646 7.365 3.252 1.0818 1.6159 0.5779 29607TIP3 OH245394 2.136 0.489 12.272 0.1387 0.2517 0.2153 29607TIP3 H145395 2.210 0.430 12.277 0.9268 1.0448 -1.3124 29607TIP3 H245396 2.163 0.566 12.322 -0.7321 -0.4591 1.8711 29608TIP3 OH245397 11.864 6.818 9.959 -1.1391 -0.2036 -0.3759 29608TIP3 H145398 11.943 6.851 10.002 -1.7393 -1.0549 1.4412 29608TIP3 H245399 11.888 6.815 9.866 1.2514 -1.2239 0.1999 29609TIP3 OH245400 7.670 5.316 11.724 -0.2574 0.0473 -0.2040 29609TIP3 H145401 7.734 5.251 11.754 -1.1040 -0.8175 -0.2246 29609TIP3 H245402 7.639 5.357 11.804 -0.2198 -0.0500 -0.1383 29610TIP3 OH245403 11.323 7.788 8.969 0.3411 0.4602 0.1794 29610TIP3 H145404 11.274 7.734 9.031 0.0302 1.0323 0.4513 29610TIP3 H245405 11.256 7.824 8.911 0.8557 -2.2869 -2.3376 29611TIP3 OH245406 6.268 3.641 4.754 -0.5010 -0.1252 0.6727 29611TIP3 H145407 6.266 3.600 4.840 -0.3821 0.1326 0.8022 29611TIP3 H245408 6.212 3.587 4.699 1.2995 -1.7090 0.2722 29612TIP3 OH245409 9.025 7.312 0.528 -0.2213 -0.1934 -0.0362 29612TIP3 H145410 9.087 7.376 0.494 0.9220 -1.2768 -0.0353 29612TIP3 H245411 9.040 7.311 0.622 -0.1200 -0.5914 -0.0561 29613TIP3 OH245412 4.076 10.245 8.179 -0.0640 0.6206 -0.2938 29613TIP3 H145413 4.117 10.305 8.117 2.9997 -2.3346 -1.4469 29613TIP3 H245414 4.015 10.193 8.127 -1.2482 1.3590 0.3015 29614TIP3 OH245415 5.999 3.651 3.152 0.1838 -0.2974 -0.7275 29614TIP3 H145416 6.029 3.599 3.077 -1.0466 2.4066 -3.3001 29614TIP3 H245417 6.070 3.713 3.168 0.6735 -1.1935 0.8184 29615TIP3 OH245418 11.459 10.357 0.618 0.7612 0.1440 -0.7859 29615TIP3 H145419 11.399 10.308 0.561 -1.5665 1.6701 0.2125 29615TIP3 H245420 11.513 10.290 0.660 -2.0320 -1.6146 0.2528 29616TIP3 OH245421 9.149 4.277 2.791 0.3778 -0.0801 -0.3331 29616TIP3 H145422 9.225 4.262 2.734 2.3513 -0.6187 2.2870 29616TIP3 H245423 9.159 4.214 2.862 -0.7209 2.0238 1.8288 29617TIP3 OH245424 1.519 6.006 0.189 0.2318 0.2417 0.4447 29617TIP3 H145425 1.453 6.067 0.222 -0.1761 -0.0170 0.1182 29617TIP3 H245426 1.527 6.027 0.096 -0.9349 -1.0962 -0.0034 29618TIP3 OH245427 7.522 7.040 3.961 0.4112 -0.6306 -0.0640 29618TIP3 H145428 7.445 7.083 3.998 1.0850 -0.5827 1.3551 29618TIP3 H245429 7.559 7.105 3.901 -0.5614 -0.6167 -0.6832 29619TIP3 OH245430 4.029 9.709 1.824 0.4663 -0.8212 -0.0291 29619TIP3 H145431 4.119 9.696 1.795 1.2439 -0.1620 1.8939 29619TIP3 H245432 4.037 9.724 1.918 -1.5739 0.2652 0.0142 29620TIP3 OH245433 5.160 0.535 10.527 -0.0851 0.4778 0.2823 29620TIP3 H145434 5.161 0.446 10.563 -0.1252 0.3096 -0.1353 29620TIP3 H245435 5.080 0.539 10.475 1.2146 -0.0910 -1.8637 29621TIP3 OH245436 5.761 6.704 10.744 0.2964 -0.6509 -0.5280 29621TIP3 H145437 5.849 6.667 10.733 -0.2957 -2.5279 0.6501 29621TIP3 H245438 5.706 6.650 10.687 -0.3264 -0.4744 -0.0966 29622TIP3 OH245439 3.945 8.254 10.491 0.3910 -0.4813 -0.4662 29622TIP3 H145440 4.012 8.312 10.455 0.2345 0.3621 0.5502 29622TIP3 H245441 3.987 8.214 10.567 1.0836 -3.0587 -2.0698 29623TIP3 OH245442 8.369 6.759 10.883 -1.0470 -0.5473 0.1133 29623TIP3 H145443 8.448 6.776 10.934 -0.7799 -2.3269 0.3695 29623TIP3 H245444 8.301 6.746 10.949 -2.2398 3.3468 -0.0816 29624TIP3 OH245445 10.877 11.001 8.788 0.1463 0.3085 0.0866 29624TIP3 H145446 10.931 10.983 8.865 0.8470 1.3439 -0.1389 29624TIP3 H245447 10.894 11.093 8.768 -1.7494 0.6906 0.0353 29625TIP3 OH245448 1.190 0.667 1.374 -0.1501 0.0070 -0.4257 29625TIP3 H145449 1.160 0.731 1.309 -1.0388 -1.1999 -1.2462 29625TIP3 H245450 1.280 0.694 1.393 0.5927 -0.2548 -3.0958 29626TIP3 OH245451 10.806 7.813 4.029 -0.3875 0.6892 0.6381 29626TIP3 H145452 10.879 7.768 3.987 0.5665 2.5163 0.2293 29626TIP3 H245453 10.804 7.777 4.118 -0.8507 -1.4291 -0.1763 29627TIP3 OH245454 8.682 11.147 7.852 -0.1446 -0.0832 0.2880 29627TIP3 H145455 8.744 11.213 7.880 -0.7900 0.1231 1.2750 29627TIP3 H245456 8.709 11.067 7.898 0.0823 -0.2828 -0.1863 29628TIP3 OH245457 3.937 5.384 1.414 -0.1516 -0.3892 0.6398 29628TIP3 H145458 3.971 5.441 1.345 0.4241 -0.2491 1.0400 29628TIP3 H245459 3.993 5.401 1.490 -1.7263 0.6312 1.6403 29629TIP3 OH245460 8.370 3.763 1.050 0.7395 -0.0568 0.3310 29629TIP3 H145461 8.280 3.746 1.077 0.9245 -0.6117 0.6145 29629TIP3 H245462 8.413 3.795 1.129 0.8588 -0.0606 0.2674 29630TIP3 OH245463 4.750 10.406 2.247 0.1249 -0.7558 -0.5227 29630TIP3 H145464 4.698 10.354 2.309 -0.1554 -1.0487 -0.9988 29630TIP3 H245465 4.725 10.497 2.265 -0.4114 -0.8836 -0.6170 29631TIP3 OH245466 6.128 1.489 8.324 -0.1539 0.6878 -0.6450 29631TIP3 H145467 6.135 1.566 8.380 1.1437 -0.5541 1.0124 29631TIP3 H245468 6.216 1.479 8.287 -0.8409 1.1441 -2.5069 29632TIP3 OH245469 4.269 0.638 0.139 0.2689 -0.3138 -0.5249 29632TIP3 H145470 4.292 0.563 0.193 -0.5842 -0.0838 0.1932 29632TIP3 H245471 4.256 0.602 0.051 0.4797 -0.8926 -0.3221 29633TIP3 OH245472 6.879 6.952 12.877 -0.2523 -0.4320 0.4862 29633TIP3 H145473 6.947 6.943 12.810 -0.4423 -0.3816 0.2866 29633TIP3 H245474 6.797 6.948 12.828 -0.4920 -2.8205 0.9285 29634TIP3 OH245475 7.385 0.229 11.031 0.6389 -0.6790 0.2493 29634TIP3 H145476 7.414 0.226 10.940 -0.6169 -0.7431 -0.1715 29634TIP3 H245477 7.290 0.215 11.026 0.7332 -1.9828 1.6741 29635TIP3 OH245478 0.908 7.124 1.827 -0.0613 -0.5147 0.0251 29635TIP3 H145479 0.930 7.172 1.748 -1.3722 -0.9333 -0.6206 29635TIP3 H245480 0.913 7.032 1.802 -2.2163 -0.6341 -0.0996 29636TIP3 OH245481 10.299 3.099 3.390 -0.4794 0.0040 -0.3173 29636TIP3 H145482 10.237 3.105 3.317 -1.5295 -0.9126 0.4467 29636TIP3 H245483 10.264 3.027 3.444 1.3476 -0.6278 0.0769 29637TIP3 OH245484 1.133 10.675 0.694 -0.0855 0.6543 -0.1821 29637TIP3 H145485 1.131 10.621 0.614 0.5764 -0.4872 0.5355 29637TIP3 H245486 1.079 10.751 0.673 -0.3747 0.1147 -1.5294 29638TIP3 OH245487 11.782 10.382 11.606 -0.2088 0.0563 -0.1095 29638TIP3 H145488 11.720 10.326 11.558 0.7115 -1.6266 0.5620 29638TIP3 H245489 11.864 10.332 11.605 0.8561 1.7466 -0.0634 29639TIP3 OH245490 5.091 1.977 2.472 0.5793 -0.3609 -0.2198 29639TIP3 H145491 5.122 2.057 2.430 1.7041 0.5821 2.2217 29639TIP3 H245492 4.996 1.988 2.477 0.8177 1.4939 1.2280 29640TIP3 OH245493 4.137 2.893 1.689 -0.1065 -0.5610 0.5349 29640TIP3 H145494 4.180 2.872 1.606 0.0503 0.9207 0.2087 29640TIP3 H245495 4.059 2.943 1.663 -1.0882 -1.6904 1.2083 29641TIP3 OH245496 6.364 1.859 11.760 0.1352 0.0841 -0.1579 29641TIP3 H145497 6.434 1.875 11.822 -0.9173 0.8142 0.8941 29641TIP3 H245498 6.358 1.939 11.708 -0.1513 0.1696 0.0037 29642TIP3 OH245499 9.052 10.025 4.214 -0.2355 0.4321 0.5802 29642TIP3 H145500 9.111 10.024 4.139 0.4923 -0.7341 1.1395 29642TIP3 H245501 9.075 9.946 4.263 -3.2823 -0.8961 0.0404 29643TIP3 OH245502 1.517 9.293 9.276 -0.2632 0.6044 -0.1777 29643TIP3 H145503 1.547 9.383 9.293 2.2352 -0.0543 -0.7805 29643TIP3 H245504 1.592 9.238 9.296 -2.0456 -1.5235 1.1603 29644TIP3 OH245505 7.039 9.180 0.818 -0.2205 0.0249 -0.6043 29644TIP3 H145506 7.073 9.268 0.802 -0.5386 0.2789 0.0694 29644TIP3 H245507 7.109 9.135 0.865 -0.8406 0.6146 0.9746 29645TIP3 OH245508 4.747 3.953 2.813 -0.1587 0.5315 0.5600 29645TIP3 H145509 4.787 3.994 2.736 -1.2408 1.5623 0.5224 29645TIP3 H245510 4.795 3.989 2.887 -1.0926 1.9025 0.5256 29646TIP3 OH245511 6.567 1.320 1.116 -0.3070 -0.2193 0.5039 29646TIP3 H145512 6.486 1.357 1.081 0.1201 -0.2351 -0.5275 29646TIP3 H245513 6.570 1.350 1.207 -0.8539 0.8213 0.1930 29647TIP3 OH245514 10.190 9.219 2.307 0.6587 0.1229 -0.0180 29647TIP3 H145515 10.283 9.239 2.308 1.0453 -1.3811 -1.5458 29647TIP3 H245516 10.173 9.187 2.219 -2.1848 3.9806 -1.1515 29648TIP3 OH245517 11.464 6.128 0.569 -0.2295 0.0949 0.5609 29648TIP3 H145518 11.536 6.183 0.598 -0.9318 0.2758 2.0320 29648TIP3 H245519 11.503 6.069 0.504 1.2913 0.0348 1.4936 29649TIP3 OH245520 5.985 10.118 9.945 -0.4275 0.1751 0.4527 29649TIP3 H145521 5.976 10.037 9.994 -1.3778 -0.2010 -0.3087 29649TIP3 H245522 5.925 10.179 9.989 0.0190 0.3657 0.8052 29650TIP3 OH245523 7.418 10.391 9.440 -0.1609 -0.0847 -0.2776 29650TIP3 H145524 7.433 10.481 9.409 -0.7832 -0.4125 -1.6229 29650TIP3 H245525 7.323 10.382 9.440 -0.1813 -1.9262 -4.0549 29651TIP3 OH245526 1.749 5.272 12.264 0.2876 -0.4171 -0.7341 29651TIP3 H145527 1.825 5.314 12.225 -1.6022 1.1725 -3.0583 29651TIP3 H245528 1.689 5.344 12.284 -0.4293 -1.5439 1.6205 29652TIP3 OH245529 5.763 0.751 1.792 0.4803 0.3073 -0.0144 29652TIP3 H145530 5.723 0.664 1.795 1.3700 -0.1004 1.3636 29652TIP3 H245531 5.744 0.789 1.878 -1.8203 2.4431 -1.3382 29653TIP3 OH245532 9.610 8.927 3.465 1.0600 -0.0736 0.1468 29653TIP3 H145533 9.600 8.902 3.557 -0.8590 1.1767 0.3303 29653TIP3 H245534 9.599 8.845 3.417 -0.0442 -0.4327 0.9594 29654TIP3 OH245535 4.216 0.851 9.367 0.2974 0.0883 -0.0527 29654TIP3 H145536 4.127 0.838 9.401 -1.5336 0.5573 -4.1094 29654TIP3 H245537 4.227 0.782 9.302 1.0388 2.6284 -2.8117 29655TIP3 OH245538 7.978 5.344 3.710 0.1100 0.3482 -0.2876 29655TIP3 H145539 7.903 5.379 3.757 -1.9735 -2.0508 -1.5757 29655TIP3 H245540 8.023 5.288 3.773 1.2899 2.2623 0.6679 29656TIP3 OH245541 4.777 3.389 11.949 0.0310 0.4732 -0.1990 29656TIP3 H145542 4.769 3.482 11.924 1.5504 0.1627 -2.0837 29656TIP3 H245543 4.751 3.387 12.041 0.0440 2.7975 -0.0708 29657TIP3 OH245544 9.540 8.290 10.223 0.2853 -0.3597 -0.5862 29657TIP3 H145545 9.527 8.382 10.198 -0.8347 0.1039 1.5006 29657TIP3 H245546 9.459 8.246 10.197 -0.1650 -0.2348 0.5640 29658TIP3 OH245547 2.140 5.250 1.569 0.4178 0.2916 0.7417 29658TIP3 H145548 2.175 5.189 1.503 -2.3255 -1.3235 0.6389 29658TIP3 H245549 2.151 5.205 1.652 -0.1051 0.3662 0.8571 29659TIP3 OH245550 10.191 8.494 11.508 -0.1294 -0.1208 -0.2007 29659TIP3 H145551 10.218 8.442 11.583 -0.1106 -0.4607 -0.4377 29659TIP3 H245552 10.271 8.535 11.476 -0.3621 1.2159 0.8468 29660TIP3 OH245553 7.678 8.856 0.740 -0.0449 -0.1004 0.0255 29660TIP3 H145554 7.715 8.897 0.819 1.6382 -1.4321 -0.0092 29660TIP3 H245555 7.611 8.796 0.774 0.5264 -0.5117 0.4538 29661TIP3 OH245556 9.420 7.741 1.872 0.0046 0.3576 0.0028 29661TIP3 H145557 9.381 7.674 1.929 0.0245 -0.0572 -0.4595 29661TIP3 H245558 9.512 7.745 1.900 0.3475 -0.8041 -0.8551 29662TIP3 OH245559 1.725 1.876 2.365 0.2181 0.0816 -0.3156 29662TIP3 H145560 1.709 1.843 2.454 -0.5464 -0.4778 -0.6408 29662TIP3 H245561 1.746 1.797 2.314 0.3584 0.3567 -0.6865 29663TIP3 OH245562 11.353 2.847 0.664 0.3538 -0.0411 0.4058 29663TIP3 H145563 11.270 2.859 0.710 1.2220 -1.9206 2.6640 29663TIP3 H245564 11.385 2.762 0.694 2.3943 -0.0811 -1.5785 29664TIP3 OH245565 10.833 10.322 10.293 -0.0395 -0.2941 0.4103 29664TIP3 H145566 10.879 10.387 10.345 -3.1948 1.1840 1.6187 29664TIP3 H245567 10.762 10.292 10.350 -1.9898 -0.6706 -2.0419 29665TIP3 OH245568 5.846 2.753 0.406 -0.0124 -0.0244 -0.3383 29665TIP3 H145569 5.841 2.739 0.311 -1.9140 0.8370 -0.4217 29665TIP3 H245570 5.939 2.758 0.425 0.4124 1.2785 -2.4200 29666TIP3 OH245571 3.454 1.717 1.756 -0.1040 0.0091 0.1349 29666TIP3 H145572 3.535 1.669 1.735 -0.0997 0.6907 -1.5135 29666TIP3 H245573 3.484 1.800 1.791 -0.0959 0.0195 0.1033 29667TIP3 OH245574 0.597 1.671 3.005 0.1652 0.1801 -0.6907 29667TIP3 H145575 0.561 1.583 3.015 -1.0826 0.7678 0.2224 29667TIP3 H245576 0.547 1.725 3.067 1.9286 1.2431 -0.1102 29668TIP3 OH245577 0.689 4.372 11.014 -0.1816 -0.2511 -0.1173 29668TIP3 H145578 0.653 4.363 11.102 -0.4876 0.4115 -0.1719 29668TIP3 H245579 0.645 4.448 10.977 -0.2879 -0.7132 -0.9622 29669TIP3 OH245580 3.782 8.332 8.639 -0.3291 0.0026 -0.2284 29669TIP3 H145581 3.804 8.255 8.587 1.6311 -0.1737 0.7532 29669TIP3 H245582 3.800 8.406 8.581 -0.9807 -0.2360 -0.7450 29670TIP3 OH245583 11.831 2.524 4.377 -0.1803 -0.0513 0.5191 29670TIP3 H145584 11.768 2.486 4.438 -0.2930 0.2748 0.6102 29670TIP3 H245585 11.913 2.526 4.426 -0.0681 -0.5852 0.3597 29671TIP3 OH245586 10.400 2.452 8.570 -0.6419 -0.0854 -0.2722 29671TIP3 H145587 10.391 2.520 8.503 -0.4973 -0.2542 -0.4616 29671TIP3 H245588 10.370 2.495 8.651 0.0172 0.4030 -0.2727 29672TIP3 OH245589 3.478 1.417 2.169 -0.0211 -0.2207 -0.1357 29672TIP3 H145590 3.518 1.418 2.256 1.0431 0.7390 -0.6145 29672TIP3 H245591 3.389 1.384 2.185 -0.1141 0.6675 1.4383 29673TIP3 OH245592 10.025 3.302 3.705 0.1365 0.5127 0.0418 29673TIP3 H145593 10.115 3.296 3.736 1.3711 -0.0816 -3.2770 29673TIP3 H245594 10.008 3.217 3.663 -2.1365 0.4650 0.9171 29674TIP3 OH245595 9.901 8.652 9.198 0.9143 0.1815 0.1638 29674TIP3 H145596 9.941 8.669 9.112 1.1909 -1.0402 0.0365 29674TIP3 H245597 9.967 8.681 9.261 -0.0431 2.9433 0.0520 29675TIP3 OH245598 9.853 0.186 0.509 0.1459 0.3306 0.9006 29675TIP3 H145599 9.881 0.104 0.550 2.0493 -0.0893 -1.0583 29675TIP3 H245600 9.918 0.251 0.537 1.4411 0.0481 -1.2361 29676TIP3 OH245601 4.217 8.708 11.975 -0.5130 -0.5489 -0.3709 29676TIP3 H145602 4.234 8.663 11.892 1.5335 1.6052 -1.2352 29676TIP3 H245603 4.277 8.666 12.037 -0.2489 -0.5381 -0.6119 29677TIP3 OH245604 2.085 9.552 9.691 -0.0033 -0.6348 0.1703 29677TIP3 H145605 2.051 9.589 9.609 0.3337 -0.6037 0.0448 29677TIP3 H245606 2.022 9.484 9.714 -0.7567 0.1552 0.5207 29678TIP3 OH245607 11.116 7.363 0.773 -0.6079 0.8072 0.5747 29678TIP3 H145608 11.021 7.353 0.784 -0.6047 0.5294 0.3630 29678TIP3 H245609 11.145 7.409 0.851 -0.8381 0.4298 0.8836 29679TIP3 OH245610 10.769 9.658 11.090 -0.5684 0.0924 0.0146 29679TIP3 H145611 10.677 9.684 11.090 -0.3271 1.0523 1.0417 29679TIP3 H245612 10.767 9.563 11.098 -1.4717 -0.1829 -2.4666 29680TIP3 OH245613 8.995 6.679 10.714 -0.2936 0.1765 0.0977 29680TIP3 H145614 8.924 6.716 10.661 1.7412 1.4876 -1.8617 29680TIP3 H245615 9.017 6.597 10.671 -0.9652 -0.5199 1.0472 29681TIP3 OH245616 4.994 3.415 10.698 0.0050 -0.0757 -0.7034 29681TIP3 H145617 4.907 3.445 10.673 0.4950 1.3328 -0.8139 29681TIP3 H245618 5.054 3.475 10.652 0.9786 0.5206 1.2384 29682TIP3 OH245619 7.671 11.736 0.594 -0.0826 -0.2073 0.0598 29682TIP3 H145620 7.676 11.813 0.537 -3.1834 0.5491 0.6501 29682TIP3 H245621 7.641 11.665 0.537 0.6262 -0.4617 -0.0136 29683TIP3 OH245622 2.968 7.078 9.357 0.2235 -0.1126 -0.5659 29683TIP3 H145623 2.886 7.127 9.360 0.1195 -0.0584 -2.7153 29683TIP3 H245624 2.943 6.988 9.373 0.1728 0.2405 1.6213 29684TIP3 OH245625 3.947 0.073 4.269 -0.2979 -0.4621 0.5220 29684TIP3 H145626 3.913 0.012 4.335 0.6220 -2.1139 -0.4793 29684TIP3 H245627 3.870 0.100 4.219 -0.6005 -1.5071 0.4139 29685TIP3 OH245628 5.233 1.101 0.698 -0.4212 -0.0807 0.0950 29685TIP3 H145629 5.234 1.114 0.793 -0.9236 -0.1207 0.1099 29685TIP3 H245630 5.324 1.085 0.675 0.2726 3.1023 0.1220 29686TIP3 OH245631 6.497 2.788 3.380 0.7265 -0.6849 -0.0102 29686TIP3 H145632 6.432 2.726 3.414 0.4668 -1.3375 -1.6200 29686TIP3 H245633 6.455 2.827 3.304 1.8123 -0.3004 -0.4242 29687TIP3 OH245634 11.735 9.793 11.295 0.9279 0.5933 0.3511 29687TIP3 H145635 11.652 9.770 11.337 -0.8989 -0.0072 -3.1964 29687TIP3 H245636 11.779 9.709 11.280 0.0510 0.4378 -1.6295 29688TIP3 OH245637 1.327 5.908 3.041 0.2671 0.2827 1.4527 29688TIP3 H145638 1.296 5.839 2.982 0.2333 0.3972 1.3358 29688TIP3 H245639 1.422 5.896 3.042 0.2525 0.1680 1.5163 29689TIP3 OH245640 3.333 1.052 1.423 -0.0366 -0.2302 0.4920 29689TIP3 H145641 3.400 0.993 1.389 0.4512 -0.7689 2.2821 29689TIP3 H245642 3.381 1.115 1.477 -0.9605 -0.7983 2.0498 29690TIP3 OH245643 10.671 8.090 8.942 -0.1003 -0.1427 -0.1078 29690TIP3 H145644 10.645 8.162 8.885 -0.1333 -0.9186 -1.1001 29690TIP3 H245645 10.607 8.020 8.923 0.7099 -0.8944 -0.1537 29691TIP3 OH245646 11.820 9.338 11.563 -0.0244 -0.8835 0.4133 29691TIP3 H145647 11.852 9.346 11.653 2.8760 -2.0749 -0.3945 29691TIP3 H245648 11.776 9.252 11.561 -0.7550 -0.5350 0.8190 29692TIP3 OH245649 3.353 7.564 8.857 0.4555 -0.3680 -0.3806 29692TIP3 H145650 3.403 7.544 8.778 3.5674 -0.6897 1.4704 29692TIP3 H245651 3.400 7.637 8.898 -0.7362 -0.5268 1.4237 29693TIP3 OH245652 3.486 9.219 3.207 0.3437 0.4498 -0.4929 29693TIP3 H145653 3.551 9.253 3.146 -0.5722 -0.4938 -2.0697 29693TIP3 H245654 3.405 9.263 3.184 -0.0952 -0.1703 -0.1834 29694TIP3 OH245655 2.310 1.884 2.141 -0.1071 0.3884 0.2364 29694TIP3 H145656 2.225 1.847 2.120 0.6198 -0.6252 -1.1031 29694TIP3 H245657 2.363 1.809 2.168 1.0478 0.5494 -1.3907 29695TIP3 OH245658 11.307 1.006 9.270 -0.0954 0.2352 0.4041 29695TIP3 H145659 11.334 0.955 9.194 0.5285 -0.2789 0.9527 29695TIP3 H245660 11.235 1.061 9.239 1.8073 1.9715 -1.2384 29696TIP3 OH245661 0.406 3.602 2.842 0.7143 0.6800 -0.0481 29696TIP3 H145662 0.332 3.578 2.897 -0.0406 -0.4346 -1.4942 29696TIP3 H245663 0.371 3.600 2.753 2.5310 -0.1122 -0.7821 29697TIP3 OH245664 6.147 3.555 2.008 -0.8832 0.0103 0.4519 29697TIP3 H145665 6.083 3.591 2.069 -0.5553 0.3818 0.5831 29697TIP3 H245666 6.146 3.614 1.933 -2.0114 -1.0109 -0.3567 29698TIP3 OH245667 10.452 1.204 0.771 -0.2976 0.1975 -0.2001 29698TIP3 H145668 10.545 1.223 0.765 -0.0226 -0.9841 0.1750 29698TIP3 H245669 10.438 1.180 0.863 -1.0486 0.7275 -0.1653 29699TIP3 OH245670 8.411 0.316 11.219 0.1701 -0.4162 0.0786 29699TIP3 H145671 8.485 0.357 11.174 -0.7901 0.3475 -0.8482 29699TIP3 H245672 8.411 0.226 11.187 2.9364 -1.5943 2.9233 29700TIP3 OH245673 0.219 5.127 2.980 0.2738 -0.0496 -0.2730 29700TIP3 H145674 0.172 5.186 3.038 -0.2580 -0.1687 -0.5770 29700TIP3 H245675 0.208 5.165 2.893 1.3445 0.3115 -0.2739 29701TIP3 OH245676 8.966 2.688 3.064 0.3399 0.5564 -0.7813 29701TIP3 H145677 8.957 2.669 3.158 1.6760 -0.8820 -0.9078 29701TIP3 H245678 9.031 2.758 3.061 0.8634 0.0874 -0.6479 29702TIP3 OH245679 2.322 6.072 9.009 -0.2138 -0.1036 -0.0115 29702TIP3 H145680 2.297 6.016 8.935 -0.2869 -2.1810 1.4887 29702TIP3 H245681 2.258 6.142 9.009 -0.2402 -0.0799 -1.8666 29703TIP3 OH245682 0.055 5.203 12.653 -0.0630 0.1608 0.0422 29703TIP3 H145683 -0.008 5.274 12.638 -1.5231 -1.4811 -2.3285 29703TIP3 H245684 0.134 5.232 12.607 -0.6600 0.2932 -0.9408 29704TIP3 OH245685 3.682 5.567 4.156 0.1146 0.5178 -0.2233 29704TIP3 H145686 3.657 5.643 4.208 -0.2444 0.0071 0.3606 29704TIP3 H245687 3.602 5.515 4.149 1.0172 -1.3916 2.1074 29705TIP3 OH245688 5.201 2.742 12.669 -0.5793 0.6301 0.3665 29705TIP3 H145689 5.153 2.661 12.654 0.2054 0.1336 0.4600 29705TIP3 H245690 5.178 2.798 12.595 0.4908 -0.4708 -0.8619 29706TIP3 OH245691 11.046 5.220 9.675 0.1083 0.2345 0.1669 29706TIP3 H145692 11.047 5.296 9.616 1.6016 0.0568 -0.0697 29706TIP3 H245693 11.040 5.144 9.617 -1.1222 0.1330 0.3936 29707TIP3 OH245694 10.451 5.733 10.550 0.0578 -0.1601 -0.5257 29707TIP3 H145695 10.408 5.696 10.473 3.0360 0.2560 -2.5793 29707TIP3 H245696 10.428 5.826 10.548 -1.0698 -0.4159 0.0022 29708TIP3 OH245697 4.487 6.044 4.560 -0.1590 -0.3895 -0.1024 29708TIP3 H145698 4.559 5.988 4.590 1.5193 1.8125 0.1758 29708TIP3 H245699 4.525 6.132 4.555 -3.0082 0.9853 0.6534 29709TIP3 OH245700 2.573 4.038 4.960 0.0675 -0.0251 -0.1938 29709TIP3 H145701 2.621 4.028 4.878 0.6248 -0.7708 0.2072 29709TIP3 H245702 2.551 4.131 4.965 -1.5823 -0.2542 -2.0570 29710TIP3 OH245703 4.365 7.541 11.091 0.2719 0.4571 0.1661 29710TIP3 H145704 4.432 7.526 11.024 -1.1770 -1.0436 -1.0293 29710TIP3 H245705 4.301 7.598 11.048 -0.3948 -0.0739 0.4306 29711TIP3 OH245706 11.715 4.050 11.554 -0.9269 0.5028 -0.0280 29711TIP3 H145707 11.786 4.054 11.490 -2.9333 1.3385 -2.3234 29711TIP3 H245708 11.749 4.097 11.630 1.4482 -0.3178 -0.4757 29712TIP3 OH245709 3.437 4.032 10.451 -0.3198 -0.3699 -0.1973 29712TIP3 H145710 3.528 4.018 10.479 -0.7935 0.3363 1.9534 29712TIP3 H245711 3.444 4.081 10.370 1.2129 -1.3974 -0.7316 29713TIP3 OH245712 10.823 4.616 9.313 0.2057 -0.3380 0.0549 29713TIP3 H145713 10.892 4.641 9.375 -0.2046 0.2638 0.2803 29713TIP3 H245714 10.831 4.680 9.243 1.0012 -1.3226 -0.7877 29714TIP3 OH245715 7.721 10.804 0.130 0.3240 -0.0574 0.3427 29714TIP3 H145716 7.685 10.816 0.218 -1.3088 1.1331 -0.4313 29714TIP3 H245717 7.743 10.711 0.125 -2.5771 -0.8706 0.9648 29715TIP3 OH245718 7.173 8.632 12.733 -0.6005 0.3505 -0.0309 29715TIP3 H145719 7.188 8.542 12.706 0.8905 0.0269 1.6422 29715TIP3 H245720 7.081 8.635 12.758 -0.8795 -0.4622 -0.8951 29716TIP3 OH245721 8.037 10.822 12.589 0.1162 0.1682 -0.4593 29716TIP3 H145722 8.037 10.883 12.515 0.8104 -0.0043 -0.6060 29716TIP3 H245723 7.944 10.810 12.610 -0.0565 0.6959 -0.9051 29717TIP3 OH245724 10.333 5.231 9.346 0.1655 -0.1452 -0.0806 29717TIP3 H145725 10.374 5.204 9.264 0.7924 0.4295 0.0347 29717TIP3 H245726 10.321 5.150 9.395 0.5482 -0.3983 -0.4001 29718TIP3 OH245727 7.393 1.784 0.368 -0.1073 0.3217 -0.7999 29718TIP3 H145728 7.423 1.789 0.277 0.6844 -0.6844 -0.6119 29718TIP3 H245729 7.437 1.707 0.403 -0.0549 0.9582 0.5767 29719TIP3 OH245730 4.249 1.950 12.690 0.5280 0.2699 -0.6400 29719TIP3 H145731 4.182 2.016 12.707 -1.4554 -1.5069 -1.1396 29719TIP3 H245732 4.322 1.975 12.746 -0.7498 1.9951 0.3443 29720TIP3 OH245733 4.156 2.338 11.475 0.1884 -0.2874 0.2967 29720TIP3 H145734 4.166 2.427 11.442 0.0088 -0.2758 0.2770 29720TIP3 H245735 4.100 2.347 11.552 -1.3633 -0.6012 -0.7458 29721TIP3 OH245736 8.650 7.814 3.110 0.5505 -0.6448 -0.4927 29721TIP3 H145737 8.672 7.726 3.078 1.3052 0.0392 -1.9582 29721TIP3 H245738 8.734 7.860 3.110 0.1700 0.0698 0.3274 29722TIP3 OH245739 10.982 11.930 11.720 -0.1623 0.6833 -0.0809 29722TIP3 H145740 10.992 11.835 11.714 1.5290 0.8458 -0.1765 29722TIP3 H245741 10.998 11.962 11.631 1.3548 1.2065 0.3593 29723TIP3 OH245742 6.400 0.557 3.852 0.0894 0.1729 -0.1505 29723TIP3 H145743 6.403 0.556 3.757 -1.8423 -1.0502 -0.2470 29723TIP3 H245744 6.403 0.650 3.875 -0.8211 0.5610 -1.4826 29724TIP3 OH245745 0.722 2.673 10.375 -0.5130 0.1885 0.0102 29724TIP3 H145746 0.649 2.735 10.376 -0.4513 0.2608 0.4164 29724TIP3 H245747 0.736 2.653 10.283 -0.8131 0.4517 -0.0930 29725TIP3 OH245748 11.240 4.765 12.170 0.6742 -0.6879 0.0973 29725TIP3 H145749 11.218 4.688 12.223 0.7235 -0.8808 -0.1609 29725TIP3 H245750 11.321 4.799 12.208 0.6820 -0.7961 0.1759 29726TIP3 OH245751 5.265 11.151 0.516 0.0242 -0.1104 0.5934 29726TIP3 H145752 5.294 11.195 0.437 0.0043 -0.2208 0.5245 29726TIP3 H245753 5.240 11.222 0.575 1.4316 0.0330 1.0463 29727TIP3 OH245754 5.549 0.090 10.225 0.2899 0.0523 -0.2909 29727TIP3 H145755 5.457 0.115 10.231 -0.2314 -1.5388 -1.0998 29727TIP3 H245756 5.592 0.167 10.187 -0.6938 0.7981 0.0391 29728TIP3 OH245757 2.104 5.186 12.749 0.7001 -0.1514 -0.0512 29728TIP3 H145758 2.189 5.230 12.760 0.3712 0.0943 1.8312 29728TIP3 H245759 2.054 5.245 12.692 1.1393 0.6725 0.3895 29729TIP3 OH245760 9.337 9.445 9.764 -0.2361 -0.2192 -0.4175 29729TIP3 H145761 9.377 9.434 9.850 1.2155 0.9098 -0.9029 29729TIP3 H245762 9.361 9.366 9.716 0.3432 -0.1315 -0.2864 29730TIP3 OH245763 0.606 1.452 11.572 -0.0227 -0.1890 -0.7575 29730TIP3 H145764 0.603 1.457 11.476 -0.6270 -1.0181 -0.7985 29730TIP3 H245765 0.575 1.364 11.592 -0.7029 0.2487 0.2340 29731TIP3 OH245766 10.496 1.657 9.666 -0.9756 -0.0881 -0.8004 29731TIP3 H145767 10.432 1.607 9.717 1.2512 0.0999 2.5245 29731TIP3 H245768 10.500 1.742 9.709 -0.8086 1.0697 -2.9888 29732TIP3 OH245769 0.095 6.855 9.736 -0.1052 0.3862 -0.0686 29732TIP3 H145770 0.182 6.864 9.775 -0.5635 -0.6520 1.2828 29732TIP3 H245771 0.064 6.946 9.727 0.3775 0.7137 1.2393 29733TIP3 OH245772 10.265 4.298 12.509 -0.5311 -1.0664 0.0780 29733TIP3 H145773 10.273 4.273 12.601 0.5899 -2.2991 -0.3135 29733TIP3 H245774 10.350 4.276 12.471 -0.0121 1.9012 -0.7343 29734TIP3 OH245775 6.883 11.650 1.179 -0.8242 -0.8095 -0.1912 29734TIP3 H145776 6.843 11.595 1.246 0.6448 0.0919 1.5359 29734TIP3 H245777 6.904 11.731 1.224 2.5467 -1.0688 -0.9881 29735TIP3 OH245778 7.488 3.540 10.127 -0.0040 0.2473 0.2636 29735TIP3 H145779 7.555 3.569 10.189 -1.1785 -1.1573 2.3007 29735TIP3 H245780 7.405 3.557 10.172 -0.8622 -1.7155 -0.4944 29736TIP3 OH245781 10.676 0.883 2.949 0.2982 -0.0970 0.4888 29736TIP3 H145782 10.667 0.894 3.044 -1.4087 -1.4168 0.5189 29736TIP3 H245783 10.615 0.813 2.927 2.1587 -1.2462 -1.3061 29737TIP3 OH245784 2.492 8.224 10.891 0.0317 -0.3685 0.1782 29737TIP3 H145785 2.464 8.214 10.982 -0.7164 1.8973 0.2776 29737TIP3 H245786 2.427 8.176 10.840 0.8865 -2.2969 0.8378 29738TIP3 OH245787 11.103 6.487 12.707 -0.2288 0.3710 -0.0168 29738TIP3 H145788 11.089 6.531 12.791 1.4025 0.3030 0.3292 29738TIP3 H245789 11.178 6.430 12.722 -0.7040 -0.6037 -1.1879 29739TIP3 OH245790 0.364 0.613 9.034 0.4578 0.3153 0.7607 29739TIP3 H145791 0.360 0.585 9.125 -0.2927 -2.1321 0.0268 29739TIP3 H245792 0.379 0.708 9.040 0.1570 0.2855 3.4017 29740TIP3 OH245793 11.246 6.656 9.599 0.0875 -0.0009 -0.1991 29740TIP3 H145794 11.174 6.594 9.611 -0.7096 1.0970 0.8613 29740TIP3 H245795 11.234 6.722 9.667 0.8196 1.4215 -1.3776 29741TIP3 OH245796 9.810 7.637 4.819 -0.1418 0.3822 0.2312 29741TIP3 H145797 9.901 7.615 4.837 0.0330 -0.3818 -1.4446 29741TIP3 H245798 9.814 7.722 4.775 -0.1522 -0.1070 -0.7227 29742TIP3 OH245799 3.316 6.944 8.144 0.1688 1.1110 0.5377 29742TIP3 H145800 3.349 7.034 8.143 -1.2182 1.6463 0.5437 29742TIP3 H245801 3.224 6.952 8.171 -0.4107 -0.1481 -0.8844 29743TIP3 OH245802 2.543 6.115 1.421 0.2143 -0.2735 0.7056 29743TIP3 H145803 2.632 6.125 1.454 0.1896 1.5732 0.3243 29743TIP3 H245804 2.492 6.086 1.497 0.8997 -0.0930 1.2453 29744TIP3 OH245805 2.468 9.649 12.123 0.4147 0.3114 -0.1906 29744TIP3 H145806 2.402 9.602 12.073 -1.5938 2.0992 0.6611 29744TIP3 H245807 2.550 9.604 12.102 -0.9912 -1.8046 -1.5014 29745TIP3 OH245808 5.775 7.302 3.798 0.0155 0.2611 0.0836 29745TIP3 H145809 5.781 7.282 3.891 0.9199 2.2105 0.5034 29745TIP3 H245810 5.727 7.229 3.760 0.7259 -1.1886 1.8611 29746TIP3 OH245811 2.837 7.661 9.443 0.5312 -0.4491 -0.0641 29746TIP3 H145812 2.842 7.577 9.489 -1.0045 -0.3839 0.2761 29746TIP3 H245813 2.854 7.640 9.351 -2.0523 -1.5652 -0.3735 29747TIP3 OH245814 0.000 5.805 8.844 -0.2557 0.2001 0.0801 29747TIP3 H145815 0.087 5.808 8.883 -0.5864 2.1936 0.7631 29747TIP3 H245816 0.017 5.799 8.750 0.6035 -0.3037 0.2555 29748TIP3 OH245817 11.121 11.000 3.022 0.0034 -0.8509 -0.0171 29748TIP3 H145818 11.054 10.994 2.955 -0.3034 0.7682 0.1038 29748TIP3 H245819 11.093 10.939 3.090 -1.8136 0.4020 0.4099 29749TIP3 OH245820 8.587 3.770 9.268 0.3415 -0.2278 -0.0027 29749TIP3 H145821 8.591 3.695 9.327 0.5325 0.5135 0.9531 29749TIP3 H245822 8.569 3.732 9.182 1.2312 -1.4371 0.3184 29750TIP3 OH245823 3.805 9.196 0.916 -0.0445 0.0287 -0.2470 29750TIP3 H145824 3.858 9.248 0.855 0.9665 0.1577 0.7214 29750TIP3 H245825 3.743 9.259 0.952 -0.2461 0.0822 -0.6730 29751TIP3 OH245826 5.241 5.921 3.838 -0.6613 0.0003 0.3342 29751TIP3 H145827 5.177 5.955 3.776 -0.5005 -1.0706 -0.4327 29751TIP3 H245828 5.210 5.834 3.861 1.4004 -1.3066 -1.4419 29752TIP3 OH245829 8.341 0.889 8.941 0.1212 0.2094 -0.4084 29752TIP3 H145830 8.269 0.907 8.882 0.1989 1.2437 -0.2033 29752TIP3 H245831 8.387 0.972 8.949 0.7479 -0.1884 0.2517 29753TIP3 OH245832 2.043 10.247 10.622 -0.3970 -0.3340 -0.4226 29753TIP3 H145833 2.037 10.238 10.717 -0.9228 0.5810 -0.3536 29753TIP3 H245834 2.078 10.163 10.592 0.9744 -0.1952 0.6893 29754TIP3 OH245835 9.566 6.689 1.406 0.3939 0.0676 -0.1539 29754TIP3 H145836 9.593 6.710 1.495 0.7486 -0.7818 -0.0521 29754TIP3 H245837 9.614 6.609 1.384 -0.4429 -0.2939 -0.7366 29755TIP3 OH245838 7.071 8.760 1.956 -0.1982 0.7366 0.1070 29755TIP3 H145839 7.026 8.740 1.874 -0.6072 0.5482 0.3765 29755TIP3 H245840 7.012 8.819 2.003 0.6432 1.9701 -0.3285 29756TIP3 OH245841 10.628 6.860 0.835 -0.3753 -0.3899 -0.5961 29756TIP3 H145842 10.538 6.885 0.858 -0.3163 -0.1119 -0.6601 29756TIP3 H245843 10.620 6.771 0.800 -0.5395 -0.6111 -0.0129 29757TIP3 OH245844 5.108 10.371 0.314 -0.3568 0.2075 0.4954 29757TIP3 H145845 5.199 10.375 0.287 0.3151 0.0833 2.5419 29757TIP3 H245846 5.076 10.461 0.306 0.4763 0.5925 1.4056 29758TIP3 OH245847 7.833 11.086 3.794 0.2182 -0.0508 0.5400 29758TIP3 H145848 7.900 11.045 3.739 -0.5472 -1.7124 0.7999 29758TIP3 H245849 7.849 11.050 3.882 0.7440 1.7404 1.2236 29759TIP3 OH245850 3.968 10.322 12.843 -0.4310 -0.1402 0.2326 29759TIP3 H145851 4.029 10.297 12.912 0.7761 0.2977 -0.6368 29759TIP3 H245852 3.960 10.245 12.787 -0.6186 -0.1721 0.3018 29760TIP3 OH245853 6.683 0.725 4.047 -0.0828 -0.5802 0.1395 29760TIP3 H145854 6.669 0.792 3.979 -1.6861 -1.1456 -0.1086 29760TIP3 H245855 6.731 0.771 4.115 -0.2701 0.5634 -0.4683 29761TIP3 OH245856 3.266 5.528 0.489 -0.2289 -0.0380 0.1926 29761TIP3 H145857 3.295 5.606 0.441 -1.6974 -0.3482 -1.2908 29761TIP3 H245858 3.292 5.545 0.580 3.1211 0.3562 -0.7029 29762TIP3 OH245859 6.010 6.987 4.495 0.2701 0.2631 0.5869 29762TIP3 H145860 5.921 6.998 4.527 0.7380 -0.8265 2.4218 29762TIP3 H245861 6.007 7.016 4.404 -1.8988 0.4096 0.6628 29763TIP3 OH245862 2.563 11.677 11.227 -0.1247 -0.0382 0.1227 29763TIP3 H145863 2.602 11.655 11.143 -0.6445 0.3362 -0.2225 29763TIP3 H245864 2.488 11.618 11.235 1.0086 -1.4223 1.2135 29764TIP3 OH245865 4.724 1.126 3.166 -0.9394 0.0419 0.2940 29764TIP3 H145866 4.693 1.202 3.217 0.2766 0.9383 -0.2581 29764TIP3 H245867 4.777 1.076 3.228 -3.4893 -1.5967 1.2983 29765TIP3 OH245868 6.809 5.247 0.073 -0.4844 -0.3300 0.3672 29765TIP3 H145869 6.760 5.308 0.128 -0.6376 -0.3213 0.2228 29765TIP3 H245870 6.849 5.303 0.006 -0.7507 -0.4042 0.1439 29766TIP3 OH245871 10.192 0.816 2.850 -0.1233 -0.2873 0.1654 29766TIP3 H145872 10.205 0.721 2.851 -1.9184 -0.6350 -1.8491 29766TIP3 H245873 10.113 0.829 2.902 -0.0722 0.0642 0.1536 29767TIP3 OH245874 6.916 0.641 8.526 0.1079 0.1035 0.0352 29767TIP3 H145875 6.823 0.665 8.532 0.8721 4.0050 -0.7780 29767TIP3 H245876 6.935 0.640 8.432 0.7358 -1.5979 0.1494 29768TIP3 OH245877 1.296 3.707 3.117 0.0336 -0.2297 -0.4079 29768TIP3 H145878 1.287 3.639 3.050 -1.0939 0.3343 -0.8658 29768TIP3 H245879 1.207 3.719 3.151 0.2239 0.9633 -0.2898 29769TIP3 OH245880 3.657 8.570 11.629 -0.1521 0.0723 -0.1291 29769TIP3 H145881 3.746 8.600 11.647 -0.8135 2.4535 -0.4648 29769TIP3 H245882 3.651 8.568 11.533 -0.1169 -1.2413 -0.1131 29770TIP3 OH245883 11.309 3.154 0.558 -0.3004 -0.9061 0.7701 29770TIP3 H145884 11.388 3.108 0.530 -0.9016 -0.7424 -1.3891 29770TIP3 H245885 11.241 3.086 0.558 -0.5779 -0.6315 0.5375 29771TIP3 OH245886 5.163 1.707 3.318 0.2980 0.1203 -0.2903 29771TIP3 H145887 5.202 1.740 3.399 0.5187 0.0348 -0.3589 29771TIP3 H245888 5.236 1.664 3.273 0.1987 0.2541 -0.5802 29772TIP3 OH245889 1.991 11.448 2.749 -0.2257 0.1771 0.2025 29772TIP3 H145890 1.990 11.354 2.764 0.4819 -0.1259 -1.4623 29772TIP3 H245891 1.911 11.467 2.700 -0.1200 0.3743 0.1031 29773TIP3 OH245892 5.729 11.684 2.391 0.4156 0.4351 0.0975 29773TIP3 H145893 5.681 11.604 2.410 0.7834 -0.3098 -1.8957 29773TIP3 H245894 5.803 11.656 2.337 0.8883 2.0351 -0.1473 29774TIP3 OH245895 0.386 10.309 9.835 -0.1854 0.9142 -0.0506 29774TIP3 H145896 0.464 10.260 9.861 -1.2568 -1.7279 -1.3495 29774TIP3 H245897 0.372 10.372 9.905 2.3671 0.5947 0.8367 29775TIP3 OH245898 11.291 8.923 2.156 -0.2245 0.3614 0.1343 29775TIP3 H145899 11.241 8.926 2.074 -0.8672 2.2253 0.5654 29775TIP3 H245900 11.230 8.886 2.220 0.4053 -1.4854 -0.2454 29776TIP3 OH245901 2.381 0.773 10.464 -0.2627 -0.2985 -0.0595 29776TIP3 H145902 2.472 0.801 10.458 0.0959 -1.6389 -2.1625 29776TIP3 H245903 2.337 0.818 10.392 -1.0528 -0.3656 0.3701 29777TIP3 OH245904 10.085 10.639 3.377 0.2485 0.1811 -0.1120 29777TIP3 H145905 10.135 10.568 3.338 1.0508 0.9418 -0.5113 29777TIP3 H245906 10.051 10.689 3.303 -0.6952 -0.0316 0.1580 29778TIP3 OH245907 9.982 8.845 0.831 0.2144 0.0179 0.2704 29778TIP3 H145908 9.972 8.753 0.857 0.1505 0.3666 1.5858 29778TIP3 H245909 9.893 8.872 0.807 0.1378 -0.1294 0.3819 29779TIP3 OH245910 2.531 3.376 0.476 0.2149 0.3889 -0.0638 29779TIP3 H145911 2.498 3.314 0.412 1.8913 -0.6421 0.0107 29779TIP3 H245912 2.619 3.397 0.447 -0.1291 2.4243 0.1691 29780TIP3 OH245913 7.314 5.413 4.116 0.1467 0.8449 -0.2971 29780TIP3 H145914 7.370 5.408 4.038 -0.6450 -0.4874 -0.8207 29780TIP3 H245915 7.326 5.502 4.148 0.2753 1.5339 -2.1173 29781TIP3 OH245916 2.531 7.141 9.870 0.0131 0.1776 -0.5693 29781TIP3 H145917 2.512 7.062 9.921 0.9434 0.5742 0.4348 29781TIP3 H245918 2.551 7.208 9.937 -1.1423 1.3735 -1.3647 29782TIP3 OH245919 0.423 11.546 12.725 0.2022 -0.1079 -0.0377 29782TIP3 H145920 0.443 11.613 12.659 0.9963 0.3350 0.6330 29782TIP3 H245921 0.506 11.532 12.771 -0.2766 -0.5932 0.7008 29783TIP3 OH245922 4.252 9.590 10.094 0.0474 -0.6026 0.0020 29783TIP3 H145923 4.265 9.621 10.184 2.6573 1.0668 -0.8363 29783TIP3 H245924 4.308 9.647 10.041 -1.2541 -1.6671 -2.6865 29784TIP3 OH245925 2.983 2.762 1.153 0.3390 0.5962 -0.0923 29784TIP3 H145926 3.063 2.765 1.101 0.1706 2.6374 -0.3134 29784TIP3 H245927 2.950 2.852 1.151 -2.2815 -0.2754 -0.5011 29785TIP3 OH245928 5.870 4.792 3.162 0.8069 0.4470 0.1766 29785TIP3 H145929 5.834 4.792 3.251 0.1487 1.2547 -0.0866 29785TIP3 H245930 5.961 4.766 3.174 0.7396 0.5952 1.0948 29786TIP3 OH245931 -0.020 4.277 11.401 0.7578 -0.1020 0.1850 29786TIP3 H145932 0.055 4.218 11.409 0.1269 -0.8349 0.8717 29786TIP3 H245933 -0.026 4.297 11.308 1.6970 -0.1703 0.1020 29787TIP3 OH245934 2.659 3.842 4.560 0.8870 -0.3273 -0.0297 29787TIP3 H145935 2.689 3.908 4.623 -2.0660 0.8505 0.3035 29787TIP3 H245936 2.646 3.890 4.479 4.3060 -1.7690 -1.6536 29788TIP3 OH245937 1.686 7.763 9.918 0.3200 -0.3259 0.6580 29788TIP3 H145938 1.762 7.813 9.888 -0.6469 -0.3834 -2.1243 29788TIP3 H245939 1.719 7.674 9.931 0.6029 -0.5970 -1.5308 29789TIP3 OH245940 2.153 5.527 9.356 -1.1898 -0.2363 0.1119 29789TIP3 H145941 2.176 5.565 9.272 -2.2749 1.9508 0.7221 29789TIP3 H245942 2.128 5.436 9.336 1.7726 -0.8383 -1.3815 29790TIP3 OH245943 6.972 0.464 0.982 -0.2556 0.7485 0.2946 29790TIP3 H145944 7.028 0.434 0.910 2.0921 1.7607 1.5875 29790TIP3 H245945 6.944 0.552 0.956 -0.6583 0.5392 -0.0044 29791TIP3 OH245946 1.151 8.342 0.109 -0.5062 0.1489 -0.0309 29791TIP3 H145947 1.200 8.340 0.026 -2.5023 -0.4087 -1.2596 29791TIP3 H245948 1.083 8.408 0.096 -1.0061 -0.1189 1.0771 29792TIP3 OH245949 7.827 6.706 10.323 0.6184 -0.3714 0.0884 29792TIP3 H145950 7.779 6.733 10.245 1.9648 1.3805 -0.2006 29792TIP3 H245951 7.801 6.768 10.390 2.9500 1.1355 -0.2825 29793TIP3 OH245952 9.848 5.437 9.646 -0.1069 -0.0547 -0.1862 29793TIP3 H145953 9.880 5.467 9.561 -0.6547 -2.9522 -1.5516 29793TIP3 H245954 9.841 5.516 9.699 -0.5190 1.9880 -3.0794 29794TIP3 OH245955 1.825 1.194 12.088 -0.0806 0.4119 0.0275 29794TIP3 H145956 1.814 1.159 11.999 0.2728 -1.5881 0.7088 29794TIP3 H245957 1.736 1.199 12.123 -0.0383 -2.3743 0.7724 29795TIP3 OH245958 5.604 4.288 3.725 -0.1995 0.0763 0.0076 29795TIP3 H145959 5.606 4.193 3.722 0.8683 0.1084 -1.3683 29795TIP3 H245960 5.664 4.312 3.796 -2.5657 -0.2657 2.2803 29796TIP3 OH245961 3.497 7.867 9.257 0.1051 0.1042 0.5815 29796TIP3 H145962 3.561 7.936 9.239 0.5162 -0.3078 0.4439 29796TIP3 H245963 3.468 7.885 9.346 4.0929 -2.4754 2.7142 29797TIP3 OH245964 5.562 5.389 11.551 -0.0089 -0.0131 0.1717 29797TIP3 H145965 5.551 5.408 11.644 0.9100 -1.0301 0.5127 29797TIP3 H245966 5.490 5.328 11.531 0.0597 -0.1530 0.3398 29798TIP3 OH245967 11.136 0.803 11.905 0.3892 -0.0064 -0.2047 29798TIP3 H145968 11.074 0.730 11.910 -1.1262 1.2575 0.5146 29798TIP3 H245969 11.145 0.832 11.995 1.3332 0.4289 -0.4282 29799TIP3 OH245970 10.108 0.436 3.868 -0.7134 0.5808 -0.0612 29799TIP3 H145971 10.047 0.363 3.874 -0.4378 0.4571 1.9076 29799TIP3 H245972 10.082 0.482 3.788 -1.7192 -0.9081 -0.6494 29800TIP3 OH245973 6.335 4.658 11.114 -0.3606 0.5719 -0.5042 29800TIP3 H145974 6.282 4.594 11.161 1.5400 -1.5161 -1.0342 29800TIP3 H245975 6.346 4.621 11.026 0.6597 1.7075 -0.8909 29801TIP3 OH245976 0.953 7.298 4.292 0.4830 -0.6230 0.2272 29801TIP3 H145977 0.927 7.264 4.378 -0.6941 -2.7765 -0.9051 29801TIP3 H245978 0.873 7.294 4.240 1.4990 -0.6487 -1.3743 29802TIP3 OH245979 1.790 6.831 10.737 -0.3309 -0.2265 0.3917 29802TIP3 H145980 1.817 6.905 10.682 -0.8923 0.2190 0.6987 29802TIP3 H245981 1.745 6.872 10.811 -0.4106 -0.8681 0.7018 29803TIP3 OH245982 10.313 7.212 3.253 -0.2440 0.3596 0.1083 29803TIP3 H145983 10.232 7.243 3.211 0.4522 1.4444 -0.4912 29803TIP3 H245984 10.329 7.274 3.323 0.2055 0.3041 0.0577 29804TIP3 OH245985 6.049 8.003 4.202 -0.2723 0.1913 0.2639 29804TIP3 H145986 5.968 8.051 4.188 -1.3057 -1.7531 -0.8398 29804TIP3 H245987 6.106 8.064 4.249 -1.8627 2.0821 -0.1562 29805TIP3 OH245988 8.510 5.786 3.069 0.5769 -0.0339 -0.0652 29805TIP3 H145989 8.589 5.820 3.111 -1.6957 1.4861 3.4627 29805TIP3 H245990 8.519 5.691 3.074 1.8787 0.1149 0.8289 29806TIP3 OH245991 4.501 11.776 12.454 -0.7920 -0.6535 -0.2027 29806TIP3 H145992 4.485 11.785 12.548 -1.7261 -0.5656 -0.3567 29806TIP3 H245993 4.575 11.717 12.447 -0.8105 -0.7758 0.5867 29807TIP3 OH245994 1.452 8.333 1.567 -0.1386 0.2949 0.1405 29807TIP3 H145995 1.465 8.296 1.480 -0.4533 -2.9531 1.3295 29807TIP3 H245996 1.358 8.333 1.579 -0.0538 -0.5639 0.9280 29808TIP3 OH245997 5.262 6.377 0.571 -0.4240 0.2344 -0.2149 29808TIP3 H145998 5.207 6.318 0.519 0.9523 -1.6475 0.3888 29808TIP3 H245999 5.257 6.461 0.524 -0.2569 -1.0442 -2.6795 29809TIP3 OH246000 1.271 3.586 8.781 -0.5072 0.1297 -0.2923 29809TIP3 H146001 1.297 3.636 8.704 -2.1041 0.9717 -0.3226 29809TIP3 H246002 1.183 3.617 8.802 -0.5855 -0.9402 1.1618 29810TIP3 OH246003 3.855 9.268 12.104 -0.5266 -0.7181 -0.5698 29810TIP3 H146004 3.911 9.222 12.042 3.0806 -0.3478 2.0839 29810TIP3 H246005 3.804 9.198 12.146 0.2792 -1.5184 -0.8975 29811TIP3 OH246006 0.999 2.509 2.543 0.2664 -0.3704 -0.0795 29811TIP3 H146007 1.068 2.444 2.528 -0.4790 -1.1707 -0.1449 29811TIP3 H246008 1.005 2.529 2.636 0.0299 -1.1022 0.1029 29812TIP3 OH246009 2.905 6.883 2.822 -0.6353 -0.1088 -0.5380 29812TIP3 H146010 2.987 6.892 2.870 0.2063 -0.9400 -1.7679 29812TIP3 H246011 2.867 6.971 2.823 0.0116 0.1711 0.4753 29813TIP3 OH246012 4.076 8.381 0.998 0.0773 -0.3797 0.4354 29813TIP3 H146013 4.129 8.400 1.075 1.3397 -0.4656 -0.3746 29813TIP3 H246014 3.989 8.416 1.019 -0.1787 -2.1525 2.6672 29814TIP3 OH246015 5.137 11.253 12.384 -0.3787 -0.0911 0.2608 29814TIP3 H146016 5.199 11.297 12.441 -1.2918 -0.3107 1.4474 29814TIP3 H246017 5.087 11.325 12.343 0.4761 0.0755 -0.5244 29815TIP3 OH246018 11.702 5.181 9.779 0.1954 0.7556 0.6245 29815TIP3 H146019 11.614 5.169 9.743 -0.1004 0.8308 1.3072 29815TIP3 H246020 11.703 5.129 9.859 0.2549 1.9249 1.4244 29816TIP3 OH246021 11.505 0.997 8.342 0.5655 0.1820 0.0883 29816TIP3 H146022 11.519 1.004 8.436 1.1065 0.4874 -0.0137 29816TIP3 H246023 11.422 0.950 8.334 -1.2484 3.0028 0.7718 29817TIP3 OH246024 9.815 8.348 10.331 -0.0366 -0.1731 0.8049 29817TIP3 H146025 9.768 8.427 10.358 0.0796 0.6396 -1.2062 29817TIP3 H246026 9.747 8.291 10.296 0.0193 -0.5424 1.2879 29818TIP3 OH246027 10.914 2.354 1.456 -0.9470 0.1110 -0.5130 29818TIP3 H146028 10.997 2.401 1.449 -1.4468 1.0651 -0.1119 29818TIP3 H246029 10.879 2.355 1.367 -0.4360 -0.4951 -0.7317 29819TIP3 OH246030 3.352 2.276 2.364 -0.3484 -0.2422 0.4080 29819TIP3 H146031 3.313 2.189 2.375 0.0335 -0.4544 0.0864 29819TIP3 H246032 3.287 2.336 2.401 -1.8199 -0.4072 -1.7284 29820TIP3 OH246033 2.376 6.660 2.120 -0.0378 0.2279 -0.2565 29820TIP3 H146034 2.431 6.733 2.092 0.3193 -0.8898 -2.6841 29820TIP3 H246035 2.340 6.624 2.039 -0.8562 -1.7913 0.9306 29821TIP3 OH246036 6.308 3.572 2.718 -0.5602 -0.6906 0.1180 29821TIP3 H146037 6.396 3.596 2.747 -0.8580 0.3743 0.2021 29821TIP3 H246038 6.301 3.479 2.737 1.0340 -1.1162 -1.1786 29822TIP3 OH246039 3.750 4.629 0.876 -0.1845 0.2571 0.1786 29822TIP3 H146040 3.736 4.635 0.971 0.7398 -1.6339 0.4844 29822TIP3 H246041 3.794 4.545 0.864 0.6066 0.9172 -1.8494 29823TIP3 OH246042 4.806 11.645 11.788 0.1110 -0.2263 0.5068 29823TIP3 H146043 4.717 11.633 11.754 0.5475 -1.1447 -0.3612 29823TIP3 H246044 4.805 11.733 11.827 -0.8625 0.2374 -0.4988 29824TIP3 OH246045 0.599 2.321 8.449 -0.7380 -0.0129 -0.4905 29824TIP3 H146046 0.574 2.345 8.360 -0.4654 0.1738 -0.5203 29824TIP3 H246047 0.695 2.329 8.449 -0.7414 0.0255 -0.1718 29825TIP3 OH246048 8.163 7.074 4.391 0.0967 -0.2117 0.2082 29825TIP3 H146049 8.252 7.106 4.382 1.0861 -2.3523 1.5039 29825TIP3 H246050 8.160 7.034 4.479 -1.4959 -1.9843 -0.5607 29826TIP3 OH246051 10.717 11.225 1.422 0.0024 0.1347 0.3886 29826TIP3 H146052 10.656 11.154 1.440 -0.3080 0.3812 0.2986 29826TIP3 H246053 10.721 11.275 1.503 -1.0264 0.9614 -0.0605 29827TIP3 OH246054 5.574 1.691 11.866 0.5223 -0.1166 0.0255 29827TIP3 H146055 5.563 1.603 11.829 -2.0360 0.4416 -0.7647 29827TIP3 H246056 5.643 1.731 11.812 -0.5187 -0.5897 -1.7554 29828TIP3 OH246057 1.410 6.952 9.965 0.0913 -0.3469 -0.3746 29828TIP3 H146058 1.337 6.937 10.025 -0.1071 0.5966 -0.3692 29828TIP3 H246059 1.488 6.933 10.017 -0.1183 -0.5761 -0.1425 29829TIP3 OH246060 0.597 9.907 0.203 -0.1898 0.2863 0.6151 29829TIP3 H146061 0.641 9.982 0.242 -0.4164 -0.1898 1.8423 29829TIP3 H246062 0.607 9.837 0.268 -1.9100 -0.1026 0.4951 29830TIP3 OH246063 0.810 6.721 2.710 -0.0190 0.2488 -0.3499 29830TIP3 H146064 0.896 6.681 2.719 -0.8878 -2.0473 -1.5714 29830TIP3 H246065 0.828 6.810 2.680 1.9820 0.9651 2.5310 29831TIP3 OH246066 8.069 6.108 10.083 -0.3212 -0.1677 0.2338 29831TIP3 H146067 8.059 6.174 10.152 0.0496 1.0988 -0.8902 29831TIP3 H246068 7.993 6.121 10.026 -0.4185 -0.9369 0.1842 29832TIP3 OH246069 5.594 7.054 9.847 0.1973 0.1226 0.3897 29832TIP3 H146070 5.623 7.127 9.792 0.3403 0.4544 0.9017 29832TIP3 H246071 5.581 6.982 9.785 -0.2838 0.6742 -0.1742 29833TIP3 OH246072 11.333 11.566 1.989 -0.5539 -0.0361 0.0346 29833TIP3 H146073 11.270 11.594 1.922 -0.6811 1.2884 0.6770 29833TIP3 H246074 11.281 11.553 2.068 -0.1787 0.1000 0.3133 29834TIP3 OH246075 9.934 2.575 9.442 0.5391 0.3975 -0.0318 29834TIP3 H146076 10.024 2.585 9.474 0.4460 -1.9173 1.1689 29834TIP3 H246077 9.913 2.660 9.402 3.1040 1.1168 -0.0231 29835TIP3 OH246078 4.517 9.039 2.811 -0.4042 1.1661 -0.2996 29835TIP3 H146079 4.587 9.021 2.748 2.4736 -1.3177 3.2371 29835TIP3 H246080 4.556 9.098 2.875 -1.8776 0.6004 1.2014 29836TIP3 OH246081 2.310 11.454 3.662 0.2349 -0.5925 0.2792 29836TIP3 H146082 2.310 11.489 3.573 -2.1528 0.5145 0.6268 29836TIP3 H246083 2.275 11.366 3.653 0.5477 -0.6956 0.0586 29837TIP3 OH246084 9.437 7.096 8.036 -0.1137 -0.5081 0.6111 29837TIP3 H146085 9.415 7.007 8.064 0.9669 -0.6825 0.9406 29837TIP3 H246086 9.495 7.084 7.961 -0.4957 -0.0689 0.2397 29838TIP3 OH246087 5.263 0.122 9.563 0.3294 -0.5299 0.4426 29838TIP3 H146088 5.322 0.139 9.490 0.0032 -1.4372 -0.0478 29838TIP3 H246089 5.184 0.173 9.543 1.2906 1.5333 1.6236 29839TIP3 OH246090 3.367 10.411 4.448 0.6923 0.4615 0.6749 29839TIP3 H146091 3.354 10.440 4.538 -0.4287 -1.2685 1.1224 29839TIP3 H246092 3.348 10.489 4.395 0.7897 1.3435 1.9014 29840TIP3 OH246093 8.743 2.040 8.585 -0.0964 -0.3639 -0.4819 29840TIP3 H146094 8.736 2.132 8.561 -2.0097 -0.0726 0.9850 29840TIP3 H246095 8.674 1.997 8.535 -0.3802 -0.6872 0.1738 29841TIP3 OH246096 0.304 3.763 8.321 0.1998 -0.5520 0.5423 29841TIP3 H146097 0.373 3.715 8.276 -0.2941 0.9051 -1.9278 29841TIP3 H246098 0.323 3.855 8.304 -1.1630 -0.0193 1.6666 29842TIP3 OH246099 9.038 1.717 4.205 0.3498 -0.1240 -0.7981 29842TIP3 H146100 9.060 1.782 4.272 0.1074 -0.0666 -0.7718 29842TIP3 H246101 8.991 1.648 4.253 0.4822 -0.2529 -0.8495 29843TIP3 OH246102 1.982 6.256 2.891 -0.0972 -0.2695 0.2185 29843TIP3 H146103 1.960 6.173 2.933 1.4178 -0.2631 1.0891 29843TIP3 H246104 2.065 6.240 2.847 0.1825 0.7460 0.3475 29844TIP3 OH246105 9.954 5.838 11.130 0.1258 -0.0704 0.6486 29844TIP3 H146106 9.940 5.743 11.123 -1.7262 -0.0278 2.6300 29844TIP3 H246107 9.931 5.872 11.043 -1.0065 -1.2790 0.4437 29845TIP3 OH246108 6.277 6.091 11.887 -0.1137 0.6319 -0.5233 29845TIP3 H146109 6.286 6.183 11.912 -0.1088 0.3770 0.4362 29845TIP3 H246110 6.218 6.054 11.953 -0.8879 0.1625 -1.4588 29846TIP3 OH246111 1.673 2.774 2.631 0.1835 0.3494 -0.1635 29846TIP3 H146112 1.589 2.767 2.585 0.7394 3.3134 -1.8525 29846TIP3 H246113 1.678 2.865 2.658 2.4836 0.0146 0.7340 29847TIP3 OH246114 11.460 10.867 3.593 -0.1227 -0.5815 1.2583 29847TIP3 H146115 11.379 10.844 3.637 0.3001 -0.0996 2.3092 29847TIP3 H246116 11.504 10.926 3.653 0.6988 -0.3040 0.4009 29848TIP3 OH246117 6.666 0.395 11.923 0.0067 -0.1444 -0.2901 29848TIP3 H146118 6.571 0.395 11.905 -0.2245 1.3204 0.7719 29848TIP3 H246119 6.676 0.337 11.998 -0.1524 0.2311 0.0253 29849TIP3 OH246120 10.732 7.263 2.097 -0.2760 -0.1206 0.3490 29849TIP3 H146121 10.651 7.225 2.064 1.4418 -2.5974 -1.4282 29849TIP3 H246122 10.754 7.211 2.175 -1.0621 1.5278 1.7472 29850TIP3 OH246123 11.237 6.900 2.971 -0.2918 0.7788 0.3757 29850TIP3 H146124 11.189 6.884 2.891 -0.4484 0.8523 0.4542 29850TIP3 H246125 11.224 6.820 3.024 0.4841 0.3898 -0.0046 29851TIP3 OH246126 6.464 1.735 10.413 -0.2071 0.1559 0.9426 29851TIP3 H146127 6.480 1.829 10.400 1.9965 0.0216 2.2043 29851TIP3 H246128 6.518 1.693 10.346 -1.3529 -0.2463 0.2431 29852TIP3 OH246129 4.695 6.341 1.949 -0.5373 0.3438 0.0670 29852TIP3 H146130 4.632 6.331 1.877 -0.7695 -1.0528 0.4287 29852TIP3 H246131 4.645 6.320 2.027 -0.5883 2.9329 0.8307 29853TIP3 OH246132 9.856 9.509 2.943 -0.2653 -0.0013 0.2840 29853TIP3 H146133 9.821 9.459 3.016 0.6107 -0.8986 0.1087 29853TIP3 H246134 9.943 9.473 2.928 -0.1130 0.7170 -0.6822 29854TIP3 OH246135 2.256 10.767 0.323 -0.3841 -0.1704 -0.3724 29854TIP3 H146136 2.285 10.852 0.354 -1.7292 0.0181 0.4283 29854TIP3 H246137 2.248 10.714 0.402 -2.0144 -0.2601 -0.5642 29855TIP3 OH246138 11.198 0.292 9.722 0.2243 0.0873 -0.5214 29855TIP3 H146139 11.104 0.310 9.719 0.2454 0.2318 -0.3479 29855TIP3 H246140 11.232 0.350 9.790 0.3943 -0.1622 -0.3874 29856TIP3 OH246141 3.123 5.659 4.584 -0.1704 -0.2116 0.3219 29856TIP3 H146142 3.106 5.594 4.652 -1.2055 -0.0479 0.2444 29856TIP3 H246143 3.074 5.628 4.508 -2.2487 1.5399 0.8289 29857TIP3 OH246144 6.184 1.018 12.149 0.4632 -0.1848 -0.0800 29857TIP3 H146145 6.131 0.988 12.074 -1.0563 -0.5615 1.1007 29857TIP3 H246146 6.164 0.956 12.219 0.4236 1.2226 1.1919 29858TIP3 OH246147 3.707 1.008 3.354 -0.3997 0.2104 0.3925 29858TIP3 H146148 3.697 0.932 3.297 0.5208 0.9699 -0.8388 29858TIP3 H246149 3.714 1.083 3.294 -1.8264 1.3573 1.5739 29859TIP3 OH246150 8.168 5.446 0.454 0.3138 0.0545 -0.3595 29859TIP3 H146151 8.094 5.491 0.413 -2.2466 -1.8048 1.8249 29859TIP3 H246152 8.209 5.512 0.510 -0.5996 0.8011 -0.5427 29860TIP3 OH246153 4.693 4.192 10.576 0.1469 -0.3116 0.4403 29860TIP3 H146154 4.766 4.134 10.555 -0.5208 -0.9611 -0.1887 29860TIP3 H246155 4.615 4.137 10.566 -0.4797 0.5765 0.2511 29861TIP3 OH246156 11.503 11.081 10.595 0.4192 -0.0792 0.3196 29861TIP3 H146157 11.463 11.168 10.605 -0.8501 -0.4368 -1.1925 29861TIP3 H246158 11.592 11.099 10.564 -0.4217 0.7161 -1.8096 29862TIP3 OH246159 9.694 5.427 2.445 -0.6940 -0.8687 0.6925 29862TIP3 H146160 9.688 5.510 2.491 1.7715 -1.0333 1.4295 29862TIP3 H246161 9.623 5.374 2.481 -2.0858 0.7388 0.4541 29863TIP3 OH246162 7.278 10.666 10.499 0.3555 -0.0205 -0.0462 29863TIP3 H146163 7.325 10.684 10.581 -0.2899 -1.2800 0.6223 29863TIP3 H246164 7.331 10.599 10.456 -0.3161 -0.7753 0.2779 29864TIP3 OH246165 1.925 0.517 8.448 0.2149 -0.1551 0.0500 29864TIP3 H146166 1.898 0.603 8.417 -1.4306 -0.7342 -0.2655 29864TIP3 H246167 1.842 0.473 8.471 0.9168 -1.9971 -0.7380 29865TIP3 OH246168 6.741 0.761 3.657 -0.2444 0.7272 0.2908 29865TIP3 H146169 6.790 0.775 3.575 -0.5506 0.8198 0.1217 29865TIP3 H246170 6.772 0.675 3.688 -2.3373 -0.8048 -1.5410 29866TIP3 OH246171 8.565 0.517 10.355 0.2738 -0.4232 -0.1459 29866TIP3 H146172 8.549 0.565 10.274 1.0395 0.6500 0.3182 29866TIP3 H246173 8.601 0.434 10.327 1.3579 0.2800 -0.8929 29867TIP3 OH246174 0.346 4.421 1.132 0.0509 0.1073 -0.2269 29867TIP3 H146175 0.384 4.428 1.044 2.1805 -0.4560 0.5848 29867TIP3 H246176 0.394 4.349 1.173 -0.1186 1.0703 1.7852 29868TIP3 OH246177 0.886 5.119 4.536 0.0946 -0.0972 -0.8150 29868TIP3 H146178 0.846 5.063 4.602 0.6278 0.4110 -0.0329 29868TIP3 H246179 0.970 5.145 4.575 0.0096 0.9556 -1.3038 29869TIP3 OH246180 10.454 5.121 1.655 -0.0713 0.1740 -0.2371 29869TIP3 H146181 10.500 5.204 1.656 2.0038 -0.9082 -0.0241 29869TIP3 H246182 10.389 5.129 1.725 1.5330 0.8864 1.2489 29870TIP3 OH246183 0.084 11.645 3.788 0.1836 -0.3251 0.2171 29870TIP3 H146184 0.178 11.637 3.770 -0.1230 -1.1134 -1.1473 29870TIP3 H246185 0.054 11.716 3.731 -0.1594 -0.4764 0.2050 29871TIP3 OH246186 10.945 0.634 12.716 -0.4636 0.4588 0.5435 29871TIP3 H146187 10.992 0.551 12.728 -0.6715 0.1171 -0.8492 29871TIP3 H246188 10.870 0.628 12.776 -0.5253 -0.4064 0.3938 29872TIP3 OH246189 1.173 6.382 0.055 0.3542 -0.6844 -0.0619 29872TIP3 H146190 1.119 6.304 0.046 -0.8191 0.2035 -1.0508 29872TIP3 H246191 1.256 6.350 0.090 -0.1495 -2.3409 -0.3077 29873TIP3 OH246192 10.634 3.216 9.351 0.1034 -0.5226 -0.2374 29873TIP3 H146193 10.565 3.281 9.357 -1.1301 -1.3628 -3.2970 29873TIP3 H246194 10.715 3.267 9.343 -0.6014 0.5767 -0.5150 29874TIP3 OH246195 10.806 10.685 10.554 -0.1660 -0.4097 -0.1939 29874TIP3 H146196 10.773 10.760 10.505 0.1493 -0.1338 0.0053 29874TIP3 H246197 10.733 10.624 10.557 0.1607 -0.9490 -2.0064 29875TIP3 OH246198 0.979 2.208 11.188 -0.1832 -0.1308 -0.0530 29875TIP3 H146199 1.065 2.250 11.187 -1.1432 1.9158 -0.3099 29875TIP3 H246200 0.982 2.146 11.115 0.5431 1.0776 -1.0817 29876TIP3 OH246201 10.713 4.248 12.578 0.0039 -0.1266 -0.7719 29876TIP3 H146202 10.645 4.200 12.624 -0.2537 -0.7591 -1.7748 29876TIP3 H246203 10.715 4.334 12.620 0.4204 -0.9727 0.9973 29877TIP3 OH246204 8.915 3.008 4.119 0.5663 0.4589 0.4522 29877TIP3 H146205 8.907 2.953 4.041 -1.6916 -0.6706 1.3750 29877TIP3 H246206 8.912 3.098 4.085 1.9995 0.0252 -0.9060 29878TIP3 OH246207 1.635 8.006 0.689 -0.2078 -0.0803 -0.0921 29878TIP3 H146208 1.584 7.942 0.738 -2.6442 -0.1809 -2.4687 29878TIP3 H246209 1.611 8.090 0.727 0.6008 -0.3589 1.0576 29879TIP3 OH246210 7.400 2.267 3.305 0.2801 0.0259 -0.0638 29879TIP3 H146211 7.335 2.222 3.251 -2.5871 0.8623 2.4213 29879TIP3 H246212 7.427 2.202 3.369 1.5046 -0.1298 -0.7117 29880TIP3 OH246213 9.235 3.371 1.095 -0.0327 0.2427 -0.6756 29880TIP3 H146214 9.191 3.297 1.135 2.1186 -0.5701 0.3451 29880TIP3 H246215 9.190 3.448 1.130 0.1700 -0.5150 1.3755 29881TIP3 OH246216 3.053 4.828 0.906 -0.2358 -0.3597 -0.5936 29881TIP3 H146217 3.026 4.837 0.815 0.0869 0.3880 -0.6290 29881TIP3 H246218 2.990 4.882 0.955 -1.4639 -2.0995 -0.1511 29882TIP3 OH246219 8.875 4.042 10.641 0.0485 0.0988 -0.1237 29882TIP3 H146220 8.926 3.962 10.656 0.0995 0.3633 1.2726 29882TIP3 H246221 8.924 4.089 10.573 -0.1328 -1.1696 -1.1501 29883TIP3 OH246222 4.514 4.973 2.196 -0.1848 -1.0208 0.2636 29883TIP3 H146223 4.512 5.054 2.247 -1.8104 -0.5816 -0.4486 29883TIP3 H246224 4.469 4.994 2.115 0.4270 -2.3211 -0.4437 29884TIP3 OH246225 1.932 4.810 1.082 -0.5338 0.1877 0.3048 29884TIP3 H146226 1.944 4.767 1.166 -1.9020 -0.2267 0.3179 29884TIP3 H246227 1.843 4.788 1.056 -0.6608 1.5418 -0.5454 29885TIP3 OH246228 5.169 0.601 2.753 0.0054 0.5099 -0.6325 29885TIP3 H146229 5.210 0.658 2.688 -0.6710 0.6606 -0.9432 29885TIP3 H246230 5.099 0.556 2.705 -0.2388 0.3173 -0.1099 29886TIP3 OH246231 1.421 11.427 9.618 0.7922 0.5474 0.2313 29886TIP3 H146232 1.382 11.346 9.650 -0.3854 1.0284 0.1028 29886TIP3 H246233 1.509 11.403 9.591 -0.5223 -1.4138 -2.7790 29887TIP3 OH246234 6.817 8.774 8.802 0.9038 0.5312 -0.0005 29887TIP3 H146235 6.899 8.815 8.830 1.7579 0.2217 -1.8800 29887TIP3 H246236 6.784 8.831 8.733 -0.6004 0.7430 0.8495 29888TIP3 OH246237 5.290 1.557 1.767 -0.2705 0.0934 -0.1277 29888TIP3 H146238 5.373 1.573 1.721 2.0907 -1.0654 3.3053 29888TIP3 H246239 5.275 1.637 1.818 0.0502 -0.5284 0.9876 29889TIP3 OH246240 1.162 9.647 10.111 -0.1803 -0.1780 -0.6874 29889TIP3 H146241 1.154 9.569 10.167 1.3618 -0.3083 -0.6175 29889TIP3 H246242 1.071 9.674 10.095 -0.7481 -1.9831 -0.7126 29890TIP3 OH246243 5.963 4.489 8.427 0.5687 -0.0484 0.0716 29890TIP3 H146244 5.917 4.542 8.362 0.7971 -0.7646 -0.6894 29890TIP3 H246245 6.021 4.550 8.472 0.8397 0.3472 -0.8036 29891TIP3 OH246246 7.244 2.018 10.239 0.2342 -0.2146 0.1330 29891TIP3 H146247 7.157 2.046 10.213 -0.1468 0.8012 2.2978 29891TIP3 H246248 7.234 1.925 10.261 0.1827 -0.6190 -1.4472 29892TIP3 OH246249 4.564 11.427 3.478 0.5031 -0.2048 0.0633 29892TIP3 H146250 4.590 11.518 3.494 1.4162 -0.4035 -0.2364 29892TIP3 H246251 4.486 11.433 3.423 0.7305 0.3857 -0.1917 29893TIP3 OH246252 8.693 7.789 2.149 0.0684 -0.3239 0.0863 29893TIP3 H146253 8.631 7.861 2.160 0.4909 -0.1445 1.4821 29893TIP3 H246254 8.674 7.729 2.220 1.3483 -0.3550 0.4354 29894TIP3 OH246255 3.406 2.163 3.740 1.1591 -0.4235 0.1881 29894TIP3 H146256 3.413 2.218 3.662 1.1414 0.1438 0.5782 29894TIP3 H246257 3.338 2.099 3.718 -0.9105 1.4743 0.7374 29895TIP3 OH246258 1.973 7.416 3.690 -0.1478 0.7756 -0.3673 29895TIP3 H146259 1.918 7.478 3.642 -1.0059 -0.9277 -1.6818 29895TIP3 H246260 2.027 7.375 3.622 -0.0017 -0.3004 0.3822 29896TIP3 OH246261 4.787 11.616 1.377 -0.5135 -0.0941 -0.2217 29896TIP3 H146262 4.861 11.584 1.428 -0.8791 1.9512 1.7306 29896TIP3 H246263 4.824 11.636 1.290 1.4276 1.4619 0.8806 29897TIP3 OH246264 2.239 10.744 4.466 0.0071 0.2444 0.2989 29897TIP3 H146265 2.180 10.813 4.498 -0.2081 0.0795 0.2602 29897TIP3 H246266 2.186 10.665 4.466 0.9617 -0.4781 2.8200 29898TIP3 OH246267 6.066 0.760 11.599 0.0373 -0.0078 -0.2894 29898TIP3 H146268 6.079 0.801 11.513 -0.6646 -0.9206 -0.8488 29898TIP3 H246269 6.153 0.732 11.626 0.2429 0.1661 -0.7697 29899TIP3 OH246270 0.137 11.568 10.007 0.0194 0.4450 0.0691 29899TIP3 H146271 0.063 11.508 10.003 -1.1557 1.8358 0.1280 29899TIP3 H246272 0.147 11.587 10.100 -1.3573 2.3460 -0.1076 29900TIP3 OH246273 0.364 1.778 11.121 -0.2201 0.0754 0.1866 29900TIP3 H146274 0.352 1.814 11.209 -1.3130 -1.9494 0.9467 29900TIP3 H246275 0.457 1.758 11.115 -0.3376 -0.9262 1.3947 29901TIP3 OH246276 0.021 9.787 11.517 -0.5278 0.5293 -0.6725 29901TIP3 H146277 -0.032 9.735 11.456 -0.3079 -0.1249 -0.3178 29901TIP3 H246278 0.100 9.809 11.468 0.4000 -1.3812 -0.1450 29902TIP3 OH246279 1.173 7.451 0.739 -0.1458 0.4846 -0.1350 29902TIP3 H146280 1.147 7.505 0.664 1.1752 -0.6733 -1.5119 29902TIP3 H246281 1.268 7.448 0.735 -0.1519 -2.5127 -0.6519 29903TIP3 OH246282 4.191 8.734 4.066 0.1803 0.3906 0.2670 29903TIP3 H146283 4.166 8.760 4.155 -0.7088 1.9186 -0.4081 29903TIP3 H246284 4.238 8.809 4.031 -0.7587 0.3828 -1.0640 29904TIP3 OH246285 11.247 7.645 10.597 0.1103 0.1235 -0.0103 29904TIP3 H146286 11.339 7.641 10.623 -0.3137 -0.3143 1.5164 29904TIP3 H246287 11.239 7.728 10.550 1.2831 0.1382 -0.2263 29905TIP3 OH246288 7.948 4.359 3.912 0.0217 0.4790 0.1619 29905TIP3 H146289 7.901 4.301 3.852 -2.6301 1.8606 0.7457 29905TIP3 H246290 8.009 4.407 3.857 -0.4427 -0.1719 -0.9461 29906TIP3 OH246291 10.388 4.149 3.378 -0.0183 0.0150 0.3015 29906TIP3 H146292 10.416 4.205 3.306 -0.2772 0.2046 0.3470 29906TIP3 H246293 10.469 4.121 3.420 0.1260 0.0300 0.0291 29907TIP3 OH246294 6.050 9.952 2.266 -0.6518 0.3064 -0.3292 29907TIP3 H146295 5.972 9.922 2.220 -0.4229 -1.9696 0.6407 29907TIP3 H246296 6.104 9.991 2.198 -1.6698 -0.1315 -1.4202 29908TIP3 OH246297 7.853 10.387 9.539 -0.6225 0.1433 -0.0341 29908TIP3 H146298 7.859 10.332 9.617 0.0967 -1.0952 -0.9327 29908TIP3 H246299 7.779 10.353 9.491 -0.8059 0.6376 -0.1125 29909TIP3 OH246300 7.958 0.622 2.582 0.2375 -0.6705 -0.1413 29909TIP3 H146301 7.918 0.703 2.613 -0.3626 -2.1173 3.3536 29909TIP3 H246302 8.051 0.643 2.575 0.0532 0.4272 0.3914 29910TIP3 OH246303 10.177 2.929 2.836 0.2566 0.2897 0.5991 29910TIP3 H146304 10.136 2.878 2.906 -0.4058 0.6322 0.4678 29910TIP3 H246305 10.106 2.949 2.776 0.6432 0.7742 0.2917 29911TIP3 OH246306 3.868 6.924 8.963 -0.1062 -0.1383 -0.5385 29911TIP3 H146307 3.896 7.008 8.927 1.3237 -0.1223 0.4965 29911TIP3 H246308 3.816 6.946 9.040 -0.1147 -0.2041 -0.5250 29912TIP3 OH246309 3.533 8.175 0.073 -0.0531 -0.6676 -0.4306 29912TIP3 H146310 3.513 8.207 -0.014 -0.9968 1.9851 0.6602 29912TIP3 H246311 3.449 8.173 0.119 0.6420 -0.2980 0.9242 29913TIP3 OH246312 11.836 7.316 10.362 0.1536 -0.4087 -0.5167 29913TIP3 H146313 11.865 7.348 10.277 -0.3221 -0.5239 -0.7206 29913TIP3 H246314 11.918 7.300 10.410 0.4301 2.2554 0.0309 29914TIP3 OH246315 6.514 1.419 7.772 0.0219 0.2268 0.3245 29914TIP3 H146316 6.559 1.504 7.765 -2.2583 1.5794 0.9971 29914TIP3 H246317 6.549 1.381 7.852 2.2182 -0.2475 -0.7944 29915TIP3 OH246318 6.730 10.747 10.461 0.2229 0.5463 0.3249 29915TIP3 H146319 6.684 10.822 10.421 0.4593 1.6158 1.9589 29915TIP3 H246320 6.759 10.780 10.546 0.1034 -1.5194 1.2109 29916TIP3 OH246321 7.169 10.975 0.445 0.3835 -0.4543 0.5398 29916TIP3 H146322 7.229 10.904 0.423 0.4701 -0.3887 0.5616 29916TIP3 H246323 7.182 11.040 0.376 -0.4941 -0.9362 -0.0944 29917TIP3 OH246324 8.599 1.169 10.409 -0.0181 -0.4333 -0.2952 29917TIP3 H146325 8.631 1.079 10.410 -1.0653 -0.9605 3.9652 29917TIP3 H246326 8.530 1.171 10.475 -1.6848 3.0228 -1.8748 29918TIP3 OH246327 1.949 8.653 12.285 -0.0360 -0.1859 -0.1666 29918TIP3 H146328 1.931 8.636 12.193 -1.2879 1.0756 -0.1862 29918TIP3 H246329 2.045 8.659 12.290 0.1218 -1.5789 -1.1136 29919TIP3 OH246330 5.772 10.282 11.927 -0.0150 -0.1669 0.3422 29919TIP3 H146331 5.690 10.284 11.977 0.1305 0.5256 0.5653 29919TIP3 H246332 5.773 10.366 11.881 0.4990 -0.2367 0.2278 29920TIP3 OH246333 1.629 4.044 10.108 -0.0537 0.0480 0.0854 29920TIP3 H146334 1.648 3.952 10.129 1.2665 0.6293 1.7318 29920TIP3 H246335 1.563 4.070 10.172 -0.2840 0.2978 -0.2541 29921TIP3 OH246336 4.038 7.609 10.519 0.5639 -0.1820 0.6902 29921TIP3 H146337 4.116 7.664 10.529 1.9988 -1.9094 -0.4690 29921TIP3 H246338 4.034 7.558 10.599 1.6868 -1.3162 0.0647 29922TIP3 OH246339 4.183 8.271 11.496 -0.1331 0.5776 -0.2740 29922TIP3 H146340 4.208 8.225 11.416 -1.8542 -0.1708 -0.4254 29922TIP3 H246341 4.185 8.204 11.565 -2.0950 0.3437 -0.3882 29923TIP3 OH246342 8.967 3.500 0.159 -0.6546 -0.2420 -0.0952 29923TIP3 H146343 8.943 3.591 0.140 0.5163 -0.3358 -2.3862 29923TIP3 H246344 8.962 3.456 0.074 -0.4649 -2.1554 0.8363 29924TIP3 OH246345 5.857 2.047 4.946 -0.4233 0.3047 0.2536 29924TIP3 H146346 5.946 2.053 4.911 -0.6476 0.2958 -0.3310 29924TIP3 H246347 5.806 2.108 4.893 -0.6899 0.6021 0.8451 29925TIP3 OH246348 1.210 10.378 12.823 -1.1917 -0.0980 0.0089 29925TIP3 H146349 1.185 10.342 12.908 -4.1099 0.6714 -0.4131 29925TIP3 H246350 1.232 10.470 12.841 0.5380 -0.5177 0.2219 29926TIP3 OH246351 10.129 3.580 2.184 -0.1894 -0.0067 0.8007 29926TIP3 H146352 10.074 3.574 2.106 1.1242 1.6643 -0.3243 29926TIP3 H246353 10.154 3.672 2.189 -0.1600 -0.0812 3.1813 29927TIP3 OH246354 3.397 3.249 2.978 -0.0221 -0.3380 0.0248 29927TIP3 H146355 3.351 3.289 2.904 -0.9834 1.1524 1.3359 29927TIP3 H246356 3.489 3.272 2.965 -0.2737 0.4829 -0.3718 29928TIP3 OH246357 5.048 2.511 4.016 0.7326 -0.2206 0.2789 29928TIP3 H146358 5.078 2.526 3.926 -0.2924 -1.9365 -0.3828 29928TIP3 H246359 4.986 2.582 4.032 -1.9008 -1.8812 -1.7642 29929TIP3 OH246360 1.718 5.358 7.830 -0.1836 -0.1890 -0.2600 29929TIP3 H146361 1.651 5.421 7.859 0.8654 0.6230 0.4662 29929TIP3 H246362 1.687 5.329 7.744 -1.9152 -0.4992 0.4134 29930TIP3 OH246363 4.695 6.301 1.392 0.6706 -0.1664 -0.2085 29930TIP3 H146364 4.745 6.259 1.322 0.8306 0.3988 -0.4390 29930TIP3 H246365 4.609 6.260 1.388 0.6214 -0.0051 -0.8599 29931TIP3 OH246366 10.178 6.950 0.883 -0.0290 0.1414 0.6239 29931TIP3 H146367 10.227 7.023 0.845 -1.2636 -0.4196 -2.2647 29931TIP3 H246368 10.222 6.871 0.850 -0.8074 -0.3789 0.7969 29932TIP3 OH246369 2.171 7.684 12.654 0.1010 0.0318 -0.5784 29932TIP3 H146370 2.103 7.735 12.699 -0.1845 -0.5512 -0.3467 29932TIP3 H246371 2.237 7.667 12.721 -0.3629 -0.9058 -0.3347 29933TIP3 OH246372 10.150 2.236 8.737 0.1624 0.7734 -0.3404 29933TIP3 H146373 10.108 2.313 8.776 -0.1316 1.0210 -1.1430 29933TIP3 H246374 10.161 2.175 8.811 1.3666 1.9810 0.5485 29934TIP3 OH246375 3.930 5.304 4.003 0.1684 0.5498 -0.1642 29934TIP3 H146376 3.846 5.279 3.962 -0.4691 0.6483 1.0530 29934TIP3 H246377 3.996 5.267 3.944 -0.7007 -2.9170 0.7694 29935TIP3 OH246378 6.218 1.775 2.868 0.1848 0.0978 0.1282 29935TIP3 H146379 6.222 1.685 2.835 0.2890 0.5644 -1.1797 29935TIP3 H246380 6.310 1.804 2.868 0.4774 -0.5632 2.8693 29936TIP3 OH246381 2.352 11.138 9.644 -0.3980 -0.4467 -0.2730 29936TIP3 H146382 2.281 11.127 9.708 -0.3886 -0.6947 -0.3048 29936TIP3 H246383 2.404 11.058 9.652 1.3488 0.7937 1.5612 29937TIP3 OH246384 11.569 9.578 9.494 0.2952 0.7005 0.3105 29937TIP3 H146385 11.582 9.668 9.465 -0.9202 1.0910 0.9249 29937TIP3 H246386 11.585 9.580 9.588 -0.8994 0.5436 0.5345 29938TIP3 OH246387 1.273 10.335 10.363 0.5233 0.6243 0.1352 29938TIP3 H146388 1.301 10.248 10.391 1.4554 0.2075 -1.9052 29938TIP3 H246389 1.222 10.369 10.437 -1.1953 -2.2571 0.4300 29939TIP3 OH246390 9.641 6.284 12.418 -0.3304 -0.0826 -0.3668 29939TIP3 H146391 9.722 6.308 12.373 0.0575 0.1834 0.4468 29939TIP3 H246392 9.618 6.199 12.382 0.5207 -0.3315 -0.3432 29940TIP3 OH246393 11.706 6.036 3.417 -0.1332 0.2914 0.1336 29940TIP3 H146394 11.681 5.976 3.488 -0.1909 0.8276 0.5686 29940TIP3 H246395 11.793 6.067 3.442 0.5121 -0.6891 -0.8040 29941TIP3 OH246396 10.694 6.445 2.342 -0.2967 -0.3600 0.0147 29941TIP3 H146397 10.632 6.413 2.408 -0.0628 -0.2998 0.2644 29941TIP3 H246398 10.746 6.368 2.321 -0.5323 -0.4391 -0.2827 29942TIP3 OH246399 11.594 7.874 8.227 0.1766 0.3986 -0.3279 29942TIP3 H146400 11.586 7.856 8.133 -2.8042 -2.8285 0.3296 29942TIP3 H246401 11.623 7.791 8.265 -1.9414 0.5453 1.8616 29943TIP3 OH246402 6.150 11.119 0.314 -0.4104 0.7699 -0.7071 29943TIP3 H146403 6.174 11.197 0.364 0.0808 0.9292 -1.1808 29943TIP3 H246404 6.231 11.093 0.270 0.2198 -1.6835 1.6351 29944TIP3 OH246405 8.932 0.966 12.487 -0.2455 0.1902 0.0840 29944TIP3 H146406 9.012 0.974 12.539 -0.7555 -0.6665 1.0351 29944TIP3 H246407 8.959 0.915 12.410 -0.0994 -1.0736 0.9518 29945TIP3 OH246408 2.249 3.253 2.008 -0.0492 0.7241 -0.6591 29945TIP3 H146409 2.224 3.172 2.053 2.0323 0.0196 -0.6726 29945TIP3 H246410 2.252 3.319 2.077 -1.0713 0.6444 -0.5259 29946TIP3 OH246411 11.600 4.566 4.144 -0.1940 0.1219 0.3031 29946TIP3 H146412 11.590 4.570 4.239 -1.1348 -0.6364 0.2473 29946TIP3 H246413 11.664 4.497 4.129 0.0889 0.3627 0.3832 29947TIP3 OH246414 0.622 2.661 8.503 0.1057 0.8852 0.2612 29947TIP3 H146415 0.647 2.677 8.412 1.7397 -0.0086 0.5162 29947TIP3 H246416 0.703 2.635 8.546 -0.8236 0.3447 1.7599 29948TIP3 OH246417 5.522 3.262 11.620 -0.2387 0.0711 0.2367 29948TIP3 H146418 5.441 3.307 11.644 -0.1925 -0.3079 1.1360 29948TIP3 H246419 5.504 3.225 11.533 -0.6518 0.8899 -0.0425 29949TIP3 OH246420 10.117 2.228 2.294 -0.3216 -0.2164 0.5127 29949TIP3 H146421 10.167 2.147 2.309 -1.5555 -0.9925 0.5205 29949TIP3 H246422 10.154 2.290 2.357 2.3695 0.0494 -1.1549 29950TIP3 OH246423 0.755 8.994 4.050 0.0524 0.1860 0.1081 29950TIP3 H146424 0.705 9.039 4.118 0.7358 0.1014 0.6788 29950TIP3 H246425 0.789 8.916 4.094 2.8397 1.5125 0.5031 29951TIP3 OH246426 6.583 6.285 0.589 0.2802 0.5267 -0.3789 29951TIP3 H146427 6.621 6.307 0.504 0.6884 1.8944 0.1272 29951TIP3 H246428 6.526 6.211 0.571 1.9491 -0.5852 -1.4742 29952TIP3 OH246429 8.193 10.730 1.916 -0.5430 0.0666 0.1099 29952TIP3 H146430 8.250 10.712 1.842 -0.3335 2.2064 -0.3100 29952TIP3 H246431 8.249 10.774 1.979 -1.0536 -0.4864 0.9718 29953TIP3 OH246432 3.638 3.877 1.376 -0.0863 0.7996 -0.1250 29953TIP3 H146433 3.573 3.945 1.397 1.1246 1.8876 0.2083 29953TIP3 H246434 3.586 3.805 1.339 -1.2862 2.4722 -1.9205 29954TIP3 OH246435 1.275 6.624 4.439 0.2296 -0.0125 0.5825 29954TIP3 H146436 1.199 6.584 4.480 0.6518 -0.9553 0.4771 29954TIP3 H246437 1.243 6.708 4.406 -1.6571 -1.6786 -2.2897 29955TIP3 OH246438 5.645 11.539 10.378 0.2446 0.6401 0.3760 29955TIP3 H146439 5.615 11.542 10.469 0.7693 2.7695 0.5341 29955TIP3 H246440 5.578 11.587 10.329 -0.6010 -1.4101 -0.5966 29956TIP3 OH246441 0.045 10.234 12.833 0.2717 -0.0241 0.1511 29956TIP3 H146442 0.012 10.205 12.919 0.9171 -0.1595 0.3609 29956TIP3 H246443 0.013 10.167 12.772 1.0316 -0.7302 0.5056 29957TIP3 OH246444 10.043 8.437 8.144 0.0910 -0.0211 -0.4984 29957TIP3 H146445 10.061 8.343 8.147 2.3329 0.3853 1.2124 29957TIP3 H246446 9.983 8.452 8.216 0.7751 0.0233 0.0727 29958TIP3 OH246447 5.517 1.022 11.249 0.0700 -0.7882 -0.5433 29958TIP3 H146448 5.525 0.929 11.271 0.9773 -0.9689 -1.5717 29958TIP3 H246449 5.423 1.038 11.244 -0.1122 -1.3833 0.7042 29959TIP3 OH246450 11.494 7.823 12.086 -0.1360 -0.1881 -0.4567 29959TIP3 H146451 11.530 7.778 12.162 -1.4832 0.4622 0.6021 29959TIP3 H246452 11.411 7.778 12.069 0.8735 -1.4355 -2.6259 29960TIP3 OH246453 0.099 3.775 9.582 0.1874 0.4831 -0.0011 29960TIP3 H146454 0.094 3.868 9.605 -1.0787 0.2564 0.8038 29960TIP3 H246455 0.019 3.758 9.532 0.4574 -0.1522 -0.2351 29961TIP3 OH246456 5.847 5.048 0.721 -0.0596 -0.8282 -0.0898 29961TIP3 H146457 5.831 5.025 0.630 0.4342 0.4882 -0.5394 29961TIP3 H246458 5.921 4.994 0.747 0.9911 0.0766 -1.0706 29962TIP3 OH246459 10.739 5.920 2.736 0.0133 -0.4152 0.1909 29962TIP3 H146460 10.818 5.881 2.773 0.7996 -0.6391 -1.6095 29962TIP3 H246461 10.688 5.948 2.812 0.5136 -2.7644 1.5080 29963TIP3 OH246462 9.936 2.276 2.789 0.3266 0.9734 0.4148 29963TIP3 H146463 9.846 2.297 2.813 0.0946 1.3451 -0.7020 29963TIP3 H246464 9.929 2.195 2.738 0.3813 1.9517 -1.2178 29964TIP3 OH246465 8.942 2.401 0.324 -0.1053 -0.1151 0.3324 29964TIP3 H146466 8.879 2.417 0.253 0.3932 -2.0031 -0.6198 29964TIP3 H246467 9.012 2.464 0.309 0.3239 -0.9161 -1.3345 29965TIP3 OH246468 0.194 11.395 12.651 0.2275 -0.2449 0.2888 29965TIP3 H146469 0.285 11.403 12.679 0.3335 -0.3470 -0.0180 29965TIP3 H246470 0.143 11.441 12.718 0.6592 1.3404 -0.4326 29966TIP3 OH246471 4.277 8.610 2.158 -0.1422 -0.0794 -0.2020 29966TIP3 H146472 4.306 8.662 2.083 0.3506 -1.5538 -1.0945 29966TIP3 H246473 4.182 8.612 2.154 -0.2509 2.8179 1.3188 29967TIP3 OH246474 7.334 9.369 1.053 -0.2521 -0.2937 0.2770 29967TIP3 H146475 7.403 9.310 1.082 0.2500 0.0323 -0.2220 29967TIP3 H246476 7.255 9.338 1.097 0.0802 -1.0864 0.3279 29968TIP3 OH246477 7.631 10.206 9.423 -0.8293 0.6998 -0.0956 29968TIP3 H146478 7.604 10.280 9.368 -2.0578 0.7943 0.5931 29968TIP3 H246479 7.551 10.155 9.436 0.1546 -1.2639 -1.2652 29969TIP3 OH246480 4.964 2.490 1.531 -0.2593 -0.0350 1.0110 29969TIP3 H146481 4.939 2.577 1.562 -1.5104 -0.6311 1.7531 29969TIP3 H246482 4.886 2.436 1.545 0.7937 -1.5056 1.4669 29970TIP3 OH246483 7.578 4.889 1.910 -0.2410 -0.1116 -0.0921 29970TIP3 H146484 7.482 4.882 1.914 -0.3007 0.9936 1.0473 29970TIP3 H246485 7.596 4.919 1.821 -0.8348 -1.5983 -0.7566 29971TIP3 OH246486 9.883 0.483 3.407 0.2230 0.0828 0.2518 29971TIP3 H146487 9.941 0.489 3.483 0.0883 -1.0269 0.4554 29971TIP3 H246488 9.870 0.389 3.394 -1.2358 0.2954 -0.0049 29972TIP3 OH246489 10.469 0.673 9.409 0.5090 0.3965 0.2264 29972TIP3 H146490 10.405 0.742 9.421 -1.2845 -1.1741 0.0726 29972TIP3 H246491 10.460 0.647 9.317 0.6151 -0.5378 0.4691 29973TIP3 OH246492 5.510 6.490 11.946 0.3286 0.2933 0.0969 29973TIP3 H146493 5.547 6.403 11.960 1.7033 0.1776 -3.3227 29973TIP3 H246494 5.496 6.495 11.852 -2.2024 2.8619 0.4834 29974TIP3 OH246495 0.479 2.704 9.666 0.2890 -0.0780 0.6599 29974TIP3 H146496 0.488 2.715 9.571 4.6337 0.7207 0.9717 29974TIP3 H246497 0.451 2.790 9.697 0.1653 0.0455 0.2187 29975TIP3 OH246498 10.955 10.655 2.517 -0.1537 -0.5498 0.2923 29975TIP3 H146499 10.905 10.700 2.585 -0.2866 2.0570 -1.3937 29975TIP3 H246500 11.029 10.616 2.563 -0.0613 1.4000 1.9389 29976TIP3 OH246501 4.735 1.144 0.750 -0.3497 0.1365 0.6671 29976TIP3 H146502 4.784 1.226 0.744 -0.3488 0.0947 0.1160 29976TIP3 H246503 4.659 1.158 0.694 0.0091 -0.5029 0.0150 29977TIP3 OH246504 9.728 0.466 8.948 -0.3901 0.2701 0.1700 29977TIP3 H146505 9.673 0.388 8.952 -1.3112 0.8884 -0.1120 29977TIP3 H246506 9.745 0.480 8.855 1.2938 -0.6101 0.3094 29978TIP3 OH246507 1.870 6.119 4.030 -0.0443 0.2594 0.8088 29978TIP3 H146508 1.960 6.108 4.000 0.0752 1.3758 0.7237 29978TIP3 H246509 1.879 6.151 4.120 -0.3004 1.7859 0.3270 29979TIP3 OH246510 2.039 0.190 2.867 0.2471 -0.2108 -0.3814 29979TIP3 H146511 2.019 0.274 2.827 -0.7494 0.6161 1.6607 29979TIP3 H246512 1.962 0.135 2.849 -0.5260 0.3968 0.9065 29980TIP3 OH246513 11.485 11.462 11.301 0.3783 -0.0159 -0.3933 29980TIP3 H146514 11.522 11.375 11.287 0.2086 -0.0787 -0.4502 29980TIP3 H246515 11.557 11.513 11.338 0.3318 -0.3295 0.1483 29981TIP3 OH246516 9.143 10.421 11.810 0.0116 -0.1497 -0.4305 29981TIP3 H146517 9.230 10.457 11.827 -0.1308 0.7330 -1.5005 29981TIP3 H246518 9.155 10.365 11.733 -0.3217 -0.2045 -0.4449 29982TIP3 OH246519 2.707 2.888 1.998 0.3494 0.1826 -0.1366 29982TIP3 H146520 2.716 2.932 1.913 0.7685 -0.8319 -0.6402 29982TIP3 H246521 2.731 2.797 1.980 0.3068 -0.0771 1.0470 29983TIP3 OH246522 6.645 1.976 10.924 0.2732 0.4262 -0.0729 29983TIP3 H146523 6.564 1.965 10.874 0.3688 0.3511 -0.2094 29983TIP3 H246524 6.692 1.894 10.913 -0.6188 -0.3946 1.7923 29984TIP3 OH246525 10.111 4.130 3.472 0.7377 0.3945 0.4320 29984TIP3 H146526 10.119 4.041 3.508 -0.7419 -0.1715 -0.5486 29984TIP3 H246527 10.201 4.154 3.450 1.1706 -0.8833 0.6714 29985TIP3 OH246528 0.001 11.351 11.850 -0.2359 -0.1770 -0.2531 29985TIP3 H146529 0.085 11.336 11.807 0.2305 3.5286 -0.9028 29985TIP3 H246530 0.022 11.359 11.943 -0.1295 -0.6846 -0.2284 29986TIP3 OH246531 5.031 11.773 8.697 0.3722 -0.6106 -0.2915 29986TIP3 H146532 5.050 11.825 8.619 -2.4835 0.3373 -0.4717 29986TIP3 H246533 4.947 11.733 8.679 -0.3736 -0.4000 2.2821 29987TIP3 OH246534 10.864 1.911 10.627 -0.2319 0.4054 0.3818 29987TIP3 H146535 10.931 1.916 10.695 -0.0215 -1.7669 0.3936 29987TIP3 H246536 10.796 1.856 10.665 0.4109 -1.8425 -1.5104 29988TIP3 OH246537 8.451 3.544 4.474 -0.6356 -0.2727 -0.3949 29988TIP3 H146538 8.429 3.568 4.564 -0.4655 0.4662 -0.5462 29988TIP3 H246539 8.472 3.451 4.479 -0.4450 -0.1978 0.3611 29989TIP3 OH246540 7.667 2.119 3.881 0.4878 0.6899 -0.8455 29989TIP3 H146541 7.691 2.121 3.789 1.4058 0.2897 -0.6236 29989TIP3 H246542 7.746 2.089 3.926 -0.5061 -1.0153 -0.1329 29990TIP3 OH246543 11.792 9.362 2.643 0.2597 -0.0292 0.4447 29990TIP3 H146544 11.699 9.344 2.655 -0.0678 0.8775 -0.6296 29990TIP3 H246545 11.828 9.364 2.732 -1.1542 1.7447 1.0304 29991TIP3 OH246546 1.144 6.095 4.228 0.0604 -0.0484 -0.0259 29991TIP3 H146547 1.100 6.138 4.300 0.9177 0.6591 0.1015 29991TIP3 H246548 1.174 6.011 4.264 0.7969 0.4532 0.5617 29992TIP3 OH246549 5.628 10.229 2.385 -0.1234 -0.7561 0.7842 29992TIP3 H146550 5.536 10.236 2.361 0.3392 -1.1664 -1.2762 29992TIP3 H246551 5.635 10.278 2.467 -1.8700 0.6223 0.1721 29993TIP3 OH246552 10.184 9.682 3.086 -0.0835 0.2806 0.4331 29993TIP3 H146553 10.145 9.741 3.021 0.6527 -0.0029 -0.2739 29993TIP3 H246554 10.131 9.695 3.165 -1.2254 0.3434 -0.3314 29994TIP3 OH246555 5.868 3.862 1.979 -0.2509 -0.1571 0.6314 29994TIP3 H146556 5.953 3.843 1.939 -1.6292 -2.6829 -1.3087 29994TIP3 H246557 5.884 3.941 2.031 2.7372 0.7069 -1.3606 29995TIP3 OH246558 0.410 11.758 0.459 -0.4796 -0.4638 0.0730 29995TIP3 H146559 0.408 11.691 0.391 0.3976 0.3742 -0.8068 29995TIP3 H246560 0.503 11.769 0.480 -0.6433 0.1507 0.5202 29996TIP3 OH246561 4.235 9.083 0.943 -0.1119 -0.1778 0.3604 29996TIP3 H146562 4.205 9.037 0.865 0.9281 -1.9843 0.9611 29996TIP3 H246563 4.231 9.176 0.919 2.0233 -0.6926 -2.5940 29997TIP3 OH246564 6.313 8.418 1.878 0.0611 -0.1032 -0.4893 29997TIP3 H146565 6.254 8.380 1.943 -0.6369 -0.8204 -1.5047 29997TIP3 H246566 6.387 8.451 1.928 -0.1751 -1.1895 0.5994 29998TIP3 OH246567 7.454 8.509 3.904 0.4331 0.4530 -0.2702 29998TIP3 H146568 7.521 8.442 3.892 -1.2087 -1.5392 0.9388 29998TIP3 H246569 7.380 8.462 3.944 -1.0463 2.8759 0.0528 29999TIP3 OH246570 9.755 0.742 10.533 -0.0826 -0.2211 1.0395 29999TIP3 H146571 9.850 0.730 10.537 0.2113 1.7824 1.0805 29999TIP3 H246572 9.721 0.680 10.597 1.4113 0.7492 2.8873 30000TIP3 OH246573 6.534 10.782 11.224 -0.2924 -0.6903 0.2562 30000TIP3 H146574 6.545 10.819 11.311 0.8997 -1.8978 0.6561 30000TIP3 H246575 6.515 10.857 11.168 -0.3293 0.1948 1.4185 30001TIP3 OH246576 1.013 8.619 0.800 0.7913 -0.2362 0.1020 30001TIP3 H146577 1.085 8.587 0.854 -1.0308 -1.1650 2.1427 30001TIP3 H246578 1.006 8.712 0.821 0.5814 -0.4287 0.9353 30002TIP3 OH246579 11.891 5.664 9.844 -0.0719 -0.5744 -0.6397 30002TIP3 H146580 11.825 5.595 9.847 0.3745 -0.9771 -0.0069 30002TIP3 H246581 11.931 5.655 9.758 -1.0890 -0.0732 -1.1984 30003TIP3 OH246582 8.054 5.309 9.117 -0.3503 0.4985 0.1971 30003TIP3 H146583 7.972 5.280 9.077 -0.9382 1.4872 0.6575 30003TIP3 H246584 8.061 5.401 9.093 0.1498 0.6558 0.9341 30004TIP3 OH246585 7.963 6.863 2.597 -1.1601 0.1203 0.6749 30004TIP3 H146586 7.990 6.950 2.568 -0.2436 -0.6026 -0.6721 30004TIP3 H246587 7.889 6.880 2.657 -0.0763 1.8922 1.5829 30005TIP3 OH246588 0.323 2.041 3.380 -0.1246 0.1937 0.0719 30005TIP3 H146589 0.351 2.036 3.289 -0.8974 -0.6118 -0.1443 30005TIP3 H246590 0.314 2.134 3.399 -1.6937 0.3552 -1.2465 30006TIP3 OH246591 4.884 5.603 1.457 0.1603 0.5529 -0.1491 30006TIP3 H146592 4.959 5.630 1.403 0.3106 -1.6234 -1.1399 30006TIP3 H246593 4.814 5.663 1.432 0.8592 0.9874 -1.1582 30007TIP3 OH246594 8.605 4.550 10.429 0.0291 -0.1071 0.4147 30007TIP3 H146595 8.642 4.476 10.381 0.6730 0.7030 -0.3705 30007TIP3 H246596 8.514 4.524 10.446 -0.3981 -0.2207 -1.7396 30008TIP3 OH246597 5.169 10.882 0.316 -0.6095 0.9121 0.0235 30008TIP3 H146598 5.263 10.899 0.308 -0.4181 0.1913 0.5630 30008TIP3 H246599 5.130 10.925 0.240 0.4756 -1.0994 -1.7983 30009TIP3 OH246600 5.761 8.738 10.950 -0.2865 0.1224 -0.1978 30009TIP3 H146601 5.767 8.760 10.857 0.6060 0.0596 -0.1607 30009TIP3 H246602 5.704 8.805 10.987 1.5291 1.7763 -0.2727 30010TIP3 OH246603 8.161 8.484 3.217 0.2696 0.0249 -0.3163 30010TIP3 H146604 8.105 8.559 3.238 0.2870 -0.2694 0.8133 30010TIP3 H246605 8.148 8.471 3.123 -0.3384 0.9485 -0.3782 30011TIP3 OH246606 10.914 8.117 11.114 0.2404 -0.0215 0.3864 30011TIP3 H146607 10.976 8.131 11.186 -1.4213 -1.8864 2.3299 30011TIP3 H246608 10.844 8.065 11.153 -3.1763 2.8494 -1.3265 30012TIP3 OH246609 10.679 9.957 9.944 0.0468 -0.3929 0.3785 30012TIP3 H146610 10.671 9.983 10.035 -1.7563 0.2894 0.0739 30012TIP3 H246611 10.749 9.892 9.943 1.2247 0.7943 1.9560 30013TIP3 OH246612 10.209 1.021 8.745 -0.4103 -0.3730 0.2989 30013TIP3 H146613 10.279 0.991 8.804 -1.3989 -1.1965 1.0958 30013TIP3 H246614 10.136 1.042 8.804 -0.6847 0.9442 -0.4768 30014TIP3 OH246615 10.236 3.978 8.928 0.1629 -0.4443 -0.1901 30014TIP3 H146616 10.208 3.887 8.937 1.2702 -0.7370 0.5094 30014TIP3 H246617 10.303 3.989 8.995 -0.2305 1.0101 -0.0063 30015TIP3 OH246618 6.449 11.212 8.148 -0.4360 0.3279 -0.4547 30015TIP3 H146619 6.443 11.123 8.184 0.6992 0.5928 0.4328 30015TIP3 H246620 6.369 11.222 8.096 -0.5393 -1.2418 -0.6439 30016TIP3 OH246621 7.556 7.470 4.436 -0.4210 0.3997 0.1942 30016TIP3 H146622 7.578 7.513 4.518 2.1564 1.5441 -0.9849 30016TIP3 H246623 7.544 7.542 4.373 -0.3793 -0.4760 -0.8537 30017TIP3 OH246624 7.363 9.233 3.879 -0.3235 -0.4311 -0.4816 30017TIP3 H146625 7.312 9.289 3.937 1.0488 0.0066 0.3531 30017TIP3 H246626 7.342 9.144 3.907 -0.6196 -0.2610 -0.1475 30018TIP3 OH246627 7.962 5.601 0.358 -0.6809 -0.8989 0.6024 30018TIP3 H146628 7.922 5.685 0.383 0.4974 -0.7282 2.0648 30018TIP3 H246629 7.963 5.603 0.262 0.7371 1.5105 0.5645 30019TIP3 OH246630 10.801 3.176 10.683 0.0834 0.1795 0.2631 30019TIP3 H146631 10.742 3.251 10.690 0.7058 0.6676 0.4539 30019TIP3 H246632 10.845 3.188 10.599 0.8799 0.5650 0.7218 30020TIP3 OH246633 11.707 9.664 8.912 0.4625 -0.4584 -0.0492 30020TIP3 H146634 11.745 9.745 8.879 -0.7744 -0.0820 -0.6133 30020TIP3 H246635 11.742 9.596 8.855 -1.6194 0.1809 -2.2295 30021TIP3 OH246636 9.613 11.296 8.673 -0.1371 0.1852 -0.4516 30021TIP3 H146637 9.623 11.260 8.762 -1.0252 0.1556 -0.3576 30021TIP3 H246638 9.684 11.255 8.623 1.2196 1.2235 0.5411 30022TIP3 OH246639 10.023 10.599 9.642 -0.5332 -0.2062 -0.5560 30022TIP3 H146640 9.978 10.520 9.671 -1.4272 0.7326 0.7171 30022TIP3 H246641 10.112 10.569 9.621 -0.5116 -1.3618 0.9973 30023TIP3 OH246642 3.918 5.468 11.254 -0.2927 -0.4510 -0.2365 30023TIP3 H146643 3.839 5.486 11.204 0.3668 3.3160 -0.1810 30023TIP3 H246644 3.990 5.490 11.195 0.7452 -2.4703 0.1806 30024TIP3 OH246645 3.227 7.236 9.955 -0.0439 -0.6556 0.1302 30024TIP3 H146646 3.263 7.159 9.910 -0.1845 -0.2927 -0.6073 30024TIP3 H246647 3.132 7.221 9.956 -0.1506 -0.0516 -0.8377 30025TIP3 OH246648 0.015 7.044 0.197 0.4006 0.0594 -0.5354 30025TIP3 H146649 0.049 7.128 0.167 3.7898 -0.3285 1.6261 30025TIP3 H246650 -0.042 7.066 0.271 1.0477 0.5271 -0.1614 30026TIP3 OH246651 9.349 11.492 12.764 -0.0819 0.5709 0.3210 30026TIP3 H146652 9.441 11.485 12.740 -0.3279 0.3642 -0.5914 30026TIP3 H246653 9.317 11.402 12.762 -0.5502 0.7510 -0.3879 30027TIP3 OH246654 1.891 6.401 10.982 0.0731 -0.3569 -0.0866 30027TIP3 H146655 1.983 6.374 10.978 0.6874 1.3786 0.8455 30027TIP3 H246656 1.865 6.383 11.073 -1.0672 -2.3499 -0.7497 30028TIP3 OH246657 1.375 10.689 0.838 0.3941 -0.3859 -0.2928 30028TIP3 H146658 1.428 10.704 0.760 -0.0179 -2.9079 -1.1354 30028TIP3 H246659 1.285 10.694 0.807 0.1420 0.9553 0.5491 30029TIP3 OH246660 11.459 2.523 8.605 0.0183 -0.1778 0.1398 30029TIP3 H146661 11.488 2.438 8.638 -0.5265 -0.9576 -1.2906 30029TIP3 H246662 11.364 2.522 8.617 0.0137 0.2317 0.1339 30030TIP3 OH246663 0.567 8.434 9.131 0.3807 0.2262 0.1077 30030TIP3 H146664 0.510 8.501 9.092 -1.5070 -1.0442 0.5833 30030TIP3 H246665 0.517 8.401 9.206 0.5200 -2.8134 -1.0122 30031TIP3 OH246666 9.369 3.308 2.447 0.2309 0.3052 -0.3541 30031TIP3 H146667 9.437 3.244 2.467 2.1818 2.6691 1.1508 30031TIP3 H246668 9.405 3.360 2.376 -1.7177 -0.7200 -2.2075 30032TIP3 OH246669 4.292 5.874 4.448 -0.0592 0.2351 0.4014 30032TIP3 H146670 4.357 5.938 4.474 0.4724 -0.8525 1.8706 30032TIP3 H246671 4.248 5.849 4.529 -0.9924 -0.4596 -0.2898 30033TIP3 OH246672 7.293 5.521 9.079 0.4942 0.6445 -0.0302 30033TIP3 H146673 7.306 5.584 9.149 1.4848 -0.0825 0.4552 30033TIP3 H246674 7.298 5.436 9.121 -1.2203 0.2020 -0.6044 30034TIP3 OH246675 5.396 9.446 4.016 -0.4492 0.7337 0.0997 30034TIP3 H146676 5.333 9.516 3.997 -0.9827 0.4899 0.9355 30034TIP3 H246677 5.478 9.478 3.978 -0.7404 1.7061 0.2422 30035TIP3 OH246678 8.965 9.981 11.596 0.4360 0.0413 -0.0870 30035TIP3 H146679 8.879 9.951 11.626 0.0285 0.2187 -1.0243 30035TIP3 H246680 8.949 10.070 11.564 1.4502 0.9715 1.8530 30036TIP3 OH246681 9.421 9.708 0.362 0.4793 -0.3224 -0.2927 30036TIP3 H146682 9.372 9.629 0.384 0.5531 -0.5067 -0.7896 30036TIP3 H246683 9.374 9.778 0.407 -1.1656 -0.2764 -1.9493 30037TIP3 OH246684 4.641 4.094 12.874 -0.0531 0.6421 0.5080 30037TIP3 H146685 4.578 4.132 12.813 1.5515 3.2839 0.3341 30037TIP3 H246686 4.604 4.110 12.961 1.0398 3.8743 0.5148 30038TIP3 OH246687 9.484 3.034 3.695 -0.2719 0.0243 0.7706 30038TIP3 H146688 9.396 3.042 3.658 -0.2289 -0.4437 0.5549 30038TIP3 H246689 9.526 3.118 3.677 -1.2785 0.9421 2.4967 30039TIP3 OH246690 4.215 10.559 11.559 0.2686 0.1819 0.1918 30039TIP3 H146691 4.164 10.528 11.484 -0.3657 -0.6040 0.9201 30039TIP3 H246692 4.306 10.558 11.529 0.2894 -2.3055 0.0926 30040TIP3 OH246693 8.269 8.602 10.885 -0.2395 0.1179 0.2375 30040TIP3 H146694 8.226 8.614 10.970 2.5790 -0.4051 1.8456 30040TIP3 H246695 8.276 8.507 10.875 -2.0951 0.0883 -1.5188 30041TIP3 OH246696 5.122 2.660 11.594 -0.1865 -0.2621 0.4564 30041TIP3 H146697 5.050 2.675 11.655 -2.2624 2.3906 -2.3817 30041TIP3 H246698 5.138 2.745 11.553 2.6978 -1.3893 -1.0596 30042TIP3 OH246699 7.347 3.586 12.359 0.0886 -0.3911 0.1324 30042TIP3 H146700 7.298 3.615 12.282 -1.5946 -1.2980 0.7998 30042TIP3 H246701 7.411 3.524 12.325 2.0634 2.0899 -0.9846 30043TIP3 OH246702 5.337 2.047 9.589 -0.7222 0.4716 -0.2371 30043TIP3 H146703 5.271 2.030 9.656 -0.6058 -1.9921 -0.6311 30043TIP3 H246704 5.323 1.977 9.524 1.9350 0.1489 -0.5752 30044TIP3 OH246705 11.170 8.280 10.175 0.5814 0.7663 0.0614 30044TIP3 H146706 11.135 8.340 10.242 -0.5608 0.3368 -0.1266 30044TIP3 H246707 11.096 8.224 10.152 1.6245 -0.7357 0.2308 30045TIP3 OH246708 -0.021 4.852 1.164 -0.3599 -0.3147 0.4220 30045TIP3 H146709 0.066 4.832 1.198 -0.7043 0.4684 1.8116 30045TIP3 H246710 -0.034 4.788 1.094 1.2570 -0.5574 0.2935 30046TIP3 OH246711 5.692 10.387 11.099 0.0494 0.1721 -0.4957 30046TIP3 H146712 5.622 10.351 11.153 -0.3046 0.6682 -0.6115 30046TIP3 H246713 5.771 10.339 11.125 -0.3308 -0.3758 -0.3533 30047TIP3 OH246714 11.886 4.330 3.878 -0.3089 -0.0884 -0.0360 30047TIP3 H146715 11.797 4.298 3.865 -0.3094 -0.8335 1.4997 30047TIP3 H246716 11.940 4.251 3.879 0.3252 0.3256 -0.5421 30048TIP3 OH246717 0.564 4.245 2.276 0.3779 -0.4927 0.7486 30048TIP3 H146718 0.545 4.260 2.183 1.3636 3.2246 1.0032 30048TIP3 H246719 0.657 4.221 2.278 0.0117 -2.0349 0.7430 30049TIP3 OH246720 5.554 0.751 12.549 -0.2161 -0.2163 -0.1886 30049TIP3 H146721 5.470 0.763 12.593 -0.4250 -1.6000 -0.1496 30049TIP3 H246722 5.597 0.836 12.553 -1.6130 0.5113 -0.2003 30050TIP3 OH246723 5.295 7.453 2.411 0.0266 -0.0045 0.4776 30050TIP3 H146724 5.241 7.374 2.407 -0.8423 0.6272 -1.6852 30050TIP3 H246725 5.245 7.512 2.467 -1.6451 0.5709 -1.4943 30051TIP3 OH246726 6.695 3.918 3.234 0.1091 0.4296 -0.4552 30051TIP3 H146727 6.738 3.908 3.318 1.3603 0.6611 -1.0528 30051TIP3 H246728 6.765 3.913 3.169 -0.3881 3.1031 -1.3429 30052TIP3 OH246729 10.633 7.642 2.728 -0.4123 -0.2866 0.0818 30052TIP3 H146730 10.587 7.679 2.803 0.1502 -0.6973 0.6448 30052TIP3 H246731 10.701 7.587 2.767 0.0664 -0.2837 -0.7357 30053TIP3 OH246732 9.961 4.825 10.906 0.3115 -0.2060 0.3097 30053TIP3 H146733 9.961 4.764 10.980 -0.3359 -0.7273 -0.1070 30053TIP3 H246734 9.886 4.798 10.853 -0.1131 1.0890 0.2124 30054TIP3 OH246735 8.058 11.231 10.866 0.0995 -0.3369 -0.4736 30054TIP3 H146736 8.015 11.153 10.901 -1.2346 1.0978 1.2628 30054TIP3 H246737 8.005 11.255 10.790 1.3535 -1.8593 -1.9080 30055TIP3 OH246738 7.699 1.740 10.109 0.3121 0.1697 -0.2729 30055TIP3 H146739 7.773 1.710 10.056 0.2384 0.4318 -0.5290 30055TIP3 H246740 7.630 1.676 10.092 0.0994 0.5715 -0.9488 30056TIP3 OH246741 1.951 5.313 11.342 0.6784 0.1041 -0.2797 30056TIP3 H146742 1.945 5.287 11.434 -0.7052 0.4173 -0.2587 30056TIP3 H246743 2.000 5.395 11.344 1.1550 -0.1853 0.1155 30057TIP3 OH246744 3.974 1.402 8.985 -0.3063 -0.6415 -0.3819 30057TIP3 H146745 3.906 1.440 9.040 0.0456 -1.6297 0.7546 30057TIP3 H246746 3.980 1.311 9.012 1.5825 -0.5412 -0.3206 30058TIP3 OH246747 1.887 5.808 11.884 0.5523 -0.0978 0.1081 30058TIP3 H146748 1.874 5.849 11.969 -1.2020 0.7828 -0.5414 30058TIP3 H246749 1.806 5.759 11.869 0.4647 0.4920 -1.4432 30059TIP3 OH246750 0.519 5.818 9.050 0.2527 -0.0581 -0.3351 30059TIP3 H146751 0.564 5.735 9.039 1.5703 0.5914 -0.0978 30059TIP3 H246752 0.539 5.845 9.140 -2.0409 -0.5331 0.3999 30060TIP3 OH246753 8.049 5.693 11.530 -0.3586 -0.2644 -0.3013 30060TIP3 H146754 7.975 5.736 11.487 -1.1581 -0.6878 0.6119 30060TIP3 H246755 8.015 5.669 11.616 1.3636 1.0918 0.8268 30061TIP3 OH246756 2.633 3.272 12.180 0.0487 -0.1180 -0.4908 30061TIP3 H146757 2.584 3.217 12.119 1.1670 0.4301 -1.9676 30061TIP3 H246758 2.667 3.343 12.125 -0.6031 1.5820 1.1659 30062TIP3 OH246759 8.131 9.611 4.519 -0.9835 -0.4702 0.5010 30062TIP3 H146760 8.226 9.619 4.507 -0.4894 -2.9823 1.9158 30062TIP3 H246761 8.093 9.668 4.452 1.4990 1.8122 0.8966 30063TIP3 OH246762 0.675 7.350 3.283 0.2841 0.1663 1.0109 30063TIP3 H146763 0.669 7.380 3.192 -0.0447 0.4899 1.1346 30063TIP3 H246764 0.586 7.362 3.318 0.3605 -0.1455 1.3145 30064TIP3 OH246765 5.035 7.752 8.300 0.2843 0.2060 -0.0390 30064TIP3 H146766 5.011 7.701 8.377 0.7719 0.8077 0.5256 30064TIP3 H246767 5.089 7.823 8.335 1.0657 0.1061 -1.0112 30065TIP3 OH246768 5.831 8.840 3.011 0.2759 -0.1579 0.0917 30065TIP3 H146769 5.849 8.853 3.104 -0.4117 2.8722 -0.1112 30065TIP3 H246770 5.736 8.854 3.003 0.4125 0.1818 -1.1276 30066TIP3 OH246771 3.405 10.353 4.167 -0.2054 0.7694 -0.1127 30066TIP3 H146772 3.374 10.392 4.249 -0.8107 0.0748 -0.0031 30066TIP3 H246773 3.340 10.379 4.102 0.2298 1.2481 -0.3666 30067TIP3 OH246774 8.482 9.141 2.320 0.0313 -0.7742 -0.0129 30067TIP3 H146775 8.447 9.227 2.343 0.3876 -0.2972 -1.1963 30067TIP3 H246776 8.506 9.102 2.404 0.4295 0.5362 0.5082 30068TIP3 OH246777 9.276 8.932 9.153 -0.3488 -0.1013 0.0399 30068TIP3 H146778 9.202 8.880 9.121 1.9953 -3.0996 -0.9675 30068TIP3 H246779 9.244 9.023 9.149 -4.0605 -1.2209 0.0996 30069TIP3 OH246780 9.008 5.118 12.351 0.0871 -0.2926 0.5281 30069TIP3 H146781 8.951 5.079 12.284 -1.4255 -1.2358 2.2511 30069TIP3 H246782 8.958 5.193 12.383 1.0043 0.4249 0.2989 30070TIP3 OH246783 1.783 3.361 12.634 0.2327 0.4229 0.7616 30070TIP3 H146784 1.713 3.329 12.690 -1.0245 0.8114 -0.5286 30070TIP3 H246785 1.738 3.396 12.557 1.8805 -0.3369 -0.6291 30071TIP3 OH246786 4.727 10.641 11.544 -0.2251 0.0339 0.3782 30071TIP3 H146787 4.812 10.647 11.500 -0.5308 0.8341 -0.1228 30071TIP3 H246788 4.702 10.732 11.560 -0.2656 -0.2208 1.9648 30072TIP3 OH246789 7.843 1.866 1.224 -0.2795 0.2974 0.1302 30072TIP3 H146790 7.832 1.775 1.254 -2.8804 0.0224 -1.3696 30072TIP3 H246791 7.902 1.858 1.149 0.8855 0.1185 1.0331 30073TIP3 OH246792 1.005 2.644 11.243 -0.7723 0.2985 0.1877 30073TIP3 H146793 0.915 2.647 11.208 -1.2085 -0.4932 1.1852 30073TIP3 H246794 0.996 2.599 11.327 0.3766 1.3480 0.8968 30074TIP3 OH246795 0.847 5.769 1.768 -0.4431 -0.1443 0.2656 30074TIP3 H146796 0.784 5.714 1.722 -2.0970 1.6374 0.2489 30074TIP3 H246797 0.895 5.814 1.699 -1.2580 0.7160 0.2303 30075TIP3 OH246798 11.324 3.147 9.224 0.3090 -0.1606 -0.1618 30075TIP3 H146799 11.311 3.089 9.148 -0.1354 -0.5644 0.2191 30075TIP3 H246800 11.263 3.220 9.209 0.7432 0.1238 -0.5549 30076TIP3 OH246801 2.542 0.152 11.461 0.5235 0.1565 -0.3480 30076TIP3 H146802 2.628 0.143 11.419 0.3259 0.2471 -0.7782 30076TIP3 H246803 2.507 0.063 11.464 0.5638 0.1415 -0.3130 30077TIP3 OH246804 4.633 6.699 12.220 -0.2339 0.5933 0.1858 30077TIP3 H146805 4.628 6.689 12.316 3.1542 0.3268 0.4511 30077TIP3 H246806 4.699 6.766 12.206 0.0752 -0.0790 -1.9805 30078TIP3 OH246807 5.055 7.710 1.755 0.2197 0.6605 0.2621 30078TIP3 H146808 5.058 7.789 1.700 1.3078 -0.6644 -1.7069 30078TIP3 H246809 5.140 7.707 1.798 0.1148 0.6337 0.4702 30079TIP3 OH246810 8.187 3.519 10.829 0.2794 0.5885 0.4700 30079TIP3 H146811 8.267 3.475 10.858 -0.9532 -1.7044 0.6624 30079TIP3 H246812 8.157 3.467 10.755 -1.2662 1.0985 0.7014 30080TIP3 OH246813 6.349 7.590 9.187 0.0925 0.1108 0.2793 30080TIP3 H146814 6.329 7.573 9.279 -2.1048 1.2092 0.0681 30080TIP3 H246815 6.289 7.533 9.139 -0.1747 0.9740 -0.4339 30081TIP3 OH246816 0.153 7.835 4.572 -0.5015 -0.6984 -0.4567 30081TIP3 H146817 0.237 7.846 4.527 -0.7442 -0.8832 -0.9683 30081TIP3 H246818 0.168 7.764 4.634 -0.6103 -1.5921 -1.4220 30082TIP3 OH246819 1.376 11.008 12.813 0.0343 0.2317 -0.0116 30082TIP3 H146820 1.294 11.004 12.863 -0.3581 1.3814 -0.5319 30082TIP3 H246821 1.350 10.988 12.723 -0.0100 2.2559 -0.5014 30083TIP3 OH246822 10.554 8.278 8.267 -0.3447 -0.4674 0.5008 30083TIP3 H146823 10.485 8.295 8.204 -0.5430 -2.1741 0.2403 30083TIP3 H246824 10.529 8.330 8.344 -0.6990 0.7022 -0.3688 30084TIP3 OH246825 10.124 2.825 3.482 -0.5315 -0.5233 0.1317 30084TIP3 H146826 10.171 2.770 3.420 0.4483 0.4143 0.0132 30084TIP3 H246827 10.033 2.825 3.451 -0.0126 0.1132 -1.4301 30085TIP3 OH246828 0.234 4.197 1.850 -0.4659 0.0451 -0.0922 30085TIP3 H146829 0.274 4.254 1.784 -1.2961 1.2680 0.4178 30085TIP3 H246830 0.220 4.114 1.805 3.1263 -0.7003 -0.1562 30086TIP3 OH246831 9.425 6.918 2.213 -0.1782 0.0455 0.1003 30086TIP3 H146832 9.334 6.890 2.202 -0.6005 1.2168 0.5236 30086TIP3 H246833 9.431 7.000 2.166 0.2603 0.7288 1.2973 30087TIP3 OH246834 10.359 4.931 3.595 0.1963 0.4052 -0.6405 30087TIP3 H146835 10.296 4.909 3.526 0.2523 -1.1675 -0.2301 30087TIP3 H246836 10.437 4.879 3.573 -0.2926 -1.3076 1.3563 30088TIP3 OH246837 5.202 3.571 2.064 -0.2781 0.3085 0.0246 30088TIP3 H146838 5.225 3.641 2.002 2.6226 -1.4848 -1.1128 30088TIP3 H246839 5.121 3.602 2.105 -0.8013 2.9098 -2.5952 30089TIP3 OH246840 3.258 5.563 12.536 -0.3961 0.0311 -1.0145 30089TIP3 H146841 3.184 5.593 12.483 -0.6353 -2.0501 -1.9292 30089TIP3 H246842 3.334 5.573 12.479 -0.4327 -0.7468 -1.2101 30090TIP3 OH246843 3.273 5.864 12.756 -0.4224 -0.0274 0.0205 30090TIP3 H146844 3.246 5.952 12.732 -0.9409 -1.0767 -3.9187 30090TIP3 H246845 3.367 5.862 12.738 0.3942 0.5562 3.4642 30091TIP3 OH246846 8.006 10.767 0.201 0.1361 -0.1661 0.3171 30091TIP3 H146847 7.976 10.813 0.123 -0.6488 -0.2001 0.5865 30091TIP3 H246848 7.955 10.806 0.273 -0.6045 -1.4762 0.5438 30092TIP3 OH246849 0.606 2.721 9.946 0.2136 0.1363 0.0796 30092TIP3 H146850 0.656 2.795 9.981 -3.2212 2.1026 1.3449 30092TIP3 H246851 0.534 2.761 9.897 0.2914 -2.5111 -2.4825 30093TIP3 OH246852 9.017 9.553 2.442 -0.3163 0.0260 -0.3687 30093TIP3 H146853 9.022 9.630 2.386 -0.5647 0.0629 -0.3413 30093TIP3 H246854 8.955 9.577 2.510 0.6805 0.3170 0.4657 30094TIP3 OH246855 0.068 1.404 1.198 -0.4383 0.1910 -0.1684 30094TIP3 H146856 0.022 1.370 1.121 -0.2796 1.4326 -0.8227 30094TIP3 H246857 0.002 1.456 1.244 0.4158 2.5810 -1.4896 30095TIP3 OH246858 3.778 2.793 2.019 -0.2670 0.7565 0.0753 30095TIP3 H146859 3.687 2.764 2.019 0.1331 -0.7272 2.3888 30095TIP3 H246860 3.828 2.717 2.049 1.4907 2.1851 0.9582 30096TIP3 OH246861 4.028 0.743 0.061 -0.0413 -0.3728 -1.2683 30096TIP3 H146862 4.055 0.780 -0.023 1.6012 2.0364 0.1771 30096TIP3 H246863 4.110 0.719 0.104 -0.7233 -0.2765 0.1671 30097TIP3 OH246864 3.067 1.126 9.327 -0.0389 0.1472 1.2354 30097TIP3 H146865 3.000 1.173 9.376 -0.3735 1.8926 -0.7708 30097TIP3 H246866 3.146 1.180 9.336 -0.7739 2.0983 -2.2762 30098TIP3 OH246867 6.173 2.199 10.241 -0.4294 0.1031 0.4818 30098TIP3 H146868 6.101 2.228 10.297 -1.0408 0.0047 -0.2457 30098TIP3 H246869 6.174 2.262 10.169 -1.9425 -1.7324 -1.2575 30099TIP3 OH246870 1.114 1.574 10.225 0.1683 0.5119 0.3745 30099TIP3 H146871 1.065 1.642 10.271 -0.5409 0.1801 0.1239 30099TIP3 H246872 1.054 1.499 10.222 0.1025 0.5850 -1.2498 30100TIP3 OH246873 6.246 10.751 2.887 0.3451 -0.0695 -0.0424 30100TIP3 H146874 6.281 10.695 2.818 -0.6738 0.0388 -0.6573 30100TIP3 H246875 6.301 10.731 2.963 -0.4789 -2.5447 0.0098 30101TIP3 OH246876 4.081 11.112 1.943 -0.1158 -0.5186 -0.8922 30101TIP3 H146877 4.075 11.188 1.885 1.5938 -0.7867 -1.4776 30101TIP3 H246878 4.063 11.037 1.886 -0.9516 -0.6291 -0.4993 30102TIP3 OH246879 0.058 4.459 0.382 0.0265 0.4284 -0.0013 30102TIP3 H146880 -0.008 4.456 0.313 -1.5577 -1.1721 1.4843 30102TIP3 H246881 0.016 4.418 0.458 1.8011 1.7639 1.8370 30103TIP3 OH246882 10.858 3.153 1.978 0.4385 -0.5599 -0.2795 30103TIP3 H146883 10.874 3.110 1.894 1.2136 -2.4679 0.7861 30103TIP3 H246884 10.944 3.185 2.006 0.5597 -1.6704 0.6709 30104TIP3 OH246885 9.935 8.535 11.151 -0.1115 0.2709 -0.1157 30104TIP3 H146886 9.997 8.463 11.166 -0.3429 0.4518 2.0631 30104TIP3 H246887 9.975 8.610 11.196 -2.0324 0.2914 1.7426 30105TIP3 OH246888 5.010 5.072 8.885 0.5470 -0.1022 0.2657 30105TIP3 H146889 5.047 5.042 8.801 0.3156 1.1265 -0.3018 30105TIP3 H246890 4.987 5.164 8.869 -1.1670 -0.3486 1.1379 30106TIP3 OH246891 0.728 3.639 10.842 -0.1843 -0.1933 -0.2311 30106TIP3 H146892 0.749 3.594 10.924 -1.8534 -1.3809 -0.4076 30106TIP3 H246893 0.811 3.679 10.815 0.7861 -1.1200 1.2068 30107TIP3 OH246894 7.326 9.070 11.394 -0.1170 -0.0776 0.0180 30107TIP3 H146895 7.396 9.095 11.455 -0.5787 0.1697 0.4532 30107TIP3 H246896 7.329 8.975 11.391 -0.8878 -0.1736 1.4047 30108TIP3 OH246897 8.913 3.398 10.285 -0.1849 0.1475 -0.3687 30108TIP3 H146898 8.827 3.400 10.243 -0.2080 -0.6854 -0.3787 30108TIP3 H246899 8.975 3.388 10.213 -0.2533 -1.7692 -0.2190 30109TIP3 OH246900 3.547 8.904 9.375 -0.2730 0.3095 -0.7959 30109TIP3 H146901 3.484 8.904 9.302 1.1859 0.3424 -2.1059 30109TIP3 H246902 3.591 8.819 9.368 -0.6239 0.0018 0.5326 30110TIP3 OH246903 6.425 6.776 9.611 0.5100 -0.1791 0.0151 30110TIP3 H146904 6.374 6.844 9.655 0.3502 -1.5419 2.0741 30110TIP3 H246905 6.490 6.750 9.676 0.0283 -2.5532 -0.3757 30111TIP3 OH246906 2.296 5.416 8.197 -0.4416 -0.4825 -0.2377 30111TIP3 H146907 2.208 5.378 8.191 -0.3497 -0.6535 -0.4728 30111TIP3 H246908 2.320 5.436 8.107 -0.9390 1.1602 -0.0522 30112TIP3 OH246909 4.135 8.480 0.731 -0.5204 0.3840 0.1371 30112TIP3 H146910 4.191 8.556 0.742 0.5579 -0.6307 2.3626 30112TIP3 H246911 4.108 8.457 0.820 -0.2618 -2.2130 -0.3688 30113TIP3 OH246912 4.153 4.671 12.406 0.2580 -0.1360 -0.1437 30113TIP3 H146913 4.117 4.741 12.460 0.3783 0.2032 -0.4937 30113TIP3 H246914 4.248 4.673 12.423 0.4027 0.4959 -0.9489 30114TIP3 OH246915 9.597 10.027 10.015 -0.4291 -0.0301 -0.5159 30114TIP3 H146916 9.676 9.986 9.981 -1.1570 -1.3660 -0.6632 30114TIP3 H246917 9.527 9.966 9.991 -1.6520 1.6232 -1.3593 30115TIP3 OH246918 6.104 8.992 8.441 0.3294 -0.7340 -0.0539 30115TIP3 H146919 6.061 8.995 8.356 0.8066 0.2303 -0.2806 30115TIP3 H246920 6.159 8.914 8.437 -1.2490 -1.9040 0.1899 30116TIP3 OH246921 9.943 1.322 0.959 -0.3259 -0.0927 -0.7129 30116TIP3 H146922 9.870 1.262 0.946 1.1947 -2.3553 0.5026 30116TIP3 H246923 10.013 1.289 0.903 0.3501 0.9408 -0.5141 30117TIP3 OH246924 5.680 7.938 3.058 -0.3316 -0.0909 -0.0748 30117TIP3 H146925 5.735 7.942 3.137 -0.6971 0.7470 0.1520 30117TIP3 H246926 5.621 8.012 3.067 0.1878 0.5470 -1.5722 30118TIP3 OH246927 10.649 8.031 3.657 -0.1617 0.0707 -0.3461 30118TIP3 H146928 10.663 7.951 3.607 0.5739 0.6415 -1.0627 30118TIP3 H246929 10.616 8.000 3.742 -0.3651 -0.9562 -0.7851 30119TIP3 OH246930 0.532 1.724 12.374 0.1776 -0.0501 -0.3274 30119TIP3 H146931 0.477 1.757 12.445 0.3797 0.0577 -0.2194 30119TIP3 H246932 0.536 1.630 12.388 -0.2062 -0.0918 -0.4954 30120TIP3 OH246933 1.756 11.423 11.144 0.2548 0.4322 -0.7520 30120TIP3 H146934 1.696 11.479 11.194 0.2553 -0.2161 -0.0112 30120TIP3 H246935 1.790 11.360 11.208 1.3717 0.4886 -1.2674 30121TIP3 OH246936 1.688 2.928 1.430 -0.0519 0.1235 0.1162 30121TIP3 H146937 1.625 2.898 1.496 -0.3477 0.7609 0.1309 30121TIP3 H246938 1.742 2.852 1.413 -0.6086 -0.3386 0.3627 30122TIP3 OH246939 5.848 0.901 0.494 -0.0755 0.2421 -0.6894 30122TIP3 H146940 5.806 0.955 0.427 1.7353 0.1016 -2.0045 30122TIP3 H246941 5.844 0.812 0.459 0.2023 0.0558 -0.2566 30123TIP3 OH246942 9.577 0.220 8.874 -0.3876 0.2617 -0.2428 30123TIP3 H146943 9.517 0.197 8.803 0.1558 -0.6011 -0.4334 30123TIP3 H246944 9.545 0.173 8.950 -1.2319 1.5343 0.2254 30124TIP3 OH246945 5.689 0.665 7.946 0.1284 -0.9046 -0.1966 30124TIP3 H146946 5.681 0.751 7.906 -0.4585 -1.8772 -2.3474 30124TIP3 H246947 5.616 0.661 8.008 -0.8709 -0.4232 -1.2895 30125TIP3 OH246948 3.358 2.103 8.721 0.2830 -0.0622 0.1989 30125TIP3 H146949 3.270 2.137 8.707 -0.0877 -1.7383 -2.0243 30125TIP3 H246950 3.410 2.143 8.651 1.2682 0.6351 1.2799 30126TIP3 OH246951 2.981 0.128 3.721 -0.4595 -0.2270 -0.4897 30126TIP3 H146952 3.020 0.109 3.635 -2.1995 2.5048 -2.0490 30126TIP3 H246953 2.888 0.106 3.710 -0.5062 -0.9950 1.1498 30127TIP3 OH246954 9.697 10.384 -0.000 0.0236 0.1830 0.3389 30127TIP3 H146955 9.694 10.303 -0.051 1.0016 -1.3844 2.6477 30127TIP3 H246956 9.626 10.376 0.063 -0.0994 1.3138 0.3693 30128TIP3 OH246957 10.818 8.554 11.090 0.0684 0.2764 -0.1276 30128TIP3 H146958 10.862 8.500 11.025 -0.4011 -0.2194 -0.0404 30128TIP3 H246959 10.880 8.561 11.162 0.9033 1.4437 -0.9141 30129TIP3 OH246960 6.726 0.986 9.073 -0.4366 -0.2734 -0.1268 30129TIP3 H146961 6.694 1.051 9.135 2.9665 1.4363 0.0833 30129TIP3 H246962 6.693 1.014 8.988 -0.1387 0.9629 0.1530 30130TIP3 OH246963 9.475 5.297 1.808 -0.0405 0.4526 -0.3970 30130TIP3 H146964 9.474 5.363 1.877 -0.3528 1.9055 -1.7026 30130TIP3 H246965 9.385 5.295 1.776 0.4099 0.9950 -1.7794 30131TIP3 OH246966 0.535 9.750 10.907 -0.7727 -0.4215 -0.0547 30131TIP3 H146967 0.442 9.726 10.908 -1.4876 2.0040 -1.1580 30131TIP3 H246968 0.552 9.779 10.817 0.5245 1.0086 0.6004 30132TIP3 OH246969 2.610 0.915 8.479 -0.3029 0.4635 0.1215 30132TIP3 H146970 2.584 0.948 8.565 1.0232 1.6480 0.0996 30132TIP3 H246971 2.648 0.828 8.497 -1.7031 -0.0991 0.4755 30133TIP3 OH246972 6.423 2.780 0.502 -0.1419 0.1907 -0.8530 30133TIP3 H146973 6.431 2.839 0.427 -1.1660 -0.0985 -1.2008 30133TIP3 H246974 6.411 2.839 0.577 -3.4625 0.4741 -1.4666 30134TIP3 OH246975 5.659 1.551 8.984 -0.5199 0.2406 0.1011 30134TIP3 H146976 5.726 1.584 9.044 -3.1613 5.1032 0.8788 30134TIP3 H246977 5.596 1.507 9.040 -0.6943 0.6315 0.2147 30135TIP3 OH246978 3.594 8.913 0.756 0.8631 0.4848 -0.0273 30135TIP3 H146979 3.526 8.973 0.788 1.0560 0.5075 0.3396 30135TIP3 H246980 3.616 8.947 0.669 2.1536 1.9465 0.8300 30136TIP3 OH246981 4.447 7.242 12.204 0.4853 -0.1496 -0.1664 30136TIP3 H146982 4.394 7.223 12.127 -0.8617 1.1430 0.3910 30136TIP3 H246983 4.391 7.220 12.278 1.6347 -1.0572 0.4698 30137TIP3 OH246984 5.784 10.387 3.946 -0.4987 -0.1877 0.1570 30137TIP3 H146985 5.770 10.375 3.852 0.4294 0.4859 -0.0798 30137TIP3 H246986 5.784 10.298 3.982 1.4470 -0.6482 -0.8489 30138TIP3 OH246987 11.114 6.471 1.685 -0.1622 0.4409 -0.0347 30138TIP3 H146988 11.112 6.375 1.678 -0.1758 0.4267 0.1562 30138TIP3 H246989 11.198 6.496 1.646 0.8193 0.1901 1.8077 30139TIP3 OH246990 5.068 4.172 8.950 0.3347 0.1315 -0.7453 30139TIP3 H146991 4.991 4.196 8.898 1.0212 0.8308 -1.4586 30139TIP3 H246992 5.130 4.243 8.936 2.1314 -1.6266 -2.3021 30140TIP3 OH246993 2.153 0.120 10.088 -0.4157 -0.4406 0.0318 30140TIP3 H146994 2.107 0.058 10.032 -0.5465 0.0230 -0.3793 30140TIP3 H246995 2.117 0.205 10.064 0.9631 -0.0096 -0.6285 30141TIP3 OH246996 7.745 0.139 2.442 -0.5695 -0.2661 0.5123 30141TIP3 H146997 7.829 0.093 2.444 -0.0376 0.5361 -1.1684 30141TIP3 H246998 7.769 0.232 2.441 -1.3865 -0.0357 -1.4087 30142TIP3 OH246999 5.431 11.818 12.087 -0.1043 -0.2087 0.5522 30142TIP3 H147000 5.459 11.753 12.024 -1.8069 -1.3036 0.8334 30142TIP3 H247001 5.462 11.902 12.053 1.2902 -1.0634 -0.3235 30143TIP3 OH247002 11.678 0.732 12.170 0.0123 -0.1832 -0.3795 30143TIP3 H147003 11.762 0.765 12.201 0.4027 -1.7212 0.2874 30143TIP3 H247004 11.663 0.779 12.088 -0.1989 2.7100 1.1818 30144TIP3 OH247005 4.286 6.921 1.422 -0.2032 -0.3920 -0.1149 30144TIP3 H147006 4.250 6.999 1.381 -1.9335 -0.6739 0.7745 30144TIP3 H247007 4.320 6.951 1.506 0.9775 -0.2745 -0.6099 30145TIP3 OH247008 7.804 9.110 9.158 0.1340 -0.1153 0.2384 30145TIP3 H147009 7.826 9.023 9.123 2.4658 1.0432 -1.4051 30145TIP3 H247010 7.724 9.134 9.111 0.2007 -0.8383 -0.2668 30146TIP3 OH247011 9.144 2.744 1.055 -0.0769 0.1928 0.5868 30146TIP3 H147012 9.050 2.739 1.073 -0.2341 0.4877 -0.1192 30146TIP3 H247013 9.164 2.838 1.062 -0.3106 0.4419 -1.4862 30147TIP3 OH247014 11.649 7.665 11.365 -0.1187 0.2220 -0.2463 30147TIP3 H147015 11.686 7.689 11.450 -0.1641 2.4386 -0.8044 30147TIP3 H247016 11.726 7.639 11.313 0.2154 1.0635 -0.1998 30148TIP3 OH247017 4.911 9.246 9.882 -0.1223 0.2951 0.4874 30148TIP3 H147018 4.825 9.215 9.854 -0.7935 1.3555 1.2776 30148TIP3 H247019 4.954 9.275 9.802 -1.1943 1.3599 0.2721 30149TIP3 OH247020 7.663 6.801 9.106 0.5982 -0.0702 0.2915 30149TIP3 H147021 7.635 6.893 9.102 4.5889 1.4454 1.5266 30149TIP3 H247022 7.712 6.787 9.025 -0.8846 -1.5452 -0.3938 30150TIP3 OH247023 5.425 3.262 12.330 -0.3380 -0.5589 -0.4556 30150TIP3 H147024 5.371 3.296 12.402 1.2712 0.6604 0.2399 30150TIP3 H247025 5.429 3.334 12.268 0.9146 -0.4101 -0.2295 30151TIP3 OH247026 7.365 1.396 0.775 -0.2703 0.0854 0.8333 30151TIP3 H147027 7.427 1.399 0.848 0.7005 -0.4476 0.0595 30151TIP3 H247028 7.334 1.486 0.766 1.0777 0.5568 0.6749 30152TIP3 OH247029 3.663 3.286 2.118 -0.7081 0.3229 -0.5666 30152TIP3 H147030 3.727 3.222 2.148 -0.3384 -0.4596 -2.8278 30152TIP3 H247031 3.578 3.246 2.137 -0.4832 -0.3376 -0.9125 30153TIP3 OH247032 8.398 6.430 4.399 -0.8184 0.0544 0.5209 30153TIP3 H147033 8.415 6.410 4.307 -1.0895 1.0829 0.2262 30153TIP3 H247034 8.385 6.345 4.441 -0.7530 -0.4217 -0.4062 30154TIP3 OH247035 6.455 8.001 9.639 0.2338 0.8430 0.3473 30154TIP3 H147036 6.520 8.053 9.685 2.6927 -0.2196 -1.7032 30154TIP3 H247037 6.439 8.049 9.558 -1.6796 1.1114 0.8218 30155TIP3 OH247038 3.630 4.341 0.435 0.0404 -0.1930 0.5928 30155TIP3 H147039 3.605 4.390 0.357 -2.8392 -1.5245 0.5498 30155TIP3 H247040 3.691 4.398 0.481 -3.1210 3.5502 0.5984 30156TIP3 OH247041 7.093 8.307 4.411 0.0488 0.0383 0.0362 30156TIP3 H147042 7.095 8.247 4.486 -0.5735 0.8946 0.7653 30156TIP3 H247043 7.161 8.275 4.353 1.0077 -0.2709 1.2785 30157TIP3 OH247044 3.955 11.920 11.977 0.2867 -0.3593 0.9741 30157TIP3 H147045 3.878 11.889 11.930 1.6808 -0.4633 -1.4465 30157TIP3 H247046 4.002 11.840 12.000 1.0232 -0.2678 -0.1109 30158TIP3 OH247047 5.895 2.867 3.358 0.4854 -0.2733 -0.5381 30158TIP3 H147048 5.879 2.773 3.367 -0.9278 -0.0185 -0.1723 30158TIP3 H247049 5.810 2.908 3.372 0.8433 1.0122 -1.8294 30159TIP3 OH247050 7.846 9.903 1.588 -0.4925 0.3166 -0.1687 30159TIP3 H147051 7.858 9.843 1.662 -0.3594 -1.2058 -1.3704 30159TIP3 H247052 7.802 9.979 1.626 0.3100 -0.0513 1.6197 30160TIP3 OH247053 10.627 2.501 3.582 -0.1496 -0.0348 0.2280 30160TIP3 H147054 10.641 2.512 3.677 -0.3916 3.7814 -0.0170 30160TIP3 H247055 10.700 2.549 3.542 -0.9158 -0.2447 -1.4984 30161TIP3 OH247056 10.246 3.456 12.439 -0.1186 -0.4502 -0.0636 30161TIP3 H147057 10.252 3.474 12.532 1.9852 -1.2003 0.0081 30161TIP3 H247058 10.197 3.530 12.403 -0.3214 0.2274 1.5249 30162TIP3 OH247059 8.984 1.722 8.783 -0.0530 0.0483 -0.0691 30162TIP3 H147060 8.956 1.812 8.762 -1.2788 -0.4247 -0.5649 30162TIP3 H247061 9.035 1.731 8.863 1.5827 1.4503 -1.1742 30163TIP3 OH247062 5.128 10.149 0.112 -0.7917 0.5576 -0.8481 30163TIP3 H147063 5.040 10.113 0.122 -1.8727 1.9474 -4.2054 30163TIP3 H247064 5.137 10.211 0.185 -1.8249 -0.9239 0.5913 30164TIP3 OH247065 9.640 1.711 10.435 0.0260 0.2755 0.1093 30164TIP3 H147066 9.579 1.696 10.363 -0.0744 -0.0910 0.2687 30164TIP3 H247067 9.631 1.804 10.455 -1.8809 -0.1225 1.3695 30165TIP3 OH247068 0.797 4.855 11.561 0.1278 -0.0087 -0.2409 30165TIP3 H147069 0.883 4.852 11.602 0.3547 0.1005 -0.6997 30165TIP3 H247070 0.766 4.945 11.577 0.1918 0.0171 -0.2635 30166TIP3 OH247071 2.043 11.727 1.699 0.4308 0.5265 -0.5823 30166TIP3 H147072 2.035 11.703 1.791 -0.0263 1.5310 -0.3508 30166TIP3 H247073 1.954 11.746 1.670 0.4248 -0.8244 -1.5447 30167TIP3 OH247074 11.471 10.889 3.906 -0.3269 -0.5613 -0.0812 30167TIP3 H147075 11.410 10.842 3.850 0.4789 0.3781 -1.8174 30167TIP3 H247076 11.531 10.822 3.939 0.6964 -0.8382 -2.3656 30168TIP3 OH247077 5.517 8.632 0.953 -0.0361 -0.1421 0.1120 30168TIP3 H147078 5.550 8.684 1.026 -0.0189 0.0192 -0.0104 30168TIP3 H247079 5.452 8.689 0.911 -0.8880 -0.6666 0.6882 30169TIP3 OH247080 5.534 4.252 1.534 -0.4716 -0.3633 -0.6046 30169TIP3 H147081 5.529 4.173 1.587 0.5966 -0.3992 -0.5447 30169TIP3 H247082 5.546 4.323 1.597 -0.8611 -0.2141 -0.6954 30170TIP3 OH247083 2.667 8.916 8.838 0.1335 -0.1647 -0.2183 30170TIP3 H147084 2.754 8.948 8.863 -0.2553 -0.0781 1.0791 30170TIP3 H247085 2.607 8.964 8.894 -0.7637 -0.1869 -1.1480 30171TIP3 OH247086 0.491 0.587 2.189 0.2069 0.0807 0.0265 30171TIP3 H147087 0.450 0.524 2.129 0.9745 -0.0516 -0.3651 30171TIP3 H247088 0.531 0.532 2.257 -1.0055 0.2408 0.9154 30172TIP3 OH247089 8.905 8.150 3.060 -0.3422 -0.2647 0.4245 30172TIP3 H147090 8.854 8.162 2.980 -1.3252 -0.8867 0.9447 30172TIP3 H247091 8.983 8.205 3.047 0.2972 -1.5278 -1.6111 30173TIP3 OH247092 0.350 9.794 4.608 0.1410 0.0187 -0.3105 30173TIP3 H147093 0.289 9.788 4.534 0.0243 0.5807 -0.2636 30173TIP3 H247094 0.408 9.719 4.597 1.9887 1.6278 -2.6416 30174TIP3 OH247095 8.792 5.635 0.598 -0.5462 -0.1514 0.2108 30174TIP3 H147096 8.859 5.628 0.666 0.4365 -0.6172 -0.7687 30174TIP3 H247097 8.717 5.589 0.635 -0.4700 0.6991 1.4829 30175TIP3 OH247098 2.556 0.791 2.403 0.3900 0.0788 0.1191 30175TIP3 H147099 2.482 0.776 2.345 -0.9417 -1.5057 2.0828 30175TIP3 H247100 2.533 0.871 2.451 -0.9180 -1.2443 1.8379 30176TIP3 OH247101 2.183 8.531 11.657 -0.2706 0.1864 -0.1184 30176TIP3 H147102 2.119 8.571 11.715 0.0593 1.1789 -0.4247 30176TIP3 H247103 2.169 8.437 11.667 -1.0621 0.3728 0.6062 30177TIP3 OH247104 0.387 4.871 1.811 -0.2756 0.0918 -0.2820 30177TIP3 H147105 0.350 4.857 1.724 -2.7298 -0.8677 0.8007 30177TIP3 H247106 0.352 4.799 1.863 0.3430 1.1624 1.7297 30178TIP3 OH247107 1.399 0.540 3.845 0.0326 -0.0390 -0.4591 30178TIP3 H147108 1.405 0.598 3.921 0.7497 -0.7746 0.0553 30178TIP3 H247109 1.363 0.596 3.776 -2.0634 0.2846 0.7793 30179TIP3 OH247110 7.827 4.592 3.919 -0.6333 -0.0335 -0.1846 30179TIP3 H147111 7.771 4.603 3.995 -2.3198 0.4208 -1.4255 30179TIP3 H247112 7.867 4.505 3.930 1.0070 0.9480 2.3101 30180TIP3 OH247113 11.510 10.797 3.105 -0.2249 -0.3694 0.1729 30180TIP3 H147114 11.584 10.849 3.072 -0.4110 0.3123 0.7792 30180TIP3 H247115 11.543 10.708 3.110 -0.2559 -0.5488 -2.0171 30181TIP3 OH247116 10.980 0.611 9.362 -0.7131 -0.1735 0.1656 30181TIP3 H147117 11.023 0.651 9.438 0.5974 0.4078 -0.8478 30181TIP3 H247118 10.900 0.572 9.398 0.4177 -0.9214 2.0702 30182TIP3 OH247119 9.657 4.708 11.536 -0.3485 -0.3685 0.5343 30182TIP3 H147120 9.753 4.709 11.531 -0.3121 2.3983 0.1693 30182TIP3 H247121 9.630 4.657 11.460 0.8471 0.0270 -0.1906 30183TIP3 OH247122 1.980 8.651 9.455 -0.8137 -0.4164 0.3469 30183TIP3 H147123 2.069 8.647 9.422 -1.7304 1.9406 -2.8442 30183TIP3 H247124 1.987 8.696 9.539 0.8563 1.6116 -0.7898 30184TIP3 OH247125 10.616 1.721 10.323 -0.2712 0.4731 0.1753 30184TIP3 H147126 10.571 1.676 10.394 -3.0530 1.6389 -0.7134 30184TIP3 H247127 10.637 1.807 10.360 2.7389 -0.5163 1.0499 30185TIP3 OH247128 3.496 2.045 12.244 -0.4398 -0.5831 -0.6095 30185TIP3 H147129 3.436 2.041 12.318 0.5215 0.6052 0.2808 30185TIP3 H247130 3.517 1.954 12.224 0.7882 -0.9204 1.8783 30186TIP3 OH247131 10.679 0.904 4.229 0.2567 0.1663 0.8671 30186TIP3 H147132 10.759 0.851 4.224 1.2451 1.4789 2.0070 30186TIP3 H247133 10.608 0.841 4.239 0.7185 -1.2510 -3.0865 30187TIP3 OH247134 0.263 2.976 12.699 0.8402 -0.5967 -0.0103 30187TIP3 H147135 0.209 2.978 12.778 1.6721 -0.9904 0.5904 30187TIP3 H247136 0.207 2.936 12.632 0.3281 -0.8189 0.5421 30188TIP3 OH247137 6.359 3.160 3.939 -0.4482 -0.1241 -0.2176 30188TIP3 H147138 6.430 3.156 4.003 -2.4564 1.4930 2.3310 30188TIP3 H247139 6.358 3.251 3.909 -0.2472 -0.5968 -1.7403 30189TIP3 OH247140 8.089 4.990 0.487 -0.4955 -0.1576 -0.2263 30189TIP3 H147141 8.066 5.071 0.531 1.1422 0.5364 -0.5656 30189TIP3 H247142 8.041 4.993 0.404 -2.8599 -1.0428 1.0196 30190TIP3 OH247143 4.064 8.087 2.918 0.3689 0.0614 -0.4504 30190TIP3 H147144 4.038 8.016 2.977 -0.6779 -0.5590 -1.6020 30190TIP3 H247145 4.126 8.139 2.969 -0.9336 -0.1083 1.4201 30191TIP3 OH247146 8.177 3.381 12.828 0.2472 -0.7564 0.1313 30191TIP3 H147147 8.128 3.461 12.810 1.7657 1.0865 3.3675 30191TIP3 H247148 8.267 3.402 12.805 0.7318 -1.3898 1.3651 30192TIP3 OH247149 6.258 10.843 0.984 -0.5014 0.4671 -0.1793 30192TIP3 H147150 6.240 10.756 1.019 0.3653 0.5772 0.6020 30192TIP3 H247151 6.267 10.830 0.890 -0.0434 -0.3552 -0.0323 30193TIP3 OH247152 7.088 6.129 11.149 -0.1390 0.4928 -0.3591 30193TIP3 H147153 7.070 6.199 11.212 -2.1950 -0.5302 0.2837 30193TIP3 H247154 7.183 6.132 11.137 0.3667 0.8250 2.7161 30194TIP3 OH247155 1.396 7.177 1.535 -0.0320 -0.1120 0.5029 30194TIP3 H147156 1.454 7.216 1.470 -0.4168 0.1932 0.3395 30194TIP3 H247157 1.338 7.248 1.561 -1.2764 -0.7594 -0.4135 30195TIP3 OH247158 6.802 3.014 10.769 -0.2305 0.1392 0.2800 30195TIP3 H147159 6.731 2.957 10.740 -0.2850 -0.6736 1.8487 30195TIP3 H247160 6.796 3.092 10.714 -2.6338 0.2996 0.6641 30196TIP3 OH247161 10.547 9.554 9.718 0.0622 -0.1818 -0.3929 30196TIP3 H147162 10.534 9.459 9.714 -1.6931 0.0288 -0.5133 30196TIP3 H247163 10.614 9.566 9.785 -1.3349 -1.4165 1.3501 30197TIP3 OH247164 1.046 9.327 0.942 0.2044 -0.1385 -0.2076 30197TIP3 H147165 1.071 9.263 1.009 -2.6800 -0.5060 0.6864 30197TIP3 H247166 1.082 9.410 0.974 -0.9242 -0.3429 1.7900 30198TIP3 OH247167 3.111 2.725 12.265 -0.2278 0.0774 0.0032 30198TIP3 H147168 3.038 2.785 12.276 -0.2808 -0.2398 1.7528 30198TIP3 H247169 3.075 2.653 12.212 -0.7895 0.5475 -0.2649 30199TIP3 OH247170 10.214 7.626 9.459 0.4976 0.0610 0.3914 30199TIP3 H147171 10.297 7.671 9.476 0.6479 0.2365 -0.7464 30199TIP3 H247172 10.158 7.694 9.422 -0.4572 0.1572 1.9515 30200TIP3 OH247173 10.280 1.597 9.837 -0.2295 0.0993 -0.4135 30200TIP3 H147174 10.265 1.542 9.913 2.6209 1.4119 1.2659 30200TIP3 H247175 10.217 1.669 9.845 -0.7828 -0.4212 -0.0297 30201TIP3 OH247176 0.853 9.886 3.278 -0.1819 0.1377 -0.7462 30201TIP3 H147177 0.783 9.939 3.316 0.3084 0.8504 -0.8167 30201TIP3 H247178 0.900 9.947 3.221 0.6834 -0.2494 -0.4566 30202TIP3 OH247179 7.432 4.304 1.313 0.1148 0.6234 -0.2916 30202TIP3 H147180 7.511 4.290 1.365 0.0609 -1.2120 -0.6078 30202TIP3 H247181 7.360 4.278 1.371 -0.1539 1.0540 -0.4286 30203TIP3 OH247182 3.942 7.009 3.763 0.3970 -0.3273 0.1568 30203TIP3 H147183 3.984 6.925 3.782 -0.6176 -0.7546 0.6020 30203TIP3 H247184 3.954 7.060 3.843 0.2290 -0.3899 0.2235 30204TIP3 OH247185 1.989 11.116 3.565 0.5995 -0.2177 -0.5556 30204TIP3 H147186 1.948 11.030 3.560 0.3295 -0.1135 -0.2037 30204TIP3 H247187 2.057 11.106 3.631 -0.3879 0.2077 0.5689 30205TIP3 OH247188 7.826 3.840 0.994 -0.5503 0.1780 -0.7283 30205TIP3 H147189 7.823 3.816 0.902 -0.1136 0.2610 -0.7657 30205TIP3 H247190 7.908 3.803 1.026 -0.8097 -0.0452 -0.3199 30206TIP3 OH247191 2.191 8.882 0.950 -0.1534 0.2633 -0.6058 30206TIP3 H147192 2.104 8.842 0.947 0.9857 -2.4255 -0.2507 30206TIP3 H247193 2.237 8.835 1.018 2.0507 0.6310 -1.7482 30207TIP3 OH247194 1.650 6.166 10.594 0.2268 -0.2677 -0.3191 30207TIP3 H147195 1.581 6.232 10.597 0.5760 0.0812 1.7497 30207TIP3 H247196 1.615 6.097 10.538 -1.3802 0.3436 -0.1206 30208TIP3 OH247197 7.978 5.361 4.795 -0.4521 -0.2403 -0.7093 30208TIP3 H147198 8.018 5.418 4.861 -0.4561 0.7334 -1.5297 30208TIP3 H247199 7.900 5.408 4.767 -1.4136 -1.4609 -0.1777 30209TIP3 OH247200 2.152 11.838 3.271 0.7079 0.1887 0.6453 30209TIP3 H147201 2.243 11.853 3.296 0.5656 -2.0506 2.8786 30209TIP3 H247202 2.120 11.925 3.247 3.5217 0.9655 -0.7196 30210TIP3 OH247203 1.041 0.114 0.422 -0.2380 -0.2212 -0.3111 30210TIP3 H147204 1.022 0.208 0.420 -0.0751 -0.1804 0.0335 30210TIP3 H247205 1.134 0.107 0.401 -0.2869 -0.3189 -0.5021 30211TIP3 OH247206 1.003 4.413 11.837 0.1740 -0.0665 0.3438 30211TIP3 H147207 1.041 4.332 11.872 -1.6464 -0.4132 1.6888 30211TIP3 H247208 0.970 4.459 11.915 -2.7646 -0.1718 -0.7336 30212TIP3 OH247209 0.194 8.565 10.203 -0.0210 -0.6803 0.2210 30212TIP3 H147210 0.193 8.587 10.296 2.5192 -1.2207 0.4541 30212TIP3 H247211 0.196 8.470 10.201 3.0118 -0.7046 -0.1745 30213TIP3 OH247212 11.414 10.850 11.272 0.6301 -0.2199 0.3219 30213TIP3 H147213 11.337 10.902 11.248 0.8933 1.1762 2.2454 30213TIP3 H247214 11.377 10.771 11.312 0.1972 0.0304 0.4299 30214TIP3 OH247215 4.111 7.122 3.969 -0.0273 0.0107 0.1590 30214TIP3 H147216 4.055 7.112 4.046 -0.0390 0.3477 0.1962 30214TIP3 H247217 4.157 7.205 3.983 1.0426 -0.6305 0.4816 30215TIP3 OH247218 11.029 0.383 12.624 0.0720 -0.2190 -0.3528 30215TIP3 H147219 11.096 0.398 12.557 -1.0993 -2.3008 -2.1216 30215TIP3 H247220 10.954 0.434 12.594 -0.4365 -1.1160 -0.6633 30216TIP3 OH247221 7.898 9.777 11.127 -0.0784 0.4967 -0.0572 30216TIP3 H147222 7.921 9.844 11.062 -0.2864 1.8743 1.2443 30216TIP3 H247223 7.971 9.716 11.125 0.4742 1.1601 -0.7579 30217TIP3 OH247224 2.652 10.905 0.769 -0.0853 0.0095 0.3229 30217TIP3 H147225 2.560 10.885 0.787 -0.6377 -0.8666 -2.8615 30217TIP3 H247226 2.695 10.896 0.854 -3.0931 1.8620 2.2316 30218TIP3 OH247227 0.899 8.204 1.914 -0.6430 0.4800 0.0152 30218TIP3 H147228 0.866 8.159 1.991 0.6612 -2.7402 -1.1407 30218TIP3 H247229 0.875 8.296 1.928 -1.0351 -0.0457 3.8765 30219TIP3 OH247230 5.126 9.590 0.925 0.8907 0.1525 0.1829 30219TIP3 H147231 5.222 9.590 0.933 0.7936 0.6677 1.8478 30219TIP3 H247232 5.107 9.668 0.873 1.3799 -0.1332 -0.4433 30220TIP3 OH247233 4.886 0.042 2.179 0.0631 -0.4827 0.0958 30220TIP3 H147234 4.929 0.018 2.261 -0.1600 0.6853 0.5812 30220TIP3 H247235 4.945 0.106 2.139 0.0978 -0.9364 -0.5877 30221TIP3 OH247236 7.634 1.781 3.907 0.1243 0.5833 -0.3695 30221TIP3 H147237 7.658 1.872 3.890 -0.2707 0.4893 -1.5327 30221TIP3 H247238 7.552 1.786 3.956 2.0860 0.8987 3.2086 30222TIP3 OH247239 3.660 3.632 4.111 0.1706 -0.0133 -0.7701 30222TIP3 H147240 3.670 3.552 4.162 -0.6973 -0.2888 -1.0161 30222TIP3 H247241 3.641 3.700 4.176 2.8858 0.4284 -0.3407 30223TIP3 OH247242 1.139 8.305 1.608 0.3040 0.2504 -0.3659 30223TIP3 H147243 1.123 8.399 1.622 2.5931 0.5544 0.6346 30223TIP3 H247244 1.144 8.268 1.697 -1.8568 -1.1233 -0.7467 30224TIP3 OH247245 0.964 1.104 9.299 0.2579 0.3977 0.0534 30224TIP3 H147246 0.913 1.184 9.291 -0.1133 0.3512 1.7146 30224TIP3 H247247 0.937 1.066 9.382 1.9156 -0.4069 0.2662 30225TIP3 OH247248 3.659 9.928 12.646 -0.3977 0.3386 0.3788 30225TIP3 H147249 3.677 9.870 12.572 2.5955 1.1386 0.3504 30225TIP3 H247250 3.576 9.898 12.681 0.4934 -3.3027 -0.2562 30226TIP3 OH247251 9.953 5.568 10.444 0.2332 0.2227 -0.0191 30226TIP3 H147252 9.891 5.529 10.505 -0.7381 0.5866 -0.7454 30226TIP3 H247253 9.899 5.601 10.372 1.3477 -0.3571 -1.1799 30227TIP3 OH247254 3.192 3.073 4.856 0.0554 0.5574 0.0343 30227TIP3 H147255 3.201 3.095 4.763 1.4390 1.9545 0.4463 30227TIP3 H247256 3.221 3.152 4.902 0.0083 -0.3251 1.6564 30228TIP3 OH247257 8.734 5.835 12.231 0.3369 -0.1806 0.1257 30228TIP3 H147258 8.796 5.866 12.164 -0.7623 -1.3646 -1.5397 30228TIP3 H247259 8.679 5.911 12.250 0.0755 -0.0389 -1.0571 30229TIP3 OH247260 2.506 10.595 0.715 -0.0037 -0.3069 0.0141 30229TIP3 H147261 2.593 10.613 0.679 0.1649 0.0320 0.5687 30229TIP3 H247262 2.514 10.614 0.809 0.0047 -2.7211 0.5683 30230TIP3 OH247263 10.253 5.341 3.406 -0.3703 -0.0687 0.4398 30230TIP3 H147264 10.193 5.293 3.348 -1.3317 -0.9112 2.0589 30230TIP3 H247265 10.290 5.273 3.463 0.5068 0.7509 0.8727 30231TIP3 OH247266 0.378 4.714 3.751 0.0865 -0.0279 0.0864 30231TIP3 H147267 0.438 4.650 3.713 -0.8655 -0.8402 -0.1092 30231TIP3 H247268 0.426 4.752 3.824 0.8131 -0.6993 -0.0313 30232TIP3 OH247269 1.509 1.642 0.674 0.1672 1.0396 0.5101 30232TIP3 H147270 1.458 1.563 0.692 1.0337 0.0626 -1.0690 30232TIP3 H247271 1.451 1.697 0.621 0.2910 0.4635 -0.2515 30233TIP3 OH247272 2.651 6.433 1.608 0.0281 0.0053 0.3208 30233TIP3 H147273 2.682 6.503 1.550 -2.4705 -0.5292 -1.8594 30233TIP3 H247274 2.708 6.358 1.587 2.0289 0.9917 1.9088 30234TIP3 OH247275 7.582 8.359 1.312 0.3102 -0.1882 -0.7182 30234TIP3 H147276 7.597 8.393 1.400 -0.8386 2.2207 -1.3560 30234TIP3 H247277 7.664 8.375 1.265 -0.4866 2.9895 -1.2940 30235TIP3 OH247278 8.562 2.837 12.940 -0.4473 -0.4869 -0.4751 30235TIP3 H147279 8.517 2.876 12.865 -1.3739 -1.4180 -0.4233 30235TIP3 H247280 8.631 2.900 12.962 -2.0894 1.3119 -0.1725 30236TIP3 OH247281 2.522 6.943 10.760 -0.5198 0.6093 -0.8031 30236TIP3 H147282 2.555 6.864 10.802 -0.9749 0.3176 -0.9958 30236TIP3 H247283 2.427 6.932 10.757 -0.6845 1.5651 -0.0097 30237TIP3 OH247284 5.956 0.238 11.077 -0.5269 -0.8324 -0.3658 30237TIP3 H147285 5.970 0.144 11.069 0.1514 -0.6529 -1.5210 30237TIP3 H247286 5.871 0.253 11.036 -0.5645 -0.9306 -0.3218 30238TIP3 OH247287 1.682 0.756 2.124 -0.3365 -0.6089 -0.1603 30238TIP3 H147288 1.674 0.814 2.200 0.4256 0.8318 -1.1572 30238TIP3 H247289 1.597 0.762 2.080 -0.3191 -0.4113 -0.1648 30239TIP3 OH247290 1.939 5.376 3.018 0.2301 0.5806 -0.4160 30239TIP3 H147291 2.001 5.320 3.065 -0.9381 -1.1719 -0.8957 30239TIP3 H247292 1.939 5.458 3.068 -0.9534 -1.1798 2.7357 30240TIP3 OH247293 1.170 10.457 11.155 0.4086 0.0752 -0.1655 30240TIP3 H147294 1.183 10.424 11.066 -1.0810 0.6411 -0.6254 30240TIP3 H247295 1.172 10.379 11.210 0.2661 -0.4089 -0.8323 30241TIP3 OH247296 0.371 6.503 12.264 -0.3340 -0.0608 -0.2727 30241TIP3 H147297 0.301 6.442 12.287 -0.3966 0.1418 0.0859 30241TIP3 H247298 0.446 6.474 12.317 -0.0940 -0.3856 -0.7872 30242TIP3 OH247299 7.695 6.189 1.442 -0.1725 0.0154 -0.2211 30242TIP3 H147300 7.790 6.186 1.453 0.0840 0.0998 -2.0144 30242TIP3 H247301 7.680 6.156 1.353 -1.6956 1.2634 -0.4830 30243TIP3 OH247302 7.446 5.524 2.455 -0.4658 -0.4931 -0.2951 30243TIP3 H147303 7.501 5.514 2.378 -0.2880 1.7729 -0.5169 30243TIP3 H247304 7.366 5.566 2.423 -0.0252 1.3148 0.8475 30244TIP3 OH247305 8.342 7.704 12.541 -0.4570 0.3440 0.3984 30244TIP3 H147306 8.287 7.770 12.498 -1.1948 -0.6972 -0.2907 30244TIP3 H247307 8.296 7.621 12.526 0.6072 -0.3674 0.9938 30245TIP3 OH247308 6.646 6.571 0.238 -0.2668 0.8052 0.4365 30245TIP3 H147309 6.678 6.505 0.300 -1.2077 -2.4641 -2.2386 30245TIP3 H247310 6.724 6.599 0.190 -0.1905 -0.4806 -0.2218 30246TIP3 OH247311 2.703 9.094 0.525 -0.3667 0.5153 -0.4874 30246TIP3 H147312 2.720 9.044 0.445 -0.7983 0.6032 -0.6335 30246TIP3 H247313 2.750 9.046 0.594 -0.0430 0.4099 -0.7809 30247TIP3 OH247314 4.943 5.061 10.071 0.2148 0.5291 0.0218 30247TIP3 H147315 4.959 5.110 10.152 1.2101 -1.2601 0.9593 30247TIP3 H247316 5.027 5.018 10.052 0.2752 1.5768 -2.4710 30248TIP3 OH247317 4.016 3.629 3.128 0.6919 0.4631 0.0574 30248TIP3 H147318 4.037 3.536 3.124 -2.0448 -0.1970 -0.6868 30248TIP3 H247319 3.970 3.640 3.211 -0.8499 0.6939 -0.8054 30249TIP3 OH247320 6.177 7.804 9.105 -0.3598 -0.2998 -0.7859 30249TIP3 H147321 6.192 7.896 9.125 0.4504 -0.5019 -0.4280 30249TIP3 H247322 6.249 7.758 9.148 -1.2526 -1.1868 -0.1742 30250TIP3 OH247323 0.918 1.641 9.847 0.1099 -0.1529 -0.5539 30250TIP3 H147324 0.885 1.618 9.933 0.2139 0.3713 -0.3698 30250TIP3 H247325 0.860 1.596 9.786 -0.3121 -0.0638 -0.2201 30251TIP3 OH247326 11.034 11.428 12.285 -0.7175 -0.1116 -0.0477 30251TIP3 H147327 10.990 11.513 12.294 -0.6316 -0.1407 0.7862 30251TIP3 H247328 11.089 11.437 12.208 -0.6869 0.6027 0.0480 30252TIP3 OH247329 3.133 4.868 0.056 -0.5825 -0.2601 -0.2933 30252TIP3 H147330 3.143 4.929 0.129 -0.3670 -0.8368 0.1657 30252TIP3 H247331 3.163 4.917 -0.021 0.2348 -0.0175 0.1747 30253TIP3 OH247332 4.940 3.454 2.833 0.3168 -0.0549 -0.0606 30253TIP3 H147333 4.890 3.535 2.831 0.1846 -0.1494 -1.2480 30253TIP3 H247334 4.874 3.385 2.824 0.4522 -0.3008 0.7050 30254TIP3 OH247335 9.168 6.610 3.340 -1.0272 -0.2832 -0.3238 30254TIP3 H147336 9.119 6.636 3.419 0.7066 1.6730 0.2145 30254TIP3 H247337 9.177 6.691 3.290 0.7913 -0.7803 -0.8683 30255TIP3 OH247338 9.797 2.058 4.767 -0.7528 -0.4267 -0.2749 30255TIP3 H147339 9.782 2.000 4.842 -0.3725 -0.5172 -0.2639 30255TIP3 H247340 9.812 2.144 4.806 0.3459 -0.6477 -0.1850 30256TIP3 OH247341 2.072 9.241 11.925 0.0425 -0.1320 0.1350 30256TIP3 H147342 1.987 9.240 11.968 0.9193 -1.3589 1.9818 30256TIP3 H247343 2.108 9.154 11.941 1.0306 -0.1590 -1.9534 30257TIP3 OH247344 5.253 8.032 9.551 -0.3737 0.1553 0.8330 30257TIP3 H147345 5.206 8.018 9.633 0.3819 -0.1175 1.2205 30257TIP3 H247346 5.199 8.097 9.505 0.2137 1.8538 2.3978 30258TIP3 OH247347 7.459 1.425 11.518 0.0985 0.1253 0.1679 30258TIP3 H147348 7.539 1.390 11.556 -0.8028 -0.7746 1.3476 30258TIP3 H247349 7.481 1.514 11.491 1.1517 0.3363 1.6103 30259TIP3 OH247350 0.375 5.281 12.038 0.1362 0.3150 -0.3154 30259TIP3 H147351 0.330 5.318 11.962 -0.4235 0.2366 -0.0232 30259TIP3 H247352 0.400 5.193 12.010 -0.7944 -0.0183 -0.1355 30260TIP3 OH247353 4.185 3.523 2.223 1.2203 -0.2751 -0.0966 30260TIP3 H147354 4.194 3.532 2.128 -0.0915 -1.6028 -0.3884 30260TIP3 H247355 4.215 3.606 2.258 -1.8942 1.8216 -1.9015 30261TIP3 OH247356 9.143 8.104 0.478 -0.0292 0.5226 -1.0366 30261TIP3 H147357 9.077 8.131 0.541 0.7191 -0.7130 0.3409 30261TIP3 H247358 9.225 8.102 0.528 0.5308 -0.8202 -1.9391 30262TIP3 OH247359 7.363 9.790 2.968 -0.0392 -0.5832 -0.0175 30262TIP3 H147360 7.412 9.797 2.886 0.9952 -2.3801 0.3980 30262TIP3 H247361 7.384 9.870 3.016 0.9494 -0.4406 -0.6608 30263TIP3 OH247362 9.490 5.604 8.361 0.5405 0.1142 0.3679 30263TIP3 H147363 9.503 5.699 8.355 0.5428 0.1850 1.3233 30263TIP3 H247364 9.411 5.588 8.309 0.2320 0.7170 0.6351 30264TIP3 OH247365 11.794 4.682 10.702 0.4003 -0.3375 -0.0084 30264TIP3 H147366 11.868 4.621 10.710 -0.8955 -1.9997 -0.0842 30264TIP3 H247367 11.827 4.764 10.738 2.4251 -0.8875 -0.4779 30265TIP3 OH247368 5.303 3.521 4.377 0.1616 0.0739 0.2490 30265TIP3 H147369 5.262 3.498 4.460 -0.5957 1.6609 0.3622 30265TIP3 H247370 5.347 3.605 4.395 0.9681 -0.1374 -0.6581 30266TIP3 OH247371 11.621 4.580 0.115 0.3203 -0.0469 -0.1264 30266TIP3 H147372 11.661 4.493 0.112 0.3591 -0.0182 -2.5667 30266TIP3 H247373 11.694 4.640 0.101 -0.0442 0.2058 -1.0123 30267TIP3 OH247374 7.908 2.999 11.151 0.1434 -0.7533 -0.2730 30267TIP3 H147375 7.892 3.024 11.060 0.3165 -3.5288 -1.1748 30267TIP3 H247376 7.821 2.983 11.187 0.1159 -0.5068 -0.2302 30268TIP3 OH247377 11.505 6.997 3.585 0.3888 0.0092 0.3662 30268TIP3 H147378 11.453 6.959 3.655 0.5551 1.2012 1.1617 30268TIP3 H247379 11.591 7.013 3.624 0.3436 1.1133 0.0489 30269TIP3 OH247380 7.158 7.082 1.329 0.9860 -0.4800 0.2618 30269TIP3 H147381 7.235 7.136 1.346 0.1106 0.8592 0.1679 30269TIP3 H247382 7.108 7.084 1.410 1.3908 -1.9590 0.5686 30270TIP3 OH247383 5.160 7.482 0.885 -0.2984 0.0744 0.2430 30270TIP3 H147384 5.091 7.468 0.819 -0.3703 -0.4788 0.4292 30270TIP3 H247385 5.238 7.499 0.833 -0.1051 -1.5218 -0.0293 30271TIP3 OH247386 0.657 1.724 0.859 -0.8025 -0.1463 0.2348 30271TIP3 H147387 0.592 1.710 0.791 -0.2931 -0.3578 -0.2222 30271TIP3 H247388 0.722 1.782 0.819 -1.4421 1.2722 1.1730 30272TIP3 OH247389 8.815 6.928 4.338 0.5728 0.0995 -0.8194 30272TIP3 H147390 8.773 6.936 4.423 1.7556 -1.0390 -0.0877 30272TIP3 H247391 8.776 6.850 4.299 0.7146 0.0727 -0.9085 30273TIP3 OH247392 5.043 11.818 4.580 -0.0260 0.0644 -0.2086 30273TIP3 H147393 5.106 11.844 4.647 -0.3093 1.6235 -0.5035 30273TIP3 H247394 5.040 11.722 4.586 1.6775 0.0130 0.4133 30274TIP3 OH247395 9.719 4.578 4.517 0.1514 -0.3493 -0.0160 30274TIP3 H147396 9.679 4.570 4.604 0.2836 1.4216 0.2636 30274TIP3 H247397 9.804 4.533 4.526 0.7619 0.9582 1.2357 30275TIP3 OH247398 8.698 3.098 10.330 0.3526 -0.0285 -0.0112 30275TIP3 H147399 8.641 3.140 10.394 1.2968 -0.2983 1.0424 30275TIP3 H247400 8.764 3.053 10.383 1.3592 0.0215 -1.1902 30276TIP3 OH247401 1.984 5.615 8.494 -0.0546 -0.5138 -0.2154 30276TIP3 H147402 1.902 5.662 8.510 -0.5272 -0.9593 -1.2139 30276TIP3 H247403 2.047 5.656 8.552 -0.5682 1.0309 -0.6920 30277TIP3 OH247404 2.464 8.618 10.898 0.0645 0.5136 -0.8407 30277TIP3 H147405 2.372 8.595 10.889 0.3530 -0.3641 -1.7502 30277TIP3 H247406 2.488 8.588 10.985 -0.5585 0.9564 -0.5088 30278TIP3 OH247407 3.118 0.892 11.957 0.0581 -0.4280 0.3311 30278TIP3 H147408 3.201 0.907 11.911 1.0593 -1.2234 1.8110 30278TIP3 H247409 3.099 0.800 11.941 0.6686 -0.8455 1.8456 30279TIP3 OH247410 8.462 5.167 10.798 0.6242 0.5722 -0.2215 30279TIP3 H147411 8.482 5.257 10.775 2.1017 0.3000 -0.0773 30279TIP3 H247412 8.510 5.114 10.734 -1.9008 -0.1589 -1.6766 30280TIP3 OH247413 7.681 5.070 1.153 0.6040 0.1353 0.3692 30280TIP3 H147414 7.660 5.160 1.128 1.3698 0.0430 -0.6764 30280TIP3 H247415 7.669 5.067 1.248 1.4225 1.5886 0.5432 30281TIP3 OH247416 9.261 0.967 11.534 -0.0892 0.1094 0.2598 30281TIP3 H147417 9.167 0.980 11.523 -0.2097 -0.5057 0.5130 30281TIP3 H247418 9.293 1.052 11.566 -0.4491 0.5129 -0.4265 30282TIP3 OH247419 4.203 2.433 0.299 -0.0193 0.4368 -0.1247 30282TIP3 H147420 4.261 2.358 0.308 0.0794 0.4282 -0.7827 30282TIP3 H247421 4.186 2.439 0.205 0.6137 1.7027 -0.1938 30283TIP3 OH247422 7.945 8.093 0.095 -0.2174 0.2434 0.2642 30283TIP3 H147423 8.020 8.057 0.048 -0.1574 0.6314 0.0564 30283TIP3 H247424 7.963 8.076 0.187 -0.9186 -1.6348 0.0870 30284TIP3 OH247425 9.387 7.087 9.255 -0.0935 0.4206 0.0691 30284TIP3 H147426 9.427 7.170 9.280 1.0554 -0.1454 0.1584 30284TIP3 H247427 9.460 7.033 9.226 -1.1284 0.3756 -2.7327 30285TIP3 OH247428 1.162 0.186 9.801 0.1900 -0.0869 0.3138 30285TIP3 H147429 1.225 0.114 9.796 -1.2440 -1.3093 -1.1118 30285TIP3 H247430 1.095 0.164 9.736 -1.8249 1.0582 1.9038 30286TIP3 OH247431 4.258 4.675 2.351 -0.7908 0.5116 -0.6826 30286TIP3 H147432 4.262 4.669 2.447 -0.6461 -0.2101 -0.7246 30286TIP3 H247433 4.222 4.591 2.324 0.9993 -0.0810 -1.3623 30287TIP3 OH247434 11.416 6.403 3.220 0.5028 -0.7230 -0.5130 30287TIP3 H147435 11.443 6.327 3.270 1.7048 -0.3656 -0.5885 30287TIP3 H247436 11.430 6.378 3.129 0.9509 -0.3915 -0.5350 30288TIP3 OH247437 6.564 6.797 4.001 0.0975 1.2134 -0.2409 30288TIP3 H147438 6.553 6.886 3.968 1.5592 1.4310 -0.1714 30288TIP3 H247439 6.642 6.800 4.055 0.8327 -0.3502 -1.1287 30289TIP3 OH247440 2.874 7.578 9.972 0.8067 0.5619 0.0519 30289TIP3 H147441 2.918 7.654 9.935 -0.4583 1.3072 0.0314 30289TIP3 H247442 2.818 7.545 9.902 -1.7939 2.1370 1.2557 30290TIP3 OH247443 4.263 7.607 4.394 0.0211 0.4846 0.3758 30290TIP3 H147444 4.354 7.580 4.411 -0.4513 -0.9516 0.7901 30290TIP3 H247445 4.226 7.534 4.345 -0.9879 0.9525 0.4288 30291TIP3 OH247446 1.705 8.382 0.945 -0.4540 -0.2847 0.4029 30291TIP3 H147447 1.645 8.451 0.975 -0.5255 -0.7786 1.4530 30291TIP3 H247448 1.788 8.427 0.931 -0.8545 0.2631 -0.2833 30292TIP3 OH247449 6.094 1.677 1.058 0.0803 -0.6581 0.1038 30292TIP3 H147450 6.130 1.600 1.102 -1.1179 -0.7311 1.0192 30292TIP3 H247451 6.051 1.643 0.980 -0.5969 -0.9458 0.5977 30293TIP3 OH247452 0.033 8.129 9.002 0.2157 -0.0202 0.1827 30293TIP3 H147453 0.081 8.047 9.011 0.9325 0.1445 -1.7829 30293TIP3 H247454 -0.041 8.121 9.063 1.3984 -1.2533 1.5039 30294TIP3 OH247455 10.163 8.452 10.701 0.1501 -0.3844 -0.0573 30294TIP3 H147456 10.095 8.484 10.760 1.5969 1.3686 0.7454 30294TIP3 H247457 10.209 8.384 10.750 -1.3134 -1.9926 -0.8153 30295TIP3 OH247458 0.116 3.937 0.638 -0.2199 1.3422 -0.0341 30295TIP3 H147459 0.142 3.908 0.725 -0.6003 0.8594 -0.0826 30295TIP3 H247460 0.067 4.018 0.654 -0.6528 1.0317 0.2390 30296TIP3 OH247461 10.965 11.780 3.493 0.2865 -0.5798 0.2146 30296TIP3 H147462 10.982 11.860 3.443 -0.7398 -1.3516 -1.4968 30296TIP3 H247463 10.882 11.797 3.538 -1.2710 -1.4153 -2.0899 30297TIP3 OH247464 6.630 1.685 12.424 0.1453 -0.2001 -0.0426 30297TIP3 H147465 6.570 1.616 12.395 0.1956 0.0298 -0.6906 30297TIP3 H247466 6.711 1.668 12.376 1.0604 -1.2621 1.7247 30298TIP3 OH247467 0.341 9.613 2.096 0.6715 0.1502 -0.0858 30298TIP3 H147468 0.371 9.629 2.007 0.1964 -1.0522 -0.4802 30298TIP3 H247469 0.246 9.628 2.092 0.2916 -2.0064 -0.3364 30299TIP3 OH247470 2.519 11.084 3.230 -0.1137 -0.4260 0.0401 30299TIP3 H147471 2.479 11.171 3.222 0.8906 0.1867 1.2597 30299TIP3 H247472 2.594 11.086 3.171 -1.0098 -1.0547 -1.1451 30300TIP3 OH247473 9.681 8.897 4.018 0.0323 -0.3744 0.0548 30300TIP3 H147474 9.665 8.966 4.082 1.2739 1.1311 -1.1752 30300TIP3 H247475 9.773 8.908 3.993 -0.5662 -0.4740 -2.4394 30301TIP3 OH247476 4.856 8.205 1.263 -0.0865 -0.2904 0.0469 30301TIP3 H147477 4.830 8.240 1.349 1.6552 3.2700 -0.6915 30301TIP3 H247478 4.949 8.226 1.256 -0.0354 -1.0901 -2.4600 30302TIP3 OH247479 2.566 0.751 12.659 -0.0318 -0.2445 0.4962 30302TIP3 H147480 2.615 0.778 12.737 -0.5988 1.3696 0.3375 30302TIP3 H247481 2.477 0.784 12.674 0.0070 0.6935 -1.1162 30303TIP3 OH247482 5.353 7.661 1.798 -0.1472 0.3209 -0.0003 30303TIP3 H147483 5.305 7.594 1.847 1.6157 -0.8887 0.1743 30303TIP3 H247484 5.346 7.633 1.707 0.5195 -0.0873 0.0646 30304TIP3 OH247485 -0.007 1.113 0.534 -0.7330 -0.0006 0.1159 30304TIP3 H147486 0.038 1.055 0.473 -1.1289 0.2457 -0.4136 30304TIP3 H247487 0.002 1.201 0.496 -0.0238 0.3174 0.9792 30305TIP3 OH247488 7.502 9.126 2.158 -0.1862 -0.3943 -0.0082 30305TIP3 H147489 7.492 9.037 2.193 -0.3336 -1.1448 -1.8454 30305TIP3 H247490 7.413 9.157 2.144 -0.1260 -0.3300 -0.2526 30306TIP3 OH247491 5.056 10.274 3.134 0.3677 0.4606 0.1314 30306TIP3 H147492 5.020 10.329 3.203 -0.1827 1.0089 -0.5773 30306TIP3 H247493 5.102 10.336 3.076 -0.6031 0.2431 -0.8926 30307TIP3 OH247494 9.914 11.536 9.721 0.1354 -0.4316 -0.1152 30307TIP3 H147495 9.944 11.561 9.808 -2.3089 -0.6444 0.8580 30307TIP3 H247496 9.990 11.495 9.680 1.4036 -0.1181 1.8234 30308TIP3 OH247497 0.895 3.199 1.656 -0.2084 0.0764 -0.0353 30308TIP3 H147498 0.921 3.291 1.657 0.1016 -0.0116 0.0579 30308TIP3 H247499 0.969 3.154 1.616 0.9409 -0.5203 2.6050 30309TIP3 OH247500 3.376 6.637 3.948 0.8936 -0.6958 -0.1865 30309TIP3 H147501 3.389 6.563 3.888 0.6334 -0.0881 -1.0122 30309TIP3 H247502 3.326 6.601 4.021 -0.3253 -1.0709 -1.1730 30310TIP3 OH247503 11.356 6.565 11.583 -0.4112 0.4999 0.2395 30310TIP3 H147504 11.285 6.500 11.584 1.5295 -1.7947 -0.8968 30310TIP3 H247505 11.426 6.525 11.635 -0.8466 4.0842 4.1861 30311TIP3 OH247506 2.032 3.322 8.891 0.1771 0.7666 -0.3645 30311TIP3 H147507 2.071 3.301 8.975 -0.3199 2.8407 0.4455 30311TIP3 H247508 2.105 3.321 8.829 1.0884 1.9301 0.6294 30312TIP3 OH247509 11.581 7.282 0.852 -0.0261 -0.0129 0.1340 30312TIP3 H147510 11.488 7.283 0.877 -0.1231 -1.4434 -0.1011 30312TIP3 H247511 11.580 7.299 0.757 -0.1105 -0.7057 0.0045 30313TIP3 OH247512 5.249 11.689 0.029 0.0656 -0.4038 -0.3376 30313TIP3 H147513 5.167 11.736 0.048 0.4552 -0.6611 2.3636 30313TIP3 H247514 5.314 11.759 0.020 -0.0324 -0.2874 -0.1545 30314TIP3 OH247515 4.313 5.927 0.289 0.0191 -0.1091 0.2607 30314TIP3 H147516 4.252 5.876 0.236 0.5843 -0.7570 0.2177 30314TIP3 H247517 4.270 5.936 0.374 -0.0720 -0.7020 0.2816 30315TIP3 OH247518 4.236 1.429 4.023 0.0795 -0.1701 0.4433 30315TIP3 H147519 4.309 1.490 4.035 0.1882 -0.4232 1.0993 30315TIP3 H247520 4.163 1.470 4.069 -0.2310 0.1451 -0.3223 30316TIP3 OH247521 1.956 5.867 10.738 0.4048 -0.0458 -0.1134 30316TIP3 H147522 1.927 5.776 10.747 0.5887 -0.1546 -0.5885 30316TIP3 H247523 2.007 5.868 10.657 0.0431 0.5822 -0.3337 30317TIP3 OH247524 6.830 5.808 12.172 0.2380 0.9707 -0.5109 30317TIP3 H147525 6.878 5.889 12.155 0.2518 1.4627 1.6578 30317TIP3 H247526 6.897 5.741 12.183 0.2319 0.6578 -2.0683 30318TIP3 OH247527 6.662 6.323 1.833 0.0216 -0.4403 -0.1526 30318TIP3 H147528 6.620 6.241 1.859 -1.9871 0.6682 0.2286 30318TIP3 H247529 6.680 6.368 1.916 0.8708 -0.3630 -0.3709 30319TIP3 OH247530 2.127 10.551 2.082 0.2792 0.0408 -0.0255 30319TIP3 H147531 2.079 10.634 2.089 1.2907 0.7356 -0.9717 30319TIP3 H247532 2.089 10.508 2.005 0.1653 -0.0915 0.1053 30320TIP3 OH247533 1.085 4.389 9.599 -0.7964 0.1860 -0.3782 30320TIP3 H147534 1.145 4.356 9.532 0.3412 1.5504 -0.0994 30320TIP3 H247535 1.069 4.314 9.655 0.9780 -0.1707 -0.2654 30321TIP3 OH247536 10.974 4.093 4.117 -0.2211 0.0307 0.4486 30321TIP3 H147537 10.971 4.023 4.182 0.9336 -0.1672 0.3117 30321TIP3 H247538 10.942 4.051 4.036 0.8006 -0.4615 0.2791 30322TIP3 OH247539 2.883 1.116 2.011 -0.3793 -0.2405 0.3936 30322TIP3 H147540 2.829 1.074 1.944 -2.1289 0.2443 1.4378 30322TIP3 H247541 2.932 1.184 1.964 0.1755 -1.3927 -0.7599 30323TIP3 OH247542 2.025 8.298 9.691 0.0710 -0.4552 0.0996 30323TIP3 H147543 2.003 8.384 9.727 0.5117 0.5214 -1.8166 30323TIP3 H247544 2.117 8.285 9.714 0.1822 -0.1098 -0.1319 30324TIP3 OH247545 4.808 11.374 12.511 0.5151 0.0908 0.1745 30324TIP3 H147546 4.871 11.401 12.444 0.8974 0.1767 0.5665 30324TIP3 H247547 4.850 11.395 12.594 -0.6929 1.6366 0.4391 30325TIP3 OH247548 3.343 7.703 2.143 -0.2195 -0.1355 0.6298 30325TIP3 H147549 3.248 7.706 2.146 -0.1941 2.6636 1.4191 30325TIP3 H247550 3.370 7.693 2.234 0.2285 0.4452 0.5697 30326TIP3 OH247551 6.812 10.517 9.077 -0.2159 -1.0584 0.1127 30326TIP3 H147552 6.805 10.459 9.001 -1.4535 -0.9918 0.1486 30326TIP3 H247553 6.756 10.592 9.055 -0.8491 -1.1861 1.2051 30327TIP3 OH247554 8.623 11.727 8.389 0.2436 -0.6194 -0.0563 30327TIP3 H147555 8.617 11.819 8.361 -1.3770 -0.8610 -0.5984 30327TIP3 H247556 8.690 11.690 8.331 1.6626 0.4167 0.8337 30328TIP3 OH247557 5.981 0.218 11.554 0.0763 0.0690 0.1762 30328TIP3 H147558 6.029 0.278 11.498 -0.2579 0.6846 0.5314 30328TIP3 H247559 5.932 0.162 11.494 -0.6109 0.9940 -0.1498 30329TIP3 OH247560 9.461 10.287 2.161 0.4213 0.5305 -0.2175 30329TIP3 H147561 9.458 10.348 2.088 -1.0280 -0.2262 -0.8353 30329TIP3 H247562 9.499 10.207 2.126 0.8805 0.5650 0.1863 30330TIP3 OH247563 0.257 10.237 11.442 0.0235 -0.4136 0.0865 30330TIP3 H147564 0.292 10.273 11.361 0.3044 -1.7187 -0.3950 30330TIP3 H247565 0.332 10.195 11.484 -0.1289 0.2102 1.0073 30331TIP3 OH247566 2.665 8.667 11.739 0.1402 -0.0405 0.0817 30331TIP3 H147567 2.758 8.689 11.745 0.4902 -0.6799 -1.9464 30331TIP3 H247568 2.648 8.660 11.645 -1.7635 -0.7684 0.4220 30332TIP3 OH247569 8.526 0.119 2.298 0.0676 -0.1064 0.2994 30332TIP3 H147570 8.486 0.074 2.224 0.5908 0.8291 -0.5616 30332TIP3 H247571 8.573 0.050 2.345 -2.6117 -1.2879 1.4474 30333TIP3 OH247572 5.125 0.873 4.476 0.7931 -0.1057 -0.3137 30333TIP3 H147573 5.108 0.800 4.535 0.5271 1.0585 1.1360 30333TIP3 H247574 5.086 0.949 4.520 0.1927 0.7687 -2.2067 30334TIP3 OH247575 0.873 10.927 11.475 0.3939 0.2627 -0.4017 30334TIP3 H147576 0.928 10.866 11.427 1.9697 -0.0445 1.6395 30334TIP3 H247577 0.857 10.884 11.560 -0.0866 1.8354 0.3509 30335TIP3 OH247578 1.094 3.238 9.669 0.3601 -0.3829 0.1225 30335TIP3 H147579 1.137 3.152 9.676 -1.1192 -1.6355 -3.9169 30335TIP3 H247580 1.158 3.293 9.624 -0.5473 -0.9836 -1.9929 30336TIP3 OH247581 0.823 4.586 10.755 -0.0472 -0.7876 0.2666 30336TIP3 H147582 0.840 4.650 10.685 0.2898 1.2158 2.0920 30336TIP3 H247583 0.898 4.594 10.814 -1.0575 -1.2835 1.6757 30337TIP3 OH247584 11.513 9.269 2.397 0.4975 0.1250 0.0661 30337TIP3 H147585 11.510 9.282 2.491 0.2066 0.1379 0.0549 30337TIP3 H247586 11.447 9.328 2.362 -1.2126 -1.6871 0.0574 30338TIP3 OH247587 8.933 2.331 11.569 0.1191 0.4836 -0.3430 30338TIP3 H147588 8.863 2.342 11.633 0.7764 0.2639 0.4319 30338TIP3 H247589 8.922 2.404 11.508 0.6714 1.8903 1.1591 30339TIP3 OH247590 8.730 8.508 12.730 0.4992 -0.2213 -0.0999 30339TIP3 H147591 8.797 8.530 12.795 -0.1419 0.4347 0.3544 30339TIP3 H247592 8.709 8.416 12.748 0.9377 -0.2939 0.0617 30340TIP3 OH247593 9.078 8.629 12.941 -0.0347 0.5353 0.8737 30340TIP3 H147594 9.172 8.646 12.939 0.4935 -1.8156 -2.0786 30340TIP3 H247595 9.039 8.706 12.898 0.9181 0.2109 -0.6664 30341TIP3 OH247596 1.726 5.980 4.426 0.7885 0.2737 -0.1306 30341TIP3 H147597 1.647 5.937 4.392 0.9065 1.6865 -2.4751 30341TIP3 H247598 1.777 5.910 4.466 -1.9441 -0.5722 2.1963 30342TIP3 OH247599 7.780 2.377 0.335 0.4256 -0.7030 -0.5583 30342TIP3 H147600 7.743 2.457 0.373 0.3270 -1.2850 0.6326 30342TIP3 H247601 7.744 2.374 0.246 -0.4867 -0.0173 -0.2336 30343TIP3 OH247602 9.242 2.876 0.109 0.0788 -0.9239 -0.5217 30343TIP3 H147603 9.172 2.819 0.139 0.2951 -1.4993 -1.0832 30343TIP3 H247604 9.281 2.829 0.036 0.4101 -0.1579 -0.8484 30344TIP3 OH247605 10.764 7.729 8.851 -0.2327 0.1589 -0.1582 30344TIP3 H147606 10.822 7.768 8.916 -2.0610 0.2844 1.5182 30344TIP3 H247607 10.741 7.802 8.793 -1.4229 1.0016 1.2878 30345TIP3 OH247608 3.320 6.828 9.116 0.1580 0.2808 0.3247 30345TIP3 H147609 3.351 6.919 9.115 0.5004 0.1925 -2.3640 30345TIP3 H247610 3.397 6.776 9.092 0.0858 -0.8300 2.2730 30346TIP3 OH247611 3.770 9.807 9.956 -0.0074 -0.1500 -0.2221 30346TIP3 H147612 3.847 9.864 9.955 -1.2739 1.6663 -1.1549 30346TIP3 H247613 3.696 9.867 9.951 -1.4450 -1.8849 -1.0844 30347TIP3 OH247614 3.980 11.482 1.250 -0.5172 0.2160 0.4129 30347TIP3 H147615 4.013 11.435 1.174 -1.2140 -1.1412 0.9221 30347TIP3 H247616 3.919 11.547 1.214 -1.2350 -0.7630 -0.1588 30348TIP3 OH247617 9.731 10.906 11.454 -0.3360 -0.3030 -0.4719 30348TIP3 H147618 9.665 10.846 11.420 -0.7622 -0.3896 0.4767 30348TIP3 H247619 9.710 10.990 11.415 -1.9397 0.0083 0.9647 30349TIP3 OH247620 3.675 8.174 1.927 -0.2546 -0.9539 0.2812 30349TIP3 H147621 3.743 8.226 1.970 0.2079 -0.8693 -0.5287 30349TIP3 H247622 3.639 8.119 1.997 0.5732 -0.9261 0.7466 30350TIP3 OH247623 2.721 3.756 8.466 0.2667 0.0290 -0.0197 30350TIP3 H147624 2.790 3.768 8.400 -1.0091 1.4488 -1.1742 30350TIP3 H247625 2.639 3.766 8.417 -0.8428 -2.7847 1.0740 30351TIP3 OH247626 7.083 5.722 1.096 0.7951 -0.1399 -0.0885 30351TIP3 H147627 7.073 5.677 1.012 0.3399 -1.5194 0.6715 30351TIP3 H247628 7.058 5.812 1.079 -0.5981 -0.6999 -1.1291 30352TIP3 OH247629 9.751 5.261 8.341 -0.0007 -0.5929 0.5838 30352TIP3 H147630 9.679 5.310 8.379 0.3519 0.0857 0.3897 30352TIP3 H247631 9.782 5.205 8.412 -1.6851 -2.0297 0.2428 30353TIP3 OH247632 5.288 5.540 9.367 -0.1945 0.1789 0.1309 30353TIP3 H147633 5.297 5.445 9.371 -0.0761 0.2163 0.8816 30353TIP3 H247634 5.378 5.573 9.365 -0.2294 0.2625 -0.8570 30354TIP3 OH247635 2.054 7.994 2.685 -0.1347 0.0851 -0.2200 30354TIP3 H147636 1.971 8.039 2.670 0.4235 0.7987 -1.2849 30354TIP3 H247637 2.083 8.025 2.771 -0.5558 0.5025 -0.2235 30355TIP3 OH247638 8.088 0.359 0.492 0.5182 -0.4896 -0.2516 30355TIP3 H147639 8.070 0.453 0.487 0.9965 -0.2702 1.4673 30355TIP3 H247640 8.004 0.319 0.512 0.3147 -0.4378 -0.9797 30356TIP3 OH247641 6.594 0.221 4.477 -0.5818 0.9487 -0.2059 30356TIP3 H147642 6.659 0.170 4.428 0.8104 1.3645 1.1179 30356TIP3 H247643 6.625 0.311 4.469 -0.9237 1.1359 0.5614 30357TIP3 OH247644 11.112 3.033 0.224 0.6325 0.1550 -0.1064 30357TIP3 H147645 11.136 3.124 0.242 1.3048 -0.3857 2.1685 30357TIP3 H247646 11.192 2.995 0.187 1.1574 -0.0225 1.1375 30358TIP3 OH247647 2.150 9.481 3.906 0.0097 -0.0937 1.1314 30358TIP3 H147648 2.108 9.508 3.987 0.2179 -0.6344 1.4256 30358TIP3 H247649 2.082 9.434 3.857 -0.4489 1.2140 0.4720 30359TIP3 OH247650 3.508 3.764 1.646 -1.1574 -0.3873 0.0745 30359TIP3 H147651 3.579 3.816 1.684 -0.1873 -0.0079 -2.1015 30359TIP3 H247652 3.429 3.801 1.685 -0.2523 -0.0691 1.7100 30360TIP3 OH247653 9.119 9.108 3.586 -0.1407 0.0615 -0.5931 30360TIP3 H147654 9.086 9.019 3.597 0.7514 -0.0648 1.5100 30360TIP3 H247655 9.047 9.164 3.617 0.5543 -0.1071 1.4425 30361TIP3 OH247656 5.779 1.961 2.996 0.4943 -0.3860 0.1614 30361TIP3 H147657 5.735 1.918 3.069 0.1894 0.4430 0.4756 30361TIP3 H247658 5.850 2.010 3.037 -0.2408 0.8283 0.0206 30362TIP3 OH247659 3.660 9.810 3.004 -0.3853 -0.4274 -0.4624 30362TIP3 H147660 3.604 9.883 2.978 0.6896 -0.1283 -2.1003 30362TIP3 H247661 3.743 9.825 2.959 0.8733 -1.1422 1.4779 30363TIP3 OH247662 10.455 0.889 8.798 -0.0111 0.0707 -0.3398 30363TIP3 H147663 10.519 0.836 8.845 0.4042 -0.5695 -1.5647 30363TIP3 H247664 10.387 0.826 8.772 0.1322 0.2500 -1.1916 30364TIP3 OH247665 7.356 1.883 3.340 0.6235 0.7083 -0.0864 30364TIP3 H147666 7.390 1.944 3.406 2.2330 1.0111 -1.1344 30364TIP3 H247667 7.362 1.931 3.258 -1.3265 0.3292 -0.4964 30365TIP3 OH247668 4.428 11.084 4.065 -0.2176 -0.0146 0.0182 30365TIP3 H147669 4.360 11.101 4.130 0.1822 -1.0582 0.7364 30365TIP3 H247670 4.396 11.010 4.014 0.1148 -0.1371 -0.0208 30366TIP3 OH247671 1.599 3.481 12.443 0.4084 -0.5673 0.0893 30366TIP3 H147672 1.643 3.463 12.360 2.3053 -0.5859 1.0651 30366TIP3 H247673 1.577 3.574 12.438 1.8946 -0.1994 0.1842 30367TIP3 OH247674 8.778 10.050 4.978 0.4784 0.1411 0.5613 30367TIP3 H147675 8.720 10.121 4.953 -2.3910 -1.6763 1.6015 30367TIP3 H247676 8.819 10.022 4.897 -0.2855 1.3456 -0.2632 30368TIP3 OH247677 6.062 1.863 1.256 0.1342 0.2957 -0.0510 30368TIP3 H147678 6.077 1.799 1.187 1.6095 -0.8860 1.2678 30368TIP3 H247679 6.092 1.946 1.218 0.1454 -0.1662 -1.0959 30369TIP3 OH247680 10.749 11.783 3.710 -0.2254 0.1876 0.3886 30369TIP3 H147681 10.681 11.772 3.645 0.3240 -0.3231 -0.1187 30369TIP3 H247682 10.763 11.695 3.745 0.6103 0.1681 0.0315 30370TIP3 OH247683 6.047 8.605 2.562 0.3441 -0.2008 0.0771 30370TIP3 H147684 5.955 8.632 2.557 1.2497 3.4893 0.3177 30370TIP3 H247685 6.083 8.626 2.476 1.2393 -0.4171 0.3879 30371TIP3 OH247686 5.150 2.911 12.433 -0.6619 0.4565 -0.5856 30371TIP3 H147687 5.084 2.969 12.395 -0.3983 0.3939 -1.1596 30371TIP3 H247688 5.167 2.846 12.364 0.4274 0.8262 -0.6837 30372TIP3 OH247689 1.584 0.859 11.155 0.6807 0.7085 0.0506 30372TIP3 H147690 1.675 0.853 11.185 1.2472 1.8891 -1.2775 30372TIP3 H247691 1.582 0.939 11.102 -1.2227 0.8724 0.2997 30373TIP3 OH247692 1.720 11.400 1.217 0.4441 0.2634 -0.0824 30373TIP3 H147693 1.809 11.369 1.231 0.6226 0.0438 -1.5299 30373TIP3 H247694 1.664 11.337 1.262 0.8077 -2.0665 -2.6204 30374TIP3 OH247695 10.173 0.276 1.812 -0.4633 0.7535 0.1877 30374TIP3 H147696 10.193 0.369 1.799 -0.6961 0.9039 0.8519 30374TIP3 H247697 10.079 0.274 1.831 -0.5501 0.3312 -0.2674 30375TIP3 OH247698 10.112 1.272 3.517 0.1145 0.0255 0.4846 30375TIP3 H147699 10.166 1.194 3.503 0.8068 0.7332 -0.9892 30375TIP3 H247700 10.028 1.251 3.476 0.5398 0.3007 -0.5528 30376TIP3 OH247701 1.081 2.928 7.884 0.2633 1.0863 0.0615 30376TIP3 H147702 1.135 2.860 7.925 0.6645 2.3469 1.7033 30376TIP3 H247703 1.110 2.928 7.792 0.9409 -0.2735 0.2379 30377TIP3 OH247704 8.710 8.769 9.065 -0.1137 0.4740 0.4540 30377TIP3 H147705 8.769 8.842 9.083 0.2669 0.2189 0.2445 30377TIP3 H247706 8.622 8.805 9.080 0.0890 0.8733 0.6918 30378TIP3 OH247707 10.950 7.699 10.161 -0.9000 -0.3281 0.2055 30378TIP3 H147708 10.987 7.771 10.212 -1.5140 0.4397 -0.4131 30378TIP3 H247709 11.010 7.626 10.177 1.8800 1.2453 -2.0042 30379TIP3 OH247710 4.161 3.402 0.561 0.1501 0.0145 0.7521 30379TIP3 H147711 4.086 3.344 0.573 0.4268 -1.0088 -1.8587 30379TIP3 H247712 4.167 3.416 0.467 0.9531 3.2372 1.1589 30380TIP3 OH247713 11.582 7.965 12.495 0.2082 -0.4170 -0.9465 30380TIP3 H147714 11.603 8.058 12.483 1.8515 -0.9267 -2.6082 30380TIP3 H247715 11.665 7.920 12.479 -0.2817 -2.1258 1.0090 30381TIP3 OH247716 7.011 10.292 3.487 -0.2786 -0.0702 -0.0777 30381TIP3 H147717 6.962 10.374 3.473 -0.5717 -0.4339 -1.2354 30381TIP3 H247718 7.071 10.287 3.413 0.2254 -0.5747 0.3583 30382TIP3 OH247719 8.339 9.444 11.715 0.3384 -0.0567 -0.6026 30382TIP3 H147720 8.244 9.457 11.712 0.5334 1.3638 -1.3780 30382TIP3 H247721 8.363 9.424 11.625 0.8503 0.1491 -0.5131 30383TIP3 OH247722 4.676 9.317 12.002 0.3534 0.0641 -1.0190 30383TIP3 H147723 4.671 9.222 12.014 1.1648 0.1151 -0.1189 30383TIP3 H247724 4.768 9.334 11.982 0.8128 0.8912 1.4645 30384TIP3 OH247725 3.893 6.010 2.996 -0.4581 0.2552 -0.3771 30384TIP3 H147726 3.815 5.981 3.043 0.7396 -0.6248 1.2205 30384TIP3 H247727 3.900 5.950 2.921 -0.9436 -0.0966 -0.1428 30385TIP3 OH247728 9.993 0.276 2.122 0.0576 -0.9673 0.3112 30385TIP3 H147729 9.964 0.230 2.202 -1.5221 0.2694 0.5006 30385TIP3 H247730 10.010 0.365 2.151 -1.8001 -0.1488 -0.9186 30386TIP3 OH247731 0.306 7.525 0.237 -0.0662 1.3349 -0.1667 30386TIP3 H147732 0.215 7.498 0.250 0.5489 -0.0918 1.5768 30386TIP3 H247733 0.309 7.557 0.147 -2.2284 1.1869 -0.3454 30387TIP3 OH247734 10.190 4.720 2.518 -0.0881 0.1095 0.4400 30387TIP3 H147735 10.266 4.757 2.564 0.2233 -1.2047 1.0179 30387TIP3 H247736 10.136 4.682 2.587 0.7367 -2.5368 -0.2523 30388TIP3 OH247737 9.695 3.287 12.852 0.7932 -0.0865 -0.7647 30388TIP3 H147738 9.731 3.348 12.788 1.5575 1.3670 0.9478 30388TIP3 H247739 9.755 3.294 12.927 0.9440 -3.0303 -0.5099 30389TIP3 OH247740 7.746 1.955 9.591 -0.2903 -0.3700 -0.4481 30389TIP3 H147741 7.777 1.868 9.563 0.2831 -0.1388 -0.5445 30389TIP3 H247742 7.734 1.946 9.686 1.0769 -0.1750 -0.2399 30390TIP3 OH247743 6.329 11.825 3.877 0.1007 -0.5140 -0.1114 30390TIP3 H147744 6.338 11.913 3.839 -0.3648 -0.7624 -0.8188 30390TIP3 H247745 6.252 11.788 3.833 2.1456 -2.5144 -2.2361 30391TIP3 OH247746 0.590 4.590 0.480 0.1718 0.1941 -0.4060 30391TIP3 H147747 0.619 4.560 0.394 1.0440 0.2245 -0.1275 30391TIP3 H247748 0.559 4.679 0.465 -0.1611 0.0173 -0.7809 30392TIP3 OH247749 2.090 2.809 0.101 0.8629 0.0974 0.4591 30392TIP3 H147750 2.137 2.867 0.041 1.0108 0.6123 1.0572 30392TIP3 H247751 2.067 2.732 0.049 3.2329 -0.6343 0.3798 30393TIP3 OH247752 10.192 9.002 1.252 0.5591 -0.0858 0.4436 30393TIP3 H147753 10.163 9.023 1.163 1.5151 0.1541 0.1720 30393TIP3 H247754 10.161 8.913 1.267 -0.6728 0.3035 0.3453 30394TIP3 OH247755 10.746 4.319 0.078 1.0302 -0.4039 0.4055 30394TIP3 H147756 10.739 4.413 0.061 0.4313 -0.3444 0.9009 30394TIP3 H247757 10.665 4.282 0.041 1.2241 -0.7115 0.2870 30395TIP3 OH247758 1.333 7.944 0.328 0.0164 0.5288 -0.1599 30395TIP3 H147759 1.344 8.036 0.352 0.1992 0.4475 0.0783 30395TIP3 H247760 1.285 7.945 0.245 -1.2233 0.8079 0.5381 30396TIP3 OH247761 8.818 7.893 0.897 -0.4638 0.1755 -0.2218 30396TIP3 H147762 8.773 7.955 0.839 -1.9337 -1.3826 -0.8141 30396TIP3 H247763 8.815 7.935 0.983 -0.6899 1.2960 -0.7570 30397TIP3 OH247764 11.530 6.567 10.021 -0.1380 -0.2817 0.4665 30397TIP3 H147765 11.513 6.573 9.927 -0.6766 -1.4747 0.4615 30397TIP3 H247766 11.486 6.486 10.048 1.9110 -1.1785 1.3156 30398TIP3 OH247767 2.733 6.000 11.545 0.5195 0.5053 0.2968 30398TIP3 H147768 2.660 6.053 11.578 -0.3605 0.0859 -0.9070 30398TIP3 H247769 2.717 5.912 11.579 0.3710 0.3800 -0.0901 30399TIP3 OH247770 8.591 2.791 0.751 0.2856 -0.6587 -0.3517 30399TIP3 H147771 8.661 2.833 0.701 -1.2663 0.9902 -1.2601 30399TIP3 H247772 8.572 2.852 0.823 -0.7305 -0.6840 -0.5766 30400TIP3 OH247773 8.896 4.293 9.267 -0.0886 -0.4172 -0.3698 30400TIP3 H147774 8.871 4.209 9.229 -0.0130 -1.9176 2.6566 30400TIP3 H247775 8.986 4.281 9.297 0.7198 1.5124 -1.7378 30401TIP3 OH247776 3.863 11.726 2.858 -0.3644 -0.2670 -0.1114 30401TIP3 H147777 3.892 11.665 2.926 -0.4479 1.3849 1.4907 30401TIP3 H247778 3.771 11.741 2.878 -0.2640 0.6070 -0.2645 30402TIP3 OH247779 7.334 7.310 10.652 -0.2203 0.2196 0.1522 30402TIP3 H147780 7.274 7.236 10.666 1.0044 -0.5885 1.4438 30402TIP3 H247781 7.310 7.345 10.567 -0.9424 -1.5825 -0.4270 30403TIP3 OH247782 1.817 4.383 8.863 -0.3254 -0.3173 -0.0292 30403TIP3 H147783 1.787 4.474 8.864 2.5762 0.7374 -0.9782 30403TIP3 H247784 1.830 4.361 8.955 -0.9122 0.2497 0.1971 30404TIP3 OH247785 10.129 1.511 1.019 0.2455 -0.2443 -0.3223 30404TIP3 H147786 10.078 1.591 1.032 -0.3801 -0.2372 -2.5222 30404TIP3 H247787 10.064 1.442 1.009 0.7785 -1.0245 1.2115 30405TIP3 OH247788 10.771 11.789 10.411 -0.1036 0.2996 0.2441 30405TIP3 H147789 10.696 11.797 10.471 0.0771 -0.9655 0.6606 30405TIP3 H247790 10.799 11.698 10.419 1.3442 0.6859 -0.0780 30406TIP3 OH247791 9.549 5.352 8.505 0.3478 0.0794 0.5952 30406TIP3 H147792 9.477 5.411 8.484 0.1699 -0.6766 -1.1300 30406TIP3 H247793 9.526 5.271 8.459 0.8847 -1.1313 2.3968 30407TIP3 OH247794 3.175 3.319 9.334 -0.3509 0.2109 0.5491 30407TIP3 H147795 3.185 3.223 9.335 0.9040 0.3289 0.9930 30407TIP3 H247796 3.082 3.333 9.314 -0.7994 -1.1160 1.5715 30408TIP3 OH247797 7.472 3.877 12.166 -0.4653 0.0660 0.1653 30408TIP3 H147798 7.406 3.809 12.154 0.4277 -0.5891 -1.2136 30408TIP3 H247799 7.525 3.875 12.087 1.0640 0.7483 1.1073 30409TIP3 OH247800 11.015 10.186 9.826 -0.6538 -0.2922 -0.1188 30409TIP3 H147801 10.941 10.244 9.840 -0.6632 -0.6044 1.4221 30409TIP3 H247802 11.083 10.220 9.885 0.3262 -0.1915 -1.2802 30410TIP3 OH247803 5.027 4.342 1.649 -0.1609 -0.1265 -0.2274 30410TIP3 H147804 5.026 4.286 1.727 0.8804 -0.5560 -0.4968 30410TIP3 H247805 5.095 4.303 1.593 1.2743 1.9464 -0.0205 30411TIP3 OH247806 4.061 0.219 3.811 -0.3537 -0.1220 0.0673 30411TIP3 H147807 4.009 0.228 3.891 0.4145 1.4765 0.4357 30411TIP3 H247808 4.075 0.309 3.782 0.0984 -0.6467 -1.4058 30412TIP3 OH247809 11.120 3.333 3.377 -0.1095 0.0144 0.3645 30412TIP3 H147810 11.190 3.329 3.443 0.8904 -0.3228 -0.6726 30412TIP3 H247811 11.048 3.379 3.421 0.1859 -0.9817 1.9754 30413TIP3 OH247812 2.100 7.336 1.378 -0.2443 0.8577 -0.4654 30413TIP3 H147813 2.149 7.261 1.343 -0.8672 0.4804 -0.5498 30413TIP3 H247814 2.053 7.371 1.302 0.2837 1.5285 -0.4872 30414TIP3 OH247815 8.303 4.832 10.848 -0.1416 -0.2868 -0.0539 30414TIP3 H147816 8.341 4.809 10.932 -0.3441 -3.6224 -0.7618 30414TIP3 H247817 8.236 4.897 10.869 -1.0125 -1.8866 2.5180 30415TIP3 OH247818 3.375 2.261 3.448 0.0561 0.0703 -0.1814 30415TIP3 H147819 3.315 2.299 3.385 0.4227 0.4478 -0.3104 30415TIP3 H247820 3.329 2.185 3.483 0.6403 -1.4341 -2.4405 30416TIP3 OH247821 1.970 5.845 1.570 0.7248 0.3621 -0.1142 30416TIP3 H147822 2.041 5.793 1.607 1.2783 0.0097 -1.6133 30416TIP3 H247823 1.932 5.890 1.646 2.7140 0.8026 0.7008 30417TIP3 OH247824 9.224 1.276 1.967 0.4135 0.8007 0.0141 30417TIP3 H147825 9.265 1.229 2.039 1.3016 2.1851 0.4335 30417TIP3 H247826 9.130 1.257 1.976 0.6414 -0.0224 0.7805 30418TIP3 OH247827 5.890 10.190 12.852 -0.5409 -0.7529 -0.0991 30418TIP3 H147828 5.986 10.188 12.849 -0.5442 -0.8334 -2.6529 30418TIP3 H247829 5.866 10.114 12.905 0.7857 -0.5305 0.8842 30419TIP3 OH247830 6.883 9.989 12.448 -0.1527 -0.5200 -0.3396 30419TIP3 H147831 6.846 9.990 12.536 0.4290 -1.0051 -0.0781 30419TIP3 H247832 6.941 10.065 12.445 -0.3109 -0.4016 -0.3586 30420TIP3 OH247833 4.458 10.887 9.924 -0.2615 0.4396 0.6626 30420TIP3 H147834 4.493 10.873 10.012 1.3024 -2.0803 -0.2518 30420TIP3 H247835 4.374 10.841 9.924 -1.0591 1.8242 1.2461 30421TIP3 OH247836 11.233 1.544 9.867 -0.0284 -0.6019 0.0322 30421TIP3 H147837 11.304 1.606 9.851 -0.1984 -0.4581 -0.1681 30421TIP3 H247838 11.156 1.598 9.879 -0.4229 -0.8110 -1.3967 30422TIP3 OH247839 0.144 8.310 12.371 0.3715 0.7355 0.0207 30422TIP3 H147840 0.224 8.270 12.404 -1.0757 -2.1387 0.4064 30422TIP3 H247841 0.075 8.275 12.427 -1.5074 0.4505 -2.2914 30423TIP3 OH247842 0.030 2.829 11.220 0.5694 0.4471 -0.5243 30423TIP3 H147843 0.115 2.812 11.260 0.0269 1.6180 1.2336 30423TIP3 H247844 0.038 2.793 11.131 2.1933 -1.2650 0.2462 30424TIP3 OH247845 4.308 5.164 8.670 -0.5114 -0.0114 0.6741 30424TIP3 H147846 4.381 5.131 8.616 -1.6754 -0.1257 -0.9016 30424TIP3 H247847 4.317 5.118 8.753 0.1717 -1.3706 -0.1208 30425TIP3 OH247848 9.245 3.811 8.427 0.0290 0.2733 0.2248 30425TIP3 H147849 9.268 3.724 8.461 -0.8228 -0.0823 -0.0882 30425TIP3 H247850 9.311 3.869 8.464 -0.0877 -0.3217 1.3950 30426TIP3 OH247851 8.564 8.694 3.810 -0.2429 0.1279 -0.1559 30426TIP3 H147852 8.498 8.631 3.780 -0.7644 0.7421 -0.3243 30426TIP3 H247853 8.584 8.746 3.732 0.5649 -0.1444 -0.1480 30427TIP3 OH247854 7.247 9.103 9.540 0.1811 -0.4193 0.3521 30427TIP3 H147855 7.244 9.164 9.467 0.8087 -0.1180 0.5670 30427TIP3 H247856 7.204 9.024 9.508 3.6634 -1.7072 -1.6755 30428TIP3 OH247857 0.623 7.196 9.571 0.3089 0.2378 0.1262 30428TIP3 H147858 0.624 7.291 9.586 0.3577 0.3745 -0.6949 30428TIP3 H247859 0.687 7.162 9.633 0.9510 0.8467 -0.1818 30429TIP3 OH247860 9.296 10.211 10.338 -0.4298 -0.0517 -0.1279 30429TIP3 H147861 9.213 10.208 10.385 -0.3448 1.0608 0.1206 30429TIP3 H247862 9.361 10.186 10.404 -0.4346 0.3470 0.0292 30430TIP3 OH247863 5.768 3.379 0.188 -0.3560 -0.0193 -0.1560 30430TIP3 H147864 5.834 3.324 0.144 0.7768 0.3918 0.9720 30430TIP3 H247865 5.819 3.436 0.245 -1.7232 0.1208 0.9749 30431TIP3 OH247866 7.719 8.744 1.627 0.0921 -0.4732 -0.1563 30431TIP3 H147867 7.786 8.774 1.688 0.2999 -0.8076 -0.2164 30431TIP3 H247868 7.676 8.824 1.597 -0.6234 -0.3509 1.1178 30432TIP3 OH247869 3.572 7.326 9.129 -0.1666 0.0796 -0.4899 30432TIP3 H147870 3.617 7.242 9.123 0.9773 0.7381 -1.8227 30432TIP3 H247871 3.642 7.391 9.131 -1.0249 1.0980 -1.5883 30433TIP3 OH247872 4.765 2.576 3.180 0.4525 -0.0456 0.1510 30433TIP3 H147873 4.859 2.594 3.174 -0.0103 2.2270 -1.6620 30433TIP3 H247874 4.730 2.600 3.094 -2.1683 1.8924 1.6050 30434TIP3 OH247875 1.423 1.770 11.752 0.0477 0.2243 0.0611 30434TIP3 H147876 1.483 1.706 11.790 -1.7484 0.1277 3.0765 30434TIP3 H247877 1.413 1.742 11.661 1.1564 -2.3443 0.6356 30435TIP3 OH247878 6.117 4.668 2.242 0.4287 0.4234 0.4704 30435TIP3 H147879 6.154 4.582 2.221 -0.4409 -0.4534 2.3283 30435TIP3 H247880 6.059 4.688 2.168 2.0373 0.3122 -0.8774 30436TIP3 OH247881 6.104 2.287 7.968 -0.0591 0.3480 -0.6921 30436TIP3 H147882 6.051 2.238 7.906 -0.2447 1.4449 -1.4323 30436TIP3 H247883 6.175 2.227 7.992 -1.5077 -1.0918 0.2082 30437TIP3 OH247884 2.836 2.860 3.232 0.4671 -0.3194 0.0108 30437TIP3 H147885 2.825 2.927 3.166 -0.1208 -0.7908 -0.3764 30437TIP3 H247886 2.879 2.787 3.186 0.7325 -0.3697 0.3288 30438TIP3 OH247887 8.089 5.440 10.616 -0.0582 0.0530 -0.4915 30438TIP3 H147888 8.149 5.466 10.547 -0.4380 0.3064 -0.7319 30438TIP3 H247889 8.136 5.373 10.666 0.2447 -0.0773 -0.9496 30439TIP3 OH247890 9.880 7.004 10.622 -0.3127 0.1217 0.0959 30439TIP3 H147891 9.880 7.075 10.687 -2.3414 0.3032 -0.0578 30439TIP3 H247892 9.789 6.993 10.598 0.2876 -0.5064 -2.1425 30440TIP3 OH247893 1.930 0.559 12.058 -0.3841 0.1072 -0.3648 30440TIP3 H147894 1.941 0.526 11.969 0.5607 -0.1316 -0.1734 30440TIP3 H247895 1.985 0.502 12.112 -0.6101 0.5142 0.3114 30441TIP3 OH247896 3.061 3.489 12.377 -0.1878 0.6678 0.6986 30441TIP3 H147897 3.017 3.473 12.293 1.9923 0.0799 -0.4228 30441TIP3 H247898 2.999 3.459 12.443 -1.7643 0.6430 -0.7318 30442TIP3 OH247899 9.115 8.309 10.531 0.1623 0.3144 -0.1231 30442TIP3 H147900 9.081 8.390 10.568 1.6264 0.4836 0.9089 30442TIP3 H247901 9.199 8.295 10.574 0.0421 -1.6605 -0.4081 30443TIP3 OH247902 2.400 3.161 1.532 0.1296 0.2339 0.2911 30443TIP3 H147903 2.360 3.162 1.619 -1.3595 0.1183 -0.3447 30443TIP3 H247904 2.409 3.253 1.509 -2.4729 0.3575 -0.6529 30444TIP3 OH247905 6.196 9.852 11.813 0.1625 0.1485 0.1738 30444TIP3 H147906 6.128 9.816 11.870 1.0140 -1.4849 0.2381 30444TIP3 H247907 6.188 9.801 11.732 0.8562 0.3895 -0.0570 30445TIP3 OH247908 1.789 0.845 12.311 -0.2520 0.2126 0.1313 30445TIP3 H147909 1.824 0.846 12.400 0.0915 -1.4730 0.0473 30445TIP3 H247910 1.848 0.902 12.261 -1.2422 2.3114 1.2012 30446TIP3 OH247911 9.537 4.489 0.595 0.2075 0.3038 0.0810 30446TIP3 H147912 9.557 4.403 0.633 -0.3037 0.1624 0.0512 30446TIP3 H247913 9.548 4.551 0.667 -1.6299 -0.0662 0.7430 30447TIP3 OH247914 1.542 6.412 8.764 -0.1327 -0.1905 -0.3040 30447TIP3 H147915 1.465 6.393 8.711 0.2655 -0.5165 -0.7719 30447TIP3 H247916 1.607 6.347 8.738 -0.2116 -0.9197 1.2169 30448TIP3 OH247917 5.171 3.858 1.655 -0.5130 0.1491 -0.4136 30448TIP3 H147918 5.190 3.900 1.571 -3.4474 -0.9479 -1.7426 30448TIP3 H247919 5.087 3.814 1.642 1.4250 -4.7560 1.3789 30449TIP3 OH247920 6.945 8.985 1.666 0.1434 0.1465 -0.3676 30449TIP3 H147921 6.992 9.068 1.661 0.9765 0.1556 3.9563 30449TIP3 H247922 7.010 8.919 1.640 0.2826 0.6232 -1.2809 30450TIP3 OH247923 9.959 0.775 4.392 0.2154 0.5188 0.3825 30450TIP3 H147924 9.926 0.832 4.462 0.3368 1.0172 0.0400 30450TIP3 H247925 10.010 0.709 4.438 0.2922 0.8409 0.7707 30451TIP3 OH247926 3.539 1.521 9.332 0.1483 -0.5613 0.1069 30451TIP3 H147927 3.470 1.492 9.392 0.3918 1.5605 1.4932 30451TIP3 H247928 3.537 1.616 9.337 4.0023 -0.3837 1.1439 30452TIP3 OH247929 11.743 2.310 11.402 0.1308 -0.2913 0.8071 30452TIP3 H147930 11.756 2.376 11.471 -0.0332 0.7781 -0.1590 30452TIP3 H247931 11.742 2.361 11.321 2.5231 -1.7438 -0.2285 30453TIP3 OH247932 5.466 3.749 4.383 -0.3568 -0.4284 0.0592 30453TIP3 H147933 5.420 3.805 4.445 -1.2701 0.0035 -0.9751 30453TIP3 H247934 5.558 3.757 4.407 -0.5570 0.8078 0.4959 30454TIP3 OH247935 4.594 8.186 9.603 0.0125 -0.0971 0.2377 30454TIP3 H147936 4.547 8.223 9.679 0.8218 0.6417 0.3906 30454TIP3 H247937 4.675 8.150 9.640 0.0094 -0.5245 -0.1600 30455TIP3 OH247938 5.877 6.936 7.986 0.1420 -0.2300 -0.3131 30455TIP3 H147939 5.916 7.022 7.973 -0.9820 0.5606 1.2364 30455TIP3 H247940 5.840 6.939 8.074 -0.7390 -1.9849 -0.5710 30456TIP3 OH247941 1.165 6.703 0.888 -0.3497 0.0705 -0.1074 30456TIP3 H147942 1.171 6.702 0.983 -0.8800 -2.3655 -0.0378 30456TIP3 H247943 1.077 6.672 0.869 0.6647 -2.2393 -1.3706 30457TIP3 OH247944 11.634 10.513 3.751 -0.1479 -0.2451 -0.0051 30457TIP3 H147945 11.631 10.566 3.831 -0.6586 0.1531 -0.2790 30457TIP3 H247946 11.661 10.426 3.781 3.3198 0.7351 0.1046 30458TIP3 OH247947 3.219 0.658 1.333 0.1460 0.6091 0.0412 30458TIP3 H147948 3.307 0.667 1.296 0.3708 1.7883 0.8101 30458TIP3 H247949 3.233 0.659 1.428 -0.6558 0.3494 0.1658 30459TIP3 OH247950 1.658 9.383 2.433 -0.1236 -0.1974 0.2655 30459TIP3 H147951 1.640 9.465 2.480 0.4987 -0.5394 1.1345 30459TIP3 H247952 1.744 9.397 2.393 -0.1103 -0.3429 0.2433 30460TIP3 OH247953 5.781 5.370 10.090 0.0193 -0.2806 0.1387 30460TIP3 H147954 5.724 5.371 10.167 2.8040 1.8604 2.4339 30460TIP3 H247955 5.840 5.296 10.106 -1.1418 -1.6082 -1.4850 30461TIP3 OH247956 0.143 2.507 4.545 -0.2784 -0.2857 0.1763 30461TIP3 H147957 0.225 2.525 4.499 -0.0839 -0.9615 0.2566 30461TIP3 H247958 0.170 2.480 4.633 -0.6251 0.3427 0.4827 30462TIP3 OH247959 7.635 3.667 12.842 -0.3508 0.4263 -0.2034 30462TIP3 H147960 7.575 3.654 12.916 -0.1499 0.5446 -0.0210 30462TIP3 H247961 7.687 3.743 12.866 0.0364 0.1795 -0.2574 30463TIP3 OH247962 9.666 9.955 9.065 0.3654 0.4717 -0.5830 30463TIP3 H147963 9.740 9.989 9.114 -0.2665 1.9479 -0.5869 30463TIP3 H247964 9.653 10.019 8.994 0.6816 -1.1082 -2.1229 30464TIP3 OH247965 5.764 2.366 3.207 -0.0543 -0.5065 0.1388 30464TIP3 H147966 5.740 2.367 3.114 -1.0017 -1.7610 0.3473 30464TIP3 H247967 5.680 2.358 3.253 -0.0140 3.5941 1.3279 30465TIP3 OH247968 1.616 0.176 9.914 -0.1579 -0.3189 0.0748 30465TIP3 H147969 1.568 0.230 9.977 1.9352 -0.1331 1.6357 30465TIP3 H247970 1.648 0.102 9.965 1.0525 -0.5071 -0.9001 30466TIP3 OH247971 10.147 3.210 2.999 0.6266 -0.3154 0.2551 30466TIP3 H147972 10.107 3.150 3.063 1.9000 -1.1277 0.3354 30466TIP3 H247973 10.174 3.153 2.927 -1.4175 0.6678 -1.4004 30467TIP3 OH247974 2.274 10.156 11.883 -0.4745 0.3230 -0.0423 30467TIP3 H147975 2.182 10.133 11.892 -0.4116 0.1367 0.1498 30467TIP3 H247976 2.315 10.121 11.962 -0.2117 0.2559 -0.2073 30468TIP3 OH247977 0.609 4.579 1.408 0.4462 0.0019 0.0050 30468TIP3 H147978 0.652 4.499 1.379 0.1506 0.1769 -0.9461 30468TIP3 H247979 0.521 4.551 1.432 0.8353 -0.2262 1.2399 30469TIP3 OH247980 1.740 11.891 9.755 -0.2696 -0.5274 -0.6554 30469TIP3 H147981 1.679 11.935 9.815 0.5407 -0.2505 -0.0156 30469TIP3 H247982 1.809 11.857 9.812 1.3012 0.9983 -1.5417 30470TIP3 OH247983 2.055 10.960 1.941 0.2777 0.0145 0.3843 30470TIP3 H147984 2.142 10.931 1.914 -0.1192 -0.6009 -0.2750 30470TIP3 H247985 2.070 11.046 1.980 1.0845 0.2804 -0.4540 30471TIP3 OH247986 1.541 6.030 10.382 0.1453 -0.4215 -0.0193 30471TIP3 H147987 1.561 6.072 10.298 -1.1954 -0.1477 -0.2352 30471TIP3 H247988 1.446 6.013 10.378 -0.3672 1.4506 2.2376 30472TIP3 OH247989 8.982 9.391 10.522 -0.0085 -0.3807 -0.0509 30472TIP3 H147990 9.020 9.351 10.599 1.2319 -1.6474 -1.2715 30472TIP3 H247991 8.897 9.348 10.511 -0.4825 0.2587 0.9215 30473TIP3 OH247992 11.583 5.644 1.765 0.3617 -0.0371 0.8150 30473TIP3 H147993 11.652 5.580 1.743 -0.3142 -0.6437 0.4071 30473TIP3 H247994 11.521 5.594 1.818 -0.8207 -0.0903 -0.5689 30474TIP3 OH247995 4.895 9.476 12.881 -0.3048 0.2773 -0.2441 30474TIP3 H147996 4.801 9.488 12.894 -1.0292 -2.7288 -1.8907 30474TIP3 H247997 4.909 9.491 12.788 1.3958 2.9876 0.3037 30475TIP3 OH247998 7.680 0.869 8.732 0.5742 0.3642 -0.3976 30475TIP3 H147999 7.619 0.797 8.712 1.6246 -0.4410 -0.8313 30475TIP3 H248000 7.708 0.901 8.646 2.6683 -0.9804 -0.3046 30476TIP3 OH248001 10.041 8.457 3.527 0.3174 0.1281 -0.5776 30476TIP3 H148002 9.972 8.411 3.575 -0.3638 0.0726 -1.5830 30476TIP3 H248003 10.091 8.501 3.595 -0.8734 0.3949 0.1634 30477TIP3 OH248004 9.494 8.766 9.069 0.4670 -0.7984 0.2686 30477TIP3 H148005 9.454 8.690 9.027 -0.1970 0.1324 -0.8139 30477TIP3 H248006 9.421 8.821 9.094 0.9072 2.0078 -3.7194 30478TIP3 OH248007 6.171 2.141 1.076 0.5457 0.0010 -0.3562 30478TIP3 H148008 6.132 2.059 1.046 2.0791 -2.0008 2.5968 30478TIP3 H248009 6.096 2.196 1.100 -0.5395 -1.4818 -0.1973 30479TIP3 OH248010 5.104 2.589 2.609 0.0222 -0.5941 -0.2249 30479TIP3 H148011 5.090 2.609 2.516 -0.1443 -2.1073 -0.5396 30479TIP3 H248012 5.107 2.675 2.651 0.3991 0.1383 -1.6665 30480TIP3 OH248013 10.637 7.145 2.951 -0.0896 -0.6861 -0.1550 30480TIP3 H148014 10.554 7.129 2.906 -0.6028 0.7370 0.2260 30480TIP3 H248015 10.685 7.062 2.943 -1.1528 -1.2372 -1.1932 30481TIP3 OH248016 10.528 8.775 8.074 -0.1265 -0.6452 -0.4393 30481TIP3 H148017 10.620 8.747 8.080 -0.7652 -2.5847 2.9245 30481TIP3 H248018 10.480 8.696 8.050 -1.3079 -0.9963 2.6466 30482TIP3 OH248019 10.931 9.390 0.542 0.5208 0.5479 0.4160 30482TIP3 H148020 10.880 9.406 0.621 -0.5887 0.3114 -0.2153 30482TIP3 H248021 10.946 9.295 0.542 1.9786 0.7553 1.1742 30483TIP3 OH248022 4.067 0.441 12.661 0.3720 -0.1928 -0.1615 30483TIP3 H148023 4.075 0.515 12.600 2.2432 -1.1201 -1.1105 30483TIP3 H248024 4.093 0.365 12.610 -3.7802 -1.9942 0.0693 30484TIP3 OH248025 6.486 3.508 12.609 0.0407 -0.0592 0.1239 30484TIP3 H148026 6.446 3.484 12.692 0.4064 -1.4424 -0.0740 30484TIP3 H248027 6.425 3.476 12.542 0.4279 -0.2185 -0.1569 30485TIP3 OH248028 5.319 4.196 11.075 -0.1739 0.1174 0.1606 30485TIP3 H148029 5.355 4.154 11.153 -0.3784 -1.7081 -0.6934 30485TIP3 H248030 5.259 4.263 11.109 1.5185 0.9930 1.5668 30486TIP3 OH248031 8.523 1.693 10.931 -0.6135 -0.1474 -0.1959 30486TIP3 H148032 8.600 1.636 10.928 -0.4444 0.0791 -0.2181 30486TIP3 H248033 8.526 1.740 10.848 0.6726 1.7443 0.8520 30487TIP3 OH248034 0.028 10.906 9.377 0.9704 -0.4663 -0.1320 30487TIP3 H148035 0.070 10.992 9.374 1.7378 -0.8210 0.1226 30487TIP3 H248036 -0.060 10.921 9.342 1.6188 0.1156 -1.6119 30488TIP3 OH248037 10.832 1.293 3.125 0.3747 -0.2247 0.0559 30488TIP3 H148038 10.776 1.249 3.061 -0.2057 -0.1274 0.4942 30488TIP3 H248039 10.798 1.382 3.130 0.9935 0.0330 -0.1666 30489TIP3 OH248040 8.171 11.807 10.239 -0.1638 -0.3445 -0.1274 30489TIP3 H148041 8.091 11.765 10.207 -0.4906 -1.9636 2.5361 30489TIP3 H248042 8.239 11.742 10.224 -0.2845 -1.0576 2.0065 30490TIP3 OH248043 11.370 3.457 10.882 -0.6035 -0.0456 -0.9112 30490TIP3 H148044 11.406 3.479 10.968 2.6779 1.1641 -2.4378 30490TIP3 H248045 11.394 3.366 10.869 -2.8386 -0.8543 0.1539 30491TIP3 OH248046 0.518 3.858 0.859 0.1247 0.4183 -0.0667 30491TIP3 H148047 0.520 3.891 0.949 -1.3312 -0.6912 0.4147 30491TIP3 H248048 0.576 3.782 0.859 -1.2668 -0.6777 0.4382 30492TIP3 OH248049 1.294 3.047 2.071 -0.7439 -0.1307 -0.2117 30492TIP3 H148050 1.360 3.104 2.030 -0.6383 0.2573 0.4846 30492TIP3 H248051 1.307 2.962 2.028 0.4013 -0.1384 0.0976 30493TIP3 OH248052 0.752 3.777 11.228 -0.6189 0.0189 0.5426 30493TIP3 H148053 0.678 3.716 11.222 -1.6440 1.1872 0.9121 30493TIP3 H248054 0.736 3.841 11.159 -0.4148 0.7704 1.1866 30494TIP3 OH248055 9.791 5.379 1.693 0.2009 -0.1956 0.1892 30494TIP3 H148056 9.715 5.418 1.649 0.8367 -0.9056 -1.6274 30494TIP3 H248057 9.765 5.289 1.712 -0.2660 0.2485 1.8647 30495TIP3 OH248058 7.265 6.075 1.418 -0.5415 -0.0110 -0.3049 30495TIP3 H148059 7.333 6.060 1.352 -0.7507 -2.8458 0.0030 30495TIP3 H248060 7.302 6.144 1.474 -0.1468 2.0969 -2.9883 30496TIP3 OH248061 5.823 4.855 11.073 -0.7569 -0.3560 -0.3328 30496TIP3 H148062 5.784 4.889 11.153 -0.9632 1.1320 -1.0338 30496TIP3 H248063 5.914 4.884 11.077 -0.1318 -2.2527 0.4252 30497TIP3 OH248064 1.820 8.646 0.413 -0.0539 -0.7457 0.2051 30497TIP3 H148065 1.793 8.707 0.482 0.1028 -1.2047 0.6745 30497TIP3 H248066 1.774 8.678 0.334 1.2866 0.9434 0.0565 30498TIP3 OH248067 8.722 11.641 7.780 -0.0589 -0.0169 0.8003 30498TIP3 H148068 8.657 11.622 7.712 -1.1863 0.5267 1.6850 30498TIP3 H248069 8.749 11.555 7.812 1.5442 -0.3510 -1.2338 30499TIP3 OH248070 4.975 11.062 0.485 -0.2971 -0.1064 -0.0752 30499TIP3 H148071 5.071 11.069 0.484 -0.3089 0.0513 -0.1794 30499TIP3 H248072 4.958 10.977 0.524 -0.1602 0.9386 2.4797 30500TIP3 OH248073 6.311 2.331 4.314 0.3459 -0.1316 0.1987 30500TIP3 H148074 6.352 2.396 4.257 -0.1506 0.2455 0.2626 30500TIP3 H248075 6.270 2.269 4.253 1.3800 -0.7627 0.1296 30501TIP3 OH248076 9.101 6.552 1.487 -0.1939 0.6147 0.7755 30501TIP3 H148077 9.192 6.535 1.463 -0.1075 0.1682 1.3869 30501TIP3 H248078 9.054 6.475 1.456 -0.1302 0.1751 1.7216 30502TIP3 OH248079 11.686 7.408 10.841 0.6039 0.3443 -0.0729 30502TIP3 H148080 11.770 7.453 10.831 1.8112 -1.9498 -0.9442 30502TIP3 H248081 11.687 7.340 10.773 -1.1115 -0.9664 1.1263 30503TIP3 OH248082 1.877 11.499 9.362 0.0019 -0.2055 -0.5145 30503TIP3 H148083 1.840 11.582 9.391 -2.5265 -1.2040 -0.6755 30503TIP3 H248084 1.868 11.501 9.267 2.9260 0.6130 -0.8703 30504TIP3 OH248085 9.437 4.830 11.956 -0.2861 -0.1925 0.5232 30504TIP3 H148086 9.417 4.780 11.878 0.6245 -0.1026 0.2161 30504TIP3 H248087 9.507 4.780 11.999 1.2576 1.2217 -0.2429 30505TIP3 OH248088 8.354 11.339 11.813 -0.3222 0.8798 -0.1054 30505TIP3 H148089 8.436 11.353 11.861 0.1749 -1.2777 -0.2216 30505TIP3 H248090 8.351 11.411 11.750 -0.8094 3.6449 2.7692 30506TIP3 OH248091 2.265 5.426 1.227 -0.5239 0.2929 0.1741 30506TIP3 H148092 2.329 5.497 1.221 0.4644 -0.3830 1.9533 30506TIP3 H248093 2.292 5.365 1.158 0.2070 0.4411 0.3196 30507TIP3 OH248094 8.807 7.875 1.572 0.2419 -0.2449 0.0527 30507TIP3 H148095 8.770 7.922 1.497 -1.2082 -1.3444 0.0364 30507TIP3 H248096 8.780 7.928 1.648 0.0414 -0.1593 -0.0759 30508TIP3 OH248097 6.562 2.247 4.348 0.5667 -0.1317 0.2821 30508TIP3 H148098 6.470 2.247 4.371 0.4617 2.5654 0.1617 30508TIP3 H248099 6.604 2.300 4.415 1.5962 0.8000 -1.0283 30509TIP3 OH248100 8.463 6.777 2.747 -0.0656 -0.3863 0.2276 30509TIP3 H148101 8.437 6.814 2.663 0.9252 2.1490 0.9341 30509TIP3 H248102 8.546 6.731 2.729 -0.8285 -1.5319 -0.4870 30510TIP3 OH248103 4.672 0.814 1.560 0.1918 -0.2101 -0.2738 30510TIP3 H148104 4.615 0.754 1.513 -1.3775 0.4355 0.7051 30510TIP3 H248105 4.723 0.758 1.618 -0.1134 -0.7338 -0.5026 30511TIP3 OH248106 2.599 4.756 10.616 -0.0803 0.3792 0.0866 30511TIP3 H148107 2.605 4.778 10.709 2.9085 2.4214 -0.4140 30511TIP3 H248108 2.520 4.801 10.586 -2.2787 -1.9822 1.8865 30512TIP3 OH248109 10.332 6.214 4.827 -0.7140 0.1545 -0.5590 30512TIP3 H148110 10.411 6.263 4.849 -2.1221 1.3570 2.4675 30512TIP3 H248111 10.350 6.125 4.856 -0.2377 0.2861 -0.4506 30513TIP3 OH248112 6.523 1.826 2.127 -0.2485 -0.0804 -0.4296 30513TIP3 H148113 6.477 1.755 2.082 -0.6817 -0.2600 0.2785 30513TIP3 H248114 6.454 1.872 2.176 0.0361 0.7982 -0.8309 30514TIP3 OH248115 9.073 9.802 12.628 0.2619 -0.6563 -0.1787 30514TIP3 H148116 9.044 9.768 12.544 1.1329 0.7577 -1.0829 30514TIP3 H248117 9.158 9.842 12.611 0.6805 -0.7453 1.4689 30515TIP3 OH248118 9.363 3.160 10.331 -0.2131 0.3200 0.1852 30515TIP3 H148119 9.335 3.148 10.240 1.0159 1.0226 -0.3130 30515TIP3 H248120 9.410 3.079 10.352 -1.6938 -0.4312 0.6813 30516TIP3 OH248121 5.430 1.644 12.225 -0.5985 -0.7005 0.5862 30516TIP3 H148122 5.335 1.638 12.220 -0.6083 0.1904 -1.3252 30516TIP3 H248123 5.461 1.603 12.144 0.5602 0.0951 0.5931 30517TIP3 OH248124 9.252 2.565 2.578 -0.5054 0.3867 -0.4232 30517TIP3 H148125 9.164 2.576 2.541 0.0269 0.3855 -1.7446 30517TIP3 H248126 9.237 2.540 2.669 -1.9870 -3.2827 -1.4814 30518TIP3 OH248127 2.704 7.044 11.940 0.3605 0.3294 0.4666 30518TIP3 H148128 2.746 7.130 11.942 0.8899 0.0824 0.1414 30518TIP3 H248129 2.644 7.045 12.015 0.1673 1.0740 0.3158 30519TIP3 OH248130 8.624 0.940 9.261 0.2100 0.6060 -0.2616 30519TIP3 H148131 8.611 0.911 9.171 1.1621 1.0263 -0.5437 30519TIP3 H248132 8.638 0.859 9.310 -0.5025 0.3619 -0.4497 30520TIP3 OH248133 8.559 7.266 4.121 -0.2199 -0.0529 -0.3813 30520TIP3 H148134 8.490 7.329 4.141 1.1581 1.1746 0.7368 30520TIP3 H248135 8.544 7.193 4.181 -2.2342 -1.2082 -2.1416 30521TIP3 OH248136 10.079 0.686 0.801 -0.1914 0.4587 0.0061 30521TIP3 H148137 9.988 0.697 0.829 0.1886 1.4684 0.9623 30521TIP3 H248138 10.081 0.723 0.713 -0.7633 0.2137 -0.1131 30522TIP3 OH248139 7.367 2.606 2.520 -0.3986 -0.5002 -0.7011 30522TIP3 H148140 7.304 2.664 2.478 -0.6483 0.0254 0.3560 30522TIP3 H248141 7.341 2.605 2.612 2.6911 1.9386 0.3825 30523TIP3 OH248142 2.214 0.649 10.081 -0.0517 0.5238 -0.2475 30523TIP3 H148143 2.244 0.637 9.991 -0.5246 -0.1176 -0.3264 30523TIP3 H248144 2.127 0.610 10.083 0.5456 -0.8306 0.8461 30524TIP3 OH248145 11.744 10.554 0.579 -0.2150 0.0652 0.3656 30524TIP3 H148146 11.702 10.489 0.635 -1.4477 0.1918 -0.3828 30524TIP3 H248147 11.745 10.634 0.631 1.8169 -0.6436 1.5093 30525TIP3 OH248148 10.757 9.154 9.402 -0.6062 -0.2740 -0.3051 30525TIP3 H148149 10.850 9.178 9.401 -0.8205 0.6506 -2.3298 30525TIP3 H248150 10.757 9.059 9.394 0.1956 -0.1869 -1.6803 30526TIP3 OH248151 7.159 5.979 9.985 -0.1144 -0.3177 0.4210 30526TIP3 H148152 7.181 5.950 10.073 0.6779 0.8733 0.6354 30526TIP3 H248153 7.219 6.051 9.968 -0.3024 -0.4837 -1.0747 30527TIP3 OH248154 8.778 3.030 0.062 0.0112 0.1196 -0.0441 30527TIP3 H148155 8.870 3.006 0.050 -0.1766 -1.6958 1.5563 30527TIP3 H248156 8.779 3.100 0.126 0.2955 0.7101 -0.6767 30528TIP3 OH248157 5.662 6.633 11.200 -0.3980 0.6559 0.1369 30528TIP3 H148158 5.585 6.611 11.149 -0.0814 -0.1807 0.0173 30528TIP3 H248159 5.732 6.578 11.165 0.3733 1.7382 -0.0715 30529TIP3 OH248160 10.177 3.365 1.755 -0.1604 -0.3104 -0.5391 30529TIP3 H148161 10.262 3.352 1.713 0.0419 0.9806 -0.5625 30529TIP3 H248162 10.154 3.278 1.790 -0.2248 -1.3590 -3.0262 30530TIP3 OH248163 6.300 8.894 11.444 0.5375 0.4501 0.4974 30530TIP3 H148164 6.345 8.840 11.379 1.1616 0.3087 1.0334 30530TIP3 H248165 6.350 8.976 11.446 -0.4378 1.1040 -0.3548 30531TIP3 OH248166 2.448 3.526 12.035 0.4691 -0.0317 0.1846 30531TIP3 H148167 2.536 3.535 11.998 -0.3468 -0.0690 -1.8765 30531TIP3 H248168 2.399 3.475 11.970 -0.7096 -1.3029 1.9621 30532TIP3 OH248169 5.983 2.224 8.844 0.2718 0.2673 -0.0077 30532TIP3 H148170 6.020 2.244 8.930 0.8249 0.3157 -0.2545 30532TIP3 H248171 6.052 2.174 8.799 -1.0606 -2.2885 0.6026 30533TIP3 OH248172 0.483 0.989 8.975 -0.0810 0.1362 -0.4380 30533TIP3 H148173 0.567 1.020 8.941 0.9808 0.0172 1.8964 30533TIP3 H248174 0.496 0.895 8.989 0.3109 0.5141 2.2302 30534TIP3 OH248175 8.717 8.255 0.425 0.0981 0.1020 0.6562 30534TIP3 H148176 8.752 8.341 0.448 0.6899 -0.5971 2.5732 30534TIP3 H248177 8.766 8.229 0.347 -0.0261 1.4430 0.1067 30535TIP3 OH248178 11.413 6.894 3.302 0.3181 0.0678 -0.0131 30535TIP3 H148179 11.336 6.840 3.313 0.6630 -0.9200 -1.9822 30535TIP3 H248180 11.419 6.946 3.382 -1.5809 -0.8294 0.7409 30536TIP3 OH248181 9.837 11.720 9.486 0.0168 -0.6624 -0.2242 30536TIP3 H148182 9.924 11.735 9.448 -0.2294 -1.1075 -0.9843 30536TIP3 H248183 9.853 11.663 9.561 0.4573 -0.1711 0.0636 30537TIP3 OH248184 0.329 1.780 2.918 0.2396 0.4242 0.3694 30537TIP3 H148185 0.380 1.731 2.853 -0.4790 0.3505 -0.1531 30537TIP3 H248186 0.363 1.870 2.911 -1.5545 1.0305 -2.0117 30538TIP3 OH248187 5.842 5.127 9.677 0.1826 -0.5620 -0.3895 30538TIP3 H148188 5.838 5.089 9.590 0.1351 -1.4891 0.0060 30538TIP3 H248189 5.890 5.209 9.665 0.3605 -0.7816 -1.2474 30539TIP3 OH248190 8.020 6.715 10.591 0.6595 0.1407 0.0145 30539TIP3 H148191 8.007 6.779 10.520 1.1292 0.0531 -0.1555 30539TIP3 H248192 8.050 6.767 10.665 0.9805 0.1261 -0.1049 30540TIP3 OH248193 11.877 9.174 11.051 -0.2766 0.0039 -0.6344 30540TIP3 H148194 11.972 9.184 11.058 -0.5369 2.1646 0.3365 30540TIP3 H248195 11.852 9.128 11.131 -0.1815 0.4693 -0.3376 30541TIP3 OH248196 7.575 8.728 1.992 -0.0638 -0.0197 0.4323 30541TIP3 H148197 7.493 8.769 1.966 -0.3907 -2.1421 -2.3606 30541TIP3 H248198 7.643 8.783 1.954 -0.4245 -0.6581 -1.2477 30542TIP3 OH248199 6.529 0.222 2.902 -0.3024 0.0304 0.3465 30542TIP3 H148200 6.466 0.259 2.964 0.1221 3.1445 -0.8981 30542TIP3 H248201 6.483 0.223 2.818 0.6149 0.1158 -0.1622 30543TIP3 OH248202 2.496 11.513 8.401 -0.0475 0.0546 0.1688 30543TIP3 H148203 2.572 11.476 8.356 -0.3355 0.0137 -0.2950 30543TIP3 H248204 2.508 11.608 8.394 0.7756 0.0769 1.5019 30544TIP3 OH248205 5.067 5.739 11.814 -0.3600 -0.2363 -0.1963 30544TIP3 H148206 5.107 5.770 11.896 -0.3882 0.1307 -0.3235 30544TIP3 H248207 5.054 5.818 11.762 0.8938 -0.5969 -1.1142 30545TIP3 OH248208 3.432 10.734 1.312 -0.4849 0.0661 -0.2267 30545TIP3 H148209 3.479 10.785 1.378 0.0085 0.0591 -0.5632 30545TIP3 H248210 3.478 10.754 1.230 0.0800 -1.3336 -0.2803 30546TIP3 OH248211 4.820 1.847 11.091 0.1754 0.0109 0.6359 30546TIP3 H148212 4.778 1.771 11.051 0.9105 -0.1730 0.1869 30546TIP3 H248213 4.772 1.862 11.172 -0.7488 -0.1904 0.1408 30547TIP3 OH248214 9.209 11.032 9.905 -0.2441 0.7237 -0.1901 30547TIP3 H148215 9.253 10.982 9.974 -0.7253 -0.0019 -0.3986 30547TIP3 H248216 9.257 11.115 9.902 1.1276 -0.0393 -0.4158 30548TIP3 OH248217 11.237 7.441 9.675 0.3639 -0.1898 -0.2513 30548TIP3 H148218 11.177 7.373 9.704 0.8994 -0.6723 -0.2621 30548TIP3 H248219 11.196 7.523 9.703 -0.5068 -0.4812 -0.6341 30549TIP3 OH248220 3.030 3.001 0.877 -0.1031 0.2826 -0.3324 30549TIP3 H148221 2.989 3.078 0.837 1.8170 0.6774 -1.6450 30549TIP3 H248222 3.102 2.978 0.818 0.5613 -1.3644 1.0369 30550TIP3 OH248223 5.007 11.501 3.085 0.1885 -0.0520 0.2606 30550TIP3 H148224 5.091 11.543 3.066 1.3352 -1.0479 2.7351 30550TIP3 H248225 4.980 11.537 3.169 -1.9132 0.2108 -0.4404 30551TIP3 OH248226 5.280 11.760 3.323 -0.6898 0.0784 0.1319 30551TIP3 H148227 5.321 11.839 3.288 3.0910 -2.1548 -1.0714 30551TIP3 H248228 5.311 11.755 3.413 -1.6415 0.3669 0.4846 30552TIP3 OH248229 8.946 10.431 1.325 -0.1219 -0.3665 -0.2619 30552TIP3 H148230 9.004 10.435 1.250 -0.1816 0.5492 -0.2708 30552TIP3 H248231 8.881 10.500 1.310 -1.4301 -1.5661 -0.4170 30553TIP3 OH248232 11.786 0.080 9.846 -0.0759 -0.6064 -0.4148 30553TIP3 H148233 11.791 -0.008 9.810 -1.6926 -0.1854 -1.8217 30553TIP3 H248234 11.693 0.104 9.838 0.5809 1.8648 -1.6935 30554TIP3 OH248235 5.359 5.630 10.220 0.3638 -0.9361 0.1909 30554TIP3 H148236 5.327 5.586 10.141 -1.6199 -0.0062 0.4205 30554TIP3 H248237 5.433 5.577 10.248 -0.3971 -2.6884 -0.9212 30555TIP3 OH248238 6.519 0.725 9.144 -0.2689 -0.3464 0.1907 30555TIP3 H148239 6.597 0.671 9.133 -0.2549 -0.3967 0.5309 30555TIP3 H248240 6.548 0.813 9.123 -0.5644 -0.6180 -1.5145 30556TIP3 OH248241 0.415 3.106 12.450 0.3393 -0.4986 0.0263 30556TIP3 H148242 0.509 3.106 12.432 0.3413 -0.3387 0.0320 30556TIP3 H248243 0.394 3.016 12.474 0.9039 -0.1325 2.0994 30557TIP3 OH248244 4.584 1.179 9.954 -0.2982 0.5251 0.5251 30557TIP3 H148245 4.676 1.192 9.930 -0.7215 2.8858 -0.0899 30557TIP3 H248246 4.581 1.198 10.048 -0.2443 1.1291 0.4113 30558TIP3 OH248247 5.607 1.107 11.662 0.7978 -0.3549 0.1561 30558TIP3 H148248 5.645 1.020 11.673 0.9974 -0.3325 -0.3303 30558TIP3 H248249 5.660 1.149 11.594 -0.5199 -0.5906 -1.0854 30559TIP3 OH248250 9.893 1.132 12.720 0.5152 0.2354 0.3632 30559TIP3 H148251 9.976 1.090 12.695 0.5143 0.5412 -0.1654 30559TIP3 H248252 9.832 1.059 12.731 0.7016 0.0490 0.1675 30560TIP3 OH248253 10.943 4.573 8.745 0.1116 -0.2585 0.3560 30560TIP3 H148254 11.006 4.645 8.739 0.3772 -0.5151 0.0397 30560TIP3 H248255 10.861 4.610 8.713 0.7075 -0.6434 -1.7604 30561TIP3 OH248256 6.313 8.531 9.492 0.7429 -0.3208 0.2665 30561TIP3 H148257 6.226 8.490 9.493 -0.4862 2.0798 1.1552 30561TIP3 H248258 6.350 8.511 9.578 0.1083 0.4688 0.7362 30562TIP3 OH248259 1.770 0.158 1.922 0.3917 0.4233 0.7467 30562TIP3 H148260 1.748 0.065 1.929 1.1429 -0.0385 -1.7743 30562TIP3 H248261 1.686 0.202 1.910 0.0066 0.1333 2.2300 30563TIP3 OH248262 9.912 2.695 2.434 -0.2419 -0.4514 0.7189 30563TIP3 H148263 9.858 2.774 2.436 -0.1956 -0.3054 -1.2767 30563TIP3 H248264 10.000 2.726 2.456 -0.0747 0.2354 -0.7921 30564TIP3 OH248265 5.020 0.024 10.378 0.0580 0.4475 -0.0052 30564TIP3 H148266 5.013 -0.049 10.438 -0.1941 -0.3898 -1.0213 30564TIP3 H248267 4.981 0.098 10.425 -2.4773 -0.7486 -0.0700 30565TIP3 OH248268 2.166 3.375 4.068 0.3577 -0.0228 -0.3673 30565TIP3 H148269 2.163 3.373 4.164 0.7286 -0.5573 -0.3645 30565TIP3 H248270 2.082 3.415 4.043 -0.0513 -0.5303 0.1593 30566TIP3 OH248271 9.042 3.089 0.086 -0.4208 -0.0437 0.0814 30566TIP3 H148272 9.039 3.099 0.181 -0.6387 -1.5875 0.2669 30566TIP3 H248273 9.110 3.023 0.071 -1.5888 -1.1263 -0.6803 30567TIP3 OH248274 3.449 4.254 4.183 0.1691 0.1146 -0.2993 30567TIP3 H148275 3.521 4.200 4.217 0.7156 0.2265 -1.2246 30567TIP3 H248276 3.492 4.337 4.158 -0.4066 0.4376 -0.2242 30568TIP3 OH248277 1.082 9.625 0.631 0.7172 -0.3570 -0.8133 30568TIP3 H148278 1.062 9.656 0.543 0.3405 1.8317 -0.0188 30568TIP3 H248279 1.173 9.649 0.646 1.1498 -1.7962 -1.0038 30569TIP3 OH248280 8.351 4.947 0.377 -0.7908 -0.4617 0.9356 30569TIP3 H148281 8.372 4.993 0.296 -0.6798 -1.8009 0.1680 30569TIP3 H248282 8.321 5.015 0.437 -0.3460 0.6243 -0.0489 30570TIP3 OH248283 6.251 0.144 1.514 0.4821 0.5093 0.2723 30570TIP3 H148284 6.191 0.121 1.585 2.1535 -1.8550 1.0485 30570TIP3 H248285 6.200 0.130 1.435 -0.7272 1.0064 0.9303 30571TIP3 OH248286 7.226 8.582 0.903 -0.3688 0.0911 0.7096 30571TIP3 H148287 7.229 8.487 0.908 -0.0665 0.0431 -0.2826 30571TIP3 H248288 7.286 8.612 0.971 0.7080 -0.4511 0.0227 30572TIP3 OH248289 6.496 11.000 4.170 0.5069 -0.2843 -0.4748 30572TIP3 H148290 6.478 10.921 4.120 0.9298 -1.3569 1.0089 30572TIP3 H248291 6.415 11.017 4.218 0.4133 0.2032 -0.7981 30573TIP3 OH248292 1.032 4.360 4.615 0.3983 0.1169 -0.9033 30573TIP3 H148293 0.940 4.334 4.607 0.4359 0.2123 -1.8640 30573TIP3 H248294 1.048 4.368 4.709 -0.5749 0.0959 -0.7309 30574TIP3 OH248295 6.382 6.850 10.885 0.2541 0.8002 -0.0784 30574TIP3 H148296 6.357 6.763 10.917 0.7847 1.9887 4.1167 30574TIP3 H248297 6.299 6.897 10.879 0.2558 1.0477 1.4199 30575TIP3 OH248298 8.949 5.453 3.002 0.1500 0.4821 -0.5402 30575TIP3 H148299 8.887 5.519 2.971 -0.7038 -0.5555 -1.1099 30575TIP3 H248300 8.991 5.494 3.078 0.0084 1.8578 -1.1794 30576TIP3 OH248301 9.385 2.130 8.623 -0.0591 -0.2534 -0.0199 30576TIP3 H148302 9.439 2.052 8.635 0.9298 -0.0398 -2.4487 30576TIP3 H248303 9.405 2.159 8.534 -0.7063 2.5549 0.6520 30577TIP3 OH248304 3.011 6.992 3.908 0.3418 -0.1569 -0.0386 30577TIP3 H148305 3.106 7.006 3.905 0.4436 -0.9177 -1.1992 30577TIP3 H248306 2.995 6.954 3.994 0.9244 1.0198 0.6066 30578TIP3 OH248307 7.503 0.789 9.951 0.4396 0.4664 0.6016 30578TIP3 H148308 7.419 0.798 9.995 0.9711 -1.6724 2.2186 30578TIP3 H248309 7.546 0.716 9.995 2.2847 0.1161 -1.5838 30579TIP3 OH248310 4.706 1.037 7.991 -0.4129 0.1499 0.0374 30579TIP3 H148311 4.651 0.961 8.010 -1.6661 1.0643 0.2106 30579TIP3 H248312 4.775 1.003 7.933 -0.3140 -1.3154 0.9767 30580TIP3 OH248313 4.481 0.226 0.514 0.3851 0.2229 0.1892 30580TIP3 H148314 4.466 0.196 0.603 -0.6043 1.4526 0.4659 30580TIP3 H248315 4.543 0.163 0.477 -2.4035 -2.7950 0.3121 30581TIP3 OH248316 5.486 11.614 3.869 -0.0789 -0.4169 -0.1397 30581TIP3 H148317 5.510 11.539 3.815 -0.6388 1.4439 -3.1753 30581TIP3 H248318 5.402 11.591 3.908 0.9918 -2.3494 1.1910 30582TIP3 OH248319 3.273 9.054 12.790 0.1768 0.9957 -0.6879 30582TIP3 H148320 3.291 8.966 12.758 -0.1490 0.9768 -0.8269 30582TIP3 H248321 3.354 9.102 12.777 -0.1718 1.2116 -2.3018 30583TIP3 OH248322 10.505 7.987 10.134 0.0110 0.7382 -0.0073 30583TIP3 H148323 10.517 8.068 10.183 1.4894 2.2657 -2.6694 30583TIP3 H248324 10.594 7.952 10.124 -0.5169 -0.8226 0.3622 30584TIP3 OH248325 2.136 9.496 0.121 0.0348 0.5133 -0.1757 30584TIP3 H148326 2.091 9.537 0.048 0.5710 -0.0323 -0.8178 30584TIP3 H248327 2.149 9.405 0.094 2.1638 0.8201 -0.3086 30585TIP3 OH248328 11.449 2.170 3.341 -0.1985 0.4294 -0.7231 30585TIP3 H148329 11.485 2.230 3.406 -0.1683 0.1067 -0.4422 30585TIP3 H248330 11.493 2.194 3.260 -0.6778 1.2391 -0.7565 30586TIP3 OH248331 2.625 9.440 10.960 -0.1567 0.3561 -0.4399 30586TIP3 H148332 2.602 9.473 11.047 -0.5682 -1.5185 0.2077 30586TIP3 H248333 2.711 9.476 10.943 0.9396 -0.9988 1.7621 30587TIP3 OH248334 5.210 6.401 11.860 0.2133 -0.0280 -0.3679 30587TIP3 H148335 5.181 6.466 11.796 -0.9939 -0.9695 -0.8064 30587TIP3 H248336 5.304 6.391 11.843 0.2473 0.9867 -0.8363 30588TIP3 OH248337 3.083 10.124 3.725 0.1479 -0.2255 0.6303 30588TIP3 H148338 3.175 10.128 3.749 -0.1058 1.8330 1.4258 30588TIP3 H248339 3.064 10.209 3.686 -1.4167 -0.6347 0.4172 30589TIP3 OH248340 3.892 8.949 3.719 0.0843 0.2353 0.3212 30589TIP3 H148341 3.902 8.913 3.631 1.9083 -1.3699 1.0906 30589TIP3 H248342 3.897 9.044 3.708 2.2423 0.0193 -1.1608 30590TIP3 OH248343 1.310 11.250 10.969 0.1384 -0.7135 -0.1546 30590TIP3 H148344 1.233 11.249 11.026 0.0959 -0.4859 -0.2090 30590TIP3 H248345 1.385 11.245 11.029 0.1267 0.5126 -0.0176 30591TIP3 OH248346 5.155 11.386 9.835 0.2626 -0.0211 0.8326 30591TIP3 H148347 5.069 11.350 9.855 0.7704 -1.2268 0.9576 30591TIP3 H248348 5.210 11.309 9.820 1.8381 0.6149 2.9219 30592TIP3 OH248349 2.582 7.203 3.046 -0.0884 0.2910 -0.4747 30592TIP3 H148350 2.577 7.288 3.090 -0.6230 0.9648 -1.7661 30592TIP3 H248351 2.523 7.212 2.970 0.0253 -1.1538 -0.7607 30593TIP3 OH248352 8.565 6.260 10.062 0.3261 -0.1577 0.3058 30593TIP3 H148353 8.510 6.234 10.135 0.8523 -0.1052 0.7296 30593TIP3 H248354 8.562 6.355 10.061 -2.2194 -0.1525 -1.7250 30594TIP3 OH248355 1.584 1.701 8.499 0.5805 -0.2928 -0.2379 30594TIP3 H148356 1.533 1.771 8.539 1.3935 0.1535 0.0324 30594TIP3 H248357 1.675 1.729 8.508 0.9889 -1.8386 0.7562 30595TIP3 OH248358 7.578 2.082 8.271 0.7560 -0.6865 0.2853 30595TIP3 H148359 7.518 2.072 8.345 1.6733 -0.0350 1.1430 30595TIP3 H248360 7.564 2.171 8.241 0.4926 -0.9023 -0.2396 30596TIP3 OH248361 10.401 9.400 4.601 -0.5453 0.5513 0.0528 30596TIP3 H148362 10.374 9.479 4.648 -0.5455 0.4542 0.2161 30596TIP3 H248363 10.412 9.334 4.669 2.1788 1.1093 0.2618 30597TIP3 OH248364 6.045 9.837 4.162 -0.0185 0.3464 -0.6448 30597TIP3 H148365 6.033 9.756 4.114 0.1624 0.1786 -0.4062 30597TIP3 H248366 6.130 9.828 4.205 -0.5659 0.1306 0.4178 30598TIP3 OH248367 7.238 3.414 12.076 -0.3183 -0.8196 -0.6409 30598TIP3 H148368 7.253 3.369 12.159 0.0438 -0.0861 -0.3001 30598TIP3 H248369 7.246 3.345 12.010 -0.3861 -1.3703 -0.0886 30599TIP3 OH248370 4.337 11.743 11.921 0.1297 -0.1133 -0.0063 30599TIP3 H148371 4.314 11.811 11.858 0.6591 -0.3272 -0.4432 30599TIP3 H248372 4.399 11.687 11.874 -1.0091 -1.4463 0.0274 30600TIP3 OH248373 8.696 2.988 8.265 0.5270 0.2647 -0.8350 30600TIP3 H148374 8.650 3.071 8.273 -1.0768 -0.6929 0.3116 30600TIP3 H248375 8.716 2.980 8.172 -0.4721 1.3177 -1.1555 30601TIP3 OH248376 11.475 10.158 2.954 -0.4354 0.1152 0.0296 30601TIP3 H148377 11.506 10.249 2.951 -1.8504 0.6699 0.8368 30601TIP3 H248378 11.554 10.105 2.962 0.3301 1.4236 1.6823 30602TIP3 OH248379 4.411 8.112 9.819 -0.4775 0.0344 0.4417 30602TIP3 H148380 4.402 8.045 9.750 -1.8976 1.1582 -0.5361 30602TIP3 H248381 4.487 8.084 9.870 -2.3533 -3.6334 1.5644 30603TIP3 OH248382 8.382 2.316 12.158 -0.2060 0.2766 -0.2861 30603TIP3 H148383 8.295 2.276 12.159 0.2080 -0.6743 -1.1234 30603TIP3 H248384 8.438 2.252 12.201 0.5592 -0.3171 -2.0821 30604TIP3 OH248385 1.882 8.614 10.777 -0.7467 -0.2762 -0.3232 30604TIP3 H148386 1.911 8.645 10.691 -0.1073 2.7653 0.8502 30604TIP3 H248387 1.924 8.528 10.787 0.7398 0.1551 -2.2709 30605TIP3 OH248388 3.041 10.148 1.521 0.0244 0.2811 0.1031 30605TIP3 H148389 3.037 10.101 1.605 -0.3011 -0.1848 -0.1680 30605TIP3 H248390 3.063 10.081 1.457 -1.2772 0.3122 -0.4135 30606TIP3 OH248391 11.816 7.427 9.654 0.2049 0.3113 0.2281 30606TIP3 H148392 11.780 7.508 9.616 -0.4379 1.4036 2.9170 30606TIP3 H248393 11.739 7.375 9.677 0.5818 -0.4150 -0.1151 30607TIP3 OH248394 8.436 1.663 12.637 -0.6551 0.2320 -0.0159 30607TIP3 H148395 8.462 1.640 12.548 -0.6676 -0.3348 0.1200 30607TIP3 H248396 8.440 1.580 12.685 -1.3328 0.3978 0.3440 30608TIP3 OH248397 9.591 0.959 2.210 0.4362 -0.7782 -0.6459 30608TIP3 H148398 9.596 0.869 2.243 -0.6283 -1.5145 -2.3316 30608TIP3 H248399 9.577 0.949 2.116 1.2498 1.1882 -1.0289 30609TIP3 OH248400 8.026 10.180 12.100 0.2444 0.0336 0.1440 30609TIP3 H148401 7.965 10.108 12.114 -0.5860 0.3206 -1.6895 30609TIP3 H248402 8.105 10.138 12.066 0.2307 -0.1322 0.3176 30610TIP3 OH248403 11.191 9.365 12.903 -0.0212 -0.3371 -0.1485 30610TIP3 H148404 11.176 9.387 12.811 0.1043 0.3728 -0.0077 30610TIP3 H248405 11.143 9.284 12.917 -0.6124 -0.0805 -0.6681 30611TIP3 OH248406 11.892 1.798 9.713 -0.0424 0.3768 0.6337 30611TIP3 H148407 11.847 1.863 9.659 -0.3127 0.7085 1.2428 30611TIP3 H248408 11.823 1.757 9.765 0.1776 -0.1257 0.5340 30612TIP3 OH248409 6.539 2.503 3.880 0.0666 0.1593 0.1689 30612TIP3 H148410 6.613 2.463 3.835 0.8596 -0.3696 1.8566 30612TIP3 H248411 6.569 2.592 3.900 -0.2250 0.3414 -0.1842 30613TIP3 OH248412 0.530 5.629 0.165 0.1611 0.1079 -0.0058 30613TIP3 H148413 0.499 5.538 0.165 -1.6708 0.6860 -1.4254 30613TIP3 H248414 0.451 5.682 0.154 1.3546 1.8275 -0.7850 30614TIP3 OH248415 9.319 0.162 1.559 -0.0621 0.2243 -0.1531 30614TIP3 H148416 9.372 0.162 1.638 0.0255 0.2735 -0.2125 30614TIP3 H248417 9.373 0.205 1.493 -0.1238 0.1582 -0.2475 30615TIP3 OH248418 5.871 4.607 8.935 0.1670 -0.7672 0.3577 30615TIP3 H148419 5.789 4.563 8.954 0.3600 -1.0911 0.4592 30615TIP3 H248420 5.879 4.674 9.002 -1.5932 1.4857 -1.5129 30616TIP3 OH248421 10.134 3.917 0.968 0.0876 0.0677 0.4954 30616TIP3 H148422 10.160 3.826 0.951 -0.7512 -0.0745 -0.1090 30616TIP3 H248423 10.069 3.936 0.900 -0.2047 0.9147 0.9999 30617TIP3 OH248424 9.277 6.213 1.222 0.0244 -0.1172 -0.2734 30617TIP3 H148425 9.342 6.155 1.261 -0.1536 -0.0159 0.1800 30617TIP3 H248426 9.284 6.198 1.128 0.0663 -0.7750 -0.1646 30618TIP3 OH248427 11.484 9.174 9.281 -0.0103 -0.3856 0.1242 30618TIP3 H148428 11.464 9.237 9.350 0.5967 -0.6347 0.5327 30618TIP3 H248429 11.509 9.094 9.328 3.5149 0.3479 -0.2715 30619TIP3 OH248430 9.976 2.409 9.200 -0.1282 0.5058 -0.7352 30619TIP3 H148431 9.959 2.449 9.285 -0.7677 -0.1950 -0.5224 30619TIP3 H248432 9.928 2.326 9.202 1.6518 -0.5701 -0.9359 30620TIP3 OH248433 10.398 4.832 11.818 0.1594 -0.3843 -0.3463 30620TIP3 H148434 10.319 4.871 11.779 -0.9320 -1.0075 1.1298 30620TIP3 H248435 10.370 4.804 11.905 1.1681 -3.4846 -0.8999 30621TIP3 OH248436 6.385 9.488 8.389 -0.7013 -0.2259 -0.0617 30621TIP3 H148437 6.441 9.551 8.432 -0.3871 -0.6420 0.1422 30621TIP3 H248438 6.398 9.504 8.295 0.4052 -0.8635 -0.0372 30622TIP3 OH248439 1.755 11.213 4.179 -0.2628 0.1695 -0.3329 30622TIP3 H148440 1.757 11.137 4.237 -0.6959 0.4812 0.1000 30622TIP3 H248441 1.723 11.284 4.234 -1.2898 0.3319 -1.1082 30623TIP3 OH248442 4.060 6.211 0.647 0.6048 0.0173 -0.6382 30623TIP3 H148443 4.057 6.306 0.660 0.8981 -0.3339 2.7381 30623TIP3 H248444 3.973 6.180 0.670 0.4808 -0.5782 -1.8001 30624TIP3 OH248445 11.517 5.333 1.840 0.5961 0.2018 -0.0312 30624TIP3 H148446 11.528 5.238 1.842 0.8319 0.2332 0.8264 30624TIP3 H248447 11.494 5.356 1.930 -1.4844 0.7363 -0.6598 30625TIP3 OH248448 5.693 5.646 11.090 -0.1120 0.0400 -0.2813 30625TIP3 H148449 5.624 5.693 11.138 -0.1115 0.2875 -0.5207 30625TIP3 H248450 5.659 5.637 11.001 0.3401 0.5488 -0.5138 30626TIP3 OH248451 3.714 6.372 9.098 0.4796 -0.5061 0.2934 30626TIP3 H148452 3.739 6.459 9.066 -0.3895 1.5293 4.4446 30626TIP3 H248453 3.630 6.354 9.056 -0.5770 1.9383 1.1651 30627TIP3 OH248454 3.824 5.037 8.566 -0.1536 -0.2580 -0.4036 30627TIP3 H148455 3.917 5.059 8.553 0.8578 -2.5687 1.9778 30627TIP3 H248456 3.823 4.943 8.580 -2.6959 -0.1276 0.9397 30628TIP3 OH248457 4.206 5.805 11.161 0.0191 0.0049 0.1483 30628TIP3 H148458 4.148 5.874 11.127 -0.1529 0.0474 0.5283 30628TIP3 H248459 4.156 5.724 11.149 0.7692 -0.2450 -1.5995 30629TIP3 OH248460 10.814 2.045 9.784 -0.3816 0.9022 -0.2128 30629TIP3 H148461 10.822 2.013 9.874 -1.3832 -0.0522 -0.4362 30629TIP3 H248462 10.721 2.066 9.775 -0.0643 2.1816 -0.6566 30630TIP3 OH248463 8.055 3.819 2.648 -0.3110 0.2148 0.0606 30630TIP3 H148464 8.012 3.905 2.649 0.3461 0.5515 0.7858 30630TIP3 H248465 8.016 3.772 2.722 0.0331 0.2556 0.2708 30631TIP3 OH248466 6.102 3.760 11.371 0.0846 -0.4375 -0.7792 30631TIP3 H148467 6.114 3.840 11.422 -0.3921 -1.1113 0.4321 30631TIP3 H248468 6.060 3.790 11.290 0.2114 0.5788 -0.4851 30632TIP3 OH248469 10.026 2.983 4.790 0.0072 -0.3997 0.3239 30632TIP3 H148470 10.055 3.069 4.760 -0.3336 -1.2014 -2.6499 30632TIP3 H248471 9.937 2.998 4.823 0.3567 0.5397 0.8811 30633TIP3 OH248472 0.611 9.684 1.131 0.2660 0.0293 0.2440 30633TIP3 H148473 0.648 9.766 1.163 0.0866 0.5250 -0.7911 30633TIP3 H248474 0.542 9.663 1.194 0.0689 0.8595 0.3154 30634TIP3 OH248475 1.705 0.655 9.600 0.7039 -0.0644 0.1817 30634TIP3 H148476 1.734 0.743 9.573 -1.2656 0.2903 -0.9947 30634TIP3 H248477 1.622 0.670 9.645 1.5772 -1.1389 2.2564 30635TIP3 OH248478 0.747 1.908 2.964 0.3597 -0.3217 0.4353 30635TIP3 H148479 0.807 1.867 3.026 -2.2494 -1.9165 2.0879 30635TIP3 H248480 0.683 1.840 2.944 0.0555 0.6924 -2.7182 30636TIP3 OH248481 7.188 2.667 10.850 0.7461 0.4481 0.1946 30636TIP3 H148482 7.227 2.749 10.879 2.2330 -0.6782 1.6079 30636TIP3 H248483 7.127 2.643 10.920 0.3112 0.3553 -0.2132 30637TIP3 OH248484 9.087 11.222 12.349 0.2792 -0.3498 0.2661 30637TIP3 H148485 9.087 11.264 12.263 1.6034 1.6265 1.1703 30637TIP3 H248486 9.074 11.293 12.411 -1.6227 -1.8652 1.7185 30638TIP3 OH248487 1.644 3.684 3.238 0.1151 0.1326 -0.5438 30638TIP3 H148488 1.630 3.688 3.333 -0.4009 -0.4384 -0.5948 30638TIP3 H248489 1.598 3.761 3.204 -0.8387 -0.3874 -0.4587 30639TIP3 OH248490 9.794 3.995 11.425 -0.3605 0.5241 -0.3532 30639TIP3 H148491 9.787 3.959 11.514 -2.5107 -0.5938 -0.8940 30639TIP3 H248492 9.737 4.072 11.426 -2.1486 -0.7183 -1.2629 30640TIP3 OH248493 10.338 5.340 10.452 -0.1276 -0.3286 0.3798 30640TIP3 H148494 10.302 5.337 10.541 -1.5544 2.1892 -0.0119 30640TIP3 H248495 10.335 5.433 10.429 1.0081 -0.8236 -2.0045 30641TIP3 OH248496 7.178 11.799 2.675 -0.2076 -0.0300 -0.2644 30641TIP3 H148497 7.171 11.764 2.586 1.7262 -0.5677 -0.2598 30641TIP3 H248498 7.143 11.888 2.669 -2.5817 -0.9379 -0.9149 30642TIP3 OH248499 3.022 8.421 4.062 0.6696 -0.0046 0.1588 30642TIP3 H148500 3.026 8.516 4.053 1.4121 -0.0384 0.0619 30642TIP3 H248501 3.054 8.387 3.978 -0.0421 -0.3393 0.0219 30643TIP3 OH248502 3.291 3.758 4.203 -0.0363 0.1319 0.2442 30643TIP3 H148503 3.275 3.678 4.154 0.2217 -1.5557 2.7248 30643TIP3 H248504 3.386 3.772 4.196 0.2101 -0.8756 1.3034 30644TIP3 OH248505 8.219 10.637 9.665 0.2443 -0.1285 0.0456 30644TIP3 H148506 8.299 10.585 9.651 -0.5831 -1.7767 1.0188 30644TIP3 H248507 8.227 10.668 9.756 -0.5996 -1.0605 0.4533 30645TIP3 OH248508 8.969 7.405 10.280 -0.5884 0.2618 0.0768 30645TIP3 H148509 9.053 7.395 10.237 -0.3131 -1.5379 0.9480 30645TIP3 H248510 8.940 7.493 10.256 -0.0950 -0.3272 -3.0926 30646TIP3 OH248511 0.642 10.607 3.065 -0.1983 0.5223 0.3114 30646TIP3 H148512 0.563 10.564 3.032 -0.0374 1.9275 -2.0996 30646TIP3 H248513 0.648 10.577 3.156 -3.0196 -0.2935 0.3451 30647TIP3 OH248514 3.956 4.471 12.452 -0.0573 -0.7973 0.7905 30647TIP3 H148515 3.922 4.463 12.363 -0.8799 0.8379 0.9171 30647TIP3 H248516 4.043 4.508 12.441 -0.6765 0.7018 0.6839 30648TIP3 OH248517 3.989 6.392 3.002 -0.2416 -0.1399 -0.1345 30648TIP3 H148518 3.990 6.361 3.092 1.9115 0.6107 0.1514 30648TIP3 H248519 3.919 6.341 2.960 -2.2361 0.4593 2.2350 30649TIP3 OH248520 9.713 0.076 1.889 -1.0673 0.3871 -0.1358 30649TIP3 H148521 9.640 0.093 1.829 -0.3333 1.1082 -0.8634 30649TIP3 H248522 9.777 0.144 1.868 -0.4363 0.1381 0.9070 30650TIP3 OH248523 10.484 9.143 1.605 -0.0244 0.0782 -0.5193 30650TIP3 H148524 10.412 9.201 1.584 1.4983 2.1710 -0.2484 30650TIP3 H248525 10.524 9.179 1.684 2.5659 0.2992 -1.7953 30651TIP3 OH248526 9.049 4.877 1.496 0.4786 0.4699 -0.2867 30651TIP3 H148527 9.127 4.824 1.509 0.8109 1.3792 1.8476 30651TIP3 H248528 8.977 4.815 1.496 1.0789 -0.2430 -0.8463 30652TIP3 OH248529 6.150 3.831 1.933 0.1332 -0.4955 0.2960 30652TIP3 H148530 6.214 3.882 1.884 -1.0348 -1.0621 -1.9294 30652TIP3 H248531 6.194 3.811 2.016 1.8737 1.2143 -0.1497 30653TIP3 OH248532 10.893 9.383 8.779 0.0051 -0.6708 0.4765 30653TIP3 H148533 10.804 9.412 8.759 0.6768 2.5086 1.5185 30653TIP3 H248534 10.897 9.380 8.874 1.3823 0.8174 0.5203 30654TIP3 OH248535 3.855 9.581 12.590 0.8964 0.2871 -0.4864 30654TIP3 H148536 3.937 9.533 12.582 0.8113 -0.1244 0.8725 30654TIP3 H248537 3.876 9.669 12.557 2.1022 0.4057 0.5202 30655TIP3 OH248538 6.740 10.346 3.297 0.5609 -0.1059 -0.3890 30655TIP3 H148539 6.797 10.357 3.373 0.2736 0.6086 -0.2739 30655TIP3 H248540 6.651 10.357 3.331 0.3905 -0.5141 -0.6963 30656TIP3 OH248541 6.294 3.209 0.417 1.1315 -0.0395 0.5992 30656TIP3 H148542 6.226 3.142 0.429 1.6713 -0.6490 0.3158 30656TIP3 H248543 6.245 3.289 0.396 0.5127 -0.5634 -0.0290 30657TIP3 OH248544 8.523 7.937 0.518 -0.1593 0.5745 -0.9728 30657TIP3 H148545 8.477 7.890 0.587 -0.8246 1.4262 -0.8265 30657TIP3 H248546 8.592 7.876 0.490 -1.2494 -0.6661 -1.0829 30658TIP3 OH248547 10.457 8.260 3.335 0.2973 -0.0573 -0.4035 30658TIP3 H148548 10.479 8.228 3.248 -1.2843 0.3799 -1.0050 30658TIP3 H248549 10.435 8.181 3.385 0.7342 -0.2669 -0.5396 30659TIP3 OH248550 10.983 4.656 2.700 0.1859 -0.8720 -0.5302 30659TIP3 H148551 10.966 4.566 2.728 3.1990 -0.7800 2.1031 30659TIP3 H248552 11.024 4.647 2.614 1.1184 -2.1071 0.0230 30660TIP3 OH248553 4.202 10.220 11.790 -0.3808 0.0031 -0.2454 30660TIP3 H148554 4.253 10.242 11.712 0.3211 -0.6233 0.0269 30660TIP3 H248555 4.229 10.131 11.812 -0.9678 -0.0218 0.4010 30661TIP3 OH248556 4.935 9.353 9.613 -0.1555 -0.6066 0.2796 30661TIP3 H148557 4.845 9.355 9.580 -0.0094 -0.1509 -0.1132 30661TIP3 H248558 4.952 9.443 9.641 0.0165 -0.8010 0.8109 30662TIP3 OH248559 0.955 3.524 0.379 0.1629 -0.0051 0.3510 30662TIP3 H148560 1.024 3.579 0.416 0.4846 -0.5627 0.5809 30662TIP3 H248561 0.877 3.580 0.381 0.5848 0.6095 0.1454 30663TIP3 OH248562 0.189 2.033 0.349 0.3155 -0.2065 0.1381 30663TIP3 H148563 0.252 2.009 0.416 2.1001 -0.8465 -1.6451 30663TIP3 H248564 0.188 2.129 0.349 2.3634 -0.1479 -0.6826 30664TIP3 OH248565 4.166 6.763 2.564 -0.1000 0.2295 -0.2905 30664TIP3 H148566 4.091 6.785 2.509 0.8383 -0.9410 -2.1546 30664TIP3 H248567 4.236 6.743 2.502 2.1208 2.2696 1.3762 30665TIP3 OH248568 9.000 11.656 8.045 -0.1176 -0.6236 -0.2015 30665TIP3 H148569 9.049 11.601 8.105 1.2291 1.5529 0.8423 30665TIP3 H248570 9.057 11.666 7.969 -0.0648 -0.2066 -0.1131 30666TIP3 OH248571 3.691 5.795 1.185 -0.4897 -0.2699 0.2166 30666TIP3 H148572 3.705 5.888 1.171 -3.8879 0.5771 1.4621 30666TIP3 H248573 3.689 5.784 1.280 2.2343 -2.1365 0.1634 30667TIP3 OH248574 0.076 2.653 3.093 0.0038 0.1679 -0.2428 30667TIP3 H148575 0.152 2.663 3.035 0.7846 -1.2139 0.4984 30667TIP3 H248576 0.104 2.694 3.176 -0.6008 0.9114 -0.3912 30668TIP3 OH248577 10.029 4.992 9.767 -0.5802 -0.6208 -0.2221 30668TIP3 H148578 10.094 4.993 9.837 2.4115 -1.4560 -2.7533 30668TIP3 H248579 9.990 4.905 9.772 2.2946 -2.1283 -1.6891 30669TIP3 OH248580 0.990 9.004 10.043 -0.4346 -0.1260 -0.5947 30669TIP3 H148581 1.054 9.074 10.031 -0.4538 -0.1101 -0.6026 30669TIP3 H248582 0.936 9.032 10.116 1.6032 -1.6034 1.6337 30670TIP3 OH248583 8.100 11.875 9.444 -0.4617 0.2108 -0.3419 30670TIP3 H148584 8.141 11.957 9.471 2.1666 -0.8905 -0.5963 30670TIP3 H248585 8.037 11.855 9.513 -0.1668 1.7446 0.4092 30671TIP3 OH248586 6.075 3.831 0.136 0.0711 0.0101 -0.2641 30671TIP3 H148587 6.146 3.836 0.200 -0.2258 -0.2698 0.0926 30671TIP3 H248588 6.014 3.899 0.164 1.0033 1.4522 -1.5897 30672TIP3 OH248589 3.141 3.525 0.569 -0.0288 -0.2027 0.4270 30672TIP3 H148590 3.205 3.564 0.510 0.2695 0.0028 0.8816 30672TIP3 H248591 3.147 3.431 0.552 1.7877 -0.3894 1.8025 30673TIP3 OH248592 0.350 1.202 3.779 -0.3854 -0.2309 0.0539 30673TIP3 H148593 0.270 1.222 3.731 0.0041 -0.0792 -0.5376 30673TIP3 H248594 0.324 1.134 3.842 -0.8908 -0.4642 -0.4004 30674TIP3 OH248595 11.023 8.768 2.033 0.0730 0.0812 -0.5803 30674TIP3 H148596 11.047 8.742 2.122 -2.1554 0.2580 0.1353 30674TIP3 H248597 11.025 8.687 1.982 -0.0163 -0.2773 -0.0163 30675TIP3 OH248598 2.610 9.317 0.702 -0.2865 0.1582 -0.1942 30675TIP3 H148599 2.575 9.228 0.699 -1.7261 0.7192 -0.9160 30675TIP3 H248600 2.682 9.312 0.766 -1.7949 -1.0193 1.5340 30676TIP3 OH248601 4.974 11.608 3.646 -0.5210 -0.1365 0.4639 30676TIP3 H148602 4.935 11.553 3.714 -0.3673 -1.1597 -0.2514 30676TIP3 H248603 5.020 11.546 3.589 -0.3810 0.7397 -0.3951 30677TIP3 OH248604 9.466 11.789 0.987 -0.0757 0.0658 0.2079 30677TIP3 H148605 9.550 11.754 1.017 -0.4734 0.6247 2.0843 30677TIP3 H248606 9.405 11.716 0.999 -0.6471 0.8889 2.8876 30678TIP3 OH248607 1.238 11.418 3.425 -0.1257 -0.1369 -0.6393 30678TIP3 H148608 1.273 11.464 3.501 1.7658 1.7448 -2.4727 30678TIP3 H248609 1.255 11.326 3.442 0.2020 0.2386 1.2268 30679TIP3 OH248610 6.061 11.798 1.342 -0.1773 0.5136 0.1079 30679TIP3 H148611 6.096 11.737 1.407 -1.0823 -0.2169 -0.0629 30679TIP3 H248612 5.973 11.764 1.323 0.3507 0.2237 -2.0748 30680TIP3 OH248613 11.464 7.759 9.224 -0.8121 0.0088 -0.2294 30680TIP3 H148614 11.405 7.685 9.235 -2.4458 1.4124 1.2019 30680TIP3 H248615 11.439 7.798 9.141 -0.8816 -0.2496 -0.3293 30681TIP3 OH248616 5.902 5.821 11.128 -0.2739 -0.7355 -0.4052 30681TIP3 H148617 5.855 5.742 11.154 1.7749 -1.9287 -0.1661 30681TIP3 H248618 5.862 5.846 11.044 -0.1922 -2.6996 -1.0675 30682TIP3 OH248619 1.765 4.772 0.209 -0.0010 0.0698 -1.0335 30682TIP3 H148620 1.791 4.693 0.256 -1.2733 0.1033 -0.2022 30682TIP3 H248621 1.822 4.775 0.133 1.7246 -0.3264 0.1891 30683TIP3 OH248622 11.831 4.450 2.994 -0.0855 -0.2314 0.7420 30683TIP3 H148623 11.911 4.401 2.974 0.0006 -0.1048 0.7758 30683TIP3 H248624 11.861 4.526 3.043 -0.1390 0.2442 0.0505 30684TIP3 OH248625 1.999 1.805 8.603 -0.3682 0.0613 -0.7063 30684TIP3 H148626 2.045 1.835 8.682 0.2691 -2.7483 0.0946 30684TIP3 H248627 1.957 1.884 8.569 1.1293 1.8099 1.2097 30685TIP3 OH248628 5.383 5.254 11.839 -0.6397 0.0230 0.1851 30685TIP3 H148629 5.379 5.213 11.753 0.7833 1.4346 -0.6357 30685TIP3 H248630 5.452 5.321 11.830 1.1512 -1.2217 3.0379 30686TIP3 OH248631 9.976 10.218 12.219 -0.2827 -0.4567 -0.5340 30686TIP3 H148632 9.882 10.224 12.206 -0.3245 0.2207 -0.0209 30686TIP3 H248633 9.986 10.177 12.305 -0.0787 -1.7398 -1.1524 30687TIP3 OH248634 2.505 3.846 2.349 -0.3824 -0.6421 0.0181 30687TIP3 H148635 2.535 3.875 2.263 -1.0188 -1.0602 -0.3508 30687TIP3 H248636 2.585 3.838 2.401 0.1706 -1.8998 -0.9911 30688TIP3 OH248637 7.057 6.833 0.544 -0.2263 -0.2240 -0.1113 30688TIP3 H148638 7.145 6.806 0.517 0.3310 1.3981 -0.0584 30688TIP3 H248639 7.011 6.850 0.461 -0.5018 -1.0471 -0.1382 30689TIP3 OH248640 4.887 10.186 2.910 -0.7465 0.5056 -0.1156 30689TIP3 H148641 4.914 10.230 2.830 -0.0746 0.5167 0.1185 30689TIP3 H248642 4.957 10.203 2.972 -1.0840 0.1723 0.3611 30690TIP3 OH248643 3.781 0.582 2.897 -0.4281 -0.2123 -0.2603 30690TIP3 H148644 3.690 0.582 2.926 -0.8474 -1.9935 -1.4050 30690TIP3 H248645 3.789 0.504 2.842 1.5094 0.4973 -1.0922 30691TIP3 OH248646 10.295 1.478 1.632 -0.0881 -0.1646 -0.1484 30691TIP3 H148647 10.199 1.478 1.636 -0.2574 1.1463 -2.6166 30691TIP3 H248648 10.317 1.392 1.596 -0.4858 0.1932 -1.2918 30692TIP3 OH248649 8.483 9.862 0.536 -0.0665 0.2248 0.7118 30692TIP3 H148650 8.438 9.832 0.614 2.0648 -0.2251 1.8470 30692TIP3 H248651 8.570 9.822 0.541 0.9089 1.9743 -0.7212 30693TIP3 OH248652 5.037 11.178 7.903 0.1151 0.6786 -0.5073 30693TIP3 H148653 5.021 11.096 7.857 -0.6936 0.7398 -0.3591 30693TIP3 H248654 5.124 11.168 7.940 0.1648 0.0260 -0.7812 30694TIP3 OH248655 1.348 0.728 11.074 0.1535 -0.0673 0.4948 30694TIP3 H148656 1.288 0.802 11.073 0.2715 0.0257 0.3132 30694TIP3 H248657 1.431 0.764 11.106 0.5246 0.1220 -0.6360 30695TIP3 OH248658 2.284 11.239 12.260 0.0818 -0.5054 -0.1288 30695TIP3 H148659 2.373 11.271 12.249 -0.1977 -0.0183 -1.1228 30695TIP3 H248660 2.231 11.318 12.267 -0.1803 -0.7828 1.5426 30696TIP3 OH248661 9.866 6.232 10.376 -0.1192 -0.5058 0.4269 30696TIP3 H148662 9.853 6.261 10.286 0.5322 1.4292 0.9083 30696TIP3 H248663 9.877 6.137 10.370 -1.0256 -0.5203 -1.4080 30697TIP3 OH248664 5.833 0.323 1.701 0.1816 0.6583 0.1971 30697TIP3 H148665 5.865 0.288 1.618 -1.0873 -1.4556 0.5143 30697TIP3 H248666 5.896 0.293 1.766 0.6179 1.4332 0.1430 30698TIP3 OH248667 6.505 4.833 4.435 0.3652 0.0509 -0.2863 30698TIP3 H148668 6.452 4.912 4.423 0.2455 0.2425 1.3109 30698TIP3 H248669 6.567 4.856 4.505 -0.4873 -1.6476 1.0877 30699TIP3 OH248670 11.377 4.816 2.920 -0.1460 -0.6230 0.0762 30699TIP3 H148671 11.345 4.728 2.901 -1.5570 0.1563 -1.5359 30699TIP3 H248672 11.442 4.833 2.852 -0.4441 -0.1593 -0.1012 30700TIP3 OH248673 5.095 4.853 2.416 -0.1817 -0.3781 0.3612 30700TIP3 H148674 5.146 4.775 2.438 -0.3705 -0.6641 -0.2194 30700TIP3 H248675 5.018 4.819 2.371 -0.4889 0.1122 0.5180 30701TIP3 OH248676 6.271 9.943 9.743 0.0452 -0.3586 0.0528 30701TIP3 H148677 6.330 9.878 9.707 2.1989 1.0261 0.8781 30701TIP3 H248678 6.222 9.896 9.811 -0.8847 -1.8612 -1.5679 30702TIP3 OH248679 0.553 11.201 3.198 -0.0756 0.3168 -0.0126 30702TIP3 H148680 0.641 11.236 3.186 0.1969 -0.1268 0.6175 30702TIP3 H248681 0.553 11.118 3.149 0.3117 -0.3616 1.0845 30703TIP3 OH248682 10.587 9.397 4.408 0.8770 -0.1869 -0.1399 30703TIP3 H148683 10.584 9.489 4.384 1.1303 -0.1442 -0.0056 30703TIP3 H248684 10.514 9.384 4.467 0.1735 -0.3132 -1.0140 30704TIP3 OH248685 3.048 0.493 12.584 -0.8715 -0.5251 0.2050 30704TIP3 H148686 3.083 0.541 12.659 -2.2749 0.3595 0.3333 30704TIP3 H248687 3.034 0.559 12.517 1.6208 -1.4836 -1.4207 30705TIP3 OH248688 8.384 8.284 9.368 -0.1715 -0.2187 0.1419 30705TIP3 H148689 8.332 8.206 9.385 0.4564 -0.5166 0.7229 30705TIP3 H248690 8.321 8.356 9.373 -0.6270 -0.6236 0.2883 30706TIP3 OH248691 1.073 2.665 3.208 0.1095 0.4645 0.1405 30706TIP3 H148692 1.156 2.623 3.232 1.4912 1.5905 -2.2907 30706TIP3 H248693 1.012 2.592 3.200 1.7475 -0.8480 -1.2856 30707TIP3 OH248694 6.559 0.224 1.221 -0.0875 -0.1243 -0.4937 30707TIP3 H148695 6.496 0.266 1.280 1.4425 -0.1039 1.2421 30707TIP3 H248696 6.577 0.290 1.154 -0.8721 0.3691 -0.2362 30708TIP3 OH248697 9.696 1.870 4.939 -1.1152 0.0284 0.1253 30708TIP3 H148698 9.602 1.852 4.937 -1.1510 -0.0343 1.5195 30708TIP3 H248699 9.716 1.888 5.031 0.0403 1.1498 -0.3007 30709TIP3 OH248700 11.519 4.812 12.278 0.2598 -0.4409 0.2790 30709TIP3 H148701 11.587 4.797 12.213 0.2701 1.8171 -0.3177 30709TIP3 H248702 11.528 4.740 12.340 1.1911 -1.8485 -1.4141 30710TIP3 OH248703 4.939 10.424 11.509 0.7485 0.3045 0.4338 30710TIP3 H148704 4.936 10.347 11.566 -0.0426 -0.5456 -0.7275 30710TIP3 H248705 5.015 10.473 11.540 1.9709 -1.5235 0.4554 30711TIP3 OH248706 11.041 9.987 0.629 -0.1370 -0.1146 0.0357 30711TIP3 H148707 11.056 9.899 0.664 -0.3789 -0.0564 0.2828 30711TIP3 H248708 11.009 9.971 0.540 1.0454 -0.2438 -0.3789 30712TIP3 OH248709 0.299 6.993 0.987 0.5719 -0.0602 -0.1947 30712TIP3 H148710 0.318 7.084 0.961 -0.5280 0.1648 -0.2730 30712TIP3 H248711 0.382 6.947 0.978 0.9114 0.7192 -1.1306 30713TIP3 OH248712 1.505 1.414 2.229 -0.0984 0.3424 0.6319 30713TIP3 H148713 1.514 1.408 2.324 0.8482 0.4821 0.5624 30713TIP3 H248714 1.591 1.388 2.195 -1.0699 -1.9133 -0.2961 30714TIP3 OH248715 1.881 2.390 1.870 0.1423 0.0366 0.4133 30714TIP3 H148716 1.862 2.296 1.880 1.7987 -0.4798 -0.8580 30714TIP3 H248717 1.824 2.418 1.798 2.6231 -1.0990 -2.2069 30715TIP3 OH248718 11.043 2.987 7.813 0.2631 -0.1507 0.6116 30715TIP3 H148719 10.981 2.926 7.774 1.6168 -0.7550 -0.7220 30715TIP3 H248720 11.093 3.020 7.738 0.4894 1.5325 1.4681 30716TIP3 OH248721 3.473 1.899 11.624 -0.2095 -0.8931 -0.0847 30716TIP3 H148722 3.409 1.899 11.695 2.4585 -1.5936 2.5513 30716TIP3 H248723 3.496 1.991 11.612 0.0679 -0.8488 0.7343 30717TIP3 OH248724 11.035 5.349 10.153 -0.2136 -0.5576 -0.8090 30717TIP3 H148725 11.108 5.327 10.211 0.6490 -0.6509 -1.9033 30717TIP3 H248726 11.075 5.362 10.067 -1.4655 -0.4401 -1.4005 30718TIP3 OH248727 1.787 2.591 4.935 -0.2095 0.1042 -0.0742 30718TIP3 H148728 1.746 2.596 4.849 -2.1907 0.2925 0.8052 30718TIP3 H248729 1.745 2.661 4.986 -1.6143 -2.0484 1.9685 30719TIP3 OH248730 4.937 4.888 1.808 0.3422 -0.0180 0.6064 30719TIP3 H148731 4.984 4.883 1.892 -0.2928 2.2051 1.1607 30719TIP3 H248732 4.890 4.805 1.803 -0.1027 0.0327 2.7915 30720TIP3 OH248733 1.971 8.432 1.021 0.3613 0.5649 -0.0177 30720TIP3 H148734 2.059 8.396 1.029 0.5244 0.3891 -1.9968 30720TIP3 H248735 1.972 8.481 0.939 -2.1137 -1.7799 -1.6508 30721TIP3 OH248736 5.776 11.754 10.842 -0.2210 -0.3078 0.4302 30721TIP3 H148737 5.828 11.793 10.772 0.3127 -2.0012 -0.1789 30721TIP3 H248738 5.787 11.814 10.916 -1.4767 1.9760 -1.1136 30722TIP3 OH248739 9.570 8.972 10.028 -0.0774 -0.1853 -0.2963 30722TIP3 H148740 9.657 8.937 10.008 -0.2674 -0.3531 -0.8499 30722TIP3 H248741 9.514 8.940 9.957 -0.0172 2.2679 -1.5514 30723TIP3 OH248742 10.641 11.109 4.179 -0.1161 -0.4633 -0.1342 30723TIP3 H148743 10.643 11.202 4.154 -0.5792 -1.0294 -2.4171 30723TIP3 H248744 10.650 11.111 4.275 -1.5838 2.0077 0.0542 30724TIP3 OH248745 5.288 5.660 9.647 -0.1714 -0.0551 -0.3999 30724TIP3 H148746 5.352 5.690 9.582 -0.5215 -2.0470 -1.7513 30724TIP3 H248747 5.311 5.569 9.664 -0.5470 0.1949 1.7713 30725TIP3 OH248748 6.771 4.152 3.427 -0.2478 0.0310 0.4536 30725TIP3 H148749 6.839 4.206 3.384 0.1530 0.6023 1.7664 30725TIP3 H248750 6.815 4.069 3.446 -0.3138 -0.0806 0.1356 30726TIP3 OH248751 9.893 0.562 9.326 -0.1202 0.5586 -0.2773 30726TIP3 H148752 9.962 0.583 9.262 0.8371 -0.5576 0.3423 30726TIP3 H248753 9.861 0.476 9.299 -0.5507 0.6194 0.0423 30727TIP3 OH248754 8.451 5.086 2.772 -0.1190 -0.2792 -0.1029 30727TIP3 H148755 8.492 5.086 2.858 0.8053 0.8426 -0.5132 30727TIP3 H248756 8.439 4.994 2.751 -1.3136 -0.5563 1.6486 30728TIP3 OH248757 7.882 11.771 0.282 -0.2520 -0.1274 -0.2001 30728TIP3 H148758 7.922 11.791 0.366 -0.5887 0.1922 -0.1155 30728TIP3 H248759 7.840 11.686 0.295 0.8313 -0.7151 -0.4412 30729TIP3 OH248760 8.958 4.832 8.526 -0.3155 -0.4287 0.1452 30729TIP3 H148761 8.867 4.861 8.526 -0.5978 -1.2309 -1.3617 30729TIP3 H248762 9.001 4.885 8.458 -0.1432 -1.4397 -0.5483 30730TIP3 OH248763 5.502 11.398 12.757 -0.4163 0.5934 -0.0865 30730TIP3 H148764 5.540 11.483 12.735 -1.5456 1.1167 -0.0536 30730TIP3 H248765 5.574 11.350 12.797 0.5323 1.1317 -1.0877 30731TIP3 OH248766 0.414 1.043 0.748 -0.5747 0.0233 0.3765 30731TIP3 H148767 0.321 1.022 0.743 -0.6234 0.0216 1.1663 30731TIP3 H248768 0.439 1.064 0.658 -1.3388 0.0354 0.1630 30732TIP3 OH248769 8.872 11.497 10.011 0.1146 0.1598 0.9576 30732TIP3 H148770 8.808 11.428 10.024 -0.5836 0.4404 -0.6902 30732TIP3 H248771 8.823 11.578 10.026 -0.2076 0.4091 -1.1205 30733TIP3 OH248772 0.137 7.333 3.433 0.1535 -0.1338 0.2187 30733TIP3 H148773 0.085 7.324 3.512 0.6075 -0.5330 0.4729 30733TIP3 H248774 0.086 7.288 3.365 -0.3280 0.3734 0.2251 30734TIP3 OH248775 3.779 11.181 1.548 -0.7945 0.8371 0.3930 30734TIP3 H148776 3.784 11.102 1.494 0.4990 1.5302 -0.5529 30734TIP3 H248777 3.729 11.243 1.495 -0.5773 1.1133 0.5074 30735TIP3 OH248778 7.525 9.974 9.973 -0.2841 0.8467 0.2940 30735TIP3 H148779 7.505 9.880 9.976 -0.1737 0.5977 -2.8330 30735TIP3 H248780 7.440 10.017 9.985 -0.7855 0.2113 -0.7930 30736TIP3 OH248781 8.751 7.343 2.085 -0.7916 0.2791 0.0692 30736TIP3 H148782 8.817 7.291 2.040 -0.7584 0.5319 -0.1694 30736TIP3 H248783 8.705 7.390 2.016 -0.2612 1.2339 0.3465 30737TIP3 OH248784 2.916 10.803 3.643 -0.2884 0.0315 -1.0870 30737TIP3 H148785 2.931 10.753 3.563 -0.4604 0.7091 -1.5555 30737TIP3 H248786 2.947 10.891 3.622 -0.8773 0.3606 -0.6079 30738TIP3 OH248787 5.042 1.602 3.932 0.3997 0.3176 -0.3464 30738TIP3 H148788 5.038 1.691 3.895 1.0214 0.0243 -1.1650 30738TIP3 H248789 5.048 1.616 4.026 -1.3666 1.0936 -0.3162 30739TIP3 OH248790 10.278 0.535 2.055 0.4044 -0.3728 -0.0449 30739TIP3 H148791 10.347 0.471 2.066 1.5459 0.7820 -0.2606 30739TIP3 H248792 10.265 0.541 1.960 1.1980 0.6040 -0.1105 30740TIP3 OH248793 5.432 1.749 2.211 0.4432 -0.2897 -0.3117 30740TIP3 H148794 5.472 1.668 2.178 1.1961 0.1463 -0.4920 30740TIP3 H248795 5.500 1.789 2.265 -0.6356 -0.7950 1.5022 30741TIP3 OH248796 4.737 9.425 1.701 -0.8181 -0.8139 -0.0059 30741TIP3 H148797 4.782 9.509 1.706 -2.4626 0.0730 0.5535 30741TIP3 H248798 4.778 9.380 1.626 0.4895 0.2125 0.0668 30742TIP3 OH248799 7.570 6.579 9.238 -0.5717 -0.0542 0.3569 30742TIP3 H148800 7.562 6.599 9.331 1.5755 0.8592 0.4003 30742TIP3 H248801 7.606 6.658 9.199 0.3356 -1.0561 -0.9286 30743TIP3 OH248802 9.996 10.460 10.628 -0.0516 -0.2153 -0.7905 30743TIP3 H148803 10.071 10.504 10.669 1.2862 -2.5619 -0.4856 30743TIP3 H248804 9.984 10.505 10.545 -0.3445 2.1856 0.4546 30744TIP3 OH248805 8.534 0.291 12.401 -0.0957 -0.0347 -0.3298 30744TIP3 H148806 8.547 0.358 12.333 -0.9733 0.8337 0.3258 30744TIP3 H248807 8.510 0.212 12.352 0.8996 0.1126 -1.1159 30745TIP3 OH248808 11.529 7.722 10.681 0.0878 -0.8171 -0.2168 30745TIP3 H148809 11.543 7.732 10.587 -0.3371 -0.6239 -0.2598 30745TIP3 H248810 11.549 7.808 10.718 0.5401 -0.9705 -0.0924 30746TIP3 OH248811 9.347 3.222 11.039 0.3080 0.5026 -0.1462 30746TIP3 H148812 9.305 3.146 10.999 -0.4229 0.9732 -0.2860 30746TIP3 H248813 9.295 3.242 11.116 0.6685 0.6914 0.0530 30747TIP3 OH248814 2.068 2.764 9.035 -0.2474 0.0165 0.5481 30747TIP3 H148815 2.066 2.676 8.999 1.5732 0.3922 -0.6291 30747TIP3 H248816 2.115 2.756 9.118 -0.5096 -0.1962 0.6742 30748TIP3 OH248817 2.045 1.438 1.933 -0.6527 -0.4217 0.8879 30748TIP3 H148818 2.098 1.375 1.884 -0.8981 0.8572 -1.1724 30748TIP3 H248819 2.104 1.473 2.000 0.9507 0.4124 -0.8657 30749TIP3 OH248820 8.361 3.076 2.061 0.2777 -0.3204 0.1860 30749TIP3 H148821 8.391 3.166 2.069 2.6085 -1.0826 0.7799 30749TIP3 H248822 8.296 3.065 2.131 0.5924 0.6401 0.6339 30750TIP3 OH248823 3.457 5.304 2.837 -0.0347 -0.0858 0.2337 30750TIP3 H148824 3.487 5.273 2.752 1.4187 1.7449 0.0283 30750TIP3 H248825 3.509 5.382 2.855 -1.1688 0.2946 2.2522 30751TIP3 OH248826 3.576 11.306 4.167 0.1921 -0.2280 -0.1823 30751TIP3 H148827 3.629 11.331 4.242 0.4050 0.0876 -0.4352 30751TIP3 H248828 3.619 11.229 4.131 -0.1874 -0.6789 0.3069 30752TIP3 OH248829 8.934 10.390 8.772 0.5508 -0.0318 0.1619 30752TIP3 H148830 8.993 10.464 8.787 2.4545 -1.9008 2.7830 30752TIP3 H248831 8.976 10.341 8.701 0.9572 -0.1688 0.4905 30753TIP3 OH248832 5.213 9.465 9.301 -0.2684 -0.1753 -0.1509 30753TIP3 H148833 5.191 9.373 9.286 -0.1831 -0.4503 1.3312 30753TIP3 H248834 5.288 9.481 9.244 2.0531 -2.0459 2.1609 30754TIP3 OH248835 4.634 3.305 12.806 0.8451 0.4116 -0.1692 30754TIP3 H148836 4.572 3.320 12.877 -0.3760 0.0756 -1.1354 30754TIP3 H248837 4.697 3.243 12.842 -0.2227 -0.3892 0.3799 30755TIP3 OH248838 1.108 8.137 12.570 -0.1437 -0.0392 -0.0538 30755TIP3 H148839 1.168 8.209 12.552 -0.0118 -0.3309 -0.8155 30755TIP3 H248840 1.047 8.173 12.636 -1.2097 1.4163 -1.7237 30756TIP3 OH248841 11.717 7.133 3.690 0.1805 -0.3505 0.1521 30756TIP3 H148842 11.640 7.170 3.734 1.1149 -1.6689 3.0915 30756TIP3 H248843 11.751 7.206 3.637 -1.3025 1.2122 1.2364 30757TIP3 OH248844 1.983 4.993 1.952 -0.2496 0.3084 0.0110 30757TIP3 H148845 1.993 4.912 1.901 0.3087 1.5304 -1.9076 30757TIP3 H248846 1.906 4.977 2.007 -0.5724 -1.2696 -0.8271 30758TIP3 OH248847 10.909 7.324 8.152 0.4837 -0.0055 -0.3322 30758TIP3 H148848 10.989 7.332 8.099 -1.3302 -1.2597 -3.5398 30758TIP3 H248849 10.926 7.248 8.208 1.6714 -0.0938 -0.7774 30759TIP3 OH248850 3.467 3.246 12.238 0.4363 0.0515 0.1526 30759TIP3 H148851 3.451 3.266 12.331 -0.9541 0.8528 -0.2198 30759TIP3 H248852 3.543 3.189 12.238 -0.1249 -0.7555 1.8696 30760TIP3 OH248853 7.088 2.409 0.625 0.0029 -0.1502 -0.2639 30760TIP3 H148854 7.032 2.396 0.549 -1.7208 2.8891 0.3111 30760TIP3 H248855 7.030 2.397 0.700 0.1407 2.5175 0.3645 30761TIP3 OH248856 6.033 8.299 10.796 -0.5582 0.5129 0.4957 30761TIP3 H148857 6.030 8.361 10.869 0.1460 0.7953 0.2933 30761TIP3 H248858 5.969 8.231 10.819 -1.9617 1.7271 0.3365 30762TIP3 OH248859 6.961 3.368 12.274 -0.3374 0.0659 -0.2561 30762TIP3 H148860 7.035 3.424 12.299 -0.7767 0.4664 0.1872 30762TIP3 H248861 6.981 3.339 12.185 0.7099 -0.4506 0.1402 30763TIP3 OH248862 6.187 5.267 1.636 0.2084 0.1369 -0.3391 30763TIP3 H148863 6.098 5.244 1.610 0.2964 -0.3169 -0.2482 30763TIP3 H248864 6.177 5.338 1.699 -0.1051 -0.1564 -0.0574 30764TIP3 OH248865 6.728 3.049 4.270 0.0771 0.1357 -0.0312 30764TIP3 H148866 6.718 2.970 4.323 3.0222 -0.3315 0.0061 30764TIP3 H248867 6.769 3.112 4.328 1.9894 0.1045 -1.2531 30765TIP3 OH248868 5.076 7.769 8.642 0.1162 0.0181 0.2124 30765TIP3 H148869 5.021 7.842 8.612 1.0770 0.4890 -0.4441 30765TIP3 H248870 5.047 7.694 8.590 -1.1110 -0.1793 1.1286 30766TIP3 OH248871 5.694 11.345 0.881 -0.1347 0.4433 0.2834 30766TIP3 H148872 5.617 11.324 0.829 -1.2894 -1.8424 2.6325 30766TIP3 H248873 5.766 11.302 0.835 -0.5733 0.9862 -0.9430 30767TIP3 OH248874 1.055 9.707 8.543 -0.1997 0.1296 -0.2751 30767TIP3 H148875 0.998 9.661 8.483 0.7189 -1.0600 -0.2623 30767TIP3 H248876 1.140 9.665 8.533 0.1351 0.3517 1.3460 30768TIP3 OH248877 3.348 4.037 0.957 -0.0309 -0.5317 0.3100 30768TIP3 H148878 3.413 3.969 0.976 -1.1853 -1.4687 1.0070 30768TIP3 H248879 3.358 4.101 1.027 1.2534 0.2080 -0.5028 30769TIP3 OH248880 3.817 1.975 8.844 -0.4790 -0.0397 -0.3205 30769TIP3 H148881 3.758 2.050 8.842 0.9887 1.2060 0.9988 30769TIP3 H248882 3.758 1.899 8.849 -1.9987 0.9645 -1.8345 30770TIP3 OH248883 8.434 9.984 11.759 -0.0702 0.4973 0.5560 30770TIP3 H148884 8.527 9.970 11.739 0.2089 1.6751 0.9578 30770TIP3 H248885 8.430 9.980 11.855 -0.8022 -1.5742 0.4926 30771TIP3 OH248886 4.576 9.443 12.222 -0.3412 0.1106 -0.3419 30771TIP3 H148887 4.603 9.421 12.133 -0.6412 -0.4668 -0.2951 30771TIP3 H248888 4.588 9.362 12.271 -3.3380 -0.5795 -0.5889 30772TIP3 OH248889 7.830 8.625 4.689 -0.0012 0.0881 0.4547 30772TIP3 H148890 7.748 8.575 4.695 0.9917 -2.2088 -2.8050 30772TIP3 H248891 7.807 8.711 4.724 -3.7865 -0.4903 -0.1455 30773TIP3 OH248892 5.896 8.927 10.054 -0.4093 0.1846 0.7001 30773TIP3 H148893 5.929 8.982 10.124 2.7608 -1.3515 0.5538 30773TIP3 H248894 5.801 8.943 10.055 0.1182 4.8703 1.2071 30774TIP3 OH248895 2.041 1.821 2.038 0.3861 0.4820 0.5252 30774TIP3 H148896 1.956 1.790 2.005 0.2831 0.2233 1.0231 30774TIP3 H248897 2.019 1.890 2.101 0.3814 -1.2714 2.5630 30775TIP3 OH248898 6.392 0.399 12.845 0.1780 -0.4713 -0.3274 30775TIP3 H148899 6.405 0.331 12.779 2.5498 -1.1568 0.7515 30775TIP3 H248900 6.464 0.461 12.831 -2.0936 2.1436 -1.4920 30776TIP3 OH248901 0.035 6.185 0.085 -0.1983 -0.8593 -0.0516 30776TIP3 H148902 0.024 6.117 0.152 1.1781 1.2578 2.4843 30776TIP3 H248903 -0.053 6.220 0.073 -0.0246 2.4823 5.1180 30777TIP3 OH248904 9.452 8.578 10.186 0.2349 -0.4008 0.3549 30777TIP3 H148905 9.382 8.557 10.124 1.3600 -1.8905 -0.4644 30777TIP3 H248906 9.522 8.616 10.133 0.3285 0.4620 1.0710 30778TIP3 OH248907 3.870 9.499 4.634 0.3759 -0.4462 -0.2535 30778TIP3 H148908 3.854 9.499 4.728 -0.5069 0.5420 -0.3911 30778TIP3 H248909 3.831 9.417 4.603 -0.8529 0.0117 0.0148 30779TIP3 OH248910 2.132 7.187 0.642 -0.0308 0.0368 -0.6099 30779TIP3 H148911 2.206 7.219 0.592 -0.1359 0.6335 -0.3927 30779TIP3 H248912 2.171 7.137 0.714 0.1426 -0.0067 -0.7335 30780TIP3 OH248913 3.207 1.087 3.737 -0.1553 0.1129 0.2164 30780TIP3 H148914 3.125 1.055 3.697 0.4789 -0.9655 -0.2645 30780TIP3 H248915 3.240 1.151 3.674 1.5918 -2.6170 -1.9082 30781TIP3 OH248916 6.506 10.176 0.933 -0.1451 0.6453 0.8953 30781TIP3 H148917 6.575 10.241 0.926 0.1823 0.0785 -3.1136 30781TIP3 H248918 6.553 10.093 0.945 -0.2980 0.5755 1.0169 30782TIP3 OH248919 0.977 0.119 11.474 -0.1397 0.3117 0.0603 30782TIP3 H148920 1.008 0.035 11.440 0.0804 -1.1970 3.5296 30782TIP3 H248921 1.057 0.170 11.488 -0.1821 0.6671 -0.8905 30783TIP3 OH248922 0.050 10.718 0.517 0.6341 -0.5026 -0.5210 30783TIP3 H148923 0.045 10.766 0.435 2.2926 0.7961 0.0769 30783TIP3 H248924 -0.008 10.642 0.505 -0.0722 0.2948 -2.4158 30784TIP3 OH248925 3.362 4.650 0.065 0.4772 0.8800 -0.0725 30784TIP3 H148926 3.287 4.708 0.071 -0.2046 0.1024 -0.7517 30784TIP3 H248927 3.418 4.690 -0.002 -0.5487 0.1938 -1.3962 30785TIP3 OH248928 5.962 11.719 10.312 0.2474 0.2717 -0.3506 30785TIP3 H148929 5.906 11.680 10.245 -0.3644 -0.8467 0.7588 30785TIP3 H248930 5.928 11.808 10.324 -0.3665 0.0850 -0.6946 30786TIP3 OH248931 6.034 8.834 0.309 0.1359 0.4199 0.1108 30786TIP3 H148932 6.072 8.807 0.393 0.1179 0.4601 0.1319 30786TIP3 H248933 5.975 8.762 0.285 0.1010 0.4328 0.1586 30787TIP3 OH248934 7.534 5.359 11.254 -0.1923 0.0026 -0.0042 30787TIP3 H148935 7.461 5.348 11.194 -0.8006 1.8257 0.3392 30787TIP3 H248936 7.511 5.306 11.331 -0.3507 -0.7407 -0.5586 30788TIP3 OH248937 7.259 3.013 1.582 -0.0224 0.0240 -0.2042 30788TIP3 H148938 7.237 2.934 1.631 0.6429 -0.4733 -0.6763 30788TIP3 H248939 7.232 2.993 1.492 -1.2489 0.9272 -0.0452 30789TIP3 OH248940 10.412 10.827 2.993 -0.1502 -0.1974 0.1872 30789TIP3 H148941 10.487 10.830 2.934 -0.6331 0.9128 -0.4059 30789TIP3 H248942 10.394 10.919 3.014 -1.4175 -0.4146 0.1856 30790TIP3 OH248943 3.341 0.857 0.086 -0.2683 -0.1628 -0.2178 30790TIP3 H148944 3.338 0.863 -0.010 -0.7826 1.0135 -0.1416 30790TIP3 H248945 3.426 0.893 0.109 -0.4874 0.3517 -0.1923 30791TIP3 OH248946 11.679 11.414 10.914 0.0923 -0.0562 0.1112 30791TIP3 H148947 11.646 11.500 10.940 -0.2108 -0.2103 0.2461 30791TIP3 H248948 11.716 11.427 10.827 0.9649 0.4304 0.5404 30792TIP3 OH248949 2.624 10.920 1.821 0.2808 0.4905 -0.1199 30792TIP3 H148950 2.575 10.886 1.746 -1.3030 -0.3290 1.2390 30792TIP3 H248951 2.671 10.996 1.786 0.7819 -0.7435 -2.2873 30793TIP3 OH248952 11.903 1.412 1.641 0.4906 0.0576 -0.0682 30793TIP3 H148953 11.836 1.360 1.685 1.7626 -0.0112 1.8713 30793TIP3 H248954 11.934 1.473 1.708 0.6043 1.8429 -1.6532 30794TIP3 OH248955 7.640 7.774 12.761 0.2111 0.8236 -0.8685 30794TIP3 H148956 7.621 7.857 12.718 2.6551 0.7624 -2.2133 30794TIP3 H248957 7.722 7.790 12.808 -0.1765 -0.3791 0.2884 30795TIP3 OH248958 8.999 9.306 11.733 0.6684 -0.4479 -0.0651 30795TIP3 H148959 8.996 9.210 11.735 -0.7287 -0.4106 0.3565 30795TIP3 H248960 9.081 9.329 11.778 -0.3885 -1.3731 2.4993 30796TIP3 OH248961 10.512 0.373 12.763 -0.4155 0.2339 0.1828 30796TIP3 H148962 10.449 0.302 12.757 1.0573 -1.1738 0.5584 30796TIP3 H248963 10.562 0.367 12.682 -1.5660 2.1907 -0.7360 30797TIP3 OH248964 6.337 7.566 0.379 -0.1632 -1.0360 0.6186 30797TIP3 H148965 6.327 7.628 0.306 -1.1753 -0.7256 0.9932 30797TIP3 H248966 6.305 7.483 0.344 -0.5646 -0.9076 0.6686 30798TIP3 OH248967 9.916 1.864 9.119 -0.7628 -0.0086 0.4304 30798TIP3 H148968 9.965 1.835 9.042 1.6088 0.0370 1.8612 30798TIP3 H248969 9.835 1.813 9.115 -0.3673 -0.5928 -1.6400 30799TIP3 OH248970 3.618 11.097 3.959 0.3593 -0.6949 -0.3317 30799TIP3 H148971 3.664 11.027 4.007 -0.0613 -1.1150 -0.5323 30799TIP3 H248972 3.685 11.165 3.946 0.1611 0.0387 2.0367 30800TIP3 OH248973 8.375 8.148 1.374 -0.5285 -0.4411 0.2846 30800TIP3 H148974 8.321 8.084 1.328 2.4134 -1.6112 -1.8379 30800TIP3 H248975 8.370 8.227 1.320 1.1087 -1.0878 -0.8793 30801TIP3 OH248976 0.349 3.359 11.215 0.4130 -0.2043 -0.3058 30801TIP3 H148977 0.320 3.268 11.229 0.9519 -0.2818 0.3567 30801TIP3 H248978 0.335 3.374 11.121 -0.9049 -0.5354 -0.1865 30802TIP3 OH248979 10.017 0.509 0.232 -0.2257 -0.1017 0.5090 30802TIP3 H148980 10.098 0.529 0.183 -0.3345 1.3113 0.8456 30802TIP3 H248981 10.042 0.519 0.324 -0.5935 -0.4477 0.6483 30803TIP3 OH248982 6.051 0.393 0.950 0.2191 -0.2173 -0.1337 30803TIP3 H148983 6.045 0.300 0.967 0.2802 -0.1055 0.5167 30803TIP3 H248984 6.134 0.420 0.990 -0.0998 0.2291 0.2421 30804TIP3 OH248985 4.472 9.258 12.576 -0.0963 0.1507 -0.1738 30804TIP3 H148986 4.502 9.208 12.500 -3.0695 -0.9925 -0.7517 30804TIP3 H248987 4.526 9.226 12.648 1.5120 -0.1360 -1.4423 30805TIP3 OH248988 1.211 9.889 12.624 -0.4169 0.3874 0.8579 30805TIP3 H148989 1.229 9.809 12.576 -2.5710 -1.0773 2.3166 30805TIP3 H248990 1.176 9.949 12.558 -1.5549 -0.9214 0.2357 30806TIP3 OH248991 8.845 1.146 4.002 0.2575 0.5112 0.4354 30806TIP3 H148992 8.869 1.237 4.020 -0.1724 0.3834 1.7714 30806TIP3 H248993 8.751 1.149 3.985 0.5084 0.5077 -1.0160 30807TIP3 OH248994 3.472 4.015 2.043 0.0933 0.4363 -0.3536 30807TIP3 H148995 3.438 3.926 2.036 -0.8544 0.8380 -1.0263 30807TIP3 H248996 3.400 4.071 2.015 -0.2840 1.6248 2.7161 30808TIP3 OH248997 4.248 2.005 3.582 0.0582 0.2890 0.6450 30808TIP3 H148998 4.198 2.011 3.501 1.2036 -0.1904 -0.1118 30808TIP3 H248999 4.339 2.017 3.556 0.5213 -0.5865 1.7634 30809TIP3 OH249000 10.725 1.449 10.298 0.0579 0.6565 -0.3504 30809TIP3 H149001 10.644 1.417 10.258 0.0015 0.1608 0.1509 30809TIP3 H249002 10.711 1.543 10.309 -0.9951 0.3722 0.9700 30810TIP3 OH249003 9.720 1.306 10.957 -0.5412 -0.1806 0.3479 30810TIP3 H149004 9.731 1.386 10.905 -0.6293 -0.8465 -0.7504 30810TIP3 H249005 9.626 1.296 10.967 -0.5104 0.1440 0.9590 30811TIP3 OH249006 1.810 0.759 10.500 -0.2645 0.1199 -0.4682 30811TIP3 H149007 1.790 0.774 10.592 -0.8006 0.3618 -0.6185 30811TIP3 H249008 1.899 0.726 10.500 -0.6840 -1.0667 0.2266 30812TIP3 OH249009 8.135 0.669 9.053 -0.5877 -0.1176 0.1258 30812TIP3 H149010 8.184 0.732 9.000 -1.2862 0.2460 -0.0937 30812TIP3 H249011 8.165 0.584 9.023 -0.2665 0.1015 -0.1776 30813TIP3 OH249012 1.832 11.828 1.334 0.3072 -0.3533 0.0173 30813TIP3 H149013 1.745 11.827 1.294 0.2532 1.0595 0.0442 30813TIP3 H249014 1.832 11.753 1.394 -0.8832 -0.3894 -0.0091 30814TIP3 OH249015 2.153 5.250 3.696 0.1337 0.5076 -0.1103 30814TIP3 H149016 2.121 5.167 3.660 -0.8260 1.2818 -1.0643 30814TIP3 H249017 2.248 5.237 3.703 0.1819 -0.1823 -1.5833 30815TIP3 OH249018 8.491 9.024 10.043 -0.0874 -0.3985 0.4124 30815TIP3 H149019 8.445 8.940 10.038 -1.9050 0.4580 1.4712 30815TIP3 H249020 8.497 9.053 9.952 0.3735 -1.5626 0.0533 30816TIP3 OH249021 10.963 11.117 2.521 -0.4826 0.0710 -0.2120 30816TIP3 H149022 10.887 11.129 2.464 -0.2661 -0.7055 -0.6827 30816TIP3 H249023 11.010 11.200 2.517 -1.1426 0.4526 -0.1620 30817TIP3 OH249024 4.486 0.377 4.377 -0.1996 -0.6826 -0.0900 30817TIP3 H149025 4.472 0.392 4.470 1.4698 -0.6360 0.1865 30817TIP3 H249026 4.577 0.348 4.371 0.2905 1.0073 -1.8697 30818TIP3 OH249027 10.614 8.080 12.244 -0.6124 -0.3310 0.5017 30818TIP3 H149028 10.695 8.057 12.288 0.0711 2.9414 1.1805 30818TIP3 H249029 10.548 8.083 12.314 -0.3786 0.9808 0.6976 30819TIP3 OH249030 1.876 7.722 2.056 -0.0104 0.5214 0.0043 30819TIP3 H149031 1.837 7.716 1.969 0.8804 -1.8151 -0.3178 30819TIP3 H249032 1.808 7.690 2.115 0.0521 0.2317 -0.0796 30820TIP3 OH249033 1.419 6.571 9.047 -0.4238 0.3779 0.2972 30820TIP3 H149034 1.395 6.540 9.134 -2.2885 -0.6711 -0.5278 30820TIP3 H249035 1.392 6.500 8.988 1.9298 0.5096 -1.0637 30821TIP3 OH249036 8.271 0.655 10.306 0.0991 0.1558 0.4408 30821TIP3 H149037 8.229 0.578 10.268 -0.3735 1.2157 -1.2615 30821TIP3 H249038 8.203 0.722 10.305 0.8764 0.9652 0.7516 30822TIP3 OH249039 7.649 11.608 10.143 0.2639 -0.3307 0.7422 30822TIP3 H149040 7.596 11.534 10.171 -0.1998 -0.2751 0.0365 30822TIP3 H249041 7.729 11.602 10.196 0.3244 -1.4513 0.5479 30823TIP3 OH249042 9.186 2.652 8.162 0.6095 -0.2089 -0.3501 30823TIP3 H149043 9.109 2.686 8.116 -0.3839 -0.1432 1.3098 30823TIP3 H249044 9.256 2.714 8.140 -0.1958 0.6292 -0.6110 30824TIP3 OH249045 10.486 8.474 11.449 -0.8635 -0.2301 0.6464 30824TIP3 H149046 10.495 8.481 11.354 -0.9934 0.7698 0.6987 30824TIP3 H249047 10.471 8.381 11.464 0.5225 -0.6110 -0.1843 30825TIP3 OH249048 2.403 2.262 0.891 0.2524 -0.2256 0.0175 30825TIP3 H149049 2.420 2.173 0.923 -1.6189 -0.3952 0.6531 30825TIP3 H249050 2.489 2.296 0.867 1.1063 -1.8930 0.5897 30826TIP3 OH249051 4.614 9.731 2.788 0.0609 -0.2658 0.2735 30826TIP3 H149052 4.522 9.737 2.763 -0.4310 -0.0090 2.0555 30826TIP3 H249053 4.639 9.820 2.811 1.0038 -0.1878 -0.9358 30827TIP3 OH249054 7.331 5.366 11.090 0.0756 0.4873 0.1231 30827TIP3 H149055 7.335 5.282 11.044 2.0201 0.5916 0.0086 30827TIP3 H249056 7.284 5.424 11.030 1.1067 0.1754 -1.0249 30828TIP3 OH249057 0.582 7.072 10.300 -0.0714 -0.1682 0.6044 30828TIP3 H149058 0.516 7.093 10.235 0.9352 -0.3343 -0.5095 30828TIP3 H249059 0.664 7.066 10.250 0.2409 -3.7293 1.2699 30829TIP3 OH249060 3.488 9.593 11.011 0.1387 -0.2481 -0.0221 30829TIP3 H149061 3.483 9.634 11.098 -1.0165 2.3980 -1.2302 30829TIP3 H249062 3.513 9.502 11.029 0.4862 0.3370 3.0225 30830TIP3 OH249063 2.057 6.560 12.006 0.2573 -0.2106 -0.5920 30830TIP3 H149064 2.108 6.534 11.929 0.1088 -0.2039 -0.6937 30830TIP3 H249065 2.120 6.605 12.062 0.6793 -1.3909 -0.0941 30831TIP3 OH249066 5.434 7.460 11.452 0.2997 -0.2254 -0.1216 30831TIP3 H149067 5.385 7.378 11.452 0.2683 -0.2063 -0.1642 30831TIP3 H249068 5.505 7.446 11.390 -0.5525 0.2920 -1.2680 30832TIP3 OH249069 8.522 8.704 12.670 -0.3469 0.7707 -0.7243 30832TIP3 H149070 8.465 8.707 12.747 -2.0571 -0.7952 -1.8570 30832TIP3 H249071 8.587 8.637 12.691 -0.7044 0.4699 -0.5652 30833TIP3 OH249072 0.653 8.063 2.824 0.3782 -0.2133 -1.1588 30833TIP3 H149073 0.634 8.041 2.733 0.7086 -0.0915 -1.2579 30833TIP3 H249074 0.636 8.157 2.830 0.8622 -0.1186 -1.2269 30834TIP3 OH249075 7.849 6.156 9.929 0.7486 -0.3551 0.1937 30834TIP3 H149076 7.784 6.131 9.863 0.6583 -0.0830 0.1786 30834TIP3 H249077 7.811 6.232 9.972 1.5062 0.4498 -0.5083 30835TIP3 OH249078 6.756 9.998 1.974 -0.0494 -0.0949 0.1692 30835TIP3 H149079 6.725 9.920 2.021 1.1002 0.6434 2.2707 30835TIP3 H249080 6.806 9.963 1.901 -1.5788 -1.2972 -0.3551 30836TIP3 OH249081 3.020 1.297 3.495 -0.2547 0.0813 0.2490 30836TIP3 H149082 3.094 1.259 3.448 -0.6513 0.2382 -0.5273 30836TIP3 H249083 3.051 1.308 3.585 0.4724 -0.3686 0.0605 30837TIP3 OH249084 7.846 9.703 1.413 -0.0822 0.6545 -0.2759 30837TIP3 H149085 7.866 9.769 1.479 0.6425 0.5912 -0.4260 30837TIP3 H249086 7.751 9.689 1.420 -0.7794 3.6101 -1.9751 30838TIP3 OH249087 3.133 5.611 0.076 -0.0054 0.0912 0.2857 30838TIP3 H149088 3.118 5.700 0.044 -0.2980 0.2996 0.9814 30838TIP3 H249089 3.213 5.583 0.032 -0.7212 0.1348 -1.0971 30839TIP3 OH249090 4.032 0.327 4.130 -0.8308 0.6226 0.2453 30839TIP3 H149091 4.069 0.407 4.169 0.1212 0.3938 -0.1604 30839TIP3 H249092 4.022 0.267 4.203 0.3780 0.4080 0.2445 30840TIP3 OH249093 3.987 9.261 4.863 -0.3817 0.7495 0.2218 30840TIP3 H149094 4.066 9.230 4.909 0.5838 2.4406 -0.2231 30840TIP3 H249095 3.950 9.327 4.920 -0.1169 1.6684 -0.6388 30841TIP3 OH249096 4.922 4.746 2.175 0.4839 -0.0238 0.0826 30841TIP3 H149097 5.007 4.719 2.140 -0.0349 0.0826 -1.3314 30841TIP3 H249098 4.863 4.673 2.157 0.3981 -0.3898 1.6883 30842TIP3 OH249099 6.269 4.861 12.007 0.1133 0.5392 -0.0306 30842TIP3 H149100 6.361 4.848 12.026 -0.2756 0.4775 1.9592 30842TIP3 H249101 6.268 4.917 11.929 1.8064 0.1617 -0.3451 30843TIP3 OH249102 3.663 10.456 2.914 -0.1073 0.6400 0.7385 30843TIP3 H149103 3.659 10.451 2.819 -2.4008 0.9752 0.7719 30843TIP3 H249104 3.694 10.369 2.941 1.2087 0.7524 -0.3052 30844TIP3 OH249105 10.612 11.116 0.558 0.5849 -0.0429 0.6632 30844TIP3 H149106 10.678 11.150 0.619 0.2897 -0.3707 1.1758 30844TIP3 H249107 10.560 11.192 0.534 -0.1689 -0.1236 1.9252 30845TIP3 OH249108 3.606 6.970 10.696 -0.3128 -0.2169 0.1870 30845TIP3 H149109 3.659 7.034 10.743 0.9110 -1.2231 0.2422 30845TIP3 H249110 3.515 6.995 10.714 0.0798 2.4745 -1.1591 30846TIP3 OH249111 8.266 10.211 2.514 0.2301 0.4732 0.5219 30846TIP3 H149112 8.322 10.281 2.547 -0.8265 0.1133 3.3559 30846TIP3 H249113 8.190 10.256 2.478 0.9344 0.8398 -0.5707 30847TIP3 OH249114 11.705 5.551 0.058 -0.5482 0.0343 0.0186 30847TIP3 H149115 11.767 5.491 0.099 -1.1751 -1.4012 -1.0263 30847TIP3 H249116 11.667 5.501 -0.014 0.6663 2.4971 -2.5191 30848TIP3 OH249117 8.495 8.405 9.639 0.2534 -0.2609 0.2070 30848TIP3 H149118 8.450 8.356 9.571 -1.4532 -0.1202 1.1673 30848TIP3 H249119 8.429 8.418 9.707 1.5718 0.5704 1.4007 30849TIP3 OH249120 11.534 10.524 12.359 -0.3852 0.7314 -0.2491 30849TIP3 H149121 11.463 10.540 12.297 -0.4859 0.4561 -0.2060 30849TIP3 H249122 11.610 10.567 12.320 -0.0384 -0.8416 -1.4260 30850TIP3 OH249123 3.849 1.818 2.271 0.1748 -0.0259 0.8678 30850TIP3 H149124 3.756 1.827 2.293 0.0284 0.3290 0.1307 30850TIP3 H249125 3.870 1.728 2.294 -0.5991 -0.3985 0.1663 30851TIP3 OH249126 5.664 10.125 12.534 0.3437 -0.2303 -0.2617 30851TIP3 H149127 5.702 10.213 12.530 -2.2762 1.0319 0.1320 30851TIP3 H249128 5.626 10.119 12.621 -1.8056 -0.6659 -1.1548 30852TIP3 OH249129 0.372 9.701 8.678 -0.0689 -0.8880 -0.0242 30852TIP3 H149130 0.444 9.667 8.731 0.0416 -1.3379 -0.4491 30852TIP3 H249131 0.393 9.671 8.589 -0.4811 -0.5278 -0.2425 30853TIP3 OH249132 5.542 2.372 2.369 -0.1632 0.8286 0.5419 30853TIP3 H149133 5.585 2.458 2.363 -0.3790 0.9836 1.1955 30853TIP3 H249134 5.545 2.350 2.462 -0.7672 0.4685 0.4791 30854TIP3 OH249135 1.304 1.924 9.127 -0.5430 0.0357 0.3407 30854TIP3 H149136 1.304 1.863 9.200 0.6076 2.0431 2.1117 30854TIP3 H249137 1.369 1.889 9.066 -0.4773 -0.9047 0.9368 30855TIP3 OH249138 10.661 9.144 0.539 -0.7381 0.1817 0.3116 30855TIP3 H149139 10.654 9.128 0.633 -2.1986 -1.5085 -0.0373 30855TIP3 H249140 10.584 9.197 0.518 -1.3030 -0.8060 -0.1691 30856TIP3 OH249141 1.058 0.412 2.663 -0.2356 0.0623 -0.2621 30856TIP3 H149142 1.063 0.383 2.572 0.8088 0.2291 -0.2719 30856TIP3 H249143 0.992 0.481 2.662 -0.5337 -0.2220 -0.8110 30857TIP3 OH249144 7.347 10.990 1.570 0.1450 -0.3319 -0.1702 30857TIP3 H149145 7.275 10.962 1.626 1.6639 -2.2264 0.9887 30857TIP3 H249146 7.316 10.976 1.481 -1.3521 0.1209 0.2649 30858TIP3 OH249147 9.305 2.781 9.272 0.8394 0.2930 0.0976 30858TIP3 H149148 9.286 2.769 9.365 -0.6727 1.5500 -0.0066 30858TIP3 H249149 9.219 2.781 9.230 1.4097 1.2030 -1.1054 30859TIP3 OH249150 1.748 0.392 10.532 -0.4102 -0.1374 0.3873 30859TIP3 H149151 1.680 0.374 10.596 0.1292 0.0702 1.0244 30859TIP3 H249152 1.819 0.432 10.582 0.0225 0.0208 -0.3326 30860TIP3 OH249153 8.924 4.242 11.171 0.0844 0.6098 -0.0608 30860TIP3 H149154 9.005 4.260 11.123 0.1502 -0.1180 -0.2243 30860TIP3 H249155 8.855 4.263 11.109 0.1698 -1.2960 -0.8697 30861TIP3 OH249156 7.224 2.349 11.466 0.0741 -0.7597 0.3057 30861TIP3 H149157 7.200 2.409 11.536 0.7658 -1.5447 1.2425 30861TIP3 H249158 7.160 2.278 11.473 -0.3446 -0.4571 -0.3809 30862TIP3 OH249159 11.598 11.135 3.218 0.3182 0.3427 -0.1474 30862TIP3 H149160 11.599 11.231 3.221 0.5521 0.5610 -3.4791 30862TIP3 H249161 11.512 11.114 3.180 1.4440 -0.5276 -2.3499 30863TIP3 OH249162 7.347 10.665 2.187 0.2913 -0.1601 0.3479 30863TIP3 H149163 7.433 10.687 2.224 0.2203 1.5399 -0.4322 30863TIP3 H249164 7.365 10.595 2.125 1.0041 -0.2983 0.6978 30864TIP3 OH249165 8.349 2.238 12.682 -0.4793 0.8647 0.4912 30864TIP3 H149166 8.278 2.210 12.740 -1.2466 0.6380 -0.5305 30864TIP3 H249167 8.359 2.167 12.619 1.3505 0.4392 1.1901 30865TIP3 OH249168 9.363 0.934 11.284 -0.0194 0.2230 -0.4528 30865TIP3 H149169 9.364 1.028 11.267 1.2892 0.0823 -1.3289 30865TIP3 H249170 9.333 0.926 11.374 -0.3393 1.4590 -0.4296 30866TIP3 OH249171 8.720 4.087 3.083 0.5963 0.0155 1.2032 30866TIP3 H149172 8.706 4.111 3.174 2.0937 0.6329 1.3058 30866TIP3 H249173 8.778 4.155 3.049 1.4003 -1.0943 0.2509 30867TIP3 OH249174 2.956 9.514 5.059 -0.0657 -0.2469 0.3382 30867TIP3 H149175 2.909 9.440 5.098 1.5733 -0.9944 0.9635 30867TIP3 H249176 2.988 9.480 4.975 0.2365 -0.0711 0.3814 30868TIP3 OH249177 6.835 5.587 1.456 -0.7060 -0.2831 -0.3809 30868TIP3 H149178 6.895 5.535 1.403 0.6071 -0.1282 0.8997 30868TIP3 H249179 6.853 5.678 1.431 0.0904 -0.1941 0.4828 30869TIP3 OH249180 11.715 3.184 10.715 0.6150 -0.2597 -0.3343 30869TIP3 H149181 11.794 3.179 10.662 0.8185 0.4870 -0.1164 30869TIP3 H249182 11.731 3.258 10.774 0.3454 -0.9903 0.6784 30870TIP3 OH249183 9.958 3.791 8.908 -0.2141 -0.7022 0.0731 30870TIP3 H149184 9.896 3.806 8.979 -0.1792 1.3653 -0.2652 30870TIP3 H249185 10.032 3.747 8.950 -0.7884 -0.7855 1.0275 30871TIP3 OH249186 8.565 0.150 9.487 -0.4607 0.0869 -0.6073 30871TIP3 H149187 8.528 0.092 9.419 -2.0857 0.2805 0.0595 30871TIP3 H249188 8.538 0.110 9.569 3.6980 -1.6275 0.1641 30872TIP3 OH249189 7.332 2.540 3.264 0.1836 0.8536 0.1262 30872TIP3 H149190 7.324 2.546 3.359 -1.4710 0.9159 0.0127 30872TIP3 H249191 7.382 2.459 3.250 2.5349 2.0503 1.0623 30873TIP3 OH249192 8.310 7.365 1.055 -0.2186 -0.3723 -0.6446 30873TIP3 H149193 8.293 7.286 1.107 -0.1422 -1.1511 -1.7671 30873TIP3 H249194 8.386 7.405 1.098 -0.6897 -0.5257 0.3524 30874TIP3 OH249195 2.788 7.327 4.458 0.1308 0.3245 -0.0014 30874TIP3 H149196 2.749 7.323 4.545 -0.3951 1.5211 -0.1538 30874TIP3 H249197 2.714 7.347 4.400 0.4150 -0.7866 -0.7778 30875TIP3 OH249198 2.954 7.899 1.397 0.0885 1.0290 -0.1437 30875TIP3 H149199 3.004 7.925 1.474 0.5656 -0.1745 -0.0304 30875TIP3 H249200 3.017 7.904 1.325 0.4182 -0.5298 0.0069 30876TIP3 OH249201 0.199 8.455 2.546 0.4524 0.2097 -0.3481 30876TIP3 H149202 0.123 8.420 2.592 2.0625 -2.0088 0.7861 30876TIP3 H249203 0.221 8.388 2.481 1.6902 0.5954 -0.3515 30877TIP3 OH249204 9.302 7.090 9.979 -0.2950 -0.0898 -0.3393 30877TIP3 H149205 9.315 7.126 9.891 1.6506 -1.0309 -0.4799 30877TIP3 H249206 9.253 7.009 9.965 0.3873 -0.4598 -0.6082 30878TIP3 OH249207 11.331 11.281 10.745 0.1312 -0.5401 -0.6984 30878TIP3 H149208 11.384 11.270 10.824 -1.7504 0.6043 0.7838 30878TIP3 H249209 11.259 11.219 10.756 -0.0051 -0.5785 -1.6980 30879TIP3 OH249210 5.725 8.261 9.054 -0.0354 0.1695 -0.1450 30879TIP3 H149211 5.643 8.308 9.069 0.3464 0.7084 0.2537 30879TIP3 H249212 5.762 8.302 8.976 -0.1674 -0.1208 -0.3671 30880TIP3 OH249213 1.551 1.318 10.500 0.8343 -0.4479 -0.2679 30880TIP3 H149214 1.613 1.377 10.456 0.9634 -1.3623 -1.3638 30880TIP3 H249215 1.468 1.335 10.457 0.3393 0.6136 1.0471 30881TIP3 OH249216 2.186 11.312 8.662 -0.3893 0.3631 0.1220 30881TIP3 H149217 2.181 11.221 8.632 1.3865 0.6996 -1.3593 30881TIP3 H249218 2.144 11.362 8.592 -0.3069 0.7870 0.3747 30882TIP3 OH249219 5.194 10.878 8.651 0.1277 0.5497 0.4095 30882TIP3 H149220 5.130 10.820 8.610 0.5604 -0.5801 1.2814 30882TIP3 H249221 5.214 10.943 8.584 -2.8171 1.7047 0.4657 30883TIP3 OH249222 3.727 8.223 11.558 -0.4535 0.1195 -0.3197 30883TIP3 H149223 3.698 8.142 11.599 -1.8620 0.5915 -0.3588 30883TIP3 H249224 3.776 8.194 11.481 -0.4875 -0.6951 -0.0401 30884TIP3 OH249225 0.314 5.406 11.820 0.2902 0.0046 1.0295 30884TIP3 H149226 0.403 5.421 11.788 -0.0626 -0.9732 -0.4930 30884TIP3 H249227 0.258 5.426 11.745 -0.9668 2.4732 2.4897 30885TIP3 OH249228 0.274 8.917 0.057 0.3400 -0.0548 0.2497 30885TIP3 H149229 0.349 8.976 0.065 1.5021 -1.1994 -1.4474 30885TIP3 H249230 0.228 8.924 0.141 1.0717 2.3586 0.5088 30886TIP3 OH249231 5.641 9.145 4.415 -0.3870 -0.0998 0.3578 30886TIP3 H149232 5.693 9.140 4.494 1.8413 -1.3034 -1.0845 30886TIP3 H249233 5.609 9.235 4.413 -0.1702 0.0639 2.3871 30887TIP3 OH249234 11.273 9.919 8.611 0.0995 -0.1899 -0.6780 30887TIP3 H149235 11.220 9.844 8.637 -1.2282 0.7251 -0.6763 30887TIP3 H249236 11.314 9.892 8.529 -0.5008 -0.8534 -0.7727 30888TIP3 OH249237 4.658 9.787 4.204 0.3432 -0.0224 0.7901 30888TIP3 H149238 4.697 9.712 4.249 0.6184 -1.0305 -1.0224 30888TIP3 H249239 4.567 9.788 4.233 0.3805 -0.9565 0.9734 30889TIP3 OH249240 9.250 9.919 4.739 0.3514 -0.3205 0.3639 30889TIP3 H149241 9.213 9.835 4.711 0.0271 0.1579 -0.6847 30889TIP3 H249242 9.247 9.916 4.834 0.7325 -1.6717 0.3602 30890TIP3 OH249243 0.574 7.017 11.468 0.1828 -0.2874 -0.1748 30890TIP3 H149244 0.573 7.039 11.375 -0.8724 0.0725 -0.0910 30890TIP3 H249245 0.660 7.046 11.498 -0.6404 2.6549 -0.3474 30891TIP3 OH249246 8.554 0.101 10.141 -0.5172 0.4958 0.5832 30891TIP3 H149247 8.514 0.017 10.117 0.2151 0.4412 -0.5018 30891TIP3 H249248 8.481 0.156 10.168 -1.4087 0.4870 -1.5978 30892TIP3 OH249249 11.111 4.829 3.717 0.1363 0.3165 0.0491 30892TIP3 H149250 11.179 4.875 3.766 0.6132 -0.9382 0.6387 30892TIP3 H249251 11.088 4.887 3.645 2.9694 0.1538 -1.1058 30893TIP3 OH249252 11.421 2.267 11.112 -0.1036 0.0236 -0.0278 30893TIP3 H149253 11.387 2.315 11.187 0.8111 2.4964 -1.0951 30893TIP3 H249254 11.365 2.292 11.039 -0.3560 -1.5438 -0.4083 30894TIP3 OH249255 1.229 8.768 9.778 0.0214 -0.2199 0.3581 30894TIP3 H149256 1.170 8.743 9.707 -3.3758 1.1545 2.4326 30894TIP3 H249257 1.210 8.705 9.847 2.5789 -0.9696 0.4706 30895TIP3 OH249258 9.116 10.526 9.664 -0.1363 -0.2360 0.1791 30895TIP3 H149259 9.043 10.493 9.718 0.4621 -0.7683 0.6742 30895TIP3 H249260 9.073 10.580 9.598 -0.8027 1.8690 2.1890 30896TIP3 OH249261 7.280 5.612 1.733 -0.2043 0.1129 -0.5174 30896TIP3 H149262 7.236 5.528 1.734 -0.0563 0.0328 1.0292 30896TIP3 H249263 7.214 5.675 1.762 -0.7427 0.7967 -3.0108 30897TIP3 OH249264 5.433 9.430 0.509 0.3374 -0.2158 -0.0447 30897TIP3 H149265 5.434 9.493 0.437 0.6777 -1.0034 -0.7506 30897TIP3 H249266 5.436 9.344 0.466 -0.9794 -0.7530 0.8565 30898TIP3 OH249267 8.159 5.571 9.817 -0.1530 0.1384 -0.1359 30898TIP3 H149268 8.078 5.621 9.828 0.8491 1.8770 -0.3837 30898TIP3 H249269 8.186 5.588 9.727 1.2540 0.7825 0.3854 30899TIP3 OH249270 6.275 8.588 3.112 -0.3041 -0.7027 0.3544 30899TIP3 H149271 6.181 8.587 3.091 -0.2242 0.4915 -0.1403 30899TIP3 H249272 6.314 8.641 3.042 0.3586 1.0625 1.9745 30900TIP3 OH249273 5.029 11.807 9.067 -0.7965 -0.5224 -0.1651 30900TIP3 H149274 5.059 11.720 9.095 -2.4880 -1.0630 0.0871 30900TIP3 H249275 4.966 11.788 8.998 0.6523 0.6469 -1.8977 30901TIP3 OH249276 5.044 5.397 1.223 -0.2913 -0.0829 -0.0454 30901TIP3 H149277 4.961 5.441 1.238 0.0781 0.3736 0.7207 30901TIP3 H249278 5.022 5.304 1.228 -0.8645 0.0220 -0.4887 30902TIP3 OH249279 4.864 1.324 12.315 0.2261 -0.2906 0.0597 30902TIP3 H149280 4.935 1.293 12.258 -0.0469 -1.7242 0.4613 30902TIP3 H249281 4.784 1.294 12.273 -0.1775 1.2192 -0.3273 30903TIP3 OH249282 4.104 2.529 3.716 0.7063 0.2721 0.5394 30903TIP3 H149283 4.184 2.581 3.720 1.1392 -0.4266 0.9338 30903TIP3 H249284 4.110 2.468 3.789 1.3803 -2.0392 -1.3040 30904TIP3 OH249285 10.253 6.695 9.124 -0.3767 0.6945 -0.5236 30904TIP3 H149286 10.258 6.605 9.157 0.7003 1.1035 0.4916 30904TIP3 H249287 10.274 6.688 9.031 0.2241 -0.0354 -0.3385 30905TIP3 OH249288 8.515 11.709 10.501 0.4871 -0.1668 0.5037 30905TIP3 H149289 8.481 11.708 10.590 -1.0355 1.3650 0.0062 30905TIP3 H249290 8.474 11.786 10.461 -1.9441 -2.8189 -2.6706 30906TIP3 OH249291 7.244 9.429 12.211 -0.7778 -0.4570 0.4111 30906TIP3 H149292 7.163 9.479 12.225 -1.2314 -1.2354 0.6468 30906TIP3 H249293 7.217 9.337 12.221 -0.2117 -0.8254 -1.1930 30907TIP3 OH249294 11.118 11.735 2.791 -0.4016 0.2828 0.6022 30907TIP3 H149295 11.068 11.684 2.728 -1.1489 -0.1695 1.5367 30907TIP3 H249296 11.150 11.811 2.742 1.2794 -1.3528 -1.0095 30908TIP3 OH249297 9.931 3.180 8.948 -0.2978 0.3327 0.1168 30908TIP3 H149298 9.966 3.197 8.861 1.8429 -0.5214 0.7528 30908TIP3 H249299 9.954 3.257 9.000 0.8095 -0.2598 0.5524 30909TIP3 OH249300 10.769 7.037 12.072 0.2276 0.0566 0.6996 30909TIP3 H149301 10.729 7.102 12.014 0.1026 -0.2572 0.4326 30909TIP3 H249302 10.863 7.058 12.069 0.1583 0.3947 0.8325 30910TIP3 OH249303 5.490 9.598 10.798 0.0447 0.0808 0.0761 30910TIP3 H149304 5.472 9.675 10.851 -0.6271 0.9873 -1.3911 30910TIP3 H249305 5.578 9.571 10.823 0.8552 2.1471 -0.3080 30911TIP3 OH249306 0.452 4.372 4.056 -0.7822 -0.2917 -0.1918 30911TIP3 H149307 0.449 4.340 4.147 -1.6545 -0.1132 -0.1441 30911TIP3 H249308 0.513 4.313 4.012 0.7223 0.4649 0.8160 30912TIP3 OH249309 9.894 6.888 0.041 0.4527 0.1307 0.2346 30912TIP3 H149310 9.891 6.864 -0.051 0.0462 2.1425 -0.3450 30912TIP3 H249311 9.946 6.820 0.083 2.0795 0.0512 -1.7800 30913TIP3 OH249312 9.202 5.265 2.120 -0.3406 -0.2458 0.3495 30913TIP3 H149313 9.279 5.307 2.084 0.8867 -0.1316 2.9134 30913TIP3 H249314 9.159 5.333 2.172 -3.1613 0.1769 -2.2177 30914TIP3 OH249315 4.246 6.399 3.410 0.5076 -0.8971 0.1355 30914TIP3 H149316 4.230 6.318 3.363 -0.6878 -1.0012 0.6921 30914TIP3 H249317 4.160 6.429 3.438 1.1666 -1.1344 2.7224 30915TIP3 OH249318 0.458 11.528 9.078 -0.2063 -0.0196 -0.2189 30915TIP3 H149319 0.479 11.574 9.159 0.1452 -0.2494 -0.1765 30915TIP3 H249320 0.411 11.592 9.026 -2.8985 -0.6641 1.2442 30916TIP3 OH249321 7.591 8.795 3.097 -0.0998 -0.4614 -0.2256 30916TIP3 H149322 7.606 8.710 3.138 1.5268 -0.0452 0.0832 30916TIP3 H249323 7.496 8.809 3.105 -0.2776 -1.8893 0.3955 30917TIP3 OH249324 4.879 9.657 2.719 -0.2598 -0.3515 -0.4998 30917TIP3 H149325 4.795 9.652 2.764 0.0993 -1.1247 0.1056 30917TIP3 H249326 4.916 9.741 2.745 -0.5656 -0.2864 -0.2743 30918TIP3 OH249327 9.534 4.387 8.891 -0.0380 0.3843 -0.0393 30918TIP3 H149328 9.577 4.301 8.896 1.8588 1.3353 1.0351 30918TIP3 H249329 9.468 4.384 8.961 -0.1503 -0.2771 -0.1643 30919TIP3 OH249330 5.750 9.996 2.634 0.3363 0.0296 0.1823 30919TIP3 H149331 5.753 10.066 2.569 0.0349 -0.2303 -0.1147 30919TIP3 H249332 5.710 9.922 2.589 0.0781 -0.1416 0.6757 30920TIP3 OH249333 10.200 1.787 1.495 0.2535 -0.1472 -1.0276 30920TIP3 H149334 10.118 1.745 1.471 -0.1489 0.2152 -0.3202 30920TIP3 H249335 10.174 1.872 1.531 0.5879 -1.4732 2.8196 30921TIP3 OH249336 1.031 4.779 11.831 -0.2008 0.4420 0.1634 30921TIP3 H149337 1.062 4.748 11.916 0.7128 -0.7309 -0.5667 30921TIP3 H249338 1.064 4.868 11.824 -0.1377 0.4820 0.9624 30922TIP3 OH249339 9.696 1.505 1.053 0.0239 -0.1236 -0.3256 30922TIP3 H149340 9.753 1.455 0.994 -0.1974 0.0250 -0.6719 30922TIP3 H249341 9.752 1.576 1.085 -0.5059 1.2763 -2.3012 30923TIP3 OH249342 0.437 7.915 3.007 0.2939 -0.1788 0.0792 30923TIP3 H149343 0.418 7.976 3.078 -0.4638 -0.3962 0.0727 30923TIP3 H249344 0.478 7.969 2.939 2.1707 -0.1851 1.1420 30924TIP3 OH249345 5.235 2.010 0.966 -0.1765 0.7133 0.0478 30924TIP3 H149346 5.287 1.932 0.947 1.5465 1.1832 2.3938 30924TIP3 H249347 5.290 2.083 0.937 -0.2694 1.1620 0.9679 30925TIP3 OH249348 6.768 3.096 9.137 -0.5857 -0.5513 0.6692 30925TIP3 H149349 6.715 3.039 9.192 -0.8105 -0.9128 0.0893 30925TIP3 H249350 6.858 3.080 9.165 -0.5099 -2.2658 -0.4278 30926TIP3 OH249351 8.356 7.794 2.545 -0.1638 -0.7236 0.4397 30926TIP3 H149352 8.304 7.739 2.603 -3.2964 0.7168 -0.7522 30926TIP3 H249353 8.296 7.865 2.520 1.5739 -0.2965 -3.0903 30927TIP3 OH249354 1.182 5.352 10.079 -0.0672 -0.5302 0.0216 30927TIP3 H149355 1.126 5.363 10.003 -0.6059 0.3043 0.5240 30927TIP3 H249356 1.132 5.296 10.139 0.4231 -1.3218 -0.2929 30928TIP3 OH249357 9.519 8.055 8.907 0.1001 -0.1151 -0.7109 30928TIP3 H149358 9.611 8.027 8.905 0.6042 1.2779 1.0430 30928TIP3 H249359 9.504 8.091 8.820 1.9462 1.7252 -0.3471 30929TIP3 OH249360 6.563 9.785 10.121 0.3538 0.2824 0.2254 30929TIP3 H149361 6.601 9.701 10.095 0.5267 0.2155 0.6924 30929TIP3 H249362 6.479 9.789 10.074 1.2357 0.7526 -1.3662 30930TIP3 OH249363 10.276 0.800 9.772 -0.5253 0.2724 -0.0406 30930TIP3 H149364 10.267 0.719 9.722 -0.7005 -0.0908 0.5627 30930TIP3 H249365 10.282 0.771 9.863 -0.0787 0.9135 0.1374 30931TIP3 OH249366 1.989 5.295 4.593 -0.4334 0.2507 -0.5502 30931TIP3 H149367 1.930 5.265 4.662 1.1543 -1.8323 0.0145 30931TIP3 H249368 1.975 5.234 4.521 -0.0804 0.7092 -1.0157 30932TIP3 OH249369 11.056 7.272 4.090 1.2111 0.2138 -0.0139 30932TIP3 H149370 11.144 7.259 4.126 0.4658 -0.5185 1.6757 30932TIP3 H249371 10.999 7.277 4.167 -0.3858 -0.6061 -1.0736 30933TIP3 OH249372 1.544 2.470 3.683 0.0804 -0.7594 -0.6012 30933TIP3 H149373 1.585 2.551 3.712 -1.5298 -0.1561 0.1156 30933TIP3 H249374 1.480 2.497 3.617 -1.6838 -1.1788 0.8552 30934TIP3 OH249375 1.655 6.352 3.779 -0.1100 0.1843 0.2682 30934TIP3 H149376 1.671 6.280 3.839 -0.0051 -0.6679 -0.7623 30934TIP3 H249377 1.684 6.320 3.694 -0.1068 1.4250 -0.2204 30935TIP3 OH249378 7.574 9.251 1.758 -0.4295 -0.9603 0.4871 30935TIP3 H149379 7.546 9.319 1.819 -0.4542 -0.5441 0.0164 30935TIP3 H249380 7.664 9.231 1.785 -0.1074 -0.1041 0.0742 30936TIP3 OH249381 0.758 5.739 9.563 0.6326 -0.0972 -0.6952 30936TIP3 H149382 0.720 5.781 9.640 0.6924 -2.8973 0.9948 30936TIP3 H249383 0.850 5.766 9.565 0.5737 0.0850 0.0566 30937TIP3 OH249384 6.056 6.026 2.116 -0.0501 0.1694 0.0066 30937TIP3 H149385 6.063 6.017 2.021 1.1673 -1.1518 0.1898 30937TIP3 H249386 6.056 6.121 2.131 -1.7361 0.4359 -1.3666 30938TIP3 OH249387 9.242 5.251 0.517 -0.0669 -0.0489 0.2323 30938TIP3 H149388 9.185 5.321 0.485 -0.9216 -0.6357 0.4491 30938TIP3 H249389 9.318 5.254 0.458 0.1768 1.4033 0.5662 30939TIP3 OH249390 7.592 4.893 3.784 0.3865 0.5323 0.3885 30939TIP3 H149391 7.650 4.820 3.764 0.4051 0.3973 0.9211 30939TIP3 H249392 7.504 4.854 3.786 0.3339 0.6336 0.1163 30940TIP3 OH249393 1.209 2.100 3.823 -0.4687 0.2643 0.5441 30940TIP3 H149394 1.156 2.158 3.878 -0.5498 -0.4340 1.2361 30940TIP3 H249395 1.246 2.037 3.885 1.0876 0.6567 0.0648 30941TIP3 OH249396 6.175 11.717 9.562 0.2243 0.3521 -0.3615 30941TIP3 H149397 6.095 11.764 9.586 0.0902 -1.0570 2.3311 30941TIP3 H249398 6.146 11.627 9.545 1.1195 0.0631 -0.4036 30942TIP3 OH249399 4.596 11.076 9.460 0.1354 -0.1269 -0.1568 30942TIP3 H149400 4.524 11.045 9.514 0.7920 0.3736 1.0554 30942TIP3 H249401 4.559 11.149 9.410 -0.3904 -0.3365 -0.0714 30943TIP3 OH249402 6.488 3.376 10.317 0.0538 -0.3292 -0.3245 30943TIP3 H149403 6.430 3.344 10.386 -2.4576 0.8507 -1.7168 30943TIP3 H249404 6.431 3.382 10.240 2.3724 -0.1739 -2.1138 30944TIP3 OH249405 8.537 3.318 2.652 0.1584 -0.2184 0.6251 30944TIP3 H149406 8.562 3.388 2.712 0.2562 -1.0030 1.5248 30944TIP3 H249407 8.606 3.253 2.661 0.6766 0.0593 -1.0689 30945TIP3 OH249408 4.414 4.480 10.611 -0.2879 -0.1377 -0.4167 30945TIP3 H149409 4.383 4.570 10.622 -1.4672 -0.5213 -0.4899 30945TIP3 H249410 4.369 4.430 10.679 0.0373 -0.7506 -0.6422 30946TIP3 OH249411 10.679 3.753 8.778 -0.3479 -0.3298 0.4067 30946TIP3 H149412 10.686 3.781 8.869 0.3936 0.9873 -0.0294 30946TIP3 H249413 10.610 3.807 8.741 0.2839 0.1193 -0.1442 30947TIP3 OH249414 9.983 5.520 10.022 -0.3719 0.0472 0.1886 30947TIP3 H149415 10.030 5.444 9.987 -0.6766 -0.0373 -0.0428 30947TIP3 H249416 9.946 5.563 9.945 1.2769 1.4451 0.1442 30948TIP3 OH249417 10.602 7.661 9.526 -0.2228 -0.6494 0.0668 30948TIP3 H149418 10.556 7.715 9.462 -1.1790 -0.0512 1.2159 30948TIP3 H249419 10.680 7.629 9.479 0.3286 1.6366 -0.7043 30949TIP3 OH249420 8.905 5.113 1.194 -0.4799 -0.3913 0.1873 30949TIP3 H149421 8.911 5.105 1.289 -2.5186 0.4330 0.4369 30949TIP3 H249422 8.990 5.146 1.167 0.1089 -0.5834 1.7231 30950TIP3 OH249423 2.421 1.913 12.523 0.5735 -0.3493 -0.4178 30950TIP3 H149424 2.380 1.828 12.505 -2.5059 0.9384 -0.2136 30950TIP3 H249425 2.439 1.911 12.617 0.3319 -0.7224 -0.3743 30951TIP3 OH249426 9.512 4.184 1.269 0.0598 -0.7760 -0.2449 30951TIP3 H149427 9.539 4.094 1.291 0.8660 -0.5554 -0.3070 30951TIP3 H249428 9.594 4.234 1.267 -0.3415 -0.1221 -0.6151 30952TIP3 OH249429 7.818 11.607 10.377 -0.0847 0.1942 0.5199 30952TIP3 H149430 7.816 11.681 10.438 0.5106 0.6887 -0.0518 30952TIP3 H249431 7.910 11.586 10.367 -0.2967 -1.6633 1.8753 30953TIP3 OH249432 1.647 0.913 3.838 -0.5986 0.2908 0.1928 30953TIP3 H149433 1.577 0.973 3.866 -1.4208 -0.8870 0.7865 30953TIP3 H249434 1.609 0.826 3.850 0.0556 -0.3495 -1.9749 30954TIP3 OH249435 0.357 7.650 8.948 0.0668 -0.0002 0.0469 30954TIP3 H149436 0.270 7.659 8.986 -0.0162 1.0618 -0.3710 30954TIP3 H249437 0.355 7.705 8.870 0.3546 -1.8145 -1.2958 30955TIP3 OH249438 8.421 10.121 0.936 0.7626 -0.5707 0.5233 30955TIP3 H149439 8.489 10.143 0.873 -0.5135 0.1180 -0.6533 30955TIP3 H249440 8.369 10.054 0.892 0.4977 -0.8840 1.2977 30956TIP3 OH249441 2.087 8.179 10.941 -0.2869 -0.0081 -0.1725 30956TIP3 H149442 2.008 8.180 10.994 -0.1143 1.9046 0.1288 30956TIP3 H249443 2.156 8.149 11.001 -0.6211 -0.8611 -0.2055 30957TIP3 OH249444 7.758 3.563 1.258 -0.2823 -0.7329 0.2113 30957TIP3 H149445 7.824 3.633 1.254 -0.4757 -0.4803 1.2132 30957TIP3 H249446 7.719 3.562 1.170 -0.0028 0.1576 0.0639 30958TIP3 OH249447 1.217 4.483 11.602 -0.3710 0.0965 0.1931 30958TIP3 H149448 1.224 4.390 11.580 -0.4053 0.2122 -0.3094 30958TIP3 H249449 1.297 4.521 11.567 -0.8966 0.4579 -0.6316 30959TIP3 OH249450 1.868 0.741 11.188 0.3935 0.2668 -0.3264 30959TIP3 H149451 1.883 0.737 11.282 -0.6320 1.3383 -0.1044 30959TIP3 H249452 1.863 0.649 11.161 -0.0512 -0.0551 0.7920 30960TIP3 OH249453 5.443 7.810 8.866 0.3095 0.5280 -0.1621 30960TIP3 H149454 5.405 7.887 8.907 0.8014 0.1450 1.0625 30960TIP3 H249455 5.400 7.805 8.780 -2.0942 0.3772 0.9438 30961TIP3 OH249456 7.007 9.549 10.978 0.0690 -0.6654 -0.0415 30961TIP3 H149457 6.925 9.548 10.929 0.3420 -3.0252 -0.5640 30961TIP3 H249458 6.981 9.539 11.069 -0.2621 -0.6715 -0.1377 30962TIP3 OH249459 11.654 4.953 10.600 0.2586 -0.1849 0.2566 30962TIP3 H149460 11.726 5.012 10.580 -0.2149 0.7097 1.1471 30962TIP3 H249461 11.662 4.883 10.534 1.1539 0.5608 -0.4578 30963TIP3 OH249462 8.824 4.038 0.898 0.3549 -0.5621 -0.2931 30963TIP3 H149463 8.892 4.101 0.921 1.9490 -1.8169 -1.4015 30963TIP3 H249464 8.846 3.959 0.947 -0.7109 -0.7880 -0.1478 30964TIP3 OH249465 9.145 10.533 11.274 0.1461 0.2535 0.5830 30964TIP3 H149466 9.083 10.540 11.202 0.5160 0.9532 0.3189 30964TIP3 H249467 9.176 10.623 11.288 1.2990 -0.1151 0.5359 30965TIP3 OH249468 10.548 0.790 12.594 0.2391 -0.2113 0.2520 30965TIP3 H149469 10.497 0.826 12.522 0.3543 1.4952 0.9712 30965TIP3 H249470 10.570 0.701 12.566 -1.7185 -0.4277 -0.7743 30966TIP3 OH249471 6.684 8.551 1.593 0.2010 0.1327 -0.3004 30966TIP3 H149472 6.603 8.560 1.543 0.3474 0.9572 -0.4093 30966TIP3 H249473 6.754 8.559 1.528 0.3802 -1.0013 -0.2687 30967TIP3 OH249474 6.592 0.509 1.563 -0.2160 0.0795 0.7174 30967TIP3 H149475 6.538 0.458 1.503 -0.0671 0.2104 0.4713 30967TIP3 H249476 6.534 0.578 1.595 0.3002 1.3640 -0.9746 30968TIP3 OH249477 3.459 11.582 1.604 -0.0760 0.4184 0.4382 30968TIP3 H149478 3.544 11.587 1.561 -0.1702 -0.4132 0.1296 30968TIP3 H249479 3.472 11.625 1.689 1.1875 -1.3598 1.2071 30969TIP3 OH249480 6.954 0.080 2.157 0.4649 0.4869 -0.1368 30969TIP3 H149481 6.875 0.133 2.162 0.0104 -0.1449 -0.3694 30969TIP3 H249482 6.924 -0.009 2.177 1.2728 0.3738 0.6281 30970TIP3 OH249483 11.574 11.177 10.259 -0.1397 0.3500 0.3331 30970TIP3 H149484 11.540 11.262 10.288 -0.8910 0.3935 -0.6390 30970TIP3 H249485 11.509 11.113 10.289 -0.8278 0.3763 -1.0162 30971TIP3 OH249486 3.721 0.137 2.987 0.3173 -0.3018 0.4011 30971TIP3 H149487 3.726 0.053 3.032 0.5680 -0.5334 -0.0523 30971TIP3 H249488 3.654 0.186 3.035 -1.7132 -1.7068 -0.8728 30972TIP3 OH249489 8.802 9.944 0.624 -0.2192 0.0862 0.5470 30972TIP3 H149490 8.839 9.954 0.712 -0.9354 -2.1315 1.1641 30972TIP3 H249491 8.796 9.849 0.612 -1.3531 0.3668 -1.3850 30973TIP3 OH249492 5.850 5.752 1.021 0.2993 -0.2106 -0.2423 30973TIP3 H149493 5.913 5.728 1.089 1.6955 2.7171 -0.3238 30973TIP3 H249494 5.890 5.827 0.977 -2.4351 0.6367 -1.5439 30974TIP3 OH249495 5.136 4.503 10.895 0.0492 0.1745 -0.0129 30974TIP3 H149496 5.153 4.453 10.974 -0.9186 0.8158 0.6258 30974TIP3 H249497 5.176 4.452 10.825 -0.5238 -1.2591 0.6626 30975TIP3 OH249498 10.944 7.943 3.696 -0.1097 0.8673 -0.7571 30975TIP3 H149499 10.952 7.916 3.604 0.6107 1.0976 -0.7610 30975TIP3 H249500 10.849 7.949 3.710 -0.2733 -0.4881 -1.1026 30976TIP3 OH249501 7.434 4.145 4.223 0.4306 -0.2961 0.3625 30976TIP3 H149502 7.458 4.128 4.315 -1.9388 -1.0613 0.9111 30976TIP3 H249503 7.429 4.058 4.184 -1.1988 -0.1787 0.2614 30977TIP3 OH249504 0.438 5.598 2.706 -0.1357 -0.2277 -0.2455 30977TIP3 H149505 0.487 5.536 2.653 -0.7571 -0.4900 -0.5264 30977TIP3 H249506 0.495 5.674 2.713 -0.4668 0.2403 -2.2038 30978TIP3 OH249507 5.221 9.238 9.459 -0.9206 -0.7999 0.2250 30978TIP3 H149508 5.258 9.326 9.464 -1.2760 -0.6191 -0.2452 30978TIP3 H249509 5.228 9.204 9.548 0.3858 -0.7869 0.1341 30979TIP3 OH249510 2.927 5.948 8.365 0.6093 -0.0539 -0.0921 30979TIP3 H149511 2.978 5.875 8.401 0.1907 -0.2997 0.0087 30979TIP3 H249512 2.840 5.911 8.350 0.5157 0.3101 -0.4506 30980TIP3 OH249513 6.033 5.115 9.896 0.2177 -0.0362 -0.2857 30980TIP3 H149514 6.053 5.207 9.878 -0.3445 0.3754 1.0275 30980TIP3 H249515 6.018 5.076 9.810 -0.5735 1.3484 -0.7991 30981TIP3 OH249516 4.126 1.946 12.269 0.1455 0.2285 -0.1520 30981TIP3 H149517 4.063 1.912 12.333 0.0050 -0.2263 -0.5288 30981TIP3 H249518 4.212 1.932 12.310 -0.0224 2.5820 1.2222 30982TIP3 OH249519 11.677 1.679 12.640 0.5704 0.2145 0.0177 30982TIP3 H149520 11.661 1.752 12.581 0.1640 0.1190 0.0077 30982TIP3 H249521 11.768 1.689 12.668 2.3808 -2.1671 -4.0850 30983TIP3 OH249522 1.947 11.337 4.848 -0.5293 -0.4452 -0.4175 30983TIP3 H149523 1.901 11.253 4.851 -0.5190 -0.4290 0.3684 30983TIP3 H249524 1.907 11.382 4.774 -1.1332 -0.8107 -0.3296 30984TIP3 OH249525 6.836 5.677 2.910 -0.1014 -0.4213 0.3413 30984TIP3 H149526 6.876 5.667 2.997 -1.3270 1.1805 1.1551 30984TIP3 H249527 6.827 5.588 2.877 -0.1904 -1.1239 2.1484 30985TIP3 OH249528 7.810 5.981 12.746 0.2213 -0.0926 -0.1072 30985TIP3 H149529 7.877 5.953 12.809 -0.4989 -0.1300 0.6525 30985TIP3 H249530 7.784 5.900 12.703 0.6244 -0.0848 -0.3783 30986TIP3 OH249531 4.517 6.852 9.898 -0.0048 -0.0334 -0.0877 30986TIP3 H149532 4.523 6.775 9.954 0.0197 -0.4509 -0.6640 30986TIP3 H249533 4.583 6.838 9.831 0.3977 0.7572 0.1232 30987TIP3 OH249534 6.135 8.760 2.327 0.2969 -0.0309 0.4039 30987TIP3 H149535 6.188 8.839 2.340 0.6398 -0.2778 0.5363 30987TIP3 H249536 6.111 8.763 2.235 -0.8714 0.9480 0.7132 30988TIP3 OH249537 0.626 11.590 11.508 -0.7713 0.3541 0.4599 30988TIP3 H149538 0.541 11.552 11.529 -2.3590 2.3968 -1.7894 30988TIP3 H249539 0.607 11.664 11.450 2.5274 1.0757 0.0489 30989TIP3 OH249540 9.609 9.977 1.824 -0.5900 0.1647 0.0403 30989TIP3 H149541 9.668 10.047 1.796 -0.4104 0.4660 1.1115 30989TIP3 H249542 9.668 9.907 1.854 -0.6903 -1.4584 -3.1553 30990TIP3 OH249543 10.604 3.355 10.060 -0.0503 0.0254 0.4240 30990TIP3 H149544 10.557 3.382 10.138 1.7123 -0.0944 1.5781 30990TIP3 H249545 10.696 3.365 10.082 0.6014 -2.8181 -0.5808 30991TIP3 OH249546 3.582 1.396 11.952 -0.0039 0.3564 -0.1381 30991TIP3 H149547 3.495 1.378 11.917 0.4450 -2.4895 0.0094 30991TIP3 H249548 3.632 1.428 11.877 -1.1092 2.1210 -0.2035 30992TIP3 OH249549 9.648 10.926 3.773 -0.4212 0.5857 0.1441 30992TIP3 H149550 9.638 10.940 3.867 0.4285 -0.5459 0.4207 30992TIP3 H249551 9.561 10.898 3.744 -0.4683 0.0944 0.7559 30993TIP3 OH249552 8.334 4.530 10.532 0.3903 0.2995 0.3159 30993TIP3 H149553 8.285 4.520 10.613 0.3180 -0.1352 0.2171 30993TIP3 H249554 8.310 4.455 10.479 0.6670 0.4237 0.0079 30994TIP3 OH249555 5.589 6.543 3.568 -0.2520 -0.1581 -0.2364 30994TIP3 H149556 5.532 6.530 3.492 0.8560 -1.7801 -0.8367 30994TIP3 H249557 5.673 6.506 3.542 0.9539 1.6615 0.8390 30995TIP3 OH249558 5.337 7.226 1.959 0.0823 -0.1414 0.1365 30995TIP3 H149559 5.377 7.308 1.990 -0.1232 0.5514 -1.3380 30995TIP3 H249560 5.335 7.170 2.036 3.3431 -0.0086 0.4885 30996TIP3 OH249561 8.172 1.562 10.675 0.3079 -0.2952 0.4178 30996TIP3 H149562 8.118 1.484 10.684 -0.3072 -0.5859 -3.7877 30996TIP3 H249563 8.109 1.633 10.662 0.9082 0.3863 1.1123 30997TIP3 OH249564 1.173 4.643 10.021 0.2027 0.6977 -0.0207 30997TIP3 H149565 1.207 4.556 10.001 1.5698 1.2416 -0.1896 30997TIP3 H249566 1.127 4.670 9.941 1.5113 0.9236 -0.7222 30998TIP3 OH249567 11.497 9.144 8.249 0.2321 0.3074 0.5052 30998TIP3 H149568 11.413 9.179 8.217 -0.8747 1.5667 4.2743 30998TIP3 H249569 11.548 9.222 8.271 1.6398 -0.4768 0.0970 30999TIP3 OH249570 0.035 0.644 12.599 -0.0991 0.2101 -0.3207 30999TIP3 H149571 0.015 0.580 12.668 2.8186 -0.3873 0.0880 30999TIP3 H249572 0.022 0.596 12.517 1.5238 -0.8006 -0.0269 31000TIP3 OH249573 5.406 0.194 4.160 0.2779 -0.4809 0.0368 31000TIP3 H149574 5.342 0.233 4.100 1.6937 -0.2083 -1.3552 31000TIP3 H249575 5.439 0.268 4.211 -0.8226 -0.6921 1.0989 31001TIP3 OH249576 8.826 10.495 2.811 -0.4361 -0.1429 -0.2659 31001TIP3 H149577 8.905 10.521 2.857 -0.9347 -0.1442 0.6111 31001TIP3 H249578 8.793 10.575 2.771 0.5245 -0.3152 -1.4913 31002TIP3 OH249579 10.245 3.427 3.212 0.0382 0.0016 -0.4033 31002TIP3 H149580 10.170 3.387 3.257 -0.5156 -0.1941 -1.4713 31002TIP3 H249581 10.270 3.362 3.146 1.7944 -0.3760 0.5651 31003TIP3 OH249582 6.411 11.930 8.176 0.1177 0.0590 0.6024 31003TIP3 H149583 6.344 11.953 8.241 0.0177 -1.6885 1.1666 31003TIP3 H249584 6.376 11.853 8.132 1.0061 0.1523 -0.2904 31004TIP3 OH249585 0.648 8.135 12.423 0.5441 0.0584 0.2320 31004TIP3 H149586 0.610 8.111 12.507 -1.5897 0.2201 -0.6448 31004TIP3 H249587 0.641 8.056 12.370 -1.1002 0.8280 -0.7814 31005TIP3 OH249588 2.932 1.495 0.202 -0.1494 -0.4588 -0.0043 31005TIP3 H149589 2.975 1.526 0.281 0.0829 -1.9415 0.4803 31005TIP3 H249590 3.002 1.489 0.136 -0.2871 0.4863 -0.2441 31006TIP3 OH249591 0.599 2.830 1.560 0.4762 -0.1416 -0.7582 31006TIP3 H149592 0.652 2.815 1.481 1.9138 -0.2762 0.2088 31006TIP3 H249593 0.524 2.772 1.549 0.4420 0.1388 -2.2195 31007TIP3 OH249594 5.844 5.908 1.647 0.0363 -0.5881 0.2728 31007TIP3 H149595 5.795 5.829 1.666 0.1124 -0.9176 -0.8404 31007TIP3 H249596 5.792 5.955 1.583 2.0401 -1.9570 -2.5728 31008TIP3 OH249597 9.034 11.849 3.879 0.5984 0.0744 -0.4628 31008TIP3 H149598 9.070 11.773 3.833 1.2645 0.6693 -0.9565 31008TIP3 H249599 9.043 11.829 3.972 -0.7228 -1.1318 -0.5625 31009TIP3 OH249600 10.606 7.815 11.872 0.3545 0.1875 0.0320 31009TIP3 H149601 10.577 7.790 11.785 1.5699 -1.3529 0.0308 31009TIP3 H249602 10.702 7.815 11.867 0.5607 4.4356 0.2069 31010TIP3 OH249603 10.989 5.776 8.823 0.2522 -0.0935 -0.3214 31010TIP3 H149604 10.893 5.774 8.815 0.0371 0.7878 1.5379 31010TIP3 H249605 11.020 5.786 8.734 -1.3335 -1.7710 -1.1243 31011TIP3 OH249606 10.497 3.565 3.677 -0.6329 -0.1953 0.3387 31011TIP3 H149607 10.541 3.588 3.759 -0.5219 0.8209 0.0106 31011TIP3 H249608 10.525 3.632 3.615 -1.0127 -0.7365 -0.4344 31012TIP3 OH249609 11.717 10.884 10.305 0.0999 -0.0804 0.5031 31012TIP3 H149610 11.759 10.952 10.358 1.1661 0.2106 -0.6554 31012TIP3 H249611 11.635 10.923 10.276 1.7584 1.7771 -2.1519 31013TIP3 OH249612 4.946 11.387 12.768 -0.2181 0.0338 0.0373 31013TIP3 H149613 5.037 11.411 12.784 0.1692 -1.1383 -0.2839 31013TIP3 H249614 4.895 11.459 12.806 0.8241 0.5306 0.5417 31014TIP3 OH249615 5.960 1.505 8.845 -0.4634 0.2999 -0.1928 31014TIP3 H149616 6.041 1.529 8.800 0.6405 -0.3004 1.3783 31014TIP3 H249617 5.901 1.477 8.775 -0.4512 3.6349 -1.7033 31015TIP3 OH249618 5.180 0.251 3.995 -0.2221 0.1616 0.2067 31015TIP3 H149619 5.177 0.179 3.931 1.0516 -0.3780 0.7031 31015TIP3 H249620 5.093 0.252 4.034 -0.3509 -0.9601 0.0081 31016TIP3 OH249621 2.839 3.439 11.685 0.3300 0.2990 -0.2816 31016TIP3 H149622 2.771 3.492 11.645 0.1700 -0.3896 -0.9461 31016TIP3 H249623 2.895 3.411 11.612 1.0343 0.4449 0.1933 31017TIP3 OH249624 2.765 1.592 3.190 -0.1031 0.1911 -0.8325 31017TIP3 H149625 2.832 1.578 3.256 -0.7739 -3.2288 -0.6867 31017TIP3 H249626 2.812 1.590 3.107 0.0401 -2.7248 -0.7649 31018TIP3 OH249627 9.280 8.192 8.568 -0.0424 -0.0444 0.1149 31018TIP3 H149628 9.367 8.201 8.607 -0.2706 0.6741 0.4715 31018TIP3 H249629 9.272 8.098 8.549 1.3197 0.0562 -1.1248 31019TIP3 OH249630 6.094 4.736 3.350 1.1861 -0.1793 -1.5651 31019TIP3 H149631 6.179 4.729 3.393 1.6924 0.6617 -2.3880 31019TIP3 H249632 6.062 4.646 3.345 2.2346 -0.5576 -1.6425 31020TIP3 OH249633 11.183 5.563 3.865 -0.4995 -0.1590 0.5047 31020TIP3 H149634 11.092 5.582 3.889 0.2630 0.8507 2.9411 31020TIP3 H249635 11.235 5.628 3.912 1.5592 -1.4107 0.1138 31021TIP3 OH249636 11.077 0.593 0.038 -0.7919 -0.0943 0.2394 31021TIP3 H149637 10.986 0.589 0.010 -0.7311 1.3605 -0.3127 31021TIP3 H249638 11.074 0.632 0.125 -0.7182 -0.2420 0.3070 31022TIP3 OH249639 8.960 6.501 8.795 -0.3990 -0.4470 0.2451 31022TIP3 H149640 8.981 6.465 8.881 -1.1297 0.7835 0.9667 31022TIP3 H249641 9.029 6.468 8.738 0.1339 -1.2380 1.3079 31023TIP3 OH249642 6.106 8.716 2.800 0.2212 -0.4384 -0.2452 31023TIP3 H149643 6.069 8.802 2.780 -2.1520 -1.3774 -0.1992 31023TIP3 H249644 6.105 8.669 2.717 0.2796 -0.8382 -0.0254 31024TIP3 OH249645 7.789 5.364 9.311 0.2531 0.2440 -0.2539 31024TIP3 H149646 7.739 5.344 9.390 -3.3154 2.2459 -1.7542 31024TIP3 H249647 7.772 5.291 9.253 0.3986 0.1868 -0.2248 31025TIP3 OH249648 5.152 3.640 11.203 -0.5524 0.7339 -0.5211 31025TIP3 H149649 5.219 3.573 11.204 -1.1700 0.1125 0.2249 31025TIP3 H249650 5.199 3.722 11.221 0.4353 0.7620 -2.9226 31026TIP3 OH249651 5.112 10.388 2.869 0.1552 -0.3846 -0.3080 31026TIP3 H149652 5.083 10.425 2.786 1.7205 1.8385 0.0492 31026TIP3 H249653 5.159 10.308 2.845 -0.6824 -0.5700 -1.3996 31027TIP3 OH249654 8.649 8.306 10.630 0.1169 -0.3467 0.3192 31027TIP3 H149655 8.563 8.285 10.664 0.1347 2.4221 2.4325 31027TIP3 H249656 8.710 8.258 10.686 0.0312 -1.0056 -0.1329 31028TIP3 OH249657 4.095 11.072 1.491 0.3091 -0.0006 -0.1679 31028TIP3 H149658 4.158 11.016 1.446 -0.0274 0.2951 -1.0311 31028TIP3 H249659 4.046 11.114 1.421 0.5774 1.4083 0.4572 31029TIP3 OH249660 1.812 7.630 11.582 -0.0932 0.5890 0.3630 31029TIP3 H149661 1.721 7.603 11.575 0.5184 -2.0220 1.1940 31029TIP3 H249662 1.813 7.694 11.653 -1.0280 -1.1771 2.0828 31030TIP3 OH249663 6.332 9.576 0.257 0.1433 -0.8299 -0.3236 31030TIP3 H149664 6.381 9.564 0.175 1.9411 -1.8501 0.8248 31030TIP3 H249665 6.376 9.649 0.300 -1.5214 0.4664 -0.7355 31031TIP3 OH249666 1.650 11.826 3.054 0.2944 0.3500 -0.1029 31031TIP3 H149667 1.635 11.909 3.099 0.2959 0.1268 0.3192 31031TIP3 H249668 1.574 11.772 3.078 0.3262 0.2070 -0.3199 31032TIP3 OH249669 4.854 8.007 10.334 -0.5843 -0.4212 -0.0604 31032TIP3 H149670 4.920 8.059 10.380 -1.5053 -0.3907 1.2985 31032TIP3 H249671 4.856 8.040 10.244 2.3275 -1.4990 -0.5252 31033TIP3 OH249672 8.130 10.452 0.868 0.7060 0.2064 0.0066 31033TIP3 H149673 8.121 10.430 0.961 1.1907 0.5422 0.1367 31033TIP3 H249674 8.067 10.396 0.824 1.5049 -1.0273 0.3842 31034TIP3 OH249675 2.186 0.305 1.276 0.2814 0.0704 -0.4008 31034TIP3 H149676 2.111 0.302 1.335 0.8197 0.6837 0.3406 31034TIP3 H249677 2.221 0.216 1.278 1.3656 0.4686 1.6840 31035TIP3 OH249678 9.771 3.519 3.187 0.1062 0.5225 -0.1605 31035TIP3 H149679 9.851 3.572 3.195 -0.4458 1.2734 0.4915 31035TIP3 H249680 9.700 3.582 3.186 -0.5847 -0.2040 0.8369 31036TIP3 OH249681 4.012 5.724 11.662 0.3270 0.1156 0.1333 31036TIP3 H149682 4.007 5.738 11.567 0.6128 0.8827 0.2234 31036TIP3 H249683 4.014 5.629 11.672 -0.6556 -0.0037 -0.5767 31037TIP3 OH249684 7.227 10.571 2.804 -0.7717 -0.2252 -0.4028 31037TIP3 H149685 7.251 10.478 2.802 -0.6113 -0.1749 -1.6856 31037TIP3 H249686 7.303 10.615 2.840 0.0490 -0.3715 -1.8699 31038TIP3 OH249687 6.245 8.893 10.189 0.4014 0.0284 -0.2289 31038TIP3 H149688 6.331 8.880 10.149 0.2222 -0.2073 -0.5317 31038TIP3 H249689 6.263 8.948 10.265 0.8417 -0.1300 -0.2143 31039TIP3 OH249690 0.100 8.874 0.949 -0.0061 0.5013 0.3187 31039TIP3 H149691 0.036 8.944 0.936 0.7837 1.1538 -0.1569 31039TIP3 H249692 0.129 8.853 0.860 -2.3077 -2.4680 0.1201 31040TIP3 OH249693 2.937 11.731 1.511 0.1928 0.4120 0.2808 31040TIP3 H149694 3.029 11.712 1.490 0.5342 1.3694 0.8364 31040TIP3 H249695 2.923 11.820 1.478 -1.2045 -0.5070 -1.8106 31041TIP3 OH249696 2.483 7.937 12.699 -0.1847 -0.2766 0.6253 31041TIP3 H149697 2.483 7.853 12.653 -0.7584 -0.0072 0.1231 31041TIP3 H249698 2.394 7.947 12.732 -0.7468 1.1088 -1.1609 31042TIP3 OH249699 4.050 9.817 11.812 -0.1071 0.1160 -0.0463 31042TIP3 H149700 4.118 9.845 11.874 -0.6376 1.7078 -0.1210 31042TIP3 H249701 3.987 9.768 11.865 1.1345 -1.5156 -0.0056 31043TIP3 OH249702 3.358 3.527 3.235 -0.2058 0.3434 -0.1512 31043TIP3 H149703 3.318 3.520 3.322 1.0848 0.5805 0.4779 31043TIP3 H249704 3.283 3.529 3.175 -1.0852 -2.4754 0.7165 31044TIP3 OH249705 9.420 1.814 2.578 0.1260 -0.1905 0.1077 31044TIP3 H149706 9.361 1.801 2.503 -1.0163 1.0748 0.7345 31044TIP3 H249707 9.473 1.890 2.552 -1.2311 1.1553 1.0854 31045TIP3 OH249708 1.502 7.636 1.436 -0.0008 0.1101 0.0822 31045TIP3 H149709 1.444 7.698 1.394 -1.9225 -1.6322 -0.0097 31045TIP3 H249710 1.556 7.601 1.365 -0.4764 0.0702 -0.2649 31046TIP3 OH249711 7.794 3.926 8.401 -0.1408 0.3635 -0.0368 31046TIP3 H149712 7.829 3.862 8.462 0.2935 0.7198 0.0899 31046TIP3 H249713 7.867 3.945 8.342 -0.9502 -1.0767 -1.6008 31047TIP3 OH249714 4.395 11.223 1.911 -0.0318 -0.2677 -0.0940 31047TIP3 H149715 4.382 11.202 1.819 2.1990 0.6008 -0.6751 31047TIP3 H249716 4.488 11.248 1.917 -0.1463 -0.1971 2.3636 31048TIP3 OH249717 6.989 4.338 12.246 -0.1100 -0.1050 -0.5628 31048TIP3 H149718 7.078 4.360 12.218 0.2107 -0.8034 -0.1265 31048TIP3 H249719 6.977 4.388 12.327 0.3099 -0.8541 -0.0214 31049TIP3 OH249720 2.890 2.880 12.259 0.1822 -0.6826 0.3251 31049TIP3 H149721 2.835 2.949 12.296 -0.6334 -0.6634 -0.8691 31049TIP3 H249722 2.904 2.907 12.169 1.9804 -0.8227 0.5384 31050TIP3 OH249723 7.720 7.219 2.819 -0.5255 0.1305 0.1870 31050TIP3 H149724 7.796 7.277 2.827 -0.5610 0.2039 0.0064 31050TIP3 H249725 7.651 7.261 2.870 -0.2679 -0.2383 0.8371 31051TIP3 OH249726 7.141 0.389 3.104 -0.1000 0.1164 -0.5409 31051TIP3 H149727 7.103 0.317 3.053 -1.0220 0.1920 0.0191 31051TIP3 H249728 7.181 0.446 3.038 1.1196 -1.1572 -0.9574 31052TIP3 OH249729 6.119 5.918 10.824 0.5746 0.2562 -0.1139 31052TIP3 H149730 6.131 6.011 10.806 1.3121 -0.0229 -1.2465 31052TIP3 H249731 6.208 5.885 10.838 0.4865 -0.5451 -1.2952 31053TIP3 OH249732 6.859 7.992 4.105 -0.4702 0.5611 -0.0909 31053TIP3 H149733 6.818 7.932 4.168 -1.9432 1.1031 -0.5092 31053TIP3 H249734 6.939 7.947 4.079 -1.6367 -1.3574 -0.5692 31054TIP3 OH249735 1.778 1.356 11.780 0.1891 -0.0254 -0.0869 31054TIP3 H149736 1.856 1.320 11.821 -1.3426 -1.2873 1.9326 31054TIP3 H249737 1.760 1.298 11.707 1.3977 0.6008 -0.9167 31055TIP3 OH249738 1.160 0.712 11.352 0.2554 0.3437 0.7043 31055TIP3 H149739 1.128 0.693 11.264 0.9489 1.2575 0.2367 31055TIP3 H249740 1.082 0.710 11.407 -0.9184 3.8870 -0.6053 31056TIP3 OH249741 4.062 3.031 11.638 -0.2694 -0.3096 0.2651 31056TIP3 H149742 4.055 3.126 11.627 -0.7443 -0.1977 1.3449 31056TIP3 H249743 4.121 3.020 11.713 2.6184 -0.9805 -1.9513 31057TIP3 OH249744 5.053 4.160 1.839 -0.3115 -0.3781 0.3879 31057TIP3 H149745 5.011 4.074 1.846 0.9036 -0.9231 1.3887 31057TIP3 H249746 5.017 4.210 1.913 -1.2782 0.1244 -0.3922 31058TIP3 OH249747 9.253 9.289 2.182 0.1171 -0.0185 -0.3041 31058TIP3 H149748 9.348 9.285 2.191 0.2764 -0.8922 -2.0814 31058TIP3 H249749 9.235 9.378 2.150 0.5674 -0.5059 -2.0149 31059TIP3 OH249750 4.284 6.708 11.099 0.6412 0.2546 -0.8903 31059TIP3 H149751 4.324 6.621 11.089 -0.0424 -0.5428 2.1223 31059TIP3 H249752 4.191 6.690 11.112 0.2460 1.5960 -1.6517 31060TIP3 OH249753 8.827 7.820 5.244 -0.1636 -0.1620 0.4520 31060TIP3 H149754 8.902 7.862 5.201 0.6079 -1.1249 0.8347 31060TIP3 H249755 8.752 7.875 5.219 0.2739 -0.5275 -1.9322 31061TIP3 OH249756 10.688 3.113 3.656 0.1965 -0.5972 -0.0701 31061TIP3 H149757 10.664 3.021 3.641 2.4866 -1.0668 -1.2899 31061TIP3 H249758 10.613 3.163 3.626 0.1202 -1.9887 -2.4475 31062TIP3 OH249759 9.300 4.744 8.568 0.4941 0.2546 -0.5606 31062TIP3 H149760 9.277 4.831 8.535 1.1236 0.1133 -1.4133 31062TIP3 H249761 9.251 4.684 8.512 -2.3717 0.0644 1.9402 31063TIP3 OH249762 10.482 0.419 10.145 -0.1871 0.4020 0.7734 31063TIP3 H149763 10.543 0.368 10.092 -1.1449 -0.5802 0.5920 31063TIP3 H249764 10.448 0.485 10.085 -0.6861 -0.2225 0.3528 31064TIP3 OH249765 3.670 5.370 1.322 -0.4482 -0.5959 0.2159 31064TIP3 H149766 3.635 5.400 1.406 0.3532 0.2899 0.2560 31064TIP3 H249767 3.765 5.374 1.333 -0.3129 0.2918 -0.9754 31065TIP3 OH249768 7.208 10.076 2.836 -0.0329 0.3473 0.0478 31065TIP3 H149769 7.205 10.003 2.898 1.7840 -2.4781 -2.8380 31065TIP3 H249770 7.197 10.034 2.750 2.0407 3.3382 -1.8695 31066TIP3 OH249771 5.902 1.513 1.993 -0.6988 0.3027 0.2851 31066TIP3 H149772 5.860 1.581 1.941 1.8758 1.4171 -0.4599 31066TIP3 H249773 5.946 1.560 2.063 -0.4590 -0.7935 0.8879 31067TIP3 OH249774 1.648 11.858 9.456 0.1938 0.5040 -0.1233 31067TIP3 H149775 1.660 11.849 9.551 0.1565 1.9579 0.0440 31067TIP3 H249776 1.732 11.830 9.419 -0.2191 -1.3409 0.2195 31068TIP3 OH249777 3.002 4.096 10.858 0.3893 0.0785 0.3646 31068TIP3 H149778 3.053 4.081 10.938 1.0624 1.2528 0.1830 31068TIP3 H249779 3.063 4.139 10.799 0.3291 -2.0362 -1.3575 31069TIP3 OH249780 6.521 5.594 1.234 -0.5959 0.2431 -0.2239 31069TIP3 H149781 6.572 5.626 1.160 0.5380 -1.2240 -0.1345 31069TIP3 H249782 6.509 5.501 1.217 -0.2154 -0.1606 1.4551 31070TIP3 OH249783 6.253 0.877 3.226 -0.1036 0.4617 -0.4283 31070TIP3 H149784 6.331 0.883 3.170 0.1073 1.2968 -0.0584 31070TIP3 H249785 6.271 0.937 3.299 -1.0788 0.6465 -0.3279 31071TIP3 OH249786 6.527 2.962 10.703 -0.0912 0.8253 -0.0357 31071TIP3 H149787 6.467 2.991 10.771 0.3679 1.4012 0.1360 31071TIP3 H249788 6.519 2.867 10.702 -2.9679 0.9772 -1.8289 31072TIP3 OH249789 4.359 11.925 2.225 0.2520 0.2594 0.4501 31072TIP3 H149790 4.293 11.870 2.267 1.1684 1.4855 3.8010 31072TIP3 H249791 4.436 11.869 2.216 -0.1036 -0.1486 -0.0943 31073TIP3 OH249792 6.282 4.003 11.007 0.0689 -0.4712 -0.2343 31073TIP3 H149793 6.292 4.064 10.934 -1.0500 0.2378 0.1796 31073TIP3 H249794 6.307 3.918 10.970 -1.9855 -0.4337 -1.9370 31074TIP3 OH249795 6.300 8.259 11.259 -0.7335 0.2063 -0.5115 31074TIP3 H149796 6.237 8.329 11.275 -1.3408 -0.3290 -0.5147 31074TIP3 H249797 6.311 8.258 11.164 -0.0791 0.8443 -0.4490 31075TIP3 OH249798 9.521 4.735 1.186 0.0810 -0.1288 -0.4190 31075TIP3 H149799 9.556 4.759 1.272 -0.2046 0.8201 -0.5555 31075TIP3 H249800 9.426 4.734 1.198 -0.2612 3.6098 -1.5201 31076TIP3 OH249801 5.904 3.715 10.883 -0.2535 0.0615 0.1459 31076TIP3 H149802 5.814 3.711 10.914 -0.4291 -0.3974 -0.4087 31076TIP3 H249803 5.909 3.649 10.814 0.3035 0.6094 -0.3525 31077TIP3 OH249804 8.896 8.082 1.340 0.3909 -0.5558 -0.3410 31077TIP3 H149805 8.970 8.103 1.283 1.3033 1.4100 1.4106 31077TIP3 H249806 8.927 8.103 1.428 -2.5367 1.4312 0.3910 31078TIP3 OH249807 11.045 2.336 9.210 -0.2306 -0.8732 -0.4476 31078TIP3 H149808 11.012 2.247 9.224 -2.4624 -0.1131 -0.6373 31078TIP3 H249809 10.982 2.377 9.151 -0.3157 1.4433 1.1251 31079TIP3 OH249810 9.660 1.196 3.108 0.6103 -0.5710 0.2720 31079TIP3 H149811 9.612 1.115 3.125 -0.4237 -0.0589 -0.0834 31079TIP3 H249812 9.670 1.237 3.194 -0.7323 -0.0817 0.2154 31080TIP3 OH249813 9.590 8.872 0.856 -0.0973 0.7777 0.7818 31080TIP3 H149814 9.671 8.891 0.903 0.6419 1.1216 -0.5701 31080TIP3 H249815 9.616 8.872 0.764 -1.7872 1.6714 0.2701 31081TIP3 OH249816 2.769 7.835 10.474 -0.4053 -0.2662 0.1856 31081TIP3 H149817 2.811 7.828 10.560 -0.8295 -2.4194 0.2685 31081TIP3 H249818 2.798 7.921 10.441 -0.0855 0.5411 2.3620 31082TIP3 OH249819 1.742 0.480 11.747 -0.7841 0.0585 -0.0952 31082TIP3 H149820 1.783 0.401 11.713 -0.5950 0.1496 -0.0800 31082TIP3 H249821 1.698 0.519 11.672 -2.8772 -1.2773 0.3482 31083TIP3 OH249822 9.971 3.149 11.190 -0.0202 0.6564 0.4104 31083TIP3 H149823 10.027 3.073 11.205 -2.4153 -1.4582 -0.6609 31083TIP3 H249824 10.008 3.218 11.245 2.4068 -1.1883 1.2297 31084TIP3 OH249825 9.836 8.156 1.925 -0.5893 0.0812 -0.9066 31084TIP3 H149826 9.781 8.153 2.004 -1.0319 3.7684 -0.8746 31084TIP3 H249827 9.918 8.195 1.954 0.0236 -0.4061 -1.9307 31085TIP3 OH249828 9.258 7.985 10.319 0.2154 -0.2758 -0.4172 31085TIP3 H149829 9.231 7.895 10.339 -1.5629 0.0620 -1.0811 31085TIP3 H249830 9.304 8.015 10.397 -1.6218 -0.8552 0.9539 31086TIP3 OH249831 4.741 10.170 1.222 0.0208 0.0462 0.2119 31086TIP3 H149832 4.793 10.249 1.240 -0.3911 0.1489 0.9936 31086TIP3 H249833 4.788 10.127 1.151 -0.7625 1.9416 -1.5418 31087TIP3 OH249834 9.399 5.330 8.765 0.1070 -0.5733 0.3636 31087TIP3 H149835 9.426 5.259 8.823 1.0282 0.0595 0.7341 31087TIP3 H249836 9.442 5.311 8.681 0.0605 -0.6441 0.3557 31088TIP3 OH249837 4.319 0.329 0.293 0.4457 0.5583 0.0180 31088TIP3 H149838 4.340 0.318 0.386 0.6681 -0.3094 -0.1276 31088TIP3 H249839 4.256 0.259 0.274 -2.4628 2.8943 0.3625 31089TIP3 OH249840 1.979 1.883 0.118 -0.8044 -0.1047 -0.1045 31089TIP3 H149841 1.953 1.937 0.192 1.0211 1.2410 -0.3729 31089TIP3 H249842 2.033 1.941 0.064 -0.5658 -1.5881 -1.5430 31090TIP3 OH249843 8.699 9.593 12.521 0.1542 -0.3797 0.0807 31090TIP3 H149844 8.732 9.683 12.530 0.6388 -0.5467 0.0385 31090TIP3 H249845 8.770 9.538 12.555 -1.5730 -0.6298 3.6644 31091TIP3 OH249846 6.449 4.829 10.479 0.1630 0.0779 -0.5116 31091TIP3 H149847 6.511 4.831 10.552 -1.2235 0.8299 0.6754 31091TIP3 H249848 6.504 4.807 10.403 1.4540 -2.0510 0.9192 31092TIP3 OH249849 2.396 5.230 10.475 0.6335 -0.3839 0.3222 31092TIP3 H149850 2.350 5.205 10.555 1.4850 -0.6301 0.7436 31092TIP3 H249851 2.418 5.322 10.488 0.6454 -0.3842 0.3029 31093TIP3 OH249852 8.312 7.398 9.175 -0.2861 0.4635 -0.0368 31093TIP3 H149853 8.372 7.415 9.103 0.4244 -0.6660 0.2564 31093TIP3 H249854 8.357 7.432 9.252 -0.8137 1.1926 -0.0334 31094TIP3 OH249855 4.989 0.500 8.791 -0.2934 0.1786 -0.1170 31094TIP3 H149856 4.988 0.552 8.711 -0.0215 0.2935 -0.0440 31094TIP3 H249857 5.037 0.421 8.768 -1.0480 -0.2271 -0.3443 31095TIP3 OH249858 2.741 11.477 10.135 0.0067 0.0608 0.0139 31095TIP3 H149859 2.735 11.478 10.039 1.3968 2.1044 -0.1287 31095TIP3 H249860 2.791 11.398 10.155 0.3567 0.0087 -1.0170 31096TIP3 OH249861 3.436 2.393 2.674 -0.3667 -0.0851 0.0925 31096TIP3 H149862 3.483 2.406 2.592 -1.3162 -2.9232 -1.0128 31096TIP3 H249863 3.402 2.480 2.696 1.7447 1.1814 -1.3099 31097TIP3 OH249864 4.605 5.611 0.213 -0.1600 0.7956 0.0335 31097TIP3 H149865 4.676 5.624 0.150 0.8412 1.2826 1.2362 31097TIP3 H249866 4.571 5.699 0.230 -0.9341 0.5899 -0.3709 31098TIP3 OH249867 10.461 10.737 9.144 0.2074 -0.4522 -0.2214 31098TIP3 H149868 10.492 10.754 9.234 0.4909 -0.1294 -0.3790 31098TIP3 H249869 10.391 10.673 9.155 0.1049 -0.2642 0.2505 31099TIP3 OH249870 8.633 0.702 1.388 -0.1918 -0.2203 -0.2706 31099TIP3 H149871 8.636 0.653 1.470 -0.4698 0.2233 0.0055 31099TIP3 H249872 8.695 0.657 1.331 -0.7268 -1.1382 -0.1540 31100TIP3 OH249873 2.517 10.257 3.851 0.2695 0.3658 -0.1652 31100TIP3 H149874 2.539 10.188 3.788 1.1402 0.4398 0.0392 31100TIP3 H249875 2.598 10.307 3.860 -0.6269 2.1143 -1.1428 31101TIP3 OH249876 8.173 5.719 1.921 0.0807 -0.1767 -0.6754 31101TIP3 H149877 8.226 5.700 1.844 1.4620 -0.4972 0.3146 31101TIP3 H249878 8.173 5.638 1.972 0.1567 0.3598 0.2073 31102TIP3 OH249879 5.048 2.893 1.988 0.6863 -0.0203 0.1500 31102TIP3 H149880 5.045 2.973 2.040 -1.3096 -1.0858 1.8390 31102TIP3 H249881 5.108 2.836 2.037 -0.1568 -0.5504 0.5954 31103TIP3 OH249882 6.262 0.992 3.457 0.0408 -0.0064 -0.5441 31103TIP3 H149883 6.256 1.087 3.467 -1.0601 -0.0904 -0.2586 31103TIP3 H249884 6.328 0.965 3.522 -0.8458 0.4016 0.5606 31104TIP3 OH249885 10.896 11.428 3.130 -0.0747 0.5485 -0.3378 31104TIP3 H149886 10.955 11.353 3.136 0.5670 0.8694 -2.0543 31104TIP3 H249887 10.821 11.396 3.080 -0.2959 0.7720 -0.1515 31105TIP3 OH249888 2.836 10.961 10.361 0.1319 -0.2688 -0.5931 31105TIP3 H149889 2.833 11.047 10.403 -0.5278 -0.4456 -0.2577 31105TIP3 H249890 2.923 10.956 10.323 1.6300 -0.9412 2.5787 31106TIP3 OH249891 6.016 4.977 3.494 0.0816 -0.0366 0.7662 31106TIP3 H149892 6.017 4.884 3.471 2.6233 -0.4645 2.2181 31106TIP3 H249893 6.088 5.015 3.444 -1.4677 1.4090 -0.4939 31107TIP3 OH249894 10.739 2.321 10.001 0.0344 -0.7627 -0.3935 31107TIP3 H149895 10.675 2.272 10.051 2.3616 -2.2910 1.3285 31107TIP3 H249896 10.770 2.389 10.061 -0.7959 0.7587 -1.6219 31108TIP3 OH249897 2.970 11.603 2.550 0.5099 1.1283 0.6014 31108TIP3 H149898 3.002 11.670 2.609 -0.3124 1.8427 0.2526 31108TIP3 H249899 2.958 11.648 2.466 1.8795 0.0854 -0.1963 31109TIP3 OH249900 8.498 3.517 10.884 -0.3419 0.1498 -0.5759 31109TIP3 H149901 8.496 3.557 10.971 0.3652 0.0786 -0.5243 31109TIP3 H249902 8.576 3.555 10.842 0.9172 -1.8692 -0.1858 31110TIP3 OH249903 7.414 4.568 8.786 0.5160 -0.0363 0.6184 31110TIP3 H149904 7.423 4.619 8.706 1.1136 0.1170 0.7795 31110TIP3 H249905 7.449 4.482 8.764 0.3626 -0.0981 0.6156 31111TIP3 OH249906 8.228 2.403 1.193 0.0280 0.0112 -0.1749 31111TIP3 H149907 8.278 2.327 1.223 0.4965 0.3222 -0.1429 31111TIP3 H249908 8.138 2.387 1.222 0.0396 -0.7218 -0.5340 31112TIP3 OH249909 7.671 11.375 0.749 0.6195 0.0116 -0.2442 31112TIP3 H149910 7.729 11.398 0.676 0.4144 -0.5916 -0.6013 31112TIP3 H249911 7.682 11.447 0.811 1.4532 0.1074 -0.4839 31113TIP3 OH249912 9.968 0.598 8.757 -0.1433 0.3377 0.1234 31113TIP3 H149913 9.954 0.546 8.677 -0.8594 1.4400 -0.4916 31113TIP3 H249914 10.036 0.550 8.805 -0.1294 -0.6687 -0.8561 31114TIP3 OH249915 -0.011 0.820 11.505 0.7203 0.0273 -0.1741 31114TIP3 H149916 0.034 0.869 11.436 2.2672 -1.6432 -0.4236 31114TIP3 H249917 0.044 0.831 11.582 -0.5410 1.1464 0.6165 31115TIP3 OH249918 9.303 11.053 1.245 -0.4305 -0.0335 0.4300 31115TIP3 H149919 9.321 10.994 1.172 -1.3644 -0.8946 0.8628 31115TIP3 H249920 9.294 11.139 1.205 1.7006 -0.0321 -0.1239 31116TIP3 OH249921 4.789 7.544 2.684 0.3800 0.1528 0.1823 31116TIP3 H149922 4.715 7.588 2.645 0.5896 -0.2992 -0.7525 31116TIP3 H249923 4.836 7.612 2.732 0.3320 0.8050 -0.6817 31117TIP3 OH249924 10.408 9.918 10.860 0.5042 -0.1665 0.3997 31117TIP3 H149925 10.335 9.925 10.921 -0.4151 1.2290 -0.7986 31117TIP3 H249926 10.483 9.953 10.908 0.1686 -0.6346 1.2830 31118TIP3 OH249927 0.198 4.725 11.081 -0.7059 -0.4499 0.3046 31118TIP3 H149928 0.247 4.786 11.025 0.5186 -2.2746 -0.7241 31118TIP3 H249929 0.160 4.780 11.149 1.3529 1.3076 0.1361 31119TIP3 OH249930 1.314 3.668 12.350 0.0485 0.2464 0.2597 31119TIP3 H149931 1.259 3.742 12.324 -0.5681 -0.8906 -1.8622 31119TIP3 H249932 1.398 3.708 12.373 -0.5995 1.6977 0.2359 31120TIP3 OH249933 6.118 6.703 10.337 0.2137 0.2457 0.3967 31120TIP3 H149934 6.031 6.743 10.328 -0.5341 -0.9518 1.8459 31120TIP3 H249935 6.142 6.721 10.428 0.8810 -0.5992 0.3888 31121TIP3 OH249936 0.972 0.794 8.756 0.5814 0.5098 -0.0397 31121TIP3 H149937 1.020 0.794 8.839 2.5002 2.2905 -1.0475 31121TIP3 H249938 1.021 0.854 8.700 -0.5153 -0.7815 -2.5544 31122TIP3 OH249939 6.279 10.478 10.334 0.1862 -0.4765 -0.0718 31122TIP3 H149940 6.190 10.460 10.303 0.4703 0.2313 -1.3790 31122TIP3 H249941 6.325 10.511 10.256 1.6842 -1.1444 0.4940 31123TIP3 OH249942 5.533 9.515 11.484 -0.3472 0.1242 -0.0391 31123TIP3 H149943 5.510 9.467 11.404 -0.4263 -0.1205 0.1275 31123TIP3 H249944 5.533 9.448 11.553 1.1819 0.0439 -0.0778 31124TIP3 OH249945 3.339 8.737 3.199 -0.6546 0.1374 0.3888 31124TIP3 H149946 3.402 8.803 3.172 2.1478 -1.5757 2.1976 31124TIP3 H249947 3.391 8.657 3.208 -3.0145 -1.3088 2.4070 31125TIP3 OH249948 2.095 2.318 1.005 0.3065 0.0102 0.4251 31125TIP3 H149949 2.139 2.272 1.076 -1.3745 0.0875 1.5656 31125TIP3 H249950 2.049 2.390 1.048 -0.5158 0.2330 -0.7777 31126TIP3 OH249951 11.580 4.462 2.927 0.7446 -0.2893 -0.4800 31126TIP3 H149952 11.559 4.369 2.932 0.6338 -0.2208 0.5409 31126TIP3 H249953 11.673 4.467 2.950 0.4031 -0.0241 0.9332 31127TIP3 OH249954 3.927 4.670 1.736 -1.2199 -0.9817 0.0376 31127TIP3 H149955 3.943 4.742 1.674 0.1971 -1.0897 0.2504 31127TIP3 H249956 3.950 4.707 1.821 1.1547 -2.1410 -0.0282 31128TIP3 OH249957 9.111 9.456 3.679 0.5975 0.5500 -0.2794 31128TIP3 H149958 9.092 9.442 3.586 0.7842 1.0706 -0.3985 31128TIP3 H249959 9.029 9.489 3.715 -0.0541 -1.3742 0.1410 31129TIP3 OH249960 6.928 4.714 11.559 -0.0932 0.1494 -0.1672 31129TIP3 H149961 6.908 4.806 11.543 0.1852 0.2988 0.3105 31129TIP3 H249962 6.984 4.715 11.637 -0.9530 -0.4967 0.4749 31130TIP3 OH249963 5.424 8.262 11.339 0.1049 0.4648 0.5984 31130TIP3 H149964 5.356 8.297 11.395 -0.5364 -2.0637 1.5471 31130TIP3 H249965 5.504 8.266 11.392 -0.1364 -0.2300 1.0310 31131TIP3 OH249966 11.458 0.384 3.416 0.1528 -0.5229 0.4477 31131TIP3 H149967 11.510 0.400 3.337 0.5043 -1.2435 0.5248 31131TIP3 H249968 11.412 0.302 3.397 -1.9139 0.6830 -0.1117 31132TIP3 OH249969 1.375 0.497 1.155 -0.6393 0.7114 -0.4454 31132TIP3 H149970 1.404 0.421 1.205 -3.1474 -0.5334 -0.7400 31132TIP3 H249971 1.383 0.470 1.064 -0.9770 1.0436 -0.5750 31133TIP3 OH249972 6.853 10.743 0.663 -0.2485 0.2716 0.0361 31133TIP3 H149973 6.780 10.742 0.600 0.9563 0.9851 -1.4415 31133TIP3 H249974 6.878 10.835 0.669 -0.0206 0.1455 1.2224 31134TIP3 OH249975 1.224 11.747 11.038 -0.0183 -0.5330 0.4668 31134TIP3 H149976 1.151 11.728 10.980 1.6532 -1.1353 -1.5694 31134TIP3 H249977 1.225 11.674 11.100 -0.6896 -0.8922 0.0632 31135TIP3 OH249978 8.209 6.602 2.162 -0.2089 0.2517 -0.1860 31135TIP3 H149979 8.206 6.686 2.116 -0.8456 -0.2715 -1.1297 31135TIP3 H249980 8.145 6.611 2.233 0.3327 0.8494 0.2367 31136TIP3 OH249981 10.153 0.633 10.903 0.0434 0.2769 -0.4682 31136TIP3 H149982 10.178 0.540 10.907 -1.3386 -0.1240 -0.7708 31136TIP3 H249983 10.190 0.671 10.983 -3.0561 -1.4932 2.0375 31137TIP3 OH249984 10.208 11.068 10.099 0.1685 -0.2449 -0.3672 31137TIP3 H149985 10.197 11.095 10.008 3.0830 -1.0340 -1.0665 31137TIP3 H249986 10.231 10.975 10.093 0.2650 -0.3419 1.1937 31138TIP3 OH249987 11.744 9.749 12.618 -0.1299 0.5905 -0.3429 31138TIP3 H149988 11.655 9.718 12.635 -0.8902 1.7285 -2.0073 31138TIP3 H249989 11.774 9.782 12.703 -0.6345 -1.2551 0.6278 31139TIP3 OH249990 6.223 7.763 11.932 0.0968 0.1435 -0.1230 31139TIP3 H149991 6.160 7.835 11.936 1.2099 1.1248 0.2704 31139TIP3 H249992 6.295 7.797 11.879 2.0029 0.4756 2.4676 31140TIP3 OH249993 7.657 10.742 3.475 -0.4602 -0.4339 -0.2393 31140TIP3 H149994 7.586 10.804 3.489 -0.9352 -0.0722 -3.4805 31140TIP3 H249995 7.613 10.657 3.471 -0.9357 -0.1456 -2.9077 31141TIP3 OH249996 6.723 6.325 2.384 -0.8437 0.5175 0.1647 31141TIP3 H149997 6.807 6.281 2.398 0.7239 2.3678 -2.4588 31141TIP3 H249998 6.722 6.396 2.448 -0.8552 -0.0526 0.8107 31142TIP3 OH249999 11.746 10.735 0.781 0.1601 0.2215 0.4664 31142TIP3 H150000 11.723 10.652 0.823 0.4059 0.2696 0.6978 31142TIP3 H250001 11.841 10.734 0.775 0.3877 1.4886 2.6093 31143TIP3 OH250002 3.389 11.447 10.403 -0.1744 -0.2210 -0.6833 31143TIP3 H150003 3.426 11.364 10.372 0.0817 0.0109 -1.0032 31143TIP3 H250004 3.455 11.513 10.381 0.2534 -0.1126 0.8255 31144TIP3 OH250005 9.570 3.851 2.696 -0.3632 0.3237 0.2723 31144TIP3 H150006 9.585 3.756 2.698 -3.5442 -0.2933 -0.0192 31144TIP3 H250007 9.632 3.886 2.761 0.2909 -2.0227 1.0303 31145TIP3 OH250008 7.452 2.730 9.260 -0.1369 0.0158 -0.7358 31145TIP3 H150009 7.489 2.643 9.246 -0.7549 -0.4648 0.4585 31145TIP3 H250010 7.393 2.719 9.335 0.1961 1.5744 -0.2037 31146TIP3 OH250011 7.535 1.789 1.788 -0.0427 -0.1228 0.4559 31146TIP3 H150012 7.493 1.874 1.771 -0.5091 -0.1074 1.6405 31146TIP3 H250013 7.479 1.726 1.742 -0.8621 -0.0035 1.2753 31147TIP3 OH250014 5.595 10.064 12.268 -0.2602 0.7280 0.1465 31147TIP3 H150015 5.612 9.970 12.267 -0.2623 0.7209 -1.4818 31147TIP3 H250016 5.652 10.098 12.338 1.4519 -0.1856 -0.7469 31148TIP3 OH250017 2.864 3.482 12.877 -0.0347 0.1696 0.2126 31148TIP3 H150018 2.837 3.461 12.967 0.2498 -1.8299 -0.1379 31148TIP3 H250019 2.782 3.499 12.831 -0.1980 0.9973 0.7795 31149TIP3 OH250020 1.020 3.177 3.682 0.1814 0.5989 0.6335 31149TIP3 H150021 0.934 3.221 3.678 -0.2889 -0.3378 0.0688 31149TIP3 H250022 1.051 3.195 3.770 -0.2998 1.5004 0.6380 31150TIP3 OH250023 6.438 11.027 8.843 -0.0454 0.4139 -0.2704 31150TIP3 H150024 6.448 10.941 8.884 -1.8131 -0.1387 -0.9145 31150TIP3 H250025 6.512 11.078 8.876 0.3592 -0.9757 1.0851 31151TIP3 OH250026 8.897 11.115 1.970 0.1945 0.1994 0.6798 31151TIP3 H150027 8.814 11.162 1.975 -0.5659 -0.6646 -2.0480 31151TIP3 H250028 8.959 11.179 1.934 0.6119 0.6916 2.2260 31152TIP3 OH250029 0.912 8.266 11.169 -0.7665 0.4558 -0.1753 31152TIP3 H150030 0.968 8.341 11.148 0.2248 0.2295 1.4658 31152TIP3 H250031 0.952 8.192 11.121 0.0972 0.3924 0.6067 31153TIP3 OH250032 5.201 1.016 10.082 0.1320 0.4127 -0.0950 31153TIP3 H150033 5.293 1.016 10.107 0.1548 0.2924 -0.1793 31153TIP3 H250034 5.197 1.070 10.003 -0.0141 1.1968 0.4343 31154TIP3 OH250035 10.738 10.492 2.635 0.1463 -0.3089 0.2571 31154TIP3 H150036 10.741 10.472 2.728 -1.5799 2.3882 1.0309 31154TIP3 H250037 10.829 10.509 2.610 0.8077 -2.4303 1.0250 31155TIP3 OH250038 6.770 1.466 3.673 0.1740 0.5588 -0.6066 31155TIP3 H150039 6.815 1.469 3.758 1.6039 -0.0103 -1.3042 31155TIP3 H250040 6.682 1.436 3.693 0.9015 -0.9532 0.5573 31156TIP3 OH250041 10.935 1.421 1.909 0.1079 -0.6376 0.4815 31156TIP3 H150042 10.855 1.449 1.864 1.0848 -0.1334 -1.0404 31156TIP3 H250043 10.944 1.480 1.983 0.4668 1.0836 -0.8766 31157TIP3 OH250044 9.625 5.743 11.090 0.0230 -0.3383 -0.2775 31157TIP3 H150045 9.715 5.714 11.104 -0.3958 -0.7432 1.8753 31157TIP3 H250046 9.572 5.664 11.104 -0.8164 0.4314 1.0559 31158TIP3 OH250047 7.089 1.039 2.931 0.6625 -0.3508 -0.0895 31158TIP3 H150048 7.048 1.035 2.845 0.3134 1.2361 -0.0172 31158TIP3 H250049 7.168 1.091 2.918 -0.6023 1.9890 0.9448 31159TIP3 OH250050 0.243 2.131 12.589 0.3323 0.1250 -0.0196 31159TIP3 H150051 0.245 2.224 12.566 -0.0909 0.4331 1.1348 31159TIP3 H250052 0.308 2.121 12.658 -0.0028 -0.3182 0.2457 31160TIP3 OH250053 3.876 6.076 9.776 -0.0707 -0.0491 0.3870 31160TIP3 H150054 3.874 6.168 9.802 1.7637 0.5314 -1.2694 31160TIP3 H250055 3.848 6.029 9.854 -0.4639 1.8726 1.4788 31161TIP3 OH250056 11.378 2.865 2.885 0.2939 -0.4307 -0.3880 31161TIP3 H150057 11.374 2.770 2.877 -0.0848 -0.3163 -1.8792 31161TIP3 H250058 11.465 2.887 2.851 -0.7226 -0.0487 -2.9695 31162TIP3 OH250059 1.982 11.651 8.062 -0.8204 -0.0391 -0.1847 31162TIP3 H150060 1.975 11.563 8.097 0.3436 -0.9020 -1.9637 31162TIP3 H250061 1.897 11.668 8.021 -1.4075 0.1099 1.0471 31163TIP3 OH250062 0.825 6.067 9.811 0.0708 0.2536 0.1675 31163TIP3 H150063 0.759 6.006 9.779 -1.0524 1.5851 -0.1591 31163TIP3 H250064 0.892 6.012 9.850 -0.5344 -1.2117 -0.7880 31164TIP3 OH250065 1.911 8.064 3.877 0.4046 0.0658 0.1397 31164TIP3 H150066 1.894 8.110 3.795 -0.8353 -2.0784 -0.9152 31164TIP3 H250067 1.844 7.995 3.880 1.0935 -0.6076 2.4335 31165TIP3 OH250068 7.145 5.372 2.850 0.2266 -0.2483 -0.1168 31165TIP3 H150069 7.146 5.451 2.796 -1.5307 1.2284 1.8340 31165TIP3 H250070 7.083 5.314 2.806 -2.0458 1.3769 0.7648 31166TIP3 OH250071 3.489 5.214 8.942 0.0842 0.0994 0.3731 31166TIP3 H150072 3.492 5.126 8.979 0.0045 -0.5947 -1.1923 31166TIP3 H250073 3.531 5.206 8.856 -0.0982 1.5413 0.1146 31167TIP3 OH250074 2.059 7.668 0.096 0.1566 -0.5089 0.3438 31167TIP3 H150075 2.133 7.690 0.152 0.9576 -0.6958 -0.6001 31167TIP3 H250076 2.078 7.580 0.064 -0.0155 -0.2119 -0.6199 31168TIP3 OH250077 1.862 7.663 1.463 -0.7652 -0.6386 0.1317 31168TIP3 H150078 1.913 7.687 1.385 -0.8311 -2.2969 -0.4797 31168TIP3 H250079 1.822 7.579 1.440 -0.5161 -1.3462 2.0841 31169TIP3 OH250080 7.815 11.108 12.619 -0.2841 -0.0060 0.0233 31169TIP3 H150081 7.877 11.096 12.548 -1.6219 1.7279 -1.5705 31169TIP3 H250082 7.797 11.020 12.651 0.9809 -0.7651 -1.2344 31170TIP3 OH250083 2.763 2.644 2.183 -0.2953 0.7571 -0.6077 31170TIP3 H150084 2.829 2.650 2.253 -0.9796 -0.0111 0.1105 31170TIP3 H250085 2.815 2.639 2.103 0.5180 0.6902 -0.0937 31171TIP3 OH250086 3.635 8.890 2.426 0.0701 0.4371 -0.4626 31171TIP3 H150087 3.701 8.954 2.399 0.7318 -0.1928 -0.3515 31171TIP3 H250088 3.603 8.923 2.510 -2.0600 2.4527 -1.9395 31172TIP3 OH250089 0.689 4.846 10.462 0.1759 0.2204 0.8313 31172TIP3 H150090 0.724 4.881 10.544 2.0966 -0.1543 0.2192 31172TIP3 H250091 0.746 4.772 10.441 -3.1954 -2.8429 1.6250 31173TIP3 OH250092 3.534 10.242 0.888 -0.2637 -0.0211 0.2646 31173TIP3 H150093 3.493 10.197 0.962 1.2190 -0.2144 1.0101 31173TIP3 H250094 3.623 10.261 0.918 -0.0993 1.2574 -0.9216 31174TIP3 OH250095 1.112 0.263 3.402 0.0904 0.3087 0.3715 31174TIP3 H150096 1.017 0.267 3.395 0.1077 1.6956 0.6098 31174TIP3 H250097 1.129 0.235 3.492 -0.0668 -1.9813 -0.2518 31175TIP3 OH250098 2.978 2.554 8.068 0.0571 -0.8481 -0.2823 31175TIP3 H150099 3.030 2.575 8.145 -0.7874 0.0942 0.0513 31175TIP3 H250100 2.897 2.516 8.103 -0.8817 0.7514 -0.5930 31176TIP3 OH250101 8.785 7.271 2.391 -0.2611 -0.1280 1.0083 31176TIP3 H150102 8.771 7.352 2.343 -0.8229 -0.2386 0.9779 31176TIP3 H250103 8.733 7.281 2.471 1.7000 0.6083 2.2565 31177TIP3 OH250104 9.651 4.956 12.576 -0.3148 0.4210 0.3867 31177TIP3 H150105 9.558 4.947 12.554 -0.1583 -1.6597 0.3433 31177TIP3 H250106 9.696 4.905 12.509 0.7780 0.4627 1.0617 31178TIP3 OH250107 1.883 4.332 2.170 -0.4669 -0.2934 0.0097 31178TIP3 H150108 1.912 4.354 2.082 0.7795 -3.5104 -0.5016 31178TIP3 H250109 1.801 4.285 2.158 -0.9709 0.3879 0.6984 31179TIP3 OH250110 1.339 2.460 12.825 0.0727 -0.4033 -0.5978 31179TIP3 H150111 1.323 2.488 12.735 -1.6857 0.6165 -0.0262 31179TIP3 H250112 1.256 2.419 12.852 0.6047 -0.7727 0.5337 31180TIP3 OH250113 2.728 0.384 11.554 -0.5192 -0.5709 0.0359 31180TIP3 H150114 2.703 0.292 11.548 1.6860 -1.2146 0.0491 31180TIP3 H250115 2.682 0.416 11.632 0.3611 -2.2560 1.3137 31181TIP3 OH250116 0.117 0.221 11.200 0.1846 0.1885 -0.4960 31181TIP3 H150117 0.031 0.259 11.182 0.1738 0.8595 0.8480 31181TIP3 H250118 0.155 0.207 11.114 0.0765 3.0331 -1.0865 31182TIP3 OH250119 10.488 9.096 9.549 0.7214 -0.3862 -0.2250 31182TIP3 H150120 10.414 9.114 9.490 0.0706 -0.7380 0.4612 31182TIP3 H250121 10.470 9.008 9.583 0.4550 0.2452 1.3747 31183TIP3 OH250122 8.141 5.665 12.293 -1.0276 -0.6544 -0.1438 31183TIP3 H150123 8.070 5.688 12.232 -0.1373 1.1597 -0.5737 31183TIP3 H250124 8.192 5.599 12.246 -2.5054 -2.1617 0.2652 31184TIP3 OH250125 6.628 3.589 4.153 -0.6388 -0.4263 -0.0489 31184TIP3 H150126 6.687 3.657 4.185 -1.5299 0.8503 -0.9876 31184TIP3 H250127 6.577 3.563 4.230 -1.8295 1.6303 -0.0663 31185TIP3 OH250128 6.308 4.259 1.488 -0.2535 0.1473 0.7133 31185TIP3 H150129 6.312 4.235 1.580 -1.3930 -0.1059 0.7143 31185TIP3 H250130 6.248 4.195 1.449 1.1691 -0.5407 -0.4712 31186TIP3 OH250131 10.488 0.045 1.847 0.0868 -0.0829 0.1173 31186TIP3 H150132 10.496 0.056 1.752 0.5257 -2.1351 -0.1354 31186TIP3 H250133 10.547 -0.028 1.867 -1.0681 -0.6121 1.7568 31187TIP3 OH250134 0.885 11.150 3.057 0.1794 0.3826 0.4647 31187TIP3 H150135 0.888 11.060 3.025 0.4294 0.5629 -0.0294 31187TIP3 H250136 0.911 11.203 2.982 -1.8069 1.0168 0.1697 31188TIP3 OH250137 5.219 7.833 4.299 -0.5099 -0.3038 0.1481 31188TIP3 H150138 5.259 7.795 4.377 1.3189 -0.1789 -0.6789 31188TIP3 H250139 5.125 7.819 4.311 -0.0937 -2.6581 1.1326 31189TIP3 OH250140 0.483 3.904 10.354 0.1783 -0.2330 0.6215 31189TIP3 H150141 0.457 3.891 10.263 -1.0608 1.6986 0.6424 31189TIP3 H250142 0.564 3.955 10.349 1.3532 -1.9865 0.6346 31190TIP3 OH250143 10.607 7.371 3.497 -0.3646 -0.1103 0.1496 31190TIP3 H150144 10.617 7.355 3.591 -0.9949 -0.4331 0.1715 31190TIP3 H250145 10.513 7.359 3.481 -0.0243 -1.8499 -0.8384 31191TIP3 OH250146 1.063 6.074 2.082 -0.3657 0.7185 0.9313 31191TIP3 H150147 0.976 6.079 2.042 -0.2172 0.4111 0.5654 31191TIP3 H250148 1.051 6.013 2.155 -0.9013 2.1406 2.0737 31192TIP3 OH250149 2.876 6.974 10.853 0.1839 0.1255 0.3035 31192TIP3 H150150 2.819 7.035 10.901 0.7761 -0.1647 1.4139 31192TIP3 H250151 2.867 6.891 10.900 1.3461 0.0220 0.3710 31193TIP3 OH250152 2.058 7.647 3.251 -0.1190 0.2038 -0.0888 31193TIP3 H150153 2.074 7.558 3.218 0.4577 0.5125 -0.6598 31193TIP3 H250154 2.065 7.703 3.174 1.0219 0.9237 0.5055 31194TIP3 OH250155 9.257 4.042 12.431 0.2381 0.2053 0.0112 31194TIP3 H150156 9.310 3.964 12.447 0.4365 -0.1802 -2.2813 31194TIP3 H250157 9.317 4.115 12.445 -0.0052 0.0483 2.3987 31195TIP3 OH250158 8.666 4.664 3.425 -0.0159 -0.1703 0.5242 31195TIP3 H150159 8.750 4.708 3.432 -0.2486 0.8471 -1.9477 31195TIP3 H250160 8.655 4.618 3.508 2.5317 0.4186 1.2595 31196TIP3 OH250161 0.733 0.539 9.738 -0.2736 0.2306 -0.4701 31196TIP3 H150162 0.710 0.566 9.650 -1.8030 0.7044 0.0449 31196TIP3 H250163 0.797 0.604 9.768 1.2077 -0.6271 -1.6237 31197TIP3 OH250164 8.835 11.429 7.940 -0.6345 0.1921 0.7440 31197TIP3 H150165 8.877 11.514 7.948 -2.2911 1.1004 0.2824 31197TIP3 H250166 8.900 11.367 7.972 1.9882 1.2119 -2.0917 31198TIP3 OH250167 0.302 8.346 3.098 0.2759 0.2144 0.3088 31198TIP3 H150168 0.261 8.310 3.019 -0.6994 0.6390 0.6079 31198TIP3 H250169 0.312 8.271 3.156 0.2703 0.0392 0.0861 31199TIP3 OH250170 0.108 2.837 10.274 -0.2487 -0.3300 -0.1599 31199TIP3 H150171 0.121 2.926 10.306 -1.2590 -0.3067 0.2359 31199TIP3 H250172 0.136 2.781 10.347 -2.0946 -0.2829 0.6276 31200TIP3 OH250173 7.805 5.485 11.306 -0.0391 0.3783 -0.4110 31200TIP3 H150174 7.726 5.433 11.317 -0.0054 0.4530 0.2598 31200TIP3 H250175 7.790 5.537 11.227 0.1518 -1.0324 -1.4126 31201TIP3 OH250176 2.217 4.937 12.723 0.3568 0.1178 -0.4403 31201TIP3 H150177 2.262 4.987 12.791 -1.7759 1.7511 -0.0915 31201TIP3 H250178 2.246 4.978 12.641 -0.4023 1.1411 -0.2228 31202TIP3 OH250179 10.076 8.256 9.719 0.2301 0.1986 -0.2475 31202TIP3 H150180 10.077 8.161 9.734 -0.3731 0.4536 1.5468 31202TIP3 H250181 10.017 8.268 9.645 0.8632 -0.8625 -0.9597 31203TIP3 OH250182 7.613 9.462 3.789 0.3531 -0.4778 -0.1447 31203TIP3 H150183 7.562 9.485 3.866 -2.2870 -1.1533 -1.5766 31203TIP3 H250184 7.689 9.414 3.823 0.0436 0.5235 2.0821 31204TIP3 OH250185 9.425 10.284 12.385 0.4017 -0.3224 -0.6120 31204TIP3 H150186 9.337 10.304 12.418 0.2976 1.3030 -1.7225 31204TIP3 H250187 9.481 10.351 12.424 0.7109 0.0770 -1.7007 31205TIP3 OH250188 1.729 10.463 3.887 -0.2852 0.1246 -0.2754 31205TIP3 H150189 1.764 10.395 3.829 0.2823 -0.3641 0.6086 31205TIP3 H250190 1.805 10.496 3.935 -0.5796 1.2862 -0.5747 31206TIP3 OH250191 6.374 4.511 10.170 0.3663 0.1854 0.2883 31206TIP3 H150192 6.460 4.553 10.171 1.6112 -2.1495 2.5146 31206TIP3 H250193 6.387 4.428 10.215 -3.0238 -0.4192 0.4345 31207TIP3 OH250194 0.041 4.637 8.112 -0.1106 0.0674 0.6783 31207TIP3 H150195 0.006 4.625 8.023 -4.2685 -0.4824 2.1754 31207TIP3 H250196 0.060 4.731 8.117 0.1555 0.1214 -0.7543 31208TIP3 OH250197 2.719 5.296 1.171 -0.3966 0.4569 -0.6455 31208TIP3 H150198 2.650 5.232 1.190 0.6200 -0.8187 -1.0433 31208TIP3 H250199 2.673 5.376 1.148 -1.7529 -0.5218 -1.4475 31209TIP3 OH250200 1.195 8.170 11.896 0.0897 -0.1463 -0.1009 31209TIP3 H150201 1.176 8.195 11.987 0.4496 -0.7823 0.1575 31209TIP3 H250202 1.132 8.101 11.876 1.5716 -1.7705 0.5282 31210TIP3 OH250203 3.544 6.145 0.898 0.3318 0.0631 0.5606 31210TIP3 H150204 3.452 6.173 0.895 -0.1906 -1.5672 -1.4110 31210TIP3 H250205 3.594 6.225 0.881 -0.7300 0.9347 1.3999 31211TIP3 OH250206 10.200 1.733 0.621 -0.7337 -0.1656 0.0508 31211TIP3 H150207 10.156 1.651 0.644 0.0424 -0.7181 -0.4128 31211TIP3 H250208 10.182 1.745 0.528 -1.0300 0.3102 0.1667 31212TIP3 OH250209 5.778 6.787 0.472 -0.7261 -1.4583 0.5338 31212TIP3 H150210 5.787 6.758 0.381 -0.2589 -0.9522 0.4133 31212TIP3 H250211 5.756 6.880 0.466 0.5305 -1.1075 0.9391 31213TIP3 OH250212 5.447 5.212 2.198 -0.1956 0.2936 0.0670 31213TIP3 H150213 5.365 5.165 2.183 -0.8082 1.5163 -0.5799 31213TIP3 H250214 5.513 5.143 2.203 -1.0344 -0.6446 -1.0019 31214TIP3 OH250215 9.576 4.004 1.497 -0.6805 0.1192 0.0093 31214TIP3 H150216 9.665 4.039 1.505 -0.4328 -0.5191 0.1563 31214TIP3 H250217 9.545 3.996 1.587 0.7126 -3.5781 0.3653 31215TIP3 OH250218 1.428 7.554 0.706 0.0012 0.2003 -0.4023 31215TIP3 H150219 1.404 7.614 0.635 -0.5060 -1.0312 -1.3161 31215TIP3 H250220 1.519 7.532 0.688 0.3163 0.9923 0.1721 31216TIP3 OH250221 6.086 11.164 2.477 0.3168 0.0102 -0.4491 31216TIP3 H150222 6.122 11.079 2.502 1.3658 0.8264 0.8914 31216TIP3 H250223 6.145 11.195 2.408 1.4430 0.7486 0.8137 31217TIP3 OH250224 1.477 5.312 4.847 -0.1844 0.3391 -0.0866 31217TIP3 H150225 1.448 5.223 4.826 -1.3754 0.7033 -0.0349 31217TIP3 H250226 1.525 5.303 4.929 -0.9840 -0.1387 0.3326 31218TIP3 OH250227 9.556 10.133 8.864 -0.3552 -0.0764 -0.5279 31218TIP3 H150228 9.527 10.125 8.773 -0.6927 -0.1570 -0.4171 31218TIP3 H250229 9.644 10.169 8.859 -0.0767 -0.7934 -0.9157 31219TIP3 OH250230 4.160 6.533 9.051 -0.0459 0.0515 -0.5301 31219TIP3 H150231 4.229 6.481 9.011 0.7981 1.4626 -0.9750 31219TIP3 H250232 4.079 6.497 9.014 0.4647 -1.2729 -0.4099 31220TIP3 OH250233 9.040 1.409 3.254 -0.0124 0.3922 -0.1567 31220TIP3 H150234 9.116 1.373 3.301 -1.2065 -0.2297 1.3850 31220TIP3 H250235 9.022 1.492 3.299 -0.9315 -0.0232 0.2671 31221TIP3 OH250236 8.264 6.135 10.453 -0.0825 -0.8570 0.2545 31221TIP3 H150237 8.276 6.182 10.370 -1.0348 -0.9501 0.0470 31221TIP3 H250238 8.323 6.060 10.446 0.9636 -0.0578 0.3131 31222TIP3 OH250239 5.161 8.434 2.294 -0.0536 1.1120 -0.8582 31222TIP3 H150240 5.173 8.515 2.245 1.0986 0.5430 -1.5637 31222TIP3 H250241 5.251 8.406 2.315 -0.4609 1.7218 2.2521 31223TIP3 OH250242 2.583 6.850 3.505 -0.4480 -0.1610 0.3178 31223TIP3 H150243 2.543 6.893 3.581 1.0567 1.4745 0.2480 31223TIP3 H250244 2.648 6.791 3.543 -1.1300 -0.9304 0.3343 31224TIP3 OH250245 0.083 9.914 2.236 0.0081 0.0565 -0.7157 31224TIP3 H150246 -0.000 9.901 2.281 1.0175 0.9179 1.5032 31224TIP3 H250247 0.058 9.928 2.144 -2.2213 -0.3550 -0.2346 31225TIP3 OH250248 4.862 6.197 0.389 -0.2541 0.0452 1.1351 31225TIP3 H150249 4.846 6.131 0.456 -1.0388 -1.4479 -0.4530 31225TIP3 H250250 4.800 6.177 0.319 0.3099 1.7332 0.0667 31226TIP3 OH250251 3.799 1.109 2.175 0.4861 -0.3714 -0.3054 31226TIP3 H150252 3.709 1.142 2.168 0.0806 -1.5370 -0.8568 31226TIP3 H250253 3.852 1.188 2.185 -0.6338 0.3155 0.5112 31227TIP3 OH250254 2.011 11.845 12.052 -0.5786 0.2677 0.2360 31227TIP3 H150255 2.004 11.792 11.973 -0.8549 -0.2000 0.5661 31227TIP3 H250256 1.982 11.932 12.026 -2.8394 -0.3789 0.3153 31228TIP3 OH250257 10.084 3.025 10.424 0.1240 -0.1200 -0.9855 31228TIP3 H150258 10.096 3.064 10.511 -1.5399 -0.3958 -0.5949 31228TIP3 H250259 10.109 2.933 10.436 2.2769 0.3587 -1.4507 31229TIP3 OH250260 9.396 10.490 11.787 -0.0597 0.2285 -0.0468 31229TIP3 H150261 9.421 10.430 11.717 0.6612 2.4190 -1.8013 31229TIP3 H250262 9.478 10.531 11.814 -0.7218 1.6593 -0.1281 31230TIP3 OH250263 2.049 9.108 1.108 0.1462 -0.1399 -0.1225 31230TIP3 H150264 2.077 9.022 1.077 -1.9668 0.0224 -2.9264 31230TIP3 H250265 2.098 9.170 1.053 3.0580 0.6980 3.0917 31231TIP3 OH250266 11.055 8.069 1.094 -0.0572 0.8962 -0.0101 31231TIP3 H150267 11.003 8.116 1.159 1.8047 1.0719 1.4520 31231TIP3 H250268 11.133 8.124 1.083 -0.2635 0.7973 -2.3336 31232TIP3 OH250269 8.914 7.661 1.034 -0.2291 0.0917 -0.1548 31232TIP3 H150270 8.874 7.737 0.991 -1.1734 -0.6807 -0.7088 31232TIP3 H250271 9.006 7.663 1.008 0.0604 1.7557 0.8958 31233TIP3 OH250272 8.068 1.833 0.585 -0.7044 -0.4315 0.6255 31233TIP3 H150273 8.000 1.767 0.569 -1.2905 0.1492 0.6593 31233TIP3 H250274 8.019 1.916 0.593 -0.2313 -0.3314 3.0678 31234TIP3 OH250275 1.768 5.294 2.754 -0.4885 0.4405 0.2259 31234TIP3 H150276 1.857 5.278 2.722 0.4966 0.9688 2.4745 31234TIP3 H250277 1.751 5.222 2.814 -0.7184 1.4172 1.3847 31235TIP3 OH250278 3.748 10.211 3.036 -0.8688 0.2230 0.0510 31235TIP3 H150279 3.826 10.248 3.077 0.3288 -1.8684 -0.1921 31235TIP3 H250280 3.698 10.175 3.109 0.1447 -1.4938 -0.0593 31236TIP3 OH250281 7.445 5.899 1.812 -0.3860 -0.1755 -0.6764 31236TIP3 H150282 7.486 5.824 1.769 0.0719 1.4787 -3.3431 31236TIP3 H250283 7.479 5.975 1.765 -1.0476 1.7365 1.7205 31237TIP3 OH250284 7.946 2.824 0.841 -0.7272 -0.3262 -0.8680 31237TIP3 H150285 7.889 2.885 0.888 -0.8841 1.0292 -2.6777 31237TIP3 H250286 8.032 2.834 0.881 -1.1263 -0.1837 -0.0424 31238TIP3 OH250287 7.538 7.432 11.720 -0.5012 0.0190 -0.3367 31238TIP3 H150288 7.626 7.469 11.714 -1.2165 1.8372 -0.2001 31238TIP3 H250289 7.540 7.378 11.799 0.2405 0.8096 0.2045 31239TIP3 OH250290 4.816 8.395 9.047 0.6329 0.7533 -0.1660 31239TIP3 H150291 4.871 8.317 9.046 3.0799 2.3658 -0.2210 31239TIP3 H250292 4.727 8.362 9.050 1.6001 -2.0136 0.8674 31240TIP3 OH250293 5.607 5.284 3.918 0.1205 0.4509 0.5344 31240TIP3 H150294 5.698 5.314 3.926 -0.1136 1.8221 -1.2375 31240TIP3 H250295 5.570 5.296 4.005 1.4034 0.7220 1.0637 31241TIP3 OH250296 5.503 6.735 0.720 -0.4843 0.2236 0.1088 31241TIP3 H150297 5.580 6.767 0.766 0.1801 1.1860 -1.5654 31241TIP3 H250298 5.531 6.654 0.678 -0.2802 0.7024 -0.7054 31242TIP3 OH250299 10.058 2.486 2.658 -0.2746 0.7720 -0.6570 31242TIP3 H150300 10.042 2.441 2.741 -0.2959 -0.5443 -1.3443 31242TIP3 H250301 9.986 2.548 2.650 -1.8468 -1.0109 -0.9652 31243TIP3 OH250302 0.639 5.974 0.905 0.1315 0.1545 -0.3039 31243TIP3 H150303 0.640 6.043 0.971 -0.5730 -0.4911 0.4133 31243TIP3 H250304 0.646 6.020 0.821 1.5908 0.9535 0.2237 31244TIP3 OH250305 2.809 11.135 11.559 -0.2163 0.3378 -0.0352 31244TIP3 H150306 2.747 11.122 11.631 0.3921 -2.6075 0.0975 31244TIP3 H250307 2.839 11.047 11.537 2.9700 1.4928 -0.9533 31245TIP3 OH250308 1.525 8.525 0.658 0.3054 -0.4043 0.1028 31245TIP3 H150309 1.503 8.540 0.566 0.6021 0.5993 0.1858 31245TIP3 H250310 1.599 8.583 0.675 -0.8486 0.7452 1.4386 31246TIP3 OH250311 4.343 7.371 2.910 -0.2125 0.1982 0.4268 31246TIP3 H150312 4.393 7.331 2.839 -1.1152 0.2826 -0.2726 31246TIP3 H250313 4.252 7.354 2.887 -0.5078 -0.4914 1.9877 31247TIP3 OH250314 0.601 9.104 9.904 -0.4705 -0.0741 -0.2323 31247TIP3 H150315 0.620 9.189 9.864 2.4376 -0.0961 0.8448 31247TIP3 H250316 0.563 9.126 9.989 -1.0770 0.1116 -0.5504 31248TIP3 OH250317 6.746 6.039 3.900 -0.1184 0.1483 0.7077 31248TIP3 H150318 6.805 6.112 3.879 1.6021 -1.7587 -1.8127 31248TIP3 H250319 6.695 6.027 3.820 0.1820 -1.8051 0.7633 31249TIP3 OH250320 3.560 4.949 9.789 0.5217 0.1756 0.1999 31249TIP3 H150321 3.542 5.028 9.840 -0.1363 1.3261 -1.7066 31249TIP3 H250322 3.476 4.902 9.788 -0.1324 1.2963 -1.6408 31250TIP3 OH250323 1.901 0.428 0.190 0.3867 0.5244 0.1664 31250TIP3 H150324 1.935 0.509 0.150 2.1065 -0.1170 0.2717 31250TIP3 H250325 1.976 0.369 0.193 -0.7196 -0.9137 0.5757 31251TIP3 OH250326 0.851 10.333 1.337 -0.0329 -0.2047 0.2324 31251TIP3 H150327 0.806 10.373 1.412 -3.2767 -0.9903 -1.1164 31251TIP3 H250328 0.872 10.406 1.280 -1.1661 0.0867 0.1557 31252TIP3 OH250329 7.930 4.207 4.155 0.1729 -0.4317 -0.0815 31252TIP3 H150330 7.978 4.213 4.072 -0.7221 2.0354 -0.5005 31252TIP3 H250331 7.840 4.231 4.133 -0.1268 0.1072 1.5808 31253TIP3 OH250332 5.884 0.838 4.444 0.2286 0.3374 0.4879 31253TIP3 H150333 5.865 0.932 4.455 1.6326 0.6762 0.2467 31253TIP3 H250334 5.844 0.797 4.520 -0.5408 1.1204 0.5227 31254TIP3 OH250335 7.140 3.422 3.990 0.1284 0.2840 -0.0166 31254TIP3 H150336 7.067 3.456 4.040 -0.5292 -3.2982 1.7267 31254TIP3 H250337 7.101 3.362 3.927 1.4512 -0.1000 -0.5171 31255TIP3 OH250338 11.157 4.387 1.723 0.0454 -0.6337 -0.0700 31255TIP3 H150339 11.229 4.445 1.698 -0.1074 -0.4537 -0.0937 31255TIP3 H250340 11.154 4.390 1.818 -0.6591 0.2513 -0.1067 31256TIP3 OH250341 7.701 6.382 10.030 0.1941 0.0305 -0.7355 31256TIP3 H150342 7.721 6.348 10.117 0.0563 -0.4868 -0.9001 31256TIP3 H250343 7.663 6.469 10.045 1.9471 0.7808 -0.3788 31257TIP3 OH250344 10.932 5.787 2.870 -0.5501 -0.0374 -0.0964 31257TIP3 H150345 10.910 5.756 2.958 1.1275 -0.0910 0.3382 31257TIP3 H250346 10.956 5.707 2.822 1.9077 0.3086 0.4538 31258TIP3 OH250347 0.909 11.206 2.773 -0.0082 -0.4675 -0.3065 31258TIP3 H150348 0.840 11.217 2.708 -1.0914 -2.1363 0.4936 31258TIP3 H250349 0.976 11.270 2.748 0.2192 -1.8198 -3.8106 31259TIP3 OH250350 8.171 5.110 2.681 -0.3705 0.1555 0.1190 31259TIP3 H150351 8.261 5.119 2.712 0.2849 -1.4088 -1.1876 31259TIP3 H250352 8.147 5.019 2.702 -1.1553 0.1500 -0.7032 31260TIP3 OH250353 9.747 9.608 1.260 -0.1036 -0.1817 -0.2502 31260TIP3 H150354 9.716 9.517 1.264 -2.9718 0.6107 -1.5853 31260TIP3 H250355 9.747 9.629 1.167 -0.3991 1.4476 0.0898 31261TIP3 OH250356 5.218 6.131 11.995 -0.3489 0.4182 0.3540 31261TIP3 H150357 5.202 6.226 11.990 -1.6015 0.1899 -0.4344 31261TIP3 H250358 5.169 6.095 11.922 -0.0616 -0.8764 0.7820 31262TIP3 OH250359 11.456 6.324 4.079 0.4034 0.3273 -0.0221 31262TIP3 H150360 11.385 6.265 4.103 0.8954 0.3460 1.5739 31262TIP3 H250361 11.534 6.285 4.120 1.6862 -0.6135 -3.0567 31263TIP3 OH250362 4.745 4.630 1.615 0.4390 0.4148 -0.7261 31263TIP3 H150363 4.749 4.721 1.584 0.5870 0.8061 0.4043 31263TIP3 H250364 4.715 4.580 1.539 -2.6043 1.8208 -0.5808 31264TIP3 OH250365 7.895 0.775 12.592 -0.5657 0.7907 0.8147 31264TIP3 H150366 7.883 0.753 12.500 -0.4884 0.9675 0.7620 31264TIP3 H250367 7.806 0.781 12.627 -0.6232 1.4959 0.5656 31265TIP3 OH250368 0.878 11.084 1.022 -0.1206 -0.3928 0.4178 31265TIP3 H150369 0.843 10.995 1.013 -1.1660 0.1373 -1.2808 31265TIP3 H250370 0.801 11.139 1.036 0.5045 0.2739 1.3618 31266TIP3 OH250371 10.164 0.639 9.179 0.0676 -0.1663 0.5011 31266TIP3 H150372 10.201 0.711 9.232 0.1580 1.3289 -1.4746 31266TIP3 H250373 10.108 0.683 9.116 -1.7835 -2.0894 0.7241 31267TIP3 OH250374 6.884 6.551 3.185 -0.4396 -0.1370 0.1535 31267TIP3 H150375 6.836 6.533 3.104 1.1716 -0.4104 -0.7670 31267TIP3 H250376 6.910 6.643 3.179 0.4693 -0.4000 -0.0835 31268TIP3 OH250377 9.034 11.317 2.347 0.1133 -1.0361 0.2012 31268TIP3 H150378 9.092 11.291 2.275 0.5844 -0.6866 0.4526 31268TIP3 H250379 9.087 11.305 2.426 0.5947 1.2950 0.2997 31269TIP3 OH250380 11.467 10.196 11.916 -0.6527 -0.5911 -0.1794 31269TIP3 H150381 11.449 10.279 11.872 3.0043 0.9901 0.9416 31269TIP3 H250382 11.468 10.131 11.846 -0.2171 0.9183 -1.6189 31270TIP3 OH250383 6.998 4.020 4.430 0.3098 -0.0366 -0.1296 31270TIP3 H150384 7.061 4.035 4.360 -0.9409 -0.4419 -1.3848 31270TIP3 H250385 6.948 3.944 4.402 -1.1166 0.6149 0.5485 31271TIP3 OH250386 3.946 8.307 8.992 0.4102 0.3248 0.4701 31271TIP3 H150387 4.022 8.366 8.989 1.0210 -0.4766 -0.8994 31271TIP3 H250388 3.974 8.229 8.943 -1.3721 0.0827 -0.2363 31272TIP3 OH250389 3.692 9.294 9.585 -0.2379 -0.3047 0.1871 31272TIP3 H150390 3.624 9.330 9.529 -2.5797 0.2830 3.1276 31272TIP3 H250391 3.677 9.335 9.670 2.3644 -1.9433 1.5741 31273TIP3 OH250392 2.425 3.387 0.784 -0.3661 -0.5347 -0.7448 31273TIP3 H150393 2.428 3.292 0.774 1.0433 -0.4248 -1.6411 31273TIP3 H250394 2.398 3.419 0.698 -0.4192 -0.1095 -0.5712 31274TIP3 OH250395 6.647 1.249 2.170 -0.0813 0.1173 -0.5542 31274TIP3 H150396 6.722 1.309 2.177 -0.1028 0.0876 -0.0270 31274TIP3 H250397 6.681 1.165 2.199 -0.1697 -0.0268 -0.8707 31275TIP3 OH250398 2.705 5.717 12.722 -0.2925 0.1087 -0.3268 31275TIP3 H150399 2.770 5.672 12.667 0.6656 2.0457 -0.8564 31275TIP3 H250400 2.745 5.719 12.809 -1.5246 -2.3725 0.3905 31276TIP3 OH250401 7.793 4.897 1.668 0.5738 0.3655 -0.1380 31276TIP3 H150402 7.786 4.809 1.632 -1.0559 -0.2823 1.5984 31276TIP3 H250403 7.745 4.952 1.606 0.5774 -0.1597 -0.6148 31277TIP3 OH250404 7.191 10.658 9.784 -0.1728 -0.1570 0.0626 31277TIP3 H150405 7.139 10.579 9.797 -2.7532 1.5245 0.7329 31277TIP3 H250406 7.190 10.702 9.869 1.5084 0.4727 -0.1999 31278TIP3 OH250407 8.109 4.932 3.612 0.1182 -0.3558 -0.1158 31278TIP3 H150408 8.128 4.875 3.538 2.9391 -0.1341 0.3122 31278TIP3 H250409 8.152 5.015 3.590 -1.6246 0.7651 0.4518 31279TIP3 OH250410 9.775 8.742 12.192 0.1036 -0.4177 0.0202 31279TIP3 H150411 9.791 8.648 12.197 -2.5779 -1.0569 -1.2013 31279TIP3 H250412 9.737 8.765 12.277 -0.9363 -0.8869 -0.2955 31280TIP3 OH250413 4.135 8.893 9.369 0.4658 0.6681 0.5812 31280TIP3 H150414 4.210 8.885 9.428 1.3527 1.3310 -0.4161 31280TIP3 H250415 4.138 8.984 9.339 -1.4313 1.0559 1.3922 31281TIP3 OH250416 5.195 10.452 11.428 -0.4532 -0.0552 0.0622 31281TIP3 H150417 5.135 10.386 11.393 -0.1221 0.8610 -2.3988 31281TIP3 H250418 5.176 10.531 11.379 0.3258 1.2605 1.7691 31282TIP3 OH250419 10.453 1.420 0.593 -0.0873 -0.3853 0.1701 31282TIP3 H150420 10.440 1.413 0.688 -1.6069 -0.9583 -0.0435 31282TIP3 H250421 10.394 1.491 0.566 1.2636 0.6322 -0.2059 31283TIP3 OH250422 7.685 2.702 1.014 0.6519 -0.5470 0.1946 31283TIP3 H150423 7.708 2.758 0.940 -1.3004 -1.2851 -1.0432 31283TIP3 H250424 7.740 2.625 1.004 0.2501 -0.7321 -0.6233 31284TIP3 OH250425 1.465 10.425 1.691 -0.0198 -0.0619 -0.3284 31284TIP3 H150426 1.503 10.478 1.761 -0.0726 0.9475 -1.0479 31284TIP3 H250427 1.535 10.414 1.627 -0.1023 -0.6031 -0.3320 31285TIP3 OH250428 1.395 2.302 1.954 -0.2251 0.1096 -0.1426 31285TIP3 H150429 1.330 2.369 1.935 -0.1195 0.4127 0.5266 31285TIP3 H250430 1.387 2.239 1.882 -1.0051 0.3258 -0.2530 31286TIP3 OH250431 8.156 3.973 4.531 0.2426 -0.2913 -0.4241 31286TIP3 H150432 8.132 3.984 4.439 0.5600 1.3175 -0.3442 31286TIP3 H250433 8.099 4.034 4.578 0.2167 -0.9619 0.4343 31287TIP3 OH250434 1.773 9.983 9.926 0.0590 -0.2546 -0.0017 31287TIP3 H150435 1.765 9.935 9.843 -0.1816 -1.3912 0.6648 31287TIP3 H250436 1.713 9.938 9.985 0.7780 0.0931 1.0061 31288TIP3 OH250437 5.018 7.436 2.623 0.3599 -0.0055 0.0859 31288TIP3 H150438 5.019 7.403 2.533 0.2631 3.4401 -1.3090 31288TIP3 H250439 4.932 7.476 2.633 0.3526 -0.3953 1.7695 31289TIP3 OH250440 3.993 3.802 2.833 -0.5933 -0.1159 0.8238 31289TIP3 H150441 4.005 3.897 2.827 0.2055 -0.2169 0.7035 31289TIP3 H250442 3.974 3.774 2.744 0.2062 -0.1997 0.6776 31290TIP3 OH250443 2.545 8.546 11.154 -0.2302 0.3814 0.1223 31290TIP3 H150444 2.623 8.500 11.185 0.9535 2.2826 0.1282 31290TIP3 H250445 2.514 8.596 11.229 -2.2096 -1.2003 0.4616 31291TIP3 OH250446 0.470 5.412 9.812 0.2734 -0.2281 0.5377 31291TIP3 H150447 0.455 5.348 9.881 -1.5875 1.3978 1.7391 31291TIP3 H250448 0.383 5.427 9.774 1.0907 -0.2875 -1.4664 31292TIP3 OH250449 6.886 3.393 1.823 0.6356 -0.1184 -0.1069 31292TIP3 H150450 6.872 3.436 1.739 -1.1444 0.6725 0.5361 31292TIP3 H250451 6.953 3.447 1.866 0.0961 0.6777 -0.2370 31293TIP3 OH250452 5.915 6.827 0.723 0.0293 -0.1768 -0.5475 31293TIP3 H150453 5.880 6.814 0.635 0.9187 1.1184 -1.1003 31293TIP3 H250454 5.842 6.866 0.772 0.1031 0.8171 -1.2094 31294TIP3 OH250455 5.808 1.706 12.044 0.5590 -0.2323 -0.6490 31294TIP3 H150456 5.722 1.689 12.006 0.1122 1.6189 -0.5530 31294TIP3 H250457 5.868 1.651 11.994 -0.5594 -0.8694 -1.3111 31295TIP3 OH250458 10.829 2.903 2.386 0.1784 0.1845 -0.4922 31295TIP3 H150459 10.740 2.872 2.396 0.5736 -1.1806 -1.0019 31295TIP3 H250460 10.824 2.966 2.314 -0.5634 1.0564 0.2942 31296TIP3 OH250461 4.931 6.069 9.859 0.0289 0.0424 -0.0001 31296TIP3 H150462 4.861 6.042 9.920 0.8970 -2.4795 0.0029 31296TIP3 H250463 4.928 6.164 9.861 -2.0143 0.0410 1.6230 31297TIP3 OH250464 7.038 11.242 12.322 -0.0924 -0.6657 0.1139 31297TIP3 H150465 7.068 11.327 12.354 1.3719 -0.9103 -0.5160 31297TIP3 H250466 6.981 11.263 12.248 0.2142 -0.2298 -0.0016 31298TIP3 OH250467 5.095 7.080 1.667 -0.6318 0.5395 -0.4816 31298TIP3 H150468 5.174 7.133 1.662 0.3431 -0.9182 -1.2304 31298TIP3 H250469 5.118 7.007 1.725 -0.5991 -1.1759 -2.5506 31299TIP3 OH250470 7.690 10.864 1.207 -0.1048 -0.0753 0.5926 31299TIP3 H150471 7.704 10.848 1.301 -0.8491 -0.8577 0.5834 31299TIP3 H250472 7.597 10.845 1.193 0.4103 -1.9281 -0.6750 31300TIP3 OH250473 1.245 5.755 11.399 0.2640 0.1651 -0.2354 31300TIP3 H150474 1.226 5.698 11.324 -1.2507 0.8936 -0.4398 31300TIP3 H250475 1.339 5.746 11.413 0.4822 -0.4029 -1.8974 31301TIP3 OH250476 3.260 5.591 1.198 -0.2440 -0.0692 -0.1908 31301TIP3 H150477 3.300 5.562 1.116 2.2837 -0.1585 0.9846 31301TIP3 H250478 3.255 5.686 1.191 0.7538 -0.0047 -0.1484 31302TIP3 OH250479 6.361 9.012 4.311 -0.2881 0.2640 -0.3163 31302TIP3 H150480 6.446 8.991 4.351 -0.3709 -1.4572 -0.9523 31302TIP3 H250481 6.325 9.082 4.365 0.9852 0.1550 0.7128 31303TIP3 OH250482 9.481 6.138 0.113 0.0353 0.3416 0.1411 31303TIP3 H150483 9.524 6.127 0.028 0.6046 -0.0674 0.4852 31303TIP3 H250484 9.391 6.161 0.090 0.5270 1.6498 -0.5813 31304TIP3 OH250485 9.765 3.461 8.326 -0.0910 -0.1390 -0.1908 31304TIP3 H150486 9.799 3.512 8.252 2.6013 -0.3070 0.8011 31304TIP3 H250487 9.677 3.496 8.342 0.4535 2.0156 -1.5165 31305TIP3 OH250488 6.846 6.548 11.318 0.0265 -0.1543 0.4829 31305TIP3 H150489 6.815 6.526 11.405 0.8761 1.5446 1.2551 31305TIP3 H250490 6.769 6.582 11.272 -0.5882 -1.7269 0.2877 31306TIP3 OH250491 0.737 8.369 8.605 0.3327 -0.1105 0.1834 31306TIP3 H150492 0.746 8.464 8.604 1.6792 -0.1745 1.6054 31306TIP3 H250493 0.643 8.353 8.604 0.0991 1.1904 -1.0943 31307TIP3 OH250494 4.122 0.976 1.257 -0.1721 -0.1335 -0.0635 31307TIP3 H150495 4.038 0.938 1.232 -1.2338 1.0221 1.5281 31307TIP3 H250496 4.122 0.975 1.353 1.0825 1.0415 -0.0052 31308TIP3 OH250497 5.686 7.420 9.873 -0.5265 -0.5896 -0.0868 31308TIP3 H150498 5.776 7.436 9.902 0.0555 -2.2553 -0.8529 31308TIP3 H250499 5.641 7.389 9.951 -0.0837 -1.0188 0.0023 31309TIP3 OH250500 4.336 6.440 10.233 -0.2734 -0.3886 -0.0005 31309TIP3 H150501 4.296 6.424 10.148 -1.5547 -0.2829 0.5593 31309TIP3 H250502 4.420 6.481 10.213 -1.0899 0.7826 -1.1865 31310TIP3 OH250503 5.334 0.846 9.165 -0.3224 -0.2991 0.5826 31310TIP3 H150504 5.353 0.923 9.218 -1.2593 -0.8858 1.8173 31310TIP3 H250505 5.247 0.863 9.129 -0.4288 -0.6675 0.6568 31311TIP3 OH250506 6.194 11.195 9.656 0.4993 0.6386 0.0954 31311TIP3 H150507 6.185 11.203 9.561 2.2172 -0.0095 -0.1457 31311TIP3 H250508 6.139 11.119 9.678 -2.3625 2.5503 0.1148 31312TIP3 OH250509 1.019 0.411 0.345 -0.2081 0.2720 0.2463 31312TIP3 H150510 0.940 0.460 0.324 0.6234 1.8545 0.6770 31312TIP3 H250511 1.067 0.405 0.263 -0.5214 -0.2215 0.0979 31313TIP3 OH250512 4.118 10.560 0.392 -0.3790 -0.2053 0.4611 31313TIP3 H150513 4.047 10.510 0.351 0.1902 -1.8017 1.3519 31313TIP3 H250514 4.132 10.517 0.476 -0.0463 1.6583 1.4100 31314TIP3 OH250515 3.927 9.449 1.843 0.2660 0.3078 0.1446 31314TIP3 H150516 3.977 9.529 1.828 0.2954 0.0595 -1.3116 31314TIP3 H250517 3.988 9.379 1.821 0.9939 -0.3066 3.5399 31315TIP3 OH250518 3.130 4.778 10.095 -0.1816 -0.2111 0.4018 31315TIP3 H150519 3.070 4.731 10.153 0.9657 -0.7780 1.1696 31315TIP3 H250520 3.100 4.757 10.006 -0.6782 -1.0775 0.7632 31316TIP3 OH250521 7.011 10.843 3.664 0.4345 0.5320 0.3191 31316TIP3 H150522 7.040 10.805 3.748 0.7480 1.3609 0.5982 31316TIP3 H250523 6.916 10.833 3.665 0.5469 -0.7582 0.1248 31317TIP3 OH250524 5.873 10.459 3.066 -0.4219 0.4836 -0.8641 31317TIP3 H150525 5.899 10.475 2.975 2.6675 1.3025 0.0294 31317TIP3 H250526 5.933 10.513 3.118 -3.2079 1.4498 1.6734 31318TIP3 OH250527 11.403 2.103 7.893 -0.4000 -0.2891 -0.4808 31318TIP3 H150528 11.445 2.126 7.810 -0.4713 -0.0048 -0.4388 31318TIP3 H250529 11.446 2.022 7.921 1.4178 0.9536 0.4976 31319TIP3 OH250530 3.001 5.029 9.803 -0.2379 0.0248 -0.2199 31319TIP3 H150531 2.985 5.007 9.895 0.3487 -0.8975 -0.3367 31319TIP3 H250532 2.954 5.112 9.791 -0.1826 0.2519 0.9526 31320TIP3 OH250533 10.855 3.036 11.843 -0.0170 0.1172 0.2952 31320TIP3 H150534 10.760 3.035 11.855 -0.0743 0.6962 -0.0805 31320TIP3 H250535 10.872 2.966 11.780 -0.0183 -1.0153 1.5043 31321TIP3 OH250536 7.526 11.580 11.880 0.2473 0.3894 0.1648 31321TIP3 H150537 7.466 11.601 11.952 1.1164 -2.8417 1.9875 31321TIP3 H250538 7.470 11.580 11.802 -1.6860 -0.3252 1.4871 31322TIP3 OH250539 3.712 6.239 8.449 0.0314 0.1954 -0.1167 31322TIP3 H150540 3.757 6.155 8.444 0.0314 0.2543 -1.3523 31322TIP3 H250541 3.628 6.224 8.406 -0.6357 0.4222 1.0622 31323TIP3 OH250542 11.779 7.827 0.283 0.1656 1.2113 -0.3057 31323TIP3 H150543 11.814 7.777 0.209 -0.0451 0.2626 0.2266 31323TIP3 H250544 11.689 7.795 0.293 0.6215 0.3238 1.2249 31324TIP3 OH250545 3.634 6.725 3.819 0.8788 -0.0489 -0.5832 31324TIP3 H150546 3.547 6.734 3.857 0.7033 -0.9115 -0.7562 31324TIP3 H250547 3.680 6.663 3.876 1.0369 -0.3685 -1.0433 31325TIP3 OH250548 0.132 0.123 1.118 0.1477 0.0181 -0.3005 31325TIP3 H150549 0.148 0.028 1.114 -0.0462 0.0096 -1.1802 31325TIP3 H250550 0.201 0.157 1.175 -1.2477 -0.9566 2.0972 31326TIP3 OH250551 3.778 5.386 8.955 0.1036 -0.1021 -0.5216 31326TIP3 H150552 3.777 5.292 8.940 -1.6891 -0.0963 -0.5906 31326TIP3 H250553 3.708 5.421 8.901 -2.0420 0.7270 2.5096 31327TIP3 OH250554 11.628 0.522 1.597 -0.3266 0.4003 -0.1620 31327TIP3 H150555 11.572 0.508 1.521 0.8854 -0.0816 -1.0006 31327TIP3 H250556 11.586 0.472 1.667 -2.1218 1.8220 -0.1418 31328TIP3 OH250557 10.142 3.621 8.201 0.3537 -0.0172 0.4368 31328TIP3 H150558 10.183 3.535 8.206 0.0650 -0.2417 -0.7797 31328TIP3 H250559 10.187 3.666 8.129 1.2313 1.2721 1.7377 31329TIP3 OH250560 9.515 1.484 3.688 -0.2144 0.2886 0.3267 31329TIP3 H150561 9.482 1.460 3.774 0.5889 1.2152 0.9200 31329TIP3 H250562 9.610 1.478 3.697 -0.0692 1.7411 -0.0715 31330TIP3 OH250563 0.239 3.872 12.370 -0.1205 0.6867 -0.2065 31330TIP3 H150564 0.313 3.919 12.331 -0.0434 0.5364 -0.2453 31330TIP3 H250565 0.230 3.793 12.316 0.5261 0.0603 0.5693 31331TIP3 OH250566 3.802 5.118 3.860 0.0505 -0.3506 -0.4254 31331TIP3 H150567 3.772 5.128 3.769 1.9116 -2.2682 -1.3327 31331TIP3 H250568 3.742 5.055 3.898 -0.0311 -0.4287 -0.6813 31332TIP3 OH250569 0.216 5.393 9.716 0.0284 -0.1395 -0.1183 31332TIP3 H150570 0.185 5.354 9.798 2.1093 0.5390 1.0642 31332TIP3 H250571 0.200 5.325 9.650 0.8336 -1.8367 1.3507 31333TIP3 OH250572 5.491 5.113 0.038 0.2771 -0.0002 -0.3410 31333TIP3 H150573 5.465 5.025 0.011 0.9470 0.2971 -2.0781 31333TIP3 H250574 5.575 5.127 -0.005 0.0241 1.6150 -0.3553 31334TIP3 OH250575 2.470 0.352 2.584 0.4615 0.8138 1.1255 31334TIP3 H150576 2.530 0.334 2.511 -1.1938 1.1885 -0.3935 31334TIP3 H250577 2.478 0.446 2.600 1.0929 0.6686 1.6882 31335TIP3 OH250578 6.032 6.358 12.236 0.1803 -0.2053 0.2430 31335TIP3 H150579 5.957 6.332 12.289 1.1642 1.1492 2.4673 31335TIP3 H250580 6.105 6.304 12.269 0.7434 0.3972 0.0085 31336TIP3 OH250581 9.734 5.671 3.629 0.2707 0.7914 -0.0989 31336TIP3 H150582 9.713 5.614 3.555 -0.0276 0.3863 0.2963 31336TIP3 H250583 9.744 5.758 3.590 -2.6727 1.1438 -0.2538 31337TIP3 OH250584 7.945 1.333 12.184 0.0108 0.4856 0.7992 31337TIP3 H150585 7.987 1.416 12.206 1.0466 0.9015 -2.2382 31337TIP3 H250586 8.006 1.266 12.216 0.8758 1.0033 0.2819 31338TIP3 OH250587 11.337 9.758 0.852 0.0243 0.0051 0.0455 31338TIP3 H150588 11.352 9.686 0.913 2.4523 -0.0387 -0.4856 31338TIP3 H250589 11.387 9.831 0.889 -1.2051 1.0117 -0.1898 31339TIP3 OH250590 6.751 3.175 3.652 0.4699 0.1455 0.4696 31339TIP3 H150591 6.833 3.192 3.606 0.5246 -2.9725 -0.8086 31339TIP3 H250592 6.697 3.129 3.589 -1.2139 -0.3132 2.1502 31340TIP3 OH250593 6.018 10.819 3.452 -0.2256 0.0892 0.4928 31340TIP3 H150594 6.078 10.848 3.520 -0.7640 -3.2155 2.6114 31340TIP3 H250595 5.953 10.889 3.445 1.4058 1.7627 1.2878 31341TIP3 OH250596 11.579 6.164 11.341 -0.1881 -0.2854 0.3200 31341TIP3 H150597 11.490 6.199 11.338 0.6688 2.2476 1.4625 31341TIP3 H250598 11.601 6.145 11.249 -1.4478 0.2700 -0.1099 31342TIP3 OH250599 10.170 4.503 11.027 0.4640 -0.2523 -0.3659 31342TIP3 H150600 10.202 4.419 10.996 1.3333 -0.5235 1.1835 31342TIP3 H250601 10.094 4.482 11.081 0.8564 -0.0679 0.2589 31343TIP3 OH250602 10.500 2.634 8.370 -0.2304 0.5599 0.6925 31343TIP3 H150603 10.518 2.707 8.311 0.5719 1.5534 2.1095 31343TIP3 H250604 10.487 2.559 8.312 -2.5227 2.0662 -0.8819 31344TIP3 OH250605 7.899 1.418 1.744 -0.5363 -0.1994 -0.6662 31344TIP3 H150606 7.827 1.413 1.807 -0.9966 2.4253 -0.8452 31344TIP3 H250607 7.858 1.453 1.664 0.3083 -2.0803 -1.9797 31345TIP3 OH250608 9.396 7.924 10.720 0.3385 -0.4225 -0.0194 31345TIP3 H150609 9.316 7.876 10.741 -0.1641 -0.0722 -1.0691 31345TIP3 H250610 9.366 8.009 10.688 1.1967 0.3550 1.1330 31346TIP3 OH250611 1.822 6.457 9.678 0.0404 -0.0114 0.4053 31346TIP3 H150612 1.885 6.504 9.624 -0.7406 -2.3556 -2.8894 31346TIP3 H250613 1.874 6.416 9.747 2.0263 -0.8820 -1.4948 31347TIP3 OH250614 2.043 2.614 1.606 -0.3823 -0.4046 -0.0030 31347TIP3 H150615 2.129 2.599 1.568 0.0913 2.0912 -0.1147 31347TIP3 H250616 2.010 2.527 1.627 0.8928 -1.6551 -2.6922 31348TIP3 OH250617 3.016 10.084 12.413 -0.0657 0.4038 0.4660 31348TIP3 H150618 3.026 10.156 12.350 1.8763 0.5457 0.8828 31348TIP3 H250619 2.990 10.009 12.359 1.7782 0.4625 -0.5990 31349TIP3 OH250620 5.255 3.554 9.208 0.4306 0.1421 0.1851 31349TIP3 H150621 5.165 3.577 9.182 0.0097 -0.7952 0.7726 31349TIP3 H250622 5.302 3.637 9.207 -0.5877 0.7338 0.4361 31350TIP3 OH250623 1.819 1.806 11.623 -0.8221 -0.1370 -0.0873 31350TIP3 H150624 1.767 1.843 11.551 0.1855 -0.9225 -1.2409 31350TIP3 H250625 1.826 1.713 11.602 -1.3662 -0.5895 1.5783 31351TIP3 OH250626 5.621 8.814 12.635 0.3453 -0.1582 0.3708 31351TIP3 H150627 5.595 8.746 12.697 0.9256 0.0222 0.8141 31351TIP3 H250628 5.626 8.894 12.687 -1.3750 0.4639 -0.3452 31352TIP3 OH250629 1.913 3.356 0.427 0.1520 0.9101 -0.4363 31352TIP3 H150630 1.821 3.330 0.418 -0.0452 1.5032 -0.1616 31352TIP3 H250631 1.936 3.392 0.341 0.0930 0.8887 -0.4614 31353TIP3 OH250632 9.092 10.064 2.011 -0.1417 0.0857 0.6450 31353TIP3 H150633 9.080 10.093 1.920 -0.5980 -0.4004 0.5424 31353TIP3 H250634 9.022 10.000 2.024 -0.1810 0.2798 1.3979 31354TIP3 OH250635 5.372 -0.006 0.087 0.6873 0.1386 0.6863 31354TIP3 H150636 5.365 -0.017 0.182 -0.2010 -0.7982 0.5429 31354TIP3 H250637 5.371 0.088 0.073 -4.1261 0.4753 1.3922 31355TIP3 OH250638 5.537 7.267 12.084 0.0355 -0.0833 0.2719 31355TIP3 H150639 5.540 7.357 12.054 2.0522 0.2507 1.2656 31355TIP3 H250640 5.601 7.263 12.155 1.4390 -2.7074 -0.9671 31356TIP3 OH250641 1.736 10.067 8.106 -0.1920 0.1461 0.0862 31356TIP3 H150642 1.666 10.113 8.059 1.0095 1.0004 -0.9495 31356TIP3 H250643 1.751 9.987 8.054 0.0310 0.2822 -0.0600 31357TIP3 OH250644 5.236 1.052 12.646 -0.3797 -0.1985 0.2038 31357TIP3 H150645 5.268 1.142 12.655 -1.9106 0.1993 2.3530 31357TIP3 H250646 5.217 1.043 12.553 -1.0667 2.0449 0.0704 31358TIP3 OH250647 5.435 5.665 12.557 0.4310 -0.1189 -0.0074 31358TIP3 H150648 5.484 5.746 12.569 1.2512 -0.5311 -0.4772 31358TIP3 H250649 5.378 5.660 12.633 0.0390 1.1201 -0.1864 31359TIP3 OH250650 7.373 3.119 10.446 0.2909 0.0831 -0.2822 31359TIP3 H150651 7.319 3.194 10.472 1.6049 1.1453 -0.4755 31359TIP3 H250652 7.360 3.111 10.352 -0.1402 -0.1824 -0.2025 31360TIP3 OH250653 0.462 4.020 11.267 0.5412 0.0455 -0.3788 31360TIP3 H150654 0.448 3.926 11.264 1.1293 -0.0389 -0.7527 31360TIP3 H250655 0.546 4.033 11.222 0.7602 0.6819 0.1995 31361TIP3 OH250656 2.784 4.088 1.432 -0.5182 0.3434 -0.0956 31361TIP3 H150657 2.821 4.170 1.400 -0.3206 -0.5378 -2.3086 31361TIP3 H250658 2.859 4.032 1.448 -0.7075 0.1489 0.1292 31362TIP3 OH250659 7.118 6.220 9.177 -0.2373 -0.1297 0.2823 31362TIP3 H150660 7.114 6.184 9.265 -0.2286 -1.0216 -0.0706 31362TIP3 H250661 7.056 6.167 9.126 0.0272 0.1320 -0.3272 31363TIP3 OH250662 5.222 5.240 1.644 0.6506 -0.2638 -0.2086 31363TIP3 H150663 5.131 5.213 1.633 0.6451 0.0124 -0.9068 31363TIP3 H250664 5.256 5.244 1.554 1.5642 -1.0918 0.0928 31364TIP3 OH250665 6.474 1.893 4.332 0.1503 0.0954 -0.0865 31364TIP3 H150666 6.499 1.959 4.267 0.8727 -0.3168 -0.2372 31364TIP3 H250667 6.463 1.942 4.413 -1.5627 0.7473 -0.6639 31365TIP3 OH250668 4.737 0.870 2.945 0.1567 0.3510 -0.0606 31365TIP3 H150669 4.652 0.826 2.952 0.7962 -0.9186 0.1554 31365TIP3 H250670 4.728 0.928 2.870 -1.0663 0.6254 0.2833 31366TIP3 OH250671 3.407 9.940 8.238 0.3008 -0.0265 0.0536 31366TIP3 H150672 3.339 9.926 8.173 -0.5996 0.5553 0.8504 31366TIP3 H250673 3.441 9.852 8.256 -0.6609 -0.4023 0.0892 31367TIP3 OH250674 8.867 2.896 12.218 0.0389 -0.2101 -0.4002 31367TIP3 H150675 8.788 2.888 12.165 -0.2943 2.2106 -0.3928 31367TIP3 H250676 8.938 2.905 12.155 -0.0417 0.1858 -0.4392 31368TIP3 OH250677 5.894 5.319 3.926 -0.3375 0.3898 -0.3434 31368TIP3 H150678 5.909 5.408 3.957 -2.4174 1.1368 -1.3387 31368TIP3 H250679 5.919 5.321 3.834 0.3303 -0.2852 -0.1901 31369TIP3 OH250680 8.222 9.103 11.494 0.0166 -0.2855 -0.2163 31369TIP3 H150681 8.178 9.116 11.410 0.7136 -1.2602 -0.7507 31369TIP3 H250682 8.308 9.145 11.482 -0.8217 1.8905 0.9234 31370TIP3 OH250683 6.611 6.813 9.864 -0.1174 -0.0015 0.3039 31370TIP3 H150684 6.629 6.901 9.897 -0.9623 -0.3111 1.6941 31370TIP3 H250685 6.674 6.800 9.793 -0.1717 1.8208 -0.1243 31371TIP3 OH250686 3.825 6.687 2.677 0.3638 -0.0225 -0.5470 31371TIP3 H150687 3.743 6.638 2.681 1.3293 -1.8867 -1.6107 31371TIP3 H250688 3.881 6.647 2.744 0.8742 0.2487 -0.7981 31372TIP3 OH250689 0.328 4.928 10.947 0.1171 0.5885 0.1197 31372TIP3 H150690 0.268 5.003 10.944 -0.3711 0.1818 -1.8178 31372TIP3 H250691 0.409 4.961 10.908 0.3012 0.4349 0.3739 31373TIP3 OH250692 0.505 0.347 11.454 0.8606 -0.1720 0.5305 31373TIP3 H150693 0.554 0.338 11.373 1.4440 -0.9152 0.9519 31373TIP3 H250694 0.541 0.279 11.511 0.3131 0.1998 1.3342 31374TIP3 OH250695 7.489 7.337 10.310 0.1954 0.0011 0.3197 31374TIP3 H150696 7.407 7.298 10.279 0.7947 -0.7079 -0.4436 31374TIP3 H250697 7.531 7.370 10.231 1.0777 -0.4888 0.5708 31375TIP3 OH250698 10.191 0.922 10.281 0.2360 -0.3628 0.2800 31375TIP3 H150699 10.110 0.947 10.326 0.3378 -1.1035 0.8835 31375TIP3 H250700 10.175 0.833 10.251 0.1614 0.1161 -1.2018 31376TIP3 OH250701 3.573 7.316 10.948 0.0767 0.0535 0.3885 31376TIP3 H150702 3.645 7.269 10.906 0.9017 0.7464 0.9972 31376TIP3 H250703 3.497 7.259 10.936 0.9427 -1.2066 0.6724 31377TIP3 OH250704 8.329 0.452 2.034 -0.3682 -0.3612 0.1182 31377TIP3 H150705 8.333 0.526 2.095 -0.5475 -0.9162 0.8158 31377TIP3 H250706 8.243 0.459 1.994 0.7619 1.6658 -2.2370 31378TIP3 OH250707 3.058 6.771 9.146 -0.4879 -0.0324 0.2354 31378TIP3 H150708 3.148 6.803 9.146 -0.8579 1.0696 -0.8424 31378TIP3 H250709 3.030 6.776 9.055 -1.5104 -0.7906 0.4794 31379TIP3 OH250710 3.284 7.883 8.630 -0.6160 -0.2045 0.1475 31379TIP3 H150711 3.267 7.959 8.574 -0.9493 0.5531 1.2304 31379TIP3 H250712 3.231 7.813 8.593 0.0999 -0.0627 -1.1817 31380TIP3 OH250713 4.231 10.680 2.468 0.1528 -1.1391 0.2451 31380TIP3 H150714 4.175 10.632 2.406 0.3995 -0.6941 -0.3355 31380TIP3 H250715 4.319 10.669 2.432 0.2907 -0.8248 0.4910 31381TIP3 OH250716 1.679 6.435 9.303 0.1788 0.6120 0.0528 31381TIP3 H150717 1.725 6.518 9.293 2.6868 -0.4912 1.5096 31381TIP3 H250718 1.648 6.414 9.215 1.1035 2.2010 -0.6896 31382TIP3 OH250719 5.433 5.402 0.546 -0.0482 -0.0879 0.5734 31382TIP3 H150720 5.503 5.341 0.524 0.3658 0.0778 1.3674 31382TIP3 H250721 5.355 5.367 0.503 1.1296 1.6017 -3.3039 31383TIP3 OH250722 2.823 1.287 12.228 -0.0462 0.2525 -0.5123 31383TIP3 H150723 2.795 1.203 12.265 2.1474 -1.2523 -2.0197 31383TIP3 H250724 2.906 1.306 12.271 0.3189 0.7715 -1.4153 31384TIP3 OH250725 6.783 6.612 9.734 -0.2807 -0.0711 0.2597 31384TIP3 H150726 6.793 6.524 9.698 0.0745 -0.0134 0.2126 31384TIP3 H250727 6.819 6.607 9.822 -0.4668 -0.0269 0.3397 31385TIP3 OH250728 0.607 9.849 11.372 0.5499 0.3817 -0.1721 31385TIP3 H150729 0.656 9.775 11.408 1.8040 0.7160 -1.1192 31385TIP3 H250730 0.665 9.924 11.384 -0.4744 1.1375 0.2625 31386TIP3 OH250731 1.870 8.337 11.054 0.1794 0.5300 0.1021 31386TIP3 H150732 1.858 8.337 10.959 -0.3674 0.2828 0.1666 31386TIP3 H250733 1.790 8.379 11.088 0.1402 0.1599 0.4779 31387TIP3 OH250734 2.856 1.168 7.948 1.0297 -0.0761 -0.2464 31387TIP3 H150735 2.930 1.127 7.993 0.9395 -1.7560 -1.5411 31387TIP3 H250736 2.887 1.257 7.929 2.4409 -0.4982 -0.1018 31388TIP3 OH250737 7.033 6.221 8.754 0.1876 0.3877 -0.0442 31388TIP3 H150738 7.090 6.298 8.755 -1.0999 1.3794 0.9233 31388TIP3 H250739 7.070 6.162 8.819 1.4334 -0.0542 -1.0911 31389TIP3 OH250740 1.708 4.815 12.062 -0.6852 0.4128 0.4263 31389TIP3 H150741 1.708 4.793 12.155 -0.2201 -2.2690 -0.1341 31389TIP3 H250742 1.616 4.822 12.038 -0.8364 -0.2353 0.8101 31390TIP3 OH250743 2.770 4.029 0.582 -0.2759 0.4948 -0.0973 31390TIP3 H150744 2.723 3.947 0.570 1.2829 -0.7489 1.7094 31390TIP3 H250745 2.762 4.047 0.676 1.3455 1.1664 -0.0594 31391TIP3 OH250746 6.960 5.557 3.129 0.0700 0.2609 -0.5467 31391TIP3 H150747 7.036 5.615 3.116 1.2457 -1.3813 -1.3841 31391TIP3 H250748 6.970 5.524 3.218 1.2514 -1.1325 -1.1558 31392TIP3 OH250749 3.113 3.404 12.849 0.4692 -0.1915 0.3069 31392TIP3 H150750 3.021 3.424 12.864 0.7273 2.2185 -0.7903 31392TIP3 H250751 3.147 3.380 12.935 -0.9799 -0.2186 0.8916 31393TIP3 OH250752 6.085 6.995 11.511 0.2864 0.7408 0.1351 31393TIP3 H150753 6.057 6.910 11.545 1.3773 0.6784 0.9303 31393TIP3 H250754 6.162 7.018 11.563 1.3432 1.1947 -1.5427 31394TIP3 OH250755 3.358 9.818 0.760 -0.4193 -0.4700 -0.7991 31394TIP3 H150756 3.314 9.781 0.683 -0.8778 -1.9800 0.1412 31394TIP3 H250757 3.334 9.911 0.760 -1.7118 -0.7855 -1.5913 31395TIP3 OH250758 1.420 5.451 9.494 0.2986 -0.6683 -0.1596 31395TIP3 H150759 1.430 5.431 9.587 1.3015 0.0920 -0.0903 31395TIP3 H250760 1.489 5.514 9.475 -0.6949 0.1625 -1.1371 31396TIP3 OH250761 7.764 7.695 9.584 0.4148 -0.1853 -0.2170 31396TIP3 H150762 7.833 7.720 9.646 -0.5659 -0.7042 1.1306 31396TIP3 H250763 7.728 7.778 9.554 1.5047 0.0926 -0.8328 31397TIP3 OH250764 10.881 0.815 0.404 -0.4660 -0.9278 0.3576 31397TIP3 H150765 10.937 0.747 0.365 0.8842 0.5881 -0.4468 31397TIP3 H250766 10.908 0.896 0.362 -2.3912 0.0823 0.9297 31398TIP3 OH250767 2.007 6.355 12.177 0.0606 0.0587 -0.2078 31398TIP3 H150768 2.039 6.419 12.113 -0.1876 1.8134 1.3646 31398TIP3 H250769 1.987 6.406 12.255 1.1509 -2.1039 1.6075 31399TIP3 OH250770 7.428 0.396 11.337 -0.3274 -0.2231 -0.2068 31399TIP3 H150771 7.494 0.327 11.333 1.0004 0.9500 0.4988 31399TIP3 H250772 7.468 0.471 11.293 -0.7238 0.8519 1.1889 31400TIP3 OH250773 7.319 11.637 12.040 0.3389 0.6888 -0.1152 31400TIP3 H150774 7.273 11.553 12.036 0.5788 0.5808 -0.8033 31400TIP3 H250775 7.252 11.700 12.066 -0.0038 0.3978 -0.2767 31401TIP3 OH250776 7.244 7.826 9.672 -0.1593 0.3309 -0.2704 31401TIP3 H150777 7.211 7.746 9.632 -2.1606 0.4751 0.9747 31401TIP3 H250778 7.167 7.882 9.682 1.3184 2.9478 -2.1416 31402TIP3 OH250779 0.531 9.629 8.468 0.0001 -0.2417 -0.2622 31402TIP3 H150780 0.510 9.536 8.465 0.0909 -0.2348 -1.5589 31402TIP3 H250781 0.555 9.652 8.378 1.4829 0.7011 0.3336 31403TIP3 OH250782 8.191 1.747 0.817 -0.3423 -0.3764 -0.2190 31403TIP3 H150783 8.136 1.752 0.738 0.0234 1.0966 -0.4062 31403TIP3 H250784 8.279 1.768 0.786 -0.2257 0.3830 0.6024 31404TIP3 OH250785 7.051 10.661 3.876 0.3625 -0.2299 0.0482 31404TIP3 H150786 7.080 10.691 3.962 1.6374 0.2951 -0.5295 31404TIP3 H250787 6.963 10.627 3.890 1.4449 -2.4488 2.0407 31405TIP3 OH250788 2.292 10.690 1.138 -0.0556 0.8598 0.1068 31405TIP3 H150789 2.266 10.619 1.079 -0.0668 0.3919 0.6754 31405TIP3 H250790 2.385 10.702 1.120 -0.2757 1.4417 -0.7601 31406TIP3 OH250791 0.687 2.261 8.006 0.3017 -0.1685 0.2318 31406TIP3 H150792 0.632 2.214 7.943 -2.2974 0.5800 1.7555 31406TIP3 H250793 0.769 2.278 7.959 -1.3808 0.1490 -2.8668 31407TIP3 OH250794 2.808 10.202 4.274 -0.0968 -0.1045 -0.1127 31407TIP3 H150795 2.885 10.182 4.327 0.9846 -0.4294 -1.7107 31407TIP3 H250796 2.762 10.271 4.322 1.0740 -0.0573 0.9864 31408TIP3 OH250797 2.630 3.343 8.577 -0.0635 0.4166 0.0974 31408TIP3 H150798 2.542 3.366 8.549 0.4003 1.1854 -0.8082 31408TIP3 H250799 2.618 3.277 8.645 -1.3506 1.0421 0.4976 31409TIP3 OH250800 2.187 4.671 2.161 0.5865 -0.7703 0.1906 31409TIP3 H150801 2.232 4.659 2.245 1.4561 0.7877 -0.0000 31409TIP3 H250802 2.254 4.709 2.104 -0.0472 -1.6093 -1.1613 31410TIP3 OH250803 2.389 0.309 3.477 -0.1479 0.0575 0.2586 31410TIP3 H150804 2.334 0.387 3.474 -0.1751 0.0142 -1.4306 31410TIP3 H250805 2.438 0.317 3.559 0.2228 2.1259 -0.1185 31411TIP3 OH250806 7.201 5.017 11.974 0.3548 0.0510 0.2137 31411TIP3 H150807 7.111 4.987 11.961 -0.2839 1.1555 1.7915 31411TIP3 H250808 7.195 5.112 11.971 1.8552 0.1527 -1.7353 31412TIP3 OH250809 6.694 8.010 3.354 0.5246 -0.0171 0.0899 31412TIP3 H150810 6.714 8.048 3.269 -1.2294 0.9794 0.0783 31412TIP3 H250811 6.626 7.945 3.336 2.1481 -1.9080 0.3827 31413TIP3 OH250812 10.021 4.156 1.792 0.1408 -0.1054 0.0420 31413TIP3 H150813 10.107 4.133 1.757 0.2567 -2.1217 1.4571 31413TIP3 H250814 9.966 4.081 1.770 -1.0442 0.7860 -0.1102 31414TIP3 OH250815 8.305 2.347 1.992 -0.3208 0.4526 -0.3452 31414TIP3 H150816 8.320 2.433 2.031 -3.1389 0.7060 0.4165 31414TIP3 H250817 8.317 2.285 2.063 0.0838 0.3795 -0.4781 31415TIP3 OH250818 11.712 11.653 10.043 -0.1270 0.6249 -0.2510 31415TIP3 H150819 11.639 11.664 10.105 -1.3487 0.0413 -1.5105 31415TIP3 H250820 11.752 11.570 10.068 0.6688 1.3554 0.9788 31416TIP3 OH250821 10.102 4.298 11.671 0.1812 -0.2250 0.3396 31416TIP3 H150822 10.145 4.344 11.600 1.0813 0.6451 1.4078 31416TIP3 H250823 10.025 4.352 11.691 -0.3076 -0.6987 -0.2443 31417TIP3 OH250824 3.882 3.482 3.770 -0.1628 0.1534 -0.2384 31417TIP3 H150825 3.920 3.414 3.714 -1.8652 -0.5587 -0.5743 31417TIP3 H250826 3.788 3.476 3.756 -0.4716 1.5193 0.9605 31418TIP3 OH250827 10.611 10.718 0.666 0.3847 0.6863 -0.3311 31418TIP3 H150828 10.521 10.729 0.636 -0.6285 -1.2012 1.7168 31418TIP3 H250829 10.656 10.672 0.594 -0.0204 2.3253 -1.6791 31419TIP3 OH250830 11.269 4.386 11.721 0.1956 0.9973 -0.3958 31419TIP3 H150831 11.220 4.410 11.800 0.5970 1.8273 -0.3811 31419TIP3 H250832 11.325 4.462 11.704 -0.6373 1.2922 -2.0894 31420TIP3 OH250833 4.958 0.552 9.064 -0.8425 -0.2491 0.1872 31420TIP3 H150834 4.984 0.560 8.972 -0.2601 0.2478 0.3922 31420TIP3 H250835 4.863 0.541 9.061 -1.0018 1.0985 -0.4118 31421TIP3 OH250836 7.636 9.153 2.597 0.9193 0.0810 0.7479 31421TIP3 H150837 7.608 9.152 2.689 0.3308 -1.0845 0.5817 31421TIP3 H250838 7.559 9.185 2.549 0.6552 -0.8812 0.5127 31422TIP3 OH250839 1.528 4.844 8.940 -0.1689 0.1247 0.7865 31422TIP3 H150840 1.569 4.860 9.025 0.3420 0.4182 0.4878 31422TIP3 H250841 1.563 4.913 8.883 -0.1695 -0.3344 0.2269 31423TIP3 OH250842 1.301 8.609 9.377 0.2606 -0.8864 0.5284 31423TIP3 H150843 1.355 8.660 9.438 -0.4379 1.2899 -0.5752 31423TIP3 H250844 1.354 8.604 9.298 -0.6229 0.2308 -0.1605 31424TIP3 OH250845 10.558 5.120 3.772 0.2802 0.5830 0.0224 31424TIP3 H150846 10.584 5.028 3.772 -0.1614 0.4530 0.5765 31424TIP3 H250847 10.522 5.134 3.859 2.8720 1.9974 0.9791 31425TIP3 OH250848 5.623 4.827 8.931 0.2928 -0.0270 -0.5838 31425TIP3 H150849 5.691 4.856 8.871 0.2134 -0.8708 -1.0804 31425TIP3 H250850 5.606 4.736 8.908 -0.5878 -0.0072 -0.0772 31426TIP3 OH250851 10.432 10.945 3.316 -0.4362 -0.0618 0.5043 31426TIP3 H150852 10.361 10.884 3.337 0.7392 -2.4612 -1.8199 31426TIP3 H250853 10.403 10.991 3.238 -0.4826 0.9462 1.0966 31427TIP3 OH250854 5.217 10.773 5.099 0.1122 0.0482 -0.8094 31427TIP3 H150855 5.234 10.704 5.034 0.2294 -2.6393 1.8736 31427TIP3 H250856 5.303 10.793 5.136 -0.1355 0.4667 -0.4535 31428TIP3 OH250857 5.791 4.346 10.426 0.0745 -0.0277 0.3373 31428TIP3 H150858 5.743 4.355 10.509 0.0027 0.0061 0.2922 31428TIP3 H250859 5.785 4.253 10.405 -0.5372 0.0831 -0.0060 31429TIP3 OH250860 7.519 9.520 4.036 -0.3684 0.0518 -0.6355 31429TIP3 H150861 7.425 9.502 4.026 -0.3044 -1.7984 1.3271 31429TIP3 H250862 7.524 9.585 4.106 -0.1666 -2.1103 1.4803 31430TIP3 OH250863 3.688 11.355 10.925 -0.2868 -0.4166 0.5969 31430TIP3 H150864 3.664 11.406 11.003 -1.6614 -1.8709 1.1785 31430TIP3 H250865 3.735 11.279 10.960 0.4589 -0.3185 -0.1469 31431TIP3 OH250866 7.044 2.086 11.156 0.0980 -0.5701 0.2921 31431TIP3 H150867 7.124 2.104 11.107 -0.1092 0.3148 0.2481 31431TIP3 H250868 7.038 2.158 11.219 -0.8013 -0.4532 0.0972 31432TIP3 OH250869 2.948 6.360 4.491 -0.0943 0.3099 0.1733 31432TIP3 H150870 3.008 6.403 4.430 -0.4143 -0.5847 -0.8134 31432TIP3 H250871 2.979 6.385 4.578 1.0640 0.7126 -0.3371 31433TIP3 OH250872 5.187 7.974 8.382 -0.5280 -0.3357 -0.1839 31433TIP3 H150873 5.158 8.055 8.339 -2.3972 -0.5588 0.5640 31433TIP3 H250874 5.275 7.994 8.413 0.2205 0.4250 -2.5293 31434TIP3 OH250875 3.165 4.328 3.511 -0.1814 -0.3029 -0.0116 31434TIP3 H150876 3.070 4.339 3.518 -0.0385 2.5679 -1.0673 31434TIP3 H250877 3.176 4.254 3.451 -1.8327 0.1820 -1.0023 31435TIP3 OH250878 2.003 1.739 0.727 0.4465 -0.2319 0.6624 31435TIP3 H150879 2.056 1.816 0.750 1.3598 -0.7313 0.2601 31435TIP3 H250880 1.934 1.737 0.793 1.1093 0.2557 1.3863 31436TIP3 OH250881 10.236 8.826 4.618 -0.1411 -0.0508 -0.1476 31436TIP3 H150882 10.195 8.810 4.703 -1.6611 -1.7777 -1.1301 31436TIP3 H250883 10.249 8.920 4.615 0.1161 0.0429 2.0530 31437TIP3 OH250884 4.105 6.877 4.670 -0.0351 0.7952 0.0719 31437TIP3 H150885 4.090 6.896 4.763 -1.5009 0.2309 -0.0260 31437TIP3 H250886 4.032 6.917 4.625 0.7242 1.1505 -0.8768 31438TIP3 OH250887 8.172 9.293 12.785 0.4226 -0.1316 0.7630 31438TIP3 H150888 8.091 9.319 12.828 0.3962 0.5193 0.3246 31438TIP3 H250889 8.159 9.200 12.764 0.4577 -0.4763 2.1777 31439TIP3 OH250890 7.736 5.671 10.284 0.0339 0.0401 -0.4054 31439TIP3 H150891 7.803 5.698 10.221 0.3663 -0.2707 -0.1848 31439TIP3 H250892 7.784 5.656 10.366 -0.1426 -1.1935 -0.5110 31440TIP3 OH250893 2.041 10.578 12.632 -0.1974 0.0211 -0.2735 31440TIP3 H150894 2.100 10.597 12.560 0.5248 1.7552 0.7127 31440TIP3 H250895 2.081 10.619 12.709 -1.0536 -1.5427 1.0970 31441TIP3 OH250896 11.555 10.946 1.269 -0.5957 -0.3675 0.1987 31441TIP3 H150897 11.639 10.908 1.245 0.6056 3.1130 -1.8416 31441TIP3 H250898 11.515 10.969 1.185 -3.2191 -1.0633 1.1625 31442TIP3 OH250899 1.236 4.726 8.418 0.0862 0.1813 0.5172 31442TIP3 H150900 1.171 4.723 8.347 0.7565 0.5594 -0.1339 31442TIP3 H250901 1.225 4.644 8.465 -0.2345 -0.1686 -0.1596 31443TIP3 OH250902 10.081 8.042 0.119 -0.3709 -0.0534 0.1485 31443TIP3 H150903 10.004 7.985 0.108 -0.7370 0.7642 -1.9223 31443TIP3 H250904 10.148 7.985 0.157 -0.9504 -1.6923 -1.1658 31444TIP3 OH250905 5.400 0.208 1.464 0.5868 0.5654 -0.5758 31444TIP3 H150906 5.488 0.186 1.495 1.2000 2.1624 -1.0412 31444TIP3 H250907 5.364 0.125 1.432 1.1638 -0.4810 1.3656 31445TIP3 OH250908 11.512 3.495 8.106 -0.4098 -0.1637 0.0758 31445TIP3 H150909 11.428 3.517 8.146 -0.6292 -0.7259 -0.0699 31445TIP3 H250910 11.491 3.427 8.041 -0.0325 0.5584 -0.8277 31446TIP3 OH250911 3.348 6.020 0.552 -0.1273 0.3662 -0.1431 31446TIP3 H150912 3.396 5.977 0.623 -0.6870 -0.3772 -0.1984 31446TIP3 H250913 3.365 6.113 0.564 1.7052 0.1238 -0.4317 31447TIP3 OH250914 4.806 2.906 1.863 0.3663 -0.2578 -0.3775 31447TIP3 H150915 4.897 2.916 1.891 0.7720 -0.8837 -1.3884 31447TIP3 H250916 4.758 2.972 1.912 1.3799 0.1185 0.1364 31448TIP3 OH250917 11.106 8.311 8.373 -0.3197 -0.1956 -0.4169 31448TIP3 H150918 11.166 8.293 8.445 -0.3443 1.8298 0.1888 31448TIP3 H250919 11.030 8.350 8.415 -1.2408 -0.9183 -1.3660 31449TIP3 OH250920 11.753 0.970 3.933 -0.4994 -0.2902 0.1302 31449TIP3 H150921 11.772 1.030 4.006 2.6578 -1.7042 0.6818 31449TIP3 H250922 11.750 1.026 3.856 1.9320 0.7188 0.6718 31450TIP3 OH250923 3.873 6.345 9.839 0.0249 -0.2035 -0.2058 31450TIP3 H150924 3.925 6.385 9.769 0.0852 0.7221 0.3441 31450TIP3 H250925 3.783 6.364 9.816 0.0063 -0.4919 -0.3771 31451TIP3 OH250926 9.847 9.931 1.260 -0.0629 -0.4463 -0.2434 31451TIP3 H150927 9.783 9.997 1.233 -0.1582 -0.0947 0.7717 31451TIP3 H250928 9.797 9.873 1.319 0.3351 -0.6782 -0.1327 31452TIP3 OH250929 8.811 6.297 4.756 -0.2295 0.3653 -0.4706 31452TIP3 H150930 8.894 6.344 4.749 -0.5256 0.6691 -2.8211 31452TIP3 H250931 8.836 6.207 4.779 0.6038 0.7983 0.4065 31453TIP3 OH250932 8.772 10.365 0.993 0.0414 0.0163 0.2335 31453TIP3 H150933 8.736 10.354 1.081 0.0891 -0.0339 0.2463 31453TIP3 H250934 8.853 10.314 0.993 -1.2663 -2.2081 -0.6360 31454TIP3 OH250935 2.482 4.263 10.815 0.0397 0.4136 0.0939 31454TIP3 H150936 2.522 4.255 10.729 -0.5609 -0.8494 -0.0845 31454TIP3 H250937 2.552 4.239 10.876 -0.2101 -1.1445 -0.1830 31455TIP3 OH250938 9.311 8.875 1.292 -0.3769 -0.2508 -0.1267 31455TIP3 H150939 9.330 8.797 1.344 -0.2179 1.2711 2.2391 31455TIP3 H250940 9.216 8.882 1.294 -0.3983 -0.4529 -0.4529 31456TIP3 OH250941 0.672 0.565 0.801 -0.0124 0.5848 0.4822 31456TIP3 H150942 0.697 0.632 0.864 0.4250 -0.3612 1.3364 31456TIP3 H250943 0.608 0.609 0.744 2.3991 2.6491 -0.8558 31457TIP3 OH250944 2.203 8.978 3.517 0.4354 -0.3317 -0.0097 31457TIP3 H150945 2.185 8.931 3.598 -1.9534 -0.5301 -0.5538 31457TIP3 H250946 2.205 8.910 3.450 -1.7568 0.1175 -0.6239 31458TIP3 OH250947 2.919 11.460 10.534 0.0821 -0.0320 0.3373 31458TIP3 H150948 3.010 11.455 10.563 0.3567 0.0260 -0.4829 31458TIP3 H250949 2.920 11.521 10.460 -0.4189 -0.9231 -0.4302 31459TIP3 OH250950 1.714 2.503 11.382 0.4959 -0.2346 0.4312 31459TIP3 H150951 1.693 2.539 11.468 0.0285 2.1595 -0.6040 31459TIP3 H250952 1.643 2.441 11.364 -0.5407 0.7617 0.9372 31460TIP3 OH250953 5.884 8.226 0.581 0.2464 0.2451 -0.2039 31460TIP3 H150954 5.796 8.250 0.610 0.0729 -1.1875 0.5033 31460TIP3 H250955 5.890 8.261 0.492 -0.3860 1.8952 0.3628 31461TIP3 OH250956 4.610 5.821 10.277 -0.7351 0.0842 0.2742 31461TIP3 H150957 4.585 5.730 10.264 0.9787 -0.6917 1.9378 31461TIP3 H250958 4.528 5.866 10.298 -1.3717 -1.4479 1.2385 31462TIP3 OH250959 4.656 9.694 3.199 -0.0587 -0.0785 -0.3012 31462TIP3 H150960 4.577 9.737 3.233 -0.7224 -1.3249 -0.2311 31462TIP3 H250961 4.703 9.665 3.277 0.3130 0.3537 -0.3561 31463TIP3 OH250962 0.070 10.465 9.544 -0.1891 0.3914 0.8045 31463TIP3 H150963 0.059 10.377 9.508 -2.5068 0.6972 0.6118 31463TIP3 H250964 0.109 10.515 9.472 -1.0002 0.0359 0.0938 31464TIP3 OH250965 6.714 2.709 11.033 0.9537 -0.3402 0.0494 31464TIP3 H150966 6.630 2.680 11.069 -0.1803 1.0031 -1.3737 31464TIP3 H250967 6.714 2.804 11.045 1.3960 -0.0861 -1.6608 31465TIP3 OH250968 8.379 1.087 0.686 0.3711 0.5618 0.2449 31465TIP3 H150969 8.462 1.120 0.720 0.7708 -0.9588 0.8709 31465TIP3 H250970 8.316 1.102 0.756 -0.1395 2.5104 -0.5582 31466TIP3 OH250971 7.014 5.752 12.664 -0.3692 0.2878 0.0889 31466TIP3 H150972 7.061 5.802 12.597 -2.5644 1.7109 -0.4708 31466TIP3 H250973 6.924 5.748 12.633 -1.2503 0.1003 2.4522 31467TIP3 OH250974 7.083 4.715 8.082 0.4694 0.0337 0.3094 31467TIP3 H150975 7.149 4.707 8.013 0.6894 -0.5307 0.5800 31467TIP3 H250976 7.131 4.748 8.158 0.5177 -0.6900 0.6035 31468TIP3 OH250977 11.888 7.792 9.472 0.1694 -0.4871 -0.3005 31468TIP3 H150978 11.821 7.778 9.405 0.0048 0.9909 -0.4730 31468TIP3 H250979 11.853 7.861 9.527 0.6966 -1.0718 0.8055 31469TIP3 OH250980 4.746 4.001 11.161 -0.2429 0.1439 0.0924 31469TIP3 H150981 4.759 3.916 11.204 -0.2890 -0.1475 -0.4609 31469TIP3 H250982 4.747 3.981 11.067 2.4689 1.1155 -0.1721 31470TIP3 OH250983 1.730 1.363 0.688 0.0867 -0.0518 -0.1375 31470TIP3 H150984 1.658 1.419 0.659 -0.1585 -0.2920 0.0046 31470TIP3 H250985 1.809 1.409 0.660 -0.1204 0.2508 -0.2259 31471TIP3 OH250986 2.271 3.664 8.981 0.0550 0.3847 -0.4273 31471TIP3 H150987 2.301 3.746 9.019 -0.6263 0.8647 -0.9000 31471TIP3 H250988 2.348 3.607 8.982 -0.0383 0.1766 2.1434 31472TIP3 OH250989 5.539 3.235 0.505 -0.3338 -0.3198 -0.0315 31472TIP3 H150990 5.450 3.267 0.517 0.3208 1.0915 1.2543 31472TIP3 H250991 5.563 3.264 0.417 -0.2134 1.7456 0.6234 31473TIP3 OH250992 1.007 4.830 0.863 0.5250 -0.1748 -0.2254 31473TIP3 H150993 1.067 4.836 0.789 1.1036 -2.5772 -0.0390 31473TIP3 H250994 0.920 4.840 0.824 0.8593 -0.7622 -1.1527 31474TIP3 OH250995 4.002 5.718 3.128 0.1302 0.4766 0.6414 31474TIP3 H150996 4.031 5.631 3.156 -0.3976 0.2505 0.5090 31474TIP3 H250997 3.948 5.750 3.200 0.6971 0.8872 0.8827 31475TIP3 OH250998 4.944 10.688 3.974 -0.0752 1.0157 0.2501 31475TIP3 H150999 4.943 10.627 3.900 -0.0306 -1.5100 2.1935 31475TIP3 H251000 4.881 10.755 3.950 -1.7909 -0.9597 -1.1270 31476TIP3 OH251001 4.919 9.214 4.386 -0.2228 0.0911 0.3914 31476TIP3 H151002 4.934 9.165 4.466 -0.7477 -0.0989 0.3773 31476TIP3 H251003 4.837 9.261 4.401 -0.1905 0.2556 0.0689 31477TIP3 OH251004 3.446 5.986 12.470 -0.0454 -0.1308 0.2070 31477TIP3 H151005 3.508 6.047 12.509 0.0884 -0.0300 -0.1551 31477TIP3 H251006 3.418 6.029 12.389 -2.5270 0.9945 1.5603 31478TIP3 OH251007 11.828 7.688 4.734 0.1173 -0.1040 -0.0108 31478TIP3 H151008 11.737 7.657 4.737 0.3555 -0.8336 -0.1877 31478TIP3 H251009 11.845 7.704 4.641 0.0964 0.2884 0.0474 31479TIP3 OH251010 7.656 8.822 9.356 -0.2164 0.4722 0.4389 31479TIP3 H151011 7.684 8.762 9.287 -2.2432 1.7316 -1.6173 31479TIP3 H251012 7.737 8.844 9.403 1.0578 -1.2913 -0.8109 31480TIP3 OH251013 3.399 3.607 8.051 -0.0499 0.0252 -0.3469 31480TIP3 H151014 3.365 3.580 7.966 -0.6795 0.0655 -0.1137 31480TIP3 H251015 3.439 3.527 8.087 -0.4425 -0.1837 -0.3665 31481TIP3 OH251016 8.920 8.792 0.358 0.0727 -0.3500 0.1547 31481TIP3 H151017 8.951 8.863 0.303 0.4145 0.2418 1.0797 31481TIP3 H251018 9.000 8.752 0.392 -0.1336 0.0100 1.0971 31482TIP3 OH251019 7.274 1.862 2.763 0.4263 -0.3099 -0.8978 31482TIP3 H151020 7.219 1.904 2.829 0.5448 -0.1040 -0.9278 31482TIP3 H251021 7.259 1.768 2.775 1.0404 -0.3097 -0.0544 31483TIP3 OH251022 3.707 5.059 10.602 -0.3422 0.2861 0.3276 31483TIP3 H151023 3.695 4.974 10.560 1.0389 0.8491 -1.3662 31483TIP3 H251024 3.683 5.123 10.535 0.4682 1.2290 0.8933 31484TIP3 OH251025 11.797 5.209 10.772 0.2842 -0.4144 0.2755 31484TIP3 H151026 11.763 5.262 10.699 -1.0989 -0.0041 1.1902 31484TIP3 H251027 11.872 5.260 10.804 -0.0168 0.1600 0.0943 31485TIP3 OH251028 7.057 4.087 11.474 -0.3189 0.4778 0.3629 31485TIP3 H151029 6.995 4.145 11.519 0.6982 0.3961 1.9495 31485TIP3 H251030 7.134 4.142 11.460 0.4331 -0.3122 1.3324 31486TIP3 OH251031 2.241 1.368 12.517 0.3128 -0.2370 -0.0857 31486TIP3 H151032 2.248 1.397 12.426 0.2293 -2.2960 -0.8014 31486TIP3 H251033 2.327 1.331 12.537 0.8331 1.5962 1.2260 31487TIP3 OH251034 9.116 8.380 3.509 0.3780 -0.0782 -0.2302 31487TIP3 H151035 9.157 8.466 3.518 -1.4026 0.7682 0.3161 31487TIP3 H251036 9.022 8.397 3.522 -0.2964 -1.7437 -2.3474 31488TIP3 OH251037 6.719 8.232 11.574 -0.2193 -0.0398 -0.2405 31488TIP3 H151038 6.771 8.228 11.654 -1.0915 -0.5607 0.3075 31488TIP3 H251039 6.639 8.278 11.599 -0.5653 -0.3384 -0.7732 31489TIP3 OH251040 10.780 4.860 1.253 0.1551 -0.4697 -0.3397 31489TIP3 H151041 10.684 4.868 1.259 -0.0331 -1.4352 -1.5769 31489TIP3 H251042 10.812 4.889 1.338 -1.1862 0.7035 -0.1889 31490TIP3 OH251043 2.966 9.057 12.115 -0.0129 0.4290 -0.4413 31490TIP3 H151044 2.930 9.007 12.042 -0.4919 -0.1734 0.2022 31490TIP3 H251045 3.046 9.096 12.080 -0.0677 -0.1180 -1.1915 31491TIP3 OH251046 0.671 6.468 2.676 -0.1982 -0.1728 0.0890 31491TIP3 H151047 0.700 6.557 2.696 -2.5637 0.4535 1.0990 31491TIP3 H251048 0.684 6.420 2.758 -1.4608 0.0036 0.4176 31492TIP3 OH251049 1.218 5.522 10.339 0.1422 -0.0521 0.4120 31492TIP3 H151050 1.251 5.561 10.420 0.8204 -0.4467 0.3297 31492TIP3 H251051 1.289 5.532 10.276 0.4079 -1.5714 0.4401 31493TIP3 OH251052 8.312 6.672 10.413 0.5449 -0.0512 0.3617 31493TIP3 H151053 8.346 6.747 10.364 1.4869 0.2473 1.4289 31493TIP3 H251054 8.226 6.655 10.375 1.1740 0.2555 -1.2839 31494TIP3 OH251055 3.376 9.462 11.325 -0.3251 -0.0350 0.3027 31494TIP3 H151056 3.331 9.547 11.332 2.0737 1.4737 -0.9735 31494TIP3 H251057 3.461 9.478 11.366 0.4935 -1.5572 -0.7274 31495TIP3 OH251058 1.718 7.124 0.004 -0.1616 -0.3117 -0.4092 31495TIP3 H151059 1.652 7.059 -0.021 2.4008 -3.1545 -0.3148 31495TIP3 H251060 1.753 7.091 0.087 2.2775 0.3136 -1.1216 31496TIP3 OH251061 11.596 3.408 12.828 -0.1793 -0.2043 0.5000 31496TIP3 H151062 11.514 3.451 12.852 0.2700 0.5775 0.6831 31496TIP3 H251063 11.579 3.370 12.742 -0.0017 2.0837 -0.6169 31497TIP3 OH251064 4.376 3.235 1.502 -0.9925 -0.3725 -0.3474 31497TIP3 H151065 4.355 3.142 1.493 -0.6315 -0.4087 -0.8658 31497TIP3 H251066 4.399 3.264 1.413 1.0344 -0.3222 0.1386 31498TIP3 OH251067 4.480 4.536 0.005 -0.2498 -0.1186 0.5447 31498TIP3 H151068 4.457 4.443 0.013 -0.7226 0.0781 1.8142 31498TIP3 H251069 4.522 4.557 0.089 0.2609 0.7090 0.0912 31499TIP3 OH251070 10.510 9.278 9.773 -0.2039 -0.1398 0.0745 31499TIP3 H151071 10.549 9.208 9.720 2.1247 0.1433 1.2751 31499TIP3 H251072 10.522 9.248 9.864 -0.1528 1.3055 0.5686 31500TIP3 OH251073 2.425 11.631 9.128 0.2899 0.0091 -0.1316 31500TIP3 H151074 2.404 11.707 9.075 -0.9124 0.4471 0.9053 31500TIP3 H251075 2.437 11.560 9.065 -0.4271 0.6544 -1.0217 31501TIP3 OH251076 2.107 4.024 10.734 -0.0931 0.4155 -0.2831 31501TIP3 H151077 2.167 3.957 10.702 0.7291 1.0713 -0.1384 31501TIP3 H251078 2.129 4.034 10.827 -0.7724 0.3045 -0.1010 31502TIP3 OH251079 5.473 7.399 9.089 -0.4028 -1.1569 -0.8761 31502TIP3 H151080 5.434 7.429 9.007 -0.4905 -1.5262 -0.9701 31502TIP3 H251081 5.461 7.472 9.149 1.4286 -0.0678 -1.7440 31503TIP3 OH251082 2.343 6.613 2.908 1.1259 -0.1656 0.9193 31503TIP3 H151083 2.251 6.602 2.882 1.1816 3.2028 -1.3908 31503TIP3 H251084 2.390 6.544 2.861 0.0684 -0.0959 -0.3039 31504TIP3 OH251085 7.483 1.096 1.430 0.7458 0.9164 -0.5486 31504TIP3 H151086 7.513 1.186 1.436 -0.9721 1.4259 2.0374 31504TIP3 H251087 7.539 1.048 1.491 2.2754 -0.0669 -2.5827 31505TIP3 OH251088 9.666 10.858 12.827 0.4742 -0.3849 -0.0770 31505TIP3 H151089 9.598 10.881 12.889 1.7082 0.2644 1.0825 31505TIP3 H251090 9.716 10.939 12.814 0.0280 -0.3796 -2.2501 31506TIP3 OH251091 4.178 4.476 0.949 -0.1734 0.0335 -0.4865 31506TIP3 H151092 4.155 4.543 1.013 -0.9395 -0.3751 -0.3262 31506TIP3 H251093 4.268 4.497 0.924 -0.2860 0.9182 -0.1887 31507TIP3 OH251094 9.667 11.783 10.821 1.6054 0.0701 -0.0289 31507TIP3 H151095 9.619 11.774 10.739 3.1483 0.9949 -1.1103 31507TIP3 H251096 9.615 11.844 10.873 0.8445 -0.1540 -0.5069 31508TIP3 OH251097 2.867 9.402 9.702 -0.6539 0.1902 0.2327 31508TIP3 H151098 2.774 9.395 9.725 -1.0420 -0.2268 -1.3304 31508TIP3 H251099 2.901 9.313 9.714 -1.2963 -0.5017 -2.3497 31509TIP3 OH251100 9.508 10.111 2.672 -0.2157 -0.7466 0.0434 31509TIP3 H151101 9.486 10.125 2.580 1.4161 -2.4975 -0.6813 31509TIP3 H251102 9.498 10.017 2.685 0.4717 -0.6544 1.4144 31510TIP3 OH251103 0.944 8.935 2.351 0.4193 -0.3672 0.1384 31510TIP3 H151104 0.940 8.841 2.366 -2.4563 -0.3915 -0.3416 31510TIP3 H251105 0.887 8.973 2.419 0.2256 0.8788 -0.6843 31511TIP3 OH251106 10.026 7.720 12.087 -0.0171 -0.7364 0.1752 31511TIP3 H151107 9.935 7.689 12.093 0.0096 -1.3861 -1.9942 31511TIP3 H251108 10.074 7.662 12.146 -0.9131 -0.7604 0.9084 31512TIP3 OH251109 11.079 8.943 12.331 0.0402 -0.6001 -0.2139 31512TIP3 H151110 11.102 8.856 12.364 -2.4538 -2.1226 -2.0707 31512TIP3 H251111 11.095 8.939 12.237 -0.4528 0.8446 -0.3914 31513TIP3 OH251112 2.789 10.916 2.114 -0.1352 -0.0153 -0.1803 31513TIP3 H151113 2.712 10.901 2.169 1.1567 -2.1484 1.2029 31513TIP3 H251114 2.759 10.900 2.025 -1.3514 -0.5355 0.3119 31514TIP3 OH251115 6.865 4.987 3.590 -0.2112 -0.0952 0.6401 31514TIP3 H151116 6.945 5.039 3.580 -0.2224 -0.0823 0.6182 31514TIP3 H251117 6.858 4.936 3.509 -0.3836 0.1234 0.5147 31515TIP3 OH251118 3.573 4.934 11.149 0.1436 0.0172 -0.0787 31515TIP3 H151119 3.607 4.950 11.060 -0.3483 -0.9530 -0.4556 31515TIP3 H251120 3.574 4.839 11.158 -1.4933 0.0025 0.2691 31516TIP3 OH251121 0.715 5.375 0.081 0.1909 -0.6030 0.4722 31516TIP3 H151122 0.767 5.303 0.044 -0.7779 -0.7431 -0.6613 31516TIP3 H251123 0.721 5.445 0.016 0.8003 0.2232 1.3890 31517TIP3 OH251124 11.184 0.406 9.958 0.3343 -0.0337 0.2146 31517TIP3 H151125 11.266 0.415 10.007 0.1767 -0.4219 0.5628 31517TIP3 H251126 11.139 0.333 10.002 0.0569 -0.1869 -0.3256 31518TIP3 OH251127 3.370 8.193 10.769 0.1000 -0.5120 0.0265 31518TIP3 H151128 3.321 8.246 10.832 2.7404 1.5667 0.5280 31518TIP3 H251129 3.423 8.134 10.822 -0.6505 -1.6513 -0.4514 31519TIP3 OH251130 8.534 0.542 10.920 0.4232 -0.3164 0.4934 31519TIP3 H151131 8.500 0.590 10.845 -0.7965 -2.2743 -0.2820 31519TIP3 H251132 8.554 0.610 10.985 -1.5640 1.2200 -0.3932 31520TIP3 OH251133 10.141 3.134 0.701 0.0355 -0.3088 0.3861 31520TIP3 H151134 10.216 3.074 0.692 -0.5700 -1.0687 0.2841 31520TIP3 H251135 10.126 3.140 0.795 0.0785 -0.3427 0.3954 31521TIP3 OH251136 8.494 4.989 12.591 0.6216 -0.4504 0.2319 31521TIP3 H151137 8.499 5.045 12.668 -0.4264 0.6890 -0.4881 31521TIP3 H251138 8.549 5.033 12.525 3.3329 -2.5247 0.8860 31522TIP3 OH251139 1.981 10.387 0.589 0.3741 -0.7837 0.3238 31522TIP3 H151140 2.064 10.399 0.543 0.7670 -1.8130 0.7312 31522TIP3 H251141 1.988 10.444 0.665 -0.8360 1.9926 -1.4980 31523TIP3 OH251142 8.986 2.450 2.923 0.9160 -0.3942 -0.2742 31523TIP3 H151143 8.975 2.531 2.972 2.5579 -0.1653 -0.2426 31523TIP3 H251144 8.907 2.445 2.868 -0.4050 -0.0895 1.5220 31524TIP3 OH251145 9.774 6.197 3.947 -0.2190 0.1653 0.0654 31524TIP3 H151146 9.752 6.290 3.943 0.1247 0.2844 0.7443 31524TIP3 H251147 9.839 6.185 3.878 1.1397 0.8539 1.1494 31525TIP3 OH251148 4.703 7.709 10.432 0.0214 0.1058 0.2348 31525TIP3 H151149 4.788 7.732 10.394 -0.9147 1.7399 -1.0189 31525TIP3 H251150 4.647 7.694 10.356 -0.8685 -0.8112 1.0464 31526TIP3 OH251151 8.673 11.702 9.921 0.0616 -0.4416 -0.2500 31526TIP3 H151152 8.702 11.791 9.903 -0.2888 -0.2110 0.3029 31526TIP3 H251153 8.597 11.712 9.979 2.2375 -1.1762 2.9985 31527TIP3 OH251154 7.532 11.392 9.442 -0.3268 0.0788 0.1253 31527TIP3 H151155 7.613 11.427 9.479 -1.5958 1.0143 2.1649 31527TIP3 H251156 7.468 11.461 9.455 -1.5566 -0.7890 -1.1092 31528TIP3 OH251157 6.496 4.154 12.760 0.1105 0.0073 0.0945 31528TIP3 H151158 6.550 4.076 12.748 0.1190 0.0296 -0.0202 31528TIP3 H251159 6.505 4.176 12.852 -2.4413 -2.0208 0.9674 31529TIP3 OH251160 8.816 9.078 4.820 -0.4478 -0.8005 0.9905 31529TIP3 H151161 8.767 9.123 4.889 1.6685 -0.0658 2.1316 31529TIP3 H251162 8.851 9.149 4.766 -2.7595 -1.3885 -1.4491 31530TIP3 OH251163 3.308 2.854 4.723 -0.6450 -0.3350 0.0071 31530TIP3 H151164 3.314 2.921 4.791 -0.4135 0.8045 -1.0848 31530TIP3 H251165 3.396 2.816 4.718 -0.2231 0.6766 -0.6913 31531TIP3 OH251166 8.466 4.050 2.374 -0.4189 0.9548 0.1010 31531TIP3 H151167 8.438 4.072 2.285 0.4856 1.2489 -0.1271 31531TIP3 H251168 8.472 4.134 2.419 -0.2126 0.8733 0.2286 31532TIP3 OH251169 7.215 6.731 3.694 0.0296 -0.9467 -0.5859 31532TIP3 H151170 7.276 6.736 3.621 1.7078 -1.0006 0.7565 31532TIP3 H251171 7.215 6.638 3.719 -0.0064 -0.8182 -0.0923 31533TIP3 OH251172 4.365 7.271 10.438 -0.1610 0.0347 0.1202 31533TIP3 H151173 4.396 7.261 10.348 0.4134 -0.1743 0.3331 31533TIP3 H251174 4.376 7.365 10.456 0.4067 -0.0413 0.2044 31534TIP3 OH251175 1.966 3.875 0.791 0.4042 -0.2044 -0.1301 31534TIP3 H151176 1.967 3.794 0.842 0.6681 -1.3701 -1.8892 31534TIP3 H251177 1.874 3.894 0.777 0.3467 -0.6523 -0.3720 31535TIP3 OH251178 7.089 3.778 9.210 -0.6328 0.0185 0.6141 31535TIP3 H151179 7.116 3.771 9.119 -0.1300 1.6729 0.5990 31535TIP3 H251180 7.166 3.753 9.260 -0.9897 -1.1481 0.6112 31536TIP3 OH251181 3.719 8.563 4.449 0.2748 -0.5038 -0.1954 31536TIP3 H151182 3.679 8.505 4.384 0.0708 -0.3704 -0.1879 31536TIP3 H251183 3.645 8.596 4.501 0.2625 0.6451 -0.9054 31537TIP3 OH251184 6.796 7.043 9.685 0.4741 -0.1903 -0.1010 31537TIP3 H151185 6.761 6.975 9.627 0.1110 -1.1835 1.2317 31537TIP3 H251186 6.763 7.020 9.772 0.7714 1.4216 0.4662 31538TIP3 OH251187 1.039 10.880 12.643 -0.0245 -0.3027 0.1630 31538TIP3 H151188 1.078 10.954 12.689 0.9586 0.2846 -1.5277 31538TIP3 H251189 1.046 10.903 12.550 -0.6468 -2.0594 -0.3554 31539TIP3 OH251190 10.086 0.063 3.481 -0.1209 -0.2554 0.0373 31539TIP3 H151191 10.093 -0.031 3.498 -0.5671 -0.4950 -1.0642 31539TIP3 H251192 10.022 0.093 3.546 -3.1635 -1.4836 -2.1607 31540TIP3 OH251193 9.542 10.767 9.100 -0.2034 -0.1940 0.2064 31540TIP3 H151194 9.599 10.690 9.104 0.3987 0.2926 2.4903 31540TIP3 H251195 9.556 10.811 9.184 -0.8311 2.2102 -0.8809 31541TIP3 OH251196 7.689 1.897 3.341 -0.1023 -0.5779 0.0369 31541TIP3 H151197 7.623 1.828 3.348 -0.7061 0.1191 1.5232 31541TIP3 H251198 7.729 1.883 3.255 -1.5959 -1.5395 -0.5328 31542TIP3 OH251199 2.378 7.980 4.632 0.1244 0.3882 0.5632 31542TIP3 H151200 2.336 8.066 4.631 1.1655 0.9248 -1.0050 31542TIP3 H251201 2.409 7.967 4.543 -0.1784 -1.7330 0.7033 31543TIP3 OH251202 6.205 2.166 9.000 0.0036 0.0273 -0.2161 31543TIP3 H151203 6.287 2.139 9.041 0.3574 -0.6974 -1.3279 31543TIP3 H251204 6.197 2.109 8.923 -1.3842 0.3045 -0.3052 31544TIP3 OH251205 1.100 10.179 2.355 0.0261 0.1179 -0.2029 31544TIP3 H151206 1.164 10.153 2.422 -0.2884 1.8622 0.8638 31544TIP3 H251207 1.016 10.148 2.389 -0.1171 0.8945 0.1871 31545TIP3 OH251208 7.158 10.199 11.621 0.1789 0.0412 -0.4132 31545TIP3 H151209 7.189 10.275 11.571 -1.7188 0.3682 -1.1515 31545TIP3 H251210 7.100 10.236 11.687 -1.6139 -0.7904 -1.4494 31546TIP3 OH251211 7.546 4.673 10.234 0.4091 0.1053 0.2197 31546TIP3 H151212 7.554 4.767 10.218 0.0482 -0.0141 -0.7454 31546TIP3 H251213 7.568 4.662 10.326 0.7705 1.0948 0.2605 31547TIP3 OH251214 3.902 5.147 0.260 -0.1105 -0.4228 0.8772 31547TIP3 H151215 3.969 5.185 0.317 0.3589 -0.9319 0.6719 31547TIP3 H251216 3.952 5.108 0.188 -0.6973 0.2099 0.1151 31548TIP3 OH251217 6.518 11.579 12.932 -0.4897 -0.7130 -0.0168 31548TIP3 H151218 6.517 11.528 12.850 0.1615 -0.4997 -0.1580 31548TIP3 H251219 6.574 11.654 12.913 -0.7058 -0.4219 0.4880 31549TIP3 OH251220 8.854 6.536 8.492 -0.8859 -0.0110 -0.4294 31549TIP3 H151221 8.943 6.560 8.519 0.2572 -2.0107 -2.1434 31549TIP3 H251222 8.844 6.575 8.405 -2.9376 2.7906 0.8984 31550TIP3 OH251223 4.856 5.952 2.599 0.4169 0.1028 0.5885 31550TIP3 H151224 4.880 5.862 2.579 -0.1164 0.5276 -2.4945 31550TIP3 H251225 4.930 5.987 2.649 1.6455 -1.3961 -0.1216 31551TIP3 OH251226 8.628 9.129 3.182 0.0616 -1.0879 0.0347 31551TIP3 H151227 8.636 9.055 3.122 0.7999 -1.1442 0.1827 31551TIP3 H251228 8.711 9.128 3.231 0.2448 0.0826 -0.2382 31552TIP3 OH251229 3.648 2.563 2.981 -0.4091 0.9696 -0.3903 31552TIP3 H151230 3.629 2.474 2.952 -0.4658 1.4492 -1.9532 31552TIP3 H251231 3.649 2.558 3.076 -1.8270 -0.4070 -0.4151 31553TIP3 OH251232 3.748 8.635 2.315 -0.7092 0.2346 0.3327 31553TIP3 H151233 3.662 8.653 2.279 0.2100 -0.0024 -2.1679 31553TIP3 H251234 3.739 8.652 2.409 -3.7579 -0.9302 0.3660 31554TIP3 OH251235 7.030 0.482 9.549 0.3150 0.4574 -0.2946 31554TIP3 H151236 7.117 0.506 9.517 -0.2331 2.4096 -0.4301 31554TIP3 H251237 7.039 0.482 9.644 0.2842 1.4460 -0.2846 31555TIP3 OH251238 8.521 4.211 10.052 0.3579 -0.1665 0.1695 31555TIP3 H151239 8.589 4.146 10.069 1.0200 -0.0121 -1.6092 31555TIP3 H251240 8.535 4.279 10.118 0.6317 -1.1038 1.0917 31556TIP3 OH251241 2.810 6.952 11.670 -0.1756 0.1342 0.0921 31556TIP3 H151242 2.782 6.976 11.758 2.2850 2.5356 0.3692 31556TIP3 H251243 2.871 6.880 11.683 -0.0692 0.2620 0.3037 31557TIP3 OH251244 2.887 9.389 9.167 -0.0121 0.1230 -0.3755 31557TIP3 H151245 2.840 9.306 9.175 -0.2720 0.2109 -0.9786 31557TIP3 H251246 2.864 9.437 9.247 0.9585 -0.7871 0.4896 31558TIP3 OH251247 9.741 7.130 11.796 0.8377 0.1675 0.2442 31558TIP3 H151248 9.747 7.203 11.858 0.1636 1.3267 -0.9922 31558TIP3 H251249 9.650 7.102 11.802 0.9067 -0.0697 0.1636 31559TIP3 OH251250 1.168 7.045 1.448 0.5553 0.0715 0.2162 31559TIP3 H151251 1.260 7.061 1.468 0.2742 -0.8871 2.5769 31559TIP3 H251252 1.119 7.095 1.513 -0.5156 -1.3893 0.5893 31560TIP3 OH251253 9.486 9.300 2.853 0.5576 -0.1475 -0.7471 31560TIP3 H151254 9.579 9.285 2.839 1.0253 1.7060 0.0022 31560TIP3 H251255 9.446 9.293 2.767 1.4115 -0.8273 -1.0934 31561TIP3 OH251256 10.283 8.508 10.076 -0.2505 0.0029 0.4641 31561TIP3 H151257 10.226 8.463 10.138 0.7096 -1.6363 0.2326 31561TIP3 H251258 10.237 8.503 9.993 -0.7521 0.6601 0.6960 31562TIP3 OH251259 9.482 6.957 0.875 0.2319 0.2419 0.4938 31562TIP3 H151260 9.571 6.933 0.902 1.1895 1.7451 -1.1018 31562TIP3 H251261 9.494 7.038 0.825 -2.0278 0.3666 0.0838 31563TIP3 OH251262 9.258 7.592 1.547 0.5445 0.4476 0.0915 31563TIP3 H151263 9.179 7.547 1.575 -0.3241 1.3820 -0.8036 31563TIP3 H251264 9.327 7.525 1.553 -0.6550 -0.9466 -1.0430 31564TIP3 OH251265 3.589 10.687 0.381 -0.1035 0.0129 -0.1078 31564TIP3 H151266 3.667 10.702 0.327 2.2622 -0.6863 2.8427 31564TIP3 H251267 3.581 10.592 0.385 -0.7563 0.0742 0.1011 31565TIP3 OH251268 9.518 11.206 2.927 -0.8641 0.2079 -0.3479 31565TIP3 H151269 9.586 11.177 2.988 -0.1936 -1.7304 -1.9038 31565TIP3 H251270 9.436 11.196 2.975 -0.1790 1.9228 1.3205 31566TIP3 OH251271 10.188 0.043 11.295 0.6909 -0.2050 -0.3610 31566TIP3 H151272 10.222 0.066 11.209 1.2534 2.0050 0.3727 31566TIP3 H251273 10.251 -0.020 11.330 1.6685 0.5254 -0.7475 31567TIP3 OH251274 5.117 2.718 12.245 0.6402 -0.4274 -0.5263 31567TIP3 H151275 5.054 2.758 12.184 -0.3765 -1.8643 -0.4790 31567TIP3 H251276 5.095 2.625 12.244 1.4314 -0.6669 1.0960 31568TIP3 OH251277 0.412 0.939 10.743 0.0414 -0.2848 -0.2508 31568TIP3 H151278 0.490 0.930 10.798 -0.7893 0.9228 1.1874 31568TIP3 H251279 0.434 0.891 10.662 1.6107 -1.4023 0.7787 31569TIP3 OH251280 4.101 11.580 0.482 -0.1270 -0.3248 -0.1686 31569TIP3 H151281 4.059 11.606 0.401 -0.8678 -0.6661 0.0994 31569TIP3 H251282 4.036 11.596 0.550 1.0808 1.6614 0.6240 31570TIP3 OH251283 4.464 8.435 2.282 0.8728 0.5943 0.1332 31570TIP3 H151284 4.542 8.415 2.230 0.2066 -0.4518 -0.4816 31570TIP3 H251285 4.407 8.482 2.221 -0.2568 -1.3568 -0.3695 31571TIP3 OH251286 11.658 3.741 10.955 0.2150 0.4925 -0.3680 31571TIP3 H151287 11.675 3.780 10.869 1.1534 -1.6717 -1.2438 31571TIP3 H251288 11.698 3.801 11.017 1.6600 0.9232 -1.6474 31572TIP3 OH251289 8.586 10.275 12.742 0.0862 0.5395 0.0153 31572TIP3 H151290 8.600 10.181 12.736 1.6849 0.5155 2.5513 31572TIP3 H251291 8.608 10.308 12.655 -0.3917 -1.3859 -0.8880 31573TIP3 OH251292 2.589 11.767 0.494 -1.2020 -0.0767 -0.2269 31573TIP3 H151293 2.615 11.774 0.585 -0.1781 -2.2887 -0.2701 31573TIP3 H251294 2.642 11.832 0.448 0.9628 -1.3631 0.3257 31574TIP3 OH251295 8.504 9.383 3.633 0.4178 0.0304 0.1707 31574TIP3 H151296 8.569 9.444 3.598 -0.4890 -0.2389 -2.1280 31574TIP3 H251297 8.450 9.359 3.558 -1.6456 -0.6489 1.7594 31575TIP3 OH251298 8.965 10.804 11.137 0.1547 -0.0541 -0.3296 31575TIP3 H151299 8.928 10.715 11.141 -1.6810 0.6401 -0.7047 31575TIP3 H251300 8.955 10.830 11.046 0.3486 0.6629 -0.1520 31576TIP3 OH251301 2.480 6.345 12.626 0.5455 0.2369 -0.2333 31576TIP3 H151302 2.479 6.379 12.536 -0.5156 0.1418 -0.2729 31576TIP3 H251303 2.424 6.405 12.675 0.8697 0.1093 0.3075 31577TIP3 OH251304 0.239 1.489 12.777 -0.3031 -0.1076 0.0445 31577TIP3 H151305 0.273 1.578 12.781 -1.2546 0.2494 0.3968 31577TIP3 H251306 0.304 1.441 12.725 -0.1225 0.9368 -0.7249 31578TIP3 OH251307 10.695 8.883 1.596 -0.0975 0.2419 -0.9889 31578TIP3 H151308 10.668 8.935 1.672 -4.3088 -2.6469 -0.1606 31578TIP3 H251309 10.788 8.866 1.610 0.2521 3.1541 1.2782 31579TIP3 OH251310 2.124 4.188 2.284 0.2539 0.1960 -0.7341 31579TIP3 H151311 2.043 4.227 2.251 -0.0243 0.1838 -0.0738 31579TIP3 H251312 2.161 4.254 2.343 -0.1919 -0.4989 0.3509 31580TIP3 OH251313 10.619 4.523 1.263 -0.1177 -0.3346 0.0931 31580TIP3 H151314 10.606 4.606 1.217 -1.4480 -0.3850 0.3196 31580TIP3 H251315 10.712 4.521 1.285 0.5173 -0.1882 -2.3070 31581TIP3 OH251316 9.950 2.279 11.548 -0.2445 0.0569 -0.3944 31581TIP3 H151317 9.974 2.188 11.570 0.5159 0.2403 -0.4347 31581TIP3 H251318 10.019 2.308 11.488 -1.2606 0.1923 -1.5419 31582TIP3 OH251319 0.345 10.015 7.748 0.6917 -0.3436 0.0837 31582TIP3 H151320 0.399 10.039 7.672 1.1862 -0.5489 0.3671 31582TIP3 H251321 0.406 9.975 7.809 0.5040 0.7822 1.0397 31583TIP3 OH251322 3.850 4.479 0.591 -0.2648 0.1054 -0.1251 31583TIP3 H151323 3.943 4.471 0.570 0.2194 2.7758 0.6552 31583TIP3 H251324 3.846 4.470 0.687 -0.6371 1.0127 -0.0437 31584TIP3 OH251325 3.986 0.166 8.883 0.0054 0.1748 0.1785 31584TIP3 H151326 3.927 0.110 8.933 -0.5697 0.7784 0.1906 31584TIP3 H251327 4.021 0.109 8.815 -0.3771 -0.2591 0.3365 31585TIP3 OH251328 7.399 11.565 11.618 -0.9112 0.2016 -0.2331 31585TIP3 H151329 7.304 11.566 11.623 -0.8754 -0.0900 0.7933 31585TIP3 H251330 7.419 11.527 11.533 -1.7228 -2.1036 0.5349 31586TIP3 OH251331 7.583 9.241 10.751 -0.6921 0.0271 0.0431 31586TIP3 H151332 7.641 9.171 10.721 -0.5379 -0.2737 0.9910 31586TIP3 H251333 7.605 9.252 10.844 -1.9496 0.0977 0.3559 31587TIP3 OH251334 10.360 4.641 12.383 0.3927 -0.7570 0.4836 31587TIP3 H151335 10.354 4.560 12.333 0.5043 -0.1721 -0.4857 31587TIP3 H251336 10.272 4.679 12.379 0.5059 -0.4996 0.3762 31588TIP3 OH251337 6.559 8.218 9.015 -0.2205 0.1396 0.4407 31588TIP3 H151338 6.475 8.242 8.976 -0.9760 0.7682 2.3099 31588TIP3 H251339 6.604 8.301 9.028 1.2286 -0.2695 -1.5514 31589TIP3 OH251340 0.345 11.309 0.068 0.2741 -1.1066 0.2779 31589TIP3 H151341 0.417 11.281 0.011 -0.0872 -0.8736 -0.3093 31589TIP3 H251342 0.270 11.256 0.040 -0.8024 1.3049 -1.8309 31590TIP3 OH251343 0.951 11.596 10.752 0.1681 0.3563 0.3817 31590TIP3 H151344 0.903 11.607 10.834 -1.4281 -1.3360 -0.2620 31590TIP3 H251345 1.019 11.532 10.773 -0.2737 -0.1170 0.3801 31591TIP3 OH251346 7.207 8.785 9.447 -0.1754 0.2324 -0.5052 31591TIP3 H151347 7.152 8.707 9.434 -1.3117 0.5194 2.0734 31591TIP3 H251348 7.155 8.857 9.411 -0.8392 0.2914 0.5416 31592TIP3 OH251349 9.686 6.010 0.509 -0.0623 0.3705 -0.5113 31592TIP3 H151350 9.650 6.097 0.490 2.5064 1.9105 0.9561 31592TIP3 H251351 9.631 5.976 0.579 -1.1826 0.7448 -1.1832 31593TIP3 OH251352 8.059 2.297 3.318 0.0711 -0.1717 0.3113 31593TIP3 H151353 8.140 2.316 3.366 0.0466 0.6636 0.0252 31593TIP3 H251354 8.048 2.202 3.328 2.4685 -0.7866 -1.7887 31594TIP3 OH251355 0.771 11.056 9.748 0.0216 0.1836 0.4283 31594TIP3 H151356 0.691 11.003 9.756 -1.0055 1.3423 -1.5252 31594TIP3 H251357 0.841 10.992 9.741 -0.7334 -0.8679 1.8131 31595TIP3 OH251358 5.179 8.961 11.756 -0.0229 -0.1156 -0.1163 31595TIP3 H151359 5.227 8.897 11.807 1.3214 1.6323 0.9478 31595TIP3 H251360 5.167 9.035 11.815 -1.8309 0.5114 -1.1716 31596TIP3 OH251361 10.287 2.641 11.171 0.3926 0.4937 -0.0055 31596TIP3 H151362 10.297 2.716 11.112 -0.6940 -0.4397 -1.4452 31596TIP3 H251363 10.287 2.565 11.113 -2.2513 -0.3662 0.9976 31597TIP3 OH251364 0.153 3.476 4.312 0.5505 -0.1481 -0.2926 31597TIP3 H151365 0.138 3.539 4.383 0.3601 -0.9945 0.4411 31597TIP3 H251366 0.097 3.402 4.334 -3.1087 1.2891 -3.7324 31598TIP3 OH251367 2.458 7.639 11.145 0.4283 -0.0548 -0.5465 31598TIP3 H151368 2.505 7.556 11.142 -0.1684 -0.4441 0.3457 31598TIP3 H251369 2.409 7.642 11.062 -0.7672 -1.3522 0.0719 31599TIP3 OH251370 1.430 3.847 12.674 -0.1028 -0.1368 -0.4040 31599TIP3 H151371 1.473 3.925 12.709 -0.1975 -0.5508 0.6596 31599TIP3 H251372 1.499 3.781 12.669 0.3000 0.3804 -2.6130 31600TIP3 OH251373 5.195 4.208 10.543 0.1839 -0.5294 -0.4146 31600TIP3 H151374 5.212 4.302 10.533 0.7558 -0.6200 -0.3728 31600TIP3 H251375 5.207 4.190 10.636 1.4907 -0.8844 -0.6181 31601TIP3 OH251376 5.959 5.715 2.883 0.5168 -0.2027 -0.1951 31601TIP3 H151377 5.988 5.624 2.895 0.1749 -0.1379 1.2504 31601TIP3 H251378 6.007 5.745 2.806 0.5599 -1.6432 -0.7666 31602TIP3 OH251379 6.410 4.067 0.566 -0.4854 -0.4193 0.0759 31602TIP3 H151380 6.333 4.115 0.535 -0.7646 -1.4155 -0.7962 31602TIP3 H251381 6.466 4.058 0.489 -0.0190 -0.7136 0.4408 31603TIP3 OH251382 9.267 7.329 3.177 -0.1303 -0.6696 -0.6018 31603TIP3 H151383 9.265 7.316 3.082 2.2360 -0.4042 -0.7541 31603TIP3 H251384 9.355 7.363 3.195 -0.3676 -1.0920 1.7359 31604TIP3 OH251385 11.076 8.211 12.488 -0.3004 0.2742 -0.1200 31604TIP3 H151386 11.140 8.149 12.522 0.4831 1.0460 -0.1353 31604TIP3 H251387 11.022 8.234 12.564 -3.5947 -3.7501 -0.9129 31605TIP3 OH251388 3.680 8.979 8.637 -0.0595 0.2676 -0.2632 31605TIP3 H151389 3.594 8.939 8.628 0.5536 -1.5807 1.3088 31605TIP3 H251390 3.742 8.909 8.616 1.0627 0.5226 1.8756 31606TIP3 OH251391 3.869 8.792 8.615 -0.7567 -0.4436 -0.1123 31606TIP3 H151392 3.856 8.725 8.683 0.2458 3.3267 4.2964 31606TIP3 H251393 3.961 8.783 8.591 0.1678 0.8145 2.5312 31607TIP3 OH251394 1.094 5.684 11.856 0.2639 0.8375 -0.1582 31607TIP3 H151395 1.010 5.655 11.891 -0.9383 2.7706 -1.2334 31607TIP3 H251396 1.084 5.779 11.845 2.9981 1.3354 0.7480 31608TIP3 OH251397 1.638 8.288 7.895 0.3761 -1.1468 -0.0652 31608TIP3 H151398 1.696 8.254 7.827 1.5084 -0.7002 0.6575 31608TIP3 H251399 1.696 8.327 7.960 -0.5876 -2.5811 1.7512 31609TIP3 OH251400 8.374 11.278 1.340 -0.3112 0.0714 -0.0147 31609TIP3 H151401 8.337 11.190 1.352 -1.8233 0.7701 0.5966 31609TIP3 H251402 8.299 11.335 1.328 0.7132 1.0771 -2.0854 31610TIP3 OH251403 8.839 8.526 2.178 0.1547 -0.0756 -0.7940 31610TIP3 H151404 8.795 8.573 2.249 1.8058 -0.9287 0.8931 31610TIP3 H251405 8.779 8.456 2.155 -1.3222 1.4332 -1.7469 31611TIP3 OH251406 8.252 0.789 9.914 0.2724 -0.3434 -0.5119 31611TIP3 H151407 8.266 0.767 9.822 -0.9477 -1.3568 -0.4777 31611TIP3 H251408 8.157 0.794 9.923 0.3913 0.2105 0.5956 31612TIP3 OH251409 8.250 2.846 0.335 0.2589 0.1330 -0.5870 31612TIP3 H151410 8.176 2.836 0.395 0.9372 -0.1383 0.2352 31612TIP3 H251411 8.226 2.795 0.258 -1.3490 1.8165 -1.2779 31613TIP3 OH251412 2.662 5.003 11.655 -0.0169 -0.5382 -0.4189 31613TIP3 H151413 2.723 4.941 11.615 1.9180 1.6469 -1.0281 31613TIP3 H251414 2.662 4.981 11.748 0.3328 -1.6793 -0.6757 31614TIP3 OH251415 3.739 10.270 2.271 -0.3450 0.3041 0.6468 31614TIP3 H151416 3.743 10.365 2.272 -1.6601 0.3752 1.7802 31614TIP3 H251417 3.671 10.248 2.333 -0.2293 -1.3849 0.2306 31615TIP3 OH251418 4.553 5.265 10.714 -0.0371 0.2279 -0.8232 31615TIP3 H151419 4.572 5.175 10.687 2.4024 0.8415 -1.3959 31615TIP3 H251420 4.638 5.301 10.739 -0.9074 2.4777 -0.8532 31616TIP3 OH251421 10.553 10.788 1.807 0.5685 0.3119 0.7071 31616TIP3 H151422 10.524 10.736 1.732 0.9522 -0.2391 0.9403 31616TIP3 H251423 10.541 10.730 1.882 1.5645 0.3337 0.8978 31617TIP3 OH251424 4.713 1.619 3.985 -1.1073 -0.2737 0.4189 31617TIP3 H151425 4.679 1.709 3.988 0.4813 0.4339 -0.7612 31617TIP3 H251426 4.779 1.616 4.054 0.1285 0.0922 -0.6998 31618TIP3 OH251427 4.750 10.915 11.607 -0.1628 0.2965 -0.0417 31618TIP3 H151428 4.729 10.959 11.525 0.8949 1.4836 0.2952 31618TIP3 H251429 4.845 10.926 11.617 0.5716 -3.7599 -0.8923 31619TIP3 OH251430 8.758 2.085 12.233 0.1321 -0.0784 0.0408 31619TIP3 H151431 8.819 2.153 12.262 0.0127 -0.8222 2.2449 31619TIP3 H251432 8.803 2.043 12.159 0.9347 1.3134 -0.2919 31620TIP3 OH251433 9.279 1.424 3.015 1.0698 -0.2207 0.2571 31620TIP3 H151434 9.323 1.354 2.966 -1.3475 -0.1339 -2.2975 31620TIP3 H251435 9.313 1.505 2.977 -0.2682 -0.1445 -0.8553 31621TIP3 OH251436 7.423 4.616 4.858 0.0595 -0.1852 -0.3482 31621TIP3 H151437 7.496 4.660 4.903 -0.0176 -1.0753 0.6840 31621TIP3 H251438 7.355 4.683 4.853 -0.0803 -0.1618 1.2663 31622TIP3 OH251439 3.058 7.602 1.603 -0.0283 -0.5328 -0.7535 31622TIP3 H151440 3.031 7.512 1.622 1.1707 -0.6738 0.4134 31622TIP3 H251441 2.988 7.656 1.640 -0.0912 -0.9575 -0.2340 31623TIP3 OH251442 2.126 4.052 3.893 -0.3050 0.0518 -0.0171 31623TIP3 H151443 2.072 4.017 3.964 0.5967 -2.3941 -0.4423 31623TIP3 H251444 2.167 4.130 3.930 -2.2402 0.6126 1.0795 31624TIP3 OH251445 10.635 1.978 10.438 0.4694 0.3390 0.5173 31624TIP3 H151446 10.583 2.051 10.406 -0.3205 -0.7630 -0.8650 31624TIP3 H251447 10.626 1.982 10.534 2.5523 3.4883 0.7223 31625TIP3 OH251448 5.506 4.470 12.050 0.6105 -0.0442 0.7404 31625TIP3 H151449 5.527 4.518 12.130 0.0050 0.0011 0.8819 31625TIP3 H251450 5.591 4.450 12.010 0.9377 -0.4977 1.6422 31626TIP3 OH251451 5.890 0.454 3.407 0.0655 -0.0308 -0.6332 31626TIP3 H151452 5.889 0.521 3.475 -2.1697 0.4258 -1.0294 31626TIP3 H251453 5.967 0.401 3.426 -0.4493 0.0895 2.2513 31627TIP3 OH251454 6.237 3.098 9.380 -0.0653 -0.3141 -0.5591 31627TIP3 H151455 6.211 3.167 9.318 -0.3968 0.3726 0.3213 31627TIP3 H251456 6.321 3.128 9.415 -0.8782 0.4103 0.8921 31628TIP3 OH251457 7.291 3.512 9.158 -0.0165 0.0348 0.8272 31628TIP3 H151458 7.312 3.550 9.072 -0.0568 -0.1613 0.7304 31628TIP3 H251459 7.375 3.504 9.202 0.0671 -0.3583 0.6007 31629TIP3 OH251460 7.952 8.047 4.071 -0.0657 0.4655 0.2375 31629TIP3 H151461 7.972 8.141 4.070 -0.2248 0.5009 0.3515 31629TIP3 H251462 7.958 8.022 4.163 0.9260 0.1546 0.1037 31630TIP3 OH251463 0.255 8.426 4.430 -0.1580 -0.4894 -0.3456 31630TIP3 H151464 0.347 8.418 4.454 -0.3567 -0.0847 0.5647 31630TIP3 H251465 0.253 8.402 4.337 0.9406 0.0226 -0.5159 31631TIP3 OH251466 4.202 10.349 2.556 0.0927 0.1700 0.1547 31631TIP3 H151467 4.189 10.273 2.499 -2.8176 0.7988 -0.1708 31631TIP3 H251468 4.119 10.396 2.552 0.8597 1.8957 2.5340 31632TIP3 OH251469 8.130 11.790 1.383 0.2873 0.1668 -0.0447 31632TIP3 H151470 8.095 11.774 1.470 0.6934 -1.4782 -0.1573 31632TIP3 H251471 8.216 11.829 1.398 0.2226 0.1771 0.2846 31633TIP3 OH251472 5.867 -0.015 3.176 -0.4535 -0.2212 -0.2808 31633TIP3 H151473 5.952 0.027 3.192 1.2811 -3.3362 -0.4785 31633TIP3 H251474 5.807 0.029 3.236 1.9748 0.2002 2.0596 31634TIP3 OH251475 10.218 4.988 4.159 0.1425 0.6971 0.5841 31634TIP3 H151476 10.126 4.978 4.187 0.0747 1.8375 0.7953 31634TIP3 H251477 10.212 5.023 4.070 0.3466 -3.4238 -1.3182 31635TIP3 OH251478 1.989 3.517 11.751 0.4750 0.2864 -0.5197 31635TIP3 H151479 1.953 3.437 11.712 -0.5318 0.3370 0.2805 31635TIP3 H251480 1.975 3.506 11.845 -0.3407 1.7221 -0.4450 31636TIP3 OH251481 5.931 2.925 9.009 -0.4474 0.1180 0.6056 31636TIP3 H151482 5.908 2.894 8.922 0.0208 0.7466 0.2497 31636TIP3 H251483 5.993 2.996 8.994 -0.2868 0.1738 1.4549 31637TIP3 OH251484 4.404 7.748 12.451 0.7569 0.1996 -0.1318 31637TIP3 H151485 4.413 7.677 12.387 -0.2340 0.8101 -0.9805 31637TIP3 H251486 4.399 7.703 12.536 -1.2577 -0.8708 -0.7529 31638TIP3 OH251487 9.081 9.843 1.537 0.2136 -0.0655 0.2411 31638TIP3 H151488 9.131 9.848 1.619 0.3754 0.7325 0.1037 31638TIP3 H251489 9.002 9.795 1.560 -0.2682 1.1065 1.1542 31639TIP3 OH251490 2.770 4.346 0.206 0.4138 0.9705 -0.2255 31639TIP3 H151491 2.718 4.370 0.129 0.2027 -0.3200 -0.5019 31639TIP3 H251492 2.736 4.403 0.275 -0.1728 1.3635 -0.8158 31640TIP3 OH251493 9.214 9.541 4.026 0.0481 -0.5563 0.3606 31640TIP3 H151494 9.237 9.579 4.111 -0.2262 2.3629 -0.7742 31640TIP3 H251495 9.271 9.465 4.019 1.2219 0.0329 2.4743 31641TIP3 OH251496 2.180 9.775 11.773 0.0342 -0.0696 0.0325 31641TIP3 H151497 2.244 9.791 11.704 -0.9162 -0.5354 -0.9725 31641TIP3 H251498 2.154 9.684 11.762 -0.8164 0.1128 0.4155 31642TIP3 OH251499 8.342 4.589 12.178 0.5511 0.0620 0.2284 31642TIP3 H151500 8.357 4.603 12.084 3.9806 0.6709 0.7287 31642TIP3 H251501 8.411 4.638 12.221 0.0194 -1.4334 3.0452 31643TIP3 OH251502 7.101 9.474 3.408 0.0195 0.0097 0.4452 31643TIP3 H151503 7.058 9.406 3.357 -0.4817 -0.3970 1.3869 31643TIP3 H251504 7.127 9.540 3.344 0.9496 -1.2857 -0.5524 31644TIP3 OH251505 6.068 1.304 9.369 -0.0337 0.4363 0.0236 31644TIP3 H151506 6.015 1.298 9.290 -0.8186 1.0520 0.4761 31644TIP3 H251507 6.054 1.394 9.400 -0.0643 0.0899 1.0696 31645TIP3 OH251508 8.046 1.783 1.861 0.1367 0.3030 1.0730 31645TIP3 H151509 8.097 1.821 1.932 1.1409 1.8924 -0.4450 31645TIP3 H251510 7.970 1.840 1.853 2.1792 2.9088 -1.9304 31646TIP3 OH251511 0.555 11.569 8.513 -0.8854 -0.0272 -0.3884 31646TIP3 H151512 0.471 11.578 8.467 -0.9935 0.8303 -0.0412 31646TIP3 H251513 0.568 11.654 8.554 -0.9300 -0.8742 1.4434 31647TIP3 OH251514 7.076 5.800 1.781 0.4633 -0.6429 0.1220 31647TIP3 H151515 7.100 5.827 1.692 2.2002 -2.3102 0.0134 31647TIP3 H251516 7.105 5.872 1.836 0.5445 -0.1433 -0.5568 31648TIP3 OH251517 1.697 10.051 0.250 -0.1880 0.5505 0.1152 31648TIP3 H151518 1.684 10.144 0.272 0.3732 0.4316 0.9802 31648TIP3 H251519 1.789 10.035 0.268 -0.3572 -0.2599 0.2694 31649TIP3 OH251520 1.600 4.602 2.845 -0.1507 -0.9266 1.0809 31649TIP3 H151521 1.551 4.579 2.767 -0.4561 -0.8602 1.2541 31649TIP3 H251522 1.667 4.664 2.814 -0.9111 -0.1095 1.0415 31650TIP3 OH251523 9.710 7.486 2.480 0.5712 0.3223 -0.1338 31650TIP3 H151524 9.646 7.423 2.447 0.3533 1.4434 -1.9571 31650TIP3 H251525 9.739 7.449 2.563 -0.7831 -1.3293 -0.3461 31651TIP3 OH251526 7.775 7.694 4.097 0.2160 0.1114 -0.2272 31651TIP3 H151527 7.823 7.767 4.059 0.7756 -1.2995 -2.3881 31651TIP3 H251528 7.836 7.620 4.094 -0.3715 -0.5210 1.7988 31652TIP3 OH251529 5.709 6.065 3.988 0.0337 0.1007 0.0352 31652TIP3 H151530 5.623 6.024 3.986 0.4324 -0.7191 -0.9779 31652TIP3 H251531 5.693 6.150 4.029 -1.1274 -0.3124 0.4922 31653TIP3 OH251532 0.346 4.165 3.556 -0.0625 -0.0924 0.0412 31653TIP3 H151533 0.320 4.207 3.638 0.4526 -1.8110 1.1389 31653TIP3 H251534 0.268 4.117 3.528 -0.6574 1.5178 -1.2216 31654TIP3 OH251535 0.469 7.400 2.888 -0.0383 -0.0275 -0.8225 31654TIP3 H151536 0.424 7.473 2.932 -0.4974 -1.7863 1.8091 31654TIP3 H251537 0.398 7.349 2.848 -0.0206 -0.6410 -0.0835 31655TIP3 OH251538 0.512 5.760 12.571 -0.2127 0.5041 -0.4405 31655TIP3 H151539 0.593 5.811 12.572 0.6382 -0.7388 2.4113 31655TIP3 H251540 0.538 5.674 12.539 -0.0839 -0.2915 1.7088 31656TIP3 OH251541 8.745 11.096 11.291 0.6904 -0.8798 0.1513 31656TIP3 H151542 8.811 11.100 11.222 0.3740 -0.5765 -0.1354 31656TIP3 H251543 8.786 11.044 11.360 -0.2341 -4.2873 -1.6399 31657TIP3 OH251544 10.039 4.422 1.491 -0.4150 -0.0236 -0.2811 31657TIP3 H151545 10.013 4.358 1.425 -0.2365 -1.9610 1.4249 31657TIP3 H251546 9.972 4.490 1.487 0.9547 1.3665 -4.1911 31658TIP3 OH251547 4.717 3.734 3.563 -0.3057 -0.1163 -0.2134 31658TIP3 H151548 4.768 3.667 3.607 -1.2592 0.5210 1.9868 31658TIP3 H251549 4.756 3.817 3.590 -1.3513 0.3127 0.0413 31659TIP3 OH251550 2.828 0.733 9.242 0.4611 -0.6063 0.4805 31659TIP3 H151551 2.856 0.806 9.187 -1.3487 -0.6496 -0.5924 31659TIP3 H251552 2.786 0.775 9.317 -0.8004 -0.4843 -0.2554 31660TIP3 OH251553 4.818 0.477 12.815 -0.4311 0.4015 0.1974 31660TIP3 H151554 4.770 0.499 12.895 1.2051 0.6956 1.1327 31660TIP3 H251555 4.796 0.548 12.755 -1.4564 0.3259 0.4479 31661TIP3 OH251556 3.014 6.488 3.946 0.0165 0.2826 0.1929 31661TIP3 H151557 3.031 6.401 3.982 1.5533 1.1016 1.6043 31661TIP3 H251558 3.005 6.544 4.023 0.6948 1.6403 -0.6819 31662TIP3 OH251559 6.893 3.026 11.314 -0.4106 -0.2222 -0.1916 31662TIP3 H151560 6.872 3.044 11.406 -0.2720 0.7968 -0.3516 31662TIP3 H251561 6.810 3.000 11.275 -0.6162 0.0426 0.0624 31663TIP3 OH251562 7.029 8.295 8.318 0.7068 -0.3331 0.7970 31663TIP3 H151563 7.079 8.369 8.353 1.0551 0.8338 -1.8516 31663TIP3 H251564 7.086 8.258 8.250 0.0589 -2.3446 1.2972 31664TIP3 OH251565 6.774 10.754 10.178 0.1431 -0.1013 0.0515 31664TIP3 H151566 6.775 10.721 10.268 -1.9016 0.8210 0.4589 31664TIP3 H251567 6.688 10.729 10.144 0.9002 -0.5041 -1.7080 31665TIP3 OH251568 1.561 9.205 11.133 0.0989 0.1219 0.4473 31665TIP3 H151569 1.640 9.151 11.121 -0.3566 -1.0151 2.0882 31665TIP3 H251570 1.501 9.176 11.065 -0.1972 -1.6391 1.3936 31666TIP3 OH251571 8.520 6.004 9.399 0.2586 -0.0861 -0.2995 31666TIP3 H151572 8.460 6.079 9.405 0.0045 -0.2617 -0.5780 31666TIP3 H251573 8.512 5.975 9.308 0.5461 -0.2944 -0.2576 31667TIP3 OH251574 9.176 3.848 10.969 -0.2486 0.1948 -0.2013 31667TIP3 H151575 9.224 3.930 10.963 0.2736 -0.1030 -0.1518 31667TIP3 H251576 9.106 3.866 11.031 0.8720 0.1285 1.1225 31668TIP3 OH251577 2.773 9.738 10.089 0.4358 -0.4394 -0.1611 31668TIP3 H151578 2.685 9.705 10.107 1.5583 -1.6454 4.2665 31668TIP3 H251579 2.806 9.681 10.019 -1.5182 -1.3383 -0.4229 31669TIP3 OH251580 9.274 6.105 9.584 -0.2973 0.4359 0.1094 31669TIP3 H151581 9.362 6.132 9.557 -0.2237 0.0750 -0.0184 31669TIP3 H251582 9.264 6.017 9.547 0.4428 -0.8221 2.6185 31670TIP3 OH251583 8.879 11.404 4.638 0.2220 -0.0935 0.7204 31670TIP3 H151584 8.842 11.330 4.686 -1.3116 -0.7425 -1.2950 31670TIP3 H251585 8.812 11.473 4.646 -0.6036 -0.5933 -1.2970 31671TIP3 OH251586 8.007 8.670 11.504 -0.0007 0.1966 -0.6799 31671TIP3 H151587 7.942 8.740 11.512 0.8723 0.8888 0.9288 31671TIP3 H251588 8.030 8.650 11.595 3.8797 1.7748 -1.1210 31672TIP3 OH251589 4.362 7.015 2.950 0.0271 0.8262 0.1112 31672TIP3 H151590 4.429 7.074 2.916 -0.5514 2.5081 1.7084 31672TIP3 H251591 4.311 6.990 2.874 -0.0071 2.8230 -0.5811 31673TIP3 OH251592 6.164 1.504 1.846 0.2795 -0.1375 0.0817 31673TIP3 H151593 6.121 1.571 1.793 1.8644 -1.0510 -2.5451 31673TIP3 H251594 6.131 1.421 1.812 -0.2009 -0.7544 1.9712 31674TIP3 OH251595 5.581 3.005 12.311 -0.1883 0.2997 0.0359 31674TIP3 H151596 5.653 3.057 12.348 -0.9674 -0.7127 3.3383 31674TIP3 H251597 5.511 3.069 12.297 1.1630 1.2945 -3.2041 31675TIP3 OH251598 0.986 -0.000 1.847 -0.3748 -0.2822 0.1653 31675TIP3 H151599 1.000 0.095 1.844 1.3867 -0.5132 -0.3311 31675TIP3 H251600 0.903 -0.011 1.893 0.3328 1.4489 2.0198 31676TIP3 OH251601 2.849 6.970 2.045 -0.4909 0.1130 0.3716 31676TIP3 H151602 2.770 6.984 1.992 -0.7004 -0.1367 0.6083 31676TIP3 H251603 2.815 6.954 2.133 -0.2935 -1.9480 0.1114 31677TIP3 OH251604 8.133 4.046 2.958 0.2328 0.4619 -0.6424 31677TIP3 H151605 8.159 3.976 3.017 -0.7851 -0.1384 -0.8789 31677TIP3 H251606 8.171 4.023 2.874 -0.0896 0.1903 -0.7164 31678TIP3 OH251607 0.674 9.562 10.639 0.0558 -0.2002 -0.3457 31678TIP3 H151608 0.603 9.497 10.641 -0.6601 0.5843 0.1891 31678TIP3 H251609 0.647 9.624 10.572 0.3342 0.0073 -0.2657 31679TIP3 OH251610 7.921 9.123 2.852 0.0401 -0.3904 0.0070 31679TIP3 H151611 7.907 9.110 2.759 -2.3256 -0.2782 0.2906 31679TIP3 H251612 7.882 9.046 2.894 0.0248 0.1142 0.9607 31680TIP3 OH251613 5.256 2.939 4.758 -0.0556 0.6463 0.0649 31680TIP3 H151614 5.325 2.899 4.705 0.3152 -0.3020 1.2143 31680TIP3 H251615 5.242 3.025 4.719 -0.4157 -0.3237 -2.1017 31681TIP3 OH251616 7.255 0.845 2.014 0.1701 -0.5567 -0.2812 31681TIP3 H151617 7.170 0.802 2.003 0.1107 -0.6600 0.5223 31681TIP3 H251618 7.233 0.935 2.040 0.2904 -0.9547 1.2930 31682TIP3 OH251619 11.648 8.994 8.400 -0.1655 0.4618 -0.0175 31682TIP3 H151620 11.597 9.036 8.330 -2.1606 -0.6887 0.6431 31682TIP3 H251621 11.582 8.966 8.464 1.3123 -1.2140 0.8727 31683TIP3 OH251622 8.877 2.671 0.962 -0.2784 0.4475 -0.0856 31683TIP3 H151623 8.815 2.710 1.024 -1.9398 0.1798 -1.4775 31683TIP3 H251624 8.833 2.590 0.934 1.6470 -0.8188 0.3631 31684TIP3 OH251625 9.149 0.447 0.667 -0.0018 -0.5561 0.2153 31684TIP3 H151626 9.204 0.471 0.592 0.9836 -0.5928 0.9107 31684TIP3 H251627 9.076 0.398 0.628 -1.5838 2.5924 -1.1650 31685TIP3 OH251628 11.033 11.380 8.947 0.2682 -0.2233 -0.2125 31685TIP3 H151629 10.983 11.363 8.867 0.9454 0.8601 -0.8901 31685TIP3 H251630 10.966 11.394 9.014 -0.3489 0.4862 -0.9523 31686TIP3 OH251631 9.518 0.886 2.796 0.1929 0.1495 -0.3023 31686TIP3 H151632 9.428 0.911 2.818 -0.7153 -0.4679 -2.8998 31686TIP3 H251633 9.537 0.812 2.854 -1.5156 -0.5840 -0.6080 31687TIP3 OH251634 8.255 3.426 8.321 -0.2415 0.4022 0.2864 31687TIP3 H151635 8.206 3.349 8.291 0.5018 -0.7882 1.9861 31687TIP3 H251636 8.332 3.428 8.264 0.0697 -0.5220 0.6599 31688TIP3 OH251637 7.934 5.189 8.331 -0.9156 -0.2333 -0.2164 31688TIP3 H151638 7.936 5.283 8.310 -1.4825 -0.1276 0.1878 31688TIP3 H251639 7.841 5.166 8.327 -0.6988 -0.9832 -1.1825 31689TIP3 OH251640 0.815 2.644 1.292 0.1850 -0.3718 0.3549 31689TIP3 H151641 0.799 2.726 1.247 -1.2072 -1.1008 -0.5499 31689TIP3 H251642 0.902 2.654 1.330 0.8372 0.7924 -1.3256 31690TIP3 OH251643 1.901 1.909 9.937 -0.4466 -0.1836 0.1118 31690TIP3 H151644 1.960 1.871 10.003 1.3341 0.5516 -1.0026 31690TIP3 H251645 1.837 1.839 9.920 -0.3695 -0.7375 1.8852 31691TIP3 OH251646 4.271 3.630 11.412 -0.2317 0.2401 0.1880 31691TIP3 H151647 4.349 3.589 11.373 -0.8454 0.0692 -0.9071 31691TIP3 H251648 4.268 3.595 11.501 1.8588 1.5311 0.8446 31692TIP3 OH251649 9.763 7.062 1.542 0.0956 -0.5623 0.2107 31692TIP3 H151650 9.691 7.110 1.500 0.2554 -0.6616 -0.1844 31692TIP3 H251651 9.719 7.002 1.602 -0.0721 1.0232 1.7820 31693TIP3 OH251652 7.110 1.838 10.452 0.4017 -0.7718 -0.2937 31693TIP3 H151653 7.126 1.797 10.537 -0.6861 -0.5412 0.0425 31693TIP3 H251654 7.063 1.772 10.401 -2.0353 0.2301 0.5126 31694TIP3 OH251655 8.289 7.633 9.988 -0.2016 -0.0367 -0.3493 31694TIP3 H151656 8.374 7.592 9.969 -0.5741 -1.4205 0.7652 31694TIP3 H251657 8.306 7.692 10.061 0.1609 1.1584 -1.3767 31695TIP3 OH251658 1.322 4.700 2.538 0.4160 0.1553 0.2612 31695TIP3 H151659 1.386 4.674 2.471 -0.6048 1.9432 -1.5238 31695TIP3 H251660 1.238 4.668 2.505 -0.0738 0.8314 0.8252 31696TIP3 OH251661 9.295 2.171 2.069 -0.0454 0.3108 -0.3628 31696TIP3 H151662 9.369 2.171 2.008 -0.1098 -1.3055 -0.4820 31696TIP3 H251663 9.233 2.108 2.031 -2.6913 3.3722 -1.6541 31697TIP3 OH251664 2.956 6.464 8.461 0.1456 -0.2435 -0.5039 31697TIP3 H151665 2.952 6.373 8.432 1.8082 -0.7478 0.7044 31697TIP3 H251666 2.912 6.465 8.546 -0.3119 0.1948 -0.7398 31698TIP3 OH251667 4.726 10.006 3.800 -0.2134 -0.0344 0.1662 31698TIP3 H151668 4.693 10.053 3.877 0.1292 1.6394 -0.6737 31698TIP3 H251669 4.765 9.926 3.836 -1.7286 -0.2242 1.5441 31699TIP3 OH251670 4.917 6.446 2.733 0.3463 -0.1588 0.0521 31699TIP3 H151671 4.841 6.504 2.741 0.6663 0.1039 1.2547 31699TIP3 H251672 4.883 6.368 2.688 -1.0834 -0.8361 2.1903 31700TIP3 OH251673 1.926 5.467 12.890 0.3569 0.0588 -0.4286 31700TIP3 H151674 2.014 5.469 12.850 1.1756 2.9928 1.2412 31700TIP3 H251675 1.876 5.531 12.840 0.5237 1.5800 1.2552 31701TIP3 OH251676 7.385 7.723 4.492 0.7307 -0.4362 0.0172 31701TIP3 H151677 7.320 7.654 4.504 0.2901 -0.0363 -0.0366 31701TIP3 H251678 7.400 7.757 4.580 -0.3306 0.5399 -0.1550 31702TIP3 OH251679 10.020 8.035 10.766 -0.1334 0.0103 -0.2938 31702TIP3 H151680 10.046 7.973 10.698 1.1995 0.3211 -0.0828 31702TIP3 H251681 9.964 8.098 10.721 1.4736 0.7408 -1.3195 31703TIP3 OH251682 7.466 0.407 3.391 -0.3262 -0.1007 0.4721 31703TIP3 H151683 7.541 0.352 3.366 -1.0176 -0.7701 -0.1915 31703TIP3 H251684 7.389 0.358 3.361 -1.3068 -1.1640 4.2266 31704TIP3 OH251685 4.309 6.628 1.856 0.3096 -0.5098 0.6780 31704TIP3 H151686 4.323 6.673 1.772 -2.5912 -2.8465 -1.2804 31704TIP3 H251687 4.379 6.562 1.859 2.6086 1.7676 2.0222 31705TIP3 OH251688 1.726 1.248 11.541 0.0510 0.1238 -0.4217 31705TIP3 H151689 1.737 1.173 11.482 1.4333 0.7263 -0.9773 31705TIP3 H251690 1.632 1.249 11.561 -0.1643 -1.1239 -1.2290 31706TIP3 OH251691 7.257 10.901 11.700 -0.1712 0.2667 0.6046 31706TIP3 H151692 7.266 10.847 11.778 1.5630 0.2161 0.4077 31706TIP3 H251693 7.346 10.926 11.677 -0.8228 2.3122 0.0341 31707TIP3 OH251694 9.905 10.051 11.492 -0.5831 0.1389 0.5060 31707TIP3 H151695 9.980 10.096 11.531 -2.1642 0.8846 2.8866 31707TIP3 H251696 9.909 9.962 11.527 -0.5584 0.0515 0.2818 31708TIP3 OH251697 6.566 0.548 0.089 0.4862 0.4581 -0.3158 31708TIP3 H151698 6.473 0.558 0.069 0.3582 0.2506 0.1505 31708TIP3 H251699 6.568 0.490 0.165 0.9135 1.6025 0.5806 31709TIP3 OH251700 8.359 8.475 11.815 0.5274 0.0588 -0.1111 31709TIP3 H151701 8.345 8.553 11.762 2.5184 -0.0176 -0.8407 31709TIP3 H251702 8.419 8.504 11.884 -1.2567 -0.0829 1.5831 31710TIP3 OH251703 11.519 3.242 2.302 0.9892 0.3820 -0.1590 31710TIP3 H151704 11.523 3.261 2.395 -0.5769 2.8732 -0.5131 31710TIP3 H251705 11.602 3.274 2.267 1.5723 -0.5451 0.3595 31711TIP3 OH251706 6.163 11.149 4.571 0.2072 0.0016 0.1843 31711TIP3 H151707 6.229 11.218 4.584 0.3409 0.1358 -1.0950 31711TIP3 H251708 6.199 11.073 4.616 1.8406 -0.2772 -1.4565 31712TIP3 OH251709 11.573 10.952 2.846 -0.4140 0.3667 -0.4214 31712TIP3 H151710 11.652 10.962 2.899 -0.7993 0.8337 0.0817 31712TIP3 H251711 11.535 11.040 2.842 -1.9178 -0.1604 0.9706 31713TIP3 OH251712 7.614 0.623 12.367 0.4058 -0.0558 0.6121 31713TIP3 H151713 7.634 0.650 12.457 -1.7914 -0.6905 1.3350 31713TIP3 H251714 7.558 0.692 12.333 -0.3374 -0.7578 0.3907 31714TIP3 OH251715 0.106 5.413 3.470 0.1807 0.1993 -0.1132 31714TIP3 H151716 0.038 5.395 3.405 -0.7697 2.3605 0.1798 31714TIP3 H251717 0.127 5.506 3.458 3.1734 -0.3947 -0.2185 31715TIP3 OH251718 7.712 5.724 9.532 -0.2401 0.3519 0.6595 31715TIP3 H151719 7.801 5.734 9.498 -0.1156 -1.2125 0.4556 31715TIP3 H251720 7.655 5.745 9.458 -0.0070 -0.2291 0.3091 31716TIP3 OH251721 10.976 5.056 1.417 -0.2487 0.5123 -0.2304 31716TIP3 H151722 10.921 5.086 1.490 2.3555 -0.3434 2.2524 31716TIP3 H251723 11.023 5.135 1.389 1.4828 0.1806 1.6021 31717TIP3 OH251724 6.780 4.937 12.563 0.0452 -0.3793 0.1996 31717TIP3 H151725 6.811 4.863 12.615 -2.7178 -1.3816 0.5927 31717TIP3 H251726 6.849 5.004 12.572 0.7407 -1.3556 3.2364 31718TIP3 OH251727 8.936 0.794 12.256 0.0855 0.1793 0.8562 31718TIP3 H151728 8.967 0.829 12.173 0.6507 1.0365 1.4066 31718TIP3 H251729 9.007 0.739 12.288 0.3979 0.8430 1.3444 31719TIP3 OH251730 5.073 9.488 3.700 -0.3744 -0.2464 -0.0686 31719TIP3 H151731 4.996 9.506 3.647 0.0906 0.6939 -0.4418 31719TIP3 H251732 5.131 9.438 3.643 0.1958 0.9062 -0.5365 31720TIP3 OH251733 5.169 6.936 3.083 0.0357 0.1781 0.1353 31720TIP3 H151734 5.118 6.882 3.022 -1.6210 -2.4657 3.5494 31720TIP3 H251735 5.127 7.022 3.080 -1.2569 -0.4491 -0.9825 31721TIP3 OH251736 7.520 2.702 0.025 -0.2269 0.6497 -0.3130 31721TIP3 H151737 7.496 2.704 -0.068 -0.6108 2.7841 -0.2090 31721TIP3 H251738 7.555 2.789 0.043 -0.2325 0.3030 1.5747 31722TIP3 OH251739 4.481 0.075 4.307 0.0586 0.8966 0.7006 31722TIP3 H151740 4.485 0.101 4.399 0.5076 2.0830 0.3685 31722TIP3 H251741 4.449 0.153 4.261 -1.1555 -0.0033 -0.0343 31723TIP3 OH251742 1.392 6.932 2.064 0.4141 -0.1332 -0.2663 31723TIP3 H151743 1.443 6.988 2.122 -1.9037 0.8757 0.9587 31723TIP3 H251744 1.304 6.931 2.104 -0.9610 -0.4414 -3.0774 31724TIP3 OH251745 11.073 8.884 3.669 0.7938 -0.1322 -0.0497 31724TIP3 H151746 11.078 8.845 3.582 3.4080 0.1848 -0.1013 31724TIP3 H251747 11.155 8.861 3.711 0.3654 1.2686 1.6725 31725TIP3 OH251748 9.175 11.810 0.950 -0.4642 -0.1885 0.3601 31725TIP3 H151749 9.130 11.746 1.005 -0.2297 -0.8146 -0.1686 31725TIP3 H251750 9.263 11.774 0.939 -0.3709 0.1632 -0.0516 31726TIP3 OH251751 0.894 11.507 9.359 -0.2736 -0.1133 0.6227 31726TIP3 H151752 0.954 11.547 9.422 -0.9478 -0.2674 1.3711 31726TIP3 H251753 0.873 11.422 9.397 -0.2312 -0.4530 -0.0993 31727TIP3 OH251754 9.604 6.077 1.808 0.1931 0.1481 -0.0609 31727TIP3 H151755 9.546 6.005 1.783 -1.2704 0.8289 1.2429 31727TIP3 H251756 9.622 6.062 1.900 0.3997 1.1015 0.0604 31728TIP3 OH251757 1.405 1.761 8.918 -0.3077 0.2299 -0.1773 31728TIP3 H151758 1.457 1.684 8.895 -0.0891 0.0639 0.8438 31728TIP3 H251759 1.318 1.742 8.884 0.3952 0.7882 -2.4943 31729TIP3 OH251760 2.582 11.421 3.449 -0.1221 -0.2756 -0.0187 31729TIP3 H151761 2.609 11.329 3.452 0.2752 -0.2493 -1.5804 31729TIP3 H251762 2.492 11.418 3.415 -0.2109 -0.1031 0.2031 31730TIP3 OH251763 11.183 0.052 8.640 0.2492 -0.2550 -0.1718 31730TIP3 H151764 11.237 -0.019 8.607 0.9074 0.2101 -0.1400 31730TIP3 H251765 11.247 0.117 8.672 -0.3389 -0.2938 1.1574 31731TIP3 OH251766 11.083 8.612 0.418 0.0863 -0.1524 0.4968 31731TIP3 H151767 11.117 8.534 0.461 -0.6022 -0.1647 1.0414 31731TIP3 H251768 11.161 8.660 0.389 0.5045 -1.3446 -0.4193 31732TIP3 OH251769 8.015 0.186 11.921 -0.0962 0.0330 -0.1943 31732TIP3 H151770 7.943 0.132 11.953 1.3405 -0.9525 1.5718 31732TIP3 H251771 8.028 0.157 11.831 -1.6326 -0.0234 -0.4328 31733TIP3 OH251772 9.987 0.700 9.922 0.0229 0.4172 0.0340 31733TIP3 H151773 9.986 0.625 9.863 -2.8713 -1.0180 1.6636 31733TIP3 H251774 9.955 0.773 9.869 0.8050 0.0188 -1.0243 31734TIP3 OH251775 2.789 2.161 2.015 0.1543 0.5225 0.2176 31734TIP3 H151776 2.747 2.247 2.005 1.3830 0.9700 -1.6782 31734TIP3 H251777 2.764 2.113 1.935 0.3238 -0.5147 0.7690 31735TIP3 OH251778 2.222 6.181 10.082 0.8093 0.4563 -0.9010 31735TIP3 H151779 2.143 6.227 10.109 0.3594 0.2308 -1.8324 31735TIP3 H251780 2.196 6.090 10.074 1.6194 0.0565 0.5986 31736TIP3 OH251781 9.423 1.922 1.228 -0.6438 -0.6512 0.1741 31736TIP3 H151782 9.461 1.876 1.153 1.8054 -1.0820 1.5762 31736TIP3 H251783 9.345 1.966 1.192 2.1291 1.9115 -3.4618 31737TIP3 OH251784 11.542 1.671 7.767 0.2160 -0.2936 0.0543 31737TIP3 H151785 11.473 1.681 7.702 -0.3122 -1.0707 0.4872 31737TIP3 H251786 11.604 1.742 7.747 -0.0282 -0.4051 -1.1601 31738TIP3 OH251787 2.820 6.725 3.549 0.2738 0.1791 0.2803 31738TIP3 H151788 2.902 6.773 3.538 0.0133 0.2224 -1.7832 31738TIP3 H251789 2.847 6.633 3.558 0.6114 0.3614 1.2470 31739TIP3 OH251790 4.506 10.650 10.433 -0.1784 0.7246 0.2404 31739TIP3 H151791 4.531 10.741 10.448 -0.7441 0.7004 1.4779 31739TIP3 H251792 4.413 10.648 10.453 -0.0259 -0.2548 0.9211 31740TIP3 OH251793 4.383 10.524 1.129 0.1398 -0.3738 0.4335 31740TIP3 H151794 4.396 10.582 1.204 1.6321 -0.0966 -0.0181 31740TIP3 H251795 4.347 10.444 1.167 0.3863 -0.0527 1.3815 31741TIP3 OH251796 4.143 5.832 11.868 -0.0259 -0.1603 -0.7352 31741TIP3 H151797 4.075 5.781 11.824 -1.7048 1.4275 -0.0840 31741TIP3 H251798 4.177 5.890 11.800 0.4273 -0.6873 -0.9663 31742TIP3 OH251799 8.438 11.049 2.615 0.2417 -0.1472 -0.7958 31742TIP3 H151800 8.488 11.004 2.683 -0.4804 1.6149 1.0192 31742TIP3 H251801 8.360 11.081 2.661 0.8761 3.2490 -1.7963 31743TIP3 OH251802 1.888 7.364 11.130 0.7525 -0.2848 0.2589 31743TIP3 H151803 1.981 7.344 11.141 1.2534 2.3046 1.5300 31743TIP3 H251804 1.854 7.369 11.220 -0.8786 -2.0295 -0.1896 31744TIP3 OH251805 10.743 0.829 11.800 0.0750 0.6623 0.5473 31744TIP3 H151806 10.758 0.905 11.856 -0.5258 1.7806 -0.7805 31744TIP3 H251807 10.808 0.838 11.730 -0.6802 0.5282 -0.1830 31745TIP3 OH251808 10.241 6.511 0.747 -0.1016 0.2111 0.9034 31745TIP3 H151809 10.157 6.466 0.733 -0.6093 0.3828 3.0899 31745TIP3 H251810 10.307 6.443 0.734 -0.5916 -0.0988 -0.1267 31746TIP3 OH251811 0.646 2.904 0.540 -0.8882 0.2770 0.0659 31746TIP3 H151812 0.727 2.858 0.518 1.3547 3.0898 1.8290 31746TIP3 H251813 0.616 2.942 0.457 0.0988 -0.0404 -0.4475 31747TIP3 OH251814 8.394 10.117 9.524 -0.0239 -0.0042 -0.0835 31747TIP3 H151815 8.477 10.142 9.483 0.4218 -1.4078 -0.1064 31747TIP3 H251816 8.405 10.140 9.617 -0.4704 1.8186 -0.4504 31748TIP3 OH251817 10.173 5.102 10.742 0.1995 0.1407 0.0765 31748TIP3 H151818 10.191 5.194 10.758 -0.6841 0.0139 2.0989 31748TIP3 H251819 10.242 5.055 10.789 -0.0940 -0.2411 0.1309 31749TIP3 OH251820 8.632 10.868 3.467 -0.3034 -0.0031 0.2116 31749TIP3 H151821 8.652 10.854 3.559 -0.8402 -0.5929 0.2523 31749TIP3 H251822 8.579 10.792 3.443 2.1542 -1.3457 -1.3396 31750TIP3 OH251823 1.303 5.216 11.484 0.4025 0.2743 0.0898 31750TIP3 H151824 1.305 5.308 11.458 2.0984 0.1193 -0.4277 31750TIP3 H251825 1.299 5.168 11.401 -0.7389 -0.1275 0.3640 31751TIP3 OH251826 1.118 2.300 10.064 -0.4839 0.1754 -0.1468 31751TIP3 H151827 1.109 2.244 10.142 1.0189 -0.6049 -0.5096 31751TIP3 H251828 1.166 2.247 10.001 0.3337 1.6141 -0.7888 31752TIP3 OH251829 10.838 10.677 1.058 -0.1812 -0.6120 -0.8236 31752TIP3 H151830 10.805 10.733 0.988 -1.3934 -0.9506 -0.5470 31752TIP3 H251831 10.771 10.609 1.068 1.0315 -1.8525 -0.8337 31753TIP3 OH251832 11.043 8.165 0.601 0.3454 -0.4552 -0.1992 31753TIP3 H151833 11.109 8.137 0.537 0.5143 0.3295 -0.3771 31753TIP3 H251834 11.029 8.088 0.656 -0.4247 -1.4357 -1.6861 31754TIP3 OH251835 5.172 4.673 3.400 0.4718 0.1783 -0.2647 31754TIP3 H151836 5.163 4.577 3.404 -2.4906 0.3706 -0.2925 31754TIP3 H251837 5.225 4.695 3.476 3.0911 -1.5813 -1.4085 31755TIP3 OH251838 11.037 9.500 2.199 -0.5954 -0.7337 -0.5853 31755TIP3 H151839 11.031 9.430 2.134 0.4607 0.4286 -1.9761 31755TIP3 H251840 10.961 9.485 2.256 0.6013 -4.1448 0.3762 31756TIP3 OH251841 11.646 6.580 1.179 0.0771 -0.4535 0.0809 31756TIP3 H151842 11.639 6.547 1.090 -3.3496 -0.3907 0.2255 31756TIP3 H251843 11.623 6.505 1.234 -2.4141 0.6482 0.6417 31757TIP3 OH251844 4.656 7.281 9.311 0.5761 0.1095 -0.5227 31757TIP3 H151845 4.747 7.262 9.334 0.7302 0.6938 -0.6363 31757TIP3 H251846 4.635 7.361 9.359 0.1679 0.0680 -0.6245 31758TIP3 OH251847 11.079 7.261 2.532 0.0812 -0.5094 0.4423 31758TIP3 H151848 11.088 7.178 2.485 -1.4596 -0.9456 0.8456 31758TIP3 H251849 11.047 7.236 2.619 -0.3573 0.4874 0.5852 31759TIP3 OH251850 3.797 9.544 9.900 -0.5057 -0.5746 0.1343 31759TIP3 H151851 3.845 9.562 9.819 -0.6178 0.6072 0.3033 31759TIP3 H251852 3.785 9.630 9.940 -2.9316 -0.7811 0.0110 31760TIP3 OH251853 7.086 9.307 10.114 0.1171 -0.7084 0.5959 31760TIP3 H151854 7.146 9.336 10.045 0.1596 1.6145 1.4939 31760TIP3 H251855 7.096 9.212 10.118 1.1619 -0.7296 -1.6007 31761TIP3 OH251856 11.856 8.089 9.318 -0.1890 0.5096 0.0944 31761TIP3 H151857 11.830 8.155 9.382 -0.0671 -0.6786 1.4174 31761TIP3 H251858 11.948 8.071 9.339 0.7892 2.2131 -2.3472 31762TIP3 OH251859 0.948 1.429 3.901 0.0651 -0.0695 0.4015 31762TIP3 H151860 0.888 1.411 3.973 1.4131 0.9825 1.8675 31762TIP3 H251861 1.024 1.373 3.917 0.1969 -0.1669 -0.4786 31763TIP3 OH251862 2.205 1.558 11.481 0.5662 -0.1611 0.1151 31763TIP3 H151863 2.140 1.496 11.515 0.8325 0.3328 1.6166 31763TIP3 H251864 2.181 1.642 11.521 0.9676 0.4469 -0.8813 31764TIP3 OH251865 0.599 7.481 1.343 -0.6471 -0.0244 0.3596 31764TIP3 H151866 0.601 7.521 1.257 1.4776 -0.5803 0.0950 31764TIP3 H251867 0.598 7.554 1.405 -1.1459 0.3749 -0.1155 31765TIP3 OH251868 4.672 11.406 8.941 0.2667 -0.5428 -0.3253 31765TIP3 H151869 4.588 11.361 8.946 0.3325 -0.5610 2.5892 31765TIP3 H251870 4.735 11.342 8.976 1.5542 -0.5292 -2.4406 31766TIP3 OH251871 7.642 4.712 1.246 -0.1164 -0.0219 0.0850 31766TIP3 H151872 7.606 4.665 1.322 1.9505 0.1946 1.2630 31766TIP3 H251873 7.716 4.660 1.217 0.2214 0.8321 -0.6585 31767TIP3 OH251874 4.868 5.628 4.706 0.2119 -0.0323 0.1959 31767TIP3 H151875 4.886 5.705 4.653 0.2892 0.0224 0.3015 31767TIP3 H251876 4.955 5.597 4.734 0.1189 0.6235 1.2664 31768TIP3 OH251877 6.778 11.488 9.385 -0.0242 0.0857 0.1888 31768TIP3 H151878 6.796 11.445 9.469 0.3390 -0.5614 -0.2070 31768TIP3 H251879 6.737 11.571 9.408 2.1944 1.0068 1.1086 31769TIP3 OH251880 6.800 0.203 0.337 -0.4957 -0.1803 0.2967 31769TIP3 H151881 6.876 0.200 0.278 -0.0568 0.3930 0.8177 31769TIP3 H251882 6.771 0.112 0.344 -0.2066 -0.3285 -0.3538 31770TIP3 OH251883 9.230 11.301 2.921 -0.5148 -0.2658 -0.4161 31770TIP3 H151884 9.269 11.385 2.897 0.8456 -1.1312 -1.3442 31770TIP3 H251885 9.139 11.308 2.893 -0.1916 0.5736 -1.3162 31771TIP3 OH251886 7.948 0.185 0.849 0.4563 0.1564 -0.2801 31771TIP3 H151887 7.862 0.199 0.887 0.0736 -2.2815 -0.0954 31771TIP3 H251888 7.931 0.144 0.764 1.4112 2.0593 -1.4609 31772TIP3 OH251889 1.027 11.079 9.436 0.3175 0.3782 0.0523 31772TIP3 H151890 1.014 10.986 9.417 -0.7822 0.3126 1.0206 31772TIP3 H251891 1.050 11.118 9.351 2.8700 -1.0845 -0.0271 31773TIP3 OH251892 11.315 9.486 2.928 0.0321 -0.5867 -0.2604 31773TIP3 H151893 11.344 9.452 2.843 1.2477 1.3898 -0.7153 31773TIP3 H251894 11.363 9.433 2.992 0.2996 -1.0799 -0.8545 31774TIP3 OH251895 9.094 6.867 0.921 -0.2233 0.4938 0.1904 31774TIP3 H151896 9.096 6.926 0.996 2.2814 -0.9485 1.3845 31774TIP3 H251897 9.117 6.922 0.846 1.2043 1.2063 1.1267 31775TIP3 OH251898 1.783 10.308 9.555 0.1647 -0.1514 -0.4914 31775TIP3 H151899 1.816 10.245 9.618 -1.0492 -0.3228 0.0060 31775TIP3 H251900 1.689 10.316 9.576 -0.3807 -0.5566 -2.5415 31776TIP3 OH251901 4.202 7.958 4.261 0.7777 0.1359 0.4416 31776TIP3 H151902 4.140 7.912 4.318 0.2641 1.4214 0.9578 31776TIP3 H251903 4.192 7.915 4.176 -2.0760 1.3099 0.0627 31777TIP3 OH251904 11.749 11.616 2.384 -0.4827 -0.2944 -0.3203 31777TIP3 H151905 11.820 11.565 2.344 1.2264 -0.3034 2.4250 31777TIP3 H251906 11.714 11.669 2.312 1.6806 -0.9906 -2.0040 31778TIP3 OH251907 9.923 8.718 3.398 -0.2938 -0.0775 -0.2436 31778TIP3 H151908 9.960 8.632 3.417 -0.6522 -0.2990 -0.5302 31778TIP3 H251909 9.971 8.778 3.454 1.3095 -0.1886 -1.4198 31779TIP3 OH251910 0.499 9.816 2.838 0.5528 0.2238 -0.4385 31779TIP3 H151911 0.577 9.870 2.844 1.5359 -1.1558 -0.5258 31779TIP3 H251912 0.516 9.754 2.767 -0.3930 -0.4420 -0.1191 31780TIP3 OH251913 4.595 7.978 3.731 0.0896 0.3185 0.1547 31780TIP3 H151914 4.583 7.961 3.637 0.8068 -1.1054 0.3131 31780TIP3 H251915 4.671 8.035 3.735 0.8626 -0.6791 -0.0607 31781TIP3 OH251916 4.566 9.955 9.296 0.8622 -0.0684 0.0818 31781TIP3 H151917 4.512 9.893 9.344 -0.2612 -0.6908 -1.8831 31781TIP3 H251918 4.509 10.031 9.281 1.1144 0.0239 -0.4373 31782TIP3 OH251919 11.345 5.367 12.863 0.0595 0.2120 -0.7433 31782TIP3 H151920 11.439 5.352 12.879 -0.2746 -1.0689 0.1890 31782TIP3 H251921 11.342 5.413 12.779 1.5470 0.7916 -0.5165 31783TIP3 OH251922 6.428 3.799 0.388 0.5741 -0.5181 0.6352 31783TIP3 H151923 6.348 3.841 0.420 -0.0898 -1.7483 0.6564 31783TIP3 H251924 6.456 3.854 0.315 -0.0344 0.1706 0.8991 31784TIP3 OH251925 3.870 0.410 3.931 0.3966 -0.5732 -0.5743 31784TIP3 H151926 3.907 0.496 3.911 1.2878 -0.8800 -0.2557 31784TIP3 H251927 3.917 0.381 4.008 -0.5340 -0.9613 -0.1390 31785TIP3 OH251928 0.117 9.261 10.740 -0.3486 -0.0402 -0.1836 31785TIP3 H151929 0.047 9.303 10.790 -0.8792 1.6723 -2.2223 31785TIP3 H251930 0.195 9.272 10.795 -1.2077 0.2270 1.0270 31786TIP3 OH251931 7.994 7.192 0.599 -0.0104 0.3498 0.5710 31786TIP3 H151932 7.970 7.133 0.528 -1.6139 0.8542 0.6568 31786TIP3 H251933 8.042 7.263 0.556 0.3816 -0.1285 0.2191 31787TIP3 OH251934 7.191 10.161 10.448 -0.2262 0.1868 0.0435 31787TIP3 H151935 7.235 10.084 10.483 -0.1456 -0.6003 -1.6866 31787TIP3 H251936 7.255 10.201 10.390 -1.1129 0.0913 -1.0458 31788TIP3 OH251937 6.997 0.089 10.900 0.2298 -0.1475 0.4978 31788TIP3 H151938 7.081 0.051 10.874 0.2943 -0.2691 0.8744 31788TIP3 H251939 6.941 0.013 10.919 0.2400 -0.0603 0.8814 31789TIP3 OH251940 10.134 6.514 3.535 0.1086 1.0257 0.2685 31789TIP3 H151941 10.138 6.476 3.447 -0.7854 -0.2418 0.7501 31789TIP3 H251942 10.226 6.530 3.557 0.3772 0.9530 -0.7224 31790TIP3 OH251943 4.106 6.246 2.640 0.1140 -0.2839 0.2552 31790TIP3 H151944 4.200 6.245 2.657 0.5634 2.3240 -1.3728 31790TIP3 H251945 4.068 6.187 2.705 2.8249 -1.1140 1.1953 31791TIP3 OH251946 3.537 3.714 0.727 -0.4010 -0.1322 -0.1696 31791TIP3 H151947 3.554 3.777 0.798 -1.0643 -0.6018 0.4114 31791TIP3 H251948 3.609 3.728 0.666 -0.2969 0.8920 0.1670 31792TIP3 OH251949 11.780 9.314 10.604 -0.2655 0.3039 0.4022 31792TIP3 H151950 11.720 9.377 10.565 -0.3840 -1.3410 -2.3099 31792TIP3 H251951 11.867 9.354 10.593 -0.3921 0.2980 -0.7333 31793TIP3 OH251952 11.590 3.617 12.564 0.3160 -0.3611 -0.8914 31793TIP3 H151953 11.665 3.563 12.539 0.4926 0.4746 -2.2687 31793TIP3 H251954 11.625 3.681 12.626 0.7109 -0.1062 -1.3722 31794TIP3 OH251955 7.003 3.644 10.450 0.2471 -0.1013 0.2371 31794TIP3 H151956 7.012 3.557 10.488 0.6617 0.3597 1.2274 31794TIP3 H251957 6.922 3.640 10.398 -1.3703 -0.2481 2.6247 31795TIP3 OH251958 9.523 1.811 9.257 0.1693 0.3668 0.5050 31795TIP3 H151959 9.537 1.904 9.237 1.2020 0.4409 1.4520 31795TIP3 H251960 9.465 1.780 9.188 -0.8288 1.8990 0.5920 31796TIP3 OH251961 8.551 8.647 1.677 0.8653 -0.0169 -0.0845 31796TIP3 H151962 8.584 8.659 1.588 2.5519 -1.1991 0.3379 31796TIP3 H251963 8.629 8.634 1.730 -0.1400 0.1772 1.5075 31797TIP3 OH251964 7.409 7.268 2.980 0.1655 -0.4935 -0.1343 31797TIP3 H151965 7.487 7.324 2.983 0.9760 -1.5356 -0.9118 31797TIP3 H251966 7.351 7.304 3.046 0.3435 1.7113 -1.1006 31798TIP3 OH251967 8.378 11.149 0.672 -0.1170 0.2265 0.1656 31798TIP3 H151968 8.405 11.186 0.756 0.1783 2.6168 -0.8801 31798TIP3 H251969 8.461 11.133 0.626 -0.2613 2.0922 -0.8598 31799TIP3 OH251970 11.763 7.482 1.558 -0.3180 -0.0510 -0.4679 31799TIP3 H151971 11.801 7.438 1.634 -0.9488 1.2680 0.6768 31799TIP3 H251972 11.668 7.479 1.574 -0.3898 1.6152 -0.3527 31800TIP3 OH251973 8.613 10.471 1.267 0.1926 -0.4237 -0.0953 31800TIP3 H151974 8.571 10.540 1.215 0.5977 -1.8689 -2.4940 31800TIP3 H251975 8.697 10.509 1.294 -0.5232 0.7620 0.5572 31801TIP3 OH251976 10.333 5.781 12.822 -0.3945 0.4387 -0.8178 31801TIP3 H151977 10.262 5.797 12.884 0.4924 -1.8248 0.9347 31801TIP3 H251978 10.296 5.719 12.759 -0.1541 -0.4149 -0.1462 31802TIP3 OH251979 2.325 4.422 2.796 0.3755 -0.4179 0.4919 31802TIP3 H151980 2.395 4.364 2.768 0.9539 0.5914 -0.1968 31802TIP3 H251981 2.254 4.363 2.823 0.3873 -1.4660 -1.5771 31803TIP3 OH251982 6.901 8.656 0.550 0.5168 0.4844 0.4952 31803TIP3 H151983 6.906 8.641 0.645 1.7341 0.3741 0.4281 31803TIP3 H251984 6.842 8.587 0.519 -0.1860 0.7405 1.2018 31804TIP3 OH251985 7.227 4.948 3.817 0.1891 0.6931 0.3754 31804TIP3 H151986 7.296 4.899 3.772 0.3745 0.3339 1.0329 31804TIP3 H251987 7.146 4.905 3.791 -0.0653 2.4906 -2.2197 31805TIP3 OH251988 9.305 2.719 2.287 -0.1301 -0.1203 -0.0414 31805TIP3 H151989 9.220 2.724 2.329 0.1673 2.5353 0.4602 31805TIP3 H251990 9.310 2.631 2.250 -1.5267 -1.6523 3.1086 31806TIP3 OH251991 0.883 5.193 12.919 -0.2154 -0.2536 0.1481 31806TIP3 H151992 0.845 5.170 12.834 0.9414 0.0583 -0.4759 31806TIP3 H251993 0.917 5.111 12.953 -1.0170 -0.4490 0.4988 31807TIP3 OH251994 2.028 3.071 3.215 -0.5071 0.1487 -0.0270 31807TIP3 H151995 2.001 3.116 3.295 0.0066 0.1996 0.1244 31807TIP3 H251996 2.110 3.114 3.190 -0.7933 0.3051 -0.7272 31808TIP3 OH251997 10.353 11.559 4.154 0.0655 -0.0149 -0.0378 31808TIP3 H151998 10.413 11.554 4.079 0.6531 0.7954 0.3629 31808TIP3 H251999 10.296 11.483 4.144 1.7645 -1.3906 0.0701 31809TIP3 OH252000 5.353 1.405 8.661 0.1856 -0.2437 0.4512 31809TIP3 H152001 5.393 1.345 8.599 -0.4492 -0.7504 0.5244 31809TIP3 H252002 5.427 1.456 8.696 0.4663 0.6760 -1.3592 31810TIP3 OH252003 9.397 1.471 2.325 0.5145 0.7249 0.5770 31810TIP3 H152004 9.331 1.479 2.394 0.6161 0.4439 0.7081 31810TIP3 H252005 9.477 1.443 2.370 0.3708 -0.2628 0.2470 31811TIP3 OH252006 9.946 3.695 3.334 0.0804 -0.3367 -0.3183 31811TIP3 H152007 9.866 3.683 3.385 -0.4208 -1.1223 -1.2638 31811TIP3 H252008 10.015 3.653 3.386 0.0585 0.9681 0.8537 31812TIP3 OH252009 7.515 7.882 9.707 -0.1180 0.3589 1.1553 31812TIP3 H152010 7.559 7.809 9.750 0.6358 0.4897 0.6225 31812TIP3 H252011 7.433 7.846 9.674 1.5625 -1.0954 -1.8347 31813TIP3 OH252012 2.302 8.958 12.292 -0.6593 0.1898 0.3801 31813TIP3 H152013 2.238 8.903 12.338 1.3636 0.0983 3.3571 31813TIP3 H252014 2.355 8.996 12.362 0.0076 3.5202 -1.7362 31814TIP3 OH252015 10.036 6.146 11.476 0.2303 0.6923 -0.1700 31814TIP3 H152016 10.021 6.240 11.484 -0.8652 0.4868 0.3217 31814TIP3 H252017 10.040 6.130 11.381 0.0896 1.1759 -0.2586 31815TIP3 OH252018 9.318 5.160 9.490 0.3746 -0.1248 -0.1824 31815TIP3 H152019 9.267 5.096 9.539 2.1427 -1.1319 0.4547 31815TIP3 H252020 9.370 5.206 9.556 0.7989 0.3957 -0.8576 31816TIP3 OH252021 0.442 2.344 1.558 -0.8012 -0.0214 0.2448 31816TIP3 H152022 0.375 2.356 1.490 -0.1782 0.9381 -0.2224 31816TIP3 H252023 0.523 2.372 1.517 -0.2447 -0.3892 1.0704 31817TIP3 OH252024 1.043 11.492 8.752 -0.1175 -0.2956 -0.2362 31817TIP3 H152025 0.991 11.497 8.671 2.1396 0.5490 -1.7416 31817TIP3 H252026 0.992 11.542 8.816 -0.2822 2.2289 -2.1806 31818TIP3 OH252027 3.400 7.697 3.136 0.2954 -0.3709 -0.1315 31818TIP3 H152028 3.377 7.607 3.161 -0.0934 0.1406 1.4867 31818TIP3 H252029 3.359 7.751 3.203 1.9008 0.9197 -0.1232 31819TIP3 OH252030 4.065 0.860 11.230 -0.8737 0.0539 -0.0078 31819TIP3 H152031 4.025 0.803 11.296 -0.5848 1.0934 1.1125 31819TIP3 H252032 4.140 0.899 11.275 -0.2753 0.2916 -1.1760 31820TIP3 OH252033 8.596 4.736 9.510 -0.0518 0.3201 -0.1263 31820TIP3 H152034 8.534 4.725 9.582 -0.7545 0.8823 -0.6255 31820TIP3 H252035 8.553 4.798 9.451 0.2792 -0.5260 -1.2874 31821TIP3 OH252036 6.099 10.319 3.752 0.3122 -0.3683 -0.5013 31821TIP3 H152037 6.081 10.406 3.787 -0.2243 0.0403 -1.7466 31821TIP3 H252038 6.022 10.298 3.699 -0.0005 -2.0154 0.5143 31822TIP3 OH252039 9.263 3.584 4.606 0.1208 0.0539 -0.2968 31822TIP3 H152040 9.207 3.569 4.682 0.5735 -0.8840 -0.1253 31822TIP3 H252041 9.224 3.531 4.537 -2.3287 3.4799 -1.8515 31823TIP3 OH252042 6.113 4.187 1.988 -0.1320 0.6461 0.1275 31823TIP3 H152043 6.080 4.116 2.043 -0.8525 0.3074 -0.7126 31823TIP3 H252044 6.043 4.203 1.925 1.8195 -1.1634 -2.7500 31824TIP3 OH252045 2.232 8.661 11.424 -0.1253 0.7007 0.1657 31824TIP3 H152046 2.223 8.608 11.502 0.0900 -0.1711 -0.3902 31824TIP3 H252047 2.325 8.686 11.422 1.2555 -3.5301 -2.4146 31825TIP3 OH252048 6.158 4.986 1.735 0.2182 0.3949 -0.0940 31825TIP3 H152049 6.189 4.926 1.668 0.8982 0.0793 0.4955 31825TIP3 H252050 6.131 5.064 1.687 -0.2930 -0.2128 -0.8307 31826TIP3 OH252051 4.258 6.760 10.820 0.3779 0.2659 0.0597 31826TIP3 H152052 4.190 6.803 10.767 -1.0037 -1.2941 0.4721 31826TIP3 H252053 4.220 6.756 10.908 2.3823 2.2551 1.1086 31827TIP3 OH252054 4.666 4.934 1.555 0.4128 0.0578 0.1892 31827TIP3 H152055 4.599 4.882 1.510 -0.3443 0.6884 0.5688 31827TIP3 H252056 4.641 5.025 1.541 1.1754 0.3089 0.3656 31828TIP3 OH252057 11.089 3.367 1.681 0.2052 -0.4198 -0.4577 31828TIP3 H152058 11.138 3.444 1.652 -1.3111 0.7899 0.0673 31828TIP3 H252059 11.157 3.308 1.715 1.3920 0.7568 -0.6675 31829TIP3 OH252060 3.552 2.293 0.890 0.2837 -0.3536 0.4576 31829TIP3 H152061 3.616 2.306 0.960 -0.3349 0.8130 0.8369 31829TIP3 H252062 3.473 2.263 0.935 0.3611 -1.1838 0.0623 31830TIP3 OH252063 2.172 7.397 10.351 0.0775 0.3410 0.9479 31830TIP3 H152064 2.267 7.387 10.351 0.0363 -0.0679 1.1233 31830TIP3 H252065 2.157 7.491 10.359 0.4655 0.3680 1.3660 31831TIP3 OH252066 8.521 6.335 4.833 0.2579 -0.1674 0.0208 31831TIP3 H152067 8.611 6.326 4.801 0.3309 -0.1808 0.2288 31831TIP3 H252068 8.489 6.245 4.837 0.0240 -0.1221 -0.6471 31832TIP3 OH252069 9.959 0.421 0.637 0.2791 0.3157 -0.3619 31832TIP3 H152070 9.895 0.488 0.614 -0.5957 -0.2547 0.3487 31832TIP3 H252071 9.953 0.415 0.733 1.4139 0.2702 -0.2831 31833TIP3 OH252072 8.937 0.389 0.168 -0.0363 -0.0301 0.5446 31833TIP3 H152073 8.893 0.369 0.251 0.0957 1.4271 0.9950 31833TIP3 H252074 8.901 0.474 0.143 -1.0853 -1.0494 -1.6178 31834TIP3 OH252075 11.085 3.636 3.688 0.4235 0.2616 -0.2187 31834TIP3 H152076 10.996 3.664 3.664 1.2845 3.4762 -0.1464 31834TIP3 H252077 11.123 3.606 3.606 -0.3008 0.1544 -0.5271 31835TIP3 OH252078 4.715 0.365 8.840 0.1487 -0.1680 0.5789 31835TIP3 H152079 4.753 0.438 8.791 -1.2867 1.2127 1.4093 31835TIP3 H252080 4.637 0.340 8.789 0.7426 -1.2919 0.1914 31836TIP3 OH252081 11.842 10.635 9.287 -0.6823 0.6584 -0.3664 31836TIP3 H152082 11.842 10.664 9.379 0.6427 0.5287 -0.3060 31836TIP3 H252083 11.771 10.685 9.247 -0.5452 1.5648 0.4740 31837TIP3 OH252084 3.092 7.714 12.520 0.3056 0.0332 -0.2987 31837TIP3 H152085 3.144 7.763 12.583 1.7017 -1.5614 -0.1362 31837TIP3 H252086 3.011 7.693 12.566 0.7049 0.1369 0.4607 31838TIP3 OH252087 8.277 9.120 3.769 0.2509 0.9028 0.4773 31838TIP3 H152088 8.218 9.142 3.697 -1.1957 -3.3215 0.0906 31838TIP3 H252089 8.240 9.164 3.845 -1.4255 1.0822 -0.3995 31839TIP3 OH252090 9.214 11.200 2.130 -0.1341 -0.6781 0.1019 31839TIP3 H152091 9.207 11.105 2.137 -0.2948 -0.8119 -1.5314 31839TIP3 H252092 9.300 11.220 2.166 -0.0770 -1.4349 0.4170 31840TIP3 OH252093 4.461 6.465 11.456 -0.6929 -0.1322 -0.2351 31840TIP3 H152094 4.472 6.466 11.361 0.6255 1.3413 -0.1183 31840TIP3 H252095 4.542 6.426 11.489 -0.4259 0.8479 0.3206 31841TIP3 OH252096 3.030 0.556 7.936 -0.6002 0.5439 -0.3733 31841TIP3 H152097 2.981 0.506 7.870 -0.9030 -0.1568 0.3725 31841TIP3 H252098 2.983 0.540 8.018 -0.4949 1.7683 -0.0503 31842TIP3 OH252099 9.401 1.935 0.535 -0.5640 -0.1878 0.1802 31842TIP3 H152100 9.474 1.880 0.565 -0.4611 -0.4739 -0.5840 31842TIP3 H252101 9.387 1.997 0.607 -0.3824 -0.9223 0.8590 31843TIP3 OH252102 9.614 11.382 3.746 0.4067 -0.2595 -0.3187 31843TIP3 H152103 9.535 11.335 3.773 1.2150 -0.1763 2.6423 31843TIP3 H252104 9.614 11.461 3.800 2.4489 -0.2232 -0.2731 31844TIP3 OH252105 6.350 2.286 1.234 -0.1140 0.1755 -0.3083 31844TIP3 H152106 6.324 2.377 1.240 -0.8186 0.1138 -1.8279 31844TIP3 H252107 6.290 2.248 1.170 2.3129 -0.4843 -2.3844 31845TIP3 OH252108 11.192 2.075 11.266 0.2794 -0.1003 -0.0202 31845TIP3 H152109 11.187 2.168 11.289 2.2818 0.6587 -2.2045 31845TIP3 H252110 11.257 2.039 11.326 1.1489 0.4660 -0.6006 31846TIP3 OH252111 11.766 10.281 2.176 -0.6401 -0.1491 -0.9258 31846TIP3 H152112 11.735 10.251 2.261 0.4948 0.3111 -0.3242 31846TIP3 H252113 11.798 10.202 2.133 -0.0438 -0.2095 -0.3930 31847TIP3 OH252114 6.252 9.717 10.986 0.1136 -0.1850 -0.1171 31847TIP3 H152115 6.285 9.793 10.939 1.5593 -0.1399 0.8932 31847TIP3 H252116 6.267 9.644 10.926 -0.8769 0.2370 -0.9121 31848TIP3 OH252117 6.107 10.257 9.481 0.5263 -0.3972 0.1340 31848TIP3 H152118 6.056 10.244 9.561 -0.5830 -1.7575 -0.7453 31848TIP3 H252119 6.196 10.229 9.505 -0.2223 -2.7511 0.4033 31849TIP3 OH252120 9.043 4.291 2.025 0.3351 0.1448 0.1765 31849TIP3 H152121 9.090 4.327 2.100 2.1424 0.0349 -0.8397 31849TIP3 H252122 9.092 4.213 2.000 -0.9124 -0.4799 -0.4231 31850TIP3 OH252123 1.928 6.242 2.357 0.4979 -0.3710 -0.0987 31850TIP3 H152124 1.877 6.316 2.392 -1.8824 -1.1620 -1.6512 31850TIP3 H252125 1.868 6.168 2.362 1.7695 -1.5336 -1.3653 31851TIP3 OH252126 10.405 3.313 11.135 0.2682 0.1243 -0.3314 31851TIP3 H152127 10.430 3.300 11.226 -1.8714 -0.4282 0.2213 31851TIP3 H252128 10.336 3.378 11.137 0.6314 0.6016 -1.6547 31852TIP3 OH252129 7.261 4.907 1.222 0.2631 -0.3298 -0.0569 31852TIP3 H152130 7.346 4.915 1.179 0.5987 -0.8378 0.4870 31852TIP3 H252131 7.260 4.817 1.255 -0.3985 -0.2571 0.1346 31853TIP3 OH252132 4.492 6.604 11.986 -0.1913 -0.2616 -0.2229 31853TIP3 H152133 4.452 6.530 11.940 1.4135 -0.2690 -1.7100 31853TIP3 H252134 4.454 6.682 11.946 1.4852 -0.2602 -1.9398 31854TIP3 OH252135 9.787 1.334 10.272 0.1900 -0.5548 -0.1667 31854TIP3 H152136 9.817 1.356 10.360 -0.8480 -0.7999 0.2555 31854TIP3 H252137 9.763 1.242 10.277 -0.9599 -0.2805 -0.3925 31855TIP3 OH252138 0.719 5.220 0.993 -0.0215 -0.0327 0.9840 31855TIP3 H152139 0.655 5.254 1.057 -1.2345 2.7880 -1.4965 31855TIP3 H252140 0.666 5.173 0.929 0.8513 -0.6612 0.7119 31856TIP3 OH252141 7.246 3.545 3.400 -0.0346 0.2311 0.1186 31856TIP3 H152142 7.222 3.481 3.468 0.6805 -0.7239 -0.4947 31856TIP3 H252143 7.299 3.494 3.338 -1.5404 0.7892 -1.7188 31857TIP3 OH252144 5.742 3.364 11.846 -0.1532 -0.0747 -0.6785 31857TIP3 H152145 5.714 3.422 11.917 0.5326 0.3195 -0.7154 31857TIP3 H252146 5.661 3.322 11.816 -0.5484 0.2668 -0.1198 31858TIP3 OH252147 3.056 10.616 9.239 -0.1207 -0.4692 -0.3254 31858TIP3 H152148 3.126 10.677 9.218 0.1429 -0.7474 -0.2682 31858TIP3 H252149 3.056 10.554 9.166 0.1813 -0.8957 0.0286 31859TIP3 OH252150 9.961 1.615 10.658 -0.5611 -0.4117 0.4173 31859TIP3 H152151 9.910 1.696 10.661 -1.0496 -0.6361 -1.0240 31859TIP3 H252152 10.049 1.641 10.684 -0.4467 0.8193 -1.0506 31860TIP3 OH252153 2.341 6.984 1.838 -0.0302 -0.0556 0.1230 31860TIP3 H152154 2.373 6.894 1.830 0.3473 0.1106 -0.2698 31860TIP3 H252155 2.331 6.998 1.932 1.1589 -0.0755 0.2673 31861TIP3 OH252156 8.017 7.821 3.557 -0.0013 0.0645 -0.1617 31861TIP3 H152157 8.041 7.902 3.512 0.2601 -0.1864 -0.4786 31861TIP3 H252158 7.975 7.850 3.638 0.2475 0.5131 -0.1908 31862TIP3 OH252159 7.784 0.558 1.909 -0.2619 0.3528 -0.4473 31862TIP3 H152160 7.823 0.571 1.822 -0.7687 -2.6091 -1.2250 31862TIP3 H252161 7.690 0.564 1.895 -0.3535 -0.2686 -0.1321 31863TIP3 OH252162 8.533 4.309 1.342 -0.4118 -0.5756 0.5439 31863TIP3 H152163 8.530 4.373 1.413 0.3419 -0.5260 0.5392 31863TIP3 H252164 8.484 4.351 1.271 0.2564 0.1084 0.4640 31864TIP3 OH252165 0.676 6.646 1.128 -0.5501 -0.2481 -0.4122 31864TIP3 H152166 0.658 6.624 1.036 -0.6677 -0.9489 -0.2241 31864TIP3 H252167 0.589 6.651 1.168 -0.4894 -0.1221 -0.2990 31865TIP3 OH252168 1.169 5.979 11.559 -0.2021 -0.1960 -0.2438 31865TIP3 H152169 1.167 5.898 11.508 2.6163 0.1822 -1.1376 31865TIP3 H252170 1.114 5.960 11.635 0.8872 -3.2081 -0.0622 31866TIP3 OH252171 10.932 1.030 9.571 -0.4177 0.2027 0.3013 31866TIP3 H152172 10.857 0.978 9.540 -0.1682 1.7372 -3.3966 31866TIP3 H252173 11.008 0.975 9.554 -0.4087 0.4201 -0.4114 31867TIP3 OH252174 5.327 7.842 11.848 0.7737 -0.3603 0.0365 31867TIP3 H152175 5.306 7.924 11.891 -1.8245 -0.3040 -1.1417 31867TIP3 H252176 5.327 7.777 11.918 -1.0732 0.0835 0.5052 31868TIP3 OH252177 4.681 5.967 4.350 -0.2643 -0.1397 -0.8388 31868TIP3 H152178 4.605 5.976 4.408 -0.8881 -2.2402 -1.2693 31868TIP3 H252179 4.757 5.980 4.407 -0.8431 3.0199 -0.5802 31869TIP3 OH252180 2.567 9.796 12.461 0.3817 0.1198 -0.4235 31869TIP3 H152181 2.598 9.709 12.438 -0.5481 0.0076 -1.3364 31869TIP3 H252182 2.636 9.833 12.516 0.8620 -1.1212 -0.1691 31870TIP3 OH252183 4.087 2.197 10.880 -0.2547 0.0990 -0.1635 31870TIP3 H152184 4.001 2.214 10.918 -0.2652 0.6924 -0.4411 31870TIP3 H252185 4.069 2.144 10.802 -0.2210 -1.2427 0.7114 31871TIP3 OH252186 6.260 5.534 -0.009 0.1566 -0.0206 0.1907 31871TIP3 H152187 6.297 5.512 0.077 -1.8469 1.2079 1.4388 31871TIP3 H252188 6.241 5.627 -0.004 -2.7598 -0.5043 -0.4540 31872TIP3 OH252189 3.562 0.119 0.069 0.1640 0.7335 0.3196 31872TIP3 H152190 3.548 0.117 0.164 1.0710 -1.3998 0.4626 31872TIP3 H252191 3.576 0.027 0.045 -1.4586 1.0355 -2.1270 31873TIP3 OH252192 0.436 6.887 10.777 -0.4833 0.1016 -0.2472 31873TIP3 H152193 0.380 6.964 10.766 -1.4921 -0.3292 1.4844 31873TIP3 H252194 0.395 6.819 10.723 -1.6729 -0.1926 0.9538 31874TIP3 OH252195 9.922 1.213 0.612 -0.0032 0.0810 0.4785 31874TIP3 H152196 9.981 1.187 0.542 -0.7756 0.8897 -0.4936 31874TIP3 H252197 9.843 1.160 0.598 0.0047 -0.0867 1.0244 31875TIP3 OH252198 10.704 3.670 3.849 0.3085 -0.1061 0.1297 31875TIP3 H152199 10.692 3.662 3.944 0.7230 -0.5550 0.1479 31875TIP3 H252200 10.698 3.764 3.832 0.1596 -0.0283 0.5875 31876TIP3 OH252201 4.305 6.386 1.634 -1.0186 0.1740 0.2126 31876TIP3 H152202 4.351 6.455 1.586 0.4705 -0.4427 0.6867 31876TIP3 H252203 4.223 6.374 1.587 -0.1437 0.4457 -1.4526 31877TIP3 OH252204 0.422 2.477 2.147 0.5915 0.3713 -0.1587 31877TIP3 H152205 0.361 2.548 2.164 -0.4459 -0.9835 2.2286 31877TIP3 H252206 0.504 2.521 2.124 -0.0076 2.3487 1.2506 31878TIP3 OH252207 8.141 3.158 12.696 0.0210 -0.9943 -0.5676 31878TIP3 H152208 8.134 3.242 12.741 -0.3835 -0.8506 -0.8913 31878TIP3 H252209 8.142 3.093 12.766 -3.6063 -1.0114 -0.3066 31879TIP3 OH252210 6.689 5.940 12.399 -0.2640 0.1295 0.4100 31879TIP3 H152211 6.749 5.899 12.461 0.1068 0.6755 0.4224 31879TIP3 H252212 6.707 5.896 12.316 0.2261 0.3473 0.3943 31880TIP3 OH252213 8.576 2.264 11.419 -0.0617 -0.5488 0.1140 31880TIP3 H152214 8.575 2.351 11.379 1.3183 -0.2247 0.7353 31880TIP3 H252215 8.631 2.212 11.361 -0.0288 -0.7238 0.3031 31881TIP3 OH252216 4.877 0.709 8.277 -0.0950 0.7138 0.2054 31881TIP3 H152217 4.867 0.803 8.295 0.1794 1.1785 -1.8262 31881TIP3 H252218 4.959 0.703 8.227 0.8624 -0.8687 1.8203 31882TIP3 OH252219 9.374 8.098 0.602 0.2515 -0.0809 -0.2104 31882TIP3 H152220 9.466 8.108 0.628 -0.7818 2.1473 3.2593 31882TIP3 H252221 9.330 8.069 0.682 -2.2690 0.1771 -1.4160 31883TIP3 OH252222 0.723 1.442 0.879 -0.3613 0.2281 -0.8982 31883TIP3 H152223 0.644 1.389 0.869 -0.7669 0.5889 0.1864 31883TIP3 H252224 0.696 1.531 0.856 -0.2054 0.3087 -0.7767 31884TIP3 OH252225 2.116 1.321 3.653 -0.0797 -0.1472 0.4091 31884TIP3 H152226 2.145 1.349 3.739 -0.4860 -1.1221 0.8852 31884TIP3 H252227 2.047 1.382 3.629 -1.0849 -0.8110 1.5045 31885TIP3 OH252228 5.448 10.931 10.142 -0.0715 -0.6974 0.2253 31885TIP3 H152229 5.443 10.836 10.144 -1.9032 -0.6215 0.5600 31885TIP3 H252230 5.371 10.959 10.092 0.1335 0.6217 0.5982 31886TIP3 OH252231 10.213 4.882 2.931 0.7634 -0.4115 0.5665 31886TIP3 H152232 10.232 4.814 2.996 -1.6213 -1.3705 0.3479 31886TIP3 H252233 10.231 4.840 2.847 0.2709 -0.4269 0.4689 31887TIP3 OH252234 1.853 6.222 4.325 -0.1921 0.0875 0.2729 31887TIP3 H152235 1.816 6.291 4.380 -3.1816 1.5836 -3.1787 31887TIP3 H252236 1.797 6.147 4.340 -0.2772 0.1301 0.1753 31888TIP3 OH252237 9.806 9.109 11.391 0.3523 0.0621 -0.5310 31888TIP3 H152238 9.761 9.071 11.466 -1.9575 -0.2596 -1.9746 31888TIP3 H252239 9.748 9.178 11.360 1.5802 0.6498 -1.6023 31889TIP3 OH252240 4.393 4.673 11.913 -0.4811 0.3421 -0.1091 31889TIP3 H152241 4.325 4.667 11.980 -0.5104 1.4035 -0.0266 31889TIP3 H252242 4.447 4.747 11.941 0.4190 -0.1759 -0.4362 31890TIP3 OH252243 10.781 3.196 8.877 -0.0111 -0.5726 -0.2444 31890TIP3 H152244 10.737 3.171 8.959 0.1393 0.0614 0.0331 31890TIP3 H252245 10.709 3.224 8.820 -0.1101 -0.9611 -0.3173 31891TIP3 OH252246 4.281 5.131 10.648 -0.6771 -0.2916 -0.5633 31891TIP3 H152247 4.247 5.106 10.563 0.2474 -1.3077 -0.6560 31891TIP3 H252248 4.376 5.138 10.635 -0.6355 0.7103 0.1055 31892TIP3 OH252249 3.747 1.683 2.865 0.6139 0.1879 -0.2289 31892TIP3 H152250 3.793 1.599 2.864 -0.9968 -0.7592 0.5255 31892TIP3 H252251 3.756 1.717 2.776 3.8745 0.7481 0.1829 31893TIP3 OH252252 8.298 1.732 4.018 0.1049 -0.2573 -0.1491 31893TIP3 H152253 8.354 1.665 4.057 0.7406 0.5584 0.3712 31893TIP3 H252254 8.354 1.809 4.009 -0.9745 0.6737 0.6525 31894TIP3 OH252255 5.883 10.415 1.184 0.0114 0.1848 -0.8348 31894TIP3 H152256 5.838 10.495 1.210 -0.4461 -0.0172 -0.9955 31894TIP3 H252257 5.953 10.406 1.248 -0.4702 0.2503 -0.2857 31895TIP3 OH252258 10.361 2.953 2.638 -0.0743 0.5087 -0.4392 31895TIP3 H152259 10.292 2.934 2.702 0.2808 -1.3725 -0.5501 31895TIP3 H252260 10.443 2.946 2.687 0.2773 -2.0376 -1.1990 31896TIP3 OH252261 10.410 2.117 11.281 0.5685 -0.1204 -0.3483 31896TIP3 H152262 10.440 2.037 11.325 1.8294 0.3931 -0.2207 31896TIP3 H252263 10.471 2.184 11.311 -1.1524 1.1634 0.4589 31897TIP3 OH252264 6.121 8.239 12.281 -0.1453 0.5919 -0.2673 31897TIP3 H152265 6.094 8.223 12.371 0.6771 2.3744 0.3423 31897TIP3 H252266 6.154 8.155 12.250 -0.1628 0.0340 1.1860 31898TIP3 OH252267 6.371 2.774 4.027 -0.3119 -0.0811 0.1242 31898TIP3 H152268 6.321 2.717 3.969 0.4428 -1.0129 0.3800 31898TIP3 H252269 6.411 2.838 3.969 1.3432 -1.6639 -0.5575 31899TIP3 OH252270 10.538 10.707 11.471 0.2023 0.5508 -0.4596 31899TIP3 H152271 10.542 10.617 11.504 0.4536 1.1343 1.2375 31899TIP3 H252272 10.446 10.718 11.445 -0.0552 0.0600 0.1846 31900TIP3 OH252273 1.445 8.514 4.646 0.4098 0.3784 -0.5063 31900TIP3 H152274 1.458 8.550 4.734 1.0323 0.2073 -0.5265 31900TIP3 H252275 1.533 8.496 4.614 0.1440 -0.4386 -0.8000 31901TIP3 OH252276 5.583 1.437 1.582 -0.2474 0.1694 0.2696 31901TIP3 H152277 5.675 1.410 1.581 -0.4424 -0.5520 0.8518 31901TIP3 H252278 5.586 1.532 1.594 0.4184 0.1505 0.2868 31902TIP3 OH252279 11.472 3.712 2.992 -0.0775 -0.6987 0.6326 31902TIP3 H152280 11.383 3.686 3.016 -0.1475 -0.3353 0.7651 31902TIP3 H252281 11.528 3.657 3.047 -0.1805 -1.9860 -0.4841 31903TIP3 OH252282 2.873 5.874 0.834 -0.3463 0.5235 -0.3534 31903TIP3 H152283 2.929 5.921 0.772 -3.0467 1.7943 -1.9961 31903TIP3 H252284 2.841 5.798 0.785 -0.2519 -0.0675 0.4827 31904TIP3 OH252285 11.399 3.439 2.775 -0.2435 0.0028 -0.4285 31904TIP3 H152286 11.349 3.517 2.800 -0.6614 -0.5491 0.4665 31904TIP3 H252287 11.335 3.368 2.773 0.4652 -0.6898 0.6170 31905TIP3 OH252288 3.755 5.150 2.178 0.0711 0.1591 -0.5844 31905TIP3 H152289 3.791 5.174 2.092 1.9348 1.6831 0.5421 31905TIP3 H252290 3.812 5.080 2.208 -1.0070 -0.8515 -0.8535 31906TIP3 OH252291 10.684 8.199 12.621 -0.7828 0.0941 0.0657 31906TIP3 H152292 10.635 8.238 12.548 0.1629 1.4411 0.1166 31906TIP3 H252293 10.631 8.220 12.698 -1.5049 -0.8529 -0.1582 31907TIP3 OH252294 3.850 1.151 7.895 0.1746 0.4647 0.0221 31907TIP3 H152295 3.883 1.204 7.967 -1.6764 1.1635 0.4075 31907TIP3 H252296 3.776 1.103 7.932 -0.7306 0.7380 -1.3547 31908TIP3 OH252297 11.299 7.680 11.207 0.2468 -0.1739 -0.3549 31908TIP3 H152298 11.279 7.688 11.114 -0.7729 2.5527 -0.0114 31908TIP3 H252299 11.369 7.744 11.222 0.9040 -1.0940 0.6267 31909TIP3 OH252300 11.799 4.102 7.912 -0.2155 0.0311 0.0118 31909TIP3 H152301 11.821 4.188 7.877 0.0729 0.5621 1.4287 31909TIP3 H252302 11.711 4.085 7.880 -0.6363 1.2773 0.4528 31910TIP3 OH252303 10.785 4.190 9.994 -0.5670 -0.8816 -0.2113 31910TIP3 H152304 10.742 4.250 9.934 -0.6688 -0.6586 0.0802 31910TIP3 H252305 10.763 4.223 10.081 -1.2591 -1.7776 -0.0304 31911TIP3 OH252306 2.958 10.365 2.674 -0.1696 0.3929 -0.4651 31911TIP3 H152307 3.015 10.321 2.611 -0.3285 -1.6823 0.7264 31911TIP3 H252308 2.869 10.342 2.645 -0.2508 -0.2285 0.2257 31912TIP3 OH252309 2.231 6.655 0.721 0.1260 0.6551 -0.3363 31912TIP3 H152310 2.312 6.635 0.674 0.2011 0.4233 -0.1094 31912TIP3 H252311 2.163 6.651 0.654 -0.0704 -1.7674 -0.0873 31913TIP3 OH252312 7.457 6.521 10.673 0.4436 -0.0805 -0.6044 31913TIP3 H152313 7.378 6.468 10.661 1.8076 -2.5380 0.4654 31913TIP3 H252314 7.438 6.574 10.751 -0.4111 -0.0617 -0.8103 31914TIP3 OH252315 10.833 0.956 12.720 -0.0793 0.3581 0.0721 31914TIP3 H152316 10.756 0.922 12.674 1.2202 -2.3051 -0.3402 31914TIP3 H252317 10.814 0.942 12.813 0.7593 -2.6058 -0.0988 31915TIP3 OH252318 1.955 6.943 9.263 0.4193 0.3775 -0.1184 31915TIP3 H152319 1.927 6.978 9.178 -0.9017 0.1038 0.1864 31915TIP3 H252320 1.883 6.887 9.290 0.3116 1.3435 1.7190 31916TIP3 OH252321 11.913 1.807 0.125 0.2485 0.3641 0.0280 31916TIP3 H152322 11.839 1.790 0.184 -1.3643 2.2543 -1.3042 31916TIP3 H252323 11.987 1.823 0.183 -0.4608 -1.1569 1.4363 31917TIP3 OH252324 6.111 2.240 12.169 0.1086 -0.0752 0.4275 31917TIP3 H152325 6.063 2.228 12.251 -1.3063 -0.2166 -0.3857 31917TIP3 H252326 6.166 2.316 12.184 -1.8268 1.3227 0.7801 31918TIP3 OH252327 3.642 3.107 12.547 0.3954 -0.4984 -0.2533 31918TIP3 H152328 3.596 3.023 12.540 -1.4042 0.2089 1.9246 31918TIP3 H252329 3.624 3.150 12.463 2.7788 -2.8218 -2.1459 31919TIP3 OH252330 2.137 2.328 2.599 -0.6227 0.0263 0.0444 31919TIP3 H152331 2.115 2.261 2.534 0.2477 -0.8592 0.6233 31919TIP3 H252332 2.120 2.411 2.555 0.3296 -0.5337 -1.4529 31920TIP3 OH252333 9.677 10.974 1.075 -0.4412 -0.2669 0.4413 31920TIP3 H152334 9.634 10.891 1.096 0.9796 -0.8548 1.1184 31920TIP3 H252335 9.722 10.999 1.155 0.6120 0.2361 -0.2868 31921TIP3 OH252336 10.898 5.453 11.752 0.5984 0.2252 0.3386 31921TIP3 H152337 10.835 5.523 11.738 2.4767 1.6712 -1.6132 31921TIP3 H252338 10.959 5.487 11.818 2.1079 0.9777 -1.3442 31922TIP3 OH252339 6.147 10.783 3.913 0.4283 -0.0878 0.1862 31922TIP3 H152340 6.151 10.733 3.831 0.5765 0.1097 0.0721 31922TIP3 H252341 6.120 10.719 3.979 0.8824 -0.3835 0.0882 31923TIP3 OH252342 3.667 4.984 11.408 0.2559 0.2348 0.5863 31923TIP3 H152343 3.622 5.068 11.422 0.9051 0.3441 2.3871 31923TIP3 H252344 3.650 4.962 11.317 -1.3984 1.4618 0.5477 31924TIP3 OH252345 11.782 7.955 0.613 0.1757 0.2105 -0.0034 31924TIP3 H152346 11.739 7.938 0.696 -2.1487 0.1279 -1.1475 31924TIP3 H252347 11.783 8.051 0.606 -0.8173 0.2014 -0.4294 31925TIP3 OH252348 5.410 9.815 10.546 -0.2679 0.4723 0.3383 31925TIP3 H152349 5.438 9.727 10.570 0.7546 0.9591 1.0164 31925TIP3 H252350 5.425 9.821 10.452 -2.1788 -0.7067 -0.0854 31926TIP3 OH252351 3.609 8.001 12.409 0.0044 0.5500 0.3448 31926TIP3 H152352 3.563 8.078 12.376 0.9499 1.2033 0.5098 31926TIP3 H252353 3.669 7.976 12.339 0.9535 1.0397 0.9541 31927TIP3 OH252354 1.864 10.234 9.935 0.1894 0.0001 -0.2024 31927TIP3 H152355 1.840 10.142 9.924 -2.1915 0.5710 -0.3821 31927TIP3 H252356 1.957 10.237 9.913 -0.2184 -1.9638 -2.6920 31928TIP3 OH252357 4.855 10.096 9.700 -0.2114 0.1131 0.5757 31928TIP3 H152358 4.858 10.001 9.694 -0.6961 -0.2500 4.0886 31928TIP3 H252359 4.776 10.120 9.651 0.3950 -1.1207 -1.1202 31929TIP3 OH252360 2.734 4.857 9.412 -0.6340 0.4465 0.1498 31929TIP3 H152361 2.680 4.935 9.402 -0.1904 0.4858 -2.6791 31929TIP3 H252362 2.671 4.787 9.431 -1.1482 1.2341 1.5093 31930TIP3 OH252363 8.638 2.638 10.874 0.4149 -0.1809 0.4389 31930TIP3 H152364 8.580 2.711 10.896 0.2833 0.7302 -2.5698 31930TIP3 H252365 8.593 2.561 10.910 -0.5438 0.9247 1.7522 31931TIP3 OH252366 9.269 7.637 9.709 -0.1576 0.3335 -0.5094 31931TIP3 H152367 9.180 7.604 9.699 0.2771 -1.3033 0.6123 31931TIP3 H252368 9.307 7.631 9.621 -0.9211 0.4104 -0.8556 31932TIP3 OH252369 6.940 1.675 3.637 -0.7799 0.8467 -0.0087 31932TIP3 H152370 6.881 1.601 3.653 -0.6039 0.5807 -0.5681 31932TIP3 H252371 7.024 1.648 3.674 -0.7396 0.8040 -0.1316 31933TIP3 OH252372 6.404 0.300 4.838 0.5196 -0.5068 -0.3078 31933TIP3 H152373 6.466 0.289 4.910 1.9785 -0.1106 -1.4617 31933TIP3 H252374 6.425 0.385 4.800 -0.5450 -0.4954 -0.9146 31934TIP3 OH252375 2.566 7.928 2.995 0.3026 0.4336 0.2977 31934TIP3 H152376 2.527 7.928 3.083 -1.0614 0.3886 -0.2932 31934TIP3 H252377 2.493 7.944 2.936 1.0629 -0.3645 -0.9024 31935TIP3 OH252378 9.139 7.536 2.850 0.4237 -0.5741 -0.2067 31935TIP3 H152379 9.172 7.601 2.787 2.2007 -1.6954 -0.5000 31935TIP3 H252380 9.117 7.587 2.928 -0.0170 0.6103 -1.0856 31936TIP3 OH252381 0.093 4.099 1.269 0.2816 0.7961 0.0043 31936TIP3 H152382 0.003 4.120 1.245 -0.0870 -0.2647 0.4156 31936TIP3 H252383 0.094 4.004 1.278 1.5858 0.7401 -0.5562 31937TIP3 OH252384 11.500 6.315 10.926 -0.2031 0.7106 -0.1826 31937TIP3 H152385 11.512 6.223 10.951 1.1839 1.4102 2.0532 31937TIP3 H252386 11.478 6.312 10.833 -1.1995 -1.9162 0.0550 31938TIP3 OH252387 3.845 11.698 11.690 -0.8434 0.0489 -0.1887 31938TIP3 H152388 3.940 11.706 11.694 -0.8951 0.6430 0.1006 31938TIP3 H252389 3.818 11.690 11.782 -0.9044 -2.7215 -0.3773 31939TIP3 OH252390 2.239 11.615 11.371 0.1548 -0.4100 -0.5582 31939TIP3 H152391 2.219 11.551 11.440 0.1249 -1.4291 -1.4961 31939TIP3 H252392 2.301 11.570 11.314 0.1017 0.3896 -1.2659 31940TIP3 OH252393 9.649 1.610 2.505 0.4362 -0.0128 0.5469 31940TIP3 H152394 9.672 1.696 2.538 0.1707 -0.0687 0.8807 31940TIP3 H252395 9.604 1.567 2.577 2.7404 -1.3667 1.2931 31941TIP3 OH252396 2.672 4.217 1.850 0.5040 0.2287 0.0495 31941TIP3 H152397 2.742 4.274 1.884 1.1076 0.8501 -2.1215 31941TIP3 H252398 2.717 4.142 1.812 -0.0998 -0.0381 -0.1570 31942TIP3 OH252399 9.829 1.326 4.186 0.0657 -0.3103 -0.2252 31942TIP3 H152400 9.869 1.309 4.272 -0.2509 -0.2484 -0.0626 31942TIP3 H252401 9.752 1.269 4.185 -0.8643 0.8888 0.2136 31943TIP3 OH252402 9.532 8.542 12.461 -0.0982 -0.3867 -0.0779 31943TIP3 H152403 9.618 8.572 12.488 0.2847 -1.4700 -0.0286 31943TIP3 H252404 9.525 8.453 12.497 -2.8615 1.0020 3.5666 31944TIP3 OH252405 9.117 2.200 8.635 0.7369 -0.2546 0.1286 31944TIP3 H152406 9.076 2.274 8.591 -0.4300 0.2882 1.9976 31944TIP3 H252407 9.211 2.218 8.630 0.5403 0.6657 -0.5843 31945TIP3 OH252408 10.324 6.174 11.418 0.4062 0.0289 0.4850 31945TIP3 H152409 10.400 6.231 11.426 1.5698 -1.0420 -1.8917 31945TIP3 H252410 10.307 6.169 11.324 -0.0266 -2.9882 0.6308 31946TIP3 OH252411 1.076 1.032 1.391 0.2204 -0.3714 0.0499 31946TIP3 H152412 1.051 1.122 1.369 2.2438 -0.1438 -1.6642 31946TIP3 H252413 0.993 0.989 1.411 -0.9573 1.5218 -0.4496 31947TIP3 OH252414 10.033 2.452 10.593 -0.2813 0.2569 -0.2403 31947TIP3 H152415 9.981 2.433 10.515 -1.5314 -4.2209 1.3543 31947TIP3 H252416 9.981 2.416 10.665 2.4836 0.7727 2.1973 31948TIP3 OH252417 10.431 11.642 11.249 0.1449 -0.8667 0.2015 31948TIP3 H152418 10.508 11.609 11.296 0.3578 -0.6470 0.0071 31948TIP3 H252419 10.465 11.677 11.167 -0.2089 -1.1021 -0.0504 31949TIP3 OH252420 2.921 3.628 2.964 0.0946 0.2202 -0.4074 31949TIP3 H152421 2.885 3.584 2.887 -0.5754 0.5452 -0.2922 31949TIP3 H252422 2.866 3.705 2.974 1.4656 1.2885 -0.8150 31950TIP3 OH252423 4.621 9.064 10.634 0.0995 -0.1802 0.1651 31950TIP3 H152424 4.660 9.115 10.564 -1.2110 0.8437 0.1392 31950TIP3 H252425 4.540 9.029 10.596 -0.3124 -0.1210 0.9678 31951TIP3 OH252426 9.717 8.919 11.922 -0.3177 -0.7808 0.0202 31951TIP3 H152427 9.643 8.865 11.950 0.0159 -1.0680 0.3689 31951TIP3 H252428 9.697 9.007 11.954 -1.9758 -0.1404 -2.5384 31952TIP3 OH252429 8.526 6.187 10.745 0.2709 0.4849 -0.0218 31952TIP3 H152430 8.473 6.252 10.792 1.4447 0.6030 1.2235 31952TIP3 H252431 8.537 6.224 10.658 -2.6743 -0.1227 -0.7544 31953TIP3 OH252432 1.020 1.991 2.457 -0.3418 0.0335 0.4630 31953TIP3 H152433 0.970 1.910 2.452 0.1000 -0.1755 -0.8331 31953TIP3 H252434 1.099 1.974 2.406 -0.6239 1.5427 -0.5408 31954TIP3 OH252435 0.838 3.403 12.780 -0.3605 0.1354 -0.6987 31954TIP3 H152436 0.771 3.411 12.712 -0.0648 -1.3721 -1.1932 31954TIP3 H252437 0.795 3.353 12.850 -0.2818 0.6557 -0.2692 31955TIP3 OH252438 6.235 7.512 4.845 0.4189 -0.3429 0.5474 31955TIP3 H152439 6.281 7.581 4.797 -0.0011 -0.5766 -0.2015 31955TIP3 H252440 6.301 7.478 4.906 0.1012 2.0285 2.3486 31956TIP3 OH252441 0.302 4.101 1.054 -0.6317 0.3552 0.1398 31956TIP3 H152442 0.265 4.122 1.139 0.4415 0.1673 0.6673 31956TIP3 H252443 0.395 4.117 1.064 -0.8261 4.2524 -2.1767 31957TIP3 OH252444 4.602 11.376 1.523 -0.5576 -0.0626 0.0673 31957TIP3 H152445 4.600 11.421 1.608 -2.4269 -2.4475 1.4430 31957TIP3 H252446 4.685 11.328 1.524 -0.4835 0.0646 0.4902 31958TIP3 OH252447 4.305 2.492 1.734 0.4011 -0.0538 0.4479 31958TIP3 H152448 4.390 2.449 1.738 1.0077 1.0478 -0.1278 31958TIP3 H252449 4.324 2.584 1.750 -0.6938 0.2040 0.3334 31959TIP3 OH252450 3.814 9.953 11.348 -0.2614 0.6334 -0.2794 31959TIP3 H152451 3.904 9.984 11.341 0.3243 -0.8632 0.2446 31959TIP3 H252452 3.817 9.862 11.319 -1.5086 0.3996 0.2431 31960TIP3 OH252453 3.660 5.281 4.086 -0.7955 -0.1731 -0.5146 31960TIP3 H152454 3.725 5.350 4.096 0.0715 -1.1686 1.1852 31960TIP3 H252455 3.576 5.326 4.089 -0.2230 0.9052 -0.4916 31961TIP3 OH252456 7.626 6.307 9.318 0.2544 0.2488 0.6113 31961TIP3 H152457 7.575 6.379 9.281 -1.0393 0.5591 2.8241 31961TIP3 H252458 7.713 6.345 9.334 -0.0501 0.9635 0.6234 31962TIP3 OH252459 1.646 4.731 12.315 0.0069 0.2867 0.2863 31962TIP3 H152460 1.666 4.662 12.378 2.2934 0.0004 -0.6656 31962TIP3 H252461 1.551 4.744 12.324 -0.0104 -0.8529 2.5918 31963TIP3 OH252462 8.454 11.051 12.914 0.0637 -0.3747 -0.2083 31963TIP3 H152463 8.368 11.055 12.956 0.9164 -0.6796 1.6215 31963TIP3 H252464 8.479 10.959 12.919 1.0821 -0.0653 0.4962 31964TIP3 OH252465 2.013 6.864 3.668 0.1382 -0.3497 -0.7713 31964TIP3 H152466 2.108 6.872 3.654 0.1249 1.1307 -0.2000 31964TIP3 H252467 1.975 6.924 3.604 -0.4547 -1.3254 -1.3467 31965TIP3 OH252468 6.648 3.237 12.725 0.2500 -0.1969 -0.0003 31965TIP3 H152469 6.740 3.227 12.751 -0.3289 0.6655 2.7618 31965TIP3 H252470 6.613 3.302 12.786 -2.3279 -0.8729 -0.6351 31966TIP3 OH252471 2.892 11.116 9.785 0.1476 0.2404 -0.2289 31966TIP3 H152472 2.853 11.045 9.835 1.2613 -0.0622 0.2389 31966TIP3 H252473 2.986 11.106 9.799 0.2832 2.5725 0.8997 31967TIP3 OH252474 10.266 3.209 10.902 -0.4181 0.2938 0.0870 31967TIP3 H152475 10.290 3.209 10.995 -0.8770 0.1975 0.2092 31967TIP3 H252476 10.179 3.249 10.900 -0.8236 -0.5778 -0.1924 31968TIP3 OH252477 5.470 0.632 0.604 0.2350 -0.3398 0.0648 31968TIP3 H152478 5.517 0.700 0.652 0.8166 -0.5826 -0.1583 31968TIP3 H252479 5.436 0.574 0.672 0.5637 -0.3619 0.2097 31969TIP3 OH252480 9.596 9.562 0.214 -0.1104 -0.4944 0.5393 31969TIP3 H152481 9.556 9.591 0.296 0.3061 -0.4857 0.7423 31969TIP3 H252482 9.522 9.548 0.155 -0.6479 -3.0107 1.6942 31970TIP3 OH252483 3.117 8.477 12.013 0.2730 -0.4945 -0.3974 31970TIP3 H152484 3.037 8.458 12.062 0.7964 -0.7311 0.4048 31970TIP3 H252485 3.120 8.411 11.945 0.9698 -2.0162 1.0348 31971TIP3 OH252486 9.395 8.045 3.374 -0.6110 0.4678 0.0849 31971TIP3 H152487 9.305 8.076 3.379 -0.9536 0.0596 -2.3308 31971TIP3 H252488 9.437 8.077 3.454 -2.6635 1.3733 0.8444 31972TIP3 OH252489 5.047 1.349 0.935 -0.2311 -0.2588 0.1833 31972TIP3 H152490 4.965 1.323 0.978 -0.1106 -0.9674 -0.0004 31972TIP3 H252491 5.114 1.296 0.978 0.4303 1.6776 1.6612 31973TIP3 OH252492 0.375 5.622 10.871 0.2030 -0.1330 -0.0895 31973TIP3 H152493 0.432 5.545 10.869 0.3164 -0.0318 -0.7287 31973TIP3 H252494 0.402 5.674 10.796 0.7988 1.0252 0.8877 31974TIP3 OH252495 10.503 6.506 1.849 -0.4101 -0.3507 0.2859 31974TIP3 H152496 10.549 6.585 1.819 -0.3100 -0.5941 -0.2135 31974TIP3 H252497 10.481 6.524 1.940 -0.2188 0.1790 0.2299 31975TIP3 OH252498 9.970 4.971 11.635 0.2990 -0.2407 -0.2863 31975TIP3 H152499 9.977 5.053 11.683 1.8896 -1.0321 0.9444 31975TIP3 H252500 10.057 4.959 11.596 0.0833 -1.3297 -0.4611 31976TIP3 OH252501 6.555 10.980 2.119 -0.2606 0.6153 -0.2320 31976TIP3 H152502 6.516 10.901 2.081 -0.3791 0.1539 0.8253 31976TIP3 H252503 6.644 10.981 2.084 -0.0484 -0.3495 0.2480 31977TIP3 OH252504 3.397 11.816 9.586 0.4370 -0.3020 -0.1597 31977TIP3 H152505 3.424 11.807 9.678 -0.1690 1.0859 0.1770 31977TIP3 H252506 3.479 11.833 9.539 0.7666 -1.1343 0.0914 31978TIP3 OH252507 4.846 1.411 3.366 0.1764 0.0251 0.6316 31978TIP3 H152508 4.761 1.367 3.357 0.1538 0.0462 0.7478 31978TIP3 H252509 4.879 1.383 3.452 0.1773 0.2098 0.6904 31979TIP3 OH252510 9.645 0.950 1.600 -0.1331 -0.1096 -0.7493 31979TIP3 H152511 9.560 0.971 1.639 -0.5826 2.6261 -2.8533 31979TIP3 H252512 9.623 0.900 1.521 0.1481 0.6822 -1.3444 31980TIP3 OH252513 3.736 4.318 11.825 0.4028 -0.0643 0.2015 31980TIP3 H152514 3.803 4.371 11.869 -0.5166 0.1620 1.3575 31980TIP3 H252515 3.735 4.352 11.735 1.3177 0.4266 0.3578 31981TIP3 OH252516 4.209 3.401 1.848 -0.6315 -0.2483 0.3021 31981TIP3 H152517 4.176 3.326 1.897 -1.0403 -2.2118 -2.7191 31981TIP3 H252518 4.186 3.383 1.757 0.5037 2.9112 -0.7707 31982TIP3 OH252519 11.659 2.986 12.141 0.0860 0.0977 0.8512 31982TIP3 H152520 11.632 3.004 12.051 1.1053 0.8646 0.6800 31982TIP3 H252521 11.589 3.022 12.194 1.0687 2.9131 0.4463 31983TIP3 OH252522 1.144 3.946 11.586 -0.2689 -0.5806 -0.4434 31983TIP3 H152523 1.126 3.945 11.492 1.1662 0.1399 -0.7434 31983TIP3 H252524 1.217 3.886 11.598 2.7987 2.7948 -0.5756 31984TIP3 OH252525 3.504 0.064 3.274 -0.7540 0.2540 -0.3274 31984TIP3 H152526 3.475 0.122 3.204 -0.0406 2.6874 1.2516 31984TIP3 H252527 3.579 0.018 3.238 -1.8919 -0.4339 -1.9362 31985TIP3 OH252528 7.907 5.073 3.215 -0.1751 0.4303 -0.5388 31985TIP3 H152529 7.866 5.085 3.129 0.5834 1.2210 -0.8030 31985TIP3 H252530 7.872 5.145 3.268 1.1836 1.4007 -0.9019 31986TIP3 OH252531 9.388 11.133 0.799 -0.2671 0.3528 0.2540 31986TIP3 H152532 9.474 11.154 0.835 -0.5063 -0.4046 1.3071 31986TIP3 H252533 9.346 11.218 0.787 0.8555 0.7818 -0.9135 31987TIP3 OH252534 9.924 11.259 8.289 -0.2644 0.0654 0.2624 31987TIP3 H152535 9.990 11.238 8.223 -0.2360 1.4103 -0.1767 31987TIP3 H252536 9.846 11.281 8.238 -0.7648 -0.5820 0.7425 31988TIP3 OH252537 4.746 10.667 9.047 -0.1306 0.4640 0.6289 31988TIP3 H152538 4.762 10.692 8.957 -1.1714 1.6046 0.7415 31988TIP3 H252539 4.764 10.573 9.049 0.4846 0.5344 -0.6111 31989TIP3 OH252540 4.479 10.368 9.530 0.2038 -0.0890 -0.0546 31989TIP3 H152541 4.403 10.310 9.529 -0.1211 0.3128 0.6517 31989TIP3 H252542 4.463 10.429 9.458 -0.2719 0.1425 0.2397 31990TIP3 OH252543 4.756 7.475 11.459 -0.6429 0.1325 0.0204 31990TIP3 H152544 4.809 7.493 11.382 1.7696 -1.5150 1.1670 31990TIP3 H252545 4.800 7.523 11.530 0.2064 -2.3041 1.2416 31991TIP3 OH252546 6.310 7.299 10.827 -0.1505 -0.0925 0.2976 31991TIP3 H152547 6.235 7.241 10.838 0.4264 -0.8498 0.3077 31991TIP3 H252548 6.287 7.378 10.877 -1.6096 0.3428 -0.9907 31992TIP3 OH252549 3.842 3.472 8.630 -0.4026 0.2600 0.5682 31992TIP3 H152550 3.857 3.389 8.674 -2.4351 -0.0164 0.8270 31992TIP3 H252551 3.895 3.536 8.678 2.1915 -1.0292 -0.4035 31993TIP3 OH252552 2.827 2.604 12.281 0.5070 0.1796 -0.5802 31993TIP3 H152553 2.797 2.569 12.365 -0.9668 0.9248 -0.7635 31993TIP3 H252554 2.843 2.696 12.298 -0.9176 0.6004 -1.3469 31994TIP3 OH252555 11.436 10.007 10.137 0.0329 -0.0140 -0.4891 31994TIP3 H152556 11.515 10.057 10.157 0.2965 -0.0893 -1.3058 31994TIP3 H252557 11.398 9.987 10.222 -0.8245 2.7545 -0.1279 31995TIP3 OH252558 0.085 5.102 11.025 0.1040 -0.3059 0.5593 31995TIP3 H152559 0.125 5.137 11.105 -2.1489 0.2664 1.4961 31995TIP3 H252560 0.107 5.167 10.958 0.8283 -0.0713 1.0017 31996TIP3 OH252561 0.254 0.205 11.772 0.5403 -0.3136 0.4346 31996TIP3 H152562 0.216 0.145 11.837 1.4610 -1.5453 -0.1284 31996TIP3 H252563 0.314 0.260 11.822 -1.2720 1.1046 1.1934 31997TIP3 OH252564 4.552 5.197 0.156 1.1915 0.1229 -0.0532 31997TIP3 H152565 4.546 5.261 0.227 -1.1240 -1.0812 0.9404 31997TIP3 H252566 4.619 5.135 0.185 -1.2758 -1.6581 2.3545 31998TIP3 OH252567 1.662 2.029 0.516 -0.1594 0.0662 -0.4675 31998TIP3 H152568 1.648 2.079 0.596 2.0820 -1.5430 1.0462 31998TIP3 H252569 1.741 2.068 0.477 0.4048 -0.9677 -0.3698 31999TIP3 OH252570 2.720 1.736 1.307 0.5860 -0.4423 -0.7966 31999TIP3 H152571 2.757 1.783 1.233 -1.2857 1.8748 -0.3818 31999TIP3 H252572 2.759 1.776 1.384 -1.6860 1.2372 -0.4004 32000TIP3 OH252573 11.325 2.511 9.163 -0.4045 0.4545 -0.6860 32000TIP3 H152574 11.260 2.442 9.147 -0.6537 0.6880 -0.6843 32000TIP3 H252575 11.400 2.464 9.199 -0.4122 0.1246 -1.0779 32001TIP3 OH252576 7.293 1.428 10.491 -0.0176 -0.1711 0.2081 32001TIP3 H152577 7.358 1.383 10.545 -0.1382 0.0656 0.5570 32001TIP3 H252578 7.342 1.499 10.449 -0.5969 1.9483 2.8214 32002TIP3 OH252579 5.521 3.664 1.370 -0.2882 0.1763 -0.1459 32002TIP3 H152580 5.587 3.715 1.323 0.4696 0.0715 0.7838 32002TIP3 H252581 5.438 3.694 1.333 0.2496 0.4995 -1.1508 32003TIP3 OH252582 8.201 2.768 10.278 -0.6027 -0.0009 -0.1626 32003TIP3 H152583 8.283 2.818 10.286 -0.5846 0.1364 -1.0542 32003TIP3 H252584 8.132 2.834 10.283 -0.5568 0.2943 -2.2230 32004TIP3 OH252585 8.779 6.361 11.876 0.5236 0.6470 -0.0263 32004TIP3 H152586 8.718 6.391 11.943 -0.4105 0.8729 -0.9476 32004TIP3 H252587 8.836 6.298 11.921 -0.7164 0.0471 0.7365 32005TIP3 OH252588 0.464 4.614 12.897 -0.3269 -0.2134 -0.0752 32005TIP3 H152589 0.556 4.609 12.924 -0.6611 -1.1163 0.9832 32005TIP3 H252590 0.453 4.540 12.837 0.1448 1.1671 -1.9698 32006TIP3 OH252591 6.601 11.055 12.479 -0.1350 0.2745 0.5370 32006TIP3 H152592 6.654 11.131 12.457 0.1738 0.2263 1.0985 32006TIP3 H252593 6.511 11.082 12.458 -0.2224 1.3562 2.1046 32007TIP3 OH252594 7.177 10.550 4.470 0.3991 -0.3774 -0.5292 32007TIP3 H152595 7.107 10.485 4.463 1.6749 -1.9903 0.8702 32007TIP3 H252596 7.139 10.622 4.520 -0.7454 -0.4410 -1.2668 32008TIP3 OH252597 1.799 2.341 1.189 -0.2254 -0.1172 -0.0071 32008TIP3 H152598 1.863 2.299 1.246 -0.6677 0.6974 1.1206 32008TIP3 H252599 1.835 2.332 1.101 0.7676 -0.8605 0.4664 32009TIP3 OH252600 10.120 8.583 3.754 0.3071 0.0292 0.5243 32009TIP3 H152601 10.039 8.600 3.803 1.6203 -0.6745 3.1117 32009TIP3 H252602 10.173 8.661 3.768 0.7238 -0.2066 0.2727 32010TIP3 OH252603 4.069 8.216 10.068 -0.6770 0.1553 -0.9762 32010TIP3 H152604 4.100 8.133 10.033 -0.9278 -0.9238 1.1934 32010TIP3 H252605 4.012 8.252 10.000 -1.1384 -1.7934 -1.6610 32011TIP3 OH252606 4.179 3.176 2.854 0.1217 0.3841 0.6204 32011TIP3 H152607 4.225 3.260 2.851 0.1081 0.3692 -0.3057 32011TIP3 H252608 4.087 3.199 2.866 0.0143 0.5552 -0.4065 32012TIP3 OH252609 4.603 5.807 10.900 0.1528 0.1359 -0.2033 32012TIP3 H152610 4.508 5.817 10.907 0.1877 0.9373 -0.7540 32012TIP3 H252611 4.626 5.852 10.819 0.7021 -2.2674 -1.4397 32013TIP3 OH252612 0.734 11.090 1.313 0.4772 0.3651 -0.2660 32013TIP3 H152613 0.652 11.113 1.268 0.1666 -0.2411 -0.0142 32013TIP3 H252614 0.786 11.170 1.309 0.8441 0.0768 -2.5263 32014TIP3 OH252615 4.594 4.780 11.617 0.2718 0.2358 0.3751 32014TIP3 H152616 4.597 4.809 11.526 1.2658 -0.4121 0.1797 32014TIP3 H252617 4.504 4.798 11.645 -0.1313 0.1904 -0.8152 32015TIP3 OH252618 4.126 6.877 11.788 0.4693 0.0289 0.4714 32015TIP3 H152619 4.087 6.964 11.777 0.1221 -0.2389 -0.4729 32015TIP3 H252620 4.187 6.888 11.861 -0.9450 0.5988 1.6273 32016TIP3 OH252621 3.071 3.159 2.489 0.1466 0.2284 -0.4054 32016TIP3 H152622 3.021 3.240 2.491 -0.3578 -0.0895 0.3826 32016TIP3 H252623 3.142 3.176 2.427 -1.3012 0.4539 -2.0717 32017TIP3 OH252624 6.253 8.294 9.993 0.0716 -0.0189 -0.0762 32017TIP3 H152625 6.316 8.349 10.039 -0.0542 1.1009 -1.1776 32017TIP3 H252626 6.260 8.321 9.901 -0.6856 -1.1762 -0.4963 32018TIP3 OH252627 0.346 9.434 11.444 0.1430 0.1942 0.6337 32018TIP3 H152628 0.426 9.485 11.456 0.2322 0.1333 0.2860 32018TIP3 H252629 0.280 9.481 11.496 0.1143 0.9205 -0.0397 32019TIP3 OH252630 9.917 11.749 9.068 0.2795 0.1046 0.3733 32019TIP3 H152631 9.846 11.714 9.120 -0.5236 -1.7404 -1.7876 32019TIP3 H252632 9.976 11.675 9.053 1.2533 0.9375 -0.1287 32020TIP3 OH252633 2.190 1.443 10.846 -0.3334 -0.0496 -0.3858 32020TIP3 H152634 2.103 1.410 10.866 0.2239 -0.0579 2.4092 32020TIP3 H252635 2.248 1.400 10.908 1.2093 2.2015 -0.1146 32021TIP3 OH252636 5.505 4.995 3.159 0.3489 0.6809 0.5530 32021TIP3 H152637 5.454 5.006 3.078 -0.6528 1.3332 1.2444 32021TIP3 H252638 5.555 5.077 3.167 -0.3085 1.0451 1.0847 32022TIP3 OH252639 5.335 0.691 9.503 -0.2781 0.1145 0.6478 32022TIP3 H152640 5.344 0.596 9.505 -1.0933 0.0358 2.8281 32022TIP3 H252641 5.424 0.724 9.493 0.2815 -0.8665 2.1405 32023TIP3 OH252642 10.991 8.640 11.809 0.0762 0.2644 -0.2280 32023TIP3 H152643 11.020 8.550 11.824 0.0112 0.0585 -1.2251 32023TIP3 H252644 10.905 8.646 11.852 -0.0918 -0.2716 -0.4818 32024TIP3 OH252645 10.751 9.769 0.388 -0.4082 0.0753 0.5564 32024TIP3 H152646 10.667 9.815 0.387 -0.4653 0.0286 1.8261 32024TIP3 H252647 10.816 9.838 0.376 -0.5803 0.2529 0.6392 32025TIP3 OH252648 8.453 9.347 4.306 0.0286 -0.6352 -0.3265 32025TIP3 H152649 8.363 9.379 4.309 -0.3671 -1.7326 0.3713 32025TIP3 H252650 8.498 9.393 4.377 0.3543 0.8093 -1.4378 32026TIP3 OH252651 11.055 2.473 11.134 -0.8393 -0.2028 -0.3703 32026TIP3 H152652 10.995 2.428 11.194 -0.0362 -1.2021 -0.2951 32026TIP3 H252653 11.022 2.563 11.131 -0.2365 0.2115 2.4974 32027TIP3 OH252654 9.145 10.788 2.766 0.7265 -0.2002 -0.6954 32027TIP3 H152655 9.184 10.762 2.683 2.1020 0.1871 -0.2028 32027TIP3 H252656 9.217 10.787 2.828 -0.4063 -1.1495 0.6770 32028TIP3 OH252657 6.648 2.668 3.613 -0.5610 -0.3310 -0.1026 32028TIP3 H152658 6.601 2.714 3.544 -2.1894 -0.0473 1.1239 32028TIP3 H252659 6.626 2.576 3.600 -2.3493 -0.1197 1.0157 32029TIP3 OH252660 3.900 3.025 1.616 0.3691 0.8919 0.6904 32029TIP3 H152661 3.871 3.082 1.687 -0.8467 -1.2584 2.0591 32029TIP3 H252662 3.852 2.943 1.631 0.7120 0.0836 -2.1682 32030TIP3 OH252663 3.227 6.591 0.198 0.1556 -0.4511 0.2610 32030TIP3 H152664 3.289 6.604 0.269 -0.8972 -1.5348 1.4259 32030TIP3 H252665 3.152 6.646 0.220 0.0433 -0.3707 -0.3059 32031TIP3 OH252666 0.711 8.226 9.290 0.1753 0.6714 -0.1964 32031TIP3 H152667 0.690 8.286 9.219 1.2195 1.4057 0.0982 32031TIP3 H252668 0.627 8.211 9.334 0.0264 2.7045 0.3256 32032TIP3 OH252669 9.830 6.079 1.629 0.3829 -0.2389 0.1829 32032TIP3 H152670 9.833 5.986 1.655 0.4696 0.3451 2.4727 32032TIP3 H252671 9.744 6.108 1.657 0.1202 0.2783 -1.0767 32033TIP3 OH252672 1.467 11.253 0.414 0.3583 -0.1008 -0.2262 32033TIP3 H152673 1.458 11.311 0.489 -2.1641 -1.0421 0.2735 32033TIP3 H252674 1.416 11.295 0.345 -1.4433 -1.6054 0.1230 32034TIP3 OH252675 3.861 4.720 2.768 0.1887 0.1070 0.2401 32034TIP3 H152676 3.882 4.782 2.838 -2.6889 1.8141 -0.2521 32034TIP3 H252677 3.789 4.667 2.803 -1.3427 1.0190 -1.3601 32035TIP3 OH252678 4.741 6.412 9.097 -0.4900 0.2269 -0.1669 32035TIP3 H152679 4.744 6.333 9.151 2.5033 0.2299 -0.1444 32035TIP3 H252680 4.675 6.467 9.138 -1.6732 -1.6905 0.6198 32036TIP3 OH252681 8.127 10.257 12.606 -0.2832 0.1602 0.5522 32036TIP3 H152682 8.032 10.254 12.623 -0.3489 1.5860 0.5219 32036TIP3 H252683 8.166 10.278 12.690 0.2762 -2.9291 1.1838 32037TIP3 OH252684 0.307 0.731 12.398 -0.4284 -0.2960 -0.3843 32037TIP3 H152685 0.394 0.690 12.397 -0.8295 -1.3866 2.2333 32037TIP3 H252686 0.316 0.805 12.457 -1.2546 -0.3587 -0.1747 32038TIP3 OH252687 1.774 5.074 8.153 0.0803 0.3059 -0.3508 32038TIP3 H152688 1.859 5.038 8.178 0.1162 -0.6830 -1.7791 32038TIP3 H252689 1.773 5.067 8.057 -0.7794 2.2066 -0.5207 32039TIP3 OH252690 11.471 1.414 2.383 -0.0469 0.1325 1.0181 32039TIP3 H152691 11.407 1.346 2.402 -0.1802 -0.1630 -0.3680 32039TIP3 H252692 11.431 1.467 2.314 0.4169 1.1034 1.4623 32040TIP3 OH252693 5.808 2.527 0.745 0.8810 0.8172 0.1355 32040TIP3 H152694 5.869 2.459 0.716 -0.1040 -0.7345 1.4946 32040TIP3 H252695 5.750 2.540 0.670 0.7605 -0.2628 0.0144 32041TIP3 OH252696 2.851 1.889 2.915 0.0633 -0.0331 0.4234 32041TIP3 H152697 2.790 1.858 2.848 -1.8540 2.2773 0.9427 32041TIP3 H252698 2.937 1.884 2.875 -0.7748 -0.8606 -1.3539 32042TIP3 OH252699 6.961 8.081 12.443 -0.4192 -0.6068 0.2353 32042TIP3 H152700 7.002 8.168 12.448 -0.6957 -0.3362 -1.3981 32042TIP3 H252701 6.916 8.082 12.358 2.3877 -3.5383 -1.5115 32043TIP3 OH252702 8.750 4.587 3.982 0.3218 1.2851 -0.0424 32043TIP3 H152703 8.772 4.643 3.908 -2.1749 1.3817 -0.8204 32043TIP3 H252704 8.665 4.620 4.013 0.1447 -0.2854 1.3118 32044TIP3 OH252705 10.531 8.993 4.055 -0.0555 0.1321 -0.3642 32044TIP3 H152706 10.606 9.030 4.102 2.0185 -1.3815 -2.3030 32044TIP3 H252707 10.511 9.058 3.988 -0.5096 0.5304 0.1449 32045TIP3 OH252708 5.971 0.384 4.884 -0.1221 -0.0669 0.1457 32045TIP3 H152709 5.939 0.309 4.833 3.2605 -1.0648 -0.7134 32045TIP3 H252710 5.956 0.359 4.975 0.3088 -1.4847 -0.1546 32046TIP3 OH252711 8.723 0.813 9.929 -0.0310 0.5740 -0.1880 32046TIP3 H152712 8.728 0.892 9.982 0.8637 0.3603 0.0653 32046TIP3 H252713 8.813 0.796 9.903 -0.1905 -0.4609 -0.0995 32047TIP3 OH252714 8.216 11.125 1.652 0.1683 0.7105 -0.2078 32047TIP3 H152715 8.236 11.090 1.565 0.6805 0.3693 0.0390 32047TIP3 H252716 8.169 11.055 1.696 -2.3149 1.7591 -1.0223 32048TIP3 OH252717 9.665 10.619 1.954 0.7649 -0.0984 -0.0213 32048TIP3 H152718 9.600 10.552 1.933 -0.0397 1.2376 -2.0927 32048TIP3 H252719 9.748 10.581 1.925 0.3207 -0.2463 -1.1776 32049TIP3 OH252720 6.074 8.869 3.872 -0.7044 0.3431 0.4333 32049TIP3 H152721 6.080 8.776 3.892 1.1255 -0.0722 -1.6636 32049TIP3 H252722 6.143 8.910 3.925 1.2557 -0.1619 -1.5513 32050TIP3 OH252723 4.396 5.025 8.892 -0.5367 -0.7658 0.2626 32050TIP3 H152724 4.331 5.040 8.961 0.9396 0.1387 1.5260 32050TIP3 H252725 4.462 4.971 8.933 0.8398 0.5529 -0.1184 32051TIP3 OH252726 6.801 7.777 12.434 0.8015 0.1483 -0.3494 32051TIP3 H152727 6.879 7.805 12.482 0.2724 0.0136 0.6106 32051TIP3 H252728 6.784 7.688 12.464 -2.4857 1.6886 3.2744 32052TIP3 OH252729 8.868 2.148 0.397 0.6478 0.3034 -0.4108 32052TIP3 H152730 8.782 2.138 0.437 0.6573 0.0361 -0.4514 32052TIP3 H252731 8.880 2.242 0.387 -0.8288 0.3289 -2.9269 32053TIP3 OH252732 2.376 2.196 1.405 -0.3933 0.0893 0.0337 32053TIP3 H152733 2.361 2.239 1.489 0.4297 0.3977 0.0297 32053TIP3 H252734 2.471 2.198 1.394 -0.3345 -1.6342 -0.0145 32054TIP3 OH252735 10.387 8.754 10.712 -0.0721 -0.2687 0.2511 32054TIP3 H152736 10.300 8.725 10.682 -0.1408 -0.0585 0.2473 32054TIP3 H252737 10.444 8.680 10.692 -0.0597 -0.0242 -0.6856 32055TIP3 OH252738 1.567 2.919 0.267 -0.6236 -0.5835 -0.0655 32055TIP3 H152739 1.602 2.864 0.337 0.7359 2.8421 2.1994 32055TIP3 H252740 1.496 2.968 0.308 -2.7833 -1.5293 -2.4041 32056TIP3 OH252741 6.498 6.411 10.091 0.5034 0.2271 -0.7361 32056TIP3 H152742 6.448 6.361 10.027 -1.0793 -2.0722 2.0352 32056TIP3 H252743 6.439 6.481 10.119 -1.3057 -2.1795 2.1544 32057TIP3 OH252744 9.651 0.229 2.097 0.2609 -0.6973 0.4756 32057TIP3 H152745 9.596 0.173 2.152 -1.1224 -1.8702 -1.9304 32057TIP3 H252746 9.681 0.172 2.026 -0.7189 1.3916 -1.7729 32058TIP3 OH252747 3.874 4.252 1.186 -0.2455 -0.2316 0.0464 32058TIP3 H152748 3.895 4.161 1.168 -0.3631 -0.1708 -0.4180 32058TIP3 H252749 3.842 4.252 1.276 -0.8998 -0.7605 -0.1784 32059TIP3 OH252750 1.818 3.413 0.725 0.0122 -0.0291 0.0700 32059TIP3 H152751 1.910 3.427 0.703 0.2729 -0.2388 0.9668 32059TIP3 H252752 1.787 3.351 0.660 0.6289 -0.2963 0.0203 32060TIP3 OH252753 9.783 11.413 2.008 0.1630 -0.0711 -0.5345 32060TIP3 H152754 9.726 11.422 1.932 -0.0661 0.6105 -0.2832 32060TIP3 H252755 9.723 11.400 2.082 0.3247 0.6442 -0.2708 32061TIP3 OH252756 1.910 6.058 0.762 -0.4337 -0.2618 -0.1653 32061TIP3 H152757 1.832 6.033 0.812 -0.2761 1.0810 0.7857 32061TIP3 H252758 1.969 5.983 0.772 -1.1491 -0.8099 0.0640 32062TIP3 OH252759 1.761 4.531 10.607 -0.2917 -0.0562 0.3903 32062TIP3 H152760 1.745 4.439 10.590 0.3150 0.1809 -1.7649 32062TIP3 H252761 1.697 4.556 10.673 -2.7072 -1.2384 -1.3877 32063TIP3 OH252762 6.128 4.823 1.099 -0.1941 0.0996 0.0706 32063TIP3 H152763 6.069 4.768 1.150 -0.7396 -0.1847 -0.8457 32063TIP3 H252764 6.087 4.829 1.012 0.6756 0.6228 -0.3210 32064TIP3 OH252765 6.657 10.048 12.658 -0.3022 -0.2394 0.1101 32064TIP3 H152766 6.649 9.980 12.725 -1.9892 1.9219 2.2602 32064TIP3 H252767 6.611 10.012 12.582 2.6678 -3.2483 -0.5118 32065TIP3 OH252768 4.921 5.842 11.262 0.2448 0.4498 0.2765 32065TIP3 H152769 4.842 5.887 11.232 -1.1176 -1.5817 0.6189 32065TIP3 H252770 4.891 5.787 11.334 1.7206 -1.3591 -0.4210 32066TIP3 OH252771 2.895 5.140 12.044 -0.1721 0.2150 -0.7110 32066TIP3 H152772 2.858 5.069 12.096 -1.3282 1.1053 -0.2968 32066TIP3 H252773 2.989 5.137 12.063 0.0373 -1.9928 -1.6765 32067TIP3 OH252774 11.296 2.598 12.822 0.4369 0.2946 0.3991 32067TIP3 H152775 11.282 2.563 12.734 0.8549 1.1260 -0.0021 32067TIP3 H252776 11.321 2.689 12.808 -0.7818 0.8135 1.4421 32068TIP3 OH252777 6.796 0.678 12.272 -1.1644 0.4426 -0.6335 32068TIP3 H152778 6.860 0.748 12.278 -0.2158 -0.3390 -1.3986 32068TIP3 H252779 6.752 0.679 12.357 -0.6490 1.4632 -0.3666 32069TIP3 OH252780 5.194 0.348 8.678 0.1847 -0.2314 0.0901 32069TIP3 H152781 5.180 0.311 8.591 -1.8257 0.0089 0.2728 32069TIP3 H252782 5.234 0.277 8.728 -0.5056 -1.0383 -0.4858 32070TIP3 OH252783 11.588 8.865 12.730 -0.6477 -0.2547 -0.5250 32070TIP3 H152784 11.530 8.930 12.693 0.2748 0.5689 -0.5589 32070TIP3 H252785 11.649 8.915 12.785 -0.2193 -1.1342 -0.1725 32071TIP3 OH252786 2.556 9.634 10.531 0.0144 0.7990 0.4627 32071TIP3 H152787 2.469 9.617 10.567 -0.4566 0.4407 -0.8006 32071TIP3 H252788 2.612 9.567 10.570 -0.1251 1.3933 1.7400 32072TIP3 OH252789 7.582 1.859 1.163 0.1462 0.0148 -0.6303 32072TIP3 H152790 7.597 1.921 1.234 0.5575 -1.3304 0.5125 32072TIP3 H252791 7.669 1.833 1.134 -0.0161 -0.3230 -0.8276 32073TIP3 OH252792 3.102 4.142 2.700 0.1217 0.4289 -0.2966 32073TIP3 H152793 3.151 4.142 2.783 -1.5329 1.1297 0.7326 32073TIP3 H252794 3.054 4.060 2.701 0.3116 0.3133 -0.7063 32074TIP3 OH252795 0.897 10.648 3.329 0.7562 -0.4164 -0.2192 32074TIP3 H152796 0.877 10.570 3.381 2.7021 -0.9208 -0.1127 32074TIP3 H252797 0.970 10.689 3.375 -0.4747 1.7274 -0.0754 32075TIP3 OH252798 8.938 8.394 8.923 0.2468 -0.5837 0.5429 32075TIP3 H152799 8.922 8.321 8.983 -1.1952 -1.6474 -1.0401 32075TIP3 H252800 8.943 8.353 8.837 -1.8191 1.2750 -0.5505 32076TIP3 OH252801 2.033 4.015 11.234 -0.2920 0.0492 -0.3184 32076TIP3 H152802 2.068 4.074 11.301 -0.9290 0.6685 -0.5100 32076TIP3 H252803 1.941 4.004 11.258 -0.0252 -1.4631 0.1176 32077TIP3 OH252804 3.827 6.891 0.661 0.3840 0.2906 0.1289 32077TIP3 H152805 3.802 6.976 0.696 1.5764 0.8737 -0.4078 32077TIP3 H252806 3.921 6.896 0.648 0.5067 -1.1834 0.2731 32078TIP3 OH252807 7.544 5.519 2.182 -1.1049 0.3384 -0.6610 32078TIP3 H152808 7.550 5.444 2.124 2.8949 1.7910 -2.4761 32078TIP3 H252809 7.485 5.580 2.136 -1.2115 -0.1286 -1.1526 32079TIP3 OH252810 11.721 1.762 0.305 -0.1241 0.0810 0.4018 32079TIP3 H152811 11.689 1.672 0.303 -1.6909 0.5630 1.4160 32079TIP3 H252812 11.646 1.815 0.279 0.8780 1.0965 -0.5384 32080TIP3 OH252813 0.428 7.312 11.196 0.4978 -0.2444 -0.0273 32080TIP3 H152814 0.511 7.359 11.185 0.3859 0.4133 1.6201 32080TIP3 H252815 0.384 7.322 11.111 0.7950 2.0572 0.0111 32081TIP3 OH252816 10.421 3.300 1.656 -0.0065 -0.2379 0.6377 32081TIP3 H152817 10.457 3.385 1.630 -0.4073 0.1166 1.2220 32081TIP3 H252818 10.487 3.236 1.628 0.5570 0.3095 0.6960 32082TIP3 OH252819 1.849 4.010 10.977 -0.4528 0.3675 -0.2247 32082TIP3 H152820 1.798 4.043 11.051 -0.1554 0.5309 -0.0891 32082TIP3 H252821 1.874 4.089 10.928 0.2955 0.3501 0.1207 32083TIP3 OH252822 1.893 9.517 10.939 0.2637 0.0364 -0.3801 32083TIP3 H152823 1.867 9.466 10.863 -2.9319 0.6147 0.1696 32083TIP3 H252824 1.873 9.461 11.014 -2.0931 1.4911 0.1750 32084TIP3 OH252825 8.876 6.771 9.721 0.3173 -0.3316 -0.3211 32084TIP3 H152826 8.867 6.747 9.629 1.0151 -2.1792 0.0501 32084TIP3 H252827 8.791 6.809 9.744 -0.2114 -0.7774 -1.4613 32085TIP3 OH252828 9.754 11.352 9.953 0.3622 0.2185 0.1916 32085TIP3 H152829 9.742 11.447 9.955 -2.4527 0.3105 -4.5736 32085TIP3 H252830 9.672 11.317 9.990 1.5660 -0.5046 2.3480 32086TIP3 OH252831 1.538 7.459 11.366 -0.2047 0.7036 -0.2442 32086TIP3 H152832 1.519 7.498 11.451 0.0835 0.4486 -0.0618 32086TIP3 H252833 1.627 7.487 11.345 -0.5765 1.4553 -0.8534 32087TIP3 OH252834 3.241 6.803 1.861 0.1469 -0.3680 0.6703 32087TIP3 H152835 3.198 6.791 1.776 0.9465 0.4651 0.1295 32087TIP3 H252836 3.170 6.821 1.922 -0.3429 0.2589 -0.0674 32088TIP3 OH252837 10.145 10.791 2.976 0.5082 0.1450 -0.1449 32088TIP3 H152838 10.232 10.821 3.004 0.2685 0.5686 0.1586 32088TIP3 H252839 10.142 10.814 2.883 0.0713 1.7432 0.2303 32089TIP3 OH252840 11.641 1.994 8.820 0.3531 -0.2462 -0.0716 32089TIP3 H152841 11.599 1.913 8.791 0.5047 0.3942 -2.2424 32089TIP3 H252842 11.643 1.987 8.916 0.8860 -3.0403 -0.2015 32090TIP3 OH252843 1.218 4.232 2.682 0.2358 -0.2256 -0.2346 32090TIP3 H152844 1.247 4.320 2.704 0.9323 -0.7929 1.2379 32090TIP3 H252845 1.150 4.213 2.746 1.6476 -1.5772 0.9349 32091TIP3 OH252846 11.822 10.122 8.738 -0.2789 -0.1576 -0.0064 32091TIP3 H152847 11.899 10.168 8.773 -0.0066 -0.5736 -0.0466 32091TIP3 H252848 11.764 10.112 8.813 -0.6378 0.8390 -0.1411 32092TIP3 OH252849 9.610 8.687 2.614 0.3824 0.0934 -0.2430 32092TIP3 H152850 9.547 8.679 2.685 0.6277 -1.2396 -0.1312 32092TIP3 H252851 9.684 8.733 2.653 0.6674 -0.9506 0.5066 32093TIP3 OH252852 2.553 3.687 9.216 0.5639 -0.3112 0.0378 32093TIP3 H152853 2.610 3.763 9.219 -1.0368 1.1200 -2.3538 32093TIP3 H252854 2.514 3.682 9.303 -1.0314 3.0856 -0.3383 32094TIP3 OH252855 4.726 11.237 9.182 -0.1039 -0.6577 -0.5015 32094TIP3 H152856 4.702 11.190 9.102 -0.1706 -1.9341 0.2457 32094TIP3 H252857 4.643 11.249 9.228 0.2059 -2.0016 0.4556 32095TIP3 OH252858 11.477 8.317 0.535 -0.3344 -0.1386 0.1492 32095TIP3 H152859 11.514 8.397 0.497 -1.9746 0.9276 0.7072 32095TIP3 H252860 11.536 8.296 0.608 1.2148 -0.5990 -1.1620 32096TIP3 OH252861 0.400 7.304 9.328 -0.6042 -0.7621 -0.4878 32096TIP3 H152862 0.306 7.298 9.311 -0.7383 0.0112 -0.0449 32096TIP3 H252863 0.416 7.397 9.343 -0.0811 -1.0958 1.1976 32097TIP3 OH252864 11.298 7.569 4.235 -0.2142 -0.8113 0.2772 32097TIP3 H152865 11.329 7.660 4.237 0.4519 -1.0288 0.0701 32097TIP3 H252866 11.233 7.565 4.305 -0.7607 0.0000 -0.1564 32098TIP3 OH252867 0.768 10.811 0.255 -0.0824 -0.2843 0.1978 32098TIP3 H152868 0.739 10.887 0.206 -0.5657 0.9748 2.3333 32098TIP3 H252869 0.777 10.842 0.345 2.5507 -2.0066 0.6434 32099TIP3 OH252870 10.482 9.342 0.485 -0.1833 0.2729 0.1685 32099TIP3 H152871 10.524 9.382 0.410 1.1871 0.2499 0.8943 32099TIP3 H252872 10.468 9.414 0.547 -2.8335 0.6232 -0.6944 32100TIP3 OH252873 7.920 7.188 3.288 -0.3419 0.0842 -0.5019 32100TIP3 H152874 7.856 7.238 3.239 -0.5284 -0.8776 -1.2630 32100TIP3 H252875 7.874 7.161 3.368 -1.1473 -1.1768 -1.3476 32101TIP3 OH252876 3.143 8.346 1.789 -0.5709 0.6030 0.3042 32101TIP3 H152877 3.161 8.424 1.842 -1.1574 1.7368 -1.0872 32101TIP3 H252878 3.228 8.304 1.777 -0.2327 1.0680 0.9894 32102TIP3 OH252879 1.230 6.677 10.406 -0.5673 -0.6445 -0.1465 32102TIP3 H152880 1.148 6.725 10.396 0.1769 0.6525 -0.1863 32102TIP3 H252881 1.269 6.712 10.486 0.1679 -0.9094 -0.3817 32103TIP3 OH252882 4.718 3.726 4.460 -0.1659 -0.5972 -0.0835 32103TIP3 H152883 4.644 3.691 4.410 -0.3514 1.4359 -1.3287 32103TIP3 H252884 4.679 3.756 4.542 -0.5000 -0.7251 -0.1954 32104TIP3 OH252885 7.665 1.928 12.579 0.2681 0.8314 -0.6193 32104TIP3 H152886 7.728 1.995 12.551 1.2745 -0.8517 -2.6958 32104TIP3 H252887 7.643 1.880 12.498 -0.6283 -1.1397 0.7040 32105TIP3 OH252888 10.518 5.389 9.536 0.4665 0.0096 -0.2836 32105TIP3 H152889 10.542 5.306 9.577 -0.3507 0.1865 0.5634 32105TIP3 H252890 10.439 5.369 9.485 0.5887 0.1450 -0.5298 32106TIP3 OH252891 9.419 7.671 10.965 0.5457 -0.0996 -0.5509 32106TIP3 H152892 9.351 7.738 10.966 -0.1284 -0.6779 -3.0282 32106TIP3 H252893 9.501 7.721 10.965 0.0651 0.7366 -1.9057 32107TIP3 OH252894 2.253 8.045 2.505 -0.4104 0.2318 -0.5791 32107TIP3 H152895 2.195 8.011 2.573 0.0648 -1.1366 -0.8235 32107TIP3 H252896 2.194 8.080 2.438 -0.9212 0.0245 -0.2446 32108TIP3 OH252897 1.115 9.384 10.225 0.7263 -0.1503 0.1168 32108TIP3 H152898 1.044 9.339 10.179 0.3162 0.6238 -0.0370 32108TIP3 H252899 1.171 9.314 10.257 -1.7295 -1.0198 3.0335 32109TIP3 OH252900 2.125 9.288 9.904 -0.6152 0.0419 0.3113 32109TIP3 H152901 2.088 9.230 9.971 -2.2423 -0.8303 -1.2507 32109TIP3 H252902 2.048 9.328 9.863 0.1413 -1.3043 -2.6203 32110TIP3 OH252903 11.377 7.884 11.567 0.2016 -0.1932 0.3597 32110TIP3 H152904 11.284 7.903 11.582 0.1852 1.9554 -1.8739 32110TIP3 H252905 11.380 7.840 11.482 1.2910 1.0346 -0.2699 32111TIP3 OH252906 1.142 1.853 11.627 -0.3874 -0.0774 0.2918 32111TIP3 H152907 1.167 1.904 11.704 1.8181 0.5091 -0.7171 32111TIP3 H252908 1.212 1.788 11.617 -2.2590 -2.2525 0.5460 32112TIP3 OH252909 7.496 0.954 3.033 0.4506 0.5267 -0.1506 32112TIP3 H152910 7.453 0.947 2.948 1.5370 -0.7772 -0.6294 32112TIP3 H252911 7.548 1.034 3.028 1.0747 0.0831 -1.0041 32113TIP3 OH252912 9.845 6.918 2.461 0.1602 0.3221 -0.9819 32113TIP3 H152913 9.752 6.927 2.484 0.5798 1.5159 0.4043 32113TIP3 H252914 9.849 6.941 2.368 -0.8815 0.6079 -0.9740 32114TIP3 OH252915 0.064 7.269 11.055 -0.5254 0.1823 0.1312 32114TIP3 H152916 0.092 7.178 11.043 0.6942 0.3995 1.0762 32114TIP3 H252917 0.015 7.267 11.137 -0.9371 0.3004 -0.1088 32115TIP3 OH252918 11.369 9.859 2.814 -0.8649 -0.2658 -0.3068 32115TIP3 H152919 11.444 9.803 2.835 -2.0292 -1.3237 1.2457 32115TIP3 H252920 11.336 9.826 2.731 1.1728 1.1188 -1.7575 32116TIP3 OH252921 10.066 1.206 2.788 0.2533 -0.0630 0.6837 32116TIP3 H152922 10.011 1.132 2.815 -0.8042 -0.2637 -1.7457 32116TIP3 H252923 10.003 1.276 2.768 1.1643 1.0533 1.5807 32117TIP3 OH252924 4.183 5.741 10.117 0.2855 -0.1717 -0.1114 32117TIP3 H152925 4.128 5.720 10.041 -0.7893 -1.0047 0.8724 32117TIP3 H252926 4.180 5.837 10.122 -1.3757 -0.2003 0.1000 32118TIP3 OH252927 11.626 3.510 1.735 -0.0359 -0.1176 0.2367 32118TIP3 H152928 11.588 3.598 1.736 -0.6583 -0.3812 1.1987 32118TIP3 H252929 11.639 3.489 1.827 1.2683 -0.5566 -0.0325 32119TIP3 OH252930 9.351 0.640 12.123 -0.2648 -0.0756 -0.5374 32119TIP3 H152931 9.403 0.561 12.137 -1.2711 -1.0598 -2.0325 32119TIP3 H252932 9.310 0.657 12.208 -1.9469 -2.6359 -0.7228 32120TIP3 OH252933 8.564 5.665 12.447 0.7881 -0.4969 0.4403 32120TIP3 H152934 8.573 5.728 12.519 -1.4358 -0.1444 0.4976 32120TIP3 H252935 8.607 5.708 12.373 0.9007 0.2798 0.9396 32121TIP3 OH252936 2.825 4.091 9.453 -0.3262 0.2622 0.1712 32121TIP3 H152937 2.815 4.183 9.480 0.3704 0.3287 0.2274 32121TIP3 H252938 2.818 4.041 9.534 2.6048 0.5206 0.7053 32122TIP3 OH252939 3.846 1.965 0.667 -0.4547 0.6910 -0.4077 32122TIP3 H152940 3.890 2.040 0.707 1.5922 -0.5668 -0.1474 32122TIP3 H252941 3.846 1.898 0.735 -0.4699 -0.1828 -1.2431 32123TIP3 OH252942 4.397 3.466 4.545 -0.3562 -0.2893 0.3657 32123TIP3 H152943 4.420 3.555 4.518 -0.6495 0.3216 2.0222 32123TIP3 H252944 4.377 3.421 4.463 0.8851 0.8341 -0.6094 32124TIP3 OH252945 2.907 11.172 10.554 0.1767 0.4309 -0.2245 32124TIP3 H152946 2.992 11.130 10.566 0.6023 0.4407 -2.6023 32124TIP3 H252947 2.924 11.265 10.562 -0.2183 0.3400 2.2084 32125TIP3 OH252948 11.812 0.272 0.580 -0.4958 -0.0963 1.0531 32125TIP3 H152949 11.741 0.223 0.540 -1.0291 1.3725 0.1166 32125TIP3 H252950 11.770 0.351 0.615 0.5058 0.2650 1.4837 32126TIP3 OH252951 10.630 11.220 8.962 -0.2122 -0.6895 -0.7375 32126TIP3 H152952 10.706 11.276 8.977 -0.3730 -0.3977 -1.0104 32126TIP3 H252953 10.644 11.144 9.019 -1.5700 1.0561 2.0994 32127TIP3 OH252954 2.297 9.623 10.585 -0.0512 0.4973 0.3374 32127TIP3 H152955 2.214 9.623 10.634 0.3430 -0.1210 1.0323 32127TIP3 H252956 2.286 9.552 10.521 0.1895 -0.0330 0.8775 32128TIP3 OH252957 0.621 1.530 3.373 -0.3661 0.2333 0.3546 32128TIP3 H152958 0.677 1.595 3.414 -0.7678 1.0004 -0.2865 32128TIP3 H252959 0.658 1.446 3.399 1.7931 0.6957 -0.9811 32129TIP3 OH252960 1.869 9.697 2.595 0.1032 0.1527 0.3558 32129TIP3 H152961 1.872 9.604 2.573 -0.1958 0.1046 0.5151 32129TIP3 H252962 1.820 9.701 2.677 -1.0772 0.5651 -0.3427 32130TIP3 OH252963 10.978 2.242 3.395 0.3850 0.1273 0.0309 32130TIP3 H152964 11.052 2.181 3.402 1.4573 1.3643 -0.1860 32130TIP3 H252965 10.986 2.298 3.472 -1.5314 -0.9554 1.0932 32131TIP3 OH252966 7.419 7.555 8.658 -0.2113 0.1230 0.0344 32131TIP3 H152967 7.373 7.550 8.575 0.1464 0.7086 -0.2034 32131TIP3 H252968 7.467 7.638 8.654 -0.8604 0.5837 1.1616 32132TIP3 OH252969 3.336 0.581 12.409 0.6208 0.3934 1.1260 32132TIP3 H152970 3.318 0.618 12.322 0.1913 1.3460 1.6055 32132TIP3 H252971 3.255 0.535 12.432 0.2309 1.2955 1.5909 32133TIP3 OH252972 11.226 6.501 0.282 -0.0212 -0.2252 -0.3959 32133TIP3 H152973 11.283 6.459 0.347 0.2339 -0.9937 -1.0980 32133TIP3 H252974 11.286 6.553 0.229 0.3604 -2.2705 -2.1456 32134TIP3 OH252975 1.705 0.863 3.083 -0.3255 -0.1413 -0.4123 32134TIP3 H152976 1.684 0.806 3.010 0.8669 0.3507 -1.1710 32134TIP3 H252977 1.622 0.879 3.127 -0.9945 -0.7262 -1.4504 32135TIP3 OH252978 3.041 1.538 0.775 0.0482 -0.0336 -0.0897 32135TIP3 H152979 3.017 1.494 0.694 -0.4797 -1.6480 0.8895 32135TIP3 H252980 3.109 1.482 0.813 1.3882 1.4912 -0.1073 32136TIP3 OH252981 1.836 9.884 1.779 0.0890 -0.0260 -0.3499 32136TIP3 H152982 1.773 9.894 1.707 0.3219 -1.0557 -0.7104 32136TIP3 H252983 1.783 9.896 1.858 -0.7661 -1.7570 -0.6168 32137TIP3 OH252984 11.249 11.826 10.591 0.3013 -0.3639 -0.1436 32137TIP3 H152985 11.315 11.790 10.651 -0.4896 -1.9793 -0.1740 32137TIP3 H252986 11.286 11.812 10.504 0.5604 0.1085 -0.1125 32138TIP3 OH252987 9.852 9.969 1.580 0.4250 0.0417 -0.4418 32138TIP3 H152988 9.946 9.959 1.565 0.4480 0.9155 -0.9591 32138TIP3 H252989 9.812 9.894 1.537 0.9965 -1.5526 1.6011 32139TIP3 OH252990 0.777 9.446 11.055 -0.6973 -0.4182 -0.5182 32139TIP3 H152991 0.708 9.486 11.107 -0.0000 -0.2858 0.3162 32139TIP3 H252992 0.846 9.424 11.118 0.0391 -0.5203 -1.3384 32140TIP3 OH252993 4.024 5.715 10.740 -0.2720 -0.5716 0.1711 32140TIP3 H152994 4.046 5.719 10.647 0.4017 -0.3927 0.3303 32140TIP3 H252995 4.069 5.636 10.772 0.1685 -0.1925 0.5063 32141TIP3 OH252996 7.240 11.873 3.440 0.2533 0.6429 -0.2373 32141TIP3 H152997 7.227 11.813 3.366 0.5429 -0.5385 0.6301 32141TIP3 H252998 7.167 11.853 3.499 2.0970 -1.2489 1.5741 32142TIP3 OH252999 7.152 1.111 8.790 0.5827 0.6138 -0.2776 32142TIP3 H153000 7.156 1.021 8.821 0.3795 0.8019 0.3220 32142TIP3 H253001 7.240 1.129 8.756 0.5837 0.1503 -0.5187 32143TIP3 OH253002 8.851 11.260 10.998 0.0900 0.3703 -0.1236 32143TIP3 H153003 8.772 11.246 10.946 -0.0516 -0.4055 0.2792 32143TIP3 H253004 8.914 11.196 10.965 0.8730 1.5642 -1.0356 32144TIP3 OH253005 9.637 10.391 10.410 -0.1888 -0.1452 0.0012 32144TIP3 H153006 9.681 10.327 10.355 -0.2111 0.8122 -1.1873 32144TIP3 H253007 9.549 10.399 10.372 -0.7212 -0.5412 1.0951 32145TIP3 OH253008 9.706 10.236 11.682 0.1040 -0.4006 0.2876 32145TIP3 H153009 9.672 10.236 11.771 -1.0904 1.0850 -0.1150 32145TIP3 H253010 9.762 10.158 11.677 1.7759 0.4753 2.9036 32146TIP3 OH253011 6.398 11.239 12.690 0.0301 0.5347 0.6030 32146TIP3 H153012 6.399 11.273 12.779 0.4747 1.4734 0.2582 32146TIP3 H253013 6.333 11.169 12.691 -1.7312 2.0865 1.1055 32147TIP3 OH253014 3.773 1.836 2.630 0.4814 -0.1996 -0.2731 32147TIP3 H153015 3.861 1.824 2.666 0.8593 -1.6413 -1.5712 32147TIP3 H253016 3.759 1.931 2.632 1.1827 -0.1069 1.9292 32148TIP3 OH253017 9.554 9.692 8.990 0.4951 1.0156 0.2370 32148TIP3 H153018 9.553 9.785 9.012 1.1732 1.1609 -0.3032 32148TIP3 H253019 9.620 9.654 9.048 0.2441 0.8714 0.4320 32149TIP3 OH253020 8.957 2.389 1.284 -0.3634 0.4231 0.2634 32149TIP3 H153021 8.897 2.463 1.278 -0.9715 -0.1697 -1.8304 32149TIP3 H253022 8.904 2.313 1.257 0.5800 -0.5784 1.1331 32150TIP3 OH253023 10.811 0.714 12.383 0.1283 -0.0878 -0.0051 32150TIP3 H153024 10.812 0.657 12.306 1.9072 0.2208 -0.2565 32150TIP3 H253025 10.738 0.682 12.435 -2.5080 0.9921 -2.7317 32151TIP3 OH253026 1.184 4.589 7.772 0.4153 -0.4838 0.1315 32151TIP3 H153027 1.122 4.524 7.737 -1.0809 0.9252 0.0759 32151TIP3 H253028 1.245 4.537 7.823 0.3633 -2.1589 -1.3845 32152TIP3 OH253029 4.373 5.135 1.209 0.5482 -0.2480 0.3762 32152TIP3 H153030 4.299 5.155 1.267 -2.4162 -0.9587 -2.8363 32152TIP3 H253031 4.411 5.221 1.188 0.2358 0.1931 1.5536 32153TIP3 OH253032 7.481 8.170 10.954 -0.7336 -0.1850 -0.0386 32153TIP3 H153033 7.531 8.124 11.021 -2.5696 -1.7895 0.3216 32153TIP3 H253034 7.522 8.145 10.871 1.7290 2.0271 0.3667 32154TIP3 OH253035 1.995 11.203 3.312 0.5405 0.5367 0.1876 32154TIP3 H153036 1.982 11.186 3.406 0.8725 2.9600 0.7290 32154TIP3 H253037 1.933 11.272 3.291 0.0273 -0.4095 -1.5792 32155TIP3 OH253038 5.698 2.092 12.383 -0.2166 -0.2410 0.2623 32155TIP3 H153039 5.643 2.013 12.382 1.0301 -1.1321 0.2163 32155TIP3 H253040 5.779 2.066 12.340 -1.0025 2.0597 -2.9570 32156TIP3 OH253041 4.344 1.856 0.842 0.1168 -0.2846 0.5826 32156TIP3 H153042 4.388 1.804 0.775 -0.8860 0.0369 -0.3419 32156TIP3 H253043 4.413 1.876 0.905 1.3361 0.2776 -0.8707 32157TIP3 OH253044 4.539 0.252 1.729 0.2161 -0.1121 -0.3308 32157TIP3 H153045 4.634 0.243 1.717 0.5610 2.5023 -0.3246 32157TIP3 H253046 4.507 0.282 1.644 -0.5317 -0.5318 -0.2043 32158TIP3 OH253047 4.173 0.203 10.255 0.1669 0.4571 0.5518 32158TIP3 H153048 4.172 0.193 10.350 0.0049 -1.1531 0.4038 32158TIP3 H253049 4.241 0.143 10.225 -1.5353 -1.0515 -0.5255 32159TIP3 OH253050 10.859 3.069 12.114 0.3345 -0.1555 0.2486 32159TIP3 H153051 10.931 3.092 12.173 1.4712 -2.3811 -0.1554 32159TIP3 H253052 10.896 3.076 12.026 -0.2991 -0.2625 -0.0361 32160TIP3 OH253053 2.270 4.788 8.742 -0.1737 -0.2531 0.3167 32160TIP3 H153054 2.178 4.782 8.718 -0.2138 1.1834 0.0141 32160TIP3 H253055 2.315 4.807 8.660 0.1712 0.7039 0.7106 32161TIP3 OH253056 4.628 6.332 0.944 -0.3731 0.0096 -0.5318 32161TIP3 H153057 4.693 6.309 0.878 0.5893 2.1056 -0.3878 32161TIP3 H253058 4.671 6.315 1.028 -0.3662 0.4682 -0.4387 32162TIP3 OH253059 2.472 2.002 11.363 -0.6733 -0.0061 -0.3109 32162TIP3 H153060 2.554 2.039 11.330 -0.6378 1.4041 1.2311 32162TIP3 H253061 2.425 2.077 11.399 -0.8201 -1.3748 2.5734 32163TIP3 OH253062 3.940 0.480 8.977 0.2274 -0.6273 -0.5307 32163TIP3 H153063 3.913 0.531 9.053 0.4041 -1.7038 0.2789 32163TIP3 H253064 3.997 0.539 8.928 3.3486 -1.0451 2.1931 32164TIP3 OH253065 3.966 5.174 1.767 0.0446 0.1225 -0.0924 32164TIP3 H153066 3.965 5.087 1.728 0.9981 0.4650 -0.9067 32164TIP3 H253067 3.876 5.188 1.797 -0.7288 -0.1660 -2.1397 32165TIP3 OH253068 4.561 7.192 1.448 -0.8815 -0.2013 -0.3970 32165TIP3 H153069 4.646 7.230 1.471 -1.2250 1.4333 -1.6126 32165TIP3 H253070 4.565 7.102 1.481 0.7046 0.3125 0.9458 32166TIP3 OH253071 3.702 1.941 3.866 -0.0922 -0.0913 -0.5811 32166TIP3 H153072 3.618 1.930 3.910 0.1451 0.4130 0.0025 32166TIP3 H253073 3.766 1.944 3.936 0.1861 1.7360 -0.8699 32167TIP3 OH253074 4.485 1.678 10.854 0.5370 -0.1144 -0.2389 32167TIP3 H153075 4.456 1.762 10.890 -0.4012 -0.0619 -1.0827 32167TIP3 H253076 4.478 1.617 10.928 2.0772 0.6856 0.6372 32168TIP3 OH253077 0.197 4.956 12.580 -0.0927 0.1878 0.2546 32168TIP3 H153078 0.161 4.900 12.511 0.3475 0.1043 0.0931 32168TIP3 H253079 0.139 5.033 12.579 0.9116 0.9913 -1.4085 32169TIP3 OH253080 5.125 11.218 10.349 0.0100 0.3964 0.1539 32169TIP3 H153081 5.167 11.136 10.323 0.5012 0.6732 0.0784 32169TIP3 H253082 5.080 11.197 10.431 0.2687 0.0960 0.2192 32170TIP3 OH253083 0.220 3.057 8.518 0.2145 0.3811 0.1642 32170TIP3 H153084 0.266 2.995 8.574 1.1691 0.9705 0.0531 32170TIP3 H253085 0.142 3.010 8.488 -1.3132 0.6214 3.3907 32171TIP3 OH253086 7.144 8.702 1.218 0.1331 -0.3226 -0.3597 32171TIP3 H153087 7.214 8.637 1.210 0.1482 -0.5578 1.4440 32171TIP3 H253088 7.072 8.665 1.167 0.6289 -1.0659 -0.5387 32172TIP3 OH253089 5.951 11.046 12.604 -0.1806 0.2945 0.5233 32172TIP3 H153090 6.016 11.014 12.667 2.1769 -0.9483 -2.2716 32172TIP3 H253091 5.868 11.043 12.651 1.1503 -2.1988 3.0110 32173TIP3 OH253092 2.223 2.171 10.721 -0.2206 0.0179 -0.0500 32173TIP3 H153093 2.131 2.180 10.696 -0.3312 -1.1591 -0.1310 32173TIP3 H253094 2.271 2.170 10.639 -0.0600 1.2263 0.0123 32174TIP3 OH253095 5.782 10.902 9.195 -0.7202 -0.1973 -0.6918 32174TIP3 H153096 5.809 10.993 9.209 -0.9234 -0.0484 -1.2452 32174TIP3 H253097 5.687 10.906 9.189 -0.6759 -0.3380 -1.4936 32175TIP3 OH253098 2.492 6.791 2.435 0.3946 -0.0815 0.0963 32175TIP3 H153099 2.554 6.775 2.506 0.8855 0.7725 -0.1422 32175TIP3 H253100 2.416 6.830 2.478 0.2443 -0.5811 0.2985 32176TIP3 OH253101 1.905 3.310 10.446 0.4868 0.1986 -0.7919 32176TIP3 H153102 1.875 3.227 10.483 0.6272 0.2690 -0.5170 32176TIP3 H253103 1.826 3.363 10.439 0.4287 0.1146 -0.7752 32177TIP3 OH253104 2.789 4.773 11.580 -0.1305 -0.1986 -0.0048 32177TIP3 H153105 2.881 4.752 11.566 -0.2826 0.0106 -1.5536 32177TIP3 H253106 2.744 4.735 11.504 -1.2255 0.2613 0.3924 32178TIP3 OH253107 10.040 6.960 0.411 0.4179 -0.5872 0.2849 32178TIP3 H153108 10.039 7.039 0.465 -0.1416 -1.0155 0.9192 32178TIP3 H253109 10.082 6.894 0.466 -1.3791 -1.3980 0.7655 32179TIP3 OH253110 4.470 3.982 9.634 -0.2836 0.4189 -0.2265 32179TIP3 H153111 4.550 3.930 9.645 0.0656 1.0371 0.1602 32179TIP3 H253112 4.419 3.966 9.714 -0.6095 -0.0635 -0.5205 32180TIP3 OH253113 7.358 8.940 9.166 -0.3074 0.2391 -0.4188 32180TIP3 H153114 7.276 8.972 9.205 0.0199 1.4377 -0.6909 32180TIP3 H253115 7.399 9.018 9.129 0.7948 -0.4128 -0.5987 32181TIP3 OH253116 6.105 0.428 11.777 0.0814 -0.2477 0.0434 32181TIP3 H153117 6.069 0.441 11.689 0.4298 -0.8549 -0.1969 32181TIP3 H253118 6.048 0.479 11.834 -0.9739 -0.9443 -0.3668 32182TIP3 OH253119 1.503 0.263 9.388 -0.6205 0.6332 -0.2407 32182TIP3 H153120 1.424 0.314 9.409 0.3230 2.4610 -0.8454 32182TIP3 H253121 1.500 0.189 9.448 -2.3097 1.1650 0.4119 32183TIP3 OH253122 8.826 7.016 8.751 0.1565 0.6131 -0.4949 32183TIP3 H153123 8.882 6.944 8.779 0.0653 0.6528 -0.2093 32183TIP3 H253124 8.784 7.048 8.832 -0.0616 0.7662 -0.6650 32184TIP3 OH253125 6.845 5.580 11.772 0.0910 -0.6342 0.1394 32184TIP3 H153126 6.872 5.587 11.680 -2.2012 1.6307 -0.4909 32184TIP3 H253127 6.900 5.644 11.818 0.7490 -1.2598 0.2394 32185TIP3 OH253128 10.067 3.876 1.940 0.5585 -0.5007 0.9111 32185TIP3 H153129 10.091 3.784 1.928 -0.9595 -0.6750 -1.4660 32185TIP3 H253130 10.085 3.916 1.854 -2.5368 0.4817 0.6084 32186TIP3 OH253131 5.492 4.959 12.642 -0.1958 -0.4100 -0.0368 32186TIP3 H153132 5.459 5.004 12.719 -0.7881 0.2937 -0.6838 32186TIP3 H253133 5.414 4.918 12.603 0.1671 -1.1227 -0.0274 32187TIP3 OH253134 2.319 3.310 0.231 -0.6206 0.3364 0.3563 32187TIP3 H153135 2.363 3.250 0.171 -1.0491 -0.8518 1.1907 32187TIP3 H253136 2.243 3.262 0.262 -1.0846 1.3907 0.9109 32188TIP3 OH253137 1.320 4.724 11.867 -0.4643 0.2598 -0.1211 32188TIP3 H153138 1.355 4.791 11.926 -1.2457 1.3911 -0.9078 32188TIP3 H253139 1.313 4.768 11.782 0.8000 -1.3873 -1.1414 32189TIP3 OH253140 6.958 7.363 0.747 -0.2323 0.1882 -0.1829 32189TIP3 H153141 7.013 7.382 0.670 1.0322 -4.7060 -0.8513 32189TIP3 H253142 6.869 7.375 0.716 0.3087 0.5995 -1.6888 32190TIP3 OH253143 11.196 6.292 2.446 -0.1546 0.1196 -0.2801 32190TIP3 H153144 11.267 6.338 2.401 0.7040 1.8083 2.5126 32190TIP3 H253145 11.124 6.355 2.449 -0.7148 -0.5015 -0.5752 32191TIP3 OH253146 7.921 0.775 11.713 -0.1908 0.0731 -0.2611 32191TIP3 H153147 7.864 0.804 11.784 1.1688 -0.5189 1.1197 32191TIP3 H253148 7.873 0.704 11.671 0.4225 -2.0830 2.3958 32192TIP3 OH253149 5.030 5.600 3.193 0.4417 0.1899 0.6225 32192TIP3 H153150 5.038 5.602 3.098 -0.6594 2.9401 0.4828 32192TIP3 H253151 4.999 5.512 3.213 -0.9008 0.0424 -1.7522 32193TIP3 OH253152 9.993 10.671 12.614 0.4292 0.0978 0.5467 32193TIP3 H153153 9.969 10.591 12.660 -0.7250 0.5014 0.6658 32193TIP3 H253154 9.937 10.739 12.652 2.4815 1.3184 1.5812 32194TIP3 OH253155 10.779 7.670 0.982 0.6015 0.2417 0.2336 32194TIP3 H153156 10.776 7.575 0.971 1.4836 0.2624 -0.1706 32194TIP3 H253157 10.822 7.703 0.903 -0.3866 1.0487 0.0118 32195TIP3 OH253158 3.265 1.573 2.911 -0.1186 -0.5274 -0.5056 32195TIP3 H153159 3.265 1.513 2.836 0.8888 -1.2146 0.0185 32195TIP3 H253160 3.356 1.576 2.939 -0.7130 -1.7667 1.8468 32196TIP3 OH253161 4.738 3.920 10.896 0.6806 0.0087 -0.0017 32196TIP3 H153162 4.706 4.008 10.874 0.3708 -0.1329 -0.1268 32196TIP3 H253163 4.672 3.861 10.860 0.7952 -0.2702 0.2448 32197TIP3 OH253164 4.857 9.477 4.582 -0.1257 0.1080 0.4416 32197TIP3 H153165 4.894 9.390 4.598 2.0777 1.1070 1.0793 32197TIP3 H253166 4.788 9.486 4.647 1.6017 -0.0663 2.4083 32198TIP3 OH253167 7.778 3.205 12.619 -0.5563 0.2759 -0.6131 32198TIP3 H153168 7.827 3.286 12.633 0.8361 -0.6256 -0.0279 32198TIP3 H253169 7.705 3.231 12.563 -0.7557 2.1303 0.4102 32199TIP3 OH253170 2.100 10.441 11.867 -0.1936 0.1099 0.2132 32199TIP3 H153171 2.116 10.410 11.956 -2.8554 0.0662 0.7367 32199TIP3 H253172 2.110 10.536 11.873 -3.1355 0.4292 1.3009 32200TIP3 OH253173 3.954 10.642 9.115 0.7574 0.0201 -0.3507 32200TIP3 H153174 3.950 10.667 9.208 0.4364 1.6491 -0.7703 32200TIP3 H253175 3.931 10.549 9.114 0.1498 0.1212 1.1376 32201TIP3 OH253176 9.543 7.217 2.545 -0.2562 0.3786 -0.1451 32201TIP3 H153177 9.462 7.175 2.516 0.3769 -1.3690 0.4740 32201TIP3 H253178 9.543 7.207 2.640 1.9733 -2.3414 -0.2838 32202TIP3 OH253179 9.051 4.987 9.372 0.0073 0.3499 0.8963 32202TIP3 H153180 9.012 5.012 9.456 -1.5604 3.2485 -0.5504 32202TIP3 H253181 9.129 5.041 9.364 -0.2703 0.6568 0.1724 32203TIP3 OH253182 7.958 2.294 12.224 0.2864 -0.3966 -0.4924 32203TIP3 H153183 7.959 2.384 12.191 0.9481 -0.9391 -2.0180 32203TIP3 H253184 7.866 2.280 12.249 -0.2065 0.1307 -1.9013 32204TIP3 OH253185 10.388 4.547 1.461 -0.4155 1.5927 0.2112 32204TIP3 H153186 10.382 4.587 1.374 -0.6197 1.1221 0.0027 32204TIP3 H253187 10.478 4.514 1.465 -0.4963 1.3454 0.0520 32205TIP3 OH253188 7.521 7.653 4.262 -0.4911 -0.0683 0.1315 32205TIP3 H153189 7.464 7.718 4.303 -0.8755 0.2069 -0.8322 32205TIP3 H253190 7.588 7.705 4.217 -1.2021 -0.3124 -1.2281 32206TIP3 OH253191 10.401 11.811 3.286 0.2537 -0.8668 -0.5199 32206TIP3 H153192 10.393 11.903 3.314 0.7903 -0.4732 -1.5875 32206TIP3 H253193 10.310 11.782 3.272 -0.0202 -1.0403 1.4308 32207TIP3 OH253194 6.323 6.184 11.371 0.3940 0.4430 -0.0309 32207TIP3 H153195 6.238 6.192 11.414 1.4275 -0.5108 2.3855 32207TIP3 H253196 6.326 6.092 11.343 0.6537 0.4624 -0.0623 32208TIP3 OH253197 3.004 0.814 10.225 -0.2921 -0.0551 -0.6447 32208TIP3 H153198 2.974 0.898 10.260 -1.1571 -0.6155 0.0031 32208TIP3 H253199 3.095 0.807 10.254 0.2410 1.2654 -1.8651 32209TIP3 OH253200 3.848 5.895 3.863 -0.3534 -0.4466 0.6846 32209TIP3 H153201 3.821 5.906 3.954 0.1435 0.8177 0.7116 32209TIP3 H253202 3.929 5.946 3.856 -1.7413 1.7715 -1.0813 32210TIP3 OH253203 5.295 8.394 9.321 -0.0949 -0.1979 0.5590 32210TIP3 H153204 5.210 8.400 9.365 0.6106 -0.6771 2.0730 32210TIP3 H253205 5.334 8.480 9.332 -0.5130 0.1346 -0.4577 32211TIP3 OH253206 7.133 10.913 1.754 -0.1850 0.0108 -0.3797 32211TIP3 H153207 7.114 10.865 1.835 0.2825 -0.4026 -0.5152 32211TIP3 H253208 7.113 10.851 1.684 0.4919 -0.0177 -0.5548 32212TIP3 OH253209 8.391 1.443 1.705 0.2344 0.5755 -0.1358 32212TIP3 H153210 8.412 1.359 1.663 -0.9256 -0.6776 1.6785 32212TIP3 H253211 8.303 1.463 1.675 -0.0993 0.3297 0.6652 32213TIP3 OH253212 0.097 4.982 10.360 0.1370 0.1424 0.6301 32213TIP3 H153213 0.093 4.902 10.412 0.5977 1.0460 2.0998 32213TIP3 H253214 0.137 4.956 10.277 1.7425 -0.8555 1.6828 32214TIP3 OH253215 0.518 8.650 2.805 -0.2187 -0.2126 0.0287 32214TIP3 H153216 0.520 8.733 2.758 -0.1993 -0.7737 -0.9746 32214TIP3 H253217 0.579 8.662 2.878 -0.8223 0.9171 0.3646 32215TIP3 OH253218 9.389 11.012 8.934 -0.1437 0.0785 0.2886 32215TIP3 H153219 9.475 10.987 8.900 -1.4368 -1.3391 -2.1834 32215TIP3 H253220 9.370 10.946 9.002 -0.0694 -0.7476 -0.4787 32216TIP3 OH253221 1.949 4.798 12.303 0.1742 -0.4441 0.0791 32216TIP3 H153222 1.854 4.815 12.302 0.5550 2.0914 -1.8016 32216TIP3 H253223 1.987 4.874 12.347 1.3666 -1.5884 1.1072 32217TIP3 OH253224 9.376 0.298 12.814 -0.4034 -0.4611 -0.2815 32217TIP3 H153225 9.471 0.287 12.822 0.3150 2.1851 -3.3454 32217TIP3 H253226 9.350 0.234 12.747 0.1784 1.8852 -2.9154 32218TIP3 OH253227 4.225 9.598 10.380 -0.9635 0.0528 -0.0302 32218TIP3 H153228 4.230 9.512 10.423 -1.0901 -0.0071 -0.1371 32218TIP3 H253229 4.182 9.654 10.444 -1.4680 -0.1221 -0.2116 32219TIP3 OH253230 9.182 9.924 0.692 -0.0404 0.0726 -0.3757 32219TIP3 H153231 9.087 9.923 0.682 0.1259 -0.4068 -2.3000 32219TIP3 H253232 9.198 9.879 0.776 -1.4619 -0.6862 -0.4761 32220TIP3 OH253233 3.004 9.449 11.383 -0.0419 -0.6457 0.1228 32220TIP3 H153234 2.920 9.413 11.355 0.1933 -0.2739 -1.1273 32220TIP3 H253235 3.068 9.381 11.361 -0.0125 -0.9849 1.1986 32221TIP3 OH253236 3.159 8.834 10.993 0.3781 1.0636 -0.1751 32221TIP3 H153237 3.131 8.884 11.069 0.1306 0.2654 0.2673 32221TIP3 H253238 3.254 8.850 10.988 0.4214 1.0099 0.3860 32222TIP3 OH253239 10.256 6.755 10.188 -0.6203 -0.1503 -0.1815 32222TIP3 H153240 10.226 6.846 10.179 0.3276 0.1975 0.1122 32222TIP3 H253241 10.191 6.704 10.140 -0.7147 0.7602 -1.0532 32223TIP3 OH253242 5.773 11.509 10.972 -0.5046 0.6158 -0.6489 32223TIP3 H153243 5.775 11.599 10.938 0.3311 0.3510 -1.3169 32223TIP3 H253244 5.716 11.514 11.049 2.0214 2.4260 1.2868 32224TIP3 OH253245 10.035 8.904 3.549 -0.1590 -0.1290 0.1167 32224TIP3 H153246 10.025 8.995 3.519 -3.0081 0.4665 2.3295 32224TIP3 H253247 10.119 8.876 3.514 1.3038 3.6776 0.0653 32225TIP3 OH253248 11.030 4.043 11.463 0.5610 0.6531 -0.2793 32225TIP3 H153249 11.016 4.119 11.520 0.3745 -0.1168 0.7253 32225TIP3 H253250 11.115 4.060 11.422 1.0921 0.8378 0.8599 32226TIP3 OH253251 5.080 9.932 1.299 -0.0056 0.5578 -0.2235 32226TIP3 H153252 5.025 9.974 1.234 0.7959 -0.1100 -1.3634 32226TIP3 H253253 5.092 9.843 1.266 1.4792 0.5930 0.1635 32227TIP3 OH253254 5.270 3.584 11.512 -0.1675 -0.5139 0.3622 32227TIP3 H153255 5.219 3.665 11.511 -0.4047 -0.5147 3.1300 32227TIP3 H253256 5.210 3.518 11.546 0.8105 -1.1745 0.8713 32228TIP3 OH253257 9.700 4.341 1.548 0.4542 0.2975 0.2872 32228TIP3 H153258 9.760 4.274 1.517 0.9732 1.2873 -0.9240 32228TIP3 H253259 9.695 4.326 1.643 1.3997 -0.7567 0.1954 32229TIP3 OH253260 9.881 10.049 0.543 0.2127 -0.0628 0.4891 32229TIP3 H153261 9.943 10.110 0.504 0.2780 -0.3515 0.1440 32229TIP3 H253262 9.826 10.020 0.470 0.8027 -1.1622 0.4630 32230TIP3 OH253263 8.244 7.683 4.105 -0.2846 -0.0944 0.1711 32230TIP3 H153264 8.237 7.749 4.037 2.3310 -1.6543 -1.8072 32230TIP3 H253265 8.249 7.733 4.187 -0.6095 2.0063 -1.0291 32231TIP3 OH253266 8.908 1.959 9.238 0.0332 -0.1468 0.0224 32231TIP3 H153267 8.984 1.974 9.181 0.8546 -1.1650 0.8243 32231TIP3 H253268 8.914 2.029 9.303 1.3821 -1.2682 1.1810 32232TIP3 OH253269 5.340 2.612 8.821 0.0277 -0.1768 0.2122 32232TIP3 H153270 5.375 2.644 8.738 -1.2298 -1.9362 -1.0708 32232TIP3 H253271 5.411 2.558 8.857 0.2927 -0.0468 -0.1088 32233TIP3 OH253272 10.248 9.653 12.304 0.3851 0.3378 0.5896 32233TIP3 H153273 10.230 9.680 12.394 1.1963 -0.9493 1.1744 32233TIP3 H253274 10.165 9.620 12.271 -0.3965 2.5524 0.1723 32234TIP3 OH253275 10.551 11.394 2.123 -0.0021 0.1598 0.3330 32234TIP3 H153276 10.483 11.462 2.122 -0.4418 -0.2565 1.0829 32234TIP3 H253277 10.590 11.398 2.035 -0.7272 0.6694 0.0221 32235TIP3 OH253278 10.146 11.835 2.471 -0.0402 -0.1905 0.0242 32235TIP3 H153279 10.111 11.900 2.533 1.5927 0.3367 0.4735 32235TIP3 H253280 10.167 11.759 2.526 -1.6214 -1.0002 -0.4463 32236TIP3 OH253281 10.622 1.863 4.221 -0.1678 -0.0577 0.1874 32236TIP3 H153282 10.543 1.852 4.168 -0.4475 0.2155 0.5476 32236TIP3 H253283 10.603 1.937 4.278 1.0522 1.2853 -1.0501 32237TIP3 OH253284 9.659 8.297 12.752 0.2071 0.0516 0.8890 32237TIP3 H153285 9.683 8.388 12.771 0.1861 0.0051 1.1388 32237TIP3 H253286 9.737 8.246 12.774 0.8402 0.1770 -0.8912 32238TIP3 OH253287 2.257 10.123 10.105 0.0954 -0.7982 0.1863 32238TIP3 H153288 2.185 10.179 10.076 0.2847 -0.6445 0.0027 32238TIP3 H253289 2.277 10.068 10.029 -0.9212 -2.0128 0.7561 32239TIP3 OH253290 7.788 8.899 10.949 -0.3267 -0.0919 -0.1996 32239TIP3 H153291 7.707 8.940 10.977 -1.4155 -1.9599 -0.4427 32239TIP3 H253292 7.857 8.952 10.989 -1.6343 1.6753 -0.1903 32240TIP3 OH253293 8.199 5.800 10.983 -0.5294 0.2816 0.0988 32240TIP3 H153294 8.126 5.812 11.043 0.0584 -0.2985 0.9486 32240TIP3 H253295 8.213 5.887 10.945 -1.4204 0.4765 0.1874 32241TIP3 OH253296 1.228 0.578 12.163 0.5913 0.3461 -0.5365 32241TIP3 H153297 1.296 0.536 12.215 0.5917 1.0199 0.0173 32241TIP3 H253298 1.274 0.647 12.115 0.1587 1.3727 0.5015 32242TIP3 OH253299 5.573 1.842 9.633 -0.4943 0.2712 -0.0442 32242TIP3 H153300 5.545 1.788 9.707 -2.1346 -0.9141 -1.4331 32242TIP3 H253301 5.573 1.931 9.667 -1.0590 -0.2507 1.4276 32243TIP3 OH253302 6.044 8.638 10.637 -0.0099 0.5591 -0.0198 32243TIP3 H153303 6.049 8.620 10.731 -0.6699 -1.1851 -0.2875 32243TIP3 H253304 5.956 8.608 10.612 0.7196 -0.4850 -1.4644 32244TIP3 OH253305 2.751 11.122 0.149 -0.3484 -0.2094 -0.0203 32244TIP3 H153306 2.703 11.130 0.231 1.4448 0.0672 1.0368 32244TIP3 H253307 2.719 11.040 0.111 -1.5862 -0.0690 0.6771 32245TIP3 OH253308 5.177 0.396 3.753 0.4993 0.0345 -0.5235 32245TIP3 H153309 5.186 0.491 3.757 -1.4647 0.2364 1.7614 32245TIP3 H253310 5.161 0.370 3.844 -0.9964 -2.2243 -1.3394 32246TIP3 OH253311 9.428 7.333 9.720 -0.4260 0.1702 -0.3419 32246TIP3 H153312 9.335 7.344 9.743 -0.5319 -0.3990 -0.4785 32246TIP3 H253313 9.467 7.419 9.737 -1.0883 0.5685 -0.8057 32247TIP3 OH253314 10.259 9.622 1.576 0.3408 -0.0570 0.3072 32247TIP3 H153315 10.302 9.697 1.617 2.5355 -0.5823 -0.8825 32247TIP3 H253316 10.279 9.631 1.483 -1.6378 -0.7062 -0.2280 32248TIP3 OH253317 1.370 1.594 11.015 -0.1036 0.3418 -0.2803 32248TIP3 H153318 1.390 1.504 11.040 0.9001 0.1930 -1.5719 32248TIP3 H253319 1.296 1.586 10.955 0.2867 0.3349 -0.7632 32249TIP3 OH253320 5.117 10.072 11.071 -0.0513 -0.1512 0.6176 32249TIP3 H153321 5.032 10.102 11.103 -1.0853 -2.7063 0.5358 32249TIP3 H253322 5.147 10.009 11.136 0.5298 -1.1725 -0.5765 32250TIP3 OH253323 8.279 1.940 1.759 -0.3941 0.1197 0.2127 32250TIP3 H153324 8.359 1.889 1.777 0.1061 1.1283 0.9263 32250TIP3 H253325 8.209 1.875 1.759 0.5247 -0.9679 -1.4985 32251TIP3 OH253326 9.178 10.282 2.724 0.3589 -0.5862 0.1594 32251TIP3 H153327 9.170 10.313 2.633 -0.6470 0.1402 0.4647 32251TIP3 H253328 9.170 10.362 2.776 -0.9091 -1.1854 0.9372 32252TIP3 OH253329 8.985 11.806 3.083 -0.1115 -0.0076 -0.3202 32252TIP3 H153330 8.901 11.765 3.104 -0.2563 -0.6878 -2.0486 32252TIP3 H253331 9.048 11.733 3.081 0.2605 0.3087 -0.2717 32253TIP3 OH253332 2.182 3.228 1.152 0.7713 0.0573 -0.1771 32253TIP3 H153333 2.101 3.180 1.140 0.2085 1.2250 -1.3720 32253TIP3 H253334 2.169 3.310 1.104 3.2496 -0.4152 -1.8808 32254TIP3 OH253335 3.273 6.625 11.723 0.8321 0.1660 -0.0005 32254TIP3 H153336 3.326 6.598 11.798 1.8065 -1.7432 -1.2873 32254TIP3 H253337 3.196 6.568 11.726 1.6582 -1.1120 -1.2803 32255TIP3 OH253338 7.917 10.681 1.596 -0.1964 -0.2119 0.5496 32255TIP3 H153339 7.895 10.646 1.682 1.0270 -2.2391 0.1124 32255TIP3 H253340 8.000 10.638 1.573 -1.4390 -1.2865 -2.4605 32256TIP3 OH253341 5.976 8.251 4.731 0.0931 0.2318 -0.0223 32256TIP3 H153342 6.031 8.173 4.735 0.0917 0.2147 -0.3072 32256TIP3 H253343 6.038 8.324 4.721 0.0748 0.2341 -0.1172 32257TIP3 OH253344 4.109 7.904 9.723 -0.3732 0.2006 0.2575 32257TIP3 H153345 4.124 7.921 9.630 2.5053 -1.1283 0.3652 32257TIP3 H253346 4.059 7.823 9.725 1.0333 -0.7063 -0.1736 32258TIP3 OH253347 4.870 3.719 11.182 0.0181 -0.5645 0.2480 32258TIP3 H153348 4.842 3.698 11.271 0.6013 1.0893 0.8498 32258TIP3 H253349 4.965 3.716 11.184 0.0306 -1.1232 -0.4972 32259TIP3 OH253350 6.347 4.571 10.843 -0.2741 0.1458 -0.3850 32259TIP3 H153351 6.416 4.592 10.779 2.8930 -1.6347 2.1345 32259TIP3 H253352 6.353 4.476 10.853 -0.1994 0.3950 2.8928 32260TIP3 OH253353 10.804 1.654 12.113 0.0623 0.2798 0.2806 32260TIP3 H153354 10.820 1.748 12.113 2.4300 -0.0680 0.7315 32260TIP3 H253355 10.890 1.614 12.128 -0.6086 -2.0035 -1.2924 32261TIP3 OH253356 10.172 5.651 2.120 -0.3078 0.3262 0.0279 32261TIP3 H153357 10.257 5.687 2.148 0.9516 -1.2129 -1.5458 32261TIP3 H253358 10.132 5.722 2.069 -0.4636 1.4267 1.6151 32262TIP3 OH253359 6.097 3.568 12.392 -0.5198 -0.1143 0.1573 32262TIP3 H153360 6.172 3.512 12.376 1.4833 2.2014 0.8396 32262TIP3 H253361 6.081 3.562 12.486 1.3188 2.1634 0.7202 32263TIP3 OH253362 10.021 0.110 2.642 0.0350 -0.0190 -0.4956 32263TIP3 H153363 10.066 0.128 2.724 -0.3207 -0.8583 -0.0963 32263TIP3 H253364 10.049 0.180 2.582 -1.0051 1.5788 0.8187 32264TIP3 OH253365 4.847 3.483 3.663 0.1300 -0.7442 0.2205 32264TIP3 H153366 4.913 3.424 3.701 0.2673 0.3894 1.8390 32264TIP3 H253367 4.782 3.493 3.732 0.2828 1.2555 0.1304 32265TIP3 OH253368 7.224 5.607 11.650 0.1528 -0.7283 -0.2125 32265TIP3 H153369 7.243 5.523 11.691 -0.7350 -0.6370 0.4273 32265TIP3 H253370 7.296 5.622 11.589 1.9744 -0.4987 1.8682 32266TIP3 OH253371 0.339 0.947 12.570 0.1995 0.5624 0.0749 32266TIP3 H153372 0.373 1.033 12.547 -1.4086 1.4208 0.7891 32266TIP3 H253373 0.355 0.938 12.664 4.2295 -1.7821 -0.5920 32267TIP3 OH253374 4.521 10.992 11.717 -0.0395 0.8627 0.6641 32267TIP3 H153375 4.611 10.978 11.687 -1.1853 -2.5214 -1.7213 32267TIP3 H253376 4.477 11.035 11.644 -1.0616 -0.3243 0.5517 32268TIP3 OH253377 6.953 6.193 9.450 0.7082 0.2959 0.3304 32268TIP3 H153378 6.910 6.219 9.369 -0.6603 0.9893 1.2523 32268TIP3 H253379 6.914 6.248 9.518 0.8283 -1.2004 1.6808 32269TIP3 OH253380 9.433 1.781 3.474 0.4959 -0.3628 0.6414 32269TIP3 H153381 9.372 1.829 3.417 -0.0610 -1.8416 -0.0585 32269TIP3 H253382 9.459 1.845 3.541 -2.1400 0.2272 1.2142 32270TIP3 OH253383 11.097 4.999 3.474 1.1818 0.1816 0.0991 32270TIP3 H153384 11.064 4.944 3.403 -2.2667 0.6087 1.1654 32270TIP3 H253385 11.073 5.088 3.448 0.3100 0.3992 1.5242 32271TIP3 OH253386 3.952 6.584 10.642 -0.2754 0.4556 0.1067 32271TIP3 H153387 4.016 6.654 10.649 -1.1397 1.3439 -0.6505 32271TIP3 H253388 3.868 6.626 10.659 -0.6633 -0.7398 1.3569 32272TIP3 OH253389 9.438 10.152 3.584 -0.8643 0.1197 0.3048 32272TIP3 H153390 9.474 10.084 3.527 -0.9620 2.1071 -2.3135 32272TIP3 H253391 9.510 10.175 3.643 0.1376 -0.2086 -0.7640 32273TIP3 OH253392 10.119 6.281 12.754 -0.4457 -0.3214 -0.1212 32273TIP3 H153393 10.208 6.264 12.784 0.3237 0.6451 -1.7376 32273TIP3 H253394 10.072 6.199 12.771 1.5846 -2.0561 -2.1891 32274TIP3 OH253395 6.019 2.706 0.860 0.0830 0.3481 0.1974 32274TIP3 H153396 5.935 2.664 0.844 0.5067 -0.2928 -0.3861 32274TIP3 H253397 6.076 2.635 0.891 0.6850 0.5610 -0.3947 32275TIP3 OH253398 9.331 6.813 1.613 -1.1624 0.1916 0.0682 32275TIP3 H153399 9.276 6.877 1.567 0.8250 -0.3012 -3.3676 32275TIP3 H253400 9.299 6.728 1.583 -1.1119 -0.2757 1.2841 32276TIP3 OH253401 1.117 5.124 9.797 -0.0354 0.7267 0.1800 32276TIP3 H153402 1.172 5.082 9.731 -0.8976 0.1621 -0.2023 32276TIP3 H253403 1.027 5.103 9.770 -0.4930 2.5137 0.2008 32277TIP3 OH253404 3.411 11.172 5.215 0.2069 0.3655 -0.0700 32277TIP3 H153405 3.468 11.160 5.291 1.2365 0.0610 -0.8712 32277TIP3 H253406 3.394 11.266 5.212 1.5132 0.6128 -0.3929 32278TIP3 OH253407 2.949 5.230 10.011 0.2874 -0.2478 -0.0050 32278TIP3 H153408 2.862 5.267 10.023 0.1617 -0.5418 -0.0055 32278TIP3 H253409 2.935 5.135 10.008 0.3210 -0.2182 -2.3318 32279TIP3 OH253410 11.252 5.972 3.630 -0.4265 0.1270 0.1652 32279TIP3 H153411 11.326 5.975 3.692 -0.0314 -1.0191 -0.2410 32279TIP3 H253412 11.250 5.882 3.599 -0.3281 0.7813 -1.8529 32280TIP3 OH253413 9.835 9.317 10.603 -0.7352 -0.2200 -0.1743 32280TIP3 H153414 9.760 9.257 10.600 -0.8605 -0.0449 -1.4884 32280TIP3 H253415 9.904 9.268 10.647 -1.8709 -0.0597 1.8946 32281TIP3 OH253416 8.668 3.174 0.284 0.3128 0.3108 0.0157 32281TIP3 H153417 8.621 3.234 0.343 1.1137 1.2535 -0.2613 32281TIP3 H253418 8.604 3.107 0.262 -0.3470 0.5662 1.0641 32282TIP3 OH253419 2.585 8.247 0.544 -0.1996 -0.5688 -0.0459 32282TIP3 H153420 2.653 8.292 0.596 0.1567 0.0528 -1.0256 32282TIP3 H253421 2.633 8.206 0.473 -0.7459 -0.9918 -0.1721 32283TIP3 OH253422 7.098 8.043 0.389 -0.0971 -0.1860 0.6659 32283TIP3 H153423 7.049 8.125 0.391 0.5501 0.3209 -1.4636 32283TIP3 H253424 7.143 8.044 0.304 -0.0777 -2.7612 0.5704 32284TIP3 OH253425 10.840 0.428 10.316 -0.5952 -0.0575 -0.0071 32284TIP3 H153426 10.774 0.432 10.385 0.2739 -1.6410 0.9778 32284TIP3 H253427 10.806 0.362 10.255 -0.1507 -0.5319 0.2569 32285TIP3 OH253428 1.744 5.455 10.385 -0.0725 0.4982 -0.0986 32285TIP3 H153429 1.783 5.419 10.305 1.0860 1.0084 0.2072 32285TIP3 H253430 1.669 5.505 10.354 -1.1647 -1.3649 -0.6137 32286TIP3 OH253431 10.592 2.594 0.314 0.2016 0.4425 -0.1254 32286TIP3 H153432 10.616 2.501 0.315 0.2877 0.4617 -0.4038 32286TIP3 H253433 10.499 2.594 0.337 0.5062 0.3913 1.2220 32287TIP3 OH253434 6.704 7.376 4.659 -0.1153 0.4958 -0.0654 32287TIP3 H153435 6.646 7.425 4.601 -0.2216 0.5678 0.1002 32287TIP3 H253436 6.661 7.291 4.670 0.4964 0.0365 -1.0437 32288TIP3 OH253437 10.799 9.730 1.186 0.6772 -0.6218 0.2922 32288TIP3 H153438 10.875 9.787 1.196 0.5868 -0.1837 -1.3438 32288TIP3 H253439 10.760 9.728 1.274 0.4825 2.1278 0.3550 32289TIP3 OH253440 6.628 2.735 4.899 0.9125 -0.0044 -0.1596 32289TIP3 H153441 6.606 2.814 4.849 -0.4135 0.1203 0.5761 32289TIP3 H253442 6.708 2.759 4.946 -0.7181 1.8531 1.9343 32290TIP3 OH253443 4.029 1.224 11.169 -0.1755 0.2718 -0.3000 32290TIP3 H153444 3.957 1.182 11.217 0.1283 0.6133 0.4808 32290TIP3 H253445 3.986 1.273 11.099 -0.6662 0.0860 -0.1342 32291TIP3 OH253446 4.426 1.253 9.503 0.1942 -0.5542 0.6389 32291TIP3 H153447 4.513 1.278 9.473 -0.2350 0.5207 0.2492 32291TIP3 H253448 4.429 1.157 9.509 1.1034 -0.5946 -0.2660 32292TIP3 OH253449 8.661 8.939 12.092 0.0365 0.0175 0.0417 32292TIP3 H153450 8.598 8.950 12.163 -1.0600 1.0400 -1.0305 32292TIP3 H253451 8.741 8.909 12.135 -1.2058 -1.5128 1.4460 32293TIP3 OH253452 1.071 5.894 0.605 0.2102 0.1288 0.4559 32293TIP3 H153453 1.120 5.968 0.568 0.4787 0.3175 1.1695 32293TIP3 H253454 1.079 5.825 0.540 -1.0476 1.0941 -0.7956 32294TIP3 OH253455 3.014 8.742 12.648 -0.2789 0.4673 0.0819 32294TIP3 H153456 3.006 8.757 12.742 0.9014 2.1658 -0.0416 32294TIP3 H253457 2.945 8.795 12.609 1.4830 2.7753 -0.1410 32295TIP3 OH253458 4.199 9.437 0.082 0.1881 -0.2383 0.1077 32295TIP3 H153459 4.122 9.381 0.069 1.3082 -1.2631 -3.1024 32295TIP3 H253460 4.167 9.510 0.135 -1.9924 -2.5032 2.1779 32296TIP3 OH253461 6.225 11.653 10.350 0.3905 0.1374 -0.4987 32296TIP3 H153462 6.227 11.593 10.424 1.7572 1.2184 0.3960 32296TIP3 H253463 6.133 11.673 10.337 0.0818 -0.6201 0.4604 32297TIP3 OH253464 1.540 3.874 11.840 0.4625 -0.0984 0.1315 32297TIP3 H153465 1.632 3.889 11.863 1.0330 0.4749 -2.2379 32297TIP3 H253466 1.516 3.949 11.786 -1.8181 0.3591 1.6349 32298TIP3 OH253467 10.922 2.298 12.340 -0.2109 0.5836 -0.3093 32298TIP3 H153468 10.864 2.258 12.276 -1.7900 1.3271 0.6176 32298TIP3 H253469 10.904 2.252 12.421 1.1874 0.2003 -0.1893 32299TIP3 OH253470 4.240 9.552 0.441 -0.6262 -0.1854 0.0395 32299TIP3 H153471 4.208 9.594 0.361 0.3233 2.4207 0.9093 32299TIP3 H253472 4.333 9.538 0.425 -0.6912 -0.8575 0.2302 32300TIP3 OH253473 11.400 10.195 12.811 -0.3740 0.3177 0.5574 32300TIP3 H153474 11.428 10.106 12.788 -1.1659 -0.0697 1.0195 32300TIP3 H253475 11.385 10.238 12.727 0.4663 0.1658 0.3261 32301TIP3 OH253476 2.102 7.209 2.613 -0.1275 -0.4648 -0.2119 32301TIP3 H153477 2.008 7.194 2.612 -0.6289 2.2018 -0.1659 32301TIP3 H253478 2.120 7.257 2.532 1.9574 -4.2007 -2.2666 32302TIP3 OH253479 10.851 7.354 0.694 0.0071 0.0297 -0.0639 32302TIP3 H153480 10.814 7.271 0.725 0.2342 -0.3566 -0.8060 32302TIP3 H253481 10.775 7.411 0.685 -0.2041 -0.2256 0.0564 32303TIP3 OH253482 6.843 0.299 9.772 0.1249 -0.1962 -0.4901 32303TIP3 H153483 6.892 0.230 9.817 0.3889 -0.7950 -1.6499 32303TIP3 H253484 6.826 0.364 9.840 1.6848 -0.4175 0.1716 32304TIP3 OH253485 4.779 1.542 10.296 -0.1011 -0.1225 0.2978 32304TIP3 H153486 4.697 1.567 10.252 0.3267 1.1896 0.2087 32304TIP3 H253487 4.808 1.463 10.250 -0.1336 0.7054 -1.1686 32305TIP3 OH253488 4.264 2.075 11.710 -0.0441 0.6048 -0.1858 32305TIP3 H153489 4.180 2.066 11.757 -0.0064 -2.4879 -0.5296 32305TIP3 H253490 4.327 2.030 11.766 0.8021 0.3981 -1.2829 32306TIP3 OH253491 5.019 2.447 12.230 0.1036 -0.0252 -0.0992 32306TIP3 H153492 5.070 2.443 12.311 -1.0693 0.0056 0.6742 32306TIP3 H253493 4.981 2.360 12.221 -1.0840 0.4281 0.2921 32307TIP3 OH253494 8.439 7.269 1.371 0.2940 -0.3168 0.2297 32307TIP3 H153495 8.488 7.299 1.295 1.9448 0.2258 1.4571 32307TIP3 H253496 8.456 7.175 1.377 1.3372 -0.1107 0.7203 32308TIP3 OH253497 10.128 1.968 11.670 -0.3161 -0.3386 -0.2351 32308TIP3 H153498 10.208 1.918 11.686 -0.6832 -1.0874 -0.6794 32308TIP3 H253499 10.158 2.047 11.625 0.1030 -0.9697 -1.0988 32309TIP3 OH253500 3.307 2.832 12.060 0.2978 -0.0041 -0.0532 32309TIP3 H153501 3.326 2.926 12.069 1.0165 0.1547 -2.5050 32309TIP3 H253502 3.270 2.807 12.145 2.7931 1.8121 1.7458 32310TIP3 OH253503 6.642 1.374 8.018 0.2511 0.7134 0.0025 32310TIP3 H153504 6.651 1.296 8.072 1.3143 -0.6726 -2.0691 32310TIP3 H253505 6.731 1.408 8.011 0.1111 0.9227 -0.8091 32311TIP3 OH253506 2.881 7.211 10.676 -0.2061 -0.1758 0.8307 32311TIP3 H153507 2.925 7.138 10.719 0.1670 -0.2200 0.3936 32311TIP3 H253508 2.802 7.173 10.639 1.2419 -1.0199 -1.6649 32312TIP3 OH253509 10.236 11.147 11.230 0.0339 -0.3587 -0.2065 32312TIP3 H153510 10.235 11.240 11.252 -0.1973 -0.5441 0.5743 32312TIP3 H253511 10.209 11.145 11.138 -0.8438 0.2859 0.0181 32313TIP3 OH253512 1.465 0.716 9.766 0.0935 0.4169 0.0996 32313TIP3 H153513 1.395 0.752 9.711 -0.8091 -1.3750 0.0271 32313TIP3 H253514 1.457 0.764 9.848 -1.1113 0.3723 0.0270 32314TIP3 OH253515 10.723 11.664 12.563 0.1915 -0.8572 -0.1830 32314TIP3 H153516 10.647 11.624 12.604 0.2320 -1.5372 -0.7647 32314TIP3 H253517 10.711 11.758 12.577 -1.2984 -0.8708 -1.2031 32315TIP3 OH253518 2.753 2.665 3.679 0.8816 0.0091 0.0552 32315TIP3 H153519 2.756 2.572 3.657 -0.7798 -0.1489 0.3664 32315TIP3 H253520 2.698 2.669 3.757 2.5668 1.0665 1.2519 32316TIP3 OH253521 7.022 5.383 4.941 -0.2147 0.0255 0.1933 32316TIP3 H153522 6.972 5.457 4.907 0.7869 0.4986 -0.2526 32316TIP3 H253523 7.059 5.414 5.023 -0.3098 -0.2013 0.3257 32317TIP3 OH253524 4.677 5.590 2.565 0.0973 0.3798 0.1192 32317TIP3 H153525 4.730 5.517 2.597 -2.6043 -1.2129 1.3535 32317TIP3 H253526 4.740 5.659 2.544 2.6429 -1.6350 0.6697 32318TIP3 OH253527 5.847 8.931 3.305 -0.7625 -0.0448 0.1754 32318TIP3 H153528 5.839 8.997 3.374 -1.0713 0.3476 -0.2299 32318TIP3 H253529 5.941 8.916 3.297 -0.6121 1.1045 -0.4298 32319TIP3 OH253530 4.295 4.337 3.306 -0.2984 -0.2884 0.2609 32319TIP3 H153531 4.384 4.338 3.342 0.4913 -2.1515 -1.4302 32319TIP3 H253532 4.276 4.244 3.293 -3.1580 -0.0511 2.0002 32320TIP3 OH253533 2.401 10.836 9.291 0.5213 -0.3292 0.3366 32320TIP3 H153534 2.347 10.912 9.271 -0.2942 -0.9476 0.0778 32320TIP3 H253535 2.410 10.837 9.386 -0.9005 -0.8045 0.5085 32321TIP3 OH253536 6.924 8.903 2.856 0.2277 -0.2960 -0.1380 32321TIP3 H153537 6.898 8.814 2.831 1.8565 -0.3138 -2.0437 32321TIP3 H253538 6.887 8.959 2.788 -0.0945 0.4132 0.5987 32322TIP3 OH253539 1.729 11.101 9.683 0.5753 0.8604 0.3171 32322TIP3 H153540 1.761 11.016 9.654 0.2369 0.7396 0.2851 32322TIP3 H253541 1.676 11.081 9.761 -1.0992 0.8003 -0.7889 32323TIP3 OH253542 1.785 5.562 12.641 0.8167 0.1649 0.0616 32323TIP3 H153543 1.740 5.585 12.560 -0.7373 -0.8788 0.5901 32323TIP3 H253544 1.715 5.548 12.704 1.9437 -0.4775 1.2096 32324TIP3 OH253545 8.316 9.112 12.119 -0.2722 -0.1869 -0.2852 32324TIP3 H153546 8.379 9.113 12.192 -0.8198 -0.8350 0.2115 32324TIP3 H253547 8.236 9.150 12.156 -1.0457 -1.9588 -0.0695 32325TIP3 OH253548 4.117 1.925 1.050 -0.0963 0.3725 0.5738 32325TIP3 H153549 4.160 1.912 0.965 0.5126 -1.8470 1.1539 32325TIP3 H253550 4.024 1.927 1.029 0.1017 2.0577 -0.3433 32326TIP3 OH253551 11.542 9.705 1.510 0.3231 -0.8747 -0.0537 32326TIP3 H153552 11.500 9.790 1.523 0.2694 -0.7846 -0.7779 32326TIP3 H253553 11.606 9.699 1.581 0.7485 0.0399 -0.3361 32327TIP3 OH253554 3.924 6.658 11.686 -0.0658 -0.0861 0.7689 32327TIP3 H153555 3.865 6.730 11.708 0.9711 1.2866 -0.6620 32327TIP3 H253556 3.987 6.697 11.625 1.6053 -1.7740 1.3153 32328TIP3 OH253557 5.995 1.354 11.441 -0.1373 0.0131 0.0241 32328TIP3 H153558 6.059 1.387 11.504 -0.0094 0.8086 -0.5064 32328TIP3 H253559 5.946 1.432 11.413 0.4569 -0.1503 -1.5787 32329TIP3 OH253560 6.933 0.218 11.404 0.3090 0.1888 -0.0542 32329TIP3 H153561 6.926 0.238 11.498 0.9516 0.6947 -0.1065 32329TIP3 H253562 6.980 0.134 11.402 -1.1662 -0.6689 0.1198 32330TIP3 OH253563 4.493 3.202 0.751 -0.0471 0.0945 -0.0232 32330TIP3 H153564 4.556 3.214 0.822 -1.4240 1.6340 1.0504 32330TIP3 H253565 4.441 3.126 0.777 -1.4329 1.4515 1.4301 32331TIP3 OH253566 11.776 11.641 2.083 -1.0299 -0.5956 0.2041 32331TIP3 H153567 11.775 11.549 2.058 -0.0660 -0.9221 1.2467 32331TIP3 H253568 11.804 11.687 2.004 0.7697 -1.4630 0.2855 32332TIP3 OH253569 9.370 11.037 4.075 0.2942 0.7352 -0.1855 32332TIP3 H153570 9.355 10.947 4.102 -1.3878 0.0260 -3.0539 32332TIP3 H253571 9.285 11.080 4.085 0.1905 1.0346 -1.9666 32333TIP3 OH253572 10.913 9.332 9.070 -0.1321 -0.0150 -0.4295 32333TIP3 H153573 10.988 9.273 9.073 0.1218 0.3107 -0.4099 32333TIP3 H253574 10.951 9.420 9.071 -0.5149 0.1513 -0.2732 32334TIP3 OH253575 2.600 8.903 12.217 0.7166 0.8505 -0.2485 32334TIP3 H153576 2.522 8.943 12.179 -0.4709 -0.0858 1.0652 32334TIP3 H253577 2.626 8.836 12.154 -1.8263 -1.3871 0.8758 32335TIP3 OH253578 2.688 6.615 12.601 0.4758 -0.4847 -0.2528 32335TIP3 H153579 2.685 6.702 12.561 1.1437 -0.6066 -0.5681 32335TIP3 H253580 2.735 6.561 12.538 1.0638 -0.8099 0.4611 32336TIP3 OH253581 1.153 2.031 11.859 -0.5948 0.0665 -0.2018 32336TIP3 H153582 1.208 1.996 11.929 -1.8117 -0.9783 0.2680 32336TIP3 H253583 1.152 2.126 11.874 -0.6882 -0.1200 1.0931 32337TIP3 OH253584 8.939 4.729 12.110 -0.7250 0.4763 0.5113 32337TIP3 H153585 8.983 4.649 12.138 0.6991 0.5070 -1.4742 32337TIP3 H253586 8.855 4.699 12.076 0.4942 -0.4621 -1.8413 32338TIP3 OH253587 7.050 7.748 8.716 0.1271 0.0360 -0.2192 32338TIP3 H153588 7.108 7.799 8.659 -0.8668 -0.9708 -2.2462 32338TIP3 H253589 7.106 7.718 8.787 2.1909 -0.9824 -2.1443 32339TIP3 OH253590 2.640 5.188 9.538 0.7557 -0.1164 -0.4111 32339TIP3 H153591 2.562 5.149 9.499 0.2918 -1.8331 2.0180 32339TIP3 H253592 2.657 5.265 9.485 -0.1623 -1.8892 -3.5354 32340TIP3 OH253593 9.524 3.876 12.502 0.1974 0.1124 0.0045 32340TIP3 H153594 9.610 3.917 12.498 -0.1948 1.1706 1.4338 32340TIP3 H253595 9.497 3.886 12.593 -1.1001 -0.9281 -0.2297 32341TIP3 OH253596 4.737 2.917 8.447 0.5574 0.0247 -1.1038 32341TIP3 H153597 4.770 2.841 8.494 0.8429 0.1027 -1.1747 32341TIP3 H253598 4.792 2.922 8.368 0.5259 0.2876 -1.1108 32342TIP3 OH253599 6.711 9.299 10.441 -0.7664 0.1810 -0.2846 32342TIP3 H153600 6.712 9.204 10.432 -0.9153 0.3417 -2.2228 32342TIP3 H253601 6.770 9.317 10.514 -0.6843 -1.3830 0.0529 32343TIP3 OH253602 3.022 4.212 1.547 -0.0354 -0.1253 0.3816 32343TIP3 H153603 3.041 4.290 1.494 0.8235 -1.8667 -2.0429 32343TIP3 H253604 3.060 4.231 1.633 -1.4101 2.7961 0.4733 32344TIP3 OH253605 11.930 11.174 8.449 -0.1906 -0.2783 0.5119 32344TIP3 H153606 11.874 11.241 8.411 -1.0727 -0.7560 0.9459 32344TIP3 H253607 11.921 11.099 8.389 -0.7504 -0.6693 1.0696 32345TIP3 OH253608 7.171 1.468 1.597 -0.0715 0.4152 -0.4531 32345TIP3 H153609 7.077 1.482 1.610 -0.0291 1.5480 -1.2198 32345TIP3 H253610 7.180 1.375 1.579 -1.3402 0.6674 -2.6529 32346TIP3 OH253611 9.549 8.566 1.592 0.3717 0.8573 0.4705 32346TIP3 H153612 9.500 8.485 1.604 0.0815 1.3977 3.8497 32346TIP3 H253613 9.631 8.538 1.551 0.2245 -1.1307 1.4002 32347TIP3 OH253614 11.341 5.272 11.492 0.2043 -0.0380 0.1633 32347TIP3 H153615 11.417 5.266 11.549 0.0688 -0.9069 0.2652 32347TIP3 H253616 11.271 5.305 11.549 0.6905 1.6257 -0.1351 32348TIP3 OH253617 11.610 11.042 9.910 -0.1246 0.1170 -0.1634 32348TIP3 H153618 11.617 10.974 9.976 0.3195 -0.4053 -0.7341 32348TIP3 H253619 11.690 11.033 9.858 0.6403 2.0033 0.6188 32349TIP3 OH253620 0.489 7.768 2.066 0.4394 0.2883 -0.4334 32349TIP3 H153621 0.445 7.853 2.061 0.5226 0.3162 -0.7535 32349TIP3 H253622 0.516 7.759 2.157 -1.4661 -0.3490 0.1245 32350TIP3 OH253623 4.978 6.304 12.764 -0.3492 -0.0320 0.3605 32350TIP3 H153624 5.002 6.262 12.847 0.5210 -0.1297 0.0670 32350TIP3 H253625 5.043 6.273 12.702 -1.2808 -0.3335 -0.4806 32351TIP3 OH253626 2.995 9.685 4.378 0.3931 0.4983 -0.1736 32351TIP3 H153627 2.991 9.721 4.289 1.5162 1.8616 0.2773 32351TIP3 H253628 3.074 9.632 4.379 0.5221 0.6921 0.0738 32352TIP3 OH253629 7.427 5.547 3.179 0.8983 -0.5090 0.2712 32352TIP3 H153630 7.498 5.598 3.217 -0.3282 0.7896 0.9314 32352TIP3 H253631 7.394 5.495 3.252 1.4816 -1.4955 -0.1556 32353TIP3 OH253632 11.444 10.693 2.299 -0.3843 0.2166 0.4073 32353TIP3 H153633 11.427 10.779 2.258 0.1925 0.4664 0.6885 32353TIP3 H253634 11.474 10.638 2.227 0.0238 0.4797 0.3728 32354TIP3 OH253635 4.881 8.812 4.833 0.5305 0.7593 0.0103 32354TIP3 H153636 4.946 8.742 4.838 -0.4397 -0.1148 0.7118 32354TIP3 H253637 4.933 8.891 4.821 1.6873 0.0001 -0.1879 32355TIP3 OH253638 6.559 6.606 8.610 0.4385 0.5184 0.6714 32355TIP3 H153639 6.569 6.573 8.699 0.2839 -0.3905 0.3617 32355TIP3 H253640 6.467 6.630 8.603 0.3465 0.1654 0.6249 32356TIP3 OH253641 6.462 4.293 11.168 0.4106 -0.0396 0.3039 32356TIP3 H153642 6.530 4.246 11.120 -0.7320 -0.1504 -1.3024 32356TIP3 H253643 6.405 4.329 11.100 0.8432 3.1629 1.4201 32357TIP3 OH253644 10.132 9.709 10.173 -0.3761 0.1344 0.0515 32357TIP3 H153645 10.135 9.625 10.128 0.0052 0.3041 -0.2464 32357TIP3 H253646 10.213 9.753 10.147 0.1400 0.0055 1.3674 32358TIP3 OH253647 6.617 8.209 9.780 -0.2535 -0.0984 -0.4657 32358TIP3 H153648 6.620 8.260 9.699 0.7557 -1.9088 -1.6268 32358TIP3 H253649 6.706 8.211 9.814 -0.4416 -0.2299 0.0519 32359TIP3 OH253650 11.148 4.637 4.110 0.5641 -0.1703 0.6621 32359TIP3 H153651 11.185 4.602 4.192 -0.3239 1.0523 1.6232 32359TIP3 H253652 11.081 4.699 4.139 0.5073 0.5869 -1.0073 32360TIP3 OH253653 2.668 5.679 11.636 -0.0593 -0.1232 0.8833 32360TIP3 H153654 2.682 5.633 11.553 -0.6783 0.9219 0.1649 32360TIP3 H253655 2.592 5.736 11.618 0.7411 1.2382 1.6823 32361TIP3 OH253656 9.026 3.169 10.940 0.1613 -0.1259 0.0925 32361TIP3 H153657 9.036 3.075 10.926 1.6518 -0.2432 1.6102 32361TIP3 H253658 8.959 3.195 10.877 1.6460 -1.6926 -2.3414 32362TIP3 OH253659 5.731 8.774 9.244 0.0462 0.2229 -0.2624 32362TIP3 H153660 5.686 8.745 9.323 -0.5986 -1.9126 -1.3234 32362TIP3 H253661 5.678 8.846 9.210 0.1250 0.9003 1.0253 32363TIP3 OH253662 3.291 10.129 12.911 0.2676 -0.5651 -0.0693 32363TIP3 H153663 3.245 10.203 12.872 0.1099 -0.1600 0.8722 32363TIP3 H253664 3.236 10.101 12.983 0.0964 -1.9052 -0.6806 32364TIP3 OH253665 4.708 1.053 2.590 0.1728 0.4217 0.3025 32364TIP3 H153666 4.678 1.037 2.500 0.4981 -0.6159 0.3589 32364TIP3 H253667 4.634 1.026 2.645 1.0393 -1.9174 0.4332 32365TIP3 OH253668 7.918 5.071 1.822 -0.0227 0.1844 0.0973 32365TIP3 H153669 7.896 4.990 1.777 -0.7695 -0.0998 0.9281 32365TIP3 H253670 7.837 5.123 1.818 0.2800 0.6576 0.0480 32366TIP3 OH253671 1.097 2.462 2.813 -0.0077 -0.7831 -0.2821 32366TIP3 H153672 1.138 2.532 2.864 -1.7780 -0.2292 0.4490 32366TIP3 H253673 1.111 2.383 2.866 0.3858 -0.6610 -0.1993 32367TIP3 OH253674 11.739 9.946 2.362 0.1759 0.2121 0.1537 32367TIP3 H153675 11.744 9.865 2.412 -1.5667 -0.4655 -0.6834 32367TIP3 H253676 11.647 9.971 2.365 -1.0697 -2.0117 -5.7392 32368TIP3 OH253677 0.014 2.624 12.859 0.2600 -0.4448 0.0243 32368TIP3 H153678 0.038 2.567 12.786 1.8208 0.5511 -0.2883 32368TIP3 H253679 0.094 2.631 12.911 -0.0410 1.0372 0.3246 32369TIP3 OH253680 8.857 3.364 12.233 0.2394 -0.0020 0.0945 32369TIP3 H153681 8.832 3.307 12.306 2.7459 -1.0321 0.2305 32369TIP3 H253682 8.881 3.305 12.163 0.1347 0.9640 -0.7812 32370TIP3 OH253683 7.860 0.551 1.125 -0.4682 -0.2259 -0.2487 32370TIP3 H153684 7.880 0.466 1.164 1.0950 0.0328 -0.4363 32370TIP3 H253685 7.807 0.596 1.191 -0.1805 -0.8420 0.4109 32371TIP3 OH253686 7.027 8.254 0.911 0.4720 0.3267 0.8512 32371TIP3 H153687 7.105 8.249 0.855 0.3272 -0.7767 0.7272 32371TIP3 H253688 7.061 8.245 1.000 0.5065 -0.1346 0.7981 32372TIP3 OH253689 0.841 6.525 10.433 -0.3253 -0.1725 0.2954 32372TIP3 H153690 0.797 6.501 10.351 0.0717 -1.1775 0.3623 32372TIP3 H253691 0.924 6.564 10.405 -1.3497 2.0698 0.1566 32373TIP3 OH253692 5.378 1.939 0.589 -0.5231 -0.1935 -0.2293 32373TIP3 H153693 5.439 1.959 0.518 1.0839 0.8322 1.3695 32373TIP3 H253694 5.350 2.024 0.621 -1.2522 -0.6440 0.3617 32374TIP3 OH253695 1.139 6.792 12.037 0.6344 0.1909 -0.2929 32374TIP3 H153696 1.197 6.730 11.993 1.7813 0.8918 0.1511 32374TIP3 H253697 1.187 6.816 12.117 0.6567 2.2660 -0.8523 32375TIP3 OH253698 11.505 8.360 1.626 0.7342 0.3575 0.4345 32375TIP3 H153699 11.531 8.424 1.560 -0.3568 -0.5254 -0.9141 32375TIP3 H253700 11.415 8.386 1.650 0.1281 -0.8795 -0.4347 32376TIP3 OH253701 10.832 3.859 1.424 0.2769 -0.2260 0.0525 32376TIP3 H153702 10.914 3.904 1.407 -0.0052 0.1983 -0.2186 32376TIP3 H253703 10.781 3.871 1.343 -0.8918 1.3771 0.9504 32377TIP3 OH253704 3.142 0.657 12.787 -0.5964 -0.3020 -0.1344 32377TIP3 H153705 3.210 0.722 12.767 -0.3439 -0.3705 0.4660 32377TIP3 H253706 3.173 0.615 12.867 -1.2280 -0.5058 0.0059 32378TIP3 OH253707 6.940 11.835 0.438 -0.3407 -0.0332 -0.6805 32378TIP3 H153708 7.010 11.779 0.469 0.9089 0.1252 -2.9863 32378TIP3 H253709 6.919 11.801 0.351 -2.3143 0.6682 -0.5293 32379TIP3 OH253710 9.798 8.126 0.478 0.1803 0.1330 -0.3779 32379TIP3 H153711 9.730 8.145 0.542 0.0546 0.2763 -0.5519 32379TIP3 H253712 9.800 8.030 0.473 0.6246 0.0969 0.2983 32380TIP3 OH253713 6.578 4.617 3.693 0.7942 0.4172 0.5615 32380TIP3 H153714 6.582 4.706 3.660 -1.8772 0.3106 -0.2864 32380TIP3 H253715 6.621 4.564 3.626 0.5235 0.8508 0.0405 32381TIP3 OH253716 11.667 2.884 2.869 0.2107 -0.0882 -0.2115 32381TIP3 H153717 11.697 2.845 2.787 -1.3934 -0.4045 -0.6850 32381TIP3 H253718 11.645 2.809 2.924 -0.1121 0.1394 -0.0319 32382TIP3 OH253719 6.286 4.775 11.636 -0.0286 0.1462 0.0690 32382TIP3 H153720 6.333 4.701 11.597 -0.6234 -0.5221 0.5992 32382TIP3 H253721 6.350 4.846 11.636 0.8902 -0.6531 0.4795 32383TIP3 OH253722 8.945 10.716 11.597 -0.0126 -0.0918 -0.0975 32383TIP3 H153723 8.954 10.800 11.642 -1.7499 2.1921 -3.4992 32383TIP3 H253724 9.029 10.703 11.554 -0.1829 0.7267 -0.7116 32384TIP3 OH253725 6.593 10.371 12.277 0.2361 0.7949 -0.3369 32384TIP3 H153726 6.596 10.280 12.248 -3.8591 0.6857 -0.9230 32384TIP3 H253727 6.669 10.380 12.334 1.1639 -2.7672 -0.7777 32385TIP3 OH253728 10.359 4.919 0.442 -0.2558 -0.0058 0.2289 32385TIP3 H153729 10.398 4.852 0.387 -3.3795 0.3851 -2.8311 32385TIP3 H253730 10.369 5.000 0.392 -0.6895 0.9286 1.5993 32386TIP3 OH253731 3.922 10.676 9.378 -0.2255 -0.2846 -0.5311 32386TIP3 H153732 3.831 10.668 9.406 0.0042 -0.0789 0.3018 32386TIP3 H253733 3.972 10.687 9.460 0.3980 0.9765 -1.0566 32387TIP3 OH253734 11.621 0.092 0.472 -0.7225 0.2199 -0.0056 32387TIP3 H153735 11.560 0.133 0.411 -1.0795 1.3047 1.0370 32387TIP3 H253736 11.698 0.071 0.419 -2.4557 -2.4974 -1.6955 32388TIP3 OH253737 3.576 3.541 11.206 -0.4860 0.3709 -0.2534 32388TIP3 H153738 3.623 3.519 11.126 -1.2067 0.0987 -0.6018 32388TIP3 H253739 3.518 3.613 11.181 0.0737 1.0312 0.2929 32389TIP3 OH253740 7.408 7.010 0.275 0.0186 -0.1294 -0.0065 32389TIP3 H153741 7.376 7.093 0.240 -1.6224 -0.7154 0.0261 32389TIP3 H253742 7.329 6.959 0.293 0.9883 -1.7677 -0.1779 32390TIP3 OH253743 10.779 8.514 12.681 -0.1159 -0.0254 -0.2490 32390TIP3 H153744 10.688 8.521 12.652 -0.1309 1.5766 0.0947 32390TIP3 H253745 10.831 8.531 12.603 -0.0959 -0.6524 -0.3813 32391TIP3 OH253746 7.320 8.302 10.661 -0.1313 0.3618 -0.0977 32391TIP3 H153747 7.383 8.310 10.588 -0.7596 2.4458 -0.4839 32391TIP3 H253748 7.344 8.373 10.720 -0.2663 -0.6991 1.2709 32392TIP3 OH253749 4.306 8.154 3.705 -0.6416 -0.2731 -0.1820 32392TIP3 H153750 4.280 8.081 3.648 1.4008 -0.0701 -1.4681 32392TIP3 H253751 4.347 8.112 3.781 0.8530 -0.5283 -1.0839 32393TIP3 OH253752 3.131 6.850 1.631 0.1677 -0.6409 0.0633 32393TIP3 H153753 3.063 6.865 1.566 -1.1663 -1.3765 1.2593 32393TIP3 H253754 3.208 6.894 1.594 -1.3155 1.5665 -0.6199 32394TIP3 OH253755 4.436 3.514 2.452 0.1376 -0.1737 -0.1668 32394TIP3 H153756 4.370 3.580 2.434 -0.4601 -0.1064 1.9747 32394TIP3 H253757 4.472 3.491 2.367 1.2565 3.8007 -0.9610 32395TIP3 OH253758 2.393 7.127 2.412 0.0290 -0.0518 -0.2359 32395TIP3 H153759 2.362 7.075 2.487 -0.6913 -1.1143 -1.2376 32395TIP3 H253760 2.320 7.186 2.392 0.1244 0.0616 -0.2466 32396TIP3 OH253761 0.061 4.863 11.732 0.4008 0.0742 0.5391 32396TIP3 H153762 0.001 4.904 11.794 -1.2587 -0.6392 -0.5472 32396TIP3 H253763 0.005 4.826 11.664 2.0433 -1.0401 -0.2818 32397TIP3 OH253764 11.885 8.721 8.423 0.0649 -0.7778 -0.2221 32397TIP3 H153765 11.954 8.656 8.426 -0.8737 -1.7765 2.1113 32397TIP3 H253766 11.816 8.681 8.371 -0.1527 -1.3261 0.4656 32398TIP3 OH253767 8.118 11.257 12.285 0.2107 -0.4177 -0.6129 32398TIP3 H153768 8.136 11.336 12.335 -1.2413 -0.3735 -0.1316 32398TIP3 H253769 8.140 11.280 12.195 0.6155 0.2518 -0.3510 32399TIP3 OH253770 9.437 0.706 4.120 0.0467 0.0978 -0.3525 32399TIP3 H153771 9.433 0.798 4.146 -0.8799 0.6722 -2.3513 32399TIP3 H253772 9.387 0.660 4.188 2.1554 0.7328 1.7503 32400TIP3 OH253773 4.214 2.789 12.423 0.2454 0.4727 0.3659 32400TIP3 H153774 4.147 2.723 12.407 0.6010 0.5643 -1.7957 32400TIP3 H253775 4.289 2.761 12.370 1.2758 1.3366 1.3124 32401TIP3 OH253776 10.376 2.667 9.042 -0.7841 -0.6519 -0.3630 32401TIP3 H153777 10.416 2.580 9.048 0.4715 -0.1849 -1.3843 32401TIP3 H253778 10.299 2.662 9.098 -0.3266 -2.1921 0.1885 32402TIP3 OH253779 11.796 4.179 12.840 0.3912 -0.3782 -0.5089 32402TIP3 H153780 11.736 4.227 12.784 0.3813 1.0408 0.6628 32402TIP3 H253781 11.749 4.098 12.862 -0.3152 -0.1416 -1.1209 32403TIP3 OH253782 2.786 0.970 12.225 -0.2693 -0.7891 0.0337 32403TIP3 H153783 2.728 0.966 12.149 -1.2501 0.1564 0.7079 32403TIP3 H253784 2.728 0.959 12.300 0.2043 1.4651 0.7879 32404TIP3 OH253785 3.240 9.082 8.898 -0.6517 0.0652 1.0712 32404TIP3 H153786 3.254 9.150 8.832 0.2139 1.1307 2.3036 32404TIP3 H253787 3.215 9.130 8.977 0.9096 -0.9359 2.2405 32405TIP3 OH253788 2.993 8.430 4.884 0.1580 -0.3924 -0.0811 32405TIP3 H153789 2.902 8.411 4.907 0.2085 1.8083 2.4554 32405TIP3 H253790 3.042 8.409 4.963 1.3240 1.5517 -0.2137 32406TIP3 OH253791 10.341 6.009 12.305 -0.2810 0.2221 -0.1989 32406TIP3 H153792 10.281 5.954 12.357 -0.5046 -0.1189 -0.8108 32406TIP3 H253793 10.423 6.008 12.355 -0.9196 1.1145 0.9242 32407TIP3 OH253794 0.373 11.207 2.542 0.2638 -0.0132 -0.3012 32407TIP3 H153795 0.400 11.120 2.514 0.5339 -0.0987 0.2207 32407TIP3 H253796 0.395 11.264 2.468 1.6907 -0.1101 0.0222 32408TIP3 OH253797 10.598 3.078 0.998 1.2148 -0.1986 0.3158 32408TIP3 H153798 10.526 3.131 0.963 -0.3054 -1.9208 0.7041 32408TIP3 H253799 10.665 3.081 0.930 -0.5921 -1.2921 -1.6461 32409TIP3 OH253800 11.319 9.128 2.940 -0.1841 -0.1784 -0.6407 32409TIP3 H153801 11.231 9.139 2.905 0.0410 -0.5645 -1.3493 32409TIP3 H253802 11.376 9.175 2.878 0.0969 0.2069 -0.1035 32410TIP3 OH253803 10.959 7.624 10.658 -0.0926 -0.0313 -0.1006 32410TIP3 H153804 10.956 7.539 10.614 0.6861 -1.0230 1.6182 32410TIP3 H253805 11.037 7.666 10.623 0.7378 -0.9652 0.5511 32411TIP3 OH253806 11.799 6.246 10.627 -0.4660 0.0386 0.3938 32411TIP3 H153807 11.803 6.339 10.607 0.2085 -0.1817 -0.6002 32411TIP3 H253808 11.877 6.229 10.679 0.6565 -0.3692 -1.3431 32412TIP3 OH253809 2.061 8.632 4.342 0.2374 -0.1097 0.0763 32412TIP3 H153810 2.076 8.725 4.326 -0.4766 0.0121 0.0584 32412TIP3 H253811 2.148 8.594 4.353 0.7175 0.1073 -2.3923 32413TIP3 OH253812 9.794 2.606 1.154 -0.1973 0.3498 0.5129 32413TIP3 H153813 9.763 2.515 1.162 -0.2231 0.2168 -0.9689 32413TIP3 H253814 9.890 2.599 1.163 0.0085 -0.1155 -1.5593 32414TIP3 OH253815 11.030 4.219 1.110 -0.2629 -0.1402 0.0180 32414TIP3 H153816 11.033 4.298 1.057 -0.0762 0.4288 0.8495 32414TIP3 H253817 10.955 4.170 1.078 -0.6877 0.6269 -0.1615 32415TIP3 OH253818 8.081 8.158 2.886 0.1525 -0.0120 0.4571 32415TIP3 H153819 8.016 8.147 2.955 -2.4111 0.3286 -1.7007 32415TIP3 H253820 8.029 8.156 2.805 3.0060 -0.7880 -1.4979 32416TIP3 OH253821 11.760 10.079 11.635 -0.5564 -0.3118 0.2713 32416TIP3 H153822 11.829 10.141 11.659 -0.5957 -0.6565 1.3495 32416TIP3 H253823 11.783 9.999 11.683 0.5109 -1.7775 -2.4947 32417TIP3 OH253824 11.046 1.509 2.552 -0.1631 0.4674 -0.2612 32417TIP3 H153825 11.106 1.471 2.616 -0.6956 2.0497 1.2469 32417TIP3 H253826 10.984 1.440 2.533 1.7079 -1.0151 -1.3814 32418TIP3 OH253827 7.198 5.615 2.697 -0.5261 1.0698 -0.5330 32418TIP3 H153828 7.215 5.650 2.609 2.6166 1.7733 0.2197 32418TIP3 H253829 7.177 5.692 2.750 -0.6600 0.8694 -0.2918 32419TIP3 OH253830 8.588 1.329 11.937 0.8112 -0.1650 0.0537 32419TIP3 H153831 8.652 1.398 11.918 0.5837 -0.1363 -0.6524 32419TIP3 H253832 8.604 1.263 11.870 -0.0819 -0.0276 -0.3076 32420TIP3 OH253833 3.412 6.935 8.429 -0.0497 0.2075 0.0081 32420TIP3 H153834 3.423 6.916 8.336 -0.1221 -1.7671 0.3598 32420TIP3 H253835 3.501 6.955 8.460 0.1890 -0.4471 -0.2352 32421TIP3 OH253836 4.656 4.465 11.566 -0.2570 0.1775 0.0559 32421TIP3 H153837 4.689 4.547 11.531 0.2285 0.7402 1.7114 32421TIP3 H253838 4.568 4.487 11.599 -0.8692 -0.4330 -1.1281 32422TIP3 OH253839 6.517 11.710 2.069 0.2105 0.0846 -0.2544 32422TIP3 H153840 6.606 11.681 2.089 0.4078 2.2720 2.7082 32422TIP3 H253841 6.523 11.805 2.063 -2.0534 0.3629 0.8667 32423TIP3 OH253842 6.098 3.886 12.369 0.0146 0.1445 0.8946 32423TIP3 H153843 6.119 3.798 12.336 0.9738 -0.1044 2.0933 32423TIP3 H253844 6.083 3.874 12.463 0.3295 1.2819 1.1050 32424TIP3 OH253845 6.714 10.697 1.191 -0.2849 0.5143 0.1734 32424TIP3 H153846 6.637 10.740 1.228 -0.8158 0.1726 -0.5134 32424TIP3 H253847 6.704 10.706 1.096 -0.9853 -2.0384 -0.0714 32425TIP3 OH253848 4.948 2.171 8.606 0.1852 0.1260 -0.1571 32425TIP3 H153849 5.029 2.121 8.594 0.9257 1.4891 -1.0151 32425TIP3 H253850 4.964 2.225 8.683 -0.0699 0.0769 -0.0711 32426TIP3 OH253851 1.628 9.075 10.172 0.8556 -0.5347 0.6201 32426TIP3 H153852 1.654 9.163 10.144 -0.4328 -0.4727 -0.5188 32426TIP3 H253853 1.698 9.018 10.140 0.2266 -0.2599 -1.3977 32427TIP3 OH253854 6.462 10.457 8.722 0.0913 -0.0147 -0.2329 32427TIP3 H153855 6.492 10.380 8.770 1.2996 0.4414 -0.2353 32427TIP3 H253856 6.525 10.467 8.651 -1.4636 -0.4592 -1.7291 32428TIP3 OH253857 2.130 2.537 11.735 0.8034 0.1428 0.3028 32428TIP3 H153858 2.094 2.602 11.795 2.2693 -0.1376 1.5742 32428TIP3 H253859 2.122 2.454 11.783 0.4751 -0.3598 -0.6023 32429TIP3 OH253860 5.263 3.813 4.541 0.4662 -0.3150 -0.3627 32429TIP3 H153861 5.251 3.827 4.635 1.4449 1.6971 -0.4849 32429TIP3 H253862 5.174 3.819 4.506 -0.0224 -1.9179 0.4744 32430TIP3 OH253863 0.439 6.839 2.751 -0.0112 -0.0623 0.4887 32430TIP3 H153864 0.403 6.927 2.738 1.4200 0.3465 -1.1382 32430TIP3 H253865 0.524 6.854 2.793 -1.0430 -0.9252 3.0662 32431TIP3 OH253866 7.739 8.137 11.542 0.2064 -0.8173 -0.1650 32431TIP3 H153867 7.671 8.163 11.603 -0.5198 -0.5069 -1.0812 32431TIP3 H253868 7.695 8.080 11.479 0.4450 0.4967 -1.5792 32432TIP3 OH253869 10.967 7.919 0.304 -0.4427 -0.3755 -0.4424 32432TIP3 H153870 10.879 7.893 0.332 0.0322 0.0045 1.5019 32432TIP3 H253871 11.014 7.836 0.295 -0.4038 -0.4852 0.6487 32433TIP3 OH253872 2.614 0.201 8.909 0.1538 0.0762 -0.7682 32433TIP3 H153873 2.638 0.292 8.928 1.2893 -0.6646 1.7517 32433TIP3 H253874 2.518 0.199 8.918 0.2661 0.7041 1.0627 32434TIP3 OH253875 3.599 0.714 2.223 -0.6906 -0.1930 1.0260 32434TIP3 H153876 3.578 0.787 2.165 -2.6606 -1.4596 0.0466 32434TIP3 H253877 3.522 0.704 2.279 0.1694 -0.5894 2.1917 32435TIP3 OH253878 4.934 7.613 10.006 0.3548 -0.6120 0.0852 32435TIP3 H153879 4.874 7.584 10.074 -1.4708 0.7698 -0.8580 32435TIP3 H253880 5.002 7.662 10.052 -0.9023 0.3936 0.9412 32436TIP3 OH253881 9.775 2.385 9.577 0.5171 0.7351 0.4431 32436TIP3 H153882 9.710 2.379 9.507 1.6321 -0.7307 -0.5046 32436TIP3 H253883 9.831 2.459 9.552 0.2527 0.9111 0.3706 32437TIP3 OH253884 2.128 8.298 9.393 -0.2678 -0.4597 -0.0212 32437TIP3 H153885 2.043 8.260 9.370 0.8565 -2.8676 -0.4086 32437TIP3 H253886 2.123 8.314 9.487 -1.0447 -0.8013 0.0001 32438TIP3 OH253887 10.227 0.853 4.375 0.1581 0.2984 -0.1595 32438TIP3 H153888 10.145 0.812 4.349 -0.4232 0.7192 0.9646 32438TIP3 H253889 10.209 0.947 4.374 0.5582 0.3838 0.3094 32439TIP3 OH253890 0.224 9.569 8.391 0.1665 -0.4010 -0.7006 32439TIP3 H153891 0.214 9.516 8.470 -1.9889 -0.1368 -0.7533 32439TIP3 H253892 0.218 9.506 8.319 -0.1850 -0.3620 -0.7067 32440TIP3 OH253893 11.370 4.781 12.845 -0.1433 -0.2343 -0.3841 32440TIP3 H153894 11.316 4.798 12.922 -1.8292 -0.8101 -1.3869 32440TIP3 H253895 11.354 4.689 12.824 0.0141 -0.0077 -1.6101 32441TIP3 OH253896 3.650 7.257 3.523 0.0604 -0.4120 -0.3430 32441TIP3 H153897 3.577 7.223 3.472 -1.0217 0.3119 0.6820 32441TIP3 H253898 3.621 7.252 3.614 1.7251 -1.1499 0.1924 32442TIP3 OH253899 7.600 2.791 3.067 -0.1129 0.0847 0.0750 32442TIP3 H153900 7.587 2.739 2.988 -0.2655 0.7436 -0.3496 32442TIP3 H253901 7.668 2.746 3.116 -1.8803 -1.8491 0.9082 32443TIP3 OH253902 0.293 11.364 9.222 0.3590 -0.4549 -0.4709 32443TIP3 H153903 0.344 11.388 9.145 1.1067 -1.0410 -0.1721 32443TIP3 H253904 0.264 11.447 9.259 -0.1539 -0.1713 -1.4722 32444TIP3 OH253905 5.616 4.778 3.731 0.8483 -0.1222 -0.7585 32444TIP3 H153906 5.655 4.859 3.696 -0.2315 0.5296 -0.5002 32444TIP3 H253907 5.656 4.768 3.817 0.8461 0.2418 -0.7122 32445TIP3 OH253908 9.730 4.667 10.360 0.0644 -0.2996 -0.2991 32445TIP3 H153909 9.738 4.663 10.456 -0.1533 0.3978 -0.2474 32445TIP3 H253910 9.678 4.746 10.344 -2.0569 -1.7407 -0.8816 32446TIP3 OH253911 2.008 5.265 11.097 0.2769 -0.8739 0.7487 32446TIP3 H153912 1.987 5.282 11.189 1.6265 1.3280 0.7169 32446TIP3 H253913 1.964 5.182 11.078 -2.0749 -0.2163 2.6892 32447TIP3 OH253914 8.159 6.611 3.944 0.0985 0.2648 -0.2823 32447TIP3 H153915 8.142 6.654 4.028 1.8435 0.0717 0.2111 32447TIP3 H253916 8.077 6.619 3.896 -1.7296 -1.5800 2.2571 32448TIP3 OH253917 5.919 2.821 12.201 -0.1100 0.6575 0.1168 32448TIP3 H153918 5.842 2.800 12.149 0.7257 -1.7889 -0.2926 32448TIP3 H253919 5.923 2.916 12.201 -2.2310 0.8135 -1.1535 32449TIP3 OH253920 8.188 9.021 0.079 0.1431 -0.4764 0.2443 32449TIP3 H153921 8.103 9.043 0.039 0.3530 1.3113 0.6726 32449TIP3 H253922 8.225 9.106 0.102 1.9638 -1.2475 0.2744 32450TIP3 OH253923 7.149 8.018 9.053 -1.1127 0.4223 0.4023 32450TIP3 H153924 7.235 8.047 9.084 -2.8347 2.6533 3.5668 32450TIP3 H253925 7.115 7.963 9.123 -2.7760 0.6028 -0.2281 32451TIP3 OH253926 8.005 8.463 4.936 0.1201 0.2385 0.5526 32451TIP3 H153927 7.943 8.394 4.912 -1.1485 1.8815 -1.2194 32451TIP3 H253928 7.951 8.528 4.981 1.0340 0.6594 1.0508 32452TIP3 OH253929 3.967 11.207 12.569 -0.0744 -0.1998 0.0559 32452TIP3 H153930 3.956 11.144 12.498 0.3202 1.9565 -2.0286 32452TIP3 H253931 3.878 11.239 12.587 -0.3282 -1.5305 1.3804 32453TIP3 OH253932 8.500 2.716 3.911 0.2163 -0.3067 -0.1778 32453TIP3 H153933 8.534 2.792 3.956 -0.9183 -0.2634 0.6389 32453TIP3 H253934 8.405 2.722 3.921 -0.0965 -0.3315 -2.5219 32454TIP3 OH253935 10.504 8.873 8.357 -0.6484 0.2997 -0.0565 32454TIP3 H153936 10.510 8.822 8.276 -0.2249 -0.4286 0.4223 32454TIP3 H253937 10.462 8.955 8.330 1.7981 1.1889 -1.5345 32455TIP3 OH253938 2.901 9.825 12.327 0.1699 0.0304 -0.2677 32455TIP3 H153939 2.878 9.778 12.247 -0.4286 0.2176 -0.2121 32455TIP3 H253940 2.834 9.799 12.390 0.3641 0.2511 0.0332 32456TIP3 OH253941 4.024 7.624 4.695 -0.3405 0.0683 -0.4178 32456TIP3 H153942 4.118 7.633 4.676 -0.2907 -0.4429 -0.4265 32456TIP3 H253943 3.997 7.711 4.723 0.6144 -0.2613 1.7631 32457TIP3 OH253944 6.142 7.079 0.882 0.3860 -0.1859 -0.1660 32457TIP3 H153945 6.134 7.013 0.813 0.6404 -0.5117 0.1131 32457TIP3 H253946 6.059 7.076 0.929 0.2409 -0.0163 -0.4041 32458TIP3 OH253947 4.888 7.122 10.929 0.2900 0.3092 0.5594 32458TIP3 H153948 4.814 7.061 10.926 0.1099 0.5416 -0.3261 32458TIP3 H253949 4.854 7.202 10.887 1.0896 0.3658 0.0002 32459TIP3 OH253950 0.582 11.357 0.735 -0.3047 0.3415 0.2364 32459TIP3 H153951 0.589 11.418 0.663 -1.6817 -1.2542 -1.3238 32459TIP3 H253952 0.535 11.404 0.804 0.2893 1.5970 -0.2032 32460TIP3 OH253953 5.295 2.198 11.934 -0.6909 -0.6468 0.1566 32460TIP3 H153954 5.326 2.111 11.958 0.4458 -0.7450 -1.4828 32460TIP3 H253955 5.322 2.254 12.006 1.1424 -1.1765 -0.0842 32461TIP3 OH253956 8.391 1.605 10.532 -0.7542 -0.5317 0.4652 32461TIP3 H153957 8.389 1.551 10.453 -1.5249 0.1195 0.0276 32461TIP3 H253958 8.315 1.576 10.583 -1.1958 0.1437 0.2101 32462TIP3 OH253959 5.041 6.727 1.532 -0.1494 0.1553 -0.4225 32462TIP3 H153960 4.992 6.667 1.588 1.4124 -0.7242 0.0410 32462TIP3 H253961 5.039 6.685 1.445 -0.0881 0.0399 -0.3685 32463TIP3 OH253962 1.721 0.589 12.244 0.4467 -0.0697 0.3897 32463TIP3 H153963 1.786 0.559 12.180 1.3306 0.9488 0.7808 32463TIP3 H253964 1.764 0.662 12.289 -0.8455 0.3883 0.9118 32464TIP3 OH253965 3.927 11.233 0.246 -0.1102 0.1829 0.4277 32464TIP3 H153966 3.954 11.210 0.158 1.6539 3.3584 -0.0136 32464TIP3 H253967 3.973 11.171 0.303 0.1140 -0.7819 -0.7681 32465TIP3 OH253968 9.787 0.380 10.933 -0.2768 0.1995 0.0155 32465TIP3 H153969 9.862 0.398 10.990 0.6122 -1.0834 -0.6962 32465TIP3 H253970 9.767 0.288 10.948 -0.8218 0.1705 -0.8334 32466TIP3 OH253971 9.011 0.771 1.855 -0.4455 0.1887 -0.5811 32466TIP3 H153972 9.023 0.688 1.901 2.8787 0.0661 -1.3961 32466TIP3 H253973 8.990 0.745 1.765 -2.9363 0.3744 -0.1221 32467TIP3 OH253974 6.125 2.838 9.645 -0.4299 0.0305 -0.3683 32467TIP3 H153975 6.077 2.919 9.628 -0.1678 0.8414 2.2521 32467TIP3 H253976 6.217 2.862 9.635 -0.0865 1.2117 3.8607 32468TIP3 OH253977 10.679 5.375 10.850 0.4484 0.1947 0.4764 32468TIP3 H153978 10.598 5.423 10.867 0.0470 0.3161 -1.4471 32468TIP3 H253979 10.679 5.304 10.913 -1.5580 -0.2499 0.0525 32469TIP3 OH253980 4.019 4.495 2.696 -0.4528 0.3825 0.6040 32469TIP3 H153981 3.964 4.572 2.709 -0.7278 0.6000 -1.4993 32469TIP3 H253982 4.093 4.528 2.645 0.3512 -0.4135 1.2291 32470TIP3 OH253983 5.638 4.024 3.848 0.3355 0.1526 -0.2504 32470TIP3 H153984 5.547 4.002 3.870 -0.0834 -1.2940 -2.9806 32470TIP3 H253985 5.691 3.965 3.901 -0.3993 -0.2164 0.0935 32471TIP3 OH253986 3.301 3.394 12.079 -0.2209 -0.6992 -0.5132 32471TIP3 H153987 3.378 3.382 12.023 0.9410 -0.4762 0.9685 32471TIP3 H253988 3.333 3.373 12.168 -1.1744 1.8448 0.5148 32472TIP3 OH253989 6.984 10.917 11.605 -0.5230 -0.1770 -0.1302 32472TIP3 H153990 6.982 10.892 11.513 -0.4029 -0.0986 -0.1538 32472TIP3 H253991 7.077 10.915 11.628 -0.2637 2.2834 -0.6903 32473TIP3 OH253992 6.538 6.529 12.251 0.0489 -0.2177 -0.5971 32473TIP3 H153993 6.621 6.522 12.205 0.1892 -1.4887 -0.1813 32473TIP3 H253994 6.561 6.559 12.339 -0.0770 0.6942 -0.8570 32474TIP3 OH253995 8.329 1.440 8.662 0.3637 0.7296 -0.0387 32474TIP3 H153996 8.405 1.496 8.644 -0.3902 2.4697 1.8175 32474TIP3 H253997 8.256 1.484 8.618 -0.4233 1.8710 2.2635 32475TIP3 OH253998 2.789 4.482 1.454 0.3358 -0.1481 -0.0330 32475TIP3 H153999 2.863 4.502 1.510 -0.6433 1.4181 0.7488 32475TIP3 H254000 2.715 4.472 1.514 -0.4319 0.0349 -0.9266 32476TIP3 OH254001 7.833 4.416 11.005 -0.1917 0.1173 0.2705 32476TIP3 H154002 7.781 4.356 10.951 0.3806 0.0436 -0.2103 32476TIP3 H254003 7.889 4.358 11.058 0.2684 0.2182 -0.1001 32477TIP3 OH254004 5.224 10.505 2.553 -0.4914 0.2424 -0.1410 32477TIP3 H154005 5.173 10.475 2.478 -1.4373 0.7592 0.2788 32477TIP3 H254006 5.160 10.549 2.610 0.4703 1.1697 0.2564 32478TIP3 OH254007 0.337 9.377 3.200 -0.1415 0.0184 -0.1270 32478TIP3 H154008 0.371 9.465 3.184 -1.5438 0.8540 1.1906 32478TIP3 H254009 0.301 9.349 3.116 1.9363 -0.1079 -1.0449 32479TIP3 OH254010 8.565 0.094 0.451 -0.1140 0.4471 0.4134 32479TIP3 H154011 8.584 0.109 0.358 0.0781 -0.2177 0.3407 32479TIP3 H254012 8.481 0.137 0.465 -0.5624 -0.1893 -0.2793 32480TIP3 OH254013 0.291 8.167 0.547 -0.9880 -0.5524 -0.1313 32480TIP3 H154014 0.314 8.196 0.459 -0.4896 0.5147 0.3316 32480TIP3 H254015 0.262 8.077 0.536 0.8113 -1.0569 -1.1407 32481TIP3 OH254016 4.650 9.275 3.410 -0.3089 0.1447 -0.0862 32481TIP3 H154017 4.651 9.223 3.490 0.8327 -0.2244 -0.3227 32481TIP3 H254018 4.557 9.282 3.387 -0.5259 -1.2321 0.2959 32482TIP3 OH254019 4.617 7.685 2.170 0.8200 -0.2836 -0.1500 32482TIP3 H154020 4.592 7.762 2.117 -1.0880 -0.6521 0.1362 32482TIP3 H254021 4.578 7.611 2.124 -0.1069 -0.7160 1.2831 32483TIP3 OH254022 7.223 0.772 0.833 0.3604 -0.0413 -0.3041 32483TIP3 H154023 7.287 0.714 0.874 -0.7529 -1.5773 -0.6794 32483TIP3 H254024 7.142 0.757 0.880 -0.2616 0.2726 -1.2332 32484TIP3 OH254025 7.603 11.471 2.236 -0.9949 -0.2188 0.5595 32484TIP3 H154026 7.614 11.376 2.224 -1.6384 -0.2011 -0.2720 32484TIP3 H254027 7.551 11.479 2.316 -0.3647 -0.5331 1.0105 32485TIP3 OH254028 4.569 4.911 0.757 -0.0089 0.2796 -0.1165 32485TIP3 H154029 4.610 4.994 0.780 -0.4244 0.1387 1.1735 32485TIP3 H254030 4.642 4.851 0.742 0.2753 0.4578 0.5481 32486TIP3 OH254031 9.759 11.462 4.011 0.4113 -0.1013 0.0851 32486TIP3 H154032 9.795 11.444 4.099 1.3452 -0.7396 -0.4049 32486TIP3 H254033 9.709 11.384 3.989 0.2880 0.0041 -0.0086 32487TIP3 OH254034 11.204 7.076 12.781 1.0391 0.2985 0.6146 32487TIP3 H154035 11.170 6.995 12.818 0.3248 0.0244 -0.5791 32487TIP3 H254036 11.168 7.145 12.836 -0.7463 -0.0446 -0.0649 32488TIP3 OH254037 1.686 0.516 4.564 -0.1493 -0.0896 -0.1500 32488TIP3 H154038 1.711 0.606 4.541 -0.1577 0.0419 0.3519 32488TIP3 H254039 1.593 0.510 4.542 -0.3252 0.2488 0.4934 32489TIP3 OH254040 6.880 7.965 0.121 0.0045 -0.2776 0.1061 32489TIP3 H154041 6.803 7.932 0.074 0.5183 0.2395 -1.1301 32489TIP3 H254042 6.844 8.021 0.190 -0.7579 -0.8756 0.2021 32490TIP3 OH254043 1.318 9.320 1.923 -0.3977 0.3464 -0.2551 32490TIP3 H154044 1.224 9.307 1.932 -0.0770 -1.3099 1.6061 32490TIP3 H254045 1.340 9.386 1.989 -0.0967 -0.2604 0.2640 32491TIP3 OH254046 5.754 3.911 10.019 -0.0304 0.1094 -0.2972 32491TIP3 H154047 5.713 3.825 10.025 2.4865 -1.0711 1.1928 32491TIP3 H254048 5.726 3.944 9.933 -0.0959 -2.7058 -1.4528 32492TIP3 OH254049 7.297 8.626 3.727 0.1418 0.0982 0.2188 32492TIP3 H154050 7.363 8.596 3.789 3.0946 0.3930 -2.5111 32492TIP3 H254051 7.288 8.720 3.746 1.0313 0.1916 0.2353 32493TIP3 OH254052 9.621 7.363 2.837 0.0393 -0.6452 -0.2756 32493TIP3 H154053 9.561 7.289 2.823 -0.3050 -0.3545 -0.3453 32493TIP3 H254054 9.605 7.389 2.927 -0.2423 -0.3012 -0.4235 32494TIP3 OH254055 9.274 1.578 3.606 -0.1980 0.0697 -0.2586 32494TIP3 H154056 9.316 1.654 3.566 -0.7101 0.3153 -0.3302 32494TIP3 H254057 9.341 1.509 3.602 -0.2578 0.0656 -1.5973 32495TIP3 OH254058 7.663 9.287 4.093 -0.5376 0.2779 0.3021 32495TIP3 H154059 7.680 9.308 4.184 0.2863 0.3750 0.1341 32495TIP3 H254060 7.630 9.368 4.054 -1.8071 -0.0083 0.7121 32496TIP3 OH254061 7.294 9.780 1.391 0.1712 0.6957 -0.7636 32496TIP3 H154062 7.208 9.746 1.368 -0.4076 2.4591 -1.3543 32496TIP3 H254063 7.333 9.807 1.308 1.5627 -0.6108 -0.5749 32497TIP3 OH254064 7.647 1.327 0.107 -0.4775 -0.4991 0.0233 32497TIP3 H154065 7.660 1.408 0.059 -0.0149 -0.0237 0.9196 32497TIP3 H254066 7.573 1.285 0.064 -0.9993 0.6028 -0.1925 32498TIP3 OH254067 0.398 10.488 8.754 0.2585 0.0879 0.2063 32498TIP3 H154068 0.406 10.407 8.805 -0.1280 -0.4127 -0.5211 32498TIP3 H254069 0.485 10.528 8.760 1.1217 -1.4551 -1.1988 32499TIP3 OH254070 3.452 6.429 11.487 -0.2467 -0.4020 -0.2904 32499TIP3 H154071 3.421 6.515 11.459 1.9317 0.9499 1.0943 32499TIP3 H254072 3.419 6.419 11.576 -0.4190 -0.9718 -0.4137 32500TIP3 OH254073 4.901 4.688 10.271 0.0572 0.2487 0.1416 32500TIP3 H154074 4.822 4.742 10.284 0.7464 1.3486 -0.0604 32500TIP3 H254075 4.913 4.685 10.176 0.5632 0.5707 0.1881 32501TIP3 OH254076 5.638 9.001 10.067 0.2980 -0.1662 0.5755 32501TIP3 H154077 5.638 9.071 10.002 1.9173 0.5952 1.3695 32501TIP3 H254078 5.587 9.036 10.140 -0.4031 -0.5277 0.2788 32502TIP3 OH254079 8.658 11.840 8.664 -0.0873 -0.3843 -0.0537 32502TIP3 H154080 8.659 11.934 8.647 -3.2595 -0.2971 -0.3422 32502TIP3 H254081 8.662 11.800 8.578 1.0859 -0.5450 0.0611 32503TIP3 OH254082 2.046 4.864 4.535 0.1030 0.0691 0.4828 32503TIP3 H154083 2.108 4.795 4.512 0.7624 0.8407 -0.1477 32503TIP3 H254084 2.008 4.891 4.451 0.7339 1.2643 0.5559 32504TIP3 OH254085 9.746 1.261 0.042 -0.6018 -0.0691 -0.2758 32504TIP3 H154086 9.820 1.299 0.089 -0.1331 3.4398 -3.3822 32504TIP3 H254087 9.785 1.204 -0.024 -1.0515 -2.0469 1.0876 32505TIP3 OH254088 2.579 7.766 4.626 0.6277 0.1677 0.1003 32505TIP3 H154089 2.526 7.839 4.658 1.1119 0.9843 -0.9175 32505TIP3 H254090 2.542 7.745 4.540 1.9109 0.7413 -0.6242 32506TIP3 OH254091 3.093 0.149 3.245 -0.1384 -0.2144 -0.4787 32506TIP3 H154092 3.002 0.122 3.230 -0.2034 0.3151 -1.0434 32506TIP3 H254093 3.141 0.116 3.169 -0.1343 0.8319 -0.9387 32507TIP3 OH254094 0.903 6.957 11.238 -0.2754 0.0652 -0.0579 32507TIP3 H154095 0.936 6.876 11.199 -1.1831 -1.1566 1.5794 32507TIP3 H254096 0.817 6.970 11.199 -0.6457 -0.4534 0.5708 32508TIP3 OH254097 0.925 1.133 12.311 0.5265 -0.3703 0.2696 32508TIP3 H154098 0.908 1.063 12.248 -0.7191 0.2621 -0.1413 32508TIP3 H254099 0.875 1.208 12.278 1.1442 0.4636 1.1529 32509TIP3 OH254100 7.631 3.508 3.197 0.4314 0.4392 0.1295 32509TIP3 H154101 7.638 3.503 3.102 3.1227 1.5465 0.1895 32509TIP3 H254102 7.615 3.601 3.215 -2.3938 -0.0658 0.7535 32510TIP3 OH254103 6.144 3.465 8.623 0.4107 -0.0163 0.0123 32510TIP3 H154104 6.053 3.456 8.594 0.4567 -0.5037 0.0191 32510TIP3 H254105 6.196 3.427 8.553 0.6637 0.9746 -0.3553 32511TIP3 OH254106 8.390 11.102 8.975 -0.0155 -0.1563 0.2883 32511TIP3 H154107 8.474 11.062 9.000 -0.2503 0.7540 2.8348 32511TIP3 H254108 8.335 11.091 9.052 -1.2380 1.9533 -0.2147 32512TIP3 OH254109 7.657 11.673 9.318 -0.2256 1.0343 0.4812 32512TIP3 H154110 7.648 11.764 9.289 -1.2475 0.8373 0.1288 32512TIP3 H254111 7.648 11.677 9.413 -0.6475 1.2652 0.4335 32513TIP3 OH254112 10.326 1.958 12.189 0.5734 0.5231 0.0171 32513TIP3 H154113 10.231 1.943 12.195 0.7060 -1.1347 -1.3827 32513TIP3 H254114 10.354 1.966 12.280 -1.2305 3.5763 0.4323 32514TIP3 OH254115 6.006 2.576 8.053 0.2598 0.6057 0.1395 32514TIP3 H154116 5.916 2.553 8.029 0.9489 -2.0793 -0.1680 32514TIP3 H254117 6.049 2.597 7.971 0.3829 -0.0054 0.0417 32515TIP3 OH254118 3.944 9.238 1.389 0.0334 -0.2575 0.7762 32515TIP3 H154119 4.036 9.212 1.392 -0.1570 -0.8893 1.5068 32515TIP3 H254120 3.909 9.211 1.474 -0.0455 3.0842 1.9190 32516TIP3 OH254121 6.585 1.273 3.207 0.3111 0.3057 0.1207 32516TIP3 H154122 6.567 1.253 3.116 -1.6203 1.1628 0.2746 32516TIP3 H254123 6.644 1.349 3.204 -0.1136 0.6160 -0.4157 32517TIP3 OH254124 6.230 0.472 9.149 -0.5771 0.3494 0.2730 32517TIP3 H154125 6.188 0.421 9.080 -1.2869 -1.1481 1.7471 32517TIP3 H254126 6.305 0.512 9.106 0.0547 -1.9818 -0.9866 32518TIP3 OH254127 1.089 0.183 2.811 0.1948 0.3945 -0.6366 32518TIP3 H154128 1.065 0.120 2.743 1.7878 0.8381 -1.6619 32518TIP3 H254129 1.084 0.268 2.767 1.7080 0.6493 -0.3581 32519TIP3 OH254130 3.115 2.806 3.925 -0.0212 0.6544 0.3184 32519TIP3 H154131 3.097 2.853 4.007 0.2504 -0.0275 0.7766 32519TIP3 H254132 3.036 2.818 3.872 -0.3844 0.7062 0.8668 32520TIP3 OH254133 0.104 2.734 8.633 0.2239 -0.5793 0.9767 32520TIP3 H154134 0.140 2.661 8.684 0.6152 -1.0507 0.0511 32520TIP3 H254135 0.153 2.810 8.663 0.2090 -0.7895 1.5504 32521TIP3 OH254136 10.511 3.248 4.659 0.3073 0.0297 -0.1270 32521TIP3 H154137 10.510 3.331 4.613 -0.6036 1.1498 1.8112 32521TIP3 H254138 10.599 3.242 4.696 0.6777 -0.3565 -1.0146 32522TIP3 OH254139 10.749 1.673 4.092 -0.3665 -0.6008 -0.1848 32522TIP3 H154140 10.718 1.718 4.171 -1.0437 -1.1042 -0.1556 32522TIP3 H254141 10.695 1.708 4.021 -0.7262 -1.1850 -0.2018 32523TIP3 OH254142 11.136 4.265 11.192 -0.0022 0.4945 0.1430 32523TIP3 H154143 11.129 4.193 11.254 -0.6156 0.3822 -0.0536 32523TIP3 H254144 11.123 4.344 11.245 -4.3893 0.3223 -0.3062 32524TIP3 OH254145 10.709 10.100 2.824 0.3044 0.0965 0.2138 32524TIP3 H154146 10.721 10.189 2.856 1.7011 0.4651 -1.2488 32524TIP3 H254147 10.791 10.078 2.781 -0.1357 -1.7850 0.2501 32525TIP3 OH254148 7.836 9.550 3.077 -0.2412 0.0629 -0.5716 32525TIP3 H154149 7.750 9.562 3.035 0.0405 0.0958 -1.1478 32525TIP3 H254150 7.893 9.522 3.006 0.3170 0.4132 -0.2621 32526TIP3 OH254151 8.096 4.254 0.416 0.0580 -0.5807 -0.1764 32526TIP3 H154152 8.015 4.297 0.444 -1.8182 -2.4687 -2.3150 32526TIP3 H254153 8.165 4.318 0.434 -1.9484 1.3084 1.2536 32527TIP3 OH254154 2.636 2.690 11.324 -0.9726 -0.0324 0.2210 32527TIP3 H154155 2.636 2.710 11.230 -1.2262 1.0555 0.4351 32527TIP3 H254156 2.677 2.767 11.364 -0.1715 -0.8137 0.9431 32528TIP3 OH254157 1.444 0.046 12.255 0.4322 0.0970 0.0207 32528TIP3 H154158 1.401 -0.028 12.298 -1.4286 1.2313 0.2430 32528TIP3 H254159 1.506 0.006 12.194 -1.2114 -1.6719 -0.5791 32529TIP3 OH254160 8.238 7.457 11.866 0.0051 -0.2372 0.2079 32529TIP3 H154161 8.147 7.432 11.846 -0.1591 0.6881 -0.2395 32529TIP3 H254162 8.248 7.437 11.960 -0.4177 -1.0455 0.0900 32530TIP3 OH254163 5.170 0.016 11.508 -0.2007 0.0712 0.2891 32530TIP3 H154164 5.256 0.047 11.538 -0.2691 0.9858 -0.4085 32530TIP3 H254165 5.116 0.095 11.503 -1.0913 -0.4935 0.7179 32531TIP3 OH254166 1.585 2.161 0.771 0.3224 -0.3426 0.1478 32531TIP3 H154167 1.633 2.237 0.804 -0.9252 0.3523 0.3974 32531TIP3 H254168 1.559 2.113 0.851 1.0854 -1.0430 -0.0046 32532TIP3 OH254169 2.698 9.729 1.902 0.4307 0.1426 -0.2182 32532TIP3 H154170 2.661 9.815 1.880 2.0402 1.5698 2.2156 32532TIP3 H254171 2.786 9.731 1.865 0.2612 -0.7278 -0.6808 32533TIP3 OH254172 6.322 0.822 8.943 0.0689 -0.0558 0.3252 32533TIP3 H154173 6.364 0.907 8.932 -0.3965 0.2547 0.8868 32533TIP3 H254174 6.359 0.787 9.024 -0.3577 -0.0151 0.5402 32534TIP3 OH254175 10.947 0.739 3.180 -0.0180 -0.1074 -0.4034 32534TIP3 H154176 10.878 0.676 3.202 0.7245 -1.0893 -0.7886 32534TIP3 H254177 11.028 0.696 3.209 0.3896 1.3731 0.8027 32535TIP3 OH254178 5.374 4.801 12.070 -0.1198 0.2954 0.6060 32535TIP3 H154179 5.408 4.742 12.138 -0.5139 1.0671 1.4893 32535TIP3 H254180 5.388 4.753 11.988 1.3573 -0.2072 1.1127 32536TIP3 OH254181 5.931 11.516 11.849 -0.0041 -0.4317 0.2356 32536TIP3 H154182 5.879 11.569 11.910 -0.1321 -1.0243 0.6581 32536TIP3 H254183 5.978 11.454 11.906 -1.7964 -2.4646 -0.3523 32537TIP3 OH254184 5.242 1.043 11.260 -0.0982 -0.1469 -0.0195 32537TIP3 H154185 5.161 1.095 11.261 0.9708 1.6197 -0.1862 32537TIP3 H254186 5.218 0.961 11.216 -1.4524 0.9764 -1.4992 32538TIP3 OH254187 11.454 9.824 0.102 -0.3480 0.2883 0.4711 32538TIP3 H154188 11.534 9.788 0.141 -1.3558 -0.6196 1.7660 32538TIP3 H254189 11.423 9.755 0.043 -0.0505 0.7632 -0.2683 32539TIP3 OH254190 3.541 5.622 0.177 -0.3750 0.0412 0.2579 32539TIP3 H154191 3.615 5.674 0.210 -1.1842 -0.0906 2.4070 32539TIP3 H254192 3.555 5.619 0.082 1.7574 0.9651 0.4794 32540TIP3 OH254193 3.023 0.266 9.201 -0.3561 -0.4690 -0.2317 32540TIP3 H154194 3.098 0.207 9.204 -1.3647 -1.7924 -0.4215 32540TIP3 H254195 3.062 0.353 9.187 1.0485 -1.3467 -2.2676 32541TIP3 OH254196 7.850 6.814 3.528 0.8070 0.0768 -0.5174 32541TIP3 H154197 7.906 6.885 3.561 0.3097 0.2842 -0.1073 32541TIP3 H254198 7.857 6.820 3.432 0.0259 1.3046 -0.5220 32542TIP3 OH254199 9.060 2.865 1.936 -0.3721 -0.9811 0.0942 32542TIP3 H154200 9.128 2.802 1.962 1.7920 0.5530 -1.4227 32542TIP3 H254201 9.024 2.829 1.855 0.0249 -0.8601 -0.1388 32543TIP3 OH254202 2.229 2.856 12.358 0.2083 0.1662 -0.1944 32543TIP3 H154203 2.316 2.817 12.350 0.5030 0.7150 0.3136 32543TIP3 H254204 2.220 2.911 12.280 0.1732 -0.1670 -0.4264 32544TIP3 OH254205 11.578 9.877 9.540 0.0575 0.3090 -0.3791 32544TIP3 H154206 11.602 9.964 9.569 -1.0346 0.7076 -0.6409 32544TIP3 H254207 11.502 9.853 9.593 0.3596 -0.4982 -0.2867 32545TIP3 OH254208 4.281 2.620 2.439 0.0023 0.4941 -0.5104 32545TIP3 H154209 4.296 2.651 2.528 1.8094 -1.8881 0.1190 32545TIP3 H254210 4.199 2.570 2.445 1.0574 -1.2086 0.3142 32546TIP3 OH254211 2.008 4.494 12.689 -0.2044 0.3964 0.0936 32546TIP3 H154212 1.993 4.450 12.773 -0.6842 0.5892 0.1103 32546TIP3 H254213 1.929 4.477 12.638 -1.3785 2.9709 0.8718 32547TIP3 OH254214 6.357 2.971 12.495 0.3440 0.4842 0.3882 32547TIP3 H154215 6.331 2.989 12.585 -1.9769 1.6984 -0.4407 32547TIP3 H254216 6.432 3.028 12.479 -0.0394 1.2331 1.1761 32548TIP3 OH254217 5.056 6.680 0.581 -0.6970 0.2860 -0.0791 32548TIP3 H154218 4.972 6.643 0.554 -0.7565 0.5558 -0.2689 32548TIP3 H254219 5.119 6.646 0.517 -0.5936 -0.2290 0.2919 32549TIP3 OH254220 1.796 5.344 10.119 0.2842 -0.1249 0.1641 32549TIP3 H154221 1.870 5.318 10.064 1.9946 3.6558 0.3340 32549TIP3 H254222 1.736 5.387 10.059 0.1572 0.3201 0.6031 32550TIP3 OH254223 2.174 11.172 11.849 -0.6899 0.1796 -0.7178 32550TIP3 H154224 2.150 11.138 11.935 -1.2391 -0.1588 -1.0000 32550TIP3 H254225 2.197 11.263 11.865 -2.1403 0.5136 -0.4293 32551TIP3 OH254226 9.678 0.763 11.960 -0.1215 -0.5636 0.3358 32551TIP3 H154227 9.634 0.761 11.875 1.1365 0.0693 -0.3552 32551TIP3 H254228 9.700 0.671 11.977 0.4426 -0.5840 -0.4691 32552TIP3 OH254229 11.867 7.605 11.600 -0.4039 -0.1930 0.5115 32552TIP3 H154230 11.838 7.686 11.641 0.9126 0.0044 1.1140 32552TIP3 H254231 11.801 7.540 11.626 0.2040 -0.0184 2.7548 32553TIP3 OH254232 9.163 11.242 11.818 0.2204 0.3314 0.1410 32553TIP3 H154233 9.119 11.283 11.743 0.8153 -0.8459 -0.9049 32553TIP3 H254234 9.109 11.165 11.838 -0.5377 1.2234 1.6618 32554TIP3 OH254235 8.402 3.798 1.845 -0.4201 0.3375 -0.3531 32554TIP3 H154236 8.494 3.772 1.844 -1.0727 -2.2265 -1.1443 32554TIP3 H254237 8.380 3.810 1.752 -1.5463 -1.8747 -0.4190 32555TIP3 OH254238 2.110 8.485 10.440 -0.2484 0.8200 0.4002 32555TIP3 H154239 2.053 8.420 10.400 2.5550 -2.1493 0.8523 32555TIP3 H254240 2.191 8.481 10.390 1.2981 1.2593 2.6977 32556TIP3 OH254241 8.819 8.565 3.826 -0.4375 0.0449 -0.0328 32556TIP3 H154242 8.886 8.610 3.773 -0.9733 0.8780 -0.0280 32556TIP3 H254243 8.742 8.621 3.818 -1.2225 -1.0537 -0.2576 32557TIP3 OH254244 4.020 8.723 1.676 -0.1685 0.0139 0.4099 32557TIP3 H154245 4.074 8.796 1.708 -0.5322 -0.2196 1.6162 32557TIP3 H254246 3.961 8.704 1.749 0.0067 -1.5815 0.1654 32558TIP3 OH254247 2.579 5.105 2.702 -0.1151 0.0284 0.2404 32558TIP3 H154248 2.548 5.080 2.789 -0.7338 2.3362 0.7666 32558TIP3 H254249 2.607 5.196 2.712 -1.7144 0.9235 -2.2922 32559TIP3 OH254250 0.938 1.106 3.778 -0.0630 -0.0294 0.0770 32559TIP3 H154251 0.923 1.031 3.836 1.2261 -0.8935 -0.6523 32559TIP3 H254252 0.994 1.165 3.829 -2.1938 1.1648 1.1793 32560TIP3 OH254253 5.339 11.826 0.561 -0.2388 -0.3515 -0.3554 32560TIP3 H154254 5.386 11.898 0.519 0.4171 -1.3573 -1.3988 32560TIP3 H254255 5.407 11.777 0.608 -0.7833 0.0769 0.9259 32561TIP3 OH254256 11.656 7.815 11.649 -0.3821 0.5922 -0.4142 32561TIP3 H154257 11.569 7.836 11.615 -1.2611 -1.1805 0.6446 32561TIP3 H254258 11.650 7.828 11.743 0.9093 1.6690 -0.4334 32562TIP3 OH254259 9.961 6.318 10.125 0.5145 0.0807 -0.2131 32562TIP3 H154260 9.913 6.304 10.043 -1.7371 -0.6395 1.1520 32562TIP3 H254261 9.959 6.413 10.137 1.2769 0.2385 -1.1948 32563TIP3 OH254262 0.938 1.728 2.344 0.1115 -0.0563 0.0122 32563TIP3 H154263 1.008 1.683 2.392 -0.5971 -1.6602 -0.3607 32563TIP3 H254264 0.973 1.739 2.255 0.4886 0.6480 0.2399 32564TIP3 OH254265 10.135 8.949 3.989 -0.1852 0.2897 0.0619 32564TIP3 H154266 10.130 9.044 3.998 0.1101 0.1814 1.6165 32564TIP3 H254267 10.063 8.927 3.929 -0.1810 1.4839 -0.4176 32565TIP3 OH254268 8.678 7.533 3.021 -0.0373 0.0245 0.2998 32565TIP3 H154269 8.639 7.508 2.937 0.0544 0.8704 -0.0051 32565TIP3 H254270 8.748 7.470 3.035 -0.0670 -0.1344 -0.2531 32566TIP3 OH254271 2.116 4.248 10.219 -0.0217 -0.3525 0.4060 32566TIP3 H154272 2.195 4.238 10.272 0.1866 1.4419 0.5035 32566TIP3 H254273 2.044 4.227 10.279 0.2761 0.4075 1.0436 32567TIP3 OH254274 1.231 7.422 9.269 0.7115 0.1208 -0.1719 32567TIP3 H154275 1.174 7.493 9.300 1.0744 -0.2476 1.4505 32567TIP3 H254276 1.312 7.433 9.318 1.4233 -0.3873 -1.1970 32568TIP3 OH254277 8.934 3.488 1.677 0.0315 0.3846 0.2506 32568TIP3 H154278 9.019 3.503 1.637 -0.0269 -0.2300 -0.1115 32568TIP3 H254279 8.926 3.557 1.743 0.5242 0.8440 -0.1607 32569TIP3 OH254280 0.883 5.515 11.979 0.1074 -0.0639 0.2012 32569TIP3 H154281 0.845 5.549 12.060 -1.8469 0.9482 -1.0587 32569TIP3 H254282 0.840 5.430 11.966 -0.9207 0.5415 -0.5985 32570TIP3 OH254283 1.318 7.166 3.222 -0.5339 -0.2590 0.1576 32570TIP3 H154284 1.338 7.121 3.140 0.2747 2.2674 -1.1486 32570TIP3 H254285 1.401 7.167 3.270 -0.9803 -1.6372 1.0308 32571TIP3 OH254286 10.177 0.430 12.719 0.4281 -0.5245 -0.0525 32571TIP3 H154287 10.243 0.493 12.750 -0.8564 0.7772 0.1685 32571TIP3 H254288 10.223 0.346 12.715 1.9754 0.2652 0.4801 32572TIP3 OH254289 8.153 3.960 8.557 -0.3496 0.3417 0.5518 32572TIP3 H154290 8.118 3.944 8.469 -1.2012 1.4726 0.6589 32572TIP3 H254291 8.088 4.017 8.598 -0.0805 -0.3547 2.0074 32573TIP3 OH254292 8.568 0.302 2.054 0.3874 0.2104 -0.2541 32573TIP3 H154293 8.482 0.336 2.029 0.4006 0.3053 -0.1675 32573TIP3 H254294 8.550 0.241 2.125 0.5610 1.5203 0.9566 32574TIP3 OH254295 0.992 8.004 11.902 0.3920 -0.0907 -0.1814 32574TIP3 H154296 0.928 8.063 11.943 1.6778 1.3333 -0.1190 32574TIP3 H254297 0.942 7.925 11.882 -1.0275 0.3815 1.2246 32575TIP3 OH254298 1.454 7.053 12.121 0.0506 0.5501 -0.2934 32575TIP3 H154299 1.387 7.048 12.053 0.2508 0.2426 -0.4689 32575TIP3 H254300 1.410 7.094 12.195 -0.0222 1.3886 -0.7844 32576TIP3 OH254301 3.342 11.825 2.495 0.2163 -0.4384 -0.0296 32576TIP3 H154302 3.352 11.777 2.413 0.8372 -1.8610 0.8427 32576TIP3 H254303 3.402 11.782 2.556 -2.4611 -1.4827 2.0779 32577TIP3 OH254304 1.807 10.880 11.408 0.0091 0.1469 0.0626 32577TIP3 H154305 1.886 10.908 11.361 0.0871 -0.9499 -0.5014 32577TIP3 H254306 1.784 10.796 11.367 -1.2015 0.2477 0.5145 32578TIP3 OH254307 5.987 8.411 2.739 0.4767 -0.2964 0.2676 32578TIP3 H154308 5.892 8.427 2.744 0.3582 -0.7411 -0.4331 32578TIP3 H254309 6.016 8.467 2.667 1.0750 1.2151 1.6074 32579TIP3 OH254310 10.683 4.422 11.044 -0.1277 -0.3263 -0.6128 32579TIP3 H154311 10.716 4.509 11.068 0.3785 -0.7977 0.4524 32579TIP3 H254312 10.671 4.427 10.949 -0.3201 0.9779 -0.5421 32580TIP3 OH254313 0.840 6.615 10.168 -0.2535 -0.4380 -0.4728 32580TIP3 H154314 0.827 6.592 10.076 -1.3830 -0.7435 -0.2546 32580TIP3 H254315 0.910 6.679 10.167 -0.5192 -0.1437 -1.5938 32581TIP3 OH254316 6.940 1.651 10.328 0.1363 -0.0187 -0.1662 32581TIP3 H154317 6.880 1.686 10.262 0.1246 -0.0844 -0.1902 32581TIP3 H254318 6.993 1.586 10.281 -2.0492 -2.5170 0.5666 32582TIP3 OH254319 0.022 4.421 12.703 0.0367 -0.0654 0.3236 32582TIP3 H154320 0.097 4.397 12.757 -0.9199 -1.5039 1.1157 32582TIP3 H254321 -0.017 4.337 12.678 -2.2927 0.5891 1.4138 32583TIP3 OH254322 11.330 11.317 1.002 0.1072 -0.0980 -0.3514 32583TIP3 H154323 11.425 11.304 1.006 0.0894 -0.6723 -1.5783 32583TIP3 H254324 11.309 11.355 1.088 1.5699 0.9604 -0.4076 32584TIP3 OH254325 11.728 9.722 0.648 0.1411 0.1223 -0.2908 32584TIP3 H154326 11.740 9.726 0.743 0.3995 1.2017 -0.3564 32584TIP3 H254327 11.634 9.734 0.635 0.0748 -0.2406 -0.1714 32585TIP3 OH254328 6.655 0.796 3.368 0.2080 -0.1493 0.3519 32585TIP3 H154329 6.734 0.777 3.420 0.0927 2.2892 1.5980 32585TIP3 H254330 6.645 0.891 3.376 -2.1737 -0.2496 -0.8252 32586TIP3 OH254331 6.132 1.324 12.353 -0.4646 0.6577 -0.1238 32586TIP3 H154332 6.199 1.342 12.288 -0.5398 0.3291 -0.2956 32586TIP3 H254333 6.179 1.288 12.428 -0.2500 2.0266 0.4235 32587TIP3 OH254334 0.569 3.862 2.548 0.3940 0.1029 0.3204 32587TIP3 H154335 0.612 3.937 2.508 0.8593 -1.1258 -1.6033 32587TIP3 H254336 0.477 3.888 2.556 0.7869 1.3648 0.9871 32588TIP3 OH254337 11.809 5.116 2.489 -0.0897 -0.4416 -0.2644 32588TIP3 H154338 11.860 5.159 2.420 -0.1171 -0.0857 -0.0626 32588TIP3 H254339 11.812 5.023 2.466 2.3955 -0.7010 0.8611 32589TIP3 OH254340 10.290 7.994 0.994 0.2272 -0.4163 -0.3314 32589TIP3 H154341 10.195 7.986 1.003 0.2794 0.4000 1.1444 32589TIP3 H254342 10.322 7.904 0.999 -0.3573 -0.5815 0.6569 32590TIP3 OH254343 0.836 1.003 3.260 0.6214 0.2870 0.1237 32590TIP3 H154344 0.773 0.934 3.281 0.7843 0.2338 0.4514 32590TIP3 H254345 0.915 0.980 3.310 1.1068 0.0267 -0.7524 32591TIP3 OH254346 4.261 7.075 2.336 -0.2878 0.2005 0.4277 32591TIP3 H154347 4.262 7.017 2.260 -0.4046 0.1305 0.4794 32591TIP3 H254348 4.344 7.124 2.331 -0.7285 0.8946 -0.2843 32592TIP3 OH254349 11.466 3.161 0.818 -0.1203 -0.4394 0.3189 32592TIP3 H154350 11.406 3.201 0.756 -2.3230 -1.4402 1.6844 32592TIP3 H254351 11.533 3.228 0.834 -0.3118 0.3682 -1.9608 32593TIP3 OH254352 7.573 0.534 8.819 -0.2139 -0.4383 0.2684 32593TIP3 H154353 7.519 0.612 8.829 0.3454 0.0573 -0.4397 32593TIP3 H254354 7.559 0.507 8.728 -0.5847 -1.3076 0.5736 32594TIP3 OH254355 4.120 0.542 1.518 -0.6835 -0.7697 0.1557 32594TIP3 H154356 4.171 0.568 1.441 -2.2276 -0.8346 -0.9415 32594TIP3 H254357 4.184 0.504 1.578 0.8487 0.9298 -0.3204 32595TIP3 OH254358 11.339 3.072 11.084 -0.3958 0.5061 -0.5100 32595TIP3 H154359 11.269 3.123 11.124 -0.2629 1.1130 -1.0218 32595TIP3 H254360 11.367 3.011 11.152 -0.1810 1.5013 0.3264 32596TIP3 OH254361 11.226 4.424 1.264 0.5503 0.1880 0.3303 32596TIP3 H154362 11.226 4.369 1.342 0.8502 -0.3431 -0.0403 32596TIP3 H254363 11.135 4.424 1.235 0.4068 0.5156 0.7628 32597TIP3 OH254364 1.575 5.186 0.451 -0.0976 0.4617 0.1114 32597TIP3 H154365 1.646 5.247 0.431 -0.1233 0.1065 -1.1476 32597TIP3 H254366 1.538 5.163 0.366 0.3306 -1.8108 0.4703 32598TIP3 OH254367 6.828 0.874 11.869 -0.5802 -0.2004 0.3412 32598TIP3 H154368 6.767 0.826 11.813 -0.6864 -0.0190 0.3013 32598TIP3 H254369 6.913 0.868 11.824 -0.2297 -1.7462 1.1400 32599TIP3 OH254370 6.719 5.342 2.000 0.2208 0.1279 -0.0776 32599TIP3 H154371 6.671 5.261 1.981 -1.4032 0.8701 0.6143 32599TIP3 H254372 6.696 5.362 2.091 1.2291 0.9593 0.0112 32600TIP3 OH254373 10.088 4.499 12.470 -0.3473 -0.0824 0.2379 32600TIP3 H154374 10.152 4.427 12.474 0.1342 0.2020 -1.6946 32600TIP3 H254375 10.013 4.467 12.520 0.0989 -1.6924 -0.0716 32601TIP3 OH254376 0.695 3.659 12.172 0.2632 0.4169 0.7997 32601TIP3 H154377 0.672 3.579 12.125 -0.5443 -0.2003 2.2140 32601TIP3 H254378 0.788 3.648 12.193 0.9050 1.1092 -1.3665 32602TIP3 OH254379 8.479 7.905 11.779 -0.4647 0.6946 -0.1687 32602TIP3 H154380 8.403 7.852 11.805 -0.7659 0.8275 -0.7486 32602TIP3 H254381 8.552 7.869 11.830 -0.2353 -1.5903 -1.9378 32603TIP3 OH254382 7.367 10.384 4.612 -0.5423 -0.1205 0.1224 32603TIP3 H154383 7.395 10.409 4.700 -1.5984 0.1825 0.3901 32603TIP3 H254384 7.319 10.460 4.580 0.2955 -0.0157 -0.9418 32604TIP3 OH254385 1.777 9.747 11.921 -0.1205 -1.1468 0.6000 32604TIP3 H154386 1.754 9.833 11.885 -0.1341 -1.3531 0.1096 32604TIP3 H254387 1.829 9.768 11.999 1.6588 -0.6621 -0.6518 32605TIP3 OH254388 1.179 4.992 1.948 -0.0942 -0.2176 -0.4140 32605TIP3 H154389 1.216 4.975 1.862 -0.6877 0.5104 -0.8360 32605TIP3 H254390 1.242 4.957 2.010 0.4472 -0.5467 -1.1443 32606TIP3 OH254391 5.174 9.679 2.661 -0.0465 0.3940 0.7952 32606TIP3 H154392 5.089 9.672 2.618 0.5584 0.2447 -0.4317 32606TIP3 H254393 5.178 9.602 2.719 0.8653 -2.0264 -2.1992 32607TIP3 OH254394 7.511 9.090 8.412 -0.1487 -0.4595 -0.8674 32607TIP3 H154395 7.588 9.032 8.414 -0.3509 -0.7094 0.1837 32607TIP3 H254396 7.444 9.043 8.462 0.0852 1.2052 1.1837 32608TIP3 OH254397 8.518 7.947 12.246 -0.3203 -0.6459 0.3991 32608TIP3 H154398 8.516 8.042 12.243 0.3869 -0.4942 2.7147 32608TIP3 H254399 8.437 7.920 12.203 -0.3237 0.9570 -0.6917 32609TIP3 OH254400 0.821 0.050 3.761 -0.2311 0.2780 -0.2173 32609TIP3 H154401 0.851 0.000 3.685 -3.2084 -1.0307 -0.6476 32609TIP3 H254402 0.877 0.020 3.832 1.4036 0.1739 -1.4724 32610TIP3 OH254403 10.006 1.619 11.413 0.5122 -0.3914 0.3399 32610TIP3 H154404 10.067 1.548 11.396 1.3922 0.1605 1.0633 32610TIP3 H254405 10.059 1.686 11.455 0.2296 1.6375 -2.2757 32611TIP3 OH254406 5.554 4.424 2.914 0.3884 -0.0380 0.2790 32611TIP3 H154407 5.525 4.450 2.826 0.5006 -0.2594 0.1756 32611TIP3 H254408 5.640 4.464 2.924 0.2052 0.3130 0.4413 32612TIP3 OH254409 11.090 0.614 2.666 -0.1064 0.5707 -0.0285 32612TIP3 H154410 11.160 0.674 2.690 -0.4695 0.6076 0.9753 32612TIP3 H254411 11.072 0.634 2.574 3.7875 -2.0305 -1.6070 32613TIP3 OH254412 8.517 10.100 12.513 -0.5433 0.4955 0.1242 32613TIP3 H154413 8.426 10.087 12.542 -0.1854 -0.4434 0.8578 32613TIP3 H254414 8.519 10.191 12.483 -2.0828 0.1434 -1.2409 32614TIP3 OH254415 7.918 1.452 10.501 -0.4129 -0.3390 0.5902 32614TIP3 H154416 7.982 1.418 10.439 2.6828 3.2295 1.5156 32614TIP3 H254417 7.894 1.538 10.467 -2.2489 -0.2360 1.9839 32615TIP3 OH254418 8.198 10.371 9.792 0.0897 -0.3004 0.0890 32615TIP3 H154419 8.173 10.439 9.729 0.0506 0.4299 0.8677 32615TIP3 H254420 8.169 10.405 9.877 2.0894 -0.2228 0.8074 32616TIP3 OH254421 4.517 5.136 10.387 -0.0292 -0.1435 0.3296 32616TIP3 H154422 4.467 5.069 10.339 0.6982 -0.2646 -0.2835 32616TIP3 H254423 4.583 5.086 10.434 -0.7833 -0.0301 1.5458 32617TIP3 OH254424 11.650 9.165 3.679 -0.1787 0.5655 -0.0405 32617TIP3 H154425 11.744 9.173 3.661 -0.1918 -0.8497 -0.9430 32617TIP3 H254426 11.642 9.080 3.723 -0.8672 1.4333 1.6181 32618TIP3 OH254427 0.227 4.285 2.344 -0.0122 0.3393 0.0369 32618TIP3 H154428 0.320 4.266 2.355 0.2760 0.6280 -1.6682 32618TIP3 H254429 0.225 4.363 2.288 -1.2956 -1.0833 -1.9984 32619TIP3 OH254430 5.713 1.849 11.683 -0.0897 -0.0618 -0.4472 32619TIP3 H154431 5.665 1.826 11.604 0.5467 0.1064 -0.8898 32619TIP3 H254432 5.683 1.937 11.705 -0.2258 -0.0877 -0.5278 32620TIP3 OH254433 4.363 3.245 0.309 -0.2735 -0.1552 0.9234 32620TIP3 H154434 4.279 3.292 0.307 0.7196 1.7481 1.0698 32620TIP3 H254435 4.419 3.295 0.250 0.6288 -1.7071 0.4165 32621TIP3 OH254436 1.919 1.480 2.789 0.1697 -0.1801 -0.7394 32621TIP3 H154437 1.926 1.410 2.725 0.6939 -0.5956 -0.2471 32621TIP3 H254438 1.995 1.536 2.771 1.2754 -1.1866 0.5254 32622TIP3 OH254439 0.078 4.719 10.473 0.5795 -0.1633 -0.0161 32622TIP3 H154440 0.141 4.687 10.409 2.5157 2.6032 0.3608 32622TIP3 H254441 0.109 4.685 10.557 1.2979 0.7579 0.1016 32623TIP3 OH254442 7.372 6.588 3.492 -0.3133 0.3078 -0.0049 32623TIP3 H154443 7.467 6.579 3.485 0.2013 3.6622 0.8686 32623TIP3 H254444 7.344 6.515 3.547 2.3312 1.1946 2.7556 32624TIP3 OH254445 11.682 1.833 0.919 -0.3440 -0.4408 0.2910 32624TIP3 H154446 11.660 1.774 0.847 1.9596 0.2201 -1.0695 32624TIP3 H254447 11.755 1.790 0.964 -0.3567 0.1544 0.9013 32625TIP3 OH254448 11.423 4.502 3.905 -0.9753 0.4224 -0.9714 32625TIP3 H154449 11.469 4.475 3.984 -2.5600 1.0392 0.2191 32625TIP3 H254450 11.474 4.576 3.871 0.0722 -0.2607 -0.9022 32626TIP3 OH254451 0.065 8.725 3.586 0.1559 -0.2271 0.2870 32626TIP3 H154452 -0.029 8.738 3.599 0.2702 -0.1405 1.1066 32626TIP3 H254453 0.105 8.753 3.669 1.0337 1.1817 -0.5683 32627TIP3 OH254454 7.538 11.866 8.472 0.7452 -0.0016 0.4367 32627TIP3 H154455 7.473 11.804 8.440 0.3173 0.6037 0.1103 32627TIP3 H254456 7.572 11.826 8.552 0.7805 -0.8453 0.0080 32628TIP3 OH254457 9.244 2.176 9.310 0.2329 0.2749 0.3677 32628TIP3 H154458 9.206 2.122 9.380 -1.7153 1.3862 0.2504 32628TIP3 H254459 9.306 2.233 9.354 2.9196 -2.4248 0.4009 32629TIP3 OH254460 7.528 9.416 3.360 0.0176 0.4600 0.0205 32629TIP3 H154461 7.527 9.506 3.328 1.2400 -0.0242 -1.4869 32629TIP3 H254462 7.578 9.420 3.442 -0.5682 1.2472 0.3509 32630TIP3 OH254463 11.572 9.588 11.393 -0.0273 0.0492 -0.1244 32630TIP3 H154464 11.624 9.512 11.419 2.9731 1.8188 -0.4591 32630TIP3 H254465 11.536 9.564 11.308 1.9133 -0.6045 -0.8230 32631TIP3 OH254466 6.281 1.307 7.744 -0.3028 0.4912 0.0700 32631TIP3 H154467 6.363 1.354 7.759 -0.5190 1.5691 -1.8626 32631TIP3 H254468 6.216 1.375 7.727 -1.1080 -0.4101 -0.6180 32632TIP3 OH254469 6.306 0.352 3.010 0.1605 0.0044 -0.0644 32632TIP3 H154470 6.328 0.408 2.936 1.0144 -0.4295 -0.1506 32632TIP3 H254471 6.210 0.344 3.006 0.1965 -0.1146 -1.2046 32633TIP3 OH254472 0.046 5.309 1.506 -0.3849 -0.2171 0.4572 32633TIP3 H154473 0.035 5.240 1.571 0.8772 -0.1415 0.7694 32633TIP3 H254474 0.123 5.283 1.456 -0.5501 0.4079 -0.1415 32634TIP3 OH254475 6.336 5.668 12.573 -0.0586 -0.5564 -0.3712 32634TIP3 H154476 6.316 5.586 12.618 1.6774 -0.0951 1.3874 32634TIP3 H254477 6.419 5.651 12.529 0.6939 0.4332 0.6168 32635TIP3 OH254478 4.751 1.943 0.833 0.3758 0.1571 0.7836 32635TIP3 H154479 4.716 1.866 0.877 -2.5651 1.3122 0.7373 32635TIP3 H254480 4.718 2.017 0.886 -0.6824 1.4761 -1.5665 32636TIP3 OH254481 0.023 2.787 0.598 -0.0799 -0.4522 0.0460 32636TIP3 H154482 0.100 2.734 0.578 0.6311 1.0564 -1.3406 32636TIP3 H254483 0.022 2.791 0.694 1.3196 -0.8369 0.1029 32637TIP3 OH254484 3.999 9.477 3.306 -0.3057 -0.2612 -0.1638 32637TIP3 H154485 4.070 9.529 3.269 0.0119 0.5809 1.5131 32637TIP3 H254486 3.920 9.527 3.287 -0.7127 -1.8687 -3.2411 32638TIP3 OH254487 3.288 8.934 8.310 -0.3119 -0.1143 -0.2301 32638TIP3 H154488 3.363 8.968 8.262 0.3150 0.4069 1.0634 32638TIP3 H254489 3.234 9.012 8.328 -0.5601 -0.3045 -0.1421 32639TIP3 OH254490 11.446 2.511 3.171 -0.5645 -0.0658 -0.5546 32639TIP3 H154491 11.478 2.527 3.260 0.8120 1.0313 -1.1925 32639TIP3 H254492 11.351 2.508 3.180 -0.5037 0.9087 0.8287 32640TIP3 OH254493 1.376 6.246 0.246 -0.2143 -0.5200 0.1027 32640TIP3 H154494 1.373 6.316 0.311 0.8996 1.1472 -1.5443 32640TIP3 H254495 1.469 6.235 0.226 -0.5089 -1.1652 -1.0206 32641TIP3 OH254496 0.153 3.636 3.250 -0.1464 -0.3133 -0.1019 32641TIP3 H154497 0.188 3.627 3.162 0.0290 0.0195 -0.0678 32641TIP3 H254498 0.062 3.662 3.238 0.3885 1.6335 -0.1890 32642TIP3 OH254499 6.926 5.435 9.145 -0.4420 -0.4232 0.2254 32642TIP3 H154500 6.967 5.439 9.231 -0.1890 0.4435 0.0686 32642TIP3 H254501 6.992 5.395 9.089 -0.0612 0.3453 0.1213 32643TIP3 OH254502 8.889 1.691 8.116 0.0026 -0.0494 -0.1855 32643TIP3 H154503 8.936 1.732 8.043 -1.3418 1.3027 -0.3505 32643TIP3 H254504 8.932 1.607 8.128 1.5810 0.5735 -1.1828 32644TIP3 OH254505 5.154 3.683 10.039 -0.3952 -0.8541 -0.0935 32644TIP3 H154506 5.172 3.591 10.022 0.0444 -0.6922 -0.5255 32644TIP3 H254507 5.166 3.693 10.134 1.8203 -0.7734 -0.3238 32645TIP3 OH254508 5.288 0.668 11.735 0.1853 0.0660 -0.4089 32645TIP3 H154509 5.323 0.611 11.803 0.9318 -0.9629 -1.5912 32645TIP3 H254510 5.355 0.736 11.724 1.1254 -0.9980 -1.5691 32646TIP3 OH254511 6.130 0.878 2.407 0.1150 0.2514 0.0583 32646TIP3 H154512 6.071 0.924 2.467 -0.2196 0.2490 -0.2681 32646TIP3 H254513 6.123 0.786 2.432 0.3178 0.3024 0.3082 32647TIP3 OH254514 8.218 6.879 12.882 0.4274 -0.1638 -0.2962 32647TIP3 H154515 8.193 6.934 12.956 -1.1474 -1.7318 0.4252 32647TIP3 H254516 8.163 6.908 12.810 2.1591 1.5509 -0.9880 32648TIP3 OH254517 5.133 1.417 8.827 -0.1957 0.2737 -0.5600 32648TIP3 H154518 5.218 1.408 8.784 -0.5523 -1.5090 -0.9369 32648TIP3 H254519 5.126 1.342 8.885 -1.4133 0.5371 -0.3233 32649TIP3 OH254520 11.438 6.755 10.223 -0.1658 -0.4873 -0.2504 32649TIP3 H154521 11.437 6.698 10.146 -3.0943 -1.7034 0.5690 32649TIP3 H254522 11.470 6.699 10.294 0.4759 0.0103 -0.1334 32650TIP3 OH254523 4.407 7.335 11.910 -0.0363 0.1559 0.0399 32650TIP3 H154524 4.472 7.298 11.851 2.7002 1.5610 1.9344 32650TIP3 H254525 4.337 7.271 11.913 2.5983 -2.9498 0.1051 32651TIP3 OH254526 1.264 9.575 1.367 -0.0603 -0.2652 -0.1278 32651TIP3 H154527 1.269 9.666 1.338 0.3436 0.1872 1.2788 32651TIP3 H254528 1.171 9.558 1.379 -0.1564 -0.1344 -0.6982 32652TIP3 OH254529 5.606 0.547 12.309 0.4612 -0.1206 0.2941 32652TIP3 H154530 5.660 0.549 12.388 1.5414 -0.5384 -0.4000 32652TIP3 H254531 5.516 0.539 12.341 0.9919 -2.1801 1.4905 32653TIP3 OH254532 6.913 6.525 0.346 -0.6167 -0.1635 0.1477 32653TIP3 H154533 6.911 6.434 0.316 0.1495 -0.0593 -0.2220 32653TIP3 H254534 6.970 6.570 0.284 -0.9903 0.5740 0.3324 32654TIP3 OH254535 5.857 7.770 2.899 0.7092 0.1237 -0.4682 32654TIP3 H154536 5.936 7.775 2.951 0.4677 -1.1839 0.0623 32654TIP3 H254537 5.790 7.812 2.953 0.7719 0.1023 -0.3742 32655TIP3 OH254538 3.227 7.925 10.480 -0.3988 0.1153 0.6796 32655TIP3 H154539 3.174 7.871 10.421 0.0499 -1.2939 1.5342 32655TIP3 H254540 3.227 8.012 10.439 -1.6240 -0.3723 -0.4188 32656TIP3 OH254541 5.517 5.889 9.124 -0.3702 -0.1214 0.0822 32656TIP3 H154542 5.554 5.976 9.109 -0.8558 0.4323 1.8908 32656TIP3 H254543 5.569 5.852 9.195 -0.8509 -0.8820 0.0569 32657TIP3 OH254544 2.017 9.077 4.912 -0.5357 0.0931 0.5514 32657TIP3 H154545 1.944 9.048 4.858 -0.2430 0.2222 0.0849 32657TIP3 H254546 1.982 9.150 4.962 -0.4647 0.7712 -0.3639 32658TIP3 OH254547 4.081 1.002 7.855 0.2098 -0.5007 -0.5027 32658TIP3 H154548 4.005 1.058 7.841 1.4916 1.4461 -0.0882 32658TIP3 H254549 4.147 1.060 7.894 1.7178 -2.2474 -0.3031 32659TIP3 OH254550 5.711 2.809 12.750 0.0182 0.6074 -0.0802 32659TIP3 H154551 5.741 2.832 12.838 1.4663 -0.9344 -0.1299 32659TIP3 H254552 5.618 2.831 12.750 -0.1343 0.1237 2.0176 32660TIP3 OH254553 9.920 7.565 4.167 0.4133 -0.8614 0.0682 32660TIP3 H154554 9.836 7.610 4.178 0.5210 -0.4710 -0.6712 32660TIP3 H254555 9.907 7.508 4.091 1.1800 0.0886 -0.7962 32661TIP3 OH254556 7.271 2.974 0.309 -0.3065 -0.2657 0.2860 32661TIP3 H154557 7.248 3.038 0.241 0.1099 -1.3043 -0.8674 32661TIP3 H254558 7.324 3.024 0.371 -1.9769 1.0907 0.7144 32662TIP3 OH254559 1.322 8.635 2.704 -0.1644 0.0636 0.5783 32662TIP3 H154560 1.314 8.717 2.655 1.1186 0.7185 1.3868 32662TIP3 H254561 1.402 8.647 2.756 -2.0448 -0.0715 3.7564 32663TIP3 OH254562 11.241 4.582 3.380 -0.6309 0.1397 0.0856 32663TIP3 H154563 11.268 4.650 3.318 -1.0240 -0.0307 -0.2815 32663TIP3 H254564 11.155 4.553 3.348 -0.9834 0.2648 0.8914 32664TIP3 OH254565 3.969 5.327 8.534 0.0570 0.2070 0.4759 32664TIP3 H154566 4.016 5.244 8.540 0.2454 0.3692 1.3710 32664TIP3 H254567 3.969 5.348 8.441 0.4303 -0.5577 0.3000 32665TIP3 OH254568 9.273 11.841 10.515 0.1596 0.4616 -0.4996 32665TIP3 H154569 9.203 11.793 10.471 0.7656 0.0313 -1.0125 32665TIP3 H254570 9.291 11.790 10.594 1.4851 -0.7585 -1.5357 32666TIP3 OH254571 4.912 2.882 1.105 -0.0096 0.0275 -0.4192 32666TIP3 H154572 4.936 2.856 1.194 1.0767 0.1024 -0.6722 32666TIP3 H254573 4.824 2.849 1.093 -0.7259 1.2120 1.1742 32667TIP3 OH254574 4.297 0.211 1.840 -0.1786 0.2038 0.5666 32667TIP3 H154575 4.278 0.140 1.902 -0.0293 -1.0606 -0.7742 32667TIP3 H254576 4.392 0.209 1.830 -0.3183 -0.6667 -0.8617 32668TIP3 OH254577 0.585 1.138 1.196 0.1091 -0.2269 0.6882 32668TIP3 H154578 0.525 1.076 1.237 -0.0399 -1.9527 -1.9287 32668TIP3 H254579 0.538 1.170 1.119 1.6379 0.2375 -0.0901 32669TIP3 OH254580 4.025 0.554 10.473 0.8030 0.2426 -0.1411 32669TIP3 H154581 4.050 0.647 10.474 -0.9842 0.7929 -1.2280 32669TIP3 H254582 3.984 0.539 10.558 0.2378 0.7232 -0.3217 32670TIP3 OH254583 8.683 1.529 8.849 0.2915 0.4717 -0.0096 32670TIP3 H154584 8.692 1.623 8.834 -0.8154 0.5202 -0.4623 32670TIP3 H254585 8.758 1.490 8.804 1.0328 1.1530 0.5845 32671TIP3 OH254586 3.817 0.330 1.935 0.4384 0.0073 -0.2995 32671TIP3 H154587 3.845 0.411 1.977 2.1065 -1.0410 0.7581 32671TIP3 H254588 3.729 0.348 1.902 -0.8455 1.1009 3.2317 32672TIP3 OH254589 9.734 6.088 12.154 -0.3088 0.2539 -0.3843 32672TIP3 H154590 9.697 6.173 12.131 -2.6210 -0.7395 -0.6069 32672TIP3 H254591 9.681 6.025 12.105 -1.0228 -1.5421 2.4865 32673TIP3 OH254592 9.846 3.462 10.220 0.1205 -0.4731 -0.3072 32673TIP3 H154593 9.799 3.393 10.266 -0.2179 0.1795 0.3411 32673TIP3 H254594 9.939 3.438 10.227 -0.0649 -1.5232 -1.1947 32674TIP3 OH254595 5.471 8.791 0.073 -0.6209 0.4872 -0.2203 32674TIP3 H154596 5.414 8.843 0.016 -0.8189 -1.2287 -1.6669 32674TIP3 H254597 5.425 8.708 0.084 -0.6521 0.7868 2.6329 32675TIP3 OH254598 8.415 3.644 4.711 0.5024 -0.2881 -0.5956 32675TIP3 H154599 8.382 3.588 4.781 -1.6336 1.3639 -0.2012 32675TIP3 H254600 8.488 3.692 4.751 0.0645 -0.2289 0.1481 32676TIP3 OH254601 3.729 3.852 3.017 0.9418 -0.6092 0.2676 32676TIP3 H154602 3.647 3.802 3.013 0.7999 -0.3553 -0.1780 32676TIP3 H254603 3.793 3.796 2.974 0.5968 -0.0848 -0.9983 32677TIP3 OH254604 2.099 9.889 3.997 0.0412 -0.0746 -0.2786 32677TIP3 H154605 2.023 9.934 3.960 -0.0267 -0.8262 -1.0827 32677TIP3 H254606 2.081 9.885 4.091 0.6770 2.7615 0.0604 32678TIP3 OH254607 6.436 9.666 8.639 0.7833 -0.3685 0.3860 32678TIP3 H154608 6.368 9.729 8.616 1.0470 -0.0996 0.3429 32678TIP3 H254609 6.454 9.683 8.732 -0.2752 -1.4472 0.8139 32679TIP3 OH254610 6.704 8.378 1.187 -0.1128 -0.1516 -0.1576 32679TIP3 H154611 6.639 8.421 1.131 1.0709 -1.1397 -2.3990 32679TIP3 H254612 6.701 8.286 1.161 1.2752 -0.4388 0.6009 32680TIP3 OH254613 8.507 0.695 9.087 -0.6178 0.2019 -0.8506 32680TIP3 H154614 8.457 0.615 9.105 0.8349 -0.3116 1.2532 32680TIP3 H254615 8.441 0.759 9.061 -2.2755 -0.6815 0.9182 32681TIP3 OH254616 5.665 7.154 2.709 -0.2876 -0.2125 0.2533 32681TIP3 H154617 5.637 7.209 2.636 0.6126 0.2188 0.2203 32681TIP3 H254618 5.584 7.136 2.757 -0.5743 1.5117 0.5116 32682TIP3 OH254619 9.894 2.108 9.615 0.1774 0.4318 -0.0655 32682TIP3 H154620 9.856 2.068 9.537 2.6740 0.9673 -1.6515 32682TIP3 H254621 9.840 2.186 9.630 -1.1961 -0.4210 -0.3718 32683TIP3 OH254622 9.539 5.533 12.023 0.3649 -0.1520 -0.2279 32683TIP3 H154623 9.470 5.572 12.076 0.9999 -0.1997 0.6564 32683TIP3 H254624 9.618 5.583 12.044 0.7233 -0.4751 -0.7681 32684TIP3 OH254625 8.475 2.004 3.379 0.5821 -0.1686 0.3690 32684TIP3 H154626 8.526 2.010 3.460 0.7797 -1.2567 0.3359 32684TIP3 H254627 8.444 1.914 3.377 -0.2915 0.1337 -0.2591 32685TIP3 OH254628 4.710 6.302 10.413 -0.1496 -0.9405 -0.2534 32685TIP3 H154629 4.635 6.359 10.429 -1.2964 -1.9514 -1.7136 32685TIP3 H254630 4.777 6.359 10.377 1.4143 0.8123 4.7109 32686TIP3 OH254631 8.118 11.524 10.745 -0.7325 -0.0827 -0.3360 32686TIP3 H154632 8.128 11.457 10.812 -0.9805 -0.3443 -0.5640 32686TIP3 H254633 8.027 11.554 10.754 -0.4349 0.6866 0.2019 32687TIP3 OH254634 5.958 11.672 9.911 -0.5964 0.0222 -0.0572 32687TIP3 H154635 6.050 11.671 9.938 -0.6939 -0.1702 0.2694 32687TIP3 H254636 5.925 11.585 9.935 -2.0625 1.4662 4.0481 32688TIP3 OH254637 5.085 0.976 10.596 -0.1554 -0.3666 -0.4086 32688TIP3 H154638 5.008 1.025 10.565 1.3534 2.0206 -0.6428 32688TIP3 H254639 5.096 1.003 10.687 0.4974 -0.5602 -0.4239 32689TIP3 OH254640 6.302 8.296 3.287 0.7866 0.5190 -0.0739 32689TIP3 H154641 6.374 8.325 3.343 0.5929 2.5125 -0.7828 32689TIP3 H254642 6.223 8.323 3.333 0.6191 1.8956 -1.1304 32690TIP3 OH254643 0.975 7.385 2.229 0.2254 -0.1900 0.1466 32690TIP3 H154644 0.889 7.418 2.203 -0.3752 -1.8089 -0.0522 32690TIP3 H254645 0.992 7.427 2.314 -1.4107 -0.8770 0.8581 32691TIP3 OH254646 6.546 10.944 2.558 0.4139 -0.1625 0.1752 32691TIP3 H154647 6.619 10.926 2.499 -0.6088 -1.2945 -0.8063 32691TIP3 H254648 6.539 10.865 2.612 0.6294 0.4067 1.0462 32692TIP3 OH254649 2.802 5.355 9.160 0.2480 0.0646 0.4237 32692TIP3 H154650 2.716 5.313 9.153 0.1082 0.0387 2.0498 32692TIP3 H254651 2.857 5.290 9.203 0.7982 0.4866 0.3696 32693TIP3 OH254652 7.437 8.693 10.765 0.8869 0.0374 -0.7844 32693TIP3 H154653 7.366 8.651 10.813 1.0676 0.0277 -0.5251 32693TIP3 H254654 7.407 8.693 10.674 0.1074 0.9631 -0.5383 32694TIP3 OH254655 6.780 11.459 8.408 -0.2657 0.5354 0.1489 32694TIP3 H154656 6.733 11.486 8.329 -1.5278 0.4977 0.8771 32694TIP3 H254657 6.816 11.540 8.443 2.2792 0.3163 -1.6498 32695TIP3 OH254658 10.356 8.532 12.881 0.0853 0.3249 0.5839 32695TIP3 H154659 10.427 8.568 12.827 1.1131 -0.6951 1.1875 32695TIP3 H254660 10.402 8.492 12.955 -0.7858 -3.2944 -0.6259 32696TIP3 OH254661 11.512 1.589 8.962 0.1441 -0.0987 -0.2602 32696TIP3 H154662 11.469 1.627 8.886 -1.6721 -1.4620 0.0283 32696TIP3 H254663 11.482 1.642 9.036 0.8147 0.3698 -0.3146 32697TIP3 OH254664 2.686 9.904 0.793 -0.2445 0.0765 -0.1130 32697TIP3 H154665 2.642 9.989 0.785 0.5493 0.3516 -2.3544 32697TIP3 H254666 2.640 9.849 0.730 0.7506 -0.4510 -0.3944 32698TIP3 OH254667 2.142 3.113 3.982 -0.2081 0.0424 0.1021 32698TIP3 H154668 2.213 3.057 4.013 1.7172 1.5931 -1.2664 32698TIP3 H254669 2.155 3.196 4.029 0.0010 0.9113 -1.4370 32699TIP3 OH254670 4.370 9.328 4.437 -0.1106 -0.0125 0.8797 32699TIP3 H154671 4.347 9.248 4.486 -0.2814 -0.5525 -0.0675 32699TIP3 H254672 4.299 9.389 4.458 -1.8096 -1.2432 -0.9932 32700TIP3 OH254673 5.284 5.910 0.496 0.2246 0.1764 0.1419 32700TIP3 H154674 5.248 5.829 0.532 -0.9092 0.7903 0.4580 32700TIP3 H254675 5.363 5.927 0.547 0.4285 -0.6884 0.1155 32701TIP3 OH254676 0.669 4.435 10.337 -0.1667 -0.0077 0.2303 32701TIP3 H154677 0.715 4.372 10.281 -0.9112 -0.1495 -0.2378 32701TIP3 H254678 0.737 4.497 10.364 0.4430 -0.6266 0.1556 32702TIP3 OH254679 5.541 9.497 9.982 -0.5349 0.5923 0.3590 32702TIP3 H154680 5.622 9.547 9.973 -0.8766 1.4234 1.6173 32702TIP3 H254681 5.495 9.539 10.055 -1.3738 -0.8408 0.6965 32703TIP3 OH254682 7.558 10.420 12.173 0.0260 -0.2852 0.4591 32703TIP3 H154683 7.627 10.378 12.121 -0.5462 -0.7762 0.0760 32703TIP3 H254684 7.479 10.372 12.149 -0.3640 -0.0448 1.2575 32704TIP3 OH254685 7.418 9.415 11.723 0.0130 0.5996 0.8525 32704TIP3 H154686 7.433 9.394 11.815 1.2267 -2.6778 0.0458 32704TIP3 H254687 7.501 9.453 11.693 1.6344 -3.1413 0.0462 32705TIP3 OH254688 9.895 4.037 4.039 -0.7422 -0.4242 -0.4826 32705TIP3 H154689 9.864 3.958 3.994 -0.1581 -0.4615 -0.8296 32705TIP3 H254690 9.941 4.087 3.971 2.0879 -1.5031 0.4515 32706TIP3 OH254691 8.681 6.344 11.235 0.1532 0.3894 0.1710 32706TIP3 H154692 8.661 6.432 11.206 -0.5260 0.5060 0.9498 32706TIP3 H254693 8.710 6.354 11.326 0.2201 -0.1696 0.2187 32707TIP3 OH254694 7.221 0.340 9.026 -0.8918 -0.7692 -0.0209 32707TIP3 H154695 7.179 0.420 9.056 0.9939 0.4499 -0.4778 32707TIP3 H254696 7.302 0.335 9.076 0.0904 -1.1810 -1.5872 32708TIP3 OH254697 9.449 0.181 0.912 0.4659 -0.2962 0.0632 32708TIP3 H154698 9.509 0.179 0.838 -0.0782 -0.6031 -0.3723 32708TIP3 H254699 9.443 0.090 0.941 0.8390 -0.1481 0.6197 32709TIP3 OH254700 5.629 11.223 9.036 -0.0324 0.4236 0.1144 32709TIP3 H154701 5.599 11.313 9.024 -0.9616 0.0137 -0.8889 32709TIP3 H254702 5.669 11.200 8.952 -1.4649 -0.6750 -0.3130 32710TIP3 OH254703 8.613 1.326 10.029 -0.0382 0.0521 0.1198 32710TIP3 H154704 8.678 1.342 10.098 -1.2095 2.5336 0.7750 32710TIP3 H254705 8.651 1.367 9.951 -0.4540 0.8601 0.3275 32711TIP3 OH254706 8.851 4.960 10.471 0.0359 -0.3645 0.0771 32711TIP3 H154707 8.844 4.866 10.487 0.4695 -0.6902 -1.4882 32711TIP3 H254708 8.881 4.967 10.381 -1.7502 1.3176 -0.4516 32712TIP3 OH254709 9.551 5.275 11.922 -0.1880 -0.5319 -0.0827 32712TIP3 H154710 9.597 5.297 11.841 -0.1972 0.4063 0.1587 32712TIP3 H254711 9.557 5.354 11.975 -0.8166 -0.8954 0.5415 32713TIP3 OH254712 11.211 6.410 10.382 0.8245 0.4187 -0.2155 32713TIP3 H154713 11.224 6.335 10.325 -0.6441 -0.9986 1.2084 32713TIP3 H254714 11.298 6.450 10.389 1.6941 -1.2791 -0.8385 32714TIP3 OH254715 10.693 0.882 9.297 -0.1636 -0.3261 -0.2834 32714TIP3 H154716 10.780 0.905 9.267 0.2190 0.8678 1.5691 32714TIP3 H254717 10.706 0.845 9.385 -1.5403 0.4523 0.2873 32715TIP3 OH254718 4.077 10.520 10.418 -0.2836 0.2482 -0.1866 32715TIP3 H154719 4.015 10.583 10.381 -1.3898 -0.3760 0.5472 32715TIP3 H254720 4.042 10.434 10.393 1.0492 -0.1076 -0.9251 32716TIP3 OH254721 6.079 0.990 8.146 -0.1054 0.3168 0.4046 32716TIP3 H154722 6.085 0.897 8.168 -0.8964 0.2691 0.4453 32716TIP3 H254723 6.139 1.000 8.072 -0.2794 -0.2969 0.1699 32717TIP3 OH254724 0.756 8.435 12.741 0.3773 0.4602 -0.1796 32717TIP3 H154725 0.662 8.437 12.758 0.6135 1.2880 1.1426 32717TIP3 H254726 0.766 8.481 12.658 -0.6267 -2.0110 -1.7669 32718TIP3 OH254727 8.265 0.226 11.429 0.4894 0.2462 0.1832 32718TIP3 H154728 8.297 0.287 11.363 0.6473 -0.9554 -0.8767 32718TIP3 H254729 8.169 0.238 11.428 0.5630 0.9529 0.4889 32719TIP3 OH254730 1.151 5.941 1.129 -0.0057 0.3301 0.4782 32719TIP3 H154731 1.099 5.959 1.208 0.4930 -0.2651 0.9580 32719TIP3 H254732 1.122 5.854 1.102 -0.8152 0.8956 -0.5279 32720TIP3 OH254733 9.577 4.492 1.061 -0.1323 -0.4769 0.2059 32720TIP3 H154734 9.490 4.462 1.087 -0.1145 0.1818 1.0872 32720TIP3 H254735 9.577 4.586 1.081 0.5574 -0.3405 -0.4047 32721TIP3 OH254736 1.303 5.317 12.509 0.2986 -0.1206 0.1536 32721TIP3 H154737 1.282 5.224 12.504 0.4068 -0.1851 0.8162 32721TIP3 H254738 1.282 5.341 12.599 -3.4348 1.3908 -0.8917 32722TIP3 OH254739 4.584 7.909 9.149 -0.4575 0.1574 0.2902 32722TIP3 H154740 4.671 7.901 9.111 -0.4334 0.2788 0.3199 32722TIP3 H254741 4.533 7.956 9.083 -0.2647 0.8695 0.6456 32723TIP3 OH254742 8.667 11.021 3.236 0.7853 -0.2260 0.3810 32723TIP3 H154743 8.684 10.975 3.318 1.6345 0.6605 0.7280 32723TIP3 H254744 8.725 10.979 3.173 0.1815 -0.8625 0.2351 32724TIP3 OH254745 3.452 4.915 12.167 -0.4657 -0.3959 0.3332 32724TIP3 H154746 3.516 4.848 12.143 -1.2857 -1.1520 0.1977 32724TIP3 H254747 3.459 4.981 12.098 0.1555 -0.4752 0.3147 32725TIP3 OH254748 2.591 10.777 0.311 -0.4704 -0.1618 0.8515 32725TIP3 H154749 2.674 10.731 0.327 -0.3782 0.4036 2.1244 32725TIP3 H254750 2.613 10.869 0.321 -0.9308 0.1071 -0.4275 32726TIP3 OH254751 2.919 3.494 10.035 0.1460 -0.5225 0.1558 32726TIP3 H154752 2.886 3.493 10.125 0.6378 -1.9298 0.3421 32726TIP3 H254753 2.848 3.532 9.984 0.1909 1.1438 1.2348 32727TIP3 OH254754 10.207 3.509 3.771 0.0267 0.6224 0.2833 32727TIP3 H154755 10.240 3.420 3.785 -1.3810 0.0114 -0.0952 32727TIP3 H254756 10.272 3.550 3.714 1.6097 0.4515 1.8483 32728TIP3 OH254757 2.259 2.952 2.993 0.7027 0.3160 -0.0050 32728TIP3 H154758 2.190 3.007 2.955 1.6905 1.9605 0.4826 32728TIP3 H254759 2.327 2.949 2.925 0.6204 -0.3981 -0.0625 32729TIP3 OH254760 8.985 9.170 9.484 0.1931 -0.2031 -0.3100 32729TIP3 H154761 8.894 9.147 9.503 0.6008 -0.3127 1.8491 32729TIP3 H254762 8.980 9.237 9.416 -1.5777 0.6574 0.6151 32730TIP3 OH254763 4.228 6.274 11.682 -0.0814 0.3986 0.1292 32730TIP3 H154764 4.227 6.178 11.676 -0.7595 0.4141 -0.0929 32730TIP3 H254765 4.225 6.303 11.591 -0.2156 0.6287 0.2074 32731TIP3 OH254766 8.011 9.710 9.428 0.2126 -0.4214 -0.3134 32731TIP3 H154767 8.028 9.784 9.487 2.0437 -0.2855 -0.9474 32731TIP3 H254768 7.916 9.700 9.429 -0.0976 1.9551 -0.2311 32732TIP3 OH254769 8.401 0.884 10.199 -0.1258 0.2805 0.8664 32732TIP3 H154770 8.368 0.799 10.227 -0.1344 -0.1670 -0.4428 32732TIP3 H254771 8.394 0.882 10.103 1.3322 1.1541 0.7232 32733TIP3 OH254772 4.376 1.497 2.099 -0.1096 0.2568 -0.2954 32733TIP3 H154773 4.436 1.567 2.074 -0.4279 0.7299 0.2339 32733TIP3 H254774 4.301 1.508 2.041 -1.0611 1.6574 1.1351 32734TIP3 OH254775 7.295 2.186 12.097 -0.3348 -0.2992 0.0071 32734TIP3 H154776 7.206 2.157 12.076 -1.3446 0.5550 2.6860 32734TIP3 H254777 7.335 2.110 12.140 -1.2448 0.5049 2.4495 32735TIP3 OH254778 5.683 0.835 10.257 -0.1186 -0.0167 0.5126 32735TIP3 H154779 5.626 0.849 10.333 -1.8611 0.0801 -0.7636 32735TIP3 H254780 5.642 0.764 10.208 0.3117 0.7067 -0.9522 32736TIP3 OH254781 1.665 7.301 7.964 -0.6332 -0.2238 -0.0584 32736TIP3 H154782 1.736 7.363 7.979 -0.4599 0.0291 -1.7387 32736TIP3 H254783 1.703 7.215 7.981 0.4459 -0.1803 -2.0181 32737TIP3 OH254784 9.970 5.203 4.233 0.0116 -0.4354 0.2725 32737TIP3 H154785 9.951 5.286 4.189 -0.2082 -0.1058 0.9593 32737TIP3 H254786 10.061 5.211 4.261 0.3736 -0.9306 -0.7097 32738TIP3 OH254787 8.810 2.503 1.607 0.6589 0.2595 -0.1007 32738TIP3 H154788 8.775 2.564 1.672 1.5430 2.3988 -1.5211 32738TIP3 H254789 8.733 2.456 1.575 -0.1838 1.1742 0.5021 32739TIP3 OH254790 2.729 10.379 3.953 0.2193 -0.7210 0.3575 32739TIP3 H154791 2.774 10.442 4.009 0.3271 -0.1117 -0.3846 32739TIP3 H254792 2.781 10.299 3.960 0.4256 -0.5442 0.8582 32740TIP3 OH254793 4.876 0.683 12.627 0.5437 -0.0314 0.2187 32740TIP3 H154794 4.968 0.706 12.616 0.4898 0.0592 -0.0462 32740TIP3 H254795 4.837 0.759 12.670 -0.1013 1.3586 -2.6020 32741TIP3 OH254796 9.288 10.381 12.912 0.2487 -0.1942 0.1987 32741TIP3 H154797 9.209 10.408 12.960 0.1357 -1.1386 0.5666 32741TIP3 H254798 9.312 10.458 12.860 2.0166 2.0314 3.8670 32742TIP3 OH254799 7.394 8.364 2.027 -0.3464 0.3477 0.5181 32742TIP3 H154800 7.312 8.361 1.979 -0.6619 -1.1094 1.1043 32742TIP3 H254801 7.396 8.283 2.078 1.3739 0.4183 0.6445 32743TIP3 OH254802 7.857 1.550 12.556 -0.3569 -0.0610 0.6257 32743TIP3 H154803 7.911 1.511 12.487 0.5806 -0.8843 1.7715 32743TIP3 H254804 7.846 1.479 12.620 0.0767 1.1055 2.0383 32744TIP3 OH254805 6.549 7.453 1.457 0.1312 0.1439 -0.8547 32744TIP3 H154806 6.610 7.414 1.519 -0.0310 0.9306 -0.1933 32744TIP3 H254807 6.547 7.391 1.384 -1.5401 -2.0736 0.9313 32745TIP3 OH254808 4.188 3.675 3.438 -0.5059 0.0344 0.4250 32745TIP3 H154809 4.101 3.701 3.406 -0.3016 -1.1357 -1.2142 32745TIP3 H254810 4.169 3.608 3.503 -0.8473 0.3905 0.7035 32746TIP3 OH254811 6.674 0.612 8.787 -0.3532 0.2574 -0.4741 32746TIP3 H154812 6.644 0.689 8.740 -0.1943 1.1146 0.7791 32746TIP3 H254813 6.736 0.646 8.851 0.6016 -1.0608 -0.6649 32747TIP3 OH254814 0.333 8.674 8.133 -0.2284 -0.3580 -0.1036 32747TIP3 H154815 0.393 8.661 8.206 -1.1935 -0.9066 0.6212 32747TIP3 H254816 0.388 8.670 8.055 0.8002 0.1149 0.5844 32748TIP3 OH254817 6.517 9.433 4.458 0.2166 -0.3304 0.6333 32748TIP3 H154818 6.421 9.433 4.450 0.3093 0.1135 -0.6953 32748TIP3 H254819 6.541 9.341 4.451 -0.1371 -0.5102 1.5635 32749TIP3 OH254820 4.379 5.483 0.586 0.7156 0.0254 -0.6441 32749TIP3 H154821 4.297 5.441 0.561 0.6899 -0.0972 -0.3587 32749TIP3 H254822 4.420 5.508 0.503 -0.2035 1.2432 -0.7599 32750TIP3 OH254823 3.700 4.336 9.664 0.1392 -0.1748 -0.0320 32750TIP3 H154824 3.633 4.301 9.605 0.6370 0.2518 -0.8827 32750TIP3 H254825 3.650 4.384 9.731 -0.4168 -0.0407 -0.5290 32751TIP3 OH254826 9.690 6.442 9.277 0.4258 -0.4924 0.4341 32751TIP3 H154827 9.628 6.513 9.286 0.1787 -0.8635 1.9367 32751TIP3 H254828 9.649 6.382 9.214 -1.0979 -1.0539 1.8765 32752TIP3 OH254829 8.464 7.581 0.353 0.2110 -0.2215 -0.0578 32752TIP3 H154830 8.486 7.550 0.441 -3.8828 -0.3118 1.1418 32752TIP3 H254831 8.505 7.666 0.346 0.6082 -0.1906 2.0000 32753TIP3 OH254832 10.097 5.841 10.596 0.2725 -0.5360 -0.3740 32753TIP3 H154833 10.079 5.935 10.595 -1.8485 -0.8243 1.2169 32753TIP3 H254834 10.057 5.808 10.516 0.5746 -0.1349 -0.6908 32754TIP3 OH254835 2.036 6.762 10.840 0.1355 0.0723 0.0640 32754TIP3 H154836 2.035 6.668 10.855 0.4613 0.0520 -0.0403 32754TIP3 H254837 1.946 6.783 10.812 0.6723 -0.6070 -2.3504 32755TIP3 OH254838 7.891 0.085 0.612 0.0149 0.2110 0.2630 32755TIP3 H154839 7.806 0.086 0.569 -0.8357 1.4220 1.8503 32755TIP3 H254840 7.931 0.003 0.585 -0.4678 0.8412 -2.7091 32756TIP3 OH254841 8.479 3.162 9.406 0.5486 0.0187 -0.1058 32756TIP3 H154842 8.525 3.181 9.488 0.7223 -0.4165 -0.1010 32756TIP3 H254843 8.442 3.075 9.419 0.6446 -0.0831 -0.5197 32757TIP3 OH254844 5.535 1.737 10.569 -0.0117 0.1363 0.3043 32757TIP3 H154845 5.621 1.738 10.527 -0.3747 2.9328 -0.5965 32757TIP3 H254846 5.473 1.722 10.497 -0.4109 1.1656 0.4072 32758TIP3 OH254847 1.597 6.225 8.379 -0.3425 0.4209 -0.6677 32758TIP3 H154848 1.603 6.130 8.374 -0.7597 0.3581 -0.0798 32758TIP3 H254849 1.556 6.251 8.296 -1.7791 -0.0670 -0.1417 32759TIP3 OH254850 11.224 0.663 3.716 0.2009 -0.4322 0.0727 32759TIP3 H154851 11.291 0.595 3.714 -0.2475 -0.8648 -0.7036 32759TIP3 H254852 11.199 0.676 3.625 0.1178 0.6252 0.2265 32760TIP3 OH254853 9.677 7.733 4.128 0.5525 -0.2099 0.1982 32760TIP3 H154854 9.640 7.705 4.211 0.8042 1.7699 1.0386 32760TIP3 H254855 9.606 7.720 4.064 0.4827 -2.0836 0.6118 32761TIP3 OH254856 7.637 7.436 2.952 0.0727 -0.1446 -0.4783 32761TIP3 H154857 7.673 7.481 3.029 1.8937 0.9848 -1.8875 32761TIP3 H254858 7.663 7.491 2.878 -0.9676 -1.5680 -1.9745 32762TIP3 OH254859 5.268 9.980 11.354 -0.3692 0.0500 0.0823 32762TIP3 H154860 5.361 9.980 11.376 0.1397 0.0609 -1.9002 32762TIP3 H254861 5.243 9.888 11.356 0.2334 -0.1678 -1.4274 32763TIP3 OH254862 7.813 6.343 11.600 0.7616 -0.5061 -0.2939 32763TIP3 H154863 7.820 6.381 11.688 -1.5285 -0.1742 -0.1982 32763TIP3 H254864 7.794 6.418 11.544 2.8061 -0.6237 -1.2252 32764TIP3 OH254865 3.458 11.324 10.791 -0.0819 0.2141 0.0730 32764TIP3 H154866 3.539 11.346 10.837 0.5781 -0.6777 -0.6138 32764TIP3 H254867 3.481 11.331 10.698 -0.8180 0.0262 -0.1258 32765TIP3 OH254868 4.684 8.815 8.680 0.1560 -0.1801 -0.2153 32765TIP3 H154869 4.632 8.850 8.608 1.6252 0.7552 -0.8634 32765TIP3 H254870 4.748 8.757 8.637 0.7216 -0.0065 0.3747 32766TIP3 OH254871 8.028 4.106 10.947 0.3765 -0.2801 -0.4847 32766TIP3 H154872 8.103 4.163 10.933 0.0976 0.7908 1.9279 32766TIP3 H254873 8.060 4.018 10.927 2.0442 0.2346 -0.1654 32767TIP3 OH254874 0.798 9.921 0.477 -0.1877 -0.2541 0.1801 32767TIP3 H154875 0.764 9.833 0.463 -1.3300 0.4903 -2.2359 32767TIP3 H254876 0.779 9.940 0.569 -0.1390 -2.3966 0.6865 32768TIP3 OH254877 11.862 1.707 2.123 -0.1453 -0.0349 -0.2294 32768TIP3 H154878 11.920 1.675 2.193 0.8251 -1.4190 -1.6051 32768TIP3 H254879 11.921 1.746 2.059 -1.0442 1.4202 -0.2339 32769TIP3 OH254880 10.011 6.198 1.285 0.0187 0.1253 0.5728 32769TIP3 H154881 10.100 6.163 1.288 0.2178 0.5985 0.3883 32769TIP3 H254882 9.994 6.230 1.373 -0.2643 -0.6632 0.8112 32770TIP3 OH254883 7.793 10.060 0.985 0.2948 -0.0131 -0.0422 32770TIP3 H154884 7.731 9.987 0.980 -1.6115 1.4078 1.2623 32770TIP3 H254885 7.854 10.035 1.054 0.1487 -0.6758 -0.1402 32771TIP3 OH254886 2.349 11.322 1.221 0.2454 -0.0079 -0.5141 32771TIP3 H154887 2.296 11.339 1.143 1.1693 -0.3682 -1.2406 32771TIP3 H254888 2.349 11.406 1.267 -0.9884 -0.0118 -0.4569 32772TIP3 OH254889 2.005 0.329 2.341 -0.0445 -0.4176 0.2575 32772TIP3 H154890 2.032 0.266 2.408 -0.1276 0.7007 1.3761 32772TIP3 H254891 1.937 0.381 2.383 2.8991 3.2403 0.9919 32773TIP3 OH254892 3.676 9.320 2.599 0.1358 -1.0553 0.5075 32773TIP3 H154893 3.655 9.339 2.690 -2.0095 -0.9474 0.0429 32773TIP3 H254894 3.714 9.233 2.601 0.8069 -0.7627 1.5692 32774TIP3 OH254895 8.658 3.889 1.962 -0.4615 0.0860 0.1301 32774TIP3 H154896 8.736 3.845 1.997 -0.2300 -0.5399 -1.0894 32774TIP3 H254897 8.660 3.976 2.000 1.4221 0.4270 -0.6488 32775TIP3 OH254898 2.020 9.083 8.999 -0.0133 -0.5801 0.0035 32775TIP3 H154899 2.049 9.133 9.075 -2.4086 -1.2359 1.4690 32775TIP3 H254900 1.949 9.135 8.962 -2.2512 -2.5098 1.2906 32776TIP3 OH254901 4.419 0.073 1.142 -0.0034 -0.6390 -0.3200 32776TIP3 H154902 4.487 0.133 1.113 -1.3201 0.1735 -1.9470 32776TIP3 H254903 4.424 0.073 1.237 -0.5209 2.8113 -0.1741 32777TIP3 OH254904 8.729 2.214 3.442 -0.2749 -0.6598 0.2434 32777TIP3 H154905 8.679 2.201 3.362 0.3147 -0.9663 -0.0784 32777TIP3 H254906 8.687 2.156 3.506 -0.3397 -0.9000 -0.0174 32778TIP3 OH254907 10.265 5.673 9.428 -0.8933 0.6376 0.0622 32778TIP3 H154908 10.327 5.746 9.437 -2.3689 1.9912 -0.3319 32778TIP3 H254909 10.291 5.630 9.346 -2.4633 3.2550 -1.9337 32779TIP3 OH254910 2.782 7.716 0.786 -0.1271 -0.2377 -0.0916 32779TIP3 H154911 2.712 7.669 0.832 -0.3124 -0.5968 -0.7246 32779TIP3 H254912 2.837 7.646 0.749 0.4259 0.0439 0.1916 32780TIP3 OH254913 5.516 1.522 12.453 -0.2603 0.7464 -0.1767 32780TIP3 H154914 5.596 1.575 12.451 0.1430 0.1259 -0.5919 32780TIP3 H254915 5.447 1.582 12.424 0.4841 0.5484 -2.4980 32781TIP3 OH254916 1.930 8.646 9.060 0.1542 0.4918 0.0334 32781TIP3 H154917 1.855 8.654 9.119 -0.5952 0.9533 -0.9465 32781TIP3 H254918 1.980 8.572 9.094 0.2926 1.3561 1.8298 32782TIP3 OH254919 1.195 10.315 10.902 -0.0078 0.4872 0.1127 32782TIP3 H154920 1.118 10.258 10.914 0.5874 -0.4527 -0.3958 32782TIP3 H254921 1.269 10.261 10.932 0.4821 1.3187 0.4278 32783TIP3 OH254922 7.270 11.445 8.442 0.5565 0.1387 -0.2508 32783TIP3 H154923 7.185 11.488 8.433 0.4720 0.5120 1.8312 32783TIP3 H254924 7.262 11.364 8.392 -2.3236 -1.5942 2.5816 32784TIP3 OH254925 10.942 2.292 9.807 -0.4065 -0.4119 0.3809 32784TIP3 H154926 10.952 2.207 9.763 1.3620 -0.4989 0.8558 32784TIP3 H254927 10.878 2.275 9.876 -0.0539 -1.3767 0.4892 32785TIP3 OH254928 2.772 8.807 3.312 -0.0341 -0.0086 -0.1105 32785TIP3 H154929 2.683 8.785 3.282 -0.5413 -0.2326 1.4868 32785TIP3 H254930 2.829 8.749 3.262 -0.9397 -1.1941 0.1907 32786TIP3 OH254931 6.716 1.677 1.181 0.2202 0.8192 -0.5604 32786TIP3 H154932 6.677 1.747 1.234 -0.4139 1.2089 -1.4970 32786TIP3 H254933 6.730 1.605 1.242 -0.2069 1.3601 0.1924 32787TIP3 OH254934 3.886 3.517 1.410 -0.7263 0.0239 0.1081 32787TIP3 H154935 3.898 3.529 1.316 1.5324 1.0694 0.4673 32787TIP3 H254936 3.913 3.427 1.426 -2.7045 -0.7128 -0.4242 32788TIP3 OH254937 8.251 5.787 0.458 -0.7549 -0.1549 -0.1101 32788TIP3 H154938 8.183 5.806 0.523 0.1852 0.6108 0.6895 32788TIP3 H254939 8.328 5.763 0.509 -1.3044 -4.7415 -1.0038 32789TIP3 OH254940 1.961 6.914 0.848 0.3635 0.0007 -0.4870 32789TIP3 H154941 1.919 6.898 0.763 0.0081 1.0066 -0.5178 32789TIP3 H254942 2.040 6.963 0.826 -0.1248 0.9596 -0.2095 32790TIP3 OH254943 5.102 8.495 9.492 -0.2758 -0.0365 0.0583 32790TIP3 H154944 5.182 8.457 9.527 0.5820 2.4841 1.0743 32790TIP3 H254945 5.042 8.499 9.566 0.2097 1.8593 0.4201 32791TIP3 OH254946 6.294 0.621 0.387 -0.2360 -0.1024 -0.1702 32791TIP3 H154947 6.262 0.615 0.296 1.0968 -2.9619 -0.5275 32791TIP3 H254948 6.388 0.632 0.379 -0.0126 -1.1003 0.8551 32792TIP3 OH254949 7.219 5.493 11.312 0.1687 -0.5130 0.2102 32792TIP3 H154950 7.254 5.424 11.257 -1.7388 -2.1766 0.9618 32792TIP3 H254951 7.282 5.502 11.384 1.0944 -0.5045 -0.5885 32793TIP3 OH254952 1.051 9.961 11.750 0.2347 -0.2405 0.2696 32793TIP3 H154953 1.132 9.994 11.710 -0.5559 0.9873 -0.3902 32793TIP3 H254954 1.056 9.991 11.841 0.5371 -0.2157 0.2464 32794TIP3 OH254955 5.053 1.452 2.654 -0.2405 -0.1404 -0.0330 32794TIP3 H154956 5.036 1.546 2.645 -0.5886 -0.3241 -1.6675 32794TIP3 H254957 4.968 1.411 2.635 -0.0206 -0.7929 0.3855 32795TIP3 OH254958 3.927 9.099 1.953 0.0784 0.2135 0.7088 32795TIP3 H154959 3.876 9.174 1.982 -0.4543 -0.2335 0.9582 32795TIP3 H254960 3.969 9.067 2.033 1.0342 0.7842 0.4466 32796TIP3 OH254961 10.739 8.884 10.357 -0.1196 -0.1453 0.2734 32796TIP3 H154962 10.674 8.887 10.287 1.7033 -0.4533 -1.5283 32796TIP3 H254963 10.702 8.824 10.422 -1.4402 -0.6483 -0.8916 32797TIP3 OH254964 1.191 5.536 1.021 0.3563 -0.0527 0.4371 32797TIP3 H154965 1.171 5.571 0.934 -0.7304 1.7917 1.3512 32797TIP3 H254966 1.286 5.522 1.020 0.1760 -1.5863 -1.5118 32798TIP3 OH254967 5.896 5.198 8.654 0.4601 -0.0902 -0.2300 32798TIP3 H154968 5.875 5.170 8.565 0.5666 -0.2406 -0.2071 32798TIP3 H254969 5.984 5.234 8.648 0.8597 -1.0019 0.0075 32799TIP3 OH254970 5.533 8.202 12.470 -0.1299 -0.0983 -0.0294 32799TIP3 H154971 5.609 8.169 12.421 0.0041 1.8687 -1.2615 32799TIP3 H254972 5.568 8.274 12.522 -0.0597 -2.6834 3.9159 32800TIP3 OH254973 0.949 7.165 12.717 0.2706 0.4828 0.4833 32800TIP3 H154974 1.023 7.222 12.736 -0.9141 1.5072 2.3359 32800TIP3 H254975 0.874 7.224 12.708 -0.4064 -0.5392 -1.0860 32801TIP3 OH254976 8.077 6.457 5.244 -0.3767 0.4053 -0.3380 32801TIP3 H154977 8.165 6.492 5.261 -0.3195 -0.0618 0.4008 32801TIP3 H254978 8.019 6.531 5.260 0.0063 1.5214 -3.4907 32802TIP3 OH254979 6.457 11.173 3.741 -0.5000 -0.2077 -0.5371 32802TIP3 H154980 6.405 11.137 3.813 -0.2482 0.1564 -0.1660 32802TIP3 H254981 6.413 11.255 3.719 0.8347 0.9647 0.9142 32803TIP3 OH254982 3.820 11.660 2.592 -0.0251 -0.2042 0.1082 32803TIP3 H154983 3.816 11.565 2.601 1.7899 -0.2715 0.7235 32803TIP3 H254984 3.835 11.693 2.681 -2.2323 0.8356 0.1736 32804TIP3 OH254985 2.502 2.344 3.375 0.0863 -0.4036 0.5400 32804TIP3 H154986 2.493 2.435 3.346 0.6929 -0.6736 -0.5416 32804TIP3 H254987 2.414 2.308 3.368 -0.2640 0.2195 1.4591 32805TIP3 OH254988 5.961 2.168 2.605 -0.1649 0.3883 0.1929 32805TIP3 H154989 6.031 2.233 2.609 0.8478 -0.6876 1.0319 32805TIP3 H254990 6.006 2.086 2.585 -1.4939 0.0424 -1.6134 32806TIP3 OH254991 8.435 8.984 3.354 -0.7096 -0.2607 -0.1478 32806TIP3 H154992 8.510 9.040 3.337 -0.3406 -0.8126 -0.3753 32806TIP3 H254993 8.367 9.043 3.385 0.0496 0.1635 0.7643 32807TIP3 OH254994 3.406 1.024 1.108 -0.1563 -0.1595 0.3171 32807TIP3 H154995 3.487 1.071 1.088 0.5661 -0.5275 2.1549 32807TIP3 H254996 3.426 0.976 1.188 -2.0002 -0.7945 0.4357 32808TIP3 OH254997 4.094 2.254 0.051 -0.4275 -0.1248 -0.3256 32808TIP3 H154998 4.181 2.281 0.021 0.7872 -0.8416 2.3044 32808TIP3 H254999 4.047 2.231 -0.030 1.1918 1.8906 -1.9738 32809TIP3 OH255000 9.126 0.201 2.723 0.1908 -0.5886 -0.7851 32809TIP3 H155001 9.036 0.172 2.712 0.6620 -2.0161 -1.0952 32809TIP3 H255002 9.159 0.148 2.796 0.3630 0.9609 0.3107 32810TIP3 OH255003 1.339 6.273 12.641 0.1211 -0.1353 -0.2349 32810TIP3 H155004 1.269 6.317 12.592 -0.6807 0.2098 1.1655 32810TIP3 H255005 1.382 6.344 12.689 -0.5449 -0.6993 1.2713 32811TIP3 OH255006 5.236 0.799 2.194 -0.5084 -0.2373 0.1588 32811TIP3 H155007 5.164 0.842 2.149 -0.4960 0.5870 0.9082 32811TIP3 H255008 5.312 0.855 2.177 -0.0509 -1.0349 -0.5262 32812TIP3 OH255009 5.652 9.386 2.533 0.2069 -0.2883 0.2263 32812TIP3 H155010 5.717 9.433 2.481 1.2801 -1.4146 0.4880 32812TIP3 H255011 5.683 9.295 2.533 -2.8252 -1.4591 -1.8816 32813TIP3 OH255012 9.910 0.016 11.275 0.2244 -0.1246 0.0843 32813TIP3 H155013 10.000 0.044 11.293 -0.0427 -0.0395 1.4135 32813TIP3 H255014 9.857 0.093 11.291 0.0655 0.5062 -2.9615 32814TIP3 OH255015 9.019 9.488 12.240 -0.3342 -0.5369 0.4944 32814TIP3 H155016 9.109 9.497 12.206 -0.7724 0.0252 -0.5796 32814TIP3 H255017 8.980 9.420 12.185 -0.2787 -1.4918 1.6160 32815TIP3 OH255018 6.052 5.531 3.837 0.3403 -0.2395 0.0997 32815TIP3 H155019 6.049 5.586 3.915 -0.7984 0.6389 -0.5309 32815TIP3 H255020 6.122 5.468 3.854 -0.6791 -0.8397 2.3478 32816TIP3 OH255021 1.536 5.350 11.624 -0.3099 -0.2402 0.2229 32816TIP3 H155022 1.588 5.390 11.555 -0.6363 1.1051 0.7185 32816TIP3 H255023 1.466 5.303 11.578 1.2072 -1.9577 -0.4403 32817TIP3 OH255024 2.835 1.487 8.947 -0.3725 -0.5490 -0.2092 32817TIP3 H155025 2.885 1.502 8.867 0.1801 -1.9496 -0.1645 32817TIP3 H255026 2.883 1.534 9.016 1.3200 -2.3840 -0.0427 32818TIP3 OH255027 1.882 5.517 12.280 -0.8231 0.1789 0.2560 32818TIP3 H155028 1.862 5.520 12.186 -1.6609 -2.1607 0.3052 32818TIP3 H255029 1.818 5.577 12.320 -1.0661 0.4846 -0.5689 32819TIP3 OH255030 9.228 10.661 11.596 0.3439 0.0727 0.2135 32819TIP3 H155031 9.314 10.641 11.561 0.4754 -0.5056 0.8479 32819TIP3 H255032 9.215 10.598 11.667 -0.9947 -0.4554 -0.4725 32820TIP3 OH255033 9.003 8.697 9.633 -0.2147 -0.2874 -0.6971 32820TIP3 H155034 9.022 8.789 9.655 0.0235 0.2110 -2.7815 32820TIP3 H255035 8.908 8.695 9.619 -0.1593 -0.2286 -1.1136 32821TIP3 OH255036 9.608 8.551 10.393 -0.3081 -0.3263 -0.0554 32821TIP3 H155037 9.544 8.530 10.325 -0.6757 -0.2443 0.2593 32821TIP3 H255038 9.564 8.618 10.446 0.0415 -0.2705 0.1606 32822TIP3 OH255039 5.389 2.860 3.302 -1.0257 -0.8201 0.2694 32822TIP3 H155040 5.419 2.922 3.236 -1.3894 0.8196 1.5614 32822TIP3 H255041 5.305 2.896 3.332 1.0930 1.2673 4.8212 32823TIP3 OH255042 4.356 6.168 10.282 0.1103 -0.5158 0.3419 32823TIP3 H155043 4.329 6.259 10.278 -2.8694 -1.3327 -1.4028 32823TIP3 H255044 4.419 6.159 10.210 -0.4012 -0.0357 -0.1791 32824TIP3 OH255045 0.615 7.765 4.104 -0.2594 -0.5128 1.0092 32824TIP3 H155046 0.598 7.679 4.144 -3.0418 -0.5606 -0.0096 32824TIP3 H255047 0.541 7.777 4.044 0.2564 2.4514 0.8571 32825TIP3 OH255048 5.850 5.568 4.057 -0.5032 0.3503 -0.4089 32825TIP3 H155049 5.781 5.525 4.108 0.7723 1.1676 2.1412 32825TIP3 H255050 5.841 5.661 4.077 1.7791 0.4056 0.6405 32826TIP3 OH255051 8.597 4.060 1.046 -0.4587 -0.2108 0.6886 32826TIP3 H155052 8.666 4.011 1.002 -0.4080 0.7851 -0.3694 32826TIP3 H255053 8.641 4.105 1.118 -0.1776 -0.2822 0.5616 32827TIP3 OH255054 3.379 0.933 3.093 0.3054 -0.1601 0.0791 32827TIP3 H155055 3.427 0.996 3.039 0.2846 -0.5894 -0.4571 32827TIP3 H255056 3.310 0.984 3.134 -0.5350 -0.0665 -1.3932 32828TIP3 OH255057 0.733 6.577 3.367 -0.7933 -0.8033 0.3269 32828TIP3 H155058 0.717 6.498 3.419 -1.8093 -1.1046 -0.4012 32828TIP3 H255059 0.646 6.601 3.334 -0.8136 1.5767 1.8594 32829TIP3 OH255060 0.796 11.496 9.775 -0.0936 0.2136 0.2440 32829TIP3 H155061 0.871 11.522 9.722 -1.2121 1.3417 -0.8657 32829TIP3 H255062 0.738 11.451 9.714 -0.3227 -0.6743 1.0880 32830TIP3 OH255063 3.994 8.688 12.827 -0.3742 0.0130 -0.6445 32830TIP3 H155064 3.972 8.781 12.834 0.6315 0.2179 0.0714 32830TIP3 H255065 3.936 8.645 12.889 0.5337 0.4269 0.5311 32831TIP3 OH255066 1.644 1.240 2.885 0.1769 0.5120 0.2493 32831TIP3 H155067 1.690 1.232 2.969 1.0838 -0.0861 -0.2911 32831TIP3 H255068 1.572 1.178 2.892 2.5300 -2.6246 -0.8540 32832TIP3 OH255069 0.298 5.281 8.864 0.1351 0.0540 0.3366 32832TIP3 H155070 0.364 5.233 8.914 0.0519 0.6706 1.0610 32832TIP3 H255071 0.219 5.226 8.869 0.7544 -1.0514 -1.1592 32833TIP3 OH255072 8.330 0.502 10.066 0.2205 0.3890 -0.2791 32833TIP3 H155073 8.266 0.551 10.015 -0.1582 2.7431 2.2161 32833TIP3 H255074 8.404 0.561 10.076 0.2702 0.0666 1.8026 32834TIP3 OH255075 8.547 3.463 3.592 0.1750 -0.1165 0.9071 32834TIP3 H155076 8.548 3.372 3.561 -0.5152 -0.0421 0.6386 32834TIP3 H255077 8.638 3.492 3.584 0.3173 -0.6402 0.5629 32835TIP3 OH255078 4.576 9.585 12.596 -0.4785 -0.2929 0.0069 32835TIP3 H155079 4.582 9.490 12.593 -2.4161 -0.5987 2.4053 32835TIP3 H255080 4.586 9.607 12.689 -0.6660 1.7927 -0.4115 32836TIP3 OH255081 9.593 6.947 9.139 -0.2618 0.1558 -0.2631 32836TIP3 H155082 9.564 6.950 9.048 -1.6508 1.1708 0.1749 32836TIP3 H255083 9.656 7.018 9.147 -1.7298 1.4718 0.0414 32837TIP3 OH255084 2.550 8.246 2.916 -0.5531 0.4395 0.6224 32837TIP3 H155085 2.603 8.237 2.837 -0.6907 1.1326 0.4424 32837TIP3 H255086 2.469 8.200 2.895 -0.3850 0.1752 0.5528 32838TIP3 OH255087 2.734 8.457 3.886 0.0910 -0.1009 -0.0414 32838TIP3 H155088 2.777 8.521 3.830 -1.3921 0.6417 -0.3859 32838TIP3 H255089 2.703 8.507 3.961 -0.4121 -0.5552 0.0627 32839TIP3 OH255090 1.801 6.683 11.362 0.6881 0.2199 0.1594 32839TIP3 H155091 1.751 6.736 11.299 0.5563 -0.1712 -0.0666 32839TIP3 H255092 1.888 6.678 11.323 0.4838 -0.4084 -0.2235 32840TIP3 OH255093 8.119 4.664 4.614 0.9988 -0.4284 -0.2793 32840TIP3 H155094 8.154 4.627 4.533 -0.0737 -0.6349 -0.6612 32840TIP3 H255095 8.064 4.594 4.650 0.6536 0.0297 0.0863 32841TIP3 OH255096 6.802 7.318 8.891 0.0774 0.4339 0.0297 32841TIP3 H155097 6.891 7.304 8.859 0.3875 1.7875 0.2200 32841TIP3 H255098 6.804 7.288 8.982 0.5836 1.2243 0.2896 32842TIP3 OH255099 9.510 2.843 9.682 0.1120 -0.2233 0.5838 32842TIP3 H155100 9.588 2.795 9.707 0.3358 0.5905 1.5445 32842TIP3 H255101 9.506 2.916 9.745 -0.0076 1.2190 -1.0286 32843TIP3 OH255102 5.902 4.056 2.169 0.1710 0.6044 0.1987 32843TIP3 H155103 5.809 4.048 2.151 0.4578 -0.7910 -0.8204 32843TIP3 H255104 5.907 4.079 2.262 -1.1605 -2.8423 1.2983 32844TIP3 OH255105 1.989 9.547 0.358 0.4339 -0.0194 0.4398 32844TIP3 H155106 1.910 9.494 0.372 1.2716 -1.1233 1.1526 32844TIP3 H255107 2.020 9.521 0.271 -1.1194 1.9985 -0.8226 32845TIP3 OH255108 11.255 3.271 12.199 0.2287 -0.4559 -0.2505 32845TIP3 H155109 11.282 3.363 12.207 -0.5694 -0.1176 -1.2628 32845TIP3 H255110 11.310 3.224 12.262 0.7327 0.6971 0.1909 32846TIP3 OH255111 2.995 0.445 11.545 -0.0440 0.1183 -0.2024 32846TIP3 H155112 2.900 0.438 11.535 0.1442 -0.8125 -1.4767 32846TIP3 H255113 3.021 0.362 11.585 0.3888 -0.2080 -1.1461 32847TIP3 OH255114 11.901 11.821 3.615 -0.6037 0.2122 0.0008 32847TIP3 H155115 11.819 11.842 3.572 -1.0944 1.5241 1.4962 32847TIP3 H255116 11.961 11.892 3.589 -1.0802 1.3561 1.8685 32848TIP3 OH255117 8.231 3.381 11.270 -0.6094 -0.1655 0.0942 32848TIP3 H155118 8.206 3.297 11.308 -0.4108 -0.2174 0.1119 32848TIP3 H255119 8.274 3.358 11.188 -0.0639 -0.1107 0.3623 32849TIP3 OH255120 6.502 3.067 11.379 -0.6758 -0.1468 0.0370 32849TIP3 H155121 6.521 3.147 11.428 -1.1462 0.2349 -0.3950 32849TIP3 H255122 6.419 3.035 11.415 0.8035 -1.9690 2.1194 32850TIP3 OH255123 1.726 6.453 2.139 -0.1301 0.2464 0.1177 32850TIP3 H155124 1.774 6.476 2.219 2.0996 -1.8324 -0.4982 32850TIP3 H255125 1.634 6.465 2.162 0.5250 1.8419 2.2479 32851TIP3 OH255126 2.756 8.503 12.374 0.0443 -0.2379 0.7164 32851TIP3 H155127 2.820 8.566 12.342 -0.1041 -0.7295 -0.6350 32851TIP3 H255128 2.740 8.528 12.464 0.5983 1.1484 0.4517 32852TIP3 OH255129 2.707 1.254 1.712 -0.2521 0.4122 0.6572 32852TIP3 H155130 2.620 1.218 1.699 -0.5860 -0.0640 3.6344 32852TIP3 H255131 2.766 1.189 1.675 -1.0809 -0.1750 0.3455 32853TIP3 OH255132 1.882 2.928 0.895 0.6274 -0.4746 -0.2653 32853TIP3 H155133 1.853 2.963 0.979 -0.1313 -1.0821 -0.2660 32853TIP3 H255134 1.975 2.908 0.908 0.3854 -1.1034 0.6140 32854TIP3 OH255135 2.086 9.211 2.997 0.1282 0.0838 0.0130 32854TIP3 H155136 2.075 9.168 3.082 -0.4794 -2.0263 -1.0371 32854TIP3 H255137 2.032 9.289 3.002 -1.1289 -0.8086 1.0609 32855TIP3 OH255138 2.410 0.917 3.897 0.2354 0.0163 0.7837 32855TIP3 H155139 2.382 1.004 3.867 -3.4979 -2.1777 -3.2166 32855TIP3 H255140 2.505 0.918 3.886 0.2145 3.2499 -0.1467 32856TIP3 OH255141 0.339 7.675 12.118 -0.4144 -0.2784 0.0469 32856TIP3 H155142 0.286 7.596 12.103 0.5270 -0.7317 -1.1031 32856TIP3 H255143 0.381 7.660 12.202 -0.8899 -0.6322 0.2281 32857TIP3 OH255144 4.787 9.769 1.697 -0.2067 0.4550 -0.1116 32857TIP3 H155145 4.772 9.858 1.663 0.5314 0.3134 -0.8317 32857TIP3 H255146 4.881 9.767 1.717 -0.1933 -0.2050 -0.2328 32858TIP3 OH255147 1.388 11.441 0.561 0.3397 -0.1971 -0.0541 32858TIP3 H155148 1.468 11.454 0.612 0.5481 1.2490 -0.7100 32858TIP3 H255149 1.345 11.526 0.562 -0.9870 -0.8573 -0.0670 32859TIP3 OH255150 7.123 10.046 2.361 0.0176 0.2060 -0.1805 32859TIP3 H155151 7.137 9.990 2.437 0.3086 0.5617 0.0288 32859TIP3 H255152 7.083 9.988 2.296 2.6761 -0.9691 -0.9056 32860TIP3 OH255153 3.961 4.672 11.199 -0.1273 -0.1403 -1.0401 32860TIP3 H155154 4.038 4.715 11.237 0.7778 -1.8048 -0.9223 32860TIP3 H255155 3.926 4.737 11.138 0.8320 0.9910 -0.4362 32861TIP3 OH255156 8.682 5.223 1.544 0.1479 0.2846 0.0507 32861TIP3 H155157 8.772 5.198 1.566 0.4837 1.8891 0.6440 32861TIP3 H255158 8.658 5.164 1.472 1.8777 0.2073 -0.5206 32862TIP3 OH255159 3.354 2.101 4.752 0.2994 0.4663 -0.2483 32862TIP3 H155160 3.291 2.030 4.764 0.6917 0.0169 -0.7800 32862TIP3 H255161 3.392 2.115 4.838 1.2121 -0.9287 -0.3994 32863TIP3 OH255162 10.179 8.958 12.653 -0.5372 -0.6050 -0.1436 32863TIP3 H155163 10.161 8.877 12.700 -0.0957 -0.7619 -0.2470 32863TIP3 H255164 10.102 9.013 12.671 -1.4138 -1.4795 -1.0499 32864TIP3 OH255165 9.915 1.670 3.626 0.7489 0.2643 0.0710 32864TIP3 H155166 9.890 1.579 3.644 0.4657 0.3116 -0.0864 32864TIP3 H255167 9.862 1.695 3.551 1.1587 0.4161 -0.1705 32865TIP3 OH255168 5.840 0.559 11.486 -0.0151 -0.0869 0.4370 32865TIP3 H155169 5.897 0.635 11.490 -1.1595 0.8400 -0.0972 32865TIP3 H255170 5.886 0.496 11.431 0.3562 0.7596 -0.2283 32866TIP3 OH255171 11.328 2.884 9.994 0.1252 -0.2431 -0.0429 32866TIP3 H155172 11.423 2.879 10.004 0.1810 -0.3596 -0.6018 32866TIP3 H255173 11.295 2.803 10.034 0.2299 -0.0578 0.4341 32867TIP3 OH255174 6.517 7.419 3.250 -0.1628 -0.3272 0.0452 32867TIP3 H155175 6.443 7.362 3.270 1.1559 -2.0587 0.1893 32867TIP3 H255176 6.538 7.401 3.159 0.4815 -0.3206 0.1873 32868TIP3 OH255177 8.349 11.164 4.410 0.5369 -0.1568 -0.5435 32868TIP3 H155178 8.255 11.144 4.412 0.6548 -0.6844 0.0516 32868TIP3 H255179 8.387 11.104 4.473 1.0481 1.2848 0.5749 32869TIP3 OH255180 11.282 0.408 11.642 -0.4949 0.0066 0.4152 32869TIP3 H155181 11.352 0.372 11.696 0.6791 0.2075 -0.9206 32869TIP3 H255182 11.270 0.497 11.676 2.2932 1.2168 -1.4159 32870TIP3 OH255183 7.063 10.538 4.153 0.4891 -0.2424 0.7885 32870TIP3 H155184 7.086 10.631 4.149 -0.2118 -0.0729 0.3138 32870TIP3 H255185 6.970 10.538 4.175 0.2355 -0.7930 -0.1994 32871TIP3 OH255186 6.144 1.370 1.062 0.3560 0.1461 0.1431 32871TIP3 H155187 6.097 1.377 0.979 2.5904 0.4604 -1.1590 32871TIP3 H255188 6.150 1.275 1.078 -0.1409 0.0867 0.0215 32872TIP3 OH255189 9.037 0.178 3.062 0.6866 0.2021 0.3316 32872TIP3 H155190 8.964 0.237 3.039 0.2861 1.2603 3.7554 32872TIP3 H255191 9.000 0.090 3.051 -0.0222 0.6433 -1.0783 32873TIP3 OH255192 9.351 3.700 10.212 -0.2978 0.8784 0.1149 32873TIP3 H155193 9.350 3.769 10.279 2.1036 0.4747 0.6678 32873TIP3 H255194 9.358 3.618 10.262 1.7651 0.5873 -0.5418 32874TIP3 OH255195 9.211 5.871 9.417 0.3403 -0.8236 -0.2564 32874TIP3 H155196 9.127 5.838 9.383 1.3686 -0.9086 -2.9242 32874TIP3 H255197 9.252 5.915 9.343 2.0482 0.5090 1.3859 32875TIP3 OH255198 7.610 4.708 9.449 0.7207 -0.6529 -0.1048 32875TIP3 H155199 7.566 4.666 9.523 0.7671 -2.4724 -1.0546 32875TIP3 H255200 7.588 4.653 9.374 -0.4584 1.8635 -1.7659 32876TIP3 OH255201 0.906 7.273 9.505 0.4216 -0.1406 0.9700 32876TIP3 H155202 0.961 7.196 9.487 -0.2718 -0.6109 0.8251 32876TIP3 H255203 0.859 7.249 9.586 1.9147 1.0730 2.2567 32877TIP3 OH255204 1.291 4.011 11.108 0.0077 -0.6267 0.1889 32877TIP3 H155205 1.220 3.997 11.170 -0.9158 1.4441 -0.3294 32877TIP3 H255206 1.259 4.079 11.049 1.1879 -1.8897 -2.0649 32878TIP3 OH255207 8.672 4.755 9.136 -0.1861 -0.7010 -0.1416 32878TIP3 H155208 8.708 4.767 9.048 -1.1939 -2.1038 -0.7926 32878TIP3 H255209 8.658 4.844 9.168 0.5789 -0.1576 -1.2441 32879TIP3 OH255210 4.109 7.880 3.851 -0.2099 -0.3555 -0.5154 32879TIP3 H155211 4.171 7.906 3.783 0.5928 -2.3590 -0.6075 32879TIP3 H255212 4.096 7.786 3.837 -0.5448 -0.6774 1.6808 32880TIP3 OH255213 9.881 2.155 10.090 -0.3428 0.2174 -0.4955 32880TIP3 H155214 9.853 2.095 10.160 -0.2757 1.3508 0.5329 32880TIP3 H255215 9.903 2.097 10.017 -1.8467 -0.9332 -0.1042 32881TIP3 OH255216 10.627 4.741 12.551 0.7032 -0.7624 0.1608 32881TIP3 H155217 10.543 4.777 12.577 0.3190 -2.0425 0.7999 32881TIP3 H255218 10.692 4.801 12.588 0.0894 -0.6568 1.1072 32882TIP3 OH255219 6.972 1.966 10.808 -0.8225 -0.0929 -0.1655 32882TIP3 H155220 7.031 1.892 10.793 -0.2380 -0.2940 2.5338 32882TIP3 H255221 6.931 1.946 10.892 -0.3177 2.8236 0.8871 32883TIP3 OH255222 2.243 1.599 4.124 -0.1535 -0.2169 0.0989 32883TIP3 H155223 2.261 1.593 4.218 0.7962 0.3292 -0.0281 32883TIP3 H255224 2.156 1.639 4.118 -0.5916 -1.0504 0.7429 32884TIP3 OH255225 9.876 8.219 11.643 0.1019 -0.0099 -0.1885 32884TIP3 H155226 9.864 8.290 11.706 -2.0120 -0.7151 0.2563 32884TIP3 H255227 9.789 8.180 11.633 0.5178 -0.4256 -2.9645 32885TIP3 OH255228 0.429 3.224 2.460 -0.2640 -0.3745 0.3217 32885TIP3 H155229 0.340 3.253 2.478 0.2167 1.8466 -0.5992 32885TIP3 H255230 0.422 3.172 2.380 -0.6807 0.1624 0.0066 32886TIP3 OH255231 6.839 4.271 10.398 0.3213 -0.1656 -0.2417 32886TIP3 H155232 6.770 4.321 10.354 -0.7006 -1.5362 -0.2578 32886TIP3 H255233 6.817 4.275 10.491 0.7067 0.0877 -0.1562 32887TIP3 OH255234 8.294 7.009 3.617 -0.1192 1.0503 -0.9805 32887TIP3 H155235 8.245 7.057 3.684 0.3709 0.9990 -0.5840 32887TIP3 H255236 8.236 6.936 3.594 -0.6903 1.5955 -1.2911 32888TIP3 OH255237 6.150 10.329 8.744 -0.0189 0.2497 0.0582 32888TIP3 H155238 6.054 10.328 8.745 -0.0242 -0.0910 1.8724 32888TIP3 H255239 6.174 10.252 8.692 -0.7597 -0.7173 1.0923 32889TIP3 OH255240 8.623 8.445 8.616 0.7511 0.3335 -0.0270 32889TIP3 H155241 8.676 8.514 8.576 -1.2426 1.1779 -1.4003 32889TIP3 H255242 8.664 8.363 8.588 1.3749 0.9542 -0.9866 32890TIP3 OH255243 4.394 1.861 2.408 0.4812 -0.2653 0.3436 32890TIP3 H155244 4.449 1.782 2.413 -0.2779 -0.8328 -0.1291 32890TIP3 H255245 4.431 1.911 2.335 -0.1736 -1.0740 -0.5490 32891TIP3 OH255246 10.187 11.873 8.901 0.3417 -0.2366 -0.0117 32891TIP3 H155247 10.266 11.850 8.950 1.8401 1.2871 -1.5320 32891TIP3 H255248 10.219 11.890 8.812 -2.0967 -1.9643 -1.3286 32892TIP3 OH255249 4.712 3.330 11.344 -0.1728 0.0235 -0.9559 32892TIP3 H155250 4.673 3.305 11.260 -0.4977 -0.9019 -0.5394 32892TIP3 H255251 4.640 3.368 11.394 -0.4757 -1.2519 -0.3662 32893TIP3 OH255252 2.163 6.974 0.158 -0.2336 0.2409 -0.4632 32893TIP3 H155253 2.142 7.009 0.244 -1.6995 2.7770 -1.7126 32893TIP3 H255254 2.238 7.027 0.129 -0.3043 0.0211 -1.0563 32894TIP3 OH255255 4.731 4.712 12.704 0.2598 0.1788 0.4227 32894TIP3 H155256 4.758 4.759 12.625 -0.6029 0.0486 0.0405 32894TIP3 H255257 4.647 4.671 12.680 -1.8106 2.8835 2.3830 32895TIP3 OH255258 1.479 2.835 10.928 0.0022 -0.1588 -0.0397 32895TIP3 H155259 1.444 2.757 10.885 0.8701 0.8109 -2.6866 32895TIP3 H255260 1.567 2.810 10.955 -0.1406 -0.4388 0.1689 32896TIP3 OH255261 2.031 2.659 9.544 -0.6503 -0.2910 0.2448 32896TIP3 H155262 2.088 2.631 9.616 -0.6516 0.7924 0.6915 32896TIP3 H255263 2.083 2.643 9.465 0.3271 0.7059 0.6437 32897TIP3 OH255264 10.918 1.768 12.529 0.4891 -0.0765 -0.4430 32897TIP3 H155265 10.830 1.783 12.493 -0.1171 1.8905 1.6340 32897TIP3 H255266 10.963 1.851 12.517 1.5817 -0.6150 -0.1396 32898TIP3 OH255267 9.181 6.186 3.157 0.0736 -0.1578 0.1938 32898TIP3 H155268 9.150 6.182 3.247 1.3241 -0.5448 0.6286 32898TIP3 H255269 9.211 6.276 3.146 0.0267 -0.1409 0.2042 32899TIP3 OH255270 6.011 11.128 2.845 0.3563 -0.2637 0.0907 32899TIP3 H155271 5.997 11.171 2.930 -0.3167 -0.1818 -0.0552 32899TIP3 H255272 6.049 11.196 2.790 0.9598 -0.3665 0.3757 32900TIP3 OH255273 0.725 8.881 1.590 -0.1543 0.3474 -0.0064 32900TIP3 H155274 0.706 8.974 1.597 1.3667 0.5975 1.4565 32900TIP3 H255275 0.639 8.838 1.595 -0.8580 1.6471 -0.5949 32901TIP3 OH255276 2.391 7.103 1.592 0.6543 0.1486 0.5604 32901TIP3 H155277 2.393 7.194 1.623 -1.9283 -0.1958 2.0653 32901TIP3 H255278 2.396 7.050 1.672 0.6443 -0.9928 -0.1691 32902TIP3 OH255279 3.939 1.272 11.472 0.3416 0.2865 -0.4663 32902TIP3 H155280 3.996 1.195 11.477 0.2575 0.1564 -1.4134 32902TIP3 H255281 3.868 1.252 11.533 -1.0270 -1.5430 -2.4955 32903TIP3 OH255282 8.210 6.651 0.347 0.4508 1.1748 -0.7367 32903TIP3 H155283 8.287 6.704 0.368 -0.0121 2.0526 -1.2049 32903TIP3 H255284 8.143 6.714 0.324 -0.6764 0.4478 0.4572 32904TIP3 OH255285 3.491 5.056 10.885 0.3097 -0.2736 0.0324 32904TIP3 H155286 3.564 4.994 10.876 1.1431 0.6401 0.3103 32904TIP3 H255287 3.441 5.046 10.804 -0.5853 -2.5372 0.7624 32905TIP3 OH255288 5.598 1.872 12.298 0.3682 0.4067 0.7334 32905TIP3 H155289 5.544 1.823 12.236 0.6936 2.0130 -0.9030 32905TIP3 H255290 5.666 1.810 12.325 2.3883 0.5236 -3.3040 32906TIP3 OH255291 7.837 7.826 0.020 0.1002 -0.3384 -0.2675 32906TIP3 H155292 7.886 7.769 0.079 -0.4778 0.7933 1.3791 32906TIP3 H255293 7.890 7.906 0.014 0.2229 -0.4829 -1.4289 32907TIP3 OH255294 6.785 10.206 9.208 0.2457 0.3152 -0.0826 32907TIP3 H155295 6.730 10.285 9.201 0.7351 0.7639 0.9913 32907TIP3 H255296 6.869 10.232 9.170 0.6866 0.6045 1.0454 32908TIP3 OH255297 11.409 7.012 2.394 -0.0042 0.4589 0.4110 32908TIP3 H155298 11.482 7.072 2.383 0.7609 -0.6622 -0.9044 32908TIP3 H255299 11.429 6.964 2.474 0.0748 0.9661 0.7053 32909TIP3 OH255300 3.059 4.215 12.603 -0.3727 0.2666 0.3528 32909TIP3 H155301 3.039 4.223 12.696 -0.0258 0.3905 0.4178 32909TIP3 H255302 2.979 4.178 12.564 -1.6765 2.9435 0.2374 32910TIP3 OH255303 0.146 3.233 2.504 0.6048 -0.3805 0.5850 32910TIP3 H155304 0.079 3.173 2.536 -0.3719 0.7462 0.7156 32910TIP3 H255305 0.160 3.296 2.575 1.2466 -0.1455 0.2702 32911TIP3 OH255306 1.144 2.730 10.129 0.0867 -0.0357 -0.3376 32911TIP3 H155307 1.194 2.657 10.092 0.4384 -0.4089 0.8231 32911TIP3 H255308 1.152 2.718 10.223 -0.1232 1.3338 -0.1315 32912TIP3 OH255309 2.211 1.758 9.411 -0.0738 -0.1248 0.2130 32912TIP3 H155310 2.119 1.784 9.413 -0.1370 -0.3879 0.9113 32912TIP3 H255311 2.257 1.832 9.452 0.2851 0.9756 -2.0444 32913TIP3 OH255312 7.872 4.729 10.546 0.6868 0.7489 0.2184 32913TIP3 H155313 7.860 4.680 10.628 -1.7513 2.7317 1.1638 32913TIP3 H255314 7.808 4.691 10.486 1.7473 0.0054 -0.4878 32914TIP3 OH255315 1.878 6.139 9.983 0.2694 0.0365 0.4856 32914TIP3 H155316 1.833 6.118 9.901 -0.4389 3.2906 -0.0873 32914TIP3 H255317 1.825 6.097 10.050 0.0401 -1.4749 -0.5876 32915TIP3 OH255318 2.639 3.536 3.472 -0.1548 -0.2863 -0.1841 32915TIP3 H155319 2.698 3.528 3.397 -0.0870 -2.0855 0.0354 32915TIP3 H255320 2.694 3.521 3.548 0.0862 2.9626 0.4308 32916TIP3 OH255321 11.814 2.927 10.988 -0.5276 -0.0103 0.1475 32916TIP3 H155322 11.826 2.897 10.899 -1.2620 -1.4640 0.5059 32916TIP3 H255323 11.764 3.009 10.980 0.5821 0.6031 -0.7962 32917TIP3 OH255324 2.662 10.437 7.952 -0.1406 0.4796 -0.1254 32917TIP3 H155325 2.681 10.344 7.940 0.7287 0.5864 0.3194 32917TIP3 H255326 2.624 10.442 8.040 1.5677 0.7580 0.6351 32918TIP3 OH255327 9.050 8.549 4.383 -0.1676 -0.4434 0.4548 32918TIP3 H155328 9.101 8.601 4.446 0.7990 -1.2362 0.3482 32918TIP3 H255329 8.965 8.536 4.426 0.8260 -1.9006 2.1139 32919TIP3 OH255330 10.114 3.600 9.505 0.0596 0.0986 -0.0635 32919TIP3 H155331 10.167 3.640 9.436 -0.8337 2.3698 0.4885 32919TIP3 H255332 10.174 3.538 9.548 1.2306 0.1385 -1.5345 32920TIP3 OH255333 7.610 0.126 0.811 -0.3206 0.1513 -0.2406 32920TIP3 H155334 7.520 0.095 0.804 -0.6907 1.5400 -2.8595 32920TIP3 H255335 7.658 0.052 0.850 -2.2958 -1.1417 -0.1319 32921TIP3 OH255336 10.244 10.123 8.087 0.0881 0.0450 -0.5622 32921TIP3 H155337 10.321 10.068 8.102 0.6846 0.9389 -0.2780 32921TIP3 H255338 10.242 10.136 7.992 -0.7456 -1.4165 -0.7785 32922TIP3 OH255339 10.933 10.689 8.636 0.2140 0.3644 -0.3388 32922TIP3 H155340 10.847 10.719 8.606 0.4422 1.1698 -0.2249 32922TIP3 H255341 10.992 10.763 8.618 0.4520 0.7190 1.6084 32923TIP3 OH255342 5.514 7.143 0.905 0.1020 0.0239 -0.0745 32923TIP3 H155343 5.532 7.231 0.936 0.3543 0.3236 -1.0185 32923TIP3 H255344 5.507 7.090 0.984 0.6149 0.7666 0.4825 32924TIP3 OH255345 9.415 0.113 11.170 -0.0778 -0.0370 0.1580 32924TIP3 H155346 9.439 0.067 11.250 0.3275 -0.4992 -0.2236 32924TIP3 H255347 9.459 0.197 11.176 -1.2240 0.5230 1.0922 32925TIP3 OH255348 7.567 7.889 1.693 -0.2348 -0.0191 0.4557 32925TIP3 H155349 7.621 7.900 1.615 -0.4680 0.3775 0.3514 32925TIP3 H255350 7.555 7.977 1.728 0.0436 -0.2103 1.0640 32926TIP3 OH255351 5.700 10.247 2.984 0.0748 0.1787 -0.0214 32926TIP3 H155352 5.741 10.328 3.014 -0.9764 1.2961 -1.4262 32926TIP3 H255353 5.724 10.181 3.050 3.2607 0.9478 -0.2764 32927TIP3 OH255354 9.828 11.470 9.124 -0.3261 -0.5264 0.5598 32927TIP3 H155355 9.904 11.439 9.172 0.1503 0.2799 0.3426 32927TIP3 H255356 9.754 11.422 9.162 0.0469 0.0439 2.0343 32928TIP3 OH255357 9.387 11.117 12.032 -0.0819 0.4839 -0.0636 32928TIP3 H155358 9.440 11.144 11.958 -0.9501 -1.7148 -1.5819 32928TIP3 H255359 9.319 11.061 11.995 -1.8996 1.0453 2.1265 32929TIP3 OH255360 10.093 8.795 11.929 -0.8003 -0.1762 0.2616 32929TIP3 H155361 10.089 8.714 11.980 -1.7954 -0.2335 0.1145 32929TIP3 H255362 10.026 8.783 11.861 -0.6967 0.6177 0.0166 32930TIP3 OH255363 4.706 7.078 11.527 0.2559 -0.4477 -0.4559 32930TIP3 H155364 4.685 7.158 11.479 0.5208 0.6202 1.1551 32930TIP3 H255365 4.799 7.062 11.507 0.8767 1.0162 1.0811 32931TIP3 OH255366 9.285 3.748 9.602 0.0597 0.3842 -0.0806 32931TIP3 H155367 9.352 3.715 9.662 0.4562 1.5205 0.1243 32931TIP3 H255368 9.227 3.800 9.657 -1.0543 -0.6151 -0.2455 32932TIP3 OH255369 10.488 11.414 0.039 0.1487 -0.4945 0.1421 32932TIP3 H155370 10.455 11.383 0.124 -0.3461 -1.1998 -0.2963 32932TIP3 H255371 10.521 11.335 -0.003 -0.3545 -0.2894 -0.6505 32933TIP3 OH255372 0.085 5.570 11.024 -0.2491 0.1426 -0.3730 32933TIP3 H155373 0.078 5.569 11.119 -1.4668 1.6786 -0.4100 32933TIP3 H255374 0.160 5.627 11.006 1.4673 -1.9747 -0.3439 32934TIP3 OH255375 3.684 2.789 12.262 0.2645 -0.3755 -0.0822 32934TIP3 H155376 3.728 2.730 12.201 0.0805 0.1212 -0.7037 32934TIP3 H255377 3.639 2.731 12.324 1.9234 -0.9071 0.6868 32935TIP3 OH255378 11.643 3.069 3.513 -0.4430 0.2732 0.0587 32935TIP3 H155379 11.584 3.001 3.544 0.2583 -1.4848 -2.1804 32935TIP3 H255380 11.595 3.112 3.442 0.2116 0.1604 -0.4611 32936TIP3 OH255381 3.510 0.262 9.296 -0.2897 0.1890 -0.0723 32936TIP3 H155382 3.504 0.173 9.260 -1.3407 0.5855 -0.9355 32936TIP3 H255383 3.427 0.274 9.342 -0.2455 0.8019 -0.1517 32937TIP3 OH255384 11.510 5.311 0.356 -0.2553 -0.5868 -0.1412 32937TIP3 H155385 11.498 5.289 0.263 0.0237 1.9593 -0.8441 32937TIP3 H255386 11.457 5.389 0.369 -0.1889 -0.8344 1.8509 32938TIP3 OH255387 8.435 5.338 11.443 -0.2365 0.1300 0.1589 32938TIP3 H155388 8.421 5.419 11.493 -1.7393 1.3014 -1.9932 32938TIP3 H255389 8.365 5.280 11.471 -1.1438 0.8231 -0.5998 32939TIP3 OH255390 8.981 9.437 2.890 0.1739 -0.0822 -0.3443 32939TIP3 H155391 9.000 9.414 2.980 1.9265 -1.8773 -1.0876 32939TIP3 H255392 8.892 9.472 2.891 -0.1283 -0.8233 1.9278 32940TIP3 OH255393 2.878 5.680 10.757 -0.5452 0.1604 0.2196 32940TIP3 H155394 2.969 5.656 10.774 0.1151 1.4070 -1.3200 32940TIP3 H255395 2.879 5.775 10.749 -2.4847 0.5249 2.7606 32941TIP3 OH255396 0.815 2.495 9.882 0.0534 0.6158 -0.0677 32941TIP3 H155397 0.876 2.469 9.813 0.1245 1.2909 -0.2694 32941TIP3 H255398 0.790 2.413 9.924 -0.2425 0.1661 -1.0991 32942TIP3 OH255399 6.276 0.721 9.273 0.0078 0.4513 0.3288 32942TIP3 H155400 6.372 0.717 9.270 -0.0610 -0.9851 -1.5879 32942TIP3 H255401 6.247 0.634 9.246 -1.8799 0.6190 1.5754 32943TIP3 OH255402 5.558 9.319 9.375 -0.2719 -0.7280 0.6747 32943TIP3 H155403 5.515 9.291 9.294 0.9954 1.5852 -0.8873 32943TIP3 H255404 5.624 9.251 9.391 0.6034 -0.3807 -1.2140 32944TIP3 OH255405 4.750 0.581 1.041 -0.5725 0.2875 0.4331 32944TIP3 H155406 4.740 0.534 0.958 -0.9313 -2.2015 1.7681 32944TIP3 H255407 4.711 0.667 1.025 -1.0711 -0.2875 -1.8158 32945TIP3 OH255408 7.502 7.808 8.643 -0.3706 0.1191 -0.4619 32945TIP3 H155409 7.496 7.868 8.568 1.2106 0.8685 -0.0401 32945TIP3 H255410 7.589 7.770 8.637 -0.2864 0.0384 0.8768 32946TIP3 OH255411 3.174 7.632 0.954 -0.1602 -0.0832 0.2620 32946TIP3 H155412 3.152 7.625 1.047 0.3718 1.2491 0.5091 32946TIP3 H255413 3.154 7.722 0.931 1.2201 0.0565 -0.5035 32947TIP3 OH255414 9.385 1.311 10.648 -0.5953 -0.1423 -0.2550 32947TIP3 H155415 9.342 1.292 10.564 -0.4757 -1.5337 -0.0239 32947TIP3 H255416 9.468 1.353 10.623 -0.6056 -0.4532 -0.8345 32948TIP3 OH255417 0.234 4.994 3.993 -0.0068 -0.2009 0.5678 32948TIP3 H155418 0.319 4.949 3.995 0.3201 0.4029 0.6869 32948TIP3 H255419 0.238 5.050 3.916 -0.8137 -1.1169 -0.1609 32949TIP3 OH255420 0.443 4.900 3.506 0.2695 0.1799 -0.0992 32949TIP3 H155421 0.397 4.885 3.589 -1.1952 1.0747 -0.7173 32949TIP3 H255422 0.466 4.992 3.508 0.8672 0.0420 -0.3892 32950TIP3 OH255423 9.886 4.408 11.460 -0.3263 0.8664 -0.3640 32950TIP3 H155424 9.857 4.352 11.531 -0.9183 0.1246 -1.1683 32950TIP3 H255425 9.807 4.453 11.430 0.3523 3.3731 1.2598 32951TIP3 OH255426 9.970 8.328 2.630 -0.0307 0.1251 -0.3920 32951TIP3 H155427 9.939 8.320 2.720 -0.5429 1.8986 -0.3799 32951TIP3 H255428 9.902 8.378 2.585 0.5870 -0.0508 -1.5766 32952TIP3 OH255429 5.806 0.215 2.289 -0.1435 -0.1038 0.2308 32952TIP3 H155430 5.833 0.178 2.373 2.4942 -1.1614 -0.9658 32952TIP3 H255431 5.751 0.147 2.249 0.7204 -0.7149 0.0558 32953TIP3 OH255432 0.062 10.821 12.147 -0.7726 -0.4692 -0.1242 32953TIP3 H155433 0.118 10.746 12.127 0.4429 0.5248 -0.5086 32953TIP3 H255434 -0.027 10.787 12.137 -0.3151 -2.3644 1.5101 32954TIP3 OH255435 5.817 2.160 10.135 -0.4090 0.1763 -0.2205 32954TIP3 H155436 5.871 2.113 10.071 1.5531 0.2851 1.2994 32954TIP3 H255437 5.731 2.116 10.130 0.0694 -0.6492 -1.9741 32955TIP3 OH255438 11.382 9.200 2.164 -0.5726 0.1912 0.2296 32955TIP3 H155439 11.441 9.208 2.239 -1.1534 2.0800 0.5373 32955TIP3 H255440 11.377 9.106 2.147 0.9769 -0.1370 1.4202 32956TIP3 OH255441 8.849 6.296 2.369 0.6105 -0.4213 -0.5080 32956TIP3 H155442 8.846 6.328 2.279 -1.2150 -1.5412 -0.9066 32956TIP3 H255443 8.782 6.347 2.415 1.8013 0.4142 0.3349 32957TIP3 OH255444 0.098 7.438 8.945 0.5115 -0.1149 -0.1525 32957TIP3 H155445 0.013 7.412 8.910 -0.7667 1.0553 1.8774 32957TIP3 H255446 0.148 7.357 8.951 -1.3390 -1.2631 0.7985 32958TIP3 OH255447 7.015 3.062 2.837 -0.2460 -0.0273 -0.0235 32958TIP3 H155448 6.942 3.089 2.893 -0.4435 1.5831 -0.9656 32958TIP3 H255449 7.004 3.115 2.758 1.1937 -0.7398 -0.7321 32959TIP3 OH255450 10.486 8.824 2.516 0.0668 0.0824 -0.1814 32959TIP3 H155451 10.527 8.764 2.453 0.9065 -0.2370 0.6477 32959TIP3 H255452 10.557 8.847 2.577 -0.9514 -0.3649 1.2138 32960TIP3 OH255453 7.623 10.090 0.726 0.5162 -0.2867 -0.5676 32960TIP3 H155454 7.624 10.071 0.632 -1.7154 -0.5450 -0.5942 32960TIP3 H255455 7.700 10.045 0.760 3.2927 2.4273 -2.6560 32961TIP3 OH255456 9.198 8.909 3.917 0.7344 -0.2039 0.1998 32961TIP3 H155457 9.146 8.987 3.938 -0.8606 -1.2678 0.3995 32961TIP3 H255458 9.288 8.941 3.909 0.0333 1.7605 -0.4014 32962TIP3 OH255459 4.289 0.444 1.029 -0.0845 0.2104 -0.0176 32962TIP3 H155460 4.366 0.387 1.029 -0.0016 0.3145 0.4661 32962TIP3 H255461 4.321 0.528 0.996 0.2714 0.5764 1.1935 32963TIP3 OH255462 3.292 6.206 10.240 -0.2369 -0.3304 0.0092 32963TIP3 H155463 3.334 6.199 10.154 -0.3933 -0.7087 -0.0355 32963TIP3 H255464 3.293 6.118 10.275 -1.7967 -0.5369 -0.3715 32964TIP3 OH255465 4.138 5.250 11.181 -0.0078 0.1449 -0.1442 32964TIP3 H155466 4.204 5.215 11.240 0.8410 -0.0685 -1.2010 32964TIP3 H255467 4.074 5.291 11.239 1.7844 1.6631 0.8415 32965TIP3 OH255468 8.493 1.087 4.147 -0.1923 -0.6455 0.3798 32965TIP3 H155469 8.466 1.078 4.238 -0.3149 0.0564 0.4197 32965TIP3 H255470 8.445 1.164 4.115 0.6151 -0.2670 0.0212 32966TIP3 OH255471 1.455 5.689 2.505 0.1030 0.4148 0.3172 32966TIP3 H155472 1.466 5.726 2.593 -1.4755 0.0644 0.6876 32966TIP3 H255473 1.363 5.703 2.485 -0.2087 -2.0068 -0.1415 32967TIP3 OH255474 3.305 6.052 9.989 0.0001 0.0404 0.0309 32967TIP3 H155475 3.297 6.127 9.930 -2.0383 0.0043 0.2039 32967TIP3 H255476 3.385 6.008 9.960 -0.1052 0.8951 -1.6995 32968TIP3 OH255477 4.863 3.160 0.336 0.5671 -0.2590 -0.5063 32968TIP3 H155478 4.866 3.253 0.359 -1.2115 -0.2924 -0.0498 32968TIP3 H255479 4.952 3.140 0.306 1.3658 1.2203 0.7556 32969TIP3 OH255480 5.011 0.180 0.168 0.1065 0.1957 -0.4508 32969TIP3 H155481 5.093 0.184 0.216 -1.0056 0.9507 1.5059 32969TIP3 H255482 4.981 0.271 0.163 -0.5713 -0.0532 -1.1812 32970TIP3 OH255483 1.156 11.211 12.194 -0.3853 1.1185 -0.1178 32970TIP3 H155484 1.167 11.234 12.287 0.5512 0.7290 -0.1227 32970TIP3 H255485 1.245 11.210 12.159 -0.4847 -0.9833 -0.4669 32971TIP3 OH255486 10.616 10.946 3.952 0.1914 0.4890 -0.1646 32971TIP3 H155487 10.683 10.973 3.890 1.9336 -1.3742 0.7807 32971TIP3 H255488 10.629 11.004 4.028 -0.5896 1.4111 -0.7162 32972TIP3 OH255489 7.954 1.797 4.231 0.3758 0.0077 0.2701 32972TIP3 H155490 8.000 1.853 4.293 1.1746 -0.1180 -0.1915 32972TIP3 H255491 7.905 1.736 4.286 -0.5129 1.1398 0.7760 32973TIP3 OH255492 0.838 2.363 11.836 -0.4961 0.2146 -0.0927 32973TIP3 H155493 0.772 2.427 11.860 0.1255 0.7450 0.2217 32973TIP3 H255494 0.911 2.414 11.801 -0.8695 -0.4549 -1.9583 32974TIP3 OH255495 2.030 2.397 1.332 -0.2628 -0.1016 -0.3706 32974TIP3 H155496 2.003 2.369 1.419 -1.5489 -0.0073 -0.7146 32974TIP3 H255497 2.100 2.337 1.308 0.8262 0.5079 1.1256 32975TIP3 OH255498 8.874 6.956 12.556 0.4746 -0.1419 -0.2159 32975TIP3 H155499 8.794 6.976 12.508 0.0227 -0.4106 0.4167 32975TIP3 H255500 8.908 6.876 12.515 -0.3840 -0.8729 0.4832 32976TIP3 OH255501 11.353 10.493 9.524 0.0364 0.5962 -0.2872 32976TIP3 H155502 11.368 10.404 9.493 0.0427 1.0085 -1.5192 32976TIP3 H255503 11.258 10.497 9.539 0.0141 0.4175 -0.3750 32977TIP3 OH255504 8.294 0.772 3.111 -0.4705 0.2812 0.9014 32977TIP3 H155505 8.385 0.788 3.087 -1.0408 -0.4933 -2.1097 32977TIP3 H255506 8.268 0.850 3.160 2.1193 -0.0709 3.1108 32978TIP3 OH255507 0.073 10.383 1.656 -0.1917 0.3129 -0.0254 32978TIP3 H155508 0.100 10.464 1.700 -0.6449 0.0577 0.7455 32978TIP3 H255509 0.027 10.333 1.724 -1.1347 0.0209 -0.8583 32979TIP3 OH255510 9.518 4.262 10.217 -0.6761 -0.1085 -0.2545 32979TIP3 H155511 9.506 4.277 10.124 2.5499 -1.1530 -0.9520 32979TIP3 H255512 9.591 4.318 10.242 -0.6718 -0.7571 1.3655 32980TIP3 OH255513 7.032 6.775 12.209 0.3634 0.1146 -0.2014 32980TIP3 H155514 6.970 6.703 12.200 1.2113 -0.7640 0.7343 32980TIP3 H255515 7.096 6.745 12.273 1.5382 1.1532 -0.8138 32981TIP3 OH255516 11.228 8.910 9.274 0.5224 -0.5101 0.3847 32981TIP3 H155517 11.222 8.820 9.241 0.7041 0.6832 -3.2378 32981TIP3 H255518 11.306 8.908 9.331 1.0721 -2.4496 -0.3398 32982TIP3 OH255519 2.579 0.062 1.270 -0.3072 -0.5818 -0.4826 32982TIP3 H155520 2.503 0.065 1.328 -0.9484 1.1360 -1.3402 32982TIP3 H255521 2.644 0.119 1.312 0.2558 -1.4575 -0.1296 32983TIP3 OH255522 4.860 7.173 11.942 0.2461 0.1431 -0.1381 32983TIP3 H155523 4.886 7.183 11.851 0.4170 -0.4501 -0.1641 32983TIP3 H255524 4.906 7.243 11.988 -0.0266 0.5862 -0.5424 32984TIP3 OH255525 4.007 6.834 10.894 -0.1838 0.0664 -0.1750 32984TIP3 H155526 3.920 6.870 10.878 0.2268 0.9480 -0.5195 32984TIP3 H255527 4.035 6.877 10.976 -0.4856 -1.0096 0.5068 32985TIP3 OH255528 9.061 8.975 10.086 -0.0412 0.1117 -0.3755 32985TIP3 H155529 9.122 9.038 10.047 1.4713 -0.7270 0.5286 32985TIP3 H255530 8.977 9.020 10.085 0.4706 1.1392 -2.0992 32986TIP3 OH255531 5.712 7.852 3.414 0.4769 0.0681 -0.1840 32986TIP3 H155532 5.776 7.801 3.465 -0.1879 -1.7693 -1.0820 32986TIP3 H255533 5.764 7.889 3.342 0.6389 -1.2150 -0.7731 32987TIP3 OH255534 1.671 6.139 12.145 -0.3845 -0.2009 0.9802 32987TIP3 H155535 1.647 6.124 12.054 -1.4097 -2.0333 1.5176 32987TIP3 H255536 1.681 6.234 12.151 -0.9281 0.0158 -0.8673 32988TIP3 OH255537 0.287 7.992 10.835 0.3957 0.3295 0.3940 32988TIP3 H155538 0.285 8.042 10.916 2.5207 -0.0373 0.7270 32988TIP3 H255539 0.325 8.051 10.770 0.8064 -0.1008 0.2326 32989TIP3 OH255540 0.181 11.670 4.147 0.0708 0.4641 0.4893 32989TIP3 H155541 0.257 11.728 4.146 -0.5152 1.2760 1.2552 32989TIP3 H255542 0.142 11.682 4.234 0.0797 -1.2962 0.7882 32990TIP3 OH255543 10.338 8.333 8.102 0.2285 0.1288 -0.0800 32990TIP3 H155544 10.297 8.417 8.080 1.2528 0.3248 -1.3514 32990TIP3 H255545 10.286 8.268 8.056 0.8146 0.2992 -1.0040 32991TIP3 OH255546 6.549 3.114 2.165 -0.0044 0.4622 0.2196 32991TIP3 H155547 6.553 3.044 2.100 1.2528 1.6776 -1.1138 32991TIP3 H255548 6.595 3.079 2.241 -0.5198 -0.6015 0.0565 32992TIP3 OH255549 3.529 6.653 0.123 -0.1307 0.0665 -0.1228 32992TIP3 H155550 3.584 6.677 0.049 0.3167 -0.1679 0.1275 32992TIP3 H255551 3.494 6.736 0.155 0.9484 0.3455 0.3885 32993TIP3 OH255552 2.338 11.346 12.940 -0.3866 -0.3493 -0.8826 32993TIP3 H155553 2.432 11.355 12.958 -0.7051 0.8360 0.3624 32993TIP3 H255554 2.329 11.257 12.907 1.1077 -0.6643 -0.5489 32994TIP3 OH255555 6.213 5.104 11.123 0.1085 0.6669 0.1783 32994TIP3 H155556 6.271 5.068 11.189 1.4552 0.8377 -0.8576 32994TIP3 H255557 6.181 5.028 11.074 -0.2264 0.6002 0.5016 32995TIP3 OH255558 5.122 4.127 4.016 0.6144 -0.0965 0.4618 32995TIP3 H155559 5.069 4.085 3.948 2.0194 -1.1143 -0.0500 32995TIP3 H255560 5.104 4.221 4.006 -2.3187 -0.4571 1.3853 32996TIP3 OH255561 10.507 4.573 0.856 -0.5383 -0.3854 0.2196 32996TIP3 H155562 10.602 4.565 0.871 -0.4052 -0.1097 -0.4448 32996TIP3 H255563 10.471 4.491 0.890 -0.2020 -0.0172 1.5596 32997TIP3 OH255564 5.650 5.248 0.745 -0.2776 0.4634 -0.4907 32997TIP3 H155565 5.715 5.177 0.745 1.3558 1.8910 -0.6749 32997TIP3 H255566 5.701 5.327 0.728 -2.0456 1.7057 -0.2900 32998TIP3 OH255567 5.021 11.490 12.304 -0.0407 -0.6183 0.5889 32998TIP3 H155568 4.996 11.524 12.218 -1.4143 -0.0668 1.1710 32998TIP3 H255569 5.063 11.564 12.348 -0.1485 -0.6242 0.7035 32999TIP3 OH255570 11.780 2.553 2.385 0.2975 -0.1573 -0.6243 32999TIP3 H155571 11.713 2.562 2.453 1.1421 -0.3003 0.2443 32999TIP3 H255572 11.859 2.527 2.432 0.3725 -2.5750 -1.8905 33000TIP3 OH255573 6.478 10.321 3.876 0.0099 0.0052 0.0550 33000TIP3 H155574 6.529 10.300 3.954 0.0163 0.4509 0.1780 33000TIP3 H255575 6.425 10.397 3.902 0.5360 0.6043 -0.5900 33001TIP3 OH255576 9.599 7.828 12.517 0.2343 0.3830 -0.0361 33001TIP3 H155577 9.650 7.865 12.589 -1.0880 0.7894 0.7318 33001TIP3 H255578 9.642 7.746 12.496 2.6487 1.8200 -1.0816 33002TIP3 OH255579 7.849 2.641 8.782 0.1461 -0.0029 0.0590 33002TIP3 H155580 7.931 2.639 8.732 0.6801 -0.8910 0.9288 33002TIP3 H255581 7.853 2.563 8.837 -1.1334 0.1359 0.3740 33003TIP3 OH255582 10.336 10.073 8.540 0.1824 -0.1612 -0.0710 33003TIP3 H155583 10.398 10.005 8.569 -0.9628 -1.2367 -0.0403 33003TIP3 H255584 10.290 10.033 8.467 0.8974 1.3926 -1.4207 33004TIP3 OH255585 2.303 11.500 4.905 0.0226 0.1326 0.2150 33004TIP3 H155586 2.362 11.424 4.894 0.0659 0.0011 1.2358 33004TIP3 H255587 2.361 11.570 4.935 -0.0115 0.5925 -0.7782 33005TIP3 OH255588 3.172 6.912 0.952 -0.2253 0.4139 0.1414 33005TIP3 H155589 3.237 6.903 0.882 -0.1079 1.2962 0.1344 33005TIP3 H255590 3.097 6.860 0.922 -0.1748 0.7842 -0.6449 33006TIP3 OH255591 1.176 10.993 2.010 -0.5512 -0.2192 -0.3458 33006TIP3 H155592 1.198 11.086 2.001 -1.7223 -0.0009 -1.0934 33006TIP3 H255593 1.167 10.961 1.921 -1.2234 -0.7875 -0.0860 33007TIP3 OH255594 9.138 10.357 2.441 -0.0604 0.6346 -0.2705 33007TIP3 H155595 9.102 10.358 2.352 -0.9315 0.0548 0.0640 33007TIP3 H255596 9.232 10.375 2.429 -0.0126 -0.1957 -1.3838 33008TIP3 OH255597 7.934 6.592 1.740 0.6269 0.2623 -0.2730 33008TIP3 H155598 7.916 6.573 1.648 0.6913 -0.4210 -0.1466 33008TIP3 H255599 7.998 6.663 1.737 -0.5180 1.3251 -0.7408 33009TIP3 OH255600 5.382 11.369 10.375 -0.8220 0.0595 0.5333 33009TIP3 H155601 5.302 11.325 10.346 -0.8342 0.1821 0.3768 33009TIP3 H255602 5.424 11.307 10.434 -1.4058 0.2911 1.2003 33010TIP3 OH255603 4.348 11.289 12.660 0.2043 -0.5744 -0.2923 33010TIP3 H155604 4.392 11.347 12.722 0.9058 0.4462 -1.6787 33010TIP3 H255605 4.296 11.230 12.715 0.7343 0.3191 1.2412 33011TIP3 OH255606 6.537 10.731 3.908 -0.2656 -0.3954 0.0359 33011TIP3 H155607 6.499 10.713 3.994 -0.3638 -0.9901 -0.1251 33011TIP3 H255608 6.627 10.699 3.915 -0.0529 0.2301 0.1496 33012TIP3 OH255609 9.291 0.649 3.618 0.2623 0.1441 0.1621 33012TIP3 H155610 9.363 0.662 3.680 0.8436 0.7528 -0.6345 33012TIP3 H255611 9.220 0.615 3.672 1.7043 -2.2722 0.6610 33013TIP3 OH255612 0.527 7.863 0.559 0.0344 -0.4264 -0.3057 33013TIP3 H155613 0.503 7.852 0.467 -0.5382 2.3744 -0.5908 33013TIP3 H255614 0.611 7.908 0.556 -0.3688 0.4056 0.5104 33014TIP3 OH255615 4.681 5.047 10.612 0.0423 0.8501 -0.2072 33014TIP3 H155616 4.694 4.953 10.603 -1.1469 0.6118 0.3079 33014TIP3 H255617 4.745 5.073 10.678 0.7507 0.5115 -0.7458 33015TIP3 OH255618 5.558 8.999 12.216 0.1490 0.5213 0.4862 33015TIP3 H155619 5.543 9.001 12.122 2.1474 2.1659 0.1170 33015TIP3 H255620 5.616 8.924 12.229 0.7963 0.9602 0.2053 33016TIP3 OH255621 1.024 9.527 9.304 0.1187 -0.1443 -0.4334 33016TIP3 H155622 0.977 9.578 9.370 0.0083 0.4686 -0.9752 33016TIP3 H255623 1.006 9.436 9.327 1.4486 -0.0180 1.3825 33017TIP3 OH255624 6.451 7.487 8.513 0.3789 -0.2710 0.6142 33017TIP3 H155625 6.429 7.433 8.436 0.3404 1.1894 -0.4322 33017TIP3 H255626 6.406 7.443 8.586 -1.2438 -0.5878 -0.5179 33018TIP3 OH255627 9.663 8.897 10.502 0.2564 -0.0255 -0.3829 33018TIP3 H155628 9.587 8.925 10.452 0.0649 1.2452 0.5853 33018TIP3 H255629 9.633 8.821 10.552 0.1611 -0.6638 -1.3831 33019TIP3 OH255630 2.241 11.693 9.731 0.1144 -0.1782 0.2602 33019TIP3 H155631 2.196 11.777 9.734 -2.5576 -1.5334 0.9890 33019TIP3 H255632 2.221 11.652 9.815 1.7367 -1.3926 0.1021 33020TIP3 OH255633 0.581 0.813 4.797 -0.1038 -0.1960 0.2206 33020TIP3 H155634 0.655 0.753 4.792 0.2579 0.0136 2.1834 33020TIP3 H255635 0.598 0.879 4.729 0.5538 -1.1373 -0.5495 33021TIP3 OH255636 8.033 3.662 3.200 0.6962 -0.4881 0.5570 33021TIP3 H155637 7.956 3.659 3.257 0.8176 -0.5840 0.7169 33021TIP3 H255638 8.064 3.752 3.207 0.5691 -0.4359 0.4530 33022TIP3 OH255639 7.028 3.931 10.801 0.3173 -0.3320 0.8371 33022TIP3 H155640 7.049 3.863 10.864 1.0677 0.2694 1.2638 33022TIP3 H255641 7.040 4.013 10.849 -0.5958 0.1131 0.3482 33023TIP3 OH255642 4.419 5.604 3.694 -0.2261 -0.2286 -0.3226 33023TIP3 H155643 4.374 5.622 3.611 1.4165 3.1959 -0.6877 33023TIP3 H255644 4.512 5.618 3.673 0.4659 -1.4724 1.6562 33024TIP3 OH255645 3.090 4.653 3.443 -0.6209 0.1826 0.2622 33024TIP3 H155646 3.040 4.616 3.370 -0.0001 0.1124 -0.1433 33024TIP3 H255647 3.029 4.709 3.490 -0.2014 3.1265 -2.3768 33025TIP3 OH255648 6.853 11.270 4.464 -0.0651 0.1809 -0.2393 33025TIP3 H155649 6.803 11.265 4.546 -2.0152 -1.8312 -1.4224 33025TIP3 H255650 6.799 11.223 4.401 2.0119 0.4934 -2.3807 33026TIP3 OH255651 3.324 2.440 1.596 0.7984 0.1158 -0.4360 33026TIP3 H155652 3.288 2.475 1.514 0.0006 2.1363 0.7143 33026TIP3 H255653 3.255 2.383 1.630 0.7918 -0.0585 -0.7316 33027TIP3 OH255654 6.476 8.670 8.594 0.4804 -0.3509 0.4050 33027TIP3 H155655 6.459 8.585 8.634 0.9739 -0.6879 -0.0891 33027TIP3 H255656 6.558 8.699 8.635 1.5372 -1.1595 -1.0663 33028TIP3 OH255657 4.379 3.365 1.265 -0.1140 -0.3238 0.5140 33028TIP3 H155658 4.451 3.415 1.305 1.1324 -1.3957 -0.2835 33028TIP3 H255659 4.313 3.430 1.244 0.8544 0.7853 0.7821 33029TIP3 OH255660 10.511 5.524 4.102 -0.3608 -0.0240 0.0539 33029TIP3 H155661 10.469 5.440 4.086 -0.1208 0.2418 -2.3639 33029TIP3 H255662 10.590 5.503 4.152 -1.2297 -0.9816 1.0760 33030TIP3 OH255663 6.893 8.591 8.541 -0.6018 0.2497 -0.4238 33030TIP3 H155664 6.871 8.603 8.448 0.9750 3.5459 -0.5132 33030TIP3 H255665 6.868 8.674 8.582 1.0607 -0.1757 1.5993 33031TIP3 OH255666 1.384 8.630 12.802 0.2160 -0.1508 -0.4081 33031TIP3 H155667 1.474 8.661 12.810 0.4633 -0.8285 -0.5847 33031TIP3 H255668 1.350 8.675 12.725 0.8463 -0.9554 -1.1707 33032TIP3 OH255669 6.058 11.486 9.469 -0.0581 0.4476 0.0473 33032TIP3 H155670 5.988 11.491 9.405 0.4361 2.0971 -0.4009 33032TIP3 H255671 6.103 11.403 9.449 -1.8283 -0.6313 0.3463 33033TIP3 OH255672 10.500 3.471 11.400 0.1982 -0.1057 -0.0640 33033TIP3 H155673 10.564 3.401 11.407 0.4712 0.2258 1.0223 33033TIP3 H255674 10.540 3.534 11.340 -0.4374 -1.2483 -1.7674 33034TIP3 OH255675 2.005 6.092 1.406 0.1172 0.0213 -0.2517 33034TIP3 H155676 2.089 6.081 1.362 -0.1737 1.6709 -1.3018 33034TIP3 H255677 1.994 6.012 1.457 1.8530 -0.6550 -0.8697 33035TIP3 OH255678 10.356 6.956 0.631 0.5058 -0.0932 0.1341 33035TIP3 H155679 10.413 6.897 0.681 2.0753 1.3912 0.1548 33035TIP3 H255680 10.344 7.032 0.687 -1.5957 -0.3772 0.1507 33036TIP3 OH255681 5.351 4.521 4.699 0.6958 0.2264 -0.5445 33036TIP3 H155682 5.367 4.429 4.721 0.1189 0.4977 1.1928 33036TIP3 H255683 5.363 4.568 4.782 2.8999 2.0273 -1.7771 33037TIP3 OH255684 5.196 2.258 0.302 1.0055 0.0752 0.0192 33037TIP3 H155685 5.224 2.316 0.231 0.3657 -0.1140 -0.3945 33037TIP3 H255686 5.240 2.175 0.285 2.5019 0.6157 1.0148 33038TIP3 OH255687 3.919 5.933 2.729 0.5210 -0.1011 -0.4194 33038TIP3 H155688 3.878 5.859 2.683 1.3441 -0.8647 0.0347 33038TIP3 H255689 4.011 5.908 2.737 0.6008 0.4915 0.7020 33039TIP3 OH255690 7.905 8.975 10.250 0.1609 -0.8795 0.1218 33039TIP3 H155691 7.872 9.027 10.177 0.2353 2.6365 2.3423 33039TIP3 H255692 7.935 8.893 10.210 0.9527 1.1131 -3.8796 33040TIP3 OH255693 8.885 11.530 2.224 -0.6301 -0.4796 -1.0829 33040TIP3 H155694 8.940 11.464 2.267 -0.7298 1.3003 2.0579 33040TIP3 H255695 8.934 11.611 2.231 -1.3936 0.1965 -3.0299 33041TIP3 OH255696 2.891 7.182 9.636 0.3085 0.0519 -0.5080 33041TIP3 H155697 2.940 7.246 9.584 -0.7417 0.6101 -0.8551 33041TIP3 H255698 2.905 7.209 9.727 0.1592 0.5750 -0.6368 33042TIP3 OH255699 8.789 7.514 11.151 0.3423 0.3379 0.7503 33042TIP3 H155700 8.702 7.551 11.137 0.5930 0.7228 0.1978 33042TIP3 H255701 8.820 7.556 11.231 -0.0964 -0.0343 1.1298 33043TIP3 OH255702 1.174 8.927 12.381 0.4371 -0.3331 -0.0888 33043TIP3 H155703 1.125 8.992 12.431 1.1925 -0.0149 0.2356 33043TIP3 H255704 1.237 8.978 12.330 0.0035 -0.6924 -1.0010 33044TIP3 OH255705 3.954 0.933 8.812 0.2822 -0.8468 -0.2916 33044TIP3 H155706 3.861 0.931 8.790 0.3030 -1.6631 -0.3343 33044TIP3 H255707 3.966 1.015 8.860 -0.5259 -0.8977 0.0041 33045TIP3 OH255708 1.436 0.977 9.152 0.4994 -0.4728 0.1722 33045TIP3 H155709 1.507 1.032 9.185 1.9653 1.3880 -5.1459 33045TIP3 H255710 1.476 0.892 9.136 0.5493 -0.5054 0.4670 33046TIP3 OH255711 7.083 11.578 11.511 -0.8585 0.3796 0.0621 33046TIP3 H155712 6.995 11.559 11.479 -0.4946 0.3018 -0.9234 33046TIP3 H255713 7.129 11.495 11.507 -0.5025 0.5865 -0.2116 33047TIP3 OH255714 2.604 11.902 2.753 -0.1036 -0.0591 0.2200 33047TIP3 H155715 2.542 11.851 2.806 0.7678 -0.2641 1.0702 33047TIP3 H255716 2.625 11.846 2.679 0.3372 -0.6805 0.8031 33048TIP3 OH255717 6.105 6.374 9.580 -0.3431 -0.7237 0.6050 33048TIP3 H155718 6.112 6.365 9.485 -0.8115 -0.1914 0.5172 33048TIP3 H255719 6.187 6.416 9.606 0.4907 -2.2645 0.6432 33049TIP3 OH255720 10.968 9.573 9.741 -0.2046 -0.0749 0.4377 33049TIP3 H155721 10.983 9.639 9.808 -2.0466 0.0033 0.8203 33049TIP3 H255722 10.897 9.519 9.775 -1.0192 -0.1819 -1.3386 33050TIP3 OH255723 4.078 5.839 3.676 0.3716 0.4193 0.4347 33050TIP3 H155724 4.100 5.932 3.676 -1.6773 1.0190 -1.7135 33050TIP3 H255725 3.996 5.834 3.626 0.1808 -2.4961 0.8607 33051TIP3 OH255726 7.222 2.664 9.841 -0.0451 -0.1749 -0.3143 33051TIP3 H155727 7.182 2.750 9.855 -0.1346 -0.5686 2.3160 33051TIP3 H255728 7.287 2.678 9.772 0.4553 2.1800 0.5635 33052TIP3 OH255729 10.860 7.068 2.300 0.4088 0.0303 -0.0303 33052TIP3 H155730 10.835 7.115 2.379 -0.8111 -1.8764 0.7758 33052TIP3 H255731 10.955 7.058 2.307 0.2049 -1.0223 1.7391 33053TIP3 OH255732 11.895 6.962 2.068 -0.2043 0.1119 0.1230 33053TIP3 H155733 11.811 6.934 2.103 0.5928 0.0163 2.0681 33053TIP3 H255734 11.886 7.056 2.054 -0.9174 -0.0547 -0.6011 33054TIP3 OH255735 8.341 7.843 12.074 -0.2667 0.2022 -0.0765 33054TIP3 H155736 8.265 7.787 12.088 -0.3169 0.2206 -0.2874 33054TIP3 H255737 8.310 7.913 12.016 0.2996 -0.6002 -1.3747 33055TIP3 OH255738 3.484 11.218 9.975 -0.0300 -0.4228 0.2460 33055TIP3 H155739 3.510 11.288 10.035 -0.1159 0.6640 -0.9451 33055TIP3 H255740 3.435 11.262 9.906 -2.0318 -1.9678 0.6024 33056TIP3 OH255741 2.901 7.211 11.194 -0.1128 0.2123 -0.1701 33056TIP3 H155742 2.833 7.165 11.145 -0.7854 0.5021 0.4695 33056TIP3 H255743 2.938 7.144 11.252 1.5799 -0.4677 -1.9156 33057TIP3 OH255744 3.895 11.515 10.529 -0.1540 -0.1187 0.2946 33057TIP3 H155745 3.866 11.576 10.597 -1.3524 -0.9772 0.5924 33057TIP3 H255746 3.924 11.437 10.576 1.4506 0.2282 -0.0761 33058TIP3 OH255747 0.869 8.049 2.124 1.1282 -0.0855 -0.4132 33058TIP3 H155748 0.853 7.962 2.088 -0.9130 0.1511 -0.2183 33058TIP3 H255749 0.928 8.035 2.198 -1.6261 -1.8611 1.6793 33059TIP3 OH255750 6.307 4.462 8.911 -0.0221 -0.4619 0.5830 33059TIP3 H155751 6.345 4.379 8.884 3.1192 1.3036 -0.8966 33059TIP3 H255752 6.250 4.487 8.839 1.4977 0.0917 -0.4661 33060TIP3 OH255753 11.752 10.013 7.644 -0.7337 -0.6337 -0.4110 33060TIP3 H155754 11.806 10.033 7.568 0.3926 -1.4669 0.1396 33060TIP3 H255755 11.777 10.080 7.709 -1.6786 0.0650 -0.7500 33061TIP3 OH255756 8.861 11.909 3.375 -0.0995 0.1054 0.1086 33061TIP3 H155757 8.827 11.836 3.426 -1.2294 -0.5261 -1.4568 33061TIP3 H255758 8.957 11.901 3.383 -0.2271 0.2411 2.3252 33062TIP3 OH255759 8.632 2.582 11.634 0.1960 -0.0523 -1.0584 33062TIP3 H155760 8.677 2.498 11.642 1.3774 0.6276 -0.4944 33062TIP3 H255761 8.578 2.588 11.713 2.6428 1.1710 0.6538 33063TIP3 OH255762 10.897 10.799 11.375 -0.0638 0.3020 -0.5598 33063TIP3 H155763 10.918 10.725 11.318 -0.7617 0.1353 -0.6055 33063TIP3 H255764 10.860 10.865 11.316 2.3145 1.4787 -0.8600 33064TIP3 OH255765 7.753 2.063 2.367 0.1831 0.2886 -0.4667 33064TIP3 H155766 7.746 2.157 2.384 1.5493 0.6697 -1.7517 33064TIP3 H255767 7.788 2.026 2.448 -1.4586 0.6780 0.4648 33065TIP3 OH255768 2.363 3.714 1.916 0.2272 -0.0682 0.0003 33065TIP3 H155769 2.374 3.787 1.856 -1.4176 -1.2405 -1.8492 33065TIP3 H255770 2.412 3.740 1.995 2.2197 1.6635 -1.6877 33066TIP3 OH255771 6.290 4.700 2.475 0.6940 0.8492 -0.1644 33066TIP3 H155772 6.213 4.730 2.522 0.1030 0.7620 -1.0581 33066TIP3 H255773 6.256 4.654 2.398 1.5994 -0.2610 0.0474 33067TIP3 OH255774 8.748 4.131 2.076 0.0998 0.3211 -0.4394 33067TIP3 H155775 8.762 4.218 2.039 0.1952 0.1073 -0.9160 33067TIP3 H255776 8.819 4.119 2.139 -0.4059 0.9300 0.2730 33068TIP3 OH255777 5.282 0.543 0.813 0.1706 -0.2691 -0.1249 33068TIP3 H155778 5.207 0.484 0.815 -0.4408 0.4989 0.0127 33068TIP3 H255779 5.352 0.494 0.856 0.1511 -1.5103 -1.4479 33069TIP3 OH255780 3.079 8.394 3.789 -0.3129 -0.9684 0.0736 33069TIP3 H155781 3.036 8.473 3.756 1.6340 0.6197 1.1459 33069TIP3 H255782 3.071 8.331 3.717 -0.0649 0.9060 -1.6995 33070TIP3 OH255783 0.421 3.488 9.811 0.7771 -0.8394 0.3396 33070TIP3 H155784 0.438 3.442 9.893 0.7095 0.8183 1.3400 33070TIP3 H255785 0.327 3.507 9.812 0.4815 -2.0650 -0.8511 33071TIP3 OH255786 9.472 7.121 11.841 0.1871 -0.7715 0.1318 33071TIP3 H155787 9.503 7.101 11.930 -0.6424 -1.1295 0.3489 33071TIP3 H255788 9.408 7.052 11.822 -0.2974 -0.1809 -0.3972 33072TIP3 OH255789 0.493 11.513 0.954 0.1053 0.6274 -0.5329 33072TIP3 H155790 0.419 11.532 1.012 -0.1079 -0.1742 -0.5332 33072TIP3 H255791 0.531 11.598 0.936 -1.6673 1.2491 -1.6762 33073TIP3 OH255792 10.616 0.820 3.736 -0.2878 0.4117 -0.1242 33073TIP3 H155793 10.594 0.848 3.825 1.3816 0.3833 0.3389 33073TIP3 H255794 10.615 0.724 3.740 -2.0176 0.3904 -0.6390 33074TIP3 OH255795 3.714 8.344 0.232 -0.1360 0.0689 -0.1612 33074TIP3 H155796 3.636 8.302 0.194 0.2095 0.5534 -1.4713 33074TIP3 H255797 3.681 8.428 0.264 -0.3651 -0.2022 0.3351 33075TIP3 OH255798 8.182 9.520 3.770 0.4137 -0.0487 0.0888 33075TIP3 H155799 8.137 9.488 3.693 -1.2260 0.5371 0.7632 33075TIP3 H255800 8.199 9.613 3.752 -0.7668 0.3169 0.7490 33076TIP3 OH255801 0.637 1.738 11.142 0.2420 0.2328 -0.0842 33076TIP3 H155802 0.672 1.739 11.053 0.1502 0.0409 -0.1221 33076TIP3 H255803 0.678 1.813 11.185 -1.3472 1.6384 -0.9121 33077TIP3 OH255804 5.575 8.292 0.983 -0.3212 -0.0679 -0.4684 33077TIP3 H155805 5.520 8.222 0.947 -0.5380 0.1923 -0.6560 33077TIP3 H255806 5.618 8.330 0.906 -1.6074 1.1991 -0.6093 33078TIP3 OH255807 0.068 5.407 0.929 0.2000 0.2051 0.3188 33078TIP3 H155808 0.029 5.407 1.016 -1.6494 0.4183 -0.4603 33078TIP3 H255809 0.158 5.436 0.942 -0.7758 2.8447 1.8426 33079TIP3 OH255810 10.287 7.835 10.534 0.0203 1.1887 0.5511 33079TIP3 H155811 10.233 7.887 10.474 -0.1985 -0.3014 -0.5968 33079TIP3 H255812 10.370 7.883 10.539 -0.4053 1.9984 0.0457 33080TIP3 OH255813 6.501 7.157 11.043 -0.2574 0.0898 0.3929 33080TIP3 H155814 6.511 7.227 10.979 2.2491 -0.1957 0.3817 33080TIP3 H255815 6.410 7.128 11.033 -0.4037 1.1427 -1.8719 33081TIP3 OH255816 1.495 11.535 1.720 -0.4715 0.1861 -0.0816 33081TIP3 H155817 1.570 11.533 1.660 -0.1714 1.2626 0.2440 33081TIP3 H255818 1.448 11.454 1.701 0.4654 -0.2387 -0.6830 33082TIP3 OH255819 3.869 4.634 1.415 -0.1296 -0.8404 0.0745 33082TIP3 H155820 3.927 4.705 1.443 -0.3941 -0.8078 0.5590 33082TIP3 H255821 3.790 4.647 1.468 -0.4360 -1.0987 -0.3190 33083TIP3 OH255822 10.749 10.503 12.720 -0.2682 -0.5002 0.3129 33083TIP3 H155823 10.661 10.485 12.751 -0.1887 -2.5244 -0.4929 33083TIP3 H255824 10.736 10.541 12.632 -0.3371 -0.9513 0.1271 33084TIP3 OH255825 10.148 3.940 11.690 -0.2138 0.1650 -0.3627 33084TIP3 H155826 10.193 3.978 11.615 1.1617 1.1659 0.9085 33084TIP3 H255827 10.210 3.876 11.725 -0.8817 -0.3566 -0.1132 33085TIP3 OH255828 11.565 7.342 12.332 0.4242 0.0586 -0.0416 33085TIP3 H155829 11.485 7.336 12.383 0.2546 0.9281 -0.2003 33085TIP3 H255830 11.624 7.278 12.372 0.6107 1.3268 1.7933 33086TIP3 OH255831 6.940 6.284 3.228 -1.1548 -0.4118 -0.5692 33086TIP3 H155832 6.900 6.368 3.204 -3.1683 -1.9651 -3.3569 33086TIP3 H255833 6.989 6.258 3.150 0.5088 -1.2691 0.7127 33087TIP3 OH255834 4.694 1.045 4.591 -0.3902 -0.1416 0.0462 33087TIP3 H155835 4.654 1.131 4.577 1.4527 0.8622 0.5815 33087TIP3 H255836 4.788 1.061 4.583 0.1817 -1.5871 2.8264 33088TIP3 OH255837 4.497 0.885 12.517 0.1030 -0.1309 0.2243 33088TIP3 H155838 4.528 0.880 12.607 -0.5221 -1.6976 0.3850 33088TIP3 H255839 4.498 0.794 12.486 -0.3886 0.2877 -1.0989 33089TIP3 OH255840 9.567 9.573 9.645 0.3354 -0.4766 0.0480 33089TIP3 H155841 9.503 9.579 9.574 0.8877 1.3229 -0.3592 33089TIP3 H255842 9.514 9.561 9.724 -0.3621 -1.1769 -0.5046 33090TIP3 OH255843 9.810 9.391 0.309 0.5871 -0.2791 0.6298 33090TIP3 H155844 9.906 9.384 0.308 0.6423 0.1739 -1.1617 33090TIP3 H255845 9.791 9.466 0.253 -0.8826 -1.7495 -0.9503 33091TIP3 OH255846 11.353 4.754 11.289 -0.8471 0.2482 0.2601 33091TIP3 H155847 11.377 4.767 11.198 0.1999 0.4271 0.5423 33091TIP3 H255848 11.316 4.838 11.317 -1.7063 0.0139 -0.1444 33092TIP3 OH255849 4.488 9.479 0.903 0.2457 -0.0615 -0.2235 33092TIP3 H155850 4.549 9.516 0.967 -1.4788 0.2608 1.3348 33092TIP3 H255851 4.470 9.551 0.843 -1.7457 1.2854 1.7803 33093TIP3 OH255852 9.027 5.416 2.281 -0.4475 -0.5533 -0.2061 33093TIP3 H155853 9.028 5.487 2.216 -0.7138 -1.1669 -0.8940 33093TIP3 H255854 9.024 5.461 2.365 1.3067 0.2882 -0.5526 33094TIP3 OH255855 2.372 10.519 3.127 -0.1821 0.1977 -0.1360 33094TIP3 H155856 2.459 10.548 3.098 -0.5539 0.9805 -0.5051 33094TIP3 H255857 2.314 10.542 3.054 -0.4884 -1.6803 -0.5354 33095TIP3 OH255858 3.444 10.918 1.028 0.5154 -0.1184 0.1670 33095TIP3 H155859 3.378 10.986 1.015 1.3414 0.3508 -1.8776 33095TIP3 H255860 3.472 10.894 0.940 2.2847 -1.0948 0.9412 33096TIP3 OH255861 8.348 4.141 3.654 -0.4126 -0.1241 -0.2254 33096TIP3 H155862 8.394 4.140 3.570 3.0651 -2.3232 1.4888 33096TIP3 H255863 8.378 4.063 3.699 -2.5905 0.6490 2.9045 33097TIP3 OH255864 2.880 9.302 0.801 -0.1248 0.5329 0.6318 33097TIP3 H155865 2.949 9.368 0.809 1.4711 -1.2340 2.7040 33097TIP3 H255866 2.911 9.242 0.734 1.0083 -0.8702 2.3189 33098TIP3 OH255867 2.943 0.109 4.322 0.3248 0.0115 0.0600 33098TIP3 H155868 2.896 0.191 4.310 -0.0248 -0.4331 -1.8879 33098TIP3 H255869 3.024 0.134 4.366 -0.3096 1.2088 0.6017 33099TIP3 OH255870 9.521 9.244 9.309 -0.1465 0.4671 -0.2627 33099TIP3 H155871 9.509 9.166 9.363 0.4591 0.5793 0.0499 33099TIP3 H255872 9.591 9.293 9.353 0.3248 0.5829 -1.1186 33100TIP3 OH255873 6.289 0.298 8.151 0.3836 0.2903 0.0516 33100TIP3 H155874 6.286 0.233 8.081 -1.2798 1.1683 -0.7782 33100TIP3 H255875 6.233 0.369 8.119 2.3800 2.2966 0.7545 33101TIP3 OH255876 10.067 3.601 3.541 0.3097 -0.5533 0.4960 33101TIP3 H155877 10.050 3.568 3.630 1.0437 -0.4646 0.6780 33101TIP3 H255878 10.052 3.525 3.484 -3.7638 0.2211 0.2423 33102TIP3 OH255879 0.910 0.176 3.035 -0.4173 -0.3053 -0.3062 33102TIP3 H155880 0.966 0.171 2.958 -0.9805 0.4060 -0.7761 33102TIP3 H255881 0.934 0.100 3.087 0.6340 -0.2829 -0.7298 33103TIP3 OH255882 0.392 3.312 3.618 0.4143 0.1016 -0.4868 33103TIP3 H155883 0.456 3.290 3.685 0.7464 -0.8192 -1.0841 33103TIP3 H255884 0.440 3.369 3.557 0.2980 0.4305 -0.2689 33104TIP3 OH255885 0.083 7.283 10.573 -0.1902 0.2389 -0.1030 33104TIP3 H155886 0.062 7.303 10.665 -0.1983 -2.8257 0.6742 33104TIP3 H255887 0.176 7.261 10.574 -0.3492 -0.4854 -0.7018 33105TIP3 OH255888 3.669 0.092 8.609 0.5083 -0.2982 0.5993 33105TIP3 H155889 3.702 0.119 8.524 1.2001 -0.1479 0.9039 33105TIP3 H255890 3.658 -0.002 8.603 -0.0759 -0.2040 0.1382 33106TIP3 OH255891 2.621 0.575 11.752 -0.7451 0.1058 0.2994 33106TIP3 H155892 2.577 0.504 11.799 -0.8727 0.8701 1.3783 33106TIP3 H255893 2.569 0.652 11.771 0.1246 0.7295 0.2273 33107TIP3 OH255894 7.100 5.842 3.225 0.2400 0.8771 0.4514 33107TIP3 H155895 7.123 5.931 3.197 0.5175 1.4213 2.2618 33107TIP3 H255896 7.052 5.854 3.307 0.7994 -0.6618 1.0485 33108TIP3 OH255897 10.910 7.233 4.349 -0.1683 0.1808 0.0841 33108TIP3 H155898 10.938 7.302 4.409 -0.7564 -0.5205 1.2003 33108TIP3 H255899 10.827 7.202 4.385 0.8465 -2.2312 0.5920 33109TIP3 OH255900 10.773 8.276 9.207 0.4147 0.1120 -0.2992 33109TIP3 H155901 10.830 8.227 9.147 -0.9239 -1.4998 -0.3015 33109TIP3 H255902 10.826 8.288 9.286 1.0227 -0.6960 -0.5706 33110TIP3 OH255903 8.247 0.839 9.354 -0.3660 -0.3664 -0.0011 33110TIP3 H155904 8.236 0.867 9.263 -2.3482 0.9574 0.5730 33110TIP3 H255905 8.339 0.858 9.373 0.6265 -2.4444 -2.2225 33111TIP3 OH255906 3.323 3.987 3.767 -0.4187 0.1153 -0.4028 33111TIP3 H155907 3.261 3.926 3.807 1.0278 -1.3306 -0.2265 33111TIP3 H255908 3.307 4.070 3.811 -1.1191 -0.6334 0.8168 33112TIP3 OH255909 4.035 0.403 3.561 0.2832 -0.1852 0.4323 33112TIP3 H155910 4.088 0.481 3.579 -0.4981 0.3444 0.5054 33112TIP3 H255911 4.054 0.381 3.469 0.8539 -0.1859 0.5499 33113TIP3 OH255912 2.394 1.271 9.857 -0.1907 0.3784 -0.2745 33113TIP3 H155913 2.431 1.356 9.882 -0.6234 1.1300 -1.9972 33113TIP3 H255914 2.328 1.253 9.924 1.9225 -0.0999 1.8035 33114TIP3 OH255915 7.751 6.935 0.463 -0.2414 -0.1534 0.8105 33114TIP3 H155916 7.748 7.027 0.438 2.1365 0.0931 1.1490 33114TIP3 H255917 7.787 6.935 0.551 0.5411 -1.4210 0.5209 33115TIP3 OH255918 0.505 8.797 12.037 0.7228 -0.4949 0.0885 33115TIP3 H155919 0.558 8.876 12.035 0.4666 -0.3069 0.5743 33115TIP3 H255920 0.569 8.726 12.047 0.9422 -0.3407 -0.2111 33116TIP3 OH255921 9.820 0.603 11.727 -0.1109 0.1367 0.0483 33116TIP3 H155922 9.811 0.573 11.818 -0.1480 -1.6057 -0.4944 33116TIP3 H255923 9.895 0.663 11.729 0.5993 -0.7445 1.0448 33117TIP3 OH255924 0.330 5.813 12.794 0.0318 -0.3923 -0.2138 33117TIP3 H155925 0.401 5.846 12.739 -0.6384 -1.8194 -2.0412 33117TIP3 H255926 0.345 5.853 12.880 1.6472 1.2139 -1.1753 33118TIP3 OH255927 10.952 1.318 1.561 0.0011 -0.2371 0.0520 33118TIP3 H155928 10.877 1.320 1.501 0.2983 -0.1127 -0.3248 33118TIP3 H255929 10.914 1.310 1.648 -0.3964 -3.9212 -0.3247 33119TIP3 OH255930 10.798 7.980 10.908 -0.0706 -0.5261 -0.1153 33119TIP3 H155931 10.820 8.004 10.818 0.3162 -0.2401 0.0538 33119TIP3 H255932 10.858 8.031 10.962 -0.5120 -0.4540 0.3174 33120TIP3 OH255933 5.824 1.588 11.738 0.5974 -0.1144 0.4558 33120TIP3 H155934 5.812 1.668 11.687 1.4122 -0.2888 -0.0419 33120TIP3 H255935 5.919 1.584 11.753 0.3740 -0.1053 1.9416 33121TIP3 OH255936 3.207 3.493 1.161 0.0253 -0.2906 0.5725 33121TIP3 H155937 3.212 3.520 1.069 -0.9212 0.5329 0.7584 33121TIP3 H255938 3.288 3.443 1.175 0.3015 -0.2085 -0.6344 33122TIP3 OH255939 2.418 8.559 9.105 -0.0997 -0.3469 -0.0621 33122TIP3 H155940 2.332 8.518 9.108 0.2961 -1.1567 0.6869 33122TIP3 H255941 2.401 8.650 9.080 -1.0289 -0.8477 -1.3692 33123TIP3 OH255942 6.007 4.837 0.851 -0.7321 -0.2316 0.1536 33123TIP3 H155943 5.961 4.764 0.811 -1.4945 0.9353 -1.1779 33123TIP3 H255944 6.080 4.855 0.792 -0.6339 0.1815 0.3919 33124TIP3 OH255945 10.384 1.149 4.105 -0.0430 0.2585 -0.0507 33124TIP3 H155946 10.435 1.226 4.079 -1.1860 1.8803 2.1682 33124TIP3 H255947 10.422 1.124 4.189 -1.2156 -0.1154 0.3813 33125TIP3 OH255948 2.312 4.038 3.363 0.1645 -0.2845 -0.4654 33125TIP3 H155949 2.374 3.968 3.340 -0.3384 -1.0803 0.5339 33125TIP3 H255950 2.361 4.119 3.349 0.8687 -0.8320 -1.3185 33126TIP3 OH255951 1.921 1.960 11.243 -0.1241 0.3986 0.2678 33126TIP3 H155952 1.904 1.989 11.153 -1.1734 1.3307 0.7334 33126TIP3 H255953 1.946 2.040 11.289 0.6147 -0.1124 0.7648 33127TIP3 OH255954 9.892 9.648 9.833 0.5174 -0.1082 0.3687 33127TIP3 H155955 9.889 9.586 9.906 -0.2760 -0.9289 -0.3357 33127TIP3 H255956 9.875 9.594 9.755 0.4773 0.8881 -0.3289 33128TIP3 OH255957 7.982 10.258 1.473 -0.0343 -0.1854 0.1792 33128TIP3 H155958 7.938 10.323 1.418 -1.4709 -1.6712 -0.5099 33128TIP3 H255959 7.945 10.270 1.560 1.9089 1.8664 0.8134 33129TIP3 OH255960 11.241 11.235 1.699 -0.2895 -0.8077 0.7801 33129TIP3 H155961 11.196 11.265 1.621 0.3212 -1.0266 0.3348 33129TIP3 H255962 11.250 11.140 1.688 2.1187 -0.5435 -0.1645 33130TIP3 OH255963 0.557 7.844 11.088 0.2547 0.0714 -0.3403 33130TIP3 H155964 0.560 7.922 11.144 1.0925 -0.7200 0.7784 33130TIP3 H255965 0.615 7.864 11.015 -0.8189 1.1067 -0.9325 33131TIP3 OH255966 1.118 0.814 4.358 0.5808 -0.3493 -0.1756 33131TIP3 H155967 1.104 0.720 4.361 0.1017 -0.3164 -1.0555 33131TIP3 H255968 1.065 0.844 4.284 0.9788 0.5663 -0.1059 33132TIP3 OH255969 1.077 10.365 0.401 0.0162 0.7111 -0.4653 33132TIP3 H155970 1.078 10.456 0.370 -1.9224 1.1703 0.6438 33132TIP3 H255971 0.991 10.355 0.442 0.4184 -1.4683 -0.0562 33133TIP3 OH255972 1.400 8.728 3.692 0.8477 0.5802 -0.4169 33133TIP3 H155973 1.493 8.747 3.703 0.5496 0.5624 3.2908 33133TIP3 H255974 1.395 8.632 3.691 0.6945 0.4222 3.4509 33134TIP3 OH255975 11.686 9.133 2.863 -0.1698 0.0865 0.0334 33134TIP3 H155976 11.616 9.161 2.804 -0.9637 -1.2108 0.3350 33134TIP3 H255977 11.743 9.078 2.809 0.6768 1.1830 -0.2260 33135TIP3 OH255978 10.274 8.295 11.691 -0.7971 -0.2221 -0.5112 33135TIP3 H155979 10.271 8.210 11.648 0.1749 -0.9036 0.7029 33135TIP3 H255980 10.362 8.300 11.728 -2.0786 -0.4375 2.8546 33136TIP3 OH255981 4.330 1.800 4.241 -0.1982 -0.0214 -0.4589 33136TIP3 H155982 4.238 1.821 4.225 -0.1879 -0.0781 -0.6031 33136TIP3 H255983 4.356 1.749 4.164 -0.8106 -2.4012 0.8048 33137TIP3 OH255984 4.312 3.943 8.930 -0.2933 -0.1654 -0.1062 33137TIP3 H155985 4.237 3.904 8.886 -1.3306 1.8308 -0.1716 33137TIP3 H255986 4.282 4.029 8.959 1.9470 0.6895 -0.0989 33138TIP3 OH255987 5.002 3.082 5.157 0.6426 -0.0092 0.3406 33138TIP3 H155988 5.075 3.022 5.169 1.5292 1.0203 0.1816 33138TIP3 H255989 5.039 3.169 5.171 -0.6177 0.5173 0.5815 33139TIP3 OH255990 10.004 10.899 11.996 -0.7770 0.4378 0.3570 33139TIP3 H155991 9.999 10.995 11.990 0.5527 0.4734 -0.7727 33139TIP3 H255992 9.922 10.873 12.039 -1.2169 2.0666 0.5662 33140TIP3 OH255993 7.232 2.699 1.576 0.1750 -0.4338 0.0709 33140TIP3 H155994 7.192 2.618 1.544 -0.3957 0.1888 -0.8229 33140TIP3 H255995 7.260 2.677 1.665 -0.9248 -1.2981 0.2342 33141TIP3 OH255996 7.965 8.350 4.670 0.2196 0.2953 -0.1758 33141TIP3 H155997 7.982 8.424 4.612 1.7662 0.8047 0.8579 33141TIP3 H255998 7.888 8.376 4.721 0.9373 1.3705 0.3989 33142TIP3 OH255999 10.917 3.485 3.448 -0.5081 0.5513 -0.2756 33142TIP3 H156000 10.882 3.566 3.485 -1.7424 -0.7550 1.6612 33142TIP3 H256001 10.909 3.421 3.519 -0.9878 -1.6358 -2.1589 33143TIP3 OH256002 9.772 4.020 12.458 -0.2448 -0.2416 -0.3253 33143TIP3 H156003 9.795 4.083 12.390 -0.9787 0.5492 0.1432 33143TIP3 H256004 9.819 3.940 12.434 0.2766 0.3241 -1.2159 33144TIP3 OH256005 0.206 1.422 8.731 -0.1800 0.1546 0.0470 33144TIP3 H156006 0.214 1.501 8.677 0.2097 -0.2721 -0.5357 33144TIP3 H256007 0.256 1.442 8.810 -0.4152 0.6392 0.0709 33145TIP3 OH256008 4.494 8.610 9.834 0.0369 -0.3842 0.1783 33145TIP3 H156009 4.405 8.578 9.847 -0.2599 0.6841 1.0075 33145TIP3 H256010 4.509 8.668 9.909 0.5324 1.3410 -1.1931 33146TIP3 OH256011 8.082 3.487 3.821 0.0184 0.0565 -0.0852 33146TIP3 H156012 7.995 3.525 3.814 -0.0585 -0.1768 -0.4404 33146TIP3 H256013 8.089 3.428 3.746 -0.2980 -1.5259 1.0788 33147TIP3 OH256014 8.456 5.556 -0.011 0.7548 0.1878 0.0485 33147TIP3 H156015 8.514 5.632 -0.021 0.1055 1.0582 2.2521 33147TIP3 H256016 8.506 5.496 0.045 0.8378 -0.5446 -0.8106 33148TIP3 OH256017 10.017 7.975 1.045 -0.0474 -0.4809 0.1035 33148TIP3 H156018 9.957 8.042 1.011 -1.3286 -1.1517 0.9495 33148TIP3 H256019 9.985 7.957 1.134 0.0453 -2.4370 -0.2107 33149TIP3 OH256020 7.685 0.937 12.123 0.2030 0.2310 0.0425 33149TIP3 H156021 7.694 0.924 12.217 -2.1227 -0.6101 0.2338 33149TIP3 H256022 7.701 1.030 12.109 -0.4782 0.5810 1.4556 33150TIP3 OH256023 3.971 10.174 9.846 -0.1141 -0.2299 -0.3444 33150TIP3 H156024 3.978 10.236 9.919 -0.2855 0.4074 -0.8719 33150TIP3 H256025 3.972 10.088 9.889 -1.4665 0.1476 0.5213 33151TIP3 OH256026 5.175 11.343 11.238 -0.1505 -0.0028 -0.5586 33151TIP3 H156027 5.115 11.380 11.303 -1.7477 0.5057 -2.2110 33151TIP3 H256028 5.257 11.392 11.250 -0.0492 -0.6603 1.7132 33152TIP3 OH256029 2.660 2.198 3.229 -0.0262 0.3027 0.4490 33152TIP3 H156030 2.652 2.265 3.296 1.4644 0.7609 0.2020 33152TIP3 H256031 2.625 2.240 3.150 1.2979 0.9744 0.1951 33153TIP3 OH256032 2.602 3.611 2.778 -0.0177 -0.2061 0.5037 33153TIP3 H156033 2.609 3.689 2.723 1.0069 -0.8695 -0.3371 33153TIP3 H256034 2.513 3.616 2.814 0.3952 1.9421 1.4071 33154TIP3 OH256035 4.923 6.491 2.020 0.1042 0.0665 0.3330 33154TIP3 H156036 4.842 6.466 1.976 -1.0431 1.9787 1.2324 33154TIP3 H256037 4.911 6.463 2.111 1.2146 -1.2049 0.1162 33155TIP3 OH256038 3.904 2.812 2.940 0.1853 0.2431 -0.4934 33155TIP3 H156039 3.822 2.826 2.894 0.2300 1.8944 -0.1215 33155TIP3 H256040 3.942 2.734 2.899 -2.3105 -1.5934 0.4497 33156TIP3 OH256041 11.678 0.998 3.105 0.5122 0.1128 0.5757 33156TIP3 H156042 11.748 1.031 3.048 -0.0222 -0.6642 -0.5871 33156TIP3 H256043 11.724 0.949 3.173 1.1437 0.3963 0.3582 33157TIP3 OH256044 0.410 5.732 9.873 -0.1534 -0.2452 0.6778 33157TIP3 H156045 0.370 5.811 9.909 0.0769 1.0814 -1.7539 33157TIP3 H256046 0.406 5.668 9.944 -3.7478 0.7465 1.5986 33158TIP3 OH256047 1.085 4.637 2.345 0.3019 0.6311 -0.1178 33158TIP3 H156048 1.140 4.584 2.286 -1.2573 -0.7908 -0.3682 33158TIP3 H256049 1.043 4.572 2.402 1.2867 1.9203 2.2200 33159TIP3 OH256050 11.870 9.926 10.770 -0.1967 0.2818 -0.3526 33159TIP3 H156051 11.840 9.952 10.857 -0.2353 1.5075 -0.7149 33159TIP3 H256052 11.800 9.873 10.735 0.0277 -0.6393 0.5500 33160TIP3 OH256053 3.591 2.150 8.872 -0.2277 -0.0371 0.3954 33160TIP3 H156054 3.537 2.209 8.924 -0.9448 1.3975 -1.8027 33160TIP3 H256055 3.531 2.116 8.805 1.3502 1.2575 -1.8543 33161TIP3 OH256056 1.205 3.551 0.789 0.2154 0.0644 -0.0327 33161TIP3 H156057 1.230 3.498 0.713 -0.2856 -0.8879 0.4487 33161TIP3 H256058 1.205 3.641 0.756 0.0397 -0.3278 -1.1484 33162TIP3 OH256059 1.809 9.302 3.129 0.1034 0.8133 0.3340 33162TIP3 H156060 1.758 9.296 3.209 0.1353 0.0471 0.2973 33162TIP3 H256061 1.799 9.217 3.086 0.3624 1.0945 -0.3095 33163TIP3 OH256062 11.594 2.800 11.914 -0.3888 0.7992 0.4666 33163TIP3 H156063 11.673 2.853 11.921 -0.1499 0.5656 -0.3637 33163TIP3 H256064 11.543 2.842 11.844 -0.7231 0.5985 0.5857 33164TIP3 OH256065 1.819 10.995 0.108 0.3896 -0.0497 0.1958 33164TIP3 H156066 1.895 10.947 0.139 1.3897 1.3231 -0.0303 33164TIP3 H256067 1.788 11.043 0.185 -0.4803 -0.8735 0.3745 33165TIP3 OH256068 4.518 3.581 9.098 -0.6893 0.1004 0.3534 33165TIP3 H156069 4.575 3.655 9.115 -0.4417 -0.2485 1.0893 33165TIP3 H256070 4.556 3.509 9.149 -1.1943 -0.4031 0.0326 33166TIP3 OH256071 5.884 6.007 2.761 -0.3079 -0.0024 0.1056 33166TIP3 H156072 5.900 5.916 2.739 2.1331 0.2862 0.3698 33166TIP3 H256073 5.869 6.007 2.855 -1.6673 -0.2394 -0.0890 33167TIP3 OH256074 9.867 9.675 3.886 -0.3882 0.0409 -0.1822 33167TIP3 H156075 9.902 9.764 3.881 -1.5943 0.5739 0.4238 33167TIP3 H256076 9.890 9.636 3.801 0.3650 0.8422 -0.3650 33168TIP3 OH256077 10.212 4.781 10.209 -0.0204 -0.5011 -0.5091 33168TIP3 H156078 10.218 4.689 10.234 0.5980 -0.6302 -1.1084 33168TIP3 H256079 10.178 4.825 10.288 1.6028 -0.9333 0.4767 33169TIP3 OH256080 11.604 2.917 10.030 -0.2627 0.3256 0.1520 33169TIP3 H156081 11.678 2.919 9.970 0.6093 -0.0254 1.1804 33169TIP3 H256082 11.633 2.862 10.103 -1.1400 1.0244 1.0699 33170TIP3 OH256083 9.145 10.622 3.294 0.0133 0.1185 -0.0815 33170TIP3 H156084 9.196 10.560 3.241 -0.8506 0.4996 -1.3937 33170TIP3 H256085 9.149 10.586 3.382 1.6717 -0.4189 -0.3361 33171TIP3 OH256086 3.102 0.565 11.328 -0.3674 -0.1272 0.8470 33171TIP3 H156087 3.108 0.548 11.422 -0.7486 1.3691 1.1767 33171TIP3 H256088 3.028 0.512 11.298 -0.8091 0.0707 1.5727 33172TIP3 OH256089 8.928 0.993 9.616 -0.3086 0.0059 0.2813 33172TIP3 H156090 8.956 0.918 9.668 1.4769 0.2201 -0.3073 33172TIP3 H256091 8.904 1.059 9.680 -0.5770 -0.5957 0.8112 33173TIP3 OH256092 4.820 5.900 2.019 -0.0475 -0.1856 -0.0274 33173TIP3 H156093 4.867 5.904 1.935 -0.1927 2.8219 -0.0959 33173TIP3 H256094 4.732 5.932 1.998 -0.4487 -0.5473 1.0546 33174TIP3 OH256095 8.660 3.432 1.788 0.5632 0.1402 0.1571 33174TIP3 H156096 8.741 3.444 1.739 0.1879 2.3106 -0.0236 33174TIP3 H256097 8.685 3.449 1.879 0.3016 0.9196 0.0869 33175TIP3 OH256098 8.778 10.337 12.558 -0.3951 0.2613 0.5802 33175TIP3 H156099 8.826 10.257 12.579 -0.9525 -0.1302 0.3920 33175TIP3 H256100 8.816 10.404 12.615 0.9440 0.1634 -0.1614 33176TIP3 OH256101 3.718 6.556 10.893 -0.0456 -0.5429 0.2212 33176TIP3 H156102 3.695 6.610 10.968 -2.0109 -0.7620 -0.1889 33176TIP3 H256103 3.727 6.618 10.821 -0.9868 -0.6232 0.0329 33177TIP3 OH256104 7.744 5.648 0.779 0.7792 0.1823 0.1933 33177TIP3 H156105 7.679 5.599 0.729 0.8912 1.3174 -1.1172 33177TIP3 H256106 7.704 5.734 0.792 1.0504 0.1459 1.4766 33178TIP3 OH256107 1.111 11.469 12.403 0.3730 -0.1158 -0.0401 33178TIP3 H156108 1.167 11.470 12.325 0.2519 -0.9420 -0.1519 33178TIP3 H256109 1.060 11.549 12.398 1.1864 0.4038 -0.2054 33179TIP3 OH256110 4.674 10.858 1.632 0.2366 0.5657 -0.1943 33179TIP3 H156111 4.757 10.834 1.592 0.6723 1.1022 0.3676 33179TIP3 H256112 4.695 10.876 1.724 -0.3611 1.4112 -0.2073 33180TIP3 OH256113 11.688 10.952 11.784 -0.5638 0.5062 -0.7534 33180TIP3 H156114 11.675 10.873 11.835 -0.3509 0.4330 -0.8130 33180TIP3 H256115 11.640 11.020 11.831 -0.7531 0.3393 -0.7082 33181TIP3 OH256116 5.554 1.109 9.095 -0.3025 -0.3619 0.0163 33181TIP3 H156117 5.477 1.161 9.118 -1.9888 -2.6857 -0.0572 33181TIP3 H256118 5.556 1.109 8.999 0.1672 0.1685 0.0175 33182TIP3 OH256119 2.510 11.141 1.336 -0.6732 0.2063 -0.2995 33182TIP3 H156120 2.451 11.102 1.399 -2.4610 1.8930 -0.8163 33182TIP3 H256121 2.454 11.197 1.282 0.6943 -1.2630 -3.5295 33183TIP3 OH256122 4.815 4.330 9.492 -0.0366 0.0328 -0.0838 33183TIP3 H156123 4.900 4.304 9.457 -0.7446 -0.5293 -1.4863 33183TIP3 H256124 4.778 4.249 9.527 0.3972 0.4697 1.4622 33184TIP3 OH256125 2.814 4.552 0.959 -0.3699 0.0155 0.5056 33184TIP3 H156126 2.799 4.580 0.869 -0.6250 1.2133 0.9070 33184TIP3 H256127 2.735 4.503 0.983 -1.9468 2.7336 1.2262 33185TIP3 OH256128 5.474 5.850 3.287 0.2053 -0.0662 0.8131 33185TIP3 H156129 5.492 5.769 3.335 -0.8380 -0.9011 -0.1228 33185TIP3 H256130 5.559 5.893 3.278 1.0463 -1.8051 0.0424 33186TIP3 OH256131 11.205 2.085 3.454 0.5699 0.0371 0.8949 33186TIP3 H156132 11.160 2.038 3.383 -1.0636 0.4964 1.5800 33186TIP3 H256133 11.284 2.120 3.413 0.1547 -0.5270 -0.4508 33187TIP3 OH256134 2.991 10.260 3.394 -0.6288 -0.9883 0.5307 33187TIP3 H156135 3.084 10.248 3.414 -0.5455 -0.5797 0.3995 33187TIP3 H256136 2.988 10.340 3.342 -1.1944 -0.2313 1.6649 33188TIP3 OH256137 0.494 2.919 0.995 0.0421 0.0388 0.4616 33188TIP3 H156138 0.475 2.981 1.065 0.5722 -0.9667 1.5285 33188TIP3 H256139 0.576 2.950 0.956 -0.1085 0.4418 0.4654 33189TIP3 OH256140 6.537 1.438 2.869 0.5750 0.0512 0.5381 33189TIP3 H156141 6.518 1.501 2.799 -0.2968 0.5589 1.2160 33189TIP3 H256142 6.628 1.415 2.855 0.8442 1.2655 0.1093 33190TIP3 OH256143 2.797 1.621 0.661 0.8520 0.0501 -0.3140 33190TIP3 H156144 2.795 1.641 0.567 0.8807 0.9578 -0.1272 33190TIP3 H256145 2.888 1.637 0.687 2.2313 -4.9513 -1.0967 33191TIP3 OH256146 2.267 8.548 1.385 0.0498 -0.4998 -0.1283 33191TIP3 H156147 2.197 8.498 1.341 0.9256 -1.2484 -0.7094 33191TIP3 H256148 2.278 8.626 1.331 0.3722 -0.8927 -0.6504 33192TIP3 OH256149 4.211 11.281 9.389 0.1423 -0.7471 -0.1817 33192TIP3 H156150 4.243 11.274 9.479 0.9469 -1.9570 -0.5300 33192TIP3 H256151 4.142 11.348 9.393 0.8838 -0.0099 1.1177 33193TIP3 OH256152 5.577 0.042 9.548 0.6520 0.2857 -0.6884 33193TIP3 H156153 5.647 0.070 9.489 -0.0616 -1.3343 -2.3861 33193TIP3 H256154 5.539 -0.035 9.506 -0.2809 -0.6116 1.6235 33194TIP3 OH256155 10.704 8.274 3.549 -0.8677 0.3737 -0.3580 33194TIP3 H156156 10.657 8.250 3.470 -1.9576 0.8632 0.1184 33194TIP3 H256157 10.714 8.192 3.597 0.6073 -0.0854 -1.3929 33195TIP3 OH256158 7.781 4.799 9.092 -0.1538 -0.2951 -0.4225 33195TIP3 H156159 7.702 4.823 9.139 -0.7994 -0.2933 -1.4641 33195TIP3 H256160 7.785 4.704 9.097 0.7912 -0.2103 1.1740 33196TIP3 OH256161 6.940 2.089 10.240 0.2122 -0.5796 -0.2048 33196TIP3 H156162 6.866 2.140 10.207 0.5254 0.1748 0.2135 33196TIP3 H256163 6.906 2.043 10.316 0.5799 1.1360 1.0586 33197TIP3 OH256164 6.545 8.027 11.488 0.3015 0.0418 0.2427 33197TIP3 H156165 6.615 8.090 11.505 -0.8452 1.2656 0.6230 33197TIP3 H256166 6.467 8.067 11.526 -0.9423 -0.5136 -1.6113 33198TIP3 OH256167 4.659 0.827 9.787 -0.4915 -0.2384 -0.3391 33198TIP3 H156168 4.717 0.818 9.711 -0.0537 1.3818 -0.2305 33198TIP3 H256169 4.571 0.829 9.749 -0.2557 0.9354 -0.8652 33199TIP3 OH256170 9.685 0.947 0.319 0.8238 -0.1016 -0.1087 33199TIP3 H156171 9.616 0.903 0.270 0.3373 0.2350 0.2555 33199TIP3 H256172 9.753 0.881 0.330 0.2090 -0.6948 0.2293 33200TIP3 OH256173 4.665 8.069 11.259 0.0728 0.0167 -0.3336 33200TIP3 H156174 4.679 8.022 11.176 -3.3687 -1.1673 -0.4230 33200TIP3 H256175 4.641 8.157 11.232 0.4266 0.0654 -0.5002 33201TIP3 OH256176 8.706 9.357 10.142 -0.0462 -0.2223 0.0851 33201TIP3 H156177 8.786 9.409 10.145 -0.2938 0.1632 2.6101 33201TIP3 H256178 8.649 9.403 10.080 1.1336 0.2964 -0.6536 33202TIP3 OH256179 2.366 11.110 4.335 0.3234 -0.5884 0.2741 33202TIP3 H156180 2.270 11.111 4.339 0.3265 1.1703 4.3143 33202TIP3 H256181 2.387 11.161 4.257 -1.9740 -1.0777 -0.7605 33203TIP3 OH256182 9.699 11.605 4.623 -0.2796 -0.6892 0.0590 33203TIP3 H156183 9.719 11.591 4.531 0.8358 1.3110 -0.0413 33203TIP3 H256184 9.779 11.640 4.661 -1.5443 1.2214 1.1559 33204TIP3 OH256185 11.788 4.801 4.101 -0.1646 -0.1050 0.3118 33204TIP3 H156186 11.818 4.733 4.042 -0.7235 -0.7349 0.7413 33204TIP3 H256187 11.715 4.761 4.149 0.6578 0.1874 1.8507 33205TIP3 OH256188 9.661 7.716 11.190 0.1327 0.2227 -0.2866 33205TIP3 H156189 9.616 7.640 11.226 -0.5575 -0.0016 -1.5663 33205TIP3 H256190 9.704 7.683 11.111 1.4613 0.7342 0.1975 33206TIP3 OH256191 8.546 0.091 1.807 -0.1515 -0.0660 0.2793 33206TIP3 H156192 8.534 0.186 1.808 0.2350 0.0457 -1.4124 33206TIP3 H256193 8.458 0.055 1.821 -0.5952 0.5838 -0.7092 33207TIP3 OH256194 6.222 11.528 1.977 -0.1801 0.0112 -0.2986 33207TIP3 H156195 6.164 11.451 1.978 1.2032 -1.0708 1.4568 33207TIP3 H256196 6.208 11.566 1.890 -0.2496 -2.7363 -1.6154 33208TIP3 OH256197 4.089 6.734 1.525 0.5294 0.8086 0.8198 33208TIP3 H156198 4.081 6.764 1.616 0.9850 -0.0323 1.1487 33208TIP3 H256199 4.168 6.777 1.493 1.4586 -0.3498 1.4447 33209TIP3 OH256200 8.040 9.966 11.698 -0.1964 -0.3301 -0.6582 33209TIP3 H156201 8.085 10.044 11.729 -1.3853 0.6573 -1.3275 33209TIP3 H256202 8.110 9.907 11.670 0.6983 0.9221 -1.1295 33210TIP3 OH256203 2.063 8.753 7.618 -0.6989 -0.4947 0.0827 33210TIP3 H156204 2.054 8.832 7.565 0.0824 0.5643 1.4418 33210TIP3 H256205 1.975 8.717 7.623 -0.8553 -0.4432 -1.6007 33211TIP3 OH256206 10.367 2.050 7.927 -0.6730 0.2350 0.2748 33211TIP3 H156207 10.323 2.108 7.989 0.2628 0.1863 0.9951 33211TIP3 H256208 10.300 1.986 7.902 -1.9593 2.0214 -1.0965 33212TIP3 OH256209 3.115 0.939 10.565 -0.8042 0.5825 -0.1167 33212TIP3 H156210 3.024 0.933 10.594 0.0691 -1.6944 2.6826 33212TIP3 H256211 3.166 0.911 10.641 2.1407 -0.0251 -2.1426 33213TIP3 OH256212 5.657 9.139 2.889 -0.1015 0.0986 -0.0279 33213TIP3 H156213 5.589 9.108 2.948 0.4142 -1.9702 -0.4241 33213TIP3 H256214 5.739 9.126 2.937 0.1042 1.7224 0.1070 33214TIP3 OH256215 4.762 11.636 3.052 0.8470 -0.2959 -0.1645 33214TIP3 H156216 4.803 11.634 2.965 0.5812 -1.7123 -0.2842 33214TIP3 H256217 4.747 11.544 3.073 0.0087 0.0796 0.9649 33215TIP3 OH256218 6.322 5.772 0.431 -0.6387 -0.2949 0.0966 33215TIP3 H156219 6.235 5.752 0.396 -0.1555 -0.8687 -0.8282 33215TIP3 H256220 6.343 5.698 0.488 0.2618 -1.4752 -1.6598 33216TIP3 OH256221 10.057 1.779 9.500 -0.2552 0.6190 -0.1671 33216TIP3 H156222 9.967 1.746 9.505 0.4761 -1.4327 2.3146 33216TIP3 H256223 10.087 1.755 9.412 -1.9774 0.9253 -0.8658 33217TIP3 OH256224 7.213 2.226 3.074 -0.0099 -0.4641 -0.2023 33217TIP3 H156225 7.258 2.259 2.995 -1.6269 0.1274 -0.9106 33217TIP3 H256226 7.133 2.278 3.080 2.0000 2.7454 4.3756 33218TIP3 OH256227 6.073 7.685 1.188 0.2963 0.0440 -0.6838 33218TIP3 H156228 6.081 7.605 1.240 -0.3616 -0.4671 -1.3459 33218TIP3 H256229 6.049 7.654 1.101 -0.6512 0.9933 -0.7812 33219TIP3 OH256230 4.033 3.544 8.971 0.1796 0.4286 -0.2581 33219TIP3 H156231 4.126 3.557 8.989 0.2222 -0.5908 0.3327 33219TIP3 H256232 4.020 3.581 8.883 1.3345 -0.2395 -0.7239 33220TIP3 OH256233 2.921 9.400 12.076 -0.3463 -0.0430 -0.0484 33220TIP3 H156234 2.942 9.314 12.040 0.9392 0.6665 -1.0869 33220TIP3 H256235 2.998 9.424 12.127 -1.6481 -0.5002 2.2782 33221TIP3 OH256236 8.083 3.829 11.598 -0.1225 0.0999 -0.2747 33221TIP3 H156237 8.140 3.761 11.633 2.4059 2.1071 -0.2037 33221TIP3 H256238 8.049 3.793 11.516 0.4206 -1.5242 0.1700 33222TIP3 OH256239 0.044 0.085 8.308 -0.0954 -0.1406 0.5084 33222TIP3 H156240 0.083 0.013 8.357 1.1149 -0.1785 -0.4452 33222TIP3 H256241 0.107 0.156 8.315 -1.3586 0.9221 1.5850 33223TIP3 OH256242 1.784 4.948 9.996 -0.0329 -0.1319 0.1875 33223TIP3 H156243 1.780 4.975 10.087 0.9023 -0.0051 0.2025 33223TIP3 H256244 1.760 4.856 9.996 -1.5213 0.2315 0.3609 33224TIP3 OH256245 1.653 0.972 10.388 0.0862 -0.4531 0.5810 33224TIP3 H156246 1.571 0.946 10.430 0.0415 -2.5628 -0.6841 33224TIP3 H256247 1.720 0.921 10.434 0.2192 -1.5539 -0.7755 33225TIP3 OH256248 1.014 7.535 12.498 0.1134 -0.3224 0.2345 33225TIP3 H156249 1.078 7.603 12.519 0.0293 0.3456 -1.5070 33225TIP3 H256250 1.058 7.479 12.434 -1.3856 0.8610 -1.9674 33226TIP3 OH256251 1.608 8.957 0.869 0.3360 0.1718 0.2903 33226TIP3 H156252 1.513 8.969 0.872 -0.1347 -2.5651 -0.6629 33226TIP3 H256253 1.644 9.034 0.913 -2.2811 1.6087 0.0737 33227TIP3 OH256254 3.291 7.649 12.268 0.2528 0.2412 0.5277 33227TIP3 H156255 3.220 7.613 12.214 1.0338 -0.9680 0.2591 33227TIP3 H256256 3.247 7.707 12.330 -1.1974 -1.6761 1.4120 33228TIP3 OH256257 0.724 1.946 3.410 -0.1049 -0.9841 0.3389 33228TIP3 H156258 0.796 1.984 3.460 1.6237 -0.7719 -2.1261 33228TIP3 H256259 0.744 1.852 3.408 -0.2119 -1.0013 0.1300 33229TIP3 OH256260 6.408 3.297 1.973 -0.5475 0.8219 0.1786 33229TIP3 H156261 6.492 3.252 1.965 -1.4065 -0.5179 -2.9405 33229TIP3 H256262 6.424 3.383 1.933 -0.7028 0.4121 -0.8037 33230TIP3 OH256263 10.173 10.382 1.867 -0.3652 -0.2716 -0.0808 33230TIP3 H156264 10.226 10.324 1.921 -0.2002 -1.2931 -1.3223 33230TIP3 H256265 10.194 10.359 1.777 -2.0253 0.1099 -0.6046 33231TIP3 OH256266 6.957 11.398 11.816 -0.2479 -0.0098 -0.7488 33231TIP3 H156267 7.051 11.380 11.819 -0.1638 0.4850 0.5023 33231TIP3 H256268 6.950 11.488 11.784 -0.4107 -0.5872 -2.4380 33232TIP3 OH256269 11.770 7.340 8.807 -0.0505 -0.0188 0.5909 33232TIP3 H156270 11.733 7.287 8.737 1.5295 -0.8756 0.3604 33232TIP3 H256271 11.724 7.424 8.801 -1.7738 -0.9558 0.2267 33233TIP3 OH256272 4.199 6.979 9.455 -0.5436 0.4464 0.1178 33233TIP3 H156273 4.246 7.063 9.454 0.5520 -0.1434 -0.8865 33233TIP3 H256274 4.191 6.956 9.362 0.4606 -1.2478 0.4174 33234TIP3 OH256275 8.347 9.592 1.809 -0.3157 0.1593 0.4130 33234TIP3 H156276 8.320 9.679 1.780 -0.0931 0.3194 0.6825 33234TIP3 H256277 8.442 9.591 1.798 -0.4493 -0.5475 -0.9253 33235TIP3 OH256278 4.941 2.530 8.935 0.2702 0.2101 -0.1292 33235TIP3 H156279 4.989 2.604 8.898 0.4305 -0.1299 -0.6203 33235TIP3 H256280 4.980 2.453 8.892 -0.1695 -0.1238 0.0669 33236TIP3 OH256281 1.652 10.248 12.188 -0.3862 0.2529 -0.8266 33236TIP3 H156282 1.586 10.302 12.231 0.1324 0.6567 -0.5342 33236TIP3 H256283 1.684 10.302 12.115 -2.8582 -1.2490 -3.2044 33237TIP3 OH256284 11.591 2.845 0.282 0.2719 0.4146 0.3484 33237TIP3 H156285 11.554 2.793 0.211 2.7946 1.0639 -1.6193 33237TIP3 H256286 11.685 2.850 0.261 0.9358 1.6521 3.1244 33238TIP3 OH256287 2.981 3.864 12.220 -0.3008 -0.3373 0.0834 33238TIP3 H156288 2.977 3.839 12.312 1.2798 2.9014 1.1995 33238TIP3 H256289 3.030 3.794 12.178 -1.5936 -2.1962 1.5259 33239TIP3 OH256290 3.309 7.958 12.017 -0.4786 -0.5215 -0.0558 33239TIP3 H156291 3.236 7.903 11.989 -0.9859 -1.0752 2.1268 33239TIP3 H256292 3.359 7.902 12.077 -0.4492 1.0266 1.4532 33240TIP3 OH256293 6.099 10.877 2.684 0.1096 -0.4410 -0.3834 33240TIP3 H156294 6.177 10.850 2.732 -0.3493 -1.5253 -0.2253 33240TIP3 H256295 6.065 10.951 2.733 0.9902 -0.0026 -0.4124 33241TIP3 OH256296 7.179 5.296 11.968 -0.2974 -0.0476 0.1449 33241TIP3 H156297 7.085 5.303 11.951 -0.0453 -1.8802 -2.6298 33241TIP3 H256298 7.202 5.379 12.010 -3.0195 0.6821 0.3953 33242TIP3 OH256299 10.351 7.583 10.652 0.2567 0.5886 0.2359 33242TIP3 H156300 10.347 7.528 10.574 -1.3609 0.8589 0.0786 33242TIP3 H256301 10.340 7.672 10.619 -0.8086 0.6730 0.7666 33243TIP3 OH256302 3.300 11.805 11.290 0.3510 0.3208 -0.5870 33243TIP3 H156303 3.278 11.729 11.344 -0.4957 1.5685 0.8961 33243TIP3 H256304 3.278 11.778 11.201 -1.1076 -0.7572 0.0542 33244TIP3 OH256305 10.118 8.360 0.867 0.4043 0.4750 0.2655 33244TIP3 H156306 10.198 8.326 0.827 -0.1508 0.3126 -0.7698 33244TIP3 H256307 10.136 8.362 0.961 1.7113 0.7008 0.0301 33245TIP3 OH256308 2.540 2.981 2.236 0.1205 0.4407 0.1686 33245TIP3 H156309 2.546 2.949 2.146 -0.4811 0.6254 0.0599 33245TIP3 H256310 2.631 2.991 2.264 0.3444 1.8403 -0.9380 33246TIP3 OH256311 2.238 0.405 11.118 -0.1591 0.0737 0.7401 33246TIP3 H156312 2.262 0.488 11.077 -0.8579 -0.5868 -1.1313 33246TIP3 H256313 2.318 0.374 11.160 0.9707 0.2734 -1.1444 33247TIP3 OH256314 3.227 1.282 12.088 0.4924 0.0160 0.2392 33247TIP3 H156315 3.265 1.199 12.116 1.4667 0.5613 0.5644 33247TIP3 H256316 3.192 1.321 12.169 1.4134 0.6201 0.3559 33248TIP3 OH256317 2.448 10.365 8.284 0.0456 -0.6277 0.0998 33248TIP3 H156318 2.476 10.451 8.253 -0.6706 -0.5538 -0.3679 33248TIP3 H256319 2.362 10.380 8.323 -0.0744 -1.1239 0.0365 33249TIP3 OH256320 9.858 10.974 8.943 0.2706 -0.4000 0.2812 33249TIP3 H156321 9.944 10.998 8.909 1.1565 -3.3497 0.1424 33249TIP3 H256322 9.871 10.968 9.038 0.6586 -2.1839 0.1472 33250TIP3 OH256323 11.653 3.847 11.857 -0.2477 0.7244 -0.2121 33250TIP3 H156324 11.601 3.788 11.910 -0.9865 1.0372 -0.5751 33250TIP3 H256325 11.722 3.792 11.820 1.2208 0.7725 2.2229 33251TIP3 OH256326 1.164 5.877 10.621 -0.1616 0.2691 -0.3428 33251TIP3 H156327 1.188 5.969 10.614 2.4884 -0.3482 -0.5467 33251TIP3 H256328 1.233 5.838 10.675 -0.6920 -1.7622 -1.0371 33252TIP3 OH256329 4.060 5.415 1.672 -0.1789 0.4637 -0.4330 33252TIP3 H156330 4.030 5.476 1.740 0.3013 0.8985 -0.6019 33252TIP3 H256331 4.030 5.329 1.702 -0.4369 0.7196 0.0593 33253TIP3 OH256332 1.202 0.799 0.263 0.1915 -0.4200 -0.0748 33253TIP3 H156333 1.176 0.714 0.299 0.8359 0.1845 2.0073 33253TIP3 H256334 1.228 0.850 0.340 0.1983 1.5374 -1.3062 33254TIP3 OH256335 7.266 2.297 9.198 0.0423 -0.2048 0.5403 33254TIP3 H156336 7.302 2.248 9.272 -0.4789 -0.4071 0.6624 33254TIP3 H256337 7.173 2.306 9.218 0.0798 0.6063 0.3926 33255TIP3 OH256338 7.682 0.868 10.839 0.4086 -0.1377 -0.2237 33255TIP3 H156339 7.727 0.907 10.765 0.8502 -1.4342 -0.6639 33255TIP3 H256340 7.590 0.866 10.814 0.5797 -0.7251 -0.8166 33256TIP3 OH256341 1.302 9.095 2.722 0.6580 0.3878 -0.7195 33256TIP3 H156342 1.389 9.068 2.752 0.6418 -0.7880 -1.6690 33256TIP3 H256343 1.318 9.173 2.669 1.2782 -0.3597 -1.6779 33257TIP3 OH256344 6.359 9.184 8.457 -0.1064 0.0018 0.2009 33257TIP3 H156345 6.274 9.144 8.442 0.4291 -0.6581 -1.3656 33257TIP3 H256346 6.345 9.277 8.444 -0.7939 0.0277 1.0557 33258TIP3 OH256347 7.596 1.104 12.654 -0.3995 0.0394 0.4115 33258TIP3 H156348 7.544 1.135 12.580 -1.2427 -0.4221 0.8049 33258TIP3 H256349 7.687 1.121 12.628 -0.5874 -1.3369 -1.3122 33259TIP3 OH256350 6.672 0.342 8.704 0.2426 0.3326 -0.1372 33259TIP3 H156351 6.658 0.293 8.785 -0.6357 -0.1763 -0.5844 33259TIP3 H256352 6.647 0.432 8.726 -1.5775 -0.1063 -0.2648 33260TIP3 OH256353 10.631 4.245 1.297 0.2240 -0.0741 0.1981 33260TIP3 H156354 10.627 4.340 1.286 -1.0277 -0.3563 -2.2817 33260TIP3 H256355 10.554 4.223 1.349 1.5384 0.3630 2.5256 33261TIP3 OH256356 4.747 4.277 11.397 0.4955 -1.1602 -0.6937 33261TIP3 H156357 4.728 4.353 11.451 -1.9685 -4.6652 4.1608 33261TIP3 H256358 4.666 4.260 11.349 -0.1450 -2.3689 0.7428 33262TIP3 OH256359 6.846 2.373 8.844 0.5226 0.0139 0.1620 33262TIP3 H156360 6.772 2.317 8.868 0.3863 0.4797 0.8404 33262TIP3 H256361 6.807 2.440 8.787 0.2780 0.6392 1.0320 33263TIP3 OH256362 2.166 0.437 12.688 0.6942 0.5311 0.2727 33263TIP3 H156363 2.205 0.509 12.739 -0.8695 1.7760 -0.2063 33263TIP3 H256364 2.235 0.371 12.683 1.4294 1.0411 2.6295 33264TIP3 OH256365 4.634 5.956 9.425 0.1888 0.2141 -0.1066 33264TIP3 H156366 4.615 5.969 9.517 0.8365 0.8886 -0.0582 33264TIP3 H256367 4.716 5.907 9.424 -0.6400 -1.2125 -0.3224 33265TIP3 OH256368 5.907 3.976 0.358 -0.3129 -0.2181 0.3235 33265TIP3 H156369 5.847 3.908 0.388 -0.4430 -0.8871 -1.3276 33265TIP3 H256370 5.859 4.058 0.369 -2.1053 -0.8260 -2.0956 33266TIP3 OH256371 4.066 6.263 9.605 0.6640 0.0308 -0.0778 33266TIP3 H156372 4.149 6.217 9.619 0.2229 -0.3039 1.7111 33266TIP3 H256373 4.083 6.352 9.638 0.9597 0.6520 -1.8159 33267TIP3 OH256374 8.616 6.492 2.406 0.1391 0.3890 0.1775 33267TIP3 H156375 8.548 6.523 2.466 0.2329 -2.4933 1.9545 33267TIP3 H256376 8.621 6.560 2.339 -2.5079 2.0580 1.4895 33268TIP3 OH256377 5.917 7.117 3.194 -0.0645 -0.5945 -0.0042 33268TIP3 H156378 5.882 7.154 3.276 -1.1397 1.6886 -1.4036 33268TIP3 H256379 5.920 7.023 3.211 -2.7596 -0.4847 1.7818 33269TIP3 OH256380 8.451 1.170 2.949 -0.1084 -0.0846 0.5586 33269TIP3 H156381 8.484 1.112 2.880 -1.3441 1.1136 -1.0805 33269TIP3 H256382 8.400 1.236 2.904 -1.2417 0.5747 2.6635 33270TIP3 OH256383 7.460 11.434 8.113 -0.7553 0.1017 0.0356 33270TIP3 H156384 7.414 11.497 8.058 0.3389 0.1049 -0.9145 33270TIP3 H256385 7.533 11.404 8.059 0.6570 0.4707 1.6426 33271TIP3 OH256386 0.178 6.609 4.018 1.1443 -0.0169 -0.3720 33271TIP3 H156387 0.144 6.536 3.967 2.5345 -1.7694 1.0813 33271TIP3 H256388 0.149 6.591 4.108 3.7326 -0.2587 0.4748 33272TIP3 OH256389 11.059 0.263 11.778 -0.4014 -0.3784 -0.2513 33272TIP3 H156390 11.107 0.289 11.857 -0.8019 -0.7484 0.1153 33272TIP3 H256391 11.039 0.171 11.791 -0.1506 -0.5413 -0.9587 33273TIP3 OH256392 7.405 7.924 12.654 -0.5841 0.4543 0.0025 33273TIP3 H156393 7.369 7.870 12.724 3.2051 -1.1561 0.9362 33273TIP3 H256394 7.412 7.865 12.579 3.0094 -0.4357 0.8502 33274TIP3 OH256395 7.205 7.945 8.587 -0.2331 -0.4099 -0.2828 33274TIP3 H156396 7.212 7.914 8.497 1.2393 0.0067 -0.3355 33274TIP3 H256397 7.253 8.028 8.588 -0.6662 -0.1490 0.7760 33275TIP3 OH256398 6.340 10.603 1.544 -0.2962 0.2467 0.3517 33275TIP3 H156399 6.352 10.681 1.491 0.4017 0.6472 1.0647 33275TIP3 H256400 6.378 10.532 1.492 -3.0863 -0.1008 -1.3756 33276TIP3 OH256401 4.729 3.774 12.741 0.4100 0.8792 -0.1457 33276TIP3 H156402 4.786 3.848 12.722 -0.4626 1.0496 -2.4783 33276TIP3 H256403 4.785 3.711 12.787 1.8304 1.9416 -0.3518 33277TIP3 OH256404 10.290 7.558 11.029 0.1057 0.6079 -0.2120 33277TIP3 H156405 10.382 7.584 11.036 0.7226 -0.9480 -1.7178 33277TIP3 H256406 10.241 7.636 11.055 1.8290 1.2321 1.4310 33278TIP3 OH256407 9.310 1.165 8.808 -0.1153 0.1376 -0.0805 33278TIP3 H156408 9.399 1.162 8.844 0.1543 4.6167 0.1591 33278TIP3 H256409 9.315 1.112 8.729 2.3320 -0.9440 0.7052 33279TIP3 OH256410 11.500 7.698 2.213 0.0336 0.6514 0.0973 33279TIP3 H156411 11.530 7.634 2.148 -2.1890 0.9956 -1.3962 33279TIP3 H256412 11.538 7.668 2.296 0.5900 -1.5354 -0.8720 33280TIP3 OH256413 0.186 7.047 3.394 0.1034 -0.2198 -0.0084 33280TIP3 H156414 0.256 7.089 3.345 1.9253 -1.4781 1.3811 33280TIP3 H256415 0.201 7.072 3.485 -1.9533 0.3752 0.2272 33281TIP3 OH256416 0.170 9.575 1.400 0.2140 0.5618 -0.0245 33281TIP3 H156417 0.107 9.643 1.423 -0.1122 -0.0159 0.8580 33281TIP3 H256418 0.191 9.532 1.484 0.7335 -0.1441 -0.5002 33282TIP3 OH256419 5.382 11.060 12.421 0.0646 -0.9590 -0.3163 33282TIP3 H156420 5.304 11.114 12.416 0.2297 -0.5959 0.7387 33282TIP3 H256421 5.455 11.120 12.405 0.0976 -1.6141 -3.1510 33283TIP3 OH256422 9.446 5.551 11.117 0.6664 -0.5937 -0.0093 33283TIP3 H156423 9.393 5.500 11.055 -1.1063 0.6092 0.4460 33283TIP3 H256424 9.399 5.543 11.200 -0.6364 2.9986 -0.2381 33284TIP3 OH256425 9.496 2.881 8.532 -0.3758 0.5415 0.4136 33284TIP3 H156426 9.571 2.940 8.535 0.0224 0.1697 -1.1281 33284TIP3 H256427 9.455 2.899 8.447 -1.1822 -0.2733 0.6140 33285TIP3 OH256428 6.925 8.232 11.393 1.1580 -0.0905 0.0708 33285TIP3 H156429 6.840 8.236 11.436 0.8803 2.3879 -0.5531 33285TIP3 H256430 6.924 8.149 11.345 -0.3582 -0.7097 1.0987 33286TIP3 OH256431 9.785 10.929 10.605 0.1997 0.4738 -0.3234 33286TIP3 H156432 9.855 10.912 10.542 2.6479 2.7800 1.5389 33286TIP3 H256433 9.791 10.857 10.668 -1.4301 -1.1457 -1.8981 33287TIP3 OH256434 2.878 2.686 1.920 0.3596 0.3183 0.3450 33287TIP3 H156435 2.917 2.601 1.900 -1.5699 0.1705 -4.1141 33287TIP3 H256436 2.950 2.748 1.913 1.1371 -0.6085 -0.1003 33288TIP3 OH256437 6.928 3.031 4.085 -0.0614 -0.2432 0.2780 33288TIP3 H156438 6.969 3.080 4.156 1.0626 -0.9581 0.1482 33288TIP3 H256439 6.871 2.968 4.128 0.1492 -0.2677 0.5208 33289TIP3 OH256440 3.744 9.579 2.184 0.1308 -0.4823 -0.6429 33289TIP3 H156441 3.679 9.581 2.114 0.7153 -0.5778 -1.2010 33289TIP3 H256442 3.697 9.544 2.260 -0.0796 -2.1316 -1.4721 33290TIP3 OH256443 11.128 4.953 2.487 0.4883 0.7715 -0.0075 33290TIP3 H156444 11.106 5.020 2.551 1.1792 0.0012 1.0662 33290TIP3 H256445 11.155 4.878 2.539 -2.3338 -1.1542 -1.0506 33291TIP3 OH256446 3.882 6.160 11.006 -0.3096 -0.3446 0.2205 33291TIP3 H156447 3.860 6.087 10.949 0.8149 -1.7559 1.5118 33291TIP3 H256448 3.943 6.124 11.070 -0.1380 1.5974 1.2506 33292TIP3 OH256449 6.585 3.249 11.799 -0.1275 0.2394 -0.4623 33292TIP3 H156450 6.620 3.253 11.889 -1.0600 4.4008 -0.0884 33292TIP3 H256451 6.521 3.179 11.802 -0.9702 0.9701 2.5391 33293TIP3 OH256452 3.807 5.960 4.138 -0.3772 0.0835 -0.5382 33293TIP3 H156453 3.785 5.937 4.228 0.0181 -0.4710 -0.5774 33293TIP3 H256454 3.853 6.043 4.145 1.2441 -0.8135 -0.0330 33294TIP3 OH256455 5.921 2.345 8.175 -0.2655 0.1328 0.7856 33294TIP3 H156456 5.840 2.300 8.148 -0.1230 -0.8038 1.8435 33294TIP3 H256457 5.987 2.311 8.115 -0.3027 -0.5362 1.1112 33295TIP3 OH256458 4.387 3.790 4.954 0.0215 -0.1161 0.4605 33295TIP3 H156459 4.352 3.813 5.040 -1.0417 0.7697 -0.1746 33295TIP3 H256460 4.363 3.864 4.898 1.5247 -0.2355 -0.3898 33296TIP3 OH256461 2.915 2.729 11.265 -0.4078 0.0970 -0.4241 33296TIP3 H156462 2.922 2.635 11.281 0.1481 -0.0482 -1.4659 33296TIP3 H256463 2.969 2.769 11.333 -1.2913 -0.2737 0.5294 33297TIP3 OH256464 5.038 3.393 12.721 -0.1382 -0.3091 -0.4000 33297TIP3 H156465 5.062 3.341 12.798 1.2168 -0.0076 -0.5874 33297TIP3 H256466 5.081 3.348 12.648 1.7182 1.4564 -0.4694 33298TIP3 OH256467 4.718 1.225 2.886 -0.3231 0.1605 -0.3847 33298TIP3 H156468 4.740 1.187 2.971 -0.5961 -3.0589 -1.6124 33298TIP3 H256469 4.648 1.287 2.905 -0.1959 -0.2828 1.7869 33299TIP3 OH256470 9.696 8.434 0.472 0.0684 0.4917 -0.7347 33299TIP3 H156471 9.662 8.345 0.468 -0.2568 0.5602 0.2978 33299TIP3 H256472 9.649 8.475 0.544 -2.1960 2.5384 -3.1401 33300TIP3 OH256473 0.510 7.997 8.877 0.0739 0.0668 0.1136 33300TIP3 H156474 0.429 8.046 8.893 0.4561 0.5626 0.5653 33300TIP3 H256475 0.521 8.000 8.782 -1.7925 -2.2025 -0.2636 33301TIP3 OH256476 2.174 6.871 4.291 0.1787 -0.0497 0.0130 33301TIP3 H156477 2.250 6.874 4.349 0.6164 2.3334 -0.5876 33301TIP3 H256478 2.117 6.941 4.322 -0.4296 0.0881 -1.3346 33302TIP3 OH256479 0.363 10.006 12.365 0.1652 0.7279 -0.0249 33302TIP3 H156480 0.270 10.029 12.365 -0.4444 -1.5001 0.4520 33302TIP3 H256481 0.399 10.050 12.442 -1.0071 -0.1658 1.0692 33303TIP3 OH256482 8.666 7.771 0.242 -0.1684 -0.2647 0.3975 33303TIP3 H156483 8.679 7.729 0.156 0.5678 -0.0736 0.4035 33303TIP3 H256484 8.744 7.746 0.292 -0.0202 0.5900 0.6134 33304TIP3 OH256485 3.151 5.116 11.389 0.2446 0.2696 -0.1160 33304TIP3 H156486 3.189 5.032 11.364 1.0669 0.8473 -0.9066 33304TIP3 H256487 3.170 5.124 11.483 -1.0584 -1.0185 0.2830 33305TIP3 OH256488 2.775 4.977 10.816 0.1531 -0.9377 -0.3389 33305TIP3 H156489 2.844 4.953 10.877 -0.4050 2.2372 1.8548 33305TIP3 H256490 2.700 4.923 10.842 0.2507 -0.4115 1.1179 33306TIP3 OH256491 6.187 10.939 9.045 -0.0846 0.7215 -0.0118 33306TIP3 H156492 6.191 11.025 9.003 -0.4041 0.1261 -1.2957 33306TIP3 H256493 6.250 10.886 8.998 -1.7608 -0.4749 -1.0119 33307TIP3 OH256494 10.501 7.260 11.133 -0.0368 -0.0704 0.2874 33307TIP3 H156495 10.583 7.270 11.086 1.2687 -0.9320 2.2174 33307TIP3 H256496 10.461 7.181 11.096 0.7987 -0.5494 0.3767 33308TIP3 OH256497 1.068 9.936 2.884 -0.1471 0.0402 -0.1148 33308TIP3 H156498 1.120 9.877 2.939 0.6435 -0.3264 -1.2070 33308TIP3 H256499 1.010 9.981 2.945 0.6247 -0.4192 0.9982 33309TIP3 OH256500 6.877 8.444 0.763 -0.1312 0.0308 -0.4019 33309TIP3 H156501 6.961 8.425 0.804 -0.4418 -0.3968 0.0507 33309TIP3 H256502 6.861 8.370 0.705 -0.2164 0.0885 -0.4519 33310TIP3 OH256503 6.313 8.351 3.013 0.1406 0.0177 0.1851 33310TIP3 H156504 6.304 8.439 3.049 1.3212 0.0694 0.3968 33310TIP3 H256505 6.337 8.297 3.088 0.3941 -0.2965 -0.1173 33311TIP3 OH256506 1.813 7.244 3.290 0.2919 0.3473 -0.8248 33311TIP3 H156507 1.878 7.303 3.251 -0.1586 1.2099 -0.3053 33311TIP3 H256508 1.864 7.168 3.318 0.9262 0.5934 -1.2816 33312TIP3 OH256509 2.832 1.426 1.433 0.1714 0.3278 -0.1060 33312TIP3 H156510 2.766 1.456 1.370 0.5088 -0.0804 -0.6590 33312TIP3 H256511 2.916 1.448 1.392 0.4420 -1.6135 -0.6669 33313TIP3 OH256512 2.373 10.104 11.179 0.5204 0.1264 -0.2193 33313TIP3 H156513 2.406 10.168 11.116 2.2249 0.8559 1.3090 33313TIP3 H256514 2.443 10.096 11.244 -0.6603 -1.4851 0.9366 33314TIP3 OH256515 3.710 3.338 1.541 -0.1038 0.8911 -0.6872 33314TIP3 H156516 3.709 3.411 1.602 0.5430 3.2883 -3.3426 33314TIP3 H256517 3.803 3.321 1.525 -0.2301 1.7464 -2.5282 33315TIP3 OH256518 1.348 9.789 3.948 -0.2042 0.6523 -0.1093 33315TIP3 H156519 1.260 9.765 3.975 0.6681 -1.0816 1.3995 33315TIP3 H256520 1.374 9.720 3.887 -0.1922 1.6893 -1.3477 33316TIP3 OH256521 11.088 3.290 2.677 0.1906 0.1905 -0.1110 33316TIP3 H156522 11.152 3.242 2.729 0.9300 2.1606 0.9026 33316TIP3 H256523 11.027 3.223 2.647 2.3112 -1.6727 -0.5593 33317TIP3 OH256524 7.006 6.436 10.946 -0.3389 0.5486 -0.2053 33317TIP3 H156525 7.031 6.525 10.921 0.8542 -0.0492 -1.2558 33317TIP3 H256526 7.078 6.406 11.001 -0.3452 -0.0503 -0.5177 33318TIP3 OH256527 4.917 11.283 9.901 -0.2890 -0.0150 0.7626 33318TIP3 H156528 4.841 11.225 9.909 0.7996 -1.2870 2.3759 33318TIP3 H256529 4.880 11.367 9.874 -2.0036 -1.2051 -0.8459 33319TIP3 OH256530 7.105 2.116 1.291 0.1245 -0.6063 -0.5217 33319TIP3 H156531 7.166 2.122 1.365 0.4373 0.1258 -0.8287 33319TIP3 H256532 7.024 2.085 1.330 0.6127 -1.3524 -0.0633 33320TIP3 OH256533 9.267 8.808 9.482 -0.0560 0.6018 0.6079 33320TIP3 H156534 9.260 8.737 9.546 -0.2166 0.0131 -0.0522 33320TIP3 H256535 9.357 8.804 9.451 -0.4210 -0.1693 -0.3898 33321TIP3 OH256536 0.114 9.616 3.250 0.4419 -0.0915 -0.8287 33321TIP3 H156537 0.093 9.652 3.163 0.8957 -2.6591 -2.0921 33321TIP3 H256538 0.046 9.551 3.265 1.6945 -1.3101 -0.3296 33322TIP3 OH256539 6.457 5.404 3.688 -0.4686 -0.1354 -0.5376 33322TIP3 H156540 6.485 5.362 3.607 0.0296 2.2128 -1.6698 33322TIP3 H256541 6.537 5.441 3.726 -0.6811 -1.2440 1.0967 33323TIP3 OH256542 10.274 0.715 3.789 -0.7961 -0.3238 -0.0642 33323TIP3 H156543 10.291 0.622 3.807 -0.3718 -0.6819 -2.0610 33323TIP3 H256544 10.360 0.752 3.769 -0.9991 0.4371 0.4460 33324TIP3 OH256545 9.469 2.309 11.004 -0.0233 -0.5478 0.5259 33324TIP3 H156546 9.465 2.316 11.099 1.0616 2.2888 0.4584 33324TIP3 H256547 9.383 2.338 10.974 0.1258 0.0027 0.6213 33325TIP3 OH256548 1.274 6.904 4.764 -0.1477 -0.1050 -0.6291 33325TIP3 H156549 1.254 6.995 4.743 -0.4167 -0.1339 -0.4996 33325TIP3 H256550 1.350 6.883 4.709 -0.1186 0.1791 -0.6990 33326TIP3 OH256551 3.015 8.836 3.521 -0.0405 0.5703 0.2799 33326TIP3 H156552 2.950 8.832 3.591 0.0747 -1.1340 0.3201 33326TIP3 H256553 2.963 8.847 3.441 -0.3877 -0.5099 0.3391 33327TIP3 OH256554 2.997 4.793 4.369 0.1028 -0.4907 -0.5369 33327TIP3 H156555 2.912 4.785 4.327 0.1597 0.5349 -0.8584 33327TIP3 H256556 2.978 4.780 4.463 -0.3867 -0.3579 -0.6150 33328TIP3 OH256557 0.810 6.155 0.344 -0.0908 0.5095 -0.2619 33328TIP3 H156558 0.850 6.082 0.297 0.2504 -1.6680 3.0660 33328TIP3 H256559 0.883 6.209 0.373 -0.1389 0.7020 -0.4989 33329TIP3 OH256560 8.631 1.207 0.540 -0.9611 -0.2961 0.2502 33329TIP3 H156561 8.716 1.191 0.500 -1.0692 -0.6239 0.1515 33329TIP3 H256562 8.651 1.236 0.629 -0.7692 -1.1639 0.4986 33330TIP3 OH256563 1.861 8.903 2.755 0.2533 0.5166 0.0775 33330TIP3 H156564 1.940 8.870 2.798 0.3272 -1.2076 -1.2599 33330TIP3 H256565 1.803 8.827 2.751 -0.4250 1.0762 -1.2985 33331TIP3 OH256566 2.911 0.082 11.072 -0.2773 0.1934 -0.7914 33331TIP3 H156567 2.929 0.145 11.002 -0.3799 -0.1571 -1.1384 33331TIP3 H256568 2.990 0.030 11.079 -0.1504 0.4306 -0.4244 33332TIP3 OH256569 6.026 2.482 5.060 0.4271 -0.1586 -0.3924 33332TIP3 H156570 6.077 2.541 5.116 0.3636 -0.7537 0.2911 33332TIP3 H256571 6.011 2.404 5.113 -1.4305 0.0951 -0.4852 33333TIP3 OH256572 3.958 6.271 3.274 0.3496 -0.0708 -0.1281 33333TIP3 H156573 3.965 6.331 3.348 1.8689 1.3332 -1.3172 33333TIP3 H256574 4.044 6.229 3.268 1.2169 1.7666 -2.5407 33334TIP3 OH256575 11.168 4.022 3.471 0.1920 -0.1479 -0.1177 33334TIP3 H156576 11.199 3.970 3.545 1.7379 1.1583 0.1942 33334TIP3 H256577 11.227 3.998 3.399 -0.2950 -0.2169 -0.5018 33335TIP3 OH256578 9.189 7.728 1.031 -0.2600 0.3661 0.1779 33335TIP3 H156579 9.177 7.752 1.123 -0.1495 -0.0027 0.2925 33335TIP3 H256580 9.276 7.762 1.008 -1.5898 3.3735 -0.7632 33336TIP3 OH256581 10.369 5.195 4.601 0.4738 -0.2799 0.2239 33336TIP3 H156582 10.280 5.228 4.588 1.0879 0.6721 -2.0774 33336TIP3 H256583 10.380 5.191 4.696 -1.5719 0.8205 0.5578 33337TIP3 OH256584 1.953 1.500 8.901 -0.4900 0.2527 0.8839 33337TIP3 H156585 1.978 1.512 8.809 -0.0282 -4.1491 0.2169 33337TIP3 H256586 2.035 1.514 8.949 -0.0674 -0.0501 0.2782 33338TIP3 OH256587 10.729 5.653 11.655 -0.5940 0.0752 0.8611 33338TIP3 H156588 10.642 5.664 11.617 -1.3685 -1.2025 2.1593 33338TIP3 H256589 10.747 5.738 11.696 0.0589 1.3212 -1.7940 33339TIP3 OH256590 2.703 4.347 11.696 0.2764 0.0648 -0.2348 33339TIP3 H156591 2.766 4.284 11.730 1.6435 -0.9014 -3.9849 33339TIP3 H256592 2.619 4.302 11.702 0.8000 -0.9289 -0.1092 33340TIP3 OH256593 0.631 0.113 12.098 0.4151 -0.1648 -0.2463 33340TIP3 H156594 0.645 0.053 12.171 2.7677 -0.0733 -0.5426 33340TIP3 H256595 0.698 0.089 12.034 -1.9115 -0.6093 -2.6658 33341TIP3 OH256596 9.458 10.099 8.601 0.0737 -0.0748 -0.4385 33341TIP3 H156597 9.503 10.076 8.520 -0.8457 -0.8468 -0.7472 33341TIP3 H256598 9.437 10.015 8.641 -2.0177 0.1976 -0.8391 33342TIP3 OH256599 5.733 0.892 11.450 0.0264 -0.1589 -0.2374 33342TIP3 H156600 5.801 0.844 11.404 0.0684 -0.1026 -0.2346 33342TIP3 H256601 5.718 0.970 11.397 -0.2658 -0.3320 -0.4065 33343TIP3 OH256602 2.804 11.312 11.974 -0.3690 0.5881 -0.0239 33343TIP3 H156603 2.730 11.373 11.980 -0.6558 0.1895 0.5780 33343TIP3 H256604 2.859 11.349 11.905 -1.0953 0.9258 -0.4414 33344TIP3 OH256605 6.093 6.017 9.513 -0.3165 0.0458 0.4397 33344TIP3 H156606 6.014 6.067 9.534 -1.0523 -0.7761 -0.2579 33344TIP3 H256607 6.082 5.934 9.558 -0.7159 -0.7551 -1.0502 33345TIP3 OH256608 2.017 1.243 12.868 -0.2130 -0.1690 -0.7020 33345TIP3 H156609 2.050 1.209 12.952 -1.3513 1.2387 0.3625 33345TIP3 H256610 1.961 1.317 12.892 -1.9331 -0.7540 -2.5958 33346TIP3 OH256611 6.888 4.797 3.393 0.2513 0.1841 0.0819 33346TIP3 H156612 6.875 4.737 3.466 0.3325 0.4432 0.3098 33346TIP3 H256613 6.829 4.764 3.325 -0.2093 0.2414 0.4432 33347TIP3 OH256614 5.410 5.313 0.865 -0.2265 -0.0747 0.4978 33347TIP3 H156615 5.353 5.264 0.805 0.5502 0.1900 -0.4926 33347TIP3 H256616 5.497 5.308 0.825 0.4721 -0.4765 1.9866 33348TIP3 OH256617 1.245 5.115 0.651 0.5282 -0.2955 0.1362 33348TIP3 H156618 1.338 5.092 0.659 0.3519 -1.1817 -0.2552 33348TIP3 H256619 1.244 5.211 0.658 1.6165 -0.1527 -1.1171 33349TIP3 OH256620 10.652 2.148 3.922 0.3508 0.7403 0.4586 33349TIP3 H156621 10.669 2.234 3.883 2.5836 0.4993 0.7975 33349TIP3 H256622 10.737 2.104 3.921 -0.5285 -1.0687 1.2794 33350TIP3 OH256623 0.736 8.467 11.185 0.2736 -0.1303 0.0359 33350TIP3 H156624 0.783 8.385 11.203 1.3729 0.2472 -1.0091 33350TIP3 H256625 0.695 8.489 11.269 -0.8900 -2.2479 0.0984 33351TIP3 OH256626 2.435 0.978 0.225 0.7572 0.0678 -0.5337 33351TIP3 H156627 2.382 1.028 0.287 0.6683 1.0758 -1.3909 33351TIP3 H256628 2.520 0.969 0.268 0.2950 -0.4225 0.2989 33352TIP3 OH256629 6.846 3.999 2.753 0.5785 0.3363 -0.4232 33352TIP3 H156630 6.893 4.022 2.673 0.7839 -1.6344 -0.9087 33352TIP3 H256631 6.910 3.954 2.807 0.2609 1.0658 0.6015 33353TIP3 OH256632 1.791 4.673 10.039 0.2628 -0.5908 -0.8932 33353TIP3 H156633 1.845 4.606 9.997 1.5585 -0.3698 0.3684 33353TIP3 H256634 1.786 4.646 10.130 1.5440 1.4661 -0.1723 33354TIP3 OH256635 1.526 2.926 8.544 -0.0382 0.1102 -0.0556 33354TIP3 H156636 1.480 2.885 8.471 1.1873 0.7528 -1.2485 33354TIP3 H256637 1.619 2.923 8.519 0.4404 0.2434 1.5363 33355TIP3 OH256638 11.389 5.997 10.702 -0.7120 -0.0478 -1.1313 33355TIP3 H156639 11.375 6.090 10.687 0.0809 0.0262 -1.4166 33355TIP3 H256640 11.311 5.969 10.752 -0.3037 1.0540 0.1803 33356TIP3 OH256641 6.994 3.459 5.151 0.6313 -0.2965 -0.6569 33356TIP3 H156642 7.047 3.490 5.224 3.4142 0.3085 -2.7372 33356TIP3 H256643 7.016 3.366 5.143 -1.6158 -1.0302 0.7087 33357TIP3 OH256644 0.978 0.979 10.043 -0.4836 -0.2510 -0.0571 33357TIP3 H156645 1.045 1.035 10.004 2.0987 -3.1869 -0.2160 33357TIP3 H256646 0.976 1.005 10.135 1.2967 -0.4327 0.0652 33358TIP3 OH256647 4.281 8.308 3.086 -0.4459 0.4768 -0.2627 33358TIP3 H156648 4.241 8.338 3.004 -1.5325 0.8269 0.3777 33358TIP3 H256649 4.230 8.350 3.155 -0.3555 -0.8005 0.6252 33359TIP3 OH256650 6.888 0.238 3.417 0.0040 -0.0481 -0.8053 33359TIP3 H156651 6.963 0.297 3.406 -0.8542 0.9105 -1.7487 33359TIP3 H256652 6.882 0.225 3.512 -0.1037 1.8502 -0.5120 33360TIP3 OH256653 11.230 0.055 1.902 0.4517 0.0632 -0.3055 33360TIP3 H156654 11.175 -0.015 1.939 -1.2139 1.0664 -0.7388 33360TIP3 H256655 11.184 0.082 1.822 0.2979 2.4799 0.4951 33361TIP3 OH256656 2.794 8.620 1.161 -0.0744 -0.0751 0.2283 33361TIP3 H156657 2.774 8.596 1.251 -0.9887 -0.1244 0.0247 33361TIP3 H256658 2.763 8.710 1.151 1.6879 0.5947 0.4650 33362TIP3 OH256659 0.863 9.491 0.263 1.0806 0.1651 -0.5407 33362TIP3 H156660 0.908 9.483 0.347 0.1317 0.6033 0.0229 33362TIP3 H256661 0.844 9.401 0.238 -0.7522 0.0864 0.9139 33363TIP3 OH256662 8.732 7.993 9.412 -1.1187 0.6421 -0.3102 33363TIP3 H156663 8.816 8.007 9.457 -0.0679 -0.7723 -1.7186 33363TIP3 H256664 8.705 8.081 9.385 0.3749 1.0613 -0.5705 33364TIP3 OH256665 9.692 2.177 0.232 -0.1559 0.0681 0.5408 33364TIP3 H156666 9.756 2.144 0.295 3.3153 1.3448 -1.9858 33364TIP3 H256667 9.635 2.235 0.282 2.1190 0.6621 2.6198 33365TIP3 OH256668 0.544 5.219 12.480 0.0106 0.2187 -0.2675 33365TIP3 H156669 0.457 5.226 12.440 -0.1429 -2.1255 -0.4988 33365TIP3 H256670 0.602 5.195 12.408 -0.1910 -3.5800 0.5913 33366TIP3 OH256671 2.166 6.150 0.750 0.4000 -0.7210 -0.5133 33366TIP3 H156672 2.080 6.164 0.711 -0.3907 2.0380 1.8489 33366TIP3 H256673 2.158 6.070 0.801 -1.2773 0.1625 0.7132 33367TIP3 OH256674 1.972 1.582 1.031 -0.1999 -0.0677 0.8971 33367TIP3 H156675 1.910 1.519 0.995 0.1583 0.8099 -1.4121 33367TIP3 H256676 2.050 1.530 1.050 0.5805 -0.2699 -2.2189 33368TIP3 OH256677 2.253 8.609 7.716 0.1255 -0.6071 -0.2935 33368TIP3 H156678 2.194 8.539 7.746 -0.2715 -0.1147 0.0953 33368TIP3 H256679 2.195 8.673 7.676 0.3788 -0.0708 0.1767 33369TIP3 OH256680 5.474 3.136 2.518 -0.3107 0.3033 0.1138 33369TIP3 H156681 5.545 3.182 2.473 1.0387 -1.8154 -0.0584 33369TIP3 H256682 5.500 3.138 2.611 1.3971 -2.5495 -0.1678 33370TIP3 OH256683 8.450 3.541 12.830 -0.3354 -0.4867 -0.8365 33370TIP3 H156684 8.523 3.592 12.795 0.0606 0.5077 1.2649 33370TIP3 H256685 8.484 3.503 12.911 -1.7093 -1.1869 -0.5652 33371TIP3 OH256686 11.920 8.050 0.374 0.1966 -0.3158 0.0773 33371TIP3 H156687 11.976 8.018 0.445 -0.1009 -0.9105 0.0561 33371TIP3 H256688 11.851 7.984 0.367 -1.2981 1.0948 1.0095 33372TIP3 OH256689 2.161 11.079 8.526 -0.0593 0.1694 0.1728 33372TIP3 H156690 2.227 11.068 8.457 -0.5635 -0.6081 -0.1983 33372TIP3 H256691 2.161 10.996 8.572 -0.1684 0.4747 0.7318 33373TIP3 OH256692 5.453 4.016 3.550 0.2176 -0.0188 0.0019 33373TIP3 H156693 5.496 4.075 3.488 -0.3057 -1.0078 -1.3536 33373TIP3 H256694 5.522 3.955 3.577 0.5174 0.5886 0.6439 33374TIP3 OH256695 7.587 4.365 12.094 0.1313 0.6550 1.3107 33374TIP3 H156696 7.643 4.291 12.071 -0.3875 0.8965 -1.0475 33374TIP3 H256697 7.581 4.363 12.189 0.3574 -2.1689 1.3428 33375TIP3 OH256698 7.011 5.299 12.669 -0.0282 -0.2414 0.2377 33375TIP3 H156699 6.944 5.307 12.600 -0.6958 -0.2997 0.8737 33375TIP3 H256700 7.031 5.205 12.672 1.6270 -0.0092 -1.3794 33376TIP3 OH256701 7.561 9.727 11.434 -0.2951 -0.1952 0.1363 33376TIP3 H156702 7.528 9.643 11.403 1.4002 -0.5493 -0.7785 33376TIP3 H256703 7.655 9.725 11.417 -0.3643 2.3566 -1.0577 33377TIP3 OH256704 10.746 5.911 3.868 -0.1360 0.2825 -0.7004 33377TIP3 H156705 10.755 5.821 3.900 0.7381 0.3435 -0.7696 33377TIP3 H256706 10.664 5.941 3.906 -1.1151 -0.9678 -1.6995 33378TIP3 OH256707 8.275 0.744 0.376 -0.1496 -0.0774 -0.0672 33378TIP3 H156708 8.324 0.671 0.339 1.3759 0.8667 -0.0044 33378TIP3 H256709 8.341 0.799 0.418 -1.7425 -1.1880 4.4181 33379TIP3 OH256710 9.440 2.384 11.258 -0.4845 0.1802 -0.7923 33379TIP3 H156711 9.476 2.466 11.289 0.0094 -1.0065 2.0448 33379TIP3 H256712 9.348 2.403 11.240 0.4258 2.2302 -4.1671 33380TIP3 OH256713 8.105 4.461 10.072 -0.7889 -0.2564 -0.4146 33380TIP3 H156714 8.123 4.555 10.077 -0.4130 -0.3713 0.6797 33380TIP3 H256715 8.075 4.448 9.982 -0.7063 0.8824 -0.6348 33381TIP3 OH256716 0.734 5.502 9.907 -0.1747 0.1750 0.2352 33381TIP3 H156717 0.726 5.505 10.002 -2.2336 -0.4243 0.1346 33381TIP3 H256718 0.644 5.489 9.876 0.3697 0.9914 -1.8221 33382TIP3 OH256719 9.940 2.738 2.982 0.3281 0.2859 -0.4725 33382TIP3 H156720 9.905 2.750 2.893 1.0184 -1.0669 -0.9502 33382TIP3 H256721 9.897 2.659 3.014 -0.3859 1.0983 0.6674 33383TIP3 OH256722 8.846 8.265 0.944 -0.4117 -0.3377 0.5259 33383TIP3 H156723 8.840 8.267 1.040 -1.0275 -0.9184 0.5145 33383TIP3 H256724 8.938 8.278 0.925 -0.1537 -1.0451 1.2391 33384TIP3 OH256725 8.014 5.711 12.767 -0.7718 0.4371 0.0556 33384TIP3 H156726 7.920 5.699 12.760 -1.0053 -0.2381 2.9332 33384TIP3 H256727 8.036 5.678 12.854 2.9147 -4.1240 -2.1524 33385TIP3 OH256728 1.143 7.263 8.723 -0.0965 0.6116 0.0532 33385TIP3 H156729 1.118 7.241 8.633 -0.5148 0.9221 0.0899 33385TIP3 H256730 1.095 7.201 8.777 0.1580 0.4227 0.0598 33386TIP3 OH256731 7.660 11.733 8.683 0.1354 -0.3904 -0.0341 33386TIP3 H156732 7.726 11.701 8.622 -0.0576 1.8681 -1.5260 33386TIP3 H256733 7.705 11.737 8.767 1.3404 -0.6080 -0.6510 33387TIP3 OH256734 9.459 3.667 1.643 -0.3920 0.0027 -0.0496 33387TIP3 H156735 9.533 3.710 1.686 -1.3595 0.0587 1.6585 33387TIP3 H256736 9.488 3.577 1.629 0.0862 0.0875 0.3702 33388TIP3 OH256737 2.167 9.409 12.273 -0.0819 0.3151 0.1506 33388TIP3 H156738 2.230 9.477 12.297 0.3887 -0.0146 -0.1298 33388TIP3 H256739 2.083 9.454 12.270 -0.1630 0.4171 2.2553 33389TIP3 OH256740 1.617 0.747 9.075 -0.3256 -0.2810 -0.7122 33389TIP3 H156741 1.612 0.665 9.124 0.1032 0.1584 0.0727 33389TIP3 H256742 1.645 0.721 8.987 1.2826 -0.8349 -0.0594 33390TIP3 OH256743 1.711 5.339 9.486 -0.2196 -0.0118 0.5415 33390TIP3 H156744 1.755 5.424 9.480 1.5136 -0.7553 1.8404 33390TIP3 H256745 1.618 5.360 9.487 0.0213 1.6656 -1.9977 33391TIP3 OH256746 0.313 10.540 11.312 0.7593 0.2780 -0.2895 33391TIP3 H156747 0.235 10.574 11.268 -0.6325 0.4316 2.1284 33391TIP3 H256748 0.333 10.605 11.379 1.5292 -0.8973 0.6696 33392TIP3 OH256749 1.537 1.347 12.490 0.1195 -0.1377 -0.6779 33392TIP3 H156750 1.563 1.436 12.468 2.9452 -1.5184 -3.9035 33392TIP3 H256751 1.580 1.328 12.573 1.2526 0.8279 -1.0233 33393TIP3 OH256752 2.882 7.250 3.900 0.4479 -0.0903 0.0676 33393TIP3 H156753 2.925 7.170 3.873 2.4404 1.0004 -0.1526 33393TIP3 H256754 2.943 7.292 3.960 0.0698 1.8694 -0.8143 33394TIP3 OH256755 2.326 4.553 8.334 0.0332 0.7603 -0.6108 33394TIP3 H156756 2.313 4.458 8.342 -0.1696 0.8801 0.6555 33394TIP3 H256757 2.352 4.581 8.422 -0.1816 1.9242 -0.9082 33395TIP3 OH256758 4.253 2.186 8.783 -0.2750 0.3391 0.0841 33395TIP3 H156759 4.224 2.257 8.840 -0.5068 0.5415 -0.2780 33395TIP3 H256760 4.311 2.133 8.837 0.1467 0.9803 0.2752 33396TIP3 OH256761 8.002 8.471 9.429 -0.4146 -0.2049 0.2229 33396TIP3 H156762 7.995 8.412 9.354 -1.6934 0.2879 -0.0641 33396TIP3 H256763 7.946 8.431 9.496 -3.1561 1.7305 -0.7178 33397TIP3 OH256764 1.600 7.791 12.735 0.1443 0.1627 0.0287 33397TIP3 H156765 1.659 7.857 12.770 0.9262 -1.3089 1.6586 33397TIP3 H256766 1.547 7.838 12.671 0.9773 2.2371 0.7632 33398TIP3 OH256767 11.504 7.151 11.593 0.4565 0.1880 -0.3178 33398TIP3 H156768 11.525 7.117 11.506 0.8536 -2.0595 0.5924 33398TIP3 H256769 11.587 7.146 11.641 -0.5361 -2.4984 1.3467 33399TIP3 OH256770 9.402 8.950 2.817 -0.0222 -0.2804 -0.4867 33399TIP3 H156771 9.406 8.971 2.724 -0.5486 -1.6189 -0.8352 33399TIP3 H256772 9.308 8.941 2.835 0.0723 0.0262 0.1933 33400TIP3 OH256773 0.795 9.643 9.798 0.8028 -0.1971 0.3473 33400TIP3 H156774 0.767 9.620 9.887 -3.2600 1.7523 -0.1502 33400TIP3 H256775 0.777 9.565 9.746 0.3222 -0.3895 0.7875 33401TIP3 OH256776 10.009 3.731 0.405 0.0671 0.1781 -0.2859 33401TIP3 H156777 10.029 3.736 0.311 -3.1496 -0.0060 -1.0887 33401TIP3 H256778 9.959 3.811 0.424 -0.8355 -0.6132 0.8255 33402TIP3 OH256779 6.288 9.145 8.993 0.1356 -0.2292 0.5069 33402TIP3 H156780 6.337 9.225 9.014 0.8085 -0.4053 -0.3159 33402TIP3 H256781 6.237 9.167 8.915 -0.8672 -0.1505 1.1689 33403TIP3 OH256782 3.257 7.223 1.079 0.0591 0.4102 0.2247 33403TIP3 H156783 3.226 7.266 0.998 -0.0878 -0.6355 -0.2918 33403TIP3 H256784 3.187 7.239 1.142 -0.6115 -0.1630 -0.3441 33404TIP3 OH256785 3.203 2.684 12.917 0.3076 -0.0658 0.1492 33404TIP3 H156786 3.120 2.694 12.871 0.4820 -0.7226 -0.3159 33404TIP3 H256787 3.232 2.596 12.896 1.0299 0.0884 0.4692 33405TIP3 OH256788 2.721 3.255 3.330 0.0024 0.3471 0.3013 33405TIP3 H156789 2.681 3.181 3.285 2.2358 -1.2434 0.7534 33405TIP3 H256790 2.662 3.274 3.403 -1.0526 -0.3961 -0.3365 33406TIP3 OH256791 6.718 10.172 11.751 -0.2960 0.6024 -0.0742 33406TIP3 H156792 6.776 10.125 11.811 1.0238 1.5072 -0.5868 33406TIP3 H256793 6.709 10.114 11.675 1.8067 1.3399 -0.9671 33407TIP3 OH256794 9.761 4.570 2.759 0.5104 -0.1995 0.8453 33407TIP3 H156795 9.696 4.603 2.697 -0.5272 -2.5972 0.5624 33407TIP3 H256796 9.728 4.600 2.844 -0.4682 -0.5521 0.6119 33408TIP3 OH256797 9.036 11.023 1.090 0.5715 0.3766 0.3209 33408TIP3 H156798 9.057 10.930 1.077 -0.0515 0.4010 -0.9971 33408TIP3 H256799 8.962 11.039 1.032 1.2086 1.9015 -0.1174 33409TIP3 OH256800 6.916 7.791 2.497 -0.0438 -0.3657 0.6401 33409TIP3 H156801 6.929 7.827 2.409 3.5171 0.0587 1.2022 33409TIP3 H256802 6.883 7.702 2.482 1.5673 -0.7125 -1.2128 33410TIP3 OH256803 10.270 8.245 8.914 0.0982 0.7413 0.1011 33410TIP3 H156804 10.186 8.220 8.875 0.1069 0.0712 0.5031 33410TIP3 H256805 10.246 8.290 8.995 0.1187 1.0904 -0.0802 33411TIP3 OH256806 7.701 4.964 1.393 -0.7133 0.5975 -0.0363 33411TIP3 H156807 7.796 4.973 1.388 -0.5477 -0.3976 0.8990 33411TIP3 H256808 7.682 4.882 1.347 -1.0567 0.5437 0.1951 33412TIP3 OH256809 0.592 10.041 3.228 0.4289 0.7216 -0.1166 33412TIP3 H156810 0.524 10.069 3.289 0.6683 2.0011 -0.4123 33412TIP3 H256811 0.576 10.092 3.149 1.6670 0.9658 -0.2259 33413TIP3 OH256812 11.052 8.319 12.106 0.6606 -0.2454 -0.2067 33413TIP3 H156813 11.031 8.227 12.126 1.8335 -0.5904 -0.5174 33413TIP3 H256814 11.097 8.351 12.184 0.6036 -0.0441 -0.2562 33414TIP3 OH256815 11.743 1.377 11.387 -0.2854 -0.0590 -0.1949 33414TIP3 H156816 11.754 1.317 11.461 1.4318 1.2873 0.7182 33414TIP3 H256817 11.676 1.438 11.416 -1.0509 -0.6900 -0.5849 33415TIP3 OH256818 3.579 9.053 11.295 -0.0494 -0.0277 -0.5197 33415TIP3 H156819 3.638 9.009 11.234 0.6514 -0.3119 0.3310 33415TIP3 H256820 3.596 9.146 11.281 0.6367 -0.1075 -0.2606 33416TIP3 OH256821 6.586 9.898 1.087 0.1165 0.3120 0.1613 33416TIP3 H156822 6.646 9.841 1.038 -0.7695 0.7393 -1.4782 33416TIP3 H256823 6.510 9.843 1.105 0.4678 0.1314 1.1975 33417TIP3 OH256824 3.667 10.509 3.967 -0.0160 0.3009 -0.1442 33417TIP3 H156825 3.583 10.555 3.959 0.5525 1.1460 -1.6346 33417TIP3 H256826 3.652 10.425 3.922 -0.3466 -0.0103 0.5167 33418TIP3 OH256827 6.469 1.080 1.632 -0.1677 0.1376 -0.3244 33418TIP3 H156828 6.450 1.147 1.698 -1.1818 1.7007 -2.0923 33418TIP3 H256829 6.551 1.040 1.661 -0.6999 0.5614 1.9862 33419TIP3 OH256830 3.236 5.309 12.614 0.3758 0.0671 -0.1956 33419TIP3 H156831 3.192 5.309 12.699 0.1353 0.3239 -0.3197 33419TIP3 H256832 3.249 5.401 12.594 1.6301 -0.0154 0.1773 33420TIP3 OH256833 8.275 10.042 10.802 0.7046 0.3793 -0.0287 33420TIP3 H156834 8.217 10.117 10.794 -3.3284 -2.5636 -1.7781 33420TIP3 H256835 8.266 10.013 10.892 0.7747 0.9111 0.1493 33421TIP3 OH256836 8.064 5.429 1.895 0.5904 -0.5100 0.1975 33421TIP3 H156837 8.097 5.339 1.894 -2.1751 -1.7673 3.0542 33421TIP3 H256838 8.046 5.446 1.987 -2.8602 1.3727 -0.6559 33422TIP3 OH256839 9.665 8.394 3.481 -0.3548 0.2004 0.3315 33422TIP3 H156840 9.587 8.441 3.453 -1.8073 -1.3710 1.5707 33422TIP3 H256841 9.708 8.368 3.399 -1.2132 0.9238 -0.3687 33423TIP3 OH256842 4.805 5.134 2.442 0.1293 0.4126 0.0385 33423TIP3 H156843 4.723 5.096 2.476 0.2378 0.3544 0.2350 33423TIP3 H256844 4.801 5.118 2.348 0.5093 -0.7436 0.2062 33424TIP3 OH256845 1.859 5.367 10.618 -0.1346 0.0185 0.1741 33424TIP3 H156846 1.831 5.413 10.539 -0.3152 -0.6496 -0.1528 33424TIP3 H256847 1.921 5.301 10.587 -0.7066 -0.6811 0.5098 33425TIP3 OH256848 1.459 7.654 3.910 -0.6011 -0.5703 0.3764 33425TIP3 H156849 1.529 7.692 3.964 0.9231 -1.6655 -0.7568 33425TIP3 H256850 1.388 7.717 3.916 1.4087 1.9864 -0.5435 33426TIP3 OH256851 10.034 3.780 2.926 0.1758 0.0457 0.3858 33426TIP3 H156852 10.087 3.701 2.931 0.6713 0.4069 0.9380 33426TIP3 H256853 10.093 3.848 2.895 -0.5286 -0.0311 -1.2292 33427TIP3 OH256854 9.496 5.963 2.850 0.0064 0.3039 0.3623 33427TIP3 H156855 9.438 6.017 2.796 -1.5528 0.1572 1.8152 33427TIP3 H256856 9.445 5.884 2.869 1.8913 -1.3245 -0.9226 33428TIP3 OH256857 7.728 3.232 11.393 -0.6251 0.3363 -0.2335 33428TIP3 H156858 7.780 3.309 11.416 -1.9508 1.0261 0.5350 33428TIP3 H256859 7.712 3.241 11.299 -0.0774 0.5573 -0.3068 33429TIP3 OH256860 7.492 1.287 8.465 -0.4015 -0.1739 0.3793 33429TIP3 H156861 7.500 1.276 8.559 0.7583 -0.4126 0.2611 33429TIP3 H256862 7.496 1.199 8.429 1.9776 0.0668 -0.0735 33430TIP3 OH256863 9.903 11.682 0.471 0.0853 -0.2006 0.3507 33430TIP3 H156864 9.986 11.701 0.428 0.7433 0.4205 1.8317 33430TIP3 H256865 9.841 11.671 0.398 1.0084 1.3888 -0.7544 33431TIP3 OH256866 7.538 10.935 10.876 -0.3851 0.1790 0.0687 33431TIP3 H156867 7.462 10.904 10.827 -0.2331 0.3966 -0.3028 33431TIP3 H256868 7.513 10.923 10.968 -0.6392 -0.2915 -0.0601 33432TIP3 OH256869 7.122 9.169 12.217 0.0203 0.2631 -0.0293 33432TIP3 H156870 7.055 9.105 12.240 -0.0614 0.3068 -0.1418 33432TIP3 H256871 7.184 9.121 12.163 0.8554 -0.1570 1.2553 33433TIP3 OH256872 4.483 8.333 10.448 0.1834 0.3784 -0.2591 33433TIP3 H156873 4.457 8.422 10.426 1.4523 1.1329 1.0785 33433TIP3 H256874 4.578 8.336 10.450 0.2227 -0.3760 2.0673 33434TIP3 OH256875 8.897 6.593 12.592 0.6167 -0.4805 -0.3828 33434TIP3 H156876 8.988 6.566 12.604 0.9083 0.9093 0.9828 33434TIP3 H256877 8.859 6.590 12.680 -0.2752 0.1794 -0.7229 33435TIP3 OH256878 1.242 4.944 1.279 0.0770 0.6341 0.0016 33435TIP3 H156879 1.180 4.917 1.210 0.1946 -1.9905 0.7951 33435TIP3 H256880 1.309 4.995 1.233 -0.8219 0.5311 -1.4858 33436TIP3 OH256881 1.962 0.926 12.514 0.7047 -0.2863 -0.0925 33436TIP3 H156882 2.019 1.002 12.504 0.4052 0.0986 0.9730 33436TIP3 H256883 2.020 0.857 12.545 0.8259 -0.2589 -0.2577 33437TIP3 OH256884 0.793 0.251 2.445 0.1055 -0.2747 -0.1142 33437TIP3 H156885 0.860 0.242 2.512 -1.2396 1.0206 1.5023 33437TIP3 H256886 0.721 0.195 2.474 -1.4303 2.0541 0.8856 33438TIP3 OH256887 8.707 10.159 3.622 0.2727 -0.4773 -0.4438 33438TIP3 H156888 8.628 10.134 3.671 0.0831 1.1888 0.1583 33438TIP3 H256889 8.769 10.186 3.690 -0.2338 2.5713 -1.0529 33439TIP3 OH256890 3.106 0.451 10.692 -0.0192 -0.3659 -0.4444 33439TIP3 H156891 3.189 0.421 10.729 -0.4375 -1.5087 -0.4097 33439TIP3 H256892 3.131 0.497 10.612 0.6361 -0.8769 -0.5371 33440TIP3 OH256893 5.893 6.510 0.034 -0.2835 -0.2411 0.5267 33440TIP3 H156894 5.890 6.444 -0.035 0.6816 -0.2487 0.4857 33440TIP3 H256895 5.986 6.522 0.052 -0.5007 0.2126 1.3960 33441TIP3 OH256896 10.667 7.236 9.052 0.5950 0.1437 -0.2061 33441TIP3 H156897 10.696 7.260 8.964 -1.3649 0.4893 -0.8184 33441TIP3 H256898 10.733 7.175 9.083 2.2151 1.3044 -1.2405 33442TIP3 OH256899 5.715 0.580 12.070 0.3392 -0.0409 -0.0541 33442TIP3 H156900 5.692 0.563 12.161 1.0460 0.2391 0.1876 33442TIP3 H256901 5.666 0.659 12.047 0.2819 -0.0204 0.1400 33443TIP3 OH256902 2.760 5.015 9.039 0.3538 -0.1246 0.4293 33443TIP3 H156903 2.751 5.082 8.971 2.3327 1.6882 1.8152 33443TIP3 H256904 2.798 4.940 8.993 -1.6184 -0.2560 -1.1092 33444TIP3 OH256905 11.554 2.036 11.141 -0.6229 -0.0365 -0.0576 33444TIP3 H156906 11.504 2.116 11.129 -0.5515 0.0928 0.4753 33444TIP3 H256907 11.587 2.041 11.231 0.1240 -0.2407 -0.3115 33445TIP3 OH256908 8.618 0.601 12.488 -0.2255 0.2886 -0.8447 33445TIP3 H156909 8.688 0.550 12.445 2.3328 -0.2310 3.3559 33445TIP3 H256910 8.640 0.692 12.468 -0.7378 0.0373 -2.7485 33446TIP3 OH256911 4.074 10.670 2.736 0.1033 0.2404 -0.7169 33446TIP3 H156912 4.108 10.736 2.796 -1.7061 0.6634 -0.0822 33446TIP3 H256913 4.125 10.682 2.656 1.8209 0.3998 0.3581 33447TIP3 OH256914 9.860 6.633 0.706 0.1217 -0.3461 -0.2004 33447TIP3 H156915 9.913 6.555 0.722 -0.5444 -0.6538 0.5311 33447TIP3 H256916 9.803 6.639 0.782 -2.1546 -1.0448 -1.7604 33448TIP3 OH256917 1.817 5.409 8.164 0.0335 0.1788 0.0323 33448TIP3 H156918 1.784 5.355 8.092 -1.2041 2.0016 -0.8745 33448TIP3 H256919 1.908 5.429 8.140 0.8463 -2.2193 0.8882 33449TIP3 OH256920 5.124 8.796 2.919 0.1053 -0.5414 0.5564 33449TIP3 H156921 5.175 8.749 2.853 -0.4055 -0.4928 0.1215 33449TIP3 H256922 5.078 8.727 2.968 1.5196 -0.6855 1.7744 33450TIP3 OH256923 2.614 5.620 8.601 0.5009 0.7164 -0.0188 33450TIP3 H156924 2.705 5.637 8.578 0.5819 -0.7179 -0.9225 33450TIP3 H256925 2.564 5.646 8.524 0.4446 -1.0538 -0.6198 33451TIP3 OH256926 11.878 2.908 2.280 -0.5419 -0.4743 0.5705 33451TIP3 H156927 11.826 2.941 2.207 -0.7934 0.9915 1.3712 33451TIP3 H256928 11.814 2.887 2.348 -0.3273 -2.0130 0.3348 33452TIP3 OH256929 8.499 9.941 10.986 0.5510 0.0721 0.5042 33452TIP3 H156930 8.406 9.922 11.000 0.3818 1.0125 0.7136 33452TIP3 H256931 8.527 9.984 11.066 0.4284 2.4103 -0.6448 33453TIP3 OH256932 1.043 10.081 1.202 0.3476 -0.4386 0.6202 33453TIP3 H156933 1.107 10.072 1.273 0.6870 -1.4460 0.1977 33453TIP3 H256934 0.981 10.146 1.235 1.1181 -0.0655 1.3823 33454TIP3 OH256935 3.045 3.959 8.824 0.1866 -0.6955 -0.1909 33454TIP3 H156936 3.130 3.996 8.845 0.2075 -0.4436 -0.7089 33454TIP3 H256937 3.056 3.918 8.739 0.0146 -1.4238 0.1256 33455TIP3 OH256938 8.568 9.679 7.856 -0.2863 0.0604 -0.3659 33455TIP3 H156939 8.654 9.643 7.878 -0.8154 -1.0835 -0.0798 33455TIP3 H256940 8.570 9.692 7.761 -0.0414 -0.6797 -0.4695 33456TIP3 OH256941 7.695 1.408 8.245 -0.4750 0.7468 0.0272 33456TIP3 H156942 7.774 1.385 8.197 -0.4608 -0.5318 0.6318 33456TIP3 H256943 7.710 1.498 8.274 0.9452 0.3746 0.5164 33457TIP3 OH256944 5.766 8.686 11.666 0.5504 -0.2197 -0.2355 33457TIP3 H156945 5.699 8.713 11.604 0.7895 -1.0555 -0.8793 33457TIP3 H256946 5.844 8.735 11.639 0.0137 1.4513 1.0749 33458TIP3 OH256947 4.625 9.953 4.614 -0.1947 0.2389 0.7925 33458TIP3 H156948 4.559 10.022 4.608 -0.6479 -0.0374 2.0788 33458TIP3 H256949 4.699 9.995 4.658 1.3957 1.1253 -2.4374 33459TIP3 OH256950 4.569 2.179 11.190 0.2589 0.6070 -0.1278 33459TIP3 H156951 4.477 2.197 11.209 0.3101 0.3883 0.3402 33459TIP3 H256952 4.597 2.121 11.261 1.1390 1.7710 0.5015 33460TIP3 OH256953 10.010 11.600 1.931 0.5666 0.5220 0.3866 33460TIP3 H156954 9.929 11.568 1.969 1.0037 -2.0915 -0.6659 33460TIP3 H256955 10.004 11.575 1.839 3.3618 -1.6610 0.6698 33461TIP3 OH256956 8.747 9.561 0.065 0.0758 -0.0741 0.6668 33461TIP3 H156957 8.720 9.615 0.140 -1.2476 -1.1730 1.0220 33461TIP3 H256958 8.773 9.625 -0.001 0.2324 0.9547 1.6777 33462TIP3 OH256959 2.462 9.007 9.481 -0.2898 0.2031 0.5478 33462TIP3 H156960 2.434 9.075 9.419 -2.6505 1.0588 2.3591 33462TIP3 H256961 2.392 9.005 9.546 1.0846 -2.0666 2.0894 33463TIP3 OH256962 8.733 7.760 10.828 0.5923 0.0075 0.9108 33463TIP3 H156963 8.769 7.672 10.820 0.4640 -0.0438 0.8980 33463TIP3 H256964 8.791 7.804 10.891 -0.4156 -0.6564 2.3636 33464TIP3 OH256965 5.840 1.546 4.295 0.4577 -0.2159 0.1507 33464TIP3 H156966 5.874 1.632 4.322 0.4900 -0.1361 -0.1397 33464TIP3 H256967 5.799 1.511 4.374 -0.6847 0.6096 -0.0407 33465TIP3 OH256968 11.374 1.716 10.110 0.1595 -0.0547 0.6491 33465TIP3 H156969 11.355 1.640 10.166 0.9367 -1.1376 -0.5147 33465TIP3 H256970 11.300 1.721 10.050 0.4767 -0.3665 0.2300 33466TIP3 OH256971 0.511 3.448 10.472 0.0510 -0.3663 -0.0163 33466TIP3 H156972 0.572 3.455 10.546 0.3568 1.6383 -0.4174 33466TIP3 H256973 0.552 3.383 10.414 -0.4988 -2.4426 1.7945 33467TIP3 OH256974 0.377 11.336 1.622 -0.0237 -0.4992 -0.0186 33467TIP3 H156975 0.370 11.323 1.528 1.7130 -0.0989 -0.2376 33467TIP3 H256976 0.370 11.248 1.659 0.9855 -0.8765 -0.6702 33468TIP3 OH256977 1.077 9.990 12.401 -0.1162 -0.1379 -1.0494 33468TIP3 H156978 0.996 9.946 12.425 -0.2279 0.5255 -0.1485 33468TIP3 H256979 1.054 10.042 12.324 -0.4251 -0.3162 -1.0768 33469TIP3 OH256980 5.776 1.089 10.059 0.0305 -0.3532 0.3539 33469TIP3 H156981 5.805 1.154 10.123 1.1082 -1.8500 1.4710 33469TIP3 H256982 5.724 1.027 10.110 -2.2518 0.3694 -0.9736 33470TIP3 OH256983 10.859 4.708 10.254 -0.2606 -0.7125 -0.3169 33470TIP3 H156984 10.889 4.629 10.300 -0.5345 -0.2271 0.7272 33470TIP3 H256985 10.912 4.779 10.292 -0.0189 -0.3842 -1.2428 33471TIP3 OH256986 0.406 9.407 2.618 0.1307 -0.4526 0.0753 33471TIP3 H156987 0.447 9.385 2.534 0.1000 -0.6148 0.1027 33471TIP3 H256988 0.335 9.467 2.596 0.1737 -0.4328 -0.0075 33472TIP3 OH256989 11.816 8.647 0.063 0.4682 0.0751 -0.0639 33472TIP3 H156990 11.871 8.652 -0.015 0.4776 -0.2283 -0.0815 33472TIP3 H256991 11.832 8.729 0.110 0.0235 0.5167 -0.6669 33473TIP3 OH256992 1.999 1.920 3.234 0.3157 0.2277 0.4198 33473TIP3 H156993 2.012 1.839 3.184 1.5549 0.8712 -0.3638 33473TIP3 H256994 1.936 1.897 3.302 1.6897 -1.7746 1.0982 33474TIP3 OH256995 5.366 8.605 9.018 -0.5666 -0.4289 -0.0415 33474TIP3 H156996 5.438 8.656 8.981 0.2520 -1.1412 0.5286 33474TIP3 H256997 5.308 8.588 8.943 1.8648 -3.2124 -1.5073 33475TIP3 OH256998 11.575 8.638 12.008 0.1657 -0.2287 0.4727 33475TIP3 H156999 11.581 8.730 11.983 0.0072 -0.3516 -0.0280 33475TIP3 H257000 11.520 8.598 11.941 3.7172 -1.6146 -1.9450 33476TIP3 OH257001 9.647 1.412 0.381 -0.2577 0.1334 0.3622 33476TIP3 H157002 9.633 1.342 0.318 1.6758 -1.9697 2.0853 33476TIP3 H257003 9.576 1.403 0.444 -0.1656 -0.0969 0.4322 33477TIP3 OH257004 10.476 11.884 10.737 -0.2345 -0.5252 -0.0754 33477TIP3 H157005 10.468 11.954 10.802 -0.8711 0.2594 -0.9651 33477TIP3 H257006 10.570 11.868 10.730 0.3340 2.6696 -2.2864 33478TIP3 OH257007 8.327 1.718 2.244 0.4262 0.4600 -0.6725 33478TIP3 H157008 8.360 1.804 2.218 0.2916 0.2809 -1.4343 33478TIP3 H257009 8.337 1.663 2.167 0.9800 -0.3547 -0.0424 33479TIP3 OH257010 10.091 9.018 10.025 0.2806 -0.3606 -0.0639 33479TIP3 H157011 10.015 8.983 9.979 -0.1685 -1.5604 1.5003 33479TIP3 H257012 10.164 9.004 9.964 -0.1257 -2.7456 -0.1024 33480TIP3 OH257013 11.892 1.294 8.760 -0.5893 0.6323 -0.1896 33480TIP3 H157014 11.847 1.320 8.680 0.0782 -0.0794 -0.8129 33480TIP3 H257015 11.976 1.339 8.756 -0.4570 0.4055 -0.0204 33481TIP3 OH257016 6.508 4.106 3.782 0.0932 0.2650 -0.4167 33481TIP3 H157017 6.522 4.199 3.797 0.7221 -0.0114 0.8728 33481TIP3 H257018 6.478 4.073 3.867 -0.9659 -0.5525 -1.0960 33482TIP3 OH257019 9.458 3.948 8.567 0.0761 0.4979 0.0491 33482TIP3 H157020 9.465 4.028 8.515 2.7676 1.1652 1.2728 33482TIP3 H257021 9.515 3.885 8.522 0.1717 0.1692 0.6211 33483TIP3 OH257022 2.438 11.099 3.629 -0.1255 -0.3723 -0.0509 33483TIP3 H157023 2.436 11.004 3.618 -2.1891 -0.3688 -0.0414 33483TIP3 H257024 2.397 11.134 3.550 -4.0109 0.1836 1.9360 33484TIP3 OH257025 8.128 0.034 12.782 -0.1926 0.1296 -0.0441 33484TIP3 H157026 8.110 0.114 12.830 -1.4868 0.4783 -1.0430 33484TIP3 H257027 8.045 -0.013 12.781 0.8571 -1.9881 1.7827 33485TIP3 OH257028 10.759 11.238 11.570 0.5267 -0.1349 -0.3408 33485TIP3 H157029 10.764 11.300 11.497 -0.2765 -0.8636 -1.0327 33485TIP3 H257030 10.694 11.173 11.542 0.9944 -1.0194 0.5738 33486TIP3 OH257031 5.264 1.314 1.910 0.0517 -0.4433 -0.7679 33486TIP3 H157032 5.260 1.402 1.873 -1.3216 -0.6047 -1.0855 33486TIP3 H257033 5.332 1.270 1.860 0.4285 0.3055 -0.9224 33487TIP3 OH257034 2.520 6.164 2.900 0.9841 0.7712 -0.1016 33487TIP3 H157035 2.501 6.201 2.986 0.1920 2.8888 -1.1209 33487TIP3 H257036 2.582 6.225 2.861 -0.9707 1.6013 -2.1487 33488TIP3 OH257037 7.039 4.994 4.453 0.2047 0.3284 0.2614 33488TIP3 H157038 7.010 4.914 4.496 2.7153 -0.4973 0.5362 33488TIP3 H257039 6.962 5.023 4.404 -1.1808 -1.4750 1.2323 33489TIP3 OH257040 2.331 0.534 12.035 0.0385 0.2093 -0.0954 33489TIP3 H157041 2.254 0.543 12.091 -0.0937 0.5819 -0.3346 33489TIP3 H257042 2.365 0.623 12.027 1.4777 -0.1519 1.3813 33490TIP3 OH257043 4.333 1.797 11.580 0.3215 0.5281 0.5591 33490TIP3 H157044 4.258 1.811 11.638 0.4713 1.4353 0.5446 33490TIP3 H257045 4.402 1.762 11.638 -0.5721 -1.8921 0.2917 33491TIP3 OH257046 7.254 6.088 2.671 -0.5641 -0.0787 0.0907 33491TIP3 H157047 7.338 6.049 2.692 -0.8671 -0.8335 -0.0634 33491TIP3 H257048 7.196 6.014 2.656 -1.0827 0.4345 -0.5004 33492TIP3 OH257049 8.975 10.473 2.192 0.3736 -0.2081 0.3955 33492TIP3 H157050 8.911 10.430 2.249 0.6570 -0.6236 0.4036 33492TIP3 H257051 9.024 10.401 2.153 -0.7206 -0.0127 -1.4505 33493TIP3 OH257052 11.815 7.684 2.877 -0.4494 0.3439 -0.4567 33493TIP3 H157053 11.882 7.741 2.914 1.2705 -2.4668 1.1214 33493TIP3 H257054 11.735 7.707 2.924 0.4552 0.6764 0.9748 33494TIP3 OH257055 6.173 8.536 1.248 0.4467 0.4039 -0.2979 33494TIP3 H157056 6.195 8.628 1.267 -0.0918 0.5014 -0.1273 33494TIP3 H257057 6.236 8.510 1.182 0.3804 1.0110 -0.6087 33495TIP3 OH257058 7.466 2.448 0.127 0.2706 -0.6712 0.8042 33495TIP3 H157059 7.503 2.536 0.126 0.1659 -0.6243 1.0410 33495TIP3 H257060 7.444 2.432 0.219 1.8267 -1.5794 1.0629 33496TIP3 OH257061 8.862 0.695 3.661 -0.5121 -0.0637 0.0011 33496TIP3 H157062 8.897 0.779 3.689 0.2517 -0.6087 0.7499 33496TIP3 H257063 8.898 0.682 3.573 0.5342 -0.2412 0.4442 33497TIP3 OH257064 3.683 6.376 0.757 0.1628 -0.6929 0.6934 33497TIP3 H157065 3.719 6.365 0.668 1.5262 -0.5638 1.1989 33497TIP3 H257066 3.727 6.454 0.790 0.2593 -1.1829 1.7515 33498TIP3 OH257067 5.576 5.049 9.075 -0.4490 -0.8767 0.3481 33498TIP3 H157068 5.574 4.966 9.028 -0.3124 0.9266 -3.1747 33498TIP3 H257069 5.641 5.102 9.029 -2.4315 2.0858 0.6382 33499TIP3 OH257070 10.523 3.609 9.900 0.3189 0.1765 0.4705 33499TIP3 H157071 10.513 3.516 9.916 -0.3716 0.4060 1.4368 33499TIP3 H257072 10.447 3.632 9.845 1.0908 -0.0325 -0.7194 33500TIP3 OH257073 9.621 0.440 11.614 -0.6869 0.4662 0.4291 33500TIP3 H157074 9.708 0.475 11.629 -0.3735 0.2456 -0.8017 33500TIP3 H257075 9.591 0.482 11.533 -1.4520 0.0337 0.4749 33501TIP3 OH257076 5.797 1.348 4.062 -0.6614 -0.1843 0.0907 33501TIP3 H157077 5.761 1.416 4.119 0.7648 1.1507 -0.5229 33501TIP3 H257078 5.878 1.321 4.104 0.3542 0.7396 -1.1725 33502TIP3 OH257079 9.091 9.575 12.930 0.7422 0.0640 0.1324 33502TIP3 H157080 9.126 9.572 12.841 1.2106 -0.2490 0.3214 33502TIP3 H257081 9.053 9.662 12.938 1.3261 0.3525 -0.1423 33503TIP3 OH257082 7.378 1.785 10.685 -0.1842 0.2497 -0.2848 33503TIP3 H157083 7.393 1.754 10.596 -0.5735 0.8900 -0.5828 33503TIP3 H257084 7.289 1.757 10.705 -0.2330 0.4361 -0.2396 33504TIP3 OH257085 0.055 4.034 8.107 -0.3734 0.2766 -0.0559 33504TIP3 H157086 0.132 4.062 8.057 -0.5477 -0.2842 -0.6546 33504TIP3 H257087 -0.019 4.074 8.061 -0.3428 2.8297 1.8925 33505TIP3 OH257088 3.773 8.386 9.951 0.5045 0.3908 -0.3864 33505TIP3 H157089 3.724 8.327 9.894 2.9655 -2.2666 0.0616 33505TIP3 H257090 3.849 8.412 9.900 0.9418 0.8373 0.4685 33506TIP3 OH257091 8.269 5.285 3.749 -0.0326 -0.6771 0.6092 33506TIP3 H157092 8.349 5.336 3.734 -1.5461 2.0257 1.0365 33506TIP3 H257093 8.266 5.223 3.677 0.6157 1.6559 -1.5607 33507TIP3 OH257094 10.639 1.771 2.251 0.0853 0.0789 -0.6437 33507TIP3 H157095 10.613 1.818 2.330 -0.1328 -0.5099 -0.3604 33507TIP3 H257096 10.557 1.757 2.204 0.0047 -0.9195 -0.2235 33508TIP3 OH257097 4.284 7.598 3.316 -0.0821 0.2814 -0.3901 33508TIP3 H157098 4.264 7.581 3.224 -0.0444 0.3930 -0.4192 33508TIP3 H257099 4.205 7.640 3.350 -1.0240 -1.8435 0.2218 33509TIP3 OH257100 9.399 2.522 8.805 -0.4273 -0.3952 -0.6316 33509TIP3 H157101 9.342 2.592 8.774 -1.1324 -0.0377 1.3511 33509TIP3 H257102 9.419 2.545 8.895 2.0016 -1.0790 -0.9024 33510TIP3 OH257103 0.402 4.923 2.926 -0.2592 0.2382 0.2728 33510TIP3 H157104 0.359 5.007 2.912 -1.0285 0.0477 1.3389 33510TIP3 H257105 0.353 4.883 2.997 0.9560 -0.5118 0.7235 33511TIP3 OH257106 9.897 2.024 3.913 -0.7522 0.0546 0.4570 33511TIP3 H157107 9.901 1.930 3.932 -1.6634 -0.1066 -0.1015 33511TIP3 H257108 9.813 2.036 3.869 -0.2018 0.9794 -0.3684 33512TIP3 OH257109 9.894 3.766 11.917 -0.1642 0.4326 -0.0950 33512TIP3 H157110 9.871 3.765 12.010 1.5447 3.3844 0.4784 33512TIP3 H257111 9.981 3.726 11.913 -0.3935 -0.0445 -0.5275 33513TIP3 OH257112 7.194 7.655 0.724 -0.0717 0.1615 0.1574 33513TIP3 H157113 7.161 7.721 0.663 -1.4362 -0.3602 0.2954 33513TIP3 H257114 7.191 7.573 0.676 2.8500 0.3034 -0.4537 33514TIP3 OH257115 11.473 8.185 9.058 -0.3039 0.7755 0.0420 33514TIP3 H157116 11.542 8.127 9.090 -0.5826 0.7646 0.6412 33514TIP3 H257117 11.520 8.256 9.014 0.0416 0.1955 -0.5459 33515TIP3 OH257118 7.300 6.209 9.997 0.5998 -0.0087 0.7952 33515TIP3 H157119 7.336 6.288 9.957 -1.0509 0.2180 -0.3673 33515TIP3 H257120 7.311 6.222 10.091 0.8717 1.3429 0.5915 33516TIP3 OH257121 3.622 3.194 0.648 -0.3351 -0.7827 -0.9457 33516TIP3 H157122 3.566 3.262 0.611 0.3850 -0.0211 -0.6855 33516TIP3 H257123 3.688 3.243 0.699 -1.1636 -1.7746 1.1916 33517TIP3 OH257124 1.023 7.190 9.986 -0.5885 -0.1113 -0.4772 33517TIP3 H157125 1.113 7.158 9.974 -0.9127 -1.1170 -0.2949 33517TIP3 H257126 0.976 7.159 9.909 -0.4305 1.8264 -1.4213 33518TIP3 OH257127 1.488 5.640 11.396 -0.5280 0.5319 -0.0295 33518TIP3 H157128 1.521 5.637 11.485 -2.4958 1.9869 0.8315 33518TIP3 H257129 1.480 5.549 11.369 -0.2649 0.0573 1.4384 33519TIP3 OH257130 5.199 6.567 10.294 -0.4970 -0.5809 0.6208 33519TIP3 H157131 5.174 6.475 10.302 -1.8114 -0.2005 1.1736 33519TIP3 H257132 5.225 6.591 10.383 4.3692 -1.5617 -0.2361 33520TIP3 OH257133 7.107 2.892 11.417 -0.2538 0.0552 0.0021 33520TIP3 H157134 7.163 2.967 11.436 1.2103 -0.8931 -0.3555 33520TIP3 H257135 7.048 2.923 11.349 -0.4063 1.1954 0.6364 33521TIP3 OH257136 7.668 3.881 1.211 -0.0173 0.1438 -0.2991 33521TIP3 H157137 7.714 3.866 1.128 -2.3596 -2.2725 -1.3068 33521TIP3 H257138 7.591 3.932 1.187 -0.4581 -0.1560 0.4481 33522TIP3 OH257139 2.601 10.133 1.151 0.3955 0.4052 0.1113 33522TIP3 H157140 2.567 10.161 1.066 0.4219 3.5918 1.0425 33522TIP3 H257141 2.695 10.125 1.138 0.1368 -2.2076 -0.8443 33523TIP3 OH257142 0.377 1.659 11.598 0.1795 -0.5244 -0.4980 33523TIP3 H157143 0.469 1.644 11.620 -0.0364 -0.9585 0.1420 33523TIP3 H257144 0.332 1.580 11.627 -0.4056 -0.2897 -0.7499 33524TIP3 OH257145 4.561 4.005 12.567 0.1712 0.2737 -0.3057 33524TIP3 H157146 4.494 4.029 12.630 -0.8776 -0.4710 -1.1018 33524TIP3 H257147 4.610 3.935 12.610 0.0225 0.3709 0.0226 33525TIP3 OH257148 6.605 3.787 0.833 -0.0579 -0.6811 0.0942 33525TIP3 H157149 6.688 3.834 0.841 1.1265 -2.8131 1.0320 33525TIP3 H257150 6.629 3.695 0.832 -2.4293 -1.3747 0.3612 33526TIP3 OH257151 2.407 2.025 1.026 0.6099 -0.5108 0.0466 33526TIP3 H157152 2.350 2.076 1.083 0.2450 0.1991 -0.9335 33526TIP3 H257153 2.429 1.947 1.078 -0.9183 -0.6039 0.5874 33527TIP3 OH257154 7.105 4.834 12.287 0.6290 0.0182 -0.7276 33527TIP3 H157155 7.011 4.846 12.275 0.7449 0.0961 -1.6799 33527TIP3 H257156 7.124 4.876 12.371 -0.0108 0.9392 -1.0243 33528TIP3 OH257157 6.680 11.086 0.856 0.1511 0.4047 -0.0747 33528TIP3 H157158 6.635 11.076 0.940 1.4491 -0.6169 0.5278 33528TIP3 H257159 6.646 11.013 0.803 0.2773 0.2884 0.0034 33529TIP3 OH257160 2.633 1.251 4.007 0.0301 -0.0154 0.3588 33529TIP3 H157161 2.717 1.208 4.023 -0.8824 -1.6891 0.7764 33529TIP3 H257162 2.604 1.279 4.094 -1.4925 -2.6584 0.8044 33530TIP3 OH257163 9.186 6.204 0.109 -0.0624 0.2132 0.2125 33530TIP3 H157164 9.188 6.280 0.167 -2.7512 0.6913 -0.2065 33530TIP3 H257165 9.136 6.233 0.033 -0.4018 -1.7128 -0.3534 33531TIP3 OH257166 7.540 1.100 4.074 0.2603 -0.1671 -0.1360 33531TIP3 H157167 7.596 1.095 4.152 -0.4591 0.7307 0.4650 33531TIP3 H257168 7.553 1.016 4.029 0.8628 -0.6033 0.8240 33532TIP3 OH257169 7.297 11.470 10.451 0.2504 -0.0147 0.0924 33532TIP3 H157170 7.342 11.553 10.437 0.3204 -0.0343 0.1990 33532TIP3 H257171 7.204 11.491 10.441 0.1878 0.3032 1.1839 33533TIP3 OH257172 6.017 4.446 1.425 0.4875 0.3485 0.4481 33533TIP3 H157173 6.042 4.407 1.510 1.0296 -1.9096 -0.6606 33533TIP3 H257174 5.925 4.423 1.415 0.5925 0.0387 0.1598 33534TIP3 OH257175 4.085 10.501 12.665 -0.5257 -0.1779 0.2012 33534TIP3 H157176 4.054 10.445 12.735 -0.7393 -1.8446 -1.1664 33534TIP3 H257177 4.032 10.476 12.589 -0.6853 1.9505 -0.4521 33535TIP3 OH257178 4.996 0.507 1.816 0.2621 0.2106 -0.1031 33535TIP3 H157179 5.063 0.567 1.784 -0.3209 0.5692 -0.6686 33535TIP3 H257180 5.043 0.426 1.834 1.2117 1.0529 1.4197 33536TIP3 OH257181 4.009 7.451 11.247 -0.4466 -0.3867 -0.1265 33536TIP3 H157182 3.971 7.424 11.164 0.8733 -2.7435 -0.0361 33536TIP3 H257183 4.015 7.546 11.240 0.2261 -0.5514 -2.9879 33537TIP3 OH257184 11.249 0.410 3.594 -0.2884 0.3952 0.7313 33537TIP3 H157185 11.339 0.414 3.563 -0.3355 0.3006 0.5822 33537TIP3 H257186 11.197 0.397 3.515 -0.3429 -0.6619 0.9308 33538TIP3 OH257187 11.373 7.593 12.772 0.2994 -0.3819 -0.0373 33538TIP3 H157188 11.438 7.570 12.839 -1.9240 -0.1878 2.3629 33538TIP3 H257189 11.403 7.679 12.740 0.6161 0.3275 1.9482 33539TIP3 OH257190 11.478 5.568 0.529 0.7313 -0.1847 -0.1472 33539TIP3 H157191 11.500 5.613 0.447 -0.6551 0.4172 -0.2207 33539TIP3 H257192 11.430 5.633 0.580 0.9963 -0.7691 0.8767 33540TIP3 OH257193 10.181 11.622 10.926 0.4856 -0.2009 -0.1310 33540TIP3 H157194 10.227 11.539 10.942 0.8197 -0.1567 -0.7959 33540TIP3 H257195 10.167 11.623 10.831 -0.8498 -0.1837 0.0455 33541TIP3 OH257196 9.904 11.943 10.665 0.1847 -0.2819 0.4194 33541TIP3 H157197 9.848 11.883 10.715 -0.1160 0.0499 0.4884 33541TIP3 H257198 9.894 11.916 10.574 0.1491 -0.4172 0.4633 33542TIP3 OH257199 4.469 4.846 10.454 0.5392 0.6271 0.4184 33542TIP3 H157200 4.539 4.817 10.513 0.3475 -0.7133 0.0154 33542TIP3 H257201 4.504 4.829 10.366 0.0318 0.7487 0.1927 33543TIP3 OH257202 7.096 2.625 11.452 -0.0271 -0.0671 0.1480 33543TIP3 H157203 7.043 2.585 11.383 -1.1867 0.7541 0.5276 33543TIP3 H257204 7.105 2.717 11.425 -0.7489 0.3367 1.2107 33544TIP3 OH257205 5.413 4.326 9.646 -0.0649 0.4381 -0.3447 33544TIP3 H157206 5.474 4.290 9.581 -0.1371 0.2695 -0.3223 33544TIP3 H257207 5.465 4.390 9.694 -0.1939 1.0582 -1.0074 33545TIP3 OH257208 7.556 6.227 12.223 0.1838 -0.3466 -0.1164 33545TIP3 H157209 7.592 6.219 12.135 -1.4446 -1.1990 -0.7498 33545TIP3 H257210 7.583 6.146 12.267 -0.9454 -1.0183 -0.6126 33546TIP3 OH257211 1.217 6.628 4.732 -0.2863 -0.3743 0.3843 33546TIP3 H157212 1.150 6.667 4.676 -0.6841 -1.5065 0.0402 33546TIP3 H257213 1.256 6.702 4.778 -1.7495 0.3229 0.5566 33547TIP3 OH257214 9.169 3.266 1.905 0.3007 -0.1193 0.7261 33547TIP3 H157215 9.124 3.289 1.986 -0.7091 -0.0551 0.1748 33547TIP3 H257216 9.259 3.249 1.930 -0.3672 -1.8344 2.1341 33548TIP3 OH257217 10.899 1.002 12.388 0.0940 -0.8965 -0.5685 33548TIP3 H157218 10.852 0.919 12.390 -1.5490 -0.0617 2.4436 33548TIP3 H257219 10.951 1.002 12.469 0.5044 0.7217 -0.7927 33549TIP3 OH257220 8.253 5.715 10.426 0.1138 -0.2360 -0.0146 33549TIP3 H157221 8.170 5.744 10.463 -0.0476 -1.3871 0.5863 33549TIP3 H257222 8.306 5.795 10.420 -0.9560 0.4735 -0.2213 33550TIP3 OH257223 1.582 3.051 4.041 -0.2568 -0.5926 0.1983 33550TIP3 H157224 1.621 3.138 4.039 -0.0982 -0.6633 0.2348 33550TIP3 H257225 1.571 3.031 4.134 2.4832 -1.8525 0.3441 33551TIP3 OH257226 1.413 8.254 11.761 0.4238 0.7943 -0.1908 33551TIP3 H157227 1.474 8.278 11.832 -1.0979 0.6591 1.2157 33551TIP3 H257228 1.338 8.216 11.806 -0.1832 -0.2027 -1.9705 33552TIP3 OH257229 10.652 0.341 0.626 0.6203 -0.2995 0.3387 33552TIP3 H157230 10.699 0.421 0.604 0.3324 -0.5067 -1.1320 33552TIP3 H257231 10.658 0.287 0.547 -1.2800 -0.7091 0.4284 33553TIP3 OH257232 0.712 2.108 9.588 -0.4446 0.2795 0.3106 33553TIP3 H157233 0.627 2.078 9.621 -1.3893 1.3949 -1.0038 33553TIP3 H257234 0.701 2.112 9.493 1.4873 -0.7217 0.0002 33554TIP3 OH257235 3.854 11.802 3.445 0.0950 0.0231 0.4896 33554TIP3 H157236 3.866 11.865 3.517 1.3381 -1.1594 1.3699 33554TIP3 H257237 3.878 11.717 3.483 -0.6069 -0.8601 -0.9376 33555TIP3 OH257238 7.721 11.582 11.468 -0.5491 -0.4638 -0.2841 33555TIP3 H157239 7.660 11.561 11.398 0.4526 2.5556 -2.2623 33555TIP3 H257240 7.783 11.644 11.429 0.1430 1.3492 3.2283 33556TIP3 OH257241 1.174 10.098 9.797 -0.0180 0.2424 -0.1126 33556TIP3 H157242 1.111 10.065 9.861 -0.8890 -1.8182 -1.9167 33556TIP3 H257243 1.120 10.138 9.728 0.8371 1.4737 -0.1009 33557TIP3 OH257244 5.064 4.710 9.211 0.5505 0.2913 1.0023 33557TIP3 H157245 5.053 4.714 9.306 -1.4751 -0.5552 0.8754 33557TIP3 H257246 5.073 4.616 9.192 4.3516 0.5810 0.5687 33558TIP3 OH257247 0.450 3.437 10.076 0.0458 -0.6973 0.2063 33558TIP3 H157248 0.473 3.416 10.167 -0.7276 2.3746 1.2571 33558TIP3 H257249 0.362 3.400 10.065 0.7169 -2.3638 0.1499 33559TIP3 OH257250 5.956 0.041 0.389 -0.1005 0.0503 0.8911 33559TIP3 H157251 6.000 0.126 0.385 0.4971 -0.2889 -0.7385 33559TIP3 H257252 6.014 -0.014 0.441 1.0173 -0.1298 -0.4701 33560TIP3 OH257253 7.867 9.600 8.875 0.0206 -0.0816 0.3452 33560TIP3 H157254 7.949 9.648 8.863 1.5315 -2.5914 -0.2282 33560TIP3 H257255 7.865 9.580 8.969 1.8018 -2.6525 -0.0519 33561TIP3 OH257256 4.870 10.534 0.562 0.3377 0.3965 -0.0446 33561TIP3 H157257 4.927 10.529 0.486 -0.4531 -1.4432 -0.5714 33561TIP3 H257258 4.930 10.548 0.636 1.3930 -0.4119 -0.7087 33562TIP3 OH257259 10.954 5.958 11.590 0.4663 0.2638 -0.6000 33562TIP3 H157260 10.929 5.897 11.521 0.6282 -1.2548 0.6162 33562TIP3 H257261 10.872 5.976 11.636 0.8845 -1.9179 1.2063 33563TIP3 OH257262 7.033 10.551 8.190 -0.5016 -0.0565 0.1655 33563TIP3 H157263 7.104 10.487 8.203 -1.2251 -1.4585 -2.1829 33563TIP3 H257264 6.955 10.497 8.177 -1.2666 1.3135 -1.2069 33564TIP3 OH257265 7.331 6.586 8.242 0.2958 0.0620 -0.0122 33564TIP3 H157266 7.398 6.542 8.191 1.6938 2.9997 -0.9332 33564TIP3 H257267 7.342 6.679 8.221 -3.2668 0.8133 0.7673 33565TIP3 OH257268 2.611 10.061 12.323 -0.2659 0.6221 -0.2588 33565TIP3 H157269 2.593 10.105 12.406 1.0021 -0.9406 0.9040 33565TIP3 H257270 2.605 9.968 12.343 -1.1778 0.1944 -2.2448 33566TIP3 OH257271 8.837 8.981 11.291 0.0713 -1.3866 -0.0427 33566TIP3 H157272 8.922 8.999 11.250 0.1978 0.7091 0.9435 33566TIP3 H257273 8.856 8.985 11.385 -1.1236 -0.8265 0.1848 33567TIP3 OH257274 11.419 2.031 4.707 -0.1177 -0.5940 -0.2533 33567TIP3 H157275 11.382 2.057 4.623 -1.1350 -1.2872 -0.0321 33567TIP3 H257276 11.425 2.113 4.757 1.2812 -0.0325 -1.2609 33568TIP3 OH257277 3.188 0.100 10.354 -0.8192 -0.4034 -0.2678 33568TIP3 H157278 3.190 0.041 10.280 1.8213 -1.2841 0.4014 33568TIP3 H257279 3.128 0.171 10.327 -2.1557 -2.0935 -2.0259 33569TIP3 OH257280 9.354 8.181 10.716 0.3773 -0.2528 -0.4843 33569TIP3 H157281 9.425 8.182 10.652 -0.4631 -0.5901 -1.4632 33569TIP3 H257282 9.392 8.217 10.796 2.2176 -2.2672 -0.3599 33570TIP3 OH257283 9.063 0.074 12.232 -0.1658 -0.5556 -0.2932 33570TIP3 H157284 9.022 0.156 12.260 1.6128 -0.1822 1.4265 33570TIP3 H257285 9.156 0.087 12.247 0.2126 -2.7329 -0.4334 33571TIP3 OH257286 8.701 5.086 4.174 0.4523 0.0388 0.0387 33571TIP3 H157287 8.718 5.142 4.250 -1.2760 0.3876 0.2114 33571TIP3 H257288 8.641 5.019 4.207 1.8902 -1.5150 -0.3581 33572TIP3 OH257289 9.045 8.901 1.265 -0.1332 -0.9245 0.4053 33572TIP3 H157290 9.060 8.925 1.174 -0.6617 -0.4356 0.4416 33572TIP3 H257291 8.953 8.873 1.268 0.2460 -2.2283 0.5253 33573TIP3 OH257292 0.585 2.356 0.988 -0.5845 -0.0977 -0.1379 33573TIP3 H157293 0.596 2.334 1.080 0.1104 -0.2988 -0.2606 33573TIP3 H257294 0.538 2.282 0.950 -2.5752 0.8288 0.4286 33574TIP3 OH257295 3.736 2.752 1.137 0.6108 0.0872 0.3002 33574TIP3 H157296 3.814 2.698 1.140 0.8582 0.4663 0.9843 33574TIP3 H257297 3.680 2.718 1.207 0.7855 0.7270 0.7621 33575TIP3 OH257298 6.639 2.072 0.707 0.1284 -0.3789 -0.0784 33575TIP3 H157299 6.585 2.109 0.637 0.5063 -0.2129 -0.2850 33575TIP3 H257300 6.618 1.979 0.708 0.6458 -0.5170 -0.8931 33576TIP3 OH257301 8.619 6.838 9.724 0.2545 0.0707 -0.0579 33576TIP3 H157302 8.565 6.760 9.734 1.6508 -0.6935 2.2604 33576TIP3 H257303 8.556 6.911 9.723 -0.9112 -0.7717 2.6098 33577TIP3 OH257304 7.222 2.427 0.345 -0.8360 -0.2779 -0.1858 33577TIP3 H157305 7.137 2.422 0.389 -0.6071 -0.2145 0.2755 33577TIP3 H257306 7.229 2.519 0.319 -0.4126 -0.0044 0.8151 33578TIP3 OH257307 4.533 10.822 8.973 -0.3313 0.4012 0.2894 33578TIP3 H157308 4.576 10.860 8.896 -0.4374 0.8571 0.4540 33578TIP3 H257309 4.605 10.796 9.031 -0.1417 -1.8161 -0.8064 33579TIP3 OH257310 9.373 0.784 10.579 0.6180 -0.2740 0.2424 33579TIP3 H157311 9.368 0.691 10.559 0.2074 -0.1052 -0.4861 33579TIP3 H257312 9.438 0.790 10.648 -0.4471 -1.2696 1.3759 33580TIP3 OH257313 2.266 1.450 0.117 0.4475 0.1955 -0.0972 33580TIP3 H157314 2.227 1.365 0.137 -1.6417 1.3218 0.9561 33580TIP3 H257315 2.267 1.454 0.022 1.5258 -1.3914 -0.1867 33581TIP3 OH257316 5.918 10.398 10.018 0.4237 0.1621 -0.2653 33581TIP3 H157317 5.895 10.488 9.994 0.4449 0.1241 -0.4326 33581TIP3 H257318 5.933 10.401 10.113 -0.7174 0.0868 -0.0678 33582TIP3 OH257319 10.439 7.294 9.555 -0.3167 0.5472 -0.0676 33582TIP3 H157320 10.437 7.327 9.645 -0.6870 -0.0815 0.1556 33582TIP3 H257321 10.514 7.340 9.515 1.0772 -0.5892 1.1206 33583TIP3 OH257322 1.496 9.524 11.141 0.3282 -0.7209 0.5073 33583TIP3 H157323 1.524 9.433 11.131 0.4427 -0.6969 0.6091 33583TIP3 H257324 1.490 9.557 11.051 -1.2952 -1.2975 0.3755 33584TIP3 OH257325 10.871 2.187 3.146 0.1206 0.0299 0.6134 33584TIP3 H157326 10.951 2.167 3.194 0.6478 1.6628 0.4625 33584TIP3 H257327 10.826 2.253 3.199 0.2445 1.1521 -0.6100 33585TIP3 OH257328 1.048 7.275 10.236 0.2824 0.5526 0.2369 33585TIP3 H157329 1.019 7.244 10.151 1.5399 -0.9807 0.3106 33585TIP3 H257330 1.144 7.268 10.232 0.4315 1.5928 1.3657 33586TIP3 OH257331 7.133 9.650 3.201 0.8088 -0.5541 -0.6763 33586TIP3 H157332 7.132 9.716 3.132 -1.3108 -1.2822 -1.4202 33586TIP3 H257333 7.172 9.573 3.160 0.5287 -0.6678 -0.7278 33587TIP3 OH257334 0.556 9.802 3.402 -0.5243 -0.2538 0.0020 33587TIP3 H157335 0.463 9.827 3.409 -0.6446 -0.3144 -1.2216 33587TIP3 H257336 0.583 9.833 3.316 0.9979 1.0047 0.8972 33588TIP3 OH257337 9.043 10.750 1.025 -0.2555 -0.1301 0.1682 33588TIP3 H157338 8.956 10.712 1.015 -0.3149 0.1453 -0.4274 33588TIP3 H257339 9.085 10.736 0.940 -0.0574 0.5521 0.1461 33589TIP3 OH257340 4.227 0.943 2.771 -0.2240 -0.4935 -0.0221 33589TIP3 H157341 4.152 0.953 2.830 0.0539 -0.7834 0.3823 33589TIP3 H257342 4.265 0.859 2.794 0.1048 -0.4440 -0.3739 33590TIP3 OH257343 8.460 6.613 4.829 -0.2232 0.3112 0.4434 33590TIP3 H157344 8.458 6.519 4.848 1.3783 -0.0329 -0.8582 33590TIP3 H257345 8.370 6.634 4.804 -0.0756 -1.5110 -1.9185 33591TIP3 OH257346 2.998 6.465 9.664 -0.0980 0.3544 -0.1138 33591TIP3 H157347 3.047 6.383 9.662 -0.6691 -0.0136 0.5512 33591TIP3 H257348 3.065 6.533 9.658 0.5578 -0.1288 1.4466 33592TIP3 OH257349 5.973 3.310 12.359 -0.0604 0.0637 0.4316 33592TIP3 H157350 5.966 3.404 12.340 -0.7083 0.0434 0.5531 33592TIP3 H257351 6.003 3.307 12.450 -0.0234 0.1568 0.4229 33593TIP3 OH257352 10.963 1.830 8.875 -0.2370 0.1278 -0.6465 33593TIP3 H157353 10.879 1.792 8.852 -0.1740 -0.7545 0.4849 33593TIP3 H257354 10.984 1.888 8.801 -3.4445 3.1545 0.5589 33594TIP3 OH257355 9.358 5.907 1.723 0.0082 0.1263 0.1186 33594TIP3 H157356 9.337 5.963 1.649 -0.0886 -0.4061 -0.2606 33594TIP3 H257357 9.273 5.891 1.765 -0.1728 -0.8585 -0.5834 33595TIP3 OH257358 1.729 6.518 3.096 0.2543 0.4659 -0.0414 33595TIP3 H157359 1.657 6.467 3.058 1.1508 1.1279 -2.8892 33595TIP3 H257360 1.742 6.481 3.183 -3.3512 0.2038 0.5108 33596TIP3 OH257361 7.630 7.585 3.606 0.5278 0.2069 0.0751 33596TIP3 H157362 7.625 7.534 3.687 2.0600 0.8450 0.6090 33596TIP3 H257363 7.720 7.572 3.575 -0.3146 -0.9038 -2.1540 33597TIP3 OH257364 10.673 10.753 10.304 0.0157 0.0677 -0.1680 33597TIP3 H157365 10.759 10.712 10.307 0.6255 1.1897 -1.3434 33597TIP3 H257366 10.648 10.750 10.212 -0.4499 1.2420 -0.1013 33598TIP3 OH257367 1.022 6.613 4.525 -0.1229 0.5841 0.1262 33598TIP3 H157368 0.997 6.663 4.447 -0.5070 -0.1166 -0.2108 33598TIP3 H257369 0.976 6.530 4.515 1.0825 -0.1224 0.3163 33599TIP3 OH257370 2.307 8.455 0.820 -0.3603 0.3506 -0.1155 33599TIP3 H157371 2.280 8.368 0.791 -1.5754 0.7191 -0.1472 33599TIP3 H257372 2.309 8.448 0.916 -0.0497 0.1835 -0.1312 33600TIP3 OH257373 9.465 11.593 3.194 -0.1366 0.7791 -0.1122 33600TIP3 H157374 9.558 11.611 3.178 0.0992 0.5663 0.9594 33600TIP3 H257375 9.454 11.501 3.169 -0.7692 1.5439 -3.1178 33601TIP3 OH257376 11.486 3.947 0.701 0.6150 0.0748 0.3430 33601TIP3 H157377 11.540 4.026 0.706 0.9168 -0.1813 1.4833 33601TIP3 H257378 11.548 3.875 0.713 0.2513 -0.3075 -0.0315 33602TIP3 OH257379 2.956 10.799 12.810 -0.0239 -0.2360 -0.2410 33602TIP3 H157380 2.921 10.733 12.750 -0.0115 -1.5229 1.1074 33602TIP3 H257381 3.033 10.833 12.765 0.6158 -1.9346 -0.5235 33603TIP3 OH257382 2.013 4.677 8.454 0.0636 0.2499 -0.7007 33603TIP3 H157383 2.024 4.681 8.549 0.0615 -2.3925 -0.5180 33603TIP3 H257384 2.005 4.769 8.427 0.8186 1.1113 1.7329 33604TIP3 OH257385 4.748 7.896 11.667 0.6092 -0.2893 0.3540 33604TIP3 H157386 4.681 7.903 11.599 -0.8237 -1.3309 1.5932 33604TIP3 H257387 4.810 7.831 11.632 0.5113 0.0274 -0.4328 33605TIP3 OH257388 10.994 2.341 0.253 0.3379 -0.0411 0.4108 33605TIP3 H157389 11.031 2.367 0.169 -0.6475 0.4558 0.1131 33605TIP3 H257390 11.070 2.322 0.308 1.0026 0.0614 -0.4515 33606TIP3 OH257391 6.598 8.265 0.062 -0.3043 -0.2565 -0.6736 33606TIP3 H157392 6.595 8.188 0.005 1.9654 -0.4554 -0.5907 33606TIP3 H257393 6.595 8.230 0.151 -0.1842 -0.1750 -0.6381 33607TIP3 OH257394 6.961 6.515 0.945 0.0510 0.5194 -0.2313 33607TIP3 H157395 6.882 6.544 0.898 -0.9365 -0.0366 1.0317 33607TIP3 H257396 7.033 6.548 0.892 -1.0237 1.4274 -1.1928 33608TIP3 OH257397 5.109 2.747 1.588 0.6230 0.3782 -0.6666 33608TIP3 H157398 5.065 2.764 1.671 -1.3866 -1.1411 -1.3327 33608TIP3 H257399 5.166 2.673 1.606 2.4207 1.8391 -0.0051 33609TIP3 OH257400 9.081 9.480 11.239 0.1930 -0.6924 -0.4372 33609TIP3 H157401 9.076 9.571 11.210 1.2280 -0.1168 1.0201 33609TIP3 H257402 9.059 9.428 11.162 1.4164 0.7566 -1.8315 33610TIP3 OH257403 5.673 5.285 11.233 0.3395 -0.9263 0.4935 33610TIP3 H157404 5.651 5.349 11.301 0.1736 -0.2921 -0.1466 33610TIP3 H257405 5.769 5.282 11.234 0.3266 -1.3447 1.1352 33611TIP3 OH257406 9.204 10.653 2.139 -0.5362 -0.3410 0.2634 33611TIP3 H157407 9.120 10.623 2.173 0.2026 0.5149 3.0803 33611TIP3 H257408 9.193 10.747 2.125 -0.3629 -0.4171 -0.4175 33612TIP3 OH257409 7.323 0.547 0.162 -0.2694 0.1784 -0.1005 33612TIP3 H157410 7.252 0.578 0.218 -1.0603 -0.4073 -0.7578 33612TIP3 H257411 7.403 0.578 0.205 -0.9611 3.2162 -0.7038 33613TIP3 OH257412 8.867 3.200 11.437 0.2953 -0.4735 -0.0315 33613TIP3 H157413 8.777 3.184 11.466 0.4620 -1.0871 0.1688 33613TIP3 H257414 8.906 3.113 11.431 0.8970 -0.2104 -0.0517 33614TIP3 OH257415 1.913 10.085 3.148 -0.4591 -0.3792 0.3783 33614TIP3 H157416 1.918 10.155 3.213 0.3522 -0.1338 0.0589 33614TIP3 H257417 1.867 10.125 3.073 -2.4835 -1.0057 1.2125 33615TIP3 OH257418 4.059 2.858 2.631 -0.0510 -0.5751 -0.5417 33615TIP3 H157419 4.096 2.803 2.700 0.2360 0.2406 -0.0361 33615TIP3 H257420 3.967 2.831 2.626 0.6742 -3.1859 -2.3592 33616TIP3 OH257421 11.409 11.837 8.576 -0.1014 0.5738 0.5402 33616TIP3 H157422 11.417 11.787 8.495 0.9698 -0.5223 1.2922 33616TIP3 H257423 11.455 11.919 8.558 0.0672 0.3681 0.0142 33617TIP3 OH257424 5.578 9.300 3.556 0.3974 -0.2437 -0.2105 33617TIP3 H157425 5.531 9.330 3.478 -0.1870 0.5675 0.4376 33617TIP3 H257426 5.516 9.313 3.628 1.5920 0.8144 0.6582 33618TIP3 OH257427 7.769 9.621 2.268 0.6269 0.0258 0.0826 33618TIP3 H157428 7.834 9.626 2.339 -0.1884 1.4200 0.7680 33618TIP3 H257429 7.817 9.584 2.194 1.1419 -2.9519 1.7457 33619TIP3 OH257430 10.435 10.909 4.608 0.4890 -0.3974 0.1023 33619TIP3 H157431 10.388 10.861 4.675 0.8173 -1.1321 -0.1770 33619TIP3 H257432 10.478 10.841 4.556 2.2402 0.2436 0.6362 33620TIP3 OH257433 3.613 6.556 10.460 0.3335 -0.2105 0.6404 33620TIP3 H157434 3.564 6.532 10.382 0.4680 0.2861 0.3991 33620TIP3 H257435 3.605 6.480 10.518 -0.7832 -0.1017 0.6445 33621TIP3 OH257436 2.360 11.350 3.117 -0.9143 -0.6921 0.0614 33621TIP3 H157437 2.271 11.368 3.086 -0.5280 -0.2573 -0.8049 33621TIP3 H257438 2.417 11.384 3.049 -0.0454 0.1005 1.1403 33622TIP3 OH257439 7.506 7.079 2.119 -0.6807 0.3123 0.1733 33622TIP3 H157440 7.485 6.986 2.103 -1.1053 0.6077 -1.1016 33622TIP3 H257441 7.473 7.095 2.207 -1.3244 -0.5635 0.1161 33623TIP3 OH257442 7.918 10.954 0.859 -0.3565 0.7897 0.2099 33623TIP3 H157443 7.940 10.897 0.785 -0.9515 -1.5619 1.7217 33623TIP3 H257444 7.878 10.895 0.923 0.2752 2.6890 2.4788 33624TIP3 OH257445 3.937 10.413 0.262 -0.1838 0.3485 0.4510 33624TIP3 H157446 3.873 10.356 0.219 -0.0023 1.1924 -0.9878 33624TIP3 H257447 4.018 10.363 0.261 0.0741 0.7257 -1.1724 33625TIP3 OH257448 1.952 0.828 12.017 -0.2664 0.0003 -0.2007 33625TIP3 H157449 1.947 0.735 12.039 1.2001 -0.3764 -1.2677 33625TIP3 H257450 1.864 0.850 11.987 -1.2126 -0.4723 1.9855 33626TIP3 OH257451 5.251 10.233 3.616 0.2580 0.0510 0.1062 33626TIP3 H157452 5.158 10.227 3.638 0.6277 0.6165 1.9750 33626TIP3 H257453 5.262 10.322 3.581 0.0966 -0.0481 -0.2072 33627TIP3 OH257454 7.101 10.218 12.526 -0.6695 -0.1383 0.7096 33627TIP3 H157455 7.088 10.298 12.578 2.5083 0.6925 0.4477 33627TIP3 H257456 7.168 10.242 12.461 0.5410 -3.0325 0.7304 33628TIP3 OH257457 7.888 5.988 9.401 -0.2274 -0.2317 -0.2399 33628TIP3 H157458 7.857 6.046 9.332 -0.4512 0.3877 0.3702 33628TIP3 H257459 7.849 6.022 9.481 -0.0696 -1.0095 0.1845 33629TIP3 OH257460 0.446 5.510 9.526 -0.1044 -0.2846 0.3998 33629TIP3 H157461 0.372 5.457 9.555 0.7154 -1.6566 0.0579 33629TIP3 H257462 0.523 5.460 9.552 0.7344 1.3580 1.2065 33630TIP3 OH257463 2.589 0.212 3.216 0.0277 0.0373 -0.7050 33630TIP3 H157464 2.627 0.259 3.290 -1.4964 -0.0563 0.1784 33630TIP3 H257465 2.586 0.276 3.145 0.7544 0.3613 -0.4549 33631TIP3 OH257466 5.919 2.880 3.994 0.0527 -0.2431 -0.2465 33631TIP3 H157467 5.968 2.960 3.970 0.1539 0.0031 0.7563 33631TIP3 H257468 5.851 2.874 3.927 0.2366 0.5133 -0.5233 33632TIP3 OH257469 1.890 4.461 11.469 0.0242 0.2257 -0.2999 33632TIP3 H157470 1.809 4.445 11.420 -0.9766 2.8033 0.3391 33632TIP3 H257471 1.887 4.398 11.541 -0.6139 -0.7618 -1.1742 33633TIP3 OH257472 2.123 5.265 8.947 -0.0595 0.4055 -0.7215 33633TIP3 H157473 2.138 5.171 8.934 -0.2348 0.2443 0.1586 33633TIP3 H257474 2.095 5.297 8.861 0.8570 -0.1674 -1.2555 33634TIP3 OH257475 8.872 4.743 9.623 0.5110 -0.3482 0.1279 33634TIP3 H157476 8.910 4.811 9.679 0.4898 -0.5710 0.4167 33634TIP3 H257477 8.777 4.753 9.635 0.5239 -0.9182 0.7677 33635TIP3 OH257478 4.912 11.403 11.270 0.2614 -0.9799 -0.0484 33635TIP3 H157479 4.891 11.446 11.353 0.5936 -1.7941 0.4759 33635TIP3 H257480 4.901 11.309 11.289 -0.2303 -1.1467 -1.0919 33636TIP3 OH257481 10.532 5.853 0.089 -0.0850 -0.2489 -0.4317 33636TIP3 H157482 10.498 5.924 0.143 -0.4883 -0.4526 -0.4149 33636TIP3 H257483 10.471 5.846 0.016 -0.0712 -0.6048 -0.4118 33637TIP3 OH257484 0.138 8.482 7.987 0.8877 0.0901 -0.2811 33637TIP3 H157485 0.143 8.413 8.053 -0.4437 -0.7286 -0.9766 33637TIP3 H257486 0.180 8.557 8.027 -0.1243 -0.2890 1.6221 33638TIP3 OH257487 0.199 7.817 3.657 0.1084 0.0869 0.4250 33638TIP3 H157488 0.194 7.756 3.583 2.3322 -1.1713 1.2223 33638TIP3 H257489 0.123 7.797 3.711 -1.8491 1.3658 -1.6655 33639TIP3 OH257490 3.806 10.788 1.743 -0.1657 -0.0398 -0.1656 33639TIP3 H157491 3.728 10.757 1.697 -0.1967 -2.1736 1.1747 33639TIP3 H257492 3.816 10.726 1.816 2.6763 0.2864 -0.1952 33640TIP3 OH257493 3.253 9.532 8.868 0.1300 -0.4057 -0.6084 33640TIP3 H157494 3.321 9.566 8.811 -1.0611 0.0069 -1.8507 33640TIP3 H257495 3.173 9.534 8.814 -0.5127 -2.6901 0.1389 33641TIP3 OH257496 4.894 6.792 9.507 -0.1907 0.6140 0.3867 33641TIP3 H157497 4.847 6.745 9.438 0.1513 -1.5099 1.5157 33641TIP3 H257498 4.923 6.873 9.465 0.1524 -0.6615 -2.0246 33642TIP3 OH257499 0.224 10.415 3.554 0.5527 -0.3264 -0.0429 33642TIP3 H157500 0.309 10.401 3.597 1.2946 1.2839 -0.8815 33642TIP3 H257501 0.160 10.376 3.614 1.8938 -1.9009 0.4440 33643TIP3 OH257502 0.094 5.165 12.118 -0.2794 -0.2858 0.1354 33643TIP3 H157503 0.151 5.237 12.090 0.8008 -1.2745 -0.2929 33643TIP3 H257504 0.037 5.204 12.184 0.9064 0.7527 0.5901 33644TIP3 OH257505 6.858 5.066 2.207 -0.0173 0.8134 0.3055 33644TIP3 H157506 6.828 5.157 2.213 0.7281 1.0358 0.7450 33644TIP3 H257507 6.838 5.040 2.117 2.2393 2.2905 -0.6986 33645TIP3 OH257508 11.908 8.354 9.969 0.0478 -0.1552 0.9073 33645TIP3 H157509 11.908 8.430 9.911 3.4950 1.2798 2.5381 33645TIP3 H257510 11.851 8.379 10.042 -1.0749 -0.3511 0.1255 33646TIP3 OH257511 6.146 9.659 2.244 -0.7010 -0.1519 0.4853 33646TIP3 H157512 6.176 9.666 2.154 1.4359 0.9861 1.2137 33646TIP3 H257513 6.128 9.749 2.271 1.1391 -0.1419 1.9068 33647TIP3 OH257514 5.221 3.715 11.793 -0.2595 0.2095 -0.3215 33647TIP3 H157515 5.282 3.736 11.722 -0.2828 0.0944 -0.3759 33647TIP3 H257516 5.187 3.800 11.821 0.3112 0.3275 0.0539 33648TIP3 OH257517 7.046 9.867 2.174 0.6000 0.4550 -0.2737 33648TIP3 H157518 7.011 9.778 2.179 0.7160 0.4207 -0.0772 33648TIP3 H257519 7.102 9.867 2.096 -0.8102 0.8560 -1.3375 33649TIP3 OH257520 7.505 2.249 12.862 0.1732 -0.1748 0.2488 33649TIP3 H157521 7.557 2.181 12.906 0.0769 0.1388 0.8525 33649TIP3 H257522 7.488 2.314 12.930 1.4099 1.1432 -0.6364 33650TIP3 OH257523 3.981 4.297 11.041 0.5987 0.5286 0.4768 33650TIP3 H157524 3.941 4.336 11.119 -2.7338 0.8090 -1.2033 33650TIP3 H257525 3.993 4.205 11.063 0.5239 0.7800 1.6195 33651TIP3 OH257526 2.018 4.401 11.808 -0.1762 -0.6675 -0.0456 33651TIP3 H157527 2.106 4.373 11.781 -0.2666 -0.1578 -0.9098 33651TIP3 H257528 2.031 4.447 11.891 0.3882 -0.5064 -0.2222 33652TIP3 OH257529 6.752 6.217 10.425 0.5452 -0.2700 0.8378 33652TIP3 H157530 6.820 6.243 10.487 0.1211 2.1904 0.3884 33652TIP3 H257531 6.800 6.177 10.352 1.4891 0.9311 0.7683 33653TIP3 OH257532 0.177 0.504 10.456 0.0353 -0.2308 0.4728 33653TIP3 H157533 0.118 0.580 10.462 -0.9072 -0.7571 -1.5164 33653TIP3 H257534 0.264 0.543 10.447 -0.3349 0.6051 0.3706 33654TIP3 OH257535 4.090 7.523 11.806 0.0144 -0.1587 0.0008 33654TIP3 H157536 4.150 7.510 11.880 -1.1570 1.8835 1.3950 33654TIP3 H257537 4.009 7.553 11.846 -1.5542 -1.5390 -1.9591 33655TIP3 OH257538 3.394 5.719 2.834 0.0787 -0.1467 0.3128 33655TIP3 H157539 3.327 5.724 2.902 0.5727 0.4362 0.7596 33655TIP3 H257540 3.349 5.679 2.760 -0.6001 -0.3254 0.8092 33656TIP3 OH257541 4.739 0.275 7.925 0.7449 -0.1387 0.2182 33656TIP3 H157542 4.756 0.185 7.897 -0.8184 -0.1822 -0.7135 33656TIP3 H257543 4.717 0.322 7.844 -0.5174 0.5658 0.9368 33657TIP3 OH257544 11.634 10.238 12.387 -0.1914 0.3289 -0.3420 33657TIP3 H157545 11.664 10.207 12.473 -3.2245 2.1155 1.5008 33657TIP3 H257546 11.585 10.164 12.351 -1.1391 0.4536 0.6710 33658TIP3 OH257547 5.581 4.047 12.230 -0.6028 -0.2763 0.0047 33658TIP3 H157548 5.602 4.138 12.253 0.4128 -0.3392 -0.6341 33658TIP3 H257549 5.509 4.054 12.168 0.3074 0.1701 -1.0220 33659TIP3 OH257550 0.036 1.596 11.512 -0.0230 0.4015 -0.2406 33659TIP3 H157551 -0.026 1.525 11.528 -0.1121 0.8282 1.4674 33659TIP3 H257552 0.119 1.551 11.496 0.0887 -0.1329 1.5713 33660TIP3 OH257553 5.189 3.164 3.074 0.2801 0.1793 0.0616 33660TIP3 H157554 5.168 3.257 3.063 -1.2337 0.0865 1.6635 33660TIP3 H257555 5.104 3.120 3.073 1.0171 -1.3133 -1.4240 33661TIP3 OH257556 11.579 9.646 2.328 0.1801 0.1411 0.2942 33661TIP3 H157557 11.645 9.578 2.308 0.3136 0.2612 0.3246 33661TIP3 H257558 11.563 9.689 2.244 -0.4678 -0.4225 0.1160 33662TIP3 OH257559 9.512 5.298 11.459 0.1038 0.3896 -0.1108 33662TIP3 H157560 9.533 5.286 11.367 -1.4036 -0.3725 -0.3853 33662TIP3 H257561 9.440 5.237 11.476 0.1645 0.7049 1.5039 33663TIP3 OH257562 8.235 6.541 9.875 -0.3245 0.2701 0.0789 33663TIP3 H157563 8.143 6.567 9.875 -0.6293 -0.4763 -2.7344 33663TIP3 H257564 8.237 6.461 9.929 -1.2152 0.5550 0.5605 33664TIP3 OH257565 5.000 8.210 2.611 -0.2142 0.0280 0.1349 33664TIP3 H157566 4.935 8.187 2.544 0.6773 -0.7701 -0.4797 33664TIP3 H257567 5.022 8.301 2.593 -2.1223 0.7583 1.1873 33665TIP3 OH257568 11.579 8.248 12.535 0.2461 -0.1073 0.5396 33665TIP3 H157569 11.675 8.245 12.541 0.5223 1.6258 -1.4579 33665TIP3 H257570 11.562 8.324 12.479 -2.3872 0.7098 2.2800 33666TIP3 OH257571 3.048 11.248 1.597 -0.5123 0.1253 0.1616 33666TIP3 H157572 3.136 11.214 1.610 -0.8700 -0.4947 1.0087 33666TIP3 H257573 3.019 11.209 1.514 0.0211 0.3745 -0.1456 33667TIP3 OH257574 6.096 5.602 9.779 0.1645 -0.7013 0.7275 33667TIP3 H157575 6.117 5.681 9.828 -0.2152 -0.2301 0.1431 33667TIP3 H257576 6.180 5.573 9.743 0.1589 -0.0323 0.1644 33668TIP3 OH257577 8.840 3.993 8.225 -0.4665 0.2570 -0.8689 33668TIP3 H157578 8.870 4.051 8.295 1.1040 -1.1593 -0.2823 33668TIP3 H257579 8.917 3.939 8.206 -2.2614 -2.7035 -0.2516 33669TIP3 OH257580 9.930 5.037 12.359 0.4408 -0.7047 0.5294 33669TIP3 H157581 9.860 5.053 12.423 -0.9922 1.4268 -1.4237 33669TIP3 H257582 9.946 5.122 12.319 3.9011 -1.2266 0.5326 33670TIP3 OH257583 2.115 4.093 0.782 0.3244 0.1607 -0.2150 33670TIP3 H157584 2.042 4.155 0.777 -0.2267 -0.3302 1.1236 33670TIP3 H257585 2.073 4.007 0.786 1.0061 -0.1815 -0.2411 33671TIP3 OH257586 1.558 2.768 12.046 0.0607 0.3240 0.0015 33671TIP3 H157587 1.617 2.693 12.041 1.0106 1.0715 -0.3215 33671TIP3 H257588 1.593 2.821 12.118 -0.3886 0.6406 -0.0057 33672TIP3 OH257589 2.476 8.867 10.764 -0.1676 -0.1608 0.0888 33672TIP3 H157590 2.491 8.774 10.779 1.4053 0.1928 0.9123 33672TIP3 H257591 2.409 8.891 10.828 -2.3031 -1.1448 -1.6361 33673TIP3 OH257592 2.759 8.375 8.902 0.1397 -0.1508 -0.4491 33673TIP3 H157593 2.835 8.410 8.856 -0.1045 -0.8513 -1.4273 33673TIP3 H257594 2.695 8.446 8.901 0.6493 0.3195 0.0656 33674TIP3 OH257595 5.361 4.268 4.881 0.7965 -0.1446 -0.3932 33674TIP3 H157596 5.423 4.211 4.836 0.2197 -1.2757 0.1982 33674TIP3 H257597 5.414 4.313 4.947 1.0367 -1.0079 0.0237 33675TIP3 OH257598 8.750 6.880 10.191 -0.1266 -0.1081 0.3217 33675TIP3 H157599 8.696 6.802 10.200 -0.8060 0.4315 1.1484 33675TIP3 H257600 8.694 6.943 10.146 0.7964 -0.4260 -1.3669 33676TIP3 OH257601 6.940 5.076 10.515 -0.3589 -0.4921 -0.3001 33676TIP3 H157602 6.918 5.138 10.585 -1.5270 0.2423 -1.2836 33676TIP3 H257603 6.900 4.994 10.542 -2.7172 0.3271 -1.0961 33677TIP3 OH257604 5.641 6.447 12.457 0.3561 -0.4147 0.2592 33677TIP3 H157605 5.620 6.488 12.373 0.3065 -0.7469 0.1116 33677TIP3 H257606 5.713 6.387 12.437 -0.3813 -1.3082 0.2456 33678TIP3 OH257607 2.343 4.267 8.349 0.4335 -0.4152 -0.3413 33678TIP3 H157608 2.420 4.254 8.404 0.4123 1.1911 0.1246 33678TIP3 H257609 2.283 4.198 8.376 0.6087 0.0299 1.3394 33679TIP3 OH257610 1.519 10.123 8.489 -0.1690 -0.3712 0.0042 33679TIP3 H157611 1.503 10.213 8.463 1.6980 -0.0029 -0.0535 33679TIP3 H257612 1.605 10.102 8.451 1.4497 -0.7154 3.4894 33680TIP3 OH257613 7.017 10.942 2.100 -0.3134 -0.2461 0.0021 33680TIP3 H157614 7.111 10.926 2.090 -0.3363 0.4974 -1.9152 33680TIP3 H257615 6.978 10.855 2.102 0.2935 -0.5624 -0.9860 33681TIP3 OH257616 3.397 9.977 3.408 0.3393 0.0456 0.3489 33681TIP3 H157617 3.341 10.052 3.385 -0.2539 -0.1819 1.0209 33681TIP3 H257618 3.476 10.017 3.444 0.8126 0.3798 -0.9806 33682TIP3 OH257619 4.376 4.994 0.060 -0.1483 0.4986 0.0595 33682TIP3 H157620 4.290 5.009 0.098 0.1865 0.2518 0.9297 33682TIP3 H257621 4.428 5.070 0.087 0.4024 -0.2076 1.0442 33683TIP3 OH257622 5.194 6.949 1.449 0.0132 -0.6717 -0.7781 33683TIP3 H157623 5.168 7.025 1.501 0.5387 -0.4411 -0.8389 33683TIP3 H257624 5.145 6.876 1.486 2.2906 -1.0548 1.8782 33684TIP3 OH257625 6.290 9.081 2.967 0.2395 0.0590 0.0535 33684TIP3 H157626 6.362 9.110 2.910 -0.5585 -2.5657 -2.5199 33684TIP3 H257627 6.222 9.052 2.907 -1.8695 -0.2655 2.4221 33685TIP3 OH257628 4.851 4.266 3.147 0.1946 0.1111 0.4858 33685TIP3 H157629 4.942 4.283 3.168 -0.1143 1.6092 0.6566 33685TIP3 H257630 4.801 4.332 3.195 -1.0444 -1.0861 0.9228 33686TIP3 OH257631 4.518 7.915 8.858 0.0874 0.0840 -0.1145 33686TIP3 H157632 4.611 7.919 8.882 0.0817 -0.2073 -0.0387 33686TIP3 H257633 4.517 7.870 8.773 -0.0633 -0.9051 0.3922 33687TIP3 OH257634 7.313 10.860 0.732 -0.5244 0.5512 0.0293 33687TIP3 H157635 7.358 10.864 0.647 -0.2857 1.9372 0.1991 33687TIP3 H257636 7.228 10.901 0.715 0.2345 2.5905 0.8594 33688TIP3 OH257637 5.037 3.631 0.677 0.1557 0.0022 0.6643 33688TIP3 H157638 5.109 3.641 0.614 -1.1891 0.6322 -0.8441 33688TIP3 H257639 5.037 3.538 0.699 -0.5225 -0.6770 -1.8393 33689TIP3 OH257640 1.062 8.156 3.499 0.7205 0.4926 -0.6404 33689TIP3 H157641 1.094 8.102 3.427 -0.1252 -1.4124 0.3170 33689TIP3 H257642 0.997 8.213 3.460 0.9428 0.1388 -1.5434 33690TIP3 OH257643 2.161 1.754 3.695 0.3537 0.2078 0.0635 33690TIP3 H157644 2.130 1.837 3.731 0.8610 0.4711 -0.0930 33690TIP3 H257645 2.241 1.777 3.647 1.7625 -0.6946 1.8581 33691TIP3 OH257646 5.008 11.117 10.590 -0.3299 0.1537 -0.4168 33691TIP3 H157647 5.022 11.022 10.593 -0.8433 0.0832 -0.0669 33691TIP3 H257648 5.048 11.150 10.670 1.0073 0.4068 -1.1564 33692TIP3 OH257649 5.355 5.083 1.258 1.2493 0.1940 0.2230 33692TIP3 H157650 5.307 5.004 1.281 0.6389 -0.0435 -1.6757 33692TIP3 H257651 5.305 5.154 1.298 1.7121 -0.3272 1.7986 33693TIP3 OH257652 8.763 8.172 9.932 -0.4224 -0.1165 0.2068 33693TIP3 H157653 8.759 8.249 9.989 -1.2079 -0.0057 0.0172 33693TIP3 H257654 8.792 8.101 9.990 2.8207 0.7765 -0.1331 33694TIP3 OH257655 8.170 1.284 1.885 -0.2802 -0.3700 -0.2256 33694TIP3 H157656 8.123 1.206 1.855 0.0219 -1.0852 1.1016 33694TIP3 H257657 8.102 1.350 1.897 -0.5902 -0.5441 -0.9663 33695TIP3 OH257658 9.394 7.627 4.511 -0.1460 -0.2339 0.0794 33695TIP3 H157659 9.412 7.596 4.600 -1.0503 1.7643 1.0042 33695TIP3 H257660 9.353 7.712 4.522 -0.0606 0.1940 -2.2820 33696TIP3 OH257661 9.048 1.798 9.670 0.2038 -0.3372 0.2411 33696TIP3 H157662 9.037 1.719 9.616 -3.7713 1.3389 -1.8194 33696TIP3 H257663 8.979 1.793 9.735 0.4897 0.9968 0.6851 33697TIP3 OH257664 9.673 11.835 1.431 -0.0721 0.0247 0.7891 33697TIP3 H157665 9.684 11.780 1.354 -2.1010 -0.8048 1.0040 33697TIP3 H257666 9.711 11.920 1.407 -2.0431 0.3194 -1.7688 33698TIP3 OH257667 0.526 6.754 0.398 -0.9880 -0.7081 0.7280 33698TIP3 H157668 0.485 6.837 0.377 -0.3735 -0.9753 -1.8300 33698TIP3 H257669 0.472 6.688 0.354 -0.4077 -1.4811 1.1465 33699TIP3 OH257670 4.440 5.332 3.200 -0.1704 0.6090 0.0209 33699TIP3 H157671 4.518 5.294 3.160 -0.9405 0.7488 -1.7048 33699TIP3 H257672 4.411 5.399 3.138 -1.5324 0.7111 0.7291 33700TIP3 OH257673 11.618 3.314 11.627 0.0144 0.3084 0.3088 33700TIP3 H157674 11.686 3.350 11.570 -1.8747 2.9711 -0.4840 33700TIP3 H257675 11.651 3.326 11.716 1.0026 0.5526 -0.0812 33701TIP3 OH257676 3.508 2.062 0.124 0.1230 0.3735 -0.1948 33701TIP3 H157677 3.588 2.011 0.135 0.3021 0.1415 -2.2868 33701TIP3 H257678 3.462 2.019 0.052 -1.2964 1.2513 0.1514 33702TIP3 OH257679 11.816 3.740 9.410 -0.1770 0.2225 0.3136 33702TIP3 H157680 11.783 3.654 9.385 -1.0099 0.7757 -0.5525 33702TIP3 H257681 11.748 3.776 9.467 -0.1497 0.5798 0.1192 33703TIP3 OH257682 7.686 9.795 1.947 -0.2843 -0.2709 -0.6514 33703TIP3 H157683 7.778 9.775 1.931 0.0478 0.2678 0.4752 33703TIP3 H257684 7.641 9.767 1.868 1.1187 1.3265 -2.0908 33704TIP3 OH257685 0.980 11.845 0.708 0.2649 0.3085 -0.2486 33704TIP3 H157686 0.999 11.862 0.616 -0.3211 -0.2421 -0.4798 33704TIP3 H257687 0.947 11.755 0.709 1.3682 -0.1115 0.6576 33705TIP3 OH257688 8.061 6.720 2.370 0.3017 -0.0881 -0.3123 33705TIP3 H157689 8.000 6.648 2.352 -0.5349 0.5172 0.0359 33705TIP3 H257690 8.021 6.768 2.442 0.7495 0.8457 -0.6672 33706TIP3 OH257691 4.447 11.795 12.147 0.0387 -0.1129 0.4455 33706TIP3 H157692 4.389 11.812 12.222 0.5159 -0.1222 0.8177 33706TIP3 H257693 4.387 11.767 12.077 -0.6258 1.6282 0.2607 33707TIP3 OH257694 1.700 7.564 0.628 -0.1809 0.4550 0.4610 33707TIP3 H157695 1.781 7.524 0.660 0.3101 1.3148 0.3194 33707TIP3 H257696 1.692 7.533 0.538 -0.3072 -0.0646 0.6435 33708TIP3 OH257697 4.901 6.532 11.129 -0.2412 -0.6878 -0.1636 33708TIP3 H157698 4.889 6.581 11.210 0.7766 -0.6298 -0.0386 33708TIP3 H257699 4.917 6.599 11.062 -2.9879 -0.5826 -0.8423 33709TIP3 OH257700 0.007 8.366 3.610 -0.1346 -0.2585 0.2572 33709TIP3 H157701 0.082 8.418 3.581 -0.3434 0.3268 0.7354 33709TIP3 H257702 0.038 8.322 3.689 0.7255 -2.5619 -1.2873 33710TIP3 OH257703 4.632 4.531 0.428 -0.1727 0.8036 -0.4343 33710TIP3 H157704 4.614 4.562 0.340 1.3275 1.0416 -0.6857 33710TIP3 H257705 4.656 4.610 0.477 0.8903 0.4426 -0.3397 33711TIP3 OH257706 11.483 2.512 1.450 0.3758 -0.0937 -0.5914 33711TIP3 H157707 11.429 2.585 1.481 -0.5184 -0.6783 -0.7520 33711TIP3 H257708 11.562 2.554 1.415 0.8737 0.6702 1.3297 33712TIP3 OH257709 11.859 2.030 11.732 0.1899 -0.0487 0.2905 33712TIP3 H157710 11.886 1.947 11.694 -0.1040 -0.1188 0.2313 33712TIP3 H257711 11.890 2.096 11.670 2.6537 0.0778 1.5531 33713TIP3 OH257712 7.300 8.928 10.563 0.0158 -1.0285 0.1627 33713TIP3 H157713 7.213 8.966 10.560 0.1636 -0.7168 -0.3190 33713TIP3 H257714 7.314 8.894 10.474 -0.4631 -3.0163 0.7907 33714TIP3 OH257715 2.461 7.417 10.576 -0.5350 0.0354 -0.1843 33714TIP3 H157716 2.387 7.385 10.628 -0.0726 -0.9398 -0.1051 33714TIP3 H257717 2.517 7.463 10.640 0.1986 -1.4447 0.2892 33715TIP3 OH257718 6.520 10.262 2.436 0.1138 -0.1384 0.1190 33715TIP3 H157719 6.433 10.229 2.457 0.1319 0.7524 1.7390 33715TIP3 H257720 6.553 10.296 2.519 0.5996 2.7064 -1.1349 33716TIP3 OH257721 9.103 8.184 11.712 0.2147 -0.7742 0.5966 33716TIP3 H157722 9.192 8.200 11.745 -0.2036 1.6822 0.6752 33716TIP3 H257723 9.100 8.229 11.628 -1.0359 -0.6308 0.7094 33717TIP3 OH257724 10.464 4.400 3.168 0.3527 -0.1358 0.1532 33717TIP3 H157725 10.519 4.447 3.105 0.7229 -1.1006 -0.2551 33717TIP3 H257726 10.479 4.445 3.251 -1.3466 2.1720 -0.6927 33718TIP3 OH257727 2.162 11.340 9.161 0.0215 -0.2348 0.3878 33718TIP3 H157728 2.077 11.374 9.134 1.2987 1.2863 -2.1751 33718TIP3 H257729 2.189 11.398 9.233 -1.3335 -1.1890 1.7320 33719TIP3 OH257730 4.155 10.512 10.707 -0.4302 0.5527 0.5784 33719TIP3 H157731 4.105 10.537 10.630 0.3972 0.7410 0.0977 33719TIP3 H257732 4.103 10.442 10.747 -0.5374 -0.0173 -0.5223 33720TIP3 OH257733 6.652 1.221 11.689 0.2478 0.2501 0.1767 33720TIP3 H157734 6.578 1.164 11.711 1.2384 -0.9692 0.4102 33720TIP3 H257735 6.687 1.185 11.607 -0.2266 1.6535 -0.6950 33721TIP3 OH257736 9.411 0.490 2.921 0.6766 -0.0623 0.1945 33721TIP3 H157737 9.388 0.545 2.845 -0.7919 -0.4298 0.3322 33721TIP3 H257738 9.470 0.424 2.885 -0.2376 -0.4198 -0.7175 33722TIP3 OH257739 8.111 2.705 2.656 0.5235 -0.2977 0.0482 33722TIP3 H157740 8.081 2.788 2.692 -2.6740 -1.4482 0.2879 33722TIP3 H257741 8.159 2.731 2.577 -1.8537 1.7861 -0.8725 33723TIP3 OH257742 6.611 10.265 4.105 -0.3063 -0.4966 0.1714 33723TIP3 H157743 6.638 10.187 4.155 -1.0384 -0.8433 0.0332 33723TIP3 H257744 6.616 10.337 4.168 -1.4633 -0.9684 0.8194 33724TIP3 OH257745 5.440 9.802 1.342 -0.0734 -0.3987 -0.1603 33724TIP3 H157746 5.486 9.784 1.425 -0.0760 -0.1341 -0.1014 33724TIP3 H257747 5.489 9.752 1.277 1.5611 1.4248 -0.4474 33725TIP3 OH257748 8.559 3.224 8.246 -0.0740 -0.1654 0.0842 33725TIP3 H157749 8.520 3.310 8.232 -0.1635 -0.1759 0.2573 33725TIP3 H257750 8.505 3.185 8.315 -0.8809 -0.8925 -0.9281 33726TIP3 OH257751 4.864 4.747 10.903 0.2530 -0.8368 -0.1452 33726TIP3 H157752 4.829 4.775 10.988 -0.2501 -1.0746 -0.2677 33726TIP3 H257753 4.883 4.654 10.915 0.3465 -0.8286 -0.2392 33727TIP3 OH257754 4.137 0.796 10.441 0.4263 0.1410 0.2335 33727TIP3 H157755 4.205 0.771 10.379 0.2832 0.0082 0.1271 33727TIP3 H257756 4.094 0.871 10.401 0.5897 0.3017 0.3576 33728TIP3 OH257757 11.045 5.096 8.891 0.0045 0.1351 -0.7345 33728TIP3 H157758 10.992 5.112 8.813 -0.8483 0.6213 -0.0717 33728TIP3 H257759 11.135 5.113 8.863 -0.3851 1.2857 -1.3623 33729TIP3 OH257760 2.062 7.409 1.686 -0.1067 0.0058 -0.1721 33729TIP3 H157761 2.146 7.422 1.730 -1.0203 -0.0277 1.6599 33729TIP3 H257762 2.084 7.367 1.603 1.6386 -0.4777 0.5049 33730TIP3 OH257763 2.728 11.267 0.633 -0.7183 0.7073 -0.1060 33730TIP3 H157764 2.801 11.314 0.673 -0.1783 1.6916 -2.0639 33730TIP3 H257765 2.748 11.268 0.539 -2.4689 -0.4049 -0.5470 33731TIP3 OH257766 11.906 11.063 10.150 0.2496 0.2406 0.5411 33731TIP3 H157767 11.812 11.048 10.160 -0.0133 1.2524 -0.2913 33731TIP3 H257768 11.935 10.991 10.093 -0.3433 0.8385 -0.5520 33732TIP3 OH257769 5.222 5.486 0.094 0.1524 0.7952 0.7750 33732TIP3 H157770 5.254 5.536 0.169 -0.7124 1.3950 0.7622 33732TIP3 H257771 5.165 5.420 0.132 -0.7307 1.4497 0.6328 33733TIP3 OH257772 5.110 0.829 11.886 -0.0712 0.1301 -0.2072 33733TIP3 H157773 5.170 0.778 11.833 2.3319 0.7422 1.7185 33733TIP3 H257774 5.050 0.869 11.824 3.2492 1.7443 -2.6699 33734TIP3 OH257775 4.483 4.466 10.219 0.6024 -0.3079 0.4721 33734TIP3 H157776 4.576 4.448 10.232 0.5987 -1.4341 -0.8821 33734TIP3 H257777 4.441 4.435 10.299 1.2336 -1.1776 0.4720 33735TIP3 OH257778 3.524 3.083 1.924 -0.0177 0.4161 -0.1469 33735TIP3 H157779 3.496 2.992 1.913 -0.7108 0.6702 -0.5143 33735TIP3 H257780 3.488 3.109 2.009 0.1183 0.3701 -0.0751 33736TIP3 OH257781 3.637 4.161 1.728 -0.2351 -0.2795 -0.7190 33736TIP3 H157782 3.658 4.068 1.740 0.1229 -0.6105 -3.3827 33736TIP3 H257783 3.707 4.194 1.671 -0.5787 1.5492 -0.1510 33737TIP3 OH257784 9.904 7.682 10.573 -0.1881 0.1529 -0.1062 33737TIP3 H157785 9.964 7.728 10.515 -0.9177 1.1888 -0.0736 33737TIP3 H257786 9.954 7.666 10.653 0.1879 0.5951 -0.2512 33738TIP3 OH257787 6.331 5.083 2.394 -1.0295 0.6939 -0.3258 33738TIP3 H157788 6.250 5.132 2.379 -2.3811 -1.1939 0.3753 33738TIP3 H257789 6.331 5.016 2.326 0.2700 1.0299 -0.6746 33739TIP3 OH257790 9.191 11.444 9.641 0.0994 0.2316 -0.3382 33739TIP3 H157791 9.154 11.473 9.557 0.0796 -0.4592 -0.5725 33739TIP3 H257792 9.236 11.521 9.674 -0.1989 0.6206 -0.8144 33740TIP3 OH257793 3.664 2.673 0.275 -0.3969 0.0448 -0.2103 33740TIP3 H157794 3.655 2.630 0.360 -0.4700 1.5782 0.5909 33740TIP3 H257795 3.628 2.761 0.288 -0.2069 0.3899 -1.7709 33741TIP3 OH257796 2.599 6.488 2.163 -0.0980 0.1818 0.3745 33741TIP3 H157797 2.518 6.540 2.171 0.8516 1.9433 -0.7411 33741TIP3 H257798 2.645 6.527 2.089 1.4387 -1.2845 0.4972 33742TIP3 OH257799 2.781 4.856 12.124 0.3293 0.2767 -0.1032 33742TIP3 H157800 2.781 4.776 12.071 -1.7124 0.4718 -0.4804 33742TIP3 H257801 2.743 4.829 12.207 -0.0383 0.7789 -0.1055 33743TIP3 OH257802 1.710 9.304 9.052 -0.6592 0.3102 0.1074 33743TIP3 H157803 1.742 9.290 9.141 -1.7448 -1.1685 0.2899 33743TIP3 H257804 1.658 9.227 9.032 0.8148 -0.1491 -2.4097 33744TIP3 OH257805 4.788 11.281 10.582 0.6083 -0.0026 0.1045 33744TIP3 H157806 4.777 11.323 10.667 0.3138 0.1870 -0.0267 33744TIP3 H257807 4.866 11.228 10.592 0.6111 0.0671 0.4763 33745TIP3 OH257808 10.621 1.849 0.034 0.9174 -0.0707 -0.2891 33745TIP3 H157809 10.702 1.891 0.063 2.2214 -2.3651 -0.3873 33745TIP3 H257810 10.638 1.825 -0.057 -0.3560 0.5018 -0.6936 33746TIP3 OH257811 3.211 1.943 4.164 0.3952 0.4620 0.1563 33746TIP3 H157812 3.148 1.871 4.156 0.4442 0.5118 -0.7952 33746TIP3 H257813 3.267 1.917 4.236 -1.3872 0.9354 1.8011 33747TIP3 OH257814 1.570 4.512 10.839 -0.3551 1.3707 1.3055 33747TIP3 H157815 1.500 4.538 10.780 0.1440 -0.3125 -0.1209 33747TIP3 H257816 1.541 4.429 10.876 0.6245 0.9413 1.1399 33748TIP3 OH257817 0.124 3.089 3.551 0.0385 0.1526 -0.4963 33748TIP3 H157818 0.150 3.057 3.637 0.5972 -1.5359 -1.2629 33748TIP3 H257819 0.054 3.152 3.569 -1.4021 -1.7938 1.0791 33749TIP3 OH257820 4.287 11.359 3.966 0.6032 -0.1251 0.3732 33749TIP3 H157821 4.197 11.392 3.961 0.7584 0.0980 -1.5492 33749TIP3 H257822 4.288 11.306 4.047 -2.0340 -2.3574 -0.8605 33750TIP3 OH257823 11.357 3.165 2.743 -0.6127 0.0160 0.3556 33750TIP3 H157824 11.308 3.090 2.711 0.2294 -0.4226 0.0784 33750TIP3 H257825 11.441 3.160 2.699 -0.0677 0.3865 1.3205 33751TIP3 OH257826 4.610 9.825 1.906 0.0083 0.3442 0.1850 33751TIP3 H157827 4.692 9.800 1.864 0.7179 0.2214 1.5651 33751TIP3 H257828 4.546 9.830 1.835 0.9517 -0.6529 -0.7682 33752TIP3 OH257829 7.806 4.876 4.340 -0.1629 0.2021 0.0740 33752TIP3 H157830 7.727 4.869 4.392 -1.1240 -1.3450 -1.4758 33752TIP3 H257831 7.875 4.840 4.396 -0.5656 1.3746 1.3652 33753TIP3 OH257832 0.339 0.641 1.613 -0.3558 -0.5559 0.6197 33753TIP3 H157833 0.279 0.609 1.680 -2.1709 -2.2172 -1.6471 33753TIP3 H257834 0.330 0.579 1.541 -0.2994 2.3502 -2.0980 33754TIP3 OH257835 10.898 9.009 2.017 -0.1408 0.5871 -0.6284 33754TIP3 H157836 10.940 9.088 1.983 0.9315 -0.2845 -1.3906 33754TIP3 H257837 10.970 8.953 2.045 -0.9299 0.7168 1.9517 33755TIP3 OH257838 5.015 2.546 12.623 0.1540 -0.6659 0.0701 33755TIP3 H157839 4.969 2.525 12.542 1.3260 -0.1881 -0.7406 33755TIP3 H257840 4.945 2.554 12.688 -0.8277 -0.8721 -0.9243 33756TIP3 OH257841 9.098 2.907 10.628 -0.2601 0.2169 0.2783 33756TIP3 H157842 9.169 2.850 10.599 0.1711 0.2623 1.1999 33756TIP3 H257843 9.138 2.993 10.640 -0.7195 0.5160 -0.2750 33757TIP3 OH257844 11.219 6.732 1.170 -0.2026 -0.3694 -0.2635 33757TIP3 H157845 11.243 6.667 1.103 -1.6898 -0.4811 -0.7092 33757TIP3 H257846 11.216 6.681 1.251 1.3609 -0.2823 -0.1087 33758TIP3 OH257847 8.665 1.386 0.791 -0.1193 -0.7859 -0.0290 33758TIP3 H157848 8.641 1.294 0.800 -1.9840 -0.2549 0.8729 33758TIP3 H257849 8.656 1.421 0.880 1.2070 0.1444 -0.2384 33759TIP3 OH257850 11.624 9.642 12.095 0.8142 -0.0079 -0.7591 33759TIP3 H157851 11.652 9.570 12.151 1.0451 1.5431 1.2338 33759TIP3 H257852 11.625 9.719 12.152 -0.2036 1.4519 -2.5816 33760TIP3 OH257853 6.807 11.195 2.787 0.1855 0.2984 -0.0660 33760TIP3 H157854 6.719 11.232 2.776 -0.4295 -0.7401 1.0740 33760TIP3 H257855 6.864 11.256 2.740 -1.1895 0.7087 -1.3186 33761TIP3 OH257856 6.223 3.820 9.117 -0.8587 0.9364 -0.1222 33761TIP3 H157857 6.198 3.787 9.031 2.5085 -3.5754 0.2549 33761TIP3 H257858 6.313 3.851 9.106 -0.4198 0.4517 1.6595 33762TIP3 OH257859 7.777 11.155 4.331 0.1911 -0.4151 -0.0489 33762TIP3 H157860 7.855 11.210 4.339 -0.3084 0.0899 1.7981 33762TIP3 H257861 7.794 11.081 4.389 0.1144 -1.3701 -1.1922 33763TIP3 OH257862 0.442 7.772 9.548 -0.3088 -0.3119 0.5420 33763TIP3 H157863 0.409 7.848 9.501 1.0098 0.6898 1.1604 33763TIP3 H257864 0.424 7.791 9.640 1.7880 0.2241 0.8934 33764TIP3 OH257865 4.645 5.060 9.736 0.0015 -0.1020 0.6397 33764TIP3 H157866 4.717 4.999 9.751 1.0281 0.8798 -0.1600 33764TIP3 H257867 4.625 5.096 9.822 3.1384 2.5248 0.4391 33765TIP3 OH257868 0.727 4.333 9.900 0.3980 -0.0880 0.1392 33765TIP3 H157869 0.810 4.288 9.915 -1.0792 -2.6045 1.4286 33765TIP3 H257870 0.734 4.414 9.950 1.8516 -0.5178 0.6920 33766TIP3 OH257871 0.886 3.896 1.053 0.0072 -0.5367 0.4897 33766TIP3 H157872 0.906 3.836 0.981 1.1927 -0.1352 0.4642 33766TIP3 H257873 0.937 3.862 1.127 0.8185 0.4973 0.4358 33767TIP3 OH257874 2.508 7.405 10.316 -0.4486 0.8440 0.0598 33767TIP3 H157875 2.496 7.422 10.410 -3.0747 2.0751 -0.4002 33767TIP3 H257876 2.510 7.492 10.276 -0.3548 0.3186 -1.1123 33768TIP3 OH257877 7.870 2.545 12.075 -0.0221 0.2706 -0.3361 33768TIP3 H157878 7.778 2.554 12.049 0.0233 -0.8961 -0.9576 33768TIP3 H257879 7.903 2.635 12.076 -1.6871 0.9471 1.9558 33769TIP3 OH257880 9.772 8.219 8.776 0.3055 -0.4510 -0.0185 33769TIP3 H157881 9.682 8.208 8.807 0.5277 -0.9300 0.4761 33769TIP3 H257882 9.766 8.284 8.706 -0.7728 -2.0171 -1.4862 33770TIP3 OH257883 2.475 1.458 10.475 0.7330 -0.0927 -0.5616 33770TIP3 H157884 2.532 1.532 10.454 0.6264 0.2438 0.3132 33770TIP3 H257885 2.535 1.384 10.485 0.7593 -0.3578 -2.3977 33771TIP3 OH257886 7.516 8.276 9.445 0.0856 -0.0921 -0.2798 33771TIP3 H157887 7.428 8.243 9.464 -0.9649 1.7340 -1.5800 33771TIP3 H257888 7.575 8.215 9.490 -1.7562 -2.2529 -0.5904 33772TIP3 OH257889 5.403 1.797 1.518 0.3089 -0.0379 -0.0919 33772TIP3 H157890 5.365 1.880 1.545 1.5119 1.2257 -2.0286 33772TIP3 H257891 5.357 1.775 1.437 0.8899 -0.5903 -0.2824 33773TIP3 OH257892 5.796 0.899 3.364 -0.2947 0.7477 -0.3034 33773TIP3 H157893 5.719 0.843 3.374 0.5891 -0.8345 -1.8401 33773TIP3 H257894 5.760 0.986 3.345 -1.6954 0.4348 0.7682 33774TIP3 OH257895 8.180 2.066 2.339 -0.0244 -0.0132 -0.1284 33774TIP3 H157896 8.209 2.055 2.430 0.1624 -0.8800 -0.2780 33774TIP3 H257897 8.085 2.070 2.345 0.0099 0.5159 0.1525 33775TIP3 OH257898 10.445 11.892 12.500 0.4689 -0.0182 0.1045 33775TIP3 H157899 10.506 11.871 12.571 -1.6552 -0.6428 1.8430 33775TIP3 H257900 10.390 11.814 12.491 -0.4369 0.7114 -1.0206 33776TIP3 OH257901 9.773 5.281 12.503 0.3210 0.1461 0.2233 33776TIP3 H157902 9.699 5.273 12.443 0.5572 -0.4327 0.0044 33776TIP3 H257903 9.749 5.226 12.578 -0.1347 1.1441 0.8417 33777TIP3 OH257904 3.587 1.237 3.195 0.1387 0.3968 0.0468 33777TIP3 H157905 3.494 1.231 3.217 0.5143 -1.7645 1.2711 33777TIP3 H257906 3.593 1.199 3.108 0.0112 -0.4452 0.4005 33778TIP3 OH257907 9.060 2.787 4.314 -0.3054 -0.0687 0.3566 33778TIP3 H157908 9.005 2.864 4.320 -0.1470 -0.0049 1.0337 33778TIP3 H257909 8.999 2.713 4.308 -0.5047 0.2053 -2.4338 33779TIP3 OH257910 0.309 6.642 11.751 -0.0508 -0.1996 -0.0906 33779TIP3 H157911 0.243 6.606 11.693 -0.7086 -1.8117 1.5536 33779TIP3 H257912 0.323 6.731 11.720 -2.6056 0.0164 -0.8132 33780TIP3 OH257913 6.532 5.597 12.396 0.5839 0.0919 0.2656 33780TIP3 H157914 6.551 5.674 12.343 0.6063 -0.6556 -0.8505 33780TIP3 H257915 6.613 5.547 12.397 0.8559 0.5067 1.7653 33781TIP3 OH257916 11.646 7.209 12.009 0.2317 -0.4705 -0.5230 33781TIP3 H157917 11.598 7.133 11.978 -0.1072 -1.0217 1.2221 33781TIP3 H257918 11.593 7.242 12.082 2.0736 -0.6488 0.9853 33782TIP3 OH257919 9.136 1.032 1.152 0.1170 0.1297 0.4615 33782TIP3 H157920 9.219 1.010 1.195 0.9334 -0.2599 -1.2405 33782TIP3 H257921 9.130 0.970 1.080 -0.7728 1.3182 -0.5200 33783TIP3 OH257922 3.909 5.281 12.038 -0.2320 0.6929 0.0437 33783TIP3 H157923 3.832 5.267 12.093 1.0360 0.1165 1.7781 33783TIP3 H257924 3.952 5.195 12.035 0.7515 1.1752 -0.2144 33784TIP3 OH257925 5.920 11.362 2.219 0.3714 -0.0048 0.5123 33784TIP3 H157926 5.877 11.308 2.285 -0.0789 -0.0614 0.1766 33784TIP3 H257927 5.977 11.420 2.270 0.9923 -0.9017 0.8640 33785TIP3 OH257928 8.177 1.659 11.694 0.4674 0.0441 0.1517 33785TIP3 H157929 8.213 1.657 11.605 0.6539 -1.4950 0.2371 33785TIP3 H257930 8.104 1.597 11.692 1.4761 -1.2689 1.4596 33786TIP3 OH257931 9.852 7.398 2.704 0.1089 -0.1927 0.2294 33786TIP3 H157932 9.776 7.384 2.760 -1.0776 -1.0519 -1.5315 33786TIP3 H257933 9.895 7.312 2.701 0.3935 -0.0461 0.1331 33787TIP3 OH257934 1.271 3.447 11.381 -0.4737 -0.4153 -0.0990 33787TIP3 H157935 1.222 3.494 11.313 1.2769 -0.2374 -1.2993 33787TIP3 H257936 1.351 3.498 11.392 -0.6475 -0.5296 2.0381 33788TIP3 OH257937 9.344 10.532 0.822 0.5305 0.4688 -0.8346 33788TIP3 H157938 9.275 10.524 0.757 -0.0576 -0.0853 -0.1574 33788TIP3 H257939 9.390 10.448 0.818 -0.6729 -0.3213 0.7342 33789TIP3 OH257940 8.699 10.736 12.611 -0.5904 0.8696 0.2602 33789TIP3 H157941 8.684 10.656 12.560 0.3408 0.6627 0.3031 33789TIP3 H257942 8.617 10.749 12.659 -0.9391 0.2347 -0.1471 33790TIP3 OH257943 4.074 0.120 11.357 -0.2437 -0.0215 0.0147 33790TIP3 H157944 4.004 0.073 11.403 -1.2731 -1.3870 -2.6740 33790TIP3 H257945 4.112 0.054 11.299 2.8564 0.8993 0.8337 33791TIP3 OH257946 10.300 8.079 9.449 -0.1090 1.1539 0.2978 33791TIP3 H157947 10.381 8.079 9.398 1.2196 -0.9701 2.2424 33791TIP3 H257948 10.289 8.169 9.477 0.4963 1.8533 -1.5554 33792TIP3 OH257949 2.277 5.236 10.771 -0.4888 0.3583 0.1638 33792TIP3 H157950 2.282 5.163 10.833 1.8923 -0.5638 -0.9774 33792TIP3 H257951 2.314 5.310 10.819 -0.7163 0.2254 0.5563 33793TIP3 OH257952 11.759 0.474 0.278 0.1351 -0.6358 0.1988 33793TIP3 H157953 11.828 0.429 0.326 0.2763 -0.6492 -0.0150 33793TIP3 H257954 11.805 0.524 0.210 -0.0563 -0.5577 0.1239 33794TIP3 OH257955 6.792 6.762 4.142 -0.5862 0.0828 -0.9965 33794TIP3 H157956 6.830 6.751 4.229 -0.2089 -0.3304 -1.2126 33794TIP3 H257957 6.863 6.800 4.090 -1.2423 1.7190 -0.7719 33795TIP3 OH257958 11.941 9.955 1.324 0.3290 0.1258 -0.0650 33795TIP3 H157959 11.853 9.993 1.334 -1.3757 -3.0576 -1.5117 33795TIP3 H257960 11.954 9.905 1.405 0.3495 -0.2174 -0.2786 33796TIP3 OH257961 6.830 3.176 2.604 0.4945 -0.4120 0.4194 33796TIP3 H157962 6.912 3.194 2.558 -0.0683 -0.2863 -0.5401 33796TIP3 H257963 6.781 3.258 2.599 0.0020 -0.7074 0.3518 33797TIP3 OH257964 10.069 1.791 10.362 0.0062 -0.2891 -0.1365 33797TIP3 H157965 10.125 1.820 10.290 1.2751 -0.3257 0.8055 33797TIP3 H257966 9.987 1.766 10.319 0.2259 1.0093 -1.4107 33798TIP3 OH257967 7.713 4.043 9.101 -0.1142 0.0941 -0.1447 33798TIP3 H157968 7.797 4.084 9.082 0.1092 -0.4274 -0.2960 33798TIP3 H257969 7.724 3.951 9.077 0.3459 -0.7332 2.8068 33799TIP3 OH257970 7.797 9.967 9.929 0.2594 0.3716 0.1368 33799TIP3 H157971 7.764 9.924 9.850 -0.9504 2.4428 -0.5534 33799TIP3 H257972 7.719 9.980 9.983 0.7022 1.0823 0.6192 33800TIP3 OH257973 4.927 11.266 3.022 -0.7239 0.2363 -0.2471 33800TIP3 H157974 4.844 11.303 3.052 -0.4910 0.1589 0.5126 33800TIP3 H257975 4.988 11.340 3.022 -0.3578 -0.0564 0.8874 33801TIP3 OH257976 5.854 8.547 9.505 0.0903 -0.3640 -0.1962 33801TIP3 H157977 5.768 8.534 9.543 0.5382 -0.7411 0.7293 33801TIP3 H257978 5.860 8.483 9.435 0.0446 -1.1386 0.4948 33802TIP3 OH257979 11.638 8.357 2.757 -0.1700 -0.5704 0.3203 33802TIP3 H157980 11.582 8.358 2.835 -1.2235 -0.8727 -0.4092 33802TIP3 H257981 11.647 8.449 2.733 1.7916 -0.2992 1.9069 33803TIP3 OH257982 10.761 9.048 9.689 0.2475 -0.8969 -0.3682 33803TIP3 H157983 10.842 9.094 9.671 0.7602 -1.4652 0.4158 33803TIP3 H257984 10.715 9.046 9.605 0.6215 0.2298 -0.6134 33804TIP3 OH257985 4.679 0.435 9.123 0.2892 -0.2953 0.7307 33804TIP3 H157986 4.625 0.496 9.074 0.7755 -1.6600 -1.6722 33804TIP3 H257987 4.670 0.462 9.214 -1.3260 1.8729 -0.0004 33805TIP3 OH257988 8.306 6.968 0.428 -0.0551 0.1648 0.7572 33805TIP3 H157989 8.340 7.048 0.469 1.5288 -0.1327 0.1015 33805TIP3 H257990 8.384 6.917 0.406 -1.0041 -1.2731 0.5429 33806TIP3 OH257991 8.080 11.797 4.281 0.5571 0.0779 0.1988 33806TIP3 H157992 7.988 11.800 4.256 0.8021 0.1860 -0.7610 33806TIP3 H257993 8.101 11.888 4.304 0.6325 0.2334 -0.4450 33807TIP3 OH257994 8.051 3.472 3.477 -0.2236 0.1971 -0.1899 33807TIP3 H157995 8.131 3.512 3.444 -0.0757 -0.3702 -0.5394 33807TIP3 H257996 7.981 3.518 3.431 -0.0112 -0.7329 -1.5158 33808TIP3 OH257997 7.936 8.329 1.725 -0.1364 0.0863 0.3734 33808TIP3 H157998 7.975 8.261 1.780 -1.1005 -0.1959 0.7381 33808TIP3 H257999 7.948 8.410 1.775 1.5409 0.3087 -0.3311 33809TIP3 OH258000 10.920 6.308 1.245 -0.7352 -0.3033 -0.3614 33809TIP3 H158001 10.922 6.296 1.340 -0.9877 0.3152 -0.2762 33809TIP3 H258002 10.909 6.220 1.210 1.0760 -0.7617 0.1191 33810TIP3 OH258003 2.111 0.553 9.413 -0.2067 0.1921 0.0084 33810TIP3 H158004 2.105 0.484 9.479 0.1583 0.7113 0.5887 33810TIP3 H258005 2.184 0.608 9.441 -2.9515 3.2181 1.8843 33811TIP3 OH258006 3.152 6.348 3.397 -0.2985 -0.5422 0.4501 33811TIP3 H158007 3.218 6.287 3.365 1.1543 0.0621 2.1134 33811TIP3 H258008 3.175 6.431 3.356 -0.6962 -0.5617 0.1869 33812TIP3 OH258009 8.436 10.634 3.464 -0.3361 -0.3001 -0.1337 33812TIP3 H158010 8.479 10.572 3.523 2.3995 2.3120 0.8866 33812TIP3 H258011 8.364 10.671 3.516 0.0490 -0.3491 0.4543 33813TIP3 OH258012 5.579 6.851 3.103 -0.2373 -0.5466 -0.0603 33813TIP3 H158013 5.517 6.828 3.034 -1.9767 0.5115 1.0766 33813TIP3 H258014 5.569 6.783 3.169 -0.3612 -0.2558 0.2256 33814TIP3 OH258015 10.938 1.354 0.895 -0.3768 -0.1622 -0.0623 33814TIP3 H158016 10.990 1.400 0.830 -0.1940 -0.4592 -0.1296 33814TIP3 H258017 10.886 1.291 0.843 2.1574 -2.7577 0.2930 33815TIP3 OH258018 1.417 6.411 4.151 -0.1072 -0.1506 0.0308 33815TIP3 H158019 1.459 6.327 4.172 -1.7129 -0.7058 1.3274 33815TIP3 H258020 1.457 6.473 4.212 2.7359 0.6503 -2.4240 33816TIP3 OH258021 3.633 5.754 9.335 -0.0951 0.0859 0.3784 33816TIP3 H158022 3.678 5.677 9.301 1.2208 -0.0936 2.3389 33816TIP3 H258023 3.702 5.819 9.347 -0.8296 0.8002 0.7994 33817TIP3 OH258024 9.557 0.908 10.420 0.4312 0.3343 -0.1129 33817TIP3 H158025 9.639 0.894 10.468 0.6260 -1.3452 -0.8380 33817TIP3 H258026 9.492 0.858 10.470 0.4404 -0.6129 -0.9947 33818TIP3 OH258027 1.252 10.818 12.124 -0.3917 0.6792 0.1376 33818TIP3 H158028 1.233 10.848 12.035 -1.8240 -2.9787 -0.9699 33818TIP3 H258029 1.167 10.796 12.161 0.3336 0.5238 1.7915 33819TIP3 OH258030 9.235 6.461 3.128 -0.3240 1.0862 0.4142 33819TIP3 H158031 9.227 6.496 3.217 1.5133 -0.1867 1.1325 33819TIP3 H258032 9.302 6.515 3.087 -2.0273 2.4836 -0.6999 33820TIP3 OH258033 3.185 10.817 9.848 0.4369 -0.2761 0.5859 33820TIP3 H158034 3.267 10.867 9.852 0.7834 -0.5367 -1.8924 33820TIP3 H258035 3.212 10.726 9.846 -0.0262 -0.4435 1.4126 33821TIP3 OH258036 0.232 5.360 3.208 -0.1890 -0.5479 -0.0120 33821TIP3 H158037 0.140 5.335 3.213 -0.0730 -1.1031 -0.5703 33821TIP3 H258038 0.230 5.455 3.196 -0.6828 -0.5230 0.2637 33822TIP3 OH258039 8.622 1.125 0.005 0.1455 0.1102 -0.0374 33822TIP3 H158040 8.660 1.214 0.002 -1.3909 0.7611 -1.9773 33822TIP3 H258041 8.681 1.077 0.062 0.1551 2.7849 2.4771 33823TIP3 OH258042 9.814 3.247 10.628 0.3141 1.2694 -0.2415 33823TIP3 H158043 9.848 3.336 10.625 1.1716 1.0133 1.1848 33823TIP3 H258044 9.788 3.234 10.719 -1.5916 0.6857 -0.8167 33824TIP3 OH258045 2.575 10.493 0.084 0.3730 -1.0159 0.2754 33824TIP3 H158046 2.547 10.409 0.119 1.8633 -1.3774 0.7039 33824TIP3 H258047 2.646 10.470 0.024 2.1708 0.0214 1.8882 33825TIP3 OH258048 3.591 11.183 9.617 -0.2922 -0.1843 0.3606 33825TIP3 H158049 3.536 11.104 9.620 1.3113 -1.4300 -1.4597 33825TIP3 H258050 3.545 11.242 9.557 -2.0160 0.7806 2.4818 33826TIP3 OH258051 0.296 10.912 1.042 0.4674 0.0993 0.3977 33826TIP3 H158052 0.229 10.978 1.025 1.3054 0.4625 -1.7963 33826TIP3 H258053 0.252 10.848 1.098 -1.8139 0.2081 -1.1195 33827TIP3 OH258054 1.280 9.312 8.975 0.0558 -0.6368 0.2251 33827TIP3 H158055 1.245 9.295 9.062 0.1673 -0.3572 0.3260 33827TIP3 H258056 1.278 9.407 8.966 1.6694 -0.5358 0.6081 33828TIP3 OH258057 11.157 8.983 10.024 -0.0853 -0.6106 -0.6034 33828TIP3 H158058 11.191 9.070 10.007 -0.4568 0.1446 1.9816 33828TIP3 H258059 11.227 8.938 10.071 -0.5550 -1.0638 -0.3243 33829TIP3 OH258060 9.134 0.872 3.559 -0.7315 -0.3263 0.2087 33829TIP3 H158061 9.195 0.800 3.576 2.4341 2.1733 0.3123 33829TIP3 H258062 9.160 0.940 3.620 -3.8982 0.8653 0.4315 33830TIP3 OH258063 1.719 9.921 10.293 0.3878 -0.1463 -0.2983 33830TIP3 H158064 1.692 9.886 10.208 0.4450 -0.1731 -0.3059 33830TIP3 H258065 1.682 10.010 10.295 1.5002 0.3497 -0.9102 33831TIP3 OH258066 8.109 3.287 0.659 -0.4200 -0.5082 -0.0602 33831TIP3 H158067 8.158 3.320 0.584 0.5446 -1.2298 0.2328 33831TIP3 H258068 8.131 3.194 0.664 0.4958 -0.2485 1.8229 33832TIP3 OH258069 11.880 3.745 2.625 0.3815 0.4443 0.2428 33832TIP3 H158070 11.952 3.736 2.562 0.6354 -1.9860 0.7505 33832TIP3 H258071 11.801 3.743 2.572 0.5884 -1.6248 -0.0684 33833TIP3 OH258072 1.650 6.079 9.115 -0.6221 -0.6501 -0.5715 33833TIP3 H158073 1.665 6.155 9.059 -0.1124 -1.1304 -1.1058 33833TIP3 H258074 1.574 6.103 9.168 -0.0403 0.4888 -0.2357 33834TIP3 OH258075 7.160 8.194 12.194 -0.4305 0.4779 -0.1516 33834TIP3 H158076 7.075 8.150 12.186 -0.5014 0.9521 -3.1568 33834TIP3 H258077 7.167 8.216 12.287 -2.0287 -2.5383 0.7963 33835TIP3 OH258078 10.008 7.620 3.832 0.1317 0.3282 -0.4728 33835TIP3 H158079 10.052 7.591 3.753 0.7496 -0.1624 0.0441 33835TIP3 H258080 9.923 7.576 3.829 0.7247 -0.8794 -0.1324 33836TIP3 OH258081 6.323 4.529 10.564 0.1469 -0.7085 0.1072 33836TIP3 H158082 6.397 4.469 10.562 0.1853 -0.6611 0.0921 33836TIP3 H258083 6.360 4.613 10.538 0.0715 -0.7032 0.0146 33837TIP3 OH258084 3.775 11.105 10.977 0.3497 -0.1018 0.3579 33837TIP3 H158085 3.792 11.048 10.902 -2.4084 -1.2294 0.4434 33837TIP3 H258086 3.803 11.053 11.053 -0.1356 -0.4837 0.2877 33838TIP3 OH258087 5.178 10.058 8.128 -0.1096 0.2509 -0.3067 33838TIP3 H158088 5.202 10.125 8.192 0.6555 -0.0748 -0.2518 33838TIP3 H258089 5.105 10.097 8.080 -0.4089 0.6704 0.4688 33839TIP3 OH258090 10.951 10.557 3.533 -0.0235 -0.3852 -0.4438 33839TIP3 H158091 10.890 10.577 3.462 0.7470 1.6741 -0.5991 33839TIP3 H258092 11.001 10.638 3.545 -0.8440 -0.2822 3.1910 33840TIP3 OH258093 1.651 2.825 -0.005 0.0542 0.4798 0.2673 33840TIP3 H158094 1.701 2.903 -0.028 2.7213 -0.8615 1.1584 33840TIP3 H258095 1.611 2.845 0.079 2.2257 0.3367 1.4014 33841TIP3 OH258096 7.081 8.455 8.686 0.2286 0.0566 -0.5269 33841TIP3 H158097 7.083 8.497 8.773 1.2199 0.4696 -0.7293 33841TIP3 H258098 7.012 8.501 8.639 -1.2893 -1.1130 0.4831 33842TIP3 OH258099 6.015 1.316 3.424 0.1287 0.5056 -0.4550 33842TIP3 H158100 6.064 1.294 3.344 1.9012 -1.1074 0.9617 33842TIP3 H258101 5.975 1.234 3.451 -0.3005 0.9843 0.4148 33843TIP3 OH258102 6.105 9.786 2.714 -0.3481 0.5153 0.6235 33843TIP3 H158103 6.070 9.861 2.761 -2.1741 -0.9892 1.8376 33843TIP3 H258104 6.042 9.716 2.731 2.4073 -1.9644 1.4579 33844TIP3 OH258105 7.327 1.796 3.994 -0.1089 -0.1918 -0.4364 33844TIP3 H158106 7.286 1.738 4.058 1.1814 -1.0241 -0.3259 33844TIP3 H258107 7.283 1.880 4.005 -1.9446 -1.0986 -0.5131 33845TIP3 OH258108 4.304 10.256 10.754 0.0352 -0.2120 0.2063 33845TIP3 H158109 4.223 10.218 10.790 -0.0600 -0.1548 0.0514 33845TIP3 H258110 4.284 10.349 10.743 -0.3131 -0.4167 -1.0408 33846TIP3 OH258111 -0.018 5.643 10.167 0.9910 0.3142 0.0134 33846TIP3 H158112 0.067 5.682 10.188 1.4187 -0.4178 -0.3093 33846TIP3 H258113 -0.012 5.624 10.073 1.1674 -1.3583 0.3263 33847TIP3 OH258114 9.913 2.766 9.261 0.2824 -0.7310 -0.4397 33847TIP3 H158115 9.962 2.824 9.201 -1.0643 -0.7373 -1.6021 33847TIP3 H258116 9.822 2.796 9.254 -0.0685 -1.4426 0.8098 33848TIP3 OH258117 8.958 9.697 12.403 0.5253 0.4488 -1.0725 33848TIP3 H158118 8.907 9.772 12.371 -2.5526 -1.1517 -0.3570 33848TIP3 H258119 8.958 9.635 12.331 -0.5694 -0.4683 -0.3220 33849TIP3 OH258120 11.277 1.984 3.024 -0.6906 0.8217 0.1784 33849TIP3 H158121 11.198 1.949 2.983 -0.2749 -0.4494 0.4160 33849TIP3 H258122 11.309 1.912 3.079 -0.1666 1.8189 1.2223 33850TIP3 OH258123 1.251 8.306 9.241 0.1066 0.2748 -0.3352 33850TIP3 H158124 1.201 8.228 9.265 1.9890 -0.7524 0.4582 33850TIP3 H258125 1.202 8.345 9.168 -1.7261 -0.7394 0.3115 33851TIP3 OH258126 6.260 8.364 12.673 0.8199 0.7119 -0.1214 33851TIP3 H158127 6.291 8.392 12.587 0.4692 0.5964 -0.2872 33851TIP3 H258128 6.221 8.278 12.657 1.7479 0.1926 0.3563 33852TIP3 OH258129 0.751 8.218 1.368 0.4383 0.1031 0.1830 33852TIP3 H158130 0.697 8.222 1.447 -0.6243 -4.4956 0.0155 33852TIP3 H258131 0.840 8.207 1.401 0.3104 0.5355 0.6860 33853TIP3 OH258132 0.497 8.407 10.514 0.1277 0.3016 0.3090 33853TIP3 H158133 0.479 8.443 10.427 -0.4710 0.1319 0.3535 33853TIP3 H258134 0.572 8.456 10.546 1.9438 -1.2635 -1.2912 33854TIP3 OH258135 3.680 0.989 8.823 0.3327 0.1496 -0.0106 33854TIP3 H158136 3.691 1.082 8.802 -0.0367 0.9656 3.0202 33854TIP3 H258137 3.604 0.962 8.771 -0.2416 1.8489 -0.1078 33855TIP3 OH258138 11.368 8.148 12.278 0.0439 0.0993 0.2203 33855TIP3 H158139 11.396 8.234 12.310 -0.2057 0.7280 -1.1938 33855TIP3 H258140 11.369 8.093 12.356 1.3356 1.0871 0.9431 33856TIP3 OH258141 10.054 4.975 3.682 0.0651 0.5113 0.0664 33856TIP3 H158142 10.124 5.030 3.647 1.9747 -1.4000 0.6720 33856TIP3 H258143 10.049 4.998 3.774 1.7731 -1.0921 0.6303 33857TIP3 OH258144 2.233 7.895 2.066 -0.4349 0.2112 0.1672 33857TIP3 H158145 2.175 7.942 2.006 -0.3862 1.5258 1.1006 33857TIP3 H258146 2.321 7.909 2.029 -0.5934 -0.8376 -0.6347 33858TIP3 OH258147 4.322 8.744 2.410 0.2798 0.0830 0.5716 33858TIP3 H158148 4.292 8.705 2.328 -0.3558 1.0258 0.3378 33858TIP3 H258149 4.280 8.692 2.478 -1.0200 0.6937 0.2582 33859TIP3 OH258150 1.870 0.757 8.647 -0.0978 0.3813 -0.2010 33859TIP3 H158151 1.952 0.794 8.679 -0.1190 0.4830 -0.2618 33859TIP3 H258152 1.876 0.764 8.551 -0.7667 1.6825 -0.1619 33860TIP3 OH258153 8.928 4.691 2.133 0.3376 -0.2231 -0.2829 33860TIP3 H158154 8.860 4.627 2.157 0.1164 -0.7023 -2.0555 33860TIP3 H258155 8.942 4.741 2.213 -1.3162 -0.8373 0.4492 33861TIP3 OH258156 11.350 11.739 11.574 -0.4157 0.2131 -0.3368 33861TIP3 H158157 11.390 11.711 11.656 -2.3550 -2.0150 -0.0432 33861TIP3 H258158 11.422 11.777 11.524 1.1080 0.3338 1.8101 33862TIP3 OH258159 4.822 8.357 1.039 0.2766 0.1367 -0.4277 33862TIP3 H158160 4.757 8.321 0.979 -0.2649 0.5668 -0.1042 33862TIP3 H258161 4.805 8.313 1.122 0.0160 0.6870 -0.1907 33863TIP3 OH258162 8.817 1.590 10.036 0.2294 -0.6180 -0.4356 33863TIP3 H158163 8.730 1.596 10.076 1.0393 -0.2063 1.3667 33863TIP3 H258164 8.856 1.512 10.074 1.3773 0.3021 0.3534 33864TIP3 OH258165 9.591 6.508 2.416 -0.6951 -0.0408 -0.8117 33864TIP3 H158166 9.577 6.567 2.490 0.5434 -0.9781 0.2116 33864TIP3 H258167 9.679 6.529 2.385 -0.1821 -1.4339 -0.3372 33865TIP3 OH258168 4.424 6.286 0.751 0.1552 0.3580 -0.4325 33865TIP3 H158169 4.491 6.346 0.783 0.9568 0.8497 -2.8287 33865TIP3 H258170 4.389 6.328 0.672 -1.4350 -0.9204 -0.4685 33866TIP3 OH258171 11.483 2.357 2.808 0.4552 -0.3388 -0.5597 33866TIP3 H158172 11.461 2.439 2.852 2.8335 0.2347 -0.3337 33866TIP3 H258173 11.418 2.294 2.841 0.2144 0.8167 1.2984 33867TIP3 OH258174 6.522 6.426 7.963 -0.0499 -0.5188 -0.1397 33867TIP3 H158175 6.499 6.349 8.014 1.3696 -0.9665 -0.1319 33867TIP3 H258176 6.567 6.483 8.024 -1.1455 0.3747 -0.1309 33868TIP3 OH258177 3.233 3.910 1.560 -0.0637 -0.1217 0.1061 33868TIP3 H158178 3.280 3.848 1.504 -0.3083 0.5358 -0.8516 33868TIP3 H258179 3.151 3.926 1.514 -0.0695 0.7889 0.4217 33869TIP3 OH258180 10.549 4.567 3.366 -0.0938 -0.4447 0.1207 33869TIP3 H158181 10.602 4.636 3.327 -0.9778 0.2217 0.0840 33869TIP3 H258182 10.539 4.593 3.458 -0.7921 -0.2909 0.0063 33870TIP3 OH258183 7.461 10.496 3.484 0.6396 0.2583 0.5614 33870TIP3 H158184 7.510 10.452 3.415 2.9337 1.8042 1.0874 33870TIP3 H258185 7.419 10.571 3.440 0.3274 0.0345 0.4724 33871TIP3 OH258186 6.201 5.868 3.588 -0.2774 -0.3311 0.1525 33871TIP3 H158187 6.160 5.867 3.675 -0.4914 -1.1849 0.0516 33871TIP3 H258188 6.224 5.776 3.571 0.6121 -0.0376 -0.2989 33872TIP3 OH258189 0.221 11.583 2.576 0.1113 0.4385 -0.2218 33872TIP3 H158190 0.200 11.515 2.511 -0.5400 0.1128 0.3125 33872TIP3 H258191 0.148 11.644 2.571 -1.4218 -1.0211 2.0838 33873TIP3 OH258192 5.662 11.357 11.732 0.7234 0.4714 -0.2362 33873TIP3 H158193 5.593 11.342 11.666 0.4226 1.2715 -0.1146 33873TIP3 H258194 5.730 11.405 11.684 2.4151 -2.4935 -1.0603 33874TIP3 OH258195 2.516 9.541 1.021 0.0670 0.8009 0.1725 33874TIP3 H158196 2.517 9.615 1.083 -0.9581 1.1128 -0.1670 33874TIP3 H258197 2.451 9.566 0.955 0.6946 0.1862 -0.6921 33875TIP3 OH258198 0.695 2.229 10.442 0.3986 0.2941 0.1400 33875TIP3 H158199 0.683 2.136 10.461 -1.0775 1.1543 4.8207 33875TIP3 H258200 0.783 2.249 10.476 -0.3121 0.9918 1.6757 33876TIP3 OH258201 1.153 0.563 10.239 -0.0348 -0.6240 0.7086 33876TIP3 H158202 1.233 0.531 10.196 -0.0171 -1.7558 1.5326 33876TIP3 H258203 1.185 0.611 10.316 -0.1173 0.0084 0.3521 33877TIP3 OH258204 8.088 4.281 1.114 0.1155 0.8351 -0.0446 33877TIP3 H158205 8.020 4.223 1.079 0.6845 -0.4626 0.9111 33877TIP3 H258206 8.167 4.226 1.116 1.6124 2.6720 -2.4090 33878TIP3 OH258207 1.021 3.824 11.061 0.3397 -0.3001 -0.3390 33878TIP3 H158208 0.966 3.889 11.016 0.5478 -0.6778 -1.1596 33878TIP3 H258209 1.021 3.749 11.002 0.6498 -0.7976 0.2918 33879TIP3 OH258210 7.912 5.576 1.728 -0.0989 0.3548 0.0573 33879TIP3 H158211 7.984 5.545 1.784 -0.5813 -0.1850 0.3973 33879TIP3 H258212 7.838 5.586 1.788 -0.2583 1.0859 -0.2578 33880TIP3 OH258213 11.375 10.201 11.122 -0.4544 0.1814 -0.0288 33880TIP3 H158214 11.307 10.144 11.087 2.7266 -2.2740 -2.7926 33880TIP3 H258215 11.403 10.158 11.203 -1.8692 1.1032 1.0186 33881TIP3 OH258216 6.261 8.673 3.372 0.5878 -0.0360 0.3093 33881TIP3 H158217 6.210 8.595 3.392 -1.7396 1.2144 -0.3670 33881TIP3 H258218 6.303 8.653 3.288 -0.3214 -0.4139 -0.0642 33882TIP3 OH258219 7.335 4.580 0.946 0.6879 -0.2652 0.0635 33882TIP3 H158220 7.277 4.574 0.870 -1.2158 0.9825 1.3283 33882TIP3 H258221 7.277 4.567 1.022 1.7804 2.1846 1.4520 33883TIP3 OH258222 0.317 3.635 12.275 -0.2741 -0.2418 0.1675 33883TIP3 H158223 0.374 3.589 12.337 -0.4821 -1.2915 -0.3865 33883TIP3 H258224 0.376 3.669 12.208 -0.0460 0.9198 0.9308 33884TIP3 OH258225 11.113 11.429 4.297 0.1713 0.0333 -0.1120 33884TIP3 H158226 11.050 11.500 4.313 -0.4435 -0.5429 0.0802 33884TIP3 H258227 11.060 11.349 4.302 0.7382 -0.4027 -0.9704 33885TIP3 OH258228 3.009 6.256 1.750 -0.2419 0.6379 -0.0976 33885TIP3 H158229 3.073 6.186 1.769 -0.8627 0.0182 -0.2464 33885TIP3 H258230 2.924 6.213 1.759 -0.6999 1.7334 1.2463 33886TIP3 OH258231 11.330 2.153 12.115 -0.5065 -0.4198 -0.4227 33886TIP3 H158232 11.261 2.138 12.050 -2.4135 0.4610 1.2964 33886TIP3 H258233 11.325 2.246 12.134 0.5149 -0.5322 0.4783 33887TIP3 OH258234 3.689 5.629 4.502 -0.0326 0.2047 -0.2461 33887TIP3 H158235 3.773 5.583 4.504 0.5294 1.1514 -1.4113 33887TIP3 H258236 3.682 5.671 4.588 0.0373 -0.9696 0.3586 33888TIP3 OH258237 2.218 6.935 8.205 -0.1301 -0.1480 -0.5399 33888TIP3 H158238 2.244 7.027 8.210 -0.3071 0.0294 -2.3129 33888TIP3 H258239 2.122 6.937 8.211 -0.1565 -0.1835 -0.9398 33889TIP3 OH258240 5.797 0.823 2.712 -0.4776 0.3261 0.3027 33889TIP3 H158241 5.794 0.766 2.635 -2.2547 1.5058 -0.5574 33889TIP3 H258242 5.784 0.763 2.786 -0.2806 -0.6316 -0.4163 33890TIP3 OH258243 6.210 1.847 0.823 -0.2087 0.8245 -0.1669 33890TIP3 H158244 6.265 1.799 0.884 -1.0218 -0.3250 -0.3012 33890TIP3 H258245 6.141 1.885 0.877 1.0796 2.8928 0.1074 33891TIP3 OH258246 6.418 6.044 2.597 0.0036 0.2718 -0.0563 33891TIP3 H158247 6.374 6.062 2.514 0.2857 -1.3762 -0.5836 33891TIP3 H258248 6.386 6.113 2.655 -0.2207 1.4407 -1.5027 33892TIP3 OH258249 6.366 1.864 12.349 -0.1976 0.9978 0.2792 33892TIP3 H158250 6.438 1.860 12.285 0.5280 0.2286 1.1187 33892TIP3 H258251 6.389 1.937 12.406 0.4903 0.0852 1.1944 33893TIP3 OH258252 8.326 6.914 2.984 0.3829 -0.1246 0.0183 33893TIP3 H158253 8.369 6.884 3.065 -0.5297 1.1111 1.0062 33893TIP3 H258254 8.356 6.853 2.917 3.2322 0.3295 0.7371 33894TIP3 OH258255 10.080 0.527 2.236 -0.2327 -0.7643 -0.8016 33894TIP3 H158256 10.094 0.620 2.254 -1.1976 -0.7903 0.2259 33894TIP3 H258257 10.141 0.506 2.166 0.0675 0.6228 -0.9797 33895TIP3 OH258258 10.687 0.037 12.338 0.1028 -0.5825 0.0129 33895TIP3 H158259 10.597 0.047 12.369 0.2386 -2.2092 1.0535 33895TIP3 H258260 10.678 0.002 12.249 -0.3010 -0.3917 -0.0213 33896TIP3 OH258261 10.329 6.196 0.099 0.4093 -0.0129 -0.2233 33896TIP3 H158262 10.360 6.244 0.022 -0.5877 1.9360 0.5263 33896TIP3 H258263 10.407 6.185 0.154 1.5251 -2.8973 -2.1046 33897TIP3 OH258264 5.283 10.351 12.806 -0.1669 0.1357 -0.1561 33897TIP3 H158265 5.332 10.401 12.741 1.1684 1.4118 1.7113 33897TIP3 H258266 5.343 10.345 12.881 -1.5064 -1.5376 0.8413 33898TIP3 OH258267 3.901 6.640 0.121 -0.3882 -0.0334 0.2609 33898TIP3 H158268 3.880 6.727 0.087 1.1558 -0.2443 -1.3776 33898TIP3 H258269 3.843 6.581 0.073 -1.5904 0.0546 1.5274 33899TIP3 OH258270 6.684 3.314 3.136 0.0702 -0.1110 -0.1348 33899TIP3 H158271 6.741 3.381 3.175 -0.3774 -0.4600 1.1813 33899TIP3 H258272 6.596 3.337 3.165 -0.6284 0.8220 -2.7170 33900TIP3 OH258273 9.146 10.520 10.901 0.3775 -0.1603 0.0638 33900TIP3 H158274 9.140 10.596 10.842 0.7764 2.4703 3.1616 33900TIP3 H258275 9.237 10.493 10.895 0.6690 0.7568 0.2307 33901TIP3 OH258276 0.656 7.733 10.497 0.4855 0.3419 0.3629 33901TIP3 H158277 0.569 7.693 10.499 0.9588 -0.6711 1.4545 33901TIP3 H258278 0.651 7.796 10.425 -1.1356 0.2758 0.3757 33902TIP3 OH258279 8.141 7.012 9.211 0.7089 0.9223 0.2807 33902TIP3 H158280 8.122 7.086 9.153 -1.6887 0.3430 0.2193 33902TIP3 H258281 8.055 6.978 9.235 1.7183 -2.5249 -0.4872 33903TIP3 OH258282 2.677 7.553 12.840 -0.6136 1.0301 -0.0991 33903TIP3 H158283 2.588 7.584 12.857 -1.1110 0.2323 -1.0975 33903TIP3 H258284 2.694 7.488 12.908 -1.3471 0.1785 -0.7043 33904TIP3 OH258285 1.528 1.011 10.911 0.4370 0.0943 0.2813 33904TIP3 H158286 1.568 1.062 10.840 1.3157 0.1439 0.7910 33904TIP3 H258287 1.453 0.968 10.871 1.4369 -0.6093 -0.9166 33905TIP3 OH258288 11.222 10.286 10.817 -0.4132 0.1337 0.8132 33905TIP3 H158289 11.226 10.265 10.724 0.4354 0.2195 0.8209 33905TIP3 H258290 11.265 10.213 10.860 -1.7359 -0.4222 1.2360 33906TIP3 OH258291 6.605 7.713 8.413 0.1792 0.7871 0.2050 33906TIP3 H158292 6.549 7.649 8.457 0.8786 0.0572 0.0630 33906TIP3 H258293 6.639 7.667 8.337 1.1275 1.1387 0.3957 33907TIP3 OH258294 0.322 8.495 3.712 -0.2188 0.0796 0.5010 33907TIP3 H158295 0.293 8.585 3.722 0.5641 0.2522 1.4258 33907TIP3 H258296 0.289 8.450 3.790 1.1487 0.0751 1.1107 33908TIP3 OH258297 4.172 1.774 8.628 -0.2450 0.0562 -0.4194 33908TIP3 H158298 4.164 1.743 8.538 -0.0409 -1.4131 0.0424 33908TIP3 H258299 4.091 1.746 8.670 0.2799 -0.5561 0.2076 33909TIP3 OH258300 0.564 6.540 11.700 0.0079 0.0555 -0.1452 33909TIP3 H158301 0.634 6.604 11.711 1.0316 -0.4968 -2.9130 33909TIP3 H258302 0.484 6.590 11.719 0.9736 1.1829 1.2292 33910TIP3 OH258303 2.721 10.168 12.795 -0.3404 -0.1030 -0.0037 33910TIP3 H158304 2.791 10.106 12.772 -1.4702 -0.9989 -1.1643 33910TIP3 H258305 2.661 10.165 12.721 -0.7698 1.9361 0.2113 33911TIP3 OH258306 2.650 5.328 2.100 -0.0292 -0.2820 -0.3427 33911TIP3 H158307 2.600 5.409 2.088 1.2425 0.4410 -0.9490 33911TIP3 H258308 2.650 5.287 2.014 -0.0328 -0.5525 -0.2146 33912TIP3 OH258309 2.252 7.709 10.322 -0.1690 -0.2757 -0.3813 33912TIP3 H158310 2.220 7.772 10.387 0.5484 -1.2755 1.0055 33912TIP3 H258311 2.200 7.726 10.244 0.7393 2.7599 -0.4311 33913TIP3 OH258312 5.917 9.200 12.768 -0.8031 0.9289 -0.0137 33913TIP3 H158313 5.946 9.271 12.710 -1.3774 0.7042 -0.5876 33913TIP3 H258314 5.944 9.228 12.855 1.6623 0.4836 -0.5529 33914TIP3 OH258315 5.613 6.158 2.551 0.2519 0.0958 0.3739 33914TIP3 H158316 5.677 6.115 2.493 0.5282 -1.2891 1.6513 33914TIP3 H258317 5.647 6.246 2.562 1.0275 -0.0912 -0.3398 33915TIP3 OH258318 11.257 10.612 1.897 0.4535 0.5975 -0.2951 33915TIP3 H158319 11.224 10.677 1.835 0.1671 0.2582 -0.4965 33915TIP3 H258320 11.272 10.534 1.844 0.0358 0.2490 0.0975 33916TIP3 OH258321 1.415 11.765 3.202 -0.5617 -0.0464 0.0928 33916TIP3 H158322 1.429 11.711 3.280 -2.0498 0.5709 0.8332 33916TIP3 H258323 1.332 11.810 3.219 -1.1166 -0.1678 -2.0112 33917TIP3 OH258324 8.812 0.008 0.832 -0.2785 0.3969 -0.2586 33917TIP3 H158325 8.800 0.103 0.830 -0.4861 0.4542 1.6492 33917TIP3 H258326 8.899 -0.005 0.868 -0.6846 -0.1238 0.5691 33918TIP3 OH258327 6.439 9.182 2.199 0.4966 -0.1920 0.3146 33918TIP3 H158328 6.473 9.242 2.265 0.8327 0.0052 -0.0267 33918TIP3 H258329 6.467 9.095 2.228 0.2851 -0.1502 0.6446 33919TIP3 OH258330 4.409 5.363 11.651 0.2578 0.0176 -0.0369 33919TIP3 H158331 4.373 5.450 11.665 0.1628 -0.1064 0.5382 33919TIP3 H258332 4.501 5.377 11.631 0.4215 0.2155 0.8129 33920TIP3 OH258333 6.404 10.747 10.412 -0.5170 -0.1196 0.6721 33920TIP3 H158334 6.401 10.651 10.406 0.0710 -0.1045 0.1283 33920TIP3 H258335 6.491 10.770 10.382 -1.1660 0.7013 -0.6229 33921TIP3 OH258336 9.959 1.712 10.016 -0.5371 0.4044 0.1762 33921TIP3 H158337 9.996 1.800 10.020 -0.3700 0.3286 0.3730 33921TIP3 H258338 9.935 1.692 10.106 -1.8198 0.7601 -0.0662 33922TIP3 OH258339 9.237 9.514 0.382 0.4857 -0.4070 0.1718 33922TIP3 H158340 9.159 9.569 0.395 -1.3365 -2.7374 -0.2562 33922TIP3 H258341 9.236 9.491 0.290 -0.2637 -3.0927 0.7648 33923TIP3 OH258342 1.486 11.116 3.782 -0.0536 -0.0498 -0.3518 33923TIP3 H158343 1.457 11.204 3.759 1.0197 0.5770 0.5907 33923TIP3 H258344 1.578 11.113 3.754 -0.2931 -1.1396 -1.0716 33924TIP3 OH258345 5.539 10.875 0.070 -0.0174 0.3996 0.5747 33924TIP3 H158346 5.534 10.971 0.073 0.3231 0.4032 1.1266 33924TIP3 H258347 5.547 10.849 0.162 -1.9069 -0.2664 0.5887 33925TIP3 OH258348 3.547 1.093 3.586 0.3579 0.6703 -0.7408 33925TIP3 H158349 3.578 1.023 3.529 1.5350 0.6021 -0.0467 33925TIP3 H258350 3.550 1.056 3.674 1.2910 1.6852 -0.3285 33926TIP3 OH258351 3.013 4.950 0.621 -0.0667 0.0551 0.6343 33926TIP3 H158352 3.041 5.024 0.675 0.2264 -0.4896 1.2649 33926TIP3 H258353 2.918 4.955 0.620 -0.0468 0.4654 0.6343 33927TIP3 OH258354 9.020 8.193 3.934 0.4637 0.2946 0.0905 33927TIP3 H158355 9.017 8.230 4.023 0.6326 2.3359 -0.6904 33927TIP3 H258356 8.929 8.197 3.904 0.2769 -1.1204 0.4251 33928TIP3 OH258357 11.370 6.114 11.655 -0.4651 -0.8693 -0.0698 33928TIP3 H158358 11.285 6.129 11.613 -0.9017 -1.2216 0.6476 33928TIP3 H258359 11.432 6.105 11.583 -1.2476 -1.7905 -0.6507 33929TIP3 OH258360 3.920 6.828 12.019 0.1124 -0.1497 -0.0926 33929TIP3 H158361 3.928 6.887 12.094 -0.9254 1.1954 -0.9955 33929TIP3 H258362 4.010 6.798 12.003 1.0287 2.6125 -0.6943 33930TIP3 OH258363 10.372 7.098 2.816 -0.6867 0.8453 0.5957 33930TIP3 H158364 10.349 7.035 2.885 2.1673 1.1109 1.9594 33930TIP3 H258365 10.326 7.067 2.739 -0.7428 -1.9620 1.6334 33931TIP3 OH258366 0.683 2.002 2.595 0.2450 -0.1419 0.6966 33931TIP3 H158367 0.666 1.966 2.508 2.7385 -0.1634 0.1274 33931TIP3 H258368 0.693 2.096 2.580 1.3048 -0.2187 0.7907 33932TIP3 OH258369 2.264 4.420 3.648 0.9800 0.0545 -1.1418 33932TIP3 H158370 2.194 4.464 3.601 -0.5621 -1.0801 -0.0190 33932TIP3 H258371 2.242 4.327 3.643 -0.8762 -0.1044 3.8725 33933TIP3 OH258372 2.442 5.053 10.250 -0.0409 0.7055 0.8438 33933TIP3 H158373 2.425 5.115 10.321 1.6342 0.0509 1.8663 33933TIP3 H258374 2.436 4.967 10.291 -0.7497 0.2297 -0.2101 33934TIP3 OH258375 6.059 1.872 12.854 0.2386 0.4727 -0.0458 33934TIP3 H158376 6.010 1.850 12.933 1.3873 -0.8882 0.3419 33934TIP3 H258377 5.991 1.892 12.789 -0.7754 0.0758 0.8487 33935TIP3 OH258378 7.829 6.492 8.848 0.9554 0.0976 0.1149 33935TIP3 H158379 7.755 6.551 8.860 -0.6784 -1.7555 -0.3247 33935TIP3 H258380 7.874 6.493 8.933 -0.4367 0.1887 0.8958 33936TIP3 OH258381 0.187 6.819 3.722 0.0195 0.2417 -0.0863 33936TIP3 H158382 0.243 6.770 3.783 -0.8015 -1.4605 -0.6327 33936TIP3 H258383 0.226 6.906 3.719 1.1890 -0.1761 1.4131 33937TIP3 OH258384 0.732 9.096 11.354 -0.4526 0.3329 -0.7622 33937TIP3 H158385 0.703 9.007 11.373 -0.9387 0.2711 -1.7339 33937TIP3 H258386 0.651 9.145 11.336 -0.1033 0.6608 -1.4699 33938TIP3 OH258387 5.054 11.487 2.423 -0.3716 0.1132 -0.3529 33938TIP3 H158388 5.021 11.542 2.494 -0.5746 -0.3558 -0.0800 33938TIP3 H258389 5.113 11.544 2.374 -1.5707 0.9715 -0.8435 33939TIP3 OH258390 11.030 5.220 12.329 -0.2802 0.2379 0.2387 33939TIP3 H158391 11.080 5.300 12.312 0.1129 -0.1212 -0.2862 33939TIP3 H258392 11.004 5.188 12.243 -1.0970 0.2114 0.4841 33940TIP3 OH258393 3.296 11.317 9.800 0.7343 0.0540 -0.6591 33940TIP3 H158394 3.243 11.396 9.814 0.5173 -0.1487 -0.3299 33940TIP3 H258395 3.271 11.286 9.714 1.5059 0.8737 -1.1946 33941TIP3 OH258396 5.798 0.908 9.714 0.2554 0.2475 -0.2124 33941TIP3 H158397 5.882 0.930 9.755 0.8402 -0.5563 -0.9413 33941TIP3 H258398 5.759 0.993 9.693 0.9680 0.6345 -0.0149 33942TIP3 OH258399 0.394 7.960 0.800 0.5371 -0.1826 -0.2454 33942TIP3 H158400 0.367 7.971 0.709 -0.9522 0.3063 0.2276 33942TIP3 H258401 0.352 7.879 0.828 -1.0626 0.8984 0.6810 33943TIP3 OH258402 10.154 1.585 11.798 0.1241 0.4921 -0.6444 33943TIP3 H158403 10.067 1.562 11.764 0.5923 -0.4565 -1.2617 33943TIP3 H258404 10.155 1.552 11.887 -0.0732 0.3162 -0.7072 33944TIP3 OH258405 3.831 8.298 2.111 0.0272 0.2727 0.3564 33944TIP3 H158406 3.893 8.362 2.148 0.5973 0.1998 -0.4582 33944TIP3 H258407 3.872 8.213 2.127 -0.2611 0.1675 0.5499 33945TIP3 OH258408 9.480 6.802 12.250 0.4835 -1.2456 -0.5151 33945TIP3 H158409 9.482 6.809 12.345 0.4940 -1.0893 -0.5272 33945TIP3 H258410 9.444 6.886 12.221 0.9802 -1.0875 -0.6776 33946TIP3 OH258411 4.908 2.105 11.977 -0.3037 0.1343 0.2153 33946TIP3 H158412 4.925 2.050 11.901 -2.6433 0.9002 -0.9467 33946TIP3 H258413 4.902 2.194 11.943 -3.0776 0.3100 0.9412 33947TIP3 OH258414 1.512 10.962 2.049 0.3692 0.3193 -0.1496 33947TIP3 H158415 1.547 11.039 2.095 0.8700 -0.4814 0.8342 33947TIP3 H258416 1.452 10.922 2.112 -0.8363 0.5611 -1.0985 33948TIP3 OH258417 9.786 6.914 2.844 0.1897 0.6491 0.2318 33948TIP3 H158418 9.755 6.860 2.772 0.9865 1.7471 -0.9709 33948TIP3 H258419 9.710 6.923 2.902 -0.3374 -0.5869 -0.2442 33949TIP3 OH258420 5.679 10.164 1.252 -0.6276 0.0461 0.1557 33949TIP3 H158421 5.656 10.240 1.305 -1.5442 1.0887 -1.6290 33949TIP3 H258422 5.773 10.153 1.265 -0.7223 0.6196 1.4860 33950TIP3 OH258423 4.046 7.585 12.586 -0.0292 0.0445 -0.2209 33950TIP3 H158424 4.071 7.494 12.572 2.2762 0.2958 1.5478 33950TIP3 H258425 4.083 7.607 12.672 -1.7931 2.2390 0.0756 33951TIP3 OH258426 7.998 9.398 2.917 0.0293 -0.2026 0.3765 33951TIP3 H158427 8.080 9.351 2.907 0.2820 -0.2484 2.3597 33951TIP3 H258428 7.931 9.337 2.887 0.7103 0.1279 -2.0646 33952TIP3 OH258429 7.632 6.926 12.036 -0.3805 0.5955 -0.5971 33952TIP3 H158430 7.703 6.944 12.097 0.9097 -0.3676 -1.7556 33952TIP3 H258431 7.556 6.968 12.075 0.9944 2.4754 0.2290 33953TIP3 OH258432 1.798 6.564 1.322 -0.4926 -0.0601 0.1546 33953TIP3 H158433 1.878 6.609 1.293 -1.1093 1.2337 0.4123 33953TIP3 H258434 1.820 6.531 1.409 -0.0820 -0.1497 0.0226 33954TIP3 OH258435 7.660 6.952 8.367 -0.3856 -0.3644 -0.0210 33954TIP3 H158436 7.627 6.975 8.280 2.1042 0.2266 -0.8855 33954TIP3 H258437 7.587 6.974 8.426 -1.4676 1.0294 -1.7543 33955TIP3 OH258438 5.683 9.298 10.893 1.0153 0.1195 -0.2583 33955TIP3 H158439 5.603 9.267 10.850 0.1920 -0.4385 1.5534 33955TIP3 H258440 5.729 9.217 10.918 1.1862 0.4092 0.3842 33956TIP3 OH258441 1.065 2.396 0.777 -0.0059 -0.3038 -0.2695 33956TIP3 H158442 1.128 2.395 0.705 0.6940 1.9289 0.2140 33956TIP3 H258443 0.991 2.445 0.743 1.0380 2.3580 0.9280 33957TIP3 OH258444 3.604 11.462 9.741 0.5164 -0.4587 -0.2605 33957TIP3 H158445 3.636 11.527 9.678 0.1201 1.2937 1.2804 33957TIP3 H258446 3.513 11.445 9.714 0.4628 0.0140 -0.3841 33958TIP3 OH258447 6.380 11.276 11.823 0.0491 0.6427 -0.2486 33958TIP3 H158448 6.341 11.204 11.773 0.2694 -0.8439 1.5812 33958TIP3 H258449 6.391 11.240 11.911 2.2114 2.2137 0.2004 33959TIP3 OH258450 1.396 2.975 10.162 -0.2843 -0.3122 -0.0309 33959TIP3 H158451 1.302 2.996 10.162 -0.2989 -0.3744 0.1653 33959TIP3 H258452 1.401 2.889 10.120 -0.1746 0.2844 -1.2774 33960TIP3 OH258453 11.656 8.974 0.660 -0.1350 0.0291 -0.3180 33960TIP3 H158454 11.699 8.992 0.743 1.2757 -0.1210 -0.9790 33960TIP3 H258455 11.713 9.016 0.595 -1.2342 0.1896 -1.2062 33961TIP3 OH258456 5.124 0.521 0.376 0.4232 0.9662 -0.2970 33961TIP3 H158457 5.089 0.498 0.462 -1.2751 0.2633 -1.1173 33961TIP3 H258458 5.218 0.528 0.388 0.4236 -0.9881 1.2158 33962TIP3 OH258459 6.849 0.832 4.649 -0.0456 0.7019 0.0370 33962TIP3 H158460 6.837 0.758 4.589 -2.5111 1.4473 -0.5223 33962TIP3 H258461 6.760 0.863 4.666 0.7881 2.2968 1.8627 33963TIP3 OH258462 8.988 3.290 9.999 0.7458 -0.3563 0.6930 33963TIP3 H158463 8.934 3.315 9.924 0.7768 1.2066 1.1739 33963TIP3 H258464 9.070 3.337 9.986 1.0500 -0.7147 1.2937 33964TIP3 OH258465 9.897 3.679 8.182 0.4277 0.3434 0.2121 33964TIP3 H158466 9.989 3.670 8.205 0.5387 -1.5577 -0.7745 33964TIP3 H258467 9.885 3.621 8.107 -1.3316 1.4133 -0.4025 33965TIP3 OH258468 5.177 2.018 10.986 -0.2305 0.5896 0.2125 33965TIP3 H158469 5.082 2.019 10.969 -0.5018 -0.2652 1.5479 33965TIP3 H258470 5.210 1.949 10.928 0.0556 2.6699 -2.2893 33966TIP3 OH258471 11.352 11.507 9.969 0.1976 0.5343 0.0000 33966TIP3 H158472 11.328 11.587 9.923 -1.9573 -0.3654 -0.5525 33966TIP3 H258473 11.443 11.491 9.944 -0.2886 1.1378 -2.4197 33967TIP3 OH258474 9.055 9.275 0.069 -0.1840 0.2735 -0.5747 33967TIP3 H158475 9.023 9.357 0.031 -1.0907 0.3269 0.2640 33967TIP3 H258476 9.062 9.215 -0.006 0.1969 1.0142 -1.1493 33968TIP3 OH258477 2.641 2.899 3.442 -0.4164 0.2913 0.1464 33968TIP3 H158478 2.611 2.809 3.449 -3.0839 1.0498 -0.2770 33968TIP3 H258479 2.728 2.893 3.403 -0.7730 -2.0664 -0.4204 33969TIP3 OH258480 1.547 4.989 7.780 -0.7189 0.0980 0.0831 33969TIP3 H158481 1.525 4.902 7.748 1.0788 -0.2377 -0.3981 33969TIP3 H258482 1.627 4.976 7.831 0.3822 1.6343 -1.1593 33970TIP3 OH258483 5.196 3.069 3.337 0.0810 -0.4331 -0.0163 33970TIP3 H158484 5.200 3.125 3.259 -0.8230 -0.5250 -0.1400 33970TIP3 H258485 5.113 3.093 3.378 0.1252 -1.0387 0.4245 33971TIP3 OH258486 0.166 4.914 12.063 0.2779 0.1677 -0.3915 33971TIP3 H158487 0.133 4.995 12.100 -1.7659 0.0828 -1.8590 33971TIP3 H258488 0.253 4.937 12.028 0.0691 1.4966 -0.0630 33972TIP3 OH258489 10.278 7.543 11.794 -0.3790 0.0643 0.1690 33972TIP3 H158490 10.242 7.631 11.783 1.1488 0.7624 0.5583 33972TIP3 H258491 10.354 7.541 11.736 1.5785 0.1843 2.6018 33973TIP3 OH258492 7.937 0.028 8.366 -0.1496 0.4670 -0.2165 33973TIP3 H158493 8.016 0.000 8.319 -0.2586 -0.3173 0.0500 33973TIP3 H258494 7.887 0.079 8.301 -0.2440 -0.4972 -0.9271 33974TIP3 OH258495 3.803 4.093 3.364 0.1058 -0.7810 0.9511 33974TIP3 H158496 3.789 4.177 3.407 -2.0027 -0.1664 -0.7570 33974TIP3 H258497 3.813 4.031 3.436 -0.0058 0.6616 2.2686 33975TIP3 OH258498 3.421 5.009 0.245 0.1800 -0.1681 0.1704 33975TIP3 H158499 3.498 5.035 0.296 -0.4586 -0.4790 1.3438 33975TIP3 H258500 3.389 5.090 0.207 -0.8940 0.6157 2.5284 33976TIP3 OH258501 5.773 0.534 0.815 0.0639 0.0588 0.3918 33976TIP3 H158502 5.859 0.492 0.818 -1.3946 -3.1844 2.7501 33976TIP3 H258503 5.735 0.504 0.733 0.5525 0.0846 0.1536 33977TIP3 OH258504 1.930 3.197 3.446 0.6584 0.5016 0.6062 33977TIP3 H158505 1.936 3.287 3.478 -2.3106 0.8683 0.4134 33977TIP3 H258506 1.961 3.144 3.520 0.9811 1.6174 1.3009 33978TIP3 OH258507 7.408 8.392 8.299 0.3339 0.0741 -0.2765 33978TIP3 H158508 7.373 8.305 8.317 0.4672 0.0479 -0.1471 33978TIP3 H258509 7.384 8.409 8.208 0.8783 -0.3681 -0.5049 33979TIP3 OH258510 3.206 3.393 2.834 -0.1960 -0.0106 0.0663 33979TIP3 H158511 3.215 3.428 2.923 -0.5206 0.4637 -0.0851 33979TIP3 H258512 3.153 3.458 2.788 -0.3727 -0.4524 -0.3610 33980TIP3 OH258513 11.467 9.777 10.452 0.6589 0.3250 0.0436 33980TIP3 H158514 11.474 9.803 10.544 0.6337 -0.6106 0.3175 33980TIP3 H258515 11.399 9.834 10.417 0.2053 0.2580 0.7767 33981TIP3 OH258516 9.453 0.546 11.414 0.1511 0.6105 0.5131 33981TIP3 H158517 9.516 0.619 11.413 -0.9556 1.5924 -0.5706 33981TIP3 H258518 9.371 0.585 11.443 -0.2984 -0.3736 0.6115 33982TIP3 OH258519 2.465 6.243 10.801 -0.0980 -0.1268 0.0711 33982TIP3 H158520 2.490 6.278 10.716 -0.1282 -0.9997 -0.3057 33982TIP3 H258521 2.381 6.286 10.820 0.3930 0.8170 0.1257 33983TIP3 OH258522 4.751 4.630 12.042 0.0971 -0.1421 -0.0018 33983TIP3 H158523 4.793 4.697 11.988 -0.2479 -1.0109 -1.4258 33983TIP3 H258524 4.738 4.556 11.982 -0.6708 -1.0195 1.1911 33984TIP3 OH258525 11.378 11.153 9.400 -0.6748 0.1081 0.0315 33984TIP3 H158526 11.353 11.076 9.349 -0.0678 1.0610 -1.7837 33984TIP3 H258527 11.471 11.143 9.417 -0.8446 -0.1382 0.8768 33985TIP3 OH258528 2.816 11.852 11.675 -0.2157 0.0632 0.8964 33985TIP3 H158529 2.818 11.938 11.717 2.4087 -1.2975 3.9915 33985TIP3 H258530 2.727 11.821 11.689 -1.2964 2.2341 -0.4895 33986TIP3 OH258531 0.528 0.609 11.548 -0.7454 -0.1959 -0.4214 33986TIP3 H158532 0.607 0.601 11.495 -0.3252 0.1576 0.1410 33986TIP3 H258533 0.488 0.523 11.545 -0.5811 -0.2501 -1.0888 33987TIP3 OH258534 10.431 2.547 1.810 -0.3086 -0.1836 -0.2986 33987TIP3 H158535 10.444 2.496 1.730 -1.2349 -1.6446 0.4287 33987TIP3 H258536 10.392 2.485 1.872 0.0711 0.9947 1.1867 33988TIP3 OH258537 6.469 10.004 1.667 -0.5270 0.7137 0.1347 33988TIP3 H158538 6.431 10.072 1.612 -0.0080 1.5783 0.8087 33988TIP3 H258539 6.534 9.962 1.611 -1.3090 0.3337 -0.4946 33989TIP3 OH258540 1.609 0.901 3.514 -0.1370 0.1378 -0.2452 33989TIP3 H158541 1.531 0.914 3.460 1.1312 -0.3547 -2.3275 33989TIP3 H258542 1.591 0.948 3.595 -2.5443 0.1012 -0.7015 33990TIP3 OH258543 9.914 7.276 0.444 0.6240 -0.0357 0.0371 33990TIP3 H158544 9.976 7.322 0.501 0.7762 1.1721 -1.0613 33990TIP3 H258545 9.947 7.289 0.356 0.1623 -1.5236 -0.3881 33991TIP3 OH258546 9.686 10.135 11.341 0.2104 -0.2182 -0.3745 33991TIP3 H158547 9.747 10.117 11.413 2.0003 0.1705 -1.7409 33991TIP3 H258548 9.638 10.053 11.329 0.2699 -0.4656 0.8648 33992TIP3 OH258549 1.941 7.479 12.697 0.1477 -0.2816 0.2827 33992TIP3 H158550 1.939 7.384 12.687 0.9400 -0.2250 -0.5264 33992TIP3 H258551 2.034 7.502 12.694 -0.1286 0.7900 -2.4572 33993TIP3 OH258552 11.285 5.046 3.824 -0.5441 -0.6007 -0.0407 33993TIP3 H158553 11.281 5.005 3.910 -0.5601 0.6082 0.5558 33993TIP3 H258554 11.323 5.133 3.840 -1.9170 0.2164 -1.0234 33994TIP3 OH258555 11.129 1.946 2.094 -0.2237 -0.4352 -0.3716 33994TIP3 H158556 11.046 1.921 2.053 -0.1129 0.0612 -0.9181 33994TIP3 H258557 11.159 2.021 2.043 0.9125 -1.0316 -0.6307 33995TIP3 OH258558 11.330 1.275 3.546 0.0676 0.2574 0.1343 33995TIP3 H158559 11.259 1.323 3.503 -0.7171 -0.1552 0.9347 33995TIP3 H258560 11.363 1.215 3.479 -0.4080 0.3899 -0.2230 33996TIP3 OH258561 6.828 11.025 9.225 0.5627 0.3006 -0.1775 33996TIP3 H158562 6.766 11.093 9.197 -0.4226 -0.6228 -0.3099 33996TIP3 H258563 6.912 11.054 9.192 0.2843 1.7936 0.3404 33997TIP3 OH258564 8.380 7.268 4.829 -0.6266 0.4434 -0.6058 33997TIP3 H158565 8.417 7.329 4.765 -2.1431 1.4140 -0.6149 33997TIP3 H258566 8.286 7.287 4.827 -0.8474 -0.4025 0.9824 33998TIP3 OH258567 5.456 10.105 10.626 -0.1762 -0.3896 0.0338 33998TIP3 H158568 5.404 10.028 10.648 -0.2325 -0.8388 -1.5501 33998TIP3 H258569 5.431 10.127 10.537 1.3312 0.2280 -0.2774 33999TIP3 OH258570 11.497 9.521 4.393 0.0172 -0.7065 0.3275 33999TIP3 H158571 11.563 9.486 4.333 -2.0029 -0.8678 -1.9852 33999TIP3 H258572 11.483 9.611 4.363 -0.0275 -0.3070 1.5130 34000TIP3 OH258573 6.835 1.033 10.592 0.1737 -0.5245 -0.9165 34000TIP3 H158574 6.926 1.056 10.576 0.0394 2.8586 1.9164 34000TIP3 H258575 6.835 0.990 10.677 -0.9458 1.4421 0.1671 34001TIP3 OH258576 11.908 0.727 4.731 -0.0125 -0.0495 -0.2202 34001TIP3 H158577 11.911 0.763 4.643 -0.8272 -0.3732 -0.3918 34001TIP3 H258578 11.859 0.792 4.782 1.4562 0.7008 0.2899 34002TIP3 OH258579 11.164 10.037 12.561 0.1288 -0.0987 0.4412 34002TIP3 H158580 11.144 9.986 12.640 -0.3195 -0.4472 0.1035 34002TIP3 H258581 11.110 10.115 12.568 -0.5828 -0.5409 0.0561 34003TIP3 OH258582 2.704 8.008 1.318 0.4532 0.1936 0.1799 34003TIP3 H158583 2.635 7.979 1.258 0.3176 1.5971 -0.3770 34003TIP3 H258584 2.763 7.933 1.325 -0.6252 -0.7132 -0.0613 34004TIP3 OH258585 10.374 9.671 10.692 -0.4679 -0.7318 -0.2512 34004TIP3 H158586 10.402 9.750 10.739 0.8933 -0.3213 -1.6529 34004TIP3 H258587 10.318 9.703 10.621 -1.2686 -1.1946 0.1582 34005TIP3 OH258588 1.530 10.885 1.021 0.2879 -0.4507 -0.0538 34005TIP3 H158589 1.457 10.883 0.959 0.3900 -1.2745 -0.1603 34005TIP3 H258590 1.608 10.881 0.967 0.3751 -1.6257 0.1160 34006TIP3 OH258591 2.431 10.642 1.561 0.8640 -0.4697 -0.3813 34006TIP3 H158592 2.432 10.732 1.593 -0.4885 -0.3211 -0.6941 34006TIP3 H258593 2.397 10.590 1.633 -2.1621 -0.1380 -1.4277 34007TIP3 OH258594 9.074 4.464 9.437 0.2740 -0.1083 0.0205 34007TIP3 H158595 9.083 4.557 9.457 -2.1667 -0.1560 1.7375 34007TIP3 H258596 9.040 4.425 9.518 1.0093 -2.4864 -0.7151 34008TIP3 OH258597 9.688 1.030 12.005 -0.3431 0.1806 -0.0361 34008TIP3 H158598 9.670 0.937 12.010 -0.3034 0.1888 0.2403 34008TIP3 H258599 9.690 1.049 11.911 -2.7434 0.3699 -0.0878 34009TIP3 OH258600 9.047 6.273 12.827 0.2413 -0.0308 -0.1951 34009TIP3 H158601 9.013 6.353 12.868 -0.9459 0.0610 -1.2860 34009TIP3 H258602 9.069 6.300 12.738 0.9188 -0.6625 -0.2212 34010TIP3 OH258603 3.441 7.583 12.848 0.0388 -0.3483 0.5727 34010TIP3 H158604 3.492 7.504 12.864 0.0340 -1.0189 -2.2035 34010TIP3 H258605 3.353 7.551 12.827 0.3348 0.1767 -1.8585 34011TIP3 OH258606 3.808 10.407 9.054 0.2102 0.5974 -0.6831 34011TIP3 H158607 3.790 10.448 8.970 1.6734 1.1328 -0.7588 34011TIP3 H258608 3.766 10.464 9.118 -0.9141 0.1849 -1.0116 34012TIP3 OH258609 6.588 11.414 0.625 -0.1434 -0.1066 -0.1383 34012TIP3 H158610 6.499 11.397 0.656 -0.1693 -0.3008 -0.3131 34012TIP3 H258611 6.590 11.378 0.536 -0.0337 0.3266 -0.3158 34013TIP3 OH258612 6.531 7.158 1.898 -0.1761 0.4450 -0.4796 34013TIP3 H158613 6.505 7.188 1.985 0.1569 -2.4940 0.7422 34013TIP3 H258614 6.454 7.114 1.863 0.7131 -1.5639 -0.0711 34014TIP3 OH258615 7.199 2.709 0.275 -0.0692 0.1838 0.0643 34014TIP3 H158616 7.244 2.789 0.302 -0.3768 -0.0279 1.2466 34014TIP3 H258617 7.108 2.735 0.263 0.0517 0.2637 -0.7731 34015TIP3 OH258618 0.727 11.000 11.935 -0.2611 -0.9511 -0.0805 34015TIP3 H158619 0.733 11.094 11.954 0.3675 -1.0107 0.0478 34015TIP3 H258620 0.639 10.975 11.964 0.4878 -0.9648 2.4731 34016TIP3 OH258621 0.120 2.789 9.588 -0.8377 0.3473 -0.2041 34016TIP3 H158622 0.122 2.883 9.605 -0.2798 0.2244 0.4397 34016TIP3 H258623 0.030 2.763 9.608 -1.0471 0.7700 -0.5706 34017TIP3 OH258624 2.303 3.777 4.651 -0.4659 0.4573 0.4016 34017TIP3 H158625 2.269 3.800 4.737 1.1508 2.5634 0.5578 34017TIP3 H258626 2.397 3.771 4.663 -0.3106 -0.3658 -0.9974 34018TIP3 OH258627 3.039 1.665 3.028 -0.0141 -0.1743 -0.4814 34018TIP3 H158628 3.119 1.640 2.980 0.1770 0.6989 -0.6367 34018TIP3 H258629 3.018 1.752 2.995 1.1692 1.2924 2.3344 34019TIP3 OH258630 8.311 8.973 10.675 0.1686 -0.0569 -0.0271 34019TIP3 H158631 8.254 8.968 10.598 -1.0001 -0.4851 0.8293 34019TIP3 H258632 8.367 8.895 10.668 -0.7238 -0.7358 0.1346 34020TIP3 OH258633 10.911 3.926 10.025 -0.7156 0.7764 -0.3539 34020TIP3 H158634 10.843 3.993 10.025 1.3556 3.0281 -0.6687 34020TIP3 H258635 10.976 3.957 10.088 0.7248 -0.4947 -1.1334 34021TIP3 OH258636 1.861 3.073 2.261 -0.5255 0.0831 -0.2357 34021TIP3 H158637 1.915 2.995 2.260 -0.7320 -0.0664 -1.1812 34021TIP3 H258638 1.912 3.137 2.311 -0.1600 -0.5111 0.1672 34022TIP3 OH258639 10.175 9.580 8.474 0.2384 -0.6235 0.0080 34022TIP3 H158640 10.184 9.564 8.380 1.1991 0.0518 -0.0298 34022TIP3 H258641 10.251 9.635 8.496 -0.9049 0.6745 0.8403 34023TIP3 OH258642 7.835 5.344 0.415 -0.5303 -0.1349 -0.0139 34023TIP3 H158643 7.851 5.438 0.422 0.2713 -0.3197 0.8555 34023TIP3 H258644 7.742 5.334 0.435 -0.8089 0.5436 -0.9261 34024TIP3 OH258645 1.200 7.528 1.136 -0.0368 -0.1805 0.4649 34024TIP3 H158646 1.119 7.481 1.115 -0.3745 -0.7034 2.6708 34024TIP3 H258647 1.174 7.621 1.137 -1.2400 -0.4379 3.2250 34025TIP3 OH258648 10.593 6.297 4.634 -0.5838 -0.2596 -0.0905 34025TIP3 H158649 10.551 6.356 4.571 -0.3838 -1.8434 -1.8096 34025TIP3 H258650 10.680 6.335 4.647 -0.8046 0.3705 -0.3974 34026TIP3 OH258651 1.372 4.230 12.431 0.2019 -0.5801 -0.0599 34026TIP3 H158652 1.342 4.140 12.441 1.6450 -1.1853 -0.8584 34026TIP3 H258653 1.347 4.255 12.342 1.2476 -0.7873 -0.4245 34027TIP3 OH258654 11.073 0.047 11.471 -0.2729 0.1496 -0.0875 34027TIP3 H158655 11.123 -0.034 11.463 -0.8666 -0.1512 -0.9735 34027TIP3 H258656 11.138 0.116 11.470 0.3299 -0.3273 1.6955 34028TIP3 OH258657 1.840 4.544 12.052 0.2692 -0.2909 0.7203 34028TIP3 H158658 1.907 4.611 12.066 -0.1067 -0.2003 2.1433 34028TIP3 H258659 1.765 4.593 12.019 -0.0977 0.0582 2.0149 34029TIP3 OH258660 7.400 3.349 3.256 0.7080 0.4558 0.3973 34029TIP3 H158661 7.437 3.294 3.325 0.9266 0.9362 0.6621 34029TIP3 H258662 7.467 3.348 3.187 -0.7451 -2.5239 -1.1678 34030TIP3 OH258663 3.739 5.989 10.600 0.1255 1.0216 0.4203 34030TIP3 H158664 3.759 6.083 10.606 -0.0286 1.1315 -0.6487 34030TIP3 H258665 3.651 5.986 10.562 0.1148 0.4393 0.4896 34031TIP3 OH258666 8.800 6.158 8.839 0.4447 0.0636 0.0788 34031TIP3 H158667 8.786 6.069 8.806 1.6728 -0.1022 -0.0308 34031TIP3 H258668 8.788 6.214 8.763 -0.8986 0.0752 0.2611 34032TIP3 OH258669 8.778 8.729 3.427 0.7922 0.4838 0.2242 34032TIP3 H158670 8.821 8.811 3.405 0.5310 0.3090 -0.9959 34032TIP3 H258671 8.700 8.755 3.476 -0.8534 1.2067 -2.5792 34033TIP3 OH258672 2.876 10.891 11.410 0.8966 0.4057 -0.4773 34033TIP3 H158673 2.910 10.827 11.347 0.6979 1.0324 -1.2259 34033TIP3 H258674 2.792 10.918 11.374 -0.1506 -0.6446 1.0327 34034TIP3 OH258675 11.200 5.396 3.000 -0.0721 0.1200 0.6054 34034TIP3 H158676 11.171 5.455 3.070 1.1029 1.6525 -0.1459 34034TIP3 H258677 11.287 5.368 3.028 -0.1078 -0.2562 0.3463 34035TIP3 OH258678 2.915 11.020 12.636 0.2051 0.3758 0.0226 34035TIP3 H158679 2.900 11.063 12.720 0.1578 4.0532 -1.6934 34035TIP3 H258680 2.991 10.963 12.651 -0.3513 0.2071 2.7001 34036TIP3 OH258681 11.851 9.635 3.765 0.3747 0.5250 -0.8968 34036TIP3 H158682 11.785 9.574 3.733 -0.8411 0.9352 0.7033 34036TIP3 H258683 11.934 9.598 3.735 -0.3916 -1.3467 -0.8624 34037TIP3 OH258684 1.008 8.749 12.281 0.4808 -0.2608 -0.1058 34037TIP3 H158685 0.917 8.780 12.280 -0.0007 -1.5672 0.2369 34037TIP3 H258686 1.056 8.818 12.325 -0.0111 1.2510 -1.8299 34038TIP3 OH258687 5.709 7.455 1.832 0.2650 -0.0281 0.1059 34038TIP3 H158688 5.726 7.397 1.758 0.2036 -0.5778 0.5221 34038TIP3 H258689 5.689 7.397 1.905 2.4560 0.4039 1.1299 34039TIP3 OH258690 1.942 5.283 12.537 -0.3269 -0.1212 0.1897 34039TIP3 H158691 1.912 5.364 12.577 0.2341 0.1637 0.0385 34039TIP3 H258692 1.895 5.279 12.453 -0.8748 -0.3049 0.5027 34040TIP3 OH258693 5.782 6.933 8.228 -0.4478 -0.1186 -0.0022 34040TIP3 H158694 5.811 6.978 8.308 -0.5432 0.6991 -0.4171 34040TIP3 H258695 5.687 6.948 8.225 -0.3370 0.5381 -0.6685 34041TIP3 OH258696 4.110 1.718 2.193 0.1648 -0.2842 0.6493 34041TIP3 H158697 4.074 1.667 2.121 0.9083 0.0306 0.0420 34041TIP3 H258698 4.041 1.781 2.215 0.0050 -0.2609 0.0854 34042TIP3 OH258699 3.966 2.619 1.076 0.5908 0.1616 0.3169 34042TIP3 H158700 3.996 2.634 0.986 -0.6693 -3.5618 -0.9382 34042TIP3 H258701 4.005 2.535 1.100 -1.3626 -0.3096 2.1292 34043TIP3 OH258702 10.159 0.923 1.950 -0.1528 -0.4474 -0.4704 34043TIP3 H158703 10.252 0.902 1.954 0.2725 1.2665 -0.5875 34043TIP3 H258704 10.133 0.935 2.041 -0.4472 -1.5835 -0.3880 34044TIP3 OH258705 9.908 1.417 12.701 -0.2239 -0.6793 0.0411 34044TIP3 H158706 9.845 1.431 12.630 0.5404 -1.3730 -0.8120 34044TIP3 H258707 9.918 1.322 12.705 -0.0722 -0.6367 0.9311 34045TIP3 OH258708 2.465 8.073 9.026 -0.2312 0.6956 -0.2503 34045TIP3 H158709 2.384 8.033 8.994 -0.2945 -1.5788 2.3604 34045TIP3 H258710 2.437 8.149 9.076 -0.7153 0.2584 0.1479 34046TIP3 OH258711 2.757 9.291 2.806 -0.3967 -0.2718 -0.3180 34046TIP3 H158712 2.781 9.299 2.713 0.2718 1.1754 -0.0410 34046TIP3 H258713 2.827 9.237 2.843 -1.5027 -2.2231 -0.9298 34047TIP3 OH258714 1.230 4.187 0.872 0.8093 -0.0097 -0.5401 34047TIP3 H158715 1.170 4.186 0.947 -1.1539 -2.1933 -2.0080 34047TIP3 H258716 1.222 4.276 0.837 -0.7993 0.0683 -0.0756 34048TIP3 OH258717 4.884 4.272 1.406 0.5718 0.0602 -0.1500 34048TIP3 H158718 4.930 4.302 1.327 -0.0607 -0.8639 -0.8877 34048TIP3 H258719 4.946 4.289 1.477 1.3336 0.4981 -0.8967 34049TIP3 OH258720 5.946 0.531 1.246 0.0491 0.2873 0.3660 34049TIP3 H158721 5.858 0.548 1.212 0.6682 0.1278 -1.4181 34049TIP3 H258722 6.005 0.559 1.176 1.3305 -2.5471 0.1747 34050TIP3 OH258723 9.322 5.936 0.387 0.4186 0.1015 -0.2329 34050TIP3 H158724 9.242 5.983 0.362 -0.8987 -0.9712 1.7396 34050TIP3 H258725 9.381 5.949 0.312 -2.2766 -0.7320 -2.7018 34051TIP3 OH258726 9.420 5.974 1.325 -0.4091 0.6013 -0.2056 34051TIP3 H158727 9.363 5.915 1.275 -1.0311 -0.2511 1.4112 34051TIP3 H258728 9.500 5.923 1.341 1.0028 1.8714 -2.6571 34052TIP3 OH258729 0.785 1.746 10.923 -0.2154 -0.1761 -0.6428 34052TIP3 H158730 0.869 1.758 10.968 0.8246 -2.6048 -1.7380 34052TIP3 H258731 0.785 1.814 10.854 0.3834 0.4655 -0.0276 34053TIP3 OH258732 6.604 9.768 2.074 -0.6429 0.0502 0.2863 34053TIP3 H158733 6.556 9.687 2.053 -1.6773 0.6909 0.0928 34053TIP3 H258734 6.543 9.819 2.128 -0.0779 0.7783 0.2558 34054TIP3 OH258735 7.728 5.370 1.068 -0.0649 -0.0149 -0.0304 34054TIP3 H158736 7.723 5.457 1.108 -0.4526 -0.7197 1.5093 34054TIP3 H258737 7.741 5.388 0.975 2.6043 1.6962 0.5480 34055TIP3 OH258738 10.268 0.031 4.354 0.2922 0.2612 0.1639 34055TIP3 H158739 10.194 0.071 4.307 0.3519 1.8938 1.3597 34055TIP3 H258740 10.343 0.043 4.295 -0.0173 0.4061 -0.2088 34056TIP3 OH258741 5.900 3.596 3.612 -0.4078 -0.4971 0.6201 34056TIP3 H158742 5.980 3.645 3.594 -0.6972 0.0385 0.7567 34056TIP3 H258743 5.839 3.662 3.647 -1.8546 -0.2756 -2.0345 34057TIP3 OH258744 1.673 5.329 0.973 -0.0866 -0.0325 0.4974 34057TIP3 H158745 1.711 5.292 0.893 2.2458 0.4743 1.2938 34057TIP3 H258746 1.688 5.262 1.040 0.6855 0.7356 1.1180 34058TIP3 OH258747 7.642 2.034 9.327 -0.6461 -0.0429 -0.7887 34058TIP3 H158748 7.653 1.956 9.272 -0.2390 0.5751 -1.6005 34058TIP3 H258749 7.672 2.006 9.414 -0.0057 -0.6362 -1.1901 34059TIP3 OH258750 10.051 11.854 12.393 -0.2508 -0.4530 0.3468 34059TIP3 H158751 9.989 11.835 12.464 1.6411 1.9039 2.8815 34059TIP3 H258752 10.134 11.816 12.423 1.0482 2.1937 0.4524 34060TIP3 OH258753 3.590 9.062 2.644 -0.0310 0.0854 -0.3611 34060TIP3 H158754 3.529 9.133 2.623 -0.0800 0.6550 1.5113 34060TIP3 H258755 3.535 8.993 2.681 0.1735 -0.4511 -1.0314 34061TIP3 OH258756 0.129 7.282 2.963 0.0996 0.7789 -0.3106 34061TIP3 H158757 0.068 7.356 2.964 -2.1593 -0.9729 0.8388 34061TIP3 H258758 0.089 7.218 2.904 1.7521 0.2266 -0.8994 34062TIP3 OH258759 11.400 11.470 12.314 0.1681 0.3100 -0.7400 34062TIP3 H158760 11.331 11.510 12.367 -0.1713 0.2218 -1.1086 34062TIP3 H258761 11.442 11.544 12.270 1.8335 0.6334 1.2043 34063TIP3 OH258762 3.115 10.215 2.471 -0.5594 -0.2801 0.1929 34063TIP3 H158763 3.124 10.123 2.497 -1.1356 0.1768 2.2274 34063TIP3 H258764 3.086 10.212 2.380 0.6079 -2.0669 -0.1607 34064TIP3 OH258765 1.743 10.171 2.906 -0.0009 -0.2387 0.1508 34064TIP3 H158766 1.693 10.107 2.856 0.0652 0.2863 -0.5950 34064TIP3 H258767 1.774 10.235 2.841 0.8419 -0.0370 0.7250 34065TIP3 OH258768 4.121 0.696 8.809 0.6521 -0.4907 0.2602 34065TIP3 H158769 4.211 0.725 8.825 0.5131 0.2563 -0.2249 34065TIP3 H258770 4.074 0.777 8.786 -0.0424 -0.9350 0.0795 34066TIP3 OH258771 4.305 11.710 0.070 -0.0070 0.1472 0.0020 34066TIP3 H158772 4.289 11.621 0.099 0.6483 0.3171 0.9528 34066TIP3 H258773 4.300 11.763 0.150 1.8759 0.6332 -0.1415 34067TIP3 OH258774 10.889 2.351 8.465 0.4086 -0.3821 -0.2596 34067TIP3 H158775 10.795 2.371 8.464 0.8094 1.9686 1.1149 34067TIP3 H258776 10.927 2.408 8.398 0.9016 -1.2798 -0.7700 34068TIP3 OH258777 8.471 8.183 11.683 0.2714 -0.0968 -0.5083 34068TIP3 H158778 8.431 8.252 11.735 1.7001 -0.8912 1.7951 34068TIP3 H258779 8.459 8.104 11.735 0.8569 -1.1417 -1.9052 34069TIP3 OH258780 11.043 6.833 2.745 -0.2807 -0.1539 0.0897 34069TIP3 H158781 11.046 6.740 2.768 1.0480 -0.1013 0.1842 34069TIP3 H258782 11.091 6.839 2.663 -2.4306 0.1131 -1.2420 34070TIP3 OH258783 2.983 5.050 3.436 0.0280 -0.2437 0.3727 34070TIP3 H158784 2.902 5.014 3.470 -0.6469 1.2319 0.4054 34070TIP3 H258785 2.969 5.057 3.342 0.0445 0.1702 0.3984 34071TIP3 OH258786 0.091 1.775 1.502 -0.7553 -0.1236 0.0442 34071TIP3 H158787 0.039 1.701 1.471 -0.4219 -1.3893 2.2248 34071TIP3 H258788 0.158 1.734 1.557 -0.7204 1.8229 1.5313 34072TIP3 OH258789 2.551 6.279 10.323 -0.0352 0.3346 -1.0044 34072TIP3 H158790 2.485 6.209 10.329 0.7940 -0.4022 -0.1960 34072TIP3 H258791 2.628 6.237 10.286 1.2776 0.1536 1.6751 34073TIP3 OH258792 2.280 4.684 1.238 -0.1724 0.0665 -0.0811 34073TIP3 H158793 2.331 4.603 1.246 -0.2628 -0.1874 -1.8451 34073TIP3 H258794 2.249 4.685 1.148 0.3556 2.3998 -0.2990 34074TIP3 OH258795 3.684 6.114 1.379 -0.5216 -0.4928 -0.4457 34074TIP3 H158796 3.620 6.066 1.431 1.5658 -1.3372 1.4952 34074TIP3 H258797 3.767 6.068 1.394 0.7026 0.9381 -2.3296 34075TIP3 OH258798 2.075 11.021 10.872 -0.0043 -0.1043 0.4902 34075TIP3 H158799 2.166 10.992 10.878 -0.0896 -1.0415 -1.7116 34075TIP3 H258800 2.070 11.068 10.788 -1.4982 0.1014 0.6635 34076TIP3 OH258801 3.765 8.541 12.902 -0.3200 -0.6887 -0.1301 34076TIP3 H158802 3.824 8.484 12.853 1.0382 -1.3667 2.1101 34076TIP3 H258803 3.736 8.488 12.976 1.6942 1.6147 2.5539 34077TIP3 OH258804 11.315 8.722 3.778 -0.4478 -0.0975 -0.2100 34077TIP3 H158805 11.396 8.737 3.826 -1.0933 0.1228 0.8461 34077TIP3 H258806 11.343 8.691 3.692 0.7396 -2.7864 1.0347 34078TIP3 OH258807 0.057 7.276 8.165 -0.0092 0.3713 0.1644 34078TIP3 H158808 0.132 7.334 8.151 -0.3165 0.4135 -1.4389 34078TIP3 H258809 -0.019 7.332 8.152 -0.3088 -0.3863 -1.5220 34079TIP3 OH258810 5.283 3.372 11.195 -0.0858 -0.0260 0.2359 34079TIP3 H158811 5.221 3.318 11.243 1.4676 -2.4530 -0.3391 34079TIP3 H258812 5.241 3.387 11.110 -1.1312 0.9305 0.8933 34080TIP3 OH258813 6.988 5.300 3.347 -0.4491 -0.1084 0.4008 34080TIP3 H158814 6.952 5.212 3.332 -1.3583 0.2606 0.3682 34080TIP3 H258815 7.035 5.321 3.265 -0.5882 -0.3903 0.2478 34081TIP3 OH258816 9.729 7.314 1.863 0.4717 -0.3088 -0.0864 34081TIP3 H158817 9.719 7.345 1.773 1.0901 0.6236 0.1534 34081TIP3 H258818 9.770 7.228 1.854 -0.5120 -0.7304 -0.7294 34082TIP3 OH258819 4.509 11.488 12.864 0.3315 0.2550 0.3239 34082TIP3 H158820 4.533 11.445 12.946 -1.6974 0.0819 0.8565 34082TIP3 H258821 4.427 11.533 12.882 0.9070 1.9691 -1.0476 34083TIP3 OH258822 5.466 7.109 10.088 0.0893 0.5150 0.1186 34083TIP3 H158823 5.472 7.081 9.997 -2.3940 1.0356 -0.2691 34083TIP3 H258824 5.440 7.201 10.083 1.0585 0.8871 1.3834 34084TIP3 OH258825 6.468 2.568 4.749 0.9522 -0.1064 -0.8706 34084TIP3 H158826 6.547 2.615 4.777 0.9388 -0.0002 -1.0103 34084TIP3 H258827 6.396 2.623 4.778 0.8650 -1.1326 0.9804 34085TIP3 OH258828 1.355 4.755 12.292 0.1988 -0.0927 -0.2612 34085TIP3 H158829 1.375 4.742 12.385 0.1722 -0.4425 -0.3038 34085TIP3 H258830 1.333 4.668 12.260 -1.1807 0.2400 -0.2730 34086TIP3 OH258831 6.147 8.319 2.438 0.3920 0.5204 -0.2754 34086TIP3 H158832 6.238 8.325 2.410 0.2588 1.2773 -0.5647 34086TIP3 H258833 6.128 8.225 2.437 1.2724 0.3263 0.1360 34087TIP3 OH258834 2.352 6.226 11.847 -0.4184 -0.5729 0.0926 34087TIP3 H158835 2.379 6.220 11.938 -1.1075 0.0464 0.3536 34087TIP3 H258836 2.256 6.223 11.850 -0.4890 0.3923 -0.5144 34088TIP3 OH258837 2.625 8.231 2.461 -0.1192 0.2827 0.0429 34088TIP3 H158838 2.685 8.192 2.397 0.0790 2.2569 -1.0642 34088TIP3 H258839 2.672 8.227 2.544 1.4520 1.4283 -0.7282 34089TIP3 OH258840 10.252 8.565 9.018 -0.6783 0.3277 -0.4163 34089TIP3 H158841 10.267 8.497 9.084 -0.5435 -1.1137 -1.8967 34089TIP3 H258842 10.331 8.619 9.021 -0.7324 0.3722 0.6820 34090TIP3 OH258843 2.163 6.313 12.507 -0.7952 0.3051 0.1702 34090TIP3 H158844 2.125 6.392 12.546 -0.2412 0.0009 1.3656 34090TIP3 H258845 2.162 6.248 12.577 1.3525 0.1066 0.0960 34091TIP3 OH258846 3.384 3.928 0.341 -0.4154 -0.3549 -0.0368 34091TIP3 H158847 3.369 3.989 0.269 -0.0567 -0.2231 0.0009 34091TIP3 H258848 3.428 3.980 0.408 -1.0905 -0.3735 0.4374 34092TIP3 OH258849 1.932 10.136 11.106 -0.3665 -0.2809 -0.0891 34092TIP3 H158850 1.836 10.143 11.101 -0.3871 -0.7779 -0.4692 34092TIP3 H258851 1.949 10.095 11.191 -0.5718 -1.5201 -0.6263 34093TIP3 OH258852 11.588 3.316 0.323 0.1366 -0.0110 0.3416 34093TIP3 H158853 11.519 3.295 0.260 1.0446 0.6073 -0.9067 34093TIP3 H258854 11.545 3.372 0.388 -0.3410 1.2658 -1.0036 34094TIP3 OH258855 7.893 7.042 10.033 -0.2166 0.5234 0.8480 34094TIP3 H158856 7.938 7.057 9.950 -0.4055 0.1520 0.6756 34094TIP3 H258857 7.910 7.121 10.085 -1.5106 1.5009 -0.1671 34095TIP3 OH258858 3.499 7.751 3.405 0.4373 -0.4986 0.0327 34095TIP3 H158859 3.517 7.662 3.435 -2.5314 -0.5213 2.1627 34095TIP3 H258860 3.462 7.795 3.482 -1.3642 1.5404 -1.8804 34096TIP3 OH258861 6.875 5.108 1.562 -0.3944 -0.1600 0.2484 34096TIP3 H158862 6.811 5.074 1.500 -0.2965 0.2756 -0.0969 34096TIP3 H258863 6.824 5.168 1.618 -0.4760 -0.5267 0.5746 34097TIP3 OH258864 1.976 4.058 0.324 -0.4821 0.1241 0.5732 34097TIP3 H158865 1.983 4.058 0.229 -2.4384 1.3151 0.3785 34097TIP3 H258866 1.997 3.968 0.350 -0.5014 -0.3722 -1.0237 34098TIP3 OH258867 2.976 11.813 0.573 -0.1661 0.1019 0.2121 34098TIP3 H158868 2.922 11.885 0.539 -0.2292 -0.2413 -0.4264 34098TIP3 H258869 3.024 11.852 0.646 -0.9758 0.5215 0.5318 34099TIP3 OH258870 4.249 9.341 4.132 0.2014 0.2602 0.0614 34099TIP3 H158871 4.251 9.375 4.042 -0.2026 0.6532 0.1964 34099TIP3 H258872 4.308 9.399 4.181 0.3078 0.1376 0.0772 34100TIP3 OH258873 4.890 5.656 11.480 0.1451 0.0067 -0.2363 34100TIP3 H158874 4.980 5.632 11.499 0.0068 0.5021 1.2125 34100TIP3 H258875 4.859 5.589 11.418 1.3184 -0.4947 -0.2981 34101TIP3 OH258876 7.124 5.881 1.542 0.0560 -0.2901 -0.2682 34101TIP3 H158877 7.169 5.952 1.497 0.3616 0.4774 1.1987 34101TIP3 H258878 7.039 5.875 1.498 -0.0761 1.1483 -0.2612 34102TIP3 OH258879 6.557 7.850 3.840 0.2261 0.5457 0.0454 34102TIP3 H158880 6.566 7.928 3.895 0.0965 0.0373 0.7998 34102TIP3 H258881 6.647 7.830 3.813 0.5790 -0.4155 1.8025 34103TIP3 OH258882 10.595 4.748 2.561 0.5633 0.3303 -0.0470 34103TIP3 H158883 10.686 4.728 2.538 0.0121 0.0932 -2.2891 34103TIP3 H258884 10.562 4.799 2.487 -0.8671 1.2549 1.1700 34104TIP3 OH258885 2.188 -0.013 2.957 -0.1864 -0.2579 -0.2263 34104TIP3 H158886 2.167 0.078 2.939 1.6602 0.3925 0.6051 34104TIP3 H258887 2.119 -0.043 3.015 -0.7322 0.6571 -0.3917 34105TIP3 OH258888 0.190 4.240 0.648 -0.4201 0.1288 0.2884 34105TIP3 H158889 0.250 4.188 0.595 -0.0855 0.1990 0.5992 34105TIP3 H258890 0.199 4.329 0.614 -1.6899 -0.1429 -0.8891 34106TIP3 OH258891 3.140 7.868 3.599 0.4878 0.4144 0.0657 34106TIP3 H158892 3.152 7.781 3.639 0.5377 0.5225 0.2864 34106TIP3 H258893 3.219 7.916 3.623 1.6417 -0.2415 -2.0808 34107TIP3 OH258894 5.695 7.879 12.023 0.2774 0.0219 0.5055 34107TIP3 H158895 5.708 7.812 12.090 1.9543 0.2770 0.4864 34107TIP3 H258896 5.684 7.829 11.942 -2.2520 -0.3053 0.9774 34108TIP3 OH258897 0.170 2.160 7.650 -0.6641 0.4147 0.1156 34108TIP3 H158898 0.204 2.224 7.587 -1.5702 0.8046 -0.0030 34108TIP3 H258899 0.104 2.111 7.600 1.5816 -2.1870 -0.4711 34109TIP3 OH258900 7.505 4.448 3.998 0.0920 -0.5739 -0.0498 34109TIP3 H158901 7.422 4.430 4.041 0.0179 -2.3394 -0.8310 34109TIP3 H258902 7.512 4.544 3.997 -2.4631 -0.3250 -0.9605 34110TIP3 OH258903 8.298 9.478 2.293 0.0413 0.3164 0.3811 34110TIP3 H158904 8.258 9.430 2.220 -1.7080 2.1456 0.0240 34110TIP3 H258905 8.243 9.457 2.368 -0.2726 1.1026 0.3849 34111TIP3 OH258906 3.303 0.681 8.925 0.2689 0.0106 -0.4283 34111TIP3 H158907 3.237 0.735 8.969 0.4891 -0.4150 0.4358 34111TIP3 H258908 3.384 0.730 8.937 0.4926 -0.5667 0.4753 34112TIP3 OH258909 0.302 7.020 1.938 -0.6588 0.4247 -0.4749 34112TIP3 H158910 0.307 7.096 1.996 -3.4399 1.0785 -0.9630 34112TIP3 H258911 0.305 7.056 1.850 0.7612 -0.3283 -0.7721 34113TIP3 OH258912 9.390 2.182 1.724 -0.1522 0.4313 -0.1247 34113TIP3 H158913 9.361 2.232 1.648 1.2185 -0.6179 -1.4271 34113TIP3 H258914 9.327 2.111 1.732 0.3459 -0.1368 -1.0678 34114TIP3 OH258915 6.771 7.861 11.018 -0.5907 -0.2284 0.3481 34114TIP3 H158916 6.736 7.771 11.022 -1.9306 0.1857 -1.0793 34114TIP3 H258917 6.719 7.904 10.950 1.2731 1.1091 -0.3146 34115TIP3 OH258918 7.532 1.491 9.532 0.2607 -0.5330 0.6901 34115TIP3 H158919 7.562 1.570 9.488 -1.9442 1.0091 1.7692 34115TIP3 H258920 7.479 1.446 9.467 -0.1153 -0.0797 0.6814 34116TIP3 OH258921 8.148 3.058 10.954 -0.0478 0.2188 -0.2178 34116TIP3 H158922 8.102 3.121 10.900 -1.0697 0.6168 1.0879 34116TIP3 H258923 8.096 2.978 10.947 1.2146 -0.5202 -1.8267 34117TIP3 OH258924 11.287 0.957 2.259 -0.0434 -0.3159 -0.3051 34117TIP3 H158925 11.235 0.937 2.181 -0.1719 -1.3186 0.0203 34117TIP3 H258926 11.346 0.882 2.268 2.3569 1.3144 -1.3596 34118TIP3 OH258927 11.848 3.075 2.633 -0.4085 -0.5077 -0.1261 34118TIP3 H158928 11.910 3.062 2.704 0.2852 -2.8670 -1.0633 34118TIP3 H258929 11.809 2.989 2.618 -1.5938 0.2284 -1.6671 34119TIP3 OH258930 9.758 6.593 11.472 0.2529 -0.0052 0.2835 34119TIP3 H158931 9.787 6.653 11.540 0.6563 0.2959 -0.1529 34119TIP3 H258932 9.810 6.514 11.486 2.1917 0.9443 -1.2262 34120TIP3 OH258933 5.456 2.119 8.938 0.3987 0.5788 0.2214 34120TIP3 H158934 5.467 2.135 9.032 1.4654 -3.4784 0.9847 34120TIP3 H258935 5.538 2.146 8.899 0.5291 0.8902 0.7049 34121TIP3 OH258936 0.384 8.623 12.637 -0.0326 -0.4951 0.2238 34121TIP3 H158937 0.297 8.626 12.598 0.0504 -0.0329 0.0675 34121TIP3 H258938 0.442 8.594 12.567 0.1123 0.3093 -0.0069 34122TIP3 OH258939 4.333 5.582 0.290 -0.2682 0.2885 -0.3093 34122TIP3 H158940 4.290 5.550 0.210 -0.0498 -2.6367 0.6175 34122TIP3 H258941 4.424 5.594 0.265 -0.7717 2.6713 -1.2743 34123TIP3 OH258942 8.915 7.686 1.348 -0.4967 0.1852 0.2576 34123TIP3 H158943 8.864 7.742 1.408 -2.8337 -1.7439 0.2144 34123TIP3 H258944 8.855 7.668 1.276 0.2918 -2.0484 0.1075 34124TIP3 OH258945 2.794 4.488 11.475 -0.3644 0.4254 -0.2917 34124TIP3 H158946 2.734 4.477 11.402 0.1815 -1.5259 -0.4967 34124TIP3 H258947 2.752 4.442 11.548 0.5839 -0.4450 -0.2774 34125TIP3 OH258948 11.436 11.054 8.546 -0.2432 0.0230 -0.3387 34125TIP3 H158949 11.421 11.108 8.469 -1.4330 -0.3882 -0.4225 34125TIP3 H258950 11.356 11.002 8.555 0.9437 -1.9254 -0.4258 34126TIP3 OH258951 3.728 3.774 0.550 0.4546 0.3274 0.0656 34126TIP3 H158952 3.820 3.766 0.573 0.7076 -1.2504 -1.2554 34126TIP3 H258953 3.727 3.795 0.457 -0.4882 -0.9827 -0.2581 34127TIP3 OH258954 1.150 9.814 3.107 -0.0376 0.4030 0.1606 34127TIP3 H158955 1.187 9.879 3.167 -1.8253 0.2410 1.5057 34127TIP3 H258956 1.138 9.735 3.161 -1.0024 0.0159 -0.5913 34128TIP3 OH258957 9.526 8.784 9.829 0.2696 0.0286 -0.1794 34128TIP3 H158958 9.563 8.762 9.744 -0.2501 -0.3255 -0.3170 34128TIP3 H258959 9.458 8.718 9.844 -0.0720 0.4632 0.2212 34129TIP3 OH258960 9.226 8.584 8.310 -0.0810 0.1319 0.1970 34129TIP3 H158961 9.166 8.576 8.236 -1.0136 0.4706 0.9034 34129TIP3 H258962 9.216 8.501 8.358 0.0115 0.1870 0.3129 34130TIP3 OH258963 9.743 1.597 11.837 -0.4583 -0.3520 -0.0404 34130TIP3 H158964 9.692 1.637 11.766 -0.1796 -0.4081 -0.2784 34130TIP3 H258965 9.793 1.528 11.794 -1.2808 -1.2713 0.4552 34131TIP3 OH258966 4.940 6.942 10.635 -0.2771 0.0551 -0.2759 34131TIP3 H158967 4.913 6.868 10.580 -1.5152 -0.7946 1.4048 34131TIP3 H258968 5.023 6.913 10.674 -1.1819 -0.8446 1.0423 34132TIP3 OH258969 7.515 10.041 12.806 -0.3427 0.4097 -0.0080 34132TIP3 H158970 7.544 9.985 12.734 -1.3510 0.4181 -0.4358 34132TIP3 H258971 7.567 10.012 12.881 0.8138 0.4863 -0.7544 34133TIP3 OH258972 11.373 2.811 4.788 -0.2379 -0.0714 -0.5618 34133TIP3 H158973 11.444 2.844 4.844 -1.5461 -0.1406 1.2436 34133TIP3 H258974 11.344 2.888 4.739 1.2224 -0.1017 -1.5348 34134TIP3 OH258975 8.039 4.211 8.409 0.1775 -0.5065 -0.2322 34134TIP3 H158976 8.135 4.217 8.404 0.2187 -0.6302 0.3610 34134TIP3 H258977 8.015 4.152 8.338 0.5805 -0.8068 -0.1257 34135TIP3 OH258978 3.824 11.533 12.233 -0.1966 -0.1258 0.1729 34135TIP3 H158979 3.762 11.512 12.303 -0.4553 1.5886 0.4922 34135TIP3 H258980 3.769 11.568 12.162 0.3433 1.0508 0.3160 34136TIP3 OH258981 10.200 10.265 10.153 -0.0946 0.1811 -0.6413 34136TIP3 H158982 10.142 10.323 10.203 -1.5598 -0.9065 -1.0143 34136TIP3 H258983 10.207 10.307 10.067 -2.4935 -0.9257 -1.4654 34137TIP3 OH258984 2.214 0.874 1.994 0.1721 0.6262 -0.0671 34137TIP3 H158985 2.259 0.946 1.949 -0.9575 1.1181 -0.4410 34137TIP3 H258986 2.195 0.909 2.081 2.9934 -0.5694 1.1400 34138TIP3 OH258987 11.721 2.507 9.648 0.0324 0.0991 0.1607 34138TIP3 H158988 11.676 2.578 9.602 0.0290 -1.0093 -1.6561 34138TIP3 H258989 11.710 2.528 9.740 -2.2232 1.0963 -0.2565 34139TIP3 OH258990 7.993 3.630 5.069 0.2330 -0.1743 -0.4628 34139TIP3 H158991 7.922 3.683 5.106 -0.2852 -1.0862 -0.1126 34139TIP3 H258992 7.949 3.568 5.011 0.6749 -1.1336 0.2065 34140TIP3 OH258993 9.805 8.988 0.150 -0.3025 0.5686 0.1998 34140TIP3 H158994 9.825 8.898 0.127 -0.4716 0.8123 -0.9937 34140TIP3 H258995 9.864 9.008 0.223 -3.1715 -1.8198 3.4916 34141TIP3 OH258996 2.016 8.583 4.063 0.6156 -0.0312 -0.0358 34141TIP3 H158997 2.033 8.581 4.157 2.6329 -0.5930 -0.3593 34141TIP3 H258998 1.983 8.671 4.046 0.1443 0.0493 1.2042 34142TIP3 OH258999 9.312 1.602 12.301 -0.3093 -0.1824 0.2332 34142TIP3 H159000 9.382 1.537 12.309 1.1216 1.0485 -1.6015 34142TIP3 H259001 9.306 1.642 12.388 2.6916 1.0527 -0.0279 34143TIP3 OH259002 6.366 0.366 11.866 -0.2323 -0.1182 0.1629 34143TIP3 H159003 6.274 0.350 11.848 -0.2201 -0.1074 0.0928 34143TIP3 H259004 6.397 0.416 11.792 0.8312 -3.4573 -1.8682 34144TIP3 OH259005 11.856 2.926 8.198 0.1769 0.2789 -0.0205 34144TIP3 H159006 11.765 2.895 8.193 -0.5282 2.1680 0.1431 34144TIP3 H259007 11.890 2.915 8.109 0.1102 -1.2620 0.1149 34145TIP3 OH259008 8.464 6.250 8.996 0.4735 -0.0404 -0.1713 34145TIP3 H159009 8.544 6.205 9.023 0.2522 -0.4198 -0.1467 34145TIP3 H259010 8.467 6.333 9.043 0.4063 -0.4298 0.5368 34146TIP3 OH259011 7.379 5.171 4.245 -0.2898 0.5640 0.3983 34146TIP3 H159012 7.356 5.250 4.196 -0.4404 0.4523 0.2875 34146TIP3 H259013 7.317 5.168 4.317 0.7722 1.4534 1.3858 34147TIP3 OH259014 10.789 5.681 10.562 0.0537 -0.2706 0.5601 34147TIP3 H159015 10.811 5.769 10.593 2.1431 -0.4482 -0.2458 34147TIP3 H259016 10.697 5.687 10.535 -0.4892 1.0581 2.5245 34148TIP3 OH259017 9.650 10.886 2.050 -0.4861 -0.0744 -0.1351 34148TIP3 H159018 9.641 10.795 2.020 -1.5972 0.2158 -0.7649 34148TIP3 H259019 9.741 10.894 2.075 -0.2268 -1.2092 -0.6221 34149TIP3 OH259020 8.053 5.437 1.188 -0.1749 -0.4397 -0.1858 34149TIP3 H159021 8.004 5.518 1.200 0.9032 0.0114 1.5246 34149TIP3 H259022 8.010 5.374 1.245 -0.1271 -0.6759 -0.4075 34150TIP3 OH259023 6.493 1.609 4.360 -0.1157 0.1603 -0.3532 34150TIP3 H159024 6.398 1.610 4.351 -0.6981 -0.6470 3.7197 34150TIP3 H259025 6.518 1.701 4.370 -1.2173 0.2193 2.9820 34151TIP3 OH259026 8.374 7.529 9.404 -0.5664 -0.1916 -0.0591 34151TIP3 H159027 8.284 7.551 9.430 -0.6926 -0.5785 -0.1539 34151TIP3 H259028 8.427 7.550 9.481 -0.6856 0.3971 -0.1334 34152TIP3 OH259029 7.470 1.945 9.800 0.4364 -0.8251 -0.1275 34152TIP3 H159030 7.548 1.909 9.843 0.5124 0.2767 0.7054 34152TIP3 H259031 7.485 1.930 9.707 1.0357 -1.7878 0.1068 34153TIP3 OH259032 5.078 1.023 0.035 -0.0691 -0.1697 -0.4078 34153TIP3 H159033 5.158 1.040 0.084 -0.6139 0.6412 0.2219 34153TIP3 H259034 5.031 0.958 0.088 0.1598 -0.6345 -0.7691 34154TIP3 OH259035 6.033 3.364 0.554 0.0835 -0.2092 -0.1127 34154TIP3 H159036 6.121 3.339 0.584 0.1606 -0.6929 -0.7283 34154TIP3 H259037 5.980 3.286 0.570 0.1122 -0.4573 -1.1687 34155TIP3 OH259038 6.774 5.007 0.870 -0.1854 -0.2343 -0.0122 34155TIP3 H159039 6.805 5.009 0.780 -0.3942 -0.5504 -0.0929 34155TIP3 H259040 6.796 4.919 0.901 -0.8804 -0.4234 -0.0305 34156TIP3 OH259041 9.468 5.316 10.525 0.5095 0.0909 0.1149 34156TIP3 H159042 9.437 5.364 10.449 0.0032 0.5249 0.5892 34156TIP3 H259043 9.389 5.299 10.577 0.9931 0.8996 1.1593 34157TIP3 OH259044 3.499 7.658 2.571 0.1357 -0.0285 -0.2210 34157TIP3 H159045 3.485 7.677 2.478 0.7927 0.0401 -0.3050 34157TIP3 H259046 3.418 7.687 2.613 -0.0873 0.1266 -0.7413 34158TIP3 OH259047 0.134 10.702 10.652 0.3823 0.0051 -0.1884 34158TIP3 H159048 0.118 10.647 10.728 -0.3727 1.1030 0.4824 34158TIP3 H259049 0.051 10.701 10.604 0.0937 1.1444 0.2480 34159TIP3 OH259050 11.568 1.800 2.784 0.6860 -0.3663 0.2066 34159TIP3 H159051 11.651 1.774 2.825 1.4046 -2.2344 -2.1647 34159TIP3 H259052 11.528 1.717 2.756 -0.3883 0.6763 -1.5380 34160TIP3 OH259053 6.326 5.915 0.902 0.0906 -0.1402 0.3236 34160TIP3 H159054 6.336 5.841 0.843 -1.0467 -0.9024 1.0570 34160TIP3 H259055 6.403 5.910 0.959 1.2293 0.6412 -1.0790 34161TIP3 OH259056 10.137 9.840 7.913 0.2193 -0.6884 -0.3590 34161TIP3 H159057 10.045 9.864 7.904 0.3450 -0.2109 -0.4129 34161TIP3 H259058 10.155 9.848 8.007 0.1248 -1.0821 -0.3081 34162TIP3 OH259059 8.973 9.823 0.961 0.4687 -0.3564 -0.2770 34162TIP3 H159060 8.951 9.733 0.937 1.2570 -0.2518 -1.4498 34162TIP3 H259061 9.068 9.822 0.971 0.5150 0.4256 -0.6194 34163TIP3 OH259062 8.618 5.100 9.040 0.1895 -0.5446 -0.2697 34163TIP3 H159063 8.697 5.059 9.076 0.7046 -0.2564 -1.0472 34163TIP3 H259064 8.614 5.185 9.083 -0.3821 -1.0414 0.6772 34164TIP3 OH259065 3.586 10.165 1.644 0.4685 -0.0469 0.2941 34164TIP3 H159066 3.543 10.152 1.728 -0.5411 -0.5880 -0.2937 34164TIP3 H259067 3.517 10.151 1.579 0.5877 2.8206 -0.5950 34165TIP3 OH259068 4.983 6.372 3.366 0.0565 -0.2926 -0.2245 34165TIP3 H159069 4.920 6.377 3.437 -0.6478 -1.7895 -0.6851 34165TIP3 H259070 4.935 6.401 3.288 0.7788 1.2041 -0.1296 34166TIP3 OH259071 0.473 1.260 11.740 -0.0641 0.0695 0.3177 34166TIP3 H159072 0.432 1.175 11.725 1.2449 -0.6379 0.5802 34166TIP3 H259073 0.537 1.243 11.810 1.4499 0.8365 -0.8111 34167TIP3 OH259074 5.810 9.736 1.024 0.5872 -0.3409 -0.4677 34167TIP3 H159075 5.833 9.828 1.012 -0.2535 0.0798 0.9104 34167TIP3 H259076 5.892 9.694 1.049 0.6284 0.4234 0.7708 34168TIP3 OH259077 3.917 0.404 4.555 -0.5018 0.4393 -0.0140 34168TIP3 H159078 3.918 0.488 4.603 1.2650 -0.3167 1.4050 34168TIP3 H259079 4.004 0.399 4.515 0.3085 -1.6735 1.8110 34169TIP3 OH259080 11.569 3.856 9.484 0.1183 0.3107 0.4622 34169TIP3 H159081 11.533 3.934 9.442 1.8706 1.0028 0.1648 34169TIP3 H259082 11.596 3.885 9.571 0.8450 0.0773 0.3260 34170TIP3 OH259083 1.846 7.158 1.622 -0.3496 -0.4037 0.8928 34170TIP3 H159084 1.773 7.100 1.646 -1.0571 0.6909 1.4786 34170TIP3 H259085 1.898 7.166 1.702 0.8558 -1.7746 0.2709 34171TIP3 OH259086 5.348 10.821 1.692 -0.0380 -0.4466 0.1862 34171TIP3 H159087 5.324 10.755 1.758 -0.6208 -0.7389 -0.3020 34171TIP3 H259088 5.319 10.782 1.609 0.6708 -0.0747 -0.2369 34172TIP3 OH259089 0.526 9.668 11.682 0.2981 -0.9683 0.0902 34172TIP3 H159090 0.454 9.625 11.728 -0.9792 -1.5859 -2.3273 34172TIP3 H259091 0.605 9.622 11.712 -0.5615 -1.9726 0.8978 34173TIP3 OH259092 6.077 5.003 4.315 0.1090 -0.4465 0.0583 34173TIP3 H159093 6.107 4.999 4.406 -0.8557 -0.2939 0.4069 34173TIP3 H259094 5.982 4.992 4.322 -0.0795 0.5043 -0.8491 34174TIP3 OH259095 2.174 1.106 8.510 0.1017 -0.4355 -0.2632 34174TIP3 H159096 2.255 1.158 8.510 -1.1452 1.6601 1.5898 34174TIP3 H259097 2.127 1.135 8.433 0.0200 0.2325 0.0275 34175TIP3 OH259098 7.152 8.561 12.330 0.6982 0.0716 0.2722 34175TIP3 H159099 7.101 8.642 12.326 -1.0838 -0.9483 1.0043 34175TIP3 H259100 7.097 8.496 12.287 0.5278 -1.4561 2.5871 34176TIP3 OH259101 5.966 8.494 12.676 -0.2691 0.1214 -0.0588 34176TIP3 H159102 5.974 8.585 12.704 -0.4679 -0.2873 1.3950 34176TIP3 H259103 6.048 8.476 12.629 -0.6800 1.3380 -1.3185 34177TIP3 OH259104 5.227 4.589 3.830 -0.3946 0.3158 -0.6572 34177TIP3 H159105 5.133 4.578 3.843 -0.4508 1.5642 0.2318 34177TIP3 H259106 5.255 4.511 3.782 -1.9182 0.0357 -1.1316 34178TIP3 OH259107 10.575 3.357 10.689 0.3348 0.7538 0.4730 34178TIP3 H159108 10.577 3.452 10.699 0.6238 0.8281 -0.2105 34178TIP3 H259109 10.521 3.342 10.611 0.8049 0.3942 0.2114 34179TIP3 OH259110 7.312 6.771 10.067 -0.1715 -0.0765 -0.0053 34179TIP3 H159111 7.246 6.838 10.087 -1.6105 -1.3879 -0.1423 34179TIP3 H259112 7.262 6.689 10.062 1.7328 -1.4465 1.7571 34180TIP3 OH259113 3.369 2.062 0.743 -0.1022 -0.4473 0.5797 34180TIP3 H159114 3.318 2.096 0.669 -0.6462 -1.4251 0.4998 34180TIP3 H259115 3.361 2.130 0.810 0.5228 0.5291 -0.2928 34181TIP3 OH259116 4.965 7.981 10.049 0.3108 -0.0231 -0.0609 34181TIP3 H159117 5.007 7.902 10.083 0.1777 0.2843 0.8360 34181TIP3 H259118 5.000 7.990 9.961 1.0170 -0.5810 0.1507 34182TIP3 OH259119 8.434 4.767 2.854 -0.1097 -0.2046 0.7485 34182TIP3 H159120 8.503 4.707 2.883 -0.3375 -0.6939 0.2857 34182TIP3 H259121 8.369 4.765 2.924 -1.0421 -1.9993 -0.1029 34183TIP3 OH259122 8.734 5.051 0.959 0.0852 0.1367 0.2163 34183TIP3 H159123 8.788 5.085 1.031 -1.2080 1.5268 0.5875 34183TIP3 H259124 8.797 5.022 0.894 1.2943 0.7636 1.0549 34184TIP3 OH259125 7.010 10.564 12.408 -0.3014 -0.3902 0.4137 34184TIP3 H159126 7.098 10.595 12.430 -0.6900 1.1445 -0.0453 34184TIP3 H259127 6.990 10.607 12.324 -1.4647 -0.7376 0.4960 34185TIP3 OH259128 4.328 1.627 3.074 0.0286 -0.2223 0.4188 34185TIP3 H159129 4.285 1.578 3.003 -2.0802 -0.3309 1.6905 34185TIP3 H259130 4.334 1.716 3.042 0.0722 -0.4771 -0.2996 34186TIP3 OH259131 1.076 4.101 8.217 -0.3315 -0.4668 -0.4006 34186TIP3 H159132 1.127 4.032 8.259 -2.2017 -1.2895 0.6126 34186TIP3 H259133 1.140 4.147 8.161 1.2327 -2.1704 -0.1095 34187TIP3 OH259134 1.394 2.089 1.439 -0.6162 -0.0369 -0.2619 34187TIP3 H159135 1.488 2.095 1.457 -0.3813 -1.3712 -0.9584 34187TIP3 H259136 1.353 2.091 1.525 -0.0804 2.0304 0.0162 34188TIP3 OH259137 5.487 11.337 3.818 -0.1488 0.0513 -0.0542 34188TIP3 H159138 5.393 11.351 3.811 -0.1279 0.6512 0.6856 34188TIP3 H259139 5.501 11.307 3.908 0.3013 -0.6688 -0.3544 34189TIP3 OH259140 1.873 9.593 10.560 -0.2151 -0.0649 -0.4074 34189TIP3 H159141 1.926 9.616 10.484 -2.5335 -0.4058 -2.2370 34189TIP3 H259142 1.843 9.504 10.543 -0.2308 -0.4159 1.2660 34190TIP3 OH259143 8.550 0.896 9.718 -0.3611 0.2971 -0.7163 34190TIP3 H159144 8.532 0.982 9.757 0.3241 0.6905 -1.2396 34190TIP3 H259145 8.612 0.856 9.779 -1.5145 -0.2921 0.1048 34191TIP3 OH259146 7.451 8.152 8.677 -0.3613 -0.4436 -0.3227 34191TIP3 H159147 7.467 8.237 8.635 0.7273 0.5453 1.9671 34191TIP3 H259148 7.482 8.088 8.613 0.4408 0.9455 -1.3856 34192TIP3 OH259149 4.069 4.629 1.134 0.1918 -0.1130 0.4533 34192TIP3 H159150 3.986 4.598 1.171 0.1494 -1.8314 -0.9240 34192TIP3 H259151 4.058 4.724 1.126 -1.4650 -0.2531 0.7063 34193TIP3 OH259152 3.356 10.071 3.737 -0.4154 0.1514 0.2174 34193TIP3 H159153 3.345 9.987 3.693 -0.8993 0.4244 -0.1911 34193TIP3 H259154 3.398 10.049 3.820 1.0256 -0.3071 -0.6094 34194TIP3 OH259155 7.466 0.511 3.676 0.5630 -0.4764 0.2013 34194TIP3 H159156 7.460 0.420 3.706 0.9903 -0.0945 1.5323 34194TIP3 H259157 7.505 0.504 3.588 2.1970 -1.5152 0.9379 34195TIP3 OH259158 5.303 3.409 1.382 -0.7221 -0.5697 -0.1503 34195TIP3 H159159 5.378 3.434 1.330 -0.6530 -0.0523 0.1875 34195TIP3 H259160 5.334 3.412 1.473 -1.4597 0.8818 0.0935 34196TIP3 OH259161 7.264 10.176 11.894 0.2587 0.3570 -0.0109 34196TIP3 H159162 7.200 10.105 11.907 0.0538 0.4470 -0.5245 34196TIP3 H259163 7.298 10.162 11.806 -0.6949 1.6213 -0.6200 34197TIP3 OH259164 10.949 8.266 3.818 0.0705 0.5460 0.7345 34197TIP3 H159165 10.974 8.177 3.843 -2.2993 0.2619 2.3409 34197TIP3 H259166 10.965 8.269 3.723 0.6315 -1.4028 0.7175 34198TIP3 OH259167 4.873 4.012 3.048 -0.3563 0.1366 -0.0943 34198TIP3 H159168 4.965 4.011 3.076 0.3441 -0.3603 -2.2529 34198TIP3 H259169 4.846 4.103 3.062 1.4258 1.0886 -2.1643 34199TIP3 OH259170 1.646 0.408 2.115 -0.1777 -0.2181 -0.1944 34199TIP3 H159171 1.574 0.471 2.118 0.0877 0.0643 0.5696 34199TIP3 H259172 1.707 0.444 2.050 0.6358 1.0736 1.2165 34200TIP3 OH259173 9.395 2.256 12.422 0.0341 -0.4690 -0.1283 34200TIP3 H159174 9.452 2.194 12.377 -2.1544 -1.5284 -1.6522 34200TIP3 H259175 9.311 2.250 12.375 -0.7845 2.4184 0.7433 34201TIP3 OH259176 1.053 3.920 4.587 0.1037 -0.3192 -0.0742 34201TIP3 H159177 1.146 3.942 4.600 0.2280 -0.6350 -0.4314 34201TIP3 H259178 1.046 3.829 4.616 -0.8913 0.7677 3.7311 34202TIP3 OH259179 8.919 5.965 11.392 -0.1495 -0.1781 0.5123 34202TIP3 H159180 8.942 5.904 11.462 0.1946 1.3303 1.7720 34202TIP3 H259181 9.003 6.000 11.362 -0.3839 0.2759 0.3707 34203TIP3 OH259182 8.646 3.762 12.775 -0.1259 0.7450 0.0082 34203TIP3 H159183 8.684 3.749 12.689 -0.6835 1.1110 -0.3011 34203TIP3 H259184 8.719 3.792 12.830 0.4832 -0.6127 -0.0346 34204TIP3 OH259185 10.616 9.042 3.372 0.2584 -0.5768 -0.2443 34204TIP3 H159186 10.705 9.018 3.345 0.9696 1.6633 -0.1009 34204TIP3 H259187 10.624 9.061 3.465 0.1194 1.4673 -0.5956 34205TIP3 OH259188 3.281 11.800 3.304 -0.2119 -0.5142 -0.0350 34205TIP3 H159189 3.326 11.880 3.331 -1.1242 0.8169 -2.2337 34205TIP3 H259190 3.326 11.773 3.224 -0.7285 -1.4893 -0.0072 34206TIP3 OH259191 0.628 10.890 10.745 -0.6594 -0.4331 0.3024 34206TIP3 H159192 0.646 10.981 10.721 -0.7041 0.4751 3.3257 34206TIP3 H259193 0.532 10.885 10.746 -0.6800 -1.0475 -1.4664 34207TIP3 OH259194 2.998 11.620 4.948 0.1999 -0.0325 0.4586 34207TIP3 H159195 2.924 11.603 5.005 0.8234 1.4230 1.7637 34207TIP3 H259196 2.980 11.706 4.909 1.6323 0.8105 1.5727 34208TIP3 OH259197 1.563 9.625 2.554 0.5436 0.2115 0.2887 34208TIP3 H159198 1.573 9.686 2.627 0.6372 2.2869 -1.3759 34208TIP3 H259199 1.468 9.620 2.540 0.5567 0.2274 0.1969 34209TIP3 OH259200 8.634 11.353 1.412 -0.5842 0.3137 0.1410 34209TIP3 H159201 8.626 11.443 1.441 -0.7112 0.0433 0.9548 34209TIP3 H259202 8.544 11.322 1.402 -0.5527 -0.0915 1.0395 34210TIP3 OH259203 10.979 3.654 10.110 -0.0295 -0.1401 -0.0126 34210TIP3 H159204 10.924 3.647 10.032 1.8515 1.5687 -1.6282 34210TIP3 H259205 10.985 3.749 10.126 -0.1692 -0.4390 2.0987 34211TIP3 OH259206 4.497 7.301 9.097 -0.0390 0.2965 0.5890 34211TIP3 H159207 4.458 7.385 9.119 0.7427 0.6545 0.6346 34211TIP3 H259208 4.554 7.281 9.172 1.3536 0.7180 -0.3216 34212TIP3 OH259209 1.217 3.266 0.585 -0.2681 0.2499 -0.1678 34212TIP3 H159210 1.156 3.249 0.657 0.8266 -1.3837 0.4212 34212TIP3 H259211 1.175 3.227 0.508 -0.9079 0.9838 -0.2020 34213TIP3 OH259212 10.082 10.177 11.648 0.0620 0.4966 0.5678 34213TIP3 H159213 10.145 10.198 11.580 -1.4896 1.5607 -0.6277 34213TIP3 H259214 10.063 10.261 11.690 -1.4967 0.4855 -0.0115 34214TIP3 OH259215 0.529 8.761 0.031 -0.1167 -0.1343 0.3451 34214TIP3 H159216 0.454 8.813 0.060 -1.2563 -1.8541 0.6086 34214TIP3 H259217 0.532 8.687 0.091 0.1079 -1.5243 -1.2927 34215TIP3 OH259218 7.900 6.165 7.764 0.5370 0.2634 0.0119 34215TIP3 H159219 7.926 6.081 7.726 0.8231 0.6681 -0.7214 34215TIP3 H259220 7.950 6.171 7.845 0.0578 -0.5395 0.3781 34216TIP3 OH259221 1.837 9.685 1.255 -0.2602 0.1299 0.4330 34216TIP3 H159222 1.749 9.691 1.218 0.1758 0.6214 -0.5655 34216TIP3 H259223 1.839 9.599 1.297 -0.4824 -0.9135 -1.5407 34217TIP3 OH259224 5.678 11.923 2.199 0.1489 -0.0844 -0.7262 34217TIP3 H159225 5.690 11.850 2.260 1.6867 -1.2519 -2.3510 34217TIP3 H259226 5.699 11.887 2.113 1.7107 2.4592 -1.5056 34218TIP3 OH259227 10.667 4.148 10.972 -0.7652 0.3387 -0.1367 34218TIP3 H159228 10.713 4.222 11.011 -1.3858 0.6246 0.0643 34218TIP3 H259229 10.673 4.078 11.037 1.8028 -0.5998 -1.2198 34219TIP3 OH259230 5.385 0.234 9.327 0.2719 0.2426 -0.5500 34219TIP3 H159231 5.449 0.224 9.256 1.9651 -1.1032 1.0761 34219TIP3 H259232 5.300 0.223 9.284 1.2658 -0.9750 -2.3072 34220TIP3 OH259233 10.669 10.030 10.979 -0.5003 -0.3931 0.2261 34220TIP3 H159234 10.731 9.969 11.019 -1.1415 -0.7349 0.7073 34220TIP3 H259235 10.637 10.083 11.051 -0.7495 -0.1992 -0.0261 34221TIP3 OH259236 6.017 2.682 4.185 -0.0752 -0.9655 -0.0386 34221TIP3 H159237 5.988 2.707 4.272 0.7545 -2.0051 0.5565 34221TIP3 H259238 5.987 2.754 4.128 -0.9903 -0.4845 1.0176 34222TIP3 OH259239 9.297 1.158 9.773 -0.7302 -0.2415 -0.5423 34222TIP3 H159240 9.361 1.222 9.805 1.0530 -1.4869 -1.4508 34222TIP3 H259241 9.237 1.146 9.846 -1.6971 3.1102 -0.6369 34223TIP3 OH259242 0.709 1.044 0.387 1.0928 -0.6420 -0.3438 34223TIP3 H159243 0.634 1.055 0.445 0.7625 0.4520 -0.9578 34223TIP3 H259244 0.699 1.113 0.321 2.6989 -0.3986 -0.3646 34224TIP3 OH259245 1.749 11.808 2.332 0.2632 -0.1004 0.5113 34224TIP3 H159246 1.669 11.842 2.371 1.1463 0.3738 2.0318 34224TIP3 H259247 1.756 11.719 2.366 0.3414 -0.1641 0.3297 34225TIP3 OH259248 2.509 7.638 10.196 0.2194 -0.3263 -0.5406 34225TIP3 H159249 2.443 7.703 10.219 2.7507 1.2649 3.0312 34225TIP3 H259250 2.550 7.673 10.116 0.7443 2.0116 0.6484 34226TIP3 OH259251 8.423 11.791 10.013 0.2434 -0.9217 0.4672 34226TIP3 H159252 8.413 11.782 9.918 -0.0388 1.4320 0.2340 34226TIP3 H259253 8.366 11.723 10.049 -1.1713 -0.6042 -1.0433 34227TIP3 OH259254 0.699 1.148 3.650 -0.6825 0.1073 -0.4237 34227TIP3 H159255 0.643 1.197 3.710 -2.0014 -1.4794 -0.2822 34227TIP3 H259256 0.764 1.106 3.706 -0.8075 0.0709 -0.3054 34228TIP3 OH259257 2.443 3.302 10.539 -0.5523 0.2269 0.1187 34228TIP3 H159258 2.445 3.221 10.489 -0.7526 -0.3373 0.9901 34228TIP3 H259259 2.475 3.369 10.479 -0.8837 -0.4060 -0.7743 34229TIP3 OH259260 8.666 3.071 9.155 0.0231 -0.1779 0.3758 34229TIP3 H159261 8.698 3.076 9.245 0.6535 -2.3018 0.3352 34229TIP3 H259262 8.587 3.017 9.161 0.1907 -0.5138 -0.3627 34230TIP3 OH259263 6.826 9.108 12.431 -0.1529 0.2286 0.2370 34230TIP3 H159264 6.736 9.103 12.465 0.7274 0.6176 2.8767 34230TIP3 H259265 6.860 9.190 12.468 2.0967 -1.1974 1.5800 34231TIP3 OH259266 11.700 5.642 9.244 0.4152 -0.8898 -0.1952 34231TIP3 H159267 11.626 5.583 9.256 -2.1135 1.6946 -1.9215 34231TIP3 H259268 11.693 5.705 9.315 1.6310 -1.1941 0.2193 34232TIP3 OH259269 7.325 6.929 1.208 -0.2953 -0.2486 0.2963 34232TIP3 H159270 7.253 6.973 1.254 0.4870 -0.7377 2.0986 34232TIP3 H259271 7.290 6.843 1.186 -0.7819 0.1019 -0.3351 34233TIP3 OH259272 9.418 4.884 11.113 -0.5431 -0.4632 0.1993 34233TIP3 H159273 9.507 4.854 11.130 -0.6916 -0.2394 1.4839 34233TIP3 H259274 9.372 4.871 11.196 -0.9611 2.0078 0.4391 34234TIP3 OH259275 11.263 9.372 11.715 0.6347 -0.1917 -0.4360 34234TIP3 H159276 11.338 9.427 11.741 0.8943 0.3858 -2.2800 34234TIP3 H259277 11.187 9.422 11.744 0.9116 0.2083 -0.3816 34235TIP3 OH259278 9.444 8.059 2.218 -0.6494 -0.0150 -0.4039 34235TIP3 H159279 9.513 8.121 2.194 -0.9987 0.8929 0.8468 34235TIP3 H259280 9.482 8.008 2.289 -0.9105 -0.1842 -0.3846 34236TIP3 OH259281 10.657 3.751 0.315 -0.5381 -0.3638 0.1653 34236TIP3 H159282 10.588 3.688 0.336 0.1617 -1.2680 -0.1414 34236TIP3 H259283 10.651 3.817 0.383 -0.7136 -1.2541 1.0449 34237TIP3 OH259284 2.424 10.433 11.362 -0.3634 -0.2927 0.1626 34237TIP3 H159285 2.442 10.486 11.439 -0.8402 0.3033 -0.1303 34237TIP3 H259286 2.505 10.384 11.347 -0.9323 -2.0038 2.2481 34238TIP3 OH259287 10.308 4.117 2.346 0.5497 -0.0073 0.1017 34238TIP3 H159288 10.252 4.041 2.365 0.8344 -0.6104 -1.3693 34238TIP3 H259289 10.298 4.131 2.252 2.6557 0.0441 -0.1517 34239TIP3 OH259290 10.499 0.539 8.164 0.2937 -0.0778 1.0190 34239TIP3 H159291 10.501 0.451 8.200 1.7951 0.0329 1.2956 34239TIP3 H259292 10.504 0.526 8.069 0.6563 -0.2992 1.0652 34240TIP3 OH259293 5.512 0.891 10.456 -0.2865 -0.1435 -0.0405 34240TIP3 H159294 5.430 0.844 10.474 -0.7894 -0.2620 -2.2628 34240TIP3 H259295 5.553 0.902 10.542 -1.3669 -2.3854 0.8658 34241TIP3 OH259296 2.331 8.231 3.578 0.1300 -0.5145 -0.5542 34241TIP3 H159297 2.259 8.179 3.543 -0.2978 0.3951 -1.0644 34241TIP3 H259298 2.297 8.270 3.658 0.5397 -1.2274 -0.0276 34242TIP3 OH259299 9.402 9.236 3.114 0.9178 0.4442 -0.1174 34242TIP3 H159300 9.405 9.264 3.023 1.7742 0.0103 -0.2395 34242TIP3 H259301 9.484 9.186 3.126 0.6529 0.2095 0.7857 34243TIP3 OH259302 3.006 1.139 2.353 -0.2260 0.0011 -0.3128 34243TIP3 H159303 2.988 1.072 2.287 -0.6218 -0.5621 0.3561 34243TIP3 H259304 3.004 1.092 2.437 -2.8144 1.2090 0.4046 34244TIP3 OH259305 7.778 4.794 12.376 0.5819 -0.0240 0.2452 34244TIP3 H159306 7.746 4.826 12.461 0.3153 -0.6967 0.4049 34244TIP3 H259307 7.715 4.827 12.313 -0.9577 -1.9972 0.6382 34245TIP3 OH259308 7.778 2.086 2.889 -0.8663 -0.2306 0.4423 34245TIP3 H159309 7.708 2.149 2.873 0.1214 1.0109 0.8098 34245TIP3 H259310 7.810 2.107 2.976 0.6207 -0.0864 -0.1073 34246TIP3 OH259311 9.302 4.081 10.240 0.3054 -0.0283 0.1642 34246TIP3 H159312 9.331 4.033 10.318 0.9303 -1.5277 -0.9176 34246TIP3 H259313 9.355 4.160 10.240 1.2300 -0.6187 0.6028 34247TIP3 OH259314 11.908 6.378 2.874 -0.1729 -0.6811 0.1551 34247TIP3 H159315 11.873 6.295 2.842 -0.5011 -0.1513 -0.9065 34247TIP3 H259316 11.943 6.358 2.960 -1.5604 -1.6107 0.5327 34248TIP3 OH259317 11.878 0.696 11.181 -0.0048 -0.6468 -0.3197 34248TIP3 H159318 11.796 0.702 11.133 0.0564 -1.5391 -0.5646 34248TIP3 H259319 11.902 0.603 11.175 0.1846 -0.7162 1.1201 34249TIP3 OH259320 6.011 6.674 12.484 -0.0469 0.1578 -0.2970 34249TIP3 H159321 6.083 6.720 12.442 0.2800 -1.7527 -1.9635 34249TIP3 H259322 5.939 6.679 12.421 0.3239 -2.4195 -1.0127 34250TIP3 OH259323 5.977 1.432 1.263 -0.1818 -0.5553 0.6633 34250TIP3 H159324 6.035 1.384 1.203 0.0397 0.0310 0.4077 34250TIP3 H259325 5.916 1.478 1.205 -0.4101 -0.5449 0.9119 34251TIP3 OH259326 4.827 1.588 11.815 0.1609 -0.3495 0.6089 34251TIP3 H159327 4.814 1.659 11.877 0.2851 -0.4584 0.7611 34251TIP3 H259328 4.775 1.516 11.849 -0.5106 -0.1224 0.0897 34252TIP3 OH259329 6.313 9.335 3.246 -0.2052 -0.0241 0.5503 34252TIP3 H159330 6.231 9.375 3.274 -0.9665 -2.3372 1.9277 34252TIP3 H259331 6.286 9.262 3.191 1.0291 0.1964 -0.3843 34253TIP3 OH259332 11.658 11.792 1.218 0.3357 -0.1470 0.1449 34253TIP3 H159333 11.662 11.853 1.291 1.0982 2.8775 -2.2384 34253TIP3 H259334 11.580 11.819 1.169 0.6843 -1.1176 -0.9704 34254TIP3 OH259335 1.946 11.386 12.725 -0.4509 -0.4217 -0.7440 34254TIP3 H159336 2.002 11.364 12.650 -1.1913 0.9302 -1.7250 34254TIP3 H259337 1.860 11.352 12.700 -0.3620 -1.4184 0.2365 34255TIP3 OH259338 11.166 7.984 12.208 -0.1151 -0.5046 -0.6496 34255TIP3 H159339 11.237 8.047 12.224 -0.5765 -0.0973 -0.2006 34255TIP3 H259340 11.160 7.934 12.289 -0.9741 0.0957 -0.3329 34256TIP3 OH259341 0.770 11.901 0.280 -0.2158 -0.1107 0.2052 34256TIP3 H159342 0.802 11.879 0.193 -1.7021 -2.2620 0.1265 34256TIP3 H259343 0.843 11.949 0.321 -0.4846 3.5043 -3.0532 34257TIP3 OH259344 4.263 7.524 12.049 -0.2141 0.0713 -0.5879 34257TIP3 H159345 4.303 7.599 12.092 0.4504 -0.0796 -0.9339 34257TIP3 H259346 4.336 7.478 12.006 -0.5991 -0.8026 -0.3381 34258TIP3 OH259347 2.066 10.371 1.838 0.1824 -0.1526 0.5642 34258TIP3 H159348 2.116 10.299 1.874 1.6949 0.9211 0.7215 34258TIP3 H259349 2.047 10.345 1.748 1.2649 -0.4819 0.4211 34259TIP3 OH259350 4.972 2.560 0.047 -0.7718 -0.0168 0.6303 34259TIP3 H159351 4.978 2.637 0.103 -1.3387 0.6065 -0.1530 34259TIP3 H259352 4.891 2.572 -0.003 1.6445 1.5146 -3.3498 34260TIP3 OH259353 6.355 3.125 11.707 -0.3550 0.4559 0.0534 34260TIP3 H159354 6.313 3.106 11.623 -0.5503 -1.5391 0.5514 34260TIP3 H259355 6.293 3.183 11.752 -1.5154 -0.5612 -0.1605 34261TIP3 OH259356 4.089 0.410 1.927 -0.5466 -0.8943 0.6018 34261TIP3 H159357 4.162 0.379 1.874 0.0449 -0.5019 1.1776 34261TIP3 H259358 4.011 0.373 1.884 -0.2556 0.8287 -1.6177 34262TIP3 OH259359 9.887 10.973 11.116 -0.0484 0.0924 0.3896 34262TIP3 H159360 9.842 11.012 11.041 0.1151 1.2978 0.8872 34262TIP3 H259361 9.825 10.908 11.150 -0.4593 0.1120 -0.2942 34263TIP3 OH259362 0.213 7.876 1.338 -0.4177 0.1670 -0.0308 34263TIP3 H159363 0.217 7.938 1.411 -0.8166 0.1155 0.0376 34263TIP3 H259364 0.121 7.851 1.334 -0.1207 -1.0605 0.4667 34264TIP3 OH259365 10.442 10.157 10.673 0.3134 0.0584 -0.4398 34264TIP3 H159366 10.525 10.117 10.698 0.3708 -1.6874 -3.0262 34264TIP3 H259367 10.414 10.205 10.751 2.8098 -0.8136 1.1181 34265TIP3 OH259368 9.271 11.212 12.818 -0.0671 0.0665 0.5015 34265TIP3 H159369 9.267 11.149 12.889 -0.5302 -1.4208 -0.7775 34265TIP3 H259370 9.182 11.213 12.782 0.0842 1.0154 0.1213 34266TIP3 OH259371 0.882 11.016 2.518 0.3474 -0.2857 -0.1393 34266TIP3 H159372 0.825 11.082 2.559 0.8944 0.6716 -0.8751 34266TIP3 H259373 0.843 11.000 2.433 1.3288 0.6297 -0.7868 34267TIP3 OH259374 6.865 0.603 2.286 -0.5488 -0.6121 -0.3087 34267TIP3 H159375 6.776 0.573 2.269 -0.2533 -0.9249 -1.3770 34267TIP3 H259376 6.917 0.565 2.215 0.4936 -0.7141 0.4846 34268TIP3 OH259377 6.622 6.057 1.880 0.1086 -0.6310 -0.0800 34268TIP3 H159378 6.558 5.986 1.869 1.0180 -1.1489 -3.1369 34268TIP3 H259379 6.667 6.038 1.962 -1.4965 -2.0401 0.5206 34269TIP3 OH259380 5.251 0.219 0.327 0.7505 0.1103 -0.4767 34269TIP3 H159381 5.313 0.183 0.390 0.2411 1.2935 0.7687 34269TIP3 H259382 5.268 0.313 0.328 -0.5734 0.3796 -0.6307 34270TIP3 OH259383 9.584 2.971 11.719 -0.1783 0.3793 0.3860 34270TIP3 H159384 9.624 2.963 11.806 0.8720 5.2076 0.6248 34270TIP3 H259385 9.540 3.055 11.721 0.5435 1.0938 -4.0087 34271TIP3 OH259386 6.931 5.469 12.896 -0.1916 -0.2403 -0.3785 34271TIP3 H159387 6.945 5.461 12.802 -0.9503 -0.0559 -0.5179 34271TIP3 H259388 6.905 5.561 12.908 -3.0168 -0.9239 -0.4293 34272TIP3 OH259389 1.226 7.733 11.077 -0.0599 0.0052 0.3509 34272TIP3 H159390 1.292 7.749 11.008 0.7437 0.3322 1.1783 34272TIP3 H259391 1.273 7.747 11.159 -0.9130 -0.7463 0.9905 34273TIP3 OH259392 5.516 8.985 9.134 0.5235 -0.3751 -0.2106 34273TIP3 H159393 5.523 9.076 9.104 -1.7707 -0.4069 -1.0714 34273TIP3 H259394 5.441 8.986 9.194 0.3599 -1.7177 -0.3671 34274TIP3 OH259395 1.518 11.733 10.631 -0.1104 -1.3407 0.0054 34274TIP3 H159396 1.606 11.770 10.637 -1.0097 1.3727 -1.6851 34274TIP3 H259397 1.474 11.761 10.711 -1.0179 2.3174 -1.5766 34275TIP3 OH259398 10.835 3.132 0.105 -0.3082 0.3425 -0.0363 34275TIP3 H159399 10.825 3.043 0.072 0.5575 0.3989 -0.4675 34275TIP3 H259400 10.929 3.148 0.104 -0.3725 0.8447 1.1676 34276TIP3 OH259401 3.026 1.151 9.803 0.1727 0.2955 -0.6013 34276TIP3 H159402 3.070 1.143 9.888 -1.2818 -1.5135 0.0376 34276TIP3 H259403 3.010 1.245 9.794 0.3120 0.5291 1.1657 34277TIP3 OH259404 0.690 11.190 2.598 0.6633 -0.5780 -0.3078 34277TIP3 H159405 0.603 11.157 2.623 0.8025 -0.3074 0.5778 34277TIP3 H259406 0.672 11.274 2.556 0.5536 0.0742 0.9842 34278TIP3 OH259407 7.188 8.662 2.228 0.1860 -0.3826 0.9467 34278TIP3 H159408 7.225 8.748 2.248 0.2421 -0.4339 1.0628 34278TIP3 H259409 7.185 8.659 2.132 0.7737 -0.5025 0.9290 34279TIP3 OH259410 1.584 9.123 8.139 -0.9941 0.2710 0.1150 34279TIP3 H159411 1.505 9.151 8.092 -1.3647 0.4669 0.8417 34279TIP3 H259412 1.655 9.173 8.098 -1.5480 1.8107 0.9468 34280TIP3 OH259413 11.722 5.157 8.972 0.0163 0.0866 -1.0269 34280TIP3 H159414 11.782 5.142 9.045 -2.1720 -0.7946 0.7313 34280TIP3 H259415 11.745 5.244 8.939 -0.1945 1.5074 2.1523 34281TIP3 OH259416 4.952 3.922 3.438 0.6866 0.2924 0.6209 34281TIP3 H159417 4.947 3.931 3.533 -0.9022 -2.2910 0.8413 34281TIP3 H259418 5.035 3.876 3.423 -0.3680 -1.8274 1.0332 34282TIP3 OH259419 9.299 1.236 9.222 -0.4821 -0.1374 -0.8478 34282TIP3 H159420 9.273 1.233 9.314 0.4835 -0.0274 -0.5530 34282TIP3 H259421 9.262 1.157 9.184 -0.7629 -0.2629 -0.3242 34283TIP3 OH259422 8.634 1.564 9.121 0.1314 0.1280 -0.4671 34283TIP3 H159423 8.647 1.510 9.044 2.1275 1.8916 -1.4832 34283TIP3 H259424 8.586 1.641 9.090 -0.5983 0.0726 0.4505 34284TIP3 OH259425 3.556 5.338 12.909 0.3265 0.1614 -0.2383 34284TIP3 H159426 3.642 5.365 12.941 0.5365 0.3840 -0.9719 34284TIP3 H259427 3.493 5.392 12.958 0.4858 -1.2660 1.6183 34285TIP3 OH259428 3.201 2.435 12.794 -0.0755 -0.2612 0.1049 34285TIP3 H159429 3.190 2.350 12.836 -1.5340 -0.3031 -0.3103 34285TIP3 H259430 3.273 2.423 12.732 -0.9525 -1.5105 -0.7122 34286TIP3 OH259431 10.415 3.420 11.704 -0.5080 0.3891 0.4130 34286TIP3 H159432 10.443 3.425 11.612 1.3432 0.7636 0.9478 34286TIP3 H259433 10.496 3.431 11.754 -1.2810 -1.0946 2.1036 34287TIP3 OH259434 3.143 9.004 1.120 0.0833 0.1857 0.2877 34287TIP3 H159435 3.073 9.030 1.059 1.4414 -0.9274 -1.8569 34287TIP3 H259436 3.131 8.910 1.131 1.6689 -0.1571 -0.7196 34288TIP3 OH259437 1.484 9.031 0.594 0.2179 -0.4474 -0.2127 34288TIP3 H159438 1.400 9.075 0.587 -0.3015 -1.4287 -0.3265 34288TIP3 H259439 1.462 8.939 0.611 1.2684 -0.6536 0.1155 34289TIP3 OH259440 7.630 4.576 10.506 0.0764 0.0984 0.3521 34289TIP3 H159441 7.691 4.525 10.453 -0.5917 0.7310 -1.0897 34289TIP3 H259442 7.571 4.511 10.544 0.2338 -0.3314 -0.1339 34290TIP3 OH259443 11.386 5.556 2.642 0.3145 0.7809 -0.3465 34290TIP3 H159444 11.318 5.489 2.657 0.5230 0.7228 0.3832 34290TIP3 H259445 11.359 5.629 2.697 0.9063 0.7079 0.0499 34291TIP3 OH259446 9.386 11.573 10.402 -0.3284 0.0656 0.1063 34291TIP3 H159447 9.327 11.531 10.464 -0.2612 1.9616 1.5400 34291TIP3 H259448 9.350 11.551 10.316 -0.3172 -2.7989 0.7174 34292TIP3 OH259449 9.953 11.886 9.746 0.1550 0.2829 -0.1372 34292TIP3 H159450 9.886 11.844 9.692 -0.8980 1.7001 -0.0040 34292TIP3 H259451 10.035 11.850 9.714 -0.5626 -0.3196 -1.3972 34293TIP3 OH259452 8.903 1.387 4.100 0.3496 0.0196 0.0605 34293TIP3 H159453 8.904 1.459 4.037 0.3499 -0.4754 -0.5142 34293TIP3 H259454 8.937 1.425 4.181 1.6438 0.3316 -0.6008 34294TIP3 OH259455 6.574 1.667 3.021 0.5643 0.0431 0.4416 34294TIP3 H159456 6.573 1.734 2.953 -0.5569 -0.4592 -0.0668 34294TIP3 H259457 6.594 1.586 2.974 1.0548 -0.1167 0.9160 34295TIP3 OH259458 8.318 2.212 1.646 -0.0498 0.0642 -0.3602 34295TIP3 H159459 8.230 2.248 1.654 -0.1117 0.0946 -1.1110 34295TIP3 H259460 8.310 2.121 1.675 -0.2678 0.1529 -0.1476 34296TIP3 OH259461 2.700 4.298 3.599 -0.3796 0.5160 -0.4696 34296TIP3 H159462 2.727 4.219 3.552 -0.7003 -0.7506 1.3427 34296TIP3 H259463 2.620 4.271 3.646 0.1361 1.5599 1.0710 34297TIP3 OH259464 2.083 1.760 0.374 0.4883 -0.2067 0.3482 34297TIP3 H159465 2.008 1.737 0.429 0.3136 -0.5782 -0.0412 34297TIP3 H259466 2.151 1.786 0.436 -0.7200 2.5464 0.6482 34298TIP3 OH259467 2.133 11.860 2.661 0.0454 0.1133 -0.0663 34298TIP3 H159468 2.218 11.892 2.631 1.2338 -2.6429 0.0725 34298TIP3 H259469 2.124 11.897 2.749 0.7518 1.0149 -0.3560 34299TIP3 OH259470 5.517 7.854 8.245 -0.2311 -0.6699 -0.0700 34299TIP3 H159471 5.600 7.897 8.224 0.2258 -1.6087 -0.2560 34299TIP3 H259472 5.461 7.873 8.170 -1.0418 1.9963 1.0999 34300TIP3 OH259473 10.573 1.736 0.291 -0.2563 0.0169 -0.5607 34300TIP3 H159474 10.572 1.795 0.216 1.4685 0.2220 -0.4541 34300TIP3 H259475 10.627 1.780 0.356 -0.7830 -0.6838 0.3744 34301TIP3 OH259476 0.775 9.502 3.090 0.6445 0.0319 0.0045 34301TIP3 H159477 0.811 9.518 3.178 -0.3020 -2.1040 0.8305 34301TIP3 H259478 0.822 9.425 3.058 1.7659 1.4063 -1.8965 34302TIP3 OH259479 5.482 4.943 4.358 -0.2607 0.0765 -0.0125 34302TIP3 H159480 5.533 4.899 4.291 -0.8418 -1.0429 0.2522 34302TIP3 H259481 5.475 5.034 4.328 1.8978 0.2883 -0.0194 34303TIP3 OH259482 0.791 5.487 9.413 0.2687 0.0521 0.0546 34303TIP3 H159483 0.875 5.470 9.456 -0.5809 -1.0761 1.3397 34303TIP3 H259484 0.765 5.573 9.444 0.7952 0.2745 -0.1121 34304TIP3 OH259485 7.502 8.672 10.255 -0.0711 0.2955 -0.3731 34304TIP3 H159486 7.586 8.628 10.239 0.3316 -0.2160 2.5513 34304TIP3 H259487 7.492 8.731 10.181 2.1181 -0.7221 -1.5979 34305TIP3 OH259488 6.977 1.088 3.352 0.4230 0.6713 0.5230 34305TIP3 H159489 7.062 1.111 3.388 0.7526 -1.1074 0.9946 34305TIP3 H259490 6.923 1.166 3.363 1.3742 1.1301 2.1773 34306TIP3 OH259491 7.432 9.253 12.504 0.1002 0.1846 0.1345 34306TIP3 H159492 7.360 9.262 12.567 -1.6041 1.3591 -1.8694 34306TIP3 H259493 7.417 9.168 12.463 0.6486 -0.1487 0.6072 34307TIP3 OH259494 0.873 3.820 9.963 0.2716 -0.1073 0.4552 34307TIP3 H159495 0.851 3.857 9.877 -1.8286 -0.3575 0.8402 34307TIP3 H259496 0.870 3.725 9.949 0.5789 -0.1497 0.6684 34308TIP3 OH259497 2.897 2.873 4.544 -0.2705 0.0840 0.2027 34308TIP3 H159498 2.833 2.935 4.508 0.3187 0.9271 0.5666 34308TIP3 H259499 2.918 2.815 4.471 0.5571 1.4778 -0.7225 34309TIP3 OH259500 2.450 9.334 2.573 -0.1522 -0.4732 0.1247 34309TIP3 H159501 2.502 9.260 2.541 -0.7057 -0.4873 -0.7635 34309TIP3 H259502 2.404 9.299 2.649 0.7107 -0.6115 0.6074 34310TIP3 OH259503 10.640 0.533 12.523 -0.0092 0.2322 0.3227 34310TIP3 H159504 10.694 0.456 12.541 0.9258 0.9438 0.6766 34310TIP3 H259505 10.575 0.503 12.460 0.4354 -0.8047 0.3383 34311TIP3 OH259506 2.900 9.108 8.875 -0.8916 -0.3012 0.1535 34311TIP3 H159507 2.984 9.069 8.899 -0.7232 0.0621 0.1636 34311TIP3 H259508 2.909 9.129 8.782 -0.6421 0.5438 0.3551 34312TIP3 OH259509 4.984 9.994 3.127 0.0970 0.3220 -0.2061 34312TIP3 H159510 5.074 9.964 3.112 0.3540 -0.7401 2.7798 34312TIP3 H259511 4.992 10.088 3.142 0.8730 0.0767 0.9917 34313TIP3 OH259512 3.725 10.000 9.256 0.0610 -0.3196 -0.5679 34313TIP3 H159513 3.818 9.984 9.273 0.0104 -2.2867 -1.8200 34313TIP3 H259514 3.714 9.983 9.163 -2.0597 -3.1640 0.0524 34314TIP3 OH259515 2.168 9.464 3.202 0.2775 0.4400 0.2828 34314TIP3 H159516 2.198 9.506 3.121 0.0356 0.5473 0.2481 34314TIP3 H259517 2.076 9.488 3.209 0.4805 1.0451 0.9802 34315TIP3 OH259518 7.721 8.219 12.900 -0.4318 -0.0056 0.4254 34315TIP3 H159519 7.750 8.199 12.811 -1.1471 -1.1183 0.4180 34315TIP3 H259520 7.788 8.181 12.957 0.8602 2.0595 0.3999 34316TIP3 OH259521 7.213 3.087 12.421 -0.4511 -0.3890 -0.0949 34316TIP3 H159522 7.199 3.149 12.493 -1.4910 1.4194 -1.7585 34316TIP3 H259523 7.179 3.004 12.455 0.1162 0.1072 1.8714 34317TIP3 OH259524 9.010 8.258 11.954 0.9128 0.4841 0.0246 34317TIP3 H159525 9.033 8.255 11.862 0.0762 -0.6284 -0.1705 34317TIP3 H259526 8.965 8.175 11.970 0.3165 1.0184 1.2318 34318TIP3 OH259527 7.019 10.444 8.809 -0.3005 0.9673 0.2914 34318TIP3 H159528 7.110 10.421 8.795 -0.4351 0.4077 0.3212 34318TIP3 H259529 7.019 10.496 8.890 -0.0632 0.6072 0.5242 34319TIP3 OH259530 1.690 9.984 2.689 0.3219 0.4062 -0.1604 34319TIP3 H159531 1.736 9.902 2.705 -0.7594 0.0950 1.6137 34319TIP3 H259532 1.598 9.960 2.687 -0.0505 1.6046 0.8309 34320TIP3 OH259533 11.339 9.554 1.644 -0.6727 -0.7291 0.1671 34320TIP3 H159534 11.401 9.598 1.586 -0.0043 -2.0055 -0.1100 34320TIP3 H259535 11.372 9.465 1.652 0.1355 -0.2685 3.7168 34321TIP3 OH259536 4.664 9.811 10.544 0.2161 0.0624 0.3458 34321TIP3 H159537 4.733 9.825 10.479 -0.4124 1.8862 0.0259 34321TIP3 H259538 4.701 9.845 10.625 -1.6202 5.1463 -0.5960 34322TIP3 OH259539 5.034 6.563 8.475 -0.6229 -0.1681 0.2111 34322TIP3 H159540 4.988 6.602 8.400 -0.0142 -0.1918 -0.1787 34322TIP3 H259541 5.127 6.566 8.451 -0.4150 -0.1443 0.9786 34323TIP3 OH259542 1.240 3.159 9.155 0.6656 0.2163 0.3291 34323TIP3 H159543 1.265 3.250 9.171 -0.2194 1.0198 -2.4151 34323TIP3 H259544 1.150 3.163 9.125 0.6952 -1.5383 -0.1071 34324TIP3 OH259545 0.581 8.855 11.464 -0.7736 -0.1402 0.6239 34324TIP3 H159546 0.510 8.793 11.481 -0.3066 -0.5354 1.1603 34324TIP3 H259547 0.574 8.920 11.534 -1.5277 0.6794 -0.1763 34325TIP3 OH259548 3.948 8.661 11.624 0.8407 0.5484 0.7266 34325TIP3 H159549 3.990 8.614 11.552 -0.4714 -0.4411 0.5538 34325TIP3 H259550 4.002 8.643 11.700 0.4899 -1.1294 0.6231 34326TIP3 OH259551 9.162 5.157 0.006 -0.2215 -0.3226 0.5924 34326TIP3 H159552 9.205 5.108 0.076 0.0845 -0.3836 0.3650 34326TIP3 H259553 9.144 5.243 0.045 -0.2621 -0.4322 0.8176 34327TIP3 OH259554 5.656 11.494 10.667 0.4074 0.2327 0.1715 34327TIP3 H159555 5.634 11.537 10.750 -0.3530 -0.9268 0.6012 34327TIP3 H259556 5.740 11.532 10.642 -0.9163 3.0561 -0.2899 34328TIP3 OH259557 1.531 8.156 12.478 -0.6416 -0.3221 0.0880 34328TIP3 H159558 1.493 8.074 12.510 -1.3065 -0.0679 -0.0439 34328TIP3 H259559 1.464 8.194 12.421 -0.2188 0.1677 -0.0961 34329TIP3 OH259560 7.399 0.950 8.836 0.0860 0.5878 0.1833 34329TIP3 H159561 7.432 0.922 8.921 -0.3428 -0.1313 0.1154 34329TIP3 H259562 7.464 0.917 8.773 0.0163 0.4745 0.1709 34330TIP3 OH259563 2.413 2.499 2.574 0.2021 0.4683 0.6327 34330TIP3 H159564 2.419 2.562 2.502 0.9185 -0.5562 -0.2459 34330TIP3 H259565 2.341 2.441 2.549 -0.9767 1.3588 1.8154 34331TIP3 OH259566 11.090 9.260 7.816 0.4547 0.4029 -1.3686 34331TIP3 H159567 11.059 9.316 7.888 -1.5333 -1.0267 -1.0274 34331TIP3 H259568 11.152 9.200 7.857 -0.7036 -0.4347 -0.7866 34332TIP3 OH259569 11.067 1.995 8.683 0.3260 -0.2633 -0.7181 34332TIP3 H159570 11.017 2.041 8.615 -0.9353 0.2172 0.4721 34332TIP3 H259571 11.132 2.059 8.712 -1.3249 0.8145 0.8255 34333TIP3 OH259572 9.795 11.310 3.553 -0.7701 -0.1977 -0.0854 34333TIP3 H159573 9.768 11.224 3.522 0.2856 -0.2579 -0.8859 34333TIP3 H259574 9.745 11.323 3.634 0.6243 -2.4871 1.2468 34334TIP3 OH259575 6.640 5.388 3.189 -0.1667 -0.5363 0.2784 34334TIP3 H159576 6.655 5.295 3.203 0.0007 -0.4052 1.0075 34334TIP3 H259577 6.701 5.412 3.119 -0.1406 -0.9481 0.1596 34335TIP3 OH259578 10.817 4.027 8.777 0.2721 -0.2524 -0.4210 34335TIP3 H159579 10.781 4.072 8.701 -0.7968 -1.9012 -0.9448 34335TIP3 H259580 10.768 3.945 8.782 0.3210 -0.2114 2.0371 34336TIP3 OH259581 9.760 11.084 0.856 -0.7695 -0.2322 0.2677 34336TIP3 H159582 9.718 11.169 0.870 -0.9715 -0.2358 -0.2929 34336TIP3 H259583 9.737 11.034 0.934 0.0553 0.4971 1.0017 34337TIP3 OH259584 0.834 11.601 2.634 0.2939 -0.3040 0.1898 34337TIP3 H159585 0.855 11.680 2.684 -0.7864 -0.1648 0.4316 34337TIP3 H259586 0.775 11.552 2.690 0.0408 -0.7291 -0.4430 34338TIP3 OH259587 4.458 10.684 1.608 0.2376 0.0050 0.1924 34338TIP3 H159588 4.399 10.755 1.635 0.2109 -0.1425 0.5224 34338TIP3 H259589 4.546 10.721 1.615 0.1177 1.3762 -3.5125 34339TIP3 OH259590 5.772 7.517 2.594 -0.1930 -0.1868 -0.7121 34339TIP3 H159591 5.827 7.580 2.548 -0.9715 0.7450 -0.3937 34339TIP3 H259592 5.738 7.460 2.525 -0.2373 0.3264 -1.1190 34340TIP3 OH259593 6.946 10.252 7.792 0.3326 -0.7989 0.5290 34340TIP3 H159594 6.858 10.259 7.754 1.2564 -0.9651 -1.7641 34340TIP3 H259595 6.930 10.239 7.885 -2.0850 -1.1860 0.1292 34341TIP3 OH259596 5.606 10.892 2.726 -0.1531 -0.0496 0.7086 34341TIP3 H159597 5.560 10.965 2.686 0.6491 0.0092 -0.1532 34341TIP3 H259598 5.539 10.843 2.773 -0.7869 0.9376 0.8435 34342TIP3 OH259599 10.404 5.747 4.852 0.0313 0.3416 0.2027 34342TIP3 H159600 10.356 5.668 4.827 -0.0876 -0.1814 1.9646 34342TIP3 H259601 10.337 5.816 4.853 0.0538 0.3920 -0.9339 34343TIP3 OH259602 3.216 5.038 12.783 0.6292 0.0936 -0.3729 34343TIP3 H159603 3.282 5.016 12.717 0.8043 0.3814 -0.2958 34343TIP3 H259604 3.261 5.098 12.843 0.1413 0.7306 -0.6265 34344TIP3 OH259605 0.902 1.329 12.558 -0.2367 -0.0467 0.6068 34344TIP3 H159606 0.944 1.310 12.475 -0.0677 -1.0513 0.9057 34344TIP3 H259607 0.860 1.246 12.583 -1.8915 0.7568 0.6094 34345TIP3 OH259608 6.910 5.134 12.135 0.2410 -0.3250 -0.8086 34345TIP3 H159609 6.966 5.166 12.206 -2.5437 -0.9853 1.9153 34345TIP3 H259610 6.904 5.208 12.074 0.4760 1.3767 1.1374 34346TIP3 OH259611 0.318 4.143 11.993 0.3788 -0.0125 -0.0477 34346TIP3 H159612 0.350 4.198 11.922 0.0009 0.3470 0.0560 34346TIP3 H259613 0.278 4.068 11.950 -0.0648 0.3207 -0.2258 34347TIP3 OH259614 4.036 11.441 8.925 0.1442 -0.1136 -0.4160 34347TIP3 H159615 4.080 11.423 9.008 1.8135 -1.5701 -1.5298 34347TIP3 H259616 3.943 11.433 8.945 0.4831 0.1346 1.4236 34348TIP3 OH259617 2.225 5.364 0.181 -0.4451 0.0213 0.0412 34348TIP3 H159618 2.273 5.366 0.264 -2.3660 1.4807 1.1829 34348TIP3 H259619 2.256 5.441 0.133 1.9555 -1.7357 -1.4804 34349TIP3 OH259620 8.374 10.417 3.847 0.0923 -0.3659 0.3216 34349TIP3 H159621 8.371 10.513 3.843 1.1676 -0.3040 0.8161 34349TIP3 H259622 8.466 10.396 3.862 -0.6031 -1.2811 4.4251 34350TIP3 OH259623 9.381 2.383 9.097 0.1059 0.0021 0.2140 34350TIP3 H159624 9.290 2.412 9.085 -0.7717 -1.9393 1.6501 34350TIP3 H259625 9.422 2.453 9.149 -0.5046 0.9596 -0.5546 34351TIP3 OH259626 2.034 1.580 4.389 -0.8787 -0.7234 0.0716 34351TIP3 H159627 2.005 1.668 4.411 0.3520 -0.6822 1.7234 34351TIP3 H259628 2.129 1.587 4.378 -0.8144 -1.7625 -0.2188 34352TIP3 OH259629 5.825 6.327 0.410 -0.1233 -0.3005 -0.2196 34352TIP3 H159630 5.812 6.419 0.432 2.2466 -0.2040 1.0425 34352TIP3 H259631 5.736 6.290 0.407 -1.0941 1.9206 -0.4678 34353TIP3 OH259632 8.586 5.957 0.435 -0.4556 0.2271 -0.2925 34353TIP3 H159633 8.546 5.916 0.512 -0.5455 -1.0324 -0.9807 34353TIP3 H259634 8.624 5.884 0.386 2.2176 1.2914 0.0219 34354TIP3 OH259635 6.360 8.943 3.969 -0.2970 -0.1873 0.1653 34354TIP3 H159636 6.321 9.029 3.985 -1.7431 -0.7340 -0.1725 34354TIP3 H259637 6.407 8.922 4.049 0.4443 1.0910 0.0935 34355TIP3 OH259638 5.591 8.160 10.828 0.4835 -0.0225 0.0271 34355TIP3 H159639 5.643 8.117 10.760 1.3534 1.0290 -0.0014 34355TIP3 H259640 5.517 8.198 10.781 -0.3124 -1.4425 0.0548 34356TIP3 OH259641 1.997 10.918 2.894 0.4997 -0.0428 -0.2276 34356TIP3 H159642 2.081 10.881 2.866 -0.4256 -1.8887 -0.7596 34356TIP3 H259643 1.982 10.878 2.980 0.1064 0.1499 -0.2063 34357TIP3 OH259644 8.773 6.710 11.964 -0.0202 -0.3655 0.9496 34357TIP3 H159645 8.692 6.659 11.959 -0.3393 0.2403 -0.6189 34357TIP3 H259646 8.831 6.658 12.020 -0.5522 -2.1457 -0.0695 34358TIP3 OH259647 4.948 7.194 3.336 0.2151 0.4452 0.3672 34358TIP3 H159648 5.029 7.244 3.327 -0.6101 2.1667 1.8513 34358TIP3 H259649 4.923 7.205 3.428 -1.8844 0.2596 -0.1309 34359TIP3 OH259650 11.405 8.733 8.995 0.5042 0.1605 -0.0636 34359TIP3 H159651 11.340 8.799 8.974 -0.9477 -1.2176 -0.0972 34359TIP3 H259652 11.486 8.782 9.009 0.5635 1.6424 -4.3153 34360TIP3 OH259653 3.995 2.817 0.567 0.2378 -0.4156 0.1793 34360TIP3 H159654 4.017 2.904 0.534 0.4771 -0.4255 0.3107 34360TIP3 H259655 4.047 2.757 0.514 -2.0180 -0.7220 -1.8821 34361TIP3 OH259656 6.772 2.763 2.523 -0.3163 -0.0023 -0.4153 34361TIP3 H159657 6.814 2.682 2.494 -1.1873 -0.7673 0.3888 34361TIP3 H259658 6.826 2.792 2.597 -0.3731 -0.2149 -0.2880 34362TIP3 OH259659 9.304 10.596 0.225 -0.0868 -0.1436 0.5304 34362TIP3 H159660 9.211 10.598 0.245 -0.2108 0.8008 -0.0545 34362TIP3 H259661 9.308 10.612 0.130 0.6489 -0.6108 0.4726 34363TIP3 OH259662 10.059 9.228 12.219 0.7901 -0.2197 -0.4619 34363TIP3 H159663 10.095 9.289 12.154 -0.8999 1.7228 0.3047 34363TIP3 H259664 10.002 9.170 12.169 -0.0310 0.8782 -0.8427 34364TIP3 OH259665 5.248 8.947 10.889 0.3350 0.3855 -0.6589 34364TIP3 H159666 5.257 8.852 10.883 -1.0577 0.1620 0.0817 34364TIP3 H259667 5.160 8.959 10.926 1.2236 1.9060 1.0918 34365TIP3 OH259668 10.480 8.006 10.597 0.0430 -0.1846 -0.0262 34365TIP3 H159669 10.523 8.092 10.590 -0.2017 0.0034 0.6939 34365TIP3 H259670 10.423 8.014 10.674 -3.0421 0.3182 -2.1990 34366TIP3 OH259671 3.190 9.356 3.669 0.0032 -0.5916 -0.5435 34366TIP3 H159672 3.237 9.370 3.587 1.1609 -2.2675 -0.1985 34366TIP3 H259673 3.145 9.272 3.657 -0.0362 -0.7180 0.4403 34367TIP3 OH259674 11.199 4.254 1.477 -0.1928 -0.2714 -0.8683 34367TIP3 H159675 11.106 4.232 1.471 -0.0325 -1.2810 0.0552 34367TIP3 H259676 11.208 4.300 1.561 0.0414 0.4432 -1.2705 34368TIP3 OH259677 7.850 3.417 10.163 0.2967 -0.1272 -0.4743 34368TIP3 H159678 7.766 3.439 10.202 0.6466 0.3561 0.0162 34368TIP3 H259679 7.845 3.452 10.074 0.3283 0.7161 -0.1462 34369TIP3 OH259680 10.171 11.338 1.935 0.3225 -0.6644 0.3231 34369TIP3 H159681 10.108 11.397 1.893 0.3428 -0.4798 0.5443 34369TIP3 H259682 10.154 11.349 2.029 1.1721 -0.0671 0.4137 34370TIP3 OH259683 9.749 5.550 9.143 -1.0840 0.1672 0.0188 34370TIP3 H159684 9.790 5.473 9.103 -0.5000 0.5774 -0.2020 34370TIP3 H259685 9.686 5.515 9.205 -0.0590 -0.5082 0.7214 34371TIP3 OH259686 5.837 6.789 10.373 0.6114 -0.0414 -0.3514 34371TIP3 H159687 5.852 6.835 10.456 -0.2425 -1.0437 0.3861 34371TIP3 H259688 5.766 6.838 10.331 0.0806 -0.3534 0.1745 34372TIP3 OH259689 1.236 9.550 8.406 0.5286 -0.1012 -0.6388 34372TIP3 H159690 1.175 9.550 8.332 0.7351 0.1307 -0.8089 34372TIP3 H259691 1.290 9.472 8.392 1.5429 0.7328 -1.5444 34373TIP3 OH259692 7.830 0.302 3.748 -0.1771 0.1995 -0.1388 34373TIP3 H159693 7.847 0.233 3.684 -0.9588 -0.2778 0.1579 34373TIP3 H259694 7.780 0.259 3.817 -2.5736 1.5215 -0.9597 34374TIP3 OH259695 5.279 8.946 12.862 0.0638 0.3544 0.3369 34374TIP3 H159696 5.198 8.984 12.896 -0.4001 -0.4291 0.1244 34374TIP3 H259697 5.250 8.873 12.807 0.9300 -0.2147 0.6200 34375TIP3 OH259698 2.155 8.939 4.308 0.5281 0.3590 0.0269 34375TIP3 H159699 2.178 9.018 4.258 2.1353 -0.0446 0.0787 34375TIP3 H259700 2.136 8.971 4.396 2.5267 0.5814 0.4164 34376TIP3 OH259701 11.098 10.667 9.824 -0.0894 -0.1227 -0.0956 34376TIP3 H159702 11.180 10.667 9.873 0.4415 1.3094 -0.9196 34376TIP3 H259703 11.111 10.733 9.756 -2.8966 2.2450 1.4446 34377TIP3 OH259704 8.987 11.513 8.515 0.5827 0.3131 0.0183 34377TIP3 H159705 9.066 11.521 8.569 -0.8908 3.5745 2.0063 34377TIP3 H259706 9.019 11.482 8.431 4.2390 2.5970 0.3099 34378TIP3 OH259707 8.641 11.841 1.602 0.5557 -0.6683 -0.1895 34378TIP3 H159708 8.624 11.911 1.664 -1.3281 -0.4567 -0.8829 34378TIP3 H259709 8.734 11.822 1.612 0.7723 0.8767 1.0852 34379TIP3 OH259710 10.511 6.123 2.430 -0.2255 0.0954 0.8391 34379TIP3 H159711 10.580 6.118 2.364 0.2870 -0.2770 1.3895 34379TIP3 H259712 10.430 6.107 2.382 0.2842 -1.9944 0.5772 34380TIP3 OH259713 0.810 2.903 10.265 0.1550 -0.1089 -0.4460 34380TIP3 H159714 0.825 2.906 10.170 0.2522 0.3852 -0.4157 34380TIP3 H259715 0.777 2.990 10.287 1.9306 0.4252 0.2705 34381TIP3 OH259716 3.358 0.514 11.896 0.0795 0.2308 -0.1502 34381TIP3 H159717 3.397 0.453 11.833 -0.1376 2.6207 -2.8109 34381TIP3 H259718 3.417 0.512 11.971 0.9399 -1.9853 -0.7894 34382TIP3 OH259719 1.434 0.243 0.166 -0.2517 0.5761 -0.5349 34382TIP3 H159720 1.440 0.214 0.075 -3.3090 0.6092 -0.8789 34382TIP3 H259721 1.502 0.309 0.175 0.8521 -0.2121 -2.4509 34383TIP3 OH259722 4.362 8.064 10.172 0.4441 0.2816 -0.7020 34383TIP3 H159723 4.347 7.986 10.224 1.3072 0.6448 0.1288 34383TIP3 H259724 4.293 8.064 10.106 0.5440 -1.2732 -0.8314 34384TIP3 OH259725 5.619 7.341 8.468 0.1340 -0.1004 0.2522 34384TIP3 H159726 5.533 7.333 8.428 0.5474 -1.8286 -0.3508 34384TIP3 H259727 5.680 7.347 8.394 0.6544 -0.3412 0.6532 34385TIP3 OH259728 2.605 8.778 10.464 -0.2325 0.5160 -0.1310 34385TIP3 H159729 2.605 8.784 10.560 -1.4360 -2.2784 0.1249 34385TIP3 H259730 2.681 8.725 10.443 0.0324 1.1266 -0.7335 34386TIP3 OH259731 3.211 6.052 0.989 -0.0897 -0.1160 0.1902 34386TIP3 H159732 3.188 5.959 0.999 1.8257 -0.4796 1.8320 34386TIP3 H259733 3.250 6.076 1.073 -0.0969 2.0662 -0.3869 34387TIP3 OH259734 2.833 7.328 9.247 -0.4484 0.4652 -0.3467 34387TIP3 H159735 2.743 7.313 9.277 -0.5858 1.3541 -0.2912 34387TIP3 H259736 2.833 7.418 9.215 0.3412 0.3613 -0.6602 34388TIP3 OH259737 6.593 0.894 1.307 -0.2230 -0.2007 -0.0811 34388TIP3 H159738 6.663 0.939 1.260 0.1873 -1.1092 -0.3540 34388TIP3 H259739 6.612 0.801 1.297 -0.4027 -0.4415 1.4485 34389TIP3 OH259740 0.534 7.216 3.527 -0.0424 -0.1505 0.0381 34389TIP3 H159741 0.616 7.237 3.571 -0.2932 1.6270 -0.2724 34389TIP3 H259742 0.475 7.288 3.550 -1.2649 -0.9588 -0.4279 34390TIP3 OH259743 8.520 0.297 9.785 0.2261 0.5099 0.2535 34390TIP3 H159744 8.599 0.326 9.829 -0.4771 1.7794 0.7247 34390TIP3 H259745 8.489 0.374 9.737 -0.7751 0.0658 0.1616 34391TIP3 OH259746 5.282 0.580 8.879 -0.1189 0.3318 0.0663 34391TIP3 H159747 5.243 0.495 8.857 -2.8459 1.3895 0.4809 34391TIP3 H259748 5.213 0.644 8.860 2.2868 2.6539 -1.4964 34392TIP3 OH259749 5.547 3.205 1.241 -0.1362 0.0301 0.3659 34392TIP3 H159750 5.523 3.268 1.174 -0.3213 2.5227 2.5783 34392TIP3 H259751 5.643 3.206 1.241 -0.1372 0.2178 0.2751 34393TIP3 OH259752 1.420 1.435 9.124 -0.0550 0.4885 -0.6132 34393TIP3 H159753 1.427 1.387 9.041 0.9136 -1.1488 0.3696 34393TIP3 H259754 1.489 1.501 9.120 0.4067 -0.0026 -0.8517 34394TIP3 OH259755 7.736 2.291 2.659 0.0287 0.2459 0.1933 34394TIP3 H159756 7.709 2.381 2.679 1.6978 0.5510 1.2592 34394TIP3 H259757 7.821 2.282 2.702 0.7021 -1.2839 -1.3788 34395TIP3 OH259758 4.815 2.355 1.320 0.4465 0.2645 -0.4996 34395TIP3 H159759 4.891 2.326 1.270 1.9795 3.1443 -0.0214 34395TIP3 H259760 4.816 2.451 1.313 -1.1160 0.6107 2.3928 34396TIP3 OH259761 2.143 2.502 3.681 -0.7597 -0.1969 0.1391 34396TIP3 H159762 2.103 2.415 3.688 -1.4476 0.1033 0.0212 34396TIP3 H259763 2.168 2.524 3.771 1.7150 -1.5527 -0.1308 34397TIP3 OH259764 1.898 5.365 8.440 0.4040 0.1703 -0.3051 34397TIP3 H159765 1.863 5.354 8.351 0.7316 1.2932 -0.5966 34397TIP3 H259766 1.927 5.456 8.443 1.9609 -0.3077 0.4065 34398TIP3 OH259767 3.401 11.520 2.689 0.8184 0.4909 0.6457 34398TIP3 H159768 3.426 11.451 2.751 1.3672 -0.4039 -0.5406 34398TIP3 H259769 3.305 11.519 2.690 0.7673 -1.5983 -0.7179 34399TIP3 OH259770 11.800 3.057 11.283 0.4417 0.5011 -0.2698 34399TIP3 H159771 11.824 3.102 11.202 -1.9575 0.5539 -1.0179 34399TIP3 H259772 11.833 2.968 11.271 2.1384 1.0837 -0.2671 34400TIP3 OH259773 7.219 3.698 10.705 0.3786 0.1007 0.4509 34400TIP3 H159774 7.192 3.648 10.782 -3.2163 1.1193 0.0011 34400TIP3 H259775 7.237 3.632 10.638 0.3950 -0.6805 1.2083 34401TIP3 OH259776 1.328 6.955 3.483 -0.7567 0.0148 0.5473 34401TIP3 H159777 1.368 6.880 3.528 -1.0991 0.3054 1.3602 34401TIP3 H259778 1.389 6.977 3.413 -1.4052 -2.0604 -0.7908 34402TIP3 OH259779 1.321 4.457 1.412 -0.0500 -0.9296 0.0309 34402TIP3 H159780 1.364 4.406 1.344 0.2852 -0.8249 0.1664 34402TIP3 H259781 1.227 4.442 1.397 0.0067 -0.6494 -0.6561 34403TIP3 OH259782 1.231 0.731 2.199 0.0681 0.2655 -0.9664 34403TIP3 H159783 1.316 0.773 2.185 -0.0549 0.3885 -1.3728 34403TIP3 H259784 1.170 0.805 2.208 -0.3200 0.2130 -2.7142 34404TIP3 OH259785 8.524 11.528 11.099 0.2339 -0.2357 -0.4946 34404TIP3 H159786 8.548 11.589 11.169 -0.4410 2.2585 -2.2799 34404TIP3 H259787 8.608 11.493 11.068 0.4790 -2.1737 2.1302 34405TIP3 OH259788 3.606 11.345 1.417 0.3602 -0.1359 0.0467 34405TIP3 H159789 3.524 11.296 1.418 -0.1755 0.7639 1.2942 34405TIP3 H259790 3.595 11.410 1.347 -0.7574 1.2121 1.4190 34406TIP3 OH259791 8.412 4.354 3.090 -0.0187 -0.0088 -0.7164 34406TIP3 H159792 8.366 4.433 3.060 0.6637 0.0637 -1.6406 34406TIP3 H259793 8.497 4.386 3.121 -1.2972 0.1395 3.0448 34407TIP3 OH259794 10.272 2.183 11.555 0.0309 0.0903 -0.9493 34407TIP3 H159795 10.340 2.201 11.491 0.4535 -1.0523 -0.8484 34407TIP3 H259796 10.282 2.252 11.621 0.8722 0.1351 -1.1126 34408TIP3 OH259797 10.594 1.342 8.112 0.0115 -0.3528 -0.2880 34408TIP3 H159798 10.521 1.281 8.125 0.2613 -0.6371 -0.2236 34408TIP3 H259799 10.564 1.424 8.153 0.2426 -0.8414 0.8955 34409TIP3 OH259800 6.778 4.117 12.319 -0.6935 -0.0255 -0.7027 34409TIP3 H159801 6.816 4.196 12.281 -0.5546 0.7293 0.9047 34409TIP3 H259802 6.698 4.148 12.363 0.0978 -0.4640 1.1614 34410TIP3 OH259803 0.793 9.927 11.698 0.0958 0.0591 0.1778 34410TIP3 H159804 0.886 9.924 11.721 0.3055 -2.2446 -0.6289 34410TIP3 H259805 0.793 9.934 11.602 -0.4201 -2.6693 -0.1075 34411TIP3 OH259806 4.867 5.808 3.060 -0.1335 -0.0121 -0.0033 34411TIP3 H159807 4.855 5.902 3.073 -1.7618 -0.1460 -0.2844 34411TIP3 H259808 4.960 5.798 3.040 0.6153 1.2347 2.4078 34412TIP3 OH259809 3.792 0.935 1.964 0.5655 0.0565 -0.3588 34412TIP3 H159810 3.753 0.982 2.038 0.6986 0.7617 -0.7292 34412TIP3 H259811 3.872 0.983 1.945 2.5001 -2.2467 1.3707 34413TIP3 OH259812 2.388 0.886 1.162 -0.6312 0.0686 -0.0149 34413TIP3 H159813 2.478 0.898 1.191 -0.7154 -1.0126 0.7416 34413TIP3 H259814 2.338 0.871 1.243 -1.0106 -2.1413 -0.5923 34414TIP3 OH259815 8.921 0.910 3.374 0.6618 0.0853 -0.1269 34414TIP3 H159816 8.951 0.820 3.364 1.4562 0.2885 0.2927 34414TIP3 H259817 8.981 0.948 3.438 -0.3897 0.5788 0.6079 34415TIP3 OH259818 9.856 7.737 8.001 -0.3924 0.4964 0.0739 34415TIP3 H159819 9.854 7.649 7.962 -2.1593 0.7803 -0.5720 34415TIP3 H259820 9.948 7.761 8.002 -0.0427 -0.6414 -1.4182 34416TIP3 OH259821 0.834 0.305 3.858 -0.3344 0.4006 -0.1455 34416TIP3 H159822 0.883 0.295 3.939 -2.2217 0.6484 1.0755 34416TIP3 H259823 0.843 0.220 3.814 2.3006 0.8682 -0.6830 34417TIP3 OH259824 10.484 4.955 8.818 0.5497 -0.2470 0.7700 34417TIP3 H159825 10.399 4.924 8.850 0.1311 -0.0891 -0.1547 34417TIP3 H259826 10.464 4.997 8.734 1.4520 0.3629 0.8449 34418TIP3 OH259827 4.264 4.992 3.366 0.4336 0.4275 0.2209 34418TIP3 H159828 4.253 4.914 3.311 0.9142 -0.4209 1.2773 34418TIP3 H259829 4.357 4.991 3.390 0.2827 0.9011 0.8437 34419TIP3 OH259830 2.769 9.966 9.907 0.2230 0.2179 -0.2874 34419TIP3 H159831 2.764 9.899 9.975 1.8273 1.0028 0.6307 34419TIP3 H259832 2.827 10.033 9.942 -0.1526 1.3956 -1.8034 34420TIP3 OH259833 1.861 0.892 3.434 -0.3076 0.0980 -0.1452 34420TIP3 H159834 1.777 0.919 3.472 0.3315 1.4080 0.3875 34420TIP3 H259835 1.915 0.868 3.509 0.3995 1.0568 -0.3240 34421TIP3 OH259836 8.354 7.295 0.296 0.7560 0.1256 0.3436 34421TIP3 H159837 8.379 7.388 0.297 -2.6058 1.1697 1.6719 34421TIP3 H259838 8.365 7.266 0.387 0.9189 -0.5238 0.1230 34422TIP3 OH259839 8.923 3.109 8.498 -0.1546 0.3941 -0.5749 34422TIP3 H159840 8.992 3.044 8.511 -1.8347 -1.4054 -0.2176 34422TIP3 H259841 8.894 3.095 8.408 -0.7131 0.4615 -0.4081 34423TIP3 OH259842 0.107 8.278 10.284 0.4967 0.1374 0.2499 34423TIP3 H159843 0.013 8.279 10.269 -0.1513 1.2351 3.5897 34423TIP3 H259844 0.135 8.191 10.256 -1.3755 -0.0524 -1.2507 34424TIP3 OH259845 4.259 4.307 2.993 0.7285 -0.5400 0.0895 34424TIP3 H159846 4.215 4.359 3.060 -1.5273 0.5210 -2.0889 34424TIP3 H259847 4.297 4.234 3.041 0.8930 1.1615 2.7686 34425TIP3 OH259848 8.933 5.612 9.591 -0.2517 0.9803 -0.3226 34425TIP3 H159849 8.878 5.534 9.604 -0.5121 1.2334 0.1302 34425TIP3 H259850 8.997 5.585 9.525 -0.3263 0.3745 -0.1605 34426TIP3 OH259851 5.103 11.726 9.881 0.1764 -0.1706 -0.8386 34426TIP3 H159852 5.065 11.786 9.817 -1.2138 -0.9426 -0.7805 34426TIP3 H259853 5.051 11.740 9.961 0.2389 -0.9980 -0.6424 34427TIP3 OH259854 6.773 9.507 0.099 0.2633 0.0955 -0.5620 34427TIP3 H159855 6.699 9.541 0.048 -0.4112 -0.4643 0.0308 34427TIP3 H259856 6.849 9.557 0.067 -0.6824 2.2674 0.3644 34428TIP3 OH259857 4.153 6.525 0.028 0.8049 -0.1742 0.2066 34428TIP3 H159858 4.112 6.512 -0.058 0.4105 -1.6006 0.5756 34428TIP3 H259859 4.080 6.551 0.085 0.9687 0.2509 0.2211 34429TIP3 OH259860 11.620 2.862 10.371 0.9132 0.6662 -0.4610 34429TIP3 H159861 11.524 2.862 10.366 0.9060 -1.1000 -0.9425 34429TIP3 H259862 11.639 2.882 10.463 0.0010 -1.1481 0.1675 34430TIP3 OH259863 6.075 4.382 10.543 -0.0573 0.2215 0.3800 34430TIP3 H159864 6.033 4.466 10.525 0.8845 0.5796 -0.2248 34430TIP3 H259865 6.168 4.402 10.546 0.1427 -0.7201 0.7607 34431TIP3 OH259866 5.888 6.213 10.877 0.2601 0.4076 -0.0960 34431TIP3 H159867 5.911 6.154 10.949 0.7276 0.1682 -0.4377 34431TIP3 H259868 5.967 6.218 10.824 -0.8657 -1.5925 -2.1272 34432TIP3 OH259869 7.058 4.284 2.148 0.4014 0.2725 -0.3728 34432TIP3 H159870 7.118 4.309 2.078 0.5008 -0.7234 -0.6587 34432TIP3 H259871 7.001 4.360 2.159 0.8361 0.7056 -1.0474 34433TIP3 OH259872 2.257 6.025 1.322 -0.0855 0.4250 0.2451 34433TIP3 H159873 2.267 6.072 1.239 -0.4084 0.3185 0.1419 34433TIP3 H259874 2.342 6.032 1.364 -0.5678 2.5312 0.9878 34434TIP3 OH259875 7.598 9.192 3.716 -0.2957 0.2232 -0.0596 34434TIP3 H159876 7.558 9.237 3.790 -0.6237 -1.0033 0.5258 34434TIP3 H259877 7.625 9.107 3.751 0.3214 -0.0377 -1.1334 34435TIP3 OH259878 9.933 0.082 0.034 0.1638 -0.5051 -0.0413 34435TIP3 H159879 9.899 0.113 0.117 0.7153 -0.1632 0.0621 34435TIP3 H259880 9.899 -0.007 0.025 -1.7294 0.2212 -0.5045 34436TIP3 OH259881 10.738 6.458 8.264 0.3183 0.1529 0.2887 34436TIP3 H159882 10.767 6.496 8.347 -0.4947 0.0125 0.6432 34436TIP3 H259883 10.794 6.500 8.198 1.2867 -0.0685 0.9372 34437TIP3 OH259884 0.992 2.252 0.318 -0.0771 0.0064 0.2661 34437TIP3 H159885 0.980 2.158 0.304 0.0227 -0.0281 0.4081 34437TIP3 H259886 1.064 2.277 0.260 -1.3159 0.3665 -1.1621 34438TIP3 OH259887 4.703 10.356 4.146 0.0949 0.4114 0.0473 34438TIP3 H159888 4.701 10.261 4.158 -0.1953 0.5264 0.9469 34438TIP3 H259889 4.787 10.383 4.185 0.5953 0.4357 -0.9942 34439TIP3 OH259890 11.822 11.867 11.146 1.4652 -0.1039 -0.3417 34439TIP3 H159891 11.847 11.929 11.077 0.7270 0.4426 -0.1301 34439TIP3 H259892 11.862 11.903 11.225 -0.5553 1.2105 0.1488 34440TIP3 OH259893 6.229 11.500 12.679 0.2948 -0.5135 0.3035 34440TIP3 H159894 6.305 11.468 12.631 -0.0758 -0.9813 0.0096 34440TIP3 H259895 6.253 11.495 12.771 0.2003 -1.8102 0.2787 34441TIP3 OH259896 2.805 4.565 11.116 0.3084 0.0112 -0.1577 34441TIP3 H159897 2.868 4.498 11.142 2.5749 1.7320 -0.8661 34441TIP3 H259898 2.796 4.553 11.022 -0.3427 -0.1420 -0.0766 34442TIP3 OH259899 7.989 6.586 9.724 0.5234 -0.7268 0.7820 34442TIP3 H159900 8.064 6.543 9.684 -1.4469 -1.5850 -2.3142 34442TIP3 H259901 7.967 6.657 9.664 -1.3312 -0.6916 1.4418 34443TIP3 OH259902 7.257 10.438 11.567 -0.0549 0.0610 -0.6776 34443TIP3 H159903 7.210 10.521 11.563 0.3963 0.2844 -3.8895 34443TIP3 H259904 7.349 10.463 11.579 0.1804 0.1288 -2.4152 34444TIP3 OH259905 7.384 6.232 9.075 -0.3074 0.2554 -0.1993 34444TIP3 H159906 7.294 6.219 9.104 -0.1201 0.0319 0.3043 34444TIP3 H259907 7.425 6.146 9.087 0.2335 0.6073 0.5356 34445TIP3 OH259908 7.558 9.305 0.343 0.1604 -0.1730 -0.4731 34445TIP3 H159909 7.486 9.369 0.341 0.4533 0.1396 -1.4933 34445TIP3 H259910 7.518 9.225 0.309 -0.0228 -0.3515 0.1443 34446TIP3 OH259911 10.831 6.998 3.449 0.5662 -0.2409 0.2653 34446TIP3 H159912 10.902 7.006 3.512 -0.6000 -0.6166 1.6888 34446TIP3 H259913 10.850 7.065 3.382 0.8252 1.5686 2.0495 34447TIP3 OH259914 2.769 6.690 3.028 0.4883 0.3379 0.0589 34447TIP3 H159915 2.726 6.771 2.998 2.0923 1.1907 -0.0242 34447TIP3 H259916 2.802 6.650 2.947 1.8730 0.9111 0.3123 34448TIP3 OH259917 4.092 5.641 3.853 -0.0970 -0.4883 0.1088 34448TIP3 H159918 4.120 5.569 3.795 -1.0248 0.4848 -1.6374 34448TIP3 H259919 4.095 5.719 3.797 0.5522 0.8027 1.8630 34449TIP3 OH259920 0.298 2.560 12.781 0.0843 -0.0201 -0.0030 34449TIP3 H159921 0.333 2.598 12.701 -1.0809 0.3579 -0.3591 34449TIP3 H259922 0.302 2.631 12.845 0.8042 -0.2545 0.2236 34450TIP3 OH259923 0.297 0.365 1.461 -0.5663 0.1934 -0.1972 34450TIP3 H159924 0.248 0.396 1.385 -1.7931 0.4561 0.6769 34450TIP3 H259925 0.387 0.355 1.429 -1.0859 0.1439 -1.7127 34451TIP3 OH259926 9.759 9.487 12.167 -0.3418 0.2846 -0.5745 34451TIP3 H159927 9.781 9.507 12.258 -1.2188 0.9224 -0.4873 34451TIP3 H259928 9.724 9.398 12.169 0.1125 0.1087 -0.3678 34452TIP3 OH259929 5.281 6.800 4.559 -0.2592 -0.1008 -0.2838 34452TIP3 H159930 5.200 6.757 4.532 -0.9363 1.0274 -0.1193 34452TIP3 H259931 5.338 6.729 4.588 -1.4999 -0.8400 0.4079 34453TIP3 OH259932 5.437 4.608 1.119 0.1938 -0.2879 0.1820 34453TIP3 H159933 5.486 4.667 1.061 -0.7537 -1.1698 -1.6197 34453TIP3 H259934 5.503 4.553 1.160 0.9441 0.7948 0.4684 34454TIP3 OH259935 8.890 7.177 11.834 0.0499 -0.1881 0.0559 34454TIP3 H159936 8.835 7.173 11.756 0.0993 -1.0864 0.0527 34454TIP3 H259937 8.858 7.253 11.882 1.0217 1.3047 -1.5576 34455TIP3 OH259938 7.119 7.079 3.132 -0.3774 0.3091 0.3207 34455TIP3 H159939 7.151 7.004 3.082 -0.3299 0.9270 -0.6178 34455TIP3 H259940 7.026 7.061 3.146 -0.4055 0.1514 -0.0540 34456TIP3 OH259941 7.191 11.303 10.778 0.2387 0.7959 0.2149 34456TIP3 H159942 7.171 11.377 10.720 0.0864 0.6435 0.0709 34456TIP3 H259943 7.285 11.311 10.795 0.6611 -0.1209 -1.4317 34457TIP3 OH259944 2.485 7.960 1.920 0.0426 -0.1756 0.1937 34457TIP3 H159945 2.499 7.868 1.896 -0.5443 -0.1822 -0.1591 34457TIP3 H259946 2.557 8.007 1.879 1.7196 -0.7436 2.3378 34458TIP3 OH259947 1.834 2.126 1.865 -0.1106 0.0397 -0.2828 34458TIP3 H159948 1.838 2.053 1.803 0.3033 0.3741 -0.6596 34458TIP3 H259949 1.756 2.109 1.918 0.8159 -1.4792 0.6521 34459TIP3 OH259950 3.573 4.640 8.759 -0.0658 -0.0701 -0.1326 34459TIP3 H159951 3.608 4.569 8.704 0.4514 -0.2149 0.3751 34459TIP3 H259952 3.566 4.714 8.699 1.8669 0.1853 -0.1087 34460TIP3 OH259953 3.774 0.177 11.269 -0.1166 0.0923 -0.5643 34460TIP3 H159954 3.805 0.113 11.333 -0.3736 -1.4473 -1.8972 34460TIP3 H259955 3.808 0.145 11.185 -0.7882 1.3753 -1.3592 34461TIP3 OH259956 5.973 3.222 0.082 0.2672 0.1802 -0.3078 34461TIP3 H159957 6.053 3.265 0.111 0.8924 -1.0760 -0.1263 34461TIP3 H259958 5.974 3.137 0.125 -0.8276 -0.1170 -0.8306 34462TIP3 OH259959 0.819 2.284 9.077 0.9296 0.1461 -0.4509 34462TIP3 H159960 0.757 2.213 9.057 -0.7027 1.1957 0.6338 34462TIP3 H259961 0.854 2.261 9.163 1.2103 0.1088 -0.5768 34463TIP3 OH259962 5.728 8.211 11.266 0.8553 -0.3162 -0.1373 34463TIP3 H159963 5.741 8.304 11.283 -0.6716 -0.3230 1.3843 34463TIP3 H259964 5.692 8.207 11.178 -1.9868 0.8681 0.8675 34464TIP3 OH259965 10.468 4.656 10.483 -0.0361 -0.5310 0.4980 34464TIP3 H159966 10.385 4.694 10.510 0.1850 -0.2776 0.8322 34464TIP3 H259967 10.491 4.595 10.554 0.3414 -0.1759 0.6872 34465TIP3 OH259968 10.826 9.585 2.645 -0.3081 -0.0335 -0.0369 34465TIP3 H159969 10.866 9.670 2.626 -2.7756 1.3486 0.4018 34465TIP3 H259970 10.738 9.608 2.677 -1.6069 -2.8312 -1.3466 34466TIP3 OH259971 3.880 8.956 1.038 -0.2290 -0.6658 -0.0803 34466TIP3 H159972 3.878 8.903 0.958 -0.0585 0.6584 -0.9730 34466TIP3 H259973 3.862 9.045 1.009 -1.7021 -0.3697 1.5478 34467TIP3 OH259974 10.208 8.175 12.838 -0.4578 -0.9536 -0.3679 34467TIP3 H159975 10.165 8.126 12.908 2.4292 -1.1512 1.4564 34467TIP3 H259976 10.200 8.120 12.761 -1.3651 -2.0675 0.4816 34468TIP3 OH259977 10.730 11.047 12.425 -0.0926 0.2929 -0.0145 34468TIP3 H159978 10.720 11.130 12.379 -1.2712 0.1410 -0.0496 34468TIP3 H259979 10.704 10.980 12.361 0.7635 -0.1106 0.0392 34469TIP3 OH259980 0.587 5.061 0.805 -0.0747 -0.6217 -0.0896 34469TIP3 H159981 0.501 5.039 0.767 -0.0220 -1.5732 0.3084 34469TIP3 H259982 0.648 5.051 0.732 -0.1813 -0.8853 -0.1469 34470TIP3 OH259983 10.214 10.329 1.603 -0.9210 -0.3430 0.7991 34470TIP3 H159984 10.253 10.321 1.516 0.0263 0.6020 1.1069 34470TIP3 H259985 10.131 10.374 1.588 0.1520 1.7109 0.5275 34471TIP3 OH259986 7.346 10.850 10.265 0.2044 0.4478 0.2571 34471TIP3 H159987 7.311 10.797 10.336 1.9996 0.0544 0.9087 34471TIP3 H259988 7.388 10.924 10.310 -2.4336 2.6464 -0.6267 34472TIP3 OH259989 0.527 6.464 11.294 -0.8605 -0.3256 -0.0909 34472TIP3 H159990 0.550 6.478 11.203 -0.0016 -0.3282 0.1137 34472TIP3 H259991 0.513 6.551 11.330 -3.8124 -0.3979 -0.8321 34473TIP3 OH259992 3.346 10.660 1.876 0.3603 -0.1652 0.0683 34473TIP3 H159993 3.375 10.716 1.803 0.0660 -0.1287 -0.0201 34473TIP3 H259994 3.263 10.698 1.904 0.3480 -0.3330 0.2584 34474TIP3 OH259995 4.692 10.979 11.325 -0.1953 0.1911 0.3263 34474TIP3 H159996 4.768 11.034 11.306 -0.9902 1.2653 0.1765 34474TIP3 H259997 4.622 11.041 11.349 -2.2249 -0.4068 -3.3689 34475TIP3 OH259998 8.177 4.859 8.730 -0.6617 -0.0496 0.5232 34475TIP3 H159999 8.227 4.899 8.659 -1.4801 -1.2273 -0.7746 34475TIP3 H260000 8.210 4.770 8.735 -0.7039 -0.0166 1.5640 34476TIP3 OH260001 7.228 7.862 1.699 -0.0167 -0.5083 0.0536 34476TIP3 H160002 7.291 7.833 1.634 0.4383 0.1235 0.1967 34476TIP3 H260003 7.153 7.803 1.689 -0.0528 -0.2797 -1.1936 34477TIP3 OH260004 3.864 3.959 3.582 0.8823 0.3407 -0.2533 34477TIP3 H160005 3.861 3.907 3.663 0.5743 1.1721 0.2784 34477TIP3 H260006 3.943 4.013 3.591 1.2964 -0.1482 -0.8826 34478TIP3 OH260007 5.312 4.734 4.849 -0.4828 -0.6659 -0.0348 34478TIP3 H160008 5.228 4.758 4.811 -0.8821 -2.0638 -0.1245 34478TIP3 H260009 5.377 4.784 4.800 -1.2172 -0.0890 -0.4313 34479TIP3 OH260010 2.438 8.517 1.963 0.0228 0.2504 0.3051 34479TIP3 H160011 2.375 8.500 2.033 -1.7520 -3.1366 -1.8446 34479TIP3 H260012 2.385 8.534 1.885 1.7913 -0.5079 -1.1564 34480TIP3 OH260013 9.398 11.245 9.115 -0.5745 0.3623 -0.1268 34480TIP3 H160014 9.331 11.205 9.172 -1.7142 0.4157 -1.3813 34480TIP3 H260015 9.414 11.179 9.048 -1.1721 1.2848 -1.2147 34481TIP3 OH260016 3.836 1.637 0.606 -0.2789 -0.0507 -0.1035 34481TIP3 H160017 3.901 1.643 0.536 -1.2803 1.0960 -0.9880 34481TIP3 H260018 3.886 1.654 0.686 1.1498 -2.7660 -0.3181 34482TIP3 OH260019 10.281 10.220 2.862 -0.1467 -0.2619 -0.5265 34482TIP3 H160020 10.199 10.198 2.907 -0.5266 0.1234 -1.0122 34482TIP3 H260021 10.291 10.314 2.875 0.5797 -0.4201 0.1058 34483TIP3 OH260022 11.424 0.164 9.267 0.0630 -0.2727 0.0143 34483TIP3 H160023 11.386 0.079 9.292 -2.4391 0.1087 -1.9847 34483TIP3 H260024 11.359 0.228 9.295 0.1423 0.6282 -1.7345 34484TIP3 OH260025 10.327 6.583 0.233 -0.2318 -0.3445 -0.4958 34484TIP3 H160026 10.233 6.599 0.246 -0.1918 -0.5289 0.0236 34484TIP3 H260027 10.353 6.531 0.308 0.1127 -1.0074 -1.0704 34485TIP3 OH260028 6.727 0.943 3.866 -0.4622 0.3981 0.1528 34485TIP3 H160029 6.766 1.030 3.866 1.3654 -0.3649 0.8927 34485TIP3 H260030 6.765 0.900 3.789 -3.2083 0.9511 -1.6571 34486TIP3 OH260031 11.243 4.490 11.339 0.2624 0.6172 -1.1994 34486TIP3 H160032 11.227 4.584 11.328 -0.3731 0.5494 -0.8552 34486TIP3 H260033 11.235 4.474 11.433 -0.1239 0.1325 -1.3089 34487TIP3 OH260034 9.912 1.014 3.985 -0.2146 0.3594 0.0617 34487TIP3 H160035 9.986 0.967 3.948 0.1350 0.1068 1.0562 34487TIP3 H260036 9.931 1.107 3.969 0.1237 0.2735 -0.0356 34488TIP3 OH260037 11.547 4.992 4.171 0.1754 0.0803 -0.1193 34488TIP3 H160038 11.541 4.901 4.142 0.1511 0.2126 -0.5330 34488TIP3 H260039 11.641 5.012 4.168 0.3413 -0.3906 1.4058 34489TIP3 OH260040 5.613 7.734 2.283 0.2055 0.0331 0.5832 34489TIP3 H160041 5.521 7.753 2.266 0.1357 0.1423 1.0700 34489TIP3 H260042 5.621 7.640 2.269 0.8132 0.4990 -3.0416 34490TIP3 OH260043 10.935 0.169 8.608 0.4044 -0.3642 -0.1697 34490TIP3 H160044 11.019 0.125 8.599 1.0013 0.7872 -0.4073 34490TIP3 H260045 10.942 0.246 8.552 -0.3520 0.4156 0.7675 34491TIP3 OH260046 3.104 5.424 3.790 -0.5062 -0.6746 -0.3967 34491TIP3 H160047 3.178 5.457 3.740 0.1095 -0.0595 0.8627 34491TIP3 H260048 3.036 5.491 3.779 0.3446 0.5283 1.2121 34492TIP3 OH260049 7.478 9.203 11.576 -0.7059 -0.3794 -0.2943 34492TIP3 H160050 7.561 9.198 11.622 0.2348 1.3833 -1.6863 34492TIP3 H260051 7.434 9.279 11.613 -1.9788 -1.5888 0.7867 34493TIP3 OH260052 5.453 7.911 9.841 0.0530 -0.0311 -0.2019 34493TIP3 H160053 5.482 7.869 9.761 -3.4179 -1.2616 -0.9710 34493TIP3 H260054 5.389 7.976 9.813 -1.1818 -0.4225 1.5029 34494TIP3 OH260055 11.013 6.019 2.644 0.5115 -0.0734 0.5311 34494TIP3 H160056 10.966 5.945 2.606 -0.9100 1.1251 -0.1721 34494TIP3 H260057 11.080 5.980 2.699 -2.3895 -1.9954 3.0469 34495TIP3 OH260058 11.065 4.902 9.073 -0.0927 0.1307 -0.3881 34495TIP3 H160059 11.054 4.965 9.001 -0.7293 0.1153 -0.3037 34495TIP3 H260060 10.978 4.893 9.111 0.3740 0.7552 0.9068 34496TIP3 OH260061 1.559 11.839 2.703 0.3784 0.1228 0.0069 34496TIP3 H160062 1.642 11.825 2.749 1.2959 -0.2661 -1.6976 34496TIP3 H260063 1.538 11.755 2.664 0.5192 0.8188 -1.6714 34497TIP3 OH260064 6.390 2.301 8.779 -0.1958 -0.2056 0.1100 34497TIP3 H160065 6.322 2.367 8.768 -0.6147 -0.7077 -0.2947 34497TIP3 H260066 6.463 2.334 8.726 0.1638 0.7043 1.1185 34498TIP3 OH260067 4.612 9.305 2.608 0.4078 -0.6007 -0.3518 34498TIP3 H160068 4.661 9.228 2.634 -0.0097 -0.6283 0.3720 34498TIP3 H260069 4.598 9.354 2.689 0.9415 0.4081 -0.8387 34499TIP3 OH260070 6.798 1.947 0.418 0.1706 -0.1373 -0.3883 34499TIP3 H160071 6.731 1.878 0.418 0.2366 -0.2637 -2.6090 34499TIP3 H260072 6.863 1.917 0.354 1.4499 0.8548 0.3988 34500TIP3 OH260073 5.437 6.652 1.792 -0.3627 0.9330 0.4961 34500TIP3 H160074 5.404 6.680 1.707 -0.8164 0.7978 0.6246 34500TIP3 H260075 5.376 6.583 1.819 0.8908 -0.4441 0.0251 34501TIP3 OH260076 9.450 1.708 10.263 0.2153 -0.0390 0.0416 34501TIP3 H160077 9.472 1.621 10.230 -0.5409 -1.1416 2.2575 34501TIP3 H260078 9.354 1.709 10.264 0.1901 1.2654 -0.9489 34502TIP3 OH260079 10.174 0.040 2.868 0.4846 -0.2627 0.5395 34502TIP3 H160080 10.197 0.035 2.961 -0.9462 -2.4024 0.8578 34502TIP3 H260081 10.249 -0.001 2.823 1.0169 0.4451 0.7625 34503TIP3 OH260082 9.538 8.475 9.881 -0.2214 0.3112 0.0639 34503TIP3 H160083 9.593 8.548 9.908 -0.2343 0.2036 0.3870 34503TIP3 H260084 9.449 8.509 9.885 -0.3186 -0.0378 1.2910 34504TIP3 OH260085 4.493 6.319 9.528 -0.4687 -0.4786 -0.6026 34504TIP3 H160086 4.435 6.368 9.470 -0.8452 -1.0827 -0.7519 34504TIP3 H260087 4.551 6.385 9.566 0.0402 -0.1261 -1.9532 34505TIP3 OH260088 1.205 9.162 9.493 -0.2452 0.2963 -0.4244 34505TIP3 H160089 1.183 9.118 9.575 1.3166 1.3561 0.6245 34505TIP3 H260090 1.261 9.100 9.446 1.8274 1.0211 0.9771 34506TIP3 OH260091 0.419 5.780 1.367 -0.1383 -0.2059 -0.0974 34506TIP3 H160092 0.440 5.830 1.288 -0.2252 -0.3454 -0.2085 34506TIP3 H260093 0.413 5.847 1.436 0.2090 -0.1140 -0.1523 34507TIP3 OH260094 8.383 4.095 12.066 -0.0640 -0.0860 -0.5809 34507TIP3 H160095 8.380 4.025 12.130 -1.7500 1.4249 1.1273 34507TIP3 H260096 8.324 4.067 11.996 -1.0204 -0.2335 0.2647 34508TIP3 OH260097 3.704 9.750 5.095 0.0632 0.5878 -0.3358 34508TIP3 H160098 3.632 9.789 5.046 -0.3980 0.6765 0.3914 34508TIP3 H260099 3.782 9.768 5.043 -0.2565 1.7395 -0.4314 34509TIP3 OH260100 2.367 0.090 1.444 0.4864 -0.7158 0.0973 34509TIP3 H160101 2.319 0.140 1.511 0.4818 -1.9531 1.0547 34509TIP3 H260102 2.299 0.054 1.388 0.4381 -0.4516 -0.0163 34510TIP3 OH260103 4.325 8.947 4.399 0.3934 -0.1926 -0.2466 34510TIP3 H160104 4.321 8.988 4.485 0.4364 -0.9801 0.1451 34510TIP3 H260105 4.369 8.864 4.415 2.9014 0.8065 -1.4938 34511TIP3 OH260106 11.735 11.509 2.693 0.3988 -0.0331 -0.3143 34511TIP3 H160107 11.693 11.584 2.652 0.5078 1.1294 1.5878 34511TIP3 H260108 11.800 11.547 2.753 0.5273 -1.6356 0.6250 34512TIP3 OH260109 8.389 2.692 12.447 -0.2684 -0.2363 -0.3353 34512TIP3 H160110 8.397 2.639 12.368 0.3867 -0.1374 -0.3443 34512TIP3 H260111 8.475 2.733 12.456 -1.2456 2.1938 -1.2839 34513TIP3 OH260112 10.845 3.127 3.879 -0.1938 -0.0465 -0.3540 34513TIP3 H160113 10.800 3.145 3.962 1.4020 -2.2419 1.1045 34513TIP3 H260114 10.777 3.090 3.823 -0.9382 -0.1624 0.5956 34514TIP3 OH260115 0.221 4.283 10.144 0.8214 -0.2382 -0.0500 34514TIP3 H160116 0.307 4.284 10.100 0.1470 0.6520 -1.4137 34514TIP3 H260117 0.191 4.193 10.133 0.9384 -0.1861 -0.9091 34515TIP3 OH260118 1.958 9.109 12.712 0.3984 0.2461 0.0484 34515TIP3 H160119 1.914 9.098 12.628 -2.7367 -0.4007 1.6109 34515TIP3 H260120 1.911 9.181 12.754 -0.2826 -1.4245 2.4047 34516TIP3 OH260121 3.243 3.306 0.882 0.5388 0.5353 -0.3948 34516TIP3 H160122 3.282 3.228 0.920 -1.9655 -0.6634 -0.1260 34516TIP3 H260123 3.317 3.366 0.871 2.2660 -1.2010 0.9707 34517TIP3 OH260124 10.749 5.896 0.899 0.1294 0.7528 0.1505 34517TIP3 H160125 10.690 5.841 0.950 2.5983 -1.9699 0.3387 34517TIP3 H260126 10.738 5.984 0.936 -3.3451 0.3451 0.4357 34518TIP3 OH260127 0.713 0.877 3.780 0.1605 -0.2600 -0.2791 34518TIP3 H160128 0.733 0.876 3.873 1.9629 1.5174 -0.5988 34518TIP3 H260129 0.618 0.891 3.776 0.0163 -0.6164 1.2621 34519TIP3 OH260130 7.288 1.510 0.062 -0.4934 0.4141 0.2008 34519TIP3 H160131 7.305 1.507 0.156 -1.1175 3.1176 0.4892 34519TIP3 H260132 7.212 1.567 0.053 -0.4281 0.2503 -1.9577 34520TIP3 OH260133 2.046 11.587 12.862 -0.6319 -0.1438 0.2553 34520TIP3 H160134 2.069 11.647 12.791 -0.9058 0.6843 0.8555 34520TIP3 H260135 2.011 11.510 12.818 -0.3359 0.1583 -0.5230 34521TIP3 OH260136 1.368 1.701 11.469 0.0300 -0.0327 -0.2164 34521TIP3 H160137 1.428 1.774 11.449 0.8784 -0.2931 1.2118 34521TIP3 H260138 1.395 1.631 11.410 3.0484 -1.0879 2.1730 34522TIP3 OH260139 8.332 5.945 4.265 -0.1924 0.6564 0.0473 34522TIP3 H160140 8.268 5.998 4.219 0.6560 -0.4043 -2.5269 34522TIP3 H260141 8.288 5.861 4.281 0.3052 0.1552 -1.1323 34523TIP3 OH260142 0.757 3.510 3.674 -0.0491 -0.2342 0.5660 34523TIP3 H160143 0.762 3.416 3.653 0.3535 -0.0312 -0.3074 34523TIP3 H260144 0.824 3.550 3.618 -2.0713 0.9142 -1.1878 34524TIP3 OH260145 8.504 2.449 12.663 -0.2176 -0.1356 -0.3007 34524TIP3 H160146 8.466 2.362 12.671 2.1218 -1.1336 1.4626 34524TIP3 H260147 8.528 2.457 12.571 -0.6177 -1.3107 -0.5219 34525TIP3 OH260148 4.704 0.726 10.546 0.1073 0.0076 0.0371 34525TIP3 H160149 4.683 0.764 10.460 -0.5905 -1.3083 -0.4055 34525TIP3 H260150 4.703 0.800 10.606 -1.1338 0.7108 -0.8067 34526TIP3 OH260151 9.055 3.836 10.678 -0.1536 0.3201 0.5770 34526TIP3 H160152 9.104 3.843 10.760 0.5573 -0.3272 0.2212 34526TIP3 H260153 9.060 3.744 10.655 0.9231 0.7075 -0.9351 34527TIP3 OH260154 10.885 8.644 0.181 0.4125 -0.2883 0.6509 34527TIP3 H160155 10.917 8.576 0.239 0.2794 -1.9072 -1.0846 34527TIP3 H260156 10.963 8.679 0.139 0.2832 -1.8665 -1.0414 34528TIP3 OH260157 9.129 10.502 0.665 -0.1071 -0.3002 0.1595 34528TIP3 H160158 9.059 10.451 0.625 -0.1029 -0.5638 0.4826 34528TIP3 H260159 9.140 10.578 0.607 1.3869 -1.7579 -1.5733 34529TIP3 OH260160 7.348 10.167 4.309 -0.0418 0.1748 -0.2392 34529TIP3 H160161 7.354 10.145 4.402 1.3019 -0.1024 -0.3614 34529TIP3 H260162 7.332 10.084 4.265 -0.6696 0.3042 -0.2573 34530TIP3 OH260163 0.976 3.846 2.783 0.2410 -0.1705 -0.1348 34530TIP3 H160164 0.903 3.825 2.842 1.2354 -0.2209 1.1229 34530TIP3 H260165 1.048 3.792 2.815 0.9029 0.0793 -1.1934 34531TIP3 OH260166 6.086 2.309 11.469 0.1499 -0.0009 0.5567 34531TIP3 H160167 6.085 2.226 11.422 -1.8045 0.0683 0.3973 34531TIP3 H260168 6.025 2.297 11.542 2.2749 0.2669 2.4966 34532TIP3 OH260169 10.288 8.089 2.541 0.4908 0.4405 0.0015 34532TIP3 H160170 10.360 8.065 2.483 0.5017 0.9275 -0.1867 34532TIP3 H260171 10.313 8.053 2.626 0.6381 0.0320 -0.2124 34533TIP3 OH260172 2.577 6.482 9.077 0.1500 -0.1558 0.4256 34533TIP3 H160173 2.595 6.415 9.011 1.2631 1.3201 -0.8363 34533TIP3 H260174 2.483 6.497 9.071 0.1978 -0.2028 -0.6992 34534TIP3 OH260175 5.578 10.390 3.671 0.1881 0.4773 -0.1865 34534TIP3 H160176 5.661 10.402 3.624 -0.5340 -1.4184 -2.1185 34534TIP3 H260177 5.547 10.479 3.688 1.1301 1.2580 -2.2136 34535TIP3 OH260178 11.585 7.731 10.093 -0.3102 0.2485 0.0913 34535TIP3 H160179 11.616 7.690 10.012 0.6412 0.5217 0.3038 34535TIP3 H260180 11.622 7.819 10.090 0.3314 0.0318 1.1506 34536TIP3 OH260181 5.656 8.154 10.273 0.2782 0.1028 -0.2533 34536TIP3 H160182 5.729 8.117 10.224 0.0517 1.2661 -1.5287 34536TIP3 H260183 5.578 8.123 10.227 -0.0834 -1.3942 1.2839 34537TIP3 OH260184 8.498 7.757 4.276 -0.0669 0.1393 0.0109 34537TIP3 H160185 8.493 7.705 4.356 -1.2186 -0.9547 -0.7260 34537TIP3 H260186 8.411 7.796 4.267 0.5449 1.5898 0.1335 34538TIP3 OH260187 9.659 1.524 3.131 0.4683 0.0057 -0.0795 34538TIP3 H160188 9.633 1.438 3.098 -0.6518 -0.2582 1.3505 34538TIP3 H260189 9.606 1.536 3.210 0.9268 1.8245 0.0036 34539TIP3 OH260190 9.364 10.493 3.813 -0.1036 0.4090 0.4721 34539TIP3 H160191 9.343 10.563 3.874 1.2334 1.9644 -0.7612 34539TIP3 H260192 9.392 10.420 3.868 -2.1206 0.5722 1.8196 34540TIP3 OH260193 2.865 8.453 0.448 0.0764 -0.2015 0.3929 34540TIP3 H160194 2.828 8.452 0.536 -0.6242 0.3905 0.1163 34540TIP3 H260195 2.808 8.396 0.397 -0.0814 0.2011 0.1121 34541TIP3 OH260196 3.643 6.456 4.312 0.1236 -0.2015 -0.1746 34541TIP3 H160197 3.731 6.423 4.328 0.1562 0.0171 0.1024 34541TIP3 H260198 3.641 6.542 4.355 0.2433 0.4444 -1.3994 34542TIP3 OH260199 2.836 8.118 9.969 0.2725 -0.6797 0.2127 34542TIP3 H160200 2.856 8.207 9.942 -1.5128 -0.7976 -1.7578 34542TIP3 H260201 2.741 8.119 9.985 0.5916 -1.6499 2.7183 34543TIP3 OH260202 1.474 3.547 2.795 0.1118 -0.2828 0.5338 34543TIP3 H160203 1.482 3.453 2.778 -1.4926 -0.5452 1.0576 34543TIP3 H260204 1.500 3.557 2.886 -0.6403 -0.3806 0.7657 34544TIP3 OH260205 3.214 7.773 3.984 0.0385 -0.0936 -0.2351 34544TIP3 H160206 3.250 7.725 4.059 -0.5627 -1.1634 -0.6085 34544TIP3 H260207 3.140 7.720 3.955 -1.4761 1.7233 0.1184 34545TIP3 OH260208 1.419 3.424 3.987 0.4783 -0.1648 0.3116 34545TIP3 H160209 1.451 3.435 3.897 -1.0214 -0.3421 -0.2799 34545TIP3 H260210 1.338 3.473 3.989 -1.0467 -2.5206 0.6653 34546TIP3 OH260211 9.372 0.109 9.891 0.5215 0.9826 -0.7463 34546TIP3 H160212 9.331 0.041 9.838 0.8946 1.5494 -1.7876 34546TIP3 H260213 9.316 0.115 9.969 -1.4995 1.8373 -2.1753 34547TIP3 OH260214 2.097 6.690 8.913 -0.5974 -0.8160 0.7936 34547TIP3 H160215 2.034 6.750 8.874 -1.4713 -1.6892 0.8055 34547TIP3 H260216 2.078 6.606 8.871 0.7725 -1.0333 0.5793 34548TIP3 OH260217 0.406 6.263 8.728 0.7840 -0.4066 -0.0425 34548TIP3 H160218 0.364 6.183 8.759 1.3869 -0.7808 -0.1738 34548TIP3 H260219 0.459 6.235 8.653 -0.0735 0.3584 -0.9681 34549TIP3 OH260220 8.773 11.230 1.657 0.4146 -0.0015 -0.0735 34549TIP3 H160221 8.756 11.284 1.580 1.7053 -0.3516 -0.6247 34549TIP3 H260222 8.719 11.269 1.726 0.1202 1.0155 -0.8594 34550TIP3 OH260223 2.676 6.282 8.032 -0.8220 0.4993 -0.1238 34550TIP3 H160224 2.688 6.371 8.065 0.4366 0.7808 -1.2844 34550TIP3 H260225 2.740 6.230 8.081 -1.4174 0.2464 0.4062 34551TIP3 OH260226 11.038 5.277 1.186 -0.6300 0.1894 -0.3342 34551TIP3 H160227 11.102 5.347 1.197 -0.5169 -0.3440 5.1010 34551TIP3 H260228 10.953 5.319 1.200 -0.8606 -0.2039 -0.5410 34552TIP3 OH260229 8.850 9.329 1.651 -0.1294 -0.3387 0.0771 34552TIP3 H160230 8.781 9.343 1.586 0.3863 0.6583 -0.2685 34552TIP3 H260231 8.819 9.253 1.701 -0.5220 -1.1834 -1.3539 34553TIP3 OH260232 6.611 9.867 3.727 0.0580 0.3130 0.2653 34553TIP3 H160233 6.570 9.924 3.662 1.5489 0.5580 -0.5087 34553TIP3 H260234 6.567 9.783 3.716 0.7427 0.1501 -1.6027 34554TIP3 OH260235 11.368 3.119 0.228 0.1785 0.6911 0.4843 34554TIP3 H160236 11.387 3.073 0.310 1.1311 -2.2678 -1.2304 34554TIP3 H260237 11.362 3.050 0.163 -4.0904 2.5459 -1.4640 34555TIP3 OH260238 0.340 10.953 0.291 0.4346 -0.4356 0.5353 34555TIP3 H160239 0.283 10.970 0.216 -0.2945 -0.0734 1.1610 34555TIP3 H260240 0.335 10.858 0.304 -0.5874 -0.3252 1.0158 34556TIP3 OH260241 -0.010 0.453 10.031 -0.1197 0.3281 -0.1657 34556TIP3 H160242 -0.064 0.516 9.983 0.1093 1.9708 1.6285 34556TIP3 H260243 0.075 0.496 10.041 0.2763 -0.5698 0.4829 34557TIP3 OH260244 0.983 7.098 2.338 0.2898 -0.0598 0.3003 34557TIP3 H160245 0.933 7.045 2.275 0.3513 0.2842 -0.0457 34557TIP3 H260246 1.037 7.155 2.283 -0.4347 0.9865 0.6470 34558TIP3 OH260247 3.193 11.455 10.596 -0.0685 -0.4736 0.4346 34558TIP3 H160248 3.265 11.435 10.536 -0.7309 0.8718 -0.8702 34558TIP3 H260249 3.209 11.545 10.624 -1.7778 0.2587 -0.7480 34559TIP3 OH260250 3.043 9.340 10.033 0.4884 0.5179 -0.6331 34559TIP3 H160251 3.043 9.312 9.941 0.4110 0.1086 -0.5098 34559TIP3 H260252 2.990 9.274 10.078 0.9764 0.4110 -0.2055 34560TIP3 OH260253 -0.001 9.107 1.747 -0.2226 -0.0716 0.3279 34560TIP3 H160254 0.040 9.163 1.681 0.4261 -0.5298 0.3382 34560TIP3 H260255 0.012 9.018 1.715 -3.0238 -0.1986 -0.7320 34561TIP3 OH260256 8.086 11.708 8.972 -0.0977 -0.3422 -0.2957 34561TIP3 H160257 8.129 11.734 8.891 -0.7129 0.4272 -0.3926 34561TIP3 H260258 8.149 11.730 9.041 -0.9443 2.4612 -0.2838 34562TIP3 OH260259 6.878 11.331 1.875 -0.7594 -0.6438 -0.3381 34562TIP3 H160260 6.891 11.273 1.800 -0.2953 0.2874 -0.9854 34562TIP3 H260261 6.903 11.417 1.844 0.2125 -0.3730 1.1223 34563TIP3 OH260262 1.499 1.005 1.298 0.5625 -0.2475 -0.0156 34563TIP3 H160263 1.502 0.912 1.320 0.5070 -0.2715 -0.1041 34563TIP3 H260264 1.533 1.050 1.375 -2.2564 -0.1492 1.3007 34564TIP3 OH260265 5.416 10.883 10.667 0.2456 -0.0492 -0.3472 34564TIP3 H160266 5.499 10.842 10.691 -0.2826 -1.8352 -1.4268 34564TIP3 H260267 5.427 10.975 10.691 1.9354 -0.5584 1.0135 34565TIP3 OH260268 2.178 2.552 3.972 -0.1567 -0.0258 -0.5174 34565TIP3 H160269 2.224 2.469 3.960 0.2492 0.2576 -0.9978 34565TIP3 H260270 2.230 2.598 4.038 -0.9431 -0.5476 0.4879 34566TIP3 OH260271 5.339 4.716 8.955 0.0113 -0.0899 0.6314 34566TIP3 H160272 5.336 4.810 8.943 -1.2896 0.1126 2.1376 34566TIP3 H260273 5.393 4.704 9.034 0.7799 -0.6689 0.0320 34567TIP3 OH260274 9.912 8.826 4.183 -0.1493 -0.6008 -0.1550 34567TIP3 H160275 9.966 8.818 4.262 1.1854 0.0916 -0.9664 34567TIP3 H260276 9.914 8.919 4.162 -1.3104 -0.6368 -0.4686 34568TIP3 OH260277 8.080 7.454 3.385 -0.6330 -0.6409 -0.2501 34568TIP3 H160278 8.087 7.380 3.325 -0.5288 -0.3043 -0.6588 34568TIP3 H260279 8.148 7.515 3.355 1.3630 -1.6426 1.8906 34569TIP3 OH260280 8.208 8.415 2.734 0.1649 0.0708 0.3174 34569TIP3 H160281 8.300 8.387 2.738 0.1471 -0.2487 -0.9096 34569TIP3 H260282 8.180 8.389 2.646 -0.5804 1.7651 0.0257 34570TIP3 OH260283 11.316 4.493 8.016 0.2936 -0.5600 0.3635 34570TIP3 H160284 11.284 4.434 7.947 0.6310 -0.7666 0.3818 34570TIP3 H260285 11.377 4.439 8.066 1.3397 0.0869 -0.1921 34571TIP3 OH260286 3.928 3.268 0.635 -0.0311 -0.6218 -0.0922 34571TIP3 H160287 3.887 3.324 0.569 1.5127 1.1361 0.3529 34571TIP3 H260288 3.898 3.305 0.718 2.1965 0.5918 0.2388 34572TIP3 OH260289 9.436 9.958 1.446 0.0387 0.2674 -0.1057 34572TIP3 H160290 9.472 9.889 1.502 0.3198 1.0437 0.6866 34572TIP3 H260291 9.429 10.034 1.503 0.1223 1.0176 -1.0719 34573TIP3 OH260292 6.451 1.623 8.880 0.2551 -0.3346 0.1383 34573TIP3 H160293 6.389 1.669 8.823 0.8960 -2.1776 -2.2118 34573TIP3 H260294 6.537 1.642 8.842 0.9266 -0.0044 1.7400 34574TIP3 OH260295 3.655 0.037 0.739 0.8773 0.1152 0.3945 34574TIP3 H160296 3.682 0.034 0.647 1.5438 1.6964 0.5211 34574TIP3 H260297 3.598 -0.040 0.748 -0.7669 0.9441 -1.8439 34575TIP3 OH260298 6.350 4.803 9.699 1.1788 -0.5495 0.5567 34575TIP3 H160299 6.344 4.713 9.732 -3.5171 -0.7106 -0.0704 34575TIP3 H260300 6.371 4.793 9.606 1.0900 -0.9622 0.5773 34576TIP3 OH260301 9.228 11.573 8.615 0.4707 -0.2137 0.4170 34576TIP3 H160302 9.307 11.532 8.650 -0.2340 -1.6303 0.4319 34576TIP3 H260303 9.256 11.659 8.586 2.8239 -1.8407 -2.6657 34577TIP3 OH260304 0.674 3.008 0.087 0.0352 -0.1712 0.2085 34577TIP3 H160305 0.624 2.938 0.046 -0.3802 0.8766 -1.1564 34577TIP3 H260306 0.628 3.025 0.169 1.1565 -2.6278 1.4431 34578TIP3 OH260307 10.904 5.556 3.353 0.5166 -0.4559 0.0595 34578TIP3 H160308 10.820 5.513 3.335 -1.1807 3.3073 -2.7245 34578TIP3 H260309 10.903 5.574 3.447 -1.8673 -0.5668 0.1189 34579TIP3 OH260310 3.955 4.513 0.132 0.3818 -0.3225 0.4233 34579TIP3 H160311 4.008 4.533 0.210 -0.2536 1.0023 0.5392 34579TIP3 H260312 3.923 4.598 0.103 -0.3280 -0.9373 -0.6251 34580TIP3 OH260313 3.524 2.492 3.785 0.0127 0.2217 0.2012 34580TIP3 H160314 3.610 2.530 3.800 0.6507 -0.7134 -0.9853 34580TIP3 H260315 3.464 2.548 3.835 1.3145 0.7608 1.2002 34581TIP3 OH260316 8.707 10.930 10.861 0.2486 -0.2916 -0.2156 34581TIP3 H160317 8.802 10.922 10.856 0.5485 2.5695 -1.0196 34581TIP3 H260318 8.675 10.900 10.776 0.4134 -1.3557 0.0953 34582TIP3 OH260319 0.795 2.421 2.774 0.1132 0.4334 0.4297 34582TIP3 H160320 0.875 2.386 2.812 -0.6867 0.5383 2.3131 34582TIP3 H260321 0.817 2.511 2.750 0.5398 0.4902 1.0184 34583TIP3 OH260322 11.676 4.143 1.126 -0.2665 0.4878 -0.0077 34583TIP3 H160323 11.704 4.229 1.092 1.2650 -0.3407 -0.9919 34583TIP3 H260324 11.590 4.129 1.086 -0.5267 1.5257 0.1364 34584TIP3 OH260325 0.723 0.528 12.147 -0.3619 0.2725 -0.5227 34584TIP3 H160326 0.661 0.559 12.213 -0.2436 -0.1379 -0.2079 34584TIP3 H260327 0.809 0.536 12.190 -0.3143 -0.3098 -0.5027 34585TIP3 OH260328 2.010 0.127 10.578 -0.4228 -0.2608 -0.6216 34585TIP3 H160329 2.086 0.111 10.523 -0.2604 0.1553 -0.5230 34585TIP3 H260330 1.941 0.155 10.518 -0.3376 -0.1107 -0.6496 34586TIP3 OH260331 6.303 8.239 4.632 0.0723 -0.3695 0.6868 34586TIP3 H160332 6.284 8.198 4.716 -0.9923 -0.1494 0.5750 34586TIP3 H260333 6.259 8.324 4.637 0.8782 0.0754 0.3027 34587TIP3 OH260334 2.840 7.594 9.163 -0.9413 0.8609 -0.2417 34587TIP3 H160335 2.921 7.626 9.124 0.6506 -3.4372 -0.9532 34587TIP3 H260336 2.778 7.590 9.090 -0.9031 1.4324 -0.3118 34588TIP3 OH260337 2.795 -0.013 9.791 -0.2113 -0.2051 0.1222 34588TIP3 H160338 2.703 -0.022 9.815 -0.1836 0.7092 0.6028 34588TIP3 H260339 2.832 0.046 9.856 0.8540 -0.9782 0.2546 34589TIP3 OH260340 8.172 2.260 11.851 -0.5741 -0.0252 -0.2732 34589TIP3 H160341 8.233 2.329 11.825 -2.0331 0.5102 -2.5171 34589TIP3 H260342 8.224 2.202 11.907 2.2289 0.0082 -2.5982 34590TIP3 OH260343 6.440 11.497 10.605 0.3394 0.1258 0.1113 34590TIP3 H160344 6.491 11.448 10.669 -0.8332 0.2986 1.2345 34590TIP3 H260345 6.350 11.466 10.617 0.1365 -0.1676 -1.7914 34591TIP3 OH260346 0.488 5.923 2.055 0.0463 0.1826 -0.8114 34591TIP3 H160347 0.464 5.929 1.963 -0.2975 1.2761 -0.6676 34591TIP3 H260348 0.536 5.841 2.062 -2.2279 -1.2878 -1.4340 34592TIP3 OH260349 9.280 8.550 1.318 0.0307 -0.3721 -0.0992 34592TIP3 H160350 9.271 8.455 1.325 -0.4963 -0.2534 0.9711 34592TIP3 H260351 9.228 8.585 1.390 2.1881 0.6548 1.0744 34593TIP3 OH260352 0.245 1.648 11.887 -0.0623 0.4708 -0.2295 34593TIP3 H160353 0.329 1.692 11.897 -0.4128 1.3812 -1.0746 34593TIP3 H260354 0.225 1.655 11.793 0.4578 -2.6363 -0.6917 34594TIP3 OH260355 10.913 7.225 9.385 0.1381 0.0155 -0.1465 34594TIP3 H160356 10.859 7.180 9.320 -1.9370 1.0946 0.7258 34594TIP3 H260357 10.956 7.295 9.336 -0.5756 0.1690 -0.5690 34595TIP3 OH260358 8.051 2.730 11.833 0.1727 -0.1151 0.1063 34595TIP3 H160359 8.058 2.635 11.846 2.0819 0.1063 1.1672 34595TIP3 H260360 8.010 2.762 11.913 1.1245 0.0981 0.5246 34596TIP3 OH260361 3.151 0.635 2.658 -0.3665 0.0509 -0.2010 34596TIP3 H160362 3.138 0.580 2.580 -2.5307 -0.7783 0.6618 34596TIP3 H260363 3.094 0.711 2.643 0.3906 0.6426 -0.1000 34597TIP3 OH260364 3.330 9.159 4.020 -0.4304 -0.3025 0.9235 34597TIP3 H160365 3.301 9.137 3.931 2.5139 -0.3660 -0.1383 34597TIP3 H260366 3.285 9.241 4.041 -0.2298 0.3971 -1.1628 34598TIP3 OH260367 11.242 10.532 10.510 -0.1973 0.1522 0.0330 34598TIP3 H160368 11.198 10.611 10.542 0.7955 1.3491 -1.4435 34598TIP3 H260369 11.176 10.463 10.518 -0.9323 0.9839 1.8284 34599TIP3 OH260370 10.560 10.763 8.207 0.0652 -0.4866 0.3225 34599TIP3 H160371 10.619 10.788 8.278 0.5575 -2.4011 0.6497 34599TIP3 H260372 10.472 10.779 8.242 0.3268 -0.3134 0.9126 34600TIP3 OH260373 5.990 0.855 11.952 0.0486 0.6154 0.6334 34600TIP3 H160374 5.922 0.890 12.010 1.2104 1.4638 1.5215 34600TIP3 H260375 5.962 0.766 11.933 -1.5177 1.0697 0.6441 34601TIP3 OH260376 2.322 6.319 11.576 -0.4583 0.1706 0.6955 34601TIP3 H160377 2.322 6.255 11.505 -4.0267 -2.1580 2.4589 34601TIP3 H260378 2.361 6.272 11.650 0.9994 1.7098 0.9651 34602TIP3 OH260379 9.465 0.695 9.378 0.6512 -0.5260 -0.0564 34602TIP3 H160380 9.549 0.707 9.423 -0.0789 -0.7232 1.4144 34602TIP3 H260381 9.462 0.601 9.357 0.9873 -0.4359 -0.5232 34603TIP3 OH260382 4.254 5.861 12.504 0.3139 0.1287 0.7109 34603TIP3 H160383 4.318 5.796 12.475 -0.1844 0.3503 -0.9968 34603TIP3 H260384 4.293 5.945 12.484 -0.7725 0.2589 -1.0665 34604TIP3 OH260385 10.528 9.758 2.362 0.3259 0.2909 -0.0866 34604TIP3 H160386 10.451 9.725 2.314 -0.5420 2.6409 -0.4245 34604TIP3 H260387 10.517 9.724 2.451 1.2597 -3.0381 -1.0864 34605TIP3 OH260388 3.387 7.161 2.529 0.4166 0.2445 -0.6115 34605TIP3 H160389 3.326 7.124 2.593 2.3415 -0.2583 1.0465 34605TIP3 H260390 3.450 7.090 2.513 1.0964 1.0373 -1.5541 34606TIP3 OH260391 3.885 2.190 1.597 -0.2175 0.4276 0.0697 34606TIP3 H160392 3.876 2.220 1.507 1.9853 0.4227 -0.1902 34606TIP3 H260393 3.820 2.241 1.646 -1.3581 0.5246 -1.4589 34607TIP3 OH260394 0.312 2.174 11.125 -0.6181 0.3135 -0.1688 34607TIP3 H160395 0.316 2.194 11.031 1.4571 1.5515 0.1194 34607TIP3 H260396 0.402 2.186 11.156 -1.0459 -1.0205 1.8174 34608TIP3 OH260397 4.891 6.466 0.116 0.2583 0.1739 -0.2711 34608TIP3 H160398 4.905 6.455 0.022 -0.7629 1.8574 -0.6614 34608TIP3 H260399 4.796 6.472 0.126 0.4073 1.4044 0.6788 34609TIP3 OH260400 10.790 0.922 11.295 -0.1495 0.4435 -0.3209 34609TIP3 H160401 10.775 0.985 11.365 0.1619 1.2126 -0.9369 34609TIP3 H260402 10.724 0.942 11.229 0.3067 0.4895 -0.7688 34610TIP3 OH260403 2.497 8.487 9.695 0.1551 -0.1510 -0.6315 34610TIP3 H160404 2.538 8.415 9.743 0.2274 0.0228 -0.4313 34610TIP3 H260405 2.552 8.563 9.714 -0.9577 0.3738 0.6812 34611TIP3 OH260406 8.675 4.280 12.415 0.2777 0.0702 -0.0468 34611TIP3 H160407 8.586 4.296 12.384 -1.2871 0.3407 3.9889 34611TIP3 H260408 8.681 4.185 12.423 -0.7030 0.1157 2.0059 34612TIP3 OH260409 0.967 2.266 0.987 -0.0325 -0.4743 0.2729 34612TIP3 H160410 1.012 2.321 0.923 1.0113 -2.5260 -0.8357 34612TIP3 H260411 0.876 2.265 0.958 0.1611 -0.2547 -0.3550 34613TIP3 OH260412 0.430 4.026 12.231 -0.0604 0.4256 -0.0017 34613TIP3 H160413 0.366 4.075 12.178 -0.5122 0.6404 0.7354 34613TIP3 H260414 0.457 3.954 12.174 0.0186 1.0682 -0.8074 34614TIP3 OH260415 11.099 5.001 10.972 -0.0071 -0.1263 -0.3692 34614TIP3 H160416 11.092 4.959 11.057 0.0414 -1.4376 -0.9963 34614TIP3 H260417 11.063 5.089 10.986 0.8004 0.0032 1.2046 34615TIP3 OH260418 6.675 11.769 9.053 -0.2582 0.1044 -0.4539 34615TIP3 H160419 6.723 11.687 9.067 0.2076 0.2999 -0.9222 34615TIP3 H260420 6.620 11.752 8.977 -1.4569 -0.3484 0.4743 34616TIP3 OH260421 0.349 6.064 10.751 0.4295 0.4936 0.1502 34616TIP3 H160422 0.393 5.983 10.726 -1.9190 -1.0523 0.6875 34616TIP3 H260423 0.385 6.085 10.837 -0.5586 -1.3169 1.0550 34617TIP3 OH260424 1.039 0.421 9.226 0.2033 0.1479 0.0960 34617TIP3 H160425 1.036 0.435 9.320 -1.0831 5.6036 -0.4354 34617TIP3 H260426 1.128 0.446 9.201 0.0614 0.2916 -0.2741 34618TIP3 OH260427 10.021 0.661 11.359 0.5033 -0.0425 -0.1338 34618TIP3 H160428 10.097 0.620 11.318 -0.2028 -1.5869 0.0526 34618TIP3 H260429 10.059 0.728 11.416 1.7375 -0.7875 -0.0345 34619TIP3 OH260430 11.129 8.072 7.751 0.4695 -0.2868 0.4232 34619TIP3 H160431 11.222 8.092 7.741 0.1450 1.1836 0.2378 34619TIP3 H260432 11.122 7.980 7.723 1.9197 -0.5443 0.8244 34620TIP3 OH260433 4.181 3.910 0.007 0.2970 0.5131 0.3662 34620TIP3 H160434 4.089 3.886 0.017 0.1512 1.1596 0.6487 34620TIP3 H260435 4.213 3.921 0.097 0.5998 0.4618 0.2646 34621TIP3 OH260436 2.662 0.443 2.858 0.0504 0.1563 -0.1351 34621TIP3 H160437 2.579 0.458 2.903 0.9929 0.7752 1.4894 34621TIP3 H260438 2.663 0.506 2.786 -1.1851 -0.3734 -0.6393 34622TIP3 OH260439 5.450 10.717 12.748 -0.3572 0.1466 -0.0669 34622TIP3 H160440 5.381 10.781 12.764 -0.7066 -0.2172 -0.0873 34622TIP3 H260441 5.472 10.682 12.834 -0.5640 -0.1050 -0.1137 34623TIP3 OH260442 7.737 4.454 0.822 -0.0526 -0.4007 -0.2325 34623TIP3 H160443 7.669 4.388 0.833 0.9193 -1.3184 0.4401 34623TIP3 H260444 7.690 4.538 0.825 -1.4756 -1.0452 -2.3128 34624TIP3 OH260445 4.401 1.419 0.459 -0.4410 -0.6106 -0.2406 34624TIP3 H160446 4.316 1.462 0.472 0.2776 0.3945 1.6105 34624TIP3 H260447 4.440 1.464 0.383 -0.9128 0.0314 -0.1110 34625TIP3 OH260448 7.113 10.093 1.416 0.4037 0.4799 0.3114 34625TIP3 H160449 7.183 10.077 1.480 1.1708 -0.8662 -0.8194 34625TIP3 H260450 7.154 10.146 1.349 0.4257 -0.5129 -0.4776 34626TIP3 OH260451 4.719 11.937 8.957 0.7192 -0.1887 0.2844 34626TIP3 H160452 4.652 11.940 8.888 -0.5698 -0.6433 1.4825 34626TIP3 H260453 4.749 11.846 8.957 0.3280 -0.3244 0.6596 34627TIP3 OH260454 10.563 11.819 0.799 0.1885 0.2061 -0.6424 34627TIP3 H160455 10.607 11.879 0.739 0.1577 0.9653 0.0823 34627TIP3 H260456 10.611 11.736 0.788 2.1023 1.0964 0.4043 34628TIP3 OH260457 8.099 5.689 3.516 -0.2836 -0.2726 0.4159 34628TIP3 H160458 8.112 5.767 3.571 -1.4383 0.1563 0.1214 34628TIP3 H260459 8.182 5.641 3.522 0.8413 1.4871 -0.1984 34629TIP3 OH260460 10.912 6.879 4.584 -0.1623 0.0500 -0.4335 34629TIP3 H160461 10.991 6.933 4.577 0.6539 -0.6543 2.2391 34629TIP3 H260462 10.892 6.877 4.677 -1.9310 -1.8103 -0.7766 34630TIP3 OH260463 4.425 10.399 10.289 0.0673 0.1271 0.8766 34630TIP3 H160464 4.338 10.364 10.271 -0.5788 1.5549 1.0514 34630TIP3 H260465 4.411 10.461 10.361 0.8772 1.7066 -0.2582 34631TIP3 OH260466 1.607 9.192 7.836 -0.6701 0.2856 -0.3451 34631TIP3 H160467 1.522 9.208 7.878 0.0119 0.5940 0.9752 34631TIP3 H260468 1.671 9.210 7.905 0.3951 -3.4947 -0.1350 34632TIP3 OH260469 9.317 11.387 10.216 0.5908 -0.2402 -0.3020 34632TIP3 H160470 9.285 11.349 10.135 0.0721 -0.9079 0.2049 34632TIP3 H260471 9.342 11.311 10.269 0.8769 0.1864 0.1807 34633TIP3 OH260472 9.172 4.167 0.291 0.4022 0.0611 -0.1428 34633TIP3 H160473 9.199 4.114 0.366 2.7838 -0.5493 -1.3411 34633TIP3 H260474 9.151 4.252 0.328 -2.4578 -1.2674 1.7010 34634TIP3 OH260475 3.594 9.664 9.205 -0.1146 -0.1207 0.4196 34634TIP3 H160476 3.516 9.610 9.193 0.1685 -0.5026 0.2804 34634TIP3 H260477 3.581 9.706 9.290 -1.6500 1.7791 -0.6747 34635TIP3 OH260478 5.988 5.365 1.185 -0.0526 -0.1403 -0.4432 34635TIP3 H160479 5.928 5.369 1.110 0.6384 -0.2245 -1.0127 34635TIP3 H260480 6.035 5.282 1.174 1.2903 0.6415 -0.9128 34636TIP3 OH260481 10.670 2.462 11.535 -0.1594 0.3029 -0.0391 34636TIP3 H160482 10.741 2.523 11.556 0.5815 -0.8552 0.9185 34636TIP3 H260483 10.638 2.432 11.620 1.3193 -2.6973 -0.4138 34637TIP3 OH260484 2.124 5.488 12.647 -0.4432 0.0046 0.5765 34637TIP3 H160485 2.151 5.576 12.673 -1.6088 0.4243 0.4466 34637TIP3 H260486 2.138 5.486 12.552 -0.8035 0.2015 0.5175 34638TIP3 OH260487 7.566 6.247 7.979 -0.1707 -0.6190 0.1529 34638TIP3 H160488 7.473 6.225 7.987 -0.1332 -1.7138 -1.8978 34638TIP3 H260489 7.611 6.163 7.985 0.6933 -0.1193 0.9020 34639TIP3 OH260490 0.272 0.213 10.178 0.6417 0.1941 0.3476 34639TIP3 H160491 0.250 0.143 10.239 0.4720 1.2231 1.4950 34639TIP3 H260492 0.211 0.201 10.105 -0.7440 0.3579 1.4572 34640TIP3 OH260493 1.186 4.027 9.890 -0.0209 0.5418 0.0251 34640TIP3 H160494 1.265 3.975 9.902 -0.8560 -0.8096 0.0020 34640TIP3 H260495 1.174 4.032 9.795 0.6287 1.7240 -0.0107 34641TIP3 OH260496 2.936 4.623 3.726 0.2660 -0.0978 -0.0099 34641TIP3 H160497 3.008 4.571 3.763 0.2962 -0.2982 -0.3543 34641TIP3 H260498 2.896 4.665 3.803 -0.7346 -1.8197 0.4795 34642TIP3 OH260499 8.950 0.399 4.688 0.1652 -0.2678 -0.4724 34642TIP3 H160500 8.984 0.387 4.599 -0.9001 0.9880 -1.0916 34642TIP3 H260501 8.858 0.421 4.675 -0.1330 -0.5513 0.9892 34643TIP3 OH260502 6.093 10.053 12.578 0.0035 -0.3908 -0.2147 34643TIP3 H160503 6.174 10.022 12.538 -0.5060 -2.3585 0.1597 34643TIP3 H260504 6.111 10.057 12.671 -0.3655 -0.9908 -0.1126 34644TIP3 OH260505 2.936 4.529 12.202 -0.3301 -0.4429 -0.1473 34644TIP3 H160506 3.011 4.474 12.179 1.5928 2.2992 -0.8912 34644TIP3 H260507 2.904 4.561 12.118 1.2645 2.7612 0.3096 34645TIP3 OH260508 10.006 9.001 8.871 -0.4378 0.3603 -0.1464 34645TIP3 H160509 9.937 9.009 8.804 -0.1417 0.1214 -0.4844 34645TIP3 H260510 10.008 8.908 8.892 -1.2018 0.5669 0.9252 34646TIP3 OH260511 6.187 4.401 3.706 -0.2476 -0.1205 -0.1435 34646TIP3 H160512 6.161 4.432 3.792 -1.0141 3.6188 -1.5333 34646TIP3 H260513 6.115 4.346 3.676 -0.2876 -0.8633 1.2773 34647TIP3 OH260514 11.555 6.234 10.090 -0.0819 0.5380 0.3482 34647TIP3 H160515 11.575 6.219 9.998 -3.3987 -2.1619 -0.1414 34647TIP3 H260516 11.565 6.148 10.131 -3.4592 0.5067 1.3576 34648TIP3 OH260517 3.907 9.968 12.106 -0.0256 0.0843 -0.0356 34648TIP3 H160518 3.952 10.015 12.035 -0.2208 0.3105 -0.0106 34648TIP3 H260519 3.948 9.882 12.107 2.0709 0.9876 1.4791 34649TIP3 OH260520 2.899 0.925 8.600 0.3386 0.0374 -0.4152 34649TIP3 H160521 2.825 0.940 8.541 -0.6239 -0.7655 0.5386 34649TIP3 H260522 2.878 0.975 8.679 1.2464 0.4897 -0.4414 34650TIP3 OH260523 7.420 3.606 11.021 0.0051 -0.0431 0.5714 34650TIP3 H160524 7.459 3.526 11.056 -0.7829 -1.0208 -0.6935 34650TIP3 H260525 7.330 3.581 10.998 0.4724 0.4702 -2.1634 34651TIP3 OH260526 8.966 1.525 11.301 -0.5524 0.1304 0.1780 34651TIP3 H160527 8.957 1.430 11.289 3.3620 -0.1469 -2.7582 34651TIP3 H260528 8.880 1.560 11.277 -1.0328 -2.5459 -2.7114 34652TIP3 OH260529 9.008 8.280 1.665 0.2073 0.2247 0.1691 34652TIP3 H160530 9.040 8.191 1.651 1.4478 0.8532 -1.2659 34652TIP3 H260531 8.950 8.296 1.591 -0.1993 0.5277 0.5512 34653TIP3 OH260532 3.077 1.332 12.322 -0.5936 -0.5504 -0.5527 34653TIP3 H160533 3.130 1.311 12.398 -2.6579 -1.8396 0.6053 34653TIP3 H260534 3.093 1.425 12.306 0.3165 -0.4056 1.0820 34654TIP3 OH260535 4.239 1.367 1.093 -0.0556 -0.6101 0.1879 34654TIP3 H160536 4.227 1.327 1.179 -0.3859 1.3837 1.1193 34654TIP3 H260537 4.235 1.461 1.109 0.9629 -0.1511 -1.8569 34655TIP3 OH260538 6.918 10.549 0.849 -0.0778 0.0692 -0.2931 34655TIP3 H160539 7.011 10.534 0.830 -0.2978 -0.5700 -0.9292 34655TIP3 H260540 6.895 10.625 0.796 -0.0826 -0.2172 -0.7154 34656TIP3 OH260541 5.477 0.465 1.009 -0.4253 -0.3249 -0.2057 34656TIP3 H160542 5.566 0.457 0.976 0.4311 2.9082 0.9207 34656TIP3 H260543 5.477 0.416 1.092 0.7665 0.7514 0.4602 34657TIP3 OH260544 3.120 8.011 12.748 0.3917 -0.0761 0.8696 34657TIP3 H160545 3.195 7.971 12.792 0.2909 -0.5774 0.5932 34657TIP3 H260546 3.154 8.037 12.662 0.6795 1.2128 1.3471 34658TIP3 OH260547 9.896 4.091 12.172 -0.0583 -0.3849 0.3647 34658TIP3 H160548 9.958 4.157 12.201 -0.4163 -1.0349 2.8491 34658TIP3 H260549 9.913 4.082 12.078 0.5578 2.5693 0.0970 34659TIP3 OH260550 10.788 0.931 1.780 -0.1845 -0.1079 -0.3084 34659TIP3 H160551 10.870 0.926 1.731 -1.4681 -1.1720 -2.5113 34659TIP3 H260552 10.808 0.890 1.865 1.4989 -0.4642 -0.8419 34660TIP3 OH260553 8.065 0.460 11.423 0.0240 0.1176 -0.1386 34660TIP3 H160554 7.990 0.419 11.468 -1.5252 2.0228 -0.8471 34660TIP3 H260555 8.032 0.478 11.335 2.6343 -2.5008 -1.8309 34661TIP3 OH260556 1.479 2.369 2.357 -0.4648 -0.3234 -0.1003 34661TIP3 H160557 1.448 2.458 2.342 0.0429 0.0373 0.8903 34661TIP3 H260558 1.560 2.380 2.408 -0.4995 -1.3506 0.2018 34662TIP3 OH260559 11.288 11.691 0.947 -0.2006 0.1210 0.2685 34662TIP3 H160560 11.357 11.675 0.882 1.0922 0.6574 1.4393 34662TIP3 H260561 11.331 11.747 1.013 -1.8886 0.7870 0.8448 34663TIP3 OH260562 10.176 8.148 4.053 0.3433 -0.2097 0.0829 34663TIP3 H160563 10.112 8.080 4.071 0.2115 0.0430 0.5960 34663TIP3 H260564 10.139 8.227 4.094 0.2003 0.3058 -1.0177 34664TIP3 OH260565 7.527 7.090 10.498 0.1233 -0.1282 -0.3377 34664TIP3 H160566 7.569 7.173 10.476 -2.7681 1.5273 -0.1715 34664TIP3 H260567 7.578 7.056 10.572 2.3310 0.6458 -1.4228 34665TIP3 OH260568 6.486 10.711 4.172 0.5586 -0.2716 -0.5592 34665TIP3 H160569 6.437 10.653 4.230 0.4519 -1.9192 -2.2040 34665TIP3 H260570 6.524 10.776 4.230 -1.5984 -0.3330 1.0679 34666TIP3 OH260571 8.039 9.787 0.687 -0.1745 0.3861 0.5530 34666TIP3 H160572 8.064 9.875 0.716 -0.3892 0.4175 0.6518 34666TIP3 H260573 7.991 9.750 0.762 1.4775 -0.5116 1.2274 34667TIP3 OH260574 0.837 10.323 9.013 0.7110 0.5684 0.4569 34667TIP3 H160575 0.887 10.254 8.968 0.7471 -0.8035 2.4694 34667TIP3 H260576 0.749 10.317 8.977 0.2197 -1.8458 1.8290 34668TIP3 OH260577 1.728 6.503 1.853 -0.3352 0.2433 -0.0846 34668TIP3 H160578 1.633 6.502 1.867 -0.2978 -2.8069 0.8208 34668TIP3 H260579 1.765 6.489 1.940 0.7394 -1.7836 -0.8065 34669TIP3 OH260580 8.881 4.067 9.110 -0.3871 -0.0164 0.1598 34669TIP3 H160581 8.821 4.059 9.036 -0.0840 -0.0159 -0.0894 34669TIP3 H260582 8.949 4.003 9.092 -0.7663 -0.6383 0.8845 34670TIP3 OH260583 11.064 9.990 11.231 0.1155 0.1762 -0.3721 34670TIP3 H160584 11.088 10.025 11.145 -1.2022 0.6948 -0.5560 34670TIP3 H260585 11.131 10.026 11.290 -0.1914 1.6068 -0.8398 34671TIP3 OH260586 10.881 2.162 10.195 -0.6590 -0.2067 0.0348 34671TIP3 H160587 10.861 2.186 10.285 0.4407 2.1426 -0.2785 34671TIP3 H260588 10.849 2.236 10.143 -0.0190 -0.8723 -1.3554 34672TIP3 OH260589 8.587 9.952 1.341 0.0421 -0.4050 0.4980 34672TIP3 H160590 8.589 10.037 1.298 -2.5158 -0.1853 0.6650 34672TIP3 H260591 8.656 9.901 1.297 -1.1999 0.3789 -2.6360 34673TIP3 OH260592 2.686 4.847 4.362 0.3824 0.0326 0.0178 34673TIP3 H160593 2.599 4.814 4.385 0.1327 0.6580 -0.0199 34673TIP3 H260594 2.695 4.929 4.410 1.4711 -0.6497 1.0276 34674TIP3 OH260595 11.313 1.877 11.395 0.4771 -0.6900 0.0260 34674TIP3 H160596 11.342 1.792 11.361 1.0066 -0.0600 -1.1893 34674TIP3 H260597 11.385 1.906 11.452 0.9161 -0.4739 -0.6207 34675TIP3 OH260598 7.847 1.694 0.553 -0.2386 -0.0784 0.2663 34675TIP3 H160599 7.858 1.704 0.459 -0.4980 0.0650 0.2499 34675TIP3 H260600 7.752 1.683 0.565 -0.5615 2.5480 0.7331 34676TIP3 OH260601 4.945 10.468 0.865 0.5421 -0.7339 0.0026 34676TIP3 H160602 5.035 10.500 0.873 0.1182 0.2171 1.4678 34676TIP3 H260603 4.954 10.376 0.840 1.9290 -0.6714 0.1938 34677TIP3 OH260604 2.387 6.375 1.692 -0.0705 -0.7497 0.1071 34677TIP3 H160605 2.396 6.302 1.753 1.1873 1.5254 2.8641 34677TIP3 H260606 2.476 6.397 1.666 -0.5726 -1.9451 -3.1462 34678TIP3 OH260607 2.393 10.673 2.029 0.2289 -0.3757 -0.1386 34678TIP3 H160608 2.350 10.701 1.948 -0.8419 -0.5127 0.3725 34678TIP3 H260609 2.322 10.651 2.088 1.0081 -0.9919 0.6021 34679TIP3 OH260610 5.072 10.314 3.948 -0.5855 -0.9797 0.5436 34679TIP3 H160611 5.021 10.381 3.902 -0.3888 -0.7961 0.5910 34679TIP3 H260612 5.050 10.233 3.903 -0.0274 -0.7325 -0.1917 34680TIP3 OH260613 0.212 1.037 9.348 -0.5582 0.3214 -0.2726 34680TIP3 H160614 0.269 1.014 9.421 -0.5158 -2.8259 -1.1395 34680TIP3 H260615 0.123 1.029 9.385 -0.5206 -0.5051 -0.3372 34681TIP3 OH260616 1.364 7.855 1.283 0.5484 0.9095 -0.1348 34681TIP3 H160617 1.302 7.810 1.226 0.9237 0.8469 -0.4979 34681TIP3 H260618 1.408 7.918 1.225 -0.3761 2.1723 0.4736 34682TIP3 OH260619 5.650 6.076 3.323 0.0066 0.2232 -0.1604 34682TIP3 H160620 5.714 6.146 3.311 -1.1534 0.9328 -2.8858 34682TIP3 H260621 5.577 6.118 3.368 0.7900 -0.2172 1.5873 34683TIP3 OH260622 4.010 5.367 10.184 0.3990 0.0377 0.1271 34683TIP3 H160623 4.085 5.352 10.127 0.9844 -1.4258 1.2232 34683TIP3 H260624 4.048 5.377 10.271 -0.5825 0.8465 0.4814 34684TIP3 OH260625 7.666 2.183 0.573 -0.0558 -0.6491 -0.1666 34684TIP3 H160626 7.612 2.245 0.524 -0.3312 -1.0548 -0.3792 34684TIP3 H260627 7.646 2.201 0.665 0.6261 0.2629 -0.1745 34685TIP3 OH260628 8.683 8.990 12.842 -0.5421 0.2407 0.4087 34685TIP3 H160629 8.589 8.972 12.852 -0.6834 0.6591 -0.1400 34685TIP3 H260630 8.697 9.069 12.894 -0.3604 -0.1814 1.0129 34686TIP3 OH260631 2.381 10.667 2.622 0.1567 -0.2954 0.1672 34686TIP3 H160632 2.303 10.612 2.626 0.2045 -0.3365 0.6833 34686TIP3 H260633 2.386 10.696 2.531 0.0756 -1.0692 -0.0964 34687TIP3 OH260634 1.698 8.888 8.882 0.3354 0.0914 -0.1002 34687TIP3 H160635 1.646 8.927 8.812 0.0987 -0.5201 -0.2695 34687TIP3 H260636 1.702 8.794 8.861 2.8227 0.3095 -0.9677 34688TIP3 OH260637 2.703 3.590 9.912 -0.2552 0.1801 0.3892 34688TIP3 H160638 2.632 3.555 9.857 -0.1400 1.0187 -0.3240 34688TIP3 H260639 2.663 3.664 9.957 -0.8803 -1.5512 2.9080 34689TIP3 OH260640 0.752 1.419 9.813 -0.0090 0.1383 0.3980 34689TIP3 H160641 0.723 1.345 9.760 -1.6679 -0.3001 1.7924 34689TIP3 H260642 0.670 1.460 9.842 0.8725 1.8820 0.5163 34690TIP3 OH260643 1.982 2.782 2.219 0.3959 -0.1259 -0.8727 34690TIP3 H160644 2.039 2.707 2.201 -1.1373 -1.1592 -1.6518 34690TIP3 H260645 1.907 2.744 2.265 0.6437 1.3123 0.8467 34691TIP3 OH260646 10.505 3.308 3.575 0.7098 0.0481 0.3066 34691TIP3 H160647 10.524 3.394 3.612 -0.4322 0.3409 0.2487 34691TIP3 H260648 10.535 3.313 3.485 3.8720 -0.7941 1.1860 34692TIP3 OH260649 2.869 10.395 0.543 -0.4178 -0.5755 0.8742 34692TIP3 H160650 2.835 10.480 0.516 -1.7245 -1.1203 0.7376 34692TIP3 H260651 2.857 10.392 0.638 -0.0527 -0.4831 0.9271 34693TIP3 OH260652 4.879 0.305 10.764 0.3960 0.0119 0.1409 34693TIP3 H160653 4.798 0.355 10.770 0.6451 0.5693 -1.0703 34693TIP3 H260654 4.948 0.370 10.752 0.9748 -0.4953 0.5817 34694TIP3 OH260655 4.379 9.216 0.453 -0.1584 0.4657 0.6694 34694TIP3 H160656 4.413 9.268 0.380 0.2892 -1.6546 -0.7125 34694TIP3 H260657 4.443 9.229 0.523 1.5504 -0.4768 -0.6288 34695TIP3 OH260658 6.075 9.467 9.038 -0.3344 -0.2401 -0.1855 34695TIP3 H160659 6.115 9.395 8.990 -1.7693 -0.2118 -1.4804 34695TIP3 H260660 6.130 9.543 9.016 1.4728 -0.9620 1.5752 34696TIP3 OH260661 8.841 10.864 3.085 -0.3438 0.0340 -0.1329 34696TIP3 H160662 8.918 10.840 3.135 0.9839 0.7627 -1.7231 34696TIP3 H260663 8.802 10.781 3.058 0.1256 -0.3369 0.3330 34697TIP3 OH260664 0.831 4.260 2.638 0.3410 0.0719 -0.3115 34697TIP3 H160665 0.761 4.285 2.698 0.6801 -2.2011 1.1387 34697TIP3 H260666 0.889 4.205 2.690 2.7181 1.0572 -1.7470 34698TIP3 OH260667 3.336 8.244 4.095 -0.0640 0.1323 0.5963 34698TIP3 H160668 3.262 8.302 4.076 -0.1642 -0.8986 -2.9744 34698TIP3 H260669 3.411 8.304 4.102 -0.4750 0.8991 -0.9858 34699TIP3 OH260670 3.118 1.402 11.215 -0.4438 0.3592 -0.0731 34699TIP3 H160671 3.122 1.460 11.291 -1.4694 -1.6988 1.6937 34699TIP3 H260672 3.172 1.327 11.240 1.0376 0.5909 -2.3742 34700TIP3 OH260673 2.970 0.221 0.571 0.0701 0.6240 -0.1198 34700TIP3 H160674 3.017 0.199 0.490 -1.2034 -0.4892 -0.5907 34700TIP3 H260675 2.878 0.217 0.548 -0.3820 -0.9042 1.6279 34701TIP3 OH260676 7.588 4.892 9.264 -0.7154 0.3378 0.1067 34701TIP3 H160677 7.494 4.908 9.257 -0.8041 -0.1972 0.0537 34701TIP3 H260678 7.602 4.863 9.354 -0.7323 -0.4031 -0.1196 34702TIP3 OH260679 3.420 4.138 9.115 0.7019 -0.0139 0.3888 34702TIP3 H160680 3.449 4.198 9.046 -1.6723 0.1919 -0.5340 34702TIP3 H260681 3.486 4.145 9.183 2.0877 1.3102 -1.0221 34703TIP3 OH260682 4.866 0.554 10.765 -0.5218 -0.4953 0.0720 34703TIP3 H160683 4.816 0.607 10.702 1.5835 0.0972 -1.2228 34703TIP3 H260684 4.937 0.612 10.793 -0.2778 -1.4380 1.5123 34704TIP3 OH260685 9.941 1.443 1.923 0.1372 -0.2840 -0.1906 34704TIP3 H160686 10.012 1.502 1.898 -1.4812 1.6969 -0.3284 34704TIP3 H260687 9.896 1.423 1.841 1.8361 -3.5307 -0.5252 34705TIP3 OH260688 8.013 9.648 11.593 0.4665 -0.3487 -1.4071 34705TIP3 H160689 7.996 9.560 11.626 -1.7064 0.3007 -0.6077 34705TIP3 H260690 8.094 9.675 11.638 -0.6737 -0.6971 1.0019 34706TIP3 OH260691 8.337 11.069 9.879 -0.1302 -0.0869 -0.3005 34706TIP3 H160692 8.398 11.132 9.919 1.0799 -0.1548 -1.9465 34706TIP3 H260693 8.253 11.087 9.922 0.8088 0.7191 1.2968 34707TIP3 OH260694 4.481 1.712 4.555 -0.0876 0.0293 -0.2360 34707TIP3 H160695 4.553 1.665 4.597 0.5985 0.5167 -0.8517 34707TIP3 H260696 4.410 1.647 4.550 0.0547 -0.2378 1.0175 34708TIP3 OH260697 11.331 7.529 0.180 0.0380 -0.2054 0.1957 34708TIP3 H160698 11.275 7.584 0.125 -0.7874 -0.4254 0.7843 34708TIP3 H260699 11.273 7.459 0.210 0.8936 -1.0227 0.0124 34709TIP3 OH260700 9.496 5.178 4.574 -0.0370 -0.6041 -0.3199 34709TIP3 H160701 9.535 5.172 4.487 -0.5136 0.8262 -0.6618 34709TIP3 H260702 9.566 5.214 4.629 -0.0041 -0.6738 -0.3173 34710TIP3 OH260703 6.779 3.616 9.046 -0.2492 0.2032 0.6665 34710TIP3 H160704 6.864 3.591 9.081 0.4434 -0.1708 -1.1781 34710TIP3 H260705 6.716 3.566 9.099 0.5520 1.2237 2.6911 34711TIP3 OH260706 10.120 4.305 0.696 -0.6147 -0.2129 0.4268 34711TIP3 H160707 10.148 4.346 0.614 -1.5970 0.8994 0.6218 34711TIP3 H260708 10.138 4.211 0.683 0.7778 0.1386 -0.4025 34712TIP3 OH260709 8.280 7.398 4.481 0.3939 0.1327 -0.1672 34712TIP3 H160710 8.375 7.394 4.494 0.7563 -1.8093 -2.5477 34712TIP3 H260711 8.243 7.381 4.567 2.2322 -0.1586 0.6156 34713TIP3 OH260712 3.364 4.933 12.538 0.4864 -0.1470 0.2619 34713TIP3 H160713 3.354 4.840 12.560 0.3419 -0.4963 -1.2256 34713TIP3 H260714 3.457 4.951 12.554 0.6649 -0.7261 -0.1016 34714TIP3 OH260715 4.974 3.940 10.301 0.3274 0.9540 0.5623 34714TIP3 H160716 4.994 3.847 10.289 1.5142 0.8849 2.6156 34714TIP3 H260717 5.059 3.983 10.296 0.2555 1.4811 3.0161 34715TIP3 OH260718 6.693 11.007 8.613 -0.4077 1.1466 0.7800 34715TIP3 H160719 6.752 11.055 8.555 -1.2339 1.5263 0.2220 34715TIP3 H260720 6.610 11.004 8.565 -1.0061 1.1441 1.7856 34716TIP3 OH260721 0.133 0.088 11.965 0.3933 -0.3247 0.3464 34716TIP3 H160722 0.125 -0.007 11.967 1.5585 -0.4834 -1.0136 34716TIP3 H260723 0.083 0.118 12.041 -3.2339 -1.7546 -1.2445 34717TIP3 OH260724 7.918 9.183 7.896 -0.4798 0.0058 -0.0879 34717TIP3 H160725 7.920 9.260 7.840 1.0489 0.2309 0.2322 34717TIP3 H260726 8.000 9.187 7.945 -1.0781 -1.0156 1.0366 34718TIP3 OH260727 11.120 3.415 9.946 0.4809 -0.0202 0.3220 34718TIP3 H160728 11.076 3.373 10.020 1.1598 -0.2427 0.5977 34718TIP3 H260729 11.151 3.343 9.891 0.1024 0.1426 -0.1157 34719TIP3 OH260730 7.282 6.188 2.072 0.6478 0.1008 0.2403 34719TIP3 H160731 7.210 6.206 2.133 0.7300 -1.2902 0.7865 34719TIP3 H260732 7.357 6.170 2.129 0.5617 -1.8915 -0.2254 34720TIP3 OH260733 5.662 5.277 4.937 0.0167 0.2137 0.1978 34720TIP3 H160734 5.623 5.190 4.927 0.2040 0.2826 -1.4269 34720TIP3 H260735 5.605 5.323 4.999 0.2734 -1.2445 1.5852 34721TIP3 OH260736 6.474 2.440 2.946 0.2944 0.6127 -0.4438 34721TIP3 H160737 6.508 2.351 2.954 0.2766 0.5380 -1.1285 34721TIP3 H260738 6.493 2.465 2.855 -0.0194 1.1708 -0.3606 34722TIP3 OH260739 9.913 4.374 2.635 0.2990 0.1416 0.1283 34722TIP3 H160740 9.846 4.427 2.680 1.5282 1.2453 0.7240 34722TIP3 H260741 9.893 4.386 2.542 -0.0619 0.8365 0.2819 34723TIP3 OH260742 10.234 4.132 11.443 -0.5763 -0.1364 0.3896 34723TIP3 H160743 10.314 4.131 11.389 -0.5046 0.3967 0.4817 34723TIP3 H260744 10.220 4.225 11.463 -1.1113 -0.2487 0.5378 34724TIP3 OH260745 6.732 5.103 9.915 1.1439 0.1629 0.7327 34724TIP3 H160746 6.744 5.048 9.992 1.1728 -0.2753 0.4255 34724TIP3 H260747 6.729 5.040 9.842 -0.5122 0.4247 0.5309 34725TIP3 OH260748 7.846 9.658 12.659 0.3754 -0.3443 0.5224 34725TIP3 H160749 7.911 9.670 12.590 -0.9530 1.7028 -0.5108 34725TIP3 H260750 7.775 9.610 12.617 0.0610 -0.1350 0.8052 34726TIP3 OH260751 9.895 7.907 9.097 -0.0857 0.0914 -0.1420 34726TIP3 H160752 9.856 7.974 9.041 0.5177 -0.5515 -1.3875 34726TIP3 H260753 9.872 7.824 9.055 2.4543 -0.3197 -0.9097 34727TIP3 OH260754 4.889 11.880 0.972 -0.3081 -0.0703 0.0703 34727TIP3 H160755 4.845 11.889 1.056 0.2644 0.6457 0.2982 34727TIP3 H260756 4.866 11.959 0.924 -1.0831 -0.7219 -0.6779 34728TIP3 OH260757 1.234 3.405 10.323 0.4509 -0.1552 0.1600 34728TIP3 H160758 1.260 3.476 10.382 -0.7455 1.2688 -0.9588 34728TIP3 H260759 1.303 3.339 10.333 0.0716 -0.2059 3.4655 34729TIP3 OH260760 8.388 5.323 11.015 0.0154 -0.0771 0.2014 34729TIP3 H160761 8.379 5.251 10.952 -1.9951 -0.9815 1.4199 34729TIP3 H260762 8.343 5.396 10.973 0.8594 0.0722 -0.4595 34730TIP3 OH260763 3.436 4.735 9.910 -0.6822 0.0594 -0.1820 34730TIP3 H160764 3.438 4.685 9.828 -2.4389 -0.4936 0.0696 34730TIP3 H260765 3.457 4.670 9.977 -0.6601 0.1847 -0.0687 34731TIP3 OH260766 10.281 2.142 2.638 -0.2464 -0.3651 -0.1471 34731TIP3 H160767 10.373 2.166 2.653 -0.1993 -0.4068 -0.3573 34731TIP3 H260768 10.285 2.054 2.601 -0.4059 -0.6006 0.3946 34732TIP3 OH260769 1.921 9.096 2.541 -0.3228 0.1656 0.1808 34732TIP3 H160770 1.926 9.027 2.606 -0.7573 0.0074 0.0480 34732TIP3 H260771 1.842 9.145 2.564 0.2016 0.8690 0.5201 34733TIP3 OH260772 4.284 4.261 10.727 0.1288 -0.3772 0.1028 34733TIP3 H160773 4.243 4.197 10.669 -5.5077 -1.7478 4.5829 34733TIP3 H260774 4.333 4.208 10.790 -1.3494 -0.1068 1.5742 34734TIP3 OH260775 6.851 0.538 0.282 -0.8219 -0.0255 0.0751 34734TIP3 H160776 6.827 0.625 0.314 -1.7350 0.6151 -2.1381 34734TIP3 H260777 6.935 0.519 0.324 -0.4745 2.0411 0.4183 34735TIP3 OH260778 1.542 2.664 10.273 0.2484 0.2866 0.5955 34735TIP3 H160779 1.552 2.616 10.191 -1.4197 2.6891 -1.1502 34735TIP3 H260780 1.494 2.604 10.330 1.5767 -1.4968 -0.0796 34736TIP3 OH260781 2.707 11.392 11.460 -0.1106 0.3829 -0.0975 34736TIP3 H160782 2.738 11.305 11.483 -0.4114 0.2961 -0.0116 34736TIP3 H260783 2.740 11.407 11.371 -0.4033 0.0125 -0.2694 34737TIP3 OH260784 7.842 0.494 3.553 0.0840 0.0538 0.8133 34737TIP3 H160785 7.936 0.508 3.545 0.1107 -0.4730 0.0635 34737TIP3 H260786 7.833 0.428 3.623 0.3732 -0.9326 -0.0596 34738TIP3 OH260787 10.886 9.195 0.764 -0.5574 0.2506 -0.5184 34738TIP3 H160788 10.885 9.099 0.764 1.9318 0.1740 -0.4788 34738TIP3 H260789 10.847 9.219 0.848 1.1867 -0.8602 0.6820 34739TIP3 OH260790 7.187 6.428 8.665 0.0582 0.4014 0.1997 34739TIP3 H160791 7.185 6.521 8.642 1.2154 -0.0425 -1.9478 34739TIP3 H260792 7.278 6.411 8.687 -0.0010 -0.3826 -0.1390 34740TIP3 OH260793 2.682 1.911 8.836 -0.3674 0.2439 0.0426 34740TIP3 H160794 2.668 1.881 8.746 -1.4513 -0.5302 0.4506 34740TIP3 H260795 2.651 1.839 8.891 -3.1396 2.0570 1.0912 34741TIP3 OH260796 11.916 9.259 0.822 0.0689 -0.0702 0.4139 34741TIP3 H160797 11.941 9.307 0.900 2.1310 -0.2984 -0.0558 34741TIP3 H260798 11.885 9.326 0.761 -0.2621 0.2570 0.9393 34742TIP3 OH260799 5.798 2.271 12.671 0.5133 0.0189 0.1617 34742TIP3 H160800 5.708 2.259 12.699 0.1173 -2.5350 -1.7790 34742TIP3 H260801 5.806 2.364 12.650 -2.9138 -0.2438 -3.2998 34743TIP3 OH260802 1.373 8.747 1.644 -0.0913 0.0107 -0.0774 34743TIP3 H160803 1.421 8.830 1.638 0.5138 -0.2633 0.8254 34743TIP3 H260804 1.358 8.735 1.738 -0.4742 -0.7322 -0.2291 34744TIP3 OH260805 7.698 5.217 5.364 -0.3530 0.3424 -0.0866 34744TIP3 H160806 7.636 5.175 5.305 0.4551 -0.0299 -0.6982 34744TIP3 H260807 7.711 5.304 5.328 0.2708 0.0571 -0.5855 34745TIP3 OH260808 9.965 1.842 2.025 -0.2361 -0.2461 -0.3582 34745TIP3 H160809 9.942 1.902 1.955 1.5885 0.5025 -0.3861 34745TIP3 H260810 9.951 1.892 2.105 -1.9488 -0.9714 -0.1636 34746TIP3 OH260811 11.226 9.245 9.933 -0.0208 0.1066 0.6624 34746TIP3 H160812 11.266 9.254 9.846 -0.1869 -0.0006 0.5752 34746TIP3 H260813 11.268 9.314 9.985 0.1353 0.1220 0.5187 34747TIP3 OH260814 6.763 6.550 11.981 -0.2067 0.3637 -0.3487 34747TIP3 H160815 6.753 6.644 11.965 -0.3547 0.3778 -0.1734 34747TIP3 H260816 6.802 6.517 11.900 1.1663 0.7946 0.1214 34748TIP3 OH260817 9.327 0.546 2.413 0.5223 0.0223 0.0205 34748TIP3 H160818 9.323 0.568 2.320 -1.8556 2.3227 0.5396 34748TIP3 H260819 9.249 0.493 2.428 0.5461 0.1941 0.7968 34749TIP3 OH260820 4.918 3.961 12.728 -0.3062 -0.6179 -0.7627 34749TIP3 H160821 4.904 4.050 12.695 0.5899 -0.2802 -0.2936 34749TIP3 H260822 4.979 3.973 12.801 -0.9258 -1.5201 -0.0758 34750TIP3 OH260823 9.435 10.966 2.222 -0.7895 -0.0159 -0.9258 34750TIP3 H160824 9.345 10.968 2.187 -0.6810 2.5258 -1.2795 34750TIP3 H260825 9.490 10.989 2.147 -0.3247 3.0002 0.1632 34751TIP3 OH260826 9.629 10.329 1.891 0.8474 -0.6533 -0.0954 34751TIP3 H160827 9.578 10.339 1.810 1.7512 0.8866 -0.5013 34751TIP3 H260828 9.699 10.268 1.867 0.6360 -0.8445 -0.2328 34752TIP3 OH260829 2.369 2.133 10.461 0.2763 -0.1518 -0.4662 34752TIP3 H160830 2.407 2.165 10.379 0.1822 0.3253 -0.3281 34752TIP3 H260831 2.275 2.129 10.444 0.2518 -0.0059 -0.3649 34753TIP3 OH260832 4.195 6.164 3.240 -0.0599 0.1984 -0.4037 34753TIP3 H160833 4.191 6.134 3.149 1.3804 1.0772 -0.7974 34753TIP3 H260834 4.256 6.103 3.282 0.1163 0.4392 -0.3076 34754TIP3 OH260835 7.245 1.529 1.873 0.1755 0.1183 -0.0558 34754TIP3 H160836 7.206 1.505 1.789 -1.8883 0.1399 0.8354 34754TIP3 H260837 7.292 1.451 1.901 -0.2124 -0.3268 -0.6212 34755TIP3 OH260838 0.987 2.168 12.659 0.5129 -0.2019 -0.7729 34755TIP3 H160839 1.063 2.109 12.649 1.2411 0.0855 2.1494 34755TIP3 H260840 1.023 2.245 12.702 -1.3996 0.0414 0.4708 34756TIP3 OH260841 2.048 5.363 12.028 -0.5553 -0.0037 -0.2335 34756TIP3 H160842 1.954 5.368 12.043 -0.2354 1.3364 1.7995 34756TIP3 H260843 2.075 5.454 12.018 0.4953 -0.3946 -1.0964 34757TIP3 OH260844 11.652 11.721 3.006 0.5033 -0.0043 -0.1985 34757TIP3 H160845 11.717 11.674 3.057 2.2297 1.6131 -0.7809 34757TIP3 H260846 11.626 11.659 2.937 -0.5686 -1.5745 1.5251 34758TIP3 OH260847 3.285 11.313 1.316 -0.3989 0.1673 0.0768 34758TIP3 H160848 3.273 11.327 1.222 -1.0125 -1.4455 -0.1066 34758TIP3 H260849 3.201 11.280 1.346 0.3507 -1.1338 0.8223 34759TIP3 OH260850 11.561 0.023 11.836 0.7316 -0.2795 0.2136 34759TIP3 H160851 11.584 0.090 11.900 -0.4485 -0.6367 1.0466 34759TIP3 H260852 11.563 0.068 11.752 1.2029 0.4720 0.6174 34760TIP3 OH260853 11.390 3.138 10.098 -0.2715 0.0592 0.0037 34760TIP3 H160854 11.422 3.061 10.146 2.0219 -0.0742 -1.6312 34760TIP3 H260855 11.303 3.112 10.068 0.5406 -2.0407 -0.7176 34761TIP3 OH260856 10.439 1.348 11.426 0.1551 -0.3142 0.6590 34761TIP3 H160857 10.505 1.285 11.456 1.0216 -0.1927 -0.8459 34761TIP3 H260858 10.439 1.416 11.493 3.0735 0.6993 -0.2079 34762TIP3 OH260859 3.555 6.329 10.641 -0.0013 -0.6746 0.1869 34762TIP3 H160860 3.466 6.307 10.668 -0.9788 3.7341 1.3058 34762TIP3 H260861 3.610 6.298 10.713 -0.8083 -1.9628 0.2763 34763TIP3 OH260862 4.731 3.907 11.737 0.3404 0.4002 0.0986 34763TIP3 H160863 4.793 3.973 11.704 0.8329 1.5473 3.0395 34763TIP3 H260864 4.661 3.906 11.671 0.4676 3.6375 -0.2896 34764TIP3 OH260865 0.652 1.158 3.129 0.7540 -0.2618 -0.4422 34764TIP3 H160866 0.575 1.102 3.118 0.7070 -0.5701 1.2207 34764TIP3 H260867 0.720 1.099 3.162 1.4643 0.1798 -1.0847 34765TIP3 OH260868 5.774 1.231 10.385 0.3776 -0.7717 0.1214 34765TIP3 H160869 5.840 1.299 10.376 0.9636 -1.3729 -0.1413 34765TIP3 H260870 5.691 1.276 10.368 0.9276 -0.6044 -2.5132 34766TIP3 OH260871 0.205 0.787 4.026 0.3821 0.1023 -0.0946 34766TIP3 H160872 0.119 0.772 4.063 0.0258 -1.2619 -1.3872 34766TIP3 H260873 0.265 0.737 4.082 -0.0641 -1.3683 -0.8739 34767TIP3 OH260874 6.341 4.922 0.262 -0.0199 0.5018 -0.2417 34767TIP3 H160875 6.347 4.987 0.332 -2.2005 0.6404 -0.1107 34767TIP3 H260876 6.337 4.838 0.308 3.0671 0.1433 -0.4179 34768TIP3 OH260877 3.996 2.995 4.258 0.3775 0.5923 0.0637 34768TIP3 H160878 3.958 2.908 4.245 -0.0839 0.8285 -0.1827 34768TIP3 H260879 3.929 3.056 4.225 1.1974 0.9850 -0.9433 34769TIP3 OH260880 8.674 3.038 2.631 0.1507 -0.2816 -0.1411 34769TIP3 H160881 8.714 3.014 2.547 -0.9702 2.1151 -1.4944 34769TIP3 H260882 8.741 3.019 2.696 1.9145 -0.2323 -1.8360 34770TIP3 OH260883 6.037 9.253 0.451 0.4109 -0.3007 -0.4496 34770TIP3 H160884 5.979 9.275 0.523 0.5332 -2.2403 0.2959 34770TIP3 H260885 6.044 9.334 0.400 -1.7892 0.3659 0.2166 34771TIP3 OH260886 8.645 0.932 1.244 -0.3985 -0.0422 -0.6391 34771TIP3 H160887 8.589 0.990 1.296 -0.1295 -0.5144 0.1977 34771TIP3 H260888 8.629 0.845 1.280 0.0159 -0.3388 -1.1602 34772TIP3 OH260889 0.377 1.595 3.516 -0.1565 0.4394 0.1100 34772TIP3 H160890 0.400 1.566 3.604 -1.7314 -1.3578 -0.0085 34772TIP3 H260891 0.457 1.584 3.466 0.3308 -0.0449 0.9725 34773TIP3 OH260892 5.893 7.884 9.584 0.6136 0.5766 0.3934 34773TIP3 H160893 5.911 7.817 9.518 0.2243 1.3653 -0.5369 34773TIP3 H260894 5.799 7.878 9.600 0.2787 1.9626 -0.9083 34774TIP3 OH260895 7.122 7.345 2.976 0.1970 0.0099 0.0940 34774TIP3 H160896 7.029 7.356 2.996 -0.0975 -1.9543 0.0958 34774TIP3 H260897 7.152 7.279 3.038 1.7936 1.1201 0.5560 34775TIP3 OH260898 9.423 4.255 0.456 0.3094 0.0620 0.4499 34775TIP3 H160899 9.501 4.228 0.504 2.2059 0.4577 -2.1761 34775TIP3 H260900 9.430 4.350 0.450 -1.2122 0.2650 1.4408 34776TIP3 OH260901 3.601 9.866 10.256 -0.2570 -0.1593 -0.2273 34776TIP3 H160902 3.649 9.783 10.260 -0.8400 -0.4436 1.0691 34776TIP3 H260903 3.582 9.878 10.163 0.4573 -1.1111 -0.5088 34777TIP3 OH260904 5.490 3.990 1.019 0.2323 0.2246 -0.7072 34777TIP3 H160905 5.412 3.952 1.059 0.3754 -0.1740 -0.8033 34777TIP3 H260906 5.515 4.060 1.078 -0.6719 0.8967 -1.0979 34778TIP3 OH260907 5.166 0.185 10.958 0.0903 0.5531 0.2063 34778TIP3 H160908 5.128 0.105 10.922 -0.3824 0.0303 1.8163 34778TIP3 H260909 5.217 0.157 11.033 -1.4113 1.8730 1.8191 34779TIP3 OH260910 1.636 8.417 12.509 -0.0783 -0.4230 -0.3731 34779TIP3 H160911 1.573 8.489 12.503 1.1732 0.7345 -0.2073 34779TIP3 H260912 1.614 8.373 12.591 -1.1340 -0.5051 -0.6906 34780TIP3 OH260913 5.171 5.474 1.009 0.1132 -0.0417 -0.1954 34780TIP3 H160914 5.225 5.398 0.988 -1.4675 -0.2378 -4.8150 34780TIP3 H260915 5.111 5.443 1.077 1.2247 -2.0378 -0.0490 34781TIP3 OH260916 8.374 11.427 4.370 -0.1500 -0.2429 -0.3973 34781TIP3 H160917 8.372 11.333 4.387 -1.8616 0.1653 2.3375 34781TIP3 H260918 8.465 11.452 4.381 0.0660 -1.3516 0.5265 34782TIP3 OH260919 7.435 2.954 11.726 -0.2644 -0.6865 0.0429 34782TIP3 H160920 7.392 3.023 11.777 1.1923 0.0536 0.3228 34782TIP3 H260921 7.397 2.873 11.759 -2.0523 -0.0435 -0.3296 34783TIP3 OH260922 2.016 9.521 4.392 0.4213 -0.2791 -0.1877 34783TIP3 H160923 2.083 9.452 4.388 0.0372 -0.6510 -0.2335 34783TIP3 H260924 1.942 9.479 4.435 0.7278 0.5511 1.1918 34784TIP3 OH260925 2.603 3.845 12.187 -0.1234 0.1759 0.3039 34784TIP3 H160926 2.565 3.926 12.153 -0.3148 0.5823 1.4243 34784TIP3 H260927 2.527 3.794 12.216 0.0443 -0.0005 0.4310 34785TIP3 OH260928 3.424 0.038 3.549 0.2212 -0.5502 0.2337 34785TIP3 H160929 3.471 0.058 3.468 0.1416 0.0545 0.3295 34785TIP3 H260930 3.404 0.124 3.586 0.1797 -0.8231 0.8482 34786TIP3 OH260931 9.645 7.587 9.200 0.4905 -0.2202 -0.0561 34786TIP3 H160932 9.718 7.528 9.182 -0.1539 -1.1514 0.2588 34786TIP3 H260933 9.684 7.659 9.250 0.6282 -2.7720 3.9869 34787TIP3 OH260934 5.189 8.640 11.823 -0.1381 -0.2583 -0.3911 34787TIP3 H160935 5.141 8.721 11.804 -0.9793 -0.8097 -0.6547 34787TIP3 H260936 5.231 8.656 11.907 0.2587 0.6937 -0.7498 34788TIP3 OH260937 7.918 11.281 2.273 -0.0891 0.4690 0.5105 34788TIP3 H160938 7.964 11.258 2.354 0.8931 -2.7994 -0.8124 34788TIP3 H260939 7.874 11.200 2.246 -0.8690 1.5995 -1.9454 34789TIP3 OH260940 5.302 6.545 11.262 0.2637 -0.1545 -0.2917 34789TIP3 H160941 5.374 6.488 11.290 0.6690 -0.6212 -2.1515 34789TIP3 H260942 5.230 6.522 11.320 1.3367 -0.3285 1.0164 34790TIP3 OH260943 9.238 0.503 7.781 -0.3076 -0.3919 0.0668 34790TIP3 H160944 9.250 0.416 7.818 0.3689 -1.4969 -2.5096 34790TIP3 H260945 9.178 0.547 7.841 0.2838 -2.1739 2.0901 34791TIP3 OH260946 11.055 3.405 7.963 -0.5340 0.0304 -0.2062 34791TIP3 H160947 10.971 3.364 7.942 -0.5873 -0.4541 0.8529 34791TIP3 H260948 11.070 3.382 8.055 0.4695 0.6181 -0.2082 34792TIP3 OH260949 8.964 4.129 8.439 0.0703 0.4524 -0.4025 34792TIP3 H160950 8.943 4.095 8.526 -0.2399 -0.3953 -0.8008 34792TIP3 H260951 9.059 4.128 8.436 0.1369 1.7083 0.3909 34793TIP3 OH260952 2.449 2.961 10.951 0.6642 -0.0334 0.3754 34793TIP3 H160953 2.448 3.030 10.885 0.0149 0.4170 0.8488 34793TIP3 H260954 2.468 3.006 11.033 -1.0099 -0.2059 0.8920 34794TIP3 OH260955 11.464 8.872 1.073 0.2219 0.1689 0.3106 34794TIP3 H160956 11.390 8.811 1.067 1.9614 -2.0878 0.6296 34794TIP3 H260957 11.450 8.932 1.000 -0.5748 -1.8168 -1.2864 34795TIP3 OH260958 10.322 11.886 0.901 0.1490 -0.4206 -0.4095 34795TIP3 H160959 10.412 11.858 0.888 0.9338 0.7791 1.9312 34795TIP3 H260960 10.317 11.971 0.857 0.2037 -0.4270 -0.4283 34796TIP3 OH260961 0.288 8.381 1.927 -0.5608 0.3382 0.2825 34796TIP3 H160962 0.201 8.411 1.902 -0.5251 -0.3657 -0.7220 34796TIP3 H260963 0.295 8.402 2.020 -1.2154 1.7747 0.0279 34797TIP3 OH260964 3.459 11.522 2.078 0.5542 0.3890 -1.0033 34797TIP3 H160965 3.529 11.484 2.131 -0.9360 -1.5251 -0.2865 34797TIP3 H260966 3.420 11.447 2.033 -1.9941 1.1168 -0.1886 34798TIP3 OH260967 4.458 0.594 9.860 -0.1163 -0.0371 0.0654 34798TIP3 H160968 4.423 0.678 9.830 0.0905 -0.0485 -0.2223 34798TIP3 H260969 4.411 0.528 9.809 -0.8342 -0.1439 0.8491 34799TIP3 OH260970 4.232 11.515 3.507 -0.0053 -0.1337 -0.1096 34799TIP3 H160971 4.307 11.553 3.462 -1.2364 -0.1421 -2.2838 34799TIP3 H260972 4.225 11.565 3.588 0.6361 1.7991 -1.1775 34800TIP3 OH260973 5.804 10.717 9.749 0.1999 -0.1131 0.1684 34800TIP3 H160974 5.881 10.666 9.726 -0.3592 -1.3702 0.9728 34800TIP3 H260975 5.837 10.805 9.763 1.3878 -0.4935 -0.1125 34801TIP3 OH260976 2.164 6.876 9.476 0.4251 -0.1001 0.9150 34801TIP3 H160977 2.094 6.812 9.486 1.2385 -1.4377 -1.1529 34801TIP3 H260978 2.240 6.823 9.451 1.2247 1.6322 -0.4916 34802TIP3 OH260979 1.462 8.064 1.999 0.5411 -0.1184 -0.4101 34802TIP3 H160980 1.371 8.063 1.968 0.3279 -1.8719 0.1259 34802TIP3 H260981 1.502 7.988 1.957 1.4310 -0.0521 0.2835 34803TIP3 OH260982 2.228 0.602 3.316 0.0998 0.2790 -0.2521 34803TIP3 H160983 2.318 0.634 3.328 -0.2797 0.5521 2.5263 34803TIP3 H260984 2.173 0.678 3.335 -0.7373 -0.2395 -0.5714 34804TIP3 OH260985 3.041 6.985 10.119 0.4063 0.3026 0.2866 34804TIP3 H160986 3.042 7.080 10.108 0.1063 0.4052 1.0481 34804TIP3 H260987 3.008 6.972 10.208 -0.0934 -0.5359 -0.0114 34805TIP3 OH260988 11.753 1.456 3.262 0.2559 0.1977 0.4829 34805TIP3 H160989 11.741 1.535 3.209 -1.6967 -0.6632 -0.4557 34805TIP3 H260990 11.736 1.384 3.202 0.7481 -0.9077 1.6314 34806TIP3 OH260991 6.383 9.698 9.919 0.0619 -0.0685 -0.0471 34806TIP3 H160992 6.422 9.738 9.841 2.3310 1.8290 1.9065 34806TIP3 H260993 6.293 9.678 9.893 0.4977 1.1648 -2.8966 34807TIP3 OH260994 7.008 8.486 11.447 0.3620 0.2279 -0.1351 34807TIP3 H160995 6.964 8.412 11.405 -1.2735 0.0579 1.6930 34807TIP3 H260996 7.036 8.452 11.533 1.3315 1.2115 -0.0387 34808TIP3 OH260997 11.788 9.494 2.409 -0.6112 0.8216 0.1341 34808TIP3 H160998 11.775 9.440 2.487 -3.3651 -0.6207 -1.2039 34808TIP3 H260999 11.879 9.479 2.384 -0.2574 -0.2481 1.8981 34809TIP3 OH261000 6.581 4.983 9.449 -0.1473 0.4698 -0.0508 34809TIP3 H161001 6.498 4.935 9.444 -0.6899 1.4630 -0.9912 34809TIP3 H261002 6.568 5.059 9.392 0.7194 1.6970 1.3214 34810TIP3 OH261003 9.435 2.777 10.842 0.1720 -0.0415 -0.0644 34810TIP3 H161004 9.471 2.702 10.795 2.8735 0.3180 1.2489 34810TIP3 H261005 9.450 2.757 10.934 0.4025 1.8265 0.3443 34811TIP3 OH261006 4.177 0.112 1.606 -1.0117 0.4208 0.1094 34811TIP3 H161007 4.097 0.067 1.630 0.1406 -1.6140 0.3301 34811TIP3 H261008 4.213 0.143 1.690 -1.2370 0.7874 0.0740 34812TIP3 OH261009 10.343 10.581 12.432 0.4345 0.8748 -0.0225 34812TIP3 H161010 10.286 10.506 12.452 0.8130 0.1793 -1.4453 34812TIP3 H261011 10.409 10.546 12.372 2.5265 1.6137 1.7154 34813TIP3 OH261012 3.094 3.719 11.715 0.0903 -0.4173 0.5360 34813TIP3 H161013 3.093 3.691 11.623 0.4629 2.1560 -0.3599 34813TIP3 H261014 3.047 3.803 11.715 -0.1296 -0.4811 2.7592 34814TIP3 OH261015 8.777 1.416 3.463 0.0883 0.3565 0.5893 34814TIP3 H161016 8.719 1.343 3.441 0.3531 -0.3950 2.2617 34814TIP3 H261017 8.797 1.404 3.556 3.3913 0.2362 -0.0131 34815TIP3 OH261018 11.601 0.629 8.675 0.1108 0.0543 0.4832 34815TIP3 H161019 11.627 0.615 8.766 1.7350 0.0737 0.0446 34815TIP3 H261020 11.612 0.544 8.633 3.9678 0.9535 -0.7381 34816TIP3 OH261021 9.970 11.403 12.479 0.3056 0.4569 -0.1999 34816TIP3 H161022 10.041 11.355 12.521 -1.3954 -2.6207 -0.5183 34816TIP3 H261023 9.955 11.356 12.397 -2.5797 0.4268 0.2449 34817TIP3 OH261024 0.186 0.893 0.736 0.5113 0.0889 -0.3062 34817TIP3 H161025 0.222 0.877 0.649 1.8458 -0.1258 0.2603 34817TIP3 H261026 0.117 0.827 0.746 0.8451 -0.3648 -0.9124 34818TIP3 OH261027 5.514 6.360 0.244 0.3552 0.4833 -0.5929 34818TIP3 H161028 5.488 6.385 0.156 -1.1243 0.3304 -0.2404 34818TIP3 H261029 5.506 6.441 0.295 -0.7455 0.1722 -0.2248 34819TIP3 OH261030 6.235 2.751 1.758 -0.3881 -0.1665 0.2687 34819TIP3 H161031 6.271 2.691 1.692 -0.0476 0.2760 0.0403 34819TIP3 H261032 6.224 2.834 1.711 0.7739 0.4294 0.9926 34820TIP3 OH261033 0.403 2.919 9.794 0.2482 -0.0928 -0.2899 34820TIP3 H161034 0.472 2.983 9.776 1.0982 -1.7208 -3.7538 34820TIP3 H261035 0.324 2.970 9.807 1.6332 1.7463 1.4273 34821TIP3 OH261036 0.546 5.153 11.081 -0.3409 0.7711 -0.1168 34821TIP3 H161037 0.496 5.084 11.125 2.1981 -0.8267 0.4358 34821TIP3 H261038 0.556 5.121 10.991 0.3574 0.6700 -0.0077 34822TIP3 OH261039 0.532 6.337 3.289 0.2648 0.4250 -0.1681 34822TIP3 H161040 0.439 6.326 3.306 0.1183 -0.1441 -1.2787 34822TIP3 H261041 0.569 6.359 3.375 -0.6280 -0.9788 0.6245 34823TIP3 OH261042 1.061 2.158 2.034 0.0312 -0.1560 -0.0683 34823TIP3 H161043 1.145 2.132 2.072 -0.3243 -0.7240 0.3577 34823TIP3 H261044 1.025 2.077 1.998 -0.1592 0.1575 -0.5936 34824TIP3 OH261045 10.162 4.185 12.736 -0.4732 -0.0958 0.2502 34824TIP3 H161046 10.138 4.162 12.825 -0.6038 2.9663 1.1366 34824TIP3 H261047 10.082 4.220 12.697 -0.0267 0.1182 -0.5025 34825TIP3 OH261048 6.689 0.730 0.917 -0.4843 0.6917 -0.3081 34825TIP3 H161049 6.656 0.736 0.828 -0.0676 -0.9843 -0.6047 34825TIP3 H261050 6.617 0.691 0.967 -0.1944 0.2263 -0.2429 34826TIP3 OH261051 1.299 9.392 10.900 0.0263 -0.2549 -0.2828 34826TIP3 H161052 1.337 9.305 10.906 3.9513 1.3119 0.2583 34826TIP3 H261053 1.285 9.406 10.806 -2.6015 -2.0669 -0.2750 34827TIP3 OH261054 7.958 1.821 11.569 0.0675 0.4551 0.4090 34827TIP3 H161055 7.927 1.783 11.652 1.1512 -1.4363 -0.0093 34827TIP3 H261056 8.017 1.891 11.596 -0.8563 0.9741 1.2028 34828TIP3 OH261057 2.257 3.440 0.998 0.4996 0.6455 0.5244 34828TIP3 H161058 2.206 3.392 0.933 -0.3318 -0.0504 1.6483 34828TIP3 H261059 2.346 3.442 0.964 0.4656 -1.3350 0.2483 34829TIP3 OH261060 6.447 2.856 11.745 0.1156 0.2384 0.4074 34829TIP3 H161061 6.369 2.801 11.753 0.5669 -0.3680 0.7518 34829TIP3 H261062 6.416 2.945 11.757 -0.6521 0.0701 -0.2672 34830TIP3 OH261063 7.932 2.389 9.937 0.0354 -0.5873 0.3386 34830TIP3 H161064 7.936 2.397 10.032 1.5152 -0.3900 0.2927 34830TIP3 H261065 7.940 2.295 9.921 0.7441 -0.5408 0.3931 34831TIP3 OH261066 6.255 2.555 8.700 0.1889 0.1853 0.2237 34831TIP3 H161067 6.337 2.593 8.667 -0.4369 0.5148 -1.0484 34831TIP3 H261068 6.206 2.631 8.732 0.3548 -0.0047 0.9317 34832TIP3 OH261069 11.467 6.578 9.747 0.2534 -0.0581 0.5015 34832TIP3 H161070 11.517 6.531 9.680 0.5804 -1.7273 1.8379 34832TIP3 H261071 11.389 6.608 9.701 2.1894 2.2992 -1.5619 34833TIP3 OH261072 4.665 4.294 9.898 -0.0061 0.0586 0.3937 34833TIP3 H161073 4.719 4.215 9.888 0.2466 0.1314 1.1563 34833TIP3 H261074 4.727 4.363 9.919 -0.3142 0.3028 0.5017 34834TIP3 OH261075 8.869 11.385 12.777 0.1041 0.0948 0.0547 34834TIP3 H161076 8.810 11.374 12.852 -1.3904 0.7724 -0.9698 34834TIP3 H261077 8.922 11.461 12.799 -1.4650 1.3242 -0.2331 34835TIP3 OH261078 7.159 3.133 12.163 0.7782 0.0324 -0.7158 34835TIP3 H161079 7.185 3.062 12.105 -0.6756 -1.2120 0.0665 34835TIP3 H261080 7.189 3.106 12.250 -1.1887 -0.4651 -0.1426 34836TIP3 OH261081 6.592 1.622 1.884 0.5772 0.2613 0.5183 34836TIP3 H161082 6.504 1.624 1.920 -0.0659 -0.2397 -0.9310 34836TIP3 H261083 6.649 1.617 1.961 -0.7090 -0.7309 1.4649 34837TIP3 OH261084 0.688 3.983 11.528 0.0639 1.0983 0.1270 34837TIP3 H161085 0.667 4.044 11.458 -0.6543 -0.9207 -1.5218 34837TIP3 H261086 0.608 3.979 11.580 -0.5093 0.3005 -0.7830 34838TIP3 OH261087 5.364 10.199 10.962 -0.1303 0.2491 -0.3382 34838TIP3 H161088 5.332 10.229 10.877 -1.2866 -0.7107 -0.2605 34838TIP3 H261089 5.294 10.143 10.996 0.2494 0.7268 1.3151 34839TIP3 OH261090 8.032 6.151 4.350 0.2928 0.4069 -0.7533 34839TIP3 H161091 8.121 6.164 4.319 1.3769 0.4422 2.0731 34839TIP3 H261092 8.025 6.057 4.365 -0.0406 0.4471 -0.6390 34840TIP3 OH261093 4.982 6.545 4.099 -0.4850 0.5037 -0.4522 34840TIP3 H161094 4.958 6.627 4.142 -0.0664 0.7982 -0.7747 34840TIP3 H261095 5.073 6.531 4.125 -0.8172 -0.3244 0.3304 34841TIP3 OH261096 0.343 2.895 8.720 -0.1488 -0.4788 -0.2693 34841TIP3 H161097 0.379 2.846 8.646 -1.1453 -1.3900 -0.1756 34841TIP3 H261098 0.363 2.841 8.796 2.8071 1.4515 0.5185 34842TIP3 OH261099 3.399 11.269 11.193 -0.4243 0.0476 -0.7043 34842TIP3 H161100 3.463 11.339 11.178 -0.9636 0.7023 -0.0841 34842TIP3 H261101 3.315 11.315 11.198 -0.8073 -0.6644 -0.4130 34843TIP3 OH261102 3.977 8.433 4.947 -0.3364 0.0309 0.0289 34843TIP3 H161103 3.917 8.391 5.008 -2.5900 1.4839 -1.0362 34843TIP3 H261104 3.940 8.414 4.860 1.1324 0.4238 -0.7226 34844TIP3 OH261105 0.350 8.239 10.714 0.1205 0.5722 0.2587 34844TIP3 H161106 0.430 8.253 10.664 0.6697 -1.0853 0.5794 34844TIP3 H261107 0.279 8.254 10.652 0.7527 0.0143 -0.6232 34845TIP3 OH261108 3.109 3.767 10.293 0.1678 -0.0644 -0.0129 34845TIP3 H161109 3.149 3.773 10.380 -0.2989 -0.4236 0.2271 34845TIP3 H261110 3.021 3.734 10.308 -0.2923 0.8808 -0.5305 34846TIP3 OH261111 7.788 11.171 12.249 -0.4309 0.2496 -0.8512 34846TIP3 H161112 7.807 11.246 12.305 -0.0284 0.4120 -1.2008 34846TIP3 H261113 7.809 11.201 12.160 -2.9213 0.6566 -1.3720 34847TIP3 OH261114 8.351 6.436 9.302 0.7859 0.0340 -0.1626 34847TIP3 H161115 8.273 6.480 9.339 -0.4699 -2.2851 0.1429 34847TIP3 H261116 8.383 6.381 9.374 3.1074 1.3451 -0.1110 34848TIP3 OH261117 7.568 9.520 2.076 -0.6222 -0.7496 0.1641 34848TIP3 H161118 7.637 9.585 2.068 -0.5788 -0.4743 2.1667 34848TIP3 H261119 7.608 9.448 2.125 -1.3633 -1.1673 0.1796 34849TIP3 OH261120 1.406 3.271 4.797 -0.2946 0.4281 -0.1836 34849TIP3 H161121 1.367 3.183 4.801 -0.8719 0.7025 0.5547 34849TIP3 H261122 1.492 3.260 4.838 0.8127 -0.3604 -2.5737 34850TIP3 OH261123 1.241 8.227 10.985 0.0631 0.6140 0.2786 34850TIP3 H161124 1.176 8.157 10.993 1.3260 -0.8571 -1.3223 34850TIP3 H261125 1.211 8.279 10.910 1.6763 -1.3169 -1.8519 34851TIP3 OH261126 6.750 3.729 1.983 0.7056 0.3800 0.0626 34851TIP3 H161127 6.717 3.675 2.055 -2.7378 -0.0506 -1.6833 34851TIP3 H261128 6.814 3.787 2.026 0.3434 -1.1994 3.0545 34852TIP3 OH261129 4.526 10.139 10.939 0.2327 0.1660 -0.0648 34852TIP3 H161130 4.519 10.175 11.027 1.2502 2.0246 -0.6903 34852TIP3 H261131 4.463 10.189 10.887 1.2587 0.6901 -0.8433 34853TIP3 OH261132 5.318 6.726 1.091 0.2584 -0.0450 -0.4425 34853TIP3 H161133 5.335 6.642 1.134 2.9551 -0.1158 -1.4969 34853TIP3 H261134 5.402 6.771 1.092 -0.6871 1.8551 -1.6330 34854TIP3 OH261135 0.596 1.265 1.950 -0.2534 -0.3139 -0.3322 34854TIP3 H161136 0.556 1.191 1.996 -2.4498 1.0115 0.0172 34854TIP3 H261137 0.600 1.238 1.859 1.1506 -1.7233 0.1051 34855TIP3 OH261138 5.286 8.095 3.553 -0.6910 0.7391 0.4083 34855TIP3 H161139 5.328 8.168 3.507 1.3022 0.2192 1.2977 34855TIP3 H261140 5.347 8.072 3.623 -0.5094 -2.6723 -0.6611 34856TIP3 OH261141 7.100 0.254 11.088 0.5511 0.2567 0.1263 34856TIP3 H161142 7.063 0.201 11.017 0.7504 0.3147 -0.0187 34856TIP3 H261143 7.023 0.288 11.134 0.4248 0.7385 -0.4415 34857TIP3 OH261144 6.023 4.726 3.930 -0.0598 -0.4548 -0.3092 34857TIP3 H161145 6.103 4.769 3.963 -1.3733 -0.2289 2.9942 34857TIP3 H261146 5.976 4.796 3.884 -0.4368 0.7822 1.7996 34858TIP3 OH261147 0.429 9.436 1.074 -0.0593 0.1279 -0.0657 34858TIP3 H161148 0.520 9.406 1.084 -0.5958 -2.1627 -1.2836 34858TIP3 H261149 0.409 9.480 1.157 2.2941 1.1813 0.0174 34859TIP3 OH261150 2.643 7.946 2.598 -0.2607 -0.4845 0.2538 34859TIP3 H161151 2.591 7.876 2.558 -1.2096 0.2760 0.1460 34859TIP3 H261152 2.615 8.026 2.553 -0.5866 0.2453 1.7104 34860TIP3 OH261153 2.622 4.748 10.267 0.4283 0.6385 -0.0831 34860TIP3 H161154 2.579 4.790 10.341 -1.1095 1.5111 -1.4069 34860TIP3 H261155 2.714 4.773 10.275 0.8604 -1.4255 2.9111 34861TIP3 OH261156 2.270 0.219 1.697 -0.0993 0.2684 -0.5362 34861TIP3 H161157 2.186 0.177 1.718 0.9803 -1.1876 1.1856 34861TIP3 H261158 2.261 0.308 1.731 -0.6046 -0.2056 0.6387 34862TIP3 OH261159 9.532 3.942 3.331 -0.2027 0.6724 -0.4867 34862TIP3 H161160 9.546 3.853 3.364 0.7835 0.6385 -0.9535 34862TIP3 H261161 9.586 3.997 3.389 2.1680 0.5338 -2.4013 34863TIP3 OH261162 3.809 6.665 9.050 -0.6907 0.1861 0.3316 34863TIP3 H161163 3.743 6.629 8.990 1.7475 -1.6582 -1.4021 34863TIP3 H261164 3.820 6.755 9.020 0.7925 -0.8097 -2.4569 34864TIP3 OH261165 0.368 6.693 8.608 0.1997 0.3297 0.0242 34864TIP3 H161166 0.425 6.743 8.550 0.9777 0.4106 0.8459 34864TIP3 H261167 0.356 6.609 8.563 -1.6620 1.4114 -1.7081 34865TIP3 OH261168 2.011 5.241 0.236 -0.8076 0.2812 0.2647 34865TIP3 H161169 2.037 5.244 0.328 -0.6198 -0.1348 0.2274 34865TIP3 H261170 2.087 5.272 0.188 0.0732 -1.9748 0.0791 34866TIP3 OH261171 3.890 10.089 12.738 -0.0091 -0.3196 -0.4752 34866TIP3 H161172 3.971 10.048 12.709 -0.0158 -1.1532 0.6436 34866TIP3 H261173 3.822 10.026 12.716 -0.2070 -0.2128 -0.1714 34867TIP3 OH261174 6.337 6.468 1.849 -0.3655 -0.0272 -0.5748 34867TIP3 H161175 6.337 6.374 1.866 -1.6505 -0.0146 -0.3904 34867TIP3 H261176 6.324 6.476 1.755 -0.2304 -0.0312 -0.5942 34868TIP3 OH261177 7.269 9.674 9.890 -0.0058 0.3311 -0.6689 34868TIP3 H161178 7.277 9.698 9.798 -0.0665 0.9878 -0.5090 34868TIP3 H261179 7.175 9.663 9.905 -0.0726 1.0741 -0.4862 34869TIP3 OH261180 8.246 11.470 2.271 0.2567 -0.3725 0.9891 34869TIP3 H161181 8.166 11.480 2.321 1.3295 1.2865 2.5126 34869TIP3 H261182 8.281 11.559 2.264 1.7799 -1.0036 0.0583 34870TIP3 OH261183 10.077 6.208 0.197 -0.1261 -0.2777 0.0754 34870TIP3 H161184 10.167 6.213 0.166 -0.4906 3.2369 -0.7696 34870TIP3 H261185 10.074 6.265 0.273 -1.2172 -2.1194 1.5127 34871TIP3 OH261186 10.465 5.816 10.065 -0.0940 0.3598 -0.1219 34871TIP3 H161187 10.425 5.733 10.038 -1.5244 0.6084 1.0420 34871TIP3 H261188 10.490 5.859 9.984 -2.1131 0.0957 -0.9436 34872TIP3 OH261189 3.170 0.257 11.766 -0.0495 0.1514 0.2575 34872TIP3 H161190 3.120 0.228 11.689 0.3187 -0.5080 0.2545 34872TIP3 H261191 3.185 0.350 11.751 -0.4482 0.1464 -0.2095 34873TIP3 OH261192 2.050 0.767 8.996 -0.4149 0.2127 0.2107 34873TIP3 H161193 2.030 0.681 9.033 -1.3007 0.6664 0.8069 34873TIP3 H261194 2.114 0.748 8.927 1.2566 -0.6742 1.8814 34874TIP3 OH261195 2.746 6.999 3.306 0.1809 0.1633 -0.3000 34874TIP3 H161196 2.673 7.008 3.245 0.3454 2.4634 -0.2583 34874TIP3 H261197 2.710 6.956 3.383 -0.5256 -0.8858 -1.1964 34875TIP3 OH261198 8.306 9.285 12.515 -0.4348 0.0864 0.3607 34875TIP3 H161199 8.393 9.269 12.550 -0.5276 0.8223 0.9570 34875TIP3 H261200 8.251 9.299 12.593 -0.7851 1.0484 -0.0414 34876TIP3 OH261201 5.151 0.938 0.320 -0.3184 -0.0137 -0.0717 34876TIP3 H161202 5.081 0.971 0.376 -0.1322 -0.4811 0.4463 34876TIP3 H261203 5.109 0.871 0.266 0.0898 -1.6653 1.5566 34877TIP3 OH261204 8.143 9.238 12.266 0.4121 0.2619 -0.8436 34877TIP3 H161205 8.111 9.212 12.352 0.0711 -1.2512 -1.3953 34877TIP3 H261206 8.218 9.294 12.284 -0.9498 1.7574 0.4480 34878TIP3 OH261207 7.405 5.282 1.516 0.5408 -0.6428 -0.3685 34878TIP3 H161208 7.489 5.327 1.506 0.3306 0.1108 1.0708 34878TIP3 H261209 7.339 5.351 1.509 0.0738 -1.1122 -0.6798 34879TIP3 OH261210 5.307 10.672 4.865 0.4988 0.5275 0.4614 34879TIP3 H161211 5.256 10.593 4.847 0.9600 0.8002 -2.5132 34879TIP3 H261212 5.368 10.679 4.791 1.6539 2.7440 1.5106 34880TIP3 OH261213 8.738 10.132 4.692 0.2393 0.4818 0.6818 34880TIP3 H161214 8.755 10.039 4.675 -0.0955 0.5439 -0.0587 34880TIP3 H261215 8.795 10.178 4.630 -1.8711 0.7088 -1.2441 34881TIP3 OH261216 9.956 6.981 3.314 0.1250 1.0416 0.0524 34881TIP3 H161217 9.927 6.987 3.223 -0.2863 0.0973 0.1122 34881TIP3 H261218 10.029 6.919 3.311 -1.6696 -1.2383 0.7294 34882TIP3 OH261219 4.700 2.570 1.099 -0.2912 0.5298 -0.2316 34882TIP3 H161220 4.742 2.487 1.076 -0.0421 1.3388 -3.0762 34882TIP3 H261221 4.757 2.608 1.166 0.1130 -1.1252 0.4099 34883TIP3 OH261222 6.526 6.043 3.624 0.3101 -0.5346 -0.1515 34883TIP3 H161223 6.521 5.954 3.661 0.6078 0.4291 2.3938 34883TIP3 H261224 6.567 6.030 3.538 2.0063 -2.7111 0.8522 34884TIP3 OH261225 11.516 2.567 12.075 -0.0452 0.1686 -0.2676 34884TIP3 H161226 11.529 2.632 12.006 -1.1998 0.3218 -0.3716 34884TIP3 H261227 11.488 2.488 12.029 1.1102 -0.3405 -0.1211 34885TIP3 OH261228 2.553 6.369 3.817 -0.6826 -0.3464 -0.5114 34885TIP3 H161229 2.518 6.428 3.750 -1.0682 0.4526 0.3690 34885TIP3 H261230 2.480 6.355 3.877 -0.7242 -2.0788 -0.9176 34886TIP3 OH261231 2.713 9.043 10.656 -0.2556 0.1468 0.4227 34886TIP3 H161232 2.727 9.138 10.662 -0.3161 0.3158 -1.5599 34886TIP3 H261233 2.619 9.032 10.672 -0.6336 0.6726 -1.2362 34887TIP3 OH261234 10.269 5.941 11.574 -0.4728 -0.4198 -0.3818 34887TIP3 H161235 10.203 5.880 11.540 -0.6792 -0.6511 0.4289 34887TIP3 H261236 10.252 6.023 11.528 -1.3985 -0.4431 -0.0815 34888TIP3 OH261237 2.173 0.971 9.731 -0.4183 0.2100 -0.3548 34888TIP3 H161238 2.160 0.999 9.640 -1.3438 0.3638 -0.1849 34888TIP3 H261239 2.105 0.905 9.745 0.9679 -1.2897 -0.3792 34889TIP3 OH261240 11.638 11.541 3.725 0.0238 0.1757 0.0710 34889TIP3 H161241 11.676 11.572 3.806 1.5687 -2.1799 0.3464 34889TIP3 H261242 11.602 11.454 3.747 -0.8631 0.1244 -1.4213 34890TIP3 OH261243 6.254 2.073 9.790 0.0526 0.3075 -0.0283 34890TIP3 H161244 6.319 2.097 9.856 -0.2712 -1.7436 1.1271 34890TIP3 H261245 6.170 2.087 9.834 -0.2736 1.6019 -1.0192 34891TIP3 OH261246 3.343 7.406 12.033 0.5834 0.0590 0.6994 34891TIP3 H161247 3.312 7.378 11.946 2.5205 -1.9808 0.5748 34891TIP3 H261248 3.263 7.426 12.081 -0.6787 -0.9750 -0.8467 34892TIP3 OH261249 4.963 1.814 3.624 0.1772 -0.2342 0.3913 34892TIP3 H161250 5.017 1.740 3.597 2.6837 1.2297 1.0285 34892TIP3 H261251 4.998 1.888 3.575 -0.4395 1.0072 1.7500 34893TIP3 OH261252 2.339 0.284 2.815 -0.5833 0.5545 0.5780 34893TIP3 H161253 2.252 0.262 2.781 -0.6892 0.0871 1.1388 34893TIP3 H261254 2.385 0.321 2.740 -0.8018 -0.4740 -0.0845 34894TIP3 OH261255 8.218 4.571 10.798 0.0879 0.2957 0.1172 34894TIP3 H161256 8.261 4.656 10.800 0.9733 0.0062 -2.7381 34894TIP3 H261257 8.125 4.590 10.815 0.6196 1.4381 2.0458 34895TIP3 OH261258 11.467 8.114 8.228 -0.1231 -0.5470 0.4368 34895TIP3 H161259 11.401 8.068 8.176 -0.4857 -1.0209 1.2834 34895TIP3 H261260 11.537 8.049 8.239 -0.3095 -0.6570 1.0169 34896TIP3 OH261261 3.894 5.298 10.453 0.5855 0.4235 0.5993 34896TIP3 H161262 3.799 5.287 10.467 0.6174 -0.6094 0.1384 34896TIP3 H261263 3.912 5.387 10.480 -0.6838 0.9347 -0.1229 34897TIP3 OH261264 9.648 5.750 1.843 0.1829 0.1510 -0.1782 34897TIP3 H161265 9.708 5.759 1.916 0.3914 0.6930 -0.4123 34897TIP3 H261266 9.563 5.732 1.884 0.6829 -1.7853 0.1214 34898TIP3 OH261267 3.758 4.368 12.858 -0.7669 0.0426 -0.2983 34898TIP3 H161268 3.781 4.423 12.933 -2.7107 0.3910 0.0876 34898TIP3 H261269 3.738 4.430 12.788 -0.7255 -0.2334 -0.5570 34899TIP3 OH261270 6.596 5.330 11.980 -0.6935 0.2776 -0.4711 34899TIP3 H161271 6.630 5.417 11.961 1.2333 -0.3508 -0.1241 34899TIP3 H261272 6.521 5.346 12.037 -1.5042 1.7630 -1.8633 34900TIP3 OH261273 10.711 1.285 9.109 0.0452 0.2537 0.5278 34900TIP3 H161274 10.619 1.302 9.132 -0.3506 0.6191 -1.1763 34900TIP3 H261275 10.708 1.202 9.062 0.5291 0.4314 0.1778 34901TIP3 OH261276 0.615 3.221 11.228 -0.4582 0.8105 0.3578 34901TIP3 H161277 0.533 3.270 11.220 -1.3029 -0.6770 -0.5070 34901TIP3 H261278 0.611 3.157 11.157 1.0587 0.1315 0.8579 34902TIP3 OH261279 3.723 11.682 9.618 -0.0805 0.1302 0.7207 34902TIP3 H161280 3.684 11.740 9.553 -0.2857 -1.5659 -0.7692 34902TIP3 H261281 3.817 11.698 9.612 -0.0839 -0.1651 -0.1675 34903TIP3 OH261282 5.934 10.838 12.418 0.5629 0.3495 -0.1812 34903TIP3 H161283 6.020 10.875 12.398 1.4502 0.0291 2.5920 34903TIP3 H261284 5.892 10.905 12.473 -0.0925 -0.3838 0.2217 34904TIP3 OH261285 10.927 5.940 12.327 -0.0100 -0.8037 -0.7621 34904TIP3 H161286 10.887 6.025 12.346 -0.1135 -1.0020 -0.0813 34904TIP3 H261287 10.860 5.892 12.279 -1.7312 -2.1367 2.6515 34905TIP3 OH261288 0.522 4.765 9.599 -0.2241 -0.1246 0.5285 34905TIP3 H161289 0.479 4.837 9.645 1.1452 0.2709 1.2544 34905TIP3 H261290 0.455 4.731 9.539 -1.2013 1.1119 0.8725 34906TIP3 OH261291 8.870 1.997 0.139 -0.0591 -0.2293 0.5724 34906TIP3 H161292 8.914 2.034 0.062 1.1140 -1.4758 0.5915 34906TIP3 H261293 8.882 2.062 0.208 1.1877 -0.2269 0.3803 34907TIP3 OH261294 7.360 7.429 1.604 0.1876 0.2494 0.1566 34907TIP3 H161295 7.328 7.491 1.539 0.6362 -0.7957 -1.1140 34907TIP3 H261296 7.420 7.480 1.658 0.9943 0.8104 -1.2169 34908TIP3 OH261297 7.250 7.157 4.038 -0.5909 0.2810 -0.2310 34908TIP3 H161298 7.297 7.203 4.107 0.5539 0.1224 -0.8927 34908TIP3 H261299 7.247 7.218 3.965 2.6331 -1.2065 -1.8250 34909TIP3 OH261300 11.676 3.441 11.878 -0.0253 0.1607 0.0651 34909TIP3 H161301 11.642 3.491 11.804 0.2171 1.5125 0.8506 34909TIP3 H261302 11.650 3.491 11.955 -1.7025 -2.0454 1.0436 34910TIP3 OH261303 4.056 4.901 8.289 -0.9402 -0.0757 -0.0882 34910TIP3 H161304 4.140 4.948 8.287 0.2321 -1.9582 1.3900 34910TIP3 H261305 4.004 4.948 8.354 -0.5756 0.3926 -0.1245 34911TIP3 OH261306 4.102 4.404 2.164 -0.0272 0.1301 -0.5447 34911TIP3 H161307 4.151 4.370 2.090 2.3093 1.9727 0.0309 34911TIP3 H261308 4.154 4.379 2.241 -0.5178 1.2511 0.1853 34912TIP3 OH261309 9.098 3.651 2.217 -0.2856 0.5416 0.0866 34912TIP3 H161310 9.035 3.632 2.287 1.0715 1.3671 1.6079 34912TIP3 H261311 9.172 3.691 2.262 2.8133 -3.2729 -1.0740 34913TIP3 OH261312 6.207 2.790 2.756 -0.4324 0.4347 -0.4145 34913TIP3 H161313 6.171 2.760 2.673 0.8079 2.2806 -1.6961 34913TIP3 H261314 6.297 2.756 2.757 -0.9349 -0.9668 0.9939 34914TIP3 OH261315 11.556 7.255 3.341 0.2170 -0.3845 -0.2142 34914TIP3 H161316 11.506 7.252 3.423 1.5173 -1.2898 0.5917 34914TIP3 H261317 11.497 7.298 3.279 -0.3316 1.5716 1.5129 34915TIP3 OH261318 11.877 6.747 11.899 0.1550 -0.6114 -0.1167 34915TIP3 H161319 11.906 6.838 11.911 1.3967 -0.7109 -1.8516 34915TIP3 H261320 11.894 6.705 11.983 1.6258 0.2753 0.0748 34916TIP3 OH261321 8.480 8.599 10.455 -0.0303 -0.5833 0.6508 34916TIP3 H161322 8.570 8.571 10.470 0.0205 -0.4553 0.5841 34916TIP3 H261323 8.474 8.685 10.496 0.5754 0.5244 -1.4292 34917TIP3 OH261324 11.377 7.103 10.616 -0.3267 0.4642 -0.0977 34917TIP3 H161325 11.320 7.102 10.540 -1.2772 -0.5514 0.5989 34917TIP3 H261326 11.460 7.066 10.586 -0.6642 0.1592 -0.6459 34918TIP3 OH261327 6.444 10.430 9.378 -0.1653 0.2303 -0.7235 34918TIP3 H161328 6.431 10.496 9.446 0.0695 -1.6195 1.2212 34918TIP3 H261329 6.517 10.463 9.326 0.5647 1.0716 0.7827 34919TIP3 OH261330 2.409 6.832 4.406 -0.8644 -0.5323 0.4920 34919TIP3 H161331 2.464 6.774 4.459 -0.9532 -1.0430 0.0249 34919TIP3 H261332 2.471 6.894 4.366 -0.8022 -0.0953 1.2391 34920TIP3 OH261333 4.452 11.194 11.922 0.2232 0.1046 -0.0411 34920TIP3 H161334 4.501 11.114 11.904 -1.9421 -1.0511 -1.1773 34920TIP3 H261335 4.481 11.256 11.855 0.0476 -0.6013 -0.7809 34921TIP3 OH261336 7.606 0.262 10.320 -0.0431 -0.2261 -0.4084 34921TIP3 H161337 7.657 0.322 10.267 0.2491 0.8628 1.0408 34921TIP3 H261338 7.639 0.175 10.297 -0.1286 0.1714 -2.1709 34922TIP3 OH261339 10.434 1.008 11.636 -0.1795 0.0068 0.2126 34922TIP3 H161340 10.375 1.061 11.690 0.1984 1.3174 -0.5973 34922TIP3 H261341 10.518 1.053 11.640 -0.2435 0.4110 -1.7677 34923TIP3 OH261342 10.386 2.276 11.956 0.0580 -0.4592 0.4239 34923TIP3 H161343 10.401 2.312 12.044 -1.0476 -0.0597 0.4641 34923TIP3 H261344 10.304 2.316 11.928 -0.6040 -2.0821 -0.0151 34924TIP3 OH261345 1.695 6.836 3.655 0.0396 -0.4338 0.2032 34924TIP3 H161346 1.616 6.810 3.608 0.6492 1.2313 -1.9622 34924TIP3 H261347 1.767 6.809 3.598 0.9931 -0.8038 1.5316 34925TIP3 OH261348 7.661 6.327 10.791 0.4312 -0.4372 0.3531 34925TIP3 H161349 7.580 6.372 10.814 0.1788 -1.5863 1.9066 34925TIP3 H261350 7.722 6.397 10.769 -0.1786 0.6437 1.9091 34926TIP3 OH261351 7.964 0.922 10.030 -0.4659 0.5080 -0.3298 34926TIP3 H161352 7.873 0.945 10.049 -0.6594 0.6746 -1.4076 34926TIP3 H261353 7.963 0.895 9.938 0.4894 0.0563 -0.2123 34927TIP3 OH261354 10.945 11.453 11.993 -0.3269 -0.1162 0.4089 34927TIP3 H161355 10.883 11.385 11.965 -0.2948 -0.1447 0.4072 34927TIP3 H261356 11.030 11.410 11.987 -0.1062 0.4816 -1.3882 34928TIP3 OH261357 6.271 9.057 10.411 -0.0334 0.0822 -0.0867 34928TIP3 H161358 6.327 9.101 10.475 -1.1404 1.1398 0.2005 34928TIP3 H261359 6.221 9.128 10.370 0.0109 -0.6708 -1.4939 34929TIP3 OH261360 10.639 3.259 11.575 -0.2288 0.0227 0.1015 34929TIP3 H161361 10.688 3.187 11.535 -1.7696 -0.2870 -1.3534 34929TIP3 H261362 10.658 3.253 11.669 0.8475 -1.3406 -0.1843 34930TIP3 OH261363 6.027 11.254 9.156 -0.0753 -0.2311 -0.3498 34930TIP3 H161364 5.994 11.236 9.068 0.4582 1.3613 -0.9275 34930TIP3 H261365 6.109 11.300 9.142 0.4885 -0.7594 1.0142 34931TIP3 OH261366 2.279 11.124 1.689 -0.5388 -0.1350 -0.2576 34931TIP3 H161367 2.330 11.165 1.758 1.9748 -2.0723 -0.8173 34931TIP3 H261368 2.250 11.196 1.633 0.6781 1.1209 0.7023 34932TIP3 OH261369 2.816 8.317 3.324 -1.0145 -0.6342 0.2972 34932TIP3 H161370 2.734 8.280 3.357 -1.6993 0.1210 -0.4973 34932TIP3 H261371 2.800 8.330 3.230 -0.9280 1.9420 0.5765 34933TIP3 OH261372 10.781 8.997 1.237 -0.3616 0.3186 -0.1016 34933TIP3 H161373 10.867 8.965 1.265 -0.5358 0.1973 0.3064 34933TIP3 H261374 10.719 8.936 1.278 -0.6439 0.4679 -0.3073 34934TIP3 OH261375 3.774 0.354 2.231 -0.5601 0.0325 -0.1918 34934TIP3 H161376 3.701 0.332 2.173 0.0945 -2.1695 -0.2912 34934TIP3 H261377 3.809 0.269 2.258 -0.0799 1.0018 2.4982 34935TIP3 OH261378 0.829 2.061 11.870 0.0561 0.4132 -0.0606 34935TIP3 H161379 0.792 2.149 11.857 -1.1150 -0.2589 -1.6377 34935TIP3 H261380 0.921 2.071 11.843 -0.5516 0.7623 -2.2601 34936TIP3 OH261381 9.672 11.744 2.005 0.0749 -0.0966 -0.0030 34936TIP3 H161382 9.588 11.704 1.981 -0.3894 1.0104 -0.2662 34936TIP3 H261383 9.688 11.809 1.937 0.5580 0.5321 0.6973 34937TIP3 OH261384 11.133 11.601 9.108 -0.0091 0.0692 0.4339 34937TIP3 H161385 11.110 11.618 9.017 -1.3466 0.0056 0.7370 34937TIP3 H261386 11.184 11.520 9.105 -0.5763 -0.2761 -0.1960 34938TIP3 OH261387 11.520 4.538 10.150 -0.4763 -0.1287 -1.0772 34938TIP3 H161388 11.515 4.604 10.218 0.3822 -1.4552 0.3344 34938TIP3 H261389 11.571 4.579 10.080 -1.2799 1.2126 -0.9161 34939TIP3 OH261390 3.460 8.301 2.461 0.0139 -0.0353 -0.2029 34939TIP3 H161391 3.399 8.227 2.454 1.1804 -0.9804 -0.5909 34939TIP3 H261392 3.524 8.286 2.392 1.6534 0.0183 1.2372 34940TIP3 OH261393 9.778 9.079 4.444 -0.0289 -0.2387 0.0441 34940TIP3 H161394 9.806 9.154 4.496 -0.3441 0.9802 -1.4862 34940TIP3 H261395 9.742 9.018 4.508 1.5718 0.2550 1.4919 34941TIP3 OH261396 2.144 10.096 3.341 0.7352 -0.4058 -0.1082 34941TIP3 H161397 2.190 10.179 3.323 -0.9884 0.1031 -2.7771 34941TIP3 H261398 2.109 10.070 3.256 1.4694 -4.1188 0.5670 34942TIP3 OH261399 4.695 9.992 11.996 0.0422 -0.1497 0.1113 34942TIP3 H161400 4.662 10.053 11.930 -0.3938 -0.5279 -0.0259 34942TIP3 H261401 4.632 9.998 12.068 0.8371 0.6982 0.7483 34943TIP3 OH261402 9.327 9.915 2.143 -0.3203 -0.6977 0.6797 34943TIP3 H161403 9.263 9.977 2.109 1.7256 2.2893 1.8024 34943TIP3 H261404 9.331 9.845 2.077 -1.5683 1.1971 -1.5477 34944TIP3 OH261405 10.922 2.760 3.785 -0.4440 0.6377 -0.1853 34944TIP3 H161406 10.993 2.754 3.849 -0.9963 1.5982 0.5518 34944TIP3 H261407 10.925 2.676 3.738 0.4374 0.2007 0.6044 34945TIP3 OH261408 11.192 0.484 0.640 0.6795 0.0227 0.0475 34945TIP3 H161409 11.118 0.469 0.581 1.5673 -0.1738 -1.0440 34945TIP3 H261410 11.265 0.436 0.601 1.0711 -0.9153 1.8305 34946TIP3 OH261411 11.158 7.562 3.109 -0.3363 0.0601 0.7955 34946TIP3 H161412 11.207 7.630 3.063 0.1205 -0.7898 -0.0019 34946TIP3 H261413 11.092 7.610 3.159 0.2213 1.1110 0.5547 34947TIP3 OH261414 6.973 0.749 8.265 0.4383 0.7098 -0.0017 34947TIP3 H161415 7.045 0.809 8.246 -1.5382 2.9682 -0.9268 34947TIP3 H261416 6.939 0.725 8.178 1.1820 -1.9107 0.3299 34948TIP3 OH261417 8.283 8.452 10.603 -0.5794 0.6048 -0.1430 34948TIP3 H161418 8.345 8.524 10.591 2.0099 -1.5330 -0.5472 34948TIP3 H261419 8.322 8.399 10.673 -1.5346 -1.2408 -0.9460 34949TIP3 OH261420 8.095 6.919 12.002 0.5925 -0.1523 0.4485 34949TIP3 H161421 8.010 6.960 12.017 0.8163 1.3797 -1.9512 34949TIP3 H261422 8.095 6.842 12.059 -1.7956 0.5755 1.5642 34950TIP3 OH261423 0.169 11.529 8.932 -0.5014 0.7440 -0.5220 34950TIP3 H161424 0.117 11.506 9.009 0.2343 0.0355 -0.2197 34950TIP3 H261425 0.202 11.617 8.950 0.3167 0.2813 0.3516 34951TIP3 OH261426 8.772 9.710 8.747 -0.0515 -0.5085 -0.0434 34951TIP3 H161427 8.867 9.718 8.738 -0.3101 0.5584 -2.6288 34951TIP3 H261428 8.749 9.770 8.818 1.2202 -0.9572 0.7645 34952TIP3 OH261429 10.752 8.141 11.567 -0.0750 -0.5646 0.0062 34952TIP3 H161430 10.659 8.134 11.543 -0.2351 -0.7955 0.6762 34952TIP3 H261431 10.779 8.050 11.581 0.4491 -0.5559 -0.9071 34953TIP3 OH261432 9.557 9.707 4.643 -0.2838 0.2219 0.2198 34953TIP3 H161433 9.608 9.629 4.661 -0.3736 -0.0265 -0.5650 34953TIP3 H261434 9.495 9.713 4.715 0.5348 0.2704 0.9359 34954TIP3 OH261435 8.944 5.635 11.846 -0.6805 0.0314 -0.5697 34954TIP3 H161436 8.943 5.622 11.940 1.6479 -3.5511 -0.8390 34954TIP3 H261437 8.855 5.611 11.817 -0.5276 -2.0160 0.4947 34955TIP3 OH261438 8.795 6.679 12.337 1.1787 0.0987 0.1078 34955TIP3 H161439 8.844 6.637 12.266 -1.8566 -3.5747 -0.1064 34955TIP3 H261440 8.822 6.632 12.415 0.2584 0.1309 0.4539 34956TIP3 OH261441 10.863 6.162 4.844 -0.0664 0.3462 -0.3190 34956TIP3 H161442 10.854 6.248 4.885 -2.0206 1.1943 -2.2747 34956TIP3 H261443 10.793 6.110 4.883 0.6945 -0.1610 0.3824 34957TIP3 OH261444 5.660 5.966 2.367 0.0799 0.0916 0.2899 34957TIP3 H161445 5.748 5.935 2.344 -0.7649 -2.0710 -0.2993 34957TIP3 H261446 5.612 5.965 2.284 -0.9277 -0.3009 0.8612 34958TIP3 OH261447 2.748 4.426 12.372 -0.2771 0.5511 -0.2791 34958TIP3 H161448 2.740 4.335 12.345 1.0490 -0.2050 1.5860 34958TIP3 H261449 2.805 4.466 12.306 0.8308 -0.5595 -0.0495 34959TIP3 OH261450 11.366 4.693 9.834 -0.0003 0.2469 -0.2989 34959TIP3 H161451 11.428 4.622 9.815 -0.9276 -0.4664 -0.7425 34959TIP3 H261452 11.297 4.651 9.885 -1.9698 0.1386 -2.8576 34960TIP3 OH261453 9.186 1.790 10.325 0.2566 -0.4753 -0.0803 34960TIP3 H161454 9.113 1.733 10.346 -0.4229 -0.0286 -1.1180 34960TIP3 H261455 9.145 1.872 10.296 1.1588 -0.2050 -0.6514 34961TIP3 OH261456 9.993 11.308 0.763 -0.1459 0.2193 -0.0909 34961TIP3 H161457 10.018 11.227 0.718 0.5700 -0.0741 0.8068 34961TIP3 H261458 9.949 11.279 0.842 -0.1074 0.7088 0.1132 34962TIP3 OH261459 5.277 6.845 9.516 0.0495 0.7833 0.1850 34962TIP3 H161460 5.245 6.802 9.437 2.6494 0.2555 -0.6685 34962TIP3 H261461 5.324 6.922 9.485 -0.5211 1.6527 1.3839 34963TIP3 OH261462 2.784 11.651 4.458 0.2672 -0.3670 0.1658 34963TIP3 H161463 2.748 11.613 4.538 -0.3481 1.6710 0.9372 34963TIP3 H261464 2.731 11.614 4.387 -0.8021 -0.3647 0.9445 34964TIP3 OH261465 11.060 6.424 8.919 -0.3425 -0.7363 0.3059 34964TIP3 H161466 11.146 6.463 8.935 -0.2954 -0.0590 -1.4230 34964TIP3 H261467 11.036 6.384 9.003 0.6768 0.9606 1.4631 34965TIP3 OH261468 2.425 6.482 9.385 0.5350 -0.6382 -0.1467 34965TIP3 H161469 2.491 6.437 9.333 -0.0432 -1.6996 -0.0084 34965TIP3 H261470 2.342 6.444 9.356 -0.2596 2.0436 -1.7204 34966TIP3 OH261471 9.866 4.989 10.320 -0.5781 0.5418 0.0016 34966TIP3 H161472 9.900 5.054 10.258 -1.9976 1.5920 0.2566 34966TIP3 H261473 9.930 4.989 10.391 0.2970 0.4193 -0.7569 34967TIP3 OH261474 8.797 2.907 12.734 0.5648 -0.1552 0.0125 34967TIP3 H161475 8.734 2.943 12.671 -1.1888 -2.2989 0.4263 34967TIP3 H261476 8.774 2.950 12.817 0.2971 -0.1952 -0.0384 34968TIP3 OH261477 2.061 5.789 9.451 -0.1827 0.1515 0.4356 34968TIP3 H161478 2.088 5.708 9.408 0.4934 0.8456 -0.4900 34968TIP3 H261479 2.120 5.856 9.416 1.1475 0.6072 3.2411 34969TIP3 OH261480 3.770 10.370 1.044 0.2424 0.2819 -0.0490 34969TIP3 H161481 3.714 10.354 1.120 0.6085 0.8143 0.3372 34969TIP3 H261482 3.858 10.380 1.080 0.2870 1.4280 -0.4539 34970TIP3 OH261483 7.310 1.082 10.184 0.1873 -0.0894 -0.3598 34970TIP3 H161484 7.306 1.041 10.271 -0.5050 -0.3941 -0.5351 34970TIP3 H261485 7.288 1.012 10.123 -2.1153 0.7649 -0.5964 34971TIP3 OH261486 2.139 7.515 12.357 -0.0847 -0.0170 0.6062 34971TIP3 H161487 2.109 7.562 12.280 0.8679 0.7044 0.6462 34971TIP3 H261488 2.126 7.576 12.429 0.7497 0.0355 0.7282 34972TIP3 OH261489 3.681 5.382 12.413 0.1776 0.5393 0.2720 34972TIP3 H161490 3.696 5.402 12.321 -0.7658 0.4022 0.0774 34972TIP3 H261491 3.601 5.330 12.414 1.5834 -1.7992 0.9067 34973TIP3 OH261492 10.702 10.032 9.183 -0.0113 0.5205 0.2367 34973TIP3 H161493 10.710 10.098 9.252 -1.7214 0.7645 0.2281 34973TIP3 H261494 10.774 9.971 9.200 1.5247 2.2815 0.3354 34974TIP3 OH261495 11.243 3.248 1.169 0.4575 0.0782 0.1469 34974TIP3 H161496 11.167 3.238 1.112 -0.6214 -0.9477 1.6890 34974TIP3 H261497 11.297 3.171 1.152 0.3284 -0.0349 0.2547 34975TIP3 OH261498 5.219 6.260 2.164 0.3409 0.2719 0.2719 34975TIP3 H161499 5.207 6.267 2.259 1.5140 -1.3022 0.5805 34975TIP3 H261500 5.143 6.211 2.134 0.3141 0.1646 0.5098 34976TIP3 OH261501 8.894 1.428 9.169 0.4000 -0.5155 0.6512 34976TIP3 H161502 8.883 1.520 9.143 1.8218 -1.2612 -3.3275 34976TIP3 H261503 8.818 1.383 9.130 2.2964 -1.6169 -2.1077 34977TIP3 OH261504 9.873 7.841 10.978 -0.7286 -0.0342 0.3751 34977TIP3 H161505 9.863 7.749 10.952 -1.0510 0.2990 -0.6951 34977TIP3 H261506 9.828 7.891 10.910 0.1505 0.9662 0.5007 34978TIP3 OH261507 8.446 2.194 1.275 -0.0657 -0.7067 0.6062 34978TIP3 H161508 8.426 2.113 1.321 0.3403 -0.6604 0.8649 34978TIP3 H261509 8.486 2.250 1.341 -0.7120 -0.1386 0.5328 34979TIP3 OH261510 11.340 1.790 9.784 -0.0340 -0.0586 -0.2118 34979TIP3 H161511 11.255 1.814 9.748 0.0465 0.0364 -0.3424 34979TIP3 H261512 11.367 1.867 9.835 0.2452 0.1502 -0.6676 34980TIP3 OH261513 7.844 5.640 10.528 0.5248 0.5180 -0.4240 34980TIP3 H161514 7.865 5.669 10.616 -4.2635 -0.5177 1.4008 34980TIP3 H261515 7.846 5.544 10.533 -0.3329 0.4385 -1.2227 34981TIP3 OH261516 1.622 9.012 12.531 0.1024 0.0090 -0.2313 34981TIP3 H161517 1.684 8.939 12.535 -0.7229 -0.7525 -1.0086 34981TIP3 H261518 1.659 9.077 12.591 1.7946 -0.3057 -0.8705 34982TIP3 OH261519 6.045 9.063 9.275 -0.3059 -0.1972 0.7518 34982TIP3 H161520 5.953 9.039 9.263 -0.1441 -0.5460 0.1755 34982TIP3 H261521 6.090 9.020 9.203 -0.0037 1.9692 -0.4296 34983TIP3 OH261522 1.531 4.158 10.687 0.4364 0.6475 0.2355 34983TIP3 H161523 1.608 4.143 10.632 0.3928 0.7079 0.1576 34983TIP3 H261524 1.521 4.077 10.738 1.9708 1.4889 2.0069 34984TIP3 OH261525 4.296 3.558 1.022 -0.1890 0.2003 0.6734 34984TIP3 H161526 4.275 3.638 1.070 -0.1442 1.4339 -1.2185 34984TIP3 H261527 4.226 3.497 1.044 -1.8877 1.7878 -0.0715 34985TIP3 OH261528 0.819 3.816 1.873 -0.4172 -0.5057 -0.3460 34985TIP3 H161529 0.841 3.907 1.855 -0.1961 -0.1023 1.6871 34985TIP3 H261530 0.737 3.820 1.922 0.1513 -1.2816 0.7390 34986TIP3 OH261531 8.992 9.549 9.253 -0.1638 -0.8240 -0.3547 34986TIP3 H161532 9.070 9.518 9.300 0.0506 -0.4002 -0.4171 34986TIP3 H261533 9.004 9.644 9.249 -0.0418 -0.8812 -1.5120 34987TIP3 OH261534 7.229 11.863 0.072 0.0884 -0.0108 -0.2224 34987TIP3 H161535 7.222 11.767 0.071 -0.3453 -0.0514 1.8846 34987TIP3 H261536 7.321 11.880 0.050 -0.4509 -0.6849 -3.6021 34988TIP3 OH261537 11.590 8.540 9.185 0.3757 -0.5342 -0.1722 34988TIP3 H161538 11.577 8.528 9.091 0.7728 2.8101 -0.7902 34988TIP3 H261539 11.685 8.538 9.196 0.3399 -0.6761 0.0988 34989TIP3 OH261540 3.463 3.357 1.774 0.2049 -1.1400 -0.4542 34989TIP3 H161541 3.474 3.425 1.840 0.5024 -1.3630 -0.2716 34989TIP3 H261542 3.490 3.276 1.817 0.0978 -1.3369 -0.7490 34990TIP3 OH261543 10.694 1.601 11.096 0.2778 -0.4103 0.2665 34990TIP3 H161544 10.651 1.686 11.092 -0.8161 -0.9238 0.6109 34990TIP3 H261545 10.758 1.603 11.025 0.3033 0.7126 0.3076 34991TIP3 OH261546 8.486 10.683 10.539 0.4140 0.7243 0.8271 34991TIP3 H161547 8.563 10.724 10.578 2.6147 -2.7196 0.4824 34991TIP3 H261548 8.518 10.601 10.503 -2.8085 0.6720 -2.4468 34992TIP3 OH261549 6.700 4.763 3.191 0.2280 -0.4218 -0.3780 34992TIP3 H161550 6.765 4.728 3.130 0.2444 -0.1527 -0.5166 34992TIP3 H261551 6.631 4.799 3.136 1.1762 1.6551 -0.3347 34993TIP3 OH261552 7.103 0.648 9.845 0.6575 0.8575 0.6883 34993TIP3 H161553 7.037 0.606 9.900 -0.6066 -0.6903 -1.7943 34993TIP3 H261554 7.067 0.733 9.823 -1.0317 -0.2823 -1.2944 34994TIP3 OH261555 2.788 9.999 1.783 0.4803 0.5317 -0.0098 34994TIP3 H161556 2.745 9.955 1.710 -1.3253 2.0778 0.0679 34994TIP3 H261557 2.770 10.092 1.771 -1.0232 0.7844 3.0199 34995TIP3 OH261558 8.957 8.572 9.220 0.7054 -0.4317 -0.0527 34995TIP3 H161559 8.898 8.548 9.291 0.9158 -2.7964 -0.5906 34995TIP3 H261560 9.034 8.517 9.233 1.7063 0.7298 -0.8452 34996TIP3 OH261561 6.203 0.672 10.145 -0.0854 0.5947 0.2903 34996TIP3 H161562 6.114 0.663 10.111 0.4723 -1.8387 -0.7707 34996TIP3 H261563 6.258 0.628 10.080 1.4387 -1.3194 2.6635 34997TIP3 OH261564 10.392 0.093 3.512 -0.3294 0.5524 0.1422 34997TIP3 H161565 10.301 0.064 3.510 0.2870 -1.4717 -1.3634 34997TIP3 H261566 10.432 0.042 3.582 0.0189 0.2106 -0.3043 34998TIP3 OH261567 1.204 1.201 10.843 -0.1233 0.3047 -0.0860 34998TIP3 H161568 1.215 1.106 10.836 1.9319 0.3567 1.5107 34998TIP3 H261569 1.153 1.213 10.923 -2.2797 0.5466 -1.4045 34999TIP3 OH261570 1.644 7.575 9.095 0.0775 0.2160 0.1222 34999TIP3 H161571 1.566 7.521 9.109 0.0180 0.5248 1.1139 34999TIP3 H261572 1.713 7.513 9.072 -0.5890 0.0035 -1.4074 35000TIP3 OH261573 11.899 4.197 11.743 -0.3268 -0.6332 -0.1423 35000TIP3 H161574 11.961 4.261 11.707 -0.4194 -0.1155 0.5862 35000TIP3 H261575 11.849 4.247 11.807 0.1953 -1.6406 1.0882 35001TIP3 OH261576 2.764 8.506 4.272 0.1450 0.0717 -0.6331 35001TIP3 H161577 2.749 8.580 4.214 1.4397 -0.1348 -1.2729 35001TIP3 H261578 2.689 8.505 4.331 -0.2997 1.3718 -1.1600 35002TIP3 OH261579 9.282 10.722 3.945 0.0336 -0.2296 0.5791 35002TIP3 H161580 9.306 10.755 4.032 -0.4529 -0.2344 0.7147 35002TIP3 H261581 9.215 10.782 3.914 1.1258 0.5642 -0.3651 35003TIP3 OH261582 4.732 5.630 0.923 0.0421 -0.1342 0.1308 35003TIP3 H161583 4.678 5.565 0.878 -0.2374 -0.0713 0.3735 35003TIP3 H261584 4.806 5.644 0.864 0.3630 -1.0350 0.2956 35004TIP3 OH261585 1.832 10.746 1.462 0.1376 0.8013 0.5043 35004TIP3 H161586 1.787 10.830 1.455 1.1307 1.2806 -0.3827 35004TIP3 H261587 1.826 10.708 1.374 -0.6176 -0.2393 0.9820 35005TIP3 OH261588 11.164 8.249 2.380 -0.1574 0.1709 0.1056 35005TIP3 H161589 11.115 8.290 2.450 -1.0054 0.6483 -0.7406 35005TIP3 H261590 11.134 8.158 2.380 1.6468 -0.4976 1.9121 35006TIP3 OH261591 3.686 10.175 10.420 0.0343 0.3937 -0.4690 35006TIP3 H161592 3.599 10.137 10.412 0.2582 0.2502 -2.8545 35006TIP3 H261593 3.745 10.100 10.423 0.1616 0.5077 -0.0311 35007TIP3 OH261594 2.466 7.887 10.632 0.1170 -0.1166 -0.6341 35007TIP3 H161595 2.488 7.802 10.593 -0.1321 0.8023 -2.9132 35007TIP3 H261596 2.519 7.950 10.584 -1.6237 1.2955 -0.7917 35008TIP3 OH261597 7.583 2.521 1.789 0.3251 -0.3429 -0.2714 35008TIP3 H161598 7.605 2.550 1.877 -0.1907 3.1425 -1.1239 35008TIP3 H261599 7.488 2.529 1.784 0.4948 1.7342 -1.6929 35009TIP3 OH261600 7.265 1.844 1.712 -0.6906 -0.2057 0.1852 35009TIP3 H161601 7.271 1.776 1.645 -0.1895 0.6775 -0.7091 35009TIP3 H261602 7.171 1.855 1.727 -0.7709 -1.0818 0.3353 35010TIP3 OH261603 0.290 4.528 3.554 -0.1397 -0.3964 -0.3358 35010TIP3 H161604 0.383 4.508 3.543 0.5594 2.2427 0.1185 35010TIP3 H261605 0.277 4.528 3.649 -0.4517 -0.1087 -0.3803 35011TIP3 OH261606 7.839 3.208 12.216 -0.8972 -0.2229 -0.6652 35011TIP3 H161607 7.792 3.244 12.292 2.6529 0.9281 1.2420 35011TIP3 H261608 7.849 3.115 12.237 -0.8775 -0.1264 -0.2169 35012TIP3 OH261609 11.329 6.069 9.080 0.5197 -0.2041 -0.2260 35012TIP3 H161610 11.418 6.060 9.045 -0.2683 0.4714 -2.5917 35012TIP3 H261611 11.273 6.035 9.011 -1.1441 0.7582 0.5902 35013TIP3 OH261612 3.100 9.956 10.618 -0.7569 0.6898 -0.3289 35013TIP3 H161613 3.090 9.914 10.532 1.7467 0.5094 -0.6129 35013TIP3 H261614 3.123 10.047 10.598 -0.0472 0.6184 0.1298 35014TIP3 OH261615 7.409 4.841 12.699 -0.5425 0.0160 -0.2830 35014TIP3 H161616 7.502 4.835 12.676 -0.7561 -0.5367 -1.0645 35014TIP3 H261617 7.387 4.933 12.683 0.0790 0.3744 0.8162 35015TIP3 OH261618 6.692 9.140 11.024 0.2658 0.1330 0.4258 35015TIP3 H161619 6.767 9.155 10.967 0.4723 -0.5628 0.5108 35015TIP3 H261620 6.624 9.104 10.966 -0.6705 2.4854 -0.0388 35016TIP3 OH261621 9.456 2.134 11.844 0.4923 0.1301 0.4164 35016TIP3 H161622 9.378 2.096 11.803 -0.5467 3.0375 -0.6260 35016TIP3 H261623 9.529 2.102 11.792 -0.2999 -0.3785 -0.4220 35017TIP3 OH261624 8.519 11.263 11.236 0.1583 -0.6610 -0.8142 35017TIP3 H161625 8.520 11.308 11.151 0.1868 0.6380 -0.1512 35017TIP3 H261626 8.604 11.220 11.241 0.6221 0.2121 -0.9677 35018TIP3 OH261627 10.052 5.130 9.519 0.2861 0.0998 -0.3134 35018TIP3 H161628 10.071 5.219 9.547 0.7603 0.2527 -1.0984 35018TIP3 H261629 10.082 5.075 9.592 0.1925 0.5584 0.0757 35019TIP3 OH261630 7.868 5.759 11.054 0.4352 -0.3623 -0.0644 35019TIP3 H161631 7.821 5.675 11.063 1.3689 -0.7855 1.0961 35019TIP3 H261632 7.819 5.806 10.986 -1.3732 -0.9840 0.7312 35020TIP3 OH261633 11.530 6.171 7.880 0.4699 -0.3727 0.1169 35020TIP3 H161634 11.579 6.205 7.954 2.0535 -2.3689 0.0607 35020TIP3 H261635 11.528 6.077 7.894 -0.2970 -0.6713 -1.7437 35021TIP3 OH261636 7.490 3.238 10.692 0.0466 -0.3565 -0.5894 35021TIP3 H161637 7.586 3.232 10.691 0.1531 0.9521 -0.9531 35021TIP3 H261638 7.464 3.229 10.600 0.1097 2.3100 -0.9508 35022TIP3 OH261639 10.936 7.028 9.922 0.2673 0.6202 0.5142 35022TIP3 H161640 11.009 7.045 9.982 -0.5809 1.0426 1.4668 35022TIP3 H261641 10.933 6.933 9.914 -0.2573 0.4758 2.0310 35023TIP3 OH261642 3.189 8.897 11.928 -0.1361 -0.5888 -0.3213 35023TIP3 H161643 3.201 8.808 11.896 -0.4145 0.1433 -2.6044 35023TIP3 H261644 3.189 8.952 11.849 0.4673 1.4914 1.0349 35024TIP3 OH261645 2.824 8.116 2.237 -0.2731 -0.6281 0.0794 35024TIP3 H161646 2.810 8.096 2.145 0.2300 -0.0751 -0.1283 35024TIP3 H261647 2.912 8.083 2.256 -0.7022 -1.5009 0.5920 35025TIP3 OH261648 9.844 4.699 4.761 -0.6745 0.2876 0.1588 35025TIP3 H161649 9.778 4.637 4.793 -0.4817 -0.6029 -1.1002 35025TIP3 H261650 9.794 4.760 4.706 -0.6458 0.3896 0.2462 35026TIP3 OH261651 3.247 1.267 2.112 -0.0634 0.6100 0.8250 35026TIP3 H161652 3.182 1.252 2.044 0.1901 0.4298 0.6177 35026TIP3 H261653 3.219 1.212 2.185 0.8948 -0.9886 0.0521 35027TIP3 OH261654 4.696 8.771 4.602 -0.1882 0.3644 -0.1851 35027TIP3 H161655 4.744 8.792 4.682 -1.3928 0.9740 0.4197 35027TIP3 H261656 4.694 8.676 4.598 0.3736 0.3367 0.2053 35028TIP3 OH261657 10.016 4.623 0.840 0.2559 -0.4172 -0.2045 35028TIP3 H161658 10.070 4.644 0.764 0.1240 -1.0527 -0.4923 35028TIP3 H261659 10.062 4.660 0.915 -0.5941 1.9654 -0.7818 35029TIP3 OH261660 2.262 3.079 9.312 -0.1540 -0.3935 -0.2537 35029TIP3 H161661 2.207 3.010 9.348 0.8112 -1.0751 -0.0389 35029TIP3 H261662 2.340 3.079 9.367 -0.5554 1.6025 0.4189 35030TIP3 OH261663 3.462 7.879 1.404 0.0858 -0.8208 0.4288 35030TIP3 H161664 3.392 7.877 1.469 -0.2883 -2.0782 0.0153 35030TIP3 H261665 3.476 7.788 1.381 -0.3304 -0.3699 -1.8385 35031TIP3 OH261666 7.632 6.312 0.915 -0.2067 -0.2707 -0.1516 35031TIP3 H161667 7.639 6.287 1.007 -0.2147 -0.7107 -0.2720 35031TIP3 H261668 7.537 6.317 0.898 -0.2847 2.5476 0.6080 35032TIP3 OH261669 4.564 6.018 2.206 -0.2996 0.0561 0.4972 35032TIP3 H161670 4.587 5.945 2.148 -2.8159 -0.3511 -0.1279 35032TIP3 H261671 4.503 6.071 2.155 -0.9022 0.9000 2.0117 35033TIP3 OH261672 5.295 4.290 2.512 -0.0116 -0.8111 -0.3001 35033TIP3 H161673 5.287 4.316 2.603 -0.7629 -2.4806 0.1540 35033TIP3 H261674 5.384 4.255 2.505 -0.5457 -2.3446 0.2831 35034TIP3 OH261675 7.742 0.581 0.317 0.5291 0.0718 0.3866 35034TIP3 H161676 7.697 0.499 0.297 2.1338 -0.7480 -0.0692 35034TIP3 H261677 7.818 0.554 0.369 0.9318 1.3119 0.4652 35035TIP3 OH261678 2.000 1.282 12.281 0.3554 -0.3815 0.6830 35035TIP3 H161679 1.937 1.313 12.346 -1.0933 -2.0162 0.1519 35035TIP3 H261680 1.946 1.251 12.208 1.8215 -0.9390 -0.2202 35036TIP3 OH261681 10.710 7.164 11.843 0.0444 -0.1168 -0.0971 35036TIP3 H161682 10.765 7.236 11.814 0.6731 -0.2134 0.8172 35036TIP3 H261683 10.694 7.113 11.764 0.9388 0.1378 -0.4567 35037TIP3 OH261684 7.910 8.830 2.605 -0.3551 0.6514 -0.1196 35037TIP3 H161685 7.924 8.735 2.607 -0.5458 0.6142 -0.5951 35037TIP3 H261686 7.928 8.858 2.695 1.3088 0.3994 -0.3463 35038TIP3 OH261687 8.919 7.050 0.094 0.4234 -0.5742 0.0462 35038TIP3 H161688 9.009 7.035 0.123 0.8573 -0.7782 -1.3127 35038TIP3 H261689 8.922 7.032 -0.000 -0.8320 0.3275 -0.1818 35039TIP3 OH261690 11.199 3.135 9.869 0.0376 -0.3872 0.2612 35039TIP3 H161691 11.171 3.121 9.778 1.0777 -1.5792 0.0840 35039TIP3 H261692 11.214 3.047 9.903 -0.8772 0.0159 1.7926 35040TIP3 OH261693 10.686 2.374 11.036 0.3676 0.4431 -0.4760 35040TIP3 H161694 10.742 2.297 11.049 -0.9981 -0.9295 -2.1360 35040TIP3 H261695 10.641 2.357 10.953 -1.7450 1.9298 0.2713 35041TIP3 OH261696 2.667 1.234 10.363 -0.2339 0.1252 0.2472 35041TIP3 H161697 2.705 1.250 10.449 0.0818 -0.2235 0.1757 35041TIP3 H261698 2.629 1.146 10.370 -1.5630 0.6943 0.5049 35042TIP3 OH261699 8.426 4.614 11.283 -0.0043 0.2469 0.0641 35042TIP3 H161700 8.459 4.543 11.226 -0.6918 0.4139 -0.5548 35042TIP3 H261701 8.420 4.690 11.225 3.0295 1.5430 1.2212 35043TIP3 OH261702 1.417 3.895 9.903 -0.2114 0.2507 -0.0215 35043TIP3 H161703 1.415 3.912 9.809 -0.7346 -0.7719 -0.2079 35043TIP3 H261704 1.491 3.947 9.935 0.0843 0.4699 -1.0196 35044TIP3 OH261705 11.152 8.914 8.993 -0.5191 0.3286 0.0793 35044TIP3 H161706 11.175 8.985 9.053 -1.1261 0.0146 0.6848 35044TIP3 H261707 11.099 8.854 9.045 1.0659 -1.2688 -0.0298 35045TIP3 OH261708 7.828 3.924 11.240 -0.3999 -0.1813 0.9499 35045TIP3 H161709 7.812 3.952 11.150 -0.2591 1.4188 1.4065 35045TIP3 H261710 7.741 3.917 11.279 -0.4663 -0.9486 0.6993 35046TIP3 OH261711 3.509 4.434 11.990 -0.2523 -0.3418 0.5577 35046TIP3 H161712 3.536 4.368 12.054 1.0192 1.2867 1.7952 35046TIP3 H261713 3.571 4.424 11.918 0.5204 0.0750 1.1494 35047TIP3 OH261714 11.577 3.339 10.151 -0.2705 -0.2641 0.1478 35047TIP3 H161715 11.500 3.288 10.125 1.1400 -1.4972 -1.9320 35047TIP3 H261716 11.627 3.280 10.207 -0.4214 0.2555 0.8532 35048TIP3 OH261717 3.403 4.891 11.552 0.3046 -0.3706 0.4814 35048TIP3 H161718 3.485 4.941 11.553 0.4383 -0.5399 -0.8429 35048TIP3 H261719 3.374 4.892 11.644 0.1671 2.3446 0.4971 35049TIP3 OH261720 5.449 8.282 3.472 -0.6212 -0.7949 0.0559 35049TIP3 H161721 5.542 8.300 3.488 -0.2576 -2.2000 -0.3718 35049TIP3 H261722 5.412 8.368 3.450 0.6581 -0.2758 -0.1695 35050TIP3 OH261723 1.552 11.626 12.512 -0.0563 0.3326 -0.2452 35050TIP3 H161724 1.558 11.532 12.493 1.9454 0.8506 -2.7733 35050TIP3 H261725 1.643 11.654 12.523 -0.5925 2.0347 0.1503 35051TIP3 OH261726 11.585 10.097 10.504 0.2985 -0.1324 0.1973 35051TIP3 H161727 11.664 10.072 10.457 -0.1710 -1.1907 -0.0536 35051TIP3 H261728 11.617 10.136 10.586 1.0938 0.7588 -0.5162 35052TIP3 OH261729 2.122 1.242 8.285 -0.5363 -0.1382 -0.4154 35052TIP3 H161730 2.097 1.333 8.271 0.7038 0.2942 0.1017 35052TIP3 H261731 2.188 1.224 8.219 -2.2015 -1.3253 -1.8654 35053TIP3 OH261732 2.322 5.776 11.337 -0.2218 -0.1112 0.0634 35053TIP3 H161733 2.317 5.858 11.387 -1.6476 -0.4943 0.5742 35053TIP3 H261734 2.248 5.779 11.277 -1.3289 -1.7508 1.2564 35054TIP3 OH261735 1.987 11.398 1.183 -0.1311 -0.1084 -0.3246 35054TIP3 H161736 1.940 11.411 1.101 -0.8916 0.2765 0.1568 35054TIP3 H261737 2.049 11.471 1.188 -1.2422 0.8340 0.2166 35055TIP3 OH261738 4.862 8.367 1.711 0.7273 0.0816 0.6166 35055TIP3 H161739 4.870 8.459 1.737 1.4490 -0.0534 0.8947 35055TIP3 H261740 4.906 8.318 1.781 1.1355 -0.4120 0.0278 35056TIP3 OH261741 9.802 6.950 2.195 0.3077 0.1326 0.1097 35056TIP3 H161742 9.796 6.862 2.157 1.3691 0.4601 -0.9019 35056TIP3 H261743 9.886 6.984 2.163 -0.3511 1.7396 -0.0188 35057TIP3 OH261744 6.937 1.076 12.202 0.0782 -0.6957 0.7587 35057TIP3 H161745 6.889 1.038 12.128 -1.2254 -0.0465 1.2363 35057TIP3 H261746 6.946 1.168 12.179 0.8819 -0.7597 0.8030 35058TIP3 OH261747 1.247 8.032 3.303 -0.3187 0.8086 -0.2717 35058TIP3 H161748 1.159 7.996 3.291 -0.4037 0.3157 1.5165 35058TIP3 H261749 1.294 8.007 3.224 -1.5354 0.3186 -0.8731 35059TIP3 OH261750 8.545 0.884 3.039 0.1601 0.1154 1.0505 35059TIP3 H161751 8.634 0.896 3.071 0.3552 -0.8401 0.9085 35059TIP3 H261752 8.513 0.973 3.022 1.2037 0.4519 0.7706 35060TIP3 OH261753 7.433 3.701 9.899 -0.0949 0.1563 -0.0530 35060TIP3 H161754 7.402 3.755 9.972 1.9575 -0.7425 1.5789 35060TIP3 H261755 7.446 3.614 9.937 -0.0691 -0.6436 -1.7939 35061TIP3 OH261756 9.900 9.916 12.899 0.1627 0.2589 0.4285 35061TIP3 H161757 9.857 9.849 12.951 -0.7673 0.1092 -0.4816 35061TIP3 H261758 9.966 9.954 12.957 -0.5471 -0.1811 1.5522 35062TIP3 OH261759 9.677 9.151 1.794 -0.1390 -0.6423 0.2840 35062TIP3 H161760 9.674 9.083 1.726 -1.1823 0.0985 -0.4458 35062TIP3 H261761 9.769 9.156 1.819 0.2698 -0.9398 -1.0802 35063TIP3 OH261762 11.200 9.637 4.581 0.2009 -0.9060 0.1898 35063TIP3 H161763 11.197 9.553 4.536 0.9914 -0.5537 -0.5498 35063TIP3 H261764 11.130 9.632 4.646 1.1488 -2.7025 1.1739 35064TIP3 OH261765 2.628 2.405 12.905 0.4388 -0.2735 1.0293 35064TIP3 H161766 2.591 2.457 12.833 0.1090 -0.4160 1.0957 35064TIP3 H261767 2.552 2.370 12.951 0.6199 -2.9433 -0.5383 35065TIP3 OH261768 8.346 9.963 10.422 0.1887 -0.2164 0.5566 35065TIP3 H161769 8.390 10.014 10.354 1.0287 -3.1277 -1.2542 35065TIP3 H261770 8.255 9.955 10.391 0.5288 -1.3899 -0.2179 35066TIP3 OH261771 6.062 9.612 1.688 0.1654 -0.0331 -0.0287 35066TIP3 H161772 6.023 9.615 1.775 0.4508 0.0045 0.0995 35066TIP3 H261773 6.120 9.688 1.686 0.2385 -0.0945 -0.2138 35067TIP3 OH261774 10.680 11.012 2.316 0.2229 -0.2518 -0.2450 35067TIP3 H161775 10.626 11.019 2.237 0.2801 0.1103 -0.2568 35067TIP3 H261776 10.746 10.947 2.295 -0.4811 -1.0386 -0.0710 35068TIP3 OH261777 9.672 3.536 1.392 0.3418 0.1627 -0.3685 35068TIP3 H161778 9.666 3.461 1.453 0.4818 0.6129 0.2089 35068TIP3 H261779 9.758 3.573 1.409 0.7527 -0.2295 -1.4821 35069TIP3 OH261780 10.840 1.906 11.226 -0.3733 -0.2265 0.1403 35069TIP3 H161781 10.892 1.851 11.167 0.4489 0.1230 0.5285 35069TIP3 H261782 10.780 1.844 11.268 -0.4844 -0.5903 -0.5244 35070TIP3 OH261783 6.974 10.862 0.930 0.4492 0.1625 -0.1691 35070TIP3 H161784 6.934 10.948 0.939 -1.2805 -0.6988 0.8609 35070TIP3 H261785 6.988 10.852 0.836 0.1593 1.3321 -0.3550 35071TIP3 OH261786 8.413 10.781 1.709 -0.2271 0.3089 0.8320 35071TIP3 H161787 8.469 10.709 1.738 -0.7043 -0.5300 -0.2625 35071TIP3 H261788 8.445 10.802 1.621 -0.1634 1.3776 1.0925 35072TIP3 OH261789 4.730 3.690 10.372 0.5075 0.4499 -0.3205 35072TIP3 H161790 4.797 3.735 10.321 0.1012 0.8860 -0.4677 35072TIP3 H261791 4.655 3.749 10.371 -0.0426 -0.2491 -0.5505 35073TIP3 OH261792 4.874 10.039 0.122 0.3697 0.1703 -0.3094 35073TIP3 H161793 4.859 9.993 0.205 -0.4669 -0.1235 -0.6198 35073TIP3 H261794 4.825 9.989 0.057 0.5840 0.7069 -0.8954 35074TIP3 OH261795 11.345 2.177 2.019 0.0506 -0.1736 0.1037 35074TIP3 H161796 11.410 2.118 2.058 0.5298 -0.1458 -0.6373 35074TIP3 H261797 11.396 2.254 1.991 -0.1736 -0.4524 -1.1187 35075TIP3 OH261798 7.723 7.023 9.507 0.1220 -0.0496 0.3241 35075TIP3 H161799 7.735 7.062 9.594 0.6098 1.8073 -0.5287 35075TIP3 H261800 7.641 6.974 9.513 -0.0591 0.3944 1.6988 35076TIP3 OH261801 6.573 3.127 12.416 -0.1253 -0.3481 0.2465 35076TIP3 H161802 6.649 3.125 12.474 -0.2200 -0.9499 0.3487 35076TIP3 H261803 6.573 3.216 12.381 1.3913 -0.7067 -0.7655 35077TIP3 OH261804 5.608 5.689 0.212 -0.6335 0.5919 -0.3497 35077TIP3 H161805 5.699 5.718 0.213 -0.0805 -0.9445 -1.8759 35077TIP3 H261806 5.610 5.605 0.168 -2.7949 0.4512 -0.2785 35078TIP3 OH261807 4.714 5.400 4.599 -0.6432 0.3353 -0.3411 35078TIP3 H161808 4.769 5.478 4.615 -0.9579 0.9247 -1.9863 35078TIP3 H261809 4.685 5.374 4.687 1.2948 0.6997 0.4817 35079TIP3 OH261810 11.847 11.132 9.152 -0.6222 0.4450 -0.2080 35079TIP3 H161811 11.899 11.080 9.091 -0.2695 -2.4843 2.3076 35079TIP3 H261812 11.757 11.119 9.124 -0.4647 -0.7991 -0.1868 35080TIP3 OH261813 7.875 6.459 3.239 -0.2297 0.5123 0.0169 35080TIP3 H161814 7.837 6.375 3.214 -0.1493 0.3975 0.2746 35080TIP3 H261815 7.896 6.502 3.156 -4.3821 2.2609 -0.3772 35081TIP3 OH261816 10.618 1.111 8.843 -0.1444 -0.2310 -0.0086 35081TIP3 H161817 10.689 1.054 8.814 0.0391 -0.6662 1.2293 35081TIP3 H261818 10.538 1.065 8.817 0.0068 -0.2654 -0.4305 35082TIP3 OH261819 6.441 0.472 8.904 0.1294 -0.6112 -0.2672 35082TIP3 H161820 6.364 0.444 8.854 -0.5840 0.7831 0.0102 35082TIP3 H261821 6.477 0.545 8.854 1.3564 -1.3216 -0.4459 35083TIP3 OH261822 7.013 0.707 8.838 0.5859 0.3264 0.7549 35083TIP3 H161823 7.083 0.750 8.789 -1.2500 0.9318 -1.5426 35083TIP3 H261824 7.004 0.621 8.796 -2.0660 1.4423 -1.2882 35084TIP3 OH261825 5.653 4.237 0.666 -0.8659 -0.7268 -0.1343 35084TIP3 H161826 5.704 4.254 0.746 -1.6698 -3.2103 1.0059 35084TIP3 H261827 5.599 4.315 0.655 0.9239 0.6535 0.3729 35085TIP3 OH261828 9.199 10.817 12.669 0.0533 -0.3482 -0.7296 35085TIP3 H161829 9.245 10.790 12.590 2.4580 2.6449 -0.5150 35085TIP3 H261830 9.140 10.887 12.640 -1.8975 -1.7415 -0.3780 35086TIP3 OH261831 4.836 10.426 8.512 0.2420 0.2295 0.1614 35086TIP3 H161832 4.860 10.336 8.493 -2.1994 -0.2817 -1.0189 35086TIP3 H261833 4.886 10.478 8.450 0.9771 -0.3992 0.2188 35087TIP3 OH261834 7.556 7.865 0.108 1.2310 -0.4375 -0.3015 35087TIP3 H161835 7.557 7.851 0.203 0.0694 0.2546 -0.1704 35087TIP3 H261836 7.646 7.846 0.081 2.5835 2.5987 1.4524 35088TIP3 OH261837 7.477 11.273 12.171 -0.2201 -0.5497 -0.2066 35088TIP3 H161838 7.513 11.346 12.223 -0.2698 -0.8723 0.2921 35088TIP3 H261839 7.546 11.252 12.108 -0.0368 -0.3387 -0.0796 35089TIP3 OH261840 7.174 0.937 10.395 -0.4782 -0.1263 0.2376 35089TIP3 H161841 7.097 0.955 10.342 -0.8681 -0.8414 0.5475 35089TIP3 H261842 7.160 0.849 10.430 -0.2053 0.2835 1.4598 35090TIP3 OH261843 0.262 4.574 2.474 -0.1790 0.1247 0.1394 35090TIP3 H161844 0.251 4.543 2.384 1.5544 0.8697 -0.3736 35090TIP3 H261845 0.338 4.524 2.506 1.2009 2.0614 0.0734 35091TIP3 OH261846 1.450 5.925 12.612 -0.2696 -0.8178 -0.5759 35091TIP3 H161847 1.502 6.005 12.620 -1.3030 -0.2860 1.7193 35091TIP3 H261848 1.369 5.953 12.570 -0.1094 -0.9349 -0.9658 35092TIP3 OH261849 5.678 8.235 9.871 0.0150 -0.1941 0.4993 35092TIP3 H161850 5.723 8.296 9.929 1.2070 -0.5544 -0.0112 35092TIP3 H261851 5.749 8.192 9.822 -0.8639 -1.1306 0.0127 35093TIP3 OH261852 1.988 10.490 9.482 -0.2429 -0.4137 0.1940 35093TIP3 H161853 2.061 10.429 9.482 -0.5657 -0.9101 3.1325 35093TIP3 H261854 1.913 10.437 9.509 -0.7348 1.0456 1.8034 35094TIP3 OH261855 5.815 6.574 8.498 -0.1774 -0.1777 -0.4189 35094TIP3 H161856 5.779 6.535 8.418 -0.3812 -0.0829 -0.3717 35094TIP3 H261857 5.899 6.529 8.510 -0.6741 -1.0219 -0.0416 35095TIP3 OH261858 2.468 9.474 8.644 0.0236 -0.7996 0.8326 35095TIP3 H161859 2.469 9.544 8.710 -1.0451 0.0830 -0.0690 35095TIP3 H261860 2.396 9.496 8.586 -1.6593 -3.7140 1.6251 35096TIP3 OH261861 2.648 7.624 3.347 -0.4232 0.1723 -0.5012 35096TIP3 H161862 2.702 7.563 3.298 0.4677 0.0542 0.5726 35096TIP3 H261863 2.675 7.611 3.438 -0.7138 1.6573 -0.1786 35097TIP3 OH261864 6.350 0.178 3.799 0.0215 -0.0580 0.3724 35097TIP3 H161865 6.294 0.229 3.741 -0.0734 -1.0361 -0.4202 35097TIP3 H261866 6.422 0.237 3.822 0.9537 -0.1602 -2.0611 35098TIP3 OH261867 9.733 1.421 4.500 0.4032 0.3263 -0.2810 35098TIP3 H161868 9.809 1.363 4.501 -0.8851 -1.4689 -0.9784 35098TIP3 H261869 9.748 1.480 4.426 0.3702 -1.1380 -1.5041 35099TIP3 OH261870 8.757 10.903 11.482 -0.1988 0.1278 -0.8402 35099TIP3 H161871 8.666 10.901 11.453 -1.4333 0.5404 2.5393 35099TIP3 H261872 8.779 10.812 11.499 -0.8674 0.2026 0.5850 35100TIP3 OH261873 10.319 1.759 12.670 -0.3116 0.2325 -0.5276 35100TIP3 H161874 10.260 1.716 12.609 -2.4466 0.5205 1.2323 35100TIP3 H261875 10.275 1.754 12.754 1.4794 1.8746 0.5908 35101TIP3 OH261876 8.202 6.274 0.797 0.2529 0.0018 -0.4724 35101TIP3 H161877 8.183 6.283 0.890 -0.3845 -1.9546 -0.3787 35101TIP3 H261878 8.252 6.353 0.775 -0.6708 1.1114 1.2189 35102TIP3 OH261879 5.681 2.387 9.321 -0.4517 0.4059 -0.2779 35102TIP3 H161880 5.736 2.311 9.339 -1.9370 -1.0041 -1.3853 35102TIP3 H261881 5.740 2.462 9.330 0.9844 -0.8111 1.2000 35103TIP3 OH261882 8.107 8.832 3.007 0.6478 -0.0692 -0.3896 35103TIP3 H161883 8.120 8.896 2.937 0.7332 -0.6475 -0.9109 35103TIP3 H261884 8.195 8.797 3.024 0.5087 -0.5126 -0.5633 35104TIP3 OH261885 0.277 8.583 0.072 -0.2100 0.3943 -0.5826 35104TIP3 H161886 0.237 8.533 0.001 -1.0260 0.1587 0.0233 35104TIP3 H261887 0.248 8.673 0.057 -0.1757 0.3892 -0.6835 35105TIP3 OH261888 8.006 1.713 8.648 -0.0839 0.0789 1.1693 35105TIP3 H161889 8.079 1.717 8.710 0.6440 0.6186 0.3060 35105TIP3 H261890 8.046 1.682 8.567 -1.2867 -2.1114 1.3318 35106TIP3 OH261891 5.813 4.366 12.104 0.1524 0.0087 0.5471 35106TIP3 H161892 5.879 4.297 12.096 0.5888 0.3640 0.9796 35106TIP3 H261893 5.730 4.321 12.091 0.5152 -0.2808 -1.0154 35107TIP3 OH261894 6.481 9.532 1.779 -0.0906 0.1665 -0.0710 35107TIP3 H161895 6.409 9.518 1.717 1.2791 -1.2973 -1.4248 35107TIP3 H261896 6.450 9.494 1.861 -1.5880 1.3261 -0.0432 35108TIP3 OH261897 11.488 10.793 12.827 0.2440 0.7135 0.2805 35108TIP3 H161898 11.571 10.836 12.846 -0.0534 0.5954 2.0747 35108TIP3 H261899 11.512 10.711 12.783 1.1438 0.3065 1.4858 35109TIP3 OH261900 10.452 5.861 1.877 0.0273 0.3876 -0.5231 35109TIP3 H161901 10.534 5.812 1.891 0.7970 1.5599 -0.7742 35109TIP3 H261902 10.476 5.952 1.892 -1.9923 0.5444 2.6322 35110TIP3 OH261903 8.997 4.463 10.761 0.0556 -0.2126 0.2708 35110TIP3 H161904 8.905 4.469 10.735 -0.2627 1.6839 1.6263 35110TIP3 H261905 9.014 4.545 10.807 2.9718 0.3655 -1.5731 35111TIP3 OH261906 6.006 7.024 8.711 -0.3323 0.3930 0.1409 35111TIP3 H161907 6.083 6.995 8.663 -0.0037 -0.1990 1.0017 35111TIP3 H261908 6.022 7.117 8.729 -1.0329 0.9743 -1.9419 35112TIP3 OH261909 3.727 4.926 10.377 -0.2129 -0.0269 -0.4067 35112TIP3 H161910 3.756 5.008 10.336 -0.3674 0.9613 1.3776 35112TIP3 H261911 3.732 4.862 10.306 -1.0617 1.7017 -2.1527 35113TIP3 OH261912 1.724 1.714 0.514 0.4355 -0.7283 -0.1771 35113TIP3 H161913 1.663 1.685 0.583 -0.5830 -2.3832 -1.6897 35113TIP3 H261914 1.689 1.799 0.486 -0.1872 -0.8781 0.1153 35114TIP3 OH261915 7.487 6.609 1.055 0.6258 -0.6272 -0.4116 35114TIP3 H161916 7.468 6.658 0.975 0.8703 0.6361 0.2849 35114TIP3 H261917 7.520 6.674 1.116 1.1114 -1.6936 0.5005 35115TIP3 OH261918 11.802 2.154 11.995 -0.0214 0.3606 0.7419 35115TIP3 H161919 11.881 2.110 11.965 0.2170 1.4118 -0.2182 35115TIP3 H261920 11.797 2.234 11.943 -0.6435 1.3010 2.1731 35116TIP3 OH261921 4.134 11.040 12.709 -0.2025 -0.4612 -0.3653 35116TIP3 H161922 4.113 10.969 12.648 0.4641 -0.8888 -0.0998 35116TIP3 H261923 4.074 11.111 12.684 -1.0700 -1.2054 -0.4557 35117TIP3 OH261924 7.047 6.943 7.715 0.4567 0.6094 0.9014 35117TIP3 H161925 7.063 7.031 7.681 1.6769 -0.9196 -2.9496 35117TIP3 H261926 6.972 6.911 7.665 0.9305 -1.0479 1.1918 35118TIP3 OH261927 0.593 0.937 10.248 0.3529 -0.4173 0.4228 35118TIP3 H161928 0.632 0.970 10.167 0.7933 -0.1354 0.7531 35118TIP3 H261929 0.503 0.915 10.223 -0.2817 1.9133 0.3927 35119TIP3 OH261930 3.724 8.033 12.846 -0.1181 0.0514 -0.5364 35119TIP3 H161931 3.673 7.952 12.839 0.1819 -0.1431 -0.5050 35119TIP3 H261932 3.662 8.098 12.879 -0.5003 -0.0309 -1.0717 35120TIP3 OH261933 5.574 5.244 9.597 -0.4223 0.4885 0.1573 35120TIP3 H161934 5.558 5.150 9.608 0.9589 0.2272 0.0411 35120TIP3 H261935 5.571 5.257 9.502 -0.3324 0.5144 0.1586 35121TIP3 OH261936 5.178 9.739 0.089 0.3355 -0.4746 -0.3653 35121TIP3 H161937 5.164 9.658 0.139 2.0331 -0.6569 -0.1383 35121TIP3 H261938 5.200 9.709 0.001 4.6991 -0.5819 0.5142 35122TIP3 OH261939 9.565 1.000 1.932 -0.1102 0.5809 0.0497 35122TIP3 H161940 9.601 0.936 1.871 -1.1284 -0.1702 0.2169 35122TIP3 H261941 9.477 1.018 1.898 0.6200 2.9350 -0.7778 35123TIP3 OH261942 3.826 4.467 12.226 -0.5036 0.3254 0.1878 35123TIP3 H161943 3.743 4.513 12.239 -0.4463 -0.2271 3.2177 35123TIP3 H261944 3.882 4.531 12.182 -2.0350 1.2512 -0.4974 35124TIP3 OH261945 2.393 8.734 4.141 0.1248 0.0499 0.8295 35124TIP3 H161946 2.346 8.708 4.221 -1.0933 0.4709 0.2742 35124TIP3 H261947 2.362 8.822 4.123 0.5714 0.0499 0.0161 35125TIP3 OH261948 11.862 8.218 1.039 0.1036 0.1197 0.1566 35125TIP3 H161949 11.887 8.271 0.963 -0.3947 -1.0821 -0.8864 35125TIP3 H261950 11.936 8.159 1.052 -0.6985 -1.1744 -0.8350 35126TIP3 OH261951 8.249 4.644 12.614 -0.5239 0.3118 -0.3372 35126TIP3 H161952 8.293 4.653 12.698 0.4191 0.0576 -0.7982 35126TIP3 H261953 8.285 4.565 12.575 -2.5617 -0.8309 -0.0464 35127TIP3 OH261954 8.062 0.087 1.607 -0.2400 0.9080 -0.0553 35127TIP3 H161955 7.999 0.112 1.675 -0.7809 -0.3305 -0.0812 35127TIP3 H261956 8.009 0.072 1.529 0.5050 3.7879 -1.2661 35128TIP3 OH261957 10.986 6.233 1.519 -0.4390 0.6843 0.2278 35128TIP3 H161958 11.046 6.191 1.580 -0.4499 -1.1261 -0.9275 35128TIP3 H261959 10.937 6.296 1.572 0.6876 0.3604 1.7081 35129TIP3 OH261960 2.653 10.317 1.453 0.1259 -0.5516 -0.1776 35129TIP3 H161961 2.601 10.304 1.532 0.9058 -0.2176 0.4101 35129TIP3 H261962 2.589 10.325 1.383 -0.5578 -1.4179 0.3357 35130TIP3 OH261963 2.359 6.311 12.890 -0.3904 -0.6034 -0.0674 35130TIP3 H161964 2.264 6.304 12.880 -0.3551 -2.7559 0.6061 35130TIP3 H261965 2.395 6.259 12.819 0.1551 -2.5965 1.5683 35131TIP3 OH261966 3.280 0.602 10.991 0.0457 0.3611 -0.2562 35131TIP3 H161967 3.306 0.558 10.910 0.8050 0.2789 0.0242 35131TIP3 H261968 3.196 0.562 11.014 1.4836 -2.1856 0.8806 35132TIP3 OH261969 7.201 9.860 4.579 0.1593 0.7564 -0.0876 35132TIP3 H161970 7.169 9.836 4.666 2.3205 -1.5863 0.1660 35132TIP3 H261971 7.275 9.918 4.595 -0.8677 2.2466 -0.5063 35133TIP3 OH261972 5.526 11.249 10.600 -0.0392 0.2202 -0.5876 35133TIP3 H161973 5.611 11.209 10.619 -0.9005 -1.3231 0.2252 35133TIP3 H261974 5.543 11.343 10.603 2.1302 0.0154 -2.8329 35134TIP3 OH261975 1.617 3.429 9.927 -0.5507 0.1518 0.2133 35134TIP3 H161976 1.615 3.388 9.840 1.7041 0.5167 -0.0776 35134TIP3 H261977 1.685 3.382 9.974 0.0362 1.5953 0.8840 35135TIP3 OH261978 7.068 2.567 12.380 0.2825 -0.4770 -0.5967 35135TIP3 H161979 7.014 2.526 12.447 0.2819 0.7346 0.1827 35135TIP3 H261980 7.006 2.610 12.322 0.3295 -0.6554 -0.7800 35136TIP3 OH261981 1.369 6.670 9.527 1.1383 0.2204 -0.2622 35136TIP3 H161982 1.426 6.599 9.556 0.2885 0.0548 1.0392 35136TIP3 H261983 1.352 6.651 9.435 0.4265 -1.6137 0.2187 35137TIP3 OH261984 3.302 1.162 9.178 0.0018 -0.2873 -0.2424 35137TIP3 H161985 3.217 1.119 9.186 0.0731 -0.4134 -0.1726 35137TIP3 H261986 3.315 1.205 9.263 0.1062 -0.4467 -0.1769 35138TIP3 OH261987 5.474 5.343 2.815 -0.5495 -0.3634 0.3529 35138TIP3 H161988 5.382 5.367 2.800 -1.3073 -2.5955 1.0058 35138TIP3 H261989 5.523 5.423 2.796 -2.6399 0.9696 0.2388 35139TIP3 OH261990 4.109 1.646 8.379 -0.1594 -0.5396 0.6311 35139TIP3 H161991 4.101 1.553 8.357 -1.5863 -0.4382 0.5826 35139TIP3 H261992 4.023 1.682 8.358 0.2688 0.7267 0.9801 35140TIP3 OH261993 1.498 6.445 12.414 -0.6427 0.0646 0.5130 35140TIP3 H161994 1.512 6.351 12.423 0.5084 0.3124 1.5748 35140TIP3 H261995 1.520 6.481 12.500 -1.1726 1.2969 0.1546 35141TIP3 OH261996 7.905 1.149 11.868 -0.0714 -0.1977 0.4539 35141TIP3 H161997 7.991 1.133 11.829 0.2442 -0.3742 1.2009 35141TIP3 H261998 7.911 1.240 11.900 0.1423 -0.4795 1.2444 35142TIP3 OH261999 5.013 1.086 3.838 -1.0305 -0.2601 0.1614 35142TIP3 H162000 5.040 1.064 3.927 -0.9538 -1.5187 -0.1520 35142TIP3 H262001 4.995 1.180 3.840 1.6430 0.3292 0.8328 35143TIP3 OH262002 9.748 3.010 10.520 -0.2414 -0.1325 -0.3626 35143TIP3 H162003 9.768 3.093 10.563 -1.2678 0.5026 -1.0465 35143TIP3 H262004 9.761 2.944 10.587 -0.7114 0.7221 0.5977 35144TIP3 OH262005 0.786 7.544 2.082 -0.3679 0.7547 0.2260 35144TIP3 H162006 0.824 7.608 2.142 0.8268 0.7312 -0.4664 35144TIP3 H262007 0.765 7.594 2.003 -0.9721 0.5954 0.2795 35145TIP3 OH262008 11.286 9.902 7.699 0.0411 -0.4351 0.6196 35145TIP3 H162009 11.380 9.888 7.694 -0.1653 -1.8217 0.0605 35145TIP3 H262010 11.276 9.995 7.717 1.5729 -0.7131 3.5427 35146TIP3 OH262011 6.030 2.305 2.316 -0.2792 0.1242 0.1880 35146TIP3 H162012 6.123 2.293 2.334 -0.3414 -1.3617 -0.3594 35146TIP3 H262013 6.003 2.375 2.376 0.9689 -0.0879 1.0429 35147TIP3 OH262014 7.801 1.291 9.235 -0.0377 0.4649 -0.0510 35147TIP3 H162015 7.724 1.246 9.201 0.3950 0.0100 -0.4553 35147TIP3 H262016 7.858 1.302 9.159 0.1667 1.0728 0.1838 35148TIP3 OH262017 0.439 8.789 1.879 0.3787 -0.1395 -0.1892 35148TIP3 H162018 0.512 8.730 1.899 0.3717 -0.3063 -0.6579 35148TIP3 H262019 0.361 8.735 1.890 0.3389 -0.0546 -0.0359 35149TIP3 OH262020 6.486 7.940 1.268 -0.1510 -0.3078 -0.3569 35149TIP3 H162021 6.500 7.845 1.274 0.9225 -0.4030 -3.0881 35149TIP3 H262022 6.392 7.951 1.281 -0.4532 -1.8716 -0.9939 35150TIP3 OH262023 10.191 2.347 1.224 0.0053 -0.0473 0.0246 35150TIP3 H162024 10.114 2.328 1.171 0.9681 -0.0027 -1.4486 35150TIP3 H262025 10.254 2.279 1.200 0.1153 -0.6802 1.9430 35151TIP3 OH262026 9.843 3.451 8.591 0.0567 0.3131 0.4791 35151TIP3 H162027 9.902 3.526 8.585 -0.8266 1.0826 1.0104 35151TIP3 H262028 9.808 3.441 8.502 1.1317 -0.2878 0.1133 35152TIP3 OH262029 7.471 11.553 8.734 0.8065 0.0195 -0.2183 35152TIP3 H162030 7.546 11.612 8.718 3.0265 -2.1195 1.4832 35152TIP3 H262031 7.438 11.580 8.819 0.2372 0.3509 -0.5418 35153TIP3 OH262032 11.443 11.269 12.513 -0.5912 0.6779 -0.2386 35153TIP3 H162033 11.504 11.332 12.551 -2.1735 1.4499 1.1332 35153TIP3 H262034 11.412 11.310 12.433 0.1437 0.5936 -0.5675 35154TIP3 OH262035 3.076 7.406 2.690 -0.1776 -0.5266 0.1019 35154TIP3 H162036 3.156 7.424 2.739 -0.0011 3.4190 -1.2740 35154TIP3 H262037 3.007 7.404 2.756 0.6954 -1.1626 1.0237 35155TIP3 OH262038 3.897 8.653 0.284 0.0714 -0.0258 0.5194 35155TIP3 H162039 3.979 8.699 0.267 0.3663 -0.4379 0.8300 35155TIP3 H262040 3.897 8.636 0.378 -0.3575 -0.0482 0.5181 35156TIP3 OH262041 6.769 9.515 10.053 -0.0041 0.1097 -0.2056 35156TIP3 H162042 6.753 9.510 10.147 0.5380 -1.0086 -0.1644 35156TIP3 H262043 6.688 9.485 10.013 0.5556 -1.7485 -0.0423 35157TIP3 OH262044 10.068 10.889 1.339 -0.5957 -0.0813 -0.3854 35157TIP3 H162045 10.047 10.886 1.246 -0.9043 2.4583 -0.4794 35157TIP3 H262046 10.137 10.824 1.351 0.1387 0.2295 -2.6020 35158TIP3 OH262047 10.801 8.761 8.049 -0.1568 0.0092 0.1775 35158TIP3 H162048 10.795 8.688 7.988 -0.6808 1.6964 -1.8815 35158TIP3 H262049 10.855 8.826 8.004 -1.0887 1.5659 1.2237 35159TIP3 OH262050 8.300 8.810 0.629 -0.2690 0.3585 -0.2445 35159TIP3 H162051 8.304 8.906 0.631 0.4054 0.3392 -0.4240 35159TIP3 H262052 8.345 8.786 0.548 -0.4695 -0.1111 -0.2211 35160TIP3 OH262053 4.990 5.506 3.612 0.0383 -0.7755 -0.2031 35160TIP3 H162054 5.047 5.525 3.687 0.0314 0.1069 -0.4087 35160TIP3 H262055 4.991 5.586 3.560 -0.3377 -1.2128 -0.9057 35161TIP3 OH262056 9.814 6.235 0.113 0.1256 0.4385 0.0284 35161TIP3 H162057 9.896 6.222 0.161 -0.1550 1.7063 0.9107 35161TIP3 H262058 9.838 6.224 0.021 1.0152 -0.4535 0.3464 35162TIP3 OH262059 7.579 1.565 12.925 -0.7845 -0.4615 -0.1669 35162TIP3 H162060 7.563 1.603 12.839 -1.4626 -0.7931 -0.1915 35162TIP3 H262061 7.493 1.541 12.957 -0.3282 -3.1093 -0.6760 35163TIP3 OH262062 0.827 6.960 2.158 -0.0286 -0.4247 0.0507 35163TIP3 H162063 0.780 6.939 2.077 -1.2826 1.4814 0.2281 35163TIP3 H262064 0.805 6.888 2.217 -0.3769 -1.0287 -0.7947 35164TIP3 OH262065 1.002 7.711 11.245 -0.2846 -0.7327 -0.4882 35164TIP3 H162066 1.077 7.726 11.188 -2.4726 0.5953 -3.2712 35164TIP3 H262067 0.947 7.649 11.198 -1.5742 -0.6134 0.7839 35165TIP3 OH262068 1.350 0.563 9.499 0.3329 -0.2147 -0.1566 35165TIP3 H162069 1.329 0.500 9.568 -0.2862 -0.0844 -0.2192 35165TIP3 H262070 1.321 0.647 9.534 0.7826 -0.0255 -0.2371 35166TIP3 OH262071 7.815 4.653 1.585 0.5868 0.0503 0.6175 35166TIP3 H162072 7.820 4.583 1.520 -0.4300 0.4667 0.0575 35166TIP3 H262073 7.746 4.624 1.646 -0.1329 0.7306 0.1478 35167TIP3 OH262074 6.111 8.342 11.807 0.1321 0.2054 0.0309 35167TIP3 H162075 6.087 8.381 11.891 4.9620 0.6590 1.5168 35167TIP3 H262076 6.086 8.408 11.742 -3.0062 0.1831 1.0905 35168TIP3 OH262077 5.463 4.276 10.028 0.1124 -0.5028 -0.3244 35168TIP3 H162078 5.405 4.248 9.958 -0.3416 -0.8881 0.1958 35168TIP3 H262079 5.551 4.264 9.992 -0.1150 0.9763 -1.4612 35169TIP3 OH262080 1.677 5.281 3.505 0.1385 -0.9216 -0.2418 35169TIP3 H162081 1.767 5.305 3.531 -0.2651 2.1767 -1.2759 35169TIP3 H262082 1.628 5.286 3.587 0.5147 -0.2359 -0.0394 35170TIP3 OH262083 2.517 1.665 12.086 -0.0690 0.3020 0.3546 35170TIP3 H162084 2.480 1.610 12.017 -1.2755 0.3954 0.9016 35170TIP3 H262085 2.585 1.611 12.126 -0.3057 -0.2723 -0.0157 35171TIP3 OH262086 11.906 4.312 3.426 0.0096 -0.2842 0.8519 35171TIP3 H162087 11.881 4.387 3.480 0.3574 -0.3614 1.1230 35171TIP3 H262088 11.838 4.308 3.358 -0.4905 -0.2569 1.3423 35172TIP3 OH262089 11.239 6.540 1.377 0.2190 0.3876 -0.2107 35172TIP3 H162090 11.254 6.479 1.305 0.9929 -0.9336 1.0123 35172TIP3 H262091 11.287 6.502 1.451 -2.0133 0.6772 1.5170 35173TIP3 OH262092 0.606 9.566 1.817 -0.7250 0.1072 0.6877 35173TIP3 H162093 0.633 9.618 1.893 -0.8104 0.1461 0.6917 35173TIP3 H262094 0.609 9.475 1.848 -2.3140 0.2053 1.2394 35174TIP3 OH262095 7.685 2.219 12.234 0.5061 0.2184 0.2937 35174TIP3 H162096 7.656 2.137 12.195 -0.1962 -0.4472 2.1061 35174TIP3 H262097 7.644 2.220 12.321 -0.2557 2.9082 0.0090 35175TIP3 OH262098 3.153 11.258 0.121 0.2766 -0.4408 -0.2822 35175TIP3 H162099 3.235 11.259 0.170 -0.4163 0.9786 0.9343 35175TIP3 H262100 3.095 11.317 0.170 -1.4125 -1.2460 -1.2120 35176TIP3 OH262101 9.400 10.080 9.152 -0.2604 -0.0044 0.1019 35176TIP3 H162102 9.424 10.157 9.202 -2.3803 0.6163 0.2403 35176TIP3 H262103 9.483 10.048 9.117 0.5822 3.0679 -1.0327 35177TIP3 OH262104 8.362 5.602 10.663 0.0569 -0.2861 -0.2530 35177TIP3 H162105 8.389 5.686 10.698 -0.1650 -0.5851 0.6794 35177TIP3 H262106 8.324 5.622 10.578 0.9734 0.4173 -0.5005 35178TIP3 OH262107 9.015 11.269 1.770 -0.0652 0.1973 0.3092 35178TIP3 H162108 8.928 11.266 1.731 0.1485 1.1580 -0.2876 35178TIP3 H262109 9.068 11.212 1.716 0.0800 1.0227 -0.4463 35179TIP3 OH262110 6.828 9.443 1.345 0.0575 0.3722 0.0513 35179TIP3 H162111 6.847 9.492 1.425 -1.0435 -0.2728 0.7353 35179TIP3 H262112 6.893 9.474 1.282 1.3065 0.5098 1.3383 35180TIP3 OH262113 9.886 4.849 2.602 0.1203 0.0725 -0.8535 35180TIP3 H162114 9.931 4.809 2.676 0.1534 0.1571 -0.8281 35180TIP3 H262115 9.956 4.887 2.549 0.0686 0.3335 -0.7367 35181TIP3 OH262116 1.242 6.216 11.761 -0.4986 0.1581 0.0046 35181TIP3 H162117 1.157 6.229 11.802 -0.9404 -2.0432 -0.0689 35181TIP3 H262118 1.224 6.216 11.667 -0.3855 -0.0035 -0.0180 35182TIP3 OH262119 7.205 0.877 9.264 -0.4860 -0.5179 0.1603 35182TIP3 H162120 7.186 0.849 9.353 -1.6676 1.8782 0.7413 35182TIP3 H262121 7.267 0.949 9.273 -0.2245 -0.5748 -0.9986 35183TIP3 OH262122 1.824 7.342 1.414 0.3116 -0.7452 0.1910 35183TIP3 H162123 1.886 7.305 1.476 2.7332 1.4685 -0.7187 35183TIP3 H262124 1.844 7.300 1.331 -0.5388 -1.1978 0.2120 35184TIP3 OH262125 8.909 6.926 2.620 0.1695 0.4890 -0.3941 35184TIP3 H162126 8.912 6.869 2.544 -0.1645 -0.4785 0.2947 35184TIP3 H262127 8.850 6.882 2.681 2.0539 0.0882 1.2878 35185TIP3 OH262128 6.124 5.138 12.052 0.1910 0.0330 -0.4943 35185TIP3 H162129 6.104 5.061 11.997 1.5109 0.1976 -1.2345 35185TIP3 H262130 6.083 5.211 12.005 -2.6146 -0.3633 1.1051 35186TIP3 OH262131 7.593 10.716 0.580 -0.0637 -0.4133 -0.0837 35186TIP3 H162132 7.607 10.630 0.618 -1.0349 0.4349 2.3974 35186TIP3 H262133 7.638 10.777 0.639 -0.3946 0.9014 -1.1151 35187TIP3 OH262134 11.716 6.551 1.778 -0.6273 0.1705 -0.3898 35187TIP3 H162135 11.647 6.616 1.766 1.6558 2.8045 -0.3039 35187TIP3 H262136 11.787 6.582 1.721 0.1347 -3.0695 -1.4135 35188TIP3 OH262137 5.401 1.911 11.883 -0.2521 -0.1349 -0.3761 35188TIP3 H162138 5.453 1.960 11.947 -2.8366 0.2142 1.6789 35188TIP3 H262139 5.432 1.821 11.891 0.3682 0.1360 0.4487 35189TIP3 OH262140 11.069 1.167 3.037 -0.2307 -0.4216 0.1773 35189TIP3 H162141 10.988 1.188 3.083 -0.1044 0.1062 0.1698 35189TIP3 H262142 11.075 1.072 3.041 -2.2619 -0.7372 -2.2461 35190TIP3 OH262143 7.885 7.032 9.265 0.2827 -0.2547 -0.4414 35190TIP3 H162144 7.858 7.106 9.210 -0.1740 0.1587 0.3299 35190TIP3 H262145 7.844 7.049 9.350 2.4741 0.1003 0.6174 35191TIP3 OH262146 6.375 11.784 1.523 -0.1512 0.1115 0.4334 35191TIP3 H162147 6.445 11.797 1.460 0.4495 1.1017 1.2791 35191TIP3 H262148 6.348 11.872 1.549 -2.8480 -0.1474 -1.0422 35192TIP3 OH262149 7.419 2.186 9.413 0.0641 0.0436 0.0977 35192TIP3 H162150 7.487 2.129 9.377 -0.7079 0.5649 -2.3817 35192TIP3 H262151 7.468 2.254 9.459 1.0357 -1.7038 1.8050 35193TIP3 OH262152 2.539 8.983 11.610 -0.2668 -0.5259 -0.1778 35193TIP3 H162153 2.497 9.065 11.586 -1.9736 -1.1376 0.5820 35193TIP3 H262154 2.627 9.009 11.640 -0.3199 0.8611 -1.1217 35194TIP3 OH262155 9.585 1.572 4.689 0.5387 0.2294 0.0897 35194TIP3 H162156 9.644 1.626 4.741 1.2087 -0.4861 0.1009 35194TIP3 H262157 9.643 1.507 4.647 -0.4084 -1.6217 1.5222 35195TIP3 OH262158 11.437 7.060 4.811 0.1750 0.2281 0.6737 35195TIP3 H162159 11.394 7.144 4.822 1.0499 0.5470 1.7706 35195TIP3 H262160 11.366 7.000 4.785 -0.5530 1.1533 0.4600 35196TIP3 OH262161 8.494 9.103 4.522 -0.4106 0.6612 0.0265 35196TIP3 H162162 8.445 9.052 4.458 2.0854 -0.0093 -1.5054 35196TIP3 H262163 8.445 9.184 4.532 -2.1303 -0.2209 -0.8754 35197TIP3 OH262164 0.327 5.853 8.378 0.9151 0.3349 -0.2763 35197TIP3 H162165 0.347 5.762 8.402 -1.1042 -0.1651 -0.2508 35197TIP3 H262166 0.395 5.905 8.420 1.2748 -1.0613 0.9753 35198TIP3 OH262167 8.102 7.881 2.973 -0.4119 -0.3491 0.6196 35198TIP3 H162168 8.116 7.885 2.879 -1.0400 -0.0986 0.5302 35198TIP3 H262169 8.159 7.950 3.009 0.8688 -1.3500 0.5651 35199TIP3 OH262170 4.451 5.449 11.244 0.0715 -0.0203 -0.4215 35199TIP3 H162171 4.536 5.490 11.227 0.6359 -0.9928 0.0265 35199TIP3 H262172 4.433 5.398 11.165 0.5709 -0.9179 0.0242 35200TIP3 OH262173 11.642 4.649 11.608 0.7255 -0.3183 -0.2866 35200TIP3 H162174 11.680 4.562 11.590 0.7594 -0.5348 0.7710 35200TIP3 H262175 11.547 4.636 11.600 0.6941 -0.6163 0.5141 35201TIP3 OH262176 11.813 1.492 8.527 -0.1848 -0.3862 0.2811 35201TIP3 H162177 11.830 1.543 8.606 0.3088 -0.6765 0.3652 35201TIP3 H262178 11.876 1.525 8.463 -0.7164 -0.0121 -0.0599 35202TIP3 OH262179 0.875 7.814 1.937 0.0833 -0.1483 -0.0533 35202TIP3 H162180 0.920 7.731 1.923 -1.0730 -0.7195 -0.5345 35202TIP3 H262181 0.882 7.860 1.853 -2.0299 -1.1707 -0.8593 35203TIP3 OH262182 3.835 6.280 10.330 -0.7693 0.0031 0.0456 35203TIP3 H162183 3.866 6.310 10.245 -1.3915 -0.4352 -0.3465 35203TIP3 H262184 3.890 6.326 10.393 -0.4773 0.5383 -0.5848 35204TIP3 OH262185 4.063 0.392 12.053 0.8076 0.0342 -0.0781 35204TIP3 H162186 4.069 0.423 12.143 0.1636 1.1451 -0.4069 35204TIP3 H262187 4.081 0.469 11.999 0.8713 -0.5456 -0.9059 35205TIP3 OH262188 6.636 7.729 10.577 -0.1171 -0.1900 0.8375 35205TIP3 H162189 6.702 7.709 10.510 -1.7051 -0.2674 -0.8112 35205TIP3 H262190 6.612 7.643 10.613 -0.0236 -0.2571 0.7430 35206TIP3 OH262191 6.422 8.518 3.990 0.3230 -0.5956 -0.3814 35206TIP3 H162192 6.357 8.494 4.056 1.1303 1.4329 1.2711 35206TIP3 H262193 6.371 8.546 3.915 -0.6477 -1.4750 -0.0831 35207TIP3 OH262194 7.674 9.347 8.859 0.2213 0.3138 -0.0504 35207TIP3 H162195 7.614 9.413 8.894 1.4718 1.0106 0.8429 35207TIP3 H262196 7.761 9.375 8.888 1.2253 0.3244 -2.8194 35208TIP3 OH262197 9.445 8.489 9.451 -0.2745 -0.0263 0.7984 35208TIP3 H162198 9.488 8.446 9.376 -1.9018 1.6471 -1.2170 35208TIP3 H262199 9.358 8.449 9.454 -0.9442 1.3619 0.4474 35209TIP3 OH262200 1.336 9.798 4.521 -0.0434 0.0677 -0.7419 35209TIP3 H162201 1.365 9.867 4.581 -1.4983 0.8189 -0.8748 35209TIP3 H262202 1.415 9.747 4.504 0.7678 0.8826 0.4371 35210TIP3 OH262203 6.521 10.035 9.876 -0.2860 -0.4749 -0.0874 35210TIP3 H162204 6.544 10.119 9.836 -0.5961 -0.2297 0.2408 35210TIP3 H262205 6.443 10.006 9.828 -1.6636 0.6256 1.4081 35211TIP3 OH262206 10.729 3.014 11.057 -0.3377 0.3486 -0.0085 35211TIP3 H162207 10.639 2.995 11.030 -0.3172 0.3807 -0.0994 35211TIP3 H262208 10.776 3.026 10.975 -0.4750 1.3673 0.0543 35212TIP3 OH262209 4.266 10.667 11.969 -0.0616 -0.2627 -0.1313 35212TIP3 H162210 4.319 10.715 11.905 2.0052 -0.1875 1.5095 35212TIP3 H262211 4.205 10.732 12.003 0.1820 0.2153 -0.5891 35213TIP3 OH262212 9.105 0.995 11.083 0.4642 0.0709 -0.3566 35213TIP3 H162213 9.134 1.076 11.124 1.7324 -0.2177 -0.6626 35213TIP3 H262214 9.170 0.929 11.108 -0.0216 -0.6350 -0.8977 35214TIP3 OH262215 6.431 6.134 8.919 -0.0009 -0.2378 -0.4813 35214TIP3 H162216 6.461 6.090 8.998 0.6171 1.8399 0.5078 35214TIP3 H262217 6.467 6.082 8.847 -0.0034 -1.7790 0.5872 35215TIP3 OH262218 3.402 2.690 2.756 -0.0726 0.1652 -0.5492 35215TIP3 H162219 3.363 2.661 2.838 -1.1365 -0.9126 -1.4046 35215TIP3 H262220 3.398 2.786 2.760 1.6905 0.2314 1.4593 35216TIP3 OH262221 6.914 0.799 2.483 0.3243 -0.3550 -0.2709 35216TIP3 H162222 6.905 0.733 2.415 -1.1378 -0.0937 -0.3590 35216TIP3 H262223 6.831 0.796 2.531 0.2758 1.2871 -0.1883 35217TIP3 OH262224 10.491 9.069 4.482 0.0639 0.4478 0.3479 35217TIP3 H162225 10.490 8.974 4.466 -0.8314 0.8003 -2.0826 35217TIP3 H262226 10.583 9.091 4.492 0.2125 -0.8591 2.6130 35218TIP3 OH262227 8.479 0.608 0.254 -0.2385 -0.3188 -0.9634 35218TIP3 H162228 8.486 0.549 0.179 0.3950 0.6731 -1.7159 35218TIP3 H262229 8.510 0.692 0.221 -0.0358 0.1644 0.3936 35219TIP3 OH262230 2.813 6.552 9.476 -0.3123 0.0125 0.1812 35219TIP3 H162231 2.742 6.489 9.489 0.3722 -0.9662 -0.6506 35219TIP3 H262232 2.883 6.521 9.534 -0.0395 0.1125 -0.0917 35220TIP3 OH262233 9.140 0.306 9.324 0.2869 -0.4117 -0.6750 35220TIP3 H162234 9.233 0.285 9.319 0.0647 -1.4845 -0.6793 35220TIP3 H262235 9.117 0.291 9.416 0.0194 -0.6176 -0.7740 35221TIP3 OH262236 6.776 4.066 11.697 -0.1297 0.2478 -0.0645 35221TIP3 H162237 6.794 4.143 11.643 0.2558 0.2201 0.0202 35221TIP3 H262238 6.710 4.095 11.759 -2.0919 -0.2583 -1.7870 35222TIP3 OH262239 8.238 5.090 1.086 -0.5705 0.0382 -0.5027 35222TIP3 H162240 8.268 5.054 1.003 1.2607 -1.7952 0.8483 35222TIP3 H262241 8.206 5.015 1.136 0.0987 0.7709 1.1214 35223TIP3 OH262242 4.403 0.206 8.134 0.0581 0.0113 0.2861 35223TIP3 H162243 4.440 0.124 8.164 1.5967 -0.3775 -2.3545 35223TIP3 H262244 4.315 0.183 8.103 0.7886 -0.8968 -1.2391 35224TIP3 OH262245 9.464 6.724 11.815 -0.0208 0.2753 -0.0105 35224TIP3 H162246 9.555 6.745 11.793 -0.7594 0.9805 -2.7466 35224TIP3 H262247 9.412 6.793 11.773 -1.9069 -0.8659 0.3177 35225TIP3 OH262248 3.974 5.602 3.403 0.1558 -0.2090 0.0862 35225TIP3 H162249 3.880 5.584 3.391 -0.4144 -0.0923 3.3882 35225TIP3 H262250 4.016 5.516 3.395 -0.7999 -0.9566 2.4171 35226TIP3 OH262251 9.042 8.300 4.234 -0.5464 0.6534 0.3407 35226TIP3 H162252 9.082 8.253 4.307 -0.3229 0.1532 -0.0993 35226TIP3 H262253 9.018 8.385 4.271 0.5731 0.8263 0.7126 35227TIP3 OH262254 5.312 5.847 2.321 -0.0364 0.2139 -0.4405 35227TIP3 H162255 5.367 5.889 2.255 0.2811 1.1383 0.3895 35227TIP3 H262256 5.373 5.822 2.391 -0.6954 1.5748 0.6571 35228TIP3 OH262257 1.465 5.189 0.836 0.0544 0.1890 -0.4486 35228TIP3 H162258 1.471 5.284 0.827 -1.9383 0.2404 -2.0071 35228TIP3 H262259 1.405 5.176 0.910 0.0097 0.1624 -0.4892 35229TIP3 OH262260 8.130 6.075 8.198 -0.1290 0.1719 -0.4572 35229TIP3 H162261 8.070 6.137 8.240 1.5160 2.1195 -0.8068 35229TIP3 H262262 8.117 6.088 8.105 0.4191 0.1976 -0.5337 35230TIP3 OH262263 5.021 8.816 9.490 -0.1582 0.4031 0.2128 35230TIP3 H162264 4.962 8.785 9.559 -1.4644 -0.8222 -1.3639 35230TIP3 H262265 5.027 8.911 9.504 -1.9643 0.4629 0.8627 35231TIP3 OH262266 2.211 6.819 3.045 0.3622 0.1748 0.0460 35231TIP3 H162267 2.243 6.887 2.985 -1.3765 0.5088 -0.5677 35231TIP3 H262268 2.273 6.747 3.034 0.6089 0.5774 -1.4922 35232TIP3 OH262269 1.040 5.319 3.647 0.1823 -0.1934 -0.2110 35232TIP3 H162270 0.972 5.344 3.584 -0.9648 -0.4828 0.8852 35232TIP3 H262271 1.115 5.295 3.592 -0.2466 1.0908 -1.4192 35233TIP3 OH262272 11.817 11.475 10.667 -0.8640 0.2861 -0.0722 35233TIP3 H162273 11.788 11.440 10.583 1.5828 -0.0038 -0.8703 35233TIP3 H262274 11.878 11.546 10.644 -0.6794 0.6620 1.4529 35234TIP3 OH262275 2.569 3.424 12.761 -0.1137 -0.5521 0.5159 35234TIP3 H162276 2.566 3.473 12.678 -1.0468 -2.0682 -0.3875 35234TIP3 H262277 2.483 3.439 12.800 -0.0302 -0.6390 0.7314 35235TIP3 OH262278 1.069 10.032 1.783 0.3729 -0.1139 0.4912 35235TIP3 H162279 1.057 10.023 1.688 -0.0274 -1.7722 0.6677 35235TIP3 H262280 1.158 10.066 1.793 0.2723 0.4611 -0.4858 35236TIP3 OH262281 9.659 10.110 3.881 -0.7472 0.2853 -0.9366 35236TIP3 H162282 9.685 10.170 3.811 -0.3666 1.0335 -0.1653 35236TIP3 H262283 9.737 10.102 3.936 -1.7042 1.5245 0.6769 35237TIP3 OH262284 0.329 10.090 0.470 0.1496 0.0197 -0.0277 35237TIP3 H162285 0.280 10.159 0.513 0.4243 0.5053 -0.4832 35237TIP3 H262286 0.338 10.021 0.536 -1.6702 -0.3500 -0.1128 35238TIP3 OH262287 1.586 9.436 10.805 -0.0884 0.5156 0.1545 35238TIP3 H162288 1.664 9.380 10.804 -0.6927 -0.3256 -0.4577 35238TIP3 H262289 1.518 9.385 10.761 -0.2245 2.3404 -1.9713 35239TIP3 OH262290 10.830 5.491 10.278 0.1232 0.5820 0.3623 35239TIP3 H162291 10.903 5.433 10.259 -0.8001 -0.7544 0.7458 35239TIP3 H262292 10.759 5.433 10.304 -0.6189 1.9345 1.5270 35240TIP3 OH262293 3.281 1.719 12.470 0.2980 0.0485 0.2873 35240TIP3 H162294 3.194 1.698 12.504 0.4672 -1.5961 -0.2516 35240TIP3 H262295 3.334 1.736 12.549 -0.4764 1.0702 0.6168 35241TIP3 OH262296 4.458 1.619 10.468 -0.4196 0.8269 0.5697 35241TIP3 H162297 4.494 1.707 10.459 0.9584 0.1988 -0.3929 35241TIP3 H262298 4.421 1.600 10.382 2.1777 -0.7022 -0.3297 35242TIP3 OH262299 1.239 6.539 9.943 0.4038 -0.4091 0.4890 35242TIP3 H162300 1.332 6.560 9.949 0.2536 0.4445 -0.0290 35242TIP3 H262301 1.220 6.541 9.849 -0.4388 0.8478 0.6568 35243TIP3 OH262302 9.339 9.204 10.390 -0.2132 0.4664 0.1774 35243TIP3 H162303 9.244 9.205 10.401 -0.2541 1.5865 -0.0672 35243TIP3 H262304 9.374 9.216 10.478 -0.3890 2.5940 0.0329 35244TIP3 OH262305 10.187 1.332 12.690 -0.0576 0.1561 -0.0004 35244TIP3 H162306 10.097 1.365 12.697 0.3248 1.2375 0.0140 35244TIP3 H262307 10.213 1.315 12.781 -0.4596 -0.7954 -0.0492 35245TIP3 OH262308 8.302 8.905 2.295 0.0488 -0.4125 -0.3370 35245TIP3 H162309 8.343 8.881 2.378 2.6837 -0.0339 -1.4322 35245TIP3 H262310 8.327 8.997 2.283 -1.3843 -0.0818 -0.9820 35246TIP3 OH262311 9.931 9.110 12.446 -0.0532 0.1817 0.1969 35246TIP3 H162312 10.006 9.142 12.395 0.5177 2.0696 2.0449 35246TIP3 H262313 9.854 9.143 12.400 0.3279 -0.1263 -0.6754 35247TIP3 OH262314 5.781 2.169 2.810 -0.4388 0.5342 0.3165 35247TIP3 H162315 5.833 2.151 2.732 0.0760 2.7652 0.0797 35247TIP3 H262316 5.800 2.096 2.869 0.2191 -0.4877 -1.1036 35248TIP3 OH262317 10.999 6.883 12.807 0.0736 -0.3033 -0.1933 35248TIP3 H162318 10.914 6.927 12.819 -2.9756 -4.9828 -1.8587 35248TIP3 H262319 11.001 6.816 12.875 1.2531 -1.8070 -1.6427 35249TIP3 OH262320 11.710 8.762 3.575 -0.7154 0.2423 0.5972 35249TIP3 H162321 11.673 8.676 3.595 -0.9673 0.1857 -0.0718 35249TIP3 H262322 11.653 8.824 3.621 -0.0553 0.0214 1.7479 35250TIP3 OH262323 6.069 6.314 0.552 0.1417 0.3433 0.2226 35250TIP3 H162324 6.034 6.341 0.637 -2.0755 -1.8464 0.1239 35250TIP3 H262325 5.997 6.328 0.491 0.3456 -1.6675 -0.5489 35251TIP3 OH262326 3.687 9.129 5.019 -0.3675 -0.1606 0.6313 35251TIP3 H162327 3.593 9.122 5.033 -0.4242 -0.3106 0.1947 35251TIP3 H262328 3.702 9.090 4.933 0.2055 -0.9254 1.0605 35252TIP3 OH262329 0.438 3.296 8.993 -0.1041 -0.4401 -0.6538 35252TIP3 H162330 0.359 3.241 8.990 -0.1921 -0.3038 -0.9493 35252TIP3 H262331 0.452 3.321 8.902 -0.3064 0.3601 -0.4763 35253TIP3 OH262332 10.906 3.706 8.320 -0.1440 -0.0855 -0.1641 35253TIP3 H162333 10.870 3.682 8.234 0.5009 0.2908 -0.5484 35253TIP3 H262334 10.953 3.788 8.304 -0.6887 0.4045 0.7230 35254TIP3 OH262335 7.893 7.046 12.120 -0.0813 -0.0147 -0.0255 35254TIP3 H162336 7.941 7.013 12.196 1.2388 -0.5362 -1.0600 35254TIP3 H262337 7.873 7.137 12.141 1.5232 0.2705 0.3665 35255TIP3 OH262338 7.472 7.463 0.458 0.9385 -0.1014 -0.3571 35255TIP3 H162339 7.512 7.524 0.520 1.6455 0.1516 -1.0359 35255TIP3 H262340 7.477 7.378 0.501 -2.0301 0.5684 1.5427 35256TIP3 OH262341 11.884 6.613 9.191 0.7319 0.1343 0.4089 35256TIP3 H162342 11.822 6.670 9.146 0.3594 0.0950 0.8588 35256TIP3 H262343 11.897 6.655 9.276 0.2467 -0.5797 0.8526 35257TIP3 OH262344 5.530 10.964 9.558 0.3200 -0.4774 0.3191 35257TIP3 H162345 5.557 11.056 9.559 0.2334 -0.4204 -1.0569 35257TIP3 H262346 5.611 10.916 9.539 0.2528 -0.6446 0.4525 35258TIP3 OH262347 2.876 9.059 4.226 0.2301 0.2723 0.4588 35258TIP3 H162348 2.785 9.088 4.235 -0.7553 -2.7469 1.3594 35258TIP3 H262349 2.910 9.060 4.315 0.5986 0.0352 0.3216 35259TIP3 OH262350 1.077 3.873 0.045 -0.3482 -0.1702 0.3361 35259TIP3 H162351 1.028 3.838 -0.030 -0.2708 1.0831 -0.3295 35259TIP3 H262352 1.028 3.843 0.121 -0.0935 -1.9687 -0.1729 35260TIP3 OH262353 7.155 1.510 10.957 0.1199 0.4115 -0.3096 35260TIP3 H162354 7.089 1.539 11.020 1.4929 1.6892 0.6197 35260TIP3 H262355 7.117 1.433 10.915 -2.6655 2.0430 -1.0184 35261TIP3 OH262356 10.497 6.783 3.798 0.0860 -0.6446 0.2872 35261TIP3 H162357 10.545 6.862 3.825 1.3551 -1.5419 0.7503 35261TIP3 H262358 10.501 6.725 3.874 -0.5223 -1.3024 -0.1697 35262TIP3 OH262359 4.732 7.231 3.116 0.3796 -0.3481 0.0382 35262TIP3 H162360 4.791 7.220 3.190 -0.3583 -0.9345 0.5650 35262TIP3 H262361 4.729 7.325 3.101 -0.6334 -0.0549 1.7702 35263TIP3 OH262362 6.778 6.190 9.172 -0.1067 0.2896 -0.2122 35263TIP3 H162363 6.719 6.265 9.184 1.2912 1.3989 -0.0245 35263TIP3 H262364 6.779 6.176 9.077 -0.8272 0.1068 -0.2050 35264TIP3 OH262365 7.262 4.872 9.169 -0.4485 -0.5963 -0.6376 35264TIP3 H162366 7.303 4.801 9.119 -0.5213 -0.5130 -0.8150 35264TIP3 H262367 7.185 4.831 9.209 -0.7695 -0.4949 -1.1416 35265TIP3 OH262368 5.910 7.152 10.283 0.0008 -0.4771 0.0176 35265TIP3 H162369 5.993 7.104 10.288 -0.4467 -1.3863 -0.8549 35265TIP3 H262370 5.856 7.100 10.224 -0.3567 1.3600 -1.3788 35266TIP3 OH262371 5.272 3.144 11.859 0.6012 0.2758 0.5480 35266TIP3 H162372 5.322 3.065 11.839 1.6523 1.0647 0.0057 35266TIP3 H262373 5.337 3.209 11.883 -0.1019 1.4409 -0.5591 35267TIP3 OH262374 9.408 2.226 12.692 0.0742 -0.3017 0.3172 35267TIP3 H162375 9.352 2.246 12.616 2.3324 -1.0393 -1.6702 35267TIP3 H262376 9.430 2.312 12.728 1.0668 0.3118 -1.5641 35268TIP3 OH262377 2.346 4.484 3.326 -0.0948 -0.4406 0.6376 35268TIP3 H162378 2.284 4.430 3.375 -0.1315 1.1574 2.4621 35268TIP3 H262379 2.305 4.496 3.240 -1.7191 -0.4892 1.3722 35269TIP3 OH262380 10.607 8.030 9.641 0.6094 0.3001 -0.3854 35269TIP3 H162381 10.575 8.092 9.575 -0.6705 0.4638 0.3651 35269TIP3 H262382 10.555 8.049 9.719 -0.3654 -2.2341 -0.3540 35270TIP3 OH262383 11.185 10.761 1.270 0.4466 0.5146 -0.4854 35270TIP3 H162384 11.208 10.829 1.207 -0.8100 1.2773 -0.1501 35270TIP3 H262385 11.096 10.783 1.298 1.0208 0.3176 1.6915 35271TIP3 OH262386 7.862 3.695 8.577 -0.2336 0.2200 0.1300 35271TIP3 H162387 7.933 3.667 8.519 0.4485 0.4489 0.8412 35271TIP3 H262388 7.906 3.731 8.653 -1.0896 1.8250 -0.0806 35272TIP3 OH262389 2.502 6.337 0.348 0.5546 0.3625 0.5392 35272TIP3 H162390 2.464 6.398 0.285 0.9112 0.3367 0.2941 35272TIP3 H262391 2.429 6.282 0.376 0.1595 1.1143 1.0200 35273TIP3 OH262392 10.195 0.836 10.565 -0.0038 -0.0299 0.1889 35273TIP3 H162393 10.158 0.828 10.653 0.2799 -0.0299 0.3097 35273TIP3 H262394 10.162 0.920 10.533 1.1353 0.7176 0.9025 35274TIP3 OH262395 10.557 9.207 12.633 -0.2823 0.2721 0.0765 35274TIP3 H162396 10.569 9.264 12.558 0.1539 0.4854 0.3107 35274TIP3 H262397 10.567 9.118 12.597 -0.2355 0.3650 -0.1437 35275TIP3 OH262398 1.177 1.915 3.592 0.2041 0.0551 -0.0692 35275TIP3 H162399 1.199 1.962 3.672 1.3410 -1.1776 0.3865 35275TIP3 H262400 1.114 1.849 3.619 0.4460 -0.2405 -0.2215 35276TIP3 OH262401 7.289 8.226 11.501 0.6145 0.2105 -0.0646 35276TIP3 H162402 7.248 8.304 11.539 0.5370 0.2781 -0.2833 35276TIP3 H262403 7.259 8.226 11.410 0.4268 -0.2015 -0.0063 35277TIP3 OH262404 4.975 8.954 3.526 -0.0468 0.0432 -0.2110 35277TIP3 H162405 4.996 8.988 3.440 -1.6904 0.5588 -0.4325 35277TIP3 H262406 5.020 9.013 3.587 0.0453 0.4635 -0.6837 35278TIP3 OH262407 10.934 5.414 2.418 0.0121 -0.7568 0.1002 35278TIP3 H162408 10.913 5.321 2.424 1.5831 -1.2551 -1.4975 35278TIP3 H262409 10.871 5.456 2.477 -0.4345 -2.8471 1.2150 35279TIP3 OH262410 7.709 8.307 12.262 -0.2194 0.2292 1.1086 35279TIP3 H162411 7.665 8.347 12.187 -0.2646 -1.2509 0.3029 35279TIP3 H262412 7.645 8.314 12.333 0.2509 2.6698 1.3765 35280TIP3 OH262413 4.571 7.183 3.711 -0.0230 0.2328 0.4622 35280TIP3 H162414 4.511 7.199 3.638 -0.9749 0.2630 1.2327 35280TIP3 H262415 4.592 7.090 3.704 1.0715 0.5407 -0.7070 35281TIP3 OH262416 9.428 3.454 12.753 -0.1688 0.0563 -0.6724 35281TIP3 H162417 9.451 3.394 12.824 0.2554 0.0064 -0.8487 35281TIP3 H262418 9.500 3.517 12.750 -0.3001 0.1993 -0.9000 35282TIP3 OH262419 3.688 1.300 3.523 0.4752 0.4517 0.2539 35282TIP3 H162420 3.642 1.219 3.544 0.0653 0.2647 -1.3145 35282TIP3 H262421 3.725 1.286 3.436 1.5657 1.4544 0.5278 35283TIP3 OH262422 3.505 5.182 12.331 -0.0733 -0.5214 0.0305 35283TIP3 H162423 3.487 5.179 12.237 1.6748 -0.9590 -0.3185 35283TIP3 H262424 3.558 5.104 12.349 1.4690 0.6740 0.9386 35284TIP3 OH262425 1.604 8.744 8.301 -0.0642 0.1451 0.2396 35284TIP3 H162426 1.518 8.785 8.313 0.5229 0.9710 1.8632 35284TIP3 H262427 1.588 8.651 8.316 -0.1897 0.6116 3.9359 35285TIP3 OH262428 10.174 7.559 3.603 0.3887 0.1327 0.1157 35285TIP3 H162429 10.236 7.633 3.600 0.8332 -0.2367 0.0375 35285TIP3 H262430 10.201 7.508 3.679 -1.3723 1.2817 1.5834 35286TIP3 OH262431 3.150 5.026 0.386 -0.5848 0.2852 -0.1212 35286TIP3 H162432 3.196 5.097 0.430 -0.5883 0.4241 -0.3403 35286TIP3 H262433 3.208 4.951 0.396 -0.9382 0.1162 0.7975 35287TIP3 OH262434 5.185 1.011 8.912 0.3051 -0.4639 -0.4468 35287TIP3 H162435 5.152 1.094 8.946 1.6984 0.2848 -0.8246 35287TIP3 H262436 5.246 1.037 8.842 -0.0194 -1.8442 -1.2777 35288TIP3 OH262437 5.529 7.058 0.043 0.1389 0.1633 0.0687 35288TIP3 H162438 5.618 7.093 0.046 0.1805 0.0133 1.6872 35288TIP3 H262439 5.473 7.134 0.027 0.5298 0.2939 -0.7198 35289TIP3 OH262440 7.693 10.026 10.960 -0.4111 0.0712 -0.1378 35289TIP3 H162441 7.620 9.981 10.918 -1.0383 0.0838 0.9067 35289TIP3 H262442 7.669 10.030 11.052 0.9495 0.0151 0.2407 35290TIP3 OH262443 9.705 2.627 8.616 0.0918 0.3411 0.0217 35290TIP3 H162444 9.615 2.608 8.590 -0.0240 1.9108 -0.8378 35290TIP3 H262445 9.740 2.683 8.546 2.2460 -1.4198 -0.4316 35291TIP3 OH262446 7.620 11.176 9.288 -0.0015 0.7184 -0.0545 35291TIP3 H162447 7.585 11.258 9.324 -2.7504 0.7304 -2.3910 35291TIP3 H262448 7.572 11.107 9.334 0.8093 0.4474 0.4213 35292TIP3 OH262449 6.192 3.530 9.359 -0.0734 0.2265 -0.3008 35292TIP3 H162450 6.245 3.471 9.306 1.2906 1.0477 0.1125 35292TIP3 H262451 6.122 3.559 9.301 0.1784 -0.5141 -0.9917 35293TIP3 OH262452 7.513 4.806 11.343 0.4966 -0.1907 0.5234 35293TIP3 H162453 7.545 4.729 11.298 -0.1007 -0.0823 -0.1090 35293TIP3 H262454 7.592 4.850 11.376 0.8195 -1.2359 1.1996 35294TIP3 OH262455 6.687 0.637 2.588 -0.0120 0.5274 -0.2163 35294TIP3 H162456 6.756 0.604 2.645 -0.6695 -2.1939 -0.8401 35294TIP3 H262457 6.620 0.670 2.648 -0.4794 -1.8351 0.7138 35295TIP3 OH262458 0.216 4.348 11.668 -0.1449 0.0781 -0.2613 35295TIP3 H162459 0.276 4.379 11.600 -0.9817 2.2504 -0.0804 35295TIP3 H262460 0.244 4.258 11.684 2.7370 0.8009 -0.5503 35296TIP3 OH262461 6.203 1.877 10.089 -0.0047 0.1092 -0.0872 35296TIP3 H162462 6.227 1.848 10.001 0.1475 0.4911 -0.1699 35296TIP3 H262463 6.155 1.803 10.126 -1.1585 0.4147 -0.9340 35297TIP3 OH262464 1.730 7.131 11.145 -0.2204 0.1636 0.5383 35297TIP3 H162465 1.791 7.059 11.160 0.7347 1.0377 1.0799 35297TIP3 H262466 1.786 7.209 11.145 -1.3067 0.9687 0.7265 35298TIP3 OH262467 6.232 3.583 9.715 -0.1652 0.5378 0.4276 35298TIP3 H162468 6.299 3.517 9.735 0.9060 1.3373 -0.3745 35298TIP3 H262469 6.159 3.533 9.678 -0.8991 -0.6032 3.1445 35299TIP3 OH262470 7.769 1.332 10.201 0.1328 -0.3215 -0.2561 35299TIP3 H162471 7.753 1.309 10.109 -0.1288 -2.2114 0.2152 35299TIP3 H262472 7.685 1.319 10.244 0.0330 1.4023 0.1338 35300TIP3 OH262473 5.804 8.254 10.966 -0.3949 0.1421 -0.1770 35300TIP3 H162474 5.721 8.247 10.919 0.7740 0.6621 -2.4820 35300TIP3 H262475 5.835 8.343 10.949 1.1554 -0.3830 -0.3306 35301TIP3 OH262476 2.864 0.768 3.020 -0.6924 1.1084 -0.4442 35301TIP3 H162477 2.775 0.803 3.026 -0.4161 1.6261 0.9568 35301TIP3 H262478 2.919 0.835 3.061 0.1256 0.0582 0.2171 35302TIP3 OH262479 3.326 6.093 8.637 0.0224 -0.8408 -0.0363 35302TIP3 H162480 3.313 6.186 8.621 -1.4560 -1.1815 -1.0855 35302TIP3 H262481 3.420 6.080 8.628 0.5150 0.8219 1.9432 35303TIP3 OH262482 9.391 4.873 3.650 0.3767 -0.2594 -0.5645 35303TIP3 H162483 9.361 4.806 3.589 1.0357 -0.6395 -0.4823 35303TIP3 H262484 9.425 4.943 3.595 1.4352 -0.8193 -0.6378 35304TIP3 OH262485 7.646 5.120 9.607 0.1223 -0.8242 -0.4856 35304TIP3 H162486 7.674 5.212 9.610 -1.8564 -0.1896 0.2379 35304TIP3 H262487 7.720 5.071 9.644 0.2513 0.7570 1.5416 35305TIP3 OH262488 7.668 4.926 10.272 -0.0032 0.1361 0.0258 35305TIP3 H162489 7.722 4.938 10.351 -2.2799 0.2420 1.6612 35305TIP3 H262490 7.637 5.014 10.251 0.6056 0.1120 -1.0460 35306TIP3 OH262491 5.145 9.493 8.958 -0.1654 0.0218 -0.8080 35306TIP3 H162492 5.181 9.582 8.966 0.1692 -0.2253 0.9263 35306TIP3 H262493 5.091 9.496 8.879 -0.9978 2.0890 -0.2401 35307TIP3 OH262494 2.365 0.608 10.699 -0.6987 -0.2984 0.1067 35307TIP3 H162495 2.370 0.660 10.619 -1.8123 0.3762 0.4460 35307TIP3 H262496 2.425 0.535 10.684 1.7302 1.5907 0.0108 35308TIP3 OH262497 4.086 9.649 12.881 -0.1037 0.2476 -0.4111 35308TIP3 H162498 4.086 9.745 12.877 -0.7839 0.2467 -0.6736 35308TIP3 H262499 4.134 9.622 12.803 -1.6659 0.3655 -1.4520 35309TIP3 OH262500 10.424 1.253 12.547 0.0595 0.5163 0.3120 35309TIP3 H162501 10.488 1.302 12.600 1.5621 -1.4996 0.4984 35309TIP3 H262502 10.339 1.276 12.585 0.6685 2.7481 0.5154 35310TIP3 OH262503 0.138 10.983 2.300 0.3180 -0.1313 -0.1823 35310TIP3 H162504 0.086 10.921 2.351 -0.3096 -0.5638 -1.3199 35310TIP3 H262505 0.150 10.941 2.215 0.8810 0.8048 -0.5827 35311TIP3 OH262506 11.623 0.791 1.638 0.3495 -0.2292 -0.2779 35311TIP3 H162507 11.639 0.697 1.624 -1.0933 -0.8752 1.8531 35311TIP3 H262508 11.539 0.807 1.594 1.6700 0.6773 -2.6175 35312TIP3 OH262509 10.774 8.099 2.238 -0.3323 -0.2955 0.1582 35312TIP3 H162510 10.860 8.057 2.241 1.3989 2.9575 -0.1173 35312TIP3 H262511 10.753 8.103 2.145 -1.2357 -1.7479 0.2560 35313TIP3 OH262512 0.949 5.023 3.888 0.5428 0.3415 -0.2805 35313TIP3 H162513 0.911 4.981 3.965 -0.0194 0.8718 -0.2641 35313TIP3 H262514 0.880 5.081 3.856 0.0436 -1.2156 -2.2765 35314TIP3 OH262515 10.490 8.449 0.847 -0.0982 0.2548 0.0077 35314TIP3 H162516 10.538 8.477 0.769 -0.0622 0.0659 -0.0388 35314TIP3 H262517 10.459 8.360 0.826 0.6179 -0.1284 0.5162 35315TIP3 OH262518 8.680 4.646 0.990 -0.2556 -0.0840 -0.4283 35315TIP3 H162519 8.773 4.667 0.990 0.1744 -1.7457 1.5618 35315TIP3 H262520 8.666 4.601 0.906 -0.3329 3.8483 -2.8152 35316TIP3 OH262521 11.493 1.097 11.359 0.2426 0.4464 -0.2703 35316TIP3 H162522 11.465 1.014 11.398 0.9851 -0.5491 -1.8024 35316TIP3 H262523 11.581 1.081 11.327 -0.1942 1.3428 -2.0249 35317TIP3 OH262524 0.373 1.325 1.109 -0.5427 0.1656 0.7124 35317TIP3 H162525 0.416 1.371 1.181 -0.5066 -0.2267 0.9413 35317TIP3 H262526 0.286 1.365 1.105 0.7548 3.1180 -1.7034 35318TIP3 OH262527 0.835 4.527 4.463 -0.7563 0.2449 0.2277 35318TIP3 H162528 0.744 4.507 4.483 -0.7994 0.6104 0.4162 35318TIP3 H262529 0.872 4.559 4.545 -0.2636 -0.5598 0.3269 35319TIP3 OH262530 6.688 5.121 11.098 0.4594 -0.8871 -0.2542 35319TIP3 H162531 6.613 5.072 11.064 0.5848 -1.2673 0.0092 35319TIP3 H262532 6.665 5.213 11.083 -0.7909 -0.9013 1.2660 35320TIP3 OH262533 7.933 2.579 10.587 0.1335 0.4127 0.0401 35320TIP3 H162534 7.895 2.587 10.675 -0.6928 -0.4150 -0.2242 35320TIP3 H262535 7.867 2.530 10.537 0.7142 0.6382 -0.9703 35321TIP3 OH262536 0.270 1.166 3.042 0.4689 0.0665 -0.1535 35321TIP3 H162537 0.337 1.098 3.046 0.0012 -0.5216 -1.7040 35321TIP3 H262538 0.243 1.178 3.134 1.0347 -1.3525 0.2271 35322TIP3 OH262539 9.143 1.578 0.212 -0.0004 -0.9218 0.7035 35322TIP3 H162540 9.185 1.647 0.263 0.7332 -2.3405 2.1263 35322TIP3 H262541 9.214 1.516 0.194 -1.0259 -2.2969 1.2477 35323TIP3 OH262542 10.047 5.287 0.135 -0.0372 -0.1880 -0.1800 35323TIP3 H162543 10.090 5.203 0.123 0.2171 0.2842 -3.3590 35323TIP3 H262544 9.965 5.265 0.179 1.4809 -1.6005 2.1640 35324TIP3 OH262545 9.365 3.239 3.107 0.1142 -0.4563 -0.2618 35324TIP3 H162546 9.433 3.237 3.175 -0.5315 0.6766 0.4477 35324TIP3 H262547 9.350 3.147 3.085 2.2712 -0.7033 -0.8622 35325TIP3 OH262548 10.452 4.092 12.641 0.7937 -0.0828 0.1615 35325TIP3 H162549 10.398 4.111 12.718 -2.3427 -1.0967 -1.6270 35325TIP3 H262550 10.448 3.997 12.631 -0.8865 0.1496 -2.4742 35326TIP3 OH262551 3.581 7.003 11.074 0.9103 0.6956 -0.1505 35326TIP3 H162552 3.637 7.077 11.095 -0.1018 1.5107 -0.2600 35326TIP3 H262553 3.492 7.034 11.090 0.5020 -0.7869 0.6832 35327TIP3 OH262554 0.128 6.768 10.899 0.7842 0.2607 -0.3623 35327TIP3 H162555 0.150 6.835 10.834 -1.2382 1.6344 0.2628 35327TIP3 H262556 0.170 6.797 10.980 -0.6717 1.2255 0.0838 35328TIP3 OH262557 2.492 10.430 1.958 0.0601 0.2245 -0.2842 35328TIP3 H162558 2.491 10.523 1.980 2.4169 0.5737 -1.3488 35328TIP3 H262559 2.476 10.385 2.041 0.4832 1.5555 0.5415 35329TIP3 OH262560 4.690 4.996 1.849 0.0636 1.3062 0.4881 35329TIP3 H162561 4.645 5.017 1.767 1.2241 -0.0863 -0.5576 35329TIP3 H262562 4.782 4.988 1.824 0.4460 0.9010 1.9520 35330TIP3 OH262563 11.055 8.907 11.420 0.2263 0.3486 -0.5563 35330TIP3 H162564 10.980 8.903 11.480 0.7666 1.9943 0.2932 35330TIP3 H262565 11.107 8.981 11.452 0.7043 1.0859 -2.8701 35331TIP3 OH262566 8.182 9.072 11.188 0.4429 -0.3315 -0.4538 35331TIP3 H162567 8.148 8.986 11.161 0.5894 -0.3366 -0.6220 35331TIP3 H262568 8.258 9.051 11.243 -0.1899 -0.3348 0.4434 35332TIP3 OH262569 0.423 6.399 10.786 0.3595 0.0073 -0.1901 35332TIP3 H162570 0.387 6.354 10.710 -1.5084 -1.4804 1.4747 35332TIP3 H262571 0.346 6.429 10.835 1.5051 1.0517 1.0670 35333TIP3 OH262572 4.388 10.934 2.010 0.4334 0.3834 0.0534 35333TIP3 H162573 4.388 11.029 2.009 -0.7349 0.4509 1.8218 35333TIP3 H262574 4.349 10.909 1.927 2.7262 1.3365 -1.4127 35334TIP3 OH262575 10.671 3.893 11.772 0.2605 0.1871 0.2069 35334TIP3 H162576 10.707 3.981 11.767 0.2791 0.1568 -0.2483 35334TIP3 H262577 10.613 3.886 11.696 0.3089 -0.2137 0.2017 35335TIP3 OH262578 3.872 4.322 3.029 -0.0453 -0.0517 -0.0163 35335TIP3 H162579 3.784 4.283 3.031 0.3211 -0.9192 -0.6088 35335TIP3 H262580 3.865 4.398 3.087 -1.0889 -0.3246 0.2388 35336TIP3 OH262581 3.614 6.032 12.877 0.1556 -0.1234 0.0944 35336TIP3 H162582 3.589 5.951 12.832 0.9623 0.0509 -0.7074 35336TIP3 H262583 3.658 6.084 12.809 -1.3345 1.4747 0.3100 35337TIP3 OH262584 2.452 3.170 1.164 0.7254 -0.4150 0.3379 35337TIP3 H162585 2.439 3.118 1.085 -0.2727 -1.1213 0.9461 35337TIP3 H262586 2.374 3.225 1.170 0.9669 -0.0980 0.6307 35338TIP3 OH262587 6.160 11.608 1.499 -0.4885 0.5586 0.3475 35338TIP3 H162588 6.116 11.588 1.582 1.9968 -0.6887 1.4539 35338TIP3 H262589 6.235 11.662 1.524 0.8239 -0.6025 -0.9564 35339TIP3 OH262590 2.811 2.195 11.876 -0.3344 0.0244 0.6331 35339TIP3 H162591 2.782 2.104 11.880 0.4397 -0.1995 1.4779 35339TIP3 H262592 2.738 2.241 11.834 0.4783 -1.4410 -2.7232 35340TIP3 OH262593 10.875 2.184 10.469 0.0443 -0.3056 -0.1942 35340TIP3 H162594 10.965 2.195 10.501 -0.8668 2.0585 1.8283 35340TIP3 H262595 10.849 2.098 10.500 0.8616 -0.0652 1.2250 35341TIP3 OH262596 8.562 8.577 11.982 0.2318 0.3476 -0.5036 35341TIP3 H162597 8.573 8.603 12.074 1.2838 -0.2318 -0.4436 35341TIP3 H262598 8.583 8.656 11.932 0.1521 0.5255 -0.2598 35342TIP3 OH262599 10.579 9.356 9.481 0.1642 -0.2446 0.1906 35342TIP3 H162600 10.642 9.299 9.434 -0.5706 -0.6818 -0.2909 35342TIP3 H262601 10.529 9.296 9.536 -0.7245 -0.1038 -0.4365 35343TIP3 OH262602 5.282 8.319 8.885 -0.7310 -0.3076 0.0206 35343TIP3 H162603 5.338 8.344 8.811 -0.1124 0.2946 0.6694 35343TIP3 H262604 5.227 8.396 8.900 0.2206 0.1871 1.1486 35344TIP3 OH262605 0.455 5.115 8.375 0.1117 0.0124 -0.0190 35344TIP3 H162606 0.511 5.121 8.298 0.1983 -0.5461 -0.0049 35344TIP3 H262607 0.369 5.092 8.340 0.1581 -0.2737 0.0499 35345TIP3 OH262608 0.112 2.717 2.627 0.3199 0.0256 -0.7436 35345TIP3 H162609 0.151 2.779 2.566 1.4534 -1.2921 -1.4352 35345TIP3 H262610 0.122 2.758 2.713 2.4761 0.1764 -0.9998 35346TIP3 OH262611 1.312 4.358 2.309 -0.1803 0.9668 0.4791 35346TIP3 H162612 1.236 4.322 2.355 -0.4960 0.4938 -0.4077 35346TIP3 H262613 1.381 4.293 2.322 -0.4500 0.5311 -0.2365 35347TIP3 OH262614 5.212 6.940 3.513 -0.2839 -0.3899 -0.1925 35347TIP3 H162615 5.164 6.876 3.460 -2.3898 1.3675 -0.5517 35347TIP3 H262616 5.213 7.020 3.459 1.4330 0.1796 0.6196 35348TIP3 OH262617 5.425 6.496 8.937 0.0641 0.1142 0.5901 35348TIP3 H162618 5.466 6.472 9.020 0.9528 1.0922 0.4614 35348TIP3 H262619 5.479 6.568 8.904 -0.5124 0.0067 -0.6446 35349TIP3 OH262620 0.065 7.716 0.835 0.0970 0.7126 -0.2531 35349TIP3 H162621 0.098 7.642 0.785 -2.8360 -0.5808 -0.4554 35349TIP3 H262622 0.125 7.724 0.909 1.0667 -1.2080 -0.7907 35350TIP3 OH262623 6.203 9.674 1.941 -0.3323 0.0258 -0.2738 35350TIP3 H162624 6.247 9.721 1.870 -1.6841 -0.9788 -1.8633 35350TIP3 H262625 6.141 9.738 1.977 -1.3026 -0.1263 -1.6049 35351TIP3 OH262626 11.819 0.379 1.432 0.6129 0.5505 0.0981 35351TIP3 H162627 11.743 0.405 1.484 1.1196 1.3165 0.4515 35351TIP3 H262628 11.860 0.308 1.483 1.6574 1.9336 1.2481 35352TIP3 OH262629 1.478 8.643 0.389 0.0922 -0.0019 -0.0440 35352TIP3 H162630 1.466 8.560 0.342 2.0901 0.0265 -0.6945 35352TIP3 H262631 1.431 8.707 0.336 0.0204 -0.4290 -0.5054 35353TIP3 OH262632 6.727 9.626 3.437 0.0543 -0.6454 0.5654 35353TIP3 H162633 6.734 9.540 3.477 1.1821 -1.3566 -1.0326 35353TIP3 H262634 6.752 9.612 3.346 -1.9488 0.9520 -0.3216 35354TIP3 OH262635 6.476 1.194 2.555 0.2242 0.0964 0.4111 35354TIP3 H162636 6.550 1.140 2.528 -0.4099 -0.2618 -0.6825 35354TIP3 H262637 6.501 1.283 2.529 -0.1729 -0.1769 -0.9960 35355TIP3 OH262638 6.865 10.078 11.947 0.2431 -0.6950 0.1976 35355TIP3 H162639 6.848 9.990 11.982 -2.0710 -0.2650 0.3217 35355TIP3 H262640 6.888 10.130 12.024 -0.6079 -0.7224 0.4881 35356TIP3 OH262641 7.063 0.333 9.319 0.1808 0.1920 -0.2595 35356TIP3 H162642 6.970 0.357 9.319 -0.0441 -0.6086 0.8070 35356TIP3 H262643 7.097 0.368 9.402 0.7156 0.0669 -0.4215 35357TIP3 OH262644 5.033 9.795 1.886 0.0097 -0.1363 -0.1383 35357TIP3 H162645 5.125 9.772 1.874 -0.1135 -0.6447 -0.1151 35357TIP3 H262646 4.987 9.711 1.891 -0.3892 0.1044 0.3675 35358TIP3 OH262647 11.641 8.343 9.384 -0.5099 0.0860 -0.2227 35358TIP3 H162648 11.682 8.423 9.418 -2.3819 0.2404 1.8795 35358TIP3 H262649 11.602 8.371 9.301 2.2091 0.2892 -1.5384 35359TIP3 OH262650 9.161 6.546 0.281 -0.2123 -0.0830 -0.5199 35359TIP3 H162651 9.217 6.493 0.339 -1.4899 -1.5559 -0.5792 35359TIP3 H262652 9.200 6.634 0.285 0.7676 -0.5373 1.2000 35360TIP3 OH262653 5.945 6.895 9.644 -0.3545 0.1808 -0.0628 35360TIP3 H162654 5.932 6.802 9.662 -0.1951 0.2456 0.3914 35360TIP3 H262655 5.996 6.896 9.563 1.4375 -0.1908 0.9889 35361TIP3 OH262656 4.100 6.392 12.706 0.2685 -0.6329 0.2450 35361TIP3 H162657 4.081 6.477 12.668 -0.1601 -0.0820 1.6156 35361TIP3 H262658 4.195 6.389 12.713 0.3402 -0.6514 -0.6130 35362TIP3 OH262659 11.898 7.465 3.073 -0.4244 0.1959 0.1983 35362TIP3 H162660 11.815 7.498 3.039 -1.5510 -2.1032 0.5281 35362TIP3 H262661 11.875 7.386 3.121 2.1858 -2.0778 -1.8896 35363TIP3 OH262662 2.321 11.415 0.580 0.0292 -0.4251 -0.2633 35363TIP3 H162663 2.361 11.328 0.582 0.8597 -0.1103 -1.7314 35363TIP3 H262664 2.310 11.434 0.486 -0.1248 1.0481 0.0317 35364TIP3 OH262665 8.363 2.649 1.878 0.0132 0.2030 -0.0419 35364TIP3 H162666 8.412 2.675 1.799 -0.3347 -0.3880 -0.4586 35364TIP3 H262667 8.285 2.606 1.845 0.6283 -1.5066 0.6059 35365TIP3 OH262668 10.781 3.471 4.619 -0.0872 0.1598 -0.3279 35365TIP3 H162669 10.771 3.394 4.674 -0.4651 0.1259 -0.4391 35365TIP3 H262670 10.757 3.545 4.676 0.5855 0.2297 -0.1266 35366TIP3 OH262671 11.324 9.345 1.344 -0.3283 -0.0832 -0.1046 35366TIP3 H162672 11.371 9.418 1.305 0.1984 -0.9731 -1.1682 35366TIP3 H262673 11.382 9.314 1.413 -0.5547 0.4792 0.3547 35367TIP3 OH262674 9.887 8.399 1.111 0.0907 -0.5445 -0.1157 35367TIP3 H162675 9.922 8.469 1.056 -1.0987 0.1548 -0.0024 35367TIP3 H262676 9.963 8.365 1.158 1.0364 -0.7582 -1.7190 35368TIP3 OH262677 10.450 6.599 3.997 -0.1584 0.7136 0.5214 35368TIP3 H162678 10.526 6.540 3.989 -0.5397 0.3301 -0.3986 35368TIP3 H262679 10.377 6.541 4.018 -0.2441 1.0531 1.1653 35369TIP3 OH262680 3.088 0.679 9.353 0.3045 0.1944 0.1271 35369TIP3 H162681 3.108 0.629 9.273 0.3093 0.3093 0.0570 35369TIP3 H262682 2.997 0.703 9.344 0.2161 -0.0634 0.3033 35370TIP3 OH262683 6.244 5.586 3.043 0.5107 0.3555 0.1727 35370TIP3 H162684 6.246 5.677 3.013 -0.6347 0.4757 0.3984 35370TIP3 H262685 6.215 5.592 3.134 -2.6581 -0.3478 -0.6514 35371TIP3 OH262686 11.516 1.377 11.222 -0.5583 0.4840 -0.0446 35371TIP3 H162687 11.544 1.289 11.249 -0.8860 0.2674 -0.3978 35371TIP3 H262688 11.598 1.426 11.214 -0.2361 -0.1873 -1.2213 35372TIP3 OH262689 10.530 8.380 9.698 0.1676 1.2235 0.1584 35372TIP3 H162690 10.471 8.364 9.624 1.1223 -0.5802 -0.2593 35372TIP3 H262691 10.610 8.413 9.657 1.0742 -0.7690 0.2366 35373TIP3 OH262692 0.253 0.568 10.110 -0.4630 0.2741 -0.5961 35373TIP3 H162693 0.338 0.548 10.070 -0.3991 -0.1967 -0.2320 35373TIP3 H262694 0.272 0.572 10.204 -1.1253 -1.4194 -0.3478 35374TIP3 OH262695 10.055 5.787 12.860 -0.2328 -0.1823 -0.6607 35374TIP3 H162696 10.046 5.693 12.878 2.0774 -0.2002 0.8125 35374TIP3 H262697 9.988 5.828 12.914 -0.9797 -0.9461 -0.9871 35375TIP3 OH262698 9.459 3.623 9.418 -0.0556 0.4563 0.2895 35375TIP3 H162699 9.412 3.652 9.496 1.2821 2.2290 0.4783 35375TIP3 H262700 9.446 3.692 9.354 0.4276 -0.0959 -0.4275 35376TIP3 OH262701 4.516 11.622 11.738 0.0108 -0.2539 0.0255 35376TIP3 H162702 4.464 11.674 11.677 1.2590 1.7256 0.5304 35376TIP3 H262703 4.507 11.532 11.708 -2.7656 0.1316 -0.5361 35377TIP3 OH262704 2.737 3.450 0.165 -0.1170 -0.2130 -0.6938 35377TIP3 H162705 2.751 3.479 0.255 -0.7247 0.2267 -0.7351 35377TIP3 H262706 2.701 3.362 0.174 0.6139 -0.5014 -0.5340 35378TIP3 OH262707 8.222 2.367 9.833 -0.4423 0.1694 0.5229 35378TIP3 H162708 8.127 2.382 9.828 -0.5785 -0.3616 1.2552 35378TIP3 H262709 8.235 2.332 9.921 0.7364 2.2951 1.2591 35379TIP3 OH262710 6.208 0.312 8.787 0.1425 0.0213 -0.5397 35379TIP3 H162711 6.191 0.277 8.699 -0.3533 -0.4386 -0.2685 35379TIP3 H262712 6.188 0.239 8.846 -1.0203 0.7849 0.0558 35380TIP3 OH262713 7.616 0.100 1.394 -0.0681 -0.4117 0.2178 35380TIP3 H162714 7.557 0.101 1.470 1.3467 1.2476 1.3563 35380TIP3 H262715 7.567 0.145 1.325 -0.8378 -0.7106 0.5539 35381TIP3 OH262716 11.264 1.764 2.270 0.1935 0.2897 0.3343 35381TIP3 H162717 11.268 1.797 2.359 -0.2387 -0.9724 0.8493 35381TIP3 H262718 11.228 1.836 2.218 -1.2642 0.4376 1.5012 35382TIP3 OH262719 2.260 10.433 10.031 -0.0495 -0.0276 -0.1946 35382TIP3 H162720 2.305 10.370 10.087 1.0688 -0.9462 -2.0368 35382TIP3 H262721 2.317 10.509 10.030 -0.7638 0.5667 0.9753 35383TIP3 OH262722 0.221 0.876 10.371 -0.4915 -0.0418 -0.3365 35383TIP3 H162723 0.152 0.831 10.420 0.2081 -1.1672 -0.3368 35383TIP3 H262724 0.258 0.939 10.433 0.4850 -1.5525 0.6919 35384TIP3 OH262725 1.193 8.901 0.793 -0.3728 -0.3586 0.2213 35384TIP3 H162726 1.234 8.985 0.813 1.1621 -0.9975 -0.1029 35384TIP3 H262727 1.103 8.910 0.825 -0.9279 2.1425 -1.6825 35385TIP3 OH262728 2.627 3.912 2.697 -0.2808 0.0547 -0.1054 35385TIP3 H162729 2.668 3.999 2.700 -0.5933 0.2017 -0.1163 35385TIP3 H262730 2.655 3.876 2.613 -1.1694 0.6452 -0.6696 35386TIP3 OH262731 5.270 10.948 12.813 0.6062 -0.3168 -0.0760 35386TIP3 H162732 5.180 10.941 12.779 1.0431 -0.6355 -1.2213 35386TIP3 H262733 5.306 11.025 12.769 0.6292 0.3495 1.0632 35387TIP3 OH262734 1.699 11.904 10.084 -0.2006 0.0496 0.0516 35387TIP3 H162735 1.786 11.889 10.121 0.4558 1.0317 -0.9970 35387TIP3 H262736 1.638 11.869 10.149 0.9878 -1.2040 0.5313 35388TIP3 OH262737 6.762 9.816 8.035 -0.4002 -0.3217 -0.1032 35388TIP3 H162738 6.855 9.794 8.043 -0.4363 -0.9380 -1.1491 35388TIP3 H262739 6.716 9.734 8.055 -0.8878 0.5659 3.0163 35389TIP3 OH262740 2.335 3.942 11.712 -0.0467 -0.3648 0.3882 35389TIP3 H162741 2.291 3.975 11.633 -0.5284 0.8238 1.1242 35389TIP3 H262742 2.296 3.856 11.727 -1.1832 0.1061 0.2664 35390TIP3 OH262743 2.008 11.706 1.973 0.1852 0.1431 -0.2836 35390TIP3 H162744 2.068 11.719 2.047 0.8177 -0.3473 -0.7014 35390TIP3 H262745 1.922 11.733 2.007 0.2111 -1.3065 1.0550 35391TIP3 OH262746 3.469 8.553 2.220 -0.2034 -0.7670 -0.1492 35391TIP3 H162747 3.471 8.542 2.125 -0.2399 1.3513 -0.4618 35391TIP3 H262748 3.504 8.472 2.255 3.2341 -0.3364 -2.1291 35392TIP3 OH262749 1.823 10.452 2.064 0.3766 0.4313 0.3076 35392TIP3 H162750 1.851 10.438 1.974 1.2717 -0.2704 0.6823 35392TIP3 H262751 1.789 10.542 2.065 -1.4024 -0.1798 -1.1466 35393TIP3 OH262752 7.216 6.511 2.362 -0.5993 -0.6463 0.1063 35393TIP3 H162753 7.213 6.449 2.435 1.0455 -0.7934 0.0853 35393TIP3 H262754 7.153 6.476 2.298 -0.9328 -1.3590 0.8096 35394TIP3 OH262755 9.707 8.172 1.100 0.6510 0.2312 0.3369 35394TIP3 H162756 9.762 8.164 1.178 -0.2629 -1.0299 0.8850 35394TIP3 H262757 9.730 8.257 1.063 3.0279 -0.2835 0.4708 35395TIP3 OH262758 1.549 7.166 11.754 0.0281 0.4895 0.0873 35395TIP3 H162759 1.639 7.194 11.768 -0.3304 0.6339 2.3968 35395TIP3 H262760 1.554 7.105 11.680 1.9446 0.7848 -0.0644 35396TIP3 OH262761 6.391 5.475 0.239 0.1632 0.0443 -0.2401 35396TIP3 H162762 6.405 5.384 0.267 -1.0074 -0.2090 -0.3811 35396TIP3 H262763 6.416 5.528 0.315 0.0723 -0.4513 0.1461 35397TIP3 OH262764 4.693 11.229 8.169 -0.3498 0.4743 -0.7580 35397TIP3 H162765 4.679 11.180 8.250 2.4384 0.4746 -0.1754 35397TIP3 H262766 4.627 11.196 8.109 -1.9588 -0.1235 1.2353 35398TIP3 OH262767 0.393 3.055 2.740 0.4017 -0.6197 0.5116 35398TIP3 H162768 0.458 3.005 2.790 1.3069 0.9070 0.9123 35398TIP3 H262769 0.358 2.992 2.676 1.1861 -1.8671 1.2791 35399TIP3 OH262770 11.474 3.742 12.279 -0.0792 -0.1621 -0.4843 35399TIP3 H162771 11.499 3.766 12.368 -0.0431 -0.7033 -0.3451 35399TIP3 H262772 11.415 3.812 12.251 0.8974 0.6725 -0.4997 35400TIP3 OH262773 9.586 11.420 11.301 -0.1107 -0.0325 0.2698 35400TIP3 H162774 9.556 11.405 11.390 0.8098 -1.2462 0.4064 35400TIP3 H262775 9.649 11.492 11.307 -0.3956 0.1947 0.5199 35401TIP3 OH262776 7.399 7.327 11.049 -0.7726 0.1669 -0.7304 35401TIP3 H162777 7.488 7.354 11.071 -0.8977 0.0104 -0.0197 35401TIP3 H262778 7.410 7.248 10.996 -0.5126 -0.4268 0.1937 35402TIP3 OH262779 6.317 0.213 4.429 0.3796 0.4204 0.0747 35402TIP3 H162780 6.412 0.220 4.436 0.6852 -1.5925 -1.1946 35402TIP3 H262781 6.283 0.270 4.498 2.5280 0.1284 1.4502 35403TIP3 OH262782 1.306 1.159 0.739 0.1547 -0.7356 0.7234 35403TIP3 H162783 1.263 1.242 0.718 0.8663 -0.3677 0.7059 35403TIP3 H262784 1.330 1.167 0.831 0.5694 -0.7703 0.6180 35404TIP3 OH262785 6.101 6.441 1.484 0.1758 -0.2532 0.2459 35404TIP3 H162786 6.115 6.358 1.438 -0.2181 0.0931 -0.5187 35404TIP3 H262787 6.041 6.420 1.555 -2.0394 -0.1718 -1.4932 35405TIP3 OH262788 5.482 11.327 2.787 -0.2671 -0.1397 -0.2917 35405TIP3 H162789 5.577 11.317 2.793 -0.0835 0.5476 -1.5898 35405TIP3 H262790 5.470 11.418 2.760 -1.2937 -0.2508 -0.2395 35406TIP3 OH262791 2.183 0.512 2.603 -0.2996 0.6395 0.5240 35406TIP3 H162792 2.200 0.606 2.598 -0.2851 0.6439 0.6625 35406TIP3 H262793 2.226 0.476 2.525 -0.7949 0.8191 0.1642 35407TIP3 OH262794 1.788 4.736 0.613 -0.3680 -0.4427 0.4135 35407TIP3 H162795 1.874 4.772 0.634 -0.8340 1.1670 -0.3000 35407TIP3 H262796 1.731 4.766 0.684 -0.7331 0.1542 -0.1185 35408TIP3 OH262797 4.512 9.394 1.247 -0.3669 -0.0946 0.1063 35408TIP3 H162798 4.440 9.394 1.184 -0.0777 -0.5495 -0.2371 35408TIP3 H262799 4.578 9.451 1.208 -1.4874 2.4013 1.5872 35409TIP3 OH262800 9.735 10.189 8.397 0.0491 0.0654 0.2338 35409TIP3 H162801 9.818 10.145 8.416 0.3917 0.0502 -1.1948 35409TIP3 H262802 9.674 10.119 8.376 0.3827 0.2002 -1.2602 35410TIP3 OH262803 4.984 11.803 10.125 -0.7563 0.2326 0.2208 35410TIP3 H162804 4.984 11.859 10.202 -0.4988 -1.3115 1.3820 35410TIP3 H262805 4.898 11.761 10.125 -0.6862 0.0805 -0.2109 35411TIP3 OH262806 5.249 9.660 9.512 -0.1407 -0.5355 0.0979 35411TIP3 H162807 5.264 9.591 9.448 -1.4321 -1.4462 0.7380 35411TIP3 H262808 5.321 9.652 9.574 -0.0505 -1.0329 -0.0659 35412TIP3 OH262809 3.612 0.071 12.389 0.3860 0.2716 -0.0237 35412TIP3 H162810 3.669 0.116 12.326 -1.4419 1.5476 -0.8690 35412TIP3 H262811 3.524 0.091 12.359 -0.5563 -2.5175 0.6165 35413TIP3 OH262812 5.047 1.021 4.154 0.0107 -0.3047 -0.0715 35413TIP3 H162813 4.982 1.020 4.225 0.4407 0.7407 0.3637 35413TIP3 H262814 5.121 1.070 4.190 -0.0637 0.9250 -1.4870 35414TIP3 OH262815 5.513 2.505 3.877 -0.3670 0.4376 -0.1787 35414TIP3 H162816 5.602 2.474 3.891 -0.9188 -0.8489 0.6092 35414TIP3 H262817 5.481 2.454 3.802 0.0586 2.0276 -1.5173 35415TIP3 OH262818 3.409 5.295 10.705 -0.7729 -0.1963 -0.2467 35415TIP3 H162819 3.431 5.382 10.739 0.2783 -0.4657 -0.2093 35415TIP3 H262820 3.472 5.236 10.747 -0.1925 -0.6904 -1.7455 35416TIP3 OH262821 7.140 4.536 1.435 -0.6684 0.3141 0.2261 35416TIP3 H162822 7.128 4.451 1.478 1.4760 -0.4426 -0.5258 35416TIP3 H262823 7.054 4.578 1.440 -1.1924 -0.8612 2.7765 35417TIP3 OH262824 1.788 1.260 3.700 0.4541 0.1647 -0.1173 35417TIP3 H162825 1.840 1.254 3.780 0.7431 -1.0010 -0.3599 35417TIP3 H262826 1.853 1.252 3.630 0.1993 1.1350 -0.4652 35418TIP3 OH262827 3.251 6.598 1.225 0.0070 -0.2834 -0.6425 35418TIP3 H162828 3.215 6.519 1.185 0.8179 -0.2907 -1.3797 35418TIP3 H262829 3.207 6.604 1.310 -0.9330 -0.8684 -1.0753 35419TIP3 OH262830 6.616 5.765 0.354 -0.0729 -0.0828 0.4208 35419TIP3 H162831 6.641 5.846 0.308 -1.7590 0.1616 -0.1811 35419TIP3 H262832 6.520 5.769 0.357 -0.3511 -2.8232 -1.0944 35420TIP3 OH262833 2.828 0.626 12.350 0.3404 -0.1079 0.0482 35420TIP3 H162834 2.848 0.622 12.256 1.7679 0.3324 0.3004 35420TIP3 H262835 2.893 0.687 12.385 -1.3319 1.1842 1.0485 35421TIP3 OH262836 3.460 6.928 11.373 -0.6317 -0.0374 -0.2311 35421TIP3 H162837 3.455 6.836 11.397 -0.6942 -0.3590 -1.4460 35421TIP3 H262838 3.369 6.954 11.357 -0.6347 0.2940 0.2992 35422TIP3 OH262839 9.571 11.743 9.024 -0.0598 0.1265 -0.3059 35422TIP3 H162840 9.611 11.734 9.111 2.9712 -0.5794 -1.6221 35422TIP3 H262841 9.530 11.658 9.008 1.2808 -0.5531 -0.3498 35423TIP3 OH262842 1.488 6.302 1.183 0.1822 -0.0288 -0.0706 35423TIP3 H162843 1.546 6.265 1.116 0.1657 -0.6678 0.2654 35423TIP3 H262844 1.409 6.327 1.135 0.2165 -0.3736 -0.3089 35424TIP3 OH262845 7.369 5.918 0.217 0.7445 0.0697 0.0667 35424TIP3 H162846 7.462 5.907 0.197 0.5156 -1.1768 -0.4250 35424TIP3 H262847 7.326 5.846 0.171 -0.4176 0.3403 0.6811 35425TIP3 OH262848 2.333 4.662 11.765 -0.5137 0.1937 -0.7563 35425TIP3 H162849 2.419 4.705 11.771 -0.3968 -0.3050 3.0513 35425TIP3 H262850 2.271 4.735 11.762 -0.0885 0.6041 0.0415 35426TIP3 OH262851 5.872 0.692 4.115 0.2079 -0.4376 -0.2005 35426TIP3 H162852 5.893 0.623 4.179 -2.3584 0.1785 1.4621 35426TIP3 H262853 5.816 0.649 4.051 1.9076 -0.7960 -1.4988 35427TIP3 OH262854 3.798 1.424 3.217 -0.2982 -0.5075 -0.2380 35427TIP3 H162855 3.886 1.387 3.211 -0.8072 -2.0106 0.8282 35427TIP3 H262856 3.740 1.350 3.197 -1.3614 -0.1849 1.4629 35428TIP3 OH262857 8.377 2.531 10.901 -0.8063 -0.8104 0.0770 35428TIP3 H162858 8.322 2.557 10.827 -0.3989 0.3743 0.1698 35428TIP3 H262859 8.321 2.540 10.978 -0.9427 -1.1165 0.0145 35429TIP3 OH262860 2.309 9.446 4.532 0.6639 -0.6089 0.4701 35429TIP3 H162861 2.250 9.487 4.595 0.9723 -0.3135 0.5638 35429TIP3 H262862 2.338 9.365 4.575 1.2704 -0.1600 0.9171 35430TIP3 OH262863 10.855 9.475 1.194 0.3109 -0.8217 0.4708 35430TIP3 H162864 10.833 9.568 1.196 0.9495 -0.6751 1.9264 35430TIP3 H262865 10.948 9.472 1.173 0.8360 -0.9629 2.5253 35431TIP3 OH262866 2.112 8.966 0.396 -0.0688 0.2030 -0.2706 35431TIP3 H162867 2.202 8.935 0.385 -0.5260 -0.8706 -1.2597 35431TIP3 H262868 2.064 8.925 0.323 -1.3330 0.8262 0.1875 35432TIP3 OH262869 7.854 6.172 11.044 -0.4722 0.0556 0.0736 35432TIP3 H162870 7.776 6.160 10.989 -1.2698 -0.5280 1.2868 35432TIP3 H262871 7.897 6.250 11.008 -1.2411 -0.0107 -1.0438 35433TIP3 OH262872 9.131 6.264 2.193 -0.3039 0.0124 0.2740 35433TIP3 H162873 9.051 6.314 2.207 -1.0181 -0.8678 -0.5061 35433TIP3 H262874 9.146 6.219 2.276 -0.5549 0.2632 0.4582 35434TIP3 OH262875 9.739 11.619 3.204 0.0551 -0.1914 -0.0597 35434TIP3 H162876 9.742 11.668 3.121 0.0504 1.7537 1.0271 35434TIP3 H262877 9.795 11.669 3.263 -1.0681 -0.7409 1.5167 35435TIP3 OH262878 9.757 7.244 9.549 -1.0845 0.0838 0.5685 35435TIP3 H162879 9.847 7.269 9.527 -1.4276 1.0681 0.2155 35435TIP3 H262880 9.754 7.248 9.644 -1.0519 1.1685 0.5331 35436TIP3 OH262881 3.285 7.811 10.063 0.0578 -0.1958 0.0672 35436TIP3 H162882 3.276 7.727 10.108 1.7144 -1.1732 -1.3059 35436TIP3 H262883 3.218 7.809 9.995 0.4740 -0.6891 -0.3374 35437TIP3 OH262884 2.459 8.758 0.891 -0.3718 0.0551 0.2451 35437TIP3 H162885 2.370 8.756 0.856 0.1277 -0.6210 -1.0662 35437TIP3 H262886 2.514 8.731 0.818 0.8600 -0.1675 1.2169 35438TIP3 OH262887 3.107 10.868 10.246 0.1506 -0.2107 0.2680 35438TIP3 H162888 3.119 10.952 10.291 1.7720 -0.5077 0.4590 35438TIP3 H262889 3.079 10.892 10.157 -1.7717 0.4196 0.9923 35439TIP3 OH262890 11.367 9.123 12.936 -0.0526 0.4334 -0.2131 35439TIP3 H162891 11.301 9.158 12.996 -1.7505 0.8666 -2.2131 35439TIP3 H262892 11.317 9.075 12.870 1.7488 -0.2888 -1.1301 35440TIP3 OH262893 0.815 4.927 4.110 0.0592 0.2045 0.3719 35440TIP3 H162894 0.807 4.905 4.202 -0.1654 0.1112 0.3290 35440TIP3 H262895 0.727 4.920 4.075 0.3516 -1.1110 -0.1546 35441TIP3 OH262896 0.611 6.175 12.146 -0.4220 -0.9399 -0.4622 35441TIP3 H162897 0.536 6.134 12.102 -0.3745 -0.8334 -0.6443 35441TIP3 H262898 0.580 6.194 12.234 -0.9605 0.0965 -0.8595 35442TIP3 OH262899 9.649 1.870 2.904 0.2530 0.2406 0.3057 35442TIP3 H162900 9.703 1.793 2.922 -0.2111 -0.0047 0.6610 35442TIP3 H262901 9.651 1.878 2.809 -0.2567 -0.6219 0.2110 35443TIP3 OH262902 10.609 7.261 12.795 0.1368 0.2308 -0.0108 35443TIP3 H162903 10.521 7.240 12.766 0.1154 2.0983 -1.5042 35443TIP3 H262904 10.596 7.329 12.862 0.4280 1.3003 -1.0020 35444TIP3 OH262905 0.263 1.661 12.450 0.1364 0.3135 -0.6229 35444TIP3 H162906 0.209 1.582 12.457 -0.0280 0.5397 1.1747 35444TIP3 H262907 0.230 1.705 12.372 -1.9032 0.1348 0.0774 35445TIP3 OH262908 11.457 7.450 2.583 0.3866 -0.6839 -0.1930 35445TIP3 H162909 11.378 7.440 2.529 -0.6538 0.5085 1.0458 35445TIP3 H262910 11.433 7.515 2.648 2.6516 0.2168 -0.1920 35446TIP3 OH262911 2.370 0.006 3.438 0.4200 -0.5079 0.2417 35446TIP3 H162912 2.349 0.098 3.455 0.7235 -0.2295 -0.8158 35446TIP3 H262913 2.344 -0.040 3.518 1.3928 0.6652 1.2679 35447TIP3 OH262914 9.007 5.584 3.227 0.0522 0.3391 -0.4992 35447TIP3 H162915 9.043 5.527 3.295 -3.8832 -0.7720 0.9486 35447TIP3 H262916 8.985 5.665 3.274 0.9754 1.1504 -1.4230 35448TIP3 OH262917 7.925 2.730 3.811 0.1344 -0.2664 0.3163 35448TIP3 H162918 7.895 2.680 3.887 2.1108 -0.7813 0.8173 35448TIP3 H262919 7.924 2.821 3.840 -2.1457 -0.0936 -0.1373 35449TIP3 OH262920 7.127 2.243 8.870 0.2790 -0.1465 -0.0471 35449TIP3 H162921 7.172 2.326 8.887 -0.1247 0.4031 -1.5721 35449TIP3 H262922 7.034 2.265 8.874 0.0976 0.2080 -3.4296 35450TIP3 OH262923 8.355 4.274 3.340 0.2002 0.4106 -0.0464 35450TIP3 H162924 8.392 4.186 3.344 -1.4917 -0.3982 -0.7521 35450TIP3 H262925 8.330 4.285 3.248 -1.8223 0.6207 0.4800 35451TIP3 OH262926 1.107 1.356 3.625 -0.1546 -0.5669 -0.8237 35451TIP3 H162927 1.064 1.367 3.710 0.0723 -2.4569 -0.4241 35451TIP3 H262928 1.035 1.344 3.563 -0.2825 -0.9085 -0.6111 35452TIP3 OH262929 7.966 5.955 3.967 0.2924 0.1583 0.4969 35452TIP3 H162930 7.956 6.033 3.913 1.0897 -0.8303 -1.1397 35452TIP3 H262931 7.895 5.897 3.939 1.1632 -0.6652 -0.0442 35453TIP3 OH262932 10.884 9.383 3.279 0.1735 -0.2807 -0.1269 35453TIP3 H162933 10.808 9.411 3.329 -0.6855 -2.3290 -0.1919 35453TIP3 H262934 10.951 9.449 3.297 -0.6339 -0.0727 2.3816 35454TIP3 OH262935 8.655 7.791 3.726 -0.9210 -0.6593 0.4852 35454TIP3 H162936 8.601 7.825 3.798 -0.9426 -0.9196 0.5903 35454TIP3 H262937 8.608 7.816 3.647 -0.0207 1.1943 0.4812 35455TIP3 OH262938 10.443 4.477 11.698 -0.3077 0.0663 -0.1382 35455TIP3 H162939 10.436 4.392 11.653 0.2217 0.6486 -1.3770 35455TIP3 H262940 10.361 4.522 11.676 0.6243 0.9845 -1.9486 35456TIP3 OH262941 7.386 7.140 12.671 0.6452 -0.2793 -0.2157 35456TIP3 H162942 7.312 7.167 12.616 1.5573 2.6547 -0.1888 35456TIP3 H262943 7.449 7.102 12.609 -0.0800 -1.0413 -0.5119 35457TIP3 OH262944 6.996 5.995 1.096 0.0039 0.2136 0.1179 35457TIP3 H162945 6.930 6.033 1.038 -1.0687 -0.4609 0.8611 35457TIP3 H262946 7.010 6.063 1.163 -1.1931 -0.2804 0.8975 35458TIP3 OH262947 5.428 7.902 0.668 -0.9302 -0.1121 0.8952 35458TIP3 H162948 5.472 7.912 0.584 -1.5590 2.0732 0.7663 35458TIP3 H262949 5.336 7.889 0.646 -0.9757 -0.3624 1.2274 35459TIP3 OH262950 3.825 0.574 3.622 -0.1316 -0.0319 0.4418 35459TIP3 H162951 3.893 0.629 3.659 -0.1153 0.6342 -0.5378 35459TIP3 H262952 3.861 0.485 3.626 1.2343 0.4096 -0.9438 35460TIP3 OH262953 10.654 6.997 8.688 -0.0609 0.0879 0.1545 35460TIP3 H162954 10.692 6.966 8.771 1.8268 -1.4137 -1.1559 35460TIP3 H262955 10.586 6.933 8.668 0.2139 -0.1832 0.0592 35461TIP3 OH262956 5.660 5.122 9.894 0.2165 0.4069 -0.4276 35461TIP3 H162957 5.712 5.128 9.814 -1.4951 -3.3001 -2.0524 35461TIP3 H262958 5.583 5.176 9.877 0.2158 0.2353 -0.9827 35462TIP3 OH262959 3.628 7.503 12.076 1.0160 0.8171 -0.8041 35462TIP3 H162960 3.551 7.447 12.074 1.5789 0.0342 -0.9296 35462TIP3 H262961 3.666 7.489 12.163 1.8030 0.1141 -1.2564 35463TIP3 OH262962 4.068 10.299 2.976 0.6159 0.1115 0.2003 35463TIP3 H162963 4.077 10.267 2.886 -0.4369 -0.9102 0.4287 35463TIP3 H262964 4.145 10.354 2.990 1.1198 -0.2204 -1.1152 35464TIP3 OH262965 6.235 1.574 4.283 0.3262 -0.4576 -0.3764 35464TIP3 H162966 6.189 1.527 4.352 1.8321 0.3589 1.2640 35464TIP3 H262967 6.245 1.510 4.212 -0.5107 -1.5758 0.4892 35465TIP3 OH262968 1.381 8.960 1.183 -0.3844 -0.9201 -0.1404 35465TIP3 H162969 1.396 9.055 1.186 -0.9857 -0.8234 -0.1007 35465TIP3 H262970 1.302 8.947 1.235 -0.1153 -1.4858 0.1266 35466TIP3 OH262971 7.552 8.531 9.704 0.4537 -0.7816 -0.5335 35466TIP3 H162972 7.515 8.587 9.635 0.4034 1.0878 0.9399 35466TIP3 H262973 7.484 8.529 9.771 1.0407 -1.4774 0.0486 35467TIP3 OH262974 1.961 9.018 0.625 0.1528 -0.0769 0.1759 35467TIP3 H162975 2.033 9.023 0.687 -1.1720 -0.0433 1.7929 35467TIP3 H262976 2.002 8.996 0.541 2.0557 0.4364 0.9308 35468TIP3 OH262977 10.636 3.951 4.855 -0.5123 0.0531 0.5702 35468TIP3 H162978 10.549 3.985 4.872 -0.2536 0.7834 0.4595 35468TIP3 H262979 10.638 3.867 4.901 -1.2984 -0.0097 0.4949 35469TIP3 OH262980 7.668 11.104 3.099 0.1802 0.1566 -0.2276 35469TIP3 H162981 7.618 11.027 3.129 2.2202 -0.7854 0.9823 35469TIP3 H262982 7.697 11.081 3.011 -0.3941 0.1500 -0.4181 35470TIP3 OH262983 4.539 7.346 12.930 -0.5695 0.1598 -0.6881 35470TIP3 H162984 4.472 7.281 12.951 -1.7735 1.3057 -0.8257 35470TIP3 H262985 4.566 7.324 12.841 -2.0652 0.7078 -1.3143 35471TIP3 OH262986 2.489 8.915 3.482 0.3536 0.3257 0.0648 35471TIP3 H162987 2.455 9.004 3.467 -0.3431 0.0647 0.0517 35471TIP3 H262988 2.488 8.875 3.395 -0.3032 -0.0257 0.2311 35472TIP3 OH262989 1.280 2.204 1.217 -0.6629 0.2697 0.1091 35472TIP3 H162990 1.355 2.254 1.184 0.8548 -1.3137 0.9990 35472TIP3 H262991 1.300 2.189 1.309 -0.4635 -2.8406 -0.3311 35473TIP3 OH262992 6.719 4.661 2.064 0.5196 -0.9012 -0.1285 35473TIP3 H162993 6.653 4.728 2.082 0.1088 -1.3325 -0.0326 35473TIP3 H262994 6.772 4.658 2.144 0.7535 -0.4462 -0.2643 35474TIP3 OH262995 8.369 6.277 0.511 0.4543 -0.2484 0.7696 35474TIP3 H162996 8.280 6.248 0.533 -0.2085 1.4835 0.5654 35474TIP3 H262997 8.418 6.196 0.497 -1.3511 -1.2507 -0.1129 35475TIP3 OH262998 6.155 7.940 10.951 0.6209 0.7483 0.3179 35475TIP3 H162999 6.152 7.954 10.856 -0.7514 1.5298 0.4578 35475TIP3 H263000 6.069 7.966 10.982 0.5269 -0.9518 1.6081 35476TIP3 OH263001 1.844 0.973 9.125 0.2466 -0.4879 0.5083 35476TIP3 H163002 1.863 1.058 9.085 1.2083 -0.3182 1.3108 35476TIP3 H263003 1.874 0.909 9.060 1.0138 -0.2158 0.5967 35477TIP3 OH263004 8.974 0.602 0.972 -0.0819 -0.5385 -0.2434 35477TIP3 H163005 8.890 0.644 0.988 -0.5427 -0.3458 -2.8424 35477TIP3 H263006 8.956 0.508 0.978 -0.5710 -0.5051 -1.1341 35478TIP3 OH263007 7.018 2.999 4.817 -0.2552 -0.1037 -0.0397 35478TIP3 H163008 7.051 3.083 4.848 -0.0321 -0.7932 1.6763 35478TIP3 H263009 6.926 2.998 4.844 -0.1789 -0.5318 0.2084 35479TIP3 OH263010 10.891 2.655 1.179 0.1860 -0.2476 -0.2231 35479TIP3 H163011 10.846 2.721 1.231 0.2084 -0.0339 -0.4714 35479TIP3 H263012 10.854 2.571 1.208 -0.0371 -0.1054 -0.1011 35480TIP3 OH263013 5.935 7.348 1.415 0.1691 0.0767 0.0865 35480TIP3 H163014 5.917 7.442 1.414 1.3637 0.3236 -0.3382 35480TIP3 H263015 6.025 7.341 1.448 0.2893 -0.8768 -0.3991 35481TIP3 OH263016 4.651 6.233 4.474 -0.7284 0.3559 0.5003 35481TIP3 H163017 4.700 6.275 4.545 -0.0271 0.8469 -0.2510 35481TIP3 H263018 4.659 6.294 4.400 0.5475 -1.1656 -0.7046 35482TIP3 OH263019 6.920 7.561 9.642 -0.5623 -0.0078 0.1739 35482TIP3 H163020 6.871 7.491 9.599 1.1392 -1.9959 1.2507 35482TIP3 H263021 6.856 7.606 9.697 -1.3481 -2.1498 1.1125 35483TIP3 OH263022 4.797 0.174 1.728 -0.1465 -0.5191 -0.0233 35483TIP3 H163023 4.789 0.095 1.673 -1.0535 -0.3409 -0.1636 35483TIP3 H263024 4.768 0.146 1.814 -1.1115 -0.1830 -0.2289 35484TIP3 OH263025 10.617 6.927 11.075 -0.4024 0.3778 -0.9532 35484TIP3 H163026 10.606 6.973 10.991 0.1988 -0.5913 -1.5780 35484TIP3 H263027 10.554 6.855 11.071 0.0644 -0.0416 -0.8389 35485TIP3 OH263028 4.526 7.549 0.323 0.3510 0.4385 -0.0343 35485TIP3 H163029 4.550 7.457 0.332 -0.4905 0.0372 -1.6172 35485TIP3 H263030 4.485 7.572 0.406 1.1763 -0.4027 0.6272 35486TIP3 OH263031 10.382 4.805 9.376 -0.0405 0.3511 -0.2596 35486TIP3 H163032 10.454 4.835 9.431 1.4269 0.2437 -2.0222 35486TIP3 H263033 10.337 4.885 9.349 0.3648 0.5462 -0.3639 35487TIP3 OH263034 1.608 1.900 11.975 -0.0131 0.3459 -0.1422 35487TIP3 H163035 1.527 1.919 12.023 -0.5389 -0.3025 -0.7351 35487TIP3 H263036 1.601 1.952 11.895 0.4357 0.7335 0.0676 35488TIP3 OH263037 2.957 8.275 8.440 0.3792 -0.3150 -0.6401 35488TIP3 H163038 3.021 8.264 8.510 -1.5951 0.6818 1.4581 35488TIP3 H263039 2.931 8.186 8.416 0.5994 -0.6642 0.3815 35489TIP3 OH263040 11.598 8.593 12.633 0.4979 -0.1742 0.4467 35489TIP3 H163041 11.576 8.679 12.668 -1.5767 -0.5160 0.0872 35489TIP3 H263042 11.567 8.531 12.699 0.8605 -0.6999 0.1387 35490TIP3 OH263043 7.084 1.363 2.820 -0.1316 -0.3217 -0.7389 35490TIP3 H163044 7.037 1.296 2.870 0.9186 -0.2483 0.3977 35490TIP3 H263045 7.101 1.322 2.735 0.6441 -1.5839 0.0001 35491TIP3 OH263046 2.104 1.880 1.533 -0.2830 0.2510 0.2601 35491TIP3 H163047 2.148 1.944 1.589 -0.3881 0.5614 -0.0093 35491TIP3 H263048 2.132 1.902 1.445 -1.0256 0.4886 0.0800 35492TIP3 OH263049 7.550 3.408 1.315 0.0408 -0.3326 -0.3847 35492TIP3 H163050 7.631 3.460 1.316 -0.9608 1.3108 -0.6747 35492TIP3 H263051 7.529 3.400 1.222 -0.4974 -0.1198 -0.2840 35493TIP3 OH263052 5.242 7.093 8.369 -0.2508 -0.1129 -0.0166 35493TIP3 H163053 5.329 7.123 8.342 -0.9771 0.4574 -1.8801 35493TIP3 H263054 5.248 6.997 8.367 0.1816 -0.0766 -0.6181 35494TIP3 OH263055 8.757 7.803 0.533 0.0899 0.2994 -0.0606 35494TIP3 H163056 8.744 7.772 0.622 -0.8330 -0.9264 -0.5908 35494TIP3 H263057 8.850 7.824 0.528 0.1373 0.4571 1.1993 35495TIP3 OH263058 0.332 7.200 10.635 -0.7160 0.1794 -0.2200 35495TIP3 H163059 0.404 7.183 10.574 -0.7774 0.7909 -0.4753 35495TIP3 H263060 0.375 7.234 10.714 -0.5990 -1.0643 0.2647 35496TIP3 OH263061 7.098 9.216 1.214 0.4998 -0.2046 0.0471 35496TIP3 H163062 7.016 9.167 1.211 -0.5766 1.4925 0.2563 35496TIP3 H263063 7.134 9.198 1.301 -1.3344 1.5153 1.2665 35497TIP3 OH263064 5.213 5.194 12.038 0.0963 0.1213 -0.2526 35497TIP3 H163065 5.260 5.217 11.958 -2.4573 3.2078 -1.0245 35497TIP3 H263066 5.255 5.247 12.107 -0.3410 0.6032 -0.3564 35498TIP3 OH263067 3.805 7.192 10.790 0.3076 0.5750 -0.4361 35498TIP3 H163068 3.764 7.216 10.707 0.7790 -2.3380 -1.6337 35498TIP3 H263069 3.892 7.160 10.766 0.5474 -0.1292 1.2057 35499TIP3 OH263070 2.086 6.263 1.614 -0.2724 0.6084 0.1970 35499TIP3 H163071 2.050 6.196 1.554 0.0226 1.6834 -1.2420 35499TIP3 H263072 2.177 6.273 1.586 0.1296 0.5247 1.4247 35500TIP3 OH263073 3.059 10.703 10.901 -0.2403 0.3789 -0.2955 35500TIP3 H163074 3.061 10.793 10.935 0.7318 -0.4383 2.0615 35500TIP3 H263075 2.975 10.668 10.932 0.4161 -0.2043 0.9291 35501TIP3 OH263076 11.361 2.833 11.628 0.1535 0.1719 0.0975 35501TIP3 H163077 11.300 2.844 11.701 0.6442 -0.1214 0.5559 35501TIP3 H263078 11.348 2.911 11.573 0.8815 1.1721 1.3063 35502TIP3 OH263079 3.676 3.527 12.088 0.3529 -0.2937 0.2449 35502TIP3 H163080 3.651 3.573 12.168 -1.3249 2.0096 -1.4826 35502TIP3 H263081 3.597 3.481 12.061 0.9544 -1.1882 -0.0589 35503TIP3 OH263082 10.811 2.862 0.020 -0.3463 -0.2511 0.0603 35503TIP3 H163083 10.861 2.797 0.069 0.6240 1.9952 2.3413 35503TIP3 H263084 10.720 2.833 0.027 0.1368 -1.7694 0.2919 35504TIP3 OH263085 6.258 10.459 11.881 0.7389 -0.2376 -0.1213 35504TIP3 H163086 6.178 10.431 11.925 1.1724 0.6594 1.3246 35504TIP3 H263087 6.314 10.382 11.882 0.8960 -0.1318 1.3296 35505TIP3 OH263088 6.882 10.442 1.419 -0.2393 0.0951 -0.4925 35505TIP3 H163089 6.837 10.481 1.494 -1.2862 -0.8287 -0.6153 35505TIP3 H263090 6.926 10.516 1.377 -0.3968 0.7772 0.4936 35506TIP3 OH263091 4.972 3.223 11.866 0.7650 -0.1169 -0.6921 35506TIP3 H163092 5.015 3.292 11.917 1.8761 -1.9181 0.9368 35506TIP3 H263093 4.878 3.242 11.875 1.0204 0.8009 0.2591 35507TIP3 OH263094 8.721 7.600 3.291 -0.4177 0.1493 0.6307 35507TIP3 H163095 8.675 7.674 3.250 -0.7960 -0.4826 -0.1011 35507TIP3 H263096 8.653 7.549 3.333 -0.2134 -0.0521 0.7181 35508TIP3 OH263097 6.565 7.466 2.135 0.1531 0.2302 0.0075 35508TIP3 H163098 6.502 7.399 2.108 1.2407 -1.0072 0.4543 35508TIP3 H263099 6.644 7.418 2.158 1.3118 1.7381 -0.5921 35509TIP3 OH263100 7.433 3.111 12.150 0.2157 -0.1741 -0.0795 35509TIP3 H163101 7.428 3.016 12.152 1.8164 -0.3207 -1.4543 35509TIP3 H263102 7.428 3.134 12.057 1.3352 0.9638 0.1183 35510TIP3 OH263103 8.042 3.308 0.141 0.3023 0.4125 -0.2296 35510TIP3 H163104 8.040 3.336 0.050 -0.6100 -0.6798 -0.5737 35510TIP3 H263105 8.131 3.274 0.153 0.1201 -0.4032 -1.0448 35511TIP3 OH263106 11.854 3.826 3.505 0.4210 0.0117 0.4115 35511TIP3 H163107 11.909 3.891 3.460 1.9289 -1.3318 0.2251 35511TIP3 H263108 11.819 3.771 3.436 2.2998 -1.7199 0.7382 35512TIP3 OH263109 6.065 4.200 3.533 -0.1111 -0.3596 0.0222 35512TIP3 H163110 6.037 4.200 3.442 0.3089 -0.4786 -0.1076 35512TIP3 H263111 6.160 4.204 3.529 0.0152 -2.0623 0.4189 35513TIP3 OH263112 7.029 8.839 11.726 0.5128 0.4461 0.0955 35513TIP3 H163113 7.011 8.838 11.632 1.4796 1.6587 -0.1217 35513TIP3 H263114 6.942 8.834 11.767 -0.0766 1.9101 -0.8841 35514TIP3 OH263115 6.520 5.260 2.954 -0.0325 0.4244 0.3686 35514TIP3 H163116 6.552 5.220 3.035 -0.4755 0.0035 0.3452 35514TIP3 H263117 6.593 5.256 2.894 0.7357 1.9260 1.1423 35515TIP3 OH263118 10.662 10.783 8.824 -0.4479 -0.3460 0.7875 35515TIP3 H163119 10.691 10.723 8.893 0.3454 0.3480 1.0623 35515TIP3 H263120 10.737 10.839 8.807 -1.6101 1.5721 1.5978 35516TIP3 OH263121 6.692 5.429 11.096 0.3604 -0.3598 -0.2607 35516TIP3 H163122 6.714 5.426 11.189 -0.1458 -1.1450 -0.1569 35516TIP3 H263123 6.630 5.501 11.087 0.2542 -0.4128 0.0499 35517TIP3 OH263124 9.694 11.104 2.715 -0.3920 -0.1873 -0.0012 35517TIP3 H163125 9.656 11.087 2.629 -1.0560 -0.3595 0.3189 35517TIP3 H263126 9.620 11.128 2.770 0.3095 2.2625 -0.0234 35518TIP3 OH263127 1.410 0.603 4.697 -1.0138 -0.4888 -0.0166 35518TIP3 H163128 1.418 0.572 4.787 0.8530 -1.1385 -0.3724 35518TIP3 H263129 1.426 0.697 4.703 -1.3416 -0.4536 0.3742 35519TIP3 OH263130 10.786 9.388 11.184 0.2668 0.0314 -0.2923 35519TIP3 H163131 10.828 9.304 11.163 0.8846 -0.2563 1.7786 35519TIP3 H263132 10.732 9.368 11.261 0.9313 1.6438 0.6352 35520TIP3 OH263133 8.709 6.159 9.100 0.0554 -0.1204 -0.3964 35520TIP3 H163134 8.771 6.136 9.169 -0.9322 1.0614 0.9408 35520TIP3 H263135 8.765 6.178 9.024 1.3595 0.8503 0.7372 35521TIP3 OH263136 10.410 2.697 9.678 -0.1319 0.1009 -0.1416 35521TIP3 H163137 10.494 2.722 9.638 -0.8675 3.0867 -0.0373 35521TIP3 H263138 10.434 2.668 9.767 0.8269 0.2803 -0.3279 35522TIP3 OH263139 9.076 0.520 3.776 0.6867 -0.2324 0.1245 35522TIP3 H163140 9.088 0.547 3.867 -1.1677 -1.2464 0.7030 35522TIP3 H263141 8.987 0.486 3.771 0.5255 0.3177 -2.2223 35523TIP3 OH263142 0.693 8.438 0.260 0.3225 0.5617 0.2990 35523TIP3 H163143 0.651 8.523 0.270 -0.3285 0.4647 -1.2585 35523TIP3 H263144 0.787 8.456 0.268 0.2838 1.6926 -1.3732 35524TIP3 OH263145 11.471 8.915 9.431 0.1160 0.0197 -0.2502 35524TIP3 H163146 11.566 8.905 9.425 0.6384 2.0737 2.5828 35524TIP3 H263147 11.447 8.869 9.512 -1.0428 0.8020 -0.1220 35525TIP3 OH263148 9.632 7.714 4.402 0.0379 -0.0357 0.4789 35525TIP3 H163149 9.699 7.656 4.436 -0.4592 -2.0278 -1.6855 35525TIP3 H263150 9.550 7.667 4.416 -0.4814 0.5250 -0.5379 35526TIP3 OH263151 9.025 7.649 12.786 -0.0068 0.0447 0.4278 35526TIP3 H163152 9.050 7.567 12.828 1.9033 -0.5755 -1.7154 35526TIP3 H263153 9.103 7.704 12.793 0.0477 0.2568 -1.3625 35527TIP3 OH263154 11.581 4.830 9.207 -0.0506 0.5554 0.4448 35527TIP3 H163155 11.598 4.916 9.245 -2.2438 1.3082 -0.1486 35527TIP3 H263156 11.487 4.815 9.220 0.3258 -1.9222 0.8326 35528TIP3 OH263157 7.678 5.343 12.296 0.1748 0.0613 -0.4292 35528TIP3 H163158 7.760 5.318 12.337 0.7451 -1.2955 -2.2640 35528TIP3 H263159 7.698 5.345 12.202 -2.0398 -1.0099 -0.9966 35529TIP3 OH263160 10.975 5.902 10.369 -0.1776 -0.7291 -0.7552 35529TIP3 H163161 10.916 5.919 10.296 -1.3044 -2.3054 -0.2635 35529TIP3 H263162 10.918 5.896 10.445 1.1982 3.8550 0.9260 35530TIP3 OH263163 6.249 10.218 8.301 -0.3965 -0.3358 0.3084 35530TIP3 H163164 6.322 10.233 8.362 -0.4818 -1.1921 0.6389 35530TIP3 H263165 6.225 10.126 8.315 -0.6271 -0.4550 -0.7956 35531TIP3 OH263166 4.695 9.254 0.412 -0.3409 -0.4957 0.2638 35531TIP3 H163167 4.727 9.299 0.491 0.6660 -0.0329 -0.3930 35531TIP3 H263168 4.703 9.161 0.432 1.0550 -0.3926 0.2790 35532TIP3 OH263169 10.294 5.983 8.379 0.0043 -0.0191 -0.2133 35532TIP3 H163170 10.201 5.959 8.378 0.2051 -0.9733 1.3018 35532TIP3 H263171 10.339 5.902 8.404 1.2411 0.4695 -0.7901 35533TIP3 OH263172 9.967 10.210 11.161 0.5693 0.0077 0.0267 35533TIP3 H163173 9.970 10.114 11.163 -0.4748 -0.1111 -2.2089 35533TIP3 H263174 9.922 10.233 11.243 -2.1746 -1.6190 -0.8883 35534TIP3 OH263175 5.166 3.413 9.994 -0.1325 0.1666 -0.2034 35534TIP3 H163176 5.184 3.328 10.035 -0.8108 0.3169 0.4265 35534TIP3 H263177 5.086 3.399 9.944 1.3272 -0.3469 -2.5425 35535TIP3 OH263178 4.567 4.147 2.389 -0.2751 0.3348 0.2971 35535TIP3 H163179 4.660 4.130 2.372 -0.1917 -0.2174 1.2487 35535TIP3 H263180 4.559 4.242 2.383 0.3919 0.4049 0.3822 35536TIP3 OH263181 9.763 6.360 2.866 0.4393 -0.7307 -0.1222 35536TIP3 H163182 9.696 6.326 2.927 1.1715 -1.3894 0.3336 35536TIP3 H263183 9.835 6.386 2.922 1.2651 -1.6645 -0.7212 35537TIP3 OH263184 5.692 10.074 0.142 -0.0152 -0.7473 -0.2386 35537TIP3 H163185 5.597 10.085 0.139 -0.3464 -2.7608 0.9703 35537TIP3 H263186 5.723 10.148 0.195 -0.8910 -0.0525 -0.6774 35538TIP3 OH263187 8.845 9.976 2.660 0.4867 0.2037 -0.2225 35538TIP3 H163188 8.819 9.885 2.650 1.3312 0.1300 -2.3989 35538TIP3 H263189 8.877 9.983 2.750 -0.3058 -1.4354 0.2239 35539TIP3 OH263190 4.722 0.716 1.820 0.2207 -0.3108 0.0187 35539TIP3 H163191 4.694 0.753 1.903 4.0077 2.3033 0.4325 35539TIP3 H263192 4.786 0.649 1.844 1.4344 0.5487 -0.6596 35540TIP3 OH263193 8.109 11.083 3.077 -0.2310 0.2032 0.5249 35540TIP3 H163194 8.075 11.172 3.083 0.2528 0.3195 2.1527 35540TIP3 H263195 8.191 11.085 3.125 -0.0931 -1.0682 0.3888 35541TIP3 OH263196 0.131 5.571 1.502 -0.3098 -0.6251 0.0683 35541TIP3 H163197 0.046 5.615 1.502 -1.1688 -2.2432 0.2577 35541TIP3 H263198 0.111 5.478 1.499 1.4509 -1.0703 0.6614 35542TIP3 OH263199 9.395 11.643 0.324 0.3231 0.5125 -0.1442 35542TIP3 H163200 9.413 11.698 0.248 1.8113 1.2719 0.7054 35542TIP3 H263201 9.346 11.698 0.384 0.1587 0.2877 -0.0696 35543TIP3 OH263202 8.624 0.755 0.492 -0.2231 0.5457 0.1607 35543TIP3 H163203 8.548 0.813 0.482 -0.0862 0.6044 -0.6187 35543TIP3 H263204 8.676 0.770 0.413 0.2388 -0.0188 0.3521 35544TIP3 OH263205 9.984 11.634 11.144 -1.3126 0.4676 -0.2718 35544TIP3 H163206 10.061 11.641 11.087 -0.7844 0.4112 0.4237 35544TIP3 H263207 9.913 11.612 11.085 -0.3230 -2.1509 -0.6279 35545TIP3 OH263208 7.044 0.352 2.474 0.0033 -0.0731 -0.1549 35545TIP3 H163209 7.007 0.418 2.415 -0.7538 -1.5877 -1.4240 35545TIP3 H263210 7.115 0.313 2.425 0.5976 -0.0679 0.6859 35546TIP3 OH263211 9.501 11.408 4.587 -0.2187 0.8662 -0.0343 35546TIP3 H163212 9.541 11.474 4.643 2.2104 0.0910 -0.7540 35546TIP3 H263213 9.574 11.361 4.548 -1.8489 -1.2136 -0.8077 35547TIP3 OH263214 6.265 1.624 5.089 0.3525 -0.4155 0.1412 35547TIP3 H163215 6.288 1.669 5.007 1.0712 -1.5821 -0.3288 35547TIP3 H263216 6.347 1.621 5.138 -0.2129 0.8351 1.2177 35548TIP3 OH263217 3.327 10.048 9.861 -0.2047 -0.4877 1.0547 35548TIP3 H163218 3.246 10.013 9.899 -1.0273 0.9354 0.6894 35548TIP3 H263219 3.300 10.128 9.816 0.9181 -1.4875 -1.5814 35549TIP3 OH263220 10.012 2.354 0.742 -0.2929 -0.3348 0.0696 35549TIP3 H163221 10.029 2.298 0.666 -1.6890 0.4575 -0.8707 35549TIP3 H263222 9.965 2.297 0.803 0.1971 -0.7802 0.0361 35550TIP3 OH263223 1.304 3.406 1.856 -0.3821 0.2476 0.2620 35550TIP3 H163224 1.337 3.321 1.885 -0.4636 -0.3218 -1.2446 35550TIP3 H263225 1.381 3.450 1.820 -0.5052 0.4904 0.2942 35551TIP3 OH263226 10.277 1.075 4.949 0.3956 -0.2674 0.5265 35551TIP3 H163227 10.355 1.131 4.952 -0.4762 0.9789 0.9975 35551TIP3 H263228 10.207 1.129 4.987 -0.7566 -1.2566 -0.1021 35552TIP3 OH263229 1.213 6.510 1.817 -0.4358 0.2272 -0.3117 35552TIP3 H163230 1.254 6.595 1.798 -1.0756 0.2839 -1.5693 35552TIP3 H263231 1.129 6.513 1.771 -0.6581 -0.9284 -0.0215 35553TIP3 OH263232 11.348 8.784 4.214 0.0429 0.3045 0.1881 35553TIP3 H163233 11.422 8.739 4.257 -0.4891 -0.8297 -0.0430 35553TIP3 H263234 11.366 8.776 4.121 -0.1255 0.4493 0.1434 35554TIP3 OH263235 4.166 1.219 4.591 -0.9383 -0.2147 -0.0028 35554TIP3 H163236 4.079 1.203 4.627 -0.7210 -0.2743 0.5138 35554TIP3 H263237 4.217 1.142 4.617 -0.1933 0.7353 1.4847 35555TIP3 OH263238 2.249 11.092 4.692 0.4929 -0.4770 0.2792 35555TIP3 H163239 2.327 11.042 4.718 0.8624 -1.0219 -1.6805 35555TIP3 H263240 2.221 11.051 4.610 0.7014 2.3737 -1.3539 35556TIP3 OH263241 11.270 7.825 8.358 -0.4131 0.2966 0.1560 35556TIP3 H163242 11.305 7.898 8.409 1.1891 0.0783 -0.5517 35556TIP3 H263243 11.224 7.867 8.285 0.7527 0.6452 -0.4113 35557TIP3 OH263244 5.347 8.194 8.397 -0.2114 0.3652 -0.0123 35557TIP3 H163245 5.399 8.243 8.333 -0.8774 2.3915 0.9074 35557TIP3 H263246 5.307 8.261 8.452 -2.7498 -1.1508 0.1698 35558TIP3 OH263247 8.542 11.490 2.390 -0.3738 -0.5958 -0.1023 35558TIP3 H163248 8.451 11.499 2.420 0.0541 2.6947 0.6311 35558TIP3 H263249 8.580 11.423 2.447 -1.7336 -0.2754 1.2393 35559TIP3 OH263250 4.868 6.396 2.272 0.1400 -0.4781 -1.4286 35559TIP3 H163251 4.951 6.369 2.310 0.9442 1.8958 -1.3389 35559TIP3 H263252 4.803 6.339 2.313 1.0028 1.3201 3.0308 35560TIP3 OH263253 11.311 10.831 10.931 -0.2439 -0.5501 0.5208 35560TIP3 H163254 11.406 10.833 10.918 -0.4719 -2.2747 -2.0795 35560TIP3 H263255 11.291 10.738 10.943 -1.7741 -0.4122 -0.7405 35561TIP3 OH263256 4.962 9.780 4.349 -0.1510 -0.0790 -0.1562 35561TIP3 H163257 4.896 9.729 4.395 -1.0881 1.8189 0.6997 35561TIP3 H263258 5.041 9.726 4.354 -1.0589 -1.3878 0.8021 35562TIP3 OH263259 4.529 5.987 12.839 0.0902 0.4212 0.4410 35562TIP3 H163260 4.545 6.049 12.768 1.0295 -2.2387 -1.8630 35562TIP3 H263261 4.436 5.998 12.860 -0.1385 1.5074 -0.9666 35563TIP3 OH263262 0.969 0.197 0.796 0.1613 0.5236 -0.4715 35563TIP3 H163263 0.999 0.260 0.731 -0.0493 0.3279 -0.7645 35563TIP3 H263264 0.969 0.113 0.749 0.7651 0.2477 0.0097 35564TIP3 OH263265 6.739 9.193 0.102 0.3423 0.4083 -0.0655 35564TIP3 H163266 6.733 9.287 0.085 0.5538 0.4303 -0.0196 35564TIP3 H263267 6.688 9.179 0.182 -0.9268 0.2537 -0.8655 35565TIP3 OH263268 8.442 11.116 0.379 0.1513 0.1217 0.0336 35565TIP3 H163269 8.348 11.099 0.374 -0.7061 2.7642 3.2046 35565TIP3 H263270 8.448 11.211 0.390 2.8819 -0.2440 3.0732 35566TIP3 OH263271 3.197 8.443 4.703 -0.4729 0.5779 0.1901 35566TIP3 H163272 3.163 8.380 4.639 0.9774 -0.4962 0.4132 35566TIP3 H263273 3.141 8.433 4.779 0.6227 -1.6170 0.7925 35567TIP3 OH263274 0.115 7.465 12.451 -0.7633 0.7858 -0.0987 35567TIP3 H163275 0.071 7.380 12.446 -1.7024 1.3234 -2.5933 35567TIP3 H263276 0.048 7.528 12.425 0.4040 2.0916 -0.0568 35568TIP3 OH263277 4.711 8.525 11.357 -0.1148 -0.3061 -0.2835 35568TIP3 H163278 4.625 8.559 11.383 -0.2611 0.0669 -1.2356 35568TIP3 H263279 4.693 8.469 11.282 0.7214 1.7812 -2.1531 35569TIP3 OH263280 6.374 6.559 12.610 -0.0873 0.4142 0.0677 35569TIP3 H163281 6.292 6.602 12.634 -0.5121 -0.3085 -0.0622 35569TIP3 H263282 6.352 6.507 12.533 -0.2575 -2.0696 1.6952 35570TIP3 OH263283 10.247 0.455 3.090 -0.4983 -0.1784 0.2464 35570TIP3 H163284 10.158 0.427 3.111 -0.8390 -0.0344 -0.9782 35570TIP3 H263285 10.238 0.509 3.012 0.7608 -0.7681 -0.3348 35571TIP3 OH263286 9.596 5.584 3.084 0.3053 -0.1737 -0.0520 35571TIP3 H163287 9.591 5.637 3.163 0.7080 0.7890 -0.6553 35571TIP3 H263288 9.519 5.609 3.033 1.1174 0.7564 -0.8749 35572TIP3 OH263289 7.905 5.816 11.334 0.3551 0.3861 -0.6222 35572TIP3 H163290 7.925 5.887 11.273 0.0056 0.4659 -0.6473 35572TIP3 H263291 7.877 5.744 11.278 0.8246 0.1852 -0.6042 35573TIP3 OH263292 4.903 8.794 9.780 -0.0644 -0.2173 1.0359 35573TIP3 H163293 4.808 8.785 9.776 -0.0180 -0.4198 0.3034 35573TIP3 H263294 4.929 8.744 9.857 -0.6152 0.4259 1.6636 35574TIP3 OH263295 10.009 9.134 0.307 0.3960 -0.2129 -0.2311 35574TIP3 H163296 10.032 9.208 0.251 -0.2028 0.7097 0.7194 35574TIP3 H263297 10.067 9.142 0.383 -1.2610 0.6746 0.9915 35575TIP3 OH263298 11.761 10.188 3.502 -0.4384 -0.1942 0.1935 35575TIP3 H163299 11.777 10.282 3.506 -1.0697 -0.0968 0.7482 35575TIP3 H263300 11.769 10.159 3.593 1.0310 -0.9165 -0.1221 35576TIP3 OH263301 3.017 7.104 0.794 0.3460 -0.1061 -0.2472 35576TIP3 H163302 3.028 7.160 0.871 2.4690 -0.9605 0.1431 35576TIP3 H263303 3.043 7.017 0.823 -2.6537 -1.3532 -0.9053 35577TIP3 OH263304 3.287 4.793 0.325 0.2686 -0.0680 0.1836 35577TIP3 H163305 3.308 4.773 0.416 -0.8196 -1.5158 0.1406 35577TIP3 H263306 3.366 4.835 0.291 0.0175 2.3867 2.3092 35578TIP3 OH263307 0.722 3.442 10.672 -0.1440 -0.4611 0.3843 35578TIP3 H163308 0.716 3.505 10.744 0.1157 -0.8492 0.7520 35578TIP3 H263309 0.755 3.362 10.713 2.0580 -0.0841 -0.5252 35579TIP3 OH263310 6.710 11.362 2.326 -0.2259 -0.5887 0.0736 35579TIP3 H163311 6.735 11.376 2.418 -0.3977 0.5906 -0.0353 35579TIP3 H263312 6.642 11.296 2.330 -0.1867 -0.6006 0.7983 35580TIP3 OH263313 9.348 3.665 10.645 0.1241 -0.0086 -0.1931 35580TIP3 H163314 9.346 3.639 10.737 -2.1047 -0.5564 -0.3300 35580TIP3 H263315 9.319 3.756 10.646 -3.3099 -0.9675 -0.5127 35581TIP3 OH263316 5.388 8.163 1.686 0.1092 0.2060 0.6618 35581TIP3 H163317 5.305 8.143 1.731 -1.1123 2.2883 -0.4806 35581TIP3 H263318 5.389 8.104 1.611 0.1322 -0.4614 1.1727 35582TIP3 OH263319 0.304 1.602 12.142 0.6100 0.2443 0.3765 35582TIP3 H163320 0.310 1.652 12.061 -2.0721 0.3930 0.1829 35582TIP3 H263321 0.252 1.525 12.119 -0.6180 0.5164 1.9932 35583TIP3 OH263322 11.721 1.580 4.582 -0.5432 -0.1089 -0.4616 35583TIP3 H163323 11.734 1.665 4.624 -0.6522 -1.0272 1.5380 35583TIP3 H263324 11.807 1.538 4.585 -0.6415 -0.3411 -0.8129 35584TIP3 OH263325 9.789 3.877 2.899 -0.0526 -0.2850 -0.2700 35584TIP3 H163326 9.867 3.830 2.929 -0.1958 0.3834 1.2437 35584TIP3 H263327 9.809 3.969 2.919 -0.2205 0.2012 -2.1651 35585TIP3 OH263328 6.905 10.171 2.927 -0.5078 -0.3143 -0.0987 35585TIP3 H163329 6.971 10.146 2.992 -2.0308 -1.1536 1.2013 35585TIP3 H263330 6.894 10.265 2.939 -1.0885 -0.5192 1.2536 35586TIP3 OH263331 8.845 11.652 1.142 0.4727 0.0172 0.0152 35586TIP3 H163332 8.758 11.666 1.105 1.5328 0.8952 -2.4129 35586TIP3 H263333 8.858 11.724 1.203 0.1201 0.9143 -0.9410 35587TIP3 OH263334 6.960 1.769 2.453 0.6564 0.2154 -0.3614 35587TIP3 H163335 7.004 1.700 2.503 1.3413 1.6901 1.1814 35587TIP3 H263336 7.017 1.784 2.378 0.9080 -0.3617 -0.2897 35588TIP3 OH263337 10.318 4.424 0.520 -0.2151 0.0940 0.3886 35588TIP3 H163338 10.330 4.515 0.492 1.2282 -0.4667 -1.0057 35588TIP3 H263339 10.357 4.420 0.607 1.3153 0.4644 -0.2433 35589TIP3 OH263340 11.048 11.203 9.236 -0.6009 0.4363 0.0947 35589TIP3 H163341 10.970 11.212 9.291 -2.2419 -2.9790 -1.3967 35589TIP3 H263342 11.034 11.122 9.187 3.6180 0.0338 -0.8073 35590TIP3 OH263343 3.658 2.310 1.157 -0.3269 0.0532 -0.6350 35590TIP3 H163344 3.726 2.369 1.189 1.3590 -1.1944 -1.7033 35590TIP3 H263345 3.616 2.276 1.236 -0.5950 1.7767 0.0168 35591TIP3 OH263346 4.449 11.885 11.630 0.3766 0.4597 -0.0535 35591TIP3 H163347 4.513 11.909 11.563 0.7146 -0.4280 -0.0629 35591TIP3 H263348 4.467 11.943 11.703 1.9159 -0.4950 0.3567 35592TIP3 OH263349 10.219 6.485 11.247 -0.9566 0.2056 0.2995 35592TIP3 H163350 10.173 6.514 11.168 0.9259 -0.1055 -0.9638 35592TIP3 H263351 10.286 6.552 11.261 -0.3755 -0.4700 0.8023 35593TIP3 OH263352 2.055 9.236 10.427 -0.3990 0.0027 -0.1110 35593TIP3 H163353 2.014 9.156 10.460 0.2502 -0.2902 -0.0042 35593TIP3 H263354 1.993 9.269 10.362 -0.3504 -0.9778 -0.6722 35594TIP3 OH263355 1.355 4.882 2.756 -0.0962 0.8248 -0.5987 35594TIP3 H163356 1.361 4.798 2.711 0.6749 0.9669 -0.7759 35594TIP3 H263357 1.268 4.915 2.733 -0.5526 -0.0855 -0.2235 35595TIP3 OH263358 0.963 1.341 1.082 0.0169 -0.4709 -0.0818 35595TIP3 H163359 0.880 1.337 1.035 -0.5824 0.3466 0.8591 35595TIP3 H263360 0.941 1.380 1.167 1.5371 0.8454 -0.2262 35596TIP3 OH263361 6.317 10.929 10.125 -0.0764 0.3809 -0.5412 35596TIP3 H163362 6.328 10.991 10.197 -0.4873 -0.8262 0.6092 35596TIP3 H263363 6.348 10.976 10.048 0.4825 1.6813 0.4343 35597TIP3 OH263364 9.099 7.212 1.260 -0.8398 -0.1290 -0.2576 35597TIP3 H163365 9.102 7.304 1.288 1.2041 -0.7246 1.8710 35597TIP3 H263366 9.094 7.216 1.165 1.1393 2.2471 -0.3632 35598TIP3 OH263367 10.966 3.794 3.997 -0.0944 0.3194 -0.0949 35598TIP3 H163368 10.963 3.700 4.012 -0.5908 0.6733 2.4350 35598TIP3 H263369 11.024 3.804 3.921 1.8361 -1.8917 0.9351 35599TIP3 OH263370 7.873 11.809 10.890 0.5272 0.1076 0.2525 35599TIP3 H163371 7.957 11.810 10.937 -0.5603 0.1786 2.3125 35599TIP3 H263372 7.863 11.718 10.862 1.4478 0.1731 -0.3257 35600TIP3 OH263373 8.321 0.982 1.826 -0.4747 -0.2139 0.0087 35600TIP3 H163374 8.312 1.019 1.738 1.0657 0.7967 0.2313 35600TIP3 H263375 8.274 0.899 1.822 -0.8711 0.0477 -1.6219 35601TIP3 OH263376 11.312 3.411 8.504 -0.0384 -0.1380 0.3311 35601TIP3 H163377 11.354 3.364 8.432 -0.1960 1.1558 -0.6449 35601TIP3 H263378 11.264 3.483 8.461 0.2800 0.9675 1.7462 35602TIP3 OH263379 7.413 9.656 3.714 1.1849 0.0837 -0.0143 35602TIP3 H163380 7.484 9.604 3.752 0.3697 -0.6392 0.5736 35602TIP3 H263381 7.439 9.670 3.623 1.2391 -1.7329 -0.3130 35603TIP3 OH263382 0.795 3.320 3.089 0.0052 0.0363 0.3940 35603TIP3 H163383 0.822 3.275 3.009 0.6048 0.5820 0.2904 35603TIP3 H263384 0.728 3.382 3.061 -1.4253 -1.3342 0.6548 35604TIP3 OH263385 5.629 10.310 1.564 -0.2646 -0.0189 0.5228 35604TIP3 H163386 5.608 10.328 1.655 -0.2390 0.6488 0.4008 35604TIP3 H263387 5.544 10.307 1.520 -0.2166 0.9593 0.3409 35605TIP3 OH263388 0.764 10.526 12.571 -0.2811 -0.2018 0.6259 35605TIP3 H163389 0.770 10.606 12.624 1.3798 1.2258 -1.5617 35605TIP3 H263390 0.700 10.548 12.503 0.2331 -0.6926 -0.0282 35606TIP3 OH263391 1.980 7.070 4.459 0.4388 0.5663 0.1086 35606TIP3 H163392 1.920 7.064 4.385 2.0332 -0.4636 -1.1776 35606TIP3 H263393 1.928 7.040 4.534 0.0229 -3.1320 -1.4033 35607TIP3 OH263394 8.752 10.967 8.325 -0.0733 0.0095 0.3468 35607TIP3 H163395 8.689 10.962 8.397 -0.6281 0.7984 -0.0709 35607TIP3 H263396 8.794 11.053 8.336 0.9784 -0.5261 0.6502 35608TIP3 OH263397 7.068 6.848 9.011 -0.5214 0.1949 0.2821 35608TIP3 H163398 7.131 6.842 8.940 0.2329 -0.4386 0.9906 35608TIP3 H263399 7.108 6.801 9.084 -2.5787 -1.9024 0.2056 35609TIP3 OH263400 4.721 10.383 9.090 -0.1430 0.0226 -0.0030 35609TIP3 H163401 4.678 10.378 9.005 2.3703 -0.4648 -1.3569 35609TIP3 H263402 4.707 10.297 9.129 0.4913 -0.5114 -0.9108 35610TIP3 OH263403 7.332 8.851 1.927 -1.0120 -0.5259 -0.2955 35610TIP3 H163404 7.332 8.942 1.899 0.2240 -0.6778 -0.8837 35610TIP3 H263405 7.240 8.831 1.945 -1.4580 0.4933 -1.2946 35611TIP3 OH263406 6.405 3.214 3.410 -0.0080 -0.7769 0.2492 35611TIP3 H163407 6.323 3.165 3.405 0.1554 -0.9441 -3.0280 35611TIP3 H263408 6.384 3.300 3.374 1.4428 -1.2754 -2.0316 35612TIP3 OH263409 4.652 11.064 1.217 -0.0938 -0.5975 -0.4435 35612TIP3 H163410 4.622 11.056 1.126 0.9046 -0.4953 -0.8036 35612TIP3 H263411 4.704 11.144 1.218 0.0758 -0.7098 0.1719 35613TIP3 OH263412 5.212 2.874 3.021 0.3523 -0.1332 -0.1445 35613TIP3 H163413 5.301 2.872 3.055 0.0459 -1.0823 0.6492 35613TIP3 H263414 5.218 2.925 2.940 1.9864 -1.7465 -1.1160 35614TIP3 OH263415 9.730 5.050 11.882 0.0436 0.4293 1.0678 35614TIP3 H163416 9.813 5.089 11.909 0.6035 0.8547 -1.1121 35614TIP3 H263417 9.663 5.112 11.911 0.6767 1.3161 0.6282 35615TIP3 OH263418 6.746 9.382 3.566 -0.2747 -0.5060 -0.1460 35615TIP3 H163419 6.712 9.348 3.649 -4.1878 2.0733 -0.4765 35615TIP3 H263420 6.678 9.362 3.502 0.0889 2.4024 -1.5642 35616TIP3 OH263421 4.523 5.485 0.828 -0.0883 0.6406 0.1440 35616TIP3 H163422 4.460 5.505 0.897 0.9803 0.5428 1.1888 35616TIP3 H263423 4.469 5.467 0.751 -1.4309 -0.8870 1.3468 35617TIP3 OH263424 8.181 2.141 4.030 0.6597 0.6089 -0.2355 35617TIP3 H163425 8.208 2.233 4.040 0.1142 0.6343 1.4084 35617TIP3 H263426 8.262 2.094 4.015 1.1518 1.1969 0.4611 35618TIP3 OH263427 7.338 9.917 10.456 0.6017 -0.5192 -0.4884 35618TIP3 H163428 7.260 9.902 10.403 0.1131 0.3316 -0.0318 35618TIP3 H263429 7.360 9.830 10.491 -0.4791 -0.6817 -0.1614 35619TIP3 OH263430 7.208 8.675 10.150 -0.0274 0.0321 -0.1333 35619TIP3 H163431 7.153 8.606 10.113 0.9115 -2.2451 2.4075 35619TIP3 H263432 7.297 8.641 10.143 0.7883 2.2078 -1.1866 35620TIP3 OH263433 10.194 6.985 2.532 -0.0001 -0.1828 0.0924 35620TIP3 H163434 10.257 7.044 2.492 1.7800 -1.6691 0.5446 35620TIP3 H263435 10.130 7.042 2.575 2.6694 1.4949 2.1423 35621TIP3 OH263436 5.016 11.923 3.536 0.1055 0.1002 0.6992 35621TIP3 H163437 5.009 11.942 3.442 -0.6646 3.1185 1.2290 35621TIP3 H263438 5.012 11.828 3.542 4.0845 -0.5357 -2.5493 35622TIP3 OH263439 6.638 5.753 9.017 0.2485 0.2268 0.7417 35622TIP3 H163440 6.606 5.683 8.960 1.3827 1.6071 -1.7398 35622TIP3 H263441 6.652 5.827 8.959 0.9383 1.9410 2.9520 35623TIP3 OH263442 9.842 0.283 8.710 0.3474 -0.1780 0.1166 35623TIP3 H163443 9.851 0.232 8.791 1.2203 2.0046 1.4724 35623TIP3 H263444 9.925 0.270 8.664 0.3602 -0.3635 0.1914 35624TIP3 OH263445 7.255 6.574 12.732 -0.0185 -0.5201 -0.3370 35624TIP3 H163446 7.219 6.537 12.651 1.1762 0.1441 -1.2083 35624TIP3 H263447 7.328 6.516 12.755 -0.7100 -1.0452 0.6199 35625TIP3 OH263448 2.536 4.684 3.395 0.2941 -0.0302 0.0602 35625TIP3 H163449 2.458 4.627 3.395 1.0574 -1.1425 -0.8736 35625TIP3 H263450 2.600 4.636 3.448 1.0807 -0.2627 -1.0708 35626TIP3 OH263451 3.498 0.836 2.829 0.4234 -0.6220 -0.4374 35626TIP3 H163452 3.558 0.902 2.864 1.4418 -0.3445 -2.5537 35626TIP3 H263453 3.413 0.880 2.824 0.8698 0.1990 -0.8747 35627TIP3 OH263454 6.999 9.571 9.906 -0.2925 -0.1415 0.1577 35627TIP3 H163455 7.018 9.477 9.904 0.7694 0.0115 1.4786 35627TIP3 H263456 6.921 9.578 9.961 -1.5814 -0.3880 -1.5704 35628TIP3 OH263457 3.102 8.386 10.801 0.4774 -0.5784 -0.5103 35628TIP3 H163458 3.141 8.472 10.787 2.0507 -1.1703 0.0589 35628TIP3 H263459 3.008 8.403 10.803 0.6053 0.7960 -2.6343 35629TIP3 OH263460 6.648 5.685 12.909 0.2469 -0.0891 0.3519 35629TIP3 H163461 6.630 5.779 12.904 0.2280 0.0352 2.1003 35629TIP3 H263462 6.727 5.678 12.963 -0.6459 -1.1186 1.5925 35630TIP3 OH263463 2.144 6.936 10.218 -0.1532 -0.3264 -0.1164 35630TIP3 H163464 2.147 6.977 10.304 1.1949 0.0081 -0.3106 35630TIP3 H263465 2.154 6.842 10.236 -0.5880 -0.3299 0.1294 35631TIP3 OH263466 0.664 5.007 2.713 0.3428 -0.7208 -0.1215 35631TIP3 H163467 0.630 5.096 2.727 0.0767 -0.9118 0.4948 35631TIP3 H263468 0.588 4.950 2.729 0.0019 -0.9830 -2.3755 35632TIP3 OH263469 10.961 11.486 8.340 0.2125 -0.9285 -0.1539 35632TIP3 H163470 10.992 11.570 8.374 2.0972 -2.4514 2.2354 35632TIP3 H263471 10.866 11.489 8.350 0.2652 0.7911 0.0914 35633TIP3 OH263472 11.900 11.327 9.911 -0.0287 -0.2577 -0.2256 35633TIP3 H163473 11.865 11.299 9.826 0.9634 -0.1288 -0.6900 35633TIP3 H263474 11.982 11.279 9.920 0.2778 0.3426 0.2783 35634TIP3 OH263475 5.826 5.653 9.527 0.1878 -0.1250 0.1832 35634TIP3 H163476 5.796 5.577 9.576 1.7282 0.1152 1.6036 35634TIP3 H263477 5.802 5.728 9.582 0.4768 0.2721 -0.2206 35635TIP3 OH263478 8.305 5.113 8.397 0.1419 -0.5377 0.1446 35635TIP3 H163479 8.268 5.040 8.347 1.9209 -1.7868 0.5461 35635TIP3 H263480 8.233 5.142 8.453 -0.7575 -1.6525 -0.3726 35636TIP3 OH263481 3.151 6.627 3.240 -0.0541 0.4832 0.1503 35636TIP3 H163482 3.064 6.665 3.255 -1.0021 -1.6308 0.3495 35636TIP3 H263483 3.150 6.598 3.149 0.6888 0.9743 -0.0272 35637TIP3 OH263484 1.059 6.568 11.284 0.3370 0.2885 0.0391 35637TIP3 H163485 1.127 6.516 11.242 0.3356 0.3614 -0.0516 35637TIP3 H263486 0.977 6.524 11.261 0.1915 1.2303 -1.3642 35638TIP3 OH263487 4.799 7.422 12.482 -0.3576 -0.1596 -0.4337 35638TIP3 H163488 4.811 7.357 12.413 0.4584 1.9684 -2.4517 35638TIP3 H263489 4.706 7.446 12.476 -0.4723 -0.5403 -0.2281 35639TIP3 OH263490 1.870 8.784 3.974 0.2286 -0.0893 0.8541 35639TIP3 H163491 1.866 8.878 3.994 0.1646 -0.3555 2.1408 35639TIP3 H263492 1.787 8.749 4.008 0.8313 -0.8307 1.5911 35640TIP3 OH263493 5.350 2.159 0.751 -0.1594 0.0633 -0.5983 35640TIP3 H163494 5.292 2.226 0.786 0.5694 0.5914 -0.3670 35640TIP3 H263495 5.428 2.207 0.723 1.1834 -0.8799 1.3292 35641TIP3 OH263496 5.523 1.355 10.354 0.4124 -0.3650 0.0233 35641TIP3 H163497 5.462 1.426 10.373 -0.1706 -1.2931 1.8345 35641TIP3 H263498 5.467 1.280 10.330 0.7599 -1.3228 2.0311 35642TIP3 OH263499 3.493 0.582 2.930 -0.4763 -0.1819 -0.5892 35642TIP3 H163500 3.404 0.560 2.957 -0.5618 -1.1268 -1.5499 35642TIP3 H263501 3.484 0.663 2.881 -0.7291 0.0091 -0.2309 35643TIP3 OH263502 1.154 5.750 2.479 -0.4842 0.3910 0.5065 35643TIP3 H163503 1.089 5.782 2.540 -1.1421 0.5801 -0.2769 35643TIP3 H263504 1.166 5.657 2.502 -0.9542 0.3834 0.7198 35644TIP3 OH263505 6.098 7.701 2.714 0.2420 0.6088 -0.2824 35644TIP3 H163506 6.041 7.647 2.768 0.1561 -0.9819 -1.8503 35644TIP3 H263507 6.039 7.743 2.651 0.7271 -1.3019 -2.1238 35645TIP3 OH263508 10.561 2.711 11.304 -0.3519 -0.3608 -0.2188 35645TIP3 H163509 10.604 2.712 11.218 -0.6155 -0.8888 -0.3574 35645TIP3 H263510 10.518 2.626 11.309 2.1226 -1.6300 1.6493 35646TIP3 OH263511 8.820 0.504 12.335 -0.4046 -0.0703 -0.2622 35646TIP3 H163512 8.849 0.579 12.283 0.2985 -1.0904 -1.3767 35646TIP3 H263513 8.900 0.461 12.362 -0.7415 0.5692 1.9529 35647TIP3 OH263514 0.455 8.105 11.606 -0.0528 0.5755 -0.6978 35647TIP3 H163515 0.427 8.195 11.586 -0.7106 0.7461 0.8688 35647TIP3 H263516 0.388 8.050 11.565 1.6471 0.6068 -3.8400 35648TIP3 OH263517 5.017 11.846 0.044 -0.1608 -0.0959 -0.2896 35648TIP3 H163518 4.993 11.935 0.022 1.9973 0.6721 0.2105 35648TIP3 H263519 4.988 11.835 0.135 1.0304 0.7178 0.2172 35649TIP3 OH263520 6.673 6.928 3.274 0.6149 0.6821 -0.4184 35649TIP3 H163521 6.657 7.004 3.330 -3.7626 -0.9669 0.9503 35649TIP3 H263522 6.676 6.854 3.334 0.4103 -0.6899 -2.0088 35650TIP3 OH263523 11.204 1.286 9.836 0.0823 -0.0179 -0.0277 35650TIP3 H163524 11.131 1.280 9.774 -2.8046 -0.6858 3.1468 35650TIP3 H263525 11.206 1.378 9.862 -0.7949 -0.2960 1.0940 35651TIP3 OH263526 11.469 11.514 8.611 -0.0989 0.0503 0.0114 35651TIP3 H163527 11.379 11.523 8.579 0.1419 -0.2542 -0.7698 35651TIP3 H263528 11.520 11.487 8.534 0.8858 1.3975 0.1583 35652TIP3 OH263529 10.025 11.338 10.009 -0.0301 0.5027 -0.0597 35652TIP3 H163530 9.938 11.334 9.968 -0.0105 -1.0047 -0.0200 35652TIP3 H263531 10.007 11.336 10.103 0.0215 1.2427 -0.0286 35653TIP3 OH263532 5.369 1.980 1.817 0.3630 0.4474 0.2907 35653TIP3 H163533 5.455 1.979 1.859 0.5369 -0.9564 -0.0489 35653TIP3 H263534 5.333 1.893 1.833 -0.2711 0.4428 -0.9973 35654TIP3 OH263535 0.275 11.220 11.953 -0.1010 -0.2382 -0.0182 35654TIP3 H163536 0.276 11.133 11.992 0.8017 0.9788 2.8672 35654TIP3 H263537 0.209 11.268 12.003 0.8224 1.2937 -0.2162 35655TIP3 OH263538 10.838 6.226 0.827 0.1425 -0.0452 -0.3089 35655TIP3 H163539 10.884 6.298 0.870 -0.9752 0.2980 0.3622 35655TIP3 H263540 10.747 6.253 0.826 -0.4119 -1.7241 0.5572 35656TIP3 OH263541 1.857 10.149 9.334 0.1738 0.4152 -0.4920 35656TIP3 H163542 1.939 10.169 9.380 -0.1750 -2.6760 1.7900 35656TIP3 H263543 1.793 10.210 9.371 0.3674 -0.6540 1.7717 35657TIP3 OH263544 0.185 6.803 2.041 -0.3591 0.4466 0.4895 35657TIP3 H163545 0.103 6.851 2.044 -0.1007 0.8683 1.7046 35657TIP3 H263546 0.252 6.869 2.024 -0.1607 0.2781 0.6003 35658TIP3 OH263547 10.279 5.077 10.372 -0.3347 0.1925 -0.3060 35658TIP3 H163548 10.339 5.009 10.342 -0.2106 0.3816 -0.4857 35658TIP3 H263549 10.336 5.150 10.397 -0.5357 0.7227 -1.3655 35659TIP3 OH263550 1.856 0.837 10.107 0.0706 0.0694 0.1071 35659TIP3 H163551 1.936 0.876 10.142 -0.1079 0.4626 0.0831 35659TIP3 H263552 1.785 0.883 10.153 -0.1679 0.4800 -0.6488 35660TIP3 OH263553 9.813 10.514 10.176 -0.0269 0.1160 -0.2414 35660TIP3 H163554 9.765 10.583 10.130 -0.9878 -0.6151 -0.3555 35660TIP3 H263555 9.779 10.433 10.139 0.4453 -0.4430 0.5312 35661TIP3 OH263556 4.892 4.231 12.597 0.1425 0.4900 0.2253 35661TIP3 H163557 4.899 4.323 12.574 0.9323 0.3373 -0.1591 35661TIP3 H263558 4.830 4.195 12.534 -0.5076 0.8349 0.6464 35662TIP3 OH263559 7.243 11.247 11.774 -0.3188 0.1806 0.6166 35662TIP3 H163560 7.316 11.186 11.786 -0.8123 -0.9244 -1.4034 35662TIP3 H263561 7.219 11.273 11.862 1.0027 -1.2628 1.4645 35663TIP3 OH263562 10.453 4.857 3.103 0.5192 0.5763 -0.2818 35663TIP3 H163563 10.435 4.896 3.189 0.4722 0.7635 -0.3745 35663TIP3 H263564 10.409 4.916 3.041 1.1858 0.8569 -0.4896 35664TIP3 OH263565 3.866 0.861 1.172 0.8800 -0.9729 -0.3001 35664TIP3 H163566 3.853 0.873 1.266 -0.6261 -0.8787 -0.4860 35664TIP3 H263567 3.806 0.789 1.149 1.5291 -1.2710 -1.1170 35665TIP3 OH263568 7.583 1.990 12.828 -0.6118 0.1664 -0.6456 35665TIP3 H163569 7.501 2.021 12.790 -0.7416 -0.5365 -0.9572 35665TIP3 H263570 7.634 1.959 12.753 0.7877 2.4263 -0.7106 35666TIP3 OH263571 8.878 2.765 8.348 0.1541 -0.8010 0.2369 35666TIP3 H163572 8.812 2.803 8.290 0.2536 0.5743 0.9743 35666TIP3 H263573 8.850 2.675 8.359 -1.3515 -0.3829 0.1422 35667TIP3 OH263574 10.193 8.337 2.475 0.4230 -0.2414 -0.1165 35667TIP3 H163575 10.118 8.346 2.534 1.1463 1.7137 0.6108 35667TIP3 H263576 10.233 8.254 2.500 -0.1464 -0.1703 1.1155 35668TIP3 OH263577 5.156 1.178 1.445 -0.4878 0.3490 0.1346 35668TIP3 H163578 5.229 1.232 1.413 -0.4147 1.7031 2.3553 35668TIP3 H263579 5.160 1.099 1.391 2.7846 0.2564 0.2848 35669TIP3 OH263580 5.461 10.465 10.194 0.0107 -0.2238 0.1233 35669TIP3 H163581 5.529 10.411 10.232 -0.0702 0.0606 0.6852 35669TIP3 H263582 5.507 10.525 10.135 0.1444 -0.6248 -0.1782 35670TIP3 OH263583 9.098 1.273 2.495 0.2992 -0.3210 -0.2586 35670TIP3 H163584 9.154 1.196 2.491 1.4365 0.3817 1.2385 35670TIP3 H263585 9.158 1.346 2.509 -0.7783 0.8277 -1.2879 35671TIP3 OH263586 7.537 10.249 10.154 0.4558 -0.5987 -0.3560 35671TIP3 H163587 7.444 10.225 10.150 0.8109 -1.9226 -1.4742 35671TIP3 H263588 7.576 10.182 10.210 1.0794 -1.3552 -1.6469 35672TIP3 OH263589 9.689 1.400 8.899 0.5772 -0.1484 0.2110 35672TIP3 H163590 9.673 1.316 8.856 0.0186 -0.6311 1.3155 35672TIP3 H263591 9.778 1.424 8.872 0.7204 -1.0591 -0.1789 35673TIP3 OH263592 8.189 0.294 4.044 0.4168 -0.1253 0.0581 35673TIP3 H163593 8.191 0.352 3.967 3.7181 -1.2337 -0.8541 35673TIP3 H263594 8.232 0.345 4.113 3.1308 -1.2631 -0.6857 35674TIP3 OH263595 4.005 7.834 0.541 0.9045 0.2164 0.3722 35674TIP3 H163596 4.089 7.877 0.526 0.2715 1.0027 -1.3187 35674TIP3 H263597 3.978 7.862 0.628 2.0076 0.6355 0.5912 35675TIP3 OH263598 6.848 8.204 8.967 0.2406 -0.2455 0.6157 35675TIP3 H163599 6.855 8.138 8.898 0.8789 0.7132 -0.2544 35675TIP3 H263600 6.764 8.186 9.009 0.0530 -1.1289 -0.1079 35676TIP3 OH263601 4.443 3.675 4.322 0.3945 -0.6112 0.0093 35676TIP3 H163602 4.361 3.674 4.271 0.4726 0.6286 -0.1798 35676TIP3 H263603 4.424 3.733 4.396 0.5509 -1.7348 0.9552 35677TIP3 OH263604 6.441 1.741 1.021 -0.2610 0.2400 0.2347 35677TIP3 H163605 6.515 1.719 1.077 0.9172 -0.9879 -1.6670 35677TIP3 H263606 6.453 1.833 0.999 1.7483 -0.3115 -1.3519 35678TIP3 OH263607 5.290 5.321 12.285 0.1998 0.3062 -0.3298 35678TIP3 H163608 5.259 5.409 12.307 -0.8837 -0.1257 -0.0673 35678TIP3 H263609 5.354 5.300 12.353 -1.6680 -0.2350 1.3380 35679TIP3 OH263610 11.793 11.401 7.974 -0.4030 -0.7799 0.1719 35679TIP3 H163611 11.838 11.334 8.026 0.5533 0.0596 0.4514 35679TIP3 H263612 11.700 11.386 7.991 -0.1193 -0.6571 1.9674 35680TIP3 OH263613 5.084 2.372 1.178 -1.0175 0.8672 0.0255 35680TIP3 H163614 5.121 2.386 1.265 0.7680 -0.3381 -0.4974 35680TIP3 H263615 5.112 2.449 1.128 2.6794 -0.8748 -0.9018 35681TIP3 OH263616 6.685 8.894 11.580 -0.5518 0.4489 -0.5718 35681TIP3 H163617 6.748 8.883 11.651 0.1918 0.0993 -1.2627 35681TIP3 H263618 6.674 8.989 11.572 0.2426 0.5395 -0.7295 35682TIP3 OH263619 10.699 10.534 12.453 0.1508 -0.0706 -0.1704 35682TIP3 H163620 10.698 10.439 12.447 -3.6069 -0.2615 1.0960 35682TIP3 H263621 10.722 10.563 12.365 -2.1018 -2.2407 -1.6068 35683TIP3 OH263622 1.880 5.973 2.220 0.4458 -0.1313 -0.1410 35683TIP3 H163623 1.801 6.020 2.245 0.0184 -1.0210 0.2407 35683TIP3 H263624 1.883 5.979 2.125 -0.4349 -0.6265 -0.2090 35684TIP3 OH263625 5.434 4.087 12.728 -0.1780 -0.1251 -0.1035 35684TIP3 H163626 5.435 4.008 12.674 -0.9697 -1.3540 1.6157 35684TIP3 H263627 5.341 4.107 12.738 -0.1097 -0.5914 1.7204 35685TIP3 OH263628 9.722 10.645 3.190 -0.3587 -0.3225 0.1380 35685TIP3 H163629 9.754 10.573 3.244 0.0598 -0.7057 -0.6137 35685TIP3 H263630 9.800 10.699 3.173 -0.4855 -0.2081 -0.0882 35686TIP3 OH263631 6.185 9.587 1.324 0.0417 -0.0757 0.2628 35686TIP3 H163632 6.240 9.536 1.265 -1.4053 0.5166 -1.7004 35686TIP3 H263633 6.247 9.628 1.385 1.5962 -0.7572 -0.7958 35687TIP3 OH263634 6.879 11.753 2.870 -0.0687 0.1992 -0.0972 35687TIP3 H163635 6.815 11.768 2.801 -0.1601 1.1116 0.1828 35687TIP3 H263636 6.964 11.762 2.827 -0.1257 0.7341 -0.1016 35688TIP3 OH263637 9.121 0.253 12.001 0.1698 0.0536 -0.0972 35688TIP3 H163638 9.166 0.220 11.923 1.9392 -0.5711 1.1232 35688TIP3 H263639 9.049 0.191 12.014 1.4281 -1.4149 0.2258 35689TIP3 OH263640 11.860 4.835 1.825 -0.2068 -0.2270 0.3064 35689TIP3 H163641 11.819 4.904 1.773 1.4356 -0.1914 -1.0391 35689TIP3 H263642 11.886 4.769 1.760 3.7699 0.7256 0.6963 35690TIP3 OH263643 11.904 10.407 9.170 -0.5601 0.3195 -0.3916 35690TIP3 H163644 11.902 10.494 9.210 1.2710 1.6110 -2.8121 35690TIP3 H263645 11.834 10.409 9.105 -0.0313 0.2915 -0.9728 35691TIP3 OH263646 4.430 3.356 4.792 -0.3580 0.3857 0.2206 35691TIP3 H163647 4.433 3.410 4.714 -1.8047 0.4912 0.2026 35691TIP3 H263648 4.434 3.266 4.760 1.9986 0.4177 0.2475 35692TIP3 OH263649 4.559 3.413 3.133 0.1742 -0.2291 -0.0067 35692TIP3 H163650 4.637 3.441 3.180 -0.2694 0.4088 0.3813 35692TIP3 H263651 4.499 3.487 3.141 0.1633 -0.0003 -1.8062 35693TIP3 OH263652 10.369 8.037 11.597 -0.2078 0.7269 0.0869 35693TIP3 H163653 10.386 8.040 11.503 -1.4358 -0.4019 -0.2069 35693TIP3 H263654 10.453 8.012 11.636 0.2026 0.7624 -0.7570 35694TIP3 OH263655 6.294 4.006 11.835 -0.2542 -0.7490 -0.0143 35694TIP3 H163656 6.314 4.059 11.758 0.5415 1.5672 1.6599 35694TIP3 H263657 6.209 3.966 11.816 -0.2646 0.0843 -1.9025 35695TIP3 OH263658 1.848 1.626 10.971 0.2403 0.2936 -0.0269 35695TIP3 H163659 1.873 1.652 11.059 1.5104 -3.2278 0.7957 35695TIP3 H263660 1.782 1.559 10.983 -0.7415 0.8609 -1.8701 35696TIP3 OH263661 7.086 1.159 10.593 -0.0796 -0.1498 0.1467 35696TIP3 H163662 7.144 1.092 10.557 -1.4260 -1.3232 0.1356 35696TIP3 H263663 7.066 1.216 10.518 -1.1669 -1.3548 -0.4980 35697TIP3 OH263664 11.616 3.631 12.066 0.4807 -0.3789 0.0022 35697TIP3 H163665 11.549 3.644 12.134 0.4891 -0.9209 0.1196 35697TIP3 H263666 11.693 3.678 12.099 0.2897 -0.1139 0.0720 35698TIP3 OH263667 0.286 2.549 10.690 1.0021 0.8746 0.0425 35698TIP3 H163668 0.356 2.483 10.682 0.7645 0.5733 0.3796 35698TIP3 H263669 0.217 2.504 10.739 0.6673 1.2471 -0.0873 35699TIP3 OH263670 1.079 6.989 0.795 0.4360 -0.5497 -0.0208 35699TIP3 H163671 1.053 7.068 0.747 -2.1930 -0.2903 1.6194 35699TIP3 H263672 1.167 6.970 0.763 0.6296 2.2257 -1.5128 35700TIP3 OH263673 3.170 2.824 3.445 -0.0302 0.6282 -0.4319 35700TIP3 H163674 3.255 2.829 3.489 -0.1005 1.0403 -0.3438 35700TIP3 H263675 3.140 2.734 3.461 0.2429 0.5786 -0.1914 35701TIP3 OH263676 4.319 8.683 12.828 0.3553 -0.1949 0.1624 35701TIP3 H163677 4.317 8.778 12.843 1.0831 -0.2537 0.6503 35701TIP3 H263678 4.249 8.668 12.764 -0.8406 0.4624 1.2622 35702TIP3 OH263679 10.010 0.427 11.538 0.6292 -0.2148 0.3869 35702TIP3 H163680 10.034 0.513 11.571 -1.4401 0.6797 -0.3037 35702TIP3 H263681 9.982 0.378 11.616 0.4532 0.2302 0.6054 35703TIP3 OH263682 8.313 9.592 4.041 -0.0510 0.2898 -1.0318 35703TIP3 H163683 8.254 9.584 3.966 -0.4124 2.5856 -1.0682 35703TIP3 H263684 8.373 9.517 4.032 -2.1183 -1.3890 -1.6938 35704TIP3 OH263685 8.643 5.946 10.184 0.3200 -0.1324 0.1116 35704TIP3 H163686 8.704 5.992 10.127 0.6673 0.9004 1.2611 35704TIP3 H263687 8.669 5.854 10.179 -0.0332 -0.1543 -1.8046 35705TIP3 OH263688 8.096 3.268 1.895 -0.3526 0.5841 0.4646 35705TIP3 H163689 8.136 3.182 1.909 -1.8203 0.1069 2.0557 35705TIP3 H263690 8.087 3.274 1.800 0.4405 -0.6932 0.2674 35706TIP3 OH263691 1.825 10.206 10.439 0.0016 0.2953 -0.2544 35706TIP3 H163692 1.788 10.139 10.496 -1.4232 0.6561 -0.7122 35706TIP3 H263693 1.896 10.244 10.490 0.1271 -0.8114 0.4359 35707TIP3 OH263694 2.117 8.554 3.105 -0.0551 0.5529 -0.5990 35707TIP3 H163695 2.139 8.545 3.012 -0.4096 0.6505 -0.6938 35707TIP3 H263696 2.027 8.587 3.105 -1.6688 -3.2586 -0.2571 35708TIP3 OH263697 7.918 9.090 2.096 -0.1271 0.5918 0.2092 35708TIP3 H163698 7.973 9.089 2.018 1.4154 -0.2970 1.2761 35708TIP3 H263699 7.897 8.999 2.113 -1.3399 0.8590 0.2561 35709TIP3 OH263700 0.481 1.921 0.578 0.3099 -0.3962 0.4489 35709TIP3 H163701 0.544 1.977 0.532 -1.0078 1.0359 0.2929 35709TIP3 H263702 0.485 1.951 0.669 0.5424 -0.9604 0.6252 35710TIP3 OH263703 0.352 10.190 8.828 0.1117 0.4594 0.2070 35710TIP3 H163704 0.397 10.112 8.859 0.4538 1.0591 1.3014 35710TIP3 H263705 0.259 10.166 8.829 0.3302 -0.7535 -1.9909 35711TIP3 OH263706 10.930 3.588 11.022 -0.2827 0.0090 0.2124 35711TIP3 H163707 11.010 3.605 10.973 0.3276 -1.3928 0.6570 35711TIP3 H263708 10.947 3.624 11.109 -0.3288 0.1741 0.1516 35712TIP3 OH263709 4.916 9.650 0.569 -0.4678 0.3178 -0.2459 35712TIP3 H163710 4.907 9.623 0.478 -1.8726 -1.5934 0.4046 35712TIP3 H263711 4.888 9.574 0.620 3.4525 0.0177 1.9002 35713TIP3 OH263712 6.908 4.870 2.806 1.0708 0.2294 0.1709 35713TIP3 H163713 6.953 4.789 2.782 -0.2655 -0.5607 0.2350 35713TIP3 H263714 6.890 4.913 2.722 -0.0513 -0.5757 -0.0241 35714TIP3 OH263715 2.218 4.482 8.963 0.2770 0.1874 -0.0709 35714TIP3 H163716 2.202 4.456 8.872 1.5493 -0.0434 -0.2455 35714TIP3 H263717 2.203 4.577 8.963 -1.9697 -0.0988 0.0231 35715TIP3 OH263718 8.256 9.540 9.102 0.0962 -0.3737 -0.0956 35715TIP3 H163719 8.283 9.449 9.113 0.7686 -0.1690 -0.0068 35715TIP3 H263720 8.314 9.589 9.160 0.2888 0.1938 -0.7573 35716TIP3 OH263721 8.113 1.523 9.143 0.3556 -0.0716 -0.0217 35716TIP3 H163722 8.180 1.460 9.116 0.0003 -0.1455 -0.7377 35716TIP3 H263723 8.124 1.529 9.238 1.1446 -0.3487 -0.0854 35717TIP3 OH263724 4.265 3.743 2.451 0.3132 -0.4952 0.3750 35717TIP3 H163725 4.192 3.803 2.463 0.1967 -0.6937 0.6690 35717TIP3 H263726 4.340 3.800 2.435 0.4395 -0.2139 1.8541 35718TIP3 OH263727 3.004 9.784 8.753 -0.0242 0.2489 -0.0096 35718TIP3 H163728 2.915 9.775 8.720 0.8355 -2.5020 -1.9727 35718TIP3 H263729 3.003 9.740 8.838 -0.3813 -0.5695 -0.4257 35719TIP3 OH263730 2.485 7.076 9.589 0.4581 -0.6705 -0.3893 35719TIP3 H163731 2.503 7.106 9.678 2.0300 1.0466 -1.1984 35719TIP3 H263732 2.392 7.096 9.575 0.7460 1.2832 0.1211 35720TIP3 OH263733 5.702 9.305 1.243 0.5740 0.2601 0.0938 35720TIP3 H163734 5.764 9.330 1.175 0.0173 -1.5242 -1.1602 35720TIP3 H263735 5.628 9.268 1.194 -0.6941 0.6995 1.6160 35721TIP3 OH263736 6.431 8.111 1.520 -0.1856 0.1657 0.6417 35721TIP3 H163737 6.459 8.021 1.504 -0.1957 0.5102 -1.6138 35721TIP3 H263738 6.364 8.103 1.588 1.0354 -1.3095 1.7501 35722TIP3 OH263739 8.137 2.756 1.361 -0.0896 -0.2092 0.5338 35722TIP3 H163740 8.183 2.769 1.444 0.8060 -0.5564 0.1068 35722TIP3 H263741 8.207 2.751 1.295 -0.8304 1.8587 -0.5105 35723TIP3 OH263742 0.430 1.429 2.855 0.5362 -0.0276 0.1008 35723TIP3 H163743 0.404 1.454 2.766 2.2161 0.8139 -0.1813 35723TIP3 H263744 0.466 1.341 2.846 1.2296 0.2774 -0.1666 35724TIP3 OH263745 11.338 0.281 2.472 0.5944 0.2665 0.0208 35724TIP3 H163746 11.348 0.325 2.557 -0.5067 0.7255 -0.0786 35724TIP3 H263747 11.356 0.189 2.491 -0.2854 0.2568 0.9001 35725TIP3 OH263748 6.674 7.308 12.657 0.2147 0.0470 0.1852 35725TIP3 H163749 6.591 7.332 12.616 0.1048 -1.4933 -0.5781 35725TIP3 H263750 6.649 7.276 12.744 -0.1126 -1.1882 -0.3415 35726TIP3 OH263751 7.741 1.064 11.656 -0.0617 -0.1311 -0.1583 35726TIP3 H163752 7.696 0.981 11.670 -0.6946 0.5761 2.5456 35726TIP3 H263753 7.791 1.078 11.736 2.4242 0.7286 -1.7439 35727TIP3 OH263754 9.746 3.670 0.126 0.3499 0.6924 -0.8644 35727TIP3 H163755 9.686 3.614 0.175 1.4522 -0.3256 -0.6397 35727TIP3 H263756 9.831 3.656 0.167 1.0443 0.8958 -2.1813 35728TIP3 OH263757 6.997 6.562 9.353 0.1418 -0.1565 -0.1458 35728TIP3 H163758 7.030 6.541 9.440 -0.4583 0.1713 0.1623 35728TIP3 H263759 7.077 6.575 9.301 0.5104 -0.9948 0.1833 35729TIP3 OH263760 4.903 0.907 12.194 -0.6329 0.0118 -0.6321 35729TIP3 H163761 4.859 0.938 12.115 -0.5575 -1.0201 -1.0894 35729TIP3 H263762 4.895 0.812 12.190 1.7418 -0.2302 -0.7823 35730TIP3 OH263763 5.985 7.200 12.075 -0.0061 -0.2164 -0.0599 35730TIP3 H163764 6.071 7.239 12.088 0.2682 -0.7988 -0.1090 35730TIP3 H263765 5.971 7.204 11.980 0.1606 -0.5285 -0.0976 35731TIP3 OH263766 6.177 7.532 9.710 0.9190 -0.7036 -0.1710 35731TIP3 H163767 6.214 7.510 9.796 -1.2401 0.2554 1.1057 35731TIP3 H263768 6.171 7.627 9.709 -0.9293 -0.7749 -0.4901 35732TIP3 OH263769 2.669 0.888 8.959 0.3787 -0.1765 -0.0684 35732TIP3 H163770 2.626 0.862 9.040 0.1809 -1.0202 -0.4282 35732TIP3 H263771 2.737 0.949 8.986 -0.4217 0.4350 0.6058 35733TIP3 OH263772 11.268 6.773 10.498 0.0507 0.0397 0.1711 35733TIP3 H163773 11.183 6.781 10.456 -0.1493 0.1947 0.5936 35733TIP3 H263774 11.323 6.838 10.454 -0.2770 0.5094 0.4424 35734TIP3 OH263775 2.953 11.276 9.452 -0.9487 -0.1844 -0.3811 35734TIP3 H163776 2.903 11.201 9.419 -0.9996 0.8446 -2.8912 35734TIP3 H263777 3.010 11.239 9.519 -2.0262 -2.1801 -0.4697 35735TIP3 OH263778 8.691 7.329 12.061 -0.1018 -0.2411 -0.0132 35735TIP3 H163779 8.614 7.293 12.017 -0.3078 -1.7809 1.5074 35735TIP3 H263780 8.678 7.424 12.057 -0.8856 -0.3729 -1.8123 35736TIP3 OH263781 10.294 11.336 1.636 -0.0083 -0.1490 0.7145 35736TIP3 H163782 10.303 11.285 1.556 0.2362 1.2033 -0.1492 35736TIP3 H263783 10.264 11.272 1.702 0.7046 -1.4735 -0.1982 35737TIP3 OH263784 3.961 0.951 11.885 -0.2799 -0.5644 0.2031 35737TIP3 H163785 3.929 0.883 11.827 1.0719 -1.6000 0.6129 35737TIP3 H263786 3.966 0.909 11.971 1.8479 -0.4112 0.2035 35738TIP3 OH263787 8.446 1.738 2.858 0.2725 0.3616 -0.1682 35738TIP3 H163788 8.455 1.833 2.845 -0.5949 0.4448 -0.2120 35738TIP3 H263789 8.352 1.724 2.871 0.3794 -0.5095 -0.2587 35739TIP3 OH263790 0.690 2.164 8.749 -0.2349 -0.5943 -0.1974 35739TIP3 H163791 0.680 2.123 8.663 0.4504 -1.7806 0.2650 35739TIP3 H263792 0.705 2.257 8.730 -1.6496 -0.5576 -1.2807 35740TIP3 OH263793 5.209 0.749 12.148 -0.0962 -0.2428 0.2288 35740TIP3 H163794 5.154 0.782 12.077 -0.4835 -3.0367 -0.8983 35740TIP3 H263795 5.298 0.766 12.119 -0.2594 2.0036 0.8801 35741TIP3 OH263796 11.208 3.657 12.111 -0.2453 -0.2819 0.1829 35741TIP3 H163797 11.278 3.649 12.175 -0.2212 2.6686 0.6815 35741TIP3 H263798 11.127 3.648 12.162 -0.2097 1.0398 0.5307 35742TIP3 OH263799 0.222 7.558 9.821 -0.1810 -0.4795 -0.0273 35742TIP3 H163800 0.215 7.507 9.901 -0.3917 -1.7125 -0.7990 35742TIP3 H263801 0.274 7.502 9.762 -0.6888 0.0531 -1.0044 35743TIP3 OH263802 6.299 8.427 9.219 0.2237 0.1762 -0.2928 35743TIP3 H163803 6.299 8.493 9.150 -0.8666 -0.3358 -0.8177 35743TIP3 H263804 6.335 8.472 9.295 0.1965 1.1564 -0.8403 35744TIP3 OH263805 6.098 11.359 0.104 0.4919 0.1304 0.3692 35744TIP3 H163806 6.086 11.454 0.109 -0.9475 -0.0795 1.6128 35744TIP3 H263807 6.122 11.333 0.193 -1.8396 -0.9580 0.7519 35745TIP3 OH263808 8.877 10.531 3.144 -0.1883 0.3555 -0.4499 35745TIP3 H163809 8.952 10.542 3.084 -0.0827 -2.2551 -0.9471 35745TIP3 H263810 8.911 10.556 3.230 1.6719 -1.7052 -0.4824 35746TIP3 OH263811 3.808 8.248 2.831 -0.0495 0.1212 -0.3026 35746TIP3 H163812 3.808 8.159 2.865 -2.6534 0.2416 0.1645 35746TIP3 H263813 3.866 8.296 2.890 -0.4285 -0.7823 0.8329 35747TIP3 OH263814 10.085 1.866 2.413 0.3774 0.7015 0.0066 35747TIP3 H163815 9.997 1.897 2.391 -0.2104 -1.1924 -0.5041 35747TIP3 H263816 10.133 1.871 2.330 0.0414 -0.4656 -0.2687 35748TIP3 OH263817 4.089 0.921 10.761 -0.0768 -0.2565 0.2290 35748TIP3 H163818 4.168 0.927 10.708 0.7400 1.6381 1.5502 35748TIP3 H263819 4.103 0.983 10.833 -1.2521 -2.4133 2.4876 35749TIP3 OH263820 9.519 8.901 9.359 -0.2297 0.3451 0.0896 35749TIP3 H163821 9.601 8.875 9.317 -1.2093 -1.8145 -0.6386 35749TIP3 H263822 9.454 8.900 9.288 -1.0554 1.2322 0.7977 35750TIP3 OH263823 9.763 2.639 0.540 0.2780 0.9237 -0.1538 35750TIP3 H163824 9.708 2.717 0.538 0.4683 1.0549 -0.3139 35750TIP3 H263825 9.738 2.590 0.461 0.3033 0.9228 -0.1613 35751TIP3 OH263826 10.314 9.433 11.239 0.1451 -0.6201 0.3710 35751TIP3 H163827 10.302 9.397 11.152 0.7316 2.0424 -0.9270 35751TIP3 H263828 10.389 9.491 11.231 -0.1547 0.1663 2.4893 35752TIP3 OH263829 3.552 8.442 11.094 0.7234 0.4481 0.1991 35752TIP3 H163830 3.464 8.413 11.119 0.6293 0.7574 0.2307 35752TIP3 H263831 3.603 8.437 11.175 1.2768 -1.6750 -0.2254 35753TIP3 OH263832 4.070 11.585 2.013 0.4179 -0.3862 -0.8095 35753TIP3 H163833 4.070 11.653 1.946 1.5912 -0.7179 -1.1630 35753TIP3 H263834 3.991 11.602 2.064 1.0638 1.7281 -0.4016 35754TIP3 OH263835 11.233 2.375 9.445 -0.1170 -0.3946 0.1942 35754TIP3 H163836 11.215 2.336 9.360 0.2036 0.4232 -0.2570 35754TIP3 H263837 11.146 2.390 9.483 -0.2481 -1.4652 0.3529 35755TIP3 OH263838 6.141 0.418 12.325 0.3157 0.0406 0.0581 35755TIP3 H163839 6.213 0.415 12.262 -0.1469 -0.9621 -0.4494 35755TIP3 H263840 6.076 0.475 12.284 -1.2657 -2.8616 -1.8836 35756TIP3 OH263841 2.711 4.629 9.932 0.1599 -0.2312 -0.6053 35756TIP3 H163842 2.645 4.571 9.892 -0.0565 0.2363 -0.9416 35756TIP3 H263843 2.660 4.705 9.961 0.1063 -1.0825 1.7106 35757TIP3 OH263844 9.386 7.284 12.546 -0.2586 -0.0115 0.0952 35757TIP3 H163845 9.434 7.366 12.539 0.0715 -0.2070 0.0413 35757TIP3 H263846 9.452 7.219 12.568 -0.7132 -0.0394 1.4789 35758TIP3 OH263847 6.608 2.941 11.166 0.4421 0.1951 -0.3336 35758TIP3 H163848 6.599 3.035 11.153 2.5385 0.6232 0.7900 35758TIP3 H263849 6.553 2.922 11.242 0.6821 0.6777 -0.0345 35759TIP3 OH263850 8.226 11.426 2.561 -0.1230 -0.0177 -0.0535 35759TIP3 H163851 8.172 11.502 2.540 0.1131 0.0797 -0.3171 35759TIP3 H263852 8.287 11.457 2.627 1.6827 0.7610 -1.9783 35760TIP3 OH263853 9.315 0.334 3.796 0.5238 0.1610 0.2266 35760TIP3 H163854 9.259 0.412 3.798 0.6890 0.2683 0.8407 35760TIP3 H263855 9.261 0.268 3.752 -0.1848 0.1947 1.0106 35761TIP3 OH263856 3.493 3.406 3.970 -0.1634 -0.0323 0.1635 35761TIP3 H163857 3.409 3.446 3.992 -0.5761 -0.8682 0.1441 35761TIP3 H263858 3.544 3.410 4.051 -0.6428 -0.5456 0.4985 35762TIP3 OH263859 8.315 5.367 12.460 0.2893 0.0936 0.0635 35762TIP3 H163860 8.288 5.392 12.371 -0.9012 -0.3105 0.2941 35762TIP3 H263861 8.302 5.446 12.512 0.9762 0.3270 -0.1122 35763TIP3 OH263862 9.055 3.520 4.778 -0.2492 0.0465 0.7971 35763TIP3 H163863 8.988 3.582 4.748 -0.3063 0.1027 1.0433 35763TIP3 H263864 9.058 3.531 4.873 0.6112 0.5468 0.7239 35764TIP3 OH263865 2.869 7.873 11.068 0.3693 0.0893 0.2972 35764TIP3 H163866 2.938 7.842 11.127 -1.0641 -0.0038 2.0287 35764TIP3 H263867 2.911 7.879 10.982 2.2312 -0.9595 1.0754 35765TIP3 OH263868 0.988 10.232 11.255 -0.5536 0.1578 0.1934 35765TIP3 H163869 1.000 10.157 11.314 1.3680 0.7542 0.6112 35765TIP3 H263870 0.934 10.198 11.184 -0.3955 -1.4108 0.7891 35766TIP3 OH263871 0.805 11.154 10.468 -0.0437 0.2332 0.1978 35766TIP3 H163872 0.754 11.076 10.447 0.7349 -0.0246 -0.8110 35766TIP3 H263873 0.891 11.137 10.430 0.7470 0.7500 1.6660 35767TIP3 OH263874 8.449 10.668 3.805 -0.1257 -0.0539 -0.2687 35767TIP3 H163875 8.420 10.741 3.860 -1.6932 0.7009 -2.0102 35767TIP3 H263876 8.528 10.701 3.762 0.8971 -0.5185 1.1849 35768TIP3 OH263877 1.156 2.030 0.145 -0.5225 0.1005 0.5447 35768TIP3 H163878 1.075 1.999 0.184 -1.1924 -2.3940 -2.4362 35768TIP3 H263879 1.130 2.103 0.088 -0.2020 1.0510 1.5894 35769TIP3 OH263880 9.487 8.069 9.261 0.2415 -0.1191 0.6146 35769TIP3 H163881 9.505 8.002 9.327 -1.8186 -1.2018 0.1572 35769TIP3 H263882 9.393 8.062 9.245 0.5950 0.3659 -2.1717 35770TIP3 OH263883 6.247 7.335 0.246 -0.4861 -0.5459 -0.4660 35770TIP3 H163884 6.163 7.320 0.203 -0.0838 -1.7636 -0.8668 35770TIP3 H263885 6.310 7.339 0.175 -0.2744 1.1152 -0.2232 35771TIP3 OH263886 9.506 1.737 0.786 0.1862 0.1734 0.3915 35771TIP3 H163887 9.582 1.780 0.825 1.4200 0.3676 -1.9989 35771TIP3 H263888 9.430 1.783 0.822 1.2343 0.7400 1.9619 35772TIP3 OH263889 1.073 6.458 8.217 -0.2083 0.2167 0.5623 35772TIP3 H163890 1.009 6.529 8.223 0.3671 0.6773 1.7378 35772TIP3 H263891 1.141 6.492 8.159 -0.7181 -0.0237 -0.1811 35773TIP3 OH263892 0.649 6.617 12.829 -0.1117 -1.0662 -0.4099 35773TIP3 H163893 0.580 6.662 12.878 0.0098 -1.7248 0.3899 35773TIP3 H263894 0.731 6.645 12.870 -0.0800 -2.7163 0.7302 35774TIP3 OH263895 4.614 9.030 4.765 -0.1925 -0.6629 -0.4388 35774TIP3 H163896 4.583 8.959 4.710 -0.9319 -0.7614 0.0834 35774TIP3 H263897 4.535 9.078 4.790 0.3402 0.7153 -1.2697 35775TIP3 OH263898 0.621 10.877 12.245 0.1864 0.1993 -0.3010 35775TIP3 H163899 0.615 10.844 12.335 -1.0818 0.5483 -0.2326 35775TIP3 H263900 0.683 10.819 12.202 0.7263 -0.0447 0.7694 35776TIP3 OH263901 9.383 11.667 9.606 0.5059 0.6435 0.2498 35776TIP3 H163902 9.471 11.699 9.624 1.2492 0.5720 -2.7129 35776TIP3 H263903 9.326 11.742 9.621 0.9201 0.5354 2.7537 35777TIP3 OH263904 10.950 11.426 1.408 0.2216 0.2259 -0.1202 35777TIP3 H163905 10.892 11.412 1.334 0.2002 -1.2948 0.1392 35777TIP3 H263906 10.981 11.516 1.399 -1.4342 0.7607 -0.7772 35778TIP3 OH263907 11.839 6.672 10.293 -0.2763 -0.2406 0.6503 35778TIP3 H163908 11.785 6.622 10.232 0.5706 -0.9587 0.4525 35778TIP3 H263909 11.912 6.704 10.240 0.3302 -0.6470 1.2088 35779TIP3 OH263910 3.856 8.858 4.281 -0.6558 -0.0419 -0.0766 35779TIP3 H163911 3.931 8.799 4.291 -1.1641 -0.3958 2.2476 35779TIP3 H263912 3.843 8.865 4.186 1.5499 -0.9126 -0.4980 35780TIP3 OH263913 3.471 2.014 2.135 0.0461 -0.3495 0.1123 35780TIP3 H163914 3.484 1.925 2.105 0.5656 -0.2895 0.1412 35780TIP3 H263915 3.376 2.023 2.146 0.0229 -1.0358 0.5393 35781TIP3 OH263916 8.879 11.264 9.803 -0.5278 0.2715 -0.1285 35781TIP3 H163917 8.933 11.327 9.849 -0.2488 -1.3051 1.8689 35781TIP3 H263918 8.924 11.248 9.720 1.0136 0.4571 0.6441 35782TIP3 OH263919 4.008 11.147 4.743 0.3310 0.1265 -0.3879 35782TIP3 H163920 3.917 11.124 4.762 1.1046 -1.9558 1.0741 35782TIP3 H263921 4.027 11.219 4.803 0.2120 -0.7829 0.7829 35783TIP3 OH263922 7.957 6.662 3.773 -0.0356 -0.5926 -0.5324 35783TIP3 H163923 7.913 6.742 3.803 -1.2798 -0.4775 -2.5154 35783TIP3 H263924 7.967 6.673 3.679 0.3199 -2.5302 -0.7721 35784TIP3 OH263925 2.906 9.183 3.867 -0.4670 -0.5507 0.2077 35784TIP3 H163926 2.881 9.195 3.775 -0.1428 -2.2393 -0.1370 35784TIP3 H263927 2.864 9.255 3.913 0.8860 1.4492 -1.5064 35785TIP3 OH263928 6.760 1.112 1.134 0.2914 -0.4466 0.4199 35785TIP3 H163929 6.699 1.185 1.127 1.4678 0.4996 -0.2950 35785TIP3 H263930 6.799 1.105 1.046 2.0463 -0.2482 1.1390 35786TIP3 OH263931 3.318 6.729 8.570 -0.1664 0.0512 -0.3728 35786TIP3 H163932 3.253 6.685 8.515 -0.4097 1.4813 -1.2636 35786TIP3 H263933 3.363 6.790 8.511 1.8922 -0.7598 0.2457 35787TIP3 OH263934 1.098 2.425 10.887 0.9518 -0.2422 -0.5315 35787TIP3 H163935 1.028 2.407 10.824 0.0278 1.6459 -0.0955 35787TIP3 H263936 1.149 2.495 10.847 0.5776 0.7225 0.6297 35788TIP3 OH263937 4.431 7.157 9.911 0.6555 0.0055 0.5921 35788TIP3 H163938 4.447 7.062 9.916 -1.8457 -0.5119 0.3094 35788TIP3 H263939 4.341 7.167 9.942 0.8950 2.3241 0.6696 35789TIP3 OH263940 3.693 9.702 9.636 -0.0897 0.3466 0.0949 35789TIP3 H163941 3.653 9.700 9.723 -1.3050 0.0094 -0.4520 35789TIP3 H263942 3.726 9.791 9.627 0.3065 0.3024 1.0047 35790TIP3 OH263943 10.797 11.423 9.078 0.5362 0.0677 -0.1589 35790TIP3 H163944 10.773 11.514 9.097 -1.4865 -0.1922 -1.1680 35790TIP3 H263945 10.824 11.387 9.162 -0.5898 1.0573 0.6667 35791TIP3 OH263946 10.973 9.073 8.679 -0.0476 0.5235 -0.6822 35791TIP3 H163947 10.943 9.164 8.674 -0.2778 0.5761 1.0332 35791TIP3 H263948 10.956 9.038 8.592 1.5016 2.5396 -1.8950 35792TIP3 OH263949 3.933 2.867 11.129 -0.3143 -0.1013 0.4112 35792TIP3 H163950 3.863 2.917 11.171 -1.0999 -0.8024 -0.0375 35792TIP3 H263951 3.978 2.823 11.202 -2.7855 -2.7680 0.4922 35793TIP3 OH263952 11.047 1.868 0.512 -0.6752 -0.1191 -0.7632 35793TIP3 H163953 11.097 1.809 0.569 -2.6077 -1.5522 -0.4392 35793TIP3 H263954 11.109 1.892 0.443 0.7449 -0.9851 0.1423 35794TIP3 OH263955 6.379 5.772 2.738 0.1635 -0.0934 0.4645 35794TIP3 H163956 6.413 5.861 2.742 2.0606 -0.7346 -0.0197 35794TIP3 H263957 6.289 5.782 2.708 0.9956 1.5727 -1.8345 35795TIP3 OH263958 11.660 5.463 12.281 0.2715 -0.7143 -0.1313 35795TIP3 H163959 11.624 5.455 12.369 1.7090 -0.2586 0.5341 35795TIP3 H263960 11.613 5.537 12.243 -0.4186 -0.9667 0.2149 35796TIP3 OH263961 8.040 9.350 9.824 0.2694 -0.2886 0.4190 35796TIP3 H163962 8.075 9.264 9.803 0.7182 -0.6052 2.2492 35796TIP3 H263963 8.002 9.340 9.912 1.3805 1.6265 1.2082 35797TIP3 OH263964 11.571 2.531 9.895 -0.3950 0.7968 0.1985 35797TIP3 H163965 11.532 2.618 9.903 2.0751 1.9424 0.6480 35797TIP3 H263966 11.605 2.511 9.982 1.3195 0.5571 -0.4839 35798TIP3 OH263967 3.177 0.436 1.139 -0.0973 -0.5031 -0.3854 35798TIP3 H163968 3.222 0.508 1.183 -0.7355 -0.1194 -0.3450 35798TIP3 H263969 3.163 0.467 1.050 -0.3649 -0.5750 -0.3705 35799TIP3 OH263970 2.895 11.268 10.174 0.2806 -0.3155 0.2440 35799TIP3 H163971 2.943 11.198 10.219 0.1597 -0.6759 -0.1820 35799TIP3 H263972 2.938 11.276 10.089 0.2749 0.1087 0.2815 35800TIP3 OH263973 5.111 7.743 2.960 -0.0624 0.2468 0.5015 35800TIP3 H163974 5.019 7.754 2.981 -0.4480 -0.1655 -0.8215 35800TIP3 H263975 5.120 7.649 2.942 -0.0595 0.6480 -2.0573 35801TIP3 OH263976 10.605 6.484 9.272 0.2888 0.0373 -0.3890 35801TIP3 H163977 10.560 6.567 9.284 -0.4209 0.1559 -3.2261 35801TIP3 H263978 10.670 6.482 9.343 -0.2062 2.5945 0.2481 35802TIP3 OH263979 0.230 7.148 12.604 0.3806 0.4560 -0.2481 35802TIP3 H163980 0.196 7.075 12.655 -1.3202 0.6869 -0.9816 35802TIP3 H263981 0.191 7.137 12.517 0.3678 2.0416 -0.4710 35803TIP3 OH263982 3.110 7.361 1.303 0.1712 -0.1539 0.0082 35803TIP3 H163983 3.159 7.359 1.386 -0.4324 1.9333 0.4846 35803TIP3 H263984 3.040 7.297 1.315 0.1154 0.0903 1.1163 35804TIP3 OH263985 10.407 2.621 11.843 -0.1924 0.0804 -0.1523 35804TIP3 H163986 10.398 2.702 11.793 1.6263 0.5613 0.2575 35804TIP3 H263987 10.437 2.649 11.930 1.6139 -1.0779 -0.3569 35805TIP3 OH263988 2.286 6.889 4.029 -0.3335 -0.5862 -0.1485 35805TIP3 H163989 2.203 6.926 4.058 -0.2523 -0.2780 -0.3033 35805TIP3 H263990 2.304 6.819 4.091 -1.0989 -1.1755 -0.5728 35806TIP3 OH263991 5.258 2.657 0.235 0.1319 -0.5825 0.4426 35806TIP3 H163992 5.232 2.685 0.323 0.7160 0.7528 0.2132 35806TIP3 H263993 5.333 2.712 0.214 0.7032 -1.6769 -0.4523 35807TIP3 OH263994 4.235 8.418 4.923 -0.6177 -0.2720 -0.1287 35807TIP3 H163995 4.142 8.427 4.942 -0.8203 0.1807 -1.2387 35807TIP3 H263996 4.241 8.345 4.862 -0.3197 0.0172 -0.4584 35808TIP3 OH263997 5.024 7.682 0.175 0.0655 -0.0347 -0.0046 35808TIP3 H163998 4.930 7.697 0.189 -0.2819 -1.8316 -0.1743 35808TIP3 H263999 5.032 7.587 0.167 2.0508 -0.0088 1.0410 35809TIP3 OH264000 11.067 5.043 0.255 -0.2622 -0.5078 0.0273 35809TIP3 H164001 11.029 4.956 0.271 -0.2537 -0.1519 2.3851 35809TIP3 H264002 10.992 5.099 0.237 -0.3185 -0.8786 -0.9299 35810TIP3 OH264003 2.934 11.889 2.073 0.1925 0.2335 -0.8872 35810TIP3 H164004 2.888 11.806 2.061 -0.4844 0.5403 -0.4352 35810TIP3 H264005 3.014 11.879 2.022 0.5500 -1.0464 -0.1263 35811TIP3 OH264006 11.430 8.507 12.414 -0.1931 0.0362 0.2048 35811TIP3 H164007 11.470 8.547 12.491 -0.4601 -1.7194 1.3041 35811TIP3 H264008 11.479 8.542 12.340 1.2357 0.4084 1.2913 35812TIP3 OH264009 6.964 6.372 3.988 -0.1791 -0.1730 0.2479 35812TIP3 H164010 6.964 6.333 3.900 -1.9725 -0.3791 0.3032 35812TIP3 H264011 6.950 6.466 3.972 1.8544 0.1677 0.2314 35813TIP3 OH264012 3.285 9.268 8.693 -0.1524 -0.1962 -0.0885 35813TIP3 H164013 3.205 9.320 8.694 0.4212 0.6903 0.2595 35813TIP3 H264014 3.355 9.331 8.672 0.7833 -0.4715 1.9382 35814TIP3 OH264015 9.892 8.724 0.460 0.2885 0.3682 -0.0372 35814TIP3 H164016 9.971 8.726 0.405 1.9649 2.6331 2.2210 35814TIP3 H264017 9.910 8.658 0.526 -1.0818 -1.2547 -1.1942 35815TIP3 OH264018 10.985 0.916 2.985 0.0387 0.8365 0.2300 35815TIP3 H164019 10.902 0.931 2.940 0.2562 2.1015 0.2129 35815TIP3 H264020 10.965 0.849 3.050 -0.9187 0.8889 0.0031 35816TIP3 OH264021 3.463 8.969 2.954 0.0003 -0.1825 -0.2470 35816TIP3 H164022 3.410 9.049 2.954 -0.7522 -0.6766 -0.7385 35816TIP3 H264023 3.412 8.906 2.903 1.2011 -0.5810 -0.9841 35817TIP3 OH264024 0.858 5.249 12.143 0.5825 0.0733 0.0865 35817TIP3 H164025 0.781 5.297 12.171 0.7922 -0.0482 0.8901 35817TIP3 H264026 0.885 5.199 12.220 1.6648 0.3848 -0.0688 35818TIP3 OH264027 0.337 8.365 11.561 0.3194 0.2655 -0.0791 35818TIP3 H164028 0.292 8.418 11.627 -1.1171 -0.3257 -0.5433 35818TIP3 H264029 0.267 8.322 11.513 1.3528 0.3355 -1.7188 35819TIP3 OH264030 0.479 7.640 12.358 0.6907 0.4596 0.2091 35819TIP3 H164031 0.505 7.563 12.408 1.3715 0.5182 -0.0527 35819TIP3 H264032 0.529 7.712 12.396 -0.3798 0.8987 0.8496 35820TIP3 OH264033 0.754 2.387 11.299 0.5888 -0.7333 -0.1410 35820TIP3 H164034 0.830 2.359 11.248 0.8516 0.1964 -0.2783 35820TIP3 H264035 0.790 2.448 11.363 -0.1656 0.5150 -0.8688 35821TIP3 OH264036 5.363 10.453 3.287 0.1734 0.4495 -0.1044 35821TIP3 H164037 5.305 10.481 3.216 -0.7506 0.4482 0.6430 35821TIP3 H264038 5.405 10.533 3.318 -0.0466 0.5608 -0.0966 35822TIP3 OH264039 2.803 0.387 1.000 -0.4950 0.2086 0.3914 35822TIP3 H164040 2.839 0.430 1.078 -1.0303 2.4364 -0.5356 35822TIP3 H264041 2.709 0.385 1.016 -0.4472 -1.2159 0.6604 35823TIP3 OH264042 0.802 5.507 3.535 -0.7099 0.2254 -0.4822 35823TIP3 H164043 0.748 5.583 3.519 0.6582 1.6722 1.3184 35823TIP3 H264044 0.801 5.495 3.630 1.9896 0.3050 -0.3435 35824TIP3 OH264045 0.771 10.524 4.043 0.1218 0.1463 0.6166 35824TIP3 H164046 0.747 10.440 4.082 -0.5502 -0.4159 -0.9321 35824TIP3 H264047 0.819 10.569 4.112 0.5367 -1.5175 1.4686 35825TIP3 OH264048 10.036 10.175 0.345 -0.1059 -0.3776 -0.4816 35825TIP3 H164049 9.973 10.222 0.290 -0.4042 -3.1959 -2.7689 35825TIP3 H264050 10.118 10.222 0.332 -0.5034 -0.0891 -2.1943 35826TIP3 OH264051 1.073 5.427 11.764 -0.3791 -0.5446 -0.2121 35826TIP3 H164052 1.105 5.499 11.819 0.5719 -1.0242 -0.1180 35826TIP3 H264053 1.035 5.365 11.826 1.8683 -1.7041 0.0979 35827TIP3 OH264054 8.483 2.525 10.547 0.6099 0.0378 0.3946 35827TIP3 H164055 8.411 2.474 10.509 1.4328 -0.0841 -1.0724 35827TIP3 H264056 8.561 2.472 10.532 0.9898 -0.0788 2.4547 35828TIP3 OH264057 8.092 9.158 8.123 -0.0074 -0.0901 0.7643 35828TIP3 H164058 8.140 9.097 8.179 -1.3132 0.8546 3.0522 35828TIP3 H264059 8.146 9.237 8.121 0.6792 -0.5645 -0.4769 35829TIP3 OH264060 6.494 3.643 4.617 0.1580 0.3892 0.3783 35829TIP3 H164061 6.540 3.687 4.688 -0.2844 -1.1212 1.6430 35829TIP3 H264062 6.407 3.624 4.652 -0.4201 0.4946 -0.9178 35830TIP3 OH264063 2.884 2.994 11.993 0.1294 0.1402 0.6764 35830TIP3 H164064 2.835 3.022 11.916 1.1923 0.6051 0.1480 35830TIP3 H264065 2.923 2.910 11.968 -1.2825 -0.8029 1.4955 35831TIP3 OH264066 4.796 0.334 0.498 0.0974 0.2359 -0.4218 35831TIP3 H164067 4.735 0.408 0.500 -1.0226 -0.6578 -0.2478 35831TIP3 H264068 4.785 0.296 0.411 -0.6185 -0.7331 0.0671 35832TIP3 OH264069 2.874 8.656 0.865 -0.2721 -0.5785 0.3418 35832TIP3 H164070 2.861 8.676 0.958 -1.8891 -0.0792 0.0297 35832TIP3 H264071 2.857 8.562 0.858 2.0771 -1.1032 0.8976 35833TIP3 OH264072 6.828 6.621 2.891 0.4085 0.0108 0.2196 35833TIP3 H164073 6.793 6.671 2.817 -1.0982 -0.5668 0.4961 35833TIP3 H264074 6.890 6.680 2.934 -1.1555 1.5917 0.4084 35834TIP3 OH264075 1.694 10.612 9.219 -0.5604 -0.6942 0.4463 35834TIP3 H164076 1.770 10.607 9.162 -0.8823 -1.0523 0.0382 35834TIP3 H264077 1.730 10.616 9.308 -0.0378 0.4194 0.1975 35835TIP3 OH264078 8.686 5.855 11.812 -0.4813 -0.1248 0.1489 35835TIP3 H164079 8.664 5.812 11.729 0.1441 0.9797 -0.5990 35835TIP3 H264080 8.657 5.945 11.801 -1.0985 -0.1463 1.4379 35836TIP3 OH264081 7.886 8.393 0.262 0.4410 -0.5935 -0.0957 35836TIP3 H164082 7.920 8.397 0.172 2.0289 0.1966 0.5038 35836TIP3 H264083 7.958 8.427 0.316 -0.6299 -0.6985 1.4401 35837TIP3 OH264084 11.048 0.873 1.637 -0.3265 -0.1396 0.0754 35837TIP3 H164085 11.071 0.849 1.547 0.6341 0.3935 0.1654 35837TIP3 H264086 11.071 0.965 1.644 -0.2918 -0.2041 0.8990 35838TIP3 OH264087 1.938 0.154 11.316 -0.0905 0.1718 0.3660 35838TIP3 H164088 2.015 0.097 11.321 -0.0355 0.2354 0.2661 35838TIP3 H264089 1.950 0.202 11.234 0.3847 1.0727 0.9474 35839TIP3 OH264090 7.832 8.189 11.910 -0.6835 0.0464 -0.0678 35839TIP3 H164091 7.757 8.190 11.851 0.0374 -1.3349 -1.0474 35839TIP3 H264092 7.815 8.115 11.968 -1.1918 1.1537 1.2782 35840TIP3 OH264093 6.703 2.615 0.465 -0.0355 0.4206 0.3617 35840TIP3 H164094 6.724 2.708 0.478 -0.0175 0.5545 -0.5885 35840TIP3 H264095 6.612 2.607 0.496 -0.1655 0.8349 0.0892 35841TIP3 OH264096 1.657 2.172 12.181 -0.4996 -0.1618 0.2851 35841TIP3 H164097 1.671 2.250 12.127 2.5879 -1.3539 -0.8666 35841TIP3 H264098 1.716 2.183 12.255 0.9270 -1.8465 -0.5178 35842TIP3 OH264099 2.884 0.665 0.025 0.6565 -0.1181 -0.2438 35842TIP3 H164100 2.944 0.667 -0.049 1.7818 2.3897 0.6327 35842TIP3 H264101 2.924 0.723 0.090 -0.8557 -1.3185 1.8988 35843TIP3 OH264102 6.599 10.533 2.912 0.2270 0.0904 0.3866 35843TIP3 H164103 6.526 10.539 2.973 0.7078 -1.4637 1.1479 35843TIP3 H264104 6.666 10.483 2.958 1.8970 1.6767 -0.2018 35844TIP3 OH264105 10.010 4.059 0.007 -0.2613 0.5748 -0.2360 35844TIP3 H164106 9.945 4.112 0.053 -0.0404 1.7179 -1.1961 35844TIP3 H264107 10.046 4.001 0.074 -2.2297 -0.0678 0.3311 35845TIP3 OH264108 4.246 7.085 3.481 -0.7484 -0.0723 -0.0289 35845TIP3 H164109 4.269 7.176 3.500 0.6769 -0.5752 0.7102 35845TIP3 H264110 4.316 7.053 3.424 -0.3285 -1.1846 1.0564 35846TIP3 OH264111 3.218 5.029 9.105 -0.4513 0.0828 -0.0633 35846TIP3 H164112 3.139 5.064 9.146 -0.1102 1.6703 -0.6647 35846TIP3 H264113 3.226 4.941 9.139 -2.2529 0.0273 0.3385 35847TIP3 OH264114 7.529 5.898 0.879 0.6172 0.0971 -0.3281 35847TIP3 H164115 7.596 5.941 0.825 0.4893 -0.1299 -0.6779 35847TIP3 H264116 7.460 5.963 0.888 0.8911 0.3396 0.0518 35848TIP3 OH264117 5.793 11.155 9.543 0.0824 -0.3056 -0.1020 35848TIP3 H164118 5.788 11.231 9.601 0.0642 0.6878 -1.3397 35848TIP3 H264119 5.762 11.188 9.458 0.1468 -1.6865 -0.6956 35849TIP3 OH264120 4.570 7.796 10.082 0.6647 0.4225 -0.4827 35849TIP3 H164121 4.620 7.714 10.084 -0.5513 -0.3581 0.9749 35849TIP3 H264122 4.502 7.780 10.017 -1.3486 -0.9579 1.7760 35850TIP3 OH264123 0.997 9.920 0.769 0.1324 0.1494 0.3639 35850TIP3 H164124 1.063 9.852 0.756 -0.0646 -0.0426 0.3655 35850TIP3 H264125 1.048 9.999 0.785 0.5169 0.7716 -3.1057 35851TIP3 OH264126 9.972 8.661 9.947 -0.0555 0.4934 0.4914 35851TIP3 H164127 9.915 8.737 9.934 1.1329 1.3157 -0.1473 35851TIP3 H264128 9.990 8.661 10.041 -1.3943 -0.0050 0.7570 35852TIP3 OH264129 0.560 1.198 11.198 -0.2569 0.6840 -0.2773 35852TIP3 H164130 0.606 1.255 11.260 1.0247 -1.0789 0.4847 35852TIP3 H264131 0.553 1.251 11.118 0.6348 2.0001 0.4657 35853TIP3 OH264132 1.263 1.363 10.391 0.1479 0.7701 0.6343 35853TIP3 H164133 1.233 1.422 10.322 0.4334 0.6724 0.4218 35853TIP3 H264134 1.186 1.313 10.416 0.4374 -0.5804 -0.9840 35854TIP3 OH264135 6.205 11.379 0.415 0.3630 0.2909 0.4051 35854TIP3 H164136 6.261 11.427 0.354 -1.2424 -0.2048 -1.5481 35854TIP3 H264137 6.249 11.388 0.500 3.2324 0.1545 -0.9594 35855TIP3 OH264138 2.851 4.864 1.765 -0.2910 0.0136 0.2145 35855TIP3 H164139 2.783 4.826 1.709 0.2907 2.0001 -2.0362 35855TIP3 H264140 2.803 4.909 1.834 -1.1819 -0.1583 -0.2772 35856TIP3 OH264141 11.030 8.941 1.314 0.0815 -0.1469 0.1809 35856TIP3 H164142 11.084 8.883 1.367 0.9347 0.1094 -0.3852 35856TIP3 H264143 11.085 9.017 1.298 0.4046 -0.8304 -2.2695 35857TIP3 OH264144 5.711 4.954 4.796 -0.1091 -0.0527 0.6917 35857TIP3 H164145 5.656 4.883 4.763 -0.4721 0.6161 -0.1755 35857TIP3 H264146 5.790 4.951 4.742 -0.3427 0.5200 0.3102 35858TIP3 OH264147 7.666 7.268 11.406 -0.8299 -0.1691 0.4129 35858TIP3 H164148 7.585 7.219 11.389 -0.0769 -1.2224 -0.3103 35858TIP3 H264149 7.674 7.327 11.332 -1.1876 0.2938 0.7394 35859TIP3 OH264150 6.164 0.859 12.400 0.5560 -0.1012 0.0298 35859TIP3 H164151 6.257 0.876 12.385 0.2859 0.8515 -0.6342 35859TIP3 H264152 6.152 0.871 12.494 0.9343 0.6119 -0.0107 35860TIP3 OH264153 11.797 0.884 12.595 -0.3590 0.0567 0.4964 35860TIP3 H164154 11.832 0.797 12.575 0.1961 0.7884 -2.2599 35860TIP3 H264155 11.796 0.888 12.690 -0.5824 -3.0062 0.7352 35861TIP3 OH264156 8.947 7.414 2.670 -0.0365 -0.2470 -0.1942 35861TIP3 H164157 9.029 7.429 2.717 0.0170 -0.9371 -0.0542 35861TIP3 H264158 8.974 7.374 2.587 -0.2609 -1.1169 0.1376 35862TIP3 OH264159 4.522 3.007 4.303 0.1481 0.1957 -0.7681 35862TIP3 H164160 4.438 2.978 4.338 0.8137 0.9053 1.6424 35862TIP3 H264161 4.500 3.054 4.223 -1.6505 -0.4008 -0.6622 35863TIP3 OH264162 1.016 0.476 9.491 0.0203 0.3062 0.3779 35863TIP3 H164163 1.073 0.486 9.567 -1.5231 -0.6217 1.7309 35863TIP3 H264164 0.963 0.556 9.490 0.1828 0.4118 0.1489 35864TIP3 OH264165 5.317 11.861 1.849 -0.3764 -0.1906 0.7448 35864TIP3 H164166 5.391 11.916 1.823 -0.3134 -0.8923 -0.6663 35864TIP3 H264167 5.248 11.882 1.786 -0.8193 -0.7138 1.0477 35865TIP3 OH264168 2.187 3.633 8.040 0.1479 -0.2131 0.1616 35865TIP3 H164169 2.240 3.636 7.960 -0.0259 -1.0533 0.0056 35865TIP3 H264170 2.250 3.642 8.111 0.2923 0.6690 -0.0602 35866TIP3 OH264171 2.571 6.107 3.486 -0.0052 -0.7670 0.1231 35866TIP3 H164172 2.647 6.141 3.534 0.6947 -1.0680 -0.7389 35866TIP3 H264173 2.606 6.083 3.400 -0.6625 -2.6667 0.3343 35867TIP3 OH264174 5.403 4.868 12.924 -0.0343 -0.4954 0.9376 35867TIP3 H164175 5.357 4.798 12.970 -0.8680 -0.8520 -0.4003 35867TIP3 H264176 5.475 4.824 12.880 -1.0682 -0.7136 -0.6248 35868TIP3 OH264177 10.217 7.084 3.666 -1.3444 -0.1223 0.4133 35868TIP3 H164178 10.194 7.008 3.720 -0.9917 0.0798 0.8541 35868TIP3 H264179 10.311 7.094 3.679 -1.1944 -0.2833 -0.5175 35869TIP3 OH264180 1.754 9.987 9.625 0.1720 -0.1949 0.3120 35869TIP3 H164181 1.837 10.033 9.634 0.5536 -1.0089 1.1826 35869TIP3 H264182 1.747 9.967 9.532 0.5946 0.5263 0.1237 35870TIP3 OH264183 3.361 0.181 10.103 0.2516 0.3475 -0.2425 35870TIP3 H164184 3.421 0.225 10.043 -0.2878 0.9030 -0.3867 35870TIP3 H264185 3.417 0.141 10.169 0.7491 1.2852 -0.0844 35871TIP3 OH264186 7.787 8.044 8.169 -0.1726 -0.8739 0.0640 35871TIP3 H164187 7.696 8.019 8.155 0.3170 -2.5047 -0.4960 35871TIP3 H264188 7.833 7.961 8.181 1.0396 -0.0200 1.7163 35872TIP3 OH264189 0.547 4.861 0.410 -0.2308 -0.3396 -0.0882 35872TIP3 H164190 0.611 4.919 0.453 0.0141 -1.2624 0.8209 35872TIP3 H264191 0.585 4.845 0.323 -0.4874 1.1436 -0.5150 35873TIP3 OH264192 9.713 11.119 0.032 -0.5678 1.1444 -0.1090 35873TIP3 H164193 9.659 11.188 -0.007 -1.2578 -0.3405 -1.9158 35873TIP3 H264194 9.651 11.066 0.082 -0.0815 1.6571 1.0668 35874TIP3 OH264195 5.340 7.755 12.149 0.0819 0.6924 0.1280 35874TIP3 H164196 5.367 7.696 12.219 1.8988 1.3771 0.0406 35874TIP3 H264197 5.363 7.842 12.179 -1.8904 1.3447 -0.0715 35875TIP3 OH264198 3.212 5.750 9.827 0.0686 -0.7786 -0.0315 35875TIP3 H164199 3.127 5.746 9.871 -0.2658 0.7980 -0.4684 35875TIP3 H264200 3.217 5.668 9.778 -1.1058 -0.9849 0.1582 35876TIP3 OH264201 8.071 1.212 1.458 0.2058 0.4320 0.6463 35876TIP3 H164202 7.994 1.192 1.406 0.8903 -0.3854 -0.0711 35876TIP3 H264203 8.048 1.186 1.547 -0.6423 1.0044 0.6069 35877TIP3 OH264204 11.460 2.478 0.351 -0.2716 0.1770 0.4150 35877TIP3 H164205 11.383 2.473 0.408 0.0545 -1.0679 0.7859 35877TIP3 H264206 11.483 2.386 0.334 1.6488 0.5034 1.0091 35878TIP3 OH264207 0.058 5.926 1.997 -0.2646 0.2131 0.1125 35878TIP3 H164208 0.112 5.891 2.068 0.2253 0.6859 -0.0249 35878TIP3 H264209 0.102 6.006 1.970 -0.3792 -0.0256 -0.8124 35879TIP3 OH264210 2.644 9.520 5.206 0.3057 0.1099 -0.2221 35879TIP3 H164211 2.719 9.460 5.196 0.6279 -0.2295 3.1615 35879TIP3 H264212 2.570 9.470 5.172 0.4791 -2.6145 2.9002 35880TIP3 OH264213 2.501 3.439 2.308 0.1903 -0.2702 0.0722 35880TIP3 H164214 2.432 3.506 2.317 0.1593 -0.2197 -0.5080 35880TIP3 H264215 2.453 3.357 2.299 0.1846 -0.1607 -0.9710 35881TIP3 OH264216 4.796 3.076 3.624 0.1052 -0.1051 -0.1851 35881TIP3 H164217 4.771 3.151 3.570 -1.3372 -0.8761 -0.6435 35881TIP3 H264218 4.865 3.110 3.681 -1.3212 1.9101 0.4699 35882TIP3 OH264219 1.529 7.988 9.976 0.1776 -0.0070 -0.2070 35882TIP3 H164220 1.462 7.935 10.020 -0.3749 -1.4300 -2.5832 35882TIP3 H264221 1.602 7.928 9.963 0.2957 0.3449 -1.2579 35883TIP3 OH264222 0.412 5.983 11.841 0.4378 -0.1271 -0.1070 35883TIP3 H164223 0.357 5.906 11.828 -0.1479 0.3542 -0.5125 35883TIP3 H264224 0.379 6.023 11.921 -1.5501 1.5858 -1.6752 35884TIP3 OH264225 5.213 3.839 3.434 -0.1211 0.2594 0.7960 35884TIP3 H164226 5.305 3.866 3.426 -0.0271 0.0308 1.0644 35884TIP3 H264227 5.217 3.756 3.481 -0.2406 -1.2739 -1.7103 35885TIP3 OH264228 11.148 5.692 1.152 0.7580 0.0696 0.4957 35885TIP3 H164229 11.108 5.611 1.119 1.3822 -0.9964 2.2360 35885TIP3 H264230 11.098 5.762 1.110 0.9772 -1.1671 -2.0055 35886TIP3 OH264231 0.132 10.181 3.021 0.3301 -0.3861 0.0673 35886TIP3 H164232 0.184 10.101 3.028 0.8386 -0.0864 -0.2363 35886TIP3 H264233 0.065 10.171 3.088 0.2618 -1.1583 -0.0964 35887TIP3 OH264234 8.452 8.090 12.627 0.0823 -0.0826 0.2803 35887TIP3 H164235 8.375 8.144 12.607 1.3090 1.7696 0.3230 35887TIP3 H264236 8.454 8.086 12.722 0.6680 0.8719 0.3208 35888TIP3 OH264237 8.702 5.063 2.482 0.5414 -0.3320 0.7153 35888TIP3 H164238 8.731 5.040 2.570 -0.0850 -1.8087 0.5495 35888TIP3 H264239 8.622 5.113 2.495 1.3844 0.9962 1.0311 35889TIP3 OH264240 5.957 10.490 9.587 0.1313 -0.1163 -0.6009 35889TIP3 H164241 6.048 10.461 9.578 1.1802 2.8039 -0.4789 35889TIP3 H264242 5.922 10.486 9.498 0.5831 -0.6416 -0.7601 35890TIP3 OH264243 8.711 1.729 2.230 -0.4320 0.1213 0.4927 35890TIP3 H164244 8.643 1.666 2.255 0.2513 -0.6828 0.3703 35890TIP3 H264245 8.669 1.814 2.239 -1.6173 -0.3797 -0.0490 35891TIP3 OH264246 11.718 2.722 9.064 -0.2666 0.0591 0.3275 35891TIP3 H164247 11.668 2.790 9.110 0.8719 1.2266 -0.1060 35891TIP3 H264248 11.658 2.692 8.996 -0.2213 1.8745 -0.5875 35892TIP3 OH264249 0.672 3.209 3.353 -0.2099 0.1215 0.0593 35892TIP3 H164250 0.739 3.179 3.292 2.0410 2.0001 1.4312 35892TIP3 H264251 0.594 3.222 3.299 1.6988 1.8621 -2.5280 35893TIP3 OH264252 1.449 7.441 9.429 0.3204 -0.1010 -0.5449 35893TIP3 H164253 1.484 7.359 9.395 -0.3185 -0.7400 0.2859 35893TIP3 H264254 1.409 7.417 9.513 -0.2563 0.9782 -0.4912 35894TIP3 OH264255 0.445 5.358 2.993 -0.1827 -0.1501 0.5119 35894TIP3 H164256 0.349 5.360 2.988 -0.1728 -0.0740 0.3077 35894TIP3 H264257 0.472 5.329 2.906 -0.0744 -2.1365 1.1609 35895TIP3 OH264258 7.412 10.451 3.969 0.0904 0.0981 0.1785 35895TIP3 H164259 7.423 10.385 4.038 -1.0345 -0.9636 -0.6083 35895TIP3 H264260 7.324 10.435 3.935 0.1830 1.3698 -0.7216 35896TIP3 OH264261 5.631 4.479 8.917 0.3788 0.0137 -0.2635 35896TIP3 H164262 5.588 4.462 8.834 1.9433 -1.6760 -0.7952 35896TIP3 H264263 5.578 4.433 8.982 0.5154 -0.7554 -0.6886 35897TIP3 OH264264 8.267 0.551 3.278 -0.0256 -0.1774 0.6661 35897TIP3 H164265 8.296 0.635 3.243 0.0488 0.5023 2.2740 35897TIP3 H264266 8.201 0.521 3.215 -0.4075 1.3083 0.3063 35898TIP3 OH264267 4.478 3.854 11.573 -0.2383 -0.3606 -0.2815 35898TIP3 H164268 4.490 3.768 11.532 -2.5003 -0.8381 -0.0838 35898TIP3 H264269 4.385 3.855 11.599 -0.5111 2.4823 -1.0540 35899TIP3 OH264270 7.024 4.094 12.517 -0.6335 -0.1579 0.6290 35899TIP3 H164271 6.990 4.073 12.430 -0.8401 1.8712 0.1703 35899TIP3 H264272 6.970 4.042 12.577 0.3434 -2.5740 -0.4681 35900TIP3 OH264273 1.705 1.798 2.640 0.8643 -0.4085 0.5301 35900TIP3 H164274 1.625 1.749 2.657 0.3054 0.3797 0.2639 35900TIP3 H264275 1.746 1.808 2.725 -0.8811 1.7775 1.2156 35901TIP3 OH264276 6.453 8.707 2.259 0.4230 0.6484 -0.0845 35901TIP3 H164277 6.364 8.692 2.290 0.8083 0.4177 0.9965 35901TIP3 H264278 6.447 8.783 2.202 -0.1896 1.8099 1.4448 35902TIP3 OH264279 4.047 9.171 11.614 -0.0610 -0.0227 -0.0377 35902TIP3 H164280 4.035 9.227 11.691 2.2758 -0.0355 0.4106 35902TIP3 H264281 4.016 9.085 11.643 1.4819 -0.2054 1.1959 35903TIP3 OH264282 6.422 2.658 9.376 -0.3174 -0.5211 0.0947 35903TIP3 H164283 6.409 2.673 9.470 1.8128 2.3768 0.0497 35903TIP3 H264284 6.516 2.642 9.367 -0.2891 0.3609 -1.6297 35904TIP3 OH264285 8.354 0.456 12.629 -0.0511 -0.0554 0.2630 35904TIP3 H164286 8.291 0.384 12.629 -1.8424 1.3840 2.3767 35904TIP3 H264287 8.340 0.500 12.713 -0.3545 3.8733 -1.6437 35905TIP3 OH264288 3.676 8.982 3.126 -0.3186 0.3291 0.0143 35905TIP3 H164289 3.679 8.888 3.145 0.8893 0.3584 0.0692 35905TIP3 H264290 3.602 8.992 3.067 0.3255 -0.8811 -1.0536 35906TIP3 OH264291 0.745 11.672 0.887 -0.3527 -0.1613 -0.5653 35906TIP3 H164292 0.671 11.723 0.854 0.5287 0.0099 -2.4205 35906TIP3 H264293 0.783 11.631 0.809 2.7710 1.4688 -0.0731 35907TIP3 OH264294 11.473 6.965 10.870 -0.1173 0.4983 -0.7133 35907TIP3 H164295 11.413 6.910 10.819 -0.8509 -0.5096 1.1114 35907TIP3 H264296 11.415 7.021 10.922 0.6058 1.7111 -1.1858 35908TIP3 OH264297 9.353 1.930 3.039 1.2783 -0.1406 0.3008 35908TIP3 H164298 9.443 1.904 3.018 0.4833 -1.3029 -2.0433 35908TIP3 H264299 9.332 1.997 2.974 -0.3543 -1.7712 -0.9603 35909TIP3 OH264300 0.531 6.363 1.301 0.4239 -0.2035 -0.2669 35909TIP3 H164301 0.437 6.375 1.285 0.4713 1.1003 0.3421 35909TIP3 H264302 0.543 6.388 1.393 1.6093 1.1199 -0.7547 35910TIP3 OH264303 10.588 8.481 4.567 -0.3320 0.3906 -0.1286 35910TIP3 H164304 10.593 8.423 4.491 -1.8036 -2.9636 2.1352 35910TIP3 H264305 10.506 8.530 4.554 -1.5339 -1.4743 0.0528 35911TIP3 OH264306 10.973 3.783 0.481 -0.6192 0.0021 -0.2366 35911TIP3 H164307 11.030 3.855 0.509 -0.0245 -0.1732 -0.9539 35911TIP3 H264308 10.886 3.822 0.475 -0.6822 0.1663 1.3244 35912TIP3 OH264309 6.411 5.036 0.015 -0.6515 -0.3529 0.2863 35912TIP3 H164310 6.506 5.034 0.014 -0.6096 -1.3082 2.3612 35912TIP3 H264311 6.386 4.992 0.096 -2.8269 1.4717 0.7004 35913TIP3 OH264312 0.763 10.450 3.779 -0.2844 -0.0703 0.2212 35913TIP3 H164313 0.802 10.362 3.776 1.7790 0.8044 -1.1604 35913TIP3 H264314 0.752 10.468 3.872 3.1999 -0.2655 0.8183 35914TIP3 OH264315 0.965 5.735 9.254 -0.2444 -0.2838 -0.0198 35914TIP3 H164316 1.013 5.696 9.326 0.3233 2.5928 1.2792 35914TIP3 H264317 1.031 5.750 9.186 0.2451 1.3847 0.7893 35915TIP3 OH264318 0.854 11.106 12.574 -0.4211 0.4952 0.4860 35915TIP3 H164319 0.931 11.159 12.553 -0.3916 -0.0178 -0.7585 35915TIP3 H264320 0.884 11.049 12.646 0.9070 -0.8276 -1.0303 35916TIP3 OH264321 8.522 9.123 2.031 0.3522 0.5515 0.2125 35916TIP3 H164322 8.509 9.096 2.122 -1.5063 0.5114 -0.0397 35916TIP3 H264323 8.443 9.171 2.008 0.4746 -0.0350 -1.6005 35917TIP3 OH264324 6.216 11.800 1.065 0.3785 -0.0887 0.4852 35917TIP3 H164325 6.285 11.866 1.066 -0.5198 0.9647 3.6029 35917TIP3 H264326 6.220 11.759 1.151 -1.8161 -1.1483 0.1696 35918TIP3 OH264327 11.134 9.489 12.157 -0.2274 0.2246 -0.1449 35918TIP3 H164328 11.041 9.505 12.140 -0.7552 -2.2035 0.0441 35918TIP3 H264329 11.137 9.463 12.249 1.0369 2.6347 0.5560 35919TIP3 OH264330 6.696 5.511 4.757 -0.1890 0.8974 0.0262 35919TIP3 H164331 6.722 5.589 4.709 -0.9647 0.9597 -0.3096 35919TIP3 H264332 6.680 5.445 4.688 -0.5379 0.7525 0.2427 35920TIP3 OH264333 2.542 0.413 1.382 -0.5565 0.3735 0.1221 35920TIP3 H164334 2.514 0.481 1.321 0.0960 1.3485 0.8808 35920TIP3 H264335 2.478 0.416 1.453 0.3226 1.2727 0.9062 35921TIP3 OH264336 9.481 11.656 10.099 0.0242 -0.9137 0.1890 35921TIP3 H164337 9.478 11.561 10.100 0.2003 -1.0395 -2.7817 35921TIP3 H264338 9.568 11.678 10.064 -0.7430 0.2514 -1.0889 35922TIP3 OH264339 11.620 7.693 9.792 0.4409 -0.1832 0.3384 35922TIP3 H164340 11.527 7.709 9.804 0.3725 -0.3303 -0.0016 35922TIP3 H264341 11.654 7.775 9.756 0.3043 -0.3777 -0.2535 35923TIP3 OH264342 9.085 9.756 11.213 0.1115 -0.2198 -0.2501 35923TIP3 H164343 9.139 9.810 11.272 2.3149 -2.1439 -0.3402 35923TIP3 H264344 9.142 9.740 11.138 -1.7994 0.2150 -1.8828 35924TIP3 OH264345 10.183 3.547 2.971 -0.0262 -0.2217 0.0029 35924TIP3 H164346 10.148 3.458 2.968 -0.4509 -0.0834 0.5731 35924TIP3 H264347 10.206 3.561 3.063 -0.3480 0.4000 -0.0043 35925TIP3 OH264348 7.920 8.965 3.931 0.5988 0.4009 -0.1382 35925TIP3 H164349 7.929 9.049 3.977 0.1152 -0.2362 1.1502 35925TIP3 H264350 7.907 8.901 4.000 -2.4741 -0.3065 -1.2315 35926TIP3 OH264351 2.555 9.123 1.400 0.1115 -0.2977 0.3368 35926TIP3 H164352 2.519 9.207 1.374 -2.8892 -1.5613 0.0637 35926TIP3 H264353 2.541 9.119 1.495 -0.8730 -0.9464 0.1765 35927TIP3 OH264354 1.207 11.230 3.177 0.6786 -0.2251 0.0934 35927TIP3 H164355 1.286 11.209 3.128 -0.0458 0.8789 -1.6384 35927TIP3 H264356 1.221 11.319 3.208 0.3697 -0.2524 0.3142 35928TIP3 OH264357 2.341 7.605 10.863 -0.6724 -0.1896 -0.3604 35928TIP3 H164358 2.270 7.543 10.878 0.1356 -1.3979 -1.2637 35928TIP3 H264359 2.320 7.646 10.779 -1.1143 0.6295 0.1495 35929TIP3 OH264360 10.437 11.818 9.039 -0.5270 0.3433 0.2229 35929TIP3 H164361 10.481 11.797 9.121 0.6629 -2.5337 -1.0194 35929TIP3 H264362 10.491 11.777 8.972 -1.3879 2.6845 -2.0617 35930TIP3 OH264363 7.467 10.888 11.934 0.3229 -0.1724 0.0832 35930TIP3 H164364 7.540 10.949 11.946 -1.8675 2.4589 1.2040 35930TIP3 H264365 7.402 10.915 12.000 -0.7218 -4.0142 0.9009 35931TIP3 OH264366 3.365 8.593 12.133 0.1987 0.0219 0.3262 35931TIP3 H164367 3.422 8.568 12.061 0.1574 0.8465 -0.0038 35931TIP3 H264368 3.276 8.584 12.098 0.1054 -1.3795 0.8779 35932TIP3 OH264369 0.083 7.886 2.984 0.2491 0.3519 0.2550 35932TIP3 H164370 0.129 7.937 2.918 1.6574 1.1654 1.7669 35932TIP3 H264371 0.046 7.952 3.043 0.2996 -0.3334 1.0785 35933TIP3 OH264372 11.288 5.682 9.576 0.3554 -0.1622 -0.3110 35933TIP3 H164373 11.321 5.735 9.504 0.5468 -0.5560 -0.5198 35933TIP3 H264374 11.345 5.703 9.649 -1.0543 1.7481 0.3249 35934TIP3 OH264375 4.571 5.802 11.806 -0.3772 0.0516 0.0801 35934TIP3 H164376 4.599 5.749 11.732 2.0697 0.6730 0.4827 35934TIP3 H264377 4.569 5.742 11.880 0.2478 0.0635 0.1094 35935TIP3 OH264378 1.403 10.673 10.110 -0.3149 -0.0250 -0.4032 35935TIP3 H164379 1.348 10.712 10.178 -0.9260 0.7235 -1.2901 35935TIP3 H264380 1.354 10.687 10.029 0.9452 0.1987 -1.1610 35936TIP3 OH264381 7.949 5.892 1.984 0.0275 0.6710 0.6857 35936TIP3 H164382 8.017 5.833 1.952 -0.4687 0.3977 0.1069 35936TIP3 H264383 7.994 5.974 2.000 0.3029 0.8341 -0.7804 35937TIP3 OH264384 5.996 6.047 8.553 0.2714 -0.0914 0.8447 35937TIP3 H164385 5.927 5.981 8.559 0.7368 -0.6362 0.3638 35937TIP3 H264386 5.983 6.102 8.630 -1.2513 0.3820 0.2893 35938TIP3 OH264387 8.251 9.274 10.711 -0.3167 0.2985 0.4240 35938TIP3 H164388 8.321 9.335 10.734 -0.8842 0.9823 0.3772 35938TIP3 H264389 8.296 9.199 10.672 0.4088 0.5706 0.7209 35939TIP3 OH264390 11.034 7.770 1.762 -0.6399 -0.0389 0.0564 35939TIP3 H164391 11.122 7.804 1.783 -0.6581 0.7351 -1.0282 35939TIP3 H264392 11.047 7.677 1.747 -0.1373 -0.0755 0.6738 35940TIP3 OH264393 1.473 9.583 2.980 0.0215 0.5043 0.6969 35940TIP3 H164394 1.476 9.671 3.018 1.9775 1.4359 -1.4299 35940TIP3 H264395 1.519 9.528 3.044 1.8870 1.7281 0.4817 35941TIP3 OH264396 9.664 4.057 0.881 -0.4167 0.6333 0.5665 35941TIP3 H164397 9.658 3.987 0.945 -0.9672 0.9897 0.9129 35941TIP3 H264398 9.659 4.138 0.933 1.5995 0.9697 0.3311 35942TIP3 OH264399 0.065 0.545 0.980 -0.5670 -0.2888 -0.1982 35942TIP3 H164400 0.051 0.601 1.056 -0.4388 2.3860 -1.9977 35942TIP3 H264401 0.144 0.581 0.939 -0.2865 -2.0400 -1.2707 35943TIP3 OH264402 6.226 4.086 12.803 -0.4009 -0.1717 -0.1612 35943TIP3 H164403 6.195 4.113 12.717 1.6459 2.0828 -0.2828 35943TIP3 H264404 6.322 4.083 12.794 -0.0896 0.8229 2.1933 35944TIP3 OH264405 0.879 7.368 8.675 0.4948 -0.4818 -0.1979 35944TIP3 H164406 0.887 7.273 8.669 -1.0780 -0.8572 2.2089 35944TIP3 H264407 0.784 7.384 8.670 0.7628 1.0169 -1.0553 35945TIP3 OH264408 10.941 3.022 0.436 -0.1235 -0.2344 0.1313 35945TIP3 H164409 10.862 2.974 0.413 -0.7653 0.8838 -0.0519 35945TIP3 H264410 10.999 3.011 0.361 -1.2830 1.4221 -1.0626 35946TIP3 OH264411 10.473 5.663 4.498 -0.4228 -0.3226 -0.0823 35946TIP3 H164412 10.530 5.589 4.475 -0.9570 -0.4811 -0.9765 35946TIP3 H264413 10.525 5.716 4.558 -1.0475 -2.8882 2.9701 35947TIP3 OH264414 6.659 1.704 0.421 0.5974 0.1072 -0.4223 35947TIP3 H164415 6.735 1.647 0.413 0.2800 -0.2114 -1.3329 35947TIP3 H264416 6.615 1.698 0.336 -0.4491 0.2828 0.0817 35948TIP3 OH264417 11.584 1.495 11.599 0.3874 0.0215 0.1436 35948TIP3 H164418 11.626 1.441 11.666 1.0186 0.6201 0.2438 35948TIP3 H264419 11.493 1.466 11.599 0.8439 -1.5333 -0.3003 35949TIP3 OH264420 8.636 11.337 11.905 0.2681 -0.1657 0.4343 35949TIP3 H164421 8.671 11.279 11.837 -0.7886 0.0308 -0.2959 35949TIP3 H264422 8.648 11.288 11.986 0.1565 -1.0622 -0.0739 35950TIP3 OH264423 0.164 2.995 11.029 0.0222 0.9827 -0.0632 35950TIP3 H164424 0.215 2.914 11.035 0.0186 1.0601 2.7931 35950TIP3 H264425 0.074 2.968 11.049 -0.0091 1.6066 0.7255 35951TIP3 OH264426 10.159 11.135 8.178 -0.5317 -0.3438 0.2436 35951TIP3 H164427 10.247 11.107 8.153 -0.0649 -0.0789 1.5252 35951TIP3 H264428 10.104 11.058 8.160 -0.0287 -0.5654 -0.4172 35952TIP3 OH264429 5.412 1.128 8.819 0.3248 -0.1492 0.0300 35952TIP3 H164430 5.471 1.160 8.750 -0.7054 -0.1028 -0.8497 35952TIP3 H264431 5.416 1.195 8.886 1.3566 -0.1987 0.0390 35953TIP3 OH264432 7.932 9.198 0.341 0.2628 0.0857 -0.2675 35953TIP3 H164433 7.864 9.157 0.395 -0.8235 -0.6411 -2.1236 35953TIP3 H264434 7.932 9.290 0.369 -0.6919 -0.1444 0.5503 35954TIP3 OH264435 3.535 4.323 8.964 0.4675 0.7229 0.0274 35954TIP3 H164436 3.606 4.329 8.899 0.7597 1.1568 0.3778 35954TIP3 H264437 3.473 4.390 8.938 0.7404 1.1160 0.3758 35955TIP3 OH264438 1.476 1.427 3.218 -0.3528 0.3813 0.1985 35955TIP3 H164439 1.437 1.510 3.192 -0.9834 0.2179 0.6210 35955TIP3 H264440 1.448 1.413 3.308 0.6508 0.2462 0.5121 35956TIP3 OH264441 5.721 8.268 9.554 -0.1325 0.2784 0.3454 35956TIP3 H164442 5.712 8.235 9.465 0.6133 2.7613 -0.7233 35956TIP3 H264443 5.810 8.245 9.580 -0.6524 -1.2784 0.8690 35957TIP3 OH264444 7.714 0.356 3.273 0.3486 -0.2614 -0.0863 35957TIP3 H164445 7.652 0.339 3.203 1.9885 -0.2320 -1.6204 35957TIP3 H264446 7.711 0.451 3.286 0.0873 -0.2599 -0.1680 35958TIP3 OH264447 5.795 5.942 8.953 0.2370 -0.1927 0.4819 35958TIP3 H164448 5.756 6.017 8.997 -0.4646 -1.0338 1.3530 35958TIP3 H264449 5.876 5.924 9.001 -1.5457 -2.4063 2.9448 35959TIP3 OH264450 0.696 8.334 3.624 0.0396 -0.7957 -0.2194 35959TIP3 H164451 0.625 8.304 3.568 0.2119 -0.5771 -0.5561 35959TIP3 H264452 0.661 8.414 3.665 0.1732 -0.5618 -0.5591 35960TIP3 OH264453 2.183 3.802 9.297 0.1117 -0.4090 -0.0572 35960TIP3 H164454 2.172 3.873 9.360 -0.1917 -0.0664 -0.4856 35960TIP3 H264455 2.250 3.834 9.236 0.4484 -0.7629 0.1297 35961TIP3 OH264456 9.862 7.284 1.328 1.1655 -0.1605 -0.1756 35961TIP3 H164457 9.772 7.253 1.341 1.3563 -0.9570 -0.7088 35961TIP3 H264458 9.894 7.300 1.417 -0.2136 2.2646 -0.0347 35962TIP3 OH264459 3.654 8.823 3.783 -0.0837 -0.2498 -0.6330 35962TIP3 H164460 3.727 8.873 3.747 1.9935 -2.3587 0.3611 35962TIP3 H264461 3.576 8.862 3.743 1.3690 3.2236 -0.4776 35963TIP3 OH264462 5.324 4.985 0.973 -0.5662 -0.2004 0.9954 35963TIP3 H164463 5.360 5.035 1.047 -1.2879 0.9057 0.6383 35963TIP3 H264464 5.281 5.052 0.919 -0.0832 -0.9939 -0.4064 35964TIP3 OH264465 3.258 2.895 4.430 0.4117 -0.1404 -0.2720 35964TIP3 H164466 3.269 2.814 4.480 -0.0942 1.1755 2.1617 35964TIP3 H264467 3.244 2.962 4.497 -0.3973 1.7728 -2.2453 35965TIP3 OH264468 0.830 7.751 12.392 0.1790 0.7297 0.1314 35965TIP3 H164469 0.830 7.814 12.464 -1.4163 -0.1106 0.9011 35965TIP3 H264470 0.872 7.673 12.428 0.1342 0.5871 -0.1208 35966TIP3 OH264471 0.805 2.562 12.369 -0.1592 -0.2769 0.2744 35966TIP3 H164472 0.732 2.611 12.406 -1.2733 0.5960 -2.7340 35966TIP3 H264473 0.862 2.630 12.332 0.0247 -1.0952 -0.9958 35967TIP3 OH264474 1.004 5.865 2.233 -0.4932 -0.2556 -0.3120 35967TIP3 H164475 0.994 5.805 2.159 0.2087 -0.9406 0.1373 35967TIP3 H264476 1.023 5.808 2.308 2.9494 0.5946 -0.3653 35968TIP3 OH264477 1.135 11.487 1.910 0.2713 -0.0853 0.0687 35968TIP3 H164478 1.109 11.544 1.837 2.1928 2.0583 0.9400 35968TIP3 H264479 1.065 11.422 1.915 -2.3742 2.4742 -0.6778 35969TIP3 OH264480 2.877 2.667 0.596 0.4354 0.3299 0.1827 35969TIP3 H164481 2.890 2.712 0.512 -0.6524 1.9706 0.8435 35969TIP3 H264482 2.800 2.709 0.634 1.0758 -0.1613 2.1471 35970TIP3 OH264483 10.147 7.418 9.210 -0.1012 -0.1022 -0.1072 35970TIP3 H164484 10.227 7.394 9.164 1.5110 0.5748 2.1936 35970TIP3 H264485 10.147 7.513 9.212 -0.4595 -0.1085 0.7346 35971TIP3 OH264486 4.435 4.856 11.087 -0.4982 0.1810 0.7842 35971TIP3 H164487 4.375 4.790 11.122 -0.4048 0.0170 0.6365 35971TIP3 H264488 4.378 4.924 11.051 -0.5995 -0.3898 -0.1464 35972TIP3 OH264489 8.081 9.629 3.251 0.5857 -0.2929 0.0899 35972TIP3 H164490 8.145 9.590 3.190 0.6678 -0.8749 0.5293 35972TIP3 H264491 7.996 9.598 3.219 0.3824 1.4077 -1.1773 35973TIP3 OH264492 9.212 3.018 2.718 -0.2017 0.6098 0.3440 35973TIP3 H164493 9.241 2.984 2.803 2.1312 2.2925 0.3196 35973TIP3 H264494 9.209 3.113 2.730 1.1234 0.9711 -1.6593 35974TIP3 OH264495 9.183 2.301 11.185 -0.5522 0.4494 -0.3336 35974TIP3 H164496 9.110 2.284 11.125 0.5451 0.0627 -1.5980 35974TIP3 H264497 9.235 2.220 11.184 0.4314 1.0645 -0.2304 35975TIP3 OH264498 5.396 2.557 3.370 0.2286 -0.4502 -0.0585 35975TIP3 H164499 5.323 2.573 3.430 -0.5890 0.0622 -1.1583 35975TIP3 H264500 5.398 2.635 3.314 0.2605 -1.4048 -1.4198 35976TIP3 OH264501 10.334 11.284 1.207 -0.0783 -0.5409 -0.0490 35976TIP3 H164502 10.396 11.230 1.257 2.7324 1.0826 -1.4976 35976TIP3 H264503 10.344 11.252 1.117 -0.8956 0.1902 -0.4050 35977TIP3 OH264504 8.938 11.092 9.564 0.2151 0.2516 -0.1535 35977TIP3 H164505 8.845 11.075 9.581 0.3298 -1.0189 -0.6586 35977TIP3 H264506 8.940 11.121 9.473 0.2060 1.3805 0.1963 35978TIP3 OH264507 10.944 1.281 11.343 0.8257 1.1045 -0.3401 35978TIP3 H164508 10.995 1.296 11.262 0.4791 1.2382 -0.5364 35978TIP3 H264509 10.965 1.357 11.398 1.9219 0.4716 0.1514 35979TIP3 OH264510 11.345 5.042 11.335 -0.0755 -0.3868 -0.8344 35979TIP3 H164511 11.387 5.061 11.251 -0.1800 -0.7961 -0.9774 35979TIP3 H264512 11.345 5.126 11.381 0.2061 -0.2175 -1.1438 35980TIP3 OH264513 7.958 1.256 2.370 0.3578 0.0826 0.1867 35980TIP3 H164514 7.954 1.303 2.287 -0.4937 1.2973 0.8745 35980TIP3 H264515 7.885 1.194 2.366 -0.5775 1.1210 0.5605 35981TIP3 OH264516 2.616 1.144 2.222 0.4361 -0.8346 0.0471 35981TIP3 H164517 2.590 1.209 2.288 0.0567 -1.3810 0.4419 35981TIP3 H264518 2.711 1.157 2.212 0.3842 -0.2942 0.1949 35982TIP3 OH264519 10.089 7.323 0.257 -0.1707 0.6734 0.4593 35982TIP3 H164520 10.160 7.383 0.236 -0.7738 0.4825 -2.4722 35982TIP3 H264521 10.128 7.262 0.320 1.8010 1.4332 0.0526 35983TIP3 OH264522 3.803 5.707 0.418 -0.3718 0.4775 -0.4241 35983TIP3 H164523 3.841 5.731 0.333 -1.0837 0.7102 -0.6895 35983TIP3 H264524 3.714 5.742 0.415 -0.3395 0.6714 0.5098 35984TIP3 OH264525 10.789 3.094 10.344 -0.1785 0.8088 -0.2440 35984TIP3 H164526 10.709 3.137 10.375 -0.5202 -0.7283 1.1463 35984TIP3 H264527 10.860 3.152 10.374 -0.7345 2.5045 -2.0265 35985TIP3 OH264528 3.733 7.092 2.887 -0.1904 0.0873 0.2033 35985TIP3 H164529 3.784 7.172 2.902 -0.8778 0.2556 1.8661 35985TIP3 H264530 3.799 7.025 2.870 0.6919 0.2040 2.7420 35986TIP3 OH264531 8.227 7.103 11.823 -0.2658 -0.2119 0.0605 35986TIP3 H164532 8.166 7.136 11.758 0.6843 -0.4177 -0.9564 35986TIP3 H264533 8.174 7.044 11.878 -0.8552 -0.8575 -1.1634 35987TIP3 OH264534 11.039 0.322 3.020 -0.4339 0.4250 0.7051 35987TIP3 H164535 11.049 0.227 3.021 -1.1847 0.3193 2.3669 35987TIP3 H264536 11.010 0.343 2.931 -0.3997 -0.9125 0.3588 35988TIP3 OH264537 2.505 5.009 0.204 -0.7679 0.0800 0.0122 35988TIP3 H164538 2.570 4.945 0.178 0.1275 1.1707 -0.5054 35988TIP3 H264539 2.513 5.015 0.299 -1.9713 -1.7073 0.2794 35989TIP3 OH264540 2.028 3.903 8.844 -0.5595 -0.1895 0.9470 35989TIP3 H164541 1.944 3.885 8.802 0.0084 -0.3218 -0.1845 35989TIP3 H264542 2.072 3.818 8.845 -1.1109 -0.5156 3.1785 35990TIP3 OH264543 7.920 9.020 11.753 -0.7631 0.4354 -0.8577 35990TIP3 H164544 7.975 9.073 11.696 -0.1570 0.5161 -0.2195 35990TIP3 H264545 7.975 8.945 11.776 -0.4831 1.0616 0.6700 35991TIP3 OH264546 9.540 4.721 2.138 0.4349 -0.1865 0.8879 35991TIP3 H164547 9.610 4.708 2.201 0.3676 2.2374 1.5314 35991TIP3 H264548 9.478 4.779 2.181 -0.0352 0.8776 -1.0808 35992TIP3 OH264549 1.517 6.163 9.372 -0.7754 -0.1889 -0.3171 35992TIP3 H164550 1.605 6.150 9.406 -1.5105 -1.7613 1.1054 35992TIP3 H264551 1.490 6.247 9.408 -1.1313 -1.3203 2.2818 35993TIP3 OH264552 5.681 5.533 2.847 -0.5719 0.0080 0.0341 35993TIP3 H164553 5.726 5.457 2.885 -0.0056 0.8514 1.1258 35993TIP3 H264554 5.746 5.573 2.790 -0.5669 0.1763 0.1585 35994TIP3 OH264555 6.777 7.484 1.614 0.2476 -0.2456 0.3614 35994TIP3 H164556 6.844 7.462 1.549 -0.5454 1.3792 -1.0632 35994TIP3 H264557 6.766 7.578 1.607 -1.6367 -0.3687 1.1160 35995TIP3 OH264558 6.203 2.748 11.709 -0.3432 -0.1697 0.0077 35995TIP3 H164559 6.141 2.702 11.653 -1.0226 -0.1472 0.7255 35995TIP3 H264560 6.154 2.822 11.744 0.6970 1.0680 -1.0414 35996TIP3 OH264561 1.738 2.157 11.447 0.3058 0.5154 0.0505 35996TIP3 H164562 1.686 2.210 11.386 -0.3355 -1.6407 -1.3718 35996TIP3 H264563 1.704 2.180 11.534 -2.3012 -0.0269 -0.7604 35997TIP3 OH264564 3.078 5.608 12.307 0.0366 -0.3086 -0.2219 35997TIP3 H164565 3.160 5.581 12.267 1.5509 1.7667 1.2737 35997TIP3 H264566 3.047 5.682 12.255 0.8138 0.9190 0.9870 35998TIP3 OH264567 9.576 2.760 1.105 0.5454 0.0856 0.4346 35998TIP3 H164568 9.640 2.695 1.136 -0.4231 -0.8989 0.4592 35998TIP3 H264569 9.496 2.709 1.091 0.5232 0.7652 -2.3169 35999TIP3 OH264570 8.341 8.304 8.512 0.0838 -0.1263 0.1660 35999TIP3 H164571 8.276 8.354 8.463 -2.3682 -2.5331 0.7368 35999TIP3 H264572 8.404 8.275 8.446 -1.2083 -0.3869 -0.9796 36000TIP3 OH264573 5.282 10.721 0.059 -0.1780 -0.4814 0.6909 36000TIP3 H164574 5.349 10.704 0.125 0.0465 0.2317 0.6544 36000TIP3 H264575 5.276 10.817 0.054 -0.6713 -0.5304 0.1621 36001TIP3 OH264576 0.469 2.312 8.166 -0.5093 0.0266 -0.1794 36001TIP3 H164577 0.428 2.227 8.149 1.1749 -1.1080 1.0708 36001TIP3 H264578 0.549 2.311 8.115 -1.4151 1.7887 -1.7803 36002TIP3 OH264579 9.007 5.442 12.618 0.5052 0.4483 0.2047 36002TIP3 H164580 8.958 5.427 12.537 2.1205 -0.6149 -0.6204 36002TIP3 H264581 8.939 5.457 12.684 -0.8956 0.0044 -1.0758 36003TIP3 OH264582 4.026 6.967 11.120 0.0391 0.8027 0.4348 36003TIP3 H164583 4.010 6.919 11.201 -1.0750 -0.5657 -0.5521 36003TIP3 H264584 4.071 7.046 11.148 -1.5571 1.0590 2.5539 36004TIP3 OH264585 2.076 3.660 0.950 -0.1360 0.9312 0.1327 36004TIP3 H164586 2.016 3.607 1.002 -0.5504 1.2815 0.0201 36004TIP3 H264587 2.153 3.605 0.938 0.0666 0.9341 1.3154 36005TIP3 OH264588 0.512 7.360 10.930 0.2347 -0.0029 -0.0456 36005TIP3 H164589 0.564 7.416 10.873 0.1428 -0.7001 -0.8292 36005TIP3 H264590 0.530 7.271 10.900 1.7944 -0.5866 2.3096 36006TIP3 OH264591 3.000 5.104 3.173 -0.0982 0.5899 -0.1668 36006TIP3 H164592 3.052 5.183 3.164 -0.9180 1.2229 0.4551 36006TIP3 H264593 3.006 5.061 3.088 0.5316 1.2049 -0.4415 36007TIP3 OH264594 2.030 1.710 11.192 0.1414 0.4115 0.0781 36007TIP3 H164595 2.107 1.747 11.147 1.6916 -1.0053 1.4243 36007TIP3 H264596 1.981 1.787 11.221 0.6178 1.3567 -1.4800 36008TIP3 OH264597 9.446 2.009 10.226 0.2359 0.2486 -0.7336 36008TIP3 H164598 9.413 1.923 10.251 -0.6864 0.8778 0.3742 36008TIP3 H264599 9.380 2.043 10.165 0.3795 0.3370 -0.8414 36009TIP3 OH264600 2.037 3.067 11.239 -0.6783 -0.1659 0.2044 36009TIP3 H164601 2.068 3.150 11.274 -0.0414 -0.5787 0.6664 36009TIP3 H264602 1.985 3.029 11.310 -0.6056 -0.3456 0.1645 36010TIP3 OH264603 3.342 9.362 2.369 -0.0399 -0.1389 -0.4054 36010TIP3 H164604 3.253 9.383 2.343 -0.4898 0.4219 1.4089 36010TIP3 H264605 3.341 9.368 2.465 2.3283 1.4857 -0.4045 36011TIP3 OH264606 3.409 6.517 3.168 -0.3128 -0.5150 -0.2818 36011TIP3 H164607 3.438 6.436 3.124 0.7218 -0.2162 -0.1733 36011TIP3 H264608 3.325 6.537 3.127 -1.7008 -2.8533 1.2214 36012TIP3 OH264609 3.512 1.174 12.932 -0.3621 0.2557 0.4236 36012TIP3 H164610 3.577 1.174 12.861 -1.6377 -0.3993 -0.8068 36012TIP3 H264611 3.564 1.173 13.012 1.1498 -0.4924 -0.5045 36013TIP3 OH264612 4.053 10.786 11.247 0.8303 -0.4910 0.2148 36013TIP3 H164613 3.980 10.827 11.201 1.2199 0.4291 0.3765 36013TIP3 H264614 4.028 10.791 11.340 1.3240 0.3376 0.3170 36014TIP3 OH264615 4.460 11.250 9.269 -0.0827 -0.2061 0.0083 36014TIP3 H164616 4.371 11.253 9.305 -0.5538 3.2603 -1.0082 36014TIP3 H264617 4.466 11.165 9.226 -3.8014 0.2504 -1.8390 36015TIP3 OH264618 11.451 9.303 1.696 0.0166 -0.0241 -0.1801 36015TIP3 H164619 11.512 9.317 1.768 -1.1568 -1.0358 1.0602 36015TIP3 H264620 11.429 9.210 1.700 -2.8153 0.5767 0.4894 36016TIP3 OH264621 1.884 8.751 11.030 -0.5201 -0.2106 0.4616 36016TIP3 H164622 1.961 8.724 11.080 0.7530 0.2049 -1.1773 36016TIP3 H264623 1.911 8.740 10.938 -1.6637 1.9316 -0.1850 36017TIP3 OH264624 6.783 11.436 11.545 -0.2765 0.1922 -0.8069 36017TIP3 H164625 6.806 11.356 11.593 0.3812 0.0308 -1.3685 36017TIP3 H264626 6.723 11.483 11.603 0.4616 -0.0168 0.1558 36018TIP3 OH264627 5.405 2.396 12.086 -0.1145 -0.0168 -0.4070 36018TIP3 H164628 5.495 2.372 12.061 0.5112 0.7118 1.0691 36018TIP3 H264629 5.391 2.355 12.171 -1.2681 -0.2815 -0.7051 36019TIP3 OH264630 1.118 0.962 0.742 -0.6240 -0.2188 0.2373 36019TIP3 H164631 1.054 1.021 0.781 -1.9748 -1.5136 0.0865 36019TIP3 H264632 1.184 1.019 0.703 -1.2463 1.1449 1.1366 36020TIP3 OH264633 3.425 7.843 9.831 0.3410 0.2313 -0.8036 36020TIP3 H164634 3.390 7.806 9.913 -1.9764 -1.5375 -2.4608 36020TIP3 H264635 3.508 7.884 9.857 -0.3304 -0.1631 2.4251 36021TIP3 OH264636 1.790 7.586 12.171 -0.1448 0.3672 0.1643 36021TIP3 H164637 1.826 7.652 12.112 -0.6260 -0.6699 -1.3490 36021TIP3 H264638 1.858 7.519 12.175 0.4037 0.9652 1.8145 36022TIP3 OH264639 9.195 4.797 3.250 -0.2437 0.0595 0.3204 36022TIP3 H164640 9.261 4.828 3.188 0.6483 -2.5507 -0.1439 36022TIP3 H264641 9.239 4.728 3.300 -2.0738 -0.4897 1.2857 36023TIP3 OH264642 3.949 2.159 0.838 0.0327 -0.2211 -0.5991 36023TIP3 H164643 4.045 2.153 0.837 0.0911 0.6206 -1.4740 36023TIP3 H264644 3.931 2.251 0.821 -0.9333 -0.2482 0.2133 36024TIP3 OH264645 4.910 5.464 0.805 0.8114 0.4456 0.1936 36024TIP3 H164646 4.984 5.487 0.860 0.8251 -0.4820 0.5850 36024TIP3 H264647 4.922 5.371 0.786 0.0801 0.4323 -0.2524 36025TIP3 OH264648 10.210 10.213 3.596 0.2736 -0.1830 -0.4734 36025TIP3 H164649 10.253 10.256 3.670 -0.7585 -2.6571 1.7485 36025TIP3 H264650 10.281 10.189 3.537 1.5918 -1.2087 1.4419 36026TIP3 OH264651 4.821 11.307 1.274 0.4236 -0.6410 -0.4342 36026TIP3 H164652 4.825 11.378 1.337 -0.2459 -1.3251 0.3957 36026TIP3 H264653 4.843 11.348 1.190 -3.0390 1.2810 -0.5825 36027TIP3 OH264654 9.133 9.134 11.495 -0.4003 -0.2382 -0.4288 36027TIP3 H164655 9.098 9.109 11.581 -1.1013 0.8571 -0.3801 36027TIP3 H264656 9.199 9.201 11.514 2.5840 -2.9572 -0.4317 36028TIP3 OH264657 11.420 6.582 4.007 0.3787 0.3905 0.5298 36028TIP3 H164658 11.344 6.582 3.948 -1.0306 1.3096 2.2481 36028TIP3 H264659 11.432 6.490 4.030 -2.3765 0.4526 2.7519 36029TIP3 OH264660 1.640 11.539 10.043 -0.4857 -0.4530 0.8854 36029TIP3 H164661 1.706 11.543 9.975 -1.0882 -0.5300 0.2795 36029TIP3 H264662 1.600 11.627 10.044 0.3186 -0.0741 1.9740 36030TIP3 OH264663 0.210 11.563 1.054 -0.2498 0.0087 -0.0500 36030TIP3 H164664 0.124 11.592 1.083 -0.9427 -0.3671 -1.5982 36030TIP3 H264665 0.191 11.496 0.988 1.2682 -2.0273 1.4561 36031TIP3 OH264666 7.908 10.374 11.505 -0.0956 -0.0681 -0.1583 36031TIP3 H164667 7.858 10.356 11.585 1.3167 0.3845 0.8713 36031TIP3 H264668 7.857 10.439 11.458 -2.2464 -2.1875 -0.9533 36032TIP3 OH264669 8.781 1.509 12.309 -0.4017 -0.5786 0.4852 36032TIP3 H164670 8.813 1.468 12.229 -1.8878 -0.3213 -0.2939 36032TIP3 H264671 8.854 1.563 12.341 0.1560 -0.5591 -0.7891 36033TIP3 OH264672 10.696 1.752 12.350 -0.1615 0.5699 -0.2038 36033TIP3 H164673 10.712 1.816 12.281 1.4451 -0.9674 -1.3594 36033TIP3 H264674 10.703 1.667 12.306 0.6320 -0.4640 1.7878 36034TIP3 OH264675 4.498 0.368 12.457 0.0672 0.6867 0.1721 36034TIP3 H164676 4.497 0.279 12.420 -2.5746 1.0178 -0.7998 36034TIP3 H264677 4.588 0.380 12.488 0.9837 -1.6646 -1.2601 36035TIP3 OH264678 0.187 8.283 2.835 -0.1662 -0.0550 0.2008 36035TIP3 H164679 0.174 8.195 2.798 0.7329 -0.1357 0.0657 36035TIP3 H264680 0.102 8.325 2.825 -0.2824 -0.4995 -0.8402 36036TIP3 OH264681 10.794 3.443 11.345 0.0726 0.5311 -0.4954 36036TIP3 H164682 10.786 3.487 11.430 -0.0038 -0.3565 -0.0307 36036TIP3 H264683 10.778 3.512 11.281 0.0056 1.1915 0.2108 36037TIP3 OH264684 6.428 1.416 11.128 -0.0955 -0.5214 0.2447 36037TIP3 H164685 6.456 1.463 11.206 -0.3946 -1.5428 0.9781 36037TIP3 H264686 6.463 1.469 11.055 -0.0830 0.6077 1.0395 36038TIP3 OH264687 4.361 8.028 2.618 0.1173 0.1595 -0.1506 36038TIP3 H164688 4.405 8.085 2.555 1.6204 1.5271 1.9864 36038TIP3 H264689 4.429 8.006 2.682 -0.6877 -3.2531 -0.2800 36039TIP3 OH264690 3.750 4.615 9.618 0.6347 0.1967 0.0057 36039TIP3 H164691 3.769 4.606 9.524 -1.3897 1.6772 -0.6269 36039TIP3 H264692 3.659 4.587 9.627 0.1212 2.0425 1.1025 36040TIP3 OH264693 9.922 2.052 8.129 0.6159 0.0354 0.5797 36040TIP3 H164694 9.995 1.998 8.159 0.9553 -1.1995 -2.1895 36040TIP3 H264695 9.850 2.029 8.187 1.4742 -1.4445 1.1064 36041TIP3 OH264696 3.525 9.740 11.234 -0.4030 0.0856 0.0468 36041TIP3 H164697 3.519 9.700 11.321 -0.3934 -1.0491 -0.4568 36041TIP3 H264698 3.487 9.827 11.245 -0.7999 -0.2034 1.0903 36042TIP3 OH264699 4.351 10.819 8.521 -0.0407 -0.1453 -0.2888 36042TIP3 H164700 4.319 10.827 8.431 0.4206 0.9955 -0.3711 36042TIP3 H264701 4.324 10.901 8.563 -0.0103 -0.5512 0.5392 36043TIP3 OH264702 8.125 4.561 9.752 0.5180 -0.2102 -0.0964 36043TIP3 H164703 8.167 4.642 9.779 -0.1812 -0.4758 1.9043 36043TIP3 H264704 8.042 4.588 9.714 0.2999 0.0204 0.5403 36044TIP3 OH264705 0.638 2.093 1.681 -0.3024 0.3886 1.0603 36044TIP3 H164706 0.621 2.010 1.637 1.2826 0.6609 -0.1386 36044TIP3 H264707 0.686 2.145 1.617 0.7842 1.3566 2.5985 36045TIP3 OH264708 9.545 1.892 8.370 -0.5156 -1.0664 -0.3911 36045TIP3 H164709 9.481 1.936 8.313 1.6412 0.1348 -2.0296 36045TIP3 H264710 9.523 1.799 8.363 -0.3854 -0.9931 -3.2624 36046TIP3 OH264711 5.769 2.647 9.085 -0.5418 -0.1872 0.3325 36046TIP3 H164712 5.842 2.688 9.039 -2.0769 0.0886 -1.9775 36046TIP3 H264713 5.803 2.561 9.112 1.2310 0.7246 1.1361 36047TIP3 OH264714 10.527 9.972 9.720 -0.3459 -0.2421 0.5273 36047TIP3 H164715 10.539 9.964 9.815 0.4879 0.6613 0.5128 36047TIP3 H264716 10.528 10.066 9.704 -0.0081 -0.4067 -0.4420 36048TIP3 OH264717 10.979 10.038 12.065 -0.0745 -0.3747 0.3981 36048TIP3 H164718 10.920 10.067 12.135 1.8669 -1.3738 2.5804 36048TIP3 H264719 10.976 9.942 12.069 0.6338 -0.4428 -0.3785 36049TIP3 OH264720 9.227 7.748 12.508 0.2602 -0.0829 -0.4407 36049TIP3 H164721 9.206 7.729 12.416 -0.0110 -0.6106 -0.2764 36049TIP3 H264722 9.257 7.839 12.507 -0.1290 0.0508 -0.9936 36050TIP3 OH264723 2.329 11.473 3.382 0.7761 0.3242 -0.2008 36050TIP3 H164724 2.331 11.448 3.290 -0.5028 -2.4910 0.4088 36050TIP3 H264725 2.245 11.518 3.393 1.8058 2.4903 -0.7315 36051TIP3 OH264726 4.059 4.879 12.591 0.0553 -0.2098 -0.1369 36051TIP3 H164727 4.019 4.928 12.663 -0.1220 -1.6670 0.8233 36051TIP3 H264728 4.153 4.893 12.601 -0.0036 3.7836 -2.8024 36052TIP3 OH264729 6.167 8.581 10.976 0.1638 -0.4887 0.4698 36052TIP3 H164730 6.245 8.568 10.921 -0.5033 0.0086 -0.6239 36052TIP3 H264731 6.179 8.668 11.014 -0.4788 0.1878 -0.7977 36053TIP3 OH264732 5.722 1.356 0.174 0.3711 -0.7136 -0.1490 36053TIP3 H164733 5.675 1.346 0.091 -0.0938 -2.4939 0.2740 36053TIP3 H264734 5.801 1.406 0.152 -0.6578 0.4759 -1.2826 36054TIP3 OH264735 1.915 3.431 2.506 0.3416 -0.4272 -0.2782 36054TIP3 H164736 1.936 3.517 2.542 0.5963 -0.5907 -0.0363 36054TIP3 H264737 1.908 3.446 2.411 -3.6182 0.7126 0.0095 36055TIP3 OH264738 8.753 7.078 11.344 0.0849 0.1439 0.1260 36055TIP3 H164739 8.800 7.009 11.391 0.5024 0.0559 -0.4053 36055TIP3 H264740 8.702 7.123 11.411 0.3780 -0.2170 0.5960 36056TIP3 OH264741 4.333 11.752 9.684 -0.3312 0.3288 -0.2595 36056TIP3 H164742 4.252 11.766 9.634 -0.3523 2.5803 0.2988 36056TIP3 H264743 4.391 11.821 9.654 0.1020 0.9748 1.9076 36057TIP3 OH264744 7.447 7.746 12.449 0.3694 -0.2273 0.0380 36057TIP3 H164745 7.486 7.664 12.480 -1.2970 -1.4079 -0.8182 36057TIP3 H264746 7.391 7.720 12.377 -1.3671 1.4729 0.6825 36058TIP3 OH264747 9.187 9.062 8.860 0.3000 -0.1527 0.0012 36058TIP3 H164748 9.170 9.114 8.939 -1.7164 0.1648 -0.6064 36058TIP3 H264749 9.101 9.039 8.826 1.1258 -0.9675 -1.6972 36059TIP3 OH264750 2.501 1.680 0.725 0.4018 -0.4369 -0.3061 36059TIP3 H164751 2.468 1.612 0.783 0.3940 0.6118 0.9413 36059TIP3 H264752 2.596 1.666 0.722 0.3507 -0.7775 -0.4410 36060TIP3 OH264753 11.671 3.909 0.234 -0.3869 -0.7066 -0.2092 36060TIP3 H164754 11.726 3.918 0.156 -1.8038 1.4511 -1.0364 36060TIP3 H264755 11.627 3.825 0.223 0.4824 -1.0678 -1.0291 36061TIP3 OH264756 1.054 9.235 12.769 0.0572 -0.0343 -0.5731 36061TIP3 H164757 0.963 9.265 12.759 0.6037 3.1528 2.2250 36061TIP3 H264758 1.105 9.297 12.718 0.9545 2.1489 2.6287 36062TIP3 OH264759 9.621 11.821 12.839 0.7667 0.0395 -0.2859 36062TIP3 H164760 9.617 11.739 12.789 -0.2695 -0.9026 1.2279 36062TIP3 H264761 9.699 11.812 12.893 0.0527 -0.5138 0.7052 36063TIP3 OH264762 4.819 8.130 12.386 -0.4674 -0.3960 -0.4543 36063TIP3 H164763 4.749 8.196 12.393 1.2816 1.4368 0.7460 36063TIP3 H264764 4.774 8.047 12.401 -2.3257 0.7402 0.7574 36064TIP3 OH264765 3.883 8.063 11.360 -0.2096 -0.8882 -0.1414 36064TIP3 H164766 3.901 7.984 11.410 2.4576 -0.4596 -0.3045 36064TIP3 H264767 3.901 8.039 11.269 1.6917 0.1448 -0.0780 36065TIP3 OH264768 8.518 4.076 1.532 -0.1531 0.1115 -0.3446 36065TIP3 H164769 8.577 4.069 1.608 -0.2237 0.1898 -0.2815 36065TIP3 H264770 8.562 4.137 1.473 -0.3739 0.5138 -0.1028 36066TIP3 OH264771 2.224 4.261 10.950 -0.0135 0.0008 0.0617 36066TIP3 H164772 2.306 4.251 10.902 1.8314 2.1317 2.4803 36066TIP3 H264773 2.185 4.174 10.950 1.5321 -0.7894 -2.3264 36067TIP3 OH264774 6.009 2.243 1.660 -0.2985 -0.4673 0.6854 36067TIP3 H164775 6.011 2.333 1.629 -1.8854 -0.3552 0.8097 36067TIP3 H264776 6.080 2.237 1.724 -0.7977 0.9872 1.4152 36068TIP3 OH264777 1.326 9.441 0.787 -0.2447 -0.5363 -0.6066 36068TIP3 H164778 1.306 9.534 0.798 -1.9617 -0.9647 0.2966 36068TIP3 H264779 1.259 9.409 0.727 -1.0404 -1.5936 0.7692 36069TIP3 OH264780 4.796 0.932 12.700 -0.3778 0.3283 0.1396 36069TIP3 H164781 4.841 1.010 12.732 -0.0008 0.9804 -1.8071 36069TIP3 H264782 4.716 0.927 12.752 1.1596 -0.0120 2.6634 36070TIP3 OH264783 0.432 6.327 2.304 -0.3768 -0.1804 0.0347 36070TIP3 H164784 0.428 6.231 2.304 -1.0896 -0.1846 -1.9096 36070TIP3 H264785 0.454 6.350 2.214 -0.8650 1.5106 0.3188 36071TIP3 OH264786 3.353 0.883 12.438 0.2586 0.4625 -0.4100 36071TIP3 H164787 3.335 0.859 12.529 -0.3566 2.2836 -0.0023 36071TIP3 H264788 3.294 0.828 12.387 0.8400 -0.8190 0.2318 36072TIP3 OH264789 5.258 4.666 0.095 -0.2080 0.4649 0.2880 36072TIP3 H164790 5.173 4.642 0.059 0.7251 0.4508 -2.0617 36072TIP3 H264791 5.294 4.584 0.130 -0.7077 0.2714 0.3529 36073TIP3 OH264792 8.777 8.383 9.693 -0.4717 -0.0327 0.0371 36073TIP3 H164793 8.686 8.379 9.663 -2.3292 0.1513 4.7671 36073TIP3 H264794 8.799 8.293 9.716 0.1355 0.0931 -0.0286 36074TIP3 OH264795 10.774 6.961 10.698 0.1585 -0.4051 0.1867 36074TIP3 H164796 10.786 6.972 10.604 0.7789 -2.1778 0.0214 36074TIP3 H264797 10.719 7.035 10.724 0.8616 0.7247 -1.3574 36075TIP3 OH264798 10.808 3.993 12.067 0.3121 -0.4063 -0.3077 36075TIP3 H164799 10.800 3.905 12.030 1.2813 0.6789 -3.3949 36075TIP3 H264800 10.884 3.988 12.125 -0.5428 -1.9174 0.7459 36076TIP3 OH264801 1.607 4.457 11.518 -0.3604 0.5095 0.3884 36076TIP3 H164802 1.593 4.363 11.511 -0.1936 0.5188 -0.1026 36076TIP3 H264803 1.648 4.469 11.603 -2.6059 0.4050 1.5462 36077TIP3 OH264804 4.622 9.243 4.022 0.5762 -0.2474 0.4634 36077TIP3 H164805 4.567 9.285 3.957 1.1666 1.1245 0.8267 36077TIP3 H264806 4.572 9.166 4.049 -0.6187 0.3175 -0.0717 36078TIP3 OH264807 0.974 1.065 1.683 0.6752 -0.3257 -0.2790 36078TIP3 H164808 1.022 1.141 1.651 -1.8244 1.7844 0.6596 36078TIP3 H264809 0.922 1.036 1.607 0.9731 -0.5604 -0.3950 36079TIP3 OH264810 5.731 6.026 12.557 0.7259 -0.2344 0.6212 36079TIP3 H164811 5.695 6.056 12.640 0.5684 -0.6288 0.6980 36079TIP3 H264812 5.721 5.931 12.559 -2.1347 -0.0766 -1.1497 36080TIP3 OH264813 9.409 10.175 10.651 0.4031 0.0292 0.0227 36080TIP3 H164814 9.474 10.104 10.656 0.7897 0.4803 2.7877 36080TIP3 H264815 9.437 10.238 10.717 -0.8093 2.0529 -1.2995 36081TIP3 OH264816 5.373 3.991 3.928 0.1164 0.1400 -0.4022 36081TIP3 H164817 5.366 3.964 4.020 1.8642 0.2002 -0.2120 36081TIP3 H264818 5.300 4.051 3.915 -0.1099 0.1996 0.9703 36082TIP3 OH264819 2.011 8.010 10.673 -0.0827 0.4405 -0.3511 36082TIP3 H164820 1.980 8.088 10.718 -0.5827 0.9525 -1.5627 36082TIP3 H264821 2.002 7.940 10.739 -0.7843 1.1629 0.3463 36083TIP3 OH264822 1.589 5.710 10.361 -0.2403 -0.0362 0.1974 36083TIP3 H164823 1.535 5.787 10.381 -0.6582 -0.4601 0.7134 36083TIP3 H264824 1.625 5.729 10.274 -1.6016 0.0404 -0.3803 36084TIP3 OH264825 1.826 2.386 2.246 -0.2413 -0.1851 -0.1578 36084TIP3 H164826 1.770 2.396 2.168 -0.5482 -0.6501 -0.0015 36084TIP3 H264827 1.792 2.308 2.290 0.1384 -0.1104 0.2736 36085TIP3 OH264828 11.589 7.614 12.264 -0.3694 0.1086 -0.5699 36085TIP3 H164829 11.571 7.520 12.267 1.2570 -0.2283 2.5171 36085TIP3 H264830 11.551 7.648 12.345 3.9440 0.9530 1.3787 36086TIP3 OH264831 5.809 3.798 3.247 -0.3801 -0.2936 0.1606 36086TIP3 H164832 5.869 3.725 3.238 0.0289 0.2159 -1.7668 36086TIP3 H264833 5.859 3.866 3.292 -0.8756 -1.2431 2.2946 36087TIP3 OH264834 6.575 6.986 1.228 0.0818 -0.3226 -0.3279 36087TIP3 H164835 6.508 7.044 1.191 0.4087 0.5100 0.3717 36087TIP3 H264836 6.658 7.023 1.198 0.3678 0.5198 1.4065 36088TIP3 OH264837 1.693 3.737 3.811 -0.2148 0.6151 0.5806 36088TIP3 H164838 1.763 3.801 3.800 -0.7471 0.6795 -4.1708 36088TIP3 H264839 1.721 3.662 3.758 -1.4530 -1.5715 2.8058 36089TIP3 OH264840 0.517 5.136 1.824 0.2288 0.0895 0.3741 36089TIP3 H164841 0.543 5.044 1.813 0.3075 0.3248 -1.7545 36089TIP3 H264842 0.589 5.175 1.874 1.0948 -0.6035 -0.2963 36090TIP3 OH264843 8.830 7.529 8.785 0.3025 -0.1114 0.1102 36090TIP3 H164844 8.923 7.516 8.768 0.7046 -1.0297 2.5663 36090TIP3 H264845 8.794 7.441 8.792 -1.1431 0.1876 -2.2524 36091TIP3 OH264846 3.098 3.540 1.498 0.5262 -0.3919 0.9201 36091TIP3 H164847 3.089 3.593 1.418 -0.7029 -0.1513 1.1891 36091TIP3 H264848 3.186 3.502 1.493 0.1389 -1.1302 -1.0052 36092TIP3 OH264849 6.300 10.997 3.909 -0.0118 0.2344 0.6674 36092TIP3 H164850 6.231 11.022 3.971 -0.2541 -0.3072 0.6189 36092TIP3 H264851 6.281 10.906 3.887 0.0259 0.4455 -0.2739 36093TIP3 OH264852 2.698 7.965 12.161 -0.0706 0.0379 -0.3291 36093TIP3 H164853 2.663 7.924 12.081 -2.2620 -0.6034 0.8621 36093TIP3 H264854 2.732 7.892 12.212 0.6030 0.3483 -0.3287 36094TIP3 OH264855 8.497 6.054 2.252 0.3072 0.0649 0.3098 36094TIP3 H164856 8.415 6.104 2.249 0.1710 -0.2198 -1.7502 36094TIP3 H264857 8.479 5.973 2.204 1.9418 0.2566 -0.7216 36095TIP3 OH264858 10.344 3.497 2.471 -0.6366 -0.0808 0.1220 36095TIP3 H164859 10.420 3.529 2.421 -1.0368 1.8034 0.6565 36095TIP3 H264860 10.310 3.575 2.516 -1.4220 -1.3634 1.8463 36096TIP3 OH264861 11.863 9.627 8.601 -0.6389 -0.5858 0.0515 36096TIP3 H164862 11.888 9.698 8.660 -0.8278 -0.4935 0.0222 36096TIP3 H264863 11.862 9.666 8.514 1.3614 -1.1403 -0.2665 36097TIP3 OH264864 5.266 6.273 10.662 0.3084 -0.3392 0.0441 36097TIP3 H164865 5.305 6.189 10.687 3.2286 1.0120 0.3633 36097TIP3 H264866 5.172 6.256 10.662 0.4875 -2.5633 4.1794 36098TIP3 OH264867 0.788 0.882 11.925 -0.5293 -0.2347 -0.4042 36098TIP3 H164868 0.706 0.836 11.907 -0.9826 0.9067 -1.4394 36098TIP3 H264869 0.764 0.975 11.925 0.6193 0.0853 0.1060 36099TIP3 OH264870 0.905 3.656 12.909 0.1523 -0.0450 0.2295 36099TIP3 H164871 0.832 3.686 12.964 -1.5577 -0.9741 -1.3958 36099TIP3 H264872 0.881 3.566 12.886 1.2828 0.0094 -1.2751 36100TIP3 OH264873 7.608 11.174 2.183 0.0863 -0.1677 -0.4237 36100TIP3 H164874 7.618 11.079 2.183 0.7907 -0.1661 -2.5727 36100TIP3 H264875 7.577 11.194 2.095 -2.2667 1.4377 0.6842 36101TIP3 OH264876 2.520 9.251 0.385 -0.4694 0.0365 0.0599 36101TIP3 H164877 2.453 9.266 0.452 -0.4514 -0.3466 0.1661 36101TIP3 H264878 2.594 9.214 0.434 -0.2579 0.2569 -0.0900 36102TIP3 OH264879 2.949 0.235 3.967 0.5690 0.1777 0.0724 36102TIP3 H164880 2.961 0.204 3.877 0.9615 -0.0842 0.2157 36102TIP3 H264881 2.906 0.162 4.012 0.0387 0.4467 0.0064 36103TIP3 OH264882 10.082 5.995 1.508 -0.2722 -0.6161 0.4861 36103TIP3 H164883 9.994 6.024 1.532 -0.4345 -0.6407 -0.0765 36103TIP3 H264884 10.140 6.053 1.558 -0.5848 0.7308 -0.6601 36104TIP3 OH264885 6.186 8.030 11.338 -0.1996 -0.1989 -0.0629 36104TIP3 H164886 6.092 8.042 11.324 -0.0908 0.4399 -0.2749 36104TIP3 H264887 6.224 8.117 11.327 0.3067 -0.2729 1.0029 36105TIP3 OH264888 2.695 1.167 8.654 -0.0187 0.2108 -0.1771 36105TIP3 H164889 2.739 1.151 8.737 1.0602 0.7098 -0.6251 36105TIP3 H264890 2.623 1.227 8.675 -0.8447 -1.0370 0.6567 36106TIP3 OH264891 10.821 8.564 10.068 0.5635 -0.4351 -0.1447 36106TIP3 H164892 10.847 8.497 10.005 -0.4751 -0.6968 -0.3090 36106TIP3 H264893 10.903 8.605 10.095 0.9485 1.2014 -3.3002 36107TIP3 OH264894 4.481 0.050 9.585 0.6295 0.6017 -0.0448 36107TIP3 H164895 4.526 0.118 9.636 0.2492 -0.0177 1.1465 36107TIP3 H264896 4.552 -0.004 9.550 0.8835 0.8667 0.0564 36108TIP3 OH264897 7.090 7.446 3.622 0.0001 0.1195 -0.1498 36108TIP3 H164898 7.059 7.534 3.602 -1.6378 -0.1596 0.9942 36108TIP3 H264899 7.077 7.397 3.540 1.2312 0.9781 -0.8926 36109TIP3 OH264900 2.865 10.131 8.812 -0.2207 0.6125 0.6506 36109TIP3 H164901 2.942 10.142 8.756 -0.5571 -0.3464 -0.0370 36109TIP3 H264902 2.803 10.197 8.781 0.4138 1.5694 1.3867 36110TIP3 OH264903 2.957 10.085 12.691 0.1146 0.3571 -0.0439 36110TIP3 H164904 3.034 10.137 12.714 -0.3709 0.9342 0.3062 36110TIP3 H264905 2.964 10.071 12.597 1.1576 -0.4406 0.1326 36111TIP3 OH264906 6.782 1.792 10.098 0.5602 0.6819 0.6049 36111TIP3 H164907 6.795 1.757 10.010 -0.2806 0.4534 0.5682 36111TIP3 H264908 6.732 1.873 10.085 -2.7326 -1.1019 1.0563 36112TIP3 OH264909 0.758 2.280 3.855 -0.2617 0.5382 -0.2548 36112TIP3 H164910 0.706 2.336 3.913 0.4767 0.1334 0.8264 36112TIP3 H264911 0.820 2.339 3.813 0.1288 0.6403 0.4426 36113TIP3 OH264912 7.160 9.168 12.507 -0.0182 -0.0164 -0.0234 36113TIP3 H164913 7.215 9.091 12.494 0.2371 0.3033 -0.9256 36113TIP3 H264914 7.117 9.182 12.423 -2.0378 -0.6565 0.8349 36114TIP3 OH264915 8.131 10.208 3.536 0.2209 0.1465 0.3334 36114TIP3 H164916 8.225 10.199 3.545 0.0834 -1.5309 0.4223 36114TIP3 H264917 8.109 10.288 3.584 1.9602 2.4170 -2.4354 36115TIP3 OH264918 7.253 1.732 12.717 0.5734 -0.4020 -0.3505 36115TIP3 H164919 7.262 1.747 12.623 0.6980 -0.5374 -0.3612 36115TIP3 H264920 7.306 1.800 12.758 1.0431 -0.7388 -0.3943 36116TIP3 OH264921 7.518 11.010 3.481 0.1191 0.0576 -0.8242 36116TIP3 H164922 7.577 11.084 3.496 0.4543 -0.1703 -1.0126 36116TIP3 H264923 7.435 11.038 3.519 1.0058 -0.6387 1.8744 36117TIP3 OH264924 0.840 11.531 8.570 0.1794 0.1208 0.6941 36117TIP3 H164925 0.747 11.523 8.548 -0.4373 2.0543 2.2875 36117TIP3 H264926 0.876 11.590 8.504 -0.4557 1.7283 1.7246 36118TIP3 OH264927 11.744 11.566 11.732 0.4427 -0.0177 -0.8642 36118TIP3 H164928 11.797 11.507 11.785 0.3799 -0.8980 -1.7499 36118TIP3 H264929 11.713 11.512 11.659 -3.1516 -0.0761 0.5000 36119TIP3 OH264930 0.274 5.903 1.066 0.9358 -0.2151 -0.4493 36119TIP3 H164931 0.218 5.981 1.059 0.2091 -0.5890 0.8552 36119TIP3 H264932 0.234 5.840 1.006 -0.4098 -0.6625 0.8616 36120TIP3 OH264933 11.195 9.578 0.240 -0.6523 0.1939 0.0901 36120TIP3 H164934 11.202 9.514 0.311 -0.4630 -0.6679 -0.6880 36120TIP3 H264935 11.105 9.569 0.208 -0.4624 -0.0954 -0.3832 36121TIP3 OH264936 8.367 6.510 3.182 -0.1600 0.3074 -0.1359 36121TIP3 H164937 8.421 6.458 3.242 0.8383 1.7402 0.2599 36121TIP3 H264938 8.330 6.446 3.121 1.1364 -0.8402 0.2438 36122TIP3 OH264939 10.426 0.140 3.860 -0.2143 0.4865 0.1745 36122TIP3 H164940 10.386 0.086 3.929 1.3092 0.8347 1.3926 36122TIP3 H264941 10.515 0.156 3.891 1.1612 -0.8168 -2.7202 36123TIP3 OH264942 1.352 9.410 10.047 -0.3827 0.7616 -0.7256 36123TIP3 H164943 1.313 9.497 10.050 -0.4400 0.7184 0.3105 36123TIP3 H264944 1.277 9.350 10.043 -0.6604 0.5873 3.1611 36124TIP3 OH264945 10.186 3.102 0.973 -0.4668 0.0348 -0.0194 36124TIP3 H164946 10.251 3.172 0.982 -1.3946 1.0741 -1.0829 36124TIP3 H264947 10.127 3.115 1.047 -0.1370 -0.1734 0.2814 36125TIP3 OH264948 6.512 10.033 0.520 0.5918 -0.1850 -0.5552 36125TIP3 H164949 6.449 10.051 0.589 -0.6774 -2.0121 -1.1590 36125TIP3 H264950 6.551 9.948 0.543 2.6768 0.7468 -0.3567 36126TIP3 OH264951 2.979 6.574 1.454 -0.9596 0.0709 -0.2364 36126TIP3 H164952 2.949 6.488 1.424 -1.5719 0.4301 -0.6584 36126TIP3 H264953 3.062 6.555 1.499 -1.6550 -0.8968 0.6999 36127TIP3 OH264954 10.189 10.467 0.840 -0.1849 -0.7499 -0.1113 36127TIP3 H164955 10.239 10.476 0.921 0.4485 0.1934 -0.5918 36127TIP3 H264956 10.143 10.550 0.830 -0.1117 -0.7824 -0.8110 36128TIP3 OH264957 9.128 9.140 0.922 0.1130 0.1740 -0.1355 36128TIP3 H164958 9.210 9.090 0.913 0.8018 1.0149 1.2470 36128TIP3 H264959 9.068 9.080 0.965 0.1390 -0.2928 -0.7350 36129TIP3 OH264960 5.136 0.680 12.594 0.2457 0.5974 0.3589 36129TIP3 H164961 5.217 0.678 12.645 0.0359 1.0238 0.7250 36129TIP3 H264962 5.154 0.742 12.523 0.3086 0.5420 0.3272 36130TIP3 OH264963 11.687 1.356 1.851 0.4444 -0.3002 -0.0957 36130TIP3 H164964 11.674 1.445 1.885 -0.5533 0.5082 -2.3612 36130TIP3 H264965 11.727 1.308 1.923 0.5838 1.8639 1.3606 36131TIP3 OH264966 1.925 11.473 9.079 -0.4081 -0.7015 -0.0191 36131TIP3 H164967 1.890 11.561 9.065 -0.6497 -0.8893 -0.6412 36131TIP3 H264968 1.950 11.444 8.991 0.2948 -0.9944 0.2712 36132TIP3 OH264969 0.998 10.108 10.885 -0.9152 0.0562 0.4735 36132TIP3 H164970 0.954 10.034 10.926 1.5497 -1.5392 0.4221 36132TIP3 H264971 0.979 10.100 10.792 -0.4749 -0.6527 0.4430 36133TIP3 OH264972 7.598 10.697 10.294 -0.3113 0.2028 -0.1835 36133TIP3 H164973 7.546 10.756 10.349 1.5106 1.5863 0.1520 36133TIP3 H264974 7.681 10.743 10.281 0.4559 -1.4500 -1.5751 36134TIP3 OH264975 9.070 11.389 9.158 -0.0878 -0.4224 1.1807 36134TIP3 H164976 9.109 11.322 9.103 0.9291 -0.4202 1.8725 36134TIP3 H264977 9.034 11.453 9.097 0.3211 -0.8120 0.5225 36135TIP3 OH264978 0.328 5.323 9.173 -0.1941 0.4859 -0.3494 36135TIP3 H164979 0.289 5.266 9.239 0.5428 1.7412 1.2326 36135TIP3 H264980 0.302 5.411 9.199 -1.5098 0.9674 -2.8654 36136TIP3 OH264981 0.236 9.301 3.819 0.3397 -0.3664 0.5699 36136TIP3 H164982 0.179 9.248 3.765 1.6784 -0.8241 -0.4526 36136TIP3 H264983 0.236 9.387 3.776 1.5401 -0.7783 -0.3063 36137TIP3 OH264984 2.992 3.539 3.533 -0.2099 0.4418 -0.1043 36137TIP3 H164985 2.915 3.485 3.547 0.0948 -0.9488 -2.9977 36137TIP3 H264986 3.064 3.490 3.573 0.0382 -1.3889 -2.5676 36138TIP3 OH264987 11.250 1.295 2.082 -0.1031 -0.2096 0.1542 36138TIP3 H164988 11.221 1.351 2.154 -0.6146 0.2458 -0.3918 36138TIP3 H264989 11.174 1.239 2.063 -0.2690 0.2575 -0.5883 36139TIP3 OH264990 6.802 10.455 0.453 0.3823 0.3600 0.5152 36139TIP3 H164991 6.797 10.400 0.532 -2.4469 -3.0693 -1.7432 36139TIP3 H264992 6.723 10.509 0.457 0.3494 0.3365 0.1775 36140TIP3 OH264993 10.446 5.965 11.805 0.4675 -0.7724 0.5315 36140TIP3 H164994 10.419 6.037 11.862 0.5904 -1.0798 0.9883 36140TIP3 H264995 10.381 5.964 11.735 0.9652 0.3355 0.0383 36141TIP3 OH264996 1.529 4.483 4.226 -0.1707 -0.0260 0.7049 36141TIP3 H164997 1.456 4.510 4.171 1.3848 1.6853 -0.6679 36141TIP3 H264998 1.532 4.548 4.296 1.7405 1.7940 -0.9157 36142TIP3 OH264999 8.544 3.182 1.186 -0.6174 -0.8912 -0.1723 36142TIP3 H165000 8.541 3.274 1.158 1.1694 -1.2047 -1.5715 36142TIP3 H265001 8.452 3.158 1.199 -1.2583 0.5713 -1.5920 36143TIP3 OH265002 6.019 9.450 11.401 0.5098 0.9134 -0.1218 36143TIP3 H165003 6.031 9.365 11.360 1.3372 0.1473 1.6066 36143TIP3 H265004 6.106 9.474 11.433 -0.2047 1.0926 1.8291 36144TIP3 OH265005 11.540 1.554 2.643 -0.1001 -0.0913 -0.6113 36144TIP3 H165006 11.504 1.521 2.561 1.1685 -0.3939 -1.0754 36144TIP3 H265007 11.626 1.589 2.619 -0.8084 2.3214 0.1097 36145TIP3 OH265008 5.220 11.317 1.487 0.2244 0.6834 -0.5134 36145TIP3 H165009 5.209 11.354 1.574 2.5963 1.1386 -0.3192 36145TIP3 H265010 5.270 11.236 1.502 1.3538 1.1698 -1.4529 36146TIP3 OH265011 1.372 0.679 3.584 0.4705 0.3427 -0.9252 36146TIP3 H165012 1.281 0.667 3.558 0.6220 0.3057 -1.4581 36146TIP3 H265013 1.374 0.763 3.629 0.2782 0.6228 -1.4334 36147TIP3 OH265014 9.789 6.247 11.892 0.0398 0.0479 0.5619 36147TIP3 H165015 9.874 6.265 11.931 0.7909 -0.8851 -0.5733 36147TIP3 H265016 9.773 6.321 11.834 1.0191 -0.6950 -0.7024 36148TIP3 OH265017 6.347 7.365 0.923 0.5340 0.4080 0.5244 36148TIP3 H165018 6.346 7.432 0.992 0.9680 0.7030 0.2528 36148TIP3 H265019 6.259 7.328 0.924 -0.0853 1.8046 -0.1115 36149TIP3 OH265020 0.324 1.472 4.422 0.2528 0.2401 0.0921 36149TIP3 H165021 0.396 1.410 4.419 2.3221 2.3476 1.8412 36149TIP3 H265022 0.360 1.553 4.387 -1.1464 1.4463 1.2768 36150TIP3 OH265023 2.015 5.589 8.849 0.2433 0.1040 0.1049 36150TIP3 H165024 2.092 5.641 8.874 -0.8433 1.1406 1.4159 36150TIP3 H265025 1.954 5.600 8.922 -1.3892 -0.2363 -1.1605 36151TIP3 OH265026 4.458 0.635 1.466 0.0191 0.6955 -0.2834 36151TIP3 H165027 4.444 0.645 1.560 -1.2493 -0.7187 -0.2925 36151TIP3 H265028 4.379 0.671 1.425 -0.0533 0.0287 -0.7412 36152TIP3 OH265029 2.650 0.096 12.130 -0.2175 0.0525 0.1924 36152TIP3 H165030 2.636 0.126 12.220 -0.7412 0.3411 0.0216 36152TIP3 H265031 2.723 0.149 12.099 -0.8924 0.8887 0.0188 36153TIP3 OH265032 10.592 10.632 8.602 -0.0565 0.2289 0.3913 36153TIP3 H165033 10.594 10.686 8.681 0.3429 -0.4611 0.8629 36153TIP3 H265034 10.524 10.567 8.620 -0.5480 0.5811 -0.1808 36154TIP3 OH265035 5.217 5.554 12.396 0.0166 -0.1332 0.3132 36154TIP3 H165036 5.299 5.567 12.444 0.4835 -0.6451 -0.3270 36154TIP3 H265037 5.150 5.548 12.464 0.7734 -1.7438 0.9731 36155TIP3 OH265038 1.864 4.880 8.604 0.6109 -0.2010 -0.0544 36155TIP3 H165039 1.843 4.914 8.517 1.0365 -0.2936 -0.1968 36155TIP3 H265040 1.897 4.956 8.653 1.4142 -0.3646 -0.3232 36156TIP3 OH265041 1.051 0.558 9.907 0.3139 0.4143 0.0949 36156TIP3 H165042 0.976 0.504 9.932 -0.4838 0.5823 -1.7311 36156TIP3 H265043 1.120 0.535 9.969 -0.4788 -1.5462 0.3044 36157TIP3 OH265044 11.146 8.411 2.766 0.4659 0.0084 -0.0223 36157TIP3 H165045 11.199 8.483 2.799 -1.7472 0.8224 2.0324 36157TIP3 H265046 11.201 8.334 2.778 1.2189 0.8011 2.0748 36158TIP3 OH265047 9.720 11.667 0.292 0.0783 0.4308 -0.0992 36158TIP3 H165048 9.683 11.579 0.286 2.1169 -0.3948 -1.5785 36158TIP3 H265049 9.670 11.719 0.228 1.3782 -0.6607 -2.0772 36159TIP3 OH265050 11.557 7.476 4.204 0.7127 0.0595 0.1097 36159TIP3 H165051 11.478 7.525 4.182 1.7586 1.1668 -1.3884 36159TIP3 H265052 11.527 7.405 4.261 -1.2418 0.8322 0.0967 36160TIP3 OH265053 2.275 10.019 2.499 0.0368 -0.1418 0.2336 36160TIP3 H165054 2.257 9.928 2.475 -0.8127 0.0663 0.0321 36160TIP3 H265055 2.236 10.070 2.428 -2.3731 0.4999 1.9006 36161TIP3 OH265056 6.878 8.496 0.153 0.5105 0.3713 0.0009 36161TIP3 H165057 6.932 8.566 0.118 3.4533 -0.5740 2.2698 36161TIP3 H265058 6.889 8.423 0.091 1.7068 0.2553 0.3389 36162TIP3 OH265059 3.578 2.100 3.305 -0.2930 -0.2625 -0.1975 36162TIP3 H165060 3.543 2.027 3.254 -1.4139 -0.9966 1.5457 36162TIP3 H265061 3.574 2.071 3.396 0.9126 1.3072 0.4167 36163TIP3 OH265062 3.864 3.046 3.259 0.6324 0.0046 0.3195 36163TIP3 H165063 3.923 2.993 3.206 -0.8556 1.2026 -2.8222 36163TIP3 H265064 3.921 3.108 3.305 1.9776 0.8385 -2.2567 36164TIP3 OH265065 6.950 9.918 0.915 0.1523 0.0102 0.1024 36164TIP3 H165066 7.002 9.984 0.869 0.7436 0.2151 1.0289 36164TIP3 H265067 6.914 9.965 0.991 0.4394 -0.6779 0.6725 36165TIP3 OH265068 3.576 9.130 9.151 0.0970 -0.1540 -0.1362 36165TIP3 H165069 3.490 9.170 9.137 0.7159 0.8450 -1.2495 36165TIP3 H265070 3.603 9.161 9.238 -0.4145 -0.0141 -0.0216 36166TIP3 OH265071 3.610 5.258 4.812 0.3222 -0.3431 0.1394 36166TIP3 H165072 3.674 5.271 4.743 -0.2182 -1.0510 -0.5148 36166TIP3 H265073 3.656 5.207 4.878 1.6899 2.5517 1.6052 36167TIP3 OH265074 0.809 10.123 12.421 0.4949 -0.7587 0.3117 36167TIP3 H165075 0.819 10.165 12.506 0.6442 -0.9377 0.3816 36167TIP3 H265076 0.821 10.029 12.438 0.2458 -0.8232 0.1428 36168TIP3 OH265077 2.109 6.296 9.033 -0.7491 -0.0841 0.3420 36168TIP3 H165078 2.076 6.332 8.951 0.1103 -1.9655 -0.9235 36168TIP3 H265079 2.185 6.350 9.054 -1.1388 0.5893 0.0594 36169TIP3 OH265080 7.097 4.430 3.049 0.0431 0.5029 0.4565 36169TIP3 H165081 7.162 4.500 3.051 -0.3543 0.9666 -1.3970 36169TIP3 H265082 7.026 4.465 2.995 -1.3157 -0.3707 1.6157 36170TIP3 OH265083 3.223 3.201 3.891 0.3337 -0.2029 0.0652 36170TIP3 H165084 3.229 3.283 3.940 -0.0537 0.0186 -0.2509 36170TIP3 H265085 3.284 3.211 3.818 -0.5322 0.2723 -0.6227 36171TIP3 OH265086 8.491 10.866 11.394 0.6544 0.1208 0.0612 36171TIP3 H165087 8.431 10.880 11.466 1.3889 -0.1251 0.7400 36171TIP3 H265088 8.439 10.823 11.326 0.2019 -0.5737 0.8424 36172TIP3 OH265089 1.574 3.498 3.044 -0.1355 0.2905 -0.1564 36172TIP3 H165090 1.660 3.463 3.020 0.2478 -0.7917 2.3691 36172TIP3 H265091 1.593 3.567 3.108 -1.1270 0.9991 -0.5967 36173TIP3 OH265092 9.363 5.332 12.697 -0.3322 -0.3407 0.3747 36173TIP3 H165093 9.451 5.365 12.714 -0.3076 0.0172 -0.3963 36173TIP3 H265094 9.354 5.334 12.602 -1.1995 -0.2914 0.4420 36174TIP3 OH265095 11.911 5.712 3.791 -0.2158 -0.0064 -0.2989 36174TIP3 H165096 11.857 5.760 3.728 -0.8141 0.9894 0.9176 36174TIP3 H265097 11.877 5.622 3.788 -1.7831 0.5298 0.2061 36175TIP3 OH265098 0.903 10.653 3.059 -0.3729 0.2889 -0.1179 36175TIP3 H165099 0.815 10.627 3.031 0.2515 -2.6123 0.2698 36175TIP3 H265100 0.900 10.648 3.155 0.4485 -0.7960 -0.1393 36176TIP3 OH265101 0.554 0.063 10.079 0.0556 -0.5969 0.9442 36176TIP3 H165102 0.486 0.076 10.012 0.0969 -0.0624 1.0036 36176TIP3 H265103 0.505 0.039 10.157 0.0472 -1.8808 0.5679 36177TIP3 OH265104 11.888 1.271 12.298 0.0419 -0.0953 -0.3133 36177TIP3 H165105 11.906 1.186 12.339 -0.1460 -0.0727 -0.1851 36177TIP3 H265106 11.915 1.335 12.364 -0.2345 -0.0589 -0.2365 36178TIP3 OH265107 5.625 8.190 2.190 0.2914 0.1287 0.1433 36178TIP3 H165108 5.562 8.139 2.139 0.9467 -0.9354 0.3680 36178TIP3 H265109 5.664 8.127 2.250 -0.9478 1.4548 2.4899 36179TIP3 OH265110 2.862 3.489 12.197 0.2740 -0.6688 0.0340 36179TIP3 H165111 2.846 3.577 12.164 -0.3672 -1.7081 -2.7206 36179TIP3 H265112 2.793 3.474 12.261 0.3028 0.7557 0.4297 36180TIP3 OH265113 9.763 0.857 8.683 -0.5399 0.3145 -0.2328 36180TIP3 H165114 9.846 0.812 8.666 0.7796 2.5743 -0.2276 36180TIP3 H265115 9.737 0.891 8.597 -1.6448 -0.6185 -0.2857 36181TIP3 OH265116 9.636 6.123 4.480 -0.0775 -0.2914 -0.7827 36181TIP3 H165117 9.690 6.151 4.406 0.5706 -1.8110 -0.9136 36181TIP3 H265118 9.694 6.128 4.556 0.4742 -2.3623 -0.9912 36182TIP3 OH265119 9.326 9.294 1.360 0.2618 -0.0149 -0.1956 36182TIP3 H165120 9.239 9.259 1.381 0.4725 0.3237 1.3261 36182TIP3 H265121 9.365 9.226 1.305 -0.9378 -0.1927 -0.8831 36183TIP3 OH265122 4.291 11.173 1.651 -0.1586 -0.3457 -0.4411 36183TIP3 H165123 4.343 11.213 1.581 0.5102 0.0664 0.2701 36183TIP3 H265124 4.214 11.138 1.607 0.0410 0.2861 -1.3231 36184TIP3 OH265125 2.904 0.195 8.933 1.0990 -0.3847 0.0247 36184TIP3 H165126 2.888 0.237 9.017 3.0339 3.3401 -1.2179 36184TIP3 H265127 2.816 0.177 8.898 0.1945 0.4042 1.7702 36185TIP3 OH265128 0.626 4.369 2.778 0.0139 -0.4054 -0.0611 36185TIP3 H165129 0.534 4.355 2.801 0.6007 -0.5103 2.5862 36185TIP3 H265130 0.640 4.463 2.790 0.4480 -0.5321 0.4915 36186TIP3 OH265131 8.868 10.295 1.958 0.4853 0.0142 -0.3033 36186TIP3 H165132 8.810 10.364 1.926 1.3608 1.6331 1.4312 36186TIP3 H265133 8.905 10.256 1.879 0.0397 1.5941 -1.3306 36187TIP3 OH265134 1.059 3.853 3.535 0.7675 0.3052 -0.7536 36187TIP3 H165135 1.040 3.935 3.489 -1.4997 0.2498 -0.0753 36187TIP3 H265136 1.000 3.855 3.611 1.2003 -1.6164 -0.3175 36188TIP3 OH265137 6.132 2.805 8.783 0.1630 0.1595 -0.0292 36188TIP3 H165138 6.071 2.745 8.825 -0.0599 -0.5947 -1.3972 36188TIP3 H265139 6.082 2.846 8.713 1.3023 -0.7942 -1.4525 36189TIP3 OH265140 6.367 3.925 1.095 0.0329 0.0598 0.2808 36189TIP3 H165141 6.391 3.960 1.009 0.6911 0.1448 0.4956 36189TIP3 H265142 6.371 4.001 1.153 0.9733 -0.2671 0.6557 36190TIP3 OH265143 3.724 11.131 2.398 -0.1185 0.3201 0.5186 36190TIP3 H165144 3.766 11.125 2.484 0.6758 2.3195 0.3217 36190TIP3 H265145 3.791 11.168 2.341 -0.6007 -1.0797 -1.0190 36191TIP3 OH265146 4.154 7.980 9.992 -0.3059 -0.0307 -0.5345 36191TIP3 H165147 4.136 7.895 10.032 -1.2599 0.2185 -0.4162 36191TIP3 H265148 4.156 7.962 9.898 -1.8254 0.0185 -0.6036 36192TIP3 OH265149 6.490 8.818 11.194 -0.0525 -0.1842 0.7684 36192TIP3 H165150 6.563 8.861 11.239 0.0176 -0.9045 1.3510 36192TIP3 H265151 6.532 8.776 11.118 -0.2439 1.4488 -0.3196 36193TIP3 OH265152 2.440 6.477 11.854 0.4511 -0.2419 -0.1699 36193TIP3 H165153 2.459 6.484 11.947 2.9873 -0.6229 -0.5822 36193TIP3 H265154 2.415 6.386 11.841 -0.8399 0.0374 0.2548 36194TIP3 OH265155 3.840 7.289 2.594 -1.2425 0.2581 -0.0934 36194TIP3 H165156 3.757 7.331 2.572 -1.2379 0.3671 0.0929 36194TIP3 H265157 3.821 7.196 2.596 -1.4788 0.3159 0.4576 36195TIP3 OH265158 3.906 0.567 3.295 -0.3402 -0.3133 0.1853 36195TIP3 H165159 3.858 0.596 3.372 -0.0624 -2.0827 1.0672 36195TIP3 H265160 3.998 0.579 3.318 -0.2462 -1.1610 0.2662 36196TIP3 OH265161 7.567 3.962 8.248 0.1615 0.1106 -0.6651 36196TIP3 H165162 7.653 3.962 8.290 -0.1403 1.1328 -0.0109 36196TIP3 H265163 7.510 3.914 8.310 -0.0003 0.4908 -0.5177 36197TIP3 OH265164 0.864 2.513 2.307 -0.1828 0.0940 -0.2621 36197TIP3 H165165 0.911 2.504 2.390 0.3708 -0.9435 -0.6554 36197TIP3 H265166 0.862 2.423 2.272 -4.8871 -0.5603 0.9995 36198TIP3 OH265167 7.150 5.030 10.030 0.2837 0.3843 0.4608 36198TIP3 H165168 7.105 5.106 9.993 -2.1422 -1.1719 -0.0111 36198TIP3 H265169 7.110 5.016 10.115 0.3171 -0.6432 0.3319 36199TIP3 OH265170 1.297 1.847 3.928 -0.6994 0.1587 0.0276 36199TIP3 H165171 1.349 1.804 3.996 0.5452 0.8967 -0.4350 36199TIP3 H265172 1.241 1.777 3.894 -1.1392 -0.2945 1.5851 36200TIP3 OH265173 9.517 7.954 11.083 0.4426 0.2379 -0.2217 36200TIP3 H165174 9.582 7.892 11.117 0.3662 -0.3465 -1.1050 36200TIP3 H265175 9.540 8.038 11.122 1.7434 0.0419 -0.5348 36201TIP3 OH265176 1.413 4.989 4.025 0.5414 -0.7133 -0.0897 36201TIP3 H165177 1.354 4.927 3.981 -1.7933 1.1939 0.1345 36201TIP3 H265178 1.446 5.045 3.956 0.5530 -0.5673 0.0336 36202TIP3 OH265179 6.001 0.893 3.086 0.7986 0.2930 0.1445 36202TIP3 H165180 6.080 0.909 3.139 0.0668 0.7665 1.1264 36202TIP3 H265181 5.990 0.798 3.088 0.6890 0.3124 1.0023 36203TIP3 OH265182 2.876 2.647 1.400 0.2782 0.3719 0.7090 36203TIP3 H165183 2.831 2.696 1.331 -0.0606 1.4641 1.6734 36203TIP3 H265184 2.967 2.640 1.369 0.4465 2.0210 0.7340 36204TIP3 OH265185 9.684 6.423 11.702 0.6453 -0.2813 -0.0963 36204TIP3 H165186 9.603 6.443 11.654 -0.7957 -1.3186 1.7281 36204TIP3 H265187 9.700 6.500 11.756 -0.1918 -0.7353 0.8449 36205TIP3 OH265188 4.064 2.540 0.026 0.4333 0.6534 0.7143 36205TIP3 H165189 4.003 2.489 -0.026 0.7761 -0.8490 1.7372 36205TIP3 H265190 4.020 2.625 0.038 -1.5780 -0.4544 1.5994 36206TIP3 OH265191 9.121 2.634 1.533 0.1042 0.4372 0.0344 36206TIP3 H165192 9.165 2.714 1.505 -1.4299 1.1814 -0.4048 36206TIP3 H265193 9.115 2.581 1.454 -0.8633 0.8935 -0.2208 36207TIP3 OH265194 1.623 0.528 11.502 -0.4420 0.5985 0.3828 36207TIP3 H165195 1.551 0.540 11.440 0.1163 2.2352 0.0130 36207TIP3 H265196 1.662 0.444 11.477 -1.5106 0.2351 -0.1330 36208TIP3 OH265197 7.364 11.678 8.357 0.1410 -0.1716 0.1168 36208TIP3 H165198 7.301 11.687 8.285 -1.8411 -2.8122 1.3361 36208TIP3 H265199 7.348 11.590 8.392 2.1972 0.3549 2.6949 36209TIP3 OH265200 7.895 11.313 8.866 0.1272 0.2836 -0.2729 36209TIP3 H165201 7.912 11.406 8.881 0.2501 0.3551 -0.8249 36209TIP3 H265202 7.812 11.296 8.910 0.9367 0.2423 1.3266 36210TIP3 OH265203 6.249 11.553 11.060 0.2977 0.1386 0.0480 36210TIP3 H165204 6.281 11.463 11.051 -0.2291 -0.2586 1.7772 36210TIP3 H265205 6.324 11.603 11.091 0.4718 0.2150 -0.4851 36211TIP3 OH265206 2.766 8.911 3.644 -0.1602 0.3452 0.3021 36211TIP3 H165207 2.783 9.002 3.621 0.7864 0.0259 -0.3356 36211TIP3 H265208 2.691 8.886 3.591 0.0226 0.5544 -0.0642 36212TIP3 OH265209 10.643 0.481 3.545 -0.2718 -0.6565 0.2784 36212TIP3 H165210 10.613 0.397 3.578 -1.2573 -0.7886 -0.8721 36212TIP3 H265211 10.563 0.533 3.534 0.3385 0.5286 1.1951 36213TIP3 OH265212 2.337 2.731 12.839 0.2004 -0.2814 0.4295 36213TIP3 H165213 2.286 2.808 12.817 0.7748 -0.2299 -0.8681 36213TIP3 H265214 2.406 2.763 12.896 1.4117 0.5414 -1.3854 36214TIP3 OH265215 0.866 3.147 2.248 0.0538 0.2131 0.5000 36214TIP3 H165216 0.891 3.131 2.340 -1.0930 1.1209 0.9925 36214TIP3 H265217 0.847 3.060 2.213 2.3890 -0.3731 0.5099 36215TIP3 OH265218 8.315 2.133 8.022 0.0849 -0.2441 -0.0212 36215TIP3 H165219 8.242 2.101 8.075 -0.0664 -0.7466 -0.5204 36215TIP3 H265220 8.361 2.195 8.079 -1.1964 0.7126 0.0182 36216TIP3 OH265221 5.446 4.994 3.928 0.0198 -0.0426 0.0757 36216TIP3 H165222 5.388 4.974 3.855 -0.9590 -1.8890 1.2598 36216TIP3 H265223 5.505 5.062 3.895 -1.8760 0.8738 -1.6463 36217TIP3 OH265224 4.359 5.675 0.999 0.1731 0.1286 -0.3460 36217TIP3 H165225 4.296 5.673 0.927 1.7057 0.2184 -1.7472 36217TIP3 H265226 4.356 5.766 1.030 -1.0829 -0.1052 0.2795 36218TIP3 OH265227 8.071 7.028 10.983 -0.3397 0.8949 0.1101 36218TIP3 H165228 8.039 6.959 11.041 0.5401 -0.3278 -0.7979 36218TIP3 H265229 8.134 6.984 10.926 -0.0896 2.3650 -0.8072 36219TIP3 OH265230 6.268 3.253 1.733 0.5428 -0.0968 -0.9025 36219TIP3 H165231 6.299 3.275 1.821 0.5329 0.3876 -1.0172 36219TIP3 H265232 6.338 3.285 1.675 0.1605 0.3653 -1.1193 36220TIP3 OH265233 9.776 10.144 2.478 -0.0006 -0.1874 -0.0496 36220TIP3 H165234 9.688 10.139 2.440 0.3008 -0.5270 -0.7175 36220TIP3 H265235 9.812 10.225 2.441 0.6374 -0.9938 -1.2783 36221TIP3 OH265236 6.867 0.981 2.099 0.2407 0.1371 0.1162 36221TIP3 H165237 6.914 1.033 2.164 -1.7458 0.3177 1.5037 36221TIP3 H265238 6.870 1.034 2.019 0.7004 1.0296 0.7114 36222TIP3 OH265239 3.401 7.505 4.417 -0.4307 -0.1522 0.0705 36222TIP3 H165240 3.438 7.570 4.476 0.7985 -0.4923 -0.2980 36222TIP3 H265241 3.414 7.421 4.462 0.8313 -0.4493 -0.8050 36223TIP3 OH265242 5.312 7.829 4.048 -0.3942 0.0386 -0.3591 36223TIP3 H165243 5.354 7.915 4.054 -0.7875 0.4138 -2.1863 36223TIP3 H265244 5.287 7.808 4.138 -0.6709 2.0409 0.0894 36224TIP3 OH265245 5.765 10.419 2.552 -0.4170 -0.1984 -0.0481 36224TIP3 H165246 5.854 10.447 2.573 -0.6028 0.7315 -0.4474 36224TIP3 H265247 5.712 10.449 2.626 -0.4440 -0.5276 0.0694 36225TIP3 OH265248 2.799 6.261 1.419 -0.1043 0.2970 -0.3094 36225TIP3 H165249 2.774 6.269 1.327 -2.6049 0.6711 0.3208 36225TIP3 H265250 2.856 6.184 1.422 0.1094 0.3533 -2.1771 36226TIP3 OH265251 11.315 4.525 4.376 -0.3008 -0.0283 0.5475 36226TIP3 H165252 11.374 4.475 4.431 -0.6104 -0.3585 0.5823 36226TIP3 H265253 11.371 4.590 4.333 0.1615 -0.6319 0.2311 36227TIP3 OH265254 3.744 10.263 11.485 0.6262 -0.3391 -0.2306 36227TIP3 H165255 3.786 10.188 11.442 -0.5404 -0.2843 -1.5182 36227TIP3 H265256 3.735 10.236 11.577 2.0093 -0.9721 -0.2539 36228TIP3 OH265257 8.864 5.233 5.054 0.1481 -0.2148 -0.3243 36228TIP3 H165258 8.804 5.169 5.094 2.0439 -1.0345 1.3790 36228TIP3 H265259 8.951 5.194 5.064 1.1495 1.6127 -1.3655 36229TIP3 OH265260 3.691 7.348 1.887 -0.5578 0.3624 -0.3794 36229TIP3 H165261 3.759 7.374 1.949 -1.0275 0.8611 -0.0670 36229TIP3 H265262 3.616 7.403 1.909 -1.4065 -0.8740 -0.0543 36230TIP3 OH265263 1.729 1.874 3.706 -0.0493 -0.4470 0.1042 36230TIP3 H165264 1.743 1.952 3.761 2.4854 0.5590 -1.7914 36230TIP3 H265265 1.669 1.820 3.757 -0.4233 1.8754 2.3590 36231TIP3 OH265266 3.975 8.738 1.964 -0.2363 0.1056 -0.3077 36231TIP3 H165267 4.067 8.741 1.940 -0.2295 0.9564 -0.2203 36231TIP3 H265268 3.960 8.820 2.012 -1.2722 0.4551 -1.1940 36232TIP3 OH265269 11.056 7.830 0.574 -0.0237 0.0862 -0.1329 36232TIP3 H165270 11.018 7.875 0.498 0.8001 0.4285 -0.3458 36232TIP3 H265271 11.106 7.758 0.537 1.1432 0.8039 0.0168 36233TIP3 OH265272 10.879 3.103 8.045 -0.0392 -0.6970 0.6341 36233TIP3 H165273 10.877 3.187 8.000 -2.1045 -0.2485 1.4849 36233TIP3 H265274 10.940 3.050 7.993 1.4277 1.3169 0.1579 36234TIP3 OH265275 10.504 9.826 2.066 -0.3961 -0.0130 -0.6261 36234TIP3 H165276 10.513 9.818 2.161 0.6907 -0.2817 -0.7369 36234TIP3 H265277 10.411 9.843 2.052 -0.7092 -0.7451 0.4326 36235TIP3 OH265278 9.621 6.284 10.146 0.2362 -0.6319 -0.1672 36235TIP3 H165279 9.633 6.205 10.094 -0.9299 -1.6857 1.0806 36235TIP3 H265280 9.635 6.356 10.084 2.1096 -1.7612 -1.1544 36236TIP3 OH265281 11.628 7.677 10.993 -0.7054 -0.1956 -0.0458 36236TIP3 H165282 11.697 7.699 10.930 -1.0792 0.7125 -0.1534 36236TIP3 H265283 11.593 7.594 10.962 0.0266 -0.4385 -0.2536 36237TIP3 OH265284 6.047 3.079 0.421 -0.2332 0.1773 -0.1177 36237TIP3 H165285 5.957 3.101 0.442 -0.0862 0.0669 0.6363 36237TIP3 H265286 6.046 2.984 0.408 -0.1627 0.1344 0.1972 36238TIP3 OH265287 6.197 7.898 12.467 -0.0132 0.1740 0.8268 36238TIP3 H165288 6.249 7.932 12.395 -1.2888 0.1464 -0.1407 36238TIP3 H265289 6.259 7.847 12.520 0.8277 -0.2524 -0.5308 36239TIP3 OH265290 1.466 2.668 3.478 -0.4245 0.5577 0.3566 36239TIP3 H165291 1.496 2.678 3.388 -0.3626 -2.6552 -0.0877 36239TIP3 H265292 1.390 2.611 3.472 -1.9543 2.2498 2.1933 36240TIP3 OH265293 8.472 7.361 3.861 0.0904 0.0338 0.0154 36240TIP3 H165294 8.525 7.326 3.933 0.9358 1.7851 0.3013 36240TIP3 H265295 8.386 7.375 3.899 0.5724 1.0886 0.7721 36241TIP3 OH265296 1.469 4.484 12.723 -0.5545 0.2507 0.1368 36241TIP3 H165297 1.413 4.462 12.798 -0.9985 -0.1914 -0.3214 36241TIP3 H265298 1.558 4.462 12.753 -0.8657 -1.1915 0.0855 36242TIP3 OH265299 8.735 6.714 2.707 -0.1818 -0.0021 -0.3557 36242TIP3 H165300 8.751 6.708 2.801 0.3536 -0.4939 -0.4732 36242TIP3 H265301 8.755 6.627 2.673 -2.0035 -0.3263 -0.6972 36243TIP3 OH265302 8.348 1.418 10.003 -0.0883 0.0169 0.3679 36243TIP3 H165303 8.310 1.332 9.984 0.7887 -0.7178 1.7656 36243TIP3 H265304 8.443 1.404 9.995 0.0533 0.8957 0.4607 36244TIP3 OH265305 10.486 4.621 8.409 -0.1153 -0.2116 0.4319 36244TIP3 H165306 10.442 4.706 8.414 -0.6905 -0.4851 0.2046 36244TIP3 H265307 10.420 4.563 8.369 0.4157 -0.6620 0.2008 36245TIP3 OH265308 1.999 10.903 0.897 0.1020 -0.4712 0.2454 36245TIP3 H165309 1.944 10.854 0.958 -0.0638 -0.0614 0.4307 36245TIP3 H265310 2.002 10.991 0.934 1.6214 -0.7032 0.7397 36246TIP3 OH265311 1.668 5.966 2.554 0.4606 -0.1449 0.4726 36246TIP3 H165312 1.615 5.911 2.611 0.9736 1.3195 2.4957 36246TIP3 H265313 1.686 6.045 2.606 0.1189 1.7830 -2.0976 36247TIP3 OH265314 4.971 2.295 2.418 0.4602 -0.5104 -0.1509 36247TIP3 H165315 5.037 2.355 2.453 -0.7536 -0.0424 1.4339 36247TIP3 H265316 4.946 2.334 2.334 0.0991 0.9456 0.5953 36248TIP3 OH265317 6.435 4.413 3.816 -0.4429 0.1828 -0.1726 36248TIP3 H165318 6.466 4.497 3.781 -2.0608 0.2665 -1.4778 36248TIP3 H265319 6.368 4.384 3.755 1.1882 -2.9085 -0.6773 36249TIP3 OH265320 9.250 9.917 4.038 -0.3133 -0.1813 0.0985 36249TIP3 H165321 9.310 9.985 4.069 -1.2893 1.0097 -0.5234 36249TIP3 H265322 9.306 9.854 3.994 0.5741 0.4510 0.2936 36250TIP3 OH265323 6.920 6.577 8.782 0.4778 0.0182 -0.5707 36250TIP3 H165324 6.983 6.515 8.817 1.1519 0.8068 -0.3419 36250TIP3 H265325 6.863 6.598 8.856 -0.7360 -1.4641 -1.0240 36251TIP3 OH265326 5.824 11.548 10.154 -0.3851 0.1821 -0.1380 36251TIP3 H165327 5.783 11.488 10.092 0.0880 0.6098 -0.8768 36251TIP3 H265328 5.776 11.535 10.236 -0.0305 -1.4978 -0.1618 36252TIP3 OH265329 5.685 9.039 8.835 -1.0946 -0.4626 -0.5776 36252TIP3 H165330 5.770 9.032 8.879 -0.8018 0.0932 -1.0413 36252TIP3 H265331 5.706 9.051 8.743 -1.5969 1.4124 -0.5070 36253TIP3 OH265332 10.729 10.912 12.661 0.7558 0.4741 -0.2108 36253TIP3 H165333 10.813 10.871 12.639 0.6088 0.3451 -0.5457 36253TIP3 H265334 10.722 10.986 12.601 0.6629 0.5247 -0.1378 36254TIP3 OH265335 5.768 4.830 2.791 -0.1777 0.0268 -0.2599 36254TIP3 H165336 5.765 4.749 2.739 -0.2462 -0.9017 1.1211 36254TIP3 H265337 5.676 4.847 2.812 -0.1711 0.5287 -0.6431 36255TIP3 OH265338 2.684 4.761 12.389 -0.2379 -0.2897 0.2130 36255TIP3 H165339 2.603 4.774 12.438 0.2197 0.9575 0.6940 36255TIP3 H265340 2.746 4.727 12.453 0.5642 2.0011 0.7732 36256TIP3 OH265341 0.280 10.519 12.421 -0.1905 0.4668 -0.5369 36256TIP3 H165342 0.291 10.614 12.410 -2.0648 0.6716 -0.9452 36256TIP3 H265343 0.343 10.496 12.490 -1.7876 2.5763 1.8141 36257TIP3 OH265344 7.891 8.786 2.127 -0.0059 0.8067 -0.8086 36257TIP3 H165345 7.880 8.691 2.128 2.7917 0.3646 -1.3853 36257TIP3 H265346 7.939 8.805 2.208 1.0398 1.4171 -1.5342 36258TIP3 OH265347 11.722 5.666 11.548 0.5560 0.2691 -0.3740 36258TIP3 H165348 11.660 5.594 11.539 0.1723 0.2205 1.9469 36258TIP3 H265349 11.700 5.726 11.478 -0.6897 -0.7568 -0.9064 36259TIP3 OH265350 1.889 6.245 9.167 0.2174 -1.1268 0.1521 36259TIP3 H165351 1.973 6.280 9.139 -0.1566 -0.4778 -0.1879 36259TIP3 H265352 1.826 6.315 9.147 -0.3121 -1.3575 0.9646 36260TIP3 OH265353 9.301 8.277 4.133 0.0595 0.2758 -0.1762 36260TIP3 H165354 9.209 8.302 4.121 0.0607 0.5781 0.4049 36260TIP3 H265355 9.338 8.282 4.045 -0.4349 0.3378 -0.3867 36261TIP3 OH265356 0.451 5.099 9.036 0.1626 -0.3071 -0.0777 36261TIP3 H165357 0.381 5.145 9.083 1.4895 0.2987 1.3801 36261TIP3 H265358 0.422 5.008 9.034 -0.2177 -0.2438 1.4054 36262TIP3 OH265359 7.381 4.015 2.290 0.4005 0.0679 -0.3962 36262TIP3 H165360 7.448 4.014 2.222 2.0744 -0.9768 1.1718 36262TIP3 H265361 7.334 3.932 2.279 0.4564 0.0478 -0.4817 36263TIP3 OH265362 0.091 9.850 10.554 0.0222 0.3153 0.3290 36263TIP3 H165363 -0.000 9.856 10.525 0.3290 2.0112 -0.4370 36263TIP3 H265364 0.087 9.871 10.648 -0.4664 -0.5537 0.5123 36264TIP3 OH265365 3.258 4.046 1.802 -0.0043 0.1940 0.1983 36264TIP3 H165366 3.257 4.140 1.790 -2.4613 0.0442 -1.4089 36264TIP3 H265367 3.263 4.010 1.714 1.5622 -1.2265 0.8122 36265TIP3 OH265368 0.090 5.881 1.715 0.6762 -0.2880 -0.4548 36265TIP3 H165369 0.068 5.791 1.739 -1.8692 0.5571 0.7312 36265TIP3 H265370 0.088 5.929 1.798 -3.2191 1.7683 -1.4926 36266TIP3 OH265371 3.386 8.807 4.403 -0.2886 -0.5212 -0.3539 36266TIP3 H165372 3.434 8.840 4.479 1.4448 -0.3872 -1.4469 36266TIP3 H265373 3.296 8.796 4.434 -0.1446 1.6950 1.0837 36267TIP3 OH265374 11.441 10.950 10.297 -0.4067 0.9382 0.2247 36267TIP3 H165375 11.398 10.882 10.245 1.1019 0.2800 -0.2041 36267TIP3 H265376 11.410 10.934 10.387 1.5633 -1.7974 0.5636 36268TIP3 OH265377 0.571 10.552 7.844 0.4351 -0.2284 0.0784 36268TIP3 H165378 0.557 10.596 7.928 -1.5259 -0.6492 0.0188 36268TIP3 H265379 0.657 10.582 7.815 0.1902 1.6879 1.1571 36269TIP3 OH265380 4.955 4.643 10.002 -0.0168 0.4491 -0.0930 36269TIP3 H165381 5.019 4.714 10.008 0.9023 -0.4392 0.9466 36269TIP3 H265382 4.994 4.580 9.941 -0.2977 0.2912 -0.1125 36270TIP3 OH265383 3.220 1.557 12.242 0.3857 -0.2780 -0.0757 36270TIP3 H165384 3.252 1.597 12.323 -1.1969 -1.7607 1.3819 36270TIP3 H265385 3.299 1.528 12.197 1.3750 1.7538 0.2603 36271TIP3 OH265386 8.336 10.381 0.495 0.7650 -0.0254 -0.3046 36271TIP3 H165387 8.328 10.426 0.579 -0.5072 1.0304 -0.9435 36271TIP3 H265388 8.389 10.440 0.442 1.1498 -0.4553 -0.4028 36272TIP3 OH265389 5.228 1.363 10.049 0.0922 0.3147 -0.3463 36272TIP3 H165390 5.158 1.318 10.002 0.5327 -0.0907 -0.6290 36272TIP3 H265391 5.191 1.382 10.135 -0.3131 -0.0373 -0.4383 36273TIP3 OH265392 11.345 6.114 11.103 0.2416 -0.3121 -0.0551 36273TIP3 H165393 11.315 6.196 11.141 -0.2002 -0.9123 0.9302 36273TIP3 H265394 11.356 6.055 11.178 0.2492 -1.2461 -0.7727 36274TIP3 OH265395 4.535 8.373 0.960 0.1947 -0.0106 0.0241 36274TIP3 H165396 4.517 8.440 1.026 -1.1255 0.4986 -0.8187 36274TIP3 H265397 4.490 8.295 0.993 0.9716 -0.2515 0.5514 36275TIP3 OH265398 11.099 4.381 12.555 -0.2694 0.0504 1.0925 36275TIP3 H165399 11.034 4.427 12.608 -0.7205 0.5206 0.1597 36275TIP3 H265400 11.133 4.313 12.612 -0.9946 0.3241 1.8669 36276TIP3 OH265401 2.043 11.189 0.277 -0.0817 0.2700 -0.0332 36276TIP3 H165402 1.991 11.254 0.324 2.5557 2.7388 -0.2726 36276TIP3 H265403 2.033 11.212 0.185 -0.0493 -0.4693 -0.2319 36277TIP3 OH265404 4.677 6.322 10.041 0.3069 -0.4140 -0.5144 36277TIP3 H165405 4.715 6.323 10.129 -1.6575 -0.3437 0.3910 36277TIP3 H265406 4.750 6.344 9.983 1.4317 0.5446 1.1806 36278TIP3 OH265407 9.853 2.390 7.781 -0.0582 0.1885 0.6824 36278TIP3 H165408 9.948 2.400 7.783 0.1390 0.1429 -2.8208 36278TIP3 H265409 9.838 2.296 7.780 0.1198 0.1258 -1.8177 36279TIP3 OH265410 9.753 5.105 2.601 -0.1932 -0.2273 -0.0051 36279TIP3 H165411 9.771 5.193 2.635 -2.1981 0.0253 0.4793 36279TIP3 H265412 9.817 5.049 2.646 -0.0051 0.7263 0.9594 36280TIP3 OH265413 6.647 11.757 0.189 -0.0929 -0.9988 0.2036 36280TIP3 H165414 6.560 11.786 0.216 0.6013 1.7684 -0.2315 36280TIP3 H265415 6.647 11.767 0.094 0.7211 -0.9117 0.2070 36281TIP3 OH265416 11.231 11.493 1.254 0.0651 -0.3111 0.6579 36281TIP3 H165417 11.309 11.549 1.254 0.2317 -0.4625 -1.4506 36281TIP3 H265418 11.246 11.432 1.325 2.0060 -0.4648 0.1730 36282TIP3 OH265419 4.720 3.538 12.412 -0.1516 -0.3946 -0.3245 36282TIP3 H165420 4.651 3.533 12.478 -0.4206 -0.1935 -0.5887 36282TIP3 H265421 4.721 3.631 12.386 0.0486 -0.4460 -0.4983 36283TIP3 OH265422 3.734 9.069 11.022 0.0014 -0.5287 -0.3191 36283TIP3 H165423 3.827 9.058 11.041 0.0625 0.0183 -0.2704 36283TIP3 H265424 3.705 8.983 10.992 -0.1468 -1.4841 2.3661 36284TIP3 OH265425 2.993 9.894 9.196 -0.2098 0.6598 0.5786 36284TIP3 H165426 2.907 9.869 9.231 0.4167 0.6364 2.2128 36284TIP3 H265427 2.991 9.989 9.192 -0.2414 0.6727 0.8494 36285TIP3 OH265428 1.361 7.860 7.301 0.6696 0.5829 0.1849 36285TIP3 H165429 1.320 7.786 7.257 -0.1347 0.0743 1.7237 36285TIP3 H265430 1.292 7.926 7.307 0.1156 -0.1086 2.3892 36286TIP3 OH265431 0.029 0.309 10.291 -0.2239 0.0949 0.1286 36286TIP3 H165432 0.100 0.267 10.244 -0.0834 -0.6925 1.0124 36286TIP3 H265433 0.068 0.389 10.327 -0.2668 0.5686 -0.8422 36287TIP3 OH265434 1.914 0.428 3.796 0.6672 0.1112 -0.9017 36287TIP3 H165435 1.979 0.477 3.847 -0.2982 -0.8444 1.3818 36287TIP3 H265436 1.966 0.361 3.750 1.4715 0.3109 -0.3103 36288TIP3 OH265437 0.272 10.393 0.559 -0.0350 -0.4535 0.5581 36288TIP3 H165438 0.342 10.457 0.573 0.0733 -0.0371 -1.6100 36288TIP3 H265439 0.215 10.403 0.635 1.0246 0.8381 1.2170 36289TIP3 OH265440 3.037 6.258 12.022 0.0322 0.2117 0.0767 36289TIP3 H165441 3.091 6.199 11.969 -1.9098 -0.9510 -0.7328 36289TIP3 H265442 2.948 6.245 11.988 -0.8824 1.4173 1.8844 36290TIP3 OH265443 5.825 10.351 4.554 0.3352 0.2831 -0.5331 36290TIP3 H165444 5.797 10.408 4.625 1.8493 -0.2711 0.5709 36290TIP3 H265445 5.819 10.263 4.591 -2.2890 -0.4204 -2.3010 36291TIP3 OH265446 0.824 6.702 2.343 0.0764 -0.2561 -0.6693 36291TIP3 H165447 0.826 6.676 2.435 0.0889 -0.7561 -0.8095 36291TIP3 H265448 0.887 6.645 2.300 0.1583 0.0572 -0.9694 36292TIP3 OH265449 0.036 9.950 0.026 -0.2389 0.0997 -0.5771 36292TIP3 H165450 0.089 9.937 0.104 -2.1562 -1.1107 0.6252 36292TIP3 H265451 0.048 9.870 -0.026 -2.1637 -1.0386 0.5903 36293TIP3 OH265452 10.669 0.684 2.650 0.1247 -0.5792 0.2839 36293TIP3 H165453 10.631 0.729 2.725 2.5897 0.2869 1.0969 36293TIP3 H265454 10.681 0.753 2.584 1.6318 -0.5005 0.6099 36294TIP3 OH265455 11.854 8.333 1.337 0.0189 -0.4866 0.0492 36294TIP3 H165456 11.776 8.386 1.355 -0.1273 -0.6644 -0.0569 36294TIP3 H265457 11.882 8.360 1.250 0.3025 -0.1469 0.2433 36295TIP3 OH265458 5.761 10.346 12.656 -0.4421 0.0940 -0.1993 36295TIP3 H165459 5.789 10.272 12.710 -0.3435 -0.5764 -1.1556 36295TIP3 H265460 5.820 10.417 12.682 0.4085 -0.5571 -0.2807 36296TIP3 OH265461 11.714 10.062 1.612 0.1622 0.7458 0.3653 36296TIP3 H165462 11.666 10.022 1.539 1.0812 -0.0185 0.1628 36296TIP3 H265463 11.732 9.989 1.671 -1.1251 1.4593 1.7067 36297TIP3 OH265464 1.803 6.846 10.373 0.2928 -0.4143 0.1982 36297TIP3 H165465 1.715 6.867 10.402 0.6950 0.6777 0.6928 36297TIP3 H265466 1.859 6.911 10.416 1.4395 -1.5874 0.5343 36298TIP3 OH265467 1.805 5.666 0.563 -0.0556 -0.2214 -0.6119 36298TIP3 H165468 1.859 5.599 0.520 2.0617 1.2576 -0.4392 36298TIP3 H265469 1.776 5.624 0.644 -0.5523 -1.5991 -1.4547 36299TIP3 OH265470 5.152 9.929 9.821 0.0523 0.2612 -0.1860 36299TIP3 H165471 5.233 9.905 9.866 0.9434 1.7095 -0.9124 36299TIP3 H265472 5.181 9.980 9.745 -1.3917 -1.8031 -2.2844 36300TIP3 OH265473 7.688 7.192 4.457 -0.1327 -1.0431 -0.4552 36300TIP3 H165474 7.668 7.280 4.427 -0.3794 -0.7757 0.4753 36300TIP3 H265475 7.624 7.174 4.526 -1.0738 -2.5482 -1.6700 36301TIP3 OH265476 2.212 4.228 0.418 -0.0353 -0.4351 -0.0518 36301TIP3 H165477 2.145 4.214 0.351 -0.0284 -0.5756 -0.0298 36301TIP3 H265478 2.275 4.158 0.403 1.0702 0.7432 -1.2655 36302TIP3 OH265479 7.655 0.323 0.254 -0.3258 0.4103 0.2834 36302TIP3 H165480 7.560 0.315 0.238 -0.1351 1.2532 -1.5518 36302TIP3 H265481 7.691 0.239 0.225 -0.4417 0.3339 0.3577 36303TIP3 OH265482 9.845 9.155 10.864 0.6112 -0.2702 -0.1063 36303TIP3 H165483 9.826 9.224 10.928 -0.2866 -0.6128 0.0117 36303TIP3 H265484 9.765 9.146 10.814 1.0745 -0.5101 -0.8164 36304TIP3 OH265485 8.053 4.675 1.379 -0.7801 -0.1118 0.3811 36304TIP3 H165486 8.127 4.618 1.360 -0.5014 -1.3044 4.1765 36304TIP3 H265487 7.976 4.619 1.367 -0.7663 -0.1531 0.4819 36305TIP3 OH265488 9.067 4.019 11.767 -0.4405 0.3741 0.2168 36305TIP3 H165489 9.092 4.098 11.814 0.2383 0.4536 -0.2566 36305TIP3 H265490 9.015 4.050 11.693 1.8841 0.6497 -1.4077 36306TIP3 OH265491 3.895 3.671 3.398 0.7147 -0.0063 0.1969 36306TIP3 H165492 3.820 3.717 3.360 0.7022 -0.4332 -0.3127 36306TIP3 H265493 3.870 3.653 3.488 0.7499 1.0485 0.4364 36307TIP3 OH265494 3.677 3.042 3.041 -0.5726 -0.7099 -0.3879 36307TIP3 H165495 3.602 3.101 3.043 0.4209 0.5981 0.4823 36307TIP3 H265496 3.709 3.043 3.131 -0.7227 -2.8925 -0.2619 36308TIP3 OH265497 4.340 11.617 4.877 -0.5275 0.0290 0.1760 36308TIP3 H165498 4.420 11.667 4.862 -0.1172 -0.6876 -0.0883 36308TIP3 H265499 4.320 11.632 4.970 0.3948 -0.4583 0.4650 36309TIP3 OH265500 9.296 8.018 7.976 -0.2900 -0.3284 0.1038 36309TIP3 H165501 9.265 7.998 7.887 -0.5953 -1.2376 0.4009 36309TIP3 H265502 9.351 7.943 7.999 -0.2200 -0.0979 0.6784 36310TIP3 OH265503 0.811 0.632 4.743 0.1247 0.5608 -0.2595 36310TIP3 H165504 0.794 0.570 4.672 -0.2976 1.3837 -0.8914 36310TIP3 H265505 0.904 0.622 4.761 0.4236 0.8908 -1.4809 36311TIP3 OH265506 7.539 9.959 9.225 0.3722 -0.0930 -0.2335 36311TIP3 H165507 7.576 9.887 9.173 0.1825 -1.1449 1.0337 36311TIP3 H265508 7.615 10.008 9.256 0.6198 -0.8994 0.4756 36312TIP3 OH265509 4.324 10.133 9.424 0.2924 -0.5573 0.2512 36312TIP3 H165510 4.299 10.139 9.332 -0.3979 0.9271 0.4957 36312TIP3 H265511 4.251 10.174 9.471 1.1111 -0.3301 1.3697 36313TIP3 OH265512 6.181 8.329 3.691 0.0364 -0.2097 0.3763 36313TIP3 H165513 6.094 8.305 3.724 -0.8414 1.1239 -0.8497 36313TIP3 H265514 6.165 8.358 3.601 1.5908 1.0313 0.4573 36314TIP3 OH265515 3.313 10.397 10.358 0.0269 0.2844 0.5087 36314TIP3 H165516 3.336 10.388 10.265 2.0128 2.9517 0.6185 36314TIP3 H265517 3.394 10.376 10.404 -0.1686 1.5674 1.4666 36315TIP3 OH265518 3.572 7.066 12.695 -0.1077 0.7837 -0.2522 36315TIP3 H165519 3.496 7.012 12.715 0.6979 0.3229 1.8798 36315TIP3 H265520 3.551 7.152 12.732 -1.0910 1.8351 -3.0112 36316TIP3 OH265521 10.071 6.458 9.002 -0.1417 -0.4000 -0.5074 36316TIP3 H165522 10.084 6.460 8.907 0.0585 -2.4508 -0.5684 36316TIP3 H265523 10.160 6.449 9.038 0.0640 2.7633 0.0837 36317TIP3 OH265524 6.599 4.892 3.633 0.6361 -0.7391 1.2938 36317TIP3 H165525 6.690 4.922 3.635 1.1925 -2.1949 -0.2658 36317TIP3 H265526 6.552 4.957 3.685 2.1844 1.3628 0.2501 36318TIP3 OH265527 6.992 5.079 10.234 -0.4652 -0.4999 -0.1853 36318TIP3 H165528 6.909 5.044 10.201 -0.7613 -0.3000 0.3388 36318TIP3 H265529 6.982 5.078 10.329 0.3162 -0.9214 -0.0999 36319TIP3 OH265530 4.564 7.140 12.446 -0.2631 0.0746 -0.1476 36319TIP3 H165531 4.617 7.177 12.376 1.5055 -1.0004 0.5487 36319TIP3 H265532 4.541 7.053 12.416 -3.0253 1.0483 -1.0902 36320TIP3 OH265533 3.771 1.909 1.934 -0.3278 -0.0309 -0.9845 36320TIP3 H165534 3.715 1.865 1.997 0.1681 0.9847 0.2040 36320TIP3 H265535 3.714 1.927 1.859 -1.2003 -0.2827 -0.3913 36321TIP3 OH265536 11.700 10.285 0.446 -1.0209 -0.1245 0.5825 36321TIP3 H165537 11.652 10.365 0.465 -1.3919 0.3456 -1.9842 36321TIP3 H265538 11.642 10.215 0.477 -1.9223 0.5232 0.4079 36322TIP3 OH265539 8.883 10.581 3.495 0.1005 -0.4921 -0.3053 36322TIP3 H165540 8.876 10.599 3.589 -0.6697 0.0856 -0.4624 36322TIP3 H265541 8.940 10.650 3.462 -1.9177 1.0864 -0.7115 36323TIP3 OH265542 2.938 9.509 11.078 -0.0732 0.0520 0.4882 36323TIP3 H165543 2.955 9.604 11.079 -0.9723 0.2267 1.0392 36323TIP3 H265544 2.998 9.473 11.143 -0.5998 0.4249 1.1967 36324TIP3 OH265545 4.642 7.631 8.744 0.0744 -0.3569 0.1504 36324TIP3 H165546 4.689 7.574 8.683 0.5468 0.2670 -0.0821 36324TIP3 H265547 4.578 7.676 8.690 -1.7069 -2.1240 0.6750 36325TIP3 OH265548 0.703 2.297 11.589 -0.1044 0.0869 -0.2697 36325TIP3 H165549 0.775 2.294 11.653 0.0028 1.6706 -0.2823 36325TIP3 H265550 0.742 2.265 11.508 0.8508 1.6912 -0.4810 36326TIP3 OH265551 11.119 1.347 3.846 -0.6502 0.5486 0.0202 36326TIP3 H165552 11.149 1.433 3.818 1.1126 0.3687 1.2007 36326TIP3 H265553 11.192 1.288 3.826 -0.5010 -0.0796 2.1400 36327TIP3 OH265554 6.353 8.041 8.846 -0.2783 -0.4409 0.2249 36327TIP3 H165555 6.396 8.082 8.771 0.3858 0.1858 0.9257 36327TIP3 H265556 6.410 7.968 8.870 -0.9583 -1.1986 -0.4220 36328TIP3 OH265557 3.388 9.976 12.651 -0.1309 -0.1338 -0.0243 36328TIP3 H165558 3.367 10.029 12.727 0.3818 0.8744 -0.5615 36328TIP3 H265559 3.352 9.890 12.671 -1.0083 0.4155 0.8576 36329TIP3 OH265560 3.670 11.406 2.212 -0.2333 0.5167 0.5116 36329TIP3 H165561 3.742 11.345 2.202 2.0187 2.6769 2.2267 36329TIP3 H265562 3.615 11.367 2.280 0.2307 -0.3625 0.3911 36330TIP3 OH265563 9.489 0.118 10.566 0.6702 -0.1137 -0.6030 36330TIP3 H165564 9.474 0.026 10.546 1.0370 -1.0870 2.9466 36330TIP3 H265565 9.414 0.143 10.620 1.9532 0.8186 0.8212 36331TIP3 OH265566 2.033 6.679 10.299 -0.4402 -0.1483 0.0096 36331TIP3 H165567 1.952 6.723 10.323 -0.8563 -0.0252 -1.5075 36331TIP3 H265568 2.040 6.606 10.360 -3.0923 -1.7339 -1.4016 36332TIP3 OH265569 4.567 7.985 2.850 0.0025 0.1394 -0.2420 36332TIP3 H165570 4.570 8.060 2.910 -1.1854 -0.6559 0.8674 36332TIP3 H265571 4.650 7.989 2.803 0.5681 1.3444 0.7900 36333TIP3 OH265572 2.665 0.812 1.226 0.5165 0.2674 0.2966 36333TIP3 H165573 2.705 0.898 1.239 1.3344 -0.1101 0.3763 36333TIP3 H265574 2.639 0.785 1.314 -2.0358 1.4692 0.0033 36334TIP3 OH265575 8.212 9.971 11.053 0.2040 -0.3749 1.0222 36334TIP3 H165576 8.220 9.940 11.144 -0.0256 0.9877 1.5213 36334TIP3 H265577 8.118 9.983 11.040 0.1096 -1.7907 0.1550 36335TIP3 OH265578 8.370 4.080 0.319 -0.1437 -0.0457 0.1373 36335TIP3 H165579 8.452 4.042 0.350 0.9890 1.1264 -1.2640 36335TIP3 H265580 8.376 4.173 0.342 -0.9411 0.1201 -0.2688 36336TIP3 OH265581 5.037 1.211 11.621 -0.5097 -0.3024 0.6112 36336TIP3 H165582 5.124 1.201 11.584 -1.0982 -1.7135 -0.4861 36336TIP3 H265583 5.003 1.122 11.627 -0.9758 -0.0327 3.3627 36337TIP3 OH265584 0.098 11.190 3.370 0.7805 -0.3096 -0.3364 36337TIP3 H165585 0.089 11.172 3.276 -1.7193 -1.3019 0.0109 36337TIP3 H265586 0.016 11.233 3.394 0.5113 -1.8430 1.7648 36338TIP3 OH265587 1.990 0.796 9.477 -0.0807 -0.2701 -0.6692 36338TIP3 H165588 2.049 0.869 9.460 -0.4025 -0.1604 -1.3394 36338TIP3 H265589 1.993 0.742 9.398 -0.0558 -0.8384 -0.2864 36339TIP3 OH265590 5.098 6.420 4.619 0.0728 0.1169 -0.2153 36339TIP3 H165591 5.035 6.481 4.579 -0.6573 0.1974 1.0186 36339TIP3 H265592 5.182 6.463 4.607 -0.0938 0.0606 -1.8014 36340TIP3 OH265593 2.614 6.721 1.234 0.0844 0.5293 0.3002 36340TIP3 H165594 2.593 6.640 1.188 1.3342 -0.2389 1.0446 36340TIP3 H265595 2.695 6.751 1.194 0.7140 0.3239 1.3860 36341TIP3 OH265596 7.320 5.770 3.063 -0.5709 -0.6278 0.2817 36341TIP3 H165597 7.368 5.696 3.098 -0.5803 -0.1007 1.4591 36341TIP3 H265598 7.240 5.774 3.115 -0.1270 0.7746 0.9119 36342TIP3 OH265599 1.145 6.337 12.461 -0.0070 -0.3913 -0.0802 36342TIP3 H165600 1.176 6.395 12.392 1.8412 -2.2360 -0.9007 36342TIP3 H265601 1.061 6.303 12.427 0.3436 -0.4348 -0.9400 36343TIP3 OH265602 10.318 1.187 9.445 -0.1712 -0.1110 0.2615 36343TIP3 H165603 10.408 1.170 9.416 1.2125 3.2673 1.9779 36343TIP3 H265604 10.304 1.279 9.424 -2.1900 0.1831 2.5031 36344TIP3 OH265605 1.391 10.994 0.505 -0.3913 -0.1173 0.2062 36344TIP3 H165606 1.419 11.075 0.462 -0.3327 -0.8069 -1.1132 36344TIP3 H265607 1.399 10.927 0.437 0.5454 -1.4343 1.5625 36345TIP3 OH265608 2.055 11.434 1.847 0.2131 -0.3946 0.1414 36345TIP3 H165609 2.034 11.452 1.755 1.5269 -0.2695 -0.1478 36345TIP3 H265610 2.025 11.511 1.895 -0.4854 -0.4641 -0.1722 36346TIP3 OH265611 5.450 3.169 1.519 -0.0930 -0.1296 -0.0694 36346TIP3 H165612 5.497 3.198 1.441 -0.3949 -0.0280 -0.2153 36346TIP3 H265613 5.432 3.249 1.569 1.9392 -0.3797 1.1669 36347TIP3 OH265614 1.990 5.215 3.377 0.3807 -0.1860 0.1209 36347TIP3 H165615 1.952 5.286 3.428 -0.8458 -1.0874 0.5121 36347TIP3 H265616 2.079 5.206 3.410 0.8444 1.6789 -0.4954 36348TIP3 OH265617 9.951 10.421 1.569 0.1418 -0.2602 -0.5101 36348TIP3 H165618 9.903 10.350 1.525 1.3715 -1.3833 -0.1000 36348TIP3 H265619 9.955 10.491 1.504 -0.9696 -0.6026 -0.9789 36349TIP3 OH265620 1.469 3.699 9.563 -0.4162 -0.2725 0.6587 36349TIP3 H165621 1.427 3.783 9.583 -2.3997 -1.0248 -0.1775 36349TIP3 H265622 1.405 3.633 9.588 0.4665 -1.5064 -0.2197 36350TIP3 OH265623 5.573 1.019 9.368 -0.1846 0.6950 -0.1227 36350TIP3 H165624 5.629 1.080 9.416 1.5804 -1.0935 0.2516 36350TIP3 H265625 5.580 1.046 9.276 -0.9798 2.1717 0.2297 36351TIP3 OH265626 8.495 9.155 11.528 -0.3570 -0.0633 0.3382 36351TIP3 H165627 8.555 9.194 11.591 0.1450 1.2794 -0.9055 36351TIP3 H265628 8.495 9.216 11.454 -1.5089 -1.1907 -0.6423 36352TIP3 OH265629 9.826 5.924 8.258 0.6454 0.3919 -0.3727 36352TIP3 H165630 9.762 5.961 8.196 0.5381 0.4111 -0.2495 36352TIP3 H265631 9.796 5.835 8.273 0.6323 0.4108 -0.2910 36353TIP3 OH265632 4.499 7.897 9.646 0.2698 -0.3448 -0.3363 36353TIP3 H165633 4.589 7.893 9.677 0.7456 -0.4311 -1.6604 36353TIP3 H265634 4.479 7.807 9.619 -0.7562 -0.6644 1.3457 36354TIP3 OH265635 1.735 3.400 8.042 -0.7385 -0.6253 0.0917 36354TIP3 H165636 1.728 3.324 8.100 0.0948 0.4387 1.6384 36354TIP3 H265637 1.827 3.405 8.019 -0.4814 0.8155 1.3039 36355TIP3 OH265638 7.095 11.100 9.063 -0.8243 -0.1015 0.7662 36355TIP3 H165639 7.098 11.194 9.080 -0.0992 0.3972 -1.6279 36355TIP3 H265640 7.173 11.065 9.106 -1.0115 0.4061 1.5341 36356TIP3 OH265641 4.709 0.227 0.194 0.0218 -0.0739 -0.5463 36356TIP3 H165642 4.796 0.203 0.164 -0.0034 0.3246 -0.9501 36356TIP3 H265643 4.662 0.144 0.203 0.3590 -0.2674 -0.5793 36357TIP3 OH265644 6.970 8.328 3.133 0.6772 -0.0220 0.1043 36357TIP3 H165645 6.882 8.291 3.136 -0.7096 3.0408 0.5047 36357TIP3 H265646 6.979 8.377 3.214 2.0810 1.1814 -0.7236 36358TIP3 OH265647 11.380 2.581 0.708 0.1899 0.5103 0.0334 36358TIP3 H165648 11.321 2.528 0.762 -1.3847 -1.5402 -3.3238 36358TIP3 H265649 11.464 2.580 0.754 -0.8605 -1.5874 2.0750 36359TIP3 OH265650 10.675 3.830 2.579 1.0294 -0.5451 -0.5334 36359TIP3 H165651 10.707 3.821 2.669 1.5045 0.9030 -0.5410 36359TIP3 H265652 10.587 3.865 2.588 2.2156 2.7592 -0.6333 36360TIP3 OH265653 3.201 0.831 3.827 0.6026 0.6792 -0.0980 36360TIP3 H165654 3.208 0.920 3.794 0.1577 -0.4737 -3.8159 36360TIP3 H265655 3.111 0.804 3.805 1.0329 -0.9981 0.0401 36361TIP3 OH265656 3.363 7.181 12.483 -0.4337 0.5472 0.1254 36361TIP3 H165657 3.383 7.204 12.574 -0.1771 -1.2215 0.5635 36361TIP3 H265658 3.444 7.199 12.435 0.4019 -1.1542 0.8142 36362TIP3 OH265659 10.197 1.228 9.013 -0.2234 -0.0105 -0.2887 36362TIP3 H165660 10.243 1.245 8.931 0.2550 0.3545 0.0567 36362TIP3 H265661 10.179 1.314 9.050 -0.4035 -0.1744 0.0159 36363TIP3 OH265662 6.607 1.897 11.894 -0.2943 -0.1463 -0.0038 36363TIP3 H165663 6.642 1.962 11.955 -2.8016 0.3662 0.9947 36363TIP3 H265664 6.580 1.824 11.950 2.9664 -2.4484 -1.1341 36364TIP3 OH265665 8.624 5.406 0.698 0.2402 -0.3993 0.1126 36364TIP3 H165666 8.603 5.313 0.686 -0.0379 -0.2809 -0.3298 36364TIP3 H265667 8.662 5.410 0.786 0.8127 -1.0245 -0.0953 36365TIP3 OH265668 8.977 10.805 8.404 -0.2239 0.3987 -0.3369 36365TIP3 H165669 9.016 10.738 8.347 1.2539 -0.1151 1.1826 36365TIP3 H265670 8.902 10.837 8.355 2.2557 1.7205 -3.6678 36366TIP3 OH265671 2.269 9.734 2.428 -0.4508 -0.2877 0.5984 36366TIP3 H165672 2.207 9.673 2.388 -3.1895 1.3607 2.0277 36366TIP3 H265673 2.303 9.687 2.504 -1.7286 -0.4685 1.0858 36367TIP3 OH265674 4.656 9.855 1.203 0.5502 -0.1924 0.2010 36367TIP3 H165675 4.570 9.896 1.193 1.6452 2.0995 -0.5060 36367TIP3 H265676 4.718 9.927 1.190 2.6324 -2.1279 -1.2918 36368TIP3 OH265677 0.609 11.345 12.465 -0.6163 -0.2340 0.0779 36368TIP3 H165678 0.559 11.305 12.536 0.0521 -0.2802 0.5385 36368TIP3 H265679 0.603 11.282 12.394 0.6952 -1.3584 0.9038 36369TIP3 OH265680 5.684 1.136 2.258 -0.1570 0.4938 0.0520 36369TIP3 H165681 5.735 1.212 2.286 -0.7638 0.9766 -0.1188 36369TIP3 H265682 5.716 1.117 2.170 2.1685 -1.3900 1.1667 36370TIP3 OH265683 1.916 3.362 11.128 0.1100 -0.3053 -0.1697 36370TIP3 H165684 1.889 3.434 11.186 -0.1007 -0.7942 0.3443 36370TIP3 H265685 1.842 3.302 11.127 0.3343 -0.5820 -0.5009 36371TIP3 OH265686 1.064 6.455 3.437 0.1045 -0.0124 0.4048 36371TIP3 H165687 1.130 6.516 3.469 -1.4033 1.2428 1.1765 36371TIP3 H265688 1.046 6.484 3.347 -0.9378 1.0003 0.9203 36372TIP3 OH265689 8.115 0.124 11.089 0.1399 -0.1680 0.1971 36372TIP3 H165690 8.080 0.038 11.111 -2.5613 0.9943 0.8873 36372TIP3 H265691 8.150 0.157 11.171 1.1862 -0.5976 -0.0701 36373TIP3 OH265692 11.862 0.896 4.541 -0.0325 -0.1030 -0.2388 36373TIP3 H165693 11.931 0.948 4.582 -0.9717 -0.3553 1.8060 36373TIP3 H265694 11.789 0.958 4.529 -1.1343 -0.8181 2.1508 36374TIP3 OH265695 0.096 10.334 2.792 0.0491 0.4512 0.3552 36374TIP3 H165696 0.098 10.282 2.872 -0.2797 -0.0733 0.0357 36374TIP3 H265697 0.093 10.425 2.821 -2.3256 0.2497 1.0011 36375TIP3 OH265698 5.699 1.831 2.752 0.0404 0.3875 -0.0036 36375TIP3 H165699 5.740 1.849 2.836 -2.2729 0.6599 1.1714 36375TIP3 H265700 5.638 1.759 2.770 1.4903 -1.5099 -2.1397 36376TIP3 OH265701 1.372 0.913 8.393 -0.4285 0.0327 0.0627 36376TIP3 H165702 1.324 0.901 8.310 -0.2064 -0.3648 -0.0062 36376TIP3 H265703 1.455 0.868 8.379 -0.2002 0.3699 0.3354 36377TIP3 OH265704 6.847 2.913 12.417 0.9877 0.2337 -0.2922 36377TIP3 H165705 6.838 3.004 12.442 0.9384 0.4145 -0.9515 36377TIP3 H265706 6.921 2.881 12.469 0.0830 0.2271 1.0474 36378TIP3 OH265707 8.437 9.045 10.937 -0.4111 0.3008 -0.2294 36378TIP3 H165708 8.400 9.130 10.962 1.4947 1.4243 -0.9402 36378TIP3 H265709 8.415 9.036 10.844 0.2112 0.5000 -0.4004 36379TIP3 OH265710 6.326 6.856 11.193 -0.0441 -0.0004 0.2656 36379TIP3 H165711 6.325 6.887 11.103 -1.4240 2.4952 1.0371 36379TIP3 H265712 6.419 6.856 11.217 0.1319 2.4983 -0.1972 36380TIP3 OH265713 3.780 11.088 1.918 -0.0806 -0.0369 -0.2749 36380TIP3 H165714 3.818 11.001 1.907 0.7838 0.5743 -2.8326 36380TIP3 H265715 3.695 11.083 1.874 -0.1705 0.3123 -0.1450 36381TIP3 OH265716 4.487 2.799 0.952 1.2147 -0.3758 0.3303 36381TIP3 H165717 4.417 2.747 0.991 0.4019 -0.5774 -1.2908 36381TIP3 H265718 4.442 2.857 0.891 2.4776 -1.0929 -1.3708 36382TIP3 OH265719 5.678 2.905 11.519 -0.1249 0.3134 0.4853 36382TIP3 H165720 5.727 2.844 11.574 1.2412 1.0204 0.0975 36382TIP3 H265721 5.613 2.851 11.474 -0.0782 -0.5555 1.4448 36383TIP3 OH265722 11.808 1.095 11.214 0.2726 0.2157 0.6076 36383TIP3 H165723 11.816 1.084 11.309 0.9789 -1.0842 0.4171 36383TIP3 H265724 11.852 1.179 11.196 0.8698 0.0732 1.3353 36384TIP3 OH265725 1.674 6.341 0.240 -0.4526 -0.3290 -0.1381 36384TIP3 H165726 1.730 6.415 0.216 0.5227 -0.8334 0.5264 36384TIP3 H265727 1.678 6.338 0.335 -1.0305 -0.8246 -0.1264 36385TIP3 OH265728 5.451 10.446 9.034 -0.3953 0.0208 0.4280 36385TIP3 H165729 5.361 10.479 9.030 -0.1116 0.8604 0.7004 36385TIP3 H265730 5.442 10.351 9.026 -1.2273 0.1623 -0.5327 36386TIP3 OH265731 8.660 4.156 0.651 -0.1708 0.1756 0.2479 36386TIP3 H165732 8.686 4.087 0.712 4.1478 0.8770 -0.4836 36386TIP3 H265733 8.569 4.138 0.631 0.3203 -4.4204 1.2191 36387TIP3 OH265734 6.996 3.174 4.291 0.2197 -0.3486 0.0303 36387TIP3 H165735 7.021 3.266 4.291 2.5282 -0.9325 0.2854 36387TIP3 H265736 7.045 3.135 4.364 0.3837 -2.0470 -0.9274 36388TIP3 OH265737 6.563 8.906 2.800 -0.8377 0.0730 0.2224 36388TIP3 H165738 6.645 8.950 2.823 -1.0086 -0.0514 1.0842 36388TIP3 H265739 6.546 8.934 2.710 0.4654 -0.3757 -0.2052 36389TIP3 OH265740 5.442 3.649 9.719 0.0478 -0.1474 0.4089 36389TIP3 H165741 5.522 3.654 9.668 0.8669 2.2947 1.7339 36389TIP3 H265742 5.446 3.565 9.764 1.7450 -0.1741 0.2430 36390TIP3 OH265743 7.480 5.146 10.838 -0.2964 -0.0016 -0.3154 36390TIP3 H165744 7.550 5.163 10.774 0.9660 -1.9715 0.4472 36390TIP3 H265745 7.402 5.133 10.786 0.0160 1.5264 -1.2426 36391TIP3 OH265746 5.324 11.559 8.601 0.2240 0.5995 0.1173 36391TIP3 H165747 5.314 11.490 8.667 -2.5066 -0.2223 -1.0037 36391TIP3 H265748 5.365 11.515 8.526 -2.1190 -0.1194 -0.8461 36392TIP3 OH265749 1.699 1.663 9.881 -0.2898 0.3078 0.0259 36392TIP3 H165750 1.703 1.571 9.853 0.6226 0.0762 0.8687 36392TIP3 H265751 1.677 1.711 9.801 -0.9790 -0.6571 -0.3853 36393TIP3 OH265752 10.494 1.345 10.438 -0.4826 0.4156 -0.1565 36393TIP3 H165753 10.563 1.405 10.408 0.6203 -0.4395 0.5707 36393TIP3 H265754 10.455 1.312 10.357 -0.8445 1.7961 -0.5712 36394TIP3 OH265755 11.751 0.396 12.768 0.6929 0.5264 -0.3504 36394TIP3 H165756 11.732 0.356 12.683 -1.9107 0.2228 0.3012 36394TIP3 H265757 11.716 0.335 12.832 -1.2305 2.6726 0.7718 36395TIP3 OH265758 10.474 9.773 9.543 0.2098 0.1574 -0.2594 36395TIP3 H165759 10.505 9.690 9.577 0.8746 -0.0785 -1.3723 36395TIP3 H265760 10.495 9.837 9.611 0.0045 -0.5250 0.4574 36396TIP3 OH265761 8.374 10.462 2.271 0.1342 0.0297 0.1305 36396TIP3 H165762 8.408 10.535 2.323 1.4901 0.3485 -1.1290 36396TIP3 H265763 8.406 10.384 2.316 1.0772 0.2929 -0.0425 36397TIP3 OH265764 2.116 3.307 1.451 -0.3298 0.1843 -0.5227 36397TIP3 H165765 2.184 3.363 1.414 -0.9364 0.7889 -0.7468 36397TIP3 H265766 2.154 3.219 1.450 -0.2791 0.1847 -2.4946 36398TIP3 OH265767 6.225 0.376 4.615 0.4625 -0.0382 -0.3270 36398TIP3 H165768 6.207 0.456 4.664 -1.5179 -1.4999 1.5200 36398TIP3 H265769 6.256 0.314 4.681 -1.2275 -1.7331 -1.0245 36399TIP3 OH265770 8.050 10.553 2.162 -0.3456 0.3435 -0.0094 36399TIP3 H165771 8.131 10.563 2.112 -0.5509 0.6259 -0.2846 36399TIP3 H265772 8.067 10.601 2.243 0.5817 -1.4336 0.9095 36400TIP3 OH265773 7.969 11.773 3.755 0.2218 1.2755 -0.0010 36400TIP3 H165774 7.887 11.802 3.716 -0.6222 -0.3768 0.4836 36400TIP3 H265775 7.943 11.724 3.833 1.4384 -2.0479 -1.5281 36401TIP3 OH265776 11.171 7.287 12.292 -0.6874 -0.0012 -0.0247 36401TIP3 H165777 11.240 7.341 12.331 0.7614 -1.9191 0.1739 36401TIP3 H265778 11.162 7.212 12.350 -2.9098 0.1160 -0.1109 36402TIP3 OH265779 7.310 6.119 0.636 0.0950 -0.2737 -0.1987 36402TIP3 H165780 7.254 6.117 0.713 0.3719 -1.3292 -0.0125 36402TIP3 H265781 7.252 6.101 0.562 0.1849 -1.4538 0.0028 36403TIP3 OH265782 8.177 5.106 9.418 0.3771 0.7320 -0.2647 36403TIP3 H165783 8.195 5.035 9.480 -1.0412 0.5318 -0.0397 36403TIP3 H265784 8.132 5.063 9.345 -0.2861 1.3638 -0.2341 36404TIP3 OH265785 11.852 6.502 0.163 0.2456 0.0506 -0.0130 36404TIP3 H165786 11.833 6.517 0.256 -1.1198 2.3801 -0.5884 36404TIP3 H265787 11.862 6.590 0.126 0.8066 -0.8246 -2.0786 36405TIP3 OH265788 2.152 1.981 0.755 -0.8874 0.2089 0.1459 36405TIP3 H165789 2.075 2.004 0.703 0.4858 1.9899 -1.2363 36405TIP3 H265790 2.183 2.064 0.791 -0.2069 -0.6201 1.5866 36406TIP3 OH265791 7.389 1.278 11.239 0.0144 -0.6556 0.1318 36406TIP3 H165792 7.408 1.185 11.245 -0.9729 -0.8771 -0.1323 36406TIP3 H265793 7.377 1.306 11.330 1.2811 -0.5610 0.2919 36407TIP3 OH265794 1.410 8.854 1.971 -0.2243 -0.0582 -0.0342 36407TIP3 H165795 1.467 8.779 1.957 0.1854 0.3624 -0.6690 36407TIP3 H265796 1.426 8.880 2.062 0.3501 -0.1452 -0.1087 36408TIP3 OH265797 10.857 8.833 12.821 0.6385 0.0500 0.0886 36408TIP3 H165798 10.919 8.765 12.848 0.3458 -0.4512 -0.4750 36408TIP3 H265799 10.871 8.842 12.727 0.4762 0.5747 0.1132 36409TIP3 OH265800 8.497 7.233 0.810 -0.0582 -0.1405 0.4686 36409TIP3 H165801 8.435 7.175 0.853 -0.2013 -0.6656 -0.4284 36409TIP3 H265802 8.488 7.316 0.857 -0.8121 -0.4585 0.9043 36410TIP3 OH265803 9.374 4.066 11.656 -0.5137 0.4948 -0.1048 36410TIP3 H165804 9.393 4.117 11.734 -1.1341 0.1174 0.3033 36410TIP3 H265805 9.280 4.078 11.642 -0.6840 -0.6042 0.0523 36411TIP3 OH265806 10.374 0.048 9.445 -0.6533 -0.2232 -0.0945 36411TIP3 H165807 10.469 0.038 9.435 -0.2561 2.2299 0.6474 36411TIP3 H265808 10.340 0.047 9.355 0.2253 0.1270 -0.4387 36412TIP3 OH265809 1.632 2.089 10.954 0.1087 -0.0410 0.5123 36412TIP3 H165810 1.724 2.073 10.974 -0.0164 0.1650 1.2640 36412TIP3 H265811 1.629 2.094 10.859 0.7933 -0.5624 0.4560 36413TIP3 OH265812 1.425 3.633 11.816 0.4427 0.3020 0.4910 36413TIP3 H165813 1.481 3.699 11.775 -0.5471 1.1033 0.3883 36413TIP3 H265814 1.409 3.666 11.904 0.5576 -0.1755 0.6889 36414TIP3 OH265815 7.099 8.033 10.433 -0.5504 0.2130 -0.3969 36414TIP3 H165816 7.072 7.980 10.508 -0.7309 0.4230 -0.3147 36414TIP3 H265817 7.030 8.020 10.368 -1.4587 1.6528 0.2344 36415TIP3 OH265818 4.484 1.655 1.180 -0.0778 0.1035 0.1723 36415TIP3 H165819 4.537 1.589 1.224 -1.5847 -1.3311 -0.0606 36415TIP3 H265820 4.399 1.613 1.168 -0.4296 1.2902 -2.0007 36416TIP3 OH265821 6.266 4.031 2.214 0.1152 0.1164 -0.1436 36416TIP3 H165822 6.306 4.076 2.289 0.7897 2.2305 -1.6815 36416TIP3 H265823 6.295 4.082 2.138 0.0191 -2.3618 -1.9298 36417TIP3 OH265824 0.800 3.490 2.444 -0.2687 0.1741 0.5371 36417TIP3 H165825 0.852 3.432 2.388 0.6986 1.5404 -0.0196 36417TIP3 H265826 0.787 3.569 2.392 -5.0576 -0.8851 -0.4208 36418TIP3 OH265827 8.688 3.302 1.466 -0.1646 0.6019 -0.1985 36418TIP3 H165828 8.638 3.323 1.545 -1.8249 -2.5601 -0.2422 36418TIP3 H265829 8.638 3.341 1.395 -1.6967 -1.0052 -0.0701 36419TIP3 OH265830 5.507 9.067 10.297 -0.4001 0.2324 -0.1129 36419TIP3 H165831 5.441 9.135 10.314 -1.6972 -0.6996 -1.2082 36419TIP3 H265832 5.590 9.107 10.325 -0.8366 2.8964 -2.1857 36420TIP3 OH265833 8.023 6.042 11.210 0.0795 -0.2140 -0.0469 36420TIP3 H165834 8.118 6.051 11.210 0.1065 -0.3439 -1.0849 36420TIP3 H265835 7.993 6.105 11.145 -0.5198 -0.4157 0.0271 36421TIP3 OH265836 2.561 10.614 8.183 -0.2470 0.6164 -0.5117 36421TIP3 H165837 2.618 10.678 8.226 -0.2271 1.3468 -1.5971 36421TIP3 H265838 2.565 10.637 8.090 -2.7698 1.0788 -0.5680 36422TIP3 OH265839 7.757 5.471 3.055 0.1452 0.2965 0.9985 36422TIP3 H165840 7.776 5.550 3.006 -0.0628 -0.2291 0.0376 36422TIP3 H265841 7.668 5.448 3.029 0.7339 -1.0790 0.0579 36423TIP3 OH265842 10.017 1.328 9.578 -0.8394 0.0476 -0.6612 36423TIP3 H165843 9.985 1.394 9.639 0.8902 -0.2450 0.6280 36423TIP3 H265844 9.938 1.285 9.546 -1.8883 1.4562 -0.0654 36424TIP3 OH265845 10.741 9.800 10.641 0.1835 0.4397 -0.1681 36424TIP3 H165846 10.783 9.731 10.693 0.8675 0.8981 -0.0946 36424TIP3 H265847 10.698 9.753 10.570 0.0183 -0.1228 0.2916 36425TIP3 OH265848 7.697 7.004 11.172 0.3254 0.2681 0.2566 36425TIP3 H165849 7.607 6.985 11.145 0.4628 0.2537 -0.1848 36425TIP3 H265850 7.714 6.942 11.243 0.2839 -0.3189 -0.2390 36426TIP3 OH265851 3.598 8.638 9.308 0.4494 0.9507 0.1864 36426TIP3 H165852 3.610 8.631 9.213 -3.7771 -0.8172 -0.4774 36426TIP3 H265853 3.625 8.553 9.342 -1.2539 0.2565 -0.0600 36427TIP3 OH265854 2.886 8.620 9.876 -0.0358 0.2794 -0.4000 36427TIP3 H165855 2.961 8.678 9.889 -1.2175 1.7687 -0.0895 36427TIP3 H265856 2.826 8.670 9.822 0.5777 -2.1545 -3.6581 36428TIP3 OH265857 10.262 8.183 10.723 -0.0053 0.9013 -0.2337 36428TIP3 H165858 10.202 8.116 10.757 0.9711 0.6004 0.9495 36428TIP3 H265859 10.242 8.187 10.630 -3.8499 2.8006 0.4477 36429TIP3 OH265860 8.150 3.085 9.560 0.2881 0.0660 0.2069 36429TIP3 H165861 8.070 3.041 9.589 0.1184 0.2407 0.0122 36429TIP3 H265862 8.216 3.061 9.625 -0.4141 1.6063 1.5722 36430TIP3 OH265863 3.127 11.727 9.240 -0.4417 0.7707 -0.1309 36430TIP3 H165864 3.128 11.631 9.247 -0.0936 0.9044 2.1638 36430TIP3 H265865 3.087 11.744 9.155 0.0447 -1.4167 -0.8633 36431TIP3 OH265866 10.469 5.559 11.785 0.4694 -0.4719 -0.4544 36431TIP3 H165867 10.383 5.529 11.755 0.2113 1.3169 -1.6662 36431TIP3 H265868 10.492 5.631 11.725 3.0706 -1.2408 -0.5254 36432TIP3 OH265869 7.226 8.575 2.812 -0.0202 0.4404 -0.0627 36432TIP3 H165870 7.193 8.554 2.899 -0.7517 -0.2895 -0.5027 36432TIP3 H265871 7.296 8.639 2.827 0.7645 -0.6770 1.1501 36433TIP3 OH265872 1.477 5.619 0.783 -0.2734 0.4079 -0.7633 36433TIP3 H165873 1.565 5.588 0.804 0.2528 1.6547 -1.0079 36433TIP3 H265874 1.431 5.542 0.750 -0.5096 -1.1577 2.8512 36434TIP3 OH265875 10.982 2.771 10.635 -0.3118 -0.0719 0.3210 36434TIP3 H165876 10.907 2.756 10.578 1.0751 0.0378 -1.6548 36434TIP3 H265877 11.026 2.847 10.597 0.4625 0.2667 1.8149 36435TIP3 OH265878 8.634 0.889 10.363 -0.3105 0.1619 -0.2175 36435TIP3 H165879 8.554 0.882 10.310 0.3438 -1.1004 -1.1026 36435TIP3 H265880 8.704 0.895 10.298 0.5020 -1.2614 0.4873 36436TIP3 OH265881 9.057 7.065 0.369 -0.1679 -0.0566 0.0689 36436TIP3 H165882 9.113 7.125 0.319 0.1993 -1.6455 -1.5098 36436TIP3 H265883 8.994 7.123 0.412 -0.2418 1.4653 -1.9062 36437TIP3 OH265884 5.935 10.128 9.685 0.8264 0.1965 -0.0338 36437TIP3 H165885 5.976 10.129 9.772 0.8648 -0.3629 -0.0422 36437TIP3 H265886 5.886 10.045 9.683 2.1359 -0.5929 -1.1462 36438TIP3 OH265887 7.911 9.361 3.296 0.0518 0.5728 0.3017 36438TIP3 H165888 7.858 9.409 3.360 -1.2687 -0.6777 0.1963 36438TIP3 H265889 7.862 9.370 3.214 -1.2615 -2.4253 0.6439 36439TIP3 OH265890 1.837 4.886 3.485 -0.0867 0.0500 0.2647 36439TIP3 H165891 1.858 4.865 3.576 -1.9391 -0.6427 0.5825 36439TIP3 H265892 1.821 4.801 3.444 -0.7806 0.4348 -0.2863 36440TIP3 OH265893 7.452 7.994 11.521 -0.0846 0.4288 0.6452 36440TIP3 H165894 7.386 7.942 11.567 -0.6474 0.2063 -0.3945 36440TIP3 H265895 7.420 8.084 11.527 0.7606 0.6686 2.2234 36441TIP3 OH265896 7.558 5.999 9.960 -0.6077 -0.1719 -0.4190 36441TIP3 H165897 7.544 5.924 9.901 0.9690 0.0825 -1.1704 36441TIP3 H265898 7.577 6.072 9.901 -1.4716 0.6858 0.3381 36442TIP3 OH265899 8.212 3.925 10.612 0.0594 0.2793 -0.2038 36442TIP3 H165900 8.149 3.978 10.563 0.8650 1.4501 -0.0372 36442TIP3 H265901 8.285 3.914 10.552 0.4938 0.5915 0.2602 36443TIP3 OH265902 1.670 4.085 3.036 -0.3858 0.5115 -0.3486 36443TIP3 H165903 1.625 4.005 3.061 3.3396 -1.9359 -0.7310 36443TIP3 H265904 1.625 4.113 2.956 -3.1042 0.1344 0.9128 36444TIP3 OH265905 0.911 0.871 11.675 -0.2912 -0.4670 -0.0915 36444TIP3 H165906 0.874 0.869 11.764 -3.1100 1.9720 -1.0632 36444TIP3 H265907 0.912 0.963 11.651 1.9794 -0.9082 -2.0790 36445TIP3 OH265908 11.673 0.197 9.199 0.7839 0.1219 -0.1811 36445TIP3 H165909 11.589 0.180 9.241 1.0806 -0.0954 0.3324 36445TIP3 H265910 11.725 0.243 9.266 0.8466 0.8631 -0.7201 36446TIP3 OH265911 10.973 10.974 11.874 -0.4652 -0.5470 -0.0684 36446TIP3 H165912 10.942 11.063 11.857 -0.3235 -0.8309 -1.9805 36446TIP3 H265913 10.913 10.918 11.826 0.3756 -1.3931 -0.1640 36447TIP3 OH265914 9.255 6.995 8.510 -0.4932 -0.2103 -0.0189 36447TIP3 H165915 9.328 6.952 8.465 -2.4955 -3.4500 -0.5312 36447TIP3 H265916 9.218 7.054 8.444 0.3156 -0.1995 -0.4768 36448TIP3 OH265917 0.665 10.680 9.717 -0.2532 -0.6023 -0.2463 36448TIP3 H165918 0.679 10.729 9.636 -2.5017 1.4967 0.5365 36448TIP3 H265919 0.573 10.696 9.740 0.6574 0.1559 3.5141 36449TIP3 OH265920 10.495 5.234 11.631 0.5149 -0.9512 0.1034 36449TIP3 H165921 10.502 5.156 11.575 -3.0122 -1.6777 0.4196 36449TIP3 H265922 10.548 5.300 11.587 0.0141 -2.2632 -2.7291 36450TIP3 OH265923 6.035 0.271 1.907 -0.0077 0.4139 0.1389 36450TIP3 H165924 6.120 0.239 1.876 0.8127 2.3280 0.2770 36450TIP3 H265925 6.044 0.272 2.003 -0.5829 -0.3383 0.2125 36451TIP3 OH265926 8.184 5.106 12.538 -0.3024 -0.1503 0.0977 36451TIP3 H165927 8.125 5.091 12.464 -1.1034 0.1732 0.6632 36451TIP3 H265928 8.236 5.182 12.512 -1.0341 0.3708 0.1399 36452TIP3 OH265929 9.075 8.174 12.885 0.6700 -0.3069 -0.5137 36452TIP3 H165930 9.104 8.117 12.956 0.1027 -1.0617 -0.8628 36452TIP3 H265931 9.071 8.117 12.809 -0.6096 0.0046 -0.7182 36453TIP3 OH265932 11.494 3.372 1.398 -0.1499 -0.3305 -1.1878 36453TIP3 H165933 11.538 3.456 1.380 -0.0140 -0.2524 -0.5176 36453TIP3 H265934 11.527 3.313 1.330 0.3513 -0.0479 -1.1998 36454TIP3 OH265935 4.792 11.658 9.023 0.5852 -0.0621 -0.8921 36454TIP3 H165936 4.813 11.655 9.117 1.3101 1.2903 -0.9759 36454TIP3 H265937 4.752 11.574 9.004 -1.9829 0.5695 1.1838 36455TIP3 OH265938 -0.011 4.595 3.934 0.2677 0.7968 -0.2223 36455TIP3 H165939 -0.018 4.504 3.907 1.1448 0.6010 0.1600 36455TIP3 H265940 0.047 4.635 3.870 0.1006 1.0253 -0.2344 36456TIP3 OH265941 8.629 4.085 8.950 0.2656 0.3720 -0.1210 36456TIP3 H165942 8.555 4.029 8.970 2.1196 -2.5795 -0.8375 36456TIP3 H265943 8.650 4.065 8.859 -0.0772 3.7496 -1.0877 36457TIP3 OH265944 7.440 9.940 4.734 -0.4190 -0.4250 0.9080 36457TIP3 H165945 7.469 9.871 4.794 2.7493 0.4445 0.5503 36457TIP3 H265946 7.489 10.018 4.762 -0.3752 0.5020 -1.5354 36458TIP3 OH265947 7.338 6.417 1.170 0.1935 0.2774 -0.5031 36458TIP3 H165948 7.401 6.468 1.119 -1.0237 -1.8216 -4.6155 36458TIP3 H265949 7.362 6.326 1.153 -2.7478 -0.5651 -0.7905 36459TIP3 OH265950 7.290 5.089 11.213 0.2624 -0.0636 -0.3827 36459TIP3 H165951 7.369 5.143 11.218 0.5879 -0.4314 -1.4173 36459TIP3 H265952 7.296 5.031 11.289 -0.4961 1.8434 1.2542 36460TIP3 OH265953 5.758 10.538 2.180 0.1559 0.6179 0.0997 36460TIP3 H165954 5.780 10.449 2.208 -0.6924 1.1466 2.6650 36460TIP3 H265955 5.843 10.581 2.169 0.5989 -0.5991 -1.7420 36461TIP3 OH265956 11.110 2.695 0.335 0.3050 -0.6764 -0.5951 36461TIP3 H165957 11.136 2.771 0.285 3.0049 -0.1050 1.4721 36461TIP3 H265958 11.137 2.620 0.282 -0.3277 -0.2125 -1.6098 36462TIP3 OH265959 2.434 3.985 1.336 0.3630 -0.0171 0.8284 36462TIP3 H165960 2.397 3.962 1.421 -3.3368 2.0414 -0.0145 36462TIP3 H265961 2.504 4.046 1.356 -0.6579 0.6914 2.4314 36463TIP3 OH265962 10.028 7.893 10.429 -0.8646 -0.1777 0.3407 36463TIP3 H165963 9.937 7.913 10.406 -1.2046 -1.6142 0.3397 36463TIP3 H265964 10.067 7.866 10.346 -0.4674 0.3476 0.3598 36464TIP3 OH265965 1.895 5.369 1.516 -0.3047 -0.2576 0.7212 36464TIP3 H165966 1.981 5.355 1.558 0.4616 3.3285 0.6499 36464TIP3 H265967 1.916 5.390 1.425 -1.3513 -0.1685 0.4920 36465TIP3 OH265968 0.761 6.600 12.284 -0.5075 0.0639 0.2857 36465TIP3 H165969 0.731 6.665 12.349 -1.7568 -0.2199 0.0105 36465TIP3 H265970 0.857 6.607 12.287 -0.5734 0.9113 1.2900 36466TIP3 OH265971 11.480 6.692 2.129 0.3375 0.7176 0.4482 36466TIP3 H165972 11.547 6.635 2.092 0.3091 0.1569 1.2572 36466TIP3 H265973 11.408 6.689 2.066 0.8995 1.0125 -0.2265 36467TIP3 OH265974 11.078 10.162 10.269 -0.4746 -0.4993 -0.0203 36467TIP3 H165975 10.986 10.186 10.280 -0.8709 -1.4240 -1.1387 36467TIP3 H265976 11.105 10.208 10.190 -0.2164 -0.9120 -0.1724 36468TIP3 OH265977 8.420 3.632 2.504 0.4625 -0.0112 -0.3240 36468TIP3 H165978 8.395 3.724 2.508 3.3315 0.8150 1.4058 36468TIP3 H265979 8.366 3.590 2.571 0.4284 0.8022 0.1730 36469TIP3 OH265980 6.659 10.441 11.977 -0.0288 -0.3844 -0.0744 36469TIP3 H165981 6.587 10.461 11.918 1.0031 -1.2491 -1.7087 36469TIP3 H265982 6.618 10.424 12.061 -1.4491 2.2919 -0.1108 36470TIP3 OH265983 6.784 3.121 2.972 0.6477 0.4150 0.0436 36470TIP3 H165984 6.809 3.065 3.046 2.0855 -0.0820 -0.7734 36470TIP3 H265985 6.743 3.197 3.013 2.9583 0.9738 1.5294 36471TIP3 OH265986 4.525 9.754 9.768 -0.3044 -0.3000 -0.4312 36471TIP3 H165987 4.460 9.798 9.713 -0.3583 -0.4173 -0.4619 36471TIP3 H265988 4.503 9.781 9.857 1.0467 1.5580 -0.6005 36472TIP3 OH265989 6.923 6.996 10.171 -0.1822 0.7736 -0.0894 36472TIP3 H165990 7.009 7.003 10.214 1.0518 -1.2940 -2.0429 36472TIP3 H265991 6.929 7.057 10.098 -0.3499 0.5722 -0.2692 36473TIP3 OH265992 7.864 7.941 11.749 0.5379 -0.1640 -0.2618 36473TIP3 H165993 7.840 7.894 11.669 -0.7375 -1.1526 0.6585 36473TIP3 H265994 7.851 8.033 11.728 -0.9635 -0.4787 -0.8462 36474TIP3 OH265995 6.903 2.737 8.767 0.7017 0.2707 -0.4599 36474TIP3 H165996 6.869 2.655 8.731 1.5714 0.1263 -0.9755 36474TIP3 H265997 6.918 2.792 8.690 0.1982 0.8975 -0.1224 36475TIP3 OH265998 7.099 10.333 9.149 -0.3716 0.8708 -0.4989 36475TIP3 H165999 7.184 10.366 9.118 -0.1569 0.6497 -0.1433 36475TIP3 H266000 7.068 10.400 9.210 0.3585 0.1441 0.7169 36476TIP3 OH266001 4.431 11.549 2.416 0.6401 0.2442 -0.6415 36476TIP3 H166002 4.481 11.630 2.416 -1.6493 1.7456 -1.6142 36476TIP3 H266003 4.400 11.539 2.325 1.3531 -2.0707 -0.7082 36477TIP3 OH266004 11.050 6.440 0.566 -0.1692 0.2224 -0.7194 36477TIP3 H166005 11.089 6.358 0.597 -1.6965 -0.1675 0.2477 36477TIP3 H266006 11.001 6.473 0.642 -0.3125 1.5686 -1.3779 36478TIP3 OH266007 3.307 8.821 9.628 0.1524 -0.9798 -0.3697 36478TIP3 H166008 3.260 8.883 9.683 0.4538 -1.7001 0.7194 36478TIP3 H266009 3.289 8.851 9.539 1.5424 1.6435 0.1111 36479TIP3 OH266010 11.246 2.849 8.063 0.3390 0.0437 0.2643 36479TIP3 H166011 11.193 2.793 8.120 -0.2710 -0.6372 -0.9006 36479TIP3 H266012 11.241 2.936 8.102 -1.2573 -0.1084 0.4799 36480TIP3 OH266013 0.121 8.127 4.119 0.4962 0.1619 0.6471 36480TIP3 H166014 0.185 8.069 4.160 2.3685 1.2526 -0.5443 36480TIP3 H266015 0.156 8.215 4.133 0.6156 0.6566 -2.1526 36481TIP3 OH266016 11.056 3.034 9.636 0.1621 0.7318 0.4705 36481TIP3 H166017 10.965 3.017 9.610 0.1150 -1.1325 1.6356 36481TIP3 H266018 11.105 3.035 9.553 -0.5006 -1.3764 -0.0122 36482TIP3 OH266019 5.173 5.785 11.135 -0.8506 0.6712 0.1666 36482TIP3 H166020 5.099 5.833 11.172 -2.0337 0.8248 -2.1957 36482TIP3 H266021 5.205 5.841 11.065 1.7450 0.7135 1.2688 36483TIP3 OH266022 9.777 2.171 7.931 0.3948 -0.3901 0.1446 36483TIP3 H166023 9.853 2.135 7.977 -0.9245 -0.8183 2.1211 36483TIP3 H266024 9.702 2.131 7.975 -0.9944 0.0342 -1.7285 36484TIP3 OH266025 11.888 1.383 10.122 -0.0539 0.2489 0.0637 36484TIP3 H166026 11.968 1.430 10.144 0.4302 -1.1159 1.4161 36484TIP3 H266027 11.888 1.307 10.181 -1.5527 -0.6225 -0.9898 36485TIP3 OH266028 0.358 8.107 8.303 0.0151 -0.0026 0.0775 36485TIP3 H166029 0.382 8.174 8.366 3.2914 0.6897 -1.6885 36485TIP3 H266030 0.420 8.036 8.318 -1.3160 -1.2725 -0.2113 36486TIP3 OH266031 10.081 4.219 10.270 -0.0382 -0.3538 -0.3963 36486TIP3 H166032 10.107 4.274 10.344 1.3533 -1.1019 -0.2894 36486TIP3 H266033 10.035 4.146 10.309 0.8471 -0.8376 -0.2230 36487TIP3 OH266034 3.006 11.047 0.452 0.2281 0.1621 0.7517 36487TIP3 H166035 2.964 11.129 0.428 -1.8425 -0.5425 1.6895 36487TIP3 H266036 3.016 10.999 0.370 -0.8332 0.3667 0.4915 36488TIP3 OH266037 3.456 0.194 9.722 0.1134 0.3929 -0.0311 36488TIP3 H166038 3.380 0.145 9.752 0.6938 -0.4622 0.0906 36488TIP3 H266039 3.498 0.136 9.658 0.5967 0.9040 -0.1932 36489TIP3 OH266040 9.267 10.169 11.426 -0.3816 0.2561 0.1376 36489TIP3 H166041 9.325 10.194 11.497 0.4519 1.6426 -0.9794 36489TIP3 H266042 9.181 10.202 11.451 -0.5263 -0.9412 1.3411 36490TIP3 OH266043 6.320 3.357 10.523 0.1126 -0.3036 -0.1513 36490TIP3 H166044 6.319 3.263 10.538 1.1647 0.0816 3.5100 36490TIP3 H266045 6.229 3.380 10.503 -0.1959 -2.0490 -0.8792 36491TIP3 OH266046 10.185 6.201 2.540 0.5498 0.8422 0.2384 36491TIP3 H166047 10.156 6.193 2.450 1.8480 0.2023 -0.1510 36491TIP3 H266048 10.216 6.292 2.547 -1.2750 1.4826 0.6175 36492TIP3 OH266049 11.898 8.398 11.889 -0.4386 0.3552 -0.0626 36492TIP3 H166050 11.823 8.427 11.837 -0.7149 -1.9116 -1.0805 36492TIP3 H266051 11.919 8.311 11.854 1.7237 0.2856 1.2062 36493TIP3 OH266052 1.159 6.780 3.322 0.5765 -0.4754 0.3135 36493TIP3 H166053 1.197 6.864 3.348 1.5356 -1.0944 0.9765 36493TIP3 H266054 1.227 6.737 3.271 -0.7936 0.1442 -2.2218 36494TIP3 OH266055 4.084 11.006 9.513 -0.7647 0.1839 -0.9462 36494TIP3 H166056 4.147 11.050 9.569 0.5571 -1.1884 -1.2943 36494TIP3 H266057 4.067 10.922 9.556 0.4738 -1.0098 -2.6602 36495TIP3 OH266058 9.465 1.748 9.879 0.1821 -0.3377 -0.7771 36495TIP3 H166059 9.404 1.787 9.816 -1.5079 0.0101 0.9962 36495TIP3 H266060 9.528 1.817 9.898 0.4147 -0.2859 -1.6894 36496TIP3 OH266061 9.513 0.767 11.726 0.1887 -0.0505 0.1174 36496TIP3 H166062 9.422 0.785 11.704 0.4396 1.2361 0.0782 36496TIP3 H266063 9.557 0.761 11.641 0.5819 1.8302 0.1481 36497TIP3 OH266064 3.431 10.752 3.476 0.6445 -0.2417 0.2115 36497TIP3 H166065 3.465 10.703 3.551 1.0028 0.9884 0.8863 36497TIP3 H266066 3.508 10.785 3.431 0.4054 0.0725 0.0231 36498TIP3 OH266067 7.162 6.692 12.437 0.5225 0.3543 -0.5788 36498TIP3 H166068 7.202 6.746 12.505 0.6268 0.7187 -0.9282 36498TIP3 H266069 7.218 6.614 12.433 0.0067 -0.0800 0.3690 36499TIP3 OH266070 1.540 0.171 11.727 -0.2165 0.7574 0.1531 36499TIP3 H166071 1.508 0.165 11.637 2.1247 -0.4164 -0.6916 36499TIP3 H266072 1.485 0.111 11.776 -0.3490 -0.0117 -0.8946 36500TIP3 OH266073 5.416 6.876 0.499 0.1331 0.6638 0.2135 36500TIP3 H166074 5.487 6.938 0.483 0.7404 0.2011 1.0104 36500TIP3 H266075 5.440 6.834 0.582 -0.4478 -0.3721 -0.1246 36501TIP3 OH266076 0.955 2.168 4.306 -0.4106 0.3633 0.3664 36501TIP3 H166077 0.878 2.115 4.327 -0.4726 0.1379 -0.3989 36501TIP3 H266078 0.925 2.258 4.312 -0.3394 0.3275 1.5537 36502TIP3 OH266079 0.427 1.554 0.733 0.2110 -0.2109 -0.0717 36502TIP3 H166080 0.467 1.467 0.727 0.4647 -0.0068 -2.6841 36502TIP3 H266081 0.427 1.586 0.643 -0.5288 2.2255 0.7201 36503TIP3 OH266082 4.536 4.922 11.985 0.1618 -0.0597 0.3354 36503TIP3 H166083 4.572 4.953 12.069 1.3640 -0.3065 -0.0715 36503TIP3 H266084 4.606 4.937 11.922 -1.1431 1.2146 -0.8803 36504TIP3 OH266085 8.643 8.442 9.112 0.4188 -0.0822 0.1552 36504TIP3 H166086 8.583 8.505 9.152 -0.7529 -1.2777 0.3840 36504TIP3 H266087 8.586 8.368 9.088 1.5052 -0.4714 -1.3843 36505TIP3 OH266088 11.697 2.431 10.227 -0.2477 -0.1088 0.3805 36505TIP3 H166089 11.611 2.464 10.252 1.1086 2.1019 2.6058 36505TIP3 H266090 11.747 2.509 10.202 2.1452 -0.7217 2.6850 36506TIP3 OH266091 6.061 4.388 0.986 0.2055 0.2379 -0.4140 36506TIP3 H166092 6.024 4.405 0.900 1.7920 1.6519 -0.8730 36506TIP3 H266093 6.050 4.470 1.034 0.0746 -0.2698 0.4520 36507TIP3 OH266094 0.273 9.865 11.417 -0.2274 -0.0272 0.1100 36507TIP3 H166095 0.328 9.791 11.441 -1.1380 -0.6298 0.4297 36507TIP3 H266096 0.326 9.943 11.435 1.5909 -0.6073 -2.3045 36508TIP3 OH266097 2.030 4.399 0.265 -0.4454 -0.2287 0.2136 36508TIP3 H166098 1.968 4.422 0.334 0.1235 -1.3126 1.1138 36508TIP3 H266099 2.104 4.458 0.280 -0.3566 -0.4075 0.4894 36509TIP3 OH266100 3.770 1.095 11.166 0.1148 -0.0584 -0.4529 36509TIP3 H166101 3.708 1.055 11.105 -0.8827 0.2085 0.3708 36509TIP3 H266102 3.775 1.187 11.138 -1.0044 0.2669 0.3829 36510TIP3 OH266103 5.631 7.207 9.464 -0.4097 0.1281 -0.2359 36510TIP3 H166104 5.620 7.203 9.369 1.8813 -2.3222 -0.5054 36510TIP3 H266105 5.554 7.162 9.499 -0.5387 -0.2797 -1.0167 36511TIP3 OH266106 7.137 3.479 3.684 0.6658 -0.0373 -0.1328 36511TIP3 H166107 7.071 3.413 3.707 0.0285 1.1498 1.6982 36511TIP3 H266108 7.217 3.428 3.668 -0.1515 -1.3528 -0.2314 36512TIP3 OH266109 9.526 11.523 0.790 0.2394 0.2171 -0.1473 36512TIP3 H166110 9.610 11.545 0.748 0.8202 0.9468 1.3300 36512TIP3 H266111 9.464 11.585 0.752 0.7972 1.0098 0.2114 36513TIP3 OH266112 7.386 3.206 12.773 0.2243 -0.2914 -0.2192 36513TIP3 H166113 7.453 3.170 12.831 0.3160 0.6579 0.2905 36513TIP3 H266114 7.419 3.293 12.750 -0.5324 -0.0665 -0.4714 36514TIP3 OH266115 2.988 10.185 4.479 -0.3837 -0.4395 -0.2578 36514TIP3 H166116 2.967 10.254 4.541 -0.2467 0.4175 -1.1479 36514TIP3 H266117 3.083 10.176 4.483 0.1330 2.1726 -2.8851 36515TIP3 OH266118 7.078 11.595 8.356 0.2741 -0.7173 -0.1677 36515TIP3 H166119 7.063 11.661 8.424 2.6498 -0.2143 -0.0370 36515TIP3 H266120 7.041 11.633 8.277 0.3813 0.1659 0.1993 36516TIP3 OH266121 5.875 0.003 12.484 0.4783 -0.1357 0.2011 36516TIP3 H166122 5.952 0.011 12.541 -0.5821 0.0865 1.6728 36516TIP3 H266123 5.857 0.093 12.457 0.4771 -0.1274 0.2283 36517TIP3 OH266124 9.412 5.891 8.703 -0.2643 -0.3367 0.6214 36517TIP3 H166125 9.501 5.920 8.682 -0.0575 -0.4438 1.3278 36517TIP3 H266126 9.416 5.795 8.698 -1.1799 -0.3224 -2.6653 36518TIP3 OH266127 11.893 3.140 7.350 0.3031 -0.0144 0.4445 36518TIP3 H166128 11.952 3.065 7.359 0.4624 -0.1328 -1.2828 36518TIP3 H266129 11.820 3.119 7.409 0.1946 -1.7092 -0.2167 36519TIP3 OH266130 3.180 10.595 11.978 -0.0717 0.3412 0.4359 36519TIP3 H166131 3.256 10.538 11.987 -0.9366 -1.2262 -1.2760 36519TIP3 H266132 3.105 10.538 11.998 -0.9104 1.1574 -0.2820 36520TIP3 OH266133 5.177 0.300 1.598 -0.1702 -0.4454 -0.4651 36520TIP3 H166134 5.263 0.265 1.573 0.8721 1.5452 0.1050 36520TIP3 H266135 5.138 0.328 1.515 1.3024 1.8970 -0.4513 36521TIP3 OH266136 0.556 6.669 9.028 -0.2623 -0.1905 0.1080 36521TIP3 H166137 0.500 6.710 9.094 -0.8742 0.4217 -0.7682 36521TIP3 H266138 0.496 6.612 8.978 0.0005 0.0302 -0.4718 36522TIP3 OH266139 9.115 7.514 11.644 -0.4471 0.2204 -0.3546 36522TIP3 H166140 9.082 7.553 11.563 -0.2312 2.2638 0.4826 36522TIP3 H266141 9.183 7.453 11.615 0.1874 1.4966 -1.7023 36523TIP3 OH266142 3.917 9.351 0.718 0.3086 -0.3052 0.2340 36523TIP3 H166143 3.987 9.344 0.653 1.6379 0.3261 1.5247 36523TIP3 H266144 3.886 9.441 0.711 0.5873 -0.1791 0.5977 36524TIP3 OH266145 8.119 11.102 3.484 0.0099 0.4488 0.2916 36524TIP3 H166146 8.137 11.069 3.572 0.9001 -1.7893 -0.6441 36524TIP3 H266147 8.028 11.074 3.467 0.6187 -1.3215 -0.3334 36525TIP3 OH266148 1.092 5.705 8.643 0.5305 0.2684 0.3084 36525TIP3 H166149 1.099 5.797 8.666 2.8350 -0.1878 1.8864 36525TIP3 H266150 1.102 5.659 8.727 3.6184 -1.4166 -0.7976 36526TIP3 OH266151 8.217 4.821 10.405 0.0014 -0.5218 0.4372 36526TIP3 H166152 8.233 4.733 10.438 -2.4482 -0.9106 0.8341 36526TIP3 H266153 8.167 4.864 10.475 -2.5556 -0.2951 -1.3650 36527TIP3 OH266154 3.513 11.059 10.906 -0.1221 -0.0556 -0.4758 36527TIP3 H166155 3.600 11.090 10.932 0.1585 0.0359 -1.4953 36527TIP3 H266156 3.465 11.139 10.883 -0.2818 -0.1567 -0.4927 36528TIP3 OH266157 1.099 8.224 1.125 0.3422 -0.2852 0.1373 36528TIP3 H166158 1.060 8.159 1.183 2.2141 -0.9329 0.7379 36528TIP3 H266159 1.133 8.291 1.184 0.8115 -0.1293 -0.3040 36529TIP3 OH266160 10.084 4.704 2.241 -0.2488 -0.5816 -0.0399 36529TIP3 H166161 10.065 4.611 2.257 0.6309 -0.8967 -0.7439 36529TIP3 H266162 10.139 4.730 2.316 -1.5545 -0.2596 0.8406 36530TIP3 OH266163 1.760 1.374 12.692 0.0583 0.4942 0.1723 36530TIP3 H166164 1.817 1.399 12.765 -0.7854 -0.2047 1.0862 36530TIP3 H266165 1.805 1.409 12.614 1.2217 0.8204 0.9614 36531TIP3 OH266166 4.140 5.054 4.527 0.1864 -0.3803 0.1870 36531TIP3 H166167 4.114 4.969 4.493 0.1234 -0.9476 1.5692 36531TIP3 H266168 4.066 5.112 4.507 0.3138 -0.5819 -0.9267 36532TIP3 OH266169 3.643 1.149 0.490 -0.0121 0.3609 0.1536 36532TIP3 H166170 3.704 1.211 0.532 -0.0202 0.3419 0.1941 36532TIP3 H266171 3.587 1.119 0.562 -2.7305 3.3775 -0.4641 36533TIP3 OH266172 11.273 10.466 2.802 0.1746 0.9486 0.3365 36533TIP3 H166173 11.352 10.419 2.827 -0.7565 -0.6755 0.3501 36533TIP3 H266174 11.267 10.539 2.864 0.5042 -0.1840 1.7421 36534TIP3 OH266175 9.820 4.145 2.893 0.7481 -0.2480 -0.7714 36534TIP3 H166176 9.753 4.183 2.835 -1.5040 -0.5580 1.4363 36534TIP3 H266177 9.868 4.221 2.927 -2.2261 0.7089 1.8496 36535TIP3 OH266178 11.396 4.305 9.943 -0.0904 0.8376 0.1721 36535TIP3 H166179 11.305 4.308 9.972 0.1455 1.7156 0.8599 36535TIP3 H266180 11.446 4.346 10.014 0.7913 0.7654 -0.3860 36536TIP3 OH266181 8.255 3.320 1.430 0.1980 0.0485 -0.1809 36536TIP3 H166182 8.325 3.386 1.431 0.9387 -0.6126 -2.2822 36536TIP3 H266183 8.215 3.330 1.343 -0.7838 -1.1487 0.1163 36537TIP3 OH266184 4.956 8.610 1.764 -0.1034 -0.2513 -0.1969 36537TIP3 H166185 5.046 8.580 1.774 -0.2020 -0.3955 0.2576 36537TIP3 H266186 4.960 8.676 1.695 0.2208 -0.8363 -0.7480 36538TIP3 OH266187 8.801 10.334 1.619 -0.2285 0.3832 0.2088 36538TIP3 H166188 8.716 10.317 1.578 -0.2247 -0.8463 0.6722 36538TIP3 H266189 8.862 10.341 1.546 -0.6030 0.5382 -0.0937 36539TIP3 OH266190 11.645 8.887 12.388 0.1261 0.5678 -0.1257 36539TIP3 H166191 11.685 8.930 12.463 -1.5918 3.3192 -0.6394 36539TIP3 H266192 11.557 8.865 12.416 0.6293 -1.7910 -0.2355 36540TIP3 OH266193 8.470 9.004 9.067 0.4369 -0.4299 -0.1984 36540TIP3 H166194 8.375 9.006 9.074 0.4165 2.1387 -0.0086 36540TIP3 H266195 8.501 9.032 9.154 1.1930 1.9017 -1.1360 36541TIP3 OH266196 6.247 11.178 7.965 0.5733 -0.0052 0.1488 36541TIP3 H166197 6.176 11.115 7.967 -0.7809 1.4762 2.2239 36541TIP3 H266198 6.222 11.241 7.898 1.1936 -0.7898 -0.8566 36542TIP3 OH266199 1.804 10.548 3.180 -0.1158 -0.4285 0.3605 36542TIP3 H166200 1.871 10.615 3.167 -1.0063 0.7554 1.5843 36542TIP3 H266201 1.853 10.468 3.202 0.9499 -0.1314 -0.8299 36543TIP3 OH266202 10.804 1.530 9.533 0.0647 -0.0989 -0.4084 36543TIP3 H166203 10.797 1.610 9.584 -0.7133 -0.0908 -0.5174 36543TIP3 H266204 10.714 1.508 9.510 0.3041 -0.7774 -0.7321 36544TIP3 OH266205 5.086 6.288 1.800 -0.4240 0.4768 -0.1669 36544TIP3 H166206 4.992 6.283 1.781 -0.8152 0.0643 1.6350 36544TIP3 H266207 5.110 6.199 1.826 -0.0538 1.0137 1.4475 36545TIP3 OH266208 7.629 4.851 10.963 0.3012 0.2903 -0.0515 36545TIP3 H166209 7.720 4.822 10.965 -0.0633 -0.8664 0.3511 36545TIP3 H266210 7.614 4.874 10.871 0.9174 0.2323 -0.1735 36546TIP3 OH266211 10.837 2.139 11.063 0.0683 0.1423 1.1227 36546TIP3 H166212 10.927 2.132 11.031 0.2467 0.2874 1.5852 36546TIP3 H266213 10.829 2.071 11.130 -0.6606 -0.9302 -0.0131 36547TIP3 OH266214 4.742 1.240 9.675 -0.6189 0.5990 0.1287 36547TIP3 H166215 4.815 1.271 9.621 -0.2435 0.5624 0.6042 36547TIP3 H266216 4.762 1.272 9.763 -0.4074 -0.6617 0.5687 36548TIP3 OH266217 3.605 5.491 2.015 -0.3112 -0.3201 -0.1173 36548TIP3 H166218 3.629 5.498 2.108 -2.7541 0.3121 0.5607 36548TIP3 H266219 3.509 5.496 2.016 -0.5111 -2.2270 -2.5327 36549TIP3 OH266220 9.281 5.148 12.470 -0.3733 0.1597 0.1450 36549TIP3 H166221 9.195 5.112 12.449 0.3720 -0.4545 -2.2485 36549TIP3 H266222 9.299 5.209 12.398 1.0907 0.4190 0.7065 36550TIP3 OH266223 4.775 3.966 8.696 0.6538 0.2938 0.0465 36550TIP3 H166224 4.788 4.061 8.706 -0.8528 0.7163 -1.4546 36550TIP3 H266225 4.692 3.949 8.740 2.3969 -0.9925 3.1239 36551TIP3 OH266226 10.879 1.603 8.136 -0.0699 0.0417 0.0338 36551TIP3 H166227 10.865 1.693 8.105 -0.2540 0.1684 0.4818 36551TIP3 H266228 10.933 1.563 8.068 1.0755 0.8631 0.4311 36552TIP3 OH266229 1.612 2.576 9.741 0.4462 0.3345 -0.6772 36552TIP3 H166230 1.578 2.511 9.680 1.2578 1.3657 -2.2885 36552TIP3 H266231 1.665 2.635 9.687 1.1712 1.3158 1.0218 36553TIP3 OH266232 7.672 10.197 2.252 0.5537 0.1531 0.4631 36553TIP3 H166233 7.712 10.168 2.170 -1.7639 2.7152 -1.7830 36553TIP3 H266234 7.595 10.141 2.262 0.5916 0.1346 0.6557 36554TIP3 OH266235 2.563 2.072 3.457 -0.5761 -0.0798 -0.0830 36554TIP3 H166236 2.603 2.142 3.405 -1.3017 0.0363 -0.5019 36554TIP3 H266237 2.631 2.047 3.519 -0.3334 1.0706 0.1476 36555TIP3 OH266238 8.660 9.436 10.527 -0.3790 -0.6009 0.0570 36555TIP3 H166239 8.646 9.529 10.511 -0.9078 -0.5567 0.7352 36555TIP3 H266240 8.580 9.394 10.496 -1.4228 -0.5163 2.4374 36556TIP3 OH266241 10.507 10.298 8.917 -0.3192 -0.0963 0.1048 36556TIP3 H166242 10.578 10.235 8.908 -0.0402 0.2909 -0.5108 36556TIP3 H266243 10.522 10.361 8.846 -1.2884 -0.0188 -0.0500 36557TIP3 OH266244 4.409 11.292 8.922 0.4918 0.4721 -0.1873 36557TIP3 H166245 4.366 11.354 8.981 0.0664 1.1081 -1.1389 36557TIP3 H266246 4.354 11.214 8.924 0.8899 0.2142 0.8252 36558TIP3 OH266247 3.457 0.924 8.672 -0.0277 0.0685 -0.4649 36558TIP3 H166248 3.481 0.930 8.579 -1.1366 2.3102 -0.6778 36558TIP3 H266249 3.362 0.925 8.672 -0.1129 -2.0383 0.6684 36559TIP3 OH266250 6.303 9.978 8.880 -0.0483 -0.2427 -0.1389 36559TIP3 H166251 6.376 9.969 8.942 -0.8898 0.7908 1.0459 36559TIP3 H266252 6.345 10.001 8.797 1.0124 -0.2363 0.3856 36560TIP3 OH266253 2.679 11.531 0.812 -0.0213 -0.1956 -0.2395 36560TIP3 H166254 2.752 11.519 0.751 1.2458 1.3867 0.8779 36560TIP3 H266255 2.672 11.626 0.821 -0.7281 -0.3831 1.4351 36561TIP3 OH266256 8.138 7.581 9.531 -0.2272 0.3371 0.1553 36561TIP3 H166257 8.084 7.505 9.507 -0.5184 0.4736 0.3780 36561TIP3 H266258 8.127 7.589 9.626 1.4919 -0.6436 0.4641 36562TIP3 OH266259 2.459 9.069 4.434 0.4704 0.1055 -0.3617 36562TIP3 H166260 2.431 9.025 4.515 0.5368 0.1509 -0.3131 36562TIP3 H266261 2.492 9.154 4.464 0.8044 -0.0097 -0.4011 36563TIP3 OH266262 11.014 1.486 12.478 -0.0542 0.0063 0.6834 36563TIP3 H166263 10.926 1.448 12.473 0.1922 -0.7648 1.8663 36563TIP3 H266264 11.000 1.574 12.513 -0.3439 -0.1397 0.9328 36564TIP3 OH266265 2.587 11.601 4.281 0.1353 -0.4701 -0.1350 36564TIP3 H166266 2.572 11.566 4.193 1.5860 -2.4434 0.3277 36564TIP3 H266267 2.500 11.630 4.311 -0.9918 -2.6702 -1.0470 36565TIP3 OH266268 11.772 8.138 11.785 0.0548 -0.2750 0.5622 36565TIP3 H166269 11.779 8.053 11.828 0.5961 -1.2130 -1.2700 36565TIP3 H266270 11.833 8.133 11.711 -1.5318 0.8511 -0.9140 36566TIP3 OH266271 0.402 2.461 2.775 -0.1162 -0.4417 -0.2550 36566TIP3 H166272 0.422 2.553 2.791 1.9198 -0.1616 -3.4717 36566TIP3 H266273 0.432 2.415 2.854 -0.4397 1.5324 1.0716 36567TIP3 OH266274 9.796 0.630 12.625 0.0180 0.2073 -0.0531 36567TIP3 H166275 9.803 0.560 12.690 -1.9819 1.1791 1.2869 36567TIP3 H266276 9.884 0.667 12.619 0.9325 -1.8576 -0.2032 36568TIP3 OH266277 3.859 1.240 1.767 0.0400 -0.1643 -0.0751 36568TIP3 H166278 3.919 1.193 1.824 -0.1637 1.3457 1.4713 36568TIP3 H266279 3.915 1.286 1.704 0.3801 -0.2874 0.1411 36569TIP3 OH266280 0.123 2.569 12.360 0.0663 0.0782 0.2817 36569TIP3 H166281 0.128 2.486 12.311 0.3231 0.1849 0.1279 36569TIP3 H266282 0.058 2.621 12.312 0.8701 0.4752 -0.3861 36570TIP3 OH266283 9.145 8.527 3.155 0.5902 0.0510 0.5124 36570TIP3 H166284 9.180 8.516 3.067 -0.7741 -0.8268 0.0489 36570TIP3 H266285 9.218 8.505 3.213 0.9835 -1.1906 -0.4159 36571TIP3 OH266286 4.530 11.640 0.316 -0.6088 0.4037 0.0981 36571TIP3 H166287 4.545 11.548 0.295 -0.7857 0.0337 1.4872 36571TIP3 H266288 4.454 11.639 0.373 -0.3897 1.3807 0.4253 36572TIP3 OH266289 8.757 5.352 1.239 -0.2628 -1.0049 0.2563 36572TIP3 H166290 8.820 5.280 1.233 0.0889 -0.6848 0.0611 36572TIP3 H266291 8.672 5.309 1.247 -0.1483 -1.4452 -0.7614 36573TIP3 OH266292 11.112 3.455 1.295 0.0208 -0.1728 0.3742 36573TIP3 H166293 11.165 3.482 1.370 0.9106 0.0660 -0.3170 36573TIP3 H266294 11.146 3.368 1.272 0.6313 0.2878 -0.5237 36574TIP3 OH266295 9.131 2.990 9.123 0.1743 -0.6016 -0.1109 36574TIP3 H166296 9.085 3.031 9.049 1.0513 0.0947 -0.2855 36574TIP3 H266297 9.174 3.063 9.168 1.8982 -1.3315 -0.5145 36575TIP3 OH266298 8.173 6.296 2.576 0.6908 -0.2035 -0.5850 36575TIP3 H166299 8.246 6.357 2.579 1.9547 -1.6590 1.5514 36575TIP3 H266300 8.214 6.210 2.566 -0.6882 -1.0664 0.6854 36576TIP3 OH266301 0.013 1.561 8.917 0.7203 0.3172 -0.4752 36576TIP3 H166302 0.101 1.523 8.913 1.2897 1.6438 -1.4370 36576TIP3 H266303 0.025 1.644 8.963 -0.2906 -0.0910 0.5769 36577TIP3 OH266304 5.835 6.236 12.376 0.0556 1.0106 -0.0499 36577TIP3 H166305 5.839 6.163 12.438 0.4933 1.1682 0.1082 36577TIP3 H266306 5.802 6.197 12.295 -0.0940 0.7166 0.1521 36578TIP3 OH266307 9.517 11.223 9.984 -0.0033 -0.2038 0.1826 36578TIP3 H166308 9.548 11.158 9.921 -3.1447 -1.8855 0.1953 36578TIP3 H266309 9.441 11.264 9.942 -1.2822 -0.3122 2.2208 36579TIP3 OH266310 0.181 4.381 3.055 0.3402 0.6214 0.4700 36579TIP3 H166311 0.226 4.377 2.970 -0.2808 1.4980 0.0798 36579TIP3 H266312 0.239 4.335 3.115 0.6848 -0.2056 -0.4777 36580TIP3 OH266313 2.825 3.492 8.426 -0.0248 -0.4202 0.1672 36580TIP3 H166314 2.759 3.448 8.480 0.2131 -1.0070 -0.0170 36580TIP3 H266315 2.814 3.585 8.446 -1.4604 -0.4277 -0.4558 36581TIP3 OH266316 11.201 6.096 0.950 -0.0203 -0.5681 0.0699 36581TIP3 H166317 11.169 6.045 1.024 -2.2396 -0.2830 -0.6175 36581TIP3 H266318 11.170 6.048 0.873 0.8234 0.0160 -0.6561 36582TIP3 OH266319 9.923 9.955 8.179 0.2928 0.6215 0.2595 36582TIP3 H166320 9.858 9.934 8.111 0.9179 -0.0739 -0.1453 36582TIP3 H266321 9.923 10.050 8.183 -1.5749 0.6236 1.0854 36583TIP3 OH266322 0.183 6.076 12.485 0.4611 0.1690 -0.0159 36583TIP3 H166323 0.160 6.100 12.574 0.6023 0.3888 -0.0384 36583TIP3 H266324 0.274 6.047 12.490 0.7877 1.1186 -0.2552 36584TIP3 OH266325 1.358 5.285 10.722 -0.8404 -0.2805 -0.1445 36584TIP3 H166326 1.349 5.193 10.699 1.0858 -0.2856 -1.1096 36584TIP3 H266327 1.452 5.296 10.740 -0.8857 1.6663 -0.8676 36585TIP3 OH266328 10.495 10.704 3.844 0.3117 -0.0116 0.2424 36585TIP3 H166329 10.507 10.798 3.830 0.5540 -0.0765 0.0137 36585TIP3 H266330 10.414 10.698 3.895 0.3592 0.3283 0.3631 36586TIP3 OH266331 8.484 3.468 3.876 -0.0960 0.2996 0.2129 36586TIP3 H166332 8.467 3.495 3.786 -2.7715 0.0509 0.5581 36586TIP3 H266333 8.491 3.550 3.925 -0.7949 0.4402 0.0912 36587TIP3 OH266334 2.069 8.172 2.897 -0.1774 0.1948 -0.1652 36587TIP3 H166335 2.088 8.225 2.974 -1.0142 0.7394 -0.3203 36587TIP3 H266336 1.977 8.190 2.878 -0.2193 -0.6110 -0.7690 36588TIP3 OH266337 8.542 1.321 2.250 0.4380 0.1767 0.3350 36588TIP3 H166338 8.532 1.371 2.331 -1.8852 -0.7557 0.7043 36588TIP3 H266339 8.589 1.380 2.191 -2.2287 2.9681 0.6957 36589TIP3 OH266340 7.693 2.632 0.398 -0.1316 -0.1502 0.1874 36589TIP3 H166341 7.719 2.619 0.489 0.4525 0.6634 0.1512 36589TIP3 H266342 7.630 2.705 0.401 -1.5304 -1.3231 0.1365 36590TIP3 OH266343 5.391 8.621 3.573 0.2458 -0.2398 0.0708 36590TIP3 H166344 5.398 8.688 3.505 0.5401 -1.4351 -1.1067 36590TIP3 H266345 5.349 8.666 3.646 0.4670 1.2365 -0.6719 36591TIP3 OH266346 4.258 2.031 0.162 0.0613 -0.1545 -0.2238 36591TIP3 H166347 4.186 2.081 0.123 0.7311 0.8571 -0.2286 36591TIP3 H266348 4.311 2.097 0.208 0.7011 -0.9461 0.2138 36592TIP3 OH266349 0.594 0.146 11.588 -0.3883 -0.5072 -0.3728 36592TIP3 H166350 0.545 0.126 11.667 -2.0335 3.0866 -0.2658 36592TIP3 H266351 0.685 0.154 11.617 -0.4901 -2.2163 0.4908 36593TIP3 OH266352 2.488 11.102 3.910 0.3798 -0.3852 0.4943 36593TIP3 H166353 2.539 11.042 3.964 0.3523 -0.4498 0.4483 36593TIP3 H266354 2.497 11.068 3.821 -1.9356 -2.0229 0.7771 36594TIP3 OH266355 6.391 0.948 9.795 -0.2019 0.5129 -0.3336 36594TIP3 H166356 6.309 0.931 9.841 0.3853 -0.7621 0.2782 36594TIP3 H266357 6.374 0.918 9.705 -0.1712 -0.4419 -0.0258 36595TIP3 OH266358 10.183 2.598 9.589 0.1276 0.2176 -0.2866 36595TIP3 H166359 10.182 2.538 9.664 -2.9684 0.0715 -0.3325 36595TIP3 H266360 10.249 2.664 9.613 -0.0850 -0.3347 2.1308 36596TIP3 OH266361 3.682 8.409 12.326 -0.2627 -0.0934 0.3935 36596TIP3 H166362 3.617 8.457 12.377 -0.7815 -2.3591 2.0670 36596TIP3 H266363 3.637 8.329 12.298 0.8279 -0.1521 -1.3725 36597TIP3 OH266364 2.073 9.113 3.269 -0.4832 0.8049 0.7989 36597TIP3 H166365 1.991 9.114 3.319 -1.6788 -1.4078 -0.9581 36597TIP3 H266366 2.138 9.083 3.332 -1.5425 0.0940 1.5992 36598TIP3 OH266367 5.222 1.887 2.830 0.1544 -0.4869 -0.4213 36598TIP3 H166368 5.234 1.980 2.848 0.1574 -0.6324 0.4160 36598TIP3 H266369 5.191 1.851 2.914 -1.8292 -0.8909 -1.2842 36599TIP3 OH266370 7.684 4.213 0.639 0.3545 -0.3362 0.0613 36599TIP3 H166371 7.748 4.160 0.687 1.0077 1.1921 0.9310 36599TIP3 H266372 7.603 4.205 0.689 0.9532 1.0076 1.3256 36600TIP3 OH266373 1.959 2.330 10.917 -0.4842 -0.1561 -0.6081 36600TIP3 H166374 1.959 2.302 10.825 2.2210 1.5800 -1.2700 36600TIP3 H266375 1.896 2.402 10.920 0.9496 1.2272 -1.7162 36601TIP3 OH266376 0.506 5.486 4.111 0.5502 -0.2951 0.3723 36601TIP3 H166377 0.450 5.411 4.133 1.0669 -1.3808 -1.7700 36601TIP3 H266378 0.509 5.538 4.192 -3.0547 -0.4577 0.8056 36602TIP3 OH266379 10.184 0.453 8.873 0.2321 -0.5897 0.2025 36602TIP3 H166380 10.154 0.374 8.918 -2.5173 -0.1132 -0.5943 36602TIP3 H266381 10.253 0.488 8.930 -0.5392 -1.9601 2.1073 36603TIP3 OH266382 9.023 0.780 11.921 0.0020 0.7093 -0.3529 36603TIP3 H166383 9.117 0.800 11.918 -0.0929 1.1229 -0.6576 36603TIP3 H266384 8.980 0.865 11.909 -0.4132 0.3154 -1.7789 36604TIP3 OH266385 4.473 4.915 3.583 -0.0148 -0.2900 0.3066 36604TIP3 H166386 4.474 4.999 3.628 -0.3446 -1.0882 1.8980 36604TIP3 H266387 4.388 4.877 3.605 -0.6125 -0.3109 -1.8638 36605TIP3 OH266388 1.036 4.650 9.310 0.2987 0.4112 0.0142 36605TIP3 H166389 1.106 4.625 9.250 -0.1907 -1.4426 0.1289 36605TIP3 H266390 0.959 4.662 9.254 -0.2530 -1.7053 0.2339 36606TIP3 OH266391 1.028 7.915 9.935 0.1450 0.0276 -0.0045 36606TIP3 H166392 1.040 7.963 9.852 -0.7892 -4.3869 -3.0153 36606TIP3 H266393 1.085 7.839 9.927 -0.6721 -1.0363 3.0876 36607TIP3 OH266394 6.735 3.685 1.679 -0.2424 0.1226 0.1447 36607TIP3 H166395 6.808 3.625 1.663 -0.6989 -0.8474 1.4820 36607TIP3 H266396 6.754 3.723 1.765 -1.1154 0.1408 0.3345 36608TIP3 OH266397 3.317 0.456 3.141 -0.3802 0.4425 0.1912 36608TIP3 H166398 3.255 0.468 3.213 -0.8869 0.0787 -0.1829 36608TIP3 H266399 3.263 0.447 3.063 0.1104 -0.6848 -0.0382 36609TIP3 OH266400 9.136 2.024 12.434 0.2968 -0.1919 0.0767 36609TIP3 H166401 9.146 2.099 12.375 -1.8676 0.4420 0.4227 36609TIP3 H266402 9.096 1.956 12.380 2.3047 -1.1832 -0.2512 36610TIP3 OH266403 6.168 7.867 8.539 0.1059 0.1762 -0.3647 36610TIP3 H166404 6.221 7.945 8.529 0.5925 -0.2542 -1.2100 36610TIP3 H266405 6.197 7.808 8.469 0.1572 -0.9927 0.5992 36611TIP3 OH266406 3.638 7.718 0.768 -0.4312 -0.0516 0.6269 36611TIP3 H166407 3.577 7.659 0.812 -0.8683 1.2759 1.9223 36611TIP3 H266408 3.669 7.776 0.838 0.3589 0.9181 -0.4800 36612TIP3 OH266409 1.895 5.982 3.235 0.4369 0.4121 -0.5332 36612TIP3 H166410 1.820 5.929 3.208 0.0434 -0.8465 2.5951 36612TIP3 H266411 1.939 6.005 3.153 -2.1829 -0.5347 -2.3354 36613TIP3 OH266412 0.424 9.954 12.908 -0.5589 -0.3859 0.0879 36613TIP3 H166413 0.439 9.968 13.002 -1.4906 -1.1361 0.3625 36613TIP3 H266414 0.474 9.874 12.888 -1.8841 -1.3398 0.4058 36614TIP3 OH266415 9.961 3.053 2.410 0.2744 0.9985 -0.4999 36614TIP3 H166416 9.881 3.048 2.357 0.0066 1.2964 -0.1311 36614TIP3 H266417 10.031 3.068 2.347 0.1006 0.2611 -0.8748 36615TIP3 OH266418 7.581 1.695 12.687 -0.0490 -0.5041 0.0573 36615TIP3 H166419 7.631 1.644 12.624 -1.1978 0.9432 -2.1430 36615TIP3 H266420 7.616 1.784 12.680 -1.4806 0.0866 0.0276 36616TIP3 OH266421 1.286 1.483 0.733 0.6314 -0.0192 -0.1890 36616TIP3 H166422 1.241 1.566 0.721 3.2169 2.2068 3.6133 36616TIP3 H266423 1.252 1.448 0.815 1.9835 -0.9642 0.0078 36617TIP3 OH266424 7.653 3.350 3.825 0.4382 -0.0996 -0.3917 36617TIP3 H166425 7.590 3.281 3.808 -0.8375 0.0823 2.8091 36617TIP3 H266426 7.613 3.403 3.894 3.1999 1.2893 0.3213 36618TIP3 OH266427 9.756 7.435 0.237 -0.4750 0.0222 -0.1623 36618TIP3 H166428 9.739 7.348 0.201 0.8208 0.7098 -2.7341 36618TIP3 H266429 9.679 7.487 0.212 0.3512 0.4573 -2.0313 36619TIP3 OH266430 10.601 9.203 8.572 -0.6823 0.3981 -0.1462 36619TIP3 H166431 10.611 9.225 8.665 0.6522 0.3536 -0.2555 36619TIP3 H266432 10.590 9.108 8.572 0.4199 0.2625 -0.0911 36620TIP3 OH266433 1.532 2.320 11.264 0.2067 0.2507 0.0169 36620TIP3 H166434 1.501 2.235 11.232 -0.5856 0.7415 -0.5681 36620TIP3 H266435 1.512 2.381 11.193 2.3801 0.6485 -0.3186 36621TIP3 OH266436 10.434 2.311 3.616 -0.0805 0.4561 -0.6186 36621TIP3 H166437 10.494 2.384 3.604 0.7652 -0.4191 -1.9382 36621TIP3 H266438 10.371 2.319 3.544 -0.8207 0.6464 0.0310 36622TIP3 OH266439 9.982 8.786 4.986 0.0806 -1.0101 -0.3676 36622TIP3 H166440 9.982 8.844 4.910 -0.4852 -2.5262 -1.5668 36622TIP3 H266441 9.893 8.793 5.021 0.5150 0.1836 0.6158 36623TIP3 OH266442 2.762 1.441 12.706 -0.0501 0.4904 -0.4343 36623TIP3 H166443 2.704 1.517 12.715 -0.1183 0.4270 -0.3291 36623TIP3 H266444 2.752 1.394 12.789 0.0825 0.4296 -0.4534 36624TIP3 OH266445 9.417 0.997 4.231 0.1243 0.0102 0.3891 36624TIP3 H166446 9.402 1.090 4.213 0.7249 0.4898 2.1145 36624TIP3 H266447 9.408 0.990 4.326 0.1566 -1.6993 0.2965 36625TIP3 OH266448 10.065 3.889 1.244 0.3296 -0.5688 0.9487 36625TIP3 H166449 10.105 3.803 1.258 1.3536 -0.0463 1.3431 36625TIP3 H266450 10.068 3.903 1.150 1.0150 -0.5751 0.9688 36626TIP3 OH266451 7.594 7.067 9.101 0.3449 -0.0618 -0.1164 36626TIP3 H166452 7.672 7.118 9.079 0.0115 0.3946 -0.2587 36626TIP3 H266453 7.529 7.095 9.037 -0.2844 0.4040 0.7054 36627TIP3 OH266454 10.619 8.983 11.529 0.7289 0.4161 0.0579 36627TIP3 H166455 10.641 8.929 11.453 -1.5697 0.6673 -0.8511 36627TIP3 H266456 10.531 8.955 11.554 0.9781 1.1627 1.9117 36628TIP3 OH266457 1.873 0.682 3.238 0.5822 -0.2788 0.8090 36628TIP3 H166458 1.853 0.708 3.147 1.4830 -1.2814 0.3111 36628TIP3 H266459 1.871 0.764 3.287 0.1717 0.2914 -0.1320 36629TIP3 OH266460 4.018 8.701 10.267 0.1147 -0.0351 0.3689 36629TIP3 H166461 3.976 8.622 10.233 -0.5575 0.6276 -0.3606 36629TIP3 H266462 3.948 8.765 10.274 0.7729 0.7050 0.3206 36630TIP3 OH266463 1.171 9.451 0.279 0.1601 0.7865 1.0100 36630TIP3 H166464 1.151 9.453 0.186 0.2823 0.2778 0.9709 36630TIP3 H266465 1.235 9.521 0.292 -0.2528 1.2048 0.8101 36631TIP3 OH266466 2.970 5.244 1.074 -0.0521 -0.1038 -0.3101 36631TIP3 H166467 2.885 5.252 1.118 -0.1104 0.5736 -0.5358 36631TIP3 H266468 2.948 5.225 0.983 0.0707 -3.0044 0.1513 36632TIP3 OH266469 7.161 0.357 0.780 -0.6026 0.0472 0.4220 36632TIP3 H166470 7.239 0.369 0.726 -0.8575 0.0047 0.0416 36632TIP3 H266471 7.193 0.314 0.860 -0.2324 0.0671 0.2837 36633TIP3 OH266472 0.772 5.701 0.061 -1.0114 -0.3546 0.2880 36633TIP3 H166473 0.761 5.657 -0.024 0.0664 0.8016 -0.4893 36633TIP3 H266474 0.695 5.676 0.111 -1.8520 -0.7823 -1.1640 36634TIP3 OH266475 11.116 1.183 2.354 0.6503 0.3944 0.2933 36634TIP3 H166476 11.058 1.216 2.286 1.4166 0.3467 -0.4065 36634TIP3 H266477 11.191 1.148 2.306 1.4958 0.9276 1.1912 36635TIP3 OH266478 5.257 7.766 3.616 -0.3139 -0.0693 0.2946 36635TIP3 H166479 5.276 7.826 3.544 -1.2372 1.2543 1.1158 36635TIP3 H266480 5.215 7.821 3.682 -0.3985 -1.4617 1.4321 36636TIP3 OH266481 11.769 6.296 12.144 0.0258 0.0680 0.7255 36636TIP3 H166482 11.697 6.347 12.107 0.9068 1.9567 1.4893 36636TIP3 H266483 11.760 6.306 12.239 0.1452 -1.3562 0.9110 36637TIP3 OH266484 0.133 6.569 9.785 -0.3708 -0.1120 0.2788 36637TIP3 H166485 0.118 6.656 9.750 -0.0387 0.1963 0.8857 36637TIP3 H266486 0.107 6.510 9.714 2.4577 0.4937 -1.4029 36638TIP3 OH266487 8.643 1.241 9.159 0.0751 -0.1717 0.0889 36638TIP3 H166488 8.601 1.159 9.185 -0.3607 -0.0602 -0.2516 36638TIP3 H266489 8.623 1.302 9.230 -0.5140 -0.0640 -0.1632 36639TIP3 OH266490 1.092 8.540 1.775 -0.0713 -0.4122 0.6769 36639TIP3 H166491 1.144 8.619 1.793 -0.2858 0.6734 -2.7666 36639TIP3 H266492 1.006 8.558 1.812 0.7016 -0.3221 2.4993 36640TIP3 OH266493 3.644 0.706 11.997 0.8701 0.2513 0.8626 36640TIP3 H166494 3.645 0.626 12.051 0.2238 -0.1661 0.2742 36640TIP3 H266495 3.609 0.773 12.055 1.6574 0.1712 1.4461 36641TIP3 OH266496 8.890 4.040 4.458 -0.0664 0.0692 0.1549 36641TIP3 H166497 8.909 4.105 4.526 -0.8885 0.4215 0.0594 36641TIP3 H266498 8.822 3.985 4.496 2.4646 -2.4882 1.3219 36642TIP3 OH266499 9.213 5.796 1.279 -0.4334 -0.2737 0.0234 36642TIP3 H166500 9.260 5.755 1.206 -1.5549 0.2339 -1.0246 36642TIP3 H266501 9.187 5.724 1.335 1.3660 -0.5913 0.5252 36643TIP3 OH266502 9.063 6.492 0.020 0.4490 -0.5016 -0.2198 36643TIP3 H166503 9.124 6.495 0.093 1.7591 0.7290 -1.3145 36643TIP3 H266504 9.114 6.522 -0.056 -1.0098 -1.1977 -1.5361 36644TIP3 OH266505 6.420 8.360 2.360 0.2236 -0.0110 -0.2471 36644TIP3 H166506 6.456 8.422 2.297 0.6409 -0.2655 -0.2626 36644TIP3 H266507 6.429 8.275 2.318 2.0489 -0.3946 0.8064 36645TIP3 OH266508 6.445 6.718 9.103 0.0722 0.4324 -0.2268 36645TIP3 H166509 6.378 6.786 9.111 1.1236 1.4144 0.5717 36645TIP3 H266510 6.459 6.687 9.192 0.6860 0.2448 -0.3841 36646TIP3 OH266511 8.092 7.115 9.799 -0.0930 0.4035 0.3205 36646TIP3 H166512 8.096 7.033 9.750 1.6229 0.6989 -0.1159 36646TIP3 H266513 8.113 7.183 9.735 -1.8776 1.2650 0.5889 36647TIP3 OH266514 11.384 4.404 9.285 0.3301 -0.1642 1.3003 36647TIP3 H166515 11.477 4.411 9.265 0.4927 -0.0858 2.0434 36647TIP3 H266516 11.340 4.429 9.204 0.9442 1.4420 1.4247 36648TIP3 OH266517 9.167 1.208 11.276 -0.5379 0.1747 0.5627 36648TIP3 H166518 9.073 1.227 11.279 -0.2951 1.4017 1.0013 36648TIP3 H266519 9.199 1.262 11.203 -0.0283 0.5165 1.0360 36649TIP3 OH266520 10.046 7.663 9.220 0.2811 0.2969 0.3944 36649TIP3 H166521 10.019 7.752 9.197 0.1194 -0.3202 -2.0987 36649TIP3 H266522 9.989 7.607 9.167 -0.0385 -1.3519 2.3569 36650TIP3 OH266523 7.785 3.084 2.055 0.4019 -0.1265 -0.4035 36650TIP3 H166524 7.744 3.085 2.141 0.3369 -0.1227 -0.4340 36650TIP3 H266525 7.839 3.163 2.053 -1.3769 1.1455 -1.2136 36651TIP3 OH266526 4.227 11.674 10.277 0.2709 -0.2859 0.4302 36651TIP3 H166527 4.249 11.629 10.359 -0.0821 0.2604 0.8347 36651TIP3 H266528 4.133 11.691 10.283 -0.0244 -1.4150 -0.6842 36652TIP3 OH266529 10.290 3.460 9.729 -0.2073 -0.0195 0.1473 36652TIP3 H166530 10.340 3.400 9.784 -0.4376 0.2510 0.6586 36652TIP3 H266531 10.199 3.434 9.742 -0.3988 1.0434 1.1381 36653TIP3 OH266532 9.594 4.156 0.218 -0.2398 -0.1400 -0.2556 36653TIP3 H166533 9.596 4.067 0.184 0.9702 0.0397 -0.6931 36653TIP3 H266534 9.512 4.161 0.268 -0.3087 -1.4890 -0.2091 36654TIP3 OH266535 3.750 2.736 3.578 -0.4212 0.1663 -0.0759 36654TIP3 H166536 3.769 2.656 3.627 -0.6987 1.4557 2.3062 36654TIP3 H266537 3.769 2.807 3.639 -0.9781 1.9195 -1.8101 36655TIP3 OH266538 0.089 1.237 2.361 -0.0191 0.2186 0.0380 36655TIP3 H166539 0.059 1.285 2.439 -0.7619 -0.7376 0.3562 36655TIP3 H266540 0.027 1.165 2.352 0.4870 -0.0938 -1.0300 36656TIP3 OH266541 3.085 9.206 12.400 0.1251 -0.2931 -0.5997 36656TIP3 H166542 3.035 9.287 12.390 1.5592 0.6961 -0.0451 36656TIP3 H266543 3.064 9.177 12.489 -1.2889 -1.1917 -1.1961 36657TIP3 OH266544 7.715 4.347 0.384 0.4927 -0.8655 -0.2438 36657TIP3 H166545 7.735 4.337 0.477 -1.1885 0.8585 0.3625 36657TIP3 H266546 7.620 4.343 0.379 0.5467 -0.7311 -1.8667 36658TIP3 OH266547 9.636 6.341 3.131 0.2771 0.2671 0.0587 36658TIP3 H166548 9.662 6.382 3.213 0.1503 0.2742 0.0950 36658TIP3 H266549 9.599 6.257 3.156 -2.6936 1.5276 0.3146 36659TIP3 OH266550 4.272 1.309 2.278 0.7507 0.7399 0.2332 36659TIP3 H166551 4.285 1.326 2.371 0.4875 -0.0753 0.4299 36659TIP3 H266552 4.324 1.376 2.234 -0.2004 2.0081 0.9481 36660TIP3 OH266553 5.260 6.713 12.857 0.0463 -0.0055 -0.3012 36660TIP3 H166554 5.348 6.750 12.863 -0.4516 1.2199 -0.2003 36660TIP3 H266555 5.236 6.693 12.948 0.7820 -1.7588 -0.4700 36661TIP3 OH266556 6.284 1.822 2.268 0.7669 0.2198 0.0460 36661TIP3 H166557 6.233 1.742 2.274 0.7264 0.1505 -0.9670 36661TIP3 H266558 6.247 1.869 2.193 1.3768 0.7525 0.0623 36662TIP3 OH266559 10.809 4.566 9.812 0.3997 0.0827 0.1426 36662TIP3 H166560 10.903 4.549 9.806 0.3157 0.0168 -1.4977 36662TIP3 H266561 10.788 4.551 9.904 1.5153 -2.5899 0.0556 36663TIP3 OH266562 0.340 10.987 2.863 -0.3565 -0.7423 -0.2290 36663TIP3 H166563 0.396 10.916 2.831 -0.2310 -0.5555 -0.4276 36663TIP3 H266564 0.400 11.060 2.876 -0.1754 -1.1984 1.7315 36664TIP3 OH266565 7.755 0.301 1.553 0.0167 -0.1960 -0.0775 36664TIP3 H166566 7.767 0.247 1.475 -0.6015 -2.1109 1.0839 36664TIP3 H266567 7.669 0.276 1.586 -1.4420 3.3497 -0.8046 36665TIP3 OH266568 3.102 11.517 9.744 -0.7118 0.3087 -0.0738 36665TIP3 H166569 3.026 11.478 9.787 -0.3899 -0.1724 0.0746 36665TIP3 H266570 3.066 11.574 9.678 -1.2126 -0.7241 -0.7197 36666TIP3 OH266571 6.264 9.813 1.709 -0.0220 0.2076 -0.3426 36666TIP3 H166572 6.204 9.883 1.681 0.4180 0.9786 0.5797 36666TIP3 H266573 6.351 9.846 1.686 0.3491 0.8073 1.6721 36667TIP3 OH266574 0.152 7.935 0.560 -0.1909 0.4070 0.1282 36667TIP3 H166575 0.072 7.909 0.606 0.1330 -1.7937 -0.4479 36667TIP3 H266576 0.166 7.867 0.494 2.2533 0.6082 0.3334 36668TIP3 OH266577 1.301 0.605 11.727 -0.4736 -0.0577 0.2654 36668TIP3 H166578 1.339 0.628 11.812 -0.1697 0.4871 -0.0061 36668TIP3 H266579 1.296 0.689 11.681 -0.6860 -0.3440 -0.2303 36669TIP3 OH266580 0.609 0.300 1.398 0.0924 -0.1565 -0.1614 36669TIP3 H166581 0.655 0.334 1.321 1.1933 0.6264 0.8156 36669TIP3 H266582 0.678 0.259 1.451 -0.7035 -0.9659 0.2718 36670TIP3 OH266583 5.835 5.049 10.787 -0.4261 -0.0443 0.7183 36670TIP3 H166584 5.816 4.955 10.788 2.0443 -0.6238 1.7827 36670TIP3 H266585 5.829 5.074 10.695 -4.9052 -0.2458 0.7323 36671TIP3 OH266586 8.094 11.152 9.992 -0.1758 0.2844 -0.9871 36671TIP3 H166587 8.086 11.243 10.020 2.1202 0.9624 -2.2999 36671TIP3 H266588 8.061 11.101 10.066 0.5998 2.1162 0.7103 36672TIP3 OH266589 6.230 11.726 0.493 -0.6723 0.5569 0.1828 36672TIP3 H166590 6.306 11.685 0.534 -1.4820 0.5318 1.7449 36672TIP3 H266591 6.163 11.657 0.491 -0.3360 0.1978 -2.3177 36673TIP3 OH266592 4.209 0.828 12.785 -0.1363 0.5687 -0.1850 36673TIP3 H166593 4.198 0.761 12.718 -2.0476 0.5337 0.1197 36673TIP3 H266594 4.302 0.825 12.807 0.2321 -0.4373 -1.7553 36674TIP3 OH266595 5.412 7.435 2.136 -0.1669 0.0047 0.4724 36674TIP3 H166596 5.400 7.523 2.170 1.6205 0.5788 -0.2606 36674TIP3 H266597 5.363 7.379 2.197 -1.9671 1.5345 0.5189 36675TIP3 OH266598 5.423 2.787 1.824 0.0099 -0.3977 -0.3590 36675TIP3 H166599 5.501 2.766 1.773 -0.6896 -1.2316 -1.1082 36675TIP3 H266600 5.376 2.851 1.772 0.4119 0.4658 0.3143 36676TIP3 OH266601 5.277 10.222 4.094 -0.5352 -0.3572 -0.7342 36676TIP3 H166602 5.239 10.181 4.172 -0.0549 -2.0607 -1.3580 36676TIP3 H266603 5.202 10.246 4.040 -0.8770 0.9299 0.2752 36677TIP3 OH266604 4.695 10.045 3.353 -0.4005 0.3345 0.8268 36677TIP3 H166605 4.676 9.952 3.353 -0.4987 0.3235 2.4448 36677TIP3 H266606 4.668 10.076 3.267 -1.1270 -0.9767 0.5667 36678TIP3 OH266607 9.116 3.523 4.369 0.0691 -0.2484 0.4526 36678TIP3 H166608 9.112 3.451 4.305 -4.0552 1.1005 -1.0913 36678TIP3 H266609 9.136 3.600 4.316 -2.7227 0.7826 0.7459 36679TIP3 OH266610 10.110 6.578 12.178 -0.5196 -0.2485 0.2377 36679TIP3 H166611 10.129 6.666 12.144 0.7184 -0.8116 -0.6243 36679TIP3 H266612 10.088 6.592 12.270 4.9886 0.6226 1.8285 36680TIP3 OH266613 6.337 8.059 9.120 -0.4659 0.1094 0.1674 36680TIP3 H166614 6.326 8.066 9.025 -1.2547 -1.0846 0.1490 36680TIP3 H266615 6.431 8.064 9.135 -0.2975 -0.3205 -0.7321 36681TIP3 OH266616 5.717 4.087 11.543 0.0275 0.3485 0.0636 36681TIP3 H166617 5.713 4.088 11.447 -1.6088 1.4564 0.1206 36681TIP3 H266618 5.742 3.997 11.565 -1.0964 -0.3425 -1.3625 36682TIP3 OH266619 0.954 8.636 11.703 -0.0070 0.1569 0.2238 36682TIP3 H166620 0.913 8.602 11.623 0.5324 0.3638 -0.1415 36682TIP3 H266621 1.042 8.662 11.676 0.5916 -0.8282 1.1208 36683TIP3 OH266622 7.311 1.947 12.407 0.3249 0.2677 0.0789 36683TIP3 H166623 7.334 1.866 12.451 -0.0667 -0.6229 -1.2750 36683TIP3 H266624 7.217 1.938 12.388 0.2420 1.1017 0.0564 36684TIP3 OH266625 3.752 6.584 8.774 -0.8772 0.4389 0.2979 36684TIP3 H166626 3.708 6.669 8.772 -2.2779 -0.2667 -0.0199 36684TIP3 H266627 3.691 6.524 8.732 0.1431 -0.7141 0.3955 36685TIP3 OH266628 5.865 11.260 3.352 -0.5969 0.0665 0.2962 36685TIP3 H166629 5.893 11.179 3.309 0.8723 2.1258 -3.0184 36685TIP3 H266630 5.788 11.287 3.302 -0.7254 1.0022 0.9896 36686TIP3 OH266631 2.231 3.675 9.989 0.2110 -0.2424 0.1114 36686TIP3 H166632 2.143 3.641 10.008 -0.1177 0.7573 0.4725 36686TIP3 H266633 2.250 3.733 10.063 1.4339 -0.9178 0.3318 36687TIP3 OH266634 4.784 2.940 12.410 -0.3841 0.3038 0.1170 36687TIP3 H166635 4.846 3.011 12.428 2.9003 -1.1048 -3.9176 36687TIP3 H266636 4.814 2.867 12.464 -1.3619 0.7887 1.3755 36688TIP3 OH266637 8.230 7.681 3.156 -0.6345 -0.9074 0.2748 36688TIP3 H166638 8.206 7.754 3.098 -1.7216 0.0260 1.7996 36688TIP3 H266639 8.240 7.606 3.098 2.8359 0.8462 -1.7031 36689TIP3 OH266640 11.270 7.330 9.107 -0.1690 0.2715 -0.0885 36689TIP3 H166641 11.219 7.282 9.041 1.4856 -2.8442 0.6778 36689TIP3 H266642 11.244 7.289 9.190 -0.7460 2.7517 1.0251 36690TIP3 OH266643 3.546 5.771 9.735 -0.6950 0.2640 0.0383 36690TIP3 H166644 3.489 5.754 9.660 -0.9886 0.7211 0.1597 36690TIP3 H266645 3.536 5.864 9.753 0.3887 0.4464 -0.1852 36691TIP3 OH266646 0.766 0.839 9.928 -0.0029 -0.3139 0.3983 36691TIP3 H166647 0.857 0.862 9.947 -0.0505 -0.6190 1.0012 36691TIP3 H266648 0.758 0.853 9.833 -0.5401 3.8502 0.8888 36692TIP3 OH266649 9.223 3.440 11.713 -0.5115 0.1116 0.0746 36692TIP3 H166650 9.282 3.478 11.778 -0.5839 -1.4349 1.0863 36692TIP3 H266651 9.264 3.461 11.629 1.8259 -1.3819 0.7480 36693TIP3 OH266652 2.460 2.530 11.712 0.0619 0.3804 -0.1422 36693TIP3 H166653 2.386 2.494 11.762 1.7403 -3.4696 -0.0676 36693TIP3 H266654 2.438 2.511 11.621 0.6856 -0.3739 -0.1508 36694TIP3 OH266655 5.813 4.086 1.190 -0.2894 -0.2349 -0.1482 36694TIP3 H166656 5.856 4.098 1.275 -0.8551 -0.6004 0.1983 36694TIP3 H266657 5.884 4.091 1.126 -0.0913 2.1733 0.1560 36695TIP3 OH266658 9.853 9.870 9.524 -0.2321 -1.3560 -0.0502 36695TIP3 H166659 9.774 9.909 9.486 0.3637 -1.0440 -0.9971 36695TIP3 H266660 9.835 9.866 9.618 -1.3628 -1.2654 -0.2549 36696TIP3 OH266661 4.082 9.119 10.840 0.3402 -0.1490 0.1246 36696TIP3 H166662 4.055 9.052 10.777 0.5062 -1.5503 1.4991 36696TIP3 H266663 4.057 9.084 10.925 -0.1730 1.8615 0.8517 36697TIP3 OH266664 5.733 6.745 3.710 -0.3646 0.0602 0.1882 36697TIP3 H166665 5.705 6.670 3.657 1.4895 -0.6586 0.1557 36697TIP3 H266666 5.782 6.800 3.649 -0.1611 0.3822 0.6393 36698TIP3 OH266667 7.465 2.877 12.671 0.5695 1.1098 0.4218 36698TIP3 H166668 7.501 2.901 12.757 -0.7606 1.3775 0.9187 36698TIP3 H266669 7.468 2.958 12.620 1.8284 0.8374 0.0176 36699TIP3 OH266670 2.893 8.080 10.430 -0.7371 0.7877 -0.0954 36699TIP3 H166671 2.961 8.036 10.379 -0.8583 0.2575 0.1903 36699TIP3 H266672 2.930 8.167 10.449 1.1504 -0.4408 2.5378 36700TIP3 OH266673 9.471 6.724 10.863 0.1199 0.0533 -0.6153 36700TIP3 H166674 9.405 6.654 10.860 -0.0178 0.2236 -2.3101 36700TIP3 H266675 9.473 6.759 10.774 1.3710 1.1189 -0.1956 36701TIP3 OH266676 9.146 0.806 2.929 -0.1237 -0.0735 0.2617 36701TIP3 H166677 9.176 0.747 2.998 1.6510 -1.3797 -1.5211 36701TIP3 H266678 9.081 0.756 2.880 0.9042 -0.3707 -0.8575 36702TIP3 OH266679 6.917 1.946 11.820 -0.0326 -0.0893 -0.5605 36702TIP3 H166680 6.865 2.024 11.833 -0.3742 -0.6258 1.7385 36702TIP3 H266681 6.853 1.876 11.807 0.1656 -0.3769 -0.0398 36703TIP3 OH266682 4.194 10.933 4.726 0.1325 0.3431 -0.2652 36703TIP3 H166683 4.116 10.985 4.745 0.5536 1.1812 -0.7979 36703TIP3 H266684 4.267 10.987 4.756 0.6071 0.2861 -1.2900 36704TIP3 OH266685 9.079 10.409 4.700 -0.3283 -0.1101 -0.1389 36704TIP3 H166686 9.097 10.315 4.696 1.1935 0.1452 0.1178 36704TIP3 H266687 9.025 10.420 4.778 0.5173 -0.6264 0.5321 36705TIP3 OH266688 8.246 8.113 9.908 -0.1756 0.5526 0.0266 36705TIP3 H166689 8.296 8.156 9.977 -1.2616 -0.5900 1.5750 36705TIP3 H266690 8.208 8.036 9.949 -0.7074 -0.2852 -1.9038 36706TIP3 OH266691 10.928 2.463 10.131 0.2166 0.3253 -0.5699 36706TIP3 H166692 10.986 2.478 10.206 0.1227 -1.2901 -0.1429 36706TIP3 H266693 10.987 2.441 10.059 0.2002 -3.6462 0.4105 36707TIP3 OH266694 5.382 3.394 2.787 -0.1095 -0.1432 -0.1124 36707TIP3 H166695 5.292 3.396 2.755 -0.4845 -2.1496 0.6369 36707TIP3 H266696 5.410 3.486 2.789 -2.2014 0.5367 -0.1595 36708TIP3 OH266697 7.996 7.317 0.242 -0.0969 -0.3723 0.1644 36708TIP3 H166698 8.051 7.392 0.220 1.1918 -0.2180 3.3983 36708TIP3 H266699 7.921 7.325 0.183 3.4842 -1.1171 -5.2012 36709TIP3 OH266700 4.435 4.401 9.412 -0.4625 -0.0942 -0.3001 36709TIP3 H166701 4.437 4.355 9.496 -1.2927 0.7629 0.2122 36709TIP3 H266702 4.525 4.430 9.398 -0.6863 1.6684 1.4173 36710TIP3 OH266703 11.110 3.177 11.190 0.8372 0.6563 -0.0589 36710TIP3 H166704 11.041 3.224 11.143 -0.2639 -0.0363 0.8013 36710TIP3 H266705 11.115 3.220 11.276 1.3776 0.6013 -0.0563 36711TIP3 OH266706 4.037 4.607 4.127 0.5414 -0.7005 0.4278 36711TIP3 H166707 3.963 4.667 4.122 0.8454 -0.4399 -2.6762 36711TIP3 H266708 4.008 4.538 4.187 -1.1806 0.7071 1.2874 36712TIP3 OH266709 8.199 7.025 3.358 0.3643 0.1514 0.2925 36712TIP3 H166710 8.231 6.968 3.428 2.3904 1.0768 0.1916 36712TIP3 H266711 8.115 7.058 3.390 -0.6963 -2.4811 0.5301 36713TIP3 OH266712 0.582 5.687 11.392 -0.6428 0.5184 -0.5606 36713TIP3 H166713 0.555 5.766 11.437 -2.0489 -0.1101 -0.2530 36713TIP3 H266714 0.591 5.713 11.300 -3.2393 0.5980 -0.8576 36714TIP3 OH266715 2.528 8.562 2.736 -0.1416 0.1310 0.1380 36714TIP3 H166716 2.480 8.497 2.684 2.3211 -1.7745 0.0766 36714TIP3 H266717 2.504 8.542 2.826 -0.1390 -0.2429 0.0604 36715TIP3 OH266718 8.193 1.999 2.864 -0.4938 -0.6764 0.4891 36715TIP3 H166719 8.136 2.048 2.925 -0.7924 0.9139 -0.9834 36715TIP3 H266720 8.216 1.919 2.912 -2.5362 -0.5506 1.8183 36716TIP3 OH266721 7.013 1.778 1.544 -0.4653 -0.0685 -0.3553 36716TIP3 H166722 7.063 1.766 1.463 -2.2811 1.0927 -1.7341 36716TIP3 H266723 6.965 1.859 1.531 -0.3432 0.5086 2.2075 36717TIP3 OH266724 6.937 9.620 9.482 -0.9107 -0.6903 -0.2832 36717TIP3 H166725 6.883 9.662 9.416 -2.7490 0.5830 1.8708 36717TIP3 H266726 6.879 9.557 9.524 -0.1881 -0.6043 0.8959 36718TIP3 OH266727 8.406 4.281 2.735 -0.3960 0.9952 -0.6060 36718TIP3 H166728 8.468 4.220 2.775 -0.5611 1.1278 -0.1357 36718TIP3 H266729 8.345 4.226 2.686 0.4067 0.9014 -1.5194 36719TIP3 OH266730 1.597 5.052 10.840 0.2639 -0.0954 0.0435 36719TIP3 H166731 1.621 5.143 10.858 -0.4770 0.1204 -0.0227 36719TIP3 H266732 1.660 5.024 10.773 0.1590 0.5432 -0.3347 36720TIP3 OH266733 8.624 3.723 8.787 -0.3108 0.4617 -0.1206 36720TIP3 H166734 8.607 3.631 8.769 -2.2135 1.3448 -3.8225 36720TIP3 H266735 8.540 3.758 8.816 0.3090 1.1736 0.9233 36721TIP3 OH266736 1.280 9.132 12.232 0.3084 -0.5450 -0.7203 36721TIP3 H166737 1.245 9.221 12.239 0.8017 -0.3883 -0.2128 36721TIP3 H266738 1.281 9.115 12.138 3.0108 1.1317 -1.1009 36722TIP3 OH266739 1.026 3.443 1.851 -0.1834 0.5037 -0.3442 36722TIP3 H166740 1.042 3.377 1.918 -1.1020 -0.5220 -1.0988 36722TIP3 H266741 1.111 3.458 1.811 -0.0439 -0.6081 -0.4948 36723TIP3 OH266742 3.016 1.680 0.492 0.3306 0.5666 -0.3993 36723TIP3 H166743 3.018 1.775 0.482 -0.1000 0.5340 -0.8070 36723TIP3 H266744 3.083 1.648 0.431 0.8635 0.6348 0.1375 36724TIP3 OH266745 0.890 4.405 5.110 -0.0882 0.0611 0.5272 36724TIP3 H166746 0.807 4.446 5.088 -0.9038 -1.1487 1.2391 36724TIP3 H266747 0.869 4.312 5.119 1.4107 -0.3157 0.3981 36725TIP3 OH266748 3.514 5.168 3.339 -0.2105 0.5552 -0.6466 36725TIP3 H166749 3.444 5.195 3.279 -0.9482 1.0471 0.4018 36725TIP3 H266750 3.594 5.205 3.301 -0.8866 2.2672 -0.4772 36726TIP3 OH266751 5.145 10.041 11.846 -0.1901 -0.3201 0.5564 36726TIP3 H166752 5.128 10.039 11.940 1.2531 2.0162 0.9543 36726TIP3 H266753 5.229 10.088 11.838 0.7196 -2.1335 -1.7934 36727TIP3 OH266754 5.169 9.243 9.095 -0.1878 -0.0061 -0.3536 36727TIP3 H166755 5.081 9.233 9.059 0.5690 0.2268 -2.3661 36727TIP3 H266756 5.194 9.333 9.075 -0.3830 0.7586 2.4201 36728TIP3 OH266757 5.754 11.794 8.978 -0.3484 0.0394 -0.6597 36728TIP3 H166758 5.749 11.886 8.949 -1.0567 0.3173 0.3005 36728TIP3 H266759 5.662 11.768 8.989 -0.1265 0.0904 1.7433 36729TIP3 OH266760 6.179 6.017 2.832 -0.2165 0.2719 0.0208 36729TIP3 H166761 6.169 5.989 2.741 -3.3561 0.7331 0.1074 36729TIP3 H266762 6.146 5.944 2.884 1.6183 -0.0205 0.8457 36730TIP3 OH266763 3.402 7.144 3.424 0.1182 -0.3372 -0.1995 36730TIP3 H166764 3.355 7.074 3.379 -0.1395 -1.3081 1.4969 36730TIP3 H266765 3.344 7.169 3.496 -0.3552 2.5270 -1.4622 36731TIP3 OH266766 4.018 6.718 9.258 -0.3688 0.3038 0.1883 36731TIP3 H166767 4.050 6.636 9.295 -2.8430 0.5908 3.4251 36731TIP3 H266768 3.968 6.692 9.181 0.1145 -1.0459 0.3096 36732TIP3 OH266769 2.146 0.525 8.654 -0.8839 -0.2964 -0.0793 36732TIP3 H166770 2.117 0.480 8.734 -2.2893 1.4441 0.4583 36732TIP3 H266771 2.071 0.519 8.595 -0.3422 -0.3985 -0.7629 36733TIP3 OH266772 1.238 0.976 12.852 -0.2144 -0.1180 -0.1519 36733TIP3 H166773 1.187 0.901 12.883 -0.1899 -1.0768 -2.2407 36733TIP3 H266774 1.315 0.978 12.908 -0.1654 -1.7440 -0.1223 36734TIP3 OH266775 4.872 1.387 0.689 -0.3950 0.1992 0.1103 36734TIP3 H166776 4.945 1.382 0.750 0.1032 -1.0116 -0.5481 36734TIP3 H266777 4.807 1.442 0.733 1.5990 2.8622 -0.0345 36735TIP3 OH266778 8.306 7.185 2.617 -0.0416 -0.1487 0.5077 36735TIP3 H166779 8.400 7.191 2.602 -0.1320 1.0314 0.3617 36735TIP3 H266780 8.274 7.275 2.613 -0.8885 -0.3055 2.4467 36736TIP3 OH266781 6.765 9.493 2.399 0.0511 0.5838 0.5538 36736TIP3 H166782 6.846 9.455 2.365 -0.0144 1.3029 -0.4615 36736TIP3 H266783 6.778 9.587 2.392 -1.6146 0.7519 -1.5817 36737TIP3 OH266784 7.687 11.200 3.568 -0.0223 -0.0079 -0.3411 36737TIP3 H166785 7.765 11.232 3.523 -0.0106 -0.7182 -0.8250 36737TIP3 H266786 7.720 11.145 3.639 -0.0367 1.1765 0.6275 36738TIP3 OH266787 10.494 11.519 9.678 0.0926 0.2026 -0.0249 36738TIP3 H166788 10.476 11.428 9.700 -2.1879 -0.6564 -4.3677 36738TIP3 H266789 10.587 11.520 9.654 -0.0235 -1.2095 -0.6134 36739TIP3 OH266790 8.416 1.106 3.655 -0.2969 0.3250 -0.1650 36739TIP3 H166791 8.325 1.137 3.651 -0.9903 -1.6962 -0.8194 36739TIP3 H266792 8.428 1.056 3.575 1.1113 -0.1902 0.3444 36740TIP3 OH266793 2.121 6.903 11.760 -0.2670 -0.2843 0.3427 36740TIP3 H166794 2.143 6.857 11.680 -1.7646 0.1424 -0.3604 36740TIP3 H266795 2.199 6.954 11.782 -0.3565 0.8636 -1.7658 36741TIP3 OH266796 9.127 5.058 2.867 0.0616 0.4321 0.0745 36741TIP3 H166797 9.118 5.056 2.772 -0.2990 -0.0012 0.1115 36741TIP3 H266798 9.178 4.980 2.888 -0.7182 -0.0309 0.3121 36742TIP3 OH266799 3.643 10.916 12.064 0.3994 -0.5874 -0.1391 36742TIP3 H166800 3.620 10.838 12.013 -1.2944 0.9132 -1.8301 36742TIP3 H266801 3.696 10.969 12.004 -1.7342 1.2775 -0.4875 36743TIP3 OH266802 6.257 4.640 3.523 -0.5330 -0.0797 -0.0697 36743TIP3 H166803 6.348 4.668 3.513 -0.9959 1.7643 0.6251 36743TIP3 H266804 6.264 4.551 3.557 0.9883 -0.5548 -1.4553 36744TIP3 OH266805 9.906 0.583 1.127 -0.2107 0.6179 -0.3969 36744TIP3 H166806 9.990 0.627 1.114 0.5410 -0.1356 1.6138 36744TIP3 H266807 9.854 0.646 1.177 0.9839 -0.7096 2.7853 36745TIP3 OH266808 7.287 5.085 2.683 0.3934 0.5742 0.4128 36745TIP3 H166809 7.326 5.058 2.600 -1.0356 -1.5454 0.3807 36745TIP3 H266810 7.308 5.179 2.689 0.9038 0.6978 -2.1086 36746TIP3 OH266811 8.044 5.671 9.546 -0.0031 -0.3302 0.9585 36746TIP3 H166812 8.025 5.585 9.507 -0.4930 0.0188 0.4029 36746TIP3 H266813 8.138 5.683 9.532 -0.0722 -0.4486 0.3453 36747TIP3 OH266814 7.770 10.935 9.411 0.4479 -0.3377 0.7583 36747TIP3 H166815 7.836 10.976 9.467 -0.2570 0.8522 0.7613 36747TIP3 H266816 7.688 10.946 9.458 -0.1431 0.5951 -0.4184 36748TIP3 OH266817 7.431 9.518 0.698 0.2217 -0.1988 0.1954 36748TIP3 H166818 7.380 9.503 0.619 -0.5741 -3.4726 1.1824 36748TIP3 H266819 7.510 9.466 0.685 -0.4755 -1.8003 1.9702 36749TIP3 OH266820 8.101 8.295 1.491 0.4868 0.4471 0.0385 36749TIP3 H166821 8.049 8.329 1.564 2.8977 0.7097 1.7439 36749TIP3 H266822 8.184 8.343 1.496 1.3411 -0.7247 -1.8654 36750TIP3 OH266823 5.577 4.166 2.543 0.7247 0.7030 0.0004 36750TIP3 H166824 5.610 4.078 2.561 0.1221 0.7349 1.3211 36750TIP3 H266825 5.655 4.221 2.545 0.6852 0.7657 3.0155 36751TIP3 OH266826 9.874 5.692 10.187 -0.6225 0.5439 0.8242 36751TIP3 H166827 9.784 5.670 10.162 -0.3098 0.2968 -0.1104 36751TIP3 H266828 9.928 5.628 10.141 0.0398 0.6513 1.4302 36752TIP3 OH266829 2.036 0.683 10.939 -0.0175 0.4863 0.1999 36752TIP3 H166830 1.967 0.748 10.931 -1.7289 -1.1859 0.6874 36752TIP3 H266831 1.995 0.609 10.983 2.4538 -0.0617 1.8238 36753TIP3 OH266832 8.819 11.914 9.248 -0.0068 -0.1789 0.0155 36753TIP3 H166833 8.862 11.841 9.293 -0.7308 -1.4079 -1.1908 36753TIP3 H266834 8.729 11.884 9.236 0.5225 -0.7712 -3.8073 36754TIP3 OH266835 2.197 7.281 12.560 0.5980 -0.0858 0.1398 36754TIP3 H166836 2.202 7.344 12.488 -0.5145 -0.7768 -0.5877 36754TIP3 H266837 2.125 7.223 12.535 0.8202 -0.9213 1.3637 36755TIP3 OH266838 4.153 5.185 0.980 0.2511 -0.3514 0.5508 36755TIP3 H166839 4.208 5.156 1.052 -1.7745 -0.6572 2.0692 36755TIP3 H266840 4.079 5.230 1.022 -0.6918 -0.0010 -1.3547 36756TIP3 OH266841 8.195 2.988 0.007 -0.5134 0.4261 0.7410 36756TIP3 H166842 8.246 3.036 0.072 0.2988 1.2139 -0.4256 36756TIP3 H266843 8.209 2.896 0.028 0.1491 0.6600 1.3734 36757TIP3 OH266844 8.036 8.829 0.979 -0.0569 0.0607 0.0551 36757TIP3 H166845 8.037 8.921 1.005 -1.5282 0.3060 -0.6891 36757TIP3 H266846 7.953 8.795 1.014 -0.1659 -0.6314 -0.8513 36758TIP3 OH266847 2.955 8.261 12.490 0.4157 -0.1174 0.4946 36758TIP3 H166848 2.865 8.228 12.492 0.6324 -0.7170 0.7258 36758TIP3 H266849 2.951 8.344 12.538 -0.3548 0.7977 -1.0639 36759TIP3 OH266850 10.199 5.927 0.423 -0.2705 -0.0952 -0.1336 36759TIP3 H166851 10.113 5.921 0.464 -0.6222 0.1017 -0.8372 36759TIP3 H266852 10.241 6.001 0.467 -0.1043 -0.7602 0.8494 36760TIP3 OH266853 10.183 6.093 10.826 -0.0265 -0.5127 -0.1616 36760TIP3 H166854 10.177 6.145 10.746 2.1099 0.0036 -0.0512 36760TIP3 H266855 10.238 6.018 10.803 2.4597 0.7355 1.2461 36761TIP3 OH266856 10.654 10.250 4.346 0.2348 0.1834 -0.3085 36761TIP3 H166857 10.648 10.155 4.359 -1.5698 0.3111 0.0639 36761TIP3 H266858 10.655 10.261 4.251 -1.5088 -0.1674 -0.4078 36762TIP3 OH266859 1.640 5.745 0.111 -0.1558 0.1339 0.1075 36762TIP3 H166860 1.626 5.838 0.129 -1.4498 -0.0966 0.4034 36762TIP3 H266861 1.730 5.728 0.137 0.2872 1.4292 -0.4953 36763TIP3 OH266862 6.295 2.379 0.398 0.0120 -0.6534 0.2967 36763TIP3 H166863 6.377 2.399 0.354 0.2241 0.1592 1.0258 36763TIP3 H266864 6.311 2.297 0.444 0.0488 -1.0736 -0.4468 36764TIP3 OH266865 2.690 1.895 11.793 -0.4017 0.0766 0.7530 36764TIP3 H166866 2.640 1.814 11.788 -1.1855 0.6181 -0.5149 36764TIP3 H266867 2.761 1.875 11.855 -0.7014 -1.4924 0.6366 36765TIP3 OH266868 9.238 4.965 1.052 0.4802 -0.3269 -0.7362 36765TIP3 H166869 9.185 4.890 1.080 -0.7691 0.8254 0.1554 36765TIP3 H266870 9.245 5.019 1.131 0.6560 0.8807 -1.5598 36766TIP3 OH266871 6.534 8.327 2.609 -0.0887 -0.4166 -0.0932 36766TIP3 H166872 6.514 8.363 2.522 1.8144 0.7460 -0.1164 36766TIP3 H266873 6.471 8.370 2.667 -2.2828 -2.2152 -1.0048 36767TIP3 OH266874 8.126 6.448 10.550 -0.5624 -0.0602 -0.6013 36767TIP3 H166875 8.108 6.542 10.545 -0.6612 -0.1261 -1.5681 36767TIP3 H266876 8.209 6.443 10.598 -1.2146 0.4399 0.6121 36768TIP3 OH266877 4.701 3.676 12.145 -0.5573 0.3824 -0.0519 36768TIP3 H166878 4.785 3.649 12.182 -1.9379 -1.6113 1.8767 36768TIP3 H266879 4.712 3.666 12.051 1.0334 -0.8540 0.2259 36769TIP3 OH266880 8.574 5.702 2.293 0.3841 0.2949 -0.3523 36769TIP3 H166881 8.484 5.721 2.320 0.0589 -0.6296 -0.7317 36769TIP3 H266882 8.611 5.654 2.368 0.2301 -0.2069 -0.5909 36770TIP3 OH266883 7.098 5.037 0.842 0.8007 0.3842 -0.6752 36770TIP3 H166884 7.007 5.007 0.835 0.8669 0.0410 -0.1145 36770TIP3 H266885 7.104 5.110 0.780 0.4091 -0.2246 -1.4509 36771TIP3 OH266886 11.540 6.801 4.916 -0.4882 -0.0741 0.0888 36771TIP3 H166887 11.460 6.752 4.896 -0.6642 -0.0432 0.6909 36771TIP3 H266888 11.528 6.885 4.871 -0.0299 -0.6874 -1.2396 36772TIP3 OH266889 9.277 4.068 3.271 0.4354 0.5478 0.1620 36772TIP3 H166890 9.222 4.113 3.335 -0.2783 0.8415 -0.6356 36772TIP3 H266891 9.360 4.054 3.316 -0.8080 -1.5401 2.0729 36773TIP3 OH266892 0.411 1.204 10.917 0.2442 -0.2592 -0.2013 36773TIP3 H166893 0.502 1.234 10.911 0.8744 -2.0072 0.0855 36773TIP3 H266894 0.407 1.127 10.861 -1.3508 0.3701 -1.0194 36774TIP3 OH266895 6.782 9.409 2.667 -0.1092 0.7061 0.2318 36774TIP3 H166896 6.776 9.443 2.578 -0.5853 0.0087 -0.0055 36774TIP3 H266897 6.709 9.451 2.713 -0.7540 -0.0498 -0.0851 36775TIP3 OH266898 8.169 11.230 12.592 0.1901 -0.7720 -0.0835 36775TIP3 H166899 8.240 11.182 12.549 -0.3788 0.8461 -3.1084 36775TIP3 H266900 8.096 11.168 12.594 1.3178 -2.1653 2.2919 36776TIP3 OH266901 1.548 3.552 8.924 -0.7505 -0.9341 -0.1350 36776TIP3 H166902 1.561 3.619 8.857 -1.6396 0.1551 0.7326 36776TIP3 H266903 1.637 3.523 8.946 -0.1749 1.2362 0.6897 36777TIP3 OH266904 0.181 7.912 8.550 0.0796 -0.7221 0.3913 36777TIP3 H166905 0.163 7.914 8.456 0.2133 0.9942 0.3711 36777TIP3 H266906 0.095 7.912 8.591 0.0076 0.4544 0.2635 36778TIP3 OH266907 5.872 1.927 12.196 -0.3028 -0.6322 -0.6356 36778TIP3 H166908 5.848 1.850 12.144 -2.5593 -0.7710 0.4950 36778TIP3 H266909 5.920 1.891 12.270 0.4230 -0.7179 -1.1344 36779TIP3 OH266910 4.816 0.290 11.820 -0.0138 0.3866 0.3749 36779TIP3 H166911 4.799 0.341 11.899 1.1625 -0.2131 1.0433 36779TIP3 H266912 4.886 0.338 11.775 1.7807 -1.0508 1.4894 36780TIP3 OH266913 4.383 6.567 0.190 -0.3735 0.4884 -0.0582 36780TIP3 H166914 4.316 6.555 0.122 2.6195 -0.6657 -3.0688 36780TIP3 H266915 4.349 6.518 0.265 -3.1325 0.4615 -1.1922 36781TIP3 OH266916 7.813 7.106 0.902 -0.4136 -0.7960 0.4869 36781TIP3 H166917 7.825 7.150 0.986 -0.6438 -1.1616 0.7149 36781TIP3 H266918 7.721 7.122 0.880 0.2134 1.3961 -0.9081 36782TIP3 OH266919 6.445 10.072 4.547 0.2171 -0.2810 0.2815 36782TIP3 H166920 6.361 10.067 4.592 -0.2709 0.2416 -0.5411 36782TIP3 H266921 6.437 10.011 4.474 1.4997 -2.1698 1.6202 36783TIP3 OH266922 0.184 6.326 12.311 -0.4662 0.3335 -0.4038 36783TIP3 H166923 0.175 6.243 12.358 0.4464 0.6650 0.4050 36783TIP3 H266924 0.147 6.391 12.370 0.7503 0.7669 -0.0915 36784TIP3 OH266925 5.152 3.182 1.270 -0.0072 -0.6997 -0.5421 36784TIP3 H166926 5.208 3.243 1.318 -0.6503 -1.0068 0.6408 36784TIP3 H266927 5.088 3.238 1.226 0.7529 -0.3984 -1.3049 36785TIP3 OH266928 6.979 4.338 0.814 -0.5398 -0.2444 -0.1940 36785TIP3 H166929 6.925 4.390 0.754 0.3890 -0.4876 -1.2706 36785TIP3 H266930 6.980 4.250 0.775 0.1730 -0.3777 0.1079 36786TIP3 OH266931 6.983 3.499 0.271 -0.1955 -0.5943 -0.6497 36786TIP3 H166932 7.063 3.538 0.307 -1.4279 1.3578 0.1182 36786TIP3 H266933 6.914 3.529 0.329 -1.5010 -2.4457 -1.1579 36787TIP3 OH266934 9.767 10.203 0.731 0.2294 -0.2123 -0.0221 36787TIP3 H166935 9.709 10.149 0.784 1.8840 -0.9186 1.1346 36787TIP3 H266936 9.787 10.149 0.655 0.8827 -0.7361 0.5174 36788TIP3 OH266937 0.318 3.680 1.516 0.4798 -0.1738 0.2539 36788TIP3 H166938 0.238 3.694 1.566 -0.0256 -1.1554 -0.2332 36788TIP3 H266939 0.318 3.748 1.449 -0.9758 -1.2746 -0.9492 36789TIP3 OH266940 5.053 3.287 2.590 -0.2081 -0.0069 -0.1461 36789TIP3 H166941 5.027 3.357 2.649 0.4603 0.0845 0.0422 36789TIP3 H266942 5.009 3.209 2.625 -0.0586 0.1037 0.2939 36790TIP3 OH266943 1.070 4.476 10.440 -0.0908 0.1826 0.2886 36790TIP3 H166944 1.041 4.435 10.358 -0.9874 0.7170 0.3223 36790TIP3 H266945 1.110 4.405 10.490 -2.1291 -0.8346 0.5984 36791TIP3 OH266946 0.850 11.002 12.836 -0.3141 0.1038 0.4515 36791TIP3 H166947 0.895 11.086 12.847 -1.2898 0.6731 0.2446 36791TIP3 H266948 0.908 10.938 12.878 0.8105 0.7545 -0.0547 36792TIP3 OH266949 8.503 1.679 8.623 -0.0100 0.1971 -0.2081 36792TIP3 H166950 8.569 1.689 8.693 0.0660 -0.3320 -0.1998 36792TIP3 H266951 8.539 1.729 8.550 -0.1804 0.9221 0.1894 36793TIP3 OH266952 1.603 11.290 3.344 -0.4548 0.0703 0.0498 36793TIP3 H166953 1.571 11.248 3.424 -1.2700 0.8226 0.1232 36793TIP3 H266954 1.578 11.382 3.352 1.0162 0.5246 -0.2727 36794TIP3 OH266955 5.035 0.133 2.742 -0.1412 -0.0764 0.2334 36794TIP3 H166956 5.036 0.223 2.712 0.1459 0.1551 0.9174 36794TIP3 H266957 4.945 0.118 2.772 0.3957 0.7697 2.3964 36795TIP3 OH266958 0.187 11.003 11.337 0.0238 0.4167 -0.4021 36795TIP3 H166959 0.176 10.966 11.425 -0.5163 1.2458 -0.1178 36795TIP3 H266960 0.103 11.044 11.317 1.6911 5.1604 0.9976 36796TIP3 OH266961 7.449 0.734 8.678 -0.1243 -0.2506 -0.0484 36796TIP3 H166962 7.467 0.754 8.586 -2.5555 -1.0624 -0.7765 36796TIP3 H266963 7.359 0.700 8.678 -0.1082 -0.4855 2.6099 36797TIP3 OH266964 2.187 9.806 12.258 -0.2163 0.8824 -0.7294 36797TIP3 H166965 2.215 9.773 12.343 0.2357 0.8704 -0.8819 36797TIP3 H266966 2.221 9.743 12.195 0.3076 1.4256 -0.9943 36798TIP3 OH266967 2.946 7.495 0.685 0.2991 -0.5320 -0.5671 36798TIP3 H166968 3.025 7.547 0.667 0.2463 -0.6652 -1.2013 36798TIP3 H266969 2.975 7.404 0.681 -0.1444 -0.6283 -2.1531 36799TIP3 OH266970 3.648 7.436 10.337 -0.4699 -0.2813 0.5831 36799TIP3 H166971 3.607 7.391 10.263 0.8570 1.4785 -1.3251 36799TIP3 H266972 3.585 7.503 10.363 -0.0928 0.4490 -0.3514 36800TIP3 OH266973 4.733 6.307 11.079 -0.4521 0.3487 -0.2344 36800TIP3 H166974 4.767 6.242 11.141 -0.6514 0.2560 -0.2194 36800TIP3 H266975 4.795 6.379 11.082 1.1463 -0.8318 -2.0270 36801TIP3 OH266976 6.721 2.226 4.116 0.5512 -0.3458 0.5084 36801TIP3 H166977 6.661 2.220 4.190 -1.5123 1.5613 -0.8448 36801TIP3 H266978 6.789 2.287 4.145 1.0557 -1.3645 1.5513 36802TIP3 OH266979 9.680 6.845 4.081 0.7241 -0.0668 -0.1785 36802TIP3 H166980 9.588 6.846 4.052 0.0745 0.4710 1.7234 36802TIP3 H266981 9.730 6.836 4.000 -1.0122 -1.0281 -1.2290 36803TIP3 OH266982 8.808 3.395 11.761 -0.1066 -0.0785 -0.8983 36803TIP3 H166983 8.868 3.330 11.795 0.0706 -1.0119 -2.8646 36803TIP3 H266984 8.762 3.429 11.838 0.8725 -1.4265 0.3149 36804TIP3 OH266985 9.494 8.545 0.304 -0.0877 -0.6392 0.0354 36804TIP3 H166986 9.492 8.488 0.227 0.0397 0.3396 -0.7158 36804TIP3 H266987 9.576 8.525 0.347 -0.4316 -1.6226 0.2578 36805TIP3 OH266988 9.048 0.661 9.317 0.2015 1.2575 0.3985 36805TIP3 H166989 8.986 0.679 9.246 1.1982 0.5308 -0.6952 36805TIP3 H266990 8.993 0.648 9.394 -0.9630 1.2978 -0.4022 36806TIP3 OH266991 7.100 4.233 4.260 -0.0017 0.3461 -0.3105 36806TIP3 H166992 7.155 4.292 4.312 -1.2494 -0.0199 1.5372 36806TIP3 H266993 7.154 4.210 4.184 1.6951 1.3724 0.5217 36807TIP3 OH266994 5.874 11.792 1.601 0.6259 -0.1587 -0.0194 36807TIP3 H166995 5.830 11.814 1.519 2.5981 0.0510 -1.0834 36807TIP3 H266996 5.806 11.750 1.654 -0.9379 0.5406 -1.3818 36808TIP3 OH266997 7.078 7.123 1.590 0.2605 1.1469 0.2722 36808TIP3 H166998 7.140 7.147 1.659 -0.2723 0.8101 0.8730 36808TIP3 H266999 6.998 7.170 1.612 0.3222 1.6902 -0.5811 36809TIP3 OH267000 0.426 6.537 9.709 0.0176 -0.0292 0.6179 36809TIP3 H167001 0.330 6.536 9.707 -0.0314 -0.7351 -3.0029 36809TIP3 H267002 0.451 6.446 9.727 0.1270 0.3402 2.6480 36810TIP3 OH267003 0.289 6.124 11.078 -0.2210 -0.4563 -0.3416 36810TIP3 H167004 0.255 6.035 11.066 -0.4515 -0.5490 0.8700 36810TIP3 H267005 0.370 6.112 11.128 1.2640 -0.1779 -2.5575 36811TIP3 OH267006 3.250 5.195 0.111 -0.6185 -0.6066 0.3859 36811TIP3 H167007 3.313 5.264 0.131 -1.2097 0.2343 -0.5434 36811TIP3 H267008 3.168 5.226 0.149 -1.3635 0.2137 -1.7585 36812TIP3 OH267009 1.701 10.664 2.952 -0.3078 -0.0036 0.1016 36812TIP3 H167010 1.656 10.745 2.974 -0.2197 -0.3218 1.5424 36812TIP3 H267011 1.689 10.608 3.028 -0.9443 -1.6131 -1.1212 36813TIP3 OH267012 4.012 0.358 5.013 -0.2835 0.4033 0.1861 36813TIP3 H167013 3.937 0.411 5.042 0.2376 0.7894 0.8439 36813TIP3 H267014 3.981 0.316 4.932 -1.7322 -0.5972 1.2092 36814TIP3 OH267015 11.781 3.458 10.875 -0.5990 0.2476 -0.4584 36814TIP3 H167016 11.821 3.491 10.956 -1.6581 -0.1656 0.2650 36814TIP3 H267017 11.735 3.533 10.838 -2.9418 -0.2825 1.1440 36815TIP3 OH267018 5.072 1.419 1.554 -0.0235 0.7185 0.1474 36815TIP3 H167019 5.064 1.330 1.519 -2.6832 -0.2066 2.6710 36815TIP3 H267020 5.156 1.418 1.600 0.3203 -0.2265 -0.4495 36816TIP3 OH267021 10.698 10.580 9.598 -0.1254 0.0348 0.0037 36816TIP3 H167022 10.661 10.535 9.522 0.2922 -0.2423 -0.0360 36816TIP3 H267023 10.625 10.585 9.660 -0.5388 0.4702 -0.4968 36817TIP3 OH267024 0.144 7.824 3.330 0.3074 0.2551 0.1821 36817TIP3 H167025 0.066 7.879 3.343 0.5045 0.8907 -1.1194 36817TIP3 H267026 0.215 7.886 3.316 0.6143 -0.3046 -0.8984 36818TIP3 OH267027 10.075 2.783 1.767 -0.2372 -0.1031 0.1242 36818TIP3 H167028 10.013 2.782 1.694 0.4854 -1.7858 -0.5295 36818TIP3 H267029 10.161 2.790 1.726 0.0940 0.9212 0.9451 36819TIP3 OH267030 7.128 10.717 1.980 -0.0076 0.1329 -0.0196 36819TIP3 H167031 7.214 10.688 2.013 -0.4570 -0.8010 0.3693 36819TIP3 H267032 7.083 10.636 1.957 -0.8957 0.5947 0.0570 36820TIP3 OH267033 4.514 6.095 0.456 0.0247 0.2456 0.4245 36820TIP3 H167034 4.534 6.162 0.522 2.1757 -0.9686 1.1004 36820TIP3 H267035 4.484 6.019 0.506 -0.0759 -0.0999 -0.1447 36821TIP3 OH267036 1.670 11.616 1.468 0.1736 0.0521 -0.0513 36821TIP3 H167037 1.707 11.563 1.538 -1.0361 -1.8971 -0.8033 36821TIP3 H267038 1.686 11.565 1.388 -0.7497 0.9654 -0.8595 36822TIP3 OH267039 7.461 9.713 10.082 -0.1030 -0.6533 0.5239 36822TIP3 H167040 7.381 9.751 10.120 -0.9261 -2.4286 0.6633 36822TIP3 H267041 7.433 9.676 9.999 1.1282 0.8253 -0.5936 36823TIP3 OH267042 8.746 0.208 3.001 -0.2141 0.6518 0.4053 36823TIP3 H167043 8.717 0.159 3.078 0.1532 2.0097 1.4336 36823TIP3 H267044 8.700 0.291 3.007 0.7832 1.2634 -0.1635 36824TIP3 OH267045 4.731 10.284 0.140 0.5302 -0.1598 0.4727 36824TIP3 H167046 4.780 10.218 0.189 0.9200 0.2668 0.6635 36824TIP3 H267047 4.667 10.233 0.089 0.2209 -0.6212 1.2926 36825TIP3 OH267048 3.410 5.913 11.887 -0.0694 -0.1766 -0.9114 36825TIP3 H167049 3.386 5.823 11.865 -1.8042 0.1051 -0.2888 36825TIP3 H267050 3.376 5.927 11.975 0.4129 1.0065 -0.8881 36826TIP3 OH267051 11.062 3.095 2.876 -0.2319 -0.6827 0.4541 36826TIP3 H167052 11.110 3.108 2.958 -0.9589 2.5007 0.5192 36826TIP3 H267053 11.118 3.038 2.824 1.4849 -0.6830 2.1891 36827TIP3 OH267054 3.227 4.788 8.892 -1.0168 0.5674 0.1525 36827TIP3 H167055 3.279 4.861 8.859 1.4126 -0.8309 0.6539 36827TIP3 H267056 3.144 4.828 8.918 -0.3463 2.8676 -0.9619 36828TIP3 OH267057 2.780 5.581 2.083 -0.4014 -0.2920 -0.5053 36828TIP3 H167058 2.815 5.512 2.139 -1.1171 1.0496 1.7204 36828TIP3 H267059 2.851 5.603 2.024 1.6287 0.4144 2.0180 36829TIP3 OH267060 2.453 11.295 1.871 -0.4207 -0.3272 0.0927 36829TIP3 H167061 2.498 11.291 1.786 -2.5332 -0.7218 -1.0963 36829TIP3 H267062 2.518 11.267 1.935 0.6586 -2.0954 -1.6729 36830TIP3 OH267063 8.556 10.573 12.437 0.0226 0.3408 -0.0005 36830TIP3 H167064 8.521 10.484 12.434 0.1467 0.2270 1.2806 36830TIP3 H267065 8.480 10.630 12.425 -0.2824 0.0696 0.5924 36831TIP3 OH267066 6.320 5.787 1.454 -0.6586 0.0710 0.2487 36831TIP3 H167067 6.334 5.836 1.372 -1.9294 -0.5032 -0.3436 36831TIP3 H267068 6.260 5.842 1.504 0.2675 0.5104 0.8946 36832TIP3 OH267069 9.479 1.131 12.156 0.0793 0.0769 -0.0949 36832TIP3 H167070 9.551 1.087 12.110 -1.0155 0.4162 -2.2546 36832TIP3 H267071 9.456 1.071 12.227 1.5872 -0.6578 -0.1900 36833TIP3 OH267072 6.326 7.928 0.683 0.1429 0.0281 0.4685 36833TIP3 H167073 6.391 7.979 0.732 -1.6475 1.8679 1.0621 36833TIP3 H267074 6.242 7.958 0.716 -1.0700 -1.1230 -1.3920 36834TIP3 OH267075 9.993 1.561 2.553 -0.6940 -0.0643 0.0174 36834TIP3 H167076 10.082 1.534 2.535 0.3866 2.6263 0.7940 36834TIP3 H267077 9.944 1.541 2.473 1.0897 0.3389 -1.2269 36835TIP3 OH267078 5.058 6.713 4.451 0.0182 0.3128 -0.4428 36835TIP3 H167079 5.049 6.765 4.372 0.0027 -0.4135 -0.9322 36835TIP3 H267080 4.970 6.680 4.470 -0.3106 1.7921 0.8246 36836TIP3 OH267081 1.120 5.212 8.332 0.1603 0.1404 -0.0656 36836TIP3 H167082 1.144 5.236 8.422 -0.4489 2.1260 -0.3860 36836TIP3 H267083 1.032 5.176 8.340 1.3671 -3.0049 0.5254 36837TIP3 OH267084 7.950 7.949 1.781 -0.1468 -0.1225 0.6894 36837TIP3 H167085 7.957 8.014 1.852 -2.2475 -0.6632 1.4663 36837TIP3 H267086 7.927 8.001 1.704 0.4880 0.3033 0.7841 36838TIP3 OH267087 7.279 6.733 4.137 0.1274 0.1130 -0.5008 36838TIP3 H167088 7.245 6.815 4.173 0.9731 -0.2883 1.3365 36838TIP3 H267089 7.216 6.666 4.164 0.1450 -0.0341 -0.8166 36839TIP3 OH267090 0.787 11.758 9.200 -0.4120 -0.1027 -0.4412 36839TIP3 H167091 0.813 11.693 9.265 -0.3016 0.0688 -0.3116 36839TIP3 H267092 0.777 11.709 9.119 1.7894 0.0417 -0.8672 36840TIP3 OH267093 2.921 6.841 1.422 -0.1578 0.0680 0.2456 36840TIP3 H167094 2.952 6.752 1.435 -1.5793 -0.2824 1.5822 36840TIP3 H267095 2.829 6.838 1.448 -0.8259 1.4620 -1.6897 36841TIP3 OH267096 7.937 2.420 2.381 -0.0232 -0.1107 -0.0384 36841TIP3 H167097 7.997 2.472 2.328 -0.2574 1.3777 1.0842 36841TIP3 H267098 7.930 2.336 2.335 2.6475 -0.2279 -0.3862 36842TIP3 OH267099 6.839 3.105 1.504 -0.4687 -0.1803 -0.4055 36842TIP3 H167100 6.821 3.199 1.500 -0.6827 -0.2008 0.0016 36842TIP3 H267101 6.767 3.065 1.455 -0.5256 -0.1487 -0.3484 36843TIP3 OH267102 8.726 5.354 11.232 0.1242 0.6473 0.1333 36843TIP3 H167103 8.810 5.376 11.192 0.2474 -0.3509 -0.1800 36843TIP3 H267104 8.742 5.272 11.279 -0.9625 -0.2259 -0.9551 36844TIP3 OH267105 9.234 7.617 8.862 0.4083 0.2411 0.0707 36844TIP3 H167106 9.276 7.535 8.886 -0.3117 -0.1117 0.1600 36844TIP3 H267107 9.293 7.685 8.894 0.6525 -0.2378 0.6519 36845TIP3 OH267108 5.247 9.171 3.195 -0.7556 0.2810 -0.6543 36845TIP3 H167109 5.262 9.109 3.124 -2.7110 1.6298 -2.3536 36845TIP3 H267110 5.260 9.257 3.154 0.2481 1.0834 1.2195 36846TIP3 OH267111 4.607 10.085 12.258 0.3061 -0.1519 -0.0301 36846TIP3 H167112 4.630 10.005 12.305 0.8041 0.6867 1.2211 36846TIP3 H267113 4.575 10.144 12.326 0.3887 0.8640 -0.8501 36847TIP3 OH267114 0.828 11.617 4.336 0.8963 0.3729 -0.1281 36847TIP3 H167115 0.920 11.618 4.362 0.5105 1.1307 1.2829 36847TIP3 H267116 0.782 11.578 4.410 0.0222 0.4950 -0.5926 36848TIP3 OH267117 11.577 4.925 9.972 0.2848 0.2383 0.2022 36848TIP3 H167118 11.523 4.874 9.912 1.8065 -1.4280 0.1721 36848TIP3 H267119 11.523 5.001 9.994 -0.9227 0.0936 -2.0103 36849TIP3 OH267120 5.144 6.327 11.093 -0.0924 -0.6080 -0.2325 36849TIP3 H167121 5.059 6.371 11.100 -0.6824 -1.8545 1.0395 36849TIP3 H267122 5.207 6.392 11.122 -0.9588 -0.5930 1.7784 36850TIP3 OH267123 7.024 7.762 4.034 -0.0584 -0.1764 -0.3335 36850TIP3 H167124 7.019 7.727 4.123 -0.3710 0.4653 -0.0994 36850TIP3 H267125 7.004 7.686 3.978 0.3209 -0.6248 0.1270 36851TIP3 OH267126 2.481 11.255 4.831 -0.7285 0.1540 -0.2186 36851TIP3 H167127 2.478 11.159 4.826 -1.3504 0.1998 -0.8358 36851TIP3 H267128 2.569 11.274 4.864 0.6890 -0.5553 -3.2321 36852TIP3 OH267129 10.473 10.139 12.332 0.3468 1.1681 -0.1870 36852TIP3 H167130 10.410 10.075 12.366 1.5286 0.4928 0.8218 36852TIP3 H267131 10.424 10.188 12.266 -0.3723 -1.3598 -1.6652 36853TIP3 OH267132 7.086 5.968 9.581 0.0902 0.2345 0.1363 36853TIP3 H167133 7.055 6.019 9.506 0.1556 -1.5889 -1.2214 36853TIP3 H267134 7.022 5.984 9.649 -1.5198 -0.1230 -1.2173 36854TIP3 OH267135 8.132 8.143 11.662 -0.2220 -0.7233 0.3053 36854TIP3 H167136 8.160 8.053 11.682 1.6964 0.2473 2.4715 36854TIP3 H267137 8.149 8.192 11.743 0.4755 1.9594 -1.3380 36855TIP3 OH267138 3.749 7.613 11.029 -0.8169 0.0750 -0.1622 36855TIP3 H167139 3.677 7.669 10.998 -3.4196 -1.4853 2.4714 36855TIP3 H267140 3.753 7.541 10.966 -3.0214 -0.7993 0.5739 36856TIP3 OH267141 5.023 5.811 0.772 0.4017 -0.7879 0.2384 36856TIP3 H167142 5.111 5.809 0.808 0.4378 -0.4195 0.1710 36856TIP3 H267143 5.016 5.730 0.720 1.3990 0.1271 -1.4194 36857TIP3 OH267144 0.936 11.819 8.110 0.1428 0.0067 0.0816 36857TIP3 H167145 0.846 11.807 8.079 0.1582 0.9492 -0.3625 36857TIP3 H267146 0.944 11.913 8.125 1.3920 0.0880 -0.9608 36858TIP3 OH267147 11.688 9.233 12.292 0.0095 0.4191 0.1072 36858TIP3 H167148 11.649 9.246 12.206 -1.0715 0.6890 0.6260 36858TIP3 H267149 11.623 9.182 12.341 -0.0108 1.4517 1.2076 36859TIP3 OH267150 0.782 4.453 11.302 0.0830 -0.6432 -1.2913 36859TIP3 H167151 0.699 4.411 11.280 0.1231 -0.7621 -1.2176 36859TIP3 H267152 0.772 4.543 11.272 -1.3569 0.3211 1.5988 36860TIP3 OH267153 4.593 0.563 9.362 -0.1159 0.3853 -0.3956 36860TIP3 H167154 4.646 0.572 9.441 0.2106 -0.2939 -0.5300 36860TIP3 H267155 4.565 0.653 9.342 -0.2599 0.5585 0.5227 36861TIP3 OH267156 4.638 10.067 3.067 0.2959 0.2361 -0.4707 36861TIP3 H167157 4.722 10.027 3.048 -0.3776 -1.5257 0.1146 36861TIP3 H267158 4.584 10.048 2.991 -0.0971 -0.1833 -0.0935 36862TIP3 OH267159 11.788 3.364 4.664 0.7765 -0.8828 0.5480 36862TIP3 H167160 11.768 3.451 4.698 1.0431 0.3349 -2.1111 36862TIP3 H267161 11.705 3.316 4.672 -0.8388 1.1449 -1.9743 36863TIP3 OH267162 10.451 8.056 12.469 0.2306 0.1367 0.6563 36863TIP3 H167163 10.441 7.962 12.485 0.2955 0.1585 0.8294 36863TIP3 H267164 10.362 8.086 12.452 0.1282 0.1435 1.1711 36864TIP3 OH267165 2.887 6.137 11.107 0.2749 -0.4406 0.0493 36864TIP3 H167166 2.813 6.184 11.145 0.8788 1.1258 -0.6179 36864TIP3 H267167 2.893 6.057 11.158 -1.5260 -0.3521 0.4835 36865TIP3 OH267168 8.684 8.708 4.866 0.6490 0.3765 -0.3985 36865TIP3 H167169 8.767 8.665 4.845 0.4776 0.5178 -1.4089 36865TIP3 H267170 8.662 8.758 4.788 0.2002 1.2967 0.3006 36866TIP3 OH267171 7.818 2.062 10.074 0.1730 0.3581 -0.2463 36866TIP3 H167172 7.901 2.086 10.115 -0.1695 1.7127 -0.3142 36866TIP3 H267173 7.764 2.031 10.147 -0.5253 3.0045 0.4654 36867TIP3 OH267174 3.306 5.795 11.399 -0.2583 0.2541 0.2901 36867TIP3 H167175 3.381 5.789 11.458 0.8446 0.4953 -1.0409 36867TIP3 H267176 3.320 5.725 11.335 -1.9705 -0.6689 0.8536 36868TIP3 OH267177 10.791 6.250 11.280 -0.0818 0.5646 -0.3478 36868TIP3 H167178 10.727 6.181 11.298 0.5537 -0.0528 -0.4379 36868TIP3 H267179 10.742 6.316 11.232 -0.5123 -0.1616 -0.9199 36869TIP3 OH267180 2.215 7.950 4.231 0.4396 -0.3939 -0.1779 36869TIP3 H167181 2.240 8.038 4.261 -0.8393 0.5187 -1.6468 36869TIP3 H267182 2.173 7.910 4.307 1.1978 0.1863 0.5664 36870TIP3 OH267183 8.425 3.972 3.389 -0.1021 0.1700 0.2744 36870TIP3 H167184 8.514 3.935 3.393 0.3364 0.9843 -1.1464 36870TIP3 H267185 8.373 3.914 3.443 1.4799 0.1968 1.9192 36871TIP3 OH267186 6.519 8.791 10.025 -0.0737 0.1656 0.0136 36871TIP3 H167187 6.491 8.782 9.934 -2.6647 -0.2189 0.7523 36871TIP3 H267188 6.494 8.708 10.067 1.3707 0.2024 1.0107 36872TIP3 OH267189 5.944 6.912 12.771 0.4492 -0.4541 0.1285 36872TIP3 H167190 5.883 6.867 12.713 -0.7899 1.5167 -0.2046 36872TIP3 H267191 5.939 7.004 12.744 -0.0032 0.5245 3.1649 36873TIP3 OH267192 7.072 5.841 12.916 0.3888 -0.4903 -0.2384 36873TIP3 H167193 7.046 5.774 12.853 2.5931 -1.9988 0.3523 36873TIP3 H267194 7.166 5.852 12.902 0.5454 0.6284 1.4153 36874TIP3 OH267195 3.387 11.762 3.020 -0.6287 0.3945 -0.5801 36874TIP3 H167196 3.360 11.810 2.942 -0.7821 0.0958 -0.7116 36874TIP3 H267197 3.483 11.767 3.020 -0.5968 -0.1177 -1.1185 36875TIP3 OH267198 10.225 7.983 12.634 -0.4406 -0.0592 0.3659 36875TIP3 H167199 10.307 7.941 12.662 0.0672 1.3588 1.0975 36875TIP3 H267200 10.252 8.047 12.569 -1.1450 -0.5134 -0.3788 36876TIP3 OH267201 6.845 8.495 1.393 -0.0811 0.1423 -0.1140 36876TIP3 H167202 6.803 8.478 1.309 0.4206 0.4865 -0.4432 36876TIP3 H267203 6.890 8.413 1.414 2.2297 0.8974 -1.6389 36877TIP3 OH267204 8.718 9.174 8.964 -0.3000 0.7451 0.0715 36877TIP3 H167205 8.715 9.084 8.996 -0.0467 0.5829 -0.3489 36877TIP3 H267206 8.634 9.212 8.991 -0.2690 0.4879 0.5453 36878TIP3 OH267207 7.062 8.675 2.600 0.3584 -0.1906 0.4486 36878TIP3 H167208 7.138 8.720 2.562 -0.2488 -0.0210 -0.6310 36878TIP3 H267209 7.097 8.627 2.675 1.6075 -0.4534 -0.2732 36879TIP3 OH267210 5.833 8.429 10.001 -0.1913 -0.0136 0.2371 36879TIP3 H167211 5.896 8.501 10.001 -0.0455 -0.1415 0.4682 36879TIP3 H267212 5.829 8.401 10.092 -0.7669 0.1513 0.2653 36880TIP3 OH267213 11.391 4.508 8.699 0.2496 0.3179 -0.3051 36880TIP3 H167214 11.379 4.568 8.773 -2.4702 -0.9720 0.4616 36880TIP3 H267215 11.303 4.475 8.682 1.0516 -0.5683 -3.2020 36881TIP3 OH267216 1.244 7.631 12.108 0.4897 0.1184 -0.3492 36881TIP3 H167217 1.337 7.611 12.094 1.1942 2.3140 0.7007 36881TIP3 H267218 1.228 7.707 12.053 -0.5552 0.0664 -0.1309 36882TIP3 OH267219 4.046 6.397 10.869 0.7936 0.5279 0.2114 36882TIP3 H167220 4.110 6.444 10.815 -0.1888 1.6610 -0.0057 36882TIP3 H267221 3.988 6.466 10.902 -0.9022 -0.5661 -0.3804 36883TIP3 OH267222 10.699 8.115 11.952 0.0771 -0.4416 0.5225 36883TIP3 H167223 10.693 8.073 12.038 2.0690 -2.9114 -0.4150 36883TIP3 H267224 10.793 8.131 11.940 -0.4128 2.5043 -0.0948 36884TIP3 OH267225 9.831 6.621 2.994 -0.0554 0.2655 -0.0504 36884TIP3 H167226 9.767 6.685 3.026 -1.0779 -0.3498 -0.7810 36884TIP3 H267227 9.909 6.635 3.047 -1.4784 -0.3525 2.3417 36885TIP3 OH267228 9.297 6.262 11.125 0.0629 0.1805 0.2752 36885TIP3 H167229 9.342 6.346 11.114 -0.3545 0.4643 0.7334 36885TIP3 H267230 9.206 6.280 11.099 0.0797 -0.2527 -0.0989 36886TIP3 OH267231 11.044 6.545 8.516 0.1269 0.2872 0.0625 36886TIP3 H167232 11.095 6.626 8.507 -1.7534 1.5301 -0.1485 36886TIP3 H267233 11.014 6.546 8.607 0.6496 -0.5336 0.2454 36887TIP3 OH267234 7.543 0.587 3.934 0.0904 -0.1956 0.0154 36887TIP3 H167235 7.591 0.512 3.966 0.7580 -0.0217 -0.5624 36887TIP3 H267236 7.515 0.563 3.845 -1.2669 -0.4621 0.4844 36888TIP3 OH267237 1.572 11.556 3.354 0.0605 -0.2439 -0.5168 36888TIP3 H167238 1.650 11.585 3.403 -0.3307 -1.9016 1.2298 36888TIP3 H267239 1.499 11.571 3.414 -0.3932 -2.7244 -0.3431 36889TIP3 OH267240 0.655 6.254 11.403 -0.2138 0.4996 -0.3673 36889TIP3 H167241 0.635 6.265 11.496 1.0880 1.1748 -0.1371 36889TIP3 H267242 0.601 6.318 11.359 -1.5234 -0.4446 -0.1834 36890TIP3 OH267243 1.780 5.068 3.293 0.2688 0.0250 -0.4863 36890TIP3 H167244 1.806 4.979 3.316 -1.0252 -0.2185 0.1256 36890TIP3 H267245 1.840 5.124 3.344 0.4065 -0.5000 -0.0599 36891TIP3 OH267246 11.000 11.696 2.302 -0.1178 -0.5383 0.1122 36891TIP3 H167247 10.941 11.661 2.369 0.8646 -0.0765 1.2564 36891TIP3 H267248 11.036 11.775 2.341 -0.5862 0.5373 -1.5430 36892TIP3 OH267249 3.945 1.308 1.080 -0.2025 -0.3022 0.5115 36892TIP3 H167250 3.930 1.215 1.062 1.6375 -0.6226 0.4431 36892TIP3 H267251 4.041 1.316 1.086 -0.3853 1.1742 2.6598 36893TIP3 OH267252 6.294 1.806 8.712 0.1003 0.0663 0.1871 36893TIP3 H167253 6.381 1.809 8.672 -0.3342 1.0046 -0.7079 36893TIP3 H267254 6.239 1.764 8.647 -0.4122 0.7490 0.1736 36894TIP3 OH267255 4.659 10.003 5.297 -0.7374 0.0587 0.5661 36894TIP3 H167256 4.723 9.937 5.272 -1.3109 0.0455 -0.9648 36894TIP3 H267257 4.684 10.081 5.248 -0.0190 1.0697 2.4032 36895TIP3 OH267258 5.340 7.220 1.696 -0.5296 0.2065 0.2390 36895TIP3 H167259 5.427 7.181 1.688 -0.0582 0.9673 1.4419 36895TIP3 H267260 5.319 7.215 1.789 -1.6737 0.2660 0.0024 36896TIP3 OH267261 5.296 5.791 0.851 0.3094 0.0183 -0.2281 36896TIP3 H167262 5.349 5.721 0.889 -0.1991 0.4317 1.3208 36896TIP3 H267263 5.349 5.870 0.864 -0.7998 0.5187 1.8035 36897TIP3 OH267264 6.200 10.046 4.662 -0.1379 0.3302 0.2986 36897TIP3 H167265 6.151 10.127 4.677 0.6105 1.1413 -1.4094 36897TIP3 H267266 6.132 9.979 4.654 -0.7660 0.7157 1.8694 36898TIP3 OH267267 1.096 0.424 2.380 -0.8086 0.3285 -0.2008 36898TIP3 H167268 1.119 0.369 2.304 0.9030 -1.1553 1.2951 36898TIP3 H267269 1.043 0.494 2.343 -1.1081 -1.0364 -2.5842 36899TIP3 OH267270 11.159 0.201 10.551 -0.5047 -0.5520 -0.5563 36899TIP3 H167271 11.203 0.116 10.548 0.3937 -0.1111 -0.3900 36899TIP3 H267272 11.074 0.186 10.509 0.2574 -1.1688 -1.9377 36900TIP3 OH267273 3.243 3.527 8.808 0.6343 0.2658 0.0905 36900TIP3 H167274 3.311 3.463 8.829 0.1473 0.8676 4.3389 36900TIP3 H267275 3.164 3.494 8.851 -0.0003 2.9535 1.1756 36901TIP3 OH267276 8.127 6.087 11.953 -0.2002 -0.3139 0.3841 36901TIP3 H167277 8.100 6.035 12.029 -1.4547 0.2554 0.3471 36901TIP3 H267278 8.051 6.087 11.896 0.8919 -1.1383 -1.1267 36902TIP3 OH267279 7.932 10.935 11.164 -0.5158 -0.4258 -0.0776 36902TIP3 H167280 7.999 10.867 11.173 -0.6476 -0.4975 0.4183 36902TIP3 H267281 7.892 10.940 11.251 1.3802 2.2984 0.7659 36903TIP3 OH267282 7.104 3.233 10.357 0.2423 -0.3833 -0.1466 36903TIP3 H167283 7.111 3.138 10.347 0.1746 -0.7299 2.4886 36903TIP3 H267284 7.010 3.250 10.361 0.2621 -0.2669 -0.1672 36904TIP3 OH267285 0.152 1.611 9.539 0.0869 0.7166 -0.3237 36904TIP3 H167286 0.134 1.608 9.444 1.5531 0.1210 -0.6043 36904TIP3 H267287 0.148 1.704 9.561 2.2723 1.1722 -1.5359 36905TIP3 OH267288 8.582 11.443 9.947 0.0051 -0.8682 0.8291 36905TIP3 H167289 8.511 11.477 10.001 0.2394 -1.3547 1.4507 36905TIP3 H267290 8.617 11.521 9.902 1.2995 -0.0280 3.1067 36906TIP3 OH267291 9.251 10.454 3.054 -0.4781 -0.6783 0.0964 36906TIP3 H167292 9.324 10.515 3.053 0.7743 -2.0355 -2.9053 36906TIP3 H267293 9.281 10.381 3.108 -1.1619 0.3350 1.9397 36907TIP3 OH267294 9.490 4.308 2.966 -0.4305 0.2509 -0.2873 36907TIP3 H167295 9.502 4.319 2.871 -1.5869 1.0989 -0.3586 36907TIP3 H267296 9.453 4.221 2.975 -0.9797 0.4369 -0.6880 36908TIP3 OH267297 5.400 2.489 3.030 0.1005 0.3181 -0.4856 36908TIP3 H167298 5.394 2.468 2.937 -2.1043 1.2688 -0.6145 36908TIP3 H267299 5.437 2.578 3.033 0.1385 0.3013 -0.4443 36909TIP3 OH267300 10.518 9.670 2.612 0.0267 -0.0172 -0.3519 36909TIP3 H167301 10.512 9.711 2.698 2.7011 -1.2091 0.5104 36909TIP3 H267302 10.461 9.593 2.618 -0.8191 0.6057 -0.1453 36910TIP3 OH267303 0.819 5.158 4.283 0.7770 -0.3548 -0.9658 36910TIP3 H167304 0.779 5.111 4.210 -3.0188 0.6885 0.2276 36910TIP3 H267305 0.820 5.094 4.355 -0.6968 0.1701 -0.4472 36911TIP3 OH267306 11.528 7.795 8.777 0.7731 0.0775 0.2125 36911TIP3 H167307 11.458 7.832 8.830 0.3500 -1.0195 0.4416 36911TIP3 H267308 11.505 7.818 8.687 -0.6260 -1.4367 0.1531 36912TIP3 OH267309 1.486 6.279 10.862 -0.0455 -0.3454 0.7540 36912TIP3 H167310 1.478 6.350 10.797 -0.5557 0.2055 1.4055 36912TIP3 H267311 1.565 6.301 10.912 -1.1025 0.7089 2.0441 36913TIP3 OH267312 5.769 10.169 0.714 0.2856 -0.0259 0.0124 36913TIP3 H167313 5.739 10.105 0.778 -0.3308 -0.2498 -0.4895 36913TIP3 H267314 5.719 10.249 0.734 1.7474 0.6183 1.2508 36914TIP3 OH267315 5.333 9.678 3.791 0.4350 0.4074 -0.0747 36914TIP3 H167316 5.405 9.643 3.740 -0.1964 -1.3347 0.1876 36914TIP3 H267317 5.259 9.620 3.773 -0.1435 0.4643 1.8367 36915TIP3 OH267318 6.939 2.624 2.917 0.1821 0.0791 0.0900 36915TIP3 H167319 6.974 2.644 3.004 0.6411 0.2057 -0.1186 36915TIP3 H267320 6.912 2.533 2.921 0.2661 0.0664 0.3452 36916TIP3 OH267321 5.353 0.046 3.139 -0.5834 0.2011 -0.2309 36916TIP3 H167322 5.323 0.020 3.052 1.0201 2.2926 -1.4919 36916TIP3 H267323 5.386 0.135 3.128 1.2464 -0.0784 2.1506 36917TIP3 OH267324 10.337 8.849 9.304 -0.1407 0.6709 0.2327 36917TIP3 H167325 10.245 8.875 9.298 0.1944 1.5201 -1.7409 36917TIP3 H267326 10.385 8.915 9.255 1.4819 -0.0913 0.7087 36918TIP3 OH267327 1.783 9.819 9.168 -0.0119 0.1771 -0.0643 36918TIP3 H167328 1.690 9.807 9.186 -0.1592 -1.4461 -1.6381 36918TIP3 H267329 1.786 9.849 9.077 1.0120 -1.8738 -0.7854 36919TIP3 OH267330 3.573 0.674 1.684 -0.2778 -0.0124 0.3102 36919TIP3 H167331 3.590 0.759 1.644 -2.2438 0.0435 -0.4837 36919TIP3 H267332 3.655 0.653 1.730 -0.6551 3.6330 3.0821 36920TIP3 OH267333 10.826 4.496 1.669 -0.2192 0.4193 0.3782 36920TIP3 H167334 10.788 4.431 1.610 -0.2703 1.1949 -0.4683 36920TIP3 H267335 10.750 4.542 1.705 -0.1620 0.3546 0.5842 36921TIP3 OH267336 9.514 8.913 3.091 -0.1390 -0.2343 -0.0819 36921TIP3 H167337 9.512 8.980 3.023 0.9460 -0.0556 0.0498 36921TIP3 H267338 9.567 8.842 3.053 -0.2030 -0.4757 0.2734 36922TIP3 OH267339 11.677 6.755 3.388 0.0854 0.4317 0.0370 36922TIP3 H167340 11.588 6.730 3.413 -0.0240 0.6554 -0.1213 36922TIP3 H267341 11.720 6.673 3.363 0.2563 0.1682 1.1233 36923TIP3 OH267342 6.595 1.798 0.678 0.4879 0.1223 0.1098 36923TIP3 H167343 6.673 1.775 0.728 1.3439 -0.8511 -1.5451 36923TIP3 H267344 6.613 1.763 0.590 -0.3625 2.8265 -1.2380 36924TIP3 OH267345 11.315 2.413 8.311 -0.3326 -0.8005 0.8793 36924TIP3 H167346 11.354 2.446 8.230 -0.0338 -0.8238 1.0144 36924TIP3 H267347 11.229 2.457 8.315 0.1565 0.1568 1.1831 36925TIP3 OH267348 2.747 6.904 11.358 0.0090 -0.5212 0.2945 36925TIP3 H167349 2.816 6.955 11.402 0.1682 -1.1993 0.8441 36925TIP3 H267350 2.788 6.819 11.340 -0.4934 -0.7163 0.0604 36926TIP3 OH267351 1.814 3.772 11.908 -1.0754 -0.2509 -0.2804 36926TIP3 H167352 1.791 3.830 11.981 2.7840 1.9157 -0.4795 36926TIP3 H267353 1.870 3.705 11.948 -1.2925 -0.7767 -0.8514 36927TIP3 OH267354 11.206 10.996 1.118 -0.0404 -0.0997 0.5815 36927TIP3 H167355 11.282 11.034 1.074 0.3734 -0.8311 0.6610 36927TIP3 H267356 11.136 10.998 1.052 0.4780 -0.8661 -0.0018 36928TIP3 OH267357 7.105 11.106 10.414 -0.6882 -0.0232 0.0157 36928TIP3 H167358 7.171 11.168 10.384 0.0757 -0.9101 -0.1996 36928TIP3 H267359 7.103 11.039 10.345 -2.9711 0.7809 -0.7765 36929TIP3 OH267360 6.096 8.989 4.652 -0.7004 -0.3605 -0.1583 36929TIP3 H167361 6.168 9.048 4.673 -1.4934 1.1431 -1.4405 36929TIP3 H267362 6.139 8.907 4.629 0.6497 0.5311 -0.9972 36930TIP3 OH267363 4.239 1.207 7.960 0.5626 0.7104 -0.5288 36930TIP3 H167364 4.236 1.174 8.049 2.2765 -0.3124 -0.8015 36930TIP3 H267365 4.189 1.288 7.962 -3.4827 -1.5597 0.2894 36931TIP3 OH267366 3.295 11.577 9.953 0.3249 0.2381 -0.0530 36931TIP3 H167367 3.217 11.537 9.915 -0.1770 0.0126 1.1477 36931TIP3 H267368 3.353 11.595 9.879 -1.3567 1.5171 -1.1148 36932TIP3 OH267369 2.319 0.725 8.683 0.4905 -0.3551 0.7577 36932TIP3 H167370 2.267 0.806 8.686 1.1774 0.2360 -1.2705 36932TIP3 H267371 2.256 0.658 8.658 0.2500 -0.1044 0.6805 36933TIP3 OH267372 6.518 7.476 11.254 0.0901 0.3801 0.6772 36933TIP3 H167373 6.525 7.569 11.236 2.4268 0.1364 -0.0069 36933TIP3 H267374 6.424 7.459 11.260 -0.4128 2.5320 -0.3932 36934TIP3 OH267375 4.885 7.012 9.763 0.1139 0.2471 0.0300 36934TIP3 H167376 4.945 7.019 9.688 2.1943 -1.8308 1.3575 36934TIP3 H267377 4.800 6.993 9.724 1.2878 -1.5720 -1.8722 36935TIP3 OH267378 11.421 3.701 1.762 0.0809 -0.4648 0.4349 36935TIP3 H167379 11.465 3.741 1.837 0.5363 0.5907 -0.3747 36935TIP3 H267380 11.332 3.735 1.766 0.2026 -0.1310 0.2951 36936TIP3 OH267381 3.157 0.781 11.160 0.2841 0.3163 -0.0891 36936TIP3 H167382 3.208 0.744 11.088 -1.8914 -1.3671 -0.8967 36936TIP3 H267383 3.153 0.710 11.225 0.5451 1.1060 0.8096 36937TIP3 OH267384 9.160 8.327 0.326 0.4665 0.5682 -0.1744 36937TIP3 H167385 9.199 8.290 0.247 1.9684 1.2227 0.2446 36937TIP3 H267386 9.156 8.254 0.388 2.2831 0.7850 0.2306 36938TIP3 OH267387 8.665 4.871 0.693 0.4576 0.0897 0.0919 36938TIP3 H167388 8.629 4.940 0.750 2.4313 1.2865 0.0108 36938TIP3 H267389 8.593 4.809 0.682 -0.9078 1.3148 1.4973 36939TIP3 OH267390 8.706 9.554 2.397 -0.2801 0.4534 0.0263 36939TIP3 H167391 8.646 9.543 2.471 0.9224 -0.2849 0.9261 36939TIP3 H267392 8.663 9.508 2.325 -1.1585 0.6089 0.4363 36940TIP3 OH267393 10.777 1.406 1.317 0.0373 0.1856 0.1930 36940TIP3 H167394 10.700 1.350 1.304 2.0297 -2.3551 -1.7099 36940TIP3 H267395 10.794 1.443 1.230 0.3054 1.6550 0.8537 36941TIP3 OH267396 11.216 6.266 0.704 0.0243 0.4592 0.2594 36941TIP3 H167397 11.291 6.233 0.654 0.1570 0.1250 0.6725 36941TIP3 H267398 11.246 6.266 0.795 0.2145 2.2213 0.2429 36942TIP3 OH267399 6.884 1.947 2.756 0.6572 -0.6168 -0.3034 36942TIP3 H167400 6.916 2.037 2.760 -0.9869 -0.0019 -0.0962 36942TIP3 H267401 6.847 1.938 2.668 0.5864 -1.0021 -0.2362 36943TIP3 OH267402 1.755 2.740 11.238 -0.5478 -0.3013 -0.0616 36943TIP3 H167403 1.739 2.812 11.299 -0.8708 1.5114 -2.1571 36943TIP3 H267404 1.730 2.662 11.287 -1.7018 1.1172 1.7872 36944TIP3 OH267405 11.113 4.677 2.032 0.4868 -0.5760 -0.0793 36944TIP3 H167406 11.078 4.615 2.095 0.6822 -0.2811 0.3208 36944TIP3 H267407 11.141 4.752 2.084 -1.1398 0.5091 -0.6817 36945TIP3 OH267408 2.847 6.029 12.245 0.2173 -0.1954 -0.1266 36945TIP3 H167409 2.836 5.959 12.308 -0.6672 0.7769 0.8373 36945TIP3 H267410 2.876 5.985 12.165 1.3748 -1.4463 0.9286 36946TIP3 OH267411 2.868 2.954 8.265 0.4632 -0.4168 -0.5947 36946TIP3 H167412 2.949 2.970 8.215 -0.9494 -0.3709 -3.0656 36946TIP3 H267413 2.853 3.036 8.313 0.5056 0.6522 -2.2913 36947TIP3 OH267414 5.175 6.875 11.416 0.0910 0.0544 -0.4527 36947TIP3 H167415 5.202 6.949 11.362 -1.4455 0.0065 -1.3309 36947TIP3 H267416 5.249 6.860 11.475 0.2916 2.5634 0.0406 36948TIP3 OH267417 2.082 5.321 2.772 0.0655 -0.4526 0.0350 36948TIP3 H167418 2.036 5.365 2.844 1.4337 -0.7516 1.1491 36948TIP3 H267419 2.175 5.331 2.794 0.4578 -3.6932 0.2693 36949TIP3 OH267420 2.502 7.661 2.571 -0.3081 0.2324 0.4555 36949TIP3 H167421 2.563 7.678 2.642 0.6576 -0.1951 -0.2396 36949TIP3 H267422 2.463 7.576 2.592 -0.7949 0.5876 0.9899 36950TIP3 OH267423 6.722 11.096 4.298 0.6280 -0.4246 0.3655 36950TIP3 H167424 6.648 11.046 4.263 1.6564 -1.9614 0.2400 36950TIP3 H267425 6.799 11.046 4.270 1.6756 0.6280 1.2534 36951TIP3 OH267426 1.216 1.474 12.209 0.4430 0.0167 0.0098 36951TIP3 H167427 1.220 1.380 12.227 0.6578 -0.1388 -0.7961 36951TIP3 H267428 1.125 1.489 12.183 0.1006 0.2644 1.2904 36952TIP3 OH267429 1.941 3.618 10.503 0.0147 -0.4743 -0.2072 36952TIP3 H167430 1.983 3.568 10.433 0.0684 -0.4916 -0.1621 36952TIP3 H267431 1.911 3.698 10.459 -0.8063 -0.9100 -0.4604 36953TIP3 OH267432 8.260 3.629 11.699 0.4414 -0.1422 0.6958 36953TIP3 H167433 8.248 3.575 11.778 2.8989 -1.1154 0.5050 36953TIP3 H267434 8.225 3.575 11.628 -3.2925 1.3874 1.1282 36954TIP3 OH267435 1.158 0.388 0.090 0.0918 0.2667 0.4386 36954TIP3 H167436 1.234 0.336 0.065 -0.2669 -0.2247 0.3585 36954TIP3 H267437 1.130 0.430 0.009 -2.6503 -3.3404 -0.7878 36955TIP3 OH267438 4.920 9.429 4.194 -0.3945 -0.7799 -0.6772 36955TIP3 H167439 4.850 9.489 4.220 1.4160 1.4827 -0.7167 36955TIP3 H267440 4.923 9.364 4.264 -1.4189 0.0648 0.1871 36956TIP3 OH267441 2.320 3.749 8.516 0.0287 -0.6375 0.5431 36956TIP3 H167442 2.396 3.728 8.570 -0.6503 -3.0358 0.6910 36956TIP3 H267443 2.338 3.705 8.432 -0.9183 -0.7468 0.3906 36957TIP3 OH267444 10.516 6.132 1.033 -0.3878 -0.0688 0.5883 36957TIP3 H167445 10.497 6.184 0.954 -0.9540 -1.5203 -0.2846 36957TIP3 H267446 10.554 6.195 1.094 1.8364 0.7985 -1.4823 36958TIP3 OH267447 3.605 7.801 12.840 -0.2355 -0.5139 0.3831 36958TIP3 H167448 3.688 7.752 12.847 -0.2838 -0.3068 3.3998 36958TIP3 H267449 3.538 7.733 12.832 0.0413 -0.7605 0.1052 36959TIP3 OH267450 11.463 5.962 12.826 0.4362 -0.4698 0.5070 36959TIP3 H167451 11.469 5.909 12.746 0.1546 0.0039 0.1682 36959TIP3 H267452 11.546 6.011 12.828 -0.6253 1.4989 -0.9213 36960TIP3 OH267453 2.669 10.041 2.769 0.1239 -0.1877 0.8723 36960TIP3 H167454 2.631 10.016 2.853 -0.3476 -0.5034 0.5717 36960TIP3 H267455 2.652 10.135 2.762 -0.9940 -0.3958 0.5596 36961TIP3 OH267456 9.771 1.497 3.989 0.4072 -0.1709 -0.1831 36961TIP3 H167457 9.791 1.475 3.898 -1.0948 -0.6988 -0.4035 36961TIP3 H267458 9.805 1.423 4.039 -0.3866 -0.7536 -0.4917 36962TIP3 OH267459 0.740 5.848 10.074 0.5962 -0.0033 0.0901 36962TIP3 H167460 0.722 5.778 10.136 0.3410 -0.1107 -0.1031 36962TIP3 H267461 0.822 5.823 10.031 2.1603 1.2804 2.1236 36963TIP3 OH267462 6.278 10.542 8.929 0.0594 0.2369 -0.5934 36963TIP3 H167463 6.341 10.531 8.858 0.3306 -0.9720 -0.1931 36963TIP3 H267464 6.218 10.468 8.920 -0.1428 0.2960 0.1989 36964TIP3 OH267465 8.162 6.261 3.180 -0.3502 0.2040 -0.5349 36964TIP3 H167466 8.076 6.221 3.194 -0.4371 -0.1406 -1.8843 36964TIP3 H267467 8.178 6.250 3.086 1.4476 -0.2988 -0.2004 36965TIP3 OH267468 11.089 1.958 2.844 0.2074 0.4813 0.6594 36965TIP3 H167469 11.092 1.879 2.790 -0.7799 2.1953 -2.1716 36965TIP3 H267470 11.007 1.951 2.892 -1.0637 0.7365 -1.3414 36966TIP3 OH267471 2.699 9.870 11.521 0.1027 0.3491 -0.1099 36966TIP3 H167472 2.719 9.777 11.533 1.6819 0.7980 1.0385 36966TIP3 H267473 2.628 9.886 11.583 -0.5356 -0.1793 -0.6807 36967TIP3 OH267474 8.493 11.481 12.805 -0.0959 0.1974 0.7582 36967TIP3 H167475 8.524 11.544 12.869 -0.1675 0.9632 0.0545 36967TIP3 H267476 8.444 11.416 12.856 0.8403 0.1410 1.6136 36968TIP3 OH267477 8.308 3.082 12.050 -0.1547 0.3373 0.0796 36968TIP3 H167478 8.395 3.086 12.092 -0.1280 2.2014 -0.0798 36968TIP3 H267479 8.247 3.100 12.121 -0.5840 -2.2720 0.4809 36969TIP3 OH267480 11.415 4.730 10.358 -0.0235 0.7428 0.2546 36969TIP3 H167481 11.418 4.723 10.453 -0.7045 2.4296 0.4204 36969TIP3 H267482 11.464 4.810 10.338 1.6422 -0.5059 -0.9698 36970TIP3 OH267483 10.089 2.592 0.187 0.1569 -0.2933 -0.6638 36970TIP3 H167484 10.068 2.514 0.238 -0.0984 0.8024 0.9862 36970TIP3 H267485 10.033 2.586 0.109 -0.3278 -1.4284 -0.2447 36971TIP3 OH267486 8.257 7.253 4.015 -0.1139 0.3804 -0.4841 36971TIP3 H167487 8.313 7.180 4.043 0.8877 1.2828 -0.0722 36971TIP3 H267488 8.214 7.282 4.095 -1.1681 -0.2737 -0.7909 36972TIP3 OH267489 8.889 1.880 10.710 -0.1183 -0.3758 0.7751 36972TIP3 H167490 8.956 1.907 10.648 -0.7264 0.1306 0.3332 36972TIP3 H267491 8.899 1.785 10.716 -0.1383 -0.4431 -0.1844 36973TIP3 OH267492 0.303 11.641 3.029 0.1737 -0.3709 0.3599 36973TIP3 H167493 0.262 11.557 3.053 -1.9730 0.7924 1.0809 36973TIP3 H267494 0.247 11.707 3.070 0.5026 1.5163 -2.0231 36974TIP3 OH267495 5.305 5.459 8.681 -0.6659 -0.3055 0.4613 36974TIP3 H167496 5.245 5.526 8.713 2.0919 2.3913 0.3393 36974TIP3 H267497 5.372 5.451 8.749 1.5091 0.4713 -1.4623 36975TIP3 OH267498 0.126 3.089 2.833 -0.2564 0.0866 0.3100 36975TIP3 H167499 0.217 3.088 2.804 -0.2250 1.2937 0.3095 36975TIP3 H267500 0.122 3.162 2.895 -1.4168 0.6110 -0.3575 36976TIP3 OH267501 1.261 2.959 12.745 -0.1700 0.5066 0.9447 36976TIP3 H167502 1.246 3.023 12.814 -0.2200 -0.6407 2.0331 36976TIP3 H267503 1.297 2.883 12.790 3.1826 0.9056 -0.7039 36977TIP3 OH267504 11.433 6.357 0.404 -0.2757 0.0761 0.7225 36977TIP3 H167505 11.521 6.390 0.421 -0.2401 -0.2834 1.2452 36977TIP3 H267506 11.420 6.288 0.469 0.8531 -3.1780 -2.1489 36978TIP3 OH267507 0.274 0.419 2.084 0.3495 0.0085 0.4079 36978TIP3 H167508 0.331 0.343 2.082 1.7563 1.0439 -1.3130 36978TIP3 H267509 0.189 0.387 2.056 0.8869 -0.9453 -0.1563 36979TIP3 OH267510 5.432 10.225 8.689 -0.1161 0.0103 -0.6913 36979TIP3 H167511 5.438 10.190 8.600 -2.0042 2.6305 -1.9892 36979TIP3 H267512 5.506 10.286 8.696 0.4603 -0.7340 -0.1586 36980TIP3 OH267513 7.252 8.441 0.415 -0.1133 -0.3715 -0.1775 36980TIP3 H167514 7.303 8.443 0.496 -0.7768 -1.1151 0.2808 36980TIP3 H267515 7.303 8.387 0.355 0.4819 0.3552 -0.3404 36981TIP3 OH267516 5.728 11.199 10.942 -0.4422 -0.4608 0.1380 36981TIP3 H167517 5.753 11.291 10.946 3.5765 -1.3806 -0.3689 36981TIP3 H267518 5.730 11.170 11.033 1.8233 -0.7769 0.0393 36982TIP3 OH267519 11.739 10.738 11.955 -0.4055 -0.0615 0.8653 36982TIP3 H167520 11.815 10.694 11.916 0.3086 1.1962 0.7539 36982TIP3 H267521 11.674 10.669 11.965 -0.4850 -0.5949 -2.1216 36983TIP3 OH267522 4.512 7.460 12.499 0.2215 -0.2071 -0.1276 36983TIP3 H167523 4.511 7.496 12.588 1.9100 0.6504 -0.4190 36983TIP3 H267524 4.424 7.423 12.487 -0.5156 0.9664 1.3470 36984TIP3 OH267525 3.830 1.342 0.481 -0.3689 0.0201 -0.0769 36984TIP3 H167526 3.768 1.375 0.415 -0.9667 1.1861 1.0225 36984TIP3 H267527 3.898 1.409 0.485 -0.6285 0.2462 0.8673 36985TIP3 OH267528 9.706 8.509 2.097 0.2959 0.1726 -0.2249 36985TIP3 H167529 9.799 8.493 2.114 0.0732 -0.1591 0.7203 36985TIP3 H267530 9.696 8.494 2.003 0.8251 -1.6842 -0.0258 36986TIP3 OH267531 2.992 11.061 11.975 0.1099 -0.3514 -0.1362 36986TIP3 H167532 2.949 11.048 12.060 0.3063 0.0126 0.0261 36986TIP3 H267533 2.983 10.978 11.930 0.4666 -0.7209 0.4617 36987TIP3 OH267534 0.496 7.418 9.909 -0.5601 0.0108 0.0260 36987TIP3 H167535 0.455 7.397 9.825 -0.9475 -0.0656 0.2305 36987TIP3 H267536 0.454 7.499 9.937 -0.1683 0.2329 -0.0292 36988TIP3 OH267537 8.972 6.422 3.212 -0.5403 0.1338 -0.1864 36988TIP3 H167538 8.996 6.377 3.293 -0.8543 2.2321 1.1392 36988TIP3 H267539 9.054 6.432 3.164 0.0041 0.6464 0.8288 36989TIP3 OH267540 3.407 10.933 0.412 0.0887 0.0065 0.1642 36989TIP3 H167541 3.482 10.880 0.385 0.0331 -0.3607 0.7155 36989TIP3 H267542 3.366 10.883 0.482 -0.7096 0.1753 -0.1709 36990TIP3 OH267543 0.818 6.526 9.907 -0.4103 -0.0772 -0.4286 36990TIP3 H167544 0.757 6.564 9.844 -2.1911 2.3358 2.4544 36990TIP3 H267545 0.785 6.438 9.922 -1.6830 0.3105 -0.7960 36991TIP3 OH267546 4.994 9.108 2.166 0.3104 0.3318 -0.1607 36991TIP3 H167547 5.061 9.040 2.157 0.0021 -0.0394 0.3193 36991TIP3 H267548 4.938 9.078 2.238 -0.3026 0.6966 -0.4733 36992TIP3 OH267549 3.839 1.855 0.403 0.1104 0.4321 0.1770 36992TIP3 H167550 3.816 1.871 0.495 -0.6657 -1.2418 0.3206 36992TIP3 H267551 3.877 1.767 0.403 -1.3465 -0.2531 -1.2994 36993TIP3 OH267552 1.050 8.767 4.210 0.0260 -0.0071 0.3903 36993TIP3 H167553 0.971 8.748 4.160 -1.0170 -0.7657 2.2258 36993TIP3 H267554 1.025 8.839 4.267 0.7583 -0.0591 0.7845 36994TIP3 OH267555 10.444 4.355 1.028 -0.4264 -0.2167 -0.0181 36994TIP3 H167556 10.362 4.319 1.061 -0.3571 -0.6549 -0.3287 36994TIP3 H267557 10.481 4.402 1.103 -0.3876 -1.0053 0.4702 36995TIP3 OH267558 1.893 1.079 10.635 0.0304 0.4368 -0.5981 36995TIP3 H167559 1.953 1.035 10.575 1.9974 0.5479 1.1757 36995TIP3 H267560 1.891 1.170 10.604 -1.6865 -0.1370 -2.4521 36996TIP3 OH267561 4.112 11.690 8.986 -0.1018 0.3763 -0.0160 36996TIP3 H167562 4.085 11.608 8.945 1.0656 0.6160 -1.3442 36996TIP3 H267563 4.059 11.696 9.065 -1.1345 -1.0131 -0.5652 36997TIP3 OH267564 10.251 6.017 9.618 -0.5753 -0.0074 -0.8053 36997TIP3 H167565 10.255 6.105 9.656 1.6394 0.0787 -1.0589 36997TIP3 H267566 10.214 6.030 9.531 0.3132 0.7978 -1.0808 36998TIP3 OH267567 5.656 0.825 2.038 0.0639 -0.1654 0.0547 36998TIP3 H167568 5.718 0.833 2.110 0.7944 1.5299 -0.7015 36998TIP3 H267569 5.652 0.731 2.019 1.3291 -0.4332 1.0324 36999TIP3 OH267570 8.971 1.630 3.390 0.5265 0.2032 0.0171 36999TIP3 H167571 8.945 1.694 3.323 0.6009 2.4422 1.9993 36999TIP3 H267572 8.892 1.579 3.406 -0.3233 1.5418 0.2230 37000TIP3 OH267573 5.936 3.694 1.026 0.2220 -0.1126 0.4772 37000TIP3 H167574 5.864 3.736 0.980 0.1552 0.8079 1.3907 37000TIP3 H267575 5.919 3.600 1.015 -2.3576 0.0054 2.4460 37001TIP3 OH267576 5.008 11.006 12.408 0.1683 -0.0676 -0.9492 37001TIP3 H167577 4.998 10.960 12.324 -0.8376 0.2823 -1.0345 37001TIP3 H267578 5.063 11.081 12.387 0.3746 -0.2756 -1.1731 37002TIP3 OH267579 8.839 8.909 1.923 0.4136 0.1497 0.5754 37002TIP3 H167580 8.797 8.826 1.903 0.4102 0.3635 -0.3346 37002TIP3 H267581 8.849 8.952 1.838 -1.5041 2.0099 1.2155 37003TIP3 OH267582 8.038 7.514 12.577 -0.2021 0.0022 -0.2007 37003TIP3 H167583 8.086 7.493 12.656 -0.4243 0.5664 0.0910 37003TIP3 H267584 7.996 7.432 12.552 0.5926 -0.3998 -0.2468 37004TIP3 OH267585 1.705 10.676 0.379 -0.3148 0.2044 0.8598 37004TIP3 H167586 1.760 10.601 0.399 -0.8297 0.2705 2.7000 37004TIP3 H267587 1.653 10.648 0.303 0.8503 -0.5640 0.3231 37005TIP3 OH267588 9.977 2.574 11.131 -0.5734 0.4301 -0.3642 37005TIP3 H167589 10.071 2.552 11.135 -0.8910 -0.8702 0.8879 37005TIP3 H267590 9.939 2.505 11.076 -1.0384 -0.0182 0.5085 37006TIP3 OH267591 10.745 7.889 10.388 -0.2729 -0.4167 -0.5873 37006TIP3 H167592 10.682 7.828 10.428 0.2879 1.0462 2.8831 37006TIP3 H267593 10.692 7.963 10.361 -0.3466 -0.0669 0.4503 37007TIP3 OH267594 0.929 9.683 1.252 -0.1858 -0.2337 0.4600 37007TIP3 H167595 0.930 9.727 1.166 -2.6660 1.1594 1.0482 37007TIP3 H267596 0.917 9.754 1.315 1.3717 -1.2551 1.9957 37008TIP3 OH267597 3.668 0.950 10.941 0.0911 -0.1299 -0.3645 37008TIP3 H167598 3.754 0.910 10.955 0.0490 -0.3988 -0.8283 37008TIP3 H267599 3.637 0.911 10.859 -1.6796 -2.1543 1.1377 37009TIP3 OH267600 10.740 0.344 3.880 0.6585 0.1078 0.3727 37009TIP3 H167601 10.698 0.423 3.845 1.0952 0.9811 1.6968 37009TIP3 H267602 10.738 0.281 3.809 0.2205 1.2981 -0.7024 37010TIP3 OH267603 10.598 9.903 1.814 0.3804 -0.1349 0.4171 37010TIP3 H167604 10.587 9.873 1.904 -0.9494 -0.9403 0.0073 37010TIP3 H267605 10.679 9.954 1.816 1.2751 -1.5242 1.7095 37011TIP3 OH267606 5.765 10.637 1.270 -0.3356 0.3350 -0.0359 37011TIP3 H167607 5.799 10.706 1.213 -0.5968 0.4717 -0.0317 37011TIP3 H267608 5.670 10.647 1.265 -0.3678 0.1531 0.1850 37012TIP3 OH267609 4.726 5.058 9.228 0.5378 -0.1647 -0.2446 37012TIP3 H167610 4.811 5.014 9.220 0.4410 -0.3243 -0.4011 37012TIP3 H267611 4.744 5.149 9.205 0.6535 -0.2139 -0.3495 37013TIP3 OH267612 1.978 2.106 12.087 0.1089 0.2752 -0.5523 37013TIP3 H167613 1.961 2.175 12.151 -1.6079 2.2356 -2.9229 37013TIP3 H267614 2.041 2.048 12.129 0.9797 2.8188 1.8778 37014TIP3 OH267615 2.584 4.395 8.989 0.3904 -0.3162 -0.2349 37014TIP3 H167616 2.539 4.394 9.073 -2.1303 0.1394 -1.5039 37014TIP3 H267617 2.634 4.476 8.990 -1.4396 0.8550 -0.0360 37015TIP3 OH267618 2.896 11.564 2.934 -0.4743 -0.1475 -0.1385 37015TIP3 H167619 2.833 11.587 2.866 1.6363 -0.8380 -2.4914 37015TIP3 H267620 2.905 11.644 2.987 -1.4787 0.7371 -1.2539 37016TIP3 OH267621 3.031 5.241 2.257 -0.3088 -0.2833 0.1979 37016TIP3 H167622 3.112 5.241 2.308 -0.5639 -0.3284 0.6165 37016TIP3 H267623 2.972 5.185 2.308 -1.0712 0.9031 0.6687 37017TIP3 OH267624 9.256 6.807 10.330 0.2446 0.0869 0.0004 37017TIP3 H167625 9.304 6.884 10.298 1.2654 -0.7883 -0.6507 37017TIP3 H267626 9.316 6.734 10.315 0.0201 -0.6254 2.2423 37018TIP3 OH267627 3.749 2.603 12.054 -0.3670 -0.2220 -0.3238 37018TIP3 H167628 3.806 2.583 11.979 0.0701 -0.6530 0.1229 37018TIP3 H267629 3.669 2.638 12.014 0.6631 1.6001 -0.9377 37019TIP3 OH267630 9.066 7.117 2.686 -0.3265 0.7998 -0.1203 37019TIP3 H167631 9.088 7.125 2.593 0.4472 0.2835 0.0144 37019TIP3 H267632 8.994 7.055 2.688 0.2640 0.0949 -0.3057 37020TIP3 OH267633 4.119 0.664 3.646 0.3820 0.0978 -0.8771 37020TIP3 H167634 4.136 0.680 3.553 -0.1932 -0.2739 -1.0520 37020TIP3 H267635 4.205 0.647 3.684 0.6966 0.9604 -1.2005 37021TIP3 OH267636 2.704 10.712 12.010 0.3066 -0.1811 -0.0766 37021TIP3 H167637 2.783 10.729 12.061 -0.5766 1.1909 0.8751 37021TIP3 H267638 2.731 10.724 11.919 1.3223 -0.3264 0.1917 37022TIP3 OH267639 6.823 2.541 1.107 0.1093 -0.0034 0.3641 37022TIP3 H167640 6.822 2.528 1.202 1.5579 -0.9605 0.2793 37022TIP3 H267641 6.870 2.465 1.073 -2.0709 -0.6975 -1.3354 37023TIP3 OH267642 8.858 5.036 9.146 -0.0565 0.7185 0.1801 37023TIP3 H167643 8.881 4.996 9.229 0.0180 1.0601 0.3273 37023TIP3 H267644 8.934 5.019 9.089 -0.2558 0.1806 0.0698 37024TIP3 OH267645 4.578 10.139 12.911 -0.0771 0.3168 0.3785 37024TIP3 H167646 4.623 10.057 12.889 0.7198 0.7675 0.2861 37024TIP3 H267647 4.524 10.158 12.834 -0.6919 -0.3918 0.6171 37025TIP3 OH267648 3.685 4.099 2.197 -0.6956 -0.0403 0.2791 37025TIP3 H167649 3.628 4.079 2.124 -1.1161 0.3116 0.5057 37025TIP3 H267650 3.645 4.055 2.272 0.8211 -2.1166 -0.0491 37026TIP3 OH267651 8.402 11.577 2.758 -0.2802 -0.2117 0.2220 37026TIP3 H167652 8.419 11.580 2.852 -0.5611 2.9266 0.2856 37026TIP3 H267653 8.424 11.665 2.727 -0.0973 -1.1796 -2.6866 37027TIP3 OH267654 7.402 1.338 2.006 0.2331 0.2973 -0.2572 37027TIP3 H167655 7.439 1.252 1.984 0.1430 0.1028 0.3446 37027TIP3 H267656 7.414 1.346 2.100 0.5719 1.1106 -0.3645 37028TIP3 OH267657 7.844 5.635 9.275 -0.2889 -0.5169 -0.4681 37028TIP3 H167658 7.907 5.608 9.209 -0.9183 -1.9154 -0.5435 37028TIP3 H267659 7.796 5.555 9.296 0.2368 -0.2594 2.0739 37029TIP3 OH267660 1.993 2.119 3.458 0.3972 0.2391 0.2165 37029TIP3 H167661 1.928 2.051 3.475 -0.1230 1.0358 1.5360 37029TIP3 H267662 2.062 2.074 3.410 -0.5728 -0.8955 -0.1794 37030TIP3 OH267663 11.847 5.046 12.413 -0.1600 0.2710 -0.2210 37030TIP3 H167664 11.816 5.087 12.494 1.3438 2.1583 -0.5245 37030TIP3 H267665 11.821 5.108 12.344 -0.6478 -0.8894 -1.1105 37031TIP3 OH267666 1.607 7.278 2.949 0.4540 0.1748 -0.2432 37031TIP3 H167667 1.551 7.349 2.981 0.2267 0.3182 -0.9423 37031TIP3 H267668 1.657 7.318 2.877 0.8891 -0.1674 -0.1374 37032TIP3 OH267669 2.982 8.068 0.559 0.2655 -0.3709 -0.3357 37032TIP3 H167670 3.050 8.018 0.605 0.2228 -0.8295 -0.7662 37032TIP3 H267671 2.900 8.022 0.581 0.3974 -1.5340 -2.0896 37033TIP3 OH267672 6.581 4.231 0.061 -0.0269 0.1659 0.0720 37033TIP3 H167673 6.669 4.260 0.037 -0.3047 1.0050 0.0397 37033TIP3 H267674 6.546 4.302 0.115 -0.4843 -0.4080 0.5341 37034TIP3 OH267675 3.874 11.687 1.132 0.1312 0.2564 0.1415 37034TIP3 H167676 3.782 11.680 1.109 0.2269 -0.1327 -0.1280 37034TIP3 H267677 3.899 11.775 1.103 -0.0153 0.1562 -0.3028 37035TIP3 OH267678 7.586 6.801 12.905 -0.7393 -0.0879 0.0433 37035TIP3 H167679 7.615 6.797 12.997 -1.6498 0.3167 0.3603 37035TIP3 H267680 7.548 6.888 12.896 1.6037 0.8518 -1.4405 37036TIP3 OH267681 6.691 0.174 4.127 0.1869 0.9017 -0.0816 37036TIP3 H167682 6.784 0.163 4.145 -0.2971 -0.3212 2.0128 37036TIP3 H267683 6.648 0.111 4.184 -1.9883 2.2055 -0.1675 37037TIP3 OH267684 4.266 2.887 4.325 -0.1219 0.0896 0.1598 37037TIP3 H167685 4.264 2.798 4.360 -0.2306 0.3069 0.7175 37037TIP3 H267686 4.175 2.918 4.333 -0.4761 -0.3629 -1.6664 37038TIP3 OH267687 7.262 9.620 10.491 0.4568 0.9159 0.7403 37038TIP3 H167688 7.217 9.565 10.554 0.0886 -0.2198 -0.4697 37038TIP3 H267689 7.290 9.559 10.422 1.8742 1.9317 0.3777 37039TIP3 OH267690 1.857 2.701 1.418 -0.1341 -0.2832 0.0215 37039TIP3 H167691 1.800 2.626 1.399 0.3280 -0.2490 -1.6593 37039TIP3 H267692 1.899 2.678 1.501 -0.7056 -1.4631 0.0139 37040TIP3 OH267693 2.767 9.229 3.624 -0.0176 0.6895 -0.1769 37040TIP3 H167694 2.677 9.233 3.657 -0.8763 -1.1289 -2.0418 37040TIP3 H267695 2.780 9.313 3.580 -0.8032 0.9904 0.1479 37041TIP3 OH267696 9.145 2.258 2.454 -0.4580 -0.4301 -0.1521 37041TIP3 H167697 9.110 2.186 2.507 0.7501 -1.3775 -0.5714 37041TIP3 H267698 9.238 2.260 2.478 -0.1502 -0.0783 -1.3433 37042TIP3 OH267699 2.209 7.959 3.091 0.4301 0.2985 -0.0724 37042TIP3 H167700 2.275 7.922 3.150 1.0608 0.3062 -0.7516 37042TIP3 H267701 2.204 8.051 3.118 -0.1919 0.0313 0.7659 37043TIP3 OH267702 10.262 3.463 8.921 0.5403 -0.1460 -0.1241 37043TIP3 H167703 10.356 3.458 8.901 0.3254 -0.1032 -1.1828 37043TIP3 H267704 10.230 3.373 8.910 0.4023 -0.1076 -0.0423 37044TIP3 OH267705 6.718 1.850 4.760 0.1607 -0.6739 0.2712 37044TIP3 H167706 6.645 1.794 4.734 -0.6282 -0.8388 2.6415 37044TIP3 H267707 6.788 1.789 4.784 0.1057 -0.5833 0.6636 37045TIP3 OH267708 1.821 0.353 3.518 0.7979 0.1317 -0.4397 37045TIP3 H167709 1.906 0.378 3.481 1.0762 1.6013 1.0792 37045TIP3 H267710 1.790 0.431 3.564 -0.6312 -0.8635 0.3957 37046TIP3 OH267711 8.594 3.104 11.542 0.0479 0.2014 -0.2877 37046TIP3 H167712 8.512 3.055 11.548 -0.3844 0.7821 -1.2574 37046TIP3 H267713 8.662 3.036 11.544 -0.3778 -0.2104 1.6665 37047TIP3 OH267714 1.765 1.534 11.544 0.5054 0.1211 -0.3565 37047TIP3 H167715 1.765 1.470 11.615 0.9623 0.4816 -0.0233 37047TIP3 H267716 1.756 1.482 11.465 2.6539 -0.5384 -0.2280 37048TIP3 OH267717 6.695 2.699 9.837 0.1837 -0.0061 -0.2090 37048TIP3 H167718 6.724 2.708 9.746 0.1986 -0.0115 -0.2049 37048TIP3 H267719 6.745 2.765 9.885 1.0222 -0.7642 -0.0108 37049TIP3 OH267720 0.015 10.871 0.281 -0.2944 -0.1087 -0.2844 37049TIP3 H167721 0.019 10.790 0.230 1.2192 -1.1865 1.4147 37049TIP3 H267722 0.052 10.937 0.223 -1.2094 -0.6801 -1.5787 37050TIP3 OH267723 3.505 3.851 3.610 -0.4998 0.2284 0.2837 37050TIP3 H167724 3.455 3.773 3.632 -1.3384 -0.0277 -2.2502 37050TIP3 H267725 3.449 3.924 3.637 -1.9738 -0.0626 -1.7613 37051TIP3 OH267726 0.213 9.532 3.670 0.2655 -0.1563 -0.2086 37051TIP3 H167727 0.265 9.499 3.597 2.5869 0.0978 1.2214 37051TIP3 H267728 0.253 9.616 3.692 -0.5468 -0.1015 1.1871 37052TIP3 OH267729 9.734 2.906 10.138 0.2015 -0.1743 -0.8852 37052TIP3 H167730 9.822 2.890 10.105 0.1103 -2.3377 -0.2454 37052TIP3 H267731 9.684 2.829 10.112 -0.0822 -1.7107 3.4118 37053TIP3 OH267732 5.792 5.081 1.491 0.9048 0.2178 -0.7899 37053TIP3 H167733 5.808 5.175 1.495 1.5295 0.1252 -1.0084 37053TIP3 H267734 5.709 5.073 1.444 0.2065 0.7046 0.3121 37054TIP3 OH267735 2.889 2.322 4.620 0.2373 -0.4284 0.2673 37054TIP3 H167736 2.916 2.266 4.693 -0.1888 1.0783 1.6433 37054TIP3 H267737 2.912 2.272 4.542 0.4756 -2.2139 1.4169 37055TIP3 OH267738 4.113 9.929 12.895 -0.8061 0.0846 0.1357 37055TIP3 H167739 4.194 9.969 12.925 -0.2697 1.4351 -2.7298 37055TIP3 H267740 4.048 9.954 12.960 0.3083 2.3689 0.4619 37056TIP3 OH267741 11.015 9.892 1.235 -0.1155 0.8191 0.0902 37056TIP3 H167742 11.104 9.857 1.241 -0.7435 -0.7340 0.9304 37056TIP3 H267743 11.018 9.952 1.161 2.0234 2.0413 1.0887 37057TIP3 OH267744 7.027 0.919 1.720 0.7955 0.4872 0.5206 37057TIP3 H167745 7.002 0.909 1.629 -0.5698 -0.5688 0.9796 37057TIP3 H267746 6.948 0.952 1.764 0.6319 -1.3491 1.7243 37058TIP3 OH267747 9.788 5.111 11.486 -0.2775 0.4644 0.1997 37058TIP3 H167748 9.779 5.074 11.399 -1.1553 0.9490 0.0733 37058TIP3 H267749 9.860 5.062 11.526 0.1599 0.2694 -0.8064 37059TIP3 OH267750 7.634 5.950 3.932 -0.0603 -0.3013 -0.5885 37059TIP3 H167751 7.675 5.924 3.849 1.1672 1.0303 -0.4295 37059TIP3 H267752 7.564 5.885 3.944 1.4609 -2.1981 -1.2688 37060TIP3 OH267753 10.446 6.928 5.139 -0.0007 0.1388 -0.0129 37060TIP3 H167754 10.456 7.022 5.122 1.2553 -0.0469 -0.3762 37060TIP3 H267755 10.501 6.912 5.216 -1.2302 -0.0786 0.8538 37061TIP3 OH267756 1.211 2.092 4.346 -0.2712 -0.0913 -0.2888 37061TIP3 H167757 1.247 2.078 4.258 -0.9844 -0.1044 -0.5886 37061TIP3 H267758 1.118 2.110 4.331 -0.0818 1.5819 0.3273 37062TIP3 OH267759 9.372 10.150 10.081 0.3613 0.1617 -0.1029 37062TIP3 H167760 9.464 10.136 10.059 0.2091 0.3647 -0.8958 37062TIP3 H267761 9.368 10.140 10.176 0.7627 -2.3546 -0.2945 37063TIP3 OH267762 6.992 9.953 0.227 -0.4539 -0.0707 -0.1745 37063TIP3 H167763 7.013 10.046 0.227 0.5171 -0.2470 1.7781 37063TIP3 H267764 6.928 9.943 0.297 -1.2298 -0.7544 -0.9609 37064TIP3 OH267765 1.453 2.999 0.869 -0.0114 0.8154 0.7256 37064TIP3 H167766 1.431 2.989 0.777 0.4879 1.5139 0.5208 37064TIP3 H267767 1.458 2.909 0.902 -0.4729 0.5697 0.1457 37065TIP3 OH267768 9.772 4.305 9.655 -0.0777 0.0044 -0.6501 37065TIP3 H167769 9.727 4.225 9.627 -0.3416 0.4459 -1.4976 37065TIP3 H267770 9.850 4.311 9.600 1.9265 -1.5397 1.7686 37066TIP3 OH267771 10.227 2.414 11.763 0.9045 0.2953 -0.3225 37066TIP3 H167772 10.282 2.488 11.788 0.9821 0.2121 -0.2486 37066TIP3 H267773 10.142 2.453 11.743 0.4758 0.2235 1.2497 37067TIP3 OH267774 11.677 0.782 10.723 -0.4033 0.3259 1.0094 37067TIP3 H167775 11.644 0.738 10.802 0.3632 1.8158 2.2221 37067TIP3 H267776 11.644 0.729 10.651 -1.2800 -1.0085 2.3161 37068TIP3 OH267777 8.471 0.695 11.518 0.5724 -0.2686 -0.0288 37068TIP3 H167778 8.564 0.698 11.542 0.4083 0.3165 0.5391 37068TIP3 H267779 8.470 0.727 11.427 0.7576 1.3368 0.4986 37069TIP3 OH267780 2.493 5.135 1.554 -0.4181 0.1234 -0.0820 37069TIP3 H167781 2.428 5.108 1.490 -0.8959 -1.8098 1.1144 37069TIP3 H267782 2.511 5.227 1.534 0.6013 -0.7455 -3.9086 37070TIP3 OH267783 5.865 5.430 11.627 0.1128 -0.1398 -0.0842 37070TIP3 H167784 5.839 5.501 11.685 -0.6852 -1.1142 0.8035 37070TIP3 H267785 5.784 5.380 11.613 0.2746 0.0598 -2.0518 37071TIP3 OH267786 11.905 5.897 11.317 -0.0571 0.2511 0.0291 37071TIP3 H167787 11.811 5.903 11.331 -0.2082 2.1866 -1.3984 37071TIP3 H267788 11.943 5.916 11.403 -0.9911 3.4101 -0.1226 37072TIP3 OH267789 8.916 5.988 10.722 0.4764 0.6229 -0.6439 37072TIP3 H167790 8.922 6.047 10.646 0.2480 0.4413 -0.8028 37072TIP3 H267791 8.828 6.000 10.756 0.4174 0.3493 -0.6959 37073TIP3 OH267792 1.389 11.648 1.327 0.1304 0.1475 0.2400 37073TIP3 H167793 1.457 11.673 1.390 0.2890 1.3902 -0.4037 37073TIP3 H267794 1.416 11.689 1.245 -0.4292 -0.9034 -0.4843 37074TIP3 OH267795 6.232 10.869 2.286 0.2628 -0.5284 0.1348 37074TIP3 H167796 6.242 10.802 2.219 2.9388 -1.1320 1.0152 37074TIP3 H267797 6.231 10.821 2.369 -1.9080 0.2816 0.6574 37075TIP3 OH267798 7.329 6.708 2.964 0.5647 -0.0120 -0.2079 37075TIP3 H167799 7.354 6.760 3.041 0.4675 2.1672 -1.5627 37075TIP3 H267800 7.411 6.694 2.917 0.6442 -1.4626 0.3100 37076TIP3 OH267801 4.423 1.551 12.238 0.1400 -0.0893 -0.0244 37076TIP3 H167802 4.421 1.457 12.222 -0.7145 0.0315 -0.7536 37076TIP3 H267803 4.430 1.560 12.333 1.6698 -0.8726 -0.0418 37077TIP3 OH267804 0.261 4.313 10.832 0.4015 0.2268 0.1497 37077TIP3 H167805 0.352 4.295 10.808 0.0609 0.4817 -1.4517 37077TIP3 H267806 0.267 4.374 10.905 1.5054 -1.1375 1.2496 37078TIP3 OH267807 4.007 6.444 9.379 -0.1322 -0.2017 0.3902 37078TIP3 H167808 3.999 6.377 9.310 -0.4222 -0.7787 0.9693 37078TIP3 H267809 3.923 6.440 9.425 0.9974 -1.7227 2.4706 37079TIP3 OH267810 7.041 10.801 10.372 -0.4555 -0.5661 -0.8084 37079TIP3 H167811 7.092 10.769 10.447 -1.3988 -0.9337 -0.3033 37079TIP3 H267812 6.951 10.774 10.391 -1.1184 1.3907 -0.9170 37080TIP3 OH267813 3.093 6.837 2.554 0.2240 -0.0594 0.3892 37080TIP3 H167814 3.155 6.892 2.506 2.2560 -2.6573 -0.2229 37080TIP3 H267815 3.026 6.815 2.490 0.9503 -0.5390 -0.2301 37081TIP3 OH267816 5.209 9.929 2.162 -0.1034 -0.5114 0.3174 37081TIP3 H167817 5.145 9.941 2.232 -1.8466 0.7414 -1.4013 37081TIP3 H267818 5.194 10.002 2.103 1.1672 -1.6316 -1.4867 37082TIP3 OH267819 6.464 2.599 9.656 0.1305 -0.3462 0.3579 37082TIP3 H167820 6.495 2.511 9.632 2.7243 0.6809 -0.3411 37082TIP3 H267821 6.532 2.633 9.714 -1.8881 0.4519 2.3832 37083TIP3 OH267822 5.784 6.905 0.079 -0.3588 0.2392 0.0151 37083TIP3 H167823 5.708 6.957 0.054 -0.5265 -0.6683 -1.5255 37083TIP3 H267824 5.851 6.928 0.015 0.5125 0.6668 1.0645 37084TIP3 OH267825 10.948 9.302 2.732 -0.1113 0.3740 -0.0645 37084TIP3 H167826 10.956 9.313 2.637 2.2888 2.0050 0.2247 37084TIP3 H267827 10.968 9.389 2.767 0.1184 -0.4545 1.9601 37085TIP3 OH267828 8.462 1.239 1.964 -0.7204 -0.4129 -0.0038 37085TIP3 H167829 8.487 1.197 1.881 -0.3359 1.2711 -0.7846 37085TIP3 H267830 8.370 1.263 1.953 -0.5290 0.2773 -0.1674 37086TIP3 OH267831 9.807 7.681 2.750 0.0311 -0.3691 0.6183 37086TIP3 H167832 9.719 7.667 2.715 0.2502 0.8501 -0.5354 37086TIP3 H267833 9.845 7.593 2.754 -0.8820 -0.8083 0.1299 37087TIP3 OH267834 3.436 6.478 8.416 -0.0465 0.8402 -0.0699 37087TIP3 H167835 3.376 6.417 8.373 -0.8247 1.6293 -0.1529 37087TIP3 H267836 3.431 6.557 8.363 0.9496 0.9802 0.0345 37088TIP3 OH267837 7.107 11.702 1.977 0.3929 -0.3146 -0.1089 37088TIP3 H167838 7.013 11.681 1.980 0.5724 -1.0293 0.8232 37088TIP3 H267839 7.112 11.779 1.919 -0.8633 0.2754 0.5150 37089TIP3 OH267840 10.982 10.631 9.162 0.0746 -0.3674 0.3637 37089TIP3 H167841 11.020 10.716 9.143 -1.1658 -0.1332 -1.2142 37089TIP3 H267842 10.993 10.620 9.257 0.5298 1.3974 0.5341 37090TIP3 OH267843 1.460 5.511 11.834 0.6781 0.0989 0.3685 37090TIP3 H167844 1.468 5.429 11.784 -1.6032 0.0023 0.0181 37090TIP3 H267845 1.382 5.553 11.797 1.0667 1.8217 1.4096 37091TIP3 OH267846 7.946 4.219 10.256 0.0757 0.0754 0.1604 37091TIP3 H167847 7.989 4.149 10.207 -0.0827 0.8951 -1.2100 37091TIP3 H267848 8.013 4.286 10.268 -0.6178 1.1423 -1.5477 37092TIP3 OH267849 3.368 10.561 3.296 0.3342 -0.1236 0.0277 37092TIP3 H167850 3.294 10.588 3.241 0.5068 -0.7380 -0.5292 37092TIP3 H267851 3.400 10.642 3.335 1.5413 0.6872 -2.4616 37093TIP3 OH267852 9.405 3.449 3.619 0.6672 -0.1575 0.3250 37093TIP3 H167853 9.361 3.429 3.536 1.5300 0.1755 -0.2326 37093TIP3 H267854 9.340 3.429 3.686 0.3915 -1.7656 -0.3580 37094TIP3 OH267855 5.613 5.964 10.988 -0.0267 0.2062 0.5653 37094TIP3 H167856 5.701 5.935 10.962 -0.9134 -0.7740 -1.5792 37094TIP3 H267857 5.582 6.016 10.914 -1.8064 -0.7178 0.6163 37095TIP3 OH267858 2.692 8.345 10.712 0.3348 -0.5951 0.2853 37095TIP3 H167859 2.712 8.398 10.789 -3.6933 1.5462 0.1261 37095TIP3 H267860 2.623 8.286 10.741 0.4362 -1.4561 -1.1384 37096TIP3 OH267861 4.532 9.502 10.312 -0.0763 0.3017 0.3106 37096TIP3 H167862 4.617 9.505 10.356 -0.5168 0.8295 1.1517 37096TIP3 H267863 4.548 9.539 10.225 0.3632 1.2811 0.7947 37097TIP3 OH267864 3.633 2.530 2.131 0.1338 -0.0337 0.1033 37097TIP3 H167865 3.611 2.437 2.134 1.3715 -0.3294 0.5740 37097TIP3 H267866 3.728 2.532 2.124 0.1360 1.2014 0.2437 37098TIP3 OH267867 8.744 8.336 10.136 -0.0827 -0.1231 0.0413 37098TIP3 H167868 8.830 8.368 10.163 0.4682 -0.8015 -0.8575 37098TIP3 H267869 8.714 8.283 10.211 0.4936 -0.2702 0.1717 37099TIP3 OH267870 10.999 3.183 1.034 -0.2103 -0.1846 0.3909 37099TIP3 H167871 11.002 3.148 1.124 -1.2697 0.2525 0.6139 37099TIP3 H267872 10.937 3.126 0.989 1.8861 -1.7301 -0.7000 37100TIP3 OH267873 1.063 11.885 3.943 0.3962 -0.2632 -0.0388 37100TIP3 H167874 1.059 11.791 3.962 1.9956 -0.5019 -0.7389 37100TIP3 H267875 1.155 11.902 3.925 0.2830 1.6148 0.8629 37101TIP3 OH267876 9.353 11.686 11.452 -0.4030 -0.1094 0.3824 37101TIP3 H167877 9.272 11.719 11.489 -0.3375 -0.0234 0.4484 37101TIP3 H267878 9.366 11.601 11.494 -0.4318 -0.1005 0.4093 37102TIP3 OH267879 9.505 3.377 12.179 0.2619 0.0076 0.1895 37102TIP3 H167880 9.520 3.288 12.210 0.7040 0.0258 0.0387 37102TIP3 H267881 9.420 3.402 12.216 1.0052 0.2335 1.8435 37103TIP3 OH267882 4.232 0.317 2.178 0.0314 0.0329 -0.4257 37103TIP3 H167883 4.184 0.265 2.114 1.0348 -2.5396 0.8080 37103TIP3 H267884 4.194 0.294 2.262 1.7032 -0.1250 0.3258 37104TIP3 OH267885 9.024 8.473 12.181 -0.1853 0.5647 0.0505 37104TIP3 H167886 8.951 8.412 12.190 1.4657 -1.4953 0.3304 37104TIP3 H267887 9.043 8.474 12.087 -0.3003 0.7428 0.0294 37105TIP3 OH267888 0.992 8.510 0.326 0.3254 0.3068 0.0663 37105TIP3 H167889 0.965 8.596 0.294 -0.3615 0.0042 -0.1814 37105TIP3 H267890 1.070 8.527 0.378 -0.2191 1.1766 0.6149 37106TIP3 OH267891 10.644 6.058 4.962 0.3309 -0.3553 -0.0575 37106TIP3 H167892 10.643 6.112 5.041 1.9964 2.8116 -2.0092 37106TIP3 H267893 10.551 6.040 4.945 -0.1196 -0.2533 2.0132 37107TIP3 OH267894 9.299 11.805 12.556 -0.2130 -0.7949 0.0906 37107TIP3 H167895 9.329 11.725 12.512 2.1710 0.1550 -0.1747 37107TIP3 H267896 9.293 11.779 12.649 1.8991 -0.9998 0.2233 37108TIP3 OH267897 10.706 1.172 4.140 -0.2219 0.2395 0.6745 37108TIP3 H167898 10.689 1.082 4.168 1.8713 0.6494 3.6421 37108TIP3 H267899 10.793 1.170 4.101 0.0632 1.0587 1.2410 37109TIP3 OH267900 0.539 9.027 10.191 0.1692 0.3904 -0.1665 37109TIP3 H167901 0.528 8.957 10.256 0.9483 -1.1855 -1.6479 37109TIP3 H267902 0.470 9.090 10.211 0.9372 0.4637 2.7558 37110TIP3 OH267903 11.047 7.559 8.819 0.2182 -0.1377 0.3141 37110TIP3 H167904 11.089 7.643 8.803 -1.2712 0.5548 -0.0841 37110TIP3 H267905 11.043 7.517 8.734 -0.3865 0.0374 0.2551 37111TIP3 OH267906 5.500 9.295 2.734 0.3521 0.9722 -0.3327 37111TIP3 H167907 5.580 9.260 2.775 0.7286 1.3921 -0.7073 37111TIP3 H267908 5.532 9.357 2.668 -0.2906 1.4131 -0.2362 37112TIP3 OH267909 5.442 8.103 3.260 -0.1549 -0.2418 -0.0599 37112TIP3 H167910 5.391 8.036 3.305 1.2799 -1.2340 0.1538 37112TIP3 H267911 5.469 8.163 3.330 -0.5682 -0.0310 -0.0841 37113TIP3 OH267912 5.212 2.633 0.698 -0.0461 -0.0832 -0.1123 37113TIP3 H167913 5.152 2.684 0.752 -0.6167 -0.8181 -0.0473 37113TIP3 H267914 5.177 2.640 0.609 -0.4926 -0.8751 -0.0081 37114TIP3 OH267915 6.568 5.301 4.967 -0.4614 -0.3624 0.1692 37114TIP3 H167916 6.629 5.305 5.041 -1.1534 -0.5612 0.7585 37114TIP3 H267917 6.610 5.241 4.905 -0.4168 -1.1325 0.9212 37115TIP3 OH267918 9.845 10.442 12.357 0.5157 0.0944 -0.0765 37115TIP3 H167919 9.754 10.471 12.366 0.5834 0.5423 -0.6857 37115TIP3 H267920 9.851 10.362 12.409 -0.4960 -0.5104 -0.8599 37116TIP3 OH267921 11.400 5.069 2.354 -0.3175 -0.6464 -0.1075 37116TIP3 H167922 11.411 5.054 2.260 -1.0311 -1.6597 -0.0530 37116TIP3 H267923 11.324 5.125 2.361 -0.0610 -0.2921 -0.1457 37117TIP3 OH267924 2.749 7.721 12.468 0.3149 0.0668 -0.4081 37117TIP3 H167925 2.801 7.682 12.538 1.1530 0.8931 -0.5432 37117TIP3 H267926 2.660 7.721 12.502 0.7353 0.6502 0.7701 37118TIP3 OH267927 11.022 1.162 2.704 0.2450 -0.2375 -0.9823 37118TIP3 H167928 11.029 1.128 2.793 0.9730 -1.0351 -1.3299 37118TIP3 H267929 11.054 1.091 2.648 0.9133 0.6727 -1.7993 37119TIP3 OH267930 6.326 0.872 10.720 -0.3487 0.2308 0.1621 37119TIP3 H167931 6.385 0.850 10.648 -1.0718 2.1921 -1.1059 37119TIP3 H267932 6.250 0.816 10.706 0.4187 -1.0075 0.7567 37120TIP3 OH267933 5.335 0.530 1.966 -0.4176 -0.4201 0.1030 37120TIP3 H167934 5.398 0.460 1.980 -1.3488 -1.2660 0.1179 37120TIP3 H267935 5.312 0.559 2.055 -1.5643 -1.4976 0.1790 37121TIP3 OH267936 6.716 6.211 12.357 0.3974 -0.5673 0.9937 37121TIP3 H167937 6.702 6.220 12.262 1.4535 -0.6893 0.8112 37121TIP3 H267938 6.715 6.117 12.372 0.0175 -0.5408 1.1464 37122TIP3 OH267939 7.675 6.152 0.386 0.3040 0.3635 0.2120 37122TIP3 H167940 7.626 6.070 0.389 0.6827 0.1001 -0.6116 37122TIP3 H267941 7.635 6.206 0.454 -0.1129 -0.4085 0.5910 37123TIP3 OH267942 2.557 3.616 12.575 -0.2393 0.0528 0.6058 37123TIP3 H167943 2.626 3.677 12.548 0.7789 -1.2601 0.1497 37123TIP3 H267944 2.517 3.587 12.492 -1.7670 1.2325 0.8836 37124TIP3 OH267945 5.970 6.002 0.924 0.0266 0.1553 -0.2885 37124TIP3 H167946 6.062 5.984 0.907 -0.1081 -1.9023 0.8592 37124TIP3 H267947 5.935 6.029 0.839 1.0000 -2.2238 -1.5368 37125TIP3 OH267948 6.302 6.233 3.710 -0.1008 -0.1045 -0.0472 37125TIP3 H167949 6.367 6.164 3.701 0.1028 0.0238 0.3915 37125TIP3 H267950 6.282 6.235 3.803 -2.0512 -1.3286 -0.3976 37126TIP3 OH267951 7.575 0.898 9.104 0.0120 0.0701 0.8880 37126TIP3 H167952 7.669 0.884 9.115 0.2450 -0.3743 -1.1767 37126TIP3 H267953 7.537 0.810 9.104 0.0197 0.0166 -1.1370 37127TIP3 OH267954 6.679 1.720 4.030 -0.4685 -0.2331 -0.3982 37127TIP3 H167955 6.609 1.785 4.019 -0.2680 -0.1502 -1.2495 37127TIP3 H267956 6.648 1.643 3.983 0.0025 -0.2027 -0.7654 37128TIP3 OH267957 9.830 6.580 11.959 -0.0248 -0.4196 -0.5356 37128TIP3 H167958 9.880 6.500 11.976 2.5459 0.8059 -1.6212 37128TIP3 H267959 9.826 6.624 12.044 -0.3533 -1.1216 -0.1822 37129TIP3 OH267960 1.229 8.545 11.773 -0.4694 0.1500 0.1051 37129TIP3 H167961 1.146 8.565 11.816 -0.4964 2.0777 -0.7348 37129TIP3 H267962 1.293 8.599 11.819 -0.1205 0.5521 -0.8371 37130TIP3 OH267963 10.309 5.674 0.432 -0.1312 -0.1927 -0.1333 37130TIP3 H167964 10.259 5.755 0.433 -0.9880 -0.6898 -0.7272 37130TIP3 H267965 10.372 5.683 0.502 0.5541 1.4618 -0.9227 37131TIP3 OH267966 6.136 1.040 10.841 -0.1183 0.8146 -0.3501 37131TIP3 H167967 6.096 1.029 10.755 0.6077 -1.6476 -0.4469 37131TIP3 H267968 6.227 1.011 10.830 -0.3815 -0.9960 1.4955 37132TIP3 OH267969 5.910 0.724 2.181 -0.0210 0.4096 -0.3386 37132TIP3 H167970 5.934 0.809 2.143 0.4932 0.9710 1.1544 37132TIP3 H267971 5.990 0.694 2.224 -0.5692 -0.2066 0.2727 37133TIP3 OH267972 1.863 4.996 0.333 -0.5034 -0.2659 0.4959 37133TIP3 H167973 1.843 4.925 0.272 -1.8486 0.2242 0.3305 37133TIP3 H267974 1.903 5.064 0.279 -0.5849 -0.3083 0.3827 37134TIP3 OH267975 11.243 5.411 0.198 -0.4792 0.4958 -0.1507 37134TIP3 H167976 11.279 5.393 0.110 -1.3851 0.1769 -0.4668 37134TIP3 H267977 11.235 5.506 0.201 -0.8048 0.4884 -0.5721 37135TIP3 OH267978 3.737 2.458 1.566 0.4890 -0.6128 -0.0674 37135TIP3 H167979 3.670 2.492 1.625 2.5069 1.0004 1.4649 37135TIP3 H267980 3.812 2.439 1.624 2.5273 0.9197 -2.0399 37136TIP3 OH267981 6.735 5.562 12.045 -0.1782 0.4901 -0.0905 37136TIP3 H167982 6.693 5.640 12.079 -0.6935 0.4831 -0.6857 37136TIP3 H267983 6.746 5.579 11.951 0.2342 0.0865 -0.1226 37137TIP3 OH267984 1.161 2.233 3.557 0.7726 -0.1989 -0.3009 37137TIP3 H167985 1.192 2.173 3.490 -0.7559 -0.8813 -0.4332 37137TIP3 H267986 1.226 2.227 3.627 1.0431 -1.4028 -0.6434 37138TIP3 OH267987 8.163 4.812 0.096 -0.6591 0.0081 -0.4081 37138TIP3 H167988 8.191 4.737 0.044 -1.7653 -0.7305 0.0426 37138TIP3 H267989 8.186 4.789 0.186 1.6230 1.4539 -0.5425 37139TIP3 OH267990 9.860 6.335 4.222 -0.3784 -0.9508 0.1081 37139TIP3 H167991 9.857 6.303 4.131 1.6011 -0.1579 -0.2941 37139TIP3 H267992 9.827 6.425 4.216 -0.1678 -0.8704 0.1601 37140TIP3 OH267993 6.285 2.591 2.549 -0.0969 0.6748 -0.0091 37140TIP3 H167994 6.290 2.628 2.461 0.0473 1.0655 0.1595 37140TIP3 H267995 6.376 2.582 2.576 -0.0980 -0.5462 -0.3426 37141TIP3 OH267996 6.977 7.284 11.228 0.0862 0.2396 0.2511 37141TIP3 H167997 6.888 7.264 11.198 -0.3142 1.3740 0.6084 37141TIP3 H267998 7.010 7.202 11.264 0.8836 -1.4665 -3.7968 37142TIP3 OH267999 11.219 10.594 12.879 -0.2414 0.1637 0.1384 37142TIP3 H168000 11.225 10.656 12.807 2.0724 0.6693 0.6907 37142TIP3 H268001 11.283 10.624 12.943 -1.8643 -0.5366 2.2352 37143TIP3 OH268002 6.977 3.642 3.495 0.4649 -0.1735 -0.0195 37143TIP3 H168003 7.010 3.578 3.558 -1.7340 -2.8729 -1.3512 37143TIP3 H268004 6.972 3.593 3.412 -1.6185 1.6106 -1.0510 37144TIP3 OH268005 8.696 2.087 10.005 -0.3125 0.2520 0.7215 37144TIP3 H168006 8.786 2.056 9.992 -0.3796 0.2409 0.2450 37144TIP3 H268007 8.703 2.157 10.070 0.1025 0.5462 0.3662 37145TIP3 OH268008 5.230 0.563 3.422 0.4949 0.5290 -0.2190 37145TIP3 H168009 5.279 0.588 3.501 1.6453 -1.8371 -0.0884 37145TIP3 H268010 5.151 0.616 3.425 0.0842 -0.0681 3.0095 37146TIP3 OH268011 4.626 2.103 11.451 0.7942 0.0280 -0.1647 37146TIP3 H168012 4.676 2.109 11.532 -0.5979 -1.1049 0.8353 37146TIP3 H268013 4.534 2.099 11.480 0.3016 -1.1093 -1.7453 37147TIP3 OH268014 11.636 3.377 0.882 0.1916 0.3773 0.0152 37147TIP3 H168015 11.720 3.412 0.912 0.2741 -0.0107 0.2382 37147TIP3 H268016 11.575 3.395 0.954 0.2265 0.0923 0.1153 37148TIP3 OH268017 1.709 5.995 3.431 0.2637 0.0030 0.1644 37148TIP3 H168018 1.751 6.004 3.516 0.1806 -1.7810 0.4394 37148TIP3 H268019 1.780 6.005 3.367 1.2432 -3.0397 0.6230 37149TIP3 OH268020 10.066 1.725 3.920 -0.8449 -0.4031 -0.3779 37149TIP3 H168021 10.074 1.666 3.845 3.6276 0.7017 -1.0872 37149TIP3 H268022 10.136 1.789 3.908 1.2312 -0.9371 5.3708 37150TIP3 OH268023 8.673 7.496 3.715 0.4490 -0.2950 -0.2579 37150TIP3 H168024 8.659 7.590 3.701 1.4562 -0.2698 -1.2130 37150TIP3 H268025 8.603 7.470 3.776 -0.7406 0.7674 -1.1293 37151TIP3 OH268026 9.133 11.745 0.447 0.5686 -0.3053 -0.0506 37151TIP3 H168027 9.117 11.816 0.510 0.5581 -0.8620 0.5774 37151TIP3 H268028 9.084 11.771 0.369 -0.2367 -0.0955 0.5142 37152TIP3 OH268029 2.539 4.551 11.390 -0.5203 -0.0986 0.2605 37152TIP3 H168030 2.453 4.587 11.415 -1.4211 -2.0701 0.1449 37152TIP3 H268031 2.589 4.628 11.363 -1.5311 1.3820 2.2763 37153TIP3 OH268032 10.337 8.955 1.477 -0.4415 -0.2629 -0.0686 37153TIP3 H168033 10.410 9.011 1.503 0.2828 -1.1811 -0.1020 37153TIP3 H268034 10.300 8.998 1.400 -0.5044 0.6779 0.4742 37154TIP3 OH268035 5.673 5.130 12.331 -0.0598 0.0815 -0.0111 37154TIP3 H168036 5.615 5.141 12.256 0.9228 -2.1878 -1.1865 37154TIP3 H268037 5.748 5.186 12.312 -0.4582 0.6278 0.0045 37155TIP3 OH268038 10.267 7.540 3.935 -0.7843 0.0648 0.4620 37155TIP3 H168039 10.235 7.629 3.946 0.7036 0.6978 -0.0784 37155TIP3 H268040 10.296 7.515 4.023 -0.2671 0.5072 0.4248 37156TIP3 OH268041 6.993 7.470 12.311 -0.1227 0.1788 0.3552 37156TIP3 H168042 6.994 7.389 12.259 -1.9809 0.6015 -0.3955 37156TIP3 H268043 6.909 7.469 12.355 -0.0181 1.5352 0.6275 37157TIP3 OH268044 1.389 9.528 9.682 0.2389 0.5190 0.0254 37157TIP3 H168045 1.296 9.518 9.661 -0.4276 -0.1287 2.8250 37157TIP3 H268046 1.410 9.618 9.657 -0.7373 0.2370 -1.9244 37158TIP3 OH268047 0.338 4.932 9.663 -0.2863 0.1434 0.2715 37158TIP3 H168048 0.254 4.954 9.704 -0.5018 0.2982 -0.2465 37158TIP3 H268049 0.315 4.896 9.578 0.1881 0.5966 -0.0564 37159TIP3 OH268050 0.974 1.906 1.941 0.0262 0.5120 0.2810 37159TIP3 H168051 0.998 1.828 1.991 -3.0479 0.0734 1.2817 37159TIP3 H268052 0.996 1.884 1.851 0.8806 -0.7711 0.7710 37160TIP3 OH268053 6.262 6.021 11.092 -0.2397 0.0880 0.5094 37160TIP3 H168054 6.282 5.944 11.039 -0.7014 0.1006 0.3064 37160TIP3 H268055 6.284 5.996 11.181 -1.9627 -0.9025 0.7181 37161TIP3 OH268056 4.705 11.020 2.226 0.5520 0.5241 0.4387 37161TIP3 H168057 4.677 11.110 2.241 -0.4173 0.0664 1.6133 37161TIP3 H268058 4.633 10.967 2.262 2.0623 -0.7131 1.7812 37162TIP3 OH268059 7.510 11.821 10.183 -0.1963 0.7647 0.9508 37162TIP3 H168060 7.536 11.733 10.155 -0.9350 1.0497 -0.8133 37162TIP3 H268061 7.579 11.849 10.242 0.6628 -0.5584 0.6186 37163TIP3 OH268062 2.363 9.242 4.742 0.3135 0.6255 -0.6734 37163TIP3 H168063 2.282 9.285 4.770 -0.0412 -0.6278 0.3150 37163TIP3 H268064 2.430 9.311 4.749 -0.2100 1.0181 1.0066 37164TIP3 OH268065 8.124 5.116 4.325 0.3166 0.1283 0.3309 37164TIP3 H168066 8.191 5.061 4.284 -0.4122 -0.4898 -0.0639 37164TIP3 H268067 8.128 5.092 4.418 0.3082 -0.2699 0.2307 37165TIP3 OH268068 10.961 2.062 2.326 -1.1847 -0.2556 -0.5600 37165TIP3 H168069 10.927 2.015 2.249 -2.4665 -0.8553 0.3479 37165TIP3 H268070 10.889 2.117 2.355 0.0155 1.7062 -1.0710 37166TIP3 OH268071 9.314 2.037 11.210 0.7936 0.3310 -0.1892 37166TIP3 H168072 9.406 2.020 11.187 0.6140 0.9247 -1.4013 37166TIP3 H268073 9.266 1.962 11.174 0.5369 1.1570 -1.6079 37167TIP3 OH268074 8.340 11.557 1.079 -0.5376 0.1237 -0.6065 37167TIP3 H168075 8.386 11.490 1.130 1.3426 1.4851 -0.4299 37167TIP3 H268076 8.254 11.517 1.060 0.9748 -2.9695 -1.7718 37168TIP3 OH268077 7.709 7.614 12.145 0.2992 0.9131 0.1144 37168TIP3 H168078 7.628 7.577 12.181 0.2078 0.4702 -0.5320 37168TIP3 H268079 7.749 7.542 12.096 0.8873 1.2426 0.1001 37169TIP3 OH268080 11.604 0.173 2.878 -1.0446 0.7475 -0.1874 37169TIP3 H168081 11.652 0.192 2.959 -0.7611 -0.1255 -0.1425 37169TIP3 H268082 11.512 0.187 2.901 -0.9155 1.1375 0.1013 37170TIP3 OH268083 11.070 3.868 9.810 -0.4199 -0.5169 -0.5546 37170TIP3 H168084 11.147 3.819 9.838 0.1757 0.4928 -0.3629 37170TIP3 H268085 11.012 3.868 9.886 0.6467 1.1409 0.3285 37171TIP3 OH268086 6.424 11.712 1.787 -0.4205 0.1458 0.2990 37171TIP3 H168087 6.420 11.703 1.692 0.6942 -0.3804 0.2821 37171TIP3 H268088 6.503 11.763 1.803 0.4190 -1.3159 1.0030 37172TIP3 OH268089 1.060 4.981 8.171 -0.2326 0.1073 0.1982 37172TIP3 H168090 1.023 4.910 8.225 -1.0517 1.3775 1.3744 37172TIP3 H268091 1.110 5.034 8.232 -0.0093 0.8055 -0.5780 37173TIP3 OH268092 3.155 5.768 0.951 0.1428 -0.2942 0.0009 37173TIP3 H168093 3.210 5.750 0.875 1.2910 -2.1248 1.1750 37173TIP3 H268094 3.112 5.684 0.969 -2.7110 0.9470 -0.5597 37174TIP3 OH268095 3.524 0.659 8.634 -0.0340 -0.0655 0.2776 37174TIP3 H168096 3.470 0.735 8.658 0.0006 0.0872 -0.1182 37174TIP3 H268097 3.602 0.697 8.593 -0.5261 -0.3251 -0.9713 37175TIP3 OH268098 7.136 0.793 8.583 -0.9913 -0.2284 0.2199 37175TIP3 H168099 7.069 0.860 8.578 0.3441 1.1438 0.0077 37175TIP3 H268100 7.090 0.711 8.562 -3.0547 0.2811 2.3543 37176TIP3 OH268101 1.754 4.783 2.306 0.0460 0.2322 0.3181 37176TIP3 H168102 1.821 4.851 2.313 -0.9392 1.0694 2.1649 37176TIP3 H268103 1.704 4.807 2.227 1.0493 0.3664 -0.2971 37177TIP3 OH268104 10.431 10.483 0.265 1.0918 -0.5927 0.0976 37177TIP3 H168105 10.369 10.553 0.245 2.7601 1.4151 1.5825 37177TIP3 H268106 10.377 10.413 0.302 -0.2862 1.1917 1.6241 37178TIP3 OH268107 4.035 11.832 0.657 -0.1193 -0.1755 -0.1971 37178TIP3 H168108 3.990 11.835 0.572 -1.8160 2.2594 0.6800 37178TIP3 H268109 3.987 11.765 0.706 -0.5865 -0.0172 -0.4264 37179TIP3 OH268110 4.071 11.322 11.209 0.3021 0.0538 -0.2642 37179TIP3 H168111 4.015 11.260 11.256 -0.0951 -0.9231 -1.9713 37179TIP3 H268112 4.159 11.302 11.240 0.2818 -1.9179 -1.2906 37180TIP3 OH268113 9.192 5.900 11.613 0.0980 0.3983 -0.2275 37180TIP3 H168114 9.102 5.931 11.629 -0.1122 -0.1168 -0.3780 37180TIP3 H268115 9.181 5.826 11.553 0.5642 -0.1606 0.3645 37181TIP3 OH268116 7.895 11.189 9.373 0.1711 -0.0584 -0.4955 37181TIP3 H168117 7.955 11.169 9.301 1.0105 -1.6193 0.5749 37181TIP3 H268118 7.823 11.128 9.362 1.6213 -2.2819 1.4684 37182TIP3 OH268119 11.823 3.433 7.799 0.1559 -0.4954 0.0080 37182TIP3 H168120 11.761 3.378 7.750 -0.1155 0.7706 -1.1505 37182TIP3 H268121 11.909 3.411 7.763 -0.0176 0.2565 -0.8863 37183TIP3 OH268122 0.105 4.557 10.747 0.2362 0.0453 -0.3237 37183TIP3 H168123 0.120 4.463 10.753 -1.9600 -0.3887 -0.7064 37183TIP3 H268124 0.190 4.597 10.766 0.6125 -1.9188 2.6000 37184TIP3 OH268125 10.946 4.104 10.259 -0.4807 0.3720 -0.5682 37184TIP3 H168126 10.900 4.023 10.283 0.5067 0.0965 0.4608 37184TIP3 H268127 10.881 4.173 10.273 -0.8332 -0.0860 0.1034 37185TIP3 OH268128 7.329 11.110 1.984 -0.4753 -0.1263 0.2528 37185TIP3 H168129 7.399 11.161 1.944 -0.9333 -0.1992 -0.6570 37185TIP3 H268130 7.295 11.055 1.914 -1.6470 0.1218 0.5959 37186TIP3 OH268131 9.635 10.252 9.774 0.0185 0.0243 -0.1483 37186TIP3 H168132 9.630 10.178 9.835 -0.7873 1.0752 1.0855 37186TIP3 H268133 9.544 10.275 9.756 0.2176 -0.3965 -1.9728 37187TIP3 OH268134 1.852 4.033 3.313 0.0624 -0.3897 0.2097 37187TIP3 H168135 1.780 4.075 3.267 0.1211 -0.9045 -0.3651 37187TIP3 H268136 1.921 4.023 3.247 0.4534 -0.3941 0.6147 37188TIP3 OH268137 6.250 5.697 1.125 -0.5709 -0.2664 -0.0525 37188TIP3 H168138 6.316 5.682 1.193 0.1994 0.6723 -0.5623 37188TIP3 H268139 6.251 5.792 1.113 -0.9073 -0.3967 -1.1730 37189TIP3 OH268140 9.562 3.433 7.912 -0.3351 -0.2360 -0.3796 37189TIP3 H168141 9.486 3.488 7.929 0.5355 0.3161 2.0702 37189TIP3 H268142 9.528 3.344 7.913 -1.2907 0.0781 -1.6315 37190TIP3 OH268143 3.760 6.541 12.807 -0.3179 -0.2092 -0.2317 37190TIP3 H168144 3.784 6.550 12.715 0.9812 0.4302 0.1481 37190TIP3 H268145 3.680 6.593 12.817 -0.8426 -0.8316 -1.1297 37191TIP3 OH268146 9.542 11.778 12.241 -0.5179 -0.2698 0.2517 37191TIP3 H168147 9.530 11.861 12.194 0.6787 -0.9565 -1.3919 37191TIP3 H268148 9.558 11.804 12.332 0.0049 1.3315 -0.2577 37192TIP3 OH268149 4.735 9.057 9.777 -0.1491 0.0709 -0.2330 37192TIP3 H168150 4.745 9.020 9.864 -1.5924 -0.7369 -0.3848 37192TIP3 H268151 4.646 9.035 9.751 -0.3993 1.9312 -1.1530 37193TIP3 OH268152 9.625 2.187 4.573 -0.5418 -0.0205 0.8815 37193TIP3 H168153 9.674 2.128 4.630 -1.6154 -1.1994 0.6381 37193TIP3 H268154 9.684 2.261 4.557 0.4721 -0.5697 1.9792 37194TIP3 OH268155 6.313 8.529 12.149 0.7556 -0.6116 0.6859 37194TIP3 H168156 6.242 8.505 12.090 0.4940 -0.3147 0.8742 37194TIP3 H268157 6.359 8.600 12.103 1.0942 -0.9879 0.4444 37195TIP3 OH268158 1.810 8.194 10.737 -0.0559 0.3120 -0.2625 37195TIP3 H168159 1.740 8.221 10.797 0.9235 2.4905 -0.0231 37195TIP3 H268160 1.797 8.248 10.659 -0.7816 -1.8742 -1.7741 37196TIP3 OH268161 9.492 8.440 11.397 -0.2958 0.1886 0.4458 37196TIP3 H168162 9.472 8.479 11.481 -2.8502 2.6865 -1.1453 37196TIP3 H268163 9.537 8.509 11.348 -1.1209 -0.2690 -1.0354 37197TIP3 OH268164 3.923 7.507 10.151 -0.2314 -0.0880 0.4097 37197TIP3 H168165 3.862 7.579 10.165 -0.9384 -0.5115 -0.3493 37197TIP3 H268166 3.871 7.428 10.168 0.0011 -0.4681 -0.5632 37198TIP3 OH268167 2.784 10.604 1.477 -0.3542 -0.1866 -0.5203 37198TIP3 H168168 2.702 10.563 1.504 0.0992 -0.8597 -0.1395 37198TIP3 H268169 2.852 10.547 1.512 0.3424 1.6421 1.3155 37199TIP3 OH268170 3.326 10.765 9.326 -1.4337 0.1612 0.2969 37199TIP3 H168171 3.406 10.756 9.377 -3.2316 -0.9880 3.1233 37199TIP3 H268172 3.355 10.808 9.245 1.5897 2.3773 2.3042 37200TIP3 OH268173 3.184 7.462 3.080 0.4970 0.2125 -0.1317 37200TIP3 H168174 3.211 7.452 3.171 -0.7438 0.1959 0.2578 37200TIP3 H268175 3.109 7.404 3.070 1.6440 -1.0993 -1.6662 37201TIP3 OH268176 6.996 10.156 8.359 -0.2264 -0.1423 0.3783 37201TIP3 H168177 7.075 10.143 8.307 -0.8090 0.3529 -0.6590 37201TIP3 H268178 6.944 10.218 8.308 -0.5691 0.8158 1.8290 37202TIP3 OH268179 0.677 1.598 12.701 0.3082 -0.0623 0.5224 37202TIP3 H168180 0.752 1.557 12.744 1.6523 0.9586 -0.7094 37202TIP3 H268181 0.649 1.534 12.636 0.8154 -0.0428 0.2763 37203TIP3 OH268182 8.087 11.772 11.062 0.0350 -0.1139 0.0665 37203TIP3 H168183 8.013 11.713 11.078 -0.6952 -0.1187 -2.7754 37203TIP3 H268184 8.163 11.725 11.094 -0.7227 -2.0142 -0.7834 37204TIP3 OH268185 4.515 5.971 3.126 -0.2805 -0.8045 0.1404 37204TIP3 H168186 4.508 5.910 3.200 0.3963 0.0961 0.9613 37204TIP3 H268187 4.605 6.003 3.129 -1.0513 1.4896 0.7575 37205TIP3 OH268188 0.467 9.360 0.806 -0.1282 1.0976 -0.0388 37205TIP3 H168189 0.494 9.448 0.781 0.1443 0.6805 -1.3043 37205TIP3 H268190 0.449 9.366 0.900 0.1397 2.4275 -0.0509 37206TIP3 OH268191 8.201 3.003 1.834 0.0135 0.6796 0.6122 37206TIP3 H168192 8.145 2.939 1.877 -1.8160 1.4603 -0.4907 37206TIP3 H268193 8.269 3.024 1.899 -0.2197 -1.2245 1.5233 37207TIP3 OH268194 3.164 8.584 1.933 -0.4643 0.2318 -0.4049 37207TIP3 H168195 3.196 8.664 1.893 1.4875 0.4677 1.3959 37207TIP3 H268196 3.081 8.608 1.974 0.8156 1.8639 1.4453 37208TIP3 OH268197 11.725 10.169 9.260 -0.2438 0.0842 0.4576 37208TIP3 H168198 11.730 10.114 9.339 -0.8143 -0.6682 -0.0149 37208TIP3 H268199 11.806 10.220 9.261 0.6265 -1.2570 0.5611 37209TIP3 OH268200 2.121 2.605 2.488 -0.1240 -0.0358 -0.4055 37209TIP3 H168201 2.149 2.669 2.423 0.2847 -0.5358 -0.7245 37209TIP3 H268202 2.025 2.604 2.482 -0.0472 -1.2588 -2.1664 37210TIP3 OH268203 9.565 6.307 12.046 0.1337 0.5089 -0.1572 37210TIP3 H168204 9.548 6.400 12.028 -3.2240 -0.0141 -0.2227 37210TIP3 H268205 9.632 6.282 11.982 -0.0278 2.4959 -1.1680 37211TIP3 OH268206 0.162 5.787 12.441 0.2288 0.1422 0.0952 37211TIP3 H168207 0.163 5.876 12.476 0.6391 0.8774 -1.6871 37211TIP3 H268208 0.213 5.792 12.361 -0.1099 -1.6134 -0.2721 37212TIP3 OH268209 2.847 5.659 11.832 0.0680 -0.1943 -0.5463 37212TIP3 H168210 2.792 5.662 11.754 -0.7902 0.6416 0.0475 37212TIP3 H268211 2.833 5.572 11.868 -1.8009 0.3556 0.1896 37213TIP3 OH268212 5.785 7.953 4.455 -0.4688 0.0910 0.1482 37213TIP3 H168213 5.762 7.901 4.532 0.7452 -0.4956 0.1461 37213TIP3 H268214 5.877 7.933 4.440 -0.5709 0.5371 -1.2016 37214TIP3 OH268215 6.476 10.854 1.309 -0.1850 -0.1647 0.2720 37214TIP3 H168216 6.485 10.826 1.400 -1.5393 -0.9530 0.1927 37214TIP3 H268217 6.391 10.819 1.282 0.7556 -1.0337 -1.6811 37215TIP3 OH268218 6.601 6.270 10.783 0.1472 -0.3141 0.0531 37215TIP3 H168219 6.560 6.234 10.705 -0.1113 -0.7036 0.3666 37215TIP3 H268220 6.695 6.253 10.771 0.2295 0.6034 -0.6768 37216TIP3 OH268221 1.424 4.300 10.923 -0.2726 0.0038 0.0358 37216TIP3 H168222 1.329 4.290 10.918 -0.4737 1.2434 0.8973 37216TIP3 H268223 1.458 4.219 10.887 -1.6710 -0.9455 0.7402 37217TIP3 OH268224 10.319 9.806 8.206 -0.4906 -0.1008 0.0022 37217TIP3 H168225 10.366 9.880 8.166 0.3471 -0.4905 0.2308 37217TIP3 H268226 10.341 9.731 8.150 -2.9930 0.1587 -1.4432 37218TIP3 OH268227 9.727 5.539 11.412 0.3418 -0.2657 0.0916 37218TIP3 H168228 9.633 5.541 11.393 0.4763 2.1626 -0.7887 37218TIP3 H268229 9.740 5.613 11.471 1.5569 -1.2826 1.1382 37219TIP3 OH268230 3.495 3.379 1.163 0.1046 0.6042 0.3826 37219TIP3 H168231 3.506 3.341 1.250 -2.0898 0.0975 0.4918 37219TIP3 H268232 3.484 3.304 1.105 -0.8021 0.9782 0.0546 37220TIP3 OH268233 5.751 10.025 2.183 -0.0949 0.4113 0.1374 37220TIP3 H168234 5.678 9.968 2.208 -1.9083 1.9334 -1.3070 37220TIP3 H268235 5.726 10.111 2.219 1.7138 0.6784 0.8197 37221TIP3 OH268236 10.681 5.938 11.672 -0.6488 -0.4270 0.1243 37221TIP3 H168237 10.666 5.928 11.578 -1.7301 0.9402 0.1131 37221TIP3 H268238 10.593 5.942 11.710 -0.2645 0.9200 0.9386 37222TIP3 OH268239 11.120 1.198 9.159 0.3287 0.3381 -0.1846 37222TIP3 H168240 11.203 1.238 9.133 1.0159 -1.3273 -0.6975 37222TIP3 H268241 11.078 1.263 9.216 2.8164 0.5159 1.5877 37223TIP3 OH268242 11.139 11.396 0.225 0.0283 0.2726 0.1429 37223TIP3 H168243 11.172 11.458 0.160 -0.3890 -0.0606 -0.3922 37223TIP3 H268244 11.184 11.421 0.306 -1.6024 2.5809 0.4408 37224TIP3 OH268245 6.138 3.504 2.963 -0.2443 0.0909 -0.4058 37224TIP3 H168246 6.167 3.412 2.963 0.8761 0.4268 -0.3917 37224TIP3 H268247 6.201 3.548 2.906 -0.6066 0.8998 -0.1881 37225TIP3 OH268248 -0.026 8.938 1.336 0.1694 0.2769 -0.3324 37225TIP3 H168249 0.014 8.933 1.423 0.0684 2.2697 -0.1095 37225TIP3 H268250 0.039 8.983 1.282 0.0248 -0.4849 -1.1680 37226TIP3 OH268251 11.320 3.983 9.277 0.3693 -0.2088 -0.9190 37226TIP3 H168252 11.260 3.917 9.311 1.0260 -0.5407 -0.3787 37226TIP3 H268253 11.265 4.041 9.225 -0.2473 -1.0766 -1.2511 37227TIP3 OH268254 0.621 5.834 9.324 -0.5293 -0.7861 -0.5831 37227TIP3 H168255 0.645 5.749 9.360 0.6318 -0.7798 -1.2921 37227TIP3 H268256 0.635 5.895 9.397 -2.0831 -1.2673 0.1598 37228TIP3 OH268257 4.499 3.113 2.232 -0.0379 -0.4151 -0.2938 37228TIP3 H168258 4.521 3.075 2.317 -0.0390 1.6020 0.6652 37228TIP3 H268259 4.404 3.121 2.232 -0.2828 -2.5681 -1.5112 37229TIP3 OH268260 6.458 2.718 9.980 0.0135 -0.1792 -0.4933 37229TIP3 H168261 6.495 2.719 10.068 -0.2357 2.3439 -0.3625 37229TIP3 H268262 6.533 2.708 9.922 0.3366 -0.2430 -0.0628 37230TIP3 OH268263 7.473 0.008 8.905 0.3468 0.0439 0.1461 37230TIP3 H168264 7.503 0.099 8.894 -0.6942 0.2386 -1.3373 37230TIP3 H268265 7.430 -0.013 8.822 0.4536 -1.7777 0.5184 37231TIP3 OH268266 7.747 2.986 3.243 -1.0514 -0.0416 -0.2430 37231TIP3 H168267 7.700 3.012 3.164 -1.9897 -0.2434 0.2282 37231TIP3 H268268 7.757 2.891 3.235 -0.8455 -0.0184 -0.2740 37232TIP3 OH268269 8.078 7.134 12.369 0.5199 0.0150 -0.2445 37232TIP3 H168270 8.105 7.139 12.460 -0.4940 -2.3987 0.2824 37232TIP3 H268271 8.148 7.085 12.326 0.1964 -0.3562 -0.3588 37233TIP3 OH268272 3.630 9.253 3.824 0.4867 -0.2954 -0.5894 37233TIP3 H168273 3.691 9.188 3.859 -0.1081 0.1438 1.3947 37233TIP3 H268274 3.629 9.323 3.890 -0.8088 0.5383 -1.4481 37234TIP3 OH268275 5.448 11.499 12.210 0.2311 0.3552 -0.1075 37234TIP3 H168276 5.441 11.472 12.302 -0.2485 0.3204 -0.1489 37234TIP3 H268277 5.488 11.585 12.214 0.2474 0.3386 0.1343 37235TIP3 OH268278 3.975 7.442 0.485 -0.4878 0.3530 0.4680 37235TIP3 H168279 3.921 7.474 0.557 0.6638 -2.5697 2.8396 37235TIP3 H268280 4.063 7.476 0.504 -0.6333 1.7613 -1.1359 37236TIP3 OH268281 1.771 8.050 12.241 -0.3895 0.0759 -0.7367 37236TIP3 H168282 1.858 8.011 12.242 0.9413 2.7700 -0.8746 37236TIP3 H268283 1.724 8.003 12.173 1.6495 -0.1493 -2.0765 37237TIP3 OH268284 0.368 7.460 3.831 -0.4175 -0.0626 -0.2412 37237TIP3 H168285 0.447 7.434 3.879 0.2174 1.0889 -0.6174 37237TIP3 H268286 0.391 7.447 3.739 -0.3858 0.9484 -0.3951 37238TIP3 OH268287 6.390 5.286 1.415 -0.3774 0.3791 0.4478 37238TIP3 H168288 6.309 5.319 1.454 -0.2943 2.0041 -0.6481 37238TIP3 H268289 6.455 5.352 1.435 -0.1628 0.8971 -1.6884 37239TIP3 OH268290 1.206 5.247 8.597 -0.3382 0.0315 -1.0702 37239TIP3 H168291 1.237 5.337 8.599 -0.9330 0.2590 1.6139 37239TIP3 H268292 1.281 5.195 8.626 -0.4564 -0.1509 -1.0878 37240TIP3 OH268293 9.236 6.012 9.198 0.2195 0.3774 -0.1461 37240TIP3 H168294 9.212 6.102 9.219 1.1783 0.7130 -0.3990 37240TIP3 H268295 9.243 6.011 9.102 0.1567 0.0176 -0.1486 37241TIP3 OH268296 2.557 3.688 10.535 0.7877 -0.2182 0.0210 37241TIP3 H168297 2.598 3.614 10.492 -2.3505 -1.2475 -1.5317 37241TIP3 H268298 2.464 3.664 10.541 0.0868 2.4393 2.0169 37242TIP3 OH268299 0.874 3.367 11.667 0.0367 0.3221 0.3498 37242TIP3 H168300 0.780 3.363 11.649 -0.0935 0.2137 1.0230 37242TIP3 H268301 0.883 3.434 11.735 0.7082 1.9307 -1.2669 37243TIP3 OH268302 5.204 8.577 8.794 -0.3635 -0.3099 -0.2111 37243TIP3 H168303 5.125 8.623 8.766 0.7692 4.3018 2.8864 37243TIP3 H268304 5.271 8.604 8.731 -0.3068 -0.0540 -0.0466 37244TIP3 OH268305 3.696 5.194 1.885 0.1027 0.2732 0.4501 37244TIP3 H168306 3.615 5.148 1.906 0.0712 0.7794 1.4965 37244TIP3 H268307 3.669 5.285 1.872 0.3711 0.2701 -0.2111 37245TIP3 OH268308 3.678 6.195 3.310 -0.0801 -0.0282 -0.4609 37245TIP3 H168309 3.769 6.203 3.284 0.6995 -1.0449 1.6977 37245TIP3 H268310 3.655 6.280 3.346 0.2860 -0.0118 -0.2642 37246TIP3 OH268311 10.071 7.278 4.236 -0.1120 -0.4455 -0.6671 37246TIP3 H168312 10.083 7.360 4.284 0.0012 -0.9468 0.1824 37246TIP3 H268313 10.012 7.301 4.163 -0.6307 0.2436 -0.0485 37247TIP3 OH268314 9.581 9.028 2.227 0.1858 0.1682 -0.3846 37247TIP3 H168315 9.552 8.940 2.252 0.0780 0.4312 0.4343 37247TIP3 H268316 9.628 9.061 2.303 -1.3462 1.5278 0.0334 37248TIP3 OH268317 9.195 0.200 3.375 0.6863 0.3350 -0.5354 37248TIP3 H168318 9.161 0.147 3.303 0.4901 -0.3765 0.0700 37248TIP3 H268319 9.239 0.137 3.432 -1.0869 0.5101 1.1298 37249TIP3 OH268320 3.370 8.931 12.215 0.5667 0.0330 0.2075 37249TIP3 H168321 3.339 8.907 12.128 -0.4375 -3.1593 1.2707 37249TIP3 H268322 3.298 8.906 12.273 2.6118 -1.6298 2.2374 37250TIP3 OH268323 4.422 10.281 0.459 0.7400 -0.4394 0.0715 37250TIP3 H168324 4.506 10.282 0.414 2.2859 0.6130 2.7677 37250TIP3 H268325 4.420 10.361 0.510 -1.3607 -1.0371 1.0649 37251TIP3 OH268326 5.383 7.787 11.508 -0.0015 0.4113 0.4204 37251TIP3 H168327 5.376 7.816 11.599 1.9719 1.0188 0.4367 37251TIP3 H268328 5.293 7.781 11.478 -0.7004 0.3656 2.3577 37252TIP3 OH268329 0.594 9.369 9.866 0.4527 -0.0413 -0.2826 37252TIP3 H168330 0.624 9.436 9.928 -0.0006 -0.2420 0.1588 37252TIP3 H268331 0.583 9.417 9.783 1.9795 0.0456 -0.4822 37253TIP3 OH268332 11.563 2.916 10.654 -0.3316 -0.1209 -0.0363 37253TIP3 H168333 11.598 2.836 10.692 -0.0192 -0.0659 -0.2054 37253TIP3 H268334 11.620 2.985 10.689 -1.5419 0.2156 1.3653 37254TIP3 OH268335 8.768 11.040 8.776 -0.4856 -0.3944 -0.2112 37254TIP3 H168336 8.817 10.972 8.730 1.7431 1.1218 -0.2072 37254TIP3 H268337 8.779 11.119 8.723 1.1821 1.1357 2.1908 37255TIP3 OH268338 7.869 1.792 2.309 0.4906 0.3887 -0.1639 37255TIP3 H168339 7.837 1.772 2.221 -0.1773 -1.2049 0.3879 37255TIP3 H268340 7.799 1.844 2.349 -0.4502 -1.1309 0.2684 37256TIP3 OH268341 10.522 1.470 12.715 0.7531 -0.1279 0.2099 37256TIP3 H168342 10.508 1.545 12.658 0.1394 -1.3394 -1.2960 37256TIP3 H268343 10.527 1.507 12.803 -3.1914 1.3581 -0.0043 37257TIP3 OH268344 8.287 5.964 9.741 0.4096 0.6628 0.2732 37257TIP3 H168345 8.323 5.879 9.719 0.1311 0.5768 0.1399 37257TIP3 H268346 8.192 5.952 9.735 0.3617 0.9160 0.4958 37258TIP3 OH268347 4.143 4.219 9.723 -0.4709 0.0236 -0.0252 37258TIP3 H168348 4.230 4.251 9.698 -0.7538 1.9573 1.1941 37258TIP3 H268349 4.113 4.282 9.790 -2.5891 -0.8839 -0.0408 37259TIP3 OH268350 0.145 5.144 11.497 0.3629 -0.3628 0.0803 37259TIP3 H168351 0.236 5.172 11.507 0.1326 1.0130 -1.2472 37259TIP3 H268352 0.117 5.121 11.586 1.4901 0.8904 0.8080 37260TIP3 OH268353 5.507 5.267 2.536 0.7235 -0.2212 -0.2373 37260TIP3 H168354 5.491 5.293 2.626 -1.7601 -0.8533 -0.4279 37260TIP3 H268355 5.575 5.200 2.542 0.1524 -0.7105 1.2523 37261TIP3 OH268356 11.641 9.246 8.567 0.0962 -0.9290 -0.6984 37261TIP3 H168357 11.668 9.161 8.532 -0.3438 -0.9687 -0.9468 37261TIP3 H268358 11.546 9.247 8.558 0.0603 -0.5675 -0.3323 37262TIP3 OH268359 9.546 7.307 1.141 0.8507 0.6694 -0.9361 37262TIP3 H168360 9.595 7.249 1.082 2.1674 1.2003 -0.3898 37262TIP3 H268361 9.513 7.376 1.084 0.7092 0.2938 -1.3161 37263TIP3 OH268362 4.541 3.694 4.720 -0.2116 -0.7413 -0.2967 37263TIP3 H168363 4.524 3.709 4.812 1.1340 -0.1609 -0.1071 37263TIP3 H268364 4.462 3.723 4.675 -0.0922 1.0120 0.5386 37264TIP3 OH268365 8.224 0.827 11.120 0.2700 -0.3742 0.1598 37264TIP3 H168366 8.239 0.733 11.114 -0.2018 -0.5155 1.0110 37264TIP3 H268367 8.259 0.852 11.205 -1.4106 -0.1574 0.8355 37265TIP3 OH268368 11.385 9.558 9.770 0.3023 0.4673 0.2142 37265TIP3 H168369 11.370 9.471 9.733 -0.3035 0.3793 0.6360 37265TIP3 H268370 11.414 9.541 9.860 -1.2972 0.6931 0.8132 37266TIP3 OH268371 8.285 5.935 9.139 -0.2245 0.2928 -0.0473 37266TIP3 H168372 8.311 5.843 9.135 -0.9162 0.0784 0.2051 37266TIP3 H268373 8.218 5.938 9.208 -1.0606 0.7670 -0.8604 37267TIP3 OH268374 0.111 5.177 1.925 0.0727 0.1447 -0.0330 37267TIP3 H168375 0.187 5.130 1.959 -0.6845 -1.9488 -1.0779 37267TIP3 H268376 0.128 5.184 1.831 -1.2205 -0.8154 -0.3649 37268TIP3 OH268377 8.281 7.496 1.379 -0.3827 -0.3100 -0.0680 37268TIP3 H168378 8.301 7.522 1.469 1.3144 3.7465 -1.4088 37268TIP3 H268379 8.345 7.428 1.359 -0.0956 -0.5127 1.3990 37269TIP3 OH268380 11.875 9.359 8.533 0.0185 0.1178 -0.4091 37269TIP3 H168381 11.856 9.448 8.561 -1.2246 -0.7876 1.9089 37269TIP3 H268382 11.796 9.309 8.557 1.4863 -1.9982 0.3015 37270TIP3 OH268383 7.205 5.439 1.426 0.3167 -0.4682 0.1879 37270TIP3 H168384 7.166 5.436 1.339 0.7982 -0.9744 -0.0116 37270TIP3 H268385 7.130 5.434 1.486 -0.0804 0.6765 -0.1831 37271TIP3 OH268386 1.472 7.522 1.007 0.0382 -0.6913 0.6784 37271TIP3 H168387 1.411 7.500 1.076 1.1013 -2.6466 1.0607 37271TIP3 H268388 1.418 7.534 0.929 -0.8393 -2.6720 0.9372 37272TIP3 OH268389 5.094 6.386 12.103 -0.0537 -0.2105 -0.4554 37272TIP3 H168390 5.128 6.413 12.018 -1.2333 1.8003 -0.3347 37272TIP3 H268391 5.000 6.400 12.097 0.0003 1.5679 1.6789 37273TIP3 OH268392 5.285 11.943 2.098 -0.2270 -0.4570 -0.2769 37273TIP3 H168393 5.334 11.867 2.130 0.1011 -0.2966 -0.3951 37273TIP3 H268394 5.281 11.931 2.003 0.0961 -0.1665 -0.3282 37274TIP3 OH268395 9.616 10.667 8.730 0.6529 -0.3042 0.0147 37274TIP3 H168396 9.628 10.630 8.643 1.0694 0.2813 -0.1849 37274TIP3 H268397 9.679 10.621 8.785 1.4789 0.3908 -0.3225 37275TIP3 OH268398 10.026 1.531 12.253 0.3514 -0.0311 0.6318 37275TIP3 H168399 9.954 1.568 12.201 2.2773 0.4108 -1.9091 37275TIP3 H268400 10.072 1.473 12.193 0.2461 -2.9630 3.1708 37276TIP3 OH268401 6.470 0.657 1.047 0.1930 -0.0689 0.3898 37276TIP3 H168402 6.424 0.705 1.115 -2.4526 -0.4533 -0.9755 37276TIP3 H268403 6.531 0.600 1.094 1.1340 2.2870 2.1842 37277TIP3 OH268404 0.327 6.741 1.490 -0.3098 0.1298 0.9582 37277TIP3 H168405 0.335 6.836 1.501 1.6583 0.0993 0.2897 37277TIP3 H268406 0.341 6.705 1.577 1.1443 0.4077 0.8697 37278TIP3 OH268407 0.770 3.545 1.875 -0.7133 -0.2565 0.0493 37278TIP3 H168408 0.791 3.636 1.857 0.7846 -0.8169 -1.2518 37278TIP3 H268409 0.853 3.498 1.864 -1.0880 -1.5800 2.2753 37279TIP3 OH268410 8.326 8.443 1.333 -0.4267 0.3104 0.3445 37279TIP3 H168411 8.252 8.495 1.301 -1.0541 -0.1790 0.9607 37279TIP3 H268412 8.330 8.463 1.426 -0.8987 -0.9875 0.6618 37280TIP3 OH268413 9.013 4.892 4.851 0.1864 -0.1322 0.6556 37280TIP3 H168414 9.053 4.976 4.826 -0.2253 1.1130 3.7503 37280TIP3 H268415 8.921 4.901 4.825 0.8105 -1.2108 -2.3563 37281TIP3 OH268416 8.613 10.791 0.400 0.6039 -0.7391 0.0207 37281TIP3 H168417 8.571 10.847 0.334 0.7905 -1.4808 -0.7524 37281TIP3 H268418 8.587 10.829 0.484 -0.9954 -0.7312 -0.4427 37282TIP3 OH268419 7.780 1.393 8.849 -0.2437 -0.2464 0.4911 37282TIP3 H168420 7.756 1.448 8.924 0.8455 0.4217 0.3576 37282TIP3 H268421 7.751 1.442 8.773 -3.7248 -2.0283 0.4257 37283TIP3 OH268422 5.105 6.202 8.723 0.0133 -0.0273 -0.6177 37283TIP3 H168423 5.097 6.272 8.788 -0.0874 -0.9820 0.4285 37283TIP3 H268424 5.064 6.237 8.644 -0.9188 0.7260 0.1838 37284TIP3 OH268425 9.493 7.324 3.951 0.5847 -0.4127 0.4083 37284TIP3 H168426 9.565 7.274 3.992 1.2072 0.7865 0.8332 37284TIP3 H268427 9.438 7.351 4.024 1.6781 1.7082 0.5069 37285TIP3 OH268428 5.807 3.900 12.154 0.2909 -0.0918 -0.0970 37285TIP3 H168429 5.739 3.959 12.186 0.2251 -0.5997 0.7269 37285TIP3 H268430 5.887 3.931 12.198 0.0428 -1.3502 1.3382 37286TIP3 OH268431 1.679 8.220 9.304 0.1130 -0.1992 -0.4740 37286TIP3 H168432 1.616 8.150 9.288 0.6851 -0.7266 -0.4661 37286TIP3 H268433 1.735 8.187 9.374 0.8772 -0.0631 -1.0084 37287TIP3 OH268434 8.336 0.451 9.533 -0.6386 0.2787 0.1490 37287TIP3 H168435 8.396 0.472 9.460 0.3948 2.2000 1.4409 37287TIP3 H268436 8.286 0.376 9.502 -0.8307 1.5090 -2.8768 37288TIP3 OH268437 11.685 4.139 9.398 0.1784 -0.3695 -0.5011 37288TIP3 H168438 11.649 4.101 9.318 -2.6466 0.5921 0.1594 37288TIP3 H268439 11.711 4.227 9.373 1.3937 -0.8092 -0.8170 37289TIP3 OH268440 3.491 0.132 12.103 0.1508 -0.0970 -0.2985 37289TIP3 H168441 3.435 0.209 12.114 0.9693 0.3658 0.8888 37289TIP3 H268442 3.430 0.059 12.096 -0.6335 0.4575 0.4583 37290TIP3 OH268443 11.258 11.630 0.130 -0.6199 -0.1402 -0.0075 37290TIP3 H168444 11.294 11.619 0.042 -0.6078 -0.6559 0.0608 37290TIP3 H268445 11.167 11.658 0.116 -0.5666 -0.0548 -0.1819 37291TIP3 OH268446 2.455 0.434 3.026 0.3364 -0.3545 -0.4394 37291TIP3 H168447 2.380 0.468 3.076 -0.4195 -1.8639 -0.5043 37291TIP3 H268448 2.417 0.371 2.965 1.7556 -2.0194 0.3070 37292TIP3 OH268449 5.220 1.379 3.435 -0.2174 -0.0869 0.5064 37292TIP3 H168450 5.286 1.444 3.411 -0.3926 -0.0432 0.1343 37292TIP3 H268451 5.197 1.338 3.352 -0.4644 -0.2858 0.6754 37293TIP3 OH268452 1.370 5.947 3.607 -0.0796 0.4146 0.2834 37293TIP3 H168453 1.353 5.979 3.518 -3.6324 -0.6140 0.4225 37293TIP3 H268454 1.401 6.023 3.655 -0.1745 1.5300 -1.3476 37294TIP3 OH268455 8.178 5.277 4.616 -1.0232 0.3466 0.0037 37294TIP3 H168456 8.209 5.206 4.672 -0.1187 0.5417 -0.2370 37294TIP3 H268457 8.107 5.318 4.666 -0.5302 0.2355 0.8196 37295TIP3 OH268458 1.687 3.321 1.822 0.1143 0.8594 0.3964 37295TIP3 H168459 1.717 3.326 1.913 0.0404 0.3885 0.4479 37295TIP3 H268460 1.760 3.279 1.776 0.1735 1.1483 0.2299 37296TIP3 OH268461 4.886 10.306 1.612 -0.0862 -0.2300 -0.6489 37296TIP3 H168462 4.831 10.381 1.636 -1.0141 -0.8131 -0.9011 37296TIP3 H268463 4.962 10.313 1.669 -0.6901 0.2759 0.1220 37297TIP3 OH268464 3.475 7.007 11.640 0.4289 0.3021 0.2996 37297TIP3 H168465 3.539 7.065 11.682 2.6213 -0.7893 -1.3141 37297TIP3 H268466 3.494 7.016 11.546 0.1499 -2.1786 -0.0606 37298TIP3 OH268467 6.423 7.816 1.584 0.2954 0.8055 0.3258 37298TIP3 H168468 6.410 7.785 1.673 -0.6105 1.3462 0.4001 37298TIP3 H268469 6.360 7.765 1.532 2.0780 -0.8582 -0.3487 37299TIP3 OH268470 1.468 8.936 10.559 -0.0085 0.7995 -0.4670 37299TIP3 H168471 1.373 8.938 10.568 -0.0532 0.1455 -0.7814 37299TIP3 H268472 1.484 8.903 10.471 0.5080 1.3245 -0.5747 37300TIP3 OH268473 8.995 11.328 12.102 0.3350 0.2877 0.2974 37300TIP3 H168474 8.981 11.418 12.072 0.0487 0.5322 1.1442 37300TIP3 H268475 9.076 11.301 12.059 1.5218 1.6530 1.5515 37301TIP3 OH268476 8.185 1.605 12.578 0.4920 -0.2612 0.4173 37301TIP3 H168477 8.273 1.623 12.609 0.9359 -1.2182 -0.2161 37301TIP3 H268478 8.130 1.668 12.623 1.3925 -0.1633 1.4261 37302TIP3 OH268479 11.018 5.586 2.239 -0.5036 0.6035 -0.2074 37302TIP3 H168480 11.013 5.530 2.316 0.7549 -1.5239 -1.5818 37302TIP3 H268481 10.932 5.629 2.235 -1.3982 -0.9511 1.1071 37303TIP3 OH268482 7.194 5.464 10.876 -0.0423 -0.3250 0.2587 37303TIP3 H168483 7.227 5.428 10.794 0.9646 0.1884 0.4315 37303TIP3 H268484 7.099 5.450 10.872 -0.0289 -0.0956 -1.0932 37304TIP3 OH268485 3.545 6.775 2.122 -0.7562 0.0647 -0.3073 37304TIP3 H168486 3.484 6.735 2.183 -0.1098 -1.5966 -0.6883 37304TIP3 H268487 3.507 6.758 2.036 0.3700 -1.3318 -0.5755 37305TIP3 OH268488 1.015 1.400 2.791 -0.4249 -0.3301 -0.1147 37305TIP3 H168489 0.931 1.391 2.836 -1.1898 0.1499 -1.4020 37305TIP3 H268490 0.992 1.432 2.704 0.9720 -1.6218 -1.0040 37306TIP3 OH268491 9.424 1.511 9.603 0.1741 0.5285 -0.4001 37306TIP3 H168492 9.431 1.607 9.605 -1.7082 0.7854 -2.3036 37306TIP3 H268493 9.425 1.489 9.510 0.9949 -1.3721 0.0075 37307TIP3 OH268494 4.036 8.436 0.188 0.2762 0.2490 0.0476 37307TIP3 H168495 3.971 8.502 0.210 -1.2348 -0.7933 -1.1094 37307TIP3 H268496 4.090 8.475 0.120 0.9045 1.1059 0.9961 37308TIP3 OH268497 11.719 2.017 9.698 -0.2035 0.5419 -0.2168 37308TIP3 H168498 11.647 1.977 9.648 0.1446 0.5651 -0.7364 37308TIP3 H268499 11.700 1.992 9.789 1.6393 -3.5912 -0.7265 37309TIP3 OH268500 11.160 4.267 2.457 -0.1461 -0.1901 -0.5608 37309TIP3 H168501 11.219 4.334 2.421 0.6060 -0.7940 -0.4736 37309TIP3 H268502 11.081 4.316 2.480 -0.4690 0.2940 -2.5428 37310TIP3 OH268503 0.589 7.619 11.273 0.2166 -0.0288 0.3415 37310TIP3 H168504 0.633 7.555 11.218 -1.7526 -2.1219 1.0865 37310TIP3 H268505 0.544 7.677 11.211 -0.6580 -1.3769 -0.3282 37311TIP3 OH268506 8.419 6.096 3.062 0.0070 0.4462 -0.0147 37311TIP3 H168507 8.365 6.034 3.112 0.6404 1.0898 1.5313 37311TIP3 H268508 8.478 6.134 3.127 0.7395 1.4740 -1.2407 37312TIP3 OH268509 1.761 1.652 2.172 -0.2177 -0.5486 -0.1624 37312TIP3 H168510 1.762 1.563 2.138 1.0231 -0.6214 -0.0004 37312TIP3 H268511 1.749 1.707 2.095 0.4131 -0.8039 -0.4481 37313TIP3 OH268512 8.578 9.668 10.421 -0.2362 -0.2294 -0.0883 37313TIP3 H168513 8.485 9.648 10.404 0.4880 -3.4617 -0.9255 37313TIP3 H268514 8.601 9.731 10.352 -1.4900 -0.3883 -0.6956 37314TIP3 OH268515 2.110 8.874 2.988 0.0197 -0.3336 -0.0553 37314TIP3 H168516 2.169 8.908 3.055 0.9642 -2.1320 0.0914 37314TIP3 H268517 2.161 8.879 2.907 -0.0308 -0.8495 -0.1237 37315TIP3 OH268518 9.560 7.965 3.650 -0.1745 -0.2656 0.3714 37315TIP3 H168519 9.581 8.033 3.714 -1.4633 0.4952 0.0240 37315TIP3 H268520 9.639 7.957 3.596 0.2104 0.5197 0.8073 37316TIP3 OH268521 10.629 5.511 4.800 -0.0061 -0.0711 -0.2759 37316TIP3 H168522 10.679 5.592 4.815 -1.9538 1.6056 -2.2722 37316TIP3 H268523 10.546 5.526 4.845 0.0896 -1.5974 0.4730 37317TIP3 OH268524 5.003 4.458 8.739 0.0960 -0.0520 0.2846 37317TIP3 H168525 5.024 4.534 8.794 1.0935 0.4224 -0.7246 37317TIP3 H268526 5.088 4.421 8.715 -0.3383 -0.5935 -0.4634 37318TIP3 OH268527 7.928 5.038 0.225 0.3167 0.4919 0.0110 37318TIP3 H168528 7.945 5.022 0.132 1.4368 -0.8209 0.4111 37318TIP3 H268529 7.947 5.131 0.236 0.7592 0.5364 -0.9631 37319TIP3 OH268530 0.048 0.876 8.937 0.3760 0.2302 -0.0042 37319TIP3 H168531 0.118 0.892 9.000 0.4178 0.9448 -0.2217 37319TIP3 H268532 0.061 0.943 8.870 0.3990 -0.5790 -0.8332 37320TIP3 OH268533 3.659 4.592 9.189 0.0417 0.1778 -0.2799 37320TIP3 H168534 3.678 4.508 9.148 -1.1487 -0.7310 0.9603 37320TIP3 H268535 3.726 4.602 9.256 0.0828 0.1374 -0.3152 37321TIP3 OH268536 3.500 11.865 10.294 -0.6734 0.4614 -0.4639 37321TIP3 H168537 3.470 11.863 10.385 0.6961 -1.3316 -0.0141 37321TIP3 H268538 3.422 11.845 10.242 -0.9526 -0.9712 0.4798 37322TIP3 OH268539 9.780 3.073 0.309 0.0623 -0.2081 -0.3277 37322TIP3 H168540 9.817 3.060 0.396 -1.4357 0.6340 0.4679 37322TIP3 H268541 9.746 2.987 0.284 -1.8647 0.0728 1.0941 37323TIP3 OH268542 2.688 9.584 2.381 -0.2837 -0.2622 -0.2978 37323TIP3 H168543 2.608 9.533 2.371 0.4117 -1.1877 -1.3278 37323TIP3 H268544 2.680 9.655 2.318 -1.3311 1.0834 1.2575 37324TIP3 OH268545 6.366 0.344 3.316 0.2863 0.0757 -0.2310 37324TIP3 H168546 6.371 0.339 3.221 0.3219 -1.1557 -0.1826 37324TIP3 H268547 6.398 0.259 3.346 1.7744 0.9973 0.9456 37325TIP3 OH268548 8.575 2.992 2.217 0.4496 -0.1832 0.2908 37325TIP3 H168549 8.525 3.036 2.149 2.1577 2.0076 0.3350 37325TIP3 H268550 8.588 2.903 2.184 -0.2681 0.3077 -1.4070 37326TIP3 OH268551 6.057 7.619 12.478 0.9818 0.2759 -0.0975 37326TIP3 H168552 6.076 7.713 12.478 -0.1614 0.5139 0.0135 37326TIP3 H268553 6.033 7.599 12.569 1.6440 -0.2241 -0.0210 37327TIP3 OH268554 9.333 11.142 4.370 0.3523 0.5266 -0.1539 37327TIP3 H168555 9.260 11.080 4.378 -0.2616 1.1854 -0.5574 37327TIP3 H268556 9.298 11.225 4.402 0.0804 1.4837 -2.6939 37328TIP3 OH268557 11.177 10.045 7.959 -0.0955 0.3300 0.0248 37328TIP3 H168558 11.107 10.012 8.014 0.2495 0.4383 0.5358 37328TIP3 H268559 11.165 9.999 7.875 -0.2534 -0.3025 0.3839 37329TIP3 OH268560 0.091 5.717 0.136 -0.0933 -0.3947 0.4234 37329TIP3 H168561 0.105 5.648 0.071 -1.1200 -0.2253 0.0087 37329TIP3 H268562 0.179 5.747 0.158 0.2430 0.2552 -1.6471 37330TIP3 OH268563 8.772 9.665 10.066 -0.1512 -0.1671 -0.2560 37330TIP3 H168564 8.863 9.685 10.044 -0.1186 1.8509 1.3825 37330TIP3 H268565 8.735 9.749 10.093 -2.4250 -1.0023 -0.5563 37331TIP3 OH268566 11.318 1.448 2.777 -0.4956 -0.1499 -0.0945 37331TIP3 H168567 11.293 1.369 2.730 0.0828 -1.8366 2.2548 37331TIP3 H268568 11.412 1.458 2.759 -0.1776 -1.0408 0.9626 37332TIP3 OH268569 1.364 11.500 10.576 -0.5255 -0.2088 -0.3040 37332TIP3 H168570 1.397 11.588 10.594 0.2412 -0.2992 -1.2020 37332TIP3 H268571 1.432 11.441 10.607 -1.3228 -0.5366 0.9070 37333TIP3 OH268572 9.878 8.922 4.769 -1.0793 -0.4623 0.0228 37333TIP3 H168573 9.936 8.989 4.732 -0.6079 -1.5585 -1.3120 37333TIP3 H268574 9.818 8.900 4.699 0.2548 -3.0673 -0.4356 37334TIP3 OH268575 8.175 1.453 3.312 0.3479 0.6128 0.3305 37334TIP3 H168576 8.147 1.440 3.221 -0.1285 -1.2362 0.7115 37334TIP3 H268577 8.139 1.379 3.359 -0.6190 2.2643 2.3344 37335TIP3 OH268578 11.400 10.295 12.545 0.5468 -0.5544 0.2097 37335TIP3 H168579 11.326 10.278 12.487 -0.7206 0.5039 1.4634 37335TIP3 H268580 11.476 10.295 12.486 -0.7971 1.7600 -1.7221 37336TIP3 OH268581 6.308 0.252 1.834 -0.8451 -0.1834 -0.5224 37336TIP3 H168582 6.400 0.230 1.822 -0.6193 -0.2663 1.0965 37336TIP3 H268583 6.289 0.315 1.764 0.4427 -0.1423 -0.8628 37337TIP3 OH268584 9.885 5.426 4.100 0.0155 0.2112 0.1708 37337TIP3 H168585 9.943 5.484 4.150 -0.3879 1.4345 -0.7196 37337TIP3 H268586 9.895 5.456 4.009 -0.0427 -1.2799 -0.3549 37338TIP3 OH268587 5.516 9.701 1.639 0.4166 0.4586 -0.4262 37338TIP3 H168588 5.518 9.621 1.586 0.3047 -0.6481 1.1682 37338TIP3 H268589 5.443 9.688 1.699 1.9696 0.5834 1.5828 37339TIP3 OH268590 4.189 11.840 11.188 -0.4854 -0.2765 0.2092 37339TIP3 H168591 4.140 11.772 11.141 1.8489 0.5468 -3.8702 37339TIP3 H268592 4.278 11.835 11.152 0.8199 2.3446 2.7040 37340TIP3 OH268593 10.809 7.865 11.572 0.1567 0.2360 -0.5151 37340TIP3 H168594 10.714 7.852 11.572 -0.3216 2.1316 3.5750 37340TIP3 H268595 10.839 7.825 11.653 2.9501 -0.4285 -1.7653 37341TIP3 OH268596 9.060 10.493 10.304 -0.1776 -0.7684 -0.3967 37341TIP3 H168597 9.047 10.409 10.346 3.2688 -1.3013 -0.1582 37341TIP3 H268598 9.070 10.472 10.211 -1.5631 -0.3072 -0.6729 37342TIP3 OH268599 7.074 5.205 0.613 -0.1673 -0.2468 -0.3511 37342TIP3 H168600 6.985 5.178 0.588 0.6289 -1.9592 -1.4752 37342TIP3 H268601 7.065 5.298 0.634 -2.4846 -0.6927 0.9060 37343TIP3 OH268602 6.520 7.959 10.455 0.4315 -0.1598 -0.3356 37343TIP3 H168603 6.445 7.936 10.400 -0.7699 -0.3553 1.3060 37343TIP3 H268604 6.558 7.875 10.481 0.4179 -0.0893 -0.0902 37344TIP3 OH268605 1.199 4.896 7.827 0.4606 0.0994 0.5338 37344TIP3 H168606 1.111 4.917 7.859 -0.2055 -1.2820 -0.2557 37344TIP3 H268607 1.186 4.818 7.773 2.1009 0.1968 -0.0572 37345TIP3 OH268608 8.711 4.936 8.562 -0.1255 -0.6652 -0.2931 37345TIP3 H168609 8.627 4.891 8.564 -0.2325 -0.4769 1.9245 37345TIP3 H268610 8.716 4.982 8.646 1.8689 -0.0686 -0.6723 37346TIP3 OH268611 11.011 6.128 12.563 -0.0199 0.4043 -0.4869 37346TIP3 H168612 10.980 6.157 12.649 0.9595 -2.1604 0.8093 37346TIP3 H268613 10.945 6.065 12.535 -0.5630 1.5409 -1.8919 37347TIP3 OH268614 2.270 1.230 2.173 0.0929 0.2732 0.2693 37347TIP3 H168615 2.264 1.134 2.170 -0.7620 0.3417 -2.1079 37347TIP3 H268616 2.214 1.255 2.247 2.8130 -1.1154 3.0637 37348TIP3 OH268617 2.182 5.660 9.118 -0.8236 0.1659 -0.4303 37348TIP3 H168618 2.233 5.580 9.106 0.4934 0.7328 1.0207 37348TIP3 H268619 2.231 5.727 9.071 -0.8577 0.4975 0.0044 37349TIP3 OH268620 8.447 5.247 1.215 -0.2255 1.2144 0.0676 37349TIP3 H168621 8.405 5.264 1.299 0.4289 1.8728 0.2704 37349TIP3 H268622 8.377 5.212 1.160 -0.1880 -1.4048 1.5285 37350TIP3 OH268623 10.045 2.807 0.942 -0.2130 -0.2472 0.0384 37350TIP3 H168624 10.076 2.777 0.856 0.3659 1.1504 -0.2742 37350TIP3 H268625 10.071 2.899 0.946 -0.5384 -0.1916 1.5831 37351TIP3 OH268626 10.285 0.584 4.926 0.2087 0.3840 -0.4757 37351TIP3 H168627 10.207 0.552 4.880 -1.1717 0.0240 1.9484 37351TIP3 H268628 10.337 0.505 4.943 0.2594 0.3932 -0.5876 37352TIP3 OH268629 9.397 5.543 0.258 -0.3192 0.5031 -0.6334 37352TIP3 H168630 9.440 5.582 0.334 1.8221 -0.6284 -1.1954 37352TIP3 H268631 9.385 5.616 0.197 2.2324 0.6517 -1.0603 37353TIP3 OH268632 3.990 3.750 0.624 -0.2216 -0.3895 -0.1488 37353TIP3 H168633 4.040 3.691 0.680 2.0886 -0.0369 -1.6690 37353TIP3 H268634 4.051 3.822 0.605 -1.4742 0.3206 -1.7479 37354TIP3 OH268635 7.197 1.104 2.153 0.3330 -0.5063 0.2789 37354TIP3 H168636 7.162 1.132 2.237 2.2792 -1.7782 1.5962 37354TIP3 H268637 7.169 1.172 2.091 -3.7632 -1.0502 1.2394 37355TIP3 OH268638 11.507 2.944 4.977 -0.3943 -0.6719 -0.2448 37355TIP3 H168639 11.489 3.013 5.041 0.3826 -2.6380 2.2391 37355TIP3 H268640 11.597 2.960 4.949 0.3315 -1.4782 1.4940 37356TIP3 OH268641 10.534 10.926 10.449 0.3030 0.3395 0.1326 37356TIP3 H168642 10.584 10.859 10.403 2.1407 0.3873 1.9412 37356TIP3 H268643 10.584 11.007 10.437 1.8272 0.0644 3.4222 37357TIP3 OH268644 0.023 0.496 12.367 -0.1479 -0.5223 -0.3543 37357TIP3 H168645 0.098 0.501 12.308 0.5922 -1.4700 0.5049 37357TIP3 H268646 0.030 0.411 12.410 -1.2499 -0.2764 0.3647 37358TIP3 OH268647 5.066 6.103 2.733 0.3276 -0.1643 0.1128 37358TIP3 H168648 5.146 6.056 2.706 0.8450 0.7278 0.0391 37358TIP3 H268649 5.082 6.126 2.824 0.8385 1.3727 -0.3461 37359TIP3 OH268650 8.111 3.232 3.367 0.6033 -0.0704 0.3250 37359TIP3 H168651 8.099 3.305 3.427 1.1468 -1.0846 1.7240 37359TIP3 H268652 8.068 3.158 3.410 1.6176 -0.9850 -0.1801 37360TIP3 OH268653 0.745 5.152 12.677 0.1893 0.2925 0.3025 37360TIP3 H168654 0.667 5.116 12.633 0.8228 -1.2482 0.3865 37360TIP3 H268655 0.728 5.247 12.681 -2.1504 -0.0805 1.2448 37361TIP3 OH268656 7.221 0.663 11.782 0.0543 0.5964 0.3390 37361TIP3 H168657 7.160 0.737 11.781 -1.3421 -0.5186 0.4432 37361TIP3 H268658 7.224 0.632 11.692 0.9714 1.0027 0.2097 37362TIP3 OH268659 6.950 8.720 9.893 -0.1281 0.6780 -0.2540 37362TIP3 H168660 6.971 8.667 9.969 -2.2556 0.6813 0.3913 37362TIP3 H268661 6.982 8.669 9.819 1.8544 0.6161 0.5783 37363TIP3 OH268662 4.988 11.483 1.461 -0.0852 -0.5546 -0.0155 37363TIP3 H168663 5.047 11.553 1.489 1.5570 -0.2974 -3.5649 37363TIP3 H268664 5.045 11.411 1.435 -1.3735 -1.0940 -1.5986 37364TIP3 OH268665 6.659 2.858 11.958 0.5361 0.7518 -0.0180 37364TIP3 H168666 6.623 2.929 12.012 -0.9360 -0.2067 0.3496 37364TIP3 H268667 6.588 2.838 11.896 0.7349 -0.6858 0.1926 37365TIP3 OH268668 10.843 1.545 4.397 -0.1455 0.3406 -0.1278 37365TIP3 H168669 10.923 1.572 4.442 0.3804 0.7670 -1.2519 37365TIP3 H268670 10.790 1.502 4.464 1.3094 -0.5396 0.5106 37366TIP3 OH268671 5.844 10.791 8.148 0.0521 -0.2321 0.3253 37366TIP3 H168672 5.866 10.855 8.216 -0.3387 0.6794 -0.3964 37366TIP3 H268673 5.774 10.832 8.098 -0.1221 -1.1780 -0.2272 37367TIP3 OH268674 11.021 9.794 2.684 0.0275 0.1783 0.2131 37367TIP3 H168675 11.018 9.763 2.774 -0.9106 -0.0948 0.1071 37367TIP3 H268676 11.114 9.807 2.665 0.3613 -1.3129 0.6912 37368TIP3 OH268677 9.889 2.842 11.593 -0.0186 -0.4170 0.1464 37368TIP3 H168678 9.838 2.923 11.602 -0.6101 -0.7730 0.0462 37368TIP3 H268679 9.972 2.861 11.636 -0.1945 0.2109 0.2149 37369TIP3 OH268680 1.057 0.804 0.512 -0.0167 -0.1816 -0.3130 37369TIP3 H168681 0.970 0.765 0.517 0.5291 -1.3565 0.7835 37369TIP3 H268682 1.067 0.852 0.594 0.2420 0.2111 -0.5725 37370TIP3 OH268683 11.065 7.260 9.756 0.7185 -0.2724 -0.0785 37370TIP3 H168684 11.020 7.191 9.805 1.5533 -0.6655 0.1529 37370TIP3 H268685 11.064 7.229 9.665 0.6779 -0.3596 -0.0481 37371TIP3 OH268686 0.866 4.632 10.392 0.5642 0.3327 0.2160 37371TIP3 H168687 0.944 4.589 10.428 1.8116 3.5787 1.8794 37371TIP3 H268688 0.893 4.663 10.306 0.0971 -0.9469 -0.4197 37372TIP3 OH268689 8.209 2.439 3.055 0.5776 0.2582 -0.5132 37372TIP3 H168690 8.160 2.447 3.137 -1.5795 -0.1059 -1.6911 37372TIP3 H268691 8.233 2.529 3.033 3.9913 0.1456 2.0086 37373TIP3 OH268692 3.603 0.503 0.635 -0.1087 0.9750 0.1525 37373TIP3 H168693 3.647 0.533 0.555 0.0667 0.3422 0.0004 37373TIP3 H268694 3.531 0.564 0.648 -0.3804 0.8564 -0.7232 37374TIP3 OH268695 11.307 1.275 8.393 0.2059 -0.7001 -0.3748 37374TIP3 H168696 11.399 1.263 8.367 0.9845 0.7393 1.4579 37374TIP3 H268697 11.259 1.282 8.311 1.8672 -0.6549 -1.3809 37375TIP3 OH268698 4.322 4.271 0.013 -0.4194 0.5196 -0.3393 37375TIP3 H168699 4.325 4.191 -0.040 0.3302 0.5576 -0.3653 37375TIP3 H268700 4.237 4.268 0.056 -0.0805 -0.7071 0.2823 37376TIP3 OH268701 11.512 6.070 9.485 -0.1588 0.2422 0.2088 37376TIP3 H168702 11.594 6.119 9.493 1.3164 -2.2731 1.9182 37376TIP3 H268703 11.450 6.117 9.542 0.8522 0.7998 0.8749 37377TIP3 OH268704 5.348 7.065 3.276 -0.4506 -0.9012 -0.3252 37377TIP3 H168705 5.420 7.009 3.306 1.6208 0.0762 -3.1054 37377TIP3 H268706 5.311 7.018 3.201 -1.8349 -0.7143 0.2151 37378TIP3 OH268707 6.144 11.151 1.456 -0.1628 0.2563 0.3835 37378TIP3 H168708 6.224 11.101 1.442 0.5966 1.2589 1.0429 37378TIP3 H268709 6.170 11.243 1.441 -1.4538 0.5036 -0.5317 37379TIP3 OH268710 4.097 6.536 9.705 -0.3062 0.5749 -0.6406 37379TIP3 H168711 4.146 6.606 9.749 -1.0115 -0.0031 1.1883 37379TIP3 H268712 4.086 6.567 9.615 1.6825 1.5949 -0.5912 37380TIP3 OH268713 8.315 0.933 0.984 0.1901 -0.4126 -0.3392 37380TIP3 H168714 8.365 0.858 1.017 -1.0675 -0.8888 0.5478 37380TIP3 H268715 8.308 0.992 1.059 0.9582 0.5065 -0.9643 37381TIP3 OH268716 10.550 10.662 3.193 0.1897 -0.1736 -0.0379 37381TIP3 H168717 10.494 10.586 3.178 0.1705 -0.6628 2.1219 37381TIP3 H268718 10.537 10.718 3.116 0.2552 -2.3549 -1.7230 37382TIP3 OH268719 5.278 11.617 2.334 -0.2334 0.3315 0.0984 37382TIP3 H168720 5.312 11.631 2.246 0.0221 -1.1805 -0.0654 37382TIP3 H268721 5.345 11.653 2.392 0.8527 -1.0274 -0.2724 37383TIP3 OH268722 6.538 3.740 10.426 0.3844 -0.4073 0.1467 37383TIP3 H168723 6.548 3.738 10.331 -0.0050 1.0580 0.0491 37383TIP3 H268724 6.449 3.707 10.442 0.2030 -0.0304 -0.0624 37384TIP3 OH268725 8.026 10.254 1.919 0.2667 0.4100 0.5066 37384TIP3 H168726 8.076 10.265 1.838 -0.0499 0.3812 0.3073 37384TIP3 H268727 8.074 10.306 1.984 -0.3147 1.6925 -0.0464 37385TIP3 OH268728 9.404 10.303 9.334 -0.3455 -0.6821 0.3688 37385TIP3 H168729 9.348 10.378 9.313 -0.7005 -1.1431 -0.4065 37385TIP3 H268730 9.358 10.257 9.404 0.2297 0.2099 1.3394 37386TIP3 OH268731 11.060 9.913 9.753 0.3316 -0.3209 0.3422 37386TIP3 H168732 11.012 9.903 9.671 -2.6070 -0.1621 1.9165 37386TIP3 H268733 11.047 10.004 9.778 -0.0750 -0.7109 1.6696 37387TIP3 OH268734 4.682 7.069 10.641 0.1819 -0.3372 -0.0244 37387TIP3 H168735 4.639 7.031 10.564 -0.5898 -2.2606 1.2568 37387TIP3 H268736 4.763 7.019 10.650 0.1022 -0.3671 0.5872 37388TIP3 OH268737 1.416 0.646 10.202 0.2218 -0.7065 0.0581 37388TIP3 H168738 1.462 0.646 10.286 0.8352 -0.5910 -0.2727 37388TIP3 H268739 1.480 0.614 10.139 0.2640 0.6510 -0.6253 37389TIP3 OH268740 1.366 6.591 0.195 0.0435 0.4321 0.2683 37389TIP3 H168741 1.311 6.554 0.126 0.2112 -0.9032 0.8181 37389TIP3 H268742 1.444 6.622 0.150 1.3101 -2.6820 0.0348 37390TIP3 OH268743 1.027 5.133 1.399 0.3890 -0.6477 -0.3420 37390TIP3 H168744 1.104 5.077 1.386 2.0543 1.5934 -0.6820 37390TIP3 H268745 1.059 5.221 1.382 -1.7964 0.5817 1.5241 37391TIP3 OH268746 0.562 2.410 8.909 0.1685 0.0196 0.2045 37391TIP3 H168747 0.555 2.331 8.963 0.6061 -0.3939 -0.3182 37391TIP3 H268748 0.556 2.483 8.970 -0.1181 -0.4251 0.7139 37392TIP3 OH268749 9.392 6.405 11.628 0.3090 -0.7269 0.1492 37392TIP3 H168750 9.374 6.312 11.621 1.3588 -0.9540 0.2653 37392TIP3 H268751 9.393 6.436 11.537 2.1141 -1.2910 -0.0722 37393TIP3 OH268752 2.004 3.956 3.093 0.1273 0.3847 0.0527 37393TIP3 H168753 2.001 4.050 3.077 1.8717 0.2798 -1.2572 37393TIP3 H268754 2.065 3.923 3.027 -1.5894 -1.8987 -0.5297 37394TIP3 OH268755 10.546 6.247 8.677 -0.0973 0.1134 -0.1528 37394TIP3 H168756 10.520 6.265 8.586 -0.3862 -1.0577 -0.3139 37394TIP3 H268757 10.463 6.243 8.725 -0.1396 -1.7349 -0.3151 37395TIP3 OH268758 7.993 10.050 11.453 0.1617 -0.3326 0.0399 37395TIP3 H168759 7.983 9.993 11.530 0.0922 -0.2295 0.1087 37395TIP3 H268760 7.912 10.102 11.452 0.7337 0.5910 0.6649 37396TIP3 OH268761 1.680 11.483 3.094 0.1155 0.0189 0.1916 37396TIP3 H168762 1.625 11.535 3.153 0.9017 2.1088 -0.8157 37396TIP3 H268763 1.769 11.509 3.115 0.5798 -1.2353 -0.1227 37397TIP3 OH268764 6.229 7.864 2.319 -0.8852 0.2160 0.1523 37397TIP3 H168765 6.297 7.810 2.358 -2.0214 -1.1517 0.3105 37397TIP3 H268766 6.174 7.890 2.393 -1.4094 0.0267 -0.1707 37398TIP3 OH268767 7.739 4.783 3.025 -0.3483 -0.1807 -0.0095 37398TIP3 H168768 7.760 4.863 2.976 0.7017 -1.1080 -1.1363 37398TIP3 H268769 7.767 4.801 3.115 -0.4267 0.8207 -0.1760 37399TIP3 OH268770 1.633 6.177 3.114 -0.1349 -0.2608 0.3213 37399TIP3 H168771 1.631 6.091 3.073 0.9881 -0.9736 1.7134 37399TIP3 H268772 1.720 6.183 3.154 -0.2472 1.4603 0.3891 37400TIP3 OH268773 0.804 2.444 0.405 0.3366 -0.2593 0.1310 37400TIP3 H168774 0.735 2.456 0.340 -0.1609 0.7359 0.8134 37400TIP3 H268775 0.865 2.382 0.364 -0.4170 -0.3487 -0.9049 37401TIP3 OH268776 1.488 7.770 2.138 -0.0647 0.7095 0.0365 37401TIP3 H168777 1.416 7.826 2.168 0.1077 0.7808 0.3135 37401TIP3 H268778 1.481 7.773 2.042 -0.3449 0.8269 0.0573 37402TIP3 OH268779 10.600 4.651 1.769 -0.1303 0.3485 -0.0245 37402TIP3 H168780 10.506 4.632 1.765 -0.2189 0.9801 -1.3470 37402TIP3 H268781 10.605 4.734 1.817 -0.5788 2.0961 -2.7789 37403TIP3 OH268782 8.437 5.938 10.400 0.2722 0.5297 -0.2360 37403TIP3 H168783 8.450 5.955 10.307 -0.6348 -0.9208 -0.6789 37403TIP3 H268784 8.519 5.898 10.429 -0.2095 -1.1659 -1.0296 37404TIP3 OH268785 8.752 0.392 9.534 -0.7000 0.3728 -0.5972 37404TIP3 H168786 8.825 0.343 9.496 0.1972 1.4564 -0.3259 37404TIP3 H268787 8.675 0.339 9.515 0.2938 -1.4578 0.2349 37405TIP3 OH268788 11.458 6.843 9.825 -0.0152 0.0059 -0.3420 37405TIP3 H168789 11.513 6.877 9.895 0.5567 -0.7910 -0.4024 37405TIP3 H268790 11.495 6.758 9.803 -0.9824 -0.3374 -0.7112 37406TIP3 OH268791 11.160 4.872 0.743 -0.5270 0.0557 0.2111 37406TIP3 H168792 11.185 4.868 0.835 1.2559 -0.3710 -0.2537 37406TIP3 H268793 11.121 4.958 0.732 -1.6481 -0.2404 1.5515 37407TIP3 OH268794 3.003 7.046 3.290 -0.3725 0.4176 -0.3766 37407TIP3 H168795 2.991 6.990 3.214 0.6376 0.4802 -0.5918 37407TIP3 H268796 2.915 7.056 3.326 -0.7938 0.0080 -1.2598 37408TIP3 OH268797 0.972 3.728 0.852 0.2213 0.5131 0.3202 37408TIP3 H168798 1.035 3.730 0.780 1.5723 1.6706 1.4804 37408TIP3 H268799 0.968 3.636 0.878 0.5751 0.2600 -0.4855 37409TIP3 OH268800 0.666 7.869 9.280 -0.1383 -0.2799 -0.4210 37409TIP3 H168801 0.615 7.903 9.207 -1.7445 -1.0156 0.2824 37409TIP3 H268802 0.680 7.777 9.259 0.9630 -0.0808 -0.6149 37410TIP3 OH268803 8.482 9.896 12.022 -0.1579 0.0986 0.4693 37410TIP3 H168804 8.480 9.820 12.080 -0.8708 -1.9989 -2.0798 37410TIP3 H268805 8.551 9.877 11.959 0.9149 2.4964 0.8135 37411TIP3 OH268806 4.583 5.954 1.903 -0.2763 0.6793 -0.0993 37411TIP3 H168807 4.538 5.887 1.853 0.7253 0.4597 -0.7207 37411TIP3 H268808 4.563 6.036 1.858 -1.5230 0.8355 0.6765 37412TIP3 OH268809 1.722 7.524 8.426 0.0459 0.0539 -0.0882 37412TIP3 H168810 1.724 7.459 8.356 -1.5515 0.3355 -0.4193 37412TIP3 H268811 1.704 7.474 8.506 1.0663 -0.1669 0.0160 37413TIP3 OH268812 3.597 11.873 9.426 -0.7963 -0.2947 -0.1335 37413TIP3 H168813 3.653 11.945 9.397 -0.2493 -0.6686 -0.0240 37413TIP3 H268814 3.608 11.805 9.359 2.0212 -1.9650 1.8002 37414TIP3 OH268815 5.550 1.497 12.908 -0.1751 0.5417 0.2083 37414TIP3 H168816 5.459 1.479 12.931 -0.0635 -1.6094 -0.8187 37414TIP3 H268817 5.565 1.445 12.829 2.0351 0.6243 0.5276 37415TIP3 OH268818 4.350 0.569 8.613 -0.1592 0.1626 -0.8387 37415TIP3 H168819 4.348 0.539 8.704 -0.1411 2.3213 -0.0792 37415TIP3 H268820 4.307 0.654 8.614 -2.8242 -0.9567 -3.3861 37416TIP3 OH268821 7.741 2.726 11.637 0.4894 -0.4781 -0.4717 37416TIP3 H168822 7.726 2.807 11.686 -2.0764 -0.0807 -1.7544 37416TIP3 H268823 7.750 2.659 11.705 4.7728 0.9704 0.7444 37417TIP3 OH268824 8.376 9.757 4.238 0.0104 -0.0928 0.1259 37417TIP3 H168825 8.362 9.682 4.181 -0.9076 -1.0267 1.5152 37417TIP3 H268826 8.366 9.722 4.326 -0.1566 1.6078 0.8143 37418TIP3 OH268827 7.061 6.269 2.970 0.3345 -0.1854 0.0180 37418TIP3 H168828 7.012 6.225 2.901 -0.5863 -0.3182 0.7351 37418TIP3 H268829 7.093 6.350 2.930 0.5241 -0.6572 -0.7933 37419TIP3 OH268830 4.479 10.561 2.380 0.0994 -0.7158 0.0829 37419TIP3 H168831 4.438 10.506 2.313 2.0391 -0.3483 -1.5284 37419TIP3 H268832 4.527 10.499 2.435 -0.2897 -0.8950 0.2234 37420TIP3 OH268833 11.882 8.798 0.627 -0.0690 0.1559 0.0903 37420TIP3 H168834 11.787 8.808 0.631 0.0506 1.6943 -0.2978 37420TIP3 H268835 11.916 8.886 0.644 1.3073 -0.4690 0.7554 37421TIP3 OH268836 7.609 3.043 0.244 -0.7363 -0.2686 0.1879 37421TIP3 H168837 7.699 3.075 0.249 -0.9577 0.2760 0.8412 37421TIP3 H268838 7.556 3.119 0.266 -1.2807 -1.0609 1.7395 37422TIP3 OH268839 2.191 10.050 0.380 0.1916 -0.0095 0.3351 37422TIP3 H168840 2.233 10.055 0.295 -1.4014 -0.4445 -0.5083 37422TIP3 H268841 2.109 10.100 0.370 -0.3539 -0.6431 1.3960 37423TIP3 OH268842 5.215 5.924 12.826 0.3464 0.3015 -0.1792 37423TIP3 H168843 5.213 5.842 12.876 -0.4159 -0.3855 -1.2814 37423TIP3 H268844 5.190 5.991 12.889 -0.0557 -0.4747 0.5075 37424TIP3 OH268845 11.059 0.321 1.330 0.0314 0.3666 0.1226 37424TIP3 H168846 11.134 0.348 1.277 0.2258 1.0297 0.7151 37424TIP3 H268847 11.083 0.235 1.363 0.1617 0.2057 -0.3894 37425TIP3 OH268848 1.001 4.697 3.928 -0.2005 -0.6184 0.8236 37425TIP3 H168849 0.949 4.662 4.000 1.2407 0.6052 2.5633 37425TIP3 H268850 0.940 4.751 3.878 -1.2913 -1.7006 0.9366 37426TIP3 OH268851 4.093 0.301 11.152 -0.0938 0.6433 0.3102 37426TIP3 H168852 4.085 0.254 11.235 -1.0670 1.4593 0.6962 37426TIP3 H268853 4.149 0.376 11.173 2.0661 -0.6434 -0.4697 37427TIP3 OH268854 7.481 11.881 2.729 0.6155 0.4748 -0.6499 37427TIP3 H168855 7.439 11.809 2.776 0.8857 1.2500 0.8358 37427TIP3 H268856 7.416 11.952 2.733 0.2535 0.2766 -2.3022 37428TIP3 OH268857 5.448 8.356 2.364 0.3852 0.0593 0.0516 37428TIP3 H168858 5.483 8.319 2.283 -1.3728 -0.1076 -0.6973 37428TIP3 H268859 5.518 8.346 2.428 1.2192 -1.3742 -1.0252 37429TIP3 OH268860 4.521 0.097 4.583 0.0452 -0.4283 0.1987 37429TIP3 H168861 4.566 0.045 4.649 0.8795 -1.3249 -1.0253 37429TIP3 H268862 4.513 0.184 4.622 0.0882 -1.0343 1.6411 37430TIP3 OH268863 3.601 8.776 4.217 -0.2293 0.2611 -0.8847 37430TIP3 H168864 3.683 8.770 4.266 -0.3540 -2.1546 -0.8220 37430TIP3 H268865 3.536 8.804 4.281 0.1724 0.1148 -0.4101 37431TIP3 OH268866 11.616 10.998 9.060 0.2763 0.2140 0.3929 37431TIP3 H168867 11.655 10.986 8.973 0.4772 1.1011 0.3516 37431TIP3 H268868 11.524 11.020 9.041 -0.0760 -1.1258 0.4659 37432TIP3 OH268869 5.498 7.275 11.777 1.0390 -0.0117 -0.6942 37432TIP3 H168870 5.540 7.307 11.857 1.4498 -1.1129 -0.4525 37432TIP3 H268871 5.464 7.353 11.735 0.6641 0.5816 0.6459 37433TIP3 OH268872 5.499 8.808 10.331 0.3891 -0.4496 -0.5825 37433TIP3 H168873 5.496 8.899 10.302 0.7111 -0.1095 0.3942 37433TIP3 H268874 5.587 8.778 10.308 0.3999 -0.4037 -0.6004 37434TIP3 OH268875 10.724 2.868 0.370 -0.0951 -0.3678 -0.6608 37434TIP3 H168876 10.662 2.869 0.443 1.1411 -2.0432 0.4794 37434TIP3 H268877 10.730 2.775 0.346 1.1144 -0.0859 -1.5070 37435TIP3 OH268878 10.732 5.959 10.224 0.4298 -0.1638 -0.4911 37435TIP3 H168879 10.645 5.920 10.214 0.2484 -0.1438 0.7854 37435TIP3 H268880 10.722 6.022 10.296 1.4915 -0.1437 -0.3433 37436TIP3 OH268881 2.422 0.065 10.789 -0.0147 -0.3186 0.5378 37436TIP3 H168882 2.432 0.061 10.884 1.3091 -0.5520 0.4046 37436TIP3 H268883 2.511 0.071 10.756 -0.5343 1.6970 -0.6191 37437TIP3 OH268884 6.880 7.697 0.932 0.0994 0.2180 0.2132 37437TIP3 H168885 6.949 7.644 0.971 -0.0581 -0.4537 -0.4012 37437TIP3 H268886 6.820 7.634 0.892 -0.0158 0.8567 -0.6671 37438TIP3 OH268887 9.923 5.716 8.980 0.3883 0.3347 0.2715 37438TIP3 H168888 9.861 5.654 9.018 0.8945 -2.6040 -3.1991 37438TIP3 H268889 9.869 5.789 8.949 -0.8040 -0.3468 0.7173 37439TIP3 OH268890 9.447 2.535 9.890 -0.0047 0.1020 -0.0654 37439TIP3 H168891 9.354 2.560 9.892 -0.2689 -0.4342 -2.3097 37439TIP3 H268892 9.449 2.448 9.930 -0.4922 0.0777 -0.0803 37440TIP3 OH268893 11.285 4.228 0.811 0.7424 0.1378 0.0019 37440TIP3 H168894 11.267 4.169 0.738 1.0527 1.3127 -1.0424 37440TIP3 H268895 11.202 4.274 0.826 0.8481 0.3276 0.0016 37441TIP3 OH268896 2.079 9.059 4.566 0.2717 0.1615 -0.1056 37441TIP3 H168897 2.022 9.135 4.566 -0.2875 -0.2348 1.3974 37441TIP3 H268898 2.124 9.061 4.650 0.3053 -1.1103 -0.0615 37442TIP3 OH268899 10.657 5.176 11.041 -0.2759 -0.1802 -0.0678 37442TIP3 H168900 10.644 5.081 11.035 -0.8903 -0.1394 0.4929 37442TIP3 H268901 10.648 5.195 11.134 -0.2315 0.4439 -0.1912 37443TIP3 OH268902 8.291 4.576 8.976 0.2539 0.1524 0.2652 37443TIP3 H168903 8.333 4.538 9.054 2.0754 -0.5986 -1.0212 37443TIP3 H268904 8.261 4.662 9.005 -1.0259 -0.8904 2.3570 37444TIP3 OH268905 10.834 8.464 11.978 -0.1530 0.7335 0.7245 37444TIP3 H168906 10.837 8.403 11.904 -1.7892 2.2015 -0.6707 37444TIP3 H268907 10.924 8.470 12.009 0.4109 -0.6732 -0.5464 37445TIP3 OH268908 10.547 0.164 2.989 0.7391 -0.2297 0.1784 37445TIP3 H168909 10.475 0.173 3.051 1.4459 -0.7723 1.1034 37445TIP3 H268910 10.625 0.184 3.040 1.2885 -0.0743 -0.6995 37446TIP3 OH268911 5.936 7.818 10.495 0.1365 -0.0887 -0.5500 37446TIP3 H168912 5.923 7.846 10.404 -1.4281 1.2852 0.0394 37446TIP3 H268913 5.894 7.732 10.500 0.4189 -0.2711 -1.1657 37447TIP3 OH268914 5.460 0.097 0.887 0.2282 0.1938 0.2253 37447TIP3 H168915 5.369 0.122 0.867 0.0834 -0.7251 -0.3173 37447TIP3 H268916 5.463 0.089 0.982 -0.7149 -1.3779 0.1572 37448TIP3 OH268917 9.538 3.874 2.433 0.1440 0.2119 -0.1828 37448TIP3 H168918 9.608 3.832 2.382 0.3465 1.2208 -0.7546 37448TIP3 H268919 9.558 3.851 2.524 0.1145 -1.1187 -0.4799 37449TIP3 OH268920 8.138 8.411 12.487 -0.0224 -0.1781 0.4777 37449TIP3 H168921 8.058 8.440 12.441 -0.3061 -1.5813 0.0277 37449TIP3 H268922 8.207 8.417 12.421 0.1693 0.6277 0.7436 37450TIP3 OH268923 4.182 3.109 1.879 0.2104 0.4988 0.4315 37450TIP3 H168924 4.092 3.113 1.912 0.3216 -0.6017 0.9212 37450TIP3 H268925 4.186 3.025 1.833 0.4389 1.4130 -1.2862 37451TIP3 OH268926 1.769 4.802 11.224 0.0296 -0.0725 0.2959 37451TIP3 H168927 1.708 4.744 11.179 0.6494 0.1190 -0.8249 37451TIP3 H268928 1.838 4.743 11.257 0.2385 -0.0710 -0.1326 37452TIP3 OH268929 8.809 4.536 11.723 -0.2796 0.1053 0.1097 37452TIP3 H168930 8.852 4.457 11.755 0.8232 0.5489 -0.2402 37452TIP3 H268931 8.859 4.561 11.646 -1.1044 0.7115 -0.2485 37453TIP3 OH268932 7.704 8.568 2.457 -0.2844 0.7790 -0.4498 37453TIP3 H168933 7.714 8.555 2.363 1.0623 -0.2822 -0.1886 37453TIP3 H268934 7.612 8.547 2.475 0.1037 -1.8229 -1.1347 37454TIP3 OH268935 7.590 4.689 0.837 -0.1317 0.5859 -1.2786 37454TIP3 H168936 7.595 4.766 0.894 -0.5118 -0.5924 0.4226 37454TIP3 H268937 7.497 4.671 0.828 -0.0297 0.0595 -1.3007 37455TIP3 OH268938 6.570 9.301 2.409 0.1179 -1.0298 -0.0627 37455TIP3 H168939 6.630 9.375 2.415 0.0708 -1.0212 0.3137 37455TIP3 H268940 6.627 9.225 2.399 0.1456 -0.8536 -1.4627 37456TIP3 OH268941 11.094 7.680 9.735 -0.0219 -0.2154 -0.1245 37456TIP3 H168942 11.167 7.702 9.678 -1.6008 0.8445 -1.8587 37456TIP3 H268943 11.019 7.672 9.676 -1.6391 0.3834 1.7208 37457TIP3 OH268944 5.802 1.725 8.001 0.4557 -0.4250 -0.1701 37457TIP3 H168945 5.736 1.733 8.069 -0.3356 0.3982 -0.9945 37457TIP3 H268946 5.753 1.694 7.924 0.8763 0.8523 -0.9818 37458TIP3 OH268947 8.631 3.748 10.571 0.2379 0.3440 0.5800 37458TIP3 H168948 8.724 3.762 10.554 -0.3519 1.8117 -1.7763 37458TIP3 H268949 8.615 3.657 10.544 1.0860 -0.1467 1.6581 37459TIP3 OH268950 4.547 10.931 12.167 0.1779 0.0181 0.0855 37459TIP3 H168951 4.569 10.902 12.255 -1.3619 -1.1124 0.1468 37459TIP3 H268952 4.579 10.861 12.110 -0.8819 -0.4028 -0.0238 37460TIP3 OH268953 1.736 1.016 1.134 -0.2048 -0.3346 -0.5696 37460TIP3 H168954 1.666 1.001 1.197 -0.1247 -0.9314 -0.6172 37460TIP3 H268955 1.709 1.094 1.086 -0.1228 0.3090 0.3943 37461TIP3 OH268956 9.460 9.069 8.769 0.1917 -0.7717 0.6942 37461TIP3 H168957 9.505 9.151 8.749 0.5613 -1.0455 0.4047 37461TIP3 H268958 9.392 9.095 8.832 -0.2927 -0.0874 -0.0725 37462TIP3 OH268959 1.210 7.683 8.642 0.1462 0.3143 0.2747 37462TIP3 H168960 1.211 7.775 8.670 -1.2614 0.5142 -0.2880 37462TIP3 H268961 1.260 7.682 8.560 -0.0043 0.6063 0.1789 37463TIP3 OH268962 0.388 5.752 0.625 -0.1754 -0.3453 -0.2491 37463TIP3 H168963 0.442 5.735 0.703 0.4509 0.7150 -0.4240 37463TIP3 H268964 0.302 5.777 0.661 0.3197 0.8718 0.1568 37464TIP3 OH268965 10.084 0.992 12.473 0.3420 0.0299 0.5999 37464TIP3 H168966 10.061 0.938 12.397 -1.3814 0.1943 0.9532 37464TIP3 H268967 10.029 0.958 12.544 -1.4875 2.7520 0.6256 37465TIP3 OH268968 7.375 7.905 0.458 -0.1696 0.2097 -0.4617 37465TIP3 H168969 7.367 7.832 0.518 0.3547 0.3457 -0.2147 37465TIP3 H268970 7.298 7.899 0.401 -1.5156 0.9925 1.1918 37466TIP3 OH268971 1.603 0.584 10.009 -0.1999 -0.2506 -0.1900 37466TIP3 H168972 1.555 0.610 9.931 -0.8210 -0.5229 0.0964 37466TIP3 H268973 1.695 0.602 9.988 -0.2291 -1.3745 -1.4090 37467TIP3 OH268974 11.251 2.655 11.118 -0.8598 0.0571 -0.0609 37467TIP3 H168975 11.193 2.706 11.175 -1.7685 -1.8655 0.8400 37467TIP3 H268976 11.226 2.564 11.135 1.2394 -0.7410 -1.0042 37468TIP3 OH268977 5.507 0.215 8.550 -0.6922 -0.1861 0.1224 37468TIP3 H168978 5.564 0.215 8.473 -1.1384 -0.1756 -0.2082 37468TIP3 H268979 5.426 0.175 8.520 -1.1114 0.4336 0.4051 37469TIP3 OH268980 2.107 5.761 1.302 0.0466 -0.0597 0.2518 37469TIP3 H168981 2.170 5.743 1.232 -0.8567 -2.0858 -0.1007 37469TIP3 H268982 2.150 5.827 1.357 0.7927 1.6392 -2.1808 37470TIP3 OH268983 2.309 1.068 2.704 0.0927 0.4608 -0.2885 37470TIP3 H168984 2.364 1.072 2.782 1.2070 -1.9235 -0.8733 37470TIP3 H268985 2.220 1.067 2.737 0.5602 -2.9433 1.2132 37471TIP3 OH268986 3.053 2.159 2.716 -0.0102 0.0076 0.3911 37471TIP3 H168987 3.113 2.164 2.791 0.9440 0.6387 -0.3939 37471TIP3 H268988 2.995 2.234 2.727 -0.4473 -0.4036 0.9629 37472TIP3 OH268989 9.919 4.641 3.063 -0.2344 -0.4955 0.1780 37472TIP3 H168990 9.979 4.660 2.991 0.1589 -0.0278 0.6181 37472TIP3 H268991 9.833 4.664 3.029 -0.0819 -0.5172 -0.2287 37473TIP3 OH268992 5.352 6.523 4.581 0.5219 -0.4182 -0.1269 37473TIP3 H168993 5.346 6.466 4.505 1.2193 -1.0169 0.2487 37473TIP3 H268994 5.408 6.474 4.642 0.5648 0.3718 0.4707 37474TIP3 OH268995 10.438 7.784 0.640 0.0533 0.1737 -0.5766 37474TIP3 H168996 10.396 7.699 0.650 -0.2422 0.2521 -1.1267 37474TIP3 H268997 10.370 7.841 0.606 0.3405 0.5523 -0.5260 37475TIP3 OH268998 7.280 4.361 12.299 0.2064 -0.2956 0.2393 37475TIP3 H168999 7.291 4.433 12.237 -1.5245 -2.1711 -2.4557 37475TIP3 H269000 7.364 4.357 12.345 1.0186 2.2283 -0.8324 37476TIP3 OH269001 10.164 9.281 1.283 -0.1902 0.1899 -0.0382 37476TIP3 H169002 10.203 9.194 1.288 0.3406 0.3798 -0.7755 37476TIP3 H269003 10.168 9.304 1.191 -0.2394 1.0349 0.1634 37477TIP3 OH269004 6.950 10.629 2.460 -0.0625 0.1341 0.7870 37477TIP3 H169005 7.039 10.596 2.467 -0.4504 -1.1129 -0.0089 37477TIP3 H269006 6.928 10.621 2.368 -0.7902 1.0440 0.8619 37478TIP3 OH269007 1.257 8.733 12.554 -0.2060 0.0986 -0.3287 37478TIP3 H169008 1.179 8.686 12.582 0.1677 -0.0852 0.4472 37478TIP3 H269009 1.224 8.814 12.514 -0.7758 0.6087 1.0824 37479TIP3 OH269010 3.424 1.389 9.115 0.1160 0.0844 -0.4356 37479TIP3 H169011 3.477 1.427 9.185 2.1130 -0.4250 -1.5895 37479TIP3 H269012 3.396 1.304 9.149 -1.0116 0.8614 0.6402 37480TIP3 OH269013 6.084 3.766 0.431 0.2762 0.0958 0.1572 37480TIP3 H169014 6.073 3.847 0.381 1.4034 0.1786 0.0196 37480TIP3 H269015 6.023 3.774 0.504 -1.2840 0.0509 -1.0845 37481TIP3 OH269016 6.309 6.450 3.551 0.0551 0.0119 0.0035 37481TIP3 H169017 6.257 6.434 3.472 -0.4132 0.2800 0.2508 37481TIP3 H269018 6.294 6.373 3.605 0.8794 -0.4616 -0.4307 37482TIP3 OH269019 6.359 7.427 1.679 -0.1900 -0.0196 0.2694 37482TIP3 H169020 6.411 7.461 1.606 -1.0611 0.0809 -0.3127 37482TIP3 H269021 6.312 7.503 1.713 -0.1783 -0.1635 0.6125 37483TIP3 OH269022 3.032 5.463 10.084 -0.0034 -0.4127 -0.0923 37483TIP3 H169023 2.991 5.377 10.077 0.3149 -0.5374 -0.4046 37483TIP3 H269024 3.077 5.461 10.169 0.4524 -0.7464 -0.3425 37484TIP3 OH269025 1.054 7.169 9.223 -0.4542 0.3403 0.1769 37484TIP3 H169026 1.061 7.115 9.302 -1.2675 -1.6817 -1.0397 37484TIP3 H269027 1.109 7.245 9.241 1.3605 -1.2330 1.7548 37485TIP3 OH269028 5.953 8.090 1.983 -0.1234 0.4068 0.0688 37485TIP3 H169029 5.909 8.011 2.017 0.0658 0.9365 1.6126 37485TIP3 H269030 5.991 8.061 1.900 -0.1557 -1.1153 0.5359 37486TIP3 OH269031 2.320 4.696 11.470 0.2880 0.0485 -0.8999 37486TIP3 H169032 2.273 4.779 11.463 1.4776 0.7765 -0.4800 37486TIP3 H269033 2.322 4.678 11.564 -2.2805 -1.8581 -1.1113 37487TIP3 OH269034 9.397 10.724 8.436 -0.1654 0.2308 0.5932 37487TIP3 H169035 9.374 10.784 8.365 0.7940 1.1335 1.0169 37487TIP3 H269036 9.492 10.727 8.441 -0.0941 -1.4742 0.5321 37488TIP3 OH269037 2.026 5.073 9.867 -0.4571 -0.0141 -0.2028 37488TIP3 H169038 2.051 5.157 9.906 0.1384 -0.5040 0.5051 37488TIP3 H269039 1.964 5.036 9.930 -0.8210 -0.0420 -0.5804 37489TIP3 OH269040 7.796 10.458 2.213 0.4055 -0.1466 0.1926 37489TIP3 H169041 7.887 10.481 2.195 0.0427 0.3494 -1.1538 37489TIP3 H269042 7.794 10.362 2.210 0.6524 -0.1309 -1.1190 37490TIP3 OH269043 10.996 5.578 2.706 -0.1767 0.4381 -0.2056 37490TIP3 H169044 10.920 5.520 2.697 0.7731 -0.7880 -0.5331 37490TIP3 H269045 11.071 5.519 2.708 0.6418 1.4182 2.5785 37491TIP3 OH269046 7.142 0.444 0.458 -0.0862 0.3069 -0.3651 37491TIP3 H169047 7.208 0.472 0.520 0.0115 0.0247 -0.3434 37491TIP3 H269048 7.137 0.516 0.394 2.6076 -1.0352 -2.2660 37492TIP3 OH269049 7.583 6.617 10.110 0.7028 0.0273 -0.3432 37492TIP3 H169050 7.591 6.712 10.114 1.0281 -0.0061 -0.2109 37492TIP3 H269051 7.510 6.597 10.170 1.0328 0.1392 0.0967 37493TIP3 OH269052 3.460 11.165 8.693 0.1051 -0.0777 0.2163 37493TIP3 H169053 3.453 11.074 8.722 -3.0350 -0.6616 -1.8486 37493TIP3 H269054 3.387 11.209 8.735 1.5034 1.5364 1.0664 37494TIP3 OH269055 6.882 11.678 11.744 0.0051 -0.4479 0.3258 37494TIP3 H169056 6.927 11.665 11.660 -0.5315 1.2644 -0.2804 37494TIP3 H269057 6.795 11.711 11.719 1.3309 4.9100 1.3901 37495TIP3 OH269058 2.777 10.475 0.826 -0.6680 0.3048 -0.0620 37495TIP3 H169059 2.771 10.539 0.756 0.3017 1.1742 0.6069 37495TIP3 H269060 2.869 10.478 0.854 -0.4190 -1.8850 -0.4576 37496TIP3 OH269061 1.301 2.411 11.632 -0.4968 0.6350 0.0261 37496TIP3 H169062 1.374 2.468 11.657 -0.6693 1.3871 -1.0991 37496TIP3 H269063 1.234 2.428 11.698 1.0569 -1.6564 2.3441 37497TIP3 OH269064 6.468 9.778 9.666 0.8968 0.5130 0.1922 37497TIP3 H169065 6.459 9.711 9.598 0.9430 2.1937 -1.5922 37497TIP3 H269066 6.562 9.781 9.685 0.7142 -0.9482 1.4236 37498TIP3 OH269067 3.347 7.910 12.858 0.0964 -0.2401 0.3021 37498TIP3 H169068 3.428 7.926 12.907 0.4716 -0.7264 -0.1446 37498TIP3 H269069 3.374 7.905 12.767 -0.6670 1.1193 -0.0248 37499TIP3 OH269070 4.921 9.919 2.810 -0.1951 -0.1170 -0.2493 37499TIP3 H169071 4.885 9.883 2.891 3.6163 -2.2007 0.7630 37499TIP3 H269072 4.953 10.006 2.833 -1.6838 0.4788 -0.3525 37500TIP3 OH269073 11.282 0.357 1.147 -0.0810 0.2462 0.0484 37500TIP3 H169074 11.258 0.421 1.081 -0.4624 1.2320 1.1150 37500TIP3 H269075 11.335 0.292 1.100 -0.7049 0.6893 -1.2923 37501TIP3 OH269076 9.944 8.269 -0.014 -0.2670 0.1036 0.1931 37501TIP3 H169077 10.010 8.204 0.008 0.5825 0.7536 -0.3900 37501TIP3 H269078 9.875 8.256 0.051 -1.4924 -3.3071 -1.5569 37502TIP3 OH269079 1.610 0.392 11.133 -0.2065 0.0655 0.2477 37502TIP3 H169080 1.611 0.372 11.226 0.9366 -0.2474 0.1917 37502TIP3 H269081 1.521 0.420 11.114 -0.6122 -0.4890 1.3026 37503TIP3 OH269082 3.256 10.149 4.499 0.2289 0.0029 -0.4005 37503TIP3 H169083 3.298 10.217 4.446 -1.1135 -0.7857 -2.6053 37503TIP3 H269084 3.308 10.071 4.484 0.3804 -0.0187 0.2133 37504TIP3 OH269085 5.429 5.230 3.712 -0.2208 -0.2169 -0.1602 37504TIP3 H169086 5.490 5.271 3.774 1.1757 0.4168 -1.8771 37504TIP3 H269087 5.443 5.276 3.630 0.2055 -3.0093 -1.7799 37505TIP3 OH269088 6.730 9.528 11.642 -0.4986 0.3490 -0.1706 37505TIP3 H169089 6.811 9.477 11.643 -1.2233 -0.8399 0.7334 37505TIP3 H269090 6.698 9.520 11.552 0.3921 0.8779 -0.5521 37506TIP3 OH269091 5.683 8.145 9.309 0.5695 0.1591 -0.2252 37506TIP3 H169092 5.658 8.053 9.322 -0.3294 0.4741 0.3402 37506TIP3 H269093 5.678 8.157 9.214 0.0036 -0.1869 -0.2428 37507TIP3 OH269094 11.738 1.204 3.729 -0.4825 0.1082 -0.3705 37507TIP3 H169095 11.707 1.274 3.671 1.2040 0.8722 -0.4164 37507TIP3 H269096 11.732 1.242 3.817 -1.1927 -0.3462 -0.2101 37508TIP3 OH269097 10.291 0.007 12.205 -0.3527 -0.1952 -0.1594 37508TIP3 H169098 10.331 0.093 12.196 0.8359 -0.6395 0.5685 37508TIP3 H269099 10.279 -0.024 12.115 -0.5896 0.6301 -0.4170 37509TIP3 OH269100 1.811 3.282 9.541 -0.0351 -0.1249 0.3460 37509TIP3 H169101 1.848 3.201 9.576 -0.4252 -1.2354 -1.6446 37509TIP3 H269102 1.836 3.349 9.604 0.7856 -1.6939 1.7727 37510TIP3 OH269103 6.627 3.218 1.028 -0.3274 0.3176 0.1975 37510TIP3 H169104 6.609 3.273 1.104 -0.0600 0.5847 0.0720 37510TIP3 H269105 6.542 3.205 0.986 -0.3120 1.1034 -0.0832 37511TIP3 OH269106 7.867 6.104 5.325 -0.3289 0.1342 0.6576 37511TIP3 H169107 7.863 6.199 5.338 0.4640 0.2867 -0.1254 37511TIP3 H269108 7.779 6.080 5.298 -0.4245 0.7211 0.4225 37512TIP3 OH269109 6.707 6.954 12.180 0.0797 0.1739 -0.5677 37512TIP3 H169110 6.747 6.954 12.267 -0.5360 -0.6058 -0.2699 37512TIP3 H269111 6.778 6.927 12.121 0.7583 1.6161 -0.4613 37513TIP3 OH269112 11.688 10.820 1.602 0.1106 -0.1844 -0.2213 37513TIP3 H169113 11.631 10.793 1.674 -0.6809 0.2471 -0.6670 37513TIP3 H269114 11.631 10.818 1.525 -0.1308 3.0796 -0.2420 37514TIP3 OH269115 5.453 3.037 10.749 0.5200 0.1096 -0.7033 37514TIP3 H169116 5.496 3.116 10.781 1.2861 -0.4935 -0.2115 37514TIP3 H269117 5.463 2.974 10.821 0.8680 -0.7753 -1.5180 37515TIP3 OH269118 0.347 9.859 12.661 -0.1128 -0.1327 0.8029 37515TIP3 H169119 0.386 9.931 12.611 -0.0615 -0.7070 -0.0066 37515TIP3 H269120 0.377 9.873 12.751 1.2933 -0.0799 0.3561 37516TIP3 OH269121 11.281 0.007 2.506 -0.0928 -0.2882 -0.8838 37516TIP3 H169122 11.187 0.023 2.500 -0.1931 -0.3272 0.4155 37516TIP3 H269123 11.307 -0.015 2.416 -1.2385 0.1298 -1.3341 37517TIP3 OH269124 9.816 9.702 2.393 -0.1651 -0.0697 -0.5004 37517TIP3 H169125 9.755 9.717 2.466 1.3211 -1.2307 1.0495 37517TIP3 H269126 9.866 9.784 2.388 -0.6754 0.2432 -0.6472 37518TIP3 OH269127 4.033 9.838 9.631 0.0233 0.5961 -0.7172 37518TIP3 H169128 3.971 9.910 9.641 -0.7772 -0.2731 0.8168 37518TIP3 H269129 4.048 9.806 9.720 -0.4440 -1.8175 -1.4458 37519TIP3 OH269130 11.873 8.803 2.039 -0.1655 -0.2892 -0.2955 37519TIP3 H169131 11.942 8.776 2.101 -0.8176 -2.1436 -0.3280 37519TIP3 H269132 11.811 8.731 2.039 -2.4409 1.5458 0.1402 37520TIP3 OH269133 9.847 3.746 2.103 -0.4326 -0.9258 0.2488 37520TIP3 H169134 9.880 3.771 2.017 0.4033 -2.9894 -0.0660 37520TIP3 H269135 9.849 3.828 2.153 -1.4154 0.4343 -1.7895 37521TIP3 OH269136 0.226 9.511 0.603 -0.0295 -0.5078 -0.3804 37521TIP3 H169137 0.186 9.585 0.648 0.3608 -0.5838 0.1006 37521TIP3 H269138 0.178 9.434 0.633 1.7815 -0.8683 1.8673 37522TIP3 OH269139 4.844 1.313 3.827 0.6049 0.2887 -0.6447 37522TIP3 H169140 4.851 1.320 3.732 0.7761 -1.0860 -0.7583 37522TIP3 H269141 4.750 1.317 3.845 0.4022 -1.5229 -1.1012 37523TIP3 OH269142 6.892 5.745 11.136 0.1327 -0.6513 -0.1062 37523TIP3 H169143 6.924 5.816 11.192 -1.9215 0.5584 -0.3885 37523TIP3 H269144 6.835 5.694 11.194 0.5217 -1.3042 -0.2821 37524TIP3 OH269145 2.537 1.796 1.583 -0.5554 -0.0268 -0.2591 37524TIP3 H169146 2.494 1.711 1.583 -0.6433 0.0179 -0.0793 37524TIP3 H269147 2.630 1.775 1.576 -0.4972 -0.1789 0.7947 37525TIP3 OH269148 10.045 9.114 10.418 -0.1200 -0.1876 0.3292 37525TIP3 H169149 10.009 9.028 10.399 1.3814 -0.8096 0.1813 37525TIP3 H269150 10.051 9.117 10.514 1.9443 -1.1873 0.2695 37526TIP3 OH269151 3.054 1.896 10.427 0.1679 0.3007 0.2214 37526TIP3 H169152 3.021 1.926 10.512 1.8452 -0.7701 1.3303 37526TIP3 H269153 3.067 1.802 10.438 0.0145 0.0661 -1.3856 37527TIP3 OH269154 9.176 10.512 1.057 0.1912 -0.1780 -0.4394 37527TIP3 H169155 9.145 10.600 1.081 -0.5420 -0.1365 -1.4523 37527TIP3 H269156 9.223 10.525 0.974 -1.9538 -1.0194 -1.8994 37528TIP3 OH269157 0.370 11.734 3.755 0.0241 -0.2900 -0.6011 37528TIP3 H169158 0.410 11.668 3.697 0.8679 -2.2028 1.9878 37528TIP3 H269159 0.444 11.770 3.804 -0.6968 1.1331 -0.5186 37529TIP3 OH269160 4.697 3.239 3.425 -0.0352 -0.6693 0.0876 37529TIP3 H169161 4.668 3.318 3.379 -0.7333 -0.3264 1.0809 37529TIP3 H269162 4.626 3.177 3.413 -0.0643 -0.6969 0.3919 37530TIP3 OH269163 5.535 6.774 2.002 -0.2038 0.5481 0.0083 37530TIP3 H169164 5.539 6.738 1.913 -0.1728 -0.0143 0.2311 37530TIP3 H269165 5.602 6.726 2.050 -0.8764 0.1659 0.5741 37531TIP3 OH269166 5.378 4.697 11.781 0.4607 0.4720 0.1257 37531TIP3 H169167 5.430 4.658 11.711 -1.0315 2.2177 -2.1193 37531TIP3 H269168 5.307 4.634 11.796 1.2627 -0.3112 0.7461 37532TIP3 OH269169 4.045 11.150 1.227 0.0005 0.4549 -0.2516 37532TIP3 H169170 4.103 11.205 1.173 3.4889 -1.6555 0.9941 37532TIP3 H269171 4.001 11.093 1.165 1.5669 0.1679 -1.1636 37533TIP3 OH269172 1.006 4.069 4.164 0.4476 -0.3526 -0.3237 37533TIP3 H169173 1.096 4.103 4.174 0.6374 -1.0374 0.3557 37533TIP3 H269174 0.984 4.035 4.250 -0.0261 -1.2658 -0.7967 37534TIP3 OH269175 2.572 7.781 10.908 -0.1711 0.3513 0.0630 37534TIP3 H169176 2.588 7.860 10.858 -0.6983 1.1620 1.1280 37534TIP3 H269177 2.488 7.748 10.874 -0.4240 0.7820 0.2564 37535TIP3 OH269178 7.276 8.342 4.024 0.7884 -0.0662 -0.0967 37535TIP3 H169179 7.281 8.343 4.120 1.9655 1.6456 -0.1431 37535TIP3 H269180 7.192 8.298 4.006 -1.1203 2.4380 1.8253 37536TIP3 OH269181 7.414 6.158 2.339 0.3857 0.6332 0.4160 37536TIP3 H169182 7.322 6.184 2.336 0.1158 -0.3719 -0.2284 37536TIP3 H269183 7.458 6.232 2.382 -0.4350 1.9274 -0.8681 37537TIP3 OH269184 5.291 8.265 4.081 0.2248 -0.0946 -0.7288 37537TIP3 H169185 5.326 8.352 4.099 1.1074 -0.6191 0.1961 37537TIP3 H269186 5.351 8.228 4.017 0.3530 -0.3493 -0.4605 37538TIP3 OH269187 4.184 10.247 0.061 -0.1714 -0.0760 0.0425 37538TIP3 H169188 4.180 10.217 0.152 -1.9351 -0.8838 -0.2582 37538TIP3 H269189 4.250 10.191 0.020 0.3260 0.0072 0.7040 37539TIP3 OH269190 2.250 0.379 9.232 -0.2596 -0.0068 0.0561 37539TIP3 H169191 2.187 0.447 9.255 -0.3267 0.0836 -0.3923 37539TIP3 H269192 2.232 0.308 9.293 0.1227 0.5599 0.8427 37540TIP3 OH269193 6.475 2.565 11.179 -0.1266 0.1465 -0.7409 37540TIP3 H169194 6.520 2.494 11.225 1.0060 1.8245 0.8905 37540TIP3 H269195 6.388 2.568 11.218 0.7350 1.3763 1.2271 37541TIP3 OH269196 11.340 9.909 8.353 -0.0015 -0.3247 -0.8846 37541TIP3 H169197 11.248 9.934 8.340 -0.5912 -2.6030 -1.5715 37541TIP3 H269198 11.384 9.942 8.274 -0.4698 -0.2776 -1.1339 37542TIP3 OH269199 4.467 1.810 12.146 0.3736 -0.0185 0.0570 37542TIP3 H169200 4.453 1.837 12.237 -1.9267 -0.3948 -0.1262 37542TIP3 H269201 4.449 1.716 12.145 3.2883 -0.6850 -0.3036 37543TIP3 OH269202 8.797 10.630 0.942 -0.1469 -0.2729 -0.4023 37543TIP3 H169203 8.783 10.536 0.957 0.4255 -0.0319 1.9403 37543TIP3 H269204 8.788 10.640 0.847 -1.0626 -2.5415 -0.6280 37544TIP3 OH269205 8.120 5.410 8.844 0.1426 -0.2866 -0.2661 37544TIP3 H169206 8.050 5.357 8.805 2.1278 -1.4850 -2.4674 37544TIP3 H269207 8.128 5.486 8.785 1.1277 -0.5239 -0.4586 37545TIP3 OH269208 4.869 4.368 3.661 -0.2742 0.1642 -0.5778 37545TIP3 H169209 4.889 4.451 3.705 2.1500 -0.4182 -0.4345 37545TIP3 H269210 4.783 4.343 3.695 -0.4044 1.8744 0.4985 37546TIP3 OH269211 8.320 8.173 8.179 -0.0721 -0.1279 0.1027 37546TIP3 H169212 8.389 8.173 8.246 -1.3255 -1.2744 1.4758 37546TIP3 H269213 8.263 8.245 8.205 0.8771 1.2300 -1.3978 37547TIP3 OH269214 10.085 10.715 2.521 0.1122 0.4495 -0.1294 37547TIP3 H169215 10.086 10.623 2.546 -0.7461 0.5957 0.5073 37547TIP3 H269216 10.134 10.718 2.439 -2.0796 -1.0124 -1.6035 37548TIP3 OH269217 6.230 5.006 11.780 0.0167 0.0464 -0.0484 37548TIP3 H169218 6.205 4.921 11.743 -0.2950 -0.9210 2.2628 37548TIP3 H269219 6.208 5.069 11.711 2.1214 -1.8383 -2.6552 37549TIP3 OH269220 3.332 6.090 1.875 0.5632 -0.2404 0.3649 37549TIP3 H169221 3.403 6.107 1.814 0.0017 -2.6000 -1.1063 37549TIP3 H269222 3.353 6.005 1.914 1.2931 1.4839 4.2012 37550TIP3 OH269223 2.208 3.922 1.069 -0.4981 0.6256 0.3882 37550TIP3 H169224 2.147 3.948 1.137 -1.0743 -0.7396 0.4183 37550TIP3 H269225 2.191 3.983 0.997 -0.4489 1.5547 1.1512 37551TIP3 OH269226 8.195 0.870 2.350 0.1045 -0.0621 -0.0871 37551TIP3 H169227 8.189 0.849 2.444 1.4555 -0.2368 -0.0159 37551TIP3 H269228 8.194 0.965 2.347 -1.0262 -0.0623 0.0081 37552TIP3 OH269229 8.125 10.468 3.636 0.7453 -0.0703 -0.2232 37552TIP3 H169230 8.216 10.484 3.661 0.7359 -0.9852 0.4587 37552TIP3 H269231 8.090 10.554 3.614 1.5282 0.4156 0.3850 37553TIP3 OH269232 5.007 3.676 10.328 -0.3767 0.0390 0.3421 37553TIP3 H169233 5.000 3.594 10.278 0.9727 1.0860 -1.7000 37553TIP3 H269234 5.054 3.651 10.407 -0.8731 -1.3350 0.2448 37554TIP3 OH269235 10.164 7.616 8.665 0.1590 0.4821 -0.1603 37554TIP3 H169236 10.119 7.652 8.741 -0.9142 0.6889 -0.8721 37554TIP3 H269237 10.228 7.683 8.641 -1.6324 1.8715 -1.3104 37555TIP3 OH269238 4.505 1.002 12.032 0.4428 -0.0472 -0.4562 37555TIP3 H169239 4.445 1.047 11.972 1.3966 0.0125 -1.3880 37555TIP3 H269240 4.583 0.984 11.980 0.7767 -1.2151 0.4027 37556TIP3 OH269241 5.004 1.550 2.110 -0.4838 -0.2403 -0.3828 37556TIP3 H169242 5.051 1.621 2.066 1.1887 -1.0703 -0.0286 37556TIP3 H269243 4.995 1.580 2.201 2.8036 -1.5528 0.5114 37557TIP3 OH269244 5.321 8.888 0.492 -0.4658 0.7928 -0.0473 37557TIP3 H169245 5.302 8.800 0.458 -0.9662 0.9549 -0.2026 37557TIP3 H269246 5.235 8.924 0.514 -0.1640 0.7579 1.2460 37558TIP3 OH269247 1.894 11.696 2.811 -0.2002 -0.0703 -0.2924 37558TIP3 H169248 1.960 11.633 2.781 -1.3937 -2.4329 1.7074 37558TIP3 H269249 1.917 11.714 2.903 -1.2676 0.5564 -0.1266 37559TIP3 OH269250 4.498 0.510 1.220 0.2061 -0.2617 0.0943 37559TIP3 H169251 4.471 0.537 1.307 0.5905 -0.7472 0.3666 37559TIP3 H269252 4.523 0.592 1.176 -0.6611 0.0643 0.1933 37560TIP3 OH269253 4.577 4.631 9.007 0.5521 0.3096 0.2297 37560TIP3 H169254 4.580 4.727 9.011 1.4276 0.2467 3.2081 37560TIP3 H269255 4.664 4.606 8.975 0.9654 0.4940 1.1819 37561TIP3 OH269256 2.305 0.898 9.008 0.2807 -0.1801 0.9548 37561TIP3 H169257 2.231 0.838 9.012 -0.4662 0.7224 1.1687 37561TIP3 H269258 2.379 0.847 9.040 -0.0136 -1.4255 -0.2583 37562TIP3 OH269259 7.586 5.238 0.483 0.1332 0.2361 0.1873 37562TIP3 H169260 7.497 5.210 0.504 -0.6557 2.3737 0.0126 37562TIP3 H269261 7.640 5.204 0.554 -1.1695 0.5583 1.3804 37563TIP3 OH269262 7.215 5.110 9.635 -0.0298 -0.2960 -0.4768 37563TIP3 H169263 7.285 5.133 9.696 -2.1022 0.2038 1.8512 37563TIP3 H269264 7.151 5.064 9.688 -1.8548 -0.0674 -2.3560 37564TIP3 OH269265 5.756 1.517 1.086 0.7271 -0.3138 0.3426 37564TIP3 H169266 5.717 1.602 1.064 0.6511 -0.9803 -2.3803 37564TIP3 H269267 5.689 1.473 1.139 -0.7748 -0.0569 -1.2635 37565TIP3 OH269268 8.033 10.815 9.920 0.0739 0.0285 0.1680 37565TIP3 H169269 7.967 10.765 9.969 0.6723 -1.7665 -0.7866 37565TIP3 H269270 8.116 10.771 9.940 0.6391 0.6954 -0.6462 37566TIP3 OH269271 11.206 6.457 9.215 -0.2507 0.4215 -0.0572 37566TIP3 H169272 11.234 6.438 9.305 -0.2638 -0.0781 -0.1565 37566TIP3 H269273 11.168 6.375 9.184 -0.6371 0.7142 -0.3746 37567TIP3 OH269274 0.957 8.926 0.459 -0.1265 0.0462 0.2147 37567TIP3 H169275 0.960 8.937 0.554 0.9179 -1.3265 0.3608 37567TIP3 H269276 0.884 8.866 0.443 2.0985 -2.9808 0.5645 37568TIP3 OH269277 6.214 5.509 8.679 -0.0317 -0.5474 -0.0748 37568TIP3 H169278 6.279 5.498 8.610 0.3378 -0.2737 0.2289 37568TIP3 H269279 6.165 5.588 8.654 -0.5032 -0.9620 -0.4998 37569TIP3 OH269280 1.876 4.495 2.638 0.2705 -0.5550 0.2116 37569TIP3 H169281 1.833 4.569 2.596 2.0465 0.6234 0.3810 37569TIP3 H269282 1.897 4.526 2.726 2.1575 -0.7840 -0.1287 37570TIP3 OH269283 10.430 2.423 9.109 -0.0075 -0.3010 -0.1637 37570TIP3 H169284 10.425 2.335 9.073 2.2996 -1.0637 1.1724 37570TIP3 H269285 10.428 2.411 9.204 2.7444 0.7466 0.1466 37571TIP3 OH269286 8.873 10.506 11.760 0.4109 -0.3647 -0.6517 37571TIP3 H169287 8.871 10.589 11.713 2.2861 -0.4819 -0.9956 37571TIP3 H269288 8.963 10.475 11.752 0.3484 -1.2932 1.4605 37572TIP3 OH269289 7.148 6.966 2.493 0.1642 -0.3982 0.3854 37572TIP3 H169290 7.059 6.938 2.470 0.0689 -0.1556 0.4470 37572TIP3 H269291 7.188 6.990 2.409 -0.6503 1.8218 0.5607 37573TIP3 OH269292 5.079 0.741 1.694 -0.1029 0.0613 -0.1383 37573TIP3 H169293 5.077 0.835 1.672 -0.0188 0.4387 1.3658 37573TIP3 H269294 5.166 0.727 1.730 -0.6274 -0.2449 1.0436 37574TIP3 OH269295 6.414 5.544 0.590 -0.1507 0.3496 -0.1030 37574TIP3 H169296 6.383 5.593 0.667 -0.4004 -1.4401 1.0008 37574TIP3 H269297 6.439 5.459 0.625 -0.2877 -0.5216 -2.0324 37575TIP3 OH269298 7.053 2.464 9.906 -0.0263 -0.7176 -0.7709 37575TIP3 H169299 7.100 2.547 9.904 0.0843 -0.7558 -0.0424 37575TIP3 H269300 6.977 2.477 9.849 -0.4574 0.1532 -0.0193 37576TIP3 OH269301 6.070 6.482 8.506 -0.2918 0.1163 0.2323 37576TIP3 H169302 6.090 6.436 8.588 -0.0895 1.6246 1.0651 37576TIP3 H269303 6.093 6.420 8.437 0.1419 -0.9494 1.3045 37577TIP3 OH269304 3.807 1.668 11.671 0.1622 0.1015 -0.6171 37577TIP3 H169305 3.876 1.602 11.665 0.0989 -0.3493 2.1175 37577TIP3 H269306 3.726 1.617 11.669 0.0741 0.1959 0.2824 37578TIP3 OH269307 5.628 3.681 9.970 -0.0350 -0.4077 -0.1321 37578TIP3 H169308 5.587 3.672 9.884 -2.2017 -0.2783 0.8201 37578TIP3 H269309 5.616 3.595 10.011 -0.6901 0.0605 0.6971 37579TIP3 OH269310 5.989 8.385 0.058 -0.4646 0.1071 -0.2525 37579TIP3 H169311 5.908 8.436 0.049 -0.1006 0.9945 1.0481 37579TIP3 H269312 6.028 8.386 -0.029 -0.6609 1.7851 -0.3581 37580TIP3 OH269313 7.695 11.342 12.578 -0.2421 0.2204 -0.6394 37580TIP3 H169314 7.720 11.255 12.610 -3.6040 -0.2175 1.3011 37580TIP3 H269315 7.761 11.364 12.513 1.1351 -3.4849 -0.7170 37581TIP3 OH269316 5.665 2.643 1.727 0.0629 0.0041 -0.6573 37581TIP3 H169317 5.734 2.679 1.671 -0.2986 0.9731 -0.5017 37581TIP3 H269318 5.711 2.606 1.802 0.4841 -0.3854 -1.1022 37582TIP3 OH269319 2.544 6.863 0.064 0.1169 0.4097 -0.1305 37582TIP3 H169320 2.531 6.769 0.079 0.1395 0.4156 -0.0730 37582TIP3 H269321 2.518 6.876 -0.027 0.2084 0.3294 -0.1686 37583TIP3 OH269322 5.068 1.654 0.934 -0.0823 -0.4596 0.1533 37583TIP3 H169323 5.078 1.559 0.924 1.0671 -0.1945 -1.7446 37583TIP3 H269324 5.144 1.691 0.889 0.3189 1.3652 2.1717 37584TIP3 OH269325 1.572 6.474 0.781 -0.2477 0.0953 0.3009 37584TIP3 H169326 1.594 6.427 0.701 2.6741 0.6781 0.6567 37584TIP3 H269327 1.479 6.495 0.772 -0.6270 -2.0818 -1.7244 37585TIP3 OH269328 9.870 8.103 0.863 -0.4389 0.0761 0.2328 37585TIP3 H169329 9.877 8.190 0.823 -1.0407 -0.7091 -1.6403 37585TIP3 H269330 9.803 8.113 0.930 -2.6095 0.4415 -1.8658 37586TIP3 OH269331 0.776 11.170 8.923 -0.0218 -0.2417 0.0726 37586TIP3 H169332 0.831 11.244 8.950 -0.3976 -0.0810 0.4116 37586TIP3 H269333 0.689 11.192 8.956 0.2179 -1.7083 1.8661 37587TIP3 OH269334 6.252 3.540 4.992 0.0940 -0.0603 -0.1646 37587TIP3 H169335 6.162 3.540 5.025 -0.3526 1.1182 -1.2960 37587TIP3 H269336 6.304 3.573 5.065 -0.7544 1.7005 -0.3145 37588TIP3 OH269337 0.392 8.922 3.246 -0.3682 0.0867 -0.1366 37588TIP3 H169338 0.386 9.007 3.203 -3.8357 0.6104 1.0262 37588TIP3 H269339 0.344 8.863 3.187 1.9059 -1.1410 -0.8815 37589TIP3 OH269340 3.715 10.113 2.036 -0.2654 -0.2786 -0.0434 37589TIP3 H169341 3.719 10.031 2.084 -0.4441 0.9821 2.2792 37589TIP3 H269342 3.695 10.179 2.102 -0.6517 1.5870 -1.8955 37590TIP3 OH269343 2.662 8.258 9.767 0.1819 -0.2618 0.5039 37590TIP3 H169344 2.654 8.164 9.782 -0.0110 -0.5470 -1.2230 37590TIP3 H269345 2.756 8.273 9.764 0.2630 -0.0647 2.4717 37591TIP3 OH269346 1.068 7.631 9.586 -0.0726 -0.1830 -0.2391 37591TIP3 H169347 1.023 7.638 9.501 -0.9952 0.7484 0.3077 37591TIP3 H269348 0.999 7.644 9.651 1.1256 2.3966 0.6339 37592TIP3 OH269349 10.448 7.797 9.687 0.1620 0.0228 -0.3546 37592TIP3 H169350 10.484 7.740 9.619 -0.9391 -0.1510 -0.8148 37592TIP3 H269351 10.475 7.885 9.661 -0.7949 0.0285 -1.4022 37593TIP3 OH269352 5.534 9.823 9.400 0.7961 -0.3240 -0.3445 37593TIP3 H169353 5.540 9.901 9.455 1.9511 -0.2363 -0.5755 37593TIP3 H269354 5.479 9.849 9.327 -1.0753 -0.5499 0.9196 37594TIP3 OH269355 0.044 9.731 10.985 0.2733 -0.8508 0.3728 37594TIP3 H169356 0.103 9.677 10.932 -1.3965 -1.0916 -1.3387 37594TIP3 H269357 0.082 9.819 10.982 0.3619 -0.9177 -1.0283 37595TIP3 OH269358 7.553 9.644 9.786 -0.6087 0.5556 -1.1786 37595TIP3 H169359 7.598 9.617 9.866 -2.3022 0.9291 -0.0388 37595TIP3 H269360 7.592 9.727 9.762 0.2736 0.1845 -1.0462 37596TIP3 OH269361 0.673 11.434 1.719 -0.8579 -0.3118 -0.2742 37596TIP3 H169362 0.643 11.364 1.661 1.8770 -1.8912 0.0266 37596TIP3 H269363 0.741 11.479 1.670 -0.1677 -0.1337 0.8073 37597TIP3 OH269364 3.317 8.741 4.093 0.3881 -0.1387 0.0486 37597TIP3 H169365 3.390 8.695 4.051 0.5608 1.1140 -1.0972 37597TIP3 H269366 3.348 8.759 4.182 0.2688 -2.2545 0.5934 37598TIP3 OH269367 2.439 10.620 11.907 0.5455 0.6283 -0.6529 37598TIP3 H169368 2.394 10.681 11.849 -2.8780 0.3200 1.3689 37598TIP3 H269369 2.457 10.543 11.853 -2.4443 0.3826 -1.4471 37599TIP3 OH269370 11.087 2.084 11.012 -0.0236 0.9774 -0.0570 37599TIP3 H169371 11.109 2.076 11.105 1.9263 0.7609 -0.5043 37599TIP3 H269372 11.152 2.145 10.977 -1.2870 1.7636 -1.1223 37600TIP3 OH269373 11.741 4.944 0.476 -0.0046 -0.7300 -0.4668 37600TIP3 H169374 11.784 4.963 0.560 -1.7124 -1.3592 0.6007 37600TIP3 H269375 11.794 4.873 0.438 0.3913 -0.9295 0.4156 37601TIP3 OH269376 4.107 0.077 10.502 -0.6253 0.0515 0.4772 37601TIP3 H169377 4.097 0.155 10.555 -3.6686 0.6783 -0.8163 37601TIP3 H269378 4.178 0.028 10.543 1.7743 3.6735 1.0229 37602TIP3 OH269379 9.625 11.665 3.888 0.3636 -0.1631 0.1688 37602TIP3 H169380 9.684 11.612 3.941 1.1668 -0.4499 -0.9861 37602TIP3 H269381 9.575 11.715 3.952 1.1778 -0.6305 1.2074 37603TIP3 OH269382 4.747 5.017 1.195 0.1496 -0.6532 -0.3880 37603TIP3 H169383 4.838 5.043 1.204 0.1060 -0.3539 -0.7843 37603TIP3 H269384 4.701 5.070 1.261 0.1167 -0.0125 -0.9173 37604TIP3 OH269385 6.427 0.541 10.581 -0.5482 -0.3201 0.3844 37604TIP3 H169386 6.478 0.493 10.515 -1.8306 0.6190 -1.3800 37604TIP3 H269387 6.417 0.479 10.653 0.7535 -1.4642 -0.3727 37605TIP3 OH269388 9.270 5.817 0.834 0.2969 0.2009 0.4166 37605TIP3 H169389 9.223 5.772 0.764 1.0429 0.6393 -0.3797 37605TIP3 H269390 9.202 5.864 0.882 -0.2845 -0.4925 0.2964 37606TIP3 OH269391 11.799 3.263 3.192 0.1872 -0.3272 -0.0962 37606TIP3 H169392 11.766 3.253 3.281 -1.4112 -0.9749 -0.7216 37606TIP3 H269393 11.742 3.208 3.138 0.1103 1.2280 -1.7312 37607TIP3 OH269394 0.365 4.099 1.499 -0.2765 0.4010 0.1023 37607TIP3 H169395 0.404 4.115 1.413 1.6920 1.6914 1.1888 37607TIP3 H269396 0.420 4.031 1.538 0.6331 1.8698 1.4536 37608TIP3 OH269397 11.574 1.488 9.417 0.6324 0.6715 0.2008 37608TIP3 H169398 11.632 1.424 9.458 -0.4244 0.0322 0.7423 37608TIP3 H269399 11.560 1.455 9.328 -0.2524 -0.1025 0.6142 37609TIP3 OH269400 4.170 2.827 1.410 -0.1749 0.5541 0.5412 37609TIP3 H169401 4.100 2.764 1.394 -0.1634 0.8332 -0.8010 37609TIP3 H269402 4.157 2.894 1.342 0.6379 1.2624 1.0622 37610TIP3 OH269403 1.803 6.665 0.576 -0.0604 0.4416 0.7058 37610TIP3 H169404 1.779 6.582 0.619 1.5315 -0.9204 -0.8908 37610TIP3 H269405 1.744 6.670 0.501 1.4338 -0.5418 -0.5824 37611TIP3 OH269406 6.021 9.573 9.354 -0.0813 -0.2208 0.4579 37611TIP3 H169407 6.053 9.526 9.277 1.0668 0.9885 0.1658 37611TIP3 H269408 6.072 9.654 9.356 -2.7461 1.5596 0.3312 37612TIP3 OH269409 10.879 10.035 1.821 -0.6822 0.0888 0.2685 37612TIP3 H169410 10.950 10.079 1.869 0.4244 0.2275 -1.3907 37612TIP3 H269411 10.835 10.105 1.774 -0.5503 -0.2552 -0.3800 37613TIP3 OH269412 8.750 1.479 11.665 0.3556 0.6345 -0.5014 37613TIP3 H169413 8.725 1.454 11.576 0.1868 0.8241 -0.5075 37613TIP3 H269414 8.707 1.563 11.679 -0.4599 0.1170 0.1445 37614TIP3 OH269415 8.153 2.995 2.204 0.0465 0.1215 0.4183 37614TIP3 H169416 8.119 3.084 2.207 -2.4296 -0.7473 0.5854 37614TIP3 H269417 8.089 2.943 2.252 1.3727 -1.7911 0.2546 37615TIP3 OH269418 7.109 5.153 4.803 0.4960 -0.1010 0.5367 37615TIP3 H169419 7.054 5.182 4.730 2.7750 -0.6609 -1.5750 37615TIP3 H269420 7.095 5.219 4.871 1.3032 2.9716 -1.9939 37616TIP3 OH269421 11.761 0.641 9.863 0.3055 0.1775 0.1263 37616TIP3 H169422 11.789 0.667 9.776 0.9023 -0.5105 0.1033 37616TIP3 H269423 11.682 0.589 9.849 -0.0501 0.7236 0.0653 37617TIP3 OH269424 9.673 6.484 3.371 0.2177 0.2043 0.0754 37617TIP3 H169425 9.590 6.496 3.416 0.9387 -1.3453 1.9915 37617TIP3 H269426 9.711 6.572 3.366 -2.0883 1.1996 -2.1788 37618TIP3 OH269427 6.012 5.397 12.479 -0.7681 0.2667 0.4228 37618TIP3 H169428 6.059 5.317 12.455 0.3335 0.5633 1.4865 37618TIP3 H269429 6.052 5.424 12.561 -4.1209 -0.5359 2.5041 37619TIP3 OH269430 10.361 3.038 4.588 0.5693 0.4969 -0.1474 37619TIP3 H169431 10.411 3.111 4.625 1.2988 -0.2952 0.4855 37619TIP3 H269432 10.428 2.976 4.559 -0.0363 -0.0036 -0.4997 37620TIP3 OH269433 9.039 0.661 4.677 0.8900 0.0727 -0.7964 37620TIP3 H169434 9.020 0.577 4.718 -1.8130 1.0977 0.2798 37620TIP3 H269435 9.126 0.651 4.640 2.3964 -1.8439 2.8493 37621TIP3 OH269436 4.106 11.435 11.815 0.0410 0.3125 -0.1974 37621TIP3 H169437 4.140 11.354 11.853 -1.0735 -0.2397 -0.3199 37621TIP3 H269438 4.143 11.438 11.726 -1.1935 -0.9369 -0.7901 37622TIP3 OH269439 0.473 0.960 11.928 -0.7911 0.1443 -0.1431 37622TIP3 H169440 0.544 1.021 11.948 -0.2034 -0.8052 0.8232 37622TIP3 H269441 0.503 0.914 11.850 -1.0221 0.7485 -0.5957 37623TIP3 OH269442 8.956 5.814 8.856 -0.3921 1.0495 0.5300 37623TIP3 H169443 8.987 5.734 8.815 -0.3499 -0.6417 3.6136 37623TIP3 H269444 8.888 5.847 8.796 0.3115 -0.6804 -1.3251 37624TIP3 OH269445 1.223 3.259 10.919 -0.6604 -0.4413 0.2746 37624TIP3 H169446 1.160 3.270 10.848 -1.3208 1.0769 1.0297 37624TIP3 H269447 1.203 3.173 10.956 -2.3031 -0.0173 0.4683 37625TIP3 OH269448 7.200 11.374 9.170 -0.4971 -0.7349 0.2463 37625TIP3 H169449 7.253 11.452 9.157 -1.9800 0.3473 0.4611 37625TIP3 H269450 7.165 11.383 9.259 -3.1150 -0.0437 -0.7651 37626TIP3 OH269451 10.263 0.480 0.103 -0.2738 -0.3911 0.6362 37626TIP3 H169452 10.256 0.575 0.097 -1.0748 -0.4278 0.8994 37626TIP3 H269453 10.332 0.457 0.041 -1.5120 0.1735 -1.0208 37627TIP3 OH269454 5.316 0.028 1.286 -0.0182 -0.3459 0.6324 37627TIP3 H169455 5.287 -0.052 1.242 0.8644 -1.2660 1.6399 37627TIP3 H269456 5.400 0.049 1.245 -1.0124 1.0544 -0.7753 37628TIP3 OH269457 9.803 3.468 1.696 0.1798 -0.0900 -0.2944 37628TIP3 H169458 9.746 3.481 1.772 -1.3172 -0.5570 -1.2835 37628TIP3 H269459 9.882 3.517 1.717 -0.6570 0.7686 1.0508 37629TIP3 OH269460 1.318 8.664 10.557 -0.6174 0.0109 0.5523 37629TIP3 H169461 1.386 8.645 10.493 0.2834 0.3640 1.3776 37629TIP3 H269462 1.236 8.663 10.507 0.0791 0.4348 -0.6321 37630TIP3 OH269463 5.474 6.561 1.390 0.6267 -0.1900 -0.6686 37630TIP3 H169464 5.430 6.516 1.318 0.4172 -0.2624 -0.4970 37630TIP3 H269465 5.436 6.522 1.469 0.4042 0.3226 -0.5166 37631TIP3 OH269466 9.559 2.728 12.179 -0.4198 -0.3800 0.3766 37631TIP3 H169467 9.654 2.736 12.180 -0.4987 0.6888 1.8699 37631TIP3 H269468 9.528 2.812 12.145 -0.8631 -0.0592 1.5395 37632TIP3 OH269469 2.050 3.464 9.655 -0.2635 0.4779 -0.2051 37632TIP3 H169470 2.038 3.541 9.600 -0.9999 0.8621 0.4676 37632TIP3 H269471 2.111 3.408 9.606 1.0025 1.8774 -0.2913 37633TIP3 OH269472 0.888 11.801 1.300 -0.2501 0.1671 -0.4446 37633TIP3 H169473 0.971 11.772 1.338 0.0752 0.1474 -1.1606 37633TIP3 H269474 0.839 11.836 1.375 -1.4766 -3.8357 0.8794 37634TIP3 OH269475 7.425 8.889 11.888 -0.1311 0.2289 0.1913 37634TIP3 H169476 7.459 8.961 11.942 -1.4586 1.8074 -0.9524 37634TIP3 H269477 7.502 8.852 11.846 0.6640 0.4902 1.3749 37635TIP3 OH269478 4.074 10.211 1.396 0.3433 -0.0921 -0.1724 37635TIP3 H169479 3.998 10.264 1.371 -1.0195 -1.7636 0.2702 37635TIP3 H269480 4.038 10.126 1.420 2.5557 -1.7195 -2.1416 37636TIP3 OH269481 2.282 2.009 12.245 -0.0719 0.3223 -0.4842 37636TIP3 H169482 2.214 2.035 12.307 -0.0119 0.6997 -0.5730 37636TIP3 H269483 2.362 2.005 12.298 -0.6179 -2.9686 0.2738 37637TIP3 OH269484 7.983 6.662 12.688 -0.1286 0.5991 -0.0554 37637TIP3 H169485 7.993 6.585 12.744 -1.8706 -0.6218 -1.3226 37637TIP3 H269486 7.968 6.734 12.749 1.7332 0.0146 1.1633 37638TIP3 OH269487 5.576 5.649 11.432 -0.3185 -0.0219 0.1363 37638TIP3 H169488 5.580 5.555 11.450 1.5162 -0.7272 -3.1921 37638TIP3 H269489 5.497 5.660 11.380 0.8116 -0.2875 -1.7298 37639TIP3 OH269490 8.780 1.607 12.642 0.1415 0.3590 0.7557 37639TIP3 H169491 8.735 1.669 12.585 0.3573 -1.1115 -1.1154 37639TIP3 H269492 8.873 1.627 12.630 0.3001 -1.0560 -0.8902 37640TIP3 OH269493 7.391 8.955 12.698 0.2580 -0.1614 -0.1963 37640TIP3 H169494 7.348 8.891 12.756 -1.3999 1.3442 0.3456 37640TIP3 H269495 7.416 9.027 12.757 2.5527 -0.4873 -0.7051 37641TIP3 OH269496 2.256 2.655 8.748 0.6919 -0.0436 -0.1271 37641TIP3 H169497 2.216 2.597 8.683 1.8321 -0.2300 -0.6736 37641TIP3 H269498 2.321 2.705 8.700 0.6560 0.7552 0.6168 37642TIP3 OH269499 3.458 10.826 4.164 -0.3831 0.3173 -0.0033 37642TIP3 H169500 3.552 10.820 4.148 0.1053 1.6982 1.8835 37642TIP3 H269501 3.418 10.824 4.078 1.3590 -0.3677 -0.8442 37643TIP3 OH269502 0.838 7.921 11.672 0.1284 0.0800 -0.0817 37643TIP3 H169503 0.792 7.899 11.591 0.5523 -0.2736 -0.2314 37643TIP3 H269504 0.931 7.922 11.647 0.1477 1.7999 -0.0191 37644TIP3 OH269505 11.467 4.496 12.476 -0.0123 0.0598 -0.3217 37644TIP3 H169506 11.451 4.431 12.407 -0.7962 0.0812 -0.1682 37644TIP3 H269507 11.543 4.546 12.445 0.7020 -1.0200 -0.3698 37645TIP3 OH269508 8.965 10.262 9.669 -0.1352 0.6964 0.4605 37645TIP3 H169509 8.961 10.175 9.709 0.9096 0.0609 -0.7244 37645TIP3 H269510 8.950 10.323 9.741 -0.9860 -0.4665 1.3028 37646TIP3 OH269511 8.079 8.865 0.328 0.7260 -0.2059 0.0650 37646TIP3 H169512 8.149 8.891 0.269 1.0563 3.0536 1.6729 37646TIP3 H269513 8.000 8.905 0.290 0.4054 -0.6008 0.3031 37647TIP3 OH269514 4.752 5.851 9.711 -0.0765 0.3795 -0.2342 37647TIP3 H169515 4.698 5.929 9.719 0.8670 0.9293 1.2650 37647TIP3 H269516 4.842 5.884 9.721 0.3939 -0.7642 -0.5918 37648TIP3 OH269517 4.361 9.948 8.974 -0.1463 -0.4805 -0.0471 37648TIP3 H169518 4.396 9.867 9.011 1.6376 0.6503 0.8314 37648TIP3 H269519 4.393 9.949 8.883 -0.7990 -1.0925 -0.2950 37649TIP3 OH269520 7.563 3.138 9.503 0.8728 -0.3579 -0.0302 37649TIP3 H169521 7.632 3.202 9.520 2.2128 -2.2459 2.1474 37649TIP3 H269522 7.604 3.073 9.446 0.6196 -0.9904 0.4970 37650TIP3 OH269523 5.696 6.992 8.699 0.1285 0.2429 0.2902 37650TIP3 H169524 5.696 6.902 8.665 -0.1545 0.8874 -1.5558 37650TIP3 H269525 5.787 7.020 8.694 0.0404 0.4422 -0.2731 37651TIP3 OH269526 8.457 8.683 11.337 -0.5579 0.1948 -0.7900 37651TIP3 H169527 8.368 8.717 11.341 -1.6469 -2.4281 3.0150 37651TIP3 H269528 8.493 8.700 11.424 1.2388 -2.0749 -0.9760 37652TIP3 OH269529 10.315 2.384 9.368 -0.0359 -0.3999 0.1539 37652TIP3 H169530 10.274 2.471 9.375 1.5445 0.3640 0.2470 37652TIP3 H269531 10.245 2.323 9.393 -1.5933 0.7257 -1.2215 37653TIP3 OH269532 5.754 5.187 12.902 -0.7169 0.1758 0.2078 37653TIP3 H169533 5.786 5.170 12.813 -1.3317 3.0211 -0.6442 37653TIP3 H269534 5.829 5.170 12.958 -0.3742 -1.8810 -0.7784 37654TIP3 OH269535 5.580 3.705 12.161 0.4917 0.5873 0.3530 37654TIP3 H169536 5.504 3.740 12.207 0.6201 1.4772 -0.0841 37654TIP3 H269537 5.649 3.771 12.175 0.3736 1.2041 -1.5581 37655TIP3 OH269538 2.488 11.175 2.185 -0.2001 0.4097 -0.4418 37655TIP3 H169539 2.557 11.216 2.132 1.1413 1.1543 1.7379 37655TIP3 H269540 2.444 11.115 2.125 -0.3686 2.9219 -3.0306 37656TIP3 OH269541 3.363 4.566 3.378 0.0257 0.1626 -0.4664 37656TIP3 H169542 3.339 4.474 3.380 1.6524 -0.2736 0.7166 37656TIP3 H269543 3.285 4.612 3.408 -0.2389 -0.9724 0.6674 37657TIP3 OH269544 10.868 0.074 9.922 -0.4783 -0.4079 -0.0187 37657TIP3 H169545 10.917 0.011 9.975 0.7208 0.0624 -0.5415 37657TIP3 H269546 10.779 0.038 9.919 -0.2284 -1.1884 1.0902 37658TIP3 OH269547 1.694 6.211 1.009 -0.4732 0.0917 -0.4053 37658TIP3 H169548 1.710 6.230 0.917 -0.6438 0.1919 -0.4146 37658TIP3 H269549 1.722 6.120 1.020 -1.5166 -0.2972 -0.8201 37659TIP3 OH269550 2.222 7.833 3.377 0.0490 -0.9404 0.1044 37659TIP3 H169551 2.201 7.914 3.424 0.5055 -0.4083 -0.5902 37659TIP3 H269552 2.140 7.808 3.335 0.2564 0.0228 -0.9413 37660TIP3 OH269553 8.798 8.112 11.669 0.1433 -0.1113 -0.2490 37660TIP3 H169554 8.705 8.133 11.673 -0.1713 -1.3186 -1.1217 37660TIP3 H269555 8.840 8.197 11.655 -0.8891 0.3228 -0.8493 37661TIP3 OH269556 10.489 0.768 1.221 -0.2398 0.0334 -0.0703 37661TIP3 H169557 10.437 0.697 1.259 0.0522 0.3396 0.9420 37661TIP3 H269558 10.493 0.748 1.128 -1.0649 -0.6979 0.0371 37662TIP3 OH269559 6.176 2.861 2.457 -0.0710 -0.1719 0.6797 37662TIP3 H169560 6.101 2.825 2.409 -2.5142 -0.1199 4.1083 37662TIP3 H269561 6.210 2.930 2.399 -3.1871 0.3419 -0.7577 37663TIP3 OH269562 6.110 9.770 9.846 -0.2888 0.4844 -0.0649 37663TIP3 H169563 6.024 9.802 9.820 -0.2417 1.3987 0.8264 37663TIP3 H269564 6.099 9.675 9.854 -0.0645 -0.0812 -4.2170 37664TIP3 OH269565 7.980 11.213 0.918 -0.0251 0.2070 0.2268 37664TIP3 H169566 7.938 11.132 0.892 -2.0579 1.4561 -0.6454 37664TIP3 H269567 7.908 11.273 0.937 1.3939 1.4906 1.9717 37665TIP3 OH269568 5.765 4.163 2.916 -0.1559 -0.2507 0.3498 37665TIP3 H169569 5.728 4.080 2.947 0.6955 -0.5137 0.7093 37665TIP3 H269570 5.791 4.209 2.996 0.6082 -0.2345 0.1043 37666TIP3 OH269571 10.231 11.419 11.260 1.1154 0.0788 -0.7426 37666TIP3 H169572 10.326 11.430 11.264 1.0055 1.3280 2.7336 37666TIP3 H269573 10.197 11.509 11.267 -0.1399 -0.4928 2.6820 37667TIP3 OH269574 3.030 4.140 3.173 0.6035 0.5129 0.2166 37667TIP3 H169575 3.072 4.120 3.089 0.0758 -2.0593 0.4788 37667TIP3 H269576 3.102 4.164 3.231 1.3382 -0.6860 -0.1717 37668TIP3 OH269577 7.665 6.896 10.129 0.4998 -0.2947 -0.4595 37668TIP3 H169578 7.746 6.944 10.110 0.1057 0.5138 -0.1600 37668TIP3 H269579 7.596 6.962 10.121 0.1282 -0.2978 1.8878 37669TIP3 OH269580 2.112 0.914 8.706 0.5867 -0.2117 -0.0228 37669TIP3 H169581 2.073 0.942 8.788 -0.1023 0.8316 -0.6919 37669TIP3 H269582 2.133 0.995 8.660 -1.5574 -0.7111 -2.0570 37670TIP3 OH269583 2.627 9.494 3.296 0.1165 0.4817 -0.2382 37670TIP3 H169584 2.551 9.469 3.243 1.2370 -0.2535 -1.5548 37670TIP3 H269585 2.700 9.495 3.235 1.3847 0.0992 1.2052 37671TIP3 OH269586 5.896 0.291 8.704 -0.0350 0.6450 -0.5095 37671TIP3 H169587 5.914 0.258 8.616 -1.5400 0.1821 -0.6599 37671TIP3 H269588 5.835 0.228 8.742 1.5376 0.1252 1.3673 37672TIP3 OH269589 6.434 5.835 10.600 -0.1585 -0.1587 -0.3041 37672TIP3 H169590 6.511 5.885 10.629 0.6000 -1.2736 -0.3237 37672TIP3 H269591 6.371 5.902 10.572 0.9831 0.7754 -0.7483 37673TIP3 OH269592 4.995 10.423 12.465 -0.1702 -0.5918 -0.4119 37673TIP3 H169593 5.026 10.501 12.420 -0.8673 -0.5841 -0.9000 37673TIP3 H269594 5.042 10.351 12.424 -0.1263 -0.4994 -0.5221 37674TIP3 OH269595 3.796 4.549 9.886 0.2279 -0.5959 -0.2311 37674TIP3 H169596 3.825 4.620 9.943 1.8997 -1.4946 0.0792 37674TIP3 H269597 3.807 4.583 9.797 -0.2130 -0.0159 -0.0723 37675TIP3 OH269598 2.059 2.579 2.044 -0.2331 -0.0861 0.5020 37675TIP3 H169599 2.155 2.584 2.042 -0.2844 1.9691 0.8340 37675TIP3 H269600 2.039 2.490 2.015 1.7829 -0.7009 0.8421 37676TIP3 OH269601 3.576 2.259 11.893 0.1754 -0.2042 -0.1312 37676TIP3 H169602 3.656 2.259 11.946 -0.6660 0.1051 1.2025 37676TIP3 H269603 3.581 2.338 11.840 0.0035 0.7536 1.2023 37677TIP3 OH269604 1.339 1.072 4.290 -0.0059 -0.2673 -0.2999 37677TIP3 H169605 1.324 1.151 4.342 2.6453 0.0342 0.1181 37677TIP3 H269606 1.383 1.012 4.349 -0.7900 -1.5854 -1.0037 37678TIP3 OH269607 7.296 4.411 9.157 -0.9533 -0.1398 0.4891 37678TIP3 H169608 7.331 4.360 9.230 0.9049 0.4775 0.0984 37678TIP3 H269609 7.330 4.366 9.079 1.1224 1.8672 0.1427 37679TIP3 OH269610 11.131 3.905 10.267 0.1670 0.3137 0.0756 37679TIP3 H169611 11.135 3.997 10.293 0.9713 0.4282 -0.4203 37679TIP3 H269612 11.205 3.864 10.312 -0.7517 -0.3147 1.0784 37680TIP3 OH269613 6.596 4.633 9.595 -0.1429 0.9329 0.2369 37680TIP3 H169614 6.623 4.621 9.504 -0.3116 1.2374 0.1460 37680TIP3 H269615 6.678 4.640 9.644 0.0542 -2.3674 0.5671 37681TIP3 OH269616 8.679 0.600 12.759 -0.0238 0.2882 -0.4058 37681TIP3 H169617 8.632 0.677 12.728 -0.9881 0.2905 0.9840 37681TIP3 H269618 8.669 0.535 12.689 -1.5954 0.5038 -0.4157 37682TIP3 OH269619 8.711 3.841 1.655 -0.0792 -0.4292 -0.3516 37682TIP3 H169620 8.806 3.843 1.662 -0.1123 0.4921 0.0509 37682TIP3 H269621 8.681 3.904 1.721 -0.9215 0.0867 -1.2084 37683TIP3 OH269622 7.541 6.151 9.527 -0.0742 -0.4112 0.1204 37683TIP3 H169623 7.576 6.217 9.468 -1.0799 -1.3240 -1.5903 37683TIP3 H269624 7.498 6.200 9.597 -0.2417 0.7386 -0.7656 37684TIP3 OH269625 0.925 1.923 8.833 0.4759 -0.1868 -0.9105 37684TIP3 H169626 0.852 1.911 8.772 0.3545 -0.5221 -0.7045 37684TIP3 H269627 0.953 2.014 8.820 -0.0341 -0.0287 -0.9347 37685TIP3 OH269628 7.317 7.339 12.054 -0.2284 -0.0147 0.7881 37685TIP3 H169629 7.223 7.343 12.033 0.3039 2.4355 -1.5794 37685TIP3 H269630 7.351 7.270 11.997 -0.4677 -0.4402 1.1547 37686TIP3 OH269631 6.015 6.681 0.952 -0.0054 -0.2569 0.3884 37686TIP3 H169632 5.975 6.730 0.880 -3.2999 0.0284 2.2240 37686TIP3 H269633 5.958 6.697 1.027 2.9267 -0.9844 3.0002 37687TIP3 OH269634 1.430 8.245 11.484 -0.4961 0.0284 0.2080 37687TIP3 H169635 1.441 8.230 11.578 -0.9589 0.7730 0.3841 37687TIP3 H269636 1.456 8.336 11.471 -1.3951 0.2356 -0.2170 37688TIP3 OH269637 5.894 0.667 10.021 0.3201 -0.0492 -0.9638 37688TIP3 H169638 5.910 0.747 9.972 0.0661 0.1196 -0.7766 37688TIP3 H269639 5.799 0.658 10.022 0.3154 0.0390 -0.3664 37689TIP3 OH269640 1.366 0.459 11.051 0.4318 0.2169 -0.2666 37689TIP3 H169641 1.387 0.551 11.072 -0.0331 0.0267 1.1691 37689TIP3 H269642 1.372 0.454 10.956 -0.9591 2.0968 -0.5077 37690TIP3 OH269643 6.711 1.811 11.647 -0.7443 0.0151 0.0931 37690TIP3 H169644 6.709 1.718 11.629 1.1678 0.2281 -1.5792 37690TIP3 H269645 6.650 1.823 11.720 -2.3818 -2.2399 -0.8080 37691TIP3 OH269646 4.029 2.103 12.628 0.4608 -0.0883 0.5456 37691TIP3 H169647 3.946 2.136 12.593 0.7097 1.5650 1.3825 37691TIP3 H269648 4.095 2.136 12.567 0.5115 -1.4662 -0.1613 37692TIP3 OH269649 11.078 9.158 0.137 -0.5763 -0.0180 0.3374 37692TIP3 H169650 11.121 9.133 0.219 0.2204 1.8868 0.5506 37692TIP3 H269651 10.986 9.171 0.162 -0.5535 -0.4972 0.6889 37693TIP3 OH269652 9.532 2.986 3.377 -0.8485 0.3537 0.3962 37693TIP3 H169653 9.589 2.946 3.311 1.9535 0.8587 2.3212 37693TIP3 H269654 9.487 2.912 3.417 -0.5821 -0.2188 -0.3394 37694TIP3 OH269655 2.538 0.221 9.341 0.0789 0.6557 0.3416 37694TIP3 H169656 2.489 0.164 9.282 -1.2340 1.5366 0.5357 37694TIP3 H269657 2.630 0.199 9.325 -0.2508 0.5090 -1.6657 37695TIP3 OH269658 1.220 7.227 11.182 -0.1241 0.1667 -0.1007 37695TIP3 H169659 1.222 7.137 11.149 -0.0997 0.5471 -1.1799 37695TIP3 H269660 1.311 7.245 11.206 0.0918 0.3001 -1.0081 37696TIP3 OH269661 8.945 9.768 10.754 0.1868 -0.0615 -0.5748 37696TIP3 H169662 8.946 9.775 10.850 0.4009 0.7798 -0.6251 37696TIP3 H269663 8.853 9.779 10.730 0.1291 -0.2936 -0.4630 37697TIP3 OH269664 2.545 10.123 3.596 0.4399 0.2392 -0.2428 37697TIP3 H169665 2.503 10.038 3.586 -0.4452 0.5828 0.4199 37697TIP3 H269666 2.618 10.121 3.534 0.5038 -1.0384 -0.1512 37698TIP3 OH269667 4.110 5.911 8.304 0.0974 -0.3339 -0.1746 37698TIP3 H169668 4.181 5.974 8.294 -0.9329 0.5577 -2.9749 37698TIP3 H269669 4.153 5.827 8.319 1.6170 0.5462 0.5790 37699TIP3 OH269670 3.023 9.746 4.108 -0.0865 -0.6558 -0.3103 37699TIP3 H169671 3.089 9.765 4.042 -0.4834 -1.7818 -1.0486 37699TIP3 H269672 2.964 9.684 4.066 -1.7115 0.4365 0.2861 37700TIP3 OH269673 4.406 6.197 9.090 0.5071 0.2763 0.3248 37700TIP3 H169674 4.403 6.272 9.030 -0.7526 -0.1026 -0.1135 37700TIP3 H269675 4.314 6.177 9.107 0.8441 -0.7380 0.9983 37701TIP3 OH269676 4.204 4.877 10.014 0.0570 0.0945 -0.5799 37701TIP3 H169677 4.254 4.840 9.942 0.7194 -2.2704 0.9766 37701TIP3 H269678 4.137 4.930 9.972 -0.0928 -1.8329 -2.9918 37702TIP3 OH269679 0.469 2.034 9.694 0.0648 -0.8895 0.1552 37702TIP3 H169680 0.399 2.013 9.633 -0.5875 1.1257 0.1212 37702TIP3 H269681 0.424 2.050 9.777 0.4559 0.3480 0.1501 37703TIP3 OH269682 10.793 7.015 10.433 0.4149 0.5430 0.6701 37703TIP3 H169683 10.828 7.098 10.401 1.4154 -0.5760 -1.3841 37703TIP3 H269684 10.699 7.021 10.415 0.1529 1.9106 2.2675 37704TIP3 OH269685 3.476 7.769 8.991 0.3256 1.1830 0.4985 37704TIP3 H169686 3.459 7.861 8.970 -1.7403 0.5577 -0.8720 37704TIP3 H269687 3.495 7.769 9.085 -1.2722 2.8403 0.8815 37705TIP3 OH269688 3.868 9.974 10.901 -0.3304 0.5182 0.0464 37705TIP3 H169689 3.811 9.897 10.898 -2.8507 2.2991 -2.3291 37705TIP3 H269690 3.825 10.038 10.844 2.9258 2.8456 -0.0473 37706TIP3 OH269691 8.357 1.047 12.889 0.2675 0.0276 0.5569 37706TIP3 H169692 8.381 0.992 12.814 1.3300 1.6389 -0.3564 37706TIP3 H269693 8.434 1.103 12.902 0.7230 -1.1413 3.7986 37707TIP3 OH269694 0.737 0.984 9.128 0.3234 0.2901 -0.1796 37707TIP3 H169695 0.705 0.909 9.077 -0.6260 0.7735 -0.3094 37707TIP3 H269696 0.806 1.022 9.073 1.9903 -1.4069 0.5838 37708TIP3 OH269697 8.531 1.571 2.414 -0.2502 0.4410 0.1116 37708TIP3 H169698 8.441 1.597 2.395 -0.5775 -0.0980 0.8819 37708TIP3 H269699 8.555 1.623 2.490 -0.4329 -0.4688 0.8112 37709TIP3 OH269700 11.614 5.385 1.165 0.0208 -0.2050 -0.4897 37709TIP3 H169701 11.660 5.416 1.244 1.7854 -0.8732 -1.2055 37709TIP3 H269702 11.603 5.464 1.112 -0.0932 0.0473 -0.0958 37710TIP3 OH269703 1.374 6.197 8.139 0.1222 0.3243 0.3789 37710TIP3 H169704 1.286 6.222 8.111 -0.5506 -1.1214 1.1172 37710TIP3 H269705 1.374 6.101 8.136 0.3702 0.0834 4.0919 37711TIP3 OH269706 2.614 3.894 11.627 0.0367 -0.1325 0.2364 37711TIP3 H169707 2.627 3.958 11.557 2.2082 -0.9044 -0.1497 37711TIP3 H269708 2.532 3.920 11.669 -0.3847 1.4282 -1.4364 37712TIP3 OH269709 4.159 7.867 11.879 -0.1043 0.1302 0.1975 37712TIP3 H169710 4.245 7.825 11.871 -0.3032 -0.2662 0.1224 37712TIP3 H269711 4.164 7.943 11.821 0.8784 1.2476 1.6610 37713TIP3 OH269712 10.705 11.402 1.900 0.2970 0.0898 0.7427 37713TIP3 H169713 10.735 11.319 1.937 0.3519 0.0219 0.5448 37713TIP3 H269714 10.781 11.460 1.906 -0.3759 0.8483 3.0177 37714TIP3 OH269715 5.920 3.115 9.842 0.3631 0.3411 -0.6871 37714TIP3 H169716 5.979 3.096 9.769 1.1624 -0.7168 0.1940 37714TIP3 H269717 5.927 3.209 9.855 1.7335 0.2672 -0.7230 37715TIP3 OH269718 8.164 10.018 0.780 1.0750 -0.1291 -0.0048 37715TIP3 H169719 8.116 10.092 0.816 -0.1954 -1.0474 0.2781 37715TIP3 H269720 8.192 10.047 0.693 0.7815 0.7570 0.1940 37716TIP3 OH269721 2.449 1.681 10.679 0.0396 -0.5954 -0.2452 37716TIP3 H169722 2.379 1.661 10.617 -1.6092 -2.7680 2.1393 37716TIP3 H269723 2.422 1.764 10.719 1.0006 0.7025 -2.1158 37717TIP3 OH269724 7.292 10.306 9.843 -0.1370 0.3069 0.4083 37717TIP3 H169725 7.285 10.210 9.847 -1.6804 0.4263 0.8560 37717TIP3 H269726 7.217 10.338 9.892 0.1898 1.7660 -0.0021 37718TIP3 OH269727 6.348 3.706 11.130 0.3214 -0.7419 -0.3594 37718TIP3 H169728 6.259 3.675 11.147 0.0260 -0.1130 -0.7285 37718TIP3 H269729 6.354 3.710 11.035 0.3896 0.2231 -0.3184 37719TIP3 OH269730 2.376 9.924 9.413 0.3370 0.5662 0.8592 37719TIP3 H169731 2.405 9.834 9.404 -0.8510 0.1123 1.3061 37719TIP3 H269732 2.359 9.953 9.323 1.9969 0.8083 0.6042 37720TIP3 OH269733 1.265 8.406 12.546 0.2743 0.8715 0.0103 37720TIP3 H169734 1.304 8.360 12.471 -0.2402 0.2802 0.0989 37720TIP3 H269735 1.188 8.450 12.510 0.4637 1.2292 0.0362 37721TIP3 OH269736 6.040 8.743 9.434 -0.4854 0.3651 0.0523 37721TIP3 H169737 5.962 8.688 9.429 -0.1843 -0.1169 0.5535 37721TIP3 H269738 6.037 8.782 9.521 -1.2988 2.0724 -0.7009 37722TIP3 OH269739 11.551 1.742 11.423 -0.5658 0.1354 0.2077 37722TIP3 H169740 11.559 1.669 11.485 -0.7194 -0.4409 -0.4448 37722TIP3 H269741 11.642 1.768 11.405 -0.3492 -1.5854 -1.5135 37723TIP3 OH269742 1.236 8.356 11.328 -0.5999 0.4749 -0.5894 37723TIP3 H169743 1.209 8.399 11.409 -2.1935 -1.8639 0.2229 37723TIP3 H269744 1.303 8.293 11.355 -0.6834 0.1268 -1.1731 37724TIP3 OH269745 9.610 2.075 1.366 -0.5110 -0.1559 -0.5758 37724TIP3 H169746 9.583 2.062 1.456 -0.6949 2.9064 -0.0702 37724TIP3 H269747 9.532 2.054 1.314 -1.1033 0.1646 0.1673 37725TIP3 OH269748 7.659 6.708 10.867 -0.1189 0.0831 0.1817 37725TIP3 H169749 7.566 6.692 10.882 -0.2504 0.6519 0.0018 37725TIP3 H269750 7.661 6.788 10.815 0.4476 -0.3292 -0.4394 37726TIP3 OH269751 3.465 0.301 2.803 0.1801 0.2294 0.6236 37726TIP3 H169752 3.422 0.319 2.720 -1.8378 -1.1714 1.2677 37726TIP3 H269753 3.474 0.386 2.845 -2.1744 0.6082 0.4879 37727TIP3 OH269754 10.204 8.723 0.070 0.4162 0.3768 -0.3901 37727TIP3 H169755 10.267 8.795 0.060 0.5220 0.2007 -1.0808 37727TIP3 H269756 10.244 8.651 0.021 1.1401 -0.7150 1.6999 37728TIP3 OH269757 6.116 11.007 0.725 0.6327 0.1646 -0.5133 37728TIP3 H169758 6.033 11.020 0.771 1.4474 0.6135 0.8698 37728TIP3 H269759 6.105 10.923 0.680 -0.0794 -0.4635 0.7790 37729TIP3 OH269760 4.481 6.790 3.065 -0.0870 0.4123 0.2507 37729TIP3 H169761 4.415 6.727 3.037 -0.6942 1.0817 0.1618 37729TIP3 H269762 4.448 6.875 3.035 0.8683 0.7431 0.1042 37730TIP3 OH269763 6.841 5.284 12.457 0.0458 -0.6005 -0.5325 37730TIP3 H169764 6.895 5.245 12.388 -0.6430 -1.1483 -0.7702 37730TIP3 H269765 6.808 5.366 12.418 1.4520 0.2361 -0.0502 37731TIP3 OH269766 5.637 5.266 10.330 -0.2188 -0.7052 -0.0338 37731TIP3 H169767 5.566 5.269 10.266 -1.4089 -3.1661 1.0544 37731TIP3 H269768 5.597 5.295 10.412 0.7568 0.3893 0.0880 37732TIP3 OH269769 2.090 1.776 10.103 0.7857 -0.5585 0.0910 37732TIP3 H169770 2.104 1.818 10.188 -0.1648 -1.8694 0.9223 37732TIP3 H269771 2.146 1.698 10.106 0.3112 -0.9118 -0.2631 37733TIP3 OH269772 8.414 9.559 1.451 0.1550 0.6947 -0.6126 37733TIP3 H169773 8.457 9.630 1.500 -0.1191 1.3463 -1.3028 37733TIP3 H269774 8.327 9.553 1.489 0.2598 0.5593 -0.3901 37734TIP3 OH269775 4.865 10.632 12.556 0.0693 -0.2645 -0.3734 37734TIP3 H169776 4.909 10.549 12.538 -0.8065 -0.7439 -0.3452 37734TIP3 H269777 4.843 10.628 12.649 1.1262 0.5461 -0.0662 37735TIP3 OH269778 11.071 9.597 2.908 0.0511 0.1102 -0.4056 37735TIP3 H169779 11.004 9.543 2.949 0.0640 -0.2878 -0.9068 37735TIP3 H269780 11.154 9.559 2.938 0.0571 0.0192 -0.5363 37736TIP3 OH269781 5.110 2.354 2.071 -0.4217 -0.6634 0.1553 37736TIP3 H169782 5.123 2.383 2.162 -0.5723 -0.6388 0.1697 37736TIP3 H269783 5.150 2.423 2.018 -1.1557 -0.2042 0.1767 37737TIP3 OH269784 9.967 11.023 11.508 -0.0804 -0.3747 -0.3813 37737TIP3 H169785 9.892 10.965 11.493 -0.5515 -0.3286 1.5669 37737TIP3 H269786 9.935 11.110 11.487 -0.7743 -0.2851 0.9626 37738TIP3 OH269787 7.801 8.741 12.712 -0.0105 -0.4910 -0.2857 37738TIP3 H169788 7.765 8.765 12.797 0.8208 0.6663 -0.2346 37738TIP3 H269789 7.889 8.710 12.732 -0.0348 -0.8067 -0.6655 37739TIP3 OH269790 1.999 11.354 10.787 1.0168 0.1695 0.1938 37739TIP3 H169791 2.086 11.319 10.768 0.8114 -0.3674 0.2397 37739TIP3 H269792 2.015 11.420 10.855 1.3241 -0.3021 0.5847 37740TIP3 OH269793 10.931 3.294 9.519 0.5027 0.2448 -0.7649 37740TIP3 H169794 10.938 3.374 9.569 1.5916 1.3730 -2.6206 37740TIP3 H269795 11.019 3.257 9.519 -0.0928 -1.3349 0.5610 37741TIP3 OH269796 7.497 4.303 10.586 0.0963 -0.4537 -0.2612 37741TIP3 H169797 7.403 4.312 10.599 0.3285 2.0362 0.2387 37741TIP3 H269798 7.525 4.242 10.653 -0.8419 0.7777 1.3242 37742TIP3 OH269799 11.115 4.564 10.512 -0.3245 -0.5186 0.2336 37742TIP3 H169800 11.194 4.603 10.548 -1.4647 1.6077 0.5602 37742TIP3 H269801 11.125 4.572 10.417 -0.4478 0.3898 0.2949 37743TIP3 OH269802 4.724 0.438 12.015 0.3630 0.3000 0.1501 37743TIP3 H169803 4.721 0.383 12.093 -0.6941 -0.4625 -0.3962 37743TIP3 H269804 4.632 0.454 11.994 0.6381 0.8941 -0.6666 37744TIP3 OH269805 8.989 1.439 8.215 0.3205 0.2141 -0.1906 37744TIP3 H169806 9.036 1.384 8.152 1.2217 0.0199 0.6205 37744TIP3 H269807 9.038 1.427 8.297 -1.1826 -0.0126 0.6981 37745TIP3 OH269808 5.460 11.174 3.477 -0.1941 -0.0735 0.2058 37745TIP3 H169809 5.395 11.204 3.541 0.8922 0.5165 1.0535 37745TIP3 H269810 5.542 11.171 3.525 0.3983 -0.9946 -0.8030 37746TIP3 OH269811 6.596 7.259 12.222 -0.4161 0.8436 -0.3674 37746TIP3 H169812 6.521 7.233 12.275 -1.3012 -0.9745 -2.3404 37746TIP3 H269813 6.643 7.177 12.206 0.3624 1.4985 -1.5570 37747TIP3 OH269814 2.513 1.763 11.525 -0.5791 -0.1153 -0.0468 37747TIP3 H169815 2.460 1.776 11.604 -2.2706 2.1401 -1.4163 37747TIP3 H269816 2.491 1.837 11.469 1.1523 -1.2008 -2.3395 37748TIP3 OH269817 3.354 8.443 2.922 -0.5801 0.3766 -0.2309 37748TIP3 H169818 3.341 8.381 2.994 -1.6113 0.1487 -0.6077 37748TIP3 H269819 3.377 8.389 2.847 -0.4988 0.5348 -0.3217 37749TIP3 OH269820 9.059 3.858 3.801 -0.1216 -0.0519 0.7741 37749TIP3 H169821 9.137 3.812 3.770 -0.3285 -0.5026 0.9084 37749TIP3 H269822 9.084 3.895 3.885 0.1534 0.3755 0.5056 37750TIP3 OH269823 0.911 6.271 12.664 0.2104 0.0575 -0.1348 37750TIP3 H169824 0.847 6.260 12.734 0.2582 -2.5344 -0.3853 37750TIP3 H269825 0.987 6.219 12.692 1.3996 1.3395 -0.8203 37751TIP3 OH269826 0.470 5.405 1.935 -0.4392 -0.3806 0.2774 37751TIP3 H169827 0.547 5.353 1.957 -0.0521 0.2174 0.3493 37751TIP3 H269828 0.421 5.350 1.874 0.8064 -0.1673 -0.9834 37752TIP3 OH269829 2.310 5.400 9.562 0.2879 0.4817 -0.5463 37752TIP3 H169830 2.300 5.488 9.525 1.1526 0.8885 0.1472 37752TIP3 H269831 2.355 5.350 9.494 -0.0799 0.6052 -0.8874 37753TIP3 OH269832 5.267 7.204 11.460 -0.3307 0.6205 -0.3553 37753TIP3 H169833 5.292 7.219 11.369 -3.8521 0.6160 -1.5062 37753TIP3 H269834 5.185 7.252 11.470 -1.2762 -1.2640 2.0913 37754TIP3 OH269835 1.566 4.620 11.099 -0.5192 0.2086 0.1733 37754TIP3 H169836 1.480 4.662 11.103 -1.0167 -0.8201 0.5375 37754TIP3 H269837 1.585 4.613 11.006 -0.5830 0.9227 0.1004 37755TIP3 OH269838 5.885 9.805 10.965 -0.6762 0.2058 0.3701 37755TIP3 H169839 5.907 9.814 11.058 -1.4087 -0.6884 0.6456 37755TIP3 H269840 5.868 9.712 10.953 -0.6420 0.3156 -0.6617 37756TIP3 OH269841 3.816 5.676 0.122 0.0538 -0.3424 -0.4002 37756TIP3 H169842 3.743 5.677 0.061 -0.0585 -0.4132 -0.2657 37756TIP3 H269843 3.846 5.585 0.123 0.1147 -0.3231 -0.4195 37757TIP3 OH269844 11.434 3.612 4.374 -0.3264 0.6459 -0.5021 37757TIP3 H169845 11.364 3.548 4.362 -0.4314 0.7665 -0.5349 37757TIP3 H269846 11.409 3.662 4.452 -1.0318 1.6600 -1.3532 37758TIP3 OH269847 1.422 4.599 10.221 -0.1643 -0.7701 0.2560 37758TIP3 H169848 1.327 4.589 10.218 -0.1128 -2.7226 2.3730 37758TIP3 H269849 1.455 4.531 10.163 -0.0450 -1.0770 0.6810 37759TIP3 OH269850 10.151 4.644 8.636 0.6137 -0.0488 -0.0205 37759TIP3 H169851 10.245 4.661 8.627 0.2522 0.9590 -2.9436 37759TIP3 H269852 10.133 4.574 8.574 -0.7775 0.7308 -0.5502 37760TIP3 OH269853 10.493 5.617 0.219 0.1152 0.3004 -0.1216 37760TIP3 H169854 10.456 5.647 0.302 2.1597 0.9940 0.6161 37760TIP3 H269855 10.515 5.697 0.172 -0.1948 -0.0894 -0.9625 37761TIP3 OH269856 11.107 1.399 11.118 -0.3220 -0.4138 0.1901 37761TIP3 H169857 11.035 1.360 11.067 1.3222 -0.6606 -2.0983 37761TIP3 H269858 11.185 1.354 11.087 1.2332 2.1028 0.1578 37762TIP3 OH269859 2.646 11.869 2.474 0.2616 0.0240 -0.6182 37762TIP3 H169860 2.652 11.805 2.403 1.1825 0.7101 -1.1883 37762TIP3 H269861 2.726 11.921 2.466 -0.3744 1.1305 -0.0666 37763TIP3 OH269862 7.156 3.841 12.908 -0.7768 -0.4695 0.0632 37763TIP3 H169863 7.096 3.868 12.839 0.8961 4.5835 0.2045 37763TIP3 H269864 7.230 3.802 12.860 -1.3563 -0.7469 -0.6268 37764TIP3 OH269865 7.523 5.395 2.959 -0.2794 0.3724 0.1507 37764TIP3 H169866 7.455 5.449 2.999 -0.8975 -0.3179 0.0350 37764TIP3 H269867 7.507 5.403 2.865 1.8651 2.9300 -0.1288 37765TIP3 OH269868 7.442 5.035 9.459 -0.4274 -0.3445 -0.4024 37765TIP3 H169869 7.370 5.041 9.522 0.4706 -2.3545 0.9175 37765TIP3 H269870 7.519 5.062 9.508 0.0738 -0.4880 -1.0931 37766TIP3 OH269871 8.776 1.602 10.958 -0.0372 0.5127 0.6447 37766TIP3 H169872 8.761 1.545 10.882 -0.3400 -0.1916 1.2202 37766TIP3 H269873 8.870 1.616 10.959 -0.1182 1.2203 -0.3456 37767TIP3 OH269874 11.314 7.788 3.032 0.2266 0.0578 -0.1326 37767TIP3 H169875 11.408 7.803 3.031 0.1892 0.2923 0.0218 37767TIP3 H269876 11.275 7.871 3.004 0.0773 -0.1358 -0.5154 37768TIP3 OH269877 2.026 0.913 12.926 0.1553 0.4665 -0.2816 37768TIP3 H169878 1.995 0.952 13.008 1.2802 -1.3667 1.1112 37768TIP3 H269879 1.988 0.967 12.857 -3.5603 0.2284 1.3256 37769TIP3 OH269880 1.695 7.210 9.157 1.0119 -0.2787 0.0470 37769TIP3 H169881 1.752 7.137 9.136 -0.1342 -0.9596 -0.8360 37769TIP3 H269882 1.656 7.235 9.073 -0.6464 -0.4350 0.7307 37770TIP3 OH269883 0.907 3.853 0.260 -0.7135 -0.0060 -0.4611 37770TIP3 H169884 0.826 3.807 0.238 -0.7731 1.6645 -4.6069 37770TIP3 H269885 0.879 3.942 0.282 -0.0779 0.1419 -0.2145 37771TIP3 OH269886 8.669 3.795 11.043 0.2126 0.2656 -0.4435 37771TIP3 H169887 8.641 3.723 11.100 2.4342 -0.1161 0.2789 37771TIP3 H269888 8.615 3.870 11.070 -0.5701 -0.5653 0.3518 37772TIP3 OH269889 3.722 11.167 4.820 -0.3141 0.2362 -0.2488 37772TIP3 H169890 3.647 11.163 4.879 -0.6059 2.7093 -0.3399 37772TIP3 H269891 3.701 11.236 4.758 0.9720 -0.7533 -1.8791 37773TIP3 OH269892 6.855 8.639 1.053 -0.3236 -0.1404 -0.2345 37773TIP3 H169893 6.807 8.654 1.135 -3.7271 -2.5314 -1.5734 37773TIP3 H269894 6.790 8.651 0.984 2.4723 2.0526 -2.7647 37774TIP3 OH269895 2.346 9.615 12.360 -0.2996 0.0013 -0.2119 37774TIP3 H169896 2.405 9.621 12.285 1.1574 -0.0529 0.8928 37774TIP3 H269897 2.388 9.667 12.428 -2.5579 1.6880 0.0145 37775TIP3 OH269898 4.772 5.398 11.353 -0.4450 -0.0072 -0.0976 37775TIP3 H169899 4.751 5.464 11.287 1.1775 -0.3879 -1.0468 37775TIP3 H269900 4.785 5.317 11.302 1.1875 -0.2316 0.6274 37776TIP3 OH269901 7.441 10.628 8.922 -0.1005 -0.3082 0.5015 37776TIP3 H169902 7.370 10.617 8.985 -2.1278 0.0788 -1.5799 37776TIP3 H269903 7.415 10.705 8.870 0.6173 -1.5308 -1.8196 37777TIP3 OH269904 0.405 6.355 12.954 -0.2472 -0.0731 -0.5001 37777TIP3 H169905 0.487 6.392 12.987 0.2697 0.2531 -2.0306 37777TIP3 H269906 0.387 6.405 12.874 -1.4027 -0.8123 -0.7283 37778TIP3 OH269907 5.088 9.846 10.888 0.1495 0.4280 -0.4295 37778TIP3 H169908 5.072 9.840 10.982 -1.2448 -2.3614 -0.7340 37778TIP3 H269909 5.182 9.836 10.878 0.3000 0.7085 0.6581 37779TIP3 OH269910 5.690 4.678 9.292 -0.5818 0.0534 0.0225 37779TIP3 H169911 5.699 4.588 9.323 -0.0323 -0.0044 -0.2936 37779TIP3 H269912 5.780 4.708 9.276 -0.6964 0.9739 0.9982 37780TIP3 OH269913 6.326 5.905 11.325 -0.1681 0.6828 -0.6577 37780TIP3 H169914 6.360 5.889 11.413 0.6659 1.3543 -0.8411 37780TIP3 H269915 6.247 5.851 11.319 1.5892 -2.0438 -0.7151 37781TIP3 OH269916 2.301 0.081 11.290 -0.4523 0.0921 0.0957 37781TIP3 H169917 2.324 0.167 11.324 -0.1095 -0.2887 0.8697 37781TIP3 H269918 2.313 0.022 11.364 0.7546 -0.8491 -0.8092 37782TIP3 OH269919 1.681 0.477 1.623 0.3170 -0.3087 -0.2952 37782TIP3 H169920 1.656 0.408 1.562 -1.2711 2.2519 -2.8728 37782TIP3 H269921 1.610 0.479 1.687 0.3808 -1.0677 -0.1993 37783TIP3 OH269922 8.145 1.466 0.841 -0.1211 0.9688 0.9111 37783TIP3 H169923 8.225 1.429 0.879 -0.6675 -1.1272 0.1486 37783TIP3 H269924 8.159 1.561 0.842 2.7074 0.6343 0.0650 37784TIP3 OH269925 6.115 6.475 12.754 -0.0402 -0.2758 0.7713 37784TIP3 H169926 6.190 6.427 12.789 -0.6561 -2.1461 -0.2890 37784TIP3 H269927 6.144 6.566 12.748 1.8002 -0.7994 1.2459 37785TIP3 OH269928 0.150 7.080 10.000 0.0400 0.1046 -0.0848 37785TIP3 H169929 0.137 7.134 9.922 0.2140 2.3555 1.3512 37785TIP3 H269930 0.209 7.010 9.972 -2.1472 -0.8931 -2.6618 37786TIP3 OH269931 0.656 5.883 12.316 -0.0030 0.7821 0.1979 37786TIP3 H169932 0.681 5.970 12.346 0.6327 0.8455 -0.4950 37786TIP3 H269933 0.719 5.824 12.357 0.0168 0.7280 0.0918 37787TIP3 OH269934 7.888 9.626 10.692 -0.2562 -0.2777 0.1894 37787TIP3 H169935 7.856 9.651 10.778 -0.0506 0.5661 0.0381 37787TIP3 H269936 7.823 9.660 10.631 0.6527 1.0409 -0.0926 37788TIP3 OH269937 0.560 11.826 8.593 0.6898 -1.0524 0.2535 37788TIP3 H169938 0.553 11.920 8.576 1.8074 -0.5946 2.0469 37788TIP3 H269939 0.478 11.803 8.637 0.4334 -0.9142 -0.1522 37789TIP3 OH269940 3.795 4.972 2.670 0.0188 -0.0787 0.1679 37789TIP3 H169941 3.811 4.886 2.710 0.1311 0.5647 1.5547 37789TIP3 H269942 3.728 5.012 2.725 -0.6936 0.3917 -0.9931 37790TIP3 OH269943 7.949 5.216 0.917 -0.1008 0.5285 0.0893 37790TIP3 H169944 7.953 5.281 0.988 -0.2470 1.2946 -0.5870 37790TIP3 H269945 7.984 5.136 0.956 -1.9429 0.3821 1.6160 37791TIP3 OH269946 7.128 11.641 0.555 -0.4245 -0.1293 -0.0292 37791TIP3 H169947 7.112 11.627 0.649 -1.9813 -1.4101 -0.4492 37791TIP3 H269948 7.209 11.691 0.552 -1.0830 1.1979 2.0680 37792TIP3 OH269949 7.318 0.503 9.968 -0.6182 0.3506 -0.3378 37792TIP3 H169950 7.237 0.551 9.950 -0.8847 0.0338 0.0052 37792TIP3 H269951 7.346 0.470 9.883 -0.4273 1.1202 -0.5813 37793TIP3 OH269952 4.106 1.165 9.585 0.0916 0.3855 0.8937 37793TIP3 H169953 4.025 1.115 9.579 0.5040 -0.1276 -3.2852 37793TIP3 H269954 4.081 1.253 9.555 0.7899 0.5876 0.8981 37794TIP3 OH269955 5.365 2.844 9.448 -0.0146 0.0765 -0.5513 37794TIP3 H169956 5.273 2.869 9.451 0.0578 0.6404 -2.0297 37794TIP3 H269957 5.367 2.766 9.392 -0.0536 -2.6259 2.8470 37795TIP3 OH269958 6.564 7.310 10.698 0.4282 0.0474 0.2003 37795TIP3 H169959 6.484 7.294 10.748 0.1273 1.1360 0.0990 37795TIP3 H269960 6.533 7.326 10.608 0.8264 -0.3320 -0.0080 37796TIP3 OH269961 9.541 1.906 8.660 0.2194 -0.0465 0.7889 37796TIP3 H169962 9.580 1.921 8.746 0.1937 1.1088 0.6187 37796TIP3 H269963 9.599 1.842 8.618 0.1591 -0.7192 1.6983 37797TIP3 OH269964 8.592 6.915 3.678 -0.1730 -0.3259 -0.0273 37797TIP3 H169965 8.496 6.916 3.672 -0.1868 2.2594 -0.5579 37797TIP3 H269966 8.614 6.995 3.726 1.7489 0.0062 -1.3455 37798TIP3 OH269967 0.739 0.469 0.224 -0.2085 0.2868 0.4372 37798TIP3 H169968 0.705 0.413 0.293 0.0702 1.0739 1.2254 37798TIP3 H269969 0.729 0.558 0.257 -1.5739 0.8040 -1.2010 37799TIP3 OH269970 1.458 11.380 3.705 0.2510 0.0155 -0.3831 37799TIP3 H169971 1.534 11.408 3.755 0.7172 0.0750 -1.1135 37799TIP3 H269972 1.427 11.460 3.662 -0.2415 -0.0039 -0.0692 37800TIP3 OH269973 5.342 4.365 3.700 -0.1324 -0.6865 0.3554 37800TIP3 H169974 5.429 4.354 3.738 -0.5896 0.4918 1.8295 37800TIP3 H269975 5.357 4.408 3.616 0.6644 0.4446 1.0543 37801TIP3 OH269976 9.525 3.169 12.361 0.6080 0.5587 0.0023 37801TIP3 H169977 9.466 3.115 12.413 0.2513 -0.3495 -1.3160 37801TIP3 H269978 9.551 3.239 12.421 -0.2063 -0.1457 1.2331 37802TIP3 OH269979 10.904 0.046 9.441 -0.0655 0.1210 -0.4963 37802TIP3 H169980 10.871 -0.033 9.484 2.7367 -0.7640 0.2667 37802TIP3 H269981 10.998 0.047 9.462 -0.0567 3.9788 0.0114 37803TIP3 OH269982 2.701 6.161 0.374 -0.1798 0.0115 0.5050 37803TIP3 H169983 2.673 6.091 0.315 1.2556 -0.1818 0.0119 37803TIP3 H269984 2.647 6.236 0.348 -1.1295 -0.6705 0.4619 37804TIP3 OH269985 3.694 7.008 10.178 -0.4765 0.0446 0.1876 37804TIP3 H169986 3.711 7.017 10.272 -1.0784 0.5823 0.2564 37804TIP3 H269987 3.600 6.992 10.172 -0.3479 -0.5602 -0.2980 37805TIP3 OH269988 7.510 4.048 11.744 -0.1645 0.2228 0.0721 37805TIP3 H169989 7.523 4.035 11.650 1.2022 1.6097 0.0332 37805TIP3 H269990 7.416 4.036 11.757 -0.6067 1.3331 -1.7049 37806TIP3 OH269991 4.329 4.082 12.747 0.1505 -0.4779 -0.6362 37806TIP3 H169992 4.320 3.993 12.783 0.0938 -0.1309 0.2322 37806TIP3 H269993 4.255 4.091 12.687 -2.4410 0.4186 2.3888 37807TIP3 OH269994 11.131 3.136 3.705 -0.0760 -0.0900 -0.5300 37807TIP3 H169995 11.143 3.115 3.798 -2.6917 -0.1718 -0.1315 37807TIP3 H269996 11.098 3.055 3.667 0.1854 0.1867 -1.3512 37808TIP3 OH269997 6.837 4.080 2.206 0.5601 0.3827 0.3966 37808TIP3 H169998 6.819 4.058 2.298 0.5318 -1.6861 -0.0533 37808TIP3 H269999 6.869 4.170 2.209 -0.2450 0.6510 2.3366 37809TIP3 OH270000 6.297 4.548 1.420 0.1759 -0.5824 -0.1350 37809TIP3 H170001 6.263 4.458 1.427 0.3694 -0.8654 -2.1242 37809TIP3 H270002 6.298 4.565 1.325 0.2772 1.4758 0.2017 37810TIP3 OH270003 1.979 1.671 1.782 -0.1274 -0.0917 0.0219 37810TIP3 H170004 2.059 1.698 1.736 0.1662 -0.5749 0.2382 37810TIP3 H270005 1.997 1.581 1.810 -1.9184 -1.4544 -2.7165 37811TIP3 OH270006 8.378 7.437 8.585 -0.1194 0.5203 0.6513 37811TIP3 H170007 8.328 7.458 8.506 0.4645 1.1598 0.4346 37811TIP3 H270008 8.327 7.475 8.656 -0.7888 -0.2967 0.6213 37812TIP3 OH270009 1.159 3.147 10.065 0.3693 -0.2723 -0.3509 37812TIP3 H170010 1.244 3.156 10.020 -1.0669 -0.3486 -3.3422 37812TIP3 H270011 1.155 3.223 10.123 2.0435 0.3090 -0.9234 37813TIP3 OH270012 9.513 7.649 3.884 -0.1059 -0.4001 0.3324 37813TIP3 H170013 9.533 7.661 3.791 -0.9822 1.6888 0.3618 37813TIP3 H270014 9.501 7.554 3.894 -2.0219 -0.5115 -2.1146 37814TIP3 OH270015 8.574 10.810 2.113 0.4842 -0.0480 -0.5504 37814TIP3 H170016 8.543 10.841 2.198 1.0403 2.0101 -1.0337 37814TIP3 H270017 8.566 10.887 2.055 1.5399 -0.9604 -1.9722 37815TIP3 OH270018 6.854 1.910 11.438 -0.2594 0.1682 0.1678 37815TIP3 H170019 6.789 1.968 11.397 0.4538 1.0783 0.2934 37815TIP3 H270020 6.815 1.885 11.521 -0.5326 0.5650 0.1620 37816TIP3 OH270021 3.554 1.571 3.135 0.0498 -0.3259 0.5844 37816TIP3 H170022 3.539 1.561 3.041 -2.8548 -1.2795 1.0435 37816TIP3 H270023 3.614 1.500 3.158 1.2325 0.2547 -0.5918 37817TIP3 OH270024 2.634 9.726 12.903 -0.3442 0.0265 -0.3462 37817TIP3 H170025 2.716 9.746 12.858 -0.6609 -0.4277 -1.1527 37817TIP3 H270026 2.661 9.691 12.988 0.2999 -0.1839 -0.6286 37818TIP3 OH270027 1.436 10.374 8.419 -0.4006 0.0469 -0.3030 37818TIP3 H170028 1.342 10.363 8.431 -0.4931 0.1119 -0.9490 37818TIP3 H270029 1.446 10.463 8.385 -0.3514 -0.8124 -2.7661 37819TIP3 OH270030 4.939 6.605 3.645 -0.0490 -0.2000 0.1107 37819TIP3 H170031 4.898 6.520 3.661 -0.7443 -0.0502 -0.7333 37819TIP3 H270032 4.871 6.668 3.670 0.3678 0.0972 0.4872 37820TIP3 OH270033 3.634 9.747 8.938 0.5063 0.2059 -0.5872 37820TIP3 H170034 3.565 9.703 8.888 -0.8577 1.8172 -0.2225 37820TIP3 H270035 3.636 9.701 9.022 1.0827 -0.9245 -1.1959 37821TIP3 OH270036 6.416 10.553 11.155 -0.1453 -0.1573 0.0290 37821TIP3 H170037 6.460 10.620 11.206 0.5497 -0.6949 0.1553 37821TIP3 H270038 6.406 10.591 11.068 1.8524 -0.5227 -0.4037 37822TIP3 OH270039 4.569 5.956 12.476 0.7068 -0.3811 0.0300 37822TIP3 H170040 4.607 5.869 12.490 -1.5114 -1.4651 -0.2636 37822TIP3 H270041 4.586 5.975 12.383 -1.0405 -1.7170 -0.6087 37823TIP3 OH270042 2.170 9.256 0.360 0.0339 0.2414 -0.3486 37823TIP3 H170043 2.117 9.177 0.377 -2.2874 1.3958 -1.6767 37823TIP3 H270044 2.197 9.286 0.446 1.5523 -2.3287 0.1604 37824TIP3 OH270045 2.077 11.415 9.561 -0.4129 -0.2127 -0.5681 37824TIP3 H170046 2.018 11.443 9.492 0.8578 1.3922 -1.0536 37824TIP3 H270047 2.164 11.445 9.533 0.4447 -1.2889 0.7689 37825TIP3 OH270048 0.415 4.442 11.489 -0.0645 -0.4011 0.5416 37825TIP3 H170049 0.404 4.533 11.519 -1.1149 -0.7979 1.4434 37825TIP3 H270050 0.489 4.409 11.540 0.4872 0.0176 0.0222 37826TIP3 OH270051 9.515 5.910 11.308 0.3226 0.1725 0.3922 37826TIP3 H170052 9.532 5.995 11.269 -1.7273 -0.5198 -2.2397 37826TIP3 H270053 9.558 5.847 11.250 -0.2089 -0.7556 0.9685 37827TIP3 OH270054 0.750 0.204 11.014 -0.4688 -0.0531 0.1208 37827TIP3 H170055 0.809 0.148 11.064 0.4504 0.2800 -0.5678 37827TIP3 H270056 0.716 0.148 10.944 -1.6012 -0.4636 0.9685 37828TIP3 OH270057 8.308 9.283 9.159 0.6217 -0.8357 0.1272 37828TIP3 H170058 8.381 9.299 9.099 -1.3089 1.2437 -1.9064 37828TIP3 H270059 8.261 9.210 9.119 -0.0659 -0.1546 -0.3465 37829TIP3 OH270060 8.177 3.529 3.004 0.3648 0.2169 0.3205 37829TIP3 H170061 8.143 3.598 3.061 -1.5389 0.7776 -1.3648 37829TIP3 H270062 8.127 3.451 3.028 -0.8329 0.5789 -0.8365 37830TIP3 OH270063 2.628 5.933 12.060 0.1604 -0.5526 -0.4104 37830TIP3 H170064 2.722 5.928 12.045 -0.0031 -0.0855 -1.7887 37830TIP3 H270065 2.613 5.881 12.138 1.5365 -0.8098 -0.2943 37831TIP3 OH270066 11.358 10.220 9.416 -0.4572 -0.4058 -0.1219 37831TIP3 H170067 11.298 10.165 9.466 0.2731 -1.1363 -0.0344 37831TIP3 H270068 11.445 10.196 9.448 -0.0306 -0.2645 -1.1297 37832TIP3 OH270069 5.068 6.485 0.881 0.3498 -0.1039 -0.6592 37832TIP3 H170070 5.158 6.517 0.869 0.6972 -1.1036 -0.8400 37832TIP3 H270071 5.025 6.504 0.798 1.1349 -1.8663 -1.5361 37833TIP3 OH270072 9.680 8.348 4.070 -0.1463 0.3685 0.0132 37833TIP3 H170073 9.748 8.374 4.009 0.2259 1.2635 0.7764 37833TIP3 H270074 9.698 8.399 4.149 -1.3924 0.2373 0.4079 37834TIP3 OH270075 3.523 2.171 11.593 0.1489 -0.0294 -0.2857 37834TIP3 H170076 3.506 2.200 11.503 -0.4740 1.4976 0.2947 37834TIP3 H270077 3.454 2.212 11.645 1.9684 1.1991 1.2779 37835TIP3 OH270078 11.564 8.164 0.276 -0.8838 -0.4388 0.0379 37835TIP3 H170079 11.567 8.247 0.228 -1.0991 -0.1563 0.5130 37835TIP3 H270080 11.549 8.188 0.367 -0.5485 -0.9817 0.2452 37836TIP3 OH270081 4.232 11.476 1.789 0.4978 -0.0714 0.0070 37836TIP3 H170082 4.201 11.497 1.877 0.9289 2.6994 -0.4010 37836TIP3 H270083 4.164 11.419 1.752 -1.6029 1.7380 0.8584 37837TIP3 OH270084 2.798 10.257 11.184 -0.3389 -0.0798 -0.3857 37837TIP3 H170085 2.756 10.185 11.230 0.8911 0.4426 1.7017 37837TIP3 H270086 2.850 10.216 11.115 -0.7519 -1.0495 -0.1292 37838TIP3 OH270087 11.237 5.457 1.816 -0.1179 0.3378 -0.7887 37838TIP3 H170088 11.260 5.383 1.872 -0.4126 1.3027 0.6635 37838TIP3 H270089 11.276 5.436 1.731 0.1786 -1.2598 -0.2930 37839TIP3 OH270090 10.514 2.201 9.319 -0.7850 -0.8456 0.1567 37839TIP3 H170091 10.511 2.119 9.369 -4.1950 -1.2765 -0.5412 37839TIP3 H270092 10.461 2.263 9.369 1.6414 1.0237 0.6185 37840TIP3 OH270093 5.277 7.597 10.305 0.1632 -0.0235 -0.5679 37840TIP3 H170094 5.208 7.636 10.360 0.9936 -0.5196 0.8819 37840TIP3 H270095 5.304 7.667 10.246 -0.5635 0.6172 -0.1535 37841TIP3 OH270096 9.171 11.116 1.603 -0.3409 0.5178 0.0317 37841TIP3 H170097 9.248 11.102 1.657 -1.0132 0.1568 0.9198 37841TIP3 H270098 9.155 11.032 1.561 -0.2136 0.6154 -0.2193 37842TIP3 OH270099 4.160 11.418 12.202 -0.6033 -0.5024 1.0410 37842TIP3 H170100 4.232 11.400 12.262 -0.2866 -1.4767 0.3930 37842TIP3 H270101 4.108 11.338 12.201 0.4012 -1.2032 -1.3153 37843TIP3 OH270102 1.663 5.713 12.037 -0.0330 0.2033 0.6244 37843TIP3 H170103 1.692 5.622 12.044 0.2002 0.2546 0.3233 37843TIP3 H270104 1.604 5.714 11.961 -0.0783 0.2913 0.6611 37844TIP3 OH270105 5.534 2.453 0.103 0.4336 0.1231 -0.4198 37844TIP3 H170106 5.445 2.489 0.106 0.6318 0.5345 1.0047 37844TIP3 H270107 5.521 2.361 0.081 -0.4648 -0.1297 1.0156 37845TIP3 OH270108 11.580 11.462 12.643 -0.3474 0.0109 0.1109 37845TIP3 H170109 11.568 11.518 12.719 -0.7015 0.3806 -0.2104 37845TIP3 H270110 11.673 11.466 12.624 -0.3419 0.3387 0.2081 37846TIP3 OH270111 5.136 3.100 2.199 0.0193 -0.2710 0.0381 37846TIP3 H170112 5.054 3.147 2.183 -0.8070 -1.1056 1.5842 37846TIP3 H270113 5.194 3.165 2.237 -1.0917 -0.4102 2.0949 37847TIP3 OH270114 4.547 1.185 3.543 -0.4180 -0.1846 0.0208 37847TIP3 H170115 4.564 1.279 3.551 -0.8201 -0.0304 -0.8091 37847TIP3 H270116 4.548 1.152 3.633 1.1784 0.3391 0.2238 37848TIP3 OH270117 1.070 3.384 1.155 -0.0797 -0.0632 0.4573 37848TIP3 H170118 1.163 3.364 1.169 0.2890 1.2802 0.1083 37848TIP3 H270119 1.026 3.299 1.162 1.3241 -0.9434 -0.7808 37849TIP3 OH270120 9.999 5.381 1.391 0.0435 0.1013 -0.3041 37849TIP3 H170121 10.049 5.342 1.462 -1.2217 -0.7720 0.1480 37849TIP3 H270122 10.033 5.340 1.312 0.4879 0.0206 -0.0716 37850TIP3 OH270123 4.827 2.388 4.375 0.0634 0.4611 -0.9495 37850TIP3 H170124 4.798 2.406 4.286 2.0254 -0.8051 -1.9255 37850TIP3 H270125 4.887 2.460 4.396 -2.4089 2.2622 0.4915 37851TIP3 OH270126 10.182 5.709 8.691 -0.5046 0.1558 0.5579 37851TIP3 H170127 10.131 5.680 8.615 -0.4279 1.2715 0.0630 37851TIP3 H270128 10.273 5.711 8.659 -0.3701 -0.1072 0.9139 37852TIP3 OH270129 4.826 2.642 1.957 -0.7401 -0.1581 0.0768 37852TIP3 H170130 4.821 2.705 1.884 0.2830 -0.0471 0.0858 37852TIP3 H270131 4.740 2.645 1.997 -1.3606 -0.2935 -1.1970 37853TIP3 OH270132 6.140 2.390 2.633 0.5119 0.0061 0.0225 37853TIP3 H170133 6.092 2.463 2.594 0.2062 -1.2374 -2.0507 37853TIP3 H270134 6.231 2.406 2.607 0.4386 -0.3717 -0.4661 37854TIP3 OH270135 1.904 7.613 11.910 0.2614 0.2105 -0.1208 37854TIP3 H170136 1.831 7.602 11.850 -1.5935 0.2269 1.9856 37854TIP3 H270137 1.916 7.527 11.950 0.5999 0.4779 0.3681 37855TIP3 OH270138 4.626 0.869 10.311 0.1568 0.5510 -0.5021 37855TIP3 H170139 4.591 0.955 10.290 -1.8484 -0.3069 -0.8354 37855TIP3 H270140 4.602 0.814 10.236 1.3450 -0.3479 -0.2659 37856TIP3 OH270141 0.888 7.921 12.608 0.5827 0.1241 -0.1774 37856TIP3 H170142 0.894 8.017 12.608 0.8627 0.1177 -0.9917 37856TIP3 H270143 0.943 7.894 12.681 0.4001 0.5913 0.1392 37857TIP3 OH270144 11.725 8.214 1.557 0.5218 -0.1232 0.1407 37857TIP3 H170145 11.656 8.279 1.575 0.4646 -0.0408 -0.3716 37857TIP3 H270146 11.765 8.244 1.475 -0.9039 -1.8999 -1.2789 37858TIP3 OH270147 5.772 10.316 10.323 0.1518 0.2599 -0.4643 37858TIP3 H170148 5.722 10.358 10.393 1.5203 -0.9568 1.3533 37858TIP3 H270149 5.842 10.378 10.303 -0.2650 0.6270 -0.8027 37859TIP3 OH270150 8.423 10.452 9.567 0.1945 -0.0158 0.6094 37859TIP3 H170151 8.423 10.445 9.471 -1.1747 -0.7921 0.6472 37859TIP3 H270152 8.516 10.443 9.591 0.6069 0.5996 -0.6552 37860TIP3 OH270153 11.248 7.932 3.447 -0.1639 0.4655 0.1875 37860TIP3 H170154 11.313 7.868 3.418 0.0646 0.1830 1.2758 37860TIP3 H270155 11.242 7.994 3.375 -1.5275 -1.5919 -1.5816 37861TIP3 OH270156 9.338 11.817 8.826 0.8067 0.6766 -0.4341 37861TIP3 H170157 9.350 11.790 8.735 -1.4627 -1.1928 -0.2520 37861TIP3 H270158 9.305 11.740 8.870 -1.5973 2.4833 1.1716 37862TIP3 OH270159 4.500 4.009 10.581 -0.3618 -0.0436 -0.1051 37862TIP3 H170160 4.406 4.027 10.586 -0.6414 -1.5495 0.4907 37862TIP3 H270161 4.515 3.944 10.649 1.7790 2.6913 2.2649 37863TIP3 OH270162 9.947 7.387 10.610 0.1704 -0.3737 -0.1885 37863TIP3 H170163 9.862 7.382 10.567 1.1683 -1.2080 -2.1573 37863TIP3 H270164 9.950 7.475 10.647 -1.9989 -0.7228 0.9763 37864TIP3 OH270165 9.879 0.868 10.177 -0.3681 0.1006 -0.0077 37864TIP3 H170166 9.833 0.829 10.102 0.6724 -0.5451 -0.3282 37864TIP3 H270167 9.891 0.795 10.238 0.0247 0.3072 0.1673 37865TIP3 OH270168 9.473 8.656 2.846 -0.4353 -0.1101 -0.6529 37865TIP3 H170169 9.407 8.588 2.845 -0.0073 -0.5286 -1.0807 37865TIP3 H270170 9.428 8.734 2.880 -0.8884 -0.6346 -0.0394 37866TIP3 OH270171 0.281 10.208 3.300 -0.4237 0.2640 0.6423 37866TIP3 H170172 0.212 10.272 3.283 -1.0934 -0.6109 0.0003 37866TIP3 H270173 0.235 10.130 3.330 0.0559 -1.0306 -1.7122 37867TIP3 OH270174 5.049 10.263 10.476 -0.8226 0.7547 0.1921 37867TIP3 H170175 5.068 10.212 10.554 0.1028 -0.4984 -0.8028 37867TIP3 H270176 5.131 10.310 10.458 -1.3040 1.7180 0.4460 37868TIP3 OH270177 9.058 7.418 2.041 -0.0555 -0.8070 0.0884 37868TIP3 H170178 9.134 7.467 2.008 1.8029 -2.5483 1.5093 37868TIP3 H270179 9.006 7.483 2.087 1.4306 0.1716 0.4664 37869TIP3 OH270180 6.236 5.771 12.336 -0.1818 0.3056 -0.8367 37869TIP3 H170181 6.280 5.744 12.417 -0.5272 -0.6185 -0.9474 37869TIP3 H270182 6.153 5.724 12.338 -0.5896 1.0141 -1.2756 37870TIP3 OH270183 9.404 0.068 3.518 0.2658 0.3993 -0.4833 37870TIP3 H170184 9.354 0.075 3.599 0.9917 2.2920 -0.1518 37870TIP3 H270185 9.468 -0.001 3.536 -0.1050 0.2302 0.2546 37871TIP3 OH270186 2.917 2.347 4.136 0.2230 0.3419 0.0589 37871TIP3 H170187 2.914 2.437 4.104 1.5280 -0.0353 -1.2427 37871TIP3 H270188 2.993 2.308 4.093 -1.4415 -1.9990 -1.0061 37872TIP3 OH270189 1.369 5.800 3.996 -0.8142 -0.0395 -0.1465 37872TIP3 H170190 1.429 5.822 4.067 -1.0457 -1.8953 0.6920 37872TIP3 H270191 1.282 5.806 4.036 -1.0969 0.9412 -0.8728 37873TIP3 OH270192 2.330 6.570 1.872 -0.1325 -0.2238 -0.1115 37873TIP3 H170193 2.251 6.611 1.837 -1.6022 -1.3014 1.7801 37873TIP3 H270194 2.352 6.501 1.809 -1.8981 -1.2279 0.3200 37874TIP3 OH270195 8.402 8.326 4.085 0.3553 -0.4038 0.6397 37874TIP3 H170196 8.324 8.367 4.047 -1.3643 -3.2011 0.8758 37874TIP3 H270197 8.464 8.322 4.012 -0.4663 0.0681 -0.1117 37875TIP3 OH270198 10.994 11.848 0.737 0.4911 0.9485 -0.2872 37875TIP3 H170199 10.921 11.818 0.791 -0.6173 0.9185 -1.7207 37875TIP3 H270200 11.036 11.916 0.788 0.3672 -0.0301 1.1934 37876TIP3 OH270201 0.584 7.107 1.793 -0.9771 0.0158 -0.0580 37876TIP3 H170202 0.576 7.039 1.861 0.4812 0.3629 0.4915 37876TIP3 H270203 0.673 7.097 1.760 -1.3209 0.5610 -1.1867 37877TIP3 OH270204 1.106 10.890 1.026 -0.0325 0.7009 0.2281 37877TIP3 H170205 1.133 10.849 0.944 1.0978 -1.0754 1.4143 37877TIP3 H270206 1.011 10.878 1.029 0.1457 -0.9786 0.0521 37878TIP3 OH270207 3.646 10.880 12.592 0.0211 -0.0543 -0.0156 37878TIP3 H170208 3.622 10.888 12.500 -2.8763 0.5265 0.6933 37878TIP3 H270209 3.593 10.947 12.637 -0.4599 -1.8624 2.3322 37879TIP3 OH270210 6.870 2.872 0.957 0.8479 0.2624 0.0684 37879TIP3 H170211 6.920 2.793 0.937 -0.0553 -0.2918 -0.0665 37879TIP3 H270212 6.780 2.841 0.971 0.2882 1.3546 -0.8568 37880TIP3 OH270213 5.182 7.444 12.708 -0.7180 0.4860 0.3355 37880TIP3 H170214 5.152 7.366 12.755 -1.5027 0.8450 0.4448 37880TIP3 H270215 5.105 7.500 12.704 -0.4237 0.8246 -0.6449 37881TIP3 OH270216 7.111 9.917 10.759 0.5916 -0.4749 -0.5029 37881TIP3 H170217 7.166 9.994 10.775 -1.4642 1.0033 0.0069 37881TIP3 H270218 7.135 9.856 10.829 -0.3649 1.3213 1.5125 37882TIP3 OH270219 8.984 11.234 11.419 0.3519 -0.2914 0.2176 37882TIP3 H170220 8.975 11.319 11.376 0.5964 -0.1380 0.4575 37882TIP3 H270221 8.995 11.171 11.348 1.2451 0.0233 0.0597 37883TIP3 OH270222 4.228 1.263 0.230 -0.0779 0.2685 -0.1889 37883TIP3 H170223 4.293 1.242 0.164 -2.0045 -1.2478 -1.7390 37883TIP3 H270224 4.235 1.194 0.295 0.7233 0.8553 0.3650 37884TIP3 OH270225 11.337 8.114 10.867 -0.0402 -0.5302 -0.2988 37884TIP3 H170226 11.369 8.071 10.946 -1.7164 1.6342 1.6626 37884TIP3 H270227 11.259 8.063 10.842 -0.3061 -0.4085 0.2713 37885TIP3 OH270228 6.842 9.873 11.349 -0.3925 0.2390 0.3665 37885TIP3 H170229 6.856 9.957 11.305 -0.5224 -0.1585 -0.4629 37885TIP3 H270230 6.808 9.896 11.435 0.4911 1.0662 0.5187 37886TIP3 OH270231 3.152 9.883 3.886 -0.0336 0.4977 -0.3111 37886TIP3 H170232 3.138 9.972 3.854 2.6662 1.6627 1.4451 37886TIP3 H270233 3.212 9.844 3.822 0.1150 0.5140 -0.1811 37887TIP3 OH270234 2.320 0.181 3.174 0.5318 0.1248 0.2577 37887TIP3 H170235 2.320 0.113 3.107 -0.0178 0.5663 -0.1982 37887TIP3 H270236 2.413 0.195 3.193 0.8453 1.3248 -1.8030 37888TIP3 OH270237 1.995 10.172 11.885 -0.0885 0.1933 -0.1998 37888TIP3 H170238 1.998 10.267 11.878 0.9154 0.1188 -0.8887 37888TIP3 H270239 2.015 10.154 11.977 -1.4511 0.6802 0.2136 37889TIP3 OH270240 8.283 8.034 1.603 -0.2015 0.3264 -0.4604 37889TIP3 H170241 8.191 8.052 1.623 -0.3706 -1.0659 0.0848 37889TIP3 H270242 8.301 8.085 1.524 -1.3112 0.9478 -0.3308 37890TIP3 OH270243 9.297 6.602 1.887 -0.6150 -0.3594 -0.6021 37890TIP3 H170244 9.318 6.543 1.815 1.1566 -1.4096 0.6828 37890TIP3 H270245 9.373 6.661 1.892 -0.1223 -1.0957 1.1393 37891TIP3 OH270246 2.932 7.294 12.623 -0.3562 -0.1490 -0.1746 37891TIP3 H170247 2.970 7.207 12.641 -0.3816 -0.1244 -0.0015 37891TIP3 H270248 2.990 7.332 12.557 -1.4044 -1.0482 -1.6763 37892TIP3 OH270249 6.360 7.018 0.537 0.3507 0.2719 0.1877 37892TIP3 H170250 6.409 6.950 0.490 -0.6807 0.2022 -0.8048 37892TIP3 H270251 6.273 6.981 0.549 -0.8070 2.0648 -1.9639 37893TIP3 OH270252 10.805 8.300 2.426 0.5399 0.5427 -0.0451 37893TIP3 H170253 10.887 8.345 2.403 1.0282 -1.2545 -2.1592 37893TIP3 H270254 10.800 8.227 2.365 -3.4098 1.4311 -1.0652 37894TIP3 OH270255 11.544 0.163 11.605 -0.1976 0.0838 -0.3343 37894TIP3 H170256 11.608 0.231 11.583 1.5036 -0.9615 1.1874 37894TIP3 H270257 11.463 0.194 11.564 1.3608 1.1446 -2.8818 37895TIP3 OH270258 3.517 4.746 0.814 0.2250 -0.3872 0.7478 37895TIP3 H170259 3.606 4.714 0.823 -0.0131 -1.1301 0.5219 37895TIP3 H270260 3.526 4.832 0.772 0.7728 -0.8790 -0.1708 37896TIP3 OH270261 5.691 11.552 2.159 -0.0026 0.0127 -0.4832 37896TIP3 H170262 5.746 11.613 2.110 1.4881 1.0642 2.2471 37896TIP3 H270263 5.750 11.480 2.182 -0.2976 0.1302 0.7133 37897TIP3 OH270264 6.031 2.646 12.372 -0.4337 -0.0560 -0.4818 37897TIP3 H170265 6.124 2.665 12.382 0.0530 -1.4978 -1.8484 37897TIP3 H270266 6.000 2.708 12.306 -1.4924 3.1611 2.6775 37898TIP3 OH270267 5.812 3.106 12.001 -0.1761 -0.0045 -0.7173 37898TIP3 H170268 5.850 3.185 12.040 1.5339 -1.4515 0.7300 37898TIP3 H270269 5.788 3.132 11.912 2.9703 1.4206 -1.2593 37899TIP3 OH270270 0.938 3.269 9.905 0.1439 0.1931 0.3048 37899TIP3 H170271 1.000 3.213 9.953 0.5092 0.1769 -0.1723 37899TIP3 H270272 0.962 3.256 9.813 0.8367 1.8363 0.2245 37900TIP3 OH270273 6.196 4.327 10.003 0.1462 -0.0628 -0.3041 37900TIP3 H170274 6.255 4.393 10.039 -0.2739 0.5489 -0.7202 37900TIP3 H270275 6.108 4.363 10.015 -0.0745 -0.4077 -0.8013 37901TIP3 OH270276 9.466 7.065 10.822 -0.4369 0.2685 -0.1552 37901TIP3 H170277 9.500 7.105 10.741 0.4635 0.6942 0.4162 37901TIP3 H270278 9.543 7.026 10.863 -1.1617 -1.4183 -0.3064 37902TIP3 OH270279 3.081 9.410 2.347 0.4177 0.2408 0.4870 37902TIP3 H170280 3.081 9.324 2.305 1.0847 -0.7478 2.3809 37902TIP3 H270281 3.022 9.463 2.294 -2.5843 -2.2920 1.0164 37903TIP3 OH270282 2.379 6.912 9.968 -0.4574 0.4961 0.0041 37903TIP3 H170283 2.416 6.843 9.913 -1.5480 0.0248 -0.1580 37903TIP3 H270284 2.331 6.865 10.037 -1.5779 1.0637 -0.3601 37904TIP3 OH270285 5.650 7.276 12.344 0.4549 0.0848 0.5086 37904TIP3 H170286 5.671 7.359 12.387 1.0965 0.2165 -0.0432 37904TIP3 H270287 5.563 7.254 12.375 -0.1252 1.4550 -0.0637 37905TIP3 OH270288 1.700 7.032 12.033 0.6144 0.0085 -0.0653 37905TIP3 H170289 1.625 7.025 12.093 1.5799 -2.0560 1.0267 37905TIP3 H270290 1.683 6.967 11.966 2.2699 -1.9413 1.2844 37906TIP3 OH270291 10.223 6.764 12.909 0.0901 -0.2644 -0.2336 37906TIP3 H170292 10.209 6.835 12.971 1.6686 -0.1962 0.0975 37906TIP3 H270293 10.159 6.697 12.934 -0.3198 0.3769 0.4883 37907TIP3 OH270294 8.461 7.971 0.809 0.1678 0.1603 0.2456 37907TIP3 H170295 8.487 8.024 0.884 -1.4966 0.8705 0.3741 37907TIP3 H270296 8.441 8.035 0.740 0.3272 -0.4229 -0.3561 37908TIP3 OH270297 1.063 11.278 1.676 -0.0357 -0.1969 -0.5654 37908TIP3 H170298 1.015 11.300 1.595 -0.0371 1.9331 -0.0649 37908TIP3 H270299 1.155 11.292 1.653 -0.0223 0.2261 -0.2592 37909TIP3 OH270300 10.942 4.676 1.148 0.0521 -0.2356 -0.5002 37909TIP3 H170301 10.890 4.752 1.173 -0.7201 -1.2584 1.1719 37909TIP3 H270302 10.901 4.644 1.068 0.2935 0.9940 -1.1399 37910TIP3 OH270303 3.246 8.401 10.351 0.2273 -0.3186 0.1376 37910TIP3 H170304 3.312 8.458 10.390 -1.1939 1.3527 0.2583 37910TIP3 H270305 3.238 8.430 10.260 -1.2678 0.4992 0.4801 37911TIP3 OH270306 1.142 6.552 1.511 -0.1643 -0.1966 -0.3189 37911TIP3 H170307 1.071 6.581 1.569 0.6143 2.0623 -0.4421 37911TIP3 H270308 1.111 6.572 1.423 0.2523 -0.0529 -0.4339 37912TIP3 OH270309 0.715 4.538 11.646 0.1314 -0.2276 -0.0328 37912TIP3 H170310 0.651 4.604 11.620 0.0180 0.1119 1.0672 37912TIP3 H270311 0.799 4.574 11.617 0.3474 1.4859 2.4286 37913TIP3 OH270312 1.043 6.754 1.318 0.5962 -0.3097 -0.3212 37913TIP3 H170313 1.038 6.820 1.249 -1.4543 0.1103 0.1621 37913TIP3 H270314 1.086 6.798 1.390 1.6870 -0.3809 -0.9145 37914TIP3 OH270315 4.750 4.700 2.793 -0.6646 -0.1032 -0.3146 37914TIP3 H170316 4.837 4.688 2.755 -0.9985 0.6833 -1.3777 37914TIP3 H270317 4.749 4.791 2.823 -1.5822 0.3561 -1.6253 37915TIP3 OH270318 8.352 4.292 9.427 0.2074 0.3982 0.1587 37915TIP3 H170319 8.316 4.222 9.481 -0.2578 0.5720 0.0842 37915TIP3 H270320 8.425 4.252 9.381 -0.4946 -0.2347 -0.4254 37916TIP3 OH270321 8.791 0.983 2.660 0.2687 -0.2289 0.4759 37916TIP3 H170322 8.806 0.889 2.670 -2.0597 -0.5151 2.3965 37916TIP3 H270323 8.844 1.024 2.728 -0.2619 -0.3783 0.9935 37917TIP3 OH270324 10.956 8.624 3.084 0.0716 0.1194 -0.2646 37917TIP3 H170325 10.947 8.534 3.055 0.3397 -0.4303 1.2669 37917TIP3 H270326 10.872 8.665 3.063 -0.2189 -0.6031 -0.5497 37918TIP3 OH270327 6.214 9.367 1.133 -0.1990 0.1820 -0.4354 37918TIP3 H170328 6.159 9.321 1.069 1.0319 -2.5258 0.3241 37918TIP3 H270329 6.241 9.299 1.195 0.2242 2.3239 1.9074 37919TIP3 OH270330 11.625 4.347 3.697 1.0507 -0.0838 -0.2175 37919TIP3 H170331 11.548 4.386 3.657 1.4478 0.6769 -0.2560 37919TIP3 H270332 11.629 4.259 3.660 0.7928 0.2295 -1.0226 37920TIP3 OH270333 2.487 3.521 11.239 0.1103 0.3396 0.0758 37920TIP3 H170334 2.525 3.604 11.269 -0.6544 0.2245 1.4559 37920TIP3 H270335 2.492 3.525 11.144 -0.6631 2.3491 0.0746 37921TIP3 OH270336 7.657 1.639 0.967 0.1534 0.2308 0.1001 37921TIP3 H170337 7.596 1.708 0.939 -1.7441 -1.3012 0.2663 37921TIP3 H270338 7.703 1.615 0.886 1.6153 2.3281 0.2206 37922TIP3 OH270339 11.379 10.077 9.166 -0.2685 0.3623 -0.3045 37922TIP3 H170340 11.364 10.134 9.241 0.7092 2.5602 -1.6956 37922TIP3 H270341 11.474 10.076 9.154 -0.2818 -1.3084 -0.5391 37923TIP3 OH270342 2.229 9.549 12.686 0.0366 0.4996 0.6254 37923TIP3 H170343 2.324 9.550 12.699 0.4029 -3.5884 -0.3900 37923TIP3 H270344 2.209 9.635 12.650 3.6218 0.9726 -0.6266 37924TIP3 OH270345 4.109 5.612 8.452 0.1052 -0.0632 -0.0809 37924TIP3 H170346 4.141 5.587 8.366 0.0430 -1.1092 0.1850 37924TIP3 H270347 4.021 5.575 8.457 0.6252 -1.2192 0.9436 37925TIP3 OH270348 1.051 0.941 2.228 -0.0752 -0.1432 -0.7150 37925TIP3 H170349 1.025 0.902 2.145 -1.3623 0.7860 -0.7888 37925TIP3 H270350 1.114 1.009 2.204 1.3056 -1.3596 -0.6856 37926TIP3 OH270351 4.934 2.803 0.186 -0.3444 0.1772 0.0445 37926TIP3 H170352 4.967 2.892 0.168 -0.5036 0.4558 1.0348 37926TIP3 H270353 4.839 2.812 0.186 -0.3622 -0.0027 0.0962 37927TIP3 OH270354 2.374 2.316 1.673 -0.1081 -0.2133 0.5817 37927TIP3 H170355 2.467 2.328 1.653 -0.2334 -1.5197 -1.0157 37927TIP3 H270356 2.360 2.366 1.753 1.9505 0.0947 0.8062 37928TIP3 OH270357 10.850 3.640 12.788 0.3728 0.6514 -0.5281 37928TIP3 H170358 10.826 3.548 12.787 -1.5201 1.1164 -1.3826 37928TIP3 H270359 10.942 3.641 12.817 -0.0164 -1.3694 0.9850 37929TIP3 OH270360 2.489 1.251 10.716 -0.4686 0.7005 -0.2284 37929TIP3 H170361 2.438 1.181 10.676 -1.3355 1.5605 -0.6431 37929TIP3 H270362 2.572 1.251 10.667 0.3617 -1.2885 1.0264 37930TIP3 OH270363 2.069 1.678 3.111 0.0886 0.2621 -0.5423 37930TIP3 H170364 2.020 1.596 3.125 1.2903 -0.3276 0.4109 37930TIP3 H270365 2.161 1.651 3.112 0.4820 1.4948 -1.2549 37931TIP3 OH270366 0.899 7.544 1.538 0.4397 0.6037 0.7248 37931TIP3 H170367 0.846 7.529 1.616 0.2347 -2.7166 0.1234 37931TIP3 H270368 0.990 7.545 1.570 0.3739 -0.9633 1.0369 37932TIP3 OH270369 11.456 10.334 2.565 1.0173 -0.6561 0.2499 37932TIP3 H170370 11.400 10.350 2.489 1.0947 0.1582 0.3475 37932TIP3 H270371 11.481 10.242 2.558 -3.0619 -2.1381 2.0485 37933TIP3 OH270372 7.519 6.374 2.518 -0.2500 -0.7452 -0.1542 37933TIP3 H170373 7.427 6.348 2.526 0.5552 -3.3222 2.1898 37933TIP3 H270374 7.550 6.380 2.608 1.5182 1.8204 -0.8160 37934TIP3 OH270375 11.607 11.909 3.234 -0.4702 0.2578 0.4752 37934TIP3 H170376 11.649 11.989 3.202 -0.7470 -0.0221 -0.6490 37934TIP3 H270377 11.643 11.840 3.178 0.4963 -0.5641 2.0551 37935TIP3 OH270378 4.647 8.846 12.201 0.1908 0.0054 -0.4253 37935TIP3 H170379 4.655 8.752 12.184 -0.5566 0.1596 -1.7789 37935TIP3 H270380 4.557 8.867 12.176 0.6923 1.2884 -1.2538 37936TIP3 OH270381 2.883 4.760 0.073 0.3543 -0.1766 0.0932 37936TIP3 H170382 2.973 4.789 0.057 -0.0364 0.6820 -0.6245 37936TIP3 H270383 2.891 4.695 0.143 1.8644 -2.2422 -1.8730 37937TIP3 OH270384 6.408 3.414 3.207 0.0712 0.3089 0.2188 37937TIP3 H170385 6.334 3.368 3.166 -0.5731 1.8972 -0.5102 37937TIP3 H270386 6.428 3.485 3.146 4.2649 -1.7707 -1.1793 37938TIP3 OH270387 11.346 5.894 12.442 0.5005 -0.3037 -0.0143 37938TIP3 H170388 11.434 5.892 12.481 0.3482 -3.1116 0.3768 37938TIP3 H270389 11.360 5.926 12.353 1.8675 -0.2442 0.2021 37939TIP3 OH270390 11.668 4.940 4.647 0.2471 -0.4112 -0.6796 37939TIP3 H170391 11.701 4.939 4.737 0.6869 2.5937 -0.7261 37939TIP3 H270392 11.572 4.944 4.657 0.0379 -3.4631 -0.4874 37940TIP3 OH270393 6.692 1.448 11.812 0.3501 0.2240 0.0033 37940TIP3 H170394 6.785 1.462 11.794 0.6549 -0.9641 0.5943 37940TIP3 H270395 6.674 1.360 11.780 0.0988 -0.6262 2.2997 37941TIP3 OH270396 2.130 5.474 2.037 0.1479 0.2935 0.0887 37941TIP3 H170397 2.052 5.422 2.054 0.8607 -1.1049 -0.7586 37941TIP3 H270398 2.138 5.476 1.941 0.9722 0.6895 0.1517 37942TIP3 OH270399 6.088 2.847 1.964 -0.0291 -0.1273 -0.0309 37942TIP3 H170400 6.137 2.784 1.912 0.9137 3.4117 -3.9331 37942TIP3 H270401 6.146 2.923 1.972 -2.4655 1.7846 0.9598 37943TIP3 OH270402 10.676 2.102 12.488 0.4984 0.0386 0.2970 37943TIP3 H170403 10.664 2.153 12.569 1.2496 0.0559 0.4004 37943TIP3 H270404 10.605 2.038 12.491 -0.6230 1.2081 0.0456 37944TIP3 OH270405 3.119 2.813 11.711 0.0869 0.0396 0.1312 37944TIP3 H170406 3.156 2.889 11.757 1.3378 -0.6816 0.3653 37944TIP3 H270407 3.195 2.759 11.689 -0.6397 -0.4018 -1.4117 37945TIP3 OH270408 9.103 6.129 11.992 0.5129 0.1702 0.1372 37945TIP3 H170409 9.158 6.066 11.945 -0.6607 1.1462 -2.7364 37945TIP3 H270410 9.131 6.214 11.960 -2.2914 0.7179 -1.1014 37946TIP3 OH270411 2.520 5.183 2.431 -0.0683 0.1689 0.3843 37946TIP3 H170412 2.535 5.156 2.521 -2.6671 -1.8491 0.3446 37946TIP3 H270413 2.465 5.261 2.438 0.4852 0.5549 0.5137 37947TIP3 OH270414 10.490 11.727 10.969 0.0992 -0.2973 -0.1785 37947TIP3 H170415 10.415 11.784 10.984 0.4730 -0.0965 1.0269 37947TIP3 H270416 10.512 11.740 10.877 -0.3767 0.8368 -0.1468 37948TIP3 OH270417 4.604 3.043 8.130 0.0271 0.1471 0.2928 37948TIP3 H170418 4.656 2.994 8.194 -1.6850 -2.7755 -0.3820 37948TIP3 H270419 4.601 2.986 8.054 -3.4648 0.5280 0.0242 37949TIP3 OH270420 5.166 1.215 12.366 0.0656 -0.3610 -0.2616 37949TIP3 H170421 5.101 1.168 12.418 0.5010 0.0527 0.6724 37949TIP3 H270422 5.128 1.218 12.278 -0.3880 -1.6235 -0.1252 37950TIP3 OH270423 11.019 6.458 1.027 -0.3028 -0.6503 -0.4694 37950TIP3 H170424 10.996 6.385 1.085 1.4944 -1.8908 -1.2023 37950TIP3 H270425 11.113 6.469 1.040 -0.5955 1.8829 -0.0611 37951TIP3 OH270426 11.779 4.278 1.351 0.0704 -0.1226 -0.5757 37951TIP3 H170427 11.751 4.255 1.262 1.2825 0.5164 -1.1503 37951TIP3 H270428 11.733 4.216 1.407 -1.0986 -0.2378 -1.6015 37952TIP3 OH270429 9.836 0.398 2.479 -0.4999 0.2487 -0.0057 37952TIP3 H170430 9.774 0.325 2.488 -0.8077 0.3485 -1.1159 37952TIP3 H270431 9.797 0.469 2.529 -0.4170 -0.2103 0.7225 37953TIP3 OH270432 6.289 7.652 3.169 0.0308 0.6895 0.0949 37953TIP3 H170433 6.366 7.636 3.113 -0.0378 1.1480 -0.1300 37953TIP3 H270434 6.284 7.574 3.225 2.1695 1.6949 1.8715 37954TIP3 OH270435 2.829 11.469 9.044 -0.0809 0.5249 -0.0568 37954TIP3 H170436 2.749 11.481 8.992 -0.1074 1.1253 0.1162 37954TIP3 H270437 2.798 11.468 9.135 0.0429 0.1462 -0.0149 37955TIP3 OH270438 11.266 5.008 4.108 -0.0060 -0.0383 -0.0489 37955TIP3 H170439 11.328 4.935 4.116 0.1581 0.1381 0.3599 37955TIP3 H270440 11.198 4.989 4.173 -0.9523 -0.7690 -1.2200 37956TIP3 OH270441 6.588 8.585 3.242 0.1983 0.1963 -0.0897 37956TIP3 H170442 6.508 8.550 3.280 0.9944 -2.6349 -0.7664 37956TIP3 H270443 6.656 8.524 3.271 1.5214 0.4648 -2.4215 37957TIP3 OH270444 2.568 11.298 8.245 -0.0466 0.1687 -0.0129 37957TIP3 H170445 2.583 11.206 8.223 2.1954 0.6202 -0.6082 37957TIP3 H270446 2.475 11.312 8.225 -0.0622 -1.5687 -1.4073 37958TIP3 OH270447 5.640 8.146 1.757 0.1665 0.7551 1.0950 37958TIP3 H170448 5.607 8.152 1.847 -0.7189 0.5400 0.7910 37958TIP3 H270449 5.564 8.163 1.702 -0.4583 -3.4430 0.2993 37959TIP3 OH270450 8.430 9.699 9.284 0.3690 0.3475 0.2857 37959TIP3 H170451 8.376 9.766 9.325 1.7886 1.7052 0.0589 37959TIP3 H270452 8.513 9.743 9.266 0.7703 -0.9906 -1.4472 37960TIP3 OH270453 1.364 3.272 2.929 -0.1693 0.0664 -0.1337 37960TIP3 H170454 1.368 3.229 3.015 0.8091 -0.0080 -0.1971 37960TIP3 H270455 1.388 3.363 2.947 0.8627 -0.1348 -0.4326 37961TIP3 OH270456 10.548 0.616 4.356 -0.4546 -0.6474 0.0961 37961TIP3 H170457 10.565 0.577 4.271 1.0867 -1.5128 0.7578 37961TIP3 H270458 10.623 0.590 4.410 -1.3646 -0.0838 1.7030 37962TIP3 OH270459 10.251 0.538 11.228 -0.6795 -0.2002 0.3689 37962TIP3 H170460 10.315 0.609 11.234 -1.4194 0.3747 3.4705 37962TIP3 H270461 10.281 0.473 11.293 0.1133 -2.9658 -2.5204 37963TIP3 OH270462 3.061 6.841 9.639 0.3852 0.1588 -0.5639 37963TIP3 H170463 2.975 6.814 9.671 1.3119 -1.4487 0.7329 37963TIP3 H270464 3.055 6.834 9.544 -0.2161 -2.2964 -0.3999 37964TIP3 OH270465 11.682 4.306 11.954 -0.3959 -0.6436 -0.0284 37964TIP3 H170466 11.757 4.353 11.991 -0.9700 -1.0227 1.7318 37964TIP3 H270467 11.622 4.374 11.926 -0.3997 -0.3097 0.7512 37965TIP3 OH270468 5.802 1.395 8.606 0.4870 0.0288 -0.5729 37965TIP3 H170469 5.798 1.475 8.554 2.1259 -0.1835 -1.0622 37965TIP3 H270470 5.802 1.324 8.542 3.2842 -0.2207 -0.3975 37966TIP3 OH270471 4.811 11.349 7.951 -0.0236 -0.1630 -0.3022 37966TIP3 H170472 4.875 11.288 7.913 0.5947 0.2678 0.0284 37966TIP3 H270473 4.780 11.304 8.030 -1.4818 -1.1587 -1.3839 37967TIP3 OH270474 8.153 7.858 10.722 -0.4887 0.2086 0.1971 37967TIP3 H170475 8.060 7.834 10.725 -0.3585 -0.2237 1.3194 37967TIP3 H270476 8.164 7.902 10.638 -1.9263 1.1741 0.4836 37968TIP3 OH270477 7.198 7.978 2.777 -0.3540 0.1625 0.7325 37968TIP3 H170478 7.218 8.064 2.814 0.1302 0.0669 0.6949 37968TIP3 H270479 7.261 7.919 2.818 -0.9389 -0.2456 1.0486 37969TIP3 OH270480 3.666 6.729 11.096 -0.1509 0.1716 -0.2082 37969TIP3 H170481 3.665 6.825 11.095 0.5988 0.1948 0.6405 37969TIP3 H270482 3.704 6.706 11.180 0.1201 -0.8793 -0.6065 37970TIP3 OH270483 0.323 1.797 10.030 0.4202 0.4047 0.0826 37970TIP3 H170484 0.227 1.799 10.024 0.3990 3.3743 -0.3608 37970TIP3 H270485 0.351 1.764 9.945 -0.2406 1.3944 -0.5507 37971TIP3 OH270486 8.084 4.789 3.026 -0.3737 0.0576 -0.1039 37971TIP3 H170487 8.058 4.878 3.002 -1.9457 -0.8529 -2.0533 37971TIP3 H270488 8.034 4.770 3.105 -1.1170 0.4218 -0.4771 37972TIP3 OH270489 7.695 11.570 0.191 -0.2302 0.1929 0.2648 37972TIP3 H170490 7.630 11.504 0.165 -1.5467 1.9617 -1.2289 37972TIP3 H270491 7.742 11.590 0.110 0.8765 0.3407 0.9281 37973TIP3 OH270492 4.362 4.635 3.356 0.2714 -0.0489 0.0644 37973TIP3 H170493 4.303 4.704 3.326 2.7826 2.7936 1.1995 37973TIP3 H270494 4.348 4.563 3.295 -2.4243 1.4381 -1.2546 37974TIP3 OH270495 4.936 3.128 10.596 0.0250 0.0616 0.0886 37974TIP3 H170496 4.907 3.048 10.640 -1.6233 1.0689 0.9205 37974TIP3 H270497 4.960 3.187 10.667 -0.4618 0.9069 -0.4326 37975TIP3 OH270498 8.225 0.985 12.031 -0.4197 -0.5912 -0.0276 37975TIP3 H170499 8.237 1.060 11.973 -1.8986 0.9854 1.5879 37975TIP3 H270500 8.180 0.920 11.976 -1.3420 0.6575 -0.8248 37976TIP3 OH270501 1.244 6.142 8.420 -0.2344 0.3211 0.1077 37976TIP3 H170502 1.295 6.198 8.361 0.4816 0.7315 1.0904 37976TIP3 H270503 1.163 6.191 8.435 -1.6743 -0.9651 -2.5968 37977TIP3 OH270504 0.220 6.380 1.767 -0.1276 0.1329 0.4535 37977TIP3 H170505 0.240 6.474 1.773 -1.6814 0.5503 -0.3326 37977TIP3 H270506 0.191 6.367 1.677 0.7478 -1.2721 0.3479 37978TIP3 OH270507 2.143 5.381 2.315 -0.5201 -0.3546 -0.3510 37978TIP3 H170508 2.147 5.439 2.239 0.0947 -1.6231 -1.3364 37978TIP3 H270509 2.182 5.299 2.284 -1.4816 -1.3452 0.9464 37979TIP3 OH270510 0.743 10.249 12.646 0.2746 -0.1558 -0.4147 37979TIP3 H170511 0.749 10.343 12.629 0.3938 0.3157 1.8844 37979TIP3 H270512 0.832 10.223 12.672 0.8075 -1.4500 -3.1811 37980TIP3 OH270513 3.952 5.693 9.168 0.1952 -0.7228 -0.0538 37980TIP3 H170514 3.907 5.773 9.193 -0.0711 0.2809 -3.2763 37980TIP3 H270515 3.889 5.623 9.185 -1.2904 0.2768 -1.2392 37981TIP3 OH270516 2.884 1.049 10.351 0.4953 -0.2937 -0.6464 37981TIP3 H170517 2.831 1.004 10.417 -0.1426 1.4289 0.0791 37981TIP3 H270518 2.828 1.120 10.321 2.2525 1.3986 -0.0951 37982TIP3 OH270519 11.879 3.116 11.622 -0.2734 -0.4452 -0.5764 37982TIP3 H170520 11.838 3.093 11.705 0.0950 1.3834 0.1394 37982TIP3 H270521 11.941 3.185 11.643 -0.3970 0.2912 -2.4112 37983TIP3 OH270522 4.038 4.128 12.822 0.3645 0.0224 0.0585 37983TIP3 H170523 4.109 4.068 12.846 1.3797 1.1520 0.0358 37983TIP3 H270524 4.040 4.195 12.890 0.0360 0.6445 -0.5367 37984TIP3 OH270525 8.019 5.613 4.878 0.1760 -0.4806 -0.2015 37984TIP3 H170526 7.951 5.681 4.876 1.3158 0.6731 -1.6007 37984TIP3 H270527 8.094 5.656 4.919 0.5794 -1.2455 -0.1242 37985TIP3 OH270528 11.303 2.913 0.047 0.5392 -0.1581 0.1693 37985TIP3 H170529 11.361 2.840 0.028 -0.0585 -0.5173 -0.3388 37985TIP3 H270530 11.315 2.972 -0.028 0.8276 0.1383 0.4498 37986TIP3 OH270531 10.801 2.786 11.439 -0.2301 -0.4575 0.0383 37986TIP3 H170532 10.709 2.768 11.423 -0.6000 1.3258 -0.0488 37986TIP3 H270533 10.814 2.876 11.408 1.6433 -0.8192 -0.3779 37987TIP3 OH270534 10.509 4.050 11.368 -0.0206 0.3026 -0.7482 37987TIP3 H170535 10.551 3.998 11.299 -0.8169 -0.1170 -0.9264 37987TIP3 H270536 10.582 4.086 11.418 0.5546 -0.7087 -0.8323 37988TIP3 OH270537 8.827 1.475 3.710 0.0669 -0.2360 0.4261 37988TIP3 H170538 8.859 1.536 3.777 -0.1616 -0.0528 0.3688 37988TIP3 H270539 8.736 1.458 3.735 0.5869 -1.8171 1.3646 37989TIP3 OH270540 1.269 0.495 3.343 -0.7099 0.4388 0.3015 37989TIP3 H170541 1.199 0.543 3.300 -1.9097 1.1226 2.8463 37989TIP3 H270542 1.233 0.408 3.358 0.7561 -0.8078 -2.5041 37990TIP3 OH270543 2.805 9.308 12.472 0.3012 0.1420 -0.7268 37990TIP3 H170544 2.807 9.221 12.432 0.8123 -0.4453 0.5310 37990TIP3 H270545 2.757 9.296 12.554 -0.1161 1.1669 -0.8015 37991TIP3 OH270546 10.308 10.559 10.992 0.2049 0.1863 -0.0395 37991TIP3 H170547 10.349 10.646 10.995 -0.7437 0.6156 1.4881 37991TIP3 H270548 10.241 10.567 10.924 -0.5536 0.9917 0.7750 37992TIP3 OH270549 11.082 10.293 11.425 -0.3975 0.4494 0.1016 37992TIP3 H170550 11.165 10.266 11.464 -0.6399 -1.1616 -0.4258 37992TIP3 H270551 11.102 10.374 11.379 0.9542 -0.0653 -0.2564 37993TIP3 OH270552 6.859 0.047 11.971 -0.0683 0.8051 -0.6621 37993TIP3 H170553 6.785 -0.013 11.980 0.0921 0.3622 -1.9976 37993TIP3 H270554 6.867 0.060 11.876 2.5595 -0.4236 -0.6831 37994TIP3 OH270555 11.332 0.745 0.388 0.3125 -0.2133 0.6770 37994TIP3 H170556 11.407 0.690 0.407 1.2580 0.9833 0.5254 37994TIP3 H270557 11.325 0.804 0.463 1.0062 1.2415 -0.3504 37995TIP3 OH270558 7.494 7.462 9.320 -0.2738 0.1358 0.2858 37995TIP3 H170559 7.470 7.515 9.396 -1.5410 0.4643 -0.3141 37995TIP3 H270560 7.588 7.444 9.331 -0.5006 -0.1077 2.0810 37996TIP3 OH270561 5.879 4.578 10.519 0.0593 0.2135 -0.1388 37996TIP3 H170562 5.816 4.507 10.502 1.2220 -0.7413 -0.6376 37996TIP3 H270563 5.835 4.657 10.486 -1.3717 -0.2076 0.6656 37997TIP3 OH270564 4.249 8.320 10.638 -0.0399 -0.1263 0.1255 37997TIP3 H170565 4.211 8.236 10.663 -2.0204 -0.2820 -2.8889 37997TIP3 H270566 4.322 8.297 10.580 0.6682 0.2595 0.8404 37998TIP3 OH270567 6.799 10.278 0.661 -0.1152 0.2076 0.1008 37998TIP3 H170568 6.890 10.248 0.667 0.5186 2.1291 0.9411 37998TIP3 H270569 6.748 10.206 0.698 1.2356 -0.2275 1.2187 37999TIP3 OH270570 11.073 3.960 12.819 0.0099 0.1528 0.0785 37999TIP3 H170571 11.091 3.868 12.838 -1.0283 -0.0081 0.3184 37999TIP3 H270572 11.105 4.008 12.896 1.1240 0.0794 -0.3079 38000TIP3 OH270573 1.595 7.345 12.790 -0.0013 0.3019 -0.4200 38000TIP3 H170574 1.658 7.411 12.819 0.3924 -1.0126 2.0707 38000TIP3 H270575 1.634 7.261 12.817 -2.0237 -0.6808 -0.3442 38001TIP3 OH270576 3.744 9.126 2.276 -0.6776 0.3878 0.9472 38001TIP3 H170577 3.756 9.145 2.183 0.2712 -1.2814 0.6890 38001TIP3 H270578 3.815 9.175 2.319 0.5540 -0.9303 0.4893 38002TIP3 OH270579 6.249 9.209 10.794 -0.4220 -0.2404 -0.0668 38002TIP3 H170580 6.195 9.171 10.863 0.0313 -1.8328 -0.5522 38002TIP3 H270581 6.188 9.229 10.723 -0.5513 -0.9190 -0.1509 38003TIP3 OH270582 4.506 8.413 1.284 0.0939 -0.6479 0.0659 38003TIP3 H170583 4.473 8.490 1.238 -0.2297 -0.9906 -0.2857 38003TIP3 H270584 4.504 8.343 1.218 0.6946 -0.8821 0.2851 38004TIP3 OH270585 2.434 5.535 8.807 0.8421 0.3972 0.2533 38004TIP3 H170586 2.380 5.499 8.737 0.1975 -0.9141 1.3655 38004TIP3 H270587 2.510 5.572 8.763 0.3677 -0.2425 -1.1377 38005TIP3 OH270588 11.380 4.212 3.867 -0.2027 0.3435 -0.4337 38005TIP3 H170589 11.391 4.305 3.850 -2.5270 0.6069 -0.8880 38005TIP3 H270590 11.358 4.206 3.960 1.9733 -0.0207 0.1165 38006TIP3 OH270591 4.734 7.673 11.035 -0.3127 0.0463 0.7657 38006TIP3 H170592 4.682 7.753 11.041 0.0531 0.3974 -0.5764 38006TIP3 H270593 4.795 7.688 10.963 -0.3444 -1.5037 0.3691 38007TIP3 OH270594 3.543 9.967 3.905 0.3992 -0.4131 0.3479 38007TIP3 H170595 3.572 9.900 3.966 3.3849 0.3174 -0.1520 38007TIP3 H270596 3.538 9.922 3.821 -0.5263 -0.6458 0.5089 38008TIP3 OH270597 4.723 2.438 2.524 -0.1263 0.4182 0.1375 38008TIP3 H170598 4.755 2.524 2.551 1.0947 -0.1894 0.6993 38008TIP3 H270599 4.798 2.397 2.481 -0.1008 -1.0607 1.5059 38009TIP3 OH270600 5.496 10.399 1.801 0.1046 -0.3300 -0.2859 38009TIP3 H170601 5.549 10.402 1.880 -0.4946 -1.3120 0.1674 38009TIP3 H270602 5.453 10.484 1.797 0.8311 0.0566 -0.0565 38010TIP3 OH270603 6.592 2.330 11.275 0.9126 0.2025 0.2973 38010TIP3 H170604 6.593 2.285 11.360 -0.8751 1.2567 0.9281 38010TIP3 H270605 6.530 2.280 11.222 0.9732 0.3603 0.0774 38011TIP3 OH270606 4.773 1.579 3.712 -0.5924 -0.3676 -1.0095 38011TIP3 H170607 4.772 1.585 3.807 -1.3258 1.7673 -1.1027 38011TIP3 H270608 4.865 1.578 3.688 -0.3609 1.2626 -0.3256 38012TIP3 OH270609 0.442 11.043 12.143 0.4766 0.2064 0.1878 38012TIP3 H170610 0.512 10.978 12.149 -0.4054 -0.7010 1.1861 38012TIP3 H270611 0.372 11.008 12.199 0.1096 2.2093 1.0779 38013TIP3 OH270612 0.503 6.112 11.215 -0.6167 0.0551 -0.1248 38013TIP3 H170613 0.572 6.132 11.279 -1.0142 -0.4260 0.4631 38013TIP3 H270614 0.538 6.143 11.132 0.9735 -1.5719 -0.1092 38014TIP3 OH270615 2.786 6.088 12.555 -0.0332 0.6830 -0.3763 38014TIP3 H170616 2.752 6.134 12.478 0.7729 -0.1343 -1.2278 38014TIP3 H270617 2.785 6.155 12.624 -2.9671 0.8454 -0.4232 38015TIP3 OH270618 11.283 9.773 0.424 -0.5457 -0.4553 0.4180 38015TIP3 H170619 11.212 9.727 0.470 -0.7202 -0.8313 -0.2163 38015TIP3 H270620 11.269 9.752 0.332 0.0061 0.0118 0.2255 38016TIP3 OH270621 6.914 8.209 10.812 -0.3799 0.2037 0.4854 38016TIP3 H170622 6.845 8.158 10.769 -2.2989 2.0817 1.1440 38016TIP3 H270623 6.974 8.233 10.742 -0.4271 -1.3682 -0.1340 38017TIP3 OH270624 10.518 3.071 3.082 -0.5265 0.2831 -0.1720 38017TIP3 H170625 10.461 3.014 3.030 -1.0749 0.7954 -0.1347 38017TIP3 H270626 10.520 3.154 3.034 -0.2716 0.4536 0.1279 38018TIP3 OH270627 2.883 10.197 0.158 -0.1682 0.4419 -0.2645 38018TIP3 H170628 2.798 10.212 0.117 0.0646 0.9040 -0.5881 38018TIP3 H270629 2.922 10.285 0.165 0.7981 0.1136 -1.2552 38019TIP3 OH270630 8.417 9.575 12.542 0.0901 0.4452 -0.4949 38019TIP3 H170631 8.505 9.588 12.507 -0.1484 -1.2683 -1.9330 38019TIP3 H270632 8.430 9.529 12.625 0.5594 -0.8925 -1.2808 38020TIP3 OH270633 0.568 8.158 0.884 0.1070 0.0761 -0.0225 38020TIP3 H170634 0.595 8.191 0.798 0.7365 -0.4724 -0.0462 38020TIP3 H270635 0.489 8.106 0.867 0.0407 0.2427 -0.2204 38021TIP3 OH270636 5.621 1.806 3.140 -0.4874 0.1240 0.0118 38021TIP3 H170637 5.676 1.728 3.136 1.1023 1.1471 0.6267 38021TIP3 H270638 5.543 1.784 3.089 -0.5832 -2.2218 1.0726 38022TIP3 OH270639 3.126 7.740 11.098 -0.1255 -0.8940 0.3396 38022TIP3 H170640 3.086 7.691 11.026 -1.5857 -0.9887 1.1536 38022TIP3 H270641 3.200 7.785 11.059 0.9408 -3.2711 -0.5867 38023TIP3 OH270642 4.222 7.808 10.552 0.3909 -0.1643 0.2930 38023TIP3 H170643 4.262 7.882 10.506 -0.7761 -0.2620 -0.9269 38023TIP3 H270644 4.263 7.809 10.638 1.7503 0.7686 -0.3330 38024TIP3 OH270645 -0.029 7.417 1.056 -0.0898 0.4361 -0.5422 38024TIP3 H170646 -0.029 7.375 1.143 -0.9347 0.3456 -0.5824 38024TIP3 H270647 0.064 7.424 1.034 0.1020 -1.2029 -0.4299 38025TIP3 OH270648 1.888 3.657 12.208 -0.5671 0.1292 -0.3034 38025TIP3 H170649 1.952 3.713 12.252 0.0701 0.7167 -1.9312 38025TIP3 H270650 1.803 3.689 12.241 -0.2547 2.3836 -1.4812 38026TIP3 OH270651 7.308 9.328 12.811 -0.4853 -0.0366 -0.4402 38026TIP3 H170652 7.301 9.232 12.811 -0.1442 -0.1077 1.7604 38026TIP3 H270653 7.270 9.355 12.894 0.0160 1.7082 -0.7387 38027TIP3 OH270654 7.535 9.362 1.519 -0.2797 -0.3776 -0.3434 38027TIP3 H170655 7.581 9.350 1.602 0.1940 -3.8697 -0.9344 38027TIP3 H270656 7.602 9.352 1.452 -0.9922 0.3119 -1.1864 38028TIP3 OH270657 6.058 10.804 9.506 0.6430 -0.0691 0.4684 38028TIP3 H170658 6.119 10.734 9.526 0.5922 -0.4655 -0.7271 38028TIP3 H270659 6.100 10.855 9.437 -0.0446 0.0846 0.1481 38029TIP3 OH270660 7.231 9.189 2.156 -0.2251 -0.4354 -0.2613 38029TIP3 H170661 7.161 9.124 2.146 -0.2402 -0.3533 -0.6658 38029TIP3 H270662 7.226 9.243 2.078 2.0904 -2.1619 -1.7451 38030TIP3 OH270663 7.863 0.336 9.772 0.3186 0.4618 -0.1936 38030TIP3 H170664 7.915 0.372 9.701 2.0720 0.3388 0.9729 38030TIP3 H270665 7.847 0.245 9.747 1.1321 0.3514 -0.3126 38031TIP3 OH270666 5.170 1.638 4.196 0.4493 0.2112 0.5091 38031TIP3 H170667 5.103 1.575 4.222 2.1275 -1.5863 0.7499 38031TIP3 H270668 5.205 1.672 4.278 -0.3347 1.3957 0.3823 38032TIP3 OH270669 8.415 3.705 3.600 0.3051 0.0399 -0.2063 38032TIP3 H170670 8.502 3.746 3.609 0.6022 -0.6535 0.1904 38032TIP3 H270671 8.434 3.612 3.585 -0.3758 -0.2698 0.7573 38033TIP3 OH270672 3.212 2.262 1.821 -0.0325 0.0691 0.2501 38033TIP3 H170673 3.301 2.271 1.855 0.4416 1.8872 -1.2965 38033TIP3 H270674 3.199 2.168 1.811 0.2688 -0.5315 4.0381 38034TIP3 OH270675 4.964 4.195 10.723 -0.2085 0.8661 0.3165 38034TIP3 H170676 4.907 4.124 10.695 -0.9423 1.2155 0.8688 38034TIP3 H270677 5.031 4.202 10.655 0.8633 -1.4406 1.0496 38035TIP3 OH270678 7.907 7.202 4.061 0.2059 -0.0027 -0.2591 38035TIP3 H170679 7.932 7.275 4.118 0.9550 -0.9091 0.6013 38035TIP3 H270680 7.834 7.160 4.106 0.8265 -0.7472 0.0714 38036TIP3 OH270681 1.213 3.541 2.085 -0.0640 -0.4256 -0.2907 38036TIP3 H170682 1.198 3.515 1.994 -2.6844 -0.8130 0.1748 38036TIP3 H270683 1.135 3.511 2.132 1.3890 -0.5887 2.1889 38037TIP3 OH270684 7.915 8.676 1.403 0.4610 0.0144 0.3266 38037TIP3 H170685 7.960 8.632 1.475 0.4552 0.1629 0.4223 38037TIP3 H270686 7.833 8.707 1.442 1.1848 1.5491 0.6960 38038TIP3 OH270687 1.189 4.979 8.507 -0.2075 0.2081 0.4572 38038TIP3 H170688 1.202 4.891 8.470 -1.8851 -0.0786 0.4733 38038TIP3 H270689 1.273 5.023 8.493 0.8245 -1.5263 0.8325 38039TIP3 OH270690 4.196 1.285 1.334 0.3714 -0.2415 0.2209 38039TIP3 H170691 4.130 1.322 1.393 1.9834 -0.4534 2.2377 38039TIP3 H270692 4.165 1.197 1.316 -1.4560 0.6485 -1.4184 38040TIP3 OH270693 4.535 11.062 8.023 0.2151 0.0063 0.0113 38040TIP3 H170694 4.526 10.974 8.058 -0.3748 0.0367 -0.0501 38040TIP3 H270695 4.445 11.088 8.001 0.4752 0.3131 -0.7125 38041TIP3 OH270696 6.570 3.648 9.329 0.0646 0.1879 0.3225 38041TIP3 H170697 6.550 3.582 9.263 0.1070 2.3805 -2.0329 38041TIP3 H270698 6.488 3.657 9.379 -0.2020 -1.0080 0.1237 38042TIP3 OH270699 10.433 5.340 12.097 -0.4827 0.5675 0.5805 38042TIP3 H170700 10.405 5.274 12.033 -2.9899 3.1274 -1.2202 38042TIP3 H270701 10.517 5.372 12.064 -1.2342 1.0942 -0.9420 38043TIP3 OH270702 0.774 8.443 11.840 -0.0268 0.0133 0.1274 38043TIP3 H170703 0.827 8.494 11.778 1.3647 -0.1171 1.1558 38043TIP3 H270704 0.686 8.445 11.804 0.3266 1.7345 -0.7372 38044TIP3 OH270705 2.445 6.490 12.366 0.2206 0.5444 0.7694 38044TIP3 H170706 2.528 6.488 12.317 -1.0674 -3.9267 -1.7760 38044TIP3 H270707 2.385 6.537 12.308 -0.6638 -2.6063 -1.1469 38045TIP3 OH270708 9.953 0.049 8.050 0.0955 0.3368 -0.0074 38045TIP3 H170709 9.889 0.089 7.991 -0.6387 -1.2380 -0.3306 38045TIP3 H270710 10.036 0.054 8.002 -0.3561 -0.2759 -0.8974 38046TIP3 OH270711 10.857 10.190 11.526 0.5491 0.6463 -0.2360 38046TIP3 H170712 10.909 10.124 11.572 -0.5764 -0.5702 -0.6444 38046TIP3 H270713 10.922 10.252 11.491 2.1333 -2.3898 -3.2774 38047TIP3 OH270714 7.619 9.004 1.551 0.5879 0.0259 -0.5534 38047TIP3 H170715 7.567 9.020 1.472 -0.8792 1.0289 0.5516 38047TIP3 H270716 7.623 9.090 1.594 3.1452 -0.0258 -0.5385 38048TIP3 OH270717 8.910 10.081 3.461 0.0572 -0.6956 0.2738 38048TIP3 H170718 8.832 10.099 3.513 -0.5259 -1.1912 -0.4098 38048TIP3 H270719 8.946 10.168 3.441 0.1351 -0.4948 1.2611 38049TIP3 OH270720 3.609 1.243 8.527 0.2542 -0.3534 0.2015 38049TIP3 H170721 3.517 1.234 8.553 0.1977 -1.8864 -0.4158 38049TIP3 H270722 3.654 1.272 8.606 -0.8378 0.9154 0.3770 38050TIP3 OH270723 4.884 9.649 12.259 -0.3524 0.5561 0.3036 38050TIP3 H170724 4.901 9.587 12.188 1.7943 2.6575 -1.1811 38050TIP3 H270725 4.907 9.601 12.338 1.9561 -0.4157 -0.8424 38051TIP3 OH270726 5.036 8.174 2.254 0.6796 -0.2432 -0.3514 38051TIP3 H170727 5.077 8.260 2.248 -2.2693 1.2483 -0.8167 38051TIP3 H270728 4.980 8.180 2.332 1.4976 -2.3059 0.4720 38052TIP3 OH270729 11.787 6.888 10.442 -0.4069 -0.2185 -0.3577 38052TIP3 H170730 11.871 6.934 10.439 0.1530 -0.7782 2.6565 38052TIP3 H270731 11.799 6.812 10.386 0.4158 0.6501 -1.4125 38053TIP3 OH270732 2.789 7.924 10.191 0.0437 0.4873 0.3222 38053TIP3 H170733 2.693 7.915 10.187 -0.1663 1.6116 1.8274 38053TIP3 H270734 2.811 7.981 10.118 -0.1273 -1.4637 -1.3563 38054TIP3 OH270735 5.573 2.279 2.660 -0.5820 -0.3725 -0.0676 38054TIP3 H170736 5.651 2.278 2.716 -1.1582 -1.1100 0.7492 38054TIP3 H270737 5.551 2.187 2.649 -0.2666 -0.2771 -1.8612 38055TIP3 OH270738 9.633 11.912 0.786 -0.0824 -0.0394 0.1908 38055TIP3 H170739 9.566 11.849 0.813 -0.0991 0.3842 1.1801 38055TIP3 H270740 9.715 11.863 0.788 -0.5146 -1.0886 -2.8327 38056TIP3 OH270741 2.998 1.071 1.336 -0.2043 -0.3798 -0.5522 38056TIP3 H170742 3.019 1.085 1.244 0.5239 1.7264 -0.1244 38056TIP3 H270743 3.076 1.028 1.372 -1.0573 -2.5530 -1.1625 38057TIP3 OH270744 9.774 9.613 9.150 -0.2217 0.5658 0.0854 38057TIP3 H170745 9.831 9.617 9.227 -0.0281 -0.3957 0.0081 38057TIP3 H270746 9.808 9.540 9.099 -2.4809 -1.1099 0.8264 38058TIP3 OH270747 1.028 8.072 7.985 0.3213 -0.1609 0.1665 38058TIP3 H170748 1.034 8.147 7.927 -1.5613 -0.2179 -0.1400 38058TIP3 H270749 1.020 7.997 7.926 1.0227 -0.4956 0.4847 38059TIP3 OH270750 8.112 7.641 0.419 -0.7827 0.0681 -0.0908 38059TIP3 H170751 8.190 7.624 0.472 -0.2667 -0.2948 -0.9434 38059TIP3 H270752 8.068 7.556 0.413 -1.0010 0.1734 -0.0090 38060TIP3 OH270753 1.742 11.182 3.689 -0.2428 -0.1474 -0.4126 38060TIP3 H170754 1.740 11.235 3.769 2.5209 -1.6304 0.7624 38060TIP3 H270755 1.813 11.220 3.637 -1.1784 -0.0027 -1.6286 38061TIP3 OH270756 11.516 9.235 3.373 -0.1211 0.0812 -0.7193 38061TIP3 H170757 11.586 9.268 3.316 -0.2388 -0.7947 -1.3944 38061TIP3 H270758 11.550 9.152 3.406 -0.3522 0.2425 -0.0723 38062TIP3 OH270759 6.068 8.452 9.662 0.5960 0.1883 -0.4154 38062TIP3 H170760 6.035 8.542 9.660 1.0467 0.3389 -1.2988 38062TIP3 H270761 6.008 8.403 9.606 -0.1270 -0.2505 0.6918 38063TIP3 OH270762 5.300 9.212 11.514 0.2174 -0.0303 0.3765 38063TIP3 H170763 5.236 9.234 11.581 0.3477 0.5029 0.3388 38063TIP3 H270764 5.265 9.252 11.434 0.9458 0.9084 0.5058 38064TIP3 OH270765 1.058 2.923 12.021 0.0758 0.3669 -0.2505 38064TIP3 H170766 1.132 2.977 12.049 -1.1596 1.4692 1.0419 38064TIP3 H270767 1.098 2.847 11.979 1.9424 0.7731 0.7027 38065TIP3 OH270768 0.351 7.427 12.594 0.3725 0.3966 0.1902 38065TIP3 H170769 0.291 7.443 12.522 -0.4133 -2.6417 0.0350 38065TIP3 H270770 0.312 7.355 12.643 3.6112 -1.4437 0.3816 38066TIP3 OH270771 4.099 5.111 8.515 -0.2015 -0.2955 0.0232 38066TIP3 H170772 4.176 5.129 8.570 -0.0432 -1.0951 0.0868 38066TIP3 H270773 4.133 5.110 8.426 -0.3202 0.2951 -0.0278 38067TIP3 OH270774 1.478 8.644 12.416 -0.2971 -0.7521 -0.4232 38067TIP3 H170775 1.472 8.698 12.337 1.2921 -1.0348 -0.7598 38067TIP3 H270776 1.404 8.673 12.470 -1.3218 -0.4577 -1.9325 38068TIP3 OH270777 11.770 3.308 11.375 0.8008 -0.1270 -0.0405 38068TIP3 H170778 11.797 3.217 11.387 -0.4286 -0.2157 2.6968 38068TIP3 H270779 11.691 3.303 11.321 0.9360 -0.6603 -0.1849 38069TIP3 OH270780 8.643 5.317 4.051 -0.7472 -0.1607 -0.7979 38069TIP3 H170781 8.554 5.346 4.070 -0.6012 -0.0805 -0.2219 38069TIP3 H270782 8.660 5.249 4.117 -0.1003 0.3724 -0.4058 38070TIP3 OH270783 1.262 11.102 1.435 -0.2979 0.0847 0.1878 38070TIP3 H170784 1.268 11.190 1.397 -1.0838 0.0764 0.0339 38070TIP3 H270785 1.258 11.044 1.360 -0.2828 -0.0480 0.2898 38071TIP3 OH270786 3.931 5.136 1.176 0.1380 0.8058 -0.0538 38071TIP3 H170787 3.858 5.135 1.114 1.6255 2.3712 -1.9206 38071TIP3 H270788 3.893 5.101 1.257 -2.2121 -0.0673 -1.4236 38072TIP3 OH270789 8.638 7.368 9.677 0.4849 -0.7761 0.1120 38072TIP3 H170790 8.556 7.409 9.705 1.1235 -0.2627 1.2594 38072TIP3 H270791 8.644 7.288 9.729 0.0357 -1.5455 -0.9793 38073TIP3 OH270792 1.723 7.122 0.744 -0.5652 0.4100 -0.1700 38073TIP3 H170793 1.716 7.205 0.790 -1.7393 0.9914 -1.3324 38073TIP3 H270794 1.731 7.057 0.813 -3.7016 1.1081 1.0049 38074TIP3 OH270795 0.627 1.663 8.919 0.6385 0.7615 -0.3139 38074TIP3 H170796 0.586 1.627 8.840 -0.1247 0.2533 0.3086 38074TIP3 H270797 0.646 1.587 8.973 3.7335 0.7900 -1.1358 38075TIP3 OH270798 5.225 1.190 0.251 0.1338 0.8210 0.5710 38075TIP3 H170799 5.305 1.170 0.204 -0.7038 -0.8442 -0.2397 38075TIP3 H270800 5.199 1.107 0.291 -2.0183 0.8771 -0.5363 38076TIP3 OH270801 3.873 5.195 3.459 0.2318 -0.3456 -0.5755 38076TIP3 H170802 3.922 5.257 3.513 -1.5365 0.2820 0.3940 38076TIP3 H270803 3.935 5.169 3.391 1.4519 1.4562 -0.2316 38077TIP3 OH270804 6.581 0.442 10.055 -0.3219 -0.6267 -0.0290 38077TIP3 H170805 6.606 0.535 10.048 -0.2232 -0.7295 -1.2701 38077TIP3 H270806 6.590 0.409 9.966 -2.1150 -1.3924 0.0525 38078TIP3 OH270807 1.241 3.463 3.541 -0.5893 -0.4703 -0.1200 38078TIP3 H170808 1.285 3.404 3.602 -1.4036 0.2145 1.1897 38078TIP3 H270809 1.256 3.425 3.455 3.4177 0.2700 0.0816 38079TIP3 OH270810 3.319 10.828 12.006 -0.0250 -0.2441 -0.4040 38079TIP3 H170811 3.254 10.767 11.973 -0.7444 0.2628 0.0394 38079TIP3 H270812 3.271 10.883 12.069 0.0075 2.2619 -2.3884 38080TIP3 OH270813 8.152 4.399 2.839 0.3881 0.4651 0.3264 38080TIP3 H170814 8.144 4.349 2.920 1.0777 -1.0642 -0.4897 38080TIP3 H270815 8.244 4.387 2.813 0.1138 0.7026 -0.8061 38081TIP3 OH270816 11.620 9.175 11.346 0.3145 -0.1013 0.3634 38081TIP3 H170817 11.568 9.140 11.274 0.7014 0.7486 -0.3445 38081TIP3 H270818 11.563 9.240 11.387 0.3139 -0.1557 0.4467 38082TIP3 OH270819 6.002 6.464 11.634 0.1041 -0.2180 0.0456 38082TIP3 H170820 5.911 6.449 11.661 -0.3100 2.5508 0.4182 38082TIP3 H270821 5.998 6.468 11.538 -0.5434 1.6432 0.1099 38083TIP3 OH270822 6.822 11.712 1.929 0.1283 -0.1358 0.4303 38083TIP3 H170823 6.793 11.642 1.871 -0.5603 -1.3685 2.1573 38083TIP3 H270824 6.767 11.787 1.905 -1.0465 -0.9899 0.3263 38084TIP3 OH270825 6.149 3.286 11.855 -0.5875 -0.2838 -0.2432 38084TIP3 H170826 6.205 3.281 11.932 0.9844 1.7624 -1.1558 38084TIP3 H270827 6.076 3.342 11.882 -0.7649 -0.6918 0.1365 38085TIP3 OH270828 6.352 3.908 1.777 -0.2243 0.3707 0.5809 38085TIP3 H170829 6.363 3.834 1.717 -0.9309 0.4398 0.3557 38085TIP3 H270830 6.411 3.975 1.743 -1.3283 0.7697 -0.6451 38086TIP3 OH270831 3.349 3.142 12.622 0.4044 -0.1523 0.2237 38086TIP3 H170832 3.271 3.142 12.567 -0.2667 -1.8476 1.1268 38086TIP3 H270833 3.397 3.220 12.594 -1.6042 0.9565 -0.3370 38087TIP3 OH270834 10.662 3.184 1.580 0.0417 -0.0237 1.1532 38087TIP3 H170835 10.731 3.235 1.537 -0.5488 -0.8652 -0.9200 38087TIP3 H270836 10.709 3.130 1.643 1.3526 -0.7153 -0.3344 38088TIP3 OH270837 11.283 9.773 8.920 0.0112 0.2153 0.2563 38088TIP3 H170838 11.315 9.809 9.002 1.2399 2.3877 -1.0855 38088TIP3 H270839 11.258 9.849 8.868 -0.0733 -1.0302 -1.6586 38089TIP3 OH270840 5.033 6.537 1.288 0.6423 -0.2914 0.2117 38089TIP3 H170841 5.127 6.519 1.287 0.6513 -0.2771 0.6234 38089TIP3 H270842 5.016 6.577 1.203 1.1402 0.3839 0.4233 38090TIP3 OH270843 11.352 2.016 3.675 0.4024 0.0282 -0.1706 38090TIP3 H170844 11.398 1.932 3.668 -1.4143 -1.1751 1.2503 38090TIP3 H270845 11.290 2.015 3.602 -0.3961 -0.4194 0.4949 38091TIP3 OH270846 4.797 9.812 3.975 0.0827 -0.3720 -0.3675 38091TIP3 H170847 4.754 9.817 4.061 -0.0313 1.1498 -0.4761 38091TIP3 H270848 4.888 9.837 3.994 0.0234 0.1053 -0.6977 38092TIP3 OH270849 4.847 6.431 3.123 0.3700 -0.4981 -0.5815 38092TIP3 H170850 4.797 6.382 3.057 1.1711 -1.1090 -0.7524 38092TIP3 H270851 4.792 6.506 3.143 0.5529 0.2734 -2.7039 38093TIP3 OH270852 2.211 4.653 2.631 0.1415 0.1749 0.5552 38093TIP3 H170853 2.279 4.598 2.668 1.5895 1.2445 -0.3926 38093TIP3 H270854 2.163 4.688 2.706 1.0027 -0.1497 1.2587 38094TIP3 OH270855 7.109 11.003 10.154 -0.2743 -0.3722 -0.1033 38094TIP3 H170856 7.106 10.916 10.193 -0.2636 0.3927 1.7208 38094TIP3 H270857 7.182 11.000 10.093 -1.1027 -2.0108 -1.0722 38095TIP3 OH270858 5.416 7.541 11.114 0.2440 -0.3769 0.4060 38095TIP3 H170859 5.354 7.601 11.073 0.3933 -0.5022 -0.0046 38095TIP3 H270860 5.366 7.498 11.184 -0.2666 -0.8454 -0.2387 38096TIP3 OH270861 9.475 6.100 10.305 0.0408 0.6165 0.0309 38096TIP3 H170862 9.559 6.136 10.275 -0.4279 0.8329 -1.0566 38096TIP3 H270863 9.413 6.121 10.235 -0.5595 -1.0166 0.0227 38097TIP3 OH270864 4.187 8.956 12.864 0.1606 0.2657 -0.0306 38097TIP3 H170865 4.254 9.025 12.869 1.5450 -0.7894 -2.4399 38097TIP3 H270866 4.104 9.004 12.869 1.0726 2.1244 -1.3855 38098TIP3 OH270867 7.845 11.494 9.224 -0.2876 -0.0940 -0.2474 38098TIP3 H170868 7.776 11.551 9.257 -0.1438 -0.1529 0.1619 38098TIP3 H270869 7.874 11.536 9.143 1.3059 1.6110 1.1210 38099TIP3 OH270870 0.019 2.425 12.612 0.2014 -0.0655 -0.3140 38099TIP3 H170871 -0.052 2.369 12.583 -0.6728 0.5652 0.5276 38099TIP3 H270872 0.054 2.464 12.532 -0.7471 0.0031 -0.7075 38100TIP3 OH270873 8.789 4.411 3.573 -0.8955 -0.3493 -0.4828 38100TIP3 H170874 8.716 4.434 3.631 0.1784 2.3657 -0.0600 38100TIP3 H270875 8.853 4.371 3.632 -1.3577 -1.2569 -0.5709 38101TIP3 OH270876 5.903 10.761 4.170 -0.0762 0.1633 -0.1717 38101TIP3 H170877 5.813 10.743 4.142 -0.1828 -0.6977 0.6867 38101TIP3 H270878 5.907 10.857 4.178 -0.3088 0.3881 -2.1694 38102TIP3 OH270879 7.568 1.677 2.287 -0.0609 0.1966 1.0889 38102TIP3 H170880 7.529 1.759 2.316 -1.5330 -0.1884 0.2918 38102TIP3 H270881 7.590 1.692 2.195 1.2319 0.2288 1.3833 38103TIP3 OH270882 4.160 10.947 2.369 -0.1677 -0.3284 0.3502 38103TIP3 H170883 4.076 10.957 2.412 0.5343 1.2574 1.4358 38103TIP3 H270884 4.199 10.870 2.409 -0.9164 -0.8170 0.1449 38104TIP3 OH270885 4.905 0.449 9.973 0.3299 0.0983 0.2245 38104TIP3 H170886 4.843 0.473 9.904 -0.3670 0.3358 0.9069 38104TIP3 H270887 4.882 0.359 9.995 1.5012 -0.4809 -0.8277 38105TIP3 OH270888 10.103 0.495 9.749 -1.2581 0.1951 -0.2212 38105TIP3 H170889 10.188 0.490 9.706 0.4074 0.7623 2.7112 38105TIP3 H270890 10.041 0.461 9.685 1.3006 -1.1889 -2.1252 38106TIP3 OH270891 3.758 8.422 11.836 -0.1299 0.7285 -0.4431 38106TIP3 H170892 3.807 8.358 11.785 0.7540 -0.5723 1.8722 38106TIP3 H270893 3.706 8.470 11.772 2.0608 0.2765 -2.7066 38107TIP3 OH270894 4.217 10.620 9.934 -0.0615 -0.0116 0.0684 38107TIP3 H170895 4.303 10.600 9.972 -0.2684 -0.0776 0.5106 38107TIP3 H270896 4.173 10.535 9.929 0.1222 -0.0657 -0.7268 38108TIP3 OH270897 4.264 6.081 9.922 -0.5128 -0.1928 -0.8992 38108TIP3 H170898 4.271 6.083 9.827 0.0610 0.2471 -0.8535 38108TIP3 H270899 4.354 6.087 9.953 -0.5444 -2.0604 -0.3375 38109TIP3 OH270900 11.445 5.173 9.686 0.0668 -0.5835 0.5693 38109TIP3 H170901 11.412 5.261 9.669 0.4685 -0.4821 0.3118 38109TIP3 H270902 11.430 5.125 9.605 -0.2442 -0.7848 0.7421 38110TIP3 OH270903 4.164 3.936 0.793 -0.4434 0.0064 -0.4409 38110TIP3 H170904 4.241 3.971 0.838 -0.1641 -0.7363 -0.3152 38110TIP3 H270905 4.147 3.852 0.836 -1.0928 -0.0138 -0.7241 38111TIP3 OH270906 9.191 3.184 10.602 -0.0964 0.1241 -0.7316 38111TIP3 H170907 9.245 3.166 10.678 -1.6041 -2.4664 -0.1354 38111TIP3 H270908 9.249 3.173 10.527 1.0678 1.3114 -0.0330 38112TIP3 OH270909 7.508 11.188 10.759 0.0553 0.3939 0.3174 38112TIP3 H170910 7.449 11.174 10.685 0.9647 0.6112 -0.4558 38112TIP3 H270911 7.520 11.101 10.797 -0.9139 0.3769 0.6163 38113TIP3 OH270912 7.659 1.770 2.693 -0.1358 0.2772 -0.3869 38113TIP3 H170913 7.702 1.688 2.670 0.1191 0.9583 -2.5230 38113TIP3 H270914 7.666 1.775 2.789 0.7468 -1.6662 -0.3125 38114TIP3 OH270915 8.537 10.619 2.442 0.4894 0.8188 0.0516 38114TIP3 H170916 8.469 10.687 2.437 0.3760 0.7019 -0.0184 38114TIP3 H270917 8.600 10.652 2.506 -0.7981 -0.1103 1.8641 38115TIP3 OH270918 7.110 10.062 12.774 0.1592 0.5638 0.8383 38115TIP3 H170919 7.033 10.008 12.794 0.7810 -0.4465 0.5703 38115TIP3 H270920 7.088 10.106 12.692 -0.7056 1.4253 1.5088 38116TIP3 OH270921 6.255 4.089 10.719 -0.3145 0.2295 0.0770 38116TIP3 H170922 6.162 4.113 10.714 -0.4047 -0.1215 -0.0122 38116TIP3 H270923 6.256 3.995 10.700 -0.1919 -0.2818 2.2831 38117TIP3 OH270924 8.058 3.598 12.651 -0.2387 -0.1527 -0.0605 38117TIP3 H170925 8.101 3.556 12.576 -1.0957 -0.4027 -0.4275 38117TIP3 H270926 8.038 3.686 12.621 -0.2396 -0.1315 0.0027 38118TIP3 OH270927 3.923 3.383 11.756 -0.4574 0.1965 0.8853 38118TIP3 H170928 3.876 3.357 11.835 1.0590 1.4394 2.2780 38118TIP3 H270929 4.000 3.430 11.789 3.7961 -4.5586 -0.9382 38119TIP3 OH270930 10.113 4.447 2.417 0.0827 0.1770 0.5542 38119TIP3 H170931 10.173 4.513 2.450 -0.4562 1.0127 -0.1002 38119TIP3 H270932 10.117 4.376 2.482 1.2485 0.5044 0.8617 38120TIP3 OH270933 11.318 9.937 3.573 -0.3243 -0.3549 0.3915 38120TIP3 H170934 11.342 9.848 3.547 0.6806 0.2860 -0.9850 38120TIP3 H270935 11.274 9.974 3.496 1.4278 1.1207 0.0371 38121TIP3 OH270936 4.265 1.135 11.289 0.3768 0.3510 0.3877 38121TIP3 H170937 4.177 1.153 11.255 -0.0298 -1.6270 0.2900 38121TIP3 H270938 4.251 1.121 11.383 0.5269 -0.3081 0.3144 38122TIP3 OH270939 11.849 11.326 1.074 -0.0362 0.2405 -0.1424 38122TIP3 H170940 11.850 11.422 1.062 -1.3952 0.6544 2.4497 38122TIP3 H270941 11.914 11.310 1.143 1.9058 -1.0765 -2.1364 38123TIP3 OH270942 8.352 2.527 1.611 -0.0879 0.3233 0.3343 38123TIP3 H170943 8.274 2.483 1.578 0.7711 -1.8035 1.0090 38123TIP3 H270944 8.408 2.457 1.643 0.4130 2.0458 3.6062 38124TIP3 OH270945 9.319 0.294 4.270 -0.0532 -0.3309 0.2782 38124TIP3 H170946 9.338 0.201 4.285 -0.7762 -0.3829 0.9713 38124TIP3 H270947 9.275 0.296 4.185 1.2616 -0.4319 -0.4302 38125TIP3 OH270948 4.900 11.556 12.082 0.5448 0.1577 -0.2761 38125TIP3 H170949 4.909 11.650 12.064 0.3357 0.0990 -0.6971 38125TIP3 H270950 4.806 11.542 12.091 0.6843 0.3796 1.9869 38126TIP3 OH270951 11.253 6.411 2.864 0.0067 0.4094 0.6020 38126TIP3 H170952 11.173 6.447 2.826 0.2243 0.2481 -0.0329 38126TIP3 H270953 11.228 6.325 2.896 -0.0527 0.3064 0.2877 38127TIP3 OH270954 0.068 5.005 0.283 -0.2065 0.2497 0.0934 38127TIP3 H170955 0.056 4.914 0.310 0.9555 -0.5567 -1.8980 38127TIP3 H270956 -0.020 5.035 0.258 -0.3582 -0.8439 -0.7269 38128TIP3 OH270957 11.178 5.924 9.820 0.2880 0.2951 0.2994 38128TIP3 H170958 11.148 5.957 9.904 1.6165 1.7216 0.2513 38128TIP3 H270959 11.244 5.857 9.841 -0.0520 -0.0180 0.3812 38129TIP3 OH270960 8.138 9.152 2.546 -0.2782 -0.3461 -0.3758 38129TIP3 H170961 8.231 9.168 2.563 -1.0242 4.3617 0.7717 38129TIP3 H270962 8.133 9.141 2.451 1.4544 -1.3363 -0.4031 38130TIP3 OH270963 5.132 4.773 9.676 -0.0449 0.1373 -0.0252 38130TIP3 H170964 5.147 4.863 9.703 0.0299 0.0002 0.4010 38130TIP3 H270965 5.133 4.775 9.580 0.2997 0.5266 -0.0134 38131TIP3 OH270966 1.996 6.429 4.187 0.4948 0.4901 -0.6344 38131TIP3 H170967 1.982 6.339 4.217 -0.3169 0.3360 -1.4162 38131TIP3 H270968 1.961 6.483 4.257 1.4588 0.2166 0.0754 38132TIP3 OH270969 9.331 9.888 11.981 -0.3446 -0.4530 0.3717 38132TIP3 H170970 9.261 9.857 12.037 0.3598 -1.0903 0.9240 38132TIP3 H270971 9.299 9.971 11.946 0.0585 1.1363 3.4693 38133TIP3 OH270972 6.229 6.291 2.732 -0.0610 0.1245 -0.3233 38133TIP3 H170973 6.202 6.236 2.806 0.5459 -1.2583 -1.0883 38133TIP3 H270974 6.173 6.264 2.660 -0.2159 1.0149 -0.5486 38134TIP3 OH270975 9.839 7.061 11.257 0.0301 -0.3315 0.7210 38134TIP3 H170976 9.796 7.061 11.342 -1.6835 0.6210 -0.0687 38134TIP3 H270977 9.816 6.976 11.218 -1.6955 0.3649 0.1021 38135TIP3 OH270978 3.437 1.783 1.339 0.0124 -0.3850 0.2085 38135TIP3 H170979 3.348 1.780 1.373 -0.8480 0.5967 -1.7990 38135TIP3 H270980 3.488 1.828 1.407 -1.1689 -0.3172 1.0653 38136TIP3 OH270981 2.411 7.167 10.164 -0.0682 0.0919 -0.5783 38136TIP3 H170982 2.340 7.137 10.107 -0.4721 0.2345 -0.1542 38136TIP3 H270983 2.394 7.261 10.176 -0.8157 -0.2007 0.9246 38137TIP3 OH270984 11.268 9.068 2.628 0.2123 -0.0879 -0.6167 38137TIP3 H170985 11.340 9.128 2.650 -0.8493 1.3042 -0.7640 38137TIP3 H270986 11.202 9.086 2.695 0.8522 -3.0275 0.9508 38138TIP3 OH270987 0.079 10.207 11.646 0.2862 0.1899 0.6174 38138TIP3 H170988 0.119 10.212 11.560 0.3148 -0.5091 0.5852 38138TIP3 H270989 0.151 10.187 11.705 0.4746 1.8340 0.9862 38139TIP3 OH270990 0.262 11.620 10.281 -0.2189 -0.0664 -0.3328 38139TIP3 H170991 0.287 11.529 10.297 0.7618 0.3892 0.8563 38139TIP3 H270992 0.222 11.648 10.364 -1.5889 0.2595 -1.0731 38140TIP3 OH270993 9.659 3.306 1.531 0.2281 0.2863 0.1153 38140TIP3 H170994 9.567 3.313 1.559 -0.0283 0.0235 -0.6378 38140TIP3 H270995 9.708 3.354 1.598 -0.5945 1.6252 -0.2052 38141TIP3 OH270996 1.079 5.696 0.397 0.3410 0.1581 0.0554 38141TIP3 H170997 1.163 5.656 0.374 0.2575 0.6508 -1.2025 38141TIP3 H270998 1.040 5.720 0.313 -0.3008 1.4634 0.6902 38142TIP3 OH270999 9.591 0.345 12.514 0.7495 0.4728 -0.2720 38142TIP3 H171000 9.514 0.291 12.530 0.6788 0.3461 -1.0290 38142TIP3 H271001 9.629 0.358 12.601 0.5325 -0.4408 -0.0272 38143TIP3 OH271002 3.958 8.321 12.820 0.7594 -0.1422 -0.2884 38143TIP3 H171003 3.988 8.252 12.761 2.0882 0.4473 -0.3244 38143TIP3 H271004 4.025 8.327 12.887 0.2100 0.5060 0.2192 38144TIP3 OH271005 8.134 10.545 11.445 0.1666 -0.2043 0.5122 38144TIP3 H171006 8.095 10.457 11.453 -1.7021 0.6515 1.4517 38144TIP3 H271007 8.076 10.602 11.496 -1.1352 2.3090 -3.3187 38145TIP3 OH271008 10.836 1.632 4.710 0.1409 -0.2290 -0.3517 38145TIP3 H171009 10.791 1.581 4.643 -1.3847 0.2928 0.2309 38145TIP3 H271010 10.926 1.639 4.679 -0.1681 -1.3200 -1.5583 38146TIP3 OH271011 7.434 10.554 0.370 0.6745 -0.2066 0.0642 38146TIP3 H171012 7.413 10.579 0.460 0.9302 0.1102 0.0349 38146TIP3 H271013 7.526 10.527 0.373 0.9147 0.5551 -0.2531 38147TIP3 OH271014 7.808 1.772 12.894 -0.1279 0.0774 0.3914 38147TIP3 H171015 7.891 1.738 12.927 -0.6976 -0.3716 1.4076 38147TIP3 H271016 7.750 1.695 12.893 0.0649 -0.1511 -2.5006 38148TIP3 OH271017 7.696 8.120 10.157 0.1134 0.2346 -0.1949 38148TIP3 H171018 7.711 8.206 10.197 -0.8067 0.0458 0.5976 38148TIP3 H271019 7.717 8.058 10.227 0.6818 -0.1875 -0.7338 38149TIP3 OH271020 3.601 11.610 11.375 -0.0977 0.6666 -0.3899 38149TIP3 H171021 3.603 11.596 11.470 -1.2447 -1.1085 -0.5877 38149TIP3 H271022 3.541 11.683 11.363 -0.9264 0.1088 0.2059 38150TIP3 OH271023 0.706 4.844 9.966 -0.4239 -0.3930 -0.5868 38150TIP3 H171024 0.759 4.836 9.887 0.6576 1.2796 -0.1018 38150TIP3 H271025 0.644 4.915 9.946 -0.8631 -0.6921 -0.3005 38151TIP3 OH271026 7.540 5.997 2.685 0.4802 0.7187 0.1236 38151TIP3 H171027 7.604 6.067 2.697 1.3140 -0.0149 0.0915 38151TIP3 H271028 7.502 5.984 2.772 -0.2540 1.7222 -0.0250 38152TIP3 OH271029 4.352 4.680 4.537 0.7115 -0.5967 -0.8606 38152TIP3 H171030 4.403 4.759 4.518 0.0731 -0.1100 -0.6152 38152TIP3 H271031 4.401 4.635 4.605 -0.0534 0.7755 0.6670 38153TIP3 OH271032 10.229 6.434 4.024 0.5374 -0.4065 -0.3935 38153TIP3 H171033 10.166 6.451 4.094 0.7066 3.0490 -0.8672 38153TIP3 H271034 10.184 6.373 3.966 -1.3943 0.0267 0.5529 38154TIP3 OH271035 3.306 9.405 3.104 0.0656 0.1314 -0.1095 38154TIP3 H171036 3.367 9.477 3.086 -1.5020 1.1889 -1.4011 38154TIP3 H271037 3.237 9.444 3.157 -0.5009 -0.5596 -0.3199 38155TIP3 OH271038 0.124 11.896 0.112 -0.0724 0.1933 0.4531 38155TIP3 H171039 0.160 11.841 0.182 0.2974 -0.7883 -0.4839 38155TIP3 H271040 0.200 11.944 0.078 0.2294 -1.1389 -0.8614 38156TIP3 OH271041 2.939 8.276 9.677 -0.3543 -0.3457 0.0600 38156TIP3 H171042 2.979 8.189 9.667 0.9092 -0.0610 2.1624 38156TIP3 H271043 3.000 8.335 9.633 -0.9756 -0.4186 -0.9505 38157TIP3 OH271044 0.193 5.862 2.225 -0.4766 0.0869 0.2494 38157TIP3 H171045 0.170 5.803 2.297 -0.0134 -0.2627 0.1069 38157TIP3 H271046 0.279 5.833 2.195 -0.2686 0.7830 0.1329 38158TIP3 OH271047 1.684 2.449 1.649 0.2212 0.2285 0.6007 38158TIP3 H171048 1.592 2.466 1.668 -0.0176 0.1451 -0.4181 38158TIP3 H271049 1.697 2.482 1.560 1.1192 0.0157 0.6359 38159TIP3 OH271050 0.733 4.070 1.750 -0.9613 -0.3178 0.1640 38159TIP3 H171051 0.718 4.145 1.693 1.8533 0.3014 0.0612 38159TIP3 H271052 0.736 4.106 1.838 1.8307 0.0819 0.0061 38160TIP3 OH271053 1.167 8.477 9.002 -0.3655 -0.0901 0.5295 38160TIP3 H171054 1.171 8.496 8.908 -2.0818 1.3368 0.6889 38160TIP3 H271055 1.210 8.551 9.043 0.9029 -0.9915 0.8972 38161TIP3 OH271056 0.763 0.930 9.653 -0.0991 -0.2457 0.3248 38161TIP3 H171057 0.717 0.955 9.574 -3.7264 0.5023 2.4611 38161TIP3 H271058 0.771 1.011 9.703 4.1979 -0.2123 -0.0433 38162TIP3 OH271059 2.151 0.194 0.371 -0.4602 -0.1747 -0.5395 38162TIP3 H171060 2.157 0.285 0.398 -0.9995 -1.0365 2.9624 38162TIP3 H271061 2.241 0.168 0.351 0.0016 0.5982 0.4884 38163TIP3 OH271062 2.598 3.767 0.313 -1.3529 -0.5047 -0.2413 38163TIP3 H171063 2.620 3.767 0.406 -1.7248 1.0367 -0.1240 38163TIP3 H271064 2.517 3.716 0.308 -2.4073 1.0004 0.5986 38164TIP3 OH271065 6.763 3.457 11.812 0.0545 0.3819 -0.0572 38164TIP3 H171066 6.674 3.490 11.820 -0.0446 0.3149 -0.8009 38164TIP3 H271067 6.753 3.364 11.790 0.2745 0.6024 -1.1911 38165TIP3 OH271068 0.719 2.749 0.202 -0.2491 -0.6932 -0.1317 38165TIP3 H171069 0.690 2.658 0.194 -0.9060 -0.3770 -1.7364 38165TIP3 H271070 0.667 2.797 0.137 -1.3427 1.2160 2.0037 38166TIP3 OH271071 7.756 7.445 9.422 0.2840 0.4422 0.0183 38166TIP3 H171072 7.778 7.408 9.507 0.4883 -1.4153 -0.7972 38166TIP3 H271073 7.751 7.539 9.437 2.8491 0.4201 1.5446 38167TIP3 OH271074 3.776 0.924 9.180 -0.3295 -0.3604 -0.2310 38167TIP3 H171075 3.681 0.917 9.167 -0.5071 -0.7551 1.1361 38167TIP3 H271076 3.790 0.896 9.270 0.8483 1.7832 0.3248 38168TIP3 OH271077 11.506 8.570 2.528 -0.2924 -0.0581 -0.5513 38168TIP3 H171078 11.557 8.586 2.608 -1.2007 -1.6014 0.3910 38168TIP3 H271079 11.455 8.650 2.516 1.1328 0.8801 -0.6056 38169TIP3 OH271080 3.390 9.044 10.728 -0.0026 -0.3092 -0.1031 38169TIP3 H171081 3.306 9.036 10.684 0.1316 -0.5550 -0.3180 38169TIP3 H271082 3.435 8.962 10.709 -0.1132 -0.6088 0.8659 38170TIP3 OH271083 3.330 6.677 8.248 0.3478 -0.2853 -0.1568 38170TIP3 H171084 3.332 6.759 8.198 0.3668 -0.4720 -0.4629 38170TIP3 H271085 3.238 6.666 8.272 0.4588 0.2116 0.5273 38171TIP3 OH271086 10.002 6.983 3.000 0.0953 0.3229 -0.3152 38171TIP3 H171087 9.917 6.940 2.986 -0.3758 0.3636 1.9061 38171TIP3 H271088 10.065 6.928 2.954 -1.0679 -0.0201 -1.5521 38172TIP3 OH271089 8.188 7.165 9.445 0.3411 0.5629 0.2001 38172TIP3 H171090 8.171 7.126 9.359 -1.7532 1.2812 0.2272 38172TIP3 H271091 8.252 7.107 9.486 0.3053 -0.5854 -1.2899 38173TIP3 OH271092 7.153 3.427 3.112 0.5303 -0.7853 -0.0609 38173TIP3 H171093 7.123 3.515 3.136 -1.2681 -1.3165 -0.2350 38173TIP3 H271094 7.247 3.428 3.132 0.1470 0.4720 2.0379 38174TIP3 OH271095 7.961 11.723 11.433 -0.4925 -0.3582 0.3377 38174TIP3 H171096 8.018 11.677 11.372 1.0075 0.4761 1.0672 38174TIP3 H271097 7.986 11.690 11.519 -0.8769 0.2682 0.6950 38175TIP3 OH271098 0.553 5.482 12.545 -0.1620 -0.1213 0.1638 38175TIP3 H171099 0.569 5.390 12.525 -1.5662 -0.6295 1.1800 38175TIP3 H271100 0.459 5.495 12.529 -0.2266 0.8188 1.1157 38176TIP3 OH271101 8.079 1.805 4.493 0.0982 0.1701 0.4899 38176TIP3 H171102 8.166 1.772 4.512 -0.7466 -1.0893 2.4769 38176TIP3 H271103 8.087 1.900 4.502 0.9292 -0.0292 2.4133 38177TIP3 OH271104 2.223 1.679 12.407 0.5036 -0.1229 -0.3156 38177TIP3 H171105 2.203 1.726 12.487 0.7839 -0.0680 -0.2756 38177TIP3 H271106 2.140 1.676 12.359 0.6992 1.2890 -0.7770 38178TIP3 OH271107 11.586 6.478 11.743 0.1099 0.6061 0.2803 38178TIP3 H171108 11.559 6.386 11.748 1.0072 -0.0278 -3.3779 38178TIP3 H271109 11.670 6.481 11.789 0.0025 -0.3814 0.5709 38179TIP3 OH271110 1.859 2.379 12.760 -0.2921 -0.0596 -0.2157 38179TIP3 H171111 1.791 2.367 12.693 -0.7529 -2.1123 0.5371 38179TIP3 H271112 1.925 2.434 12.718 -0.7502 -0.9492 -2.2290 38180TIP3 OH271113 1.176 10.371 8.474 -0.6558 0.5644 -0.1983 38180TIP3 H171114 1.126 10.440 8.518 0.4925 0.3097 1.6183 38180TIP3 H271115 1.110 10.317 8.430 -1.9399 0.6806 1.4817 38181TIP3 OH271116 10.499 6.517 5.303 -0.2506 -0.4625 0.1535 38181TIP3 H171117 10.537 6.604 5.288 -0.0360 -0.3831 1.1399 38181TIP3 H271118 10.416 6.519 5.255 -1.1772 0.9728 1.7303 38182TIP3 OH271119 5.404 7.741 10.049 0.4016 -0.3256 0.4785 38182TIP3 H171120 5.371 7.657 10.017 -1.6028 0.0302 1.4629 38182TIP3 H271121 5.421 7.791 9.969 -1.4533 -0.5838 -0.1437 38183TIP3 OH271122 9.596 2.141 12.279 -0.2850 0.1098 0.1605 38183TIP3 H171123 9.601 2.145 12.184 -0.8551 -0.1894 0.1151 38183TIP3 H271124 9.652 2.213 12.309 -1.4665 1.3245 -0.4380 38184TIP3 OH271125 1.797 9.044 11.142 0.7439 -0.0759 0.2994 38184TIP3 H171126 1.756 8.961 11.170 -1.8953 0.8281 -0.5487 38184TIP3 H271127 1.857 9.018 11.072 -0.9816 -1.2083 -0.8483 38185TIP3 OH271128 5.465 6.816 3.359 -0.5652 -0.1191 -0.1457 38185TIP3 H171129 5.517 6.738 3.375 -0.6531 -0.1176 0.1418 38185TIP3 H271130 5.442 6.849 3.446 0.6862 1.0508 -0.2294 38186TIP3 OH271131 7.253 9.604 9.343 -0.3790 -0.3656 -0.2488 38186TIP3 H171132 7.174 9.580 9.294 0.0781 0.3159 -1.3317 38186TIP3 H271133 7.269 9.695 9.320 0.7915 -0.5302 -0.1147 38187TIP3 OH271134 4.333 7.299 10.729 0.3707 0.2753 -0.7688 38187TIP3 H171135 4.396 7.248 10.780 -0.2665 0.4064 0.1746 38187TIP3 H271136 4.349 7.273 10.639 -1.0084 -2.8708 -0.2344 38188TIP3 OH271137 4.979 9.732 4.677 0.2801 0.3068 0.4811 38188TIP3 H171138 5.074 9.742 4.669 0.2439 0.1132 -0.2416 38188TIP3 H271139 4.960 9.647 4.636 -0.1656 0.1745 0.9436 38189TIP3 OH271140 3.374 3.109 11.818 -0.1194 0.6005 -0.2201 38189TIP3 H171141 3.364 3.108 11.913 0.2384 -0.4516 -0.1800 38189TIP3 H271142 3.285 3.120 11.785 -0.3253 0.3207 0.2283 38190TIP3 OH271143 1.579 5.078 2.856 0.0585 0.6458 0.5086 38190TIP3 H171144 1.577 5.116 2.943 0.5982 -0.7650 1.1606 38190TIP3 H271145 1.487 5.077 2.828 -0.0215 1.8857 0.6889 38191TIP3 OH271146 3.210 4.060 11.829 -0.0406 -0.7228 0.0422 38191TIP3 H171147 3.279 4.017 11.779 -1.3712 -0.4307 -2.1639 38191TIP3 H271148 3.240 4.151 11.837 -0.0635 -0.6374 -0.7593 38192TIP3 OH271149 1.019 3.540 4.225 -0.9351 0.1259 -0.2166 38192TIP3 H171150 1.062 3.622 4.248 -2.8330 1.7713 -2.1930 38192TIP3 H271151 0.971 3.515 4.305 -0.0681 0.7266 0.5049 38193TIP3 OH271152 7.944 10.285 0.782 0.5957 -0.7246 -0.2648 38193TIP3 H171153 7.906 10.224 0.845 -1.6695 1.0547 0.2382 38193TIP3 H271154 7.932 10.243 0.697 -0.3370 -1.2590 0.1190 38194TIP3 OH271155 4.478 1.287 4.658 0.2532 0.2514 0.3545 38194TIP3 H171156 4.396 1.321 4.623 0.8717 0.9030 -0.5238 38194TIP3 H271157 4.459 1.196 4.681 -0.0368 -0.4952 -2.4537 38195TIP3 OH271158 10.049 2.481 12.675 0.5265 0.1959 -0.0825 38195TIP3 H171159 10.027 2.514 12.762 1.0385 -1.8651 0.8782 38195TIP3 H271160 10.140 2.453 12.682 0.1920 -1.1537 -0.9062 38196TIP3 OH271161 0.945 8.644 2.389 -0.3446 -0.2703 -0.4632 38196TIP3 H171162 1.010 8.618 2.455 -1.6725 -0.5948 0.7748 38196TIP3 H271163 0.978 8.608 2.307 0.5273 -1.3033 0.3141 38197TIP3 OH271164 3.458 3.915 12.504 -0.1147 -0.5109 0.3447 38197TIP3 H171165 3.403 3.837 12.515 -0.8163 0.0312 0.7875 38197TIP3 H271166 3.426 3.956 12.424 1.2003 -1.4127 -0.6812 38198TIP3 OH271167 11.188 4.397 9.659 0.0553 0.3990 0.3041 38198TIP3 H171168 11.232 4.340 9.596 -1.1437 -1.6687 1.2282 38198TIP3 H271169 11.198 4.353 9.743 0.1175 2.2037 1.3037 38199TIP3 OH271170 10.181 7.936 9.185 0.0826 -0.0914 -0.0835 38199TIP3 H171171 10.183 7.933 9.281 -0.9039 -1.4327 -0.0848 38199TIP3 H271172 10.097 7.978 9.164 -0.9790 -2.1942 -0.3320 38200TIP3 OH271173 5.708 11.807 11.139 0.5606 0.6478 -0.2618 38200TIP3 H171174 5.658 11.727 11.153 1.1784 0.0147 -1.5546 38200TIP3 H271175 5.656 11.876 11.181 0.1446 -0.4513 1.0847 38201TIP3 OH271176 11.734 3.127 5.047 -0.9289 0.3769 0.3856 38201TIP3 H171177 11.791 3.080 5.108 -1.4020 -2.0972 -0.9474 38201TIP3 H271178 11.792 3.157 4.978 -0.8364 0.5085 0.5182 38202TIP3 OH271179 10.327 1.328 0.278 0.3224 -0.4767 -0.5255 38202TIP3 H171180 10.384 1.308 0.352 -0.7206 -1.8955 -0.0821 38202TIP3 H271181 10.337 1.423 0.265 -0.1307 -0.0254 1.9870 38203TIP3 OH271182 9.346 4.743 2.510 -0.2192 -0.4663 0.2004 38203TIP3 H171183 9.437 4.734 2.538 -0.9390 -2.1876 2.2740 38203TIP3 H271184 9.350 4.796 2.430 2.5682 -0.4513 0.2664 38204TIP3 OH271185 3.780 6.543 9.676 0.5423 -0.0967 0.2012 38204TIP3 H171186 3.856 6.591 9.644 -0.4555 0.6216 -1.2229 38204TIP3 H271187 3.762 6.581 9.762 1.2156 0.3958 0.1270 38205TIP3 OH271188 6.835 0.534 11.159 -0.1788 0.1598 0.3217 38205TIP3 H171189 6.786 0.595 11.104 -1.9161 -0.2703 1.3294 38205TIP3 H271190 6.832 0.451 11.111 -0.9193 0.0039 0.6316 38206TIP3 OH271191 8.531 11.329 3.861 0.2655 0.2448 0.0654 38206TIP3 H171192 8.468 11.375 3.916 0.6123 0.9667 -0.1334 38206TIP3 H271193 8.556 11.252 3.912 0.2402 0.6670 0.7306 38207TIP3 OH271194 4.027 2.065 9.028 -0.0226 0.6593 -0.0734 38207TIP3 H171195 4.052 2.141 8.974 -1.5717 1.3091 0.0618 38207TIP3 H271196 3.948 2.031 8.985 -0.7424 0.6187 1.2373 38208TIP3 OH271197 5.385 10.162 10.020 0.1583 0.3234 -0.3148 38208TIP3 H171198 5.474 10.194 10.008 0.1071 0.3723 -0.5586 38208TIP3 H271199 5.329 10.238 10.002 0.1227 0.8318 1.6739 38209TIP3 OH271200 4.923 3.068 8.903 0.1101 1.0755 -0.2060 38209TIP3 H171201 4.908 3.160 8.880 -2.6712 0.6699 -0.4141 38209TIP3 H271202 4.837 3.027 8.893 1.6512 -2.0458 -2.2155 38210TIP3 OH271203 0.505 11.307 12.195 -1.1907 -0.3156 -0.2551 38210TIP3 H171204 0.460 11.239 12.144 -0.5102 1.1401 -2.9717 38210TIP3 H271205 0.593 11.272 12.210 -1.4799 -0.8686 0.1636 38211TIP3 OH271206 11.759 4.678 0.917 0.4303 -0.2299 -0.3627 38211TIP3 H171207 11.704 4.695 0.994 -0.2666 -1.2014 -0.6374 38211TIP3 H271208 11.707 4.708 0.843 1.5360 1.7274 -0.4150 38212TIP3 OH271209 9.425 4.664 12.895 0.0103 -0.4615 -0.0332 38212TIP3 H171210 9.442 4.576 12.928 -0.2649 -0.6992 -0.5062 38212TIP3 H271211 9.379 4.650 12.812 1.0098 0.1050 -0.7127 38213TIP3 OH271212 3.122 11.786 11.096 0.5808 0.2156 -0.5270 38213TIP3 H171213 3.106 11.694 11.072 -1.6792 1.1714 -3.1166 38213TIP3 H271214 3.187 11.816 11.032 1.0750 0.5503 0.1154 38214TIP3 OH271215 6.850 4.104 11.259 0.1264 0.4775 0.5071 38214TIP3 H171216 6.783 4.132 11.321 -1.5575 0.4830 -1.2136 38214TIP3 H271217 6.899 4.183 11.240 -1.4709 1.2622 -0.6101 38215TIP3 OH271218 1.241 4.077 9.130 -0.2668 -0.1678 0.1219 38215TIP3 H171219 1.324 4.106 9.092 0.2926 -3.2509 -1.4010 38215TIP3 H271220 1.207 4.013 9.066 -2.9462 -0.3114 1.5400 38216TIP3 OH271221 1.126 6.390 11.041 0.2237 -0.3425 0.0788 38216TIP3 H171222 1.148 6.297 11.037 1.1098 -0.1117 -0.8294 38216TIP3 H271223 1.038 6.396 11.003 0.2833 -0.7801 -0.1359 38217TIP3 OH271224 1.310 4.821 0.112 -0.0389 -0.3873 -0.1139 38217TIP3 H171225 1.350 4.907 0.103 -0.8254 -0.2477 -3.2351 38217TIP3 H271226 1.229 4.826 0.062 -1.4177 -2.2238 1.7439 38218TIP3 OH271227 2.428 8.429 3.403 -0.5659 0.0572 0.9889 38218TIP3 H171228 2.377 8.377 3.466 -3.3900 0.2896 -0.9297 38218TIP3 H271229 2.461 8.365 3.341 -1.6339 0.2280 0.2209 38219TIP3 OH271230 3.755 1.005 2.856 -0.6158 -0.0700 0.3086 38219TIP3 H171231 3.782 1.037 2.943 -1.2700 -0.2842 0.5952 38219TIP3 H271232 3.837 0.979 2.814 -0.3462 -0.5498 1.1001 38220TIP3 OH271233 7.421 2.079 3.516 0.5094 -0.0775 -0.3421 38220TIP3 H171234 7.488 2.044 3.573 1.7536 1.8605 -0.5226 38220TIP3 H271235 7.341 2.076 3.568 0.7889 -1.9621 0.0471 38221TIP3 OH271236 10.251 10.542 10.414 0.1952 -0.1190 -0.1673 38221TIP3 H171237 10.174 10.517 10.365 1.6120 -1.2664 -1.9345 38221TIP3 H271238 10.291 10.460 10.441 1.2664 0.4200 -0.0475 38222TIP3 OH271239 5.377 1.116 10.366 -0.0792 0.4236 0.6054 38222TIP3 H171240 5.288 1.082 10.366 0.1620 -0.5419 3.8155 38222TIP3 H271241 5.431 1.040 10.343 0.0254 0.4355 0.8075 38223TIP3 OH271242 8.898 9.393 12.589 -0.1763 0.7410 -0.1337 38223TIP3 H171243 8.983 9.386 12.545 -0.4127 -3.0738 -0.3399 38223TIP3 H271244 8.920 9.393 12.682 0.0938 0.3456 -0.1919 38224TIP3 OH271245 3.648 8.066 9.061 -0.3800 -0.0707 -0.2956 38224TIP3 H171246 3.600 8.118 9.125 -0.6209 0.0745 -0.5941 38224TIP3 H271247 3.628 8.107 8.977 -1.9436 -1.6201 -0.7476 38225TIP3 OH271248 3.735 8.626 10.461 0.1176 -0.1103 -0.1909 38225TIP3 H171249 3.772 8.707 10.426 -0.0022 0.1002 0.1578 38225TIP3 H271250 3.785 8.609 10.542 1.1435 -1.1928 -1.0165 38226TIP3 OH271251 8.232 8.166 3.847 -0.2680 0.3882 0.4705 38226TIP3 H171252 8.154 8.221 3.840 -1.3379 -1.0743 0.5070 38226TIP3 H271253 8.217 8.114 3.925 0.6709 -0.0416 0.3723 38227TIP3 OH271254 0.284 8.019 9.457 0.4530 -0.2364 -0.3267 38227TIP3 H171255 0.373 8.053 9.472 0.6833 -0.6700 -0.6830 38227TIP3 H271256 0.258 8.058 9.373 -0.8156 2.1546 1.0600 38228TIP3 OH271257 8.923 5.022 12.911 -0.0801 -0.7294 0.3611 38228TIP3 H171258 8.923 5.047 12.818 0.4399 -1.3942 0.1690 38228TIP3 H271259 9.006 5.056 12.945 0.9356 -2.6478 -0.0577 38229TIP3 OH271260 5.723 6.935 10.042 -0.0777 -0.4667 0.2125 38229TIP3 H171261 5.692 6.998 9.978 1.0882 -0.3157 -0.2304 38229TIP3 H271262 5.740 6.855 9.992 1.3526 -0.1892 0.1951 38230TIP3 OH271263 11.475 9.708 2.024 0.1875 -0.3350 0.1024 38230TIP3 H171264 11.406 9.730 1.963 1.0641 0.7522 -0.5378 38230TIP3 H271265 11.475 9.612 2.027 -0.3888 -0.3864 -1.0065 38231TIP3 OH271266 11.237 0.652 1.714 -0.2902 0.0864 0.1199 38231TIP3 H171267 11.156 0.702 1.716 -0.3687 -0.0370 -0.0134 38231TIP3 H271268 11.306 0.717 1.701 -0.2585 0.3326 1.4030 38232TIP3 OH271269 11.041 9.118 2.890 -0.0734 0.2827 -0.0814 38232TIP3 H171270 10.998 9.175 2.826 0.5863 1.1668 0.2423 38232TIP3 H271271 10.969 9.073 2.935 -0.6782 1.7392 0.4613 38233TIP3 OH271272 11.833 3.679 2.890 0.1481 0.3391 0.3312 38233TIP3 H171273 11.772 3.614 2.926 0.2008 0.2430 0.2474 38233TIP3 H271274 11.835 3.661 2.796 -1.8772 2.1387 -0.1362 38234TIP3 OH271275 0.871 11.706 11.612 -0.3619 -0.1136 -0.6950 38234TIP3 H171276 0.821 11.633 11.577 -0.3692 -0.6636 0.4034 38234TIP3 H271277 0.856 11.778 11.551 -2.9808 -0.0735 -0.1175 38235TIP3 OH271278 10.958 10.615 11.170 0.0896 0.7267 -0.5267 38235TIP3 H171279 10.950 10.520 11.159 2.4886 0.5754 -1.4439 38235TIP3 H271280 10.908 10.652 11.097 2.0915 0.0341 -2.3436 38236TIP3 OH271281 10.423 5.870 1.001 -0.1080 0.1637 -0.3502 38236TIP3 H171282 10.345 5.870 1.055 -1.5504 0.5439 -2.3290 38236TIP3 H271283 10.466 5.954 1.021 -0.1200 -0.0906 0.8119 38237TIP3 OH271284 0.059 6.099 2.285 -0.1920 -0.0969 0.3611 38237TIP3 H171285 0.030 6.127 2.198 0.6783 0.6172 0.2787 38237TIP3 H271286 0.119 6.026 2.268 1.4400 1.2124 0.1809 38238TIP3 OH271287 7.477 2.230 10.653 -0.1098 -0.5979 -0.0443 38238TIP3 H171288 7.425 2.306 10.680 0.8082 -0.0176 0.1224 38238TIP3 H271289 7.561 2.267 10.624 1.0868 -1.6524 1.8745 38239TIP3 OH271290 4.875 5.427 12.820 -0.2249 0.0985 -0.4518 38239TIP3 H171291 4.932 5.461 12.750 -0.6450 -0.7337 -1.2074 38239TIP3 H271292 4.786 5.446 12.790 -0.4305 3.0268 1.5334 38240TIP3 OH271293 9.337 6.137 11.623 -0.1816 0.3576 0.0474 38240TIP3 H171294 9.423 6.098 11.637 0.8590 2.3680 -0.3767 38240TIP3 H271295 9.279 6.062 11.605 1.0917 -1.1788 1.9352 38241TIP3 OH271296 7.139 2.961 10.293 -0.3481 -0.0099 0.1933 38241TIP3 H171297 7.049 2.940 10.267 -0.3755 1.5254 -1.1221 38241TIP3 H271298 7.193 2.928 10.220 -0.1338 1.5359 -0.3937 38242TIP3 OH271299 2.450 10.845 4.350 0.2201 0.0656 0.1995 38242TIP3 H171300 2.374 10.820 4.403 0.5483 -1.5466 -0.0135 38242TIP3 H271301 2.434 10.936 4.325 -1.9555 -0.4125 -0.3670 38243TIP3 OH271302 6.660 6.729 10.132 0.2604 -0.4744 -0.0217 38243TIP3 H171303 6.650 6.733 10.036 -0.2373 -1.1705 -0.0114 38243TIP3 H271304 6.572 6.747 10.165 0.0987 -1.6588 0.2515 38244TIP3 OH271305 10.964 8.831 9.871 0.0583 0.0644 0.3159 38244TIP3 H171306 11.025 8.769 9.832 0.0589 2.4462 -4.0783 38244TIP3 H271307 11.019 8.897 9.912 0.3253 0.3967 -0.5651 38245TIP3 OH271308 8.668 10.929 1.154 -0.4170 -0.1759 -0.1311 38245TIP3 H171309 8.576 10.956 1.152 0.2750 2.3829 -0.3788 38245TIP3 H271310 8.717 11.011 1.151 1.9192 -1.5149 -2.0296 38246TIP3 OH271311 2.271 2.115 12.604 0.1710 -0.2371 -0.1126 38246TIP3 H171312 2.321 2.045 12.562 -0.5496 0.0373 -1.4740 38246TIP3 H271313 2.316 2.130 12.687 2.4906 0.1531 -1.3697 38247TIP3 OH271314 10.457 2.906 12.223 -1.0502 -0.6007 -0.1534 38247TIP3 H171315 10.534 2.954 12.253 -0.8497 -0.8091 -0.3245 38247TIP3 H271316 10.383 2.956 12.256 -0.8462 -1.7760 2.2871 38248TIP3 OH271317 4.185 2.236 2.419 0.3599 0.2269 0.3846 38248TIP3 H171318 4.270 2.224 2.460 0.5625 -2.6212 -0.6035 38248TIP3 H271319 4.146 2.148 2.419 -0.3280 0.3136 -3.8444 38249TIP3 OH271320 0.896 5.141 1.639 0.2129 0.6560 0.0068 38249TIP3 H171321 0.891 5.235 1.653 0.4371 0.6590 0.0792 38249TIP3 H271322 0.949 5.131 1.559 -0.8231 0.6319 -0.6906 38250TIP3 OH271323 10.538 2.088 4.350 0.4032 -0.0224 -0.5234 38250TIP3 H171324 10.498 2.174 4.343 -0.0266 -0.2827 -1.6024 38250TIP3 H271325 10.542 2.070 4.444 -1.2401 0.3830 -0.3479 38251TIP3 OH271326 3.662 6.293 10.962 0.4938 -0.1209 -0.4988 38251TIP3 H171327 3.747 6.265 10.995 0.8440 0.4347 -0.9196 38251TIP3 H271328 3.678 6.378 10.920 -0.5781 0.8208 0.9053 38252TIP3 OH271329 1.452 3.729 8.176 -0.6459 -0.0678 -0.1127 38252TIP3 H171330 1.448 3.653 8.118 -0.0975 1.1769 -1.8796 38252TIP3 H271331 1.531 3.716 8.228 -0.8785 -0.9819 0.0131 38253TIP3 OH271332 10.590 9.969 0.103 0.1636 -0.0475 0.2176 38253TIP3 H171333 10.680 9.938 0.103 0.8538 1.5354 -2.7778 38253TIP3 H271334 10.537 9.892 0.083 1.1751 -0.5212 -0.7459 38254TIP3 OH271335 3.345 2.406 1.239 0.0709 0.3506 -0.1929 38254TIP3 H171336 3.415 2.460 1.277 1.8227 -1.7286 -0.2776 38254TIP3 H271337 3.347 2.325 1.289 -0.3521 -0.8601 -2.0387 38255TIP3 OH271338 10.608 8.014 1.616 0.1469 0.3687 0.5027 38255TIP3 H171339 10.669 7.971 1.676 -0.9761 -1.0051 0.7318 38255TIP3 H271340 10.643 7.995 1.529 1.2703 1.5670 0.6620 38256TIP3 OH271341 11.280 2.847 5.155 0.1456 -0.2627 0.0206 38256TIP3 H171342 11.271 2.930 5.202 -1.3599 0.7252 -1.8771 38256TIP3 H271343 11.366 2.851 5.114 0.9652 -0.6072 1.6384 38257TIP3 OH271344 9.910 11.236 11.182 -0.0036 -0.3484 0.1953 38257TIP3 H171345 9.838 11.248 11.120 0.1973 -0.7608 -0.1215 38257TIP3 H271346 9.909 11.142 11.202 -1.0479 -0.0046 2.0210 38258TIP3 OH271347 6.379 4.175 10.509 -0.0072 -0.2127 -0.3680 38258TIP3 H171348 6.437 4.238 10.551 -0.5655 0.3735 -0.4676 38258TIP3 H271349 6.319 4.148 10.578 1.0826 -1.7289 0.0680 38259TIP3 OH271350 5.281 7.330 4.547 -0.1724 -0.1975 -0.1057 38259TIP3 H171351 5.237 7.265 4.602 1.2579 0.2864 1.7306 38259TIP3 H271352 5.366 7.289 4.526 -0.2304 0.1132 -0.9657 38260TIP3 OH271353 7.213 4.968 3.415 -0.1609 0.2368 0.2300 38260TIP3 H171354 7.196 4.876 3.437 -0.4249 0.1749 -0.2235 38260TIP3 H271355 7.275 4.965 3.343 -0.5645 0.4003 -0.1274 38261TIP3 OH271356 3.768 4.908 1.978 0.3303 0.5125 -0.6365 38261TIP3 H171357 3.715 4.982 2.006 0.0854 0.1616 -0.1603 38261TIP3 H271358 3.714 4.831 1.996 1.7938 -0.0487 1.9264 38262TIP3 OH271359 5.270 11.386 1.227 0.9179 -0.1680 -0.0531 38262TIP3 H171360 5.332 11.315 1.209 -0.2539 -1.1544 -0.3473 38262TIP3 H271361 5.231 11.364 1.311 1.1341 0.5828 0.2532 38263TIP3 OH271362 8.813 5.347 9.817 -0.5724 0.2399 -0.2176 38263TIP3 H171363 8.881 5.406 9.849 -0.8400 0.5775 -0.2699 38263TIP3 H271364 8.770 5.315 9.896 -0.3513 0.0221 -0.1841 38264TIP3 OH271365 1.543 10.708 1.729 0.2718 -0.6781 -0.0364 38264TIP3 H171366 1.629 10.668 1.719 -0.0304 -1.8436 1.6300 38264TIP3 H271367 1.525 10.747 1.643 4.0627 3.0024 0.4835 38265TIP3 OH271368 8.003 6.679 12.217 0.1809 -0.4029 0.5350 38265TIP3 H171369 7.908 6.691 12.215 0.4417 3.2044 1.3327 38265TIP3 H271370 8.018 6.617 12.288 -1.5744 1.4649 2.7327 38266TIP3 OH271371 0.415 8.291 1.457 0.0977 0.0698 -0.3488 38266TIP3 H171372 0.474 8.219 1.436 2.5620 1.8450 0.0092 38266TIP3 H271373 0.327 8.253 1.452 1.2931 -3.1005 0.5285 38267TIP3 OH271374 5.999 6.940 2.433 -0.2464 -0.4703 0.6831 38267TIP3 H171375 5.962 6.998 2.500 1.4923 0.2888 1.0524 38267TIP3 H271376 6.093 6.958 2.436 -0.1547 0.0256 -2.3766 38268TIP3 OH271377 9.599 3.618 4.833 -0.1124 -0.2373 0.5999 38268TIP3 H171378 9.540 3.660 4.895 0.9967 -0.3985 1.8080 38268TIP3 H271379 9.644 3.690 4.789 -1.8997 -0.0716 -1.1109 38269TIP3 OH271380 5.894 3.437 8.456 0.6845 0.0799 -0.3233 38269TIP3 H171381 5.883 3.530 8.477 0.2467 -0.2079 0.7717 38269TIP3 H271382 5.839 3.424 8.379 -0.6559 0.3580 0.5560 38270TIP3 OH271383 3.022 9.203 0.573 -0.6585 -0.1819 -0.1293 38270TIP3 H171384 3.047 9.145 0.501 1.5228 -1.4240 1.4831 38270TIP3 H271385 3.078 9.280 0.563 0.3428 -0.7781 0.7251 38271TIP3 OH271386 10.858 4.187 9.011 -0.6821 -0.6707 -0.1403 38271TIP3 H171387 10.849 4.126 9.084 0.5722 -0.5991 0.0827 38271TIP3 H271388 10.839 4.133 8.934 -0.4966 -1.1254 0.1234 38272TIP3 OH271389 11.217 10.030 3.318 0.2814 -0.2288 -0.2382 38272TIP3 H171390 11.274 9.998 3.248 1.4844 1.6761 -0.2066 38272TIP3 H271391 11.129 10.029 3.281 0.8375 0.2945 -1.6183 38273TIP3 OH271392 0.886 8.233 0.904 0.0920 -0.1810 -0.4212 38273TIP3 H171393 0.925 8.237 0.992 -0.6373 -0.8119 -0.0564 38273TIP3 H271394 0.833 8.312 0.898 0.0884 -0.1701 -0.2687 38274TIP3 OH271395 0.492 10.966 9.770 -0.2627 0.4614 -0.3417 38274TIP3 H171396 0.428 10.897 9.785 -0.5808 0.9835 0.8515 38274TIP3 H271397 0.463 11.008 9.688 -0.1781 -0.6683 -0.9669 38275TIP3 OH271398 7.192 0.387 11.528 -0.0100 0.0477 0.0461 38275TIP3 H171399 7.263 0.394 11.465 -1.4790 0.7591 -1.6150 38275TIP3 H271400 7.125 0.336 11.483 -0.0534 -1.8432 2.0944 38276TIP3 OH271401 9.833 10.176 2.119 -0.8834 0.3701 -0.0602 38276TIP3 H171402 9.824 10.266 2.086 -1.8230 -0.4111 -2.1606 38276TIP3 H271403 9.752 10.133 2.091 0.4614 -1.6650 -1.0522 38277TIP3 OH271404 11.130 5.891 1.788 -0.3066 0.0180 -0.0973 38277TIP3 H171405 11.078 5.921 1.862 0.6520 -0.3491 0.7556 38277TIP3 H271406 11.193 5.830 1.827 -0.3117 -0.8143 -1.3400 38278TIP3 OH271407 4.309 4.561 4.250 0.7071 0.3784 0.1328 38278TIP3 H171408 4.222 4.541 4.215 0.5035 1.5537 -0.0766 38278TIP3 H271409 4.292 4.613 4.328 1.2170 0.8375 -0.0539 38279TIP3 OH271410 9.800 4.505 10.842 -0.3539 -0.3144 -0.2631 38279TIP3 H171411 9.892 4.503 10.868 0.1933 -0.1815 -2.0463 38279TIP3 H271412 9.751 4.503 10.925 1.2330 -0.7644 0.7001 38280TIP3 OH271413 5.499 8.075 8.610 0.2452 -0.9168 0.0185 38280TIP3 H171414 5.445 8.112 8.540 0.1781 -2.9281 -1.0469 38280TIP3 H271415 5.465 7.986 8.622 2.1110 -1.5894 0.6341 38281TIP3 OH271416 4.082 4.306 1.863 0.2701 0.3833 0.5793 38281TIP3 H171417 4.146 4.235 1.852 0.7842 0.7938 0.9182 38281TIP3 H271418 4.042 4.314 1.776 -0.9622 -1.4179 0.9376 38282TIP3 OH271419 2.221 3.137 0.583 -0.0773 -0.1774 0.6432 38282TIP3 H171420 2.165 3.153 0.506 0.3839 -0.6104 0.2076 38282TIP3 H271421 2.291 3.203 0.575 -0.7902 0.7106 1.4730 38283TIP3 OH271422 10.423 6.174 9.225 -0.0617 0.5190 -0.7242 38283TIP3 H171423 10.454 6.120 9.153 0.6720 -0.7901 0.5405 38283TIP3 H271424 10.479 6.152 9.299 -3.0190 -0.9287 1.2911 38284TIP3 OH271425 7.288 1.210 1.228 0.6488 -0.0527 -0.0298 38284TIP3 H171426 7.371 1.232 1.271 0.4535 -1.6229 1.2318 38284TIP3 H271427 7.249 1.295 1.207 1.7333 0.7374 1.0142 38285TIP3 OH271428 9.086 8.145 2.583 0.3918 -0.0349 -0.7065 38285TIP3 H171429 9.137 8.137 2.503 1.1795 0.4111 -0.2575 38285TIP3 H271430 9.056 8.236 2.584 0.5501 0.0170 -0.4029 38286TIP3 OH271431 8.765 0.783 1.025 0.0053 0.3433 -0.3720 38286TIP3 H171432 8.728 0.843 1.090 1.3432 0.7195 0.0782 38286TIP3 H271433 8.750 0.826 0.941 -0.4530 0.5407 -0.1946 38287TIP3 OH271434 0.969 0.312 10.274 0.7075 -0.2533 0.1097 38287TIP3 H171435 0.971 0.273 10.187 1.8276 -1.2225 0.5443 38287TIP3 H271436 1.011 0.398 10.263 -0.1881 0.1099 -0.5135 38288TIP3 OH271437 7.430 10.305 10.890 -0.2065 0.0805 -0.3115 38288TIP3 H171438 7.404 10.282 10.979 -1.0538 -0.7687 -0.7518 38288TIP3 H271439 7.450 10.398 10.894 -0.7365 0.1687 0.6586 38289TIP3 OH271440 0.146 10.863 0.757 0.1507 -0.1460 0.6945 38289TIP3 H171441 0.166 10.796 0.691 0.5382 0.9782 -0.3724 38289TIP3 H271442 0.173 10.824 0.840 0.8115 -1.1308 0.0366 38290TIP3 OH271443 9.740 10.654 0.991 0.0604 -0.5611 -0.0257 38290TIP3 H171444 9.674 10.645 1.060 -0.3534 -0.4748 -0.4052 38290TIP3 H271445 9.700 10.714 0.927 0.7306 -0.0576 0.0135 38291TIP3 OH271446 11.374 5.256 4.132 -0.4049 0.0991 0.5198 38291TIP3 H171447 11.363 5.275 4.225 -0.0905 -0.3088 0.6485 38291TIP3 H271448 11.362 5.161 4.126 -0.1935 0.0924 0.1813 38292TIP3 OH271449 7.856 2.192 9.530 -0.2213 0.1036 0.1176 38292TIP3 H171450 7.787 2.257 9.542 -0.4458 0.0504 -0.8464 38292TIP3 H271451 7.811 2.108 9.542 -0.2972 0.0740 -0.3594 38293TIP3 OH271452 5.548 0.923 2.656 0.3495 -0.4407 0.0938 38293TIP3 H171453 5.640 0.903 2.675 0.1057 0.7146 2.9736 38293TIP3 H271454 5.503 0.909 2.739 -1.7728 0.7550 -0.7856 38294TIP3 OH271455 6.811 9.577 3.129 -0.5419 -0.1976 0.4187 38294TIP3 H171456 6.904 9.553 3.133 -0.1189 1.0147 -0.9544 38294TIP3 H271457 6.811 9.672 3.120 -1.7625 -0.3356 -2.1325 38295TIP3 OH271458 5.141 9.468 10.300 0.2168 -0.3831 -0.1157 38295TIP3 H171459 5.119 9.526 10.373 0.7187 -0.9985 0.5385 38295TIP3 H271460 5.060 9.462 10.250 -0.8088 -1.6290 1.5738 38296TIP3 OH271461 0.493 2.642 8.750 -0.0909 0.0440 -0.0369 38296TIP3 H171462 0.525 2.559 8.784 -0.9243 -0.4523 -0.4245 38296TIP3 H271463 0.545 2.658 8.671 -0.1431 -0.2666 -0.1341 38297TIP3 OH271464 5.007 11.492 0.348 0.4300 0.3266 0.0388 38297TIP3 H171465 5.061 11.530 0.418 -1.4465 4.0625 -0.2722 38297TIP3 H271466 4.944 11.437 0.394 -0.0499 1.8094 1.2644 38298TIP3 OH271467 0.594 7.421 2.389 -0.2914 -0.1107 0.3059 38298TIP3 H171468 0.613 7.442 2.480 -0.2565 1.4493 -0.0412 38298TIP3 H271469 0.638 7.337 2.374 0.9042 0.3007 1.3343 38299TIP3 OH271470 8.606 2.753 9.587 -0.0036 -0.1069 -0.1579 38299TIP3 H171471 8.654 2.833 9.607 0.7973 -0.7302 0.4965 38299TIP3 H271472 8.630 2.732 9.497 -0.8550 0.8095 -0.6172 38300TIP3 OH271473 7.717 5.836 9.134 -0.8455 -0.3440 0.3638 38300TIP3 H171474 7.746 5.770 9.197 1.8244 0.2827 -0.0749 38300TIP3 H271475 7.774 5.912 9.152 -2.9908 1.4310 0.0651 38301TIP3 OH271476 8.939 10.255 3.911 0.0919 -0.2835 -0.1115 38301TIP3 H171477 8.971 10.169 3.882 -2.0056 -1.3714 0.6202 38301TIP3 H271478 8.849 10.239 3.939 -0.1344 2.0439 0.6871 38302TIP3 OH271479 6.538 4.904 2.175 -0.2058 -0.2912 -0.0302 38302TIP3 H171480 6.550 4.959 2.097 0.4948 2.8028 2.0791 38302TIP3 H271481 6.445 4.884 2.176 -0.5973 1.3164 -0.6650 38303TIP3 OH271482 4.389 10.305 11.620 0.6357 0.2016 -0.2623 38303TIP3 H171483 4.396 10.293 11.526 -2.1550 0.0098 -0.5059 38303TIP3 H271484 4.378 10.399 11.632 -0.1692 0.1063 -0.2304 38304TIP3 OH271485 4.705 8.753 5.014 -0.3648 -1.0489 -0.0089 38304TIP3 H171486 4.759 8.775 4.938 -0.6306 3.1836 0.7388 38304TIP3 H271487 4.618 8.787 4.992 -0.8443 -1.1919 1.5488 38305TIP3 OH271488 9.334 10.971 3.162 0.3193 -0.1319 0.1709 38305TIP3 H171489 9.372 10.907 3.222 -1.4202 -2.5222 -1.0981 38305TIP3 H271490 9.242 10.979 3.190 0.3678 1.4638 -0.0211 38306TIP3 OH271491 11.127 8.828 8.671 -0.0915 0.9898 -0.2968 38306TIP3 H171492 11.142 8.816 8.765 0.7778 1.4211 -0.3759 38306TIP3 H271493 11.076 8.908 8.665 -1.5920 0.0959 -0.1017 38307TIP3 OH271494 9.562 3.229 1.885 -0.1385 -0.0504 0.3678 38307TIP3 H171495 9.658 3.223 1.894 -0.3416 -0.9665 2.5709 38307TIP3 H271496 9.532 3.258 1.971 -1.8914 -0.2134 -0.1618 38308TIP3 OH271497 3.867 11.893 11.424 -0.5397 0.2548 -0.4538 38308TIP3 H171498 3.877 11.814 11.372 0.1739 -0.4149 0.6453 38308TIP3 H271499 3.816 11.865 11.501 -2.7333 1.5081 -1.3696 38309TIP3 OH271500 0.592 10.539 3.327 0.2182 -0.0935 0.2848 38309TIP3 H171501 0.597 10.576 3.416 -1.4438 -1.3723 0.9729 38309TIP3 H271502 0.571 10.447 3.341 1.1023 -0.5920 -1.4478 38310TIP3 OH271503 3.038 6.366 2.913 -0.2788 -0.3311 0.0736 38310TIP3 H171504 3.031 6.332 2.824 0.4202 0.9864 -0.5118 38310TIP3 H271505 2.966 6.428 2.921 0.1485 0.1564 0.1453 38311TIP3 OH271506 10.216 8.531 2.057 0.5023 0.0802 0.5962 38311TIP3 H171507 10.263 8.450 2.041 0.9286 0.2571 0.9184 38311TIP3 H271508 10.272 8.580 2.117 -0.8084 -0.3582 2.2422 38312TIP3 OH271509 9.419 7.766 11.464 0.2810 -0.1170 0.3117 38312TIP3 H171510 9.476 7.837 11.436 0.0336 -0.1499 -0.3065 38312TIP3 H271511 9.452 7.689 11.417 -0.7084 0.0135 -0.6571 38313TIP3 OH271512 0.992 8.193 2.595 0.2743 -0.0795 0.5584 38313TIP3 H171513 0.925 8.240 2.546 -1.2987 -1.5765 1.1632 38313TIP3 H271514 0.970 8.209 2.687 1.0751 -0.1541 0.7707 38314TIP3 OH271515 2.897 8.581 1.631 0.3492 -0.0688 0.2870 38314TIP3 H171516 2.874 8.522 1.559 3.0117 -0.8502 -0.0179 38314TIP3 H271517 2.843 8.552 1.705 -0.6997 -0.7784 -0.7338 38315TIP3 OH271518 1.031 2.020 10.990 -0.4195 -0.0586 -0.2308 38315TIP3 H171519 1.036 1.932 11.028 -1.0184 -0.7574 -1.6630 38315TIP3 H271520 1.114 2.031 10.945 -0.0470 0.4267 0.5555 38316TIP3 OH271521 5.563 2.119 10.937 -0.2267 -0.2994 0.2665 38316TIP3 H171522 5.564 2.024 10.951 0.3153 -0.1781 1.1506 38316TIP3 H271523 5.647 2.149 10.970 -0.1804 0.4356 -0.4912 38317TIP3 OH271524 0.629 2.928 11.369 0.4536 -0.4071 0.5498 38317TIP3 H171525 0.652 2.961 11.282 0.8890 0.9237 1.1368 38317TIP3 H271526 0.564 2.991 11.402 0.2361 -0.9339 1.1522 38318TIP3 OH271527 8.025 4.452 8.530 0.1664 0.4278 0.2706 38318TIP3 H171528 7.999 4.369 8.490 1.4999 0.4409 -0.6796 38318TIP3 H271529 8.081 4.494 8.465 0.5891 1.4786 1.2696 38319TIP3 OH271530 5.175 7.342 3.567 0.3093 0.0055 0.0323 38319TIP3 H171531 5.143 7.402 3.635 0.7441 -1.4538 1.5644 38319TIP3 H271532 5.265 7.323 3.592 -0.1372 -2.0876 0.1727 38320TIP3 OH271533 9.737 2.268 0.538 0.0236 -0.5214 -0.5302 38320TIP3 H171534 9.710 2.345 0.487 -1.1841 -0.6239 -0.0829 38320TIP3 H271535 9.698 2.281 0.624 1.5302 -0.6594 0.2094 38321TIP3 OH271536 6.462 9.663 3.453 -0.3119 -0.6615 -0.3096 38321TIP3 H171537 6.445 9.652 3.546 0.5216 0.2718 -0.0309 38321TIP3 H271538 6.557 9.655 3.445 -0.2766 0.2153 -0.9307 38322TIP3 OH271539 4.013 7.937 12.113 -0.3364 0.1099 0.7409 38322TIP3 H171540 4.066 8.007 12.151 2.0924 -0.3097 -1.6348 38322TIP3 H271541 4.042 7.930 12.022 -1.8730 -2.6834 0.3324 38323TIP3 OH271542 9.890 7.947 4.099 -0.0278 -0.4078 0.3677 38323TIP3 H171543 9.968 7.894 4.111 -0.1185 0.1126 4.4167 38323TIP3 H271544 9.821 7.885 4.077 0.8252 -1.3202 0.2254 38324TIP3 OH271545 7.100 7.821 12.427 0.0049 0.3623 0.1049 38324TIP3 H171546 7.092 7.784 12.515 0.5468 0.8618 0.3687 38324TIP3 H271547 7.063 7.909 12.434 -1.3980 -0.1472 -0.5536 38325TIP3 OH271548 3.464 0.756 7.979 0.0920 0.6127 0.4546 38325TIP3 H171549 3.409 0.820 8.024 0.9226 1.5285 0.2277 38325TIP3 H271550 3.463 0.784 7.887 1.2029 0.8692 0.5063 38326TIP3 OH271551 1.019 2.580 1.064 0.4567 0.0768 -0.4410 38326TIP3 H171552 0.984 2.579 1.153 1.1396 -0.7311 -0.1614 38326TIP3 H271553 0.954 2.628 1.013 0.0126 0.4718 0.4732 38327TIP3 OH271554 5.693 3.793 4.199 -0.0931 0.0377 -0.1985 38327TIP3 H171555 5.653 3.880 4.193 -0.6287 -0.0292 1.7390 38327TIP3 H271556 5.707 3.780 4.293 -1.1983 -2.4757 -0.3145 38328TIP3 OH271557 4.091 0.161 12.313 -0.1448 -0.3806 0.4047 38328TIP3 H171558 4.123 0.212 12.388 -1.8613 1.7881 -0.2111 38328TIP3 H271559 4.163 0.162 12.250 0.8339 -1.1029 1.4807 38329TIP3 OH271560 0.245 1.051 3.533 0.5873 -0.6214 -0.7322 38329TIP3 H171561 0.185 0.994 3.582 2.3917 -1.2488 0.8313 38329TIP3 H271562 0.219 1.140 3.557 -0.7386 -0.8056 -1.3708 38330TIP3 OH271563 5.724 1.281 8.856 0.4845 0.0437 0.1395 38330TIP3 H171564 5.741 1.336 8.779 2.1366 0.7759 0.9597 38330TIP3 H271565 5.726 1.192 8.823 3.9163 0.1500 -0.3574 38331TIP3 OH271566 8.427 7.036 10.488 -0.3390 -0.1989 0.1039 38331TIP3 H171567 8.453 6.952 10.450 -1.3584 -0.8316 0.7594 38331TIP3 H271568 8.497 7.058 10.549 -0.0365 -0.5418 -0.1174 38332TIP3 OH271569 1.525 5.114 9.330 -0.1665 -0.2250 -0.1750 38332TIP3 H171570 1.499 5.206 9.322 -0.3617 -0.1285 1.3024 38332TIP3 H271571 1.446 5.064 9.311 -0.3436 -0.0424 0.0731 38333TIP3 OH271572 4.356 6.878 12.908 0.4243 0.4130 0.3620 38333TIP3 H171573 4.354 6.907 12.999 1.5288 -0.1281 0.5708 38333TIP3 H271574 4.264 6.865 12.885 0.1956 -2.6254 2.4285 38334TIP3 OH271575 2.278 9.609 3.531 -0.4323 0.4203 0.2308 38334TIP3 H171576 2.372 9.616 3.549 -0.3342 0.4148 -0.2620 38334TIP3 H271577 2.254 9.695 3.494 -0.0445 -0.4176 -2.1833 38335TIP3 OH271578 6.136 11.081 1.866 0.0332 -0.6250 0.8210 38335TIP3 H171579 6.116 11.174 1.868 2.1004 -0.0904 -0.2945 38335TIP3 H271580 6.109 11.048 1.951 -2.5836 0.5351 0.5346 38336TIP3 OH271581 5.657 9.995 8.491 0.7677 0.2690 0.0026 38336TIP3 H171582 5.712 10.074 8.485 -0.2732 1.2692 2.2205 38336TIP3 H271583 5.572 10.023 8.458 0.7842 -0.4055 -0.6341 38337TIP3 OH271584 7.035 11.415 10.382 -0.3027 0.5172 0.0730 38337TIP3 H171585 7.004 11.464 10.305 -0.2435 0.3801 -0.0391 38337TIP3 H271586 7.021 11.323 10.358 2.2033 0.3128 -0.8807 38338TIP3 OH271587 9.755 2.465 0.332 -0.0901 -0.5325 0.9089 38338TIP3 H171588 9.716 2.459 0.245 0.0002 0.3883 0.7938 38338TIP3 H271589 9.844 2.432 0.321 0.3140 0.6940 0.3773 38339TIP3 OH271590 8.761 7.645 12.915 0.2550 0.4042 0.5531 38339TIP3 H171591 8.836 7.651 12.856 -1.1760 1.3972 -1.2727 38339TIP3 H271592 8.741 7.551 12.920 1.6358 0.1144 1.1625 38340TIP3 OH271593 1.985 1.618 0.048 -0.2830 -0.1674 -0.0908 38340TIP3 H171594 1.977 1.713 0.055 1.0601 -0.0563 0.1872 38340TIP3 H271595 2.074 1.599 0.077 -0.5774 -1.5325 -0.0028 38341TIP3 OH271596 3.045 4.807 11.515 0.5785 0.0417 -0.1542 38341TIP3 H171597 3.082 4.825 11.429 1.6666 1.6968 0.6119 38341TIP3 H271598 3.059 4.888 11.565 -0.5505 -0.6682 1.3999 38342TIP3 OH271599 7.606 1.772 2.042 -0.2153 -0.6282 -0.5803 38342TIP3 H171600 7.544 1.839 2.074 -0.1559 -1.6356 1.9240 38342TIP3 H271601 7.599 1.776 1.947 0.6830 3.7809 -0.7011 38343TIP3 OH271602 11.840 11.580 3.159 0.4000 0.3108 -0.0661 38343TIP3 H171603 11.908 11.635 3.197 -1.2200 1.7760 0.8576 38343TIP3 H271604 11.873 11.491 3.170 1.1031 0.8016 2.6445 38344TIP3 OH271605 7.888 3.478 11.391 -0.6492 -0.1361 -0.3899 38344TIP3 H171606 7.909 3.478 11.298 1.9047 1.8776 0.0796 38344TIP3 H271607 7.850 3.564 11.407 0.7745 0.3158 0.7336 38345TIP3 OH271608 0.283 5.580 9.274 -0.3399 0.1753 -0.4762 38345TIP3 H171609 0.189 5.580 9.288 -0.2130 1.2918 0.5952 38345TIP3 H271610 0.320 5.594 9.361 0.8760 -1.5360 -0.6704 38346TIP3 OH271611 9.363 6.373 0.825 -0.1524 -0.3966 -0.1738 38346TIP3 H171612 9.281 6.412 0.795 -0.0503 -1.2500 -1.6101 38346TIP3 H271613 9.399 6.329 0.748 1.7075 0.0374 0.3947 38347TIP3 OH271614 1.686 1.509 1.151 0.0059 0.5833 0.0936 38347TIP3 H171615 1.693 1.602 1.170 -0.2148 0.8257 -0.9477 38347TIP3 H271616 1.622 1.503 1.080 -1.0730 -0.4927 1.0946 38348TIP3 OH271617 6.490 6.723 10.659 0.2133 -0.3690 0.0211 38348TIP3 H171618 6.492 6.770 10.742 2.9814 0.8662 -0.6054 38348TIP3 H271619 6.538 6.642 10.676 1.5852 0.2887 -0.4879 38349TIP3 OH271620 8.896 7.678 10.217 0.3069 -1.0251 -0.2018 38349TIP3 H171621 8.984 7.705 10.243 0.0131 0.9120 -1.0087 38349TIP3 H271622 8.844 7.687 10.297 0.2414 0.9349 -0.4061 38350TIP3 OH271623 0.372 8.962 10.655 -0.3919 0.1733 -0.1449 38350TIP3 H171624 0.406 8.967 10.745 0.0647 0.8785 -0.3517 38350TIP3 H271625 0.350 8.870 10.644 -0.0219 -0.0105 0.5392 38351TIP3 OH271626 2.293 1.300 12.030 0.4971 0.0734 -0.6871 38351TIP3 H171627 2.279 1.220 12.080 0.0440 -0.1927 -1.2364 38351TIP3 H271628 2.272 1.370 12.091 -3.7369 -0.2547 -1.4954 38352TIP3 OH271629 1.997 4.357 9.101 0.4529 -0.1793 0.0520 38352TIP3 H171630 2.014 4.308 9.021 0.6281 -0.2709 0.1452 38352TIP3 H271631 2.058 4.430 9.098 -0.8026 0.8750 -0.8063 38353TIP3 OH271632 11.547 1.719 2.261 0.3024 -0.0279 -0.0866 38353TIP3 H171633 11.452 1.729 2.262 0.2096 -0.3758 -1.6659 38353TIP3 H271634 11.578 1.797 2.215 0.8686 0.4994 1.1548 38354TIP3 OH271635 7.059 0.905 11.752 -0.2020 -0.4384 -0.1133 38354TIP3 H171636 7.061 0.999 11.767 0.0494 -0.5470 0.5612 38354TIP3 H271637 7.071 0.896 11.657 -0.5407 0.2120 -0.2249 38355TIP3 OH271638 2.300 9.611 4.300 -0.0069 -0.0185 0.2066 38355TIP3 H171639 2.223 9.653 4.338 1.1722 2.2763 0.2360 38355TIP3 H271640 2.342 9.567 4.374 -1.7086 -2.0646 0.0211 38356TIP3 OH271641 1.352 1.861 8.612 0.0052 -0.1685 0.3615 38356TIP3 H171642 1.315 1.930 8.667 0.7874 -0.2400 0.9923 38356TIP3 H271643 1.320 1.779 8.650 -1.6442 -0.1712 -0.9050 38357TIP3 OH271644 9.486 1.342 3.934 0.9615 -0.7207 0.3980 38357TIP3 H171645 9.563 1.301 3.972 1.3366 -1.5297 -1.1754 38357TIP3 H271646 9.412 1.308 3.986 1.5647 -0.5062 1.4364 38358TIP3 OH271647 9.737 6.049 11.066 -0.0534 -0.0534 -0.1864 38358TIP3 H171648 9.796 6.028 11.139 -0.1633 -0.2537 -0.1541 38358TIP3 H271649 9.740 6.144 11.060 1.5416 -0.1359 -1.2487 38359TIP3 OH271650 11.299 5.184 8.763 0.5205 0.4920 -0.0741 38359TIP3 H171651 11.314 5.229 8.679 -0.9469 -0.8169 -1.0856 38359TIP3 H271652 11.370 5.121 8.769 0.3007 0.1710 -0.6674 38360TIP3 OH271653 0.094 4.120 9.851 0.2824 0.3274 -0.8965 38360TIP3 H171654 0.077 4.168 9.770 1.0804 1.2340 -0.5443 38360TIP3 H271655 0.184 4.089 9.843 0.0183 -0.4964 -0.7976 38361TIP3 OH271656 0.287 5.099 0.438 -0.2552 -0.0367 -0.1733 38361TIP3 H171657 0.192 5.090 0.434 -0.3195 -0.4129 1.5821 38361TIP3 H271658 0.311 5.134 0.352 -1.8691 -0.7602 -0.9651 38362TIP3 OH271659 5.983 3.687 11.594 -0.5991 -0.0737 -0.0941 38362TIP3 H171660 6.046 3.683 11.521 -0.1187 -2.3494 0.3866 38362TIP3 H271661 6.019 3.755 11.651 0.0612 0.4011 -1.0301 38363TIP3 OH271662 10.671 9.978 12.250 -0.0112 0.5194 0.0647 38363TIP3 H171663 10.581 10.010 12.245 0.1474 1.0829 0.5892 38363TIP3 H271664 10.719 10.050 12.293 0.6711 0.1992 -0.1534 38364TIP3 OH271665 6.485 10.638 12.920 0.4823 -0.2063 -0.0433 38364TIP3 H171666 6.454 10.725 12.895 -2.1428 -0.9277 0.3823 38364TIP3 H271667 6.563 10.655 12.973 -0.6142 1.9869 1.0335 38365TIP3 OH271668 4.777 6.084 3.109 0.0713 -0.5227 0.2817 38365TIP3 H171669 4.862 6.059 3.073 -1.0501 -2.8082 -1.0233 38365TIP3 H271670 4.794 6.098 3.202 1.7624 -1.6478 0.1927 38366TIP3 OH271671 4.318 2.681 11.886 0.4714 0.0932 0.1072 38366TIP3 H171672 4.298 2.718 11.799 -1.3366 -0.5356 0.2035 38366TIP3 H271673 4.413 2.678 11.890 0.6039 1.1388 -1.4305 38367TIP3 OH271674 8.931 9.272 12.086 -0.3845 1.0165 0.0792 38367TIP3 H171675 8.988 9.199 12.113 0.7298 1.4955 -0.8984 38367TIP3 H271676 8.857 9.230 12.043 0.6166 0.4515 -1.1650 38368TIP3 OH271677 2.682 2.097 2.255 0.1955 0.2502 -0.3432 38368TIP3 H171678 2.698 2.094 2.161 0.6493 0.8659 -0.2945 38368TIP3 H271679 2.661 2.189 2.273 1.0141 0.3343 0.2841 38369TIP3 OH271680 4.388 7.118 4.321 -0.0710 0.1746 -0.2532 38369TIP3 H171681 4.436 7.037 4.307 1.5098 0.6604 1.8245 38369TIP3 H271682 4.302 7.090 4.354 -0.0557 -0.6564 -0.8995 38370TIP3 OH271683 9.392 5.453 9.620 0.1071 -0.0225 -0.2267 38370TIP3 H171684 9.431 5.539 9.608 -0.3097 0.6398 2.4918 38370TIP3 H271685 9.460 5.401 9.663 -0.6379 -0.0407 0.9984 38371TIP3 OH271686 1.553 9.834 12.232 0.3095 0.5136 -0.1347 38371TIP3 H171687 1.490 9.891 12.276 0.6981 0.6780 0.2164 38371TIP3 H271688 1.634 9.886 12.230 0.3454 0.4346 -0.8775 38372TIP3 OH271689 0.044 6.564 12.464 -0.1577 -0.2509 -0.3157 38372TIP3 H171690 0.016 6.523 12.546 0.0059 0.0717 -0.0976 38372TIP3 H271691 -0.023 6.538 12.401 -0.5076 -0.1594 0.0138 38373TIP3 OH271692 6.006 6.203 12.651 0.2522 0.0619 0.0738 38373TIP3 H171693 5.964 6.146 12.715 -3.1815 0.3764 -1.6398 38373TIP3 H271694 6.004 6.290 12.690 2.0615 -0.3137 1.1418 38374TIP3 OH271695 5.631 1.014 12.475 -0.1744 -0.1519 0.2895 38374TIP3 H171696 5.564 1.017 12.406 -1.8500 -3.6907 1.5571 38374TIP3 H271697 5.713 1.037 12.429 -1.6286 0.5288 -2.1618 38375TIP3 OH271698 3.147 6.377 1.113 -0.0920 -0.4459 0.2981 38375TIP3 H171699 3.059 6.388 1.079 -0.3120 -1.6387 0.4098 38375TIP3 H271700 3.138 6.310 1.181 0.4517 1.3468 2.2324 38376TIP3 OH271701 11.009 10.155 2.047 -0.7530 -0.1962 0.2278 38376TIP3 H171702 10.923 10.192 2.068 -1.2394 -0.8624 -0.5355 38376TIP3 H271703 11.025 10.092 2.117 -2.4318 -2.5088 -1.3146 38377TIP3 OH271704 8.464 6.344 1.792 -0.5353 0.3121 -0.7851 38377TIP3 H171705 8.496 6.347 1.882 0.7048 -2.5255 -1.0321 38377TIP3 H271706 8.452 6.435 1.767 0.3060 1.2014 1.8163 38378TIP3 OH271707 0.719 4.242 4.204 -0.5027 0.0377 -0.5638 38378TIP3 H171708 0.647 4.278 4.257 -1.3798 -0.5673 -1.3066 38378TIP3 H271709 0.790 4.228 4.266 -1.4007 -0.3777 0.3983 38379TIP3 OH271710 0.601 5.880 0.533 -0.6040 0.6686 0.0808 38379TIP3 H171711 0.530 5.841 0.584 0.1636 -0.4350 0.3320 38379TIP3 H271712 0.651 5.806 0.500 -0.2873 1.4070 -1.1468 38380TIP3 OH271713 10.236 8.445 1.177 0.3293 0.2354 -0.0926 38380TIP3 H171714 10.264 8.362 1.215 1.0668 0.6798 0.3783 38380TIP3 H271715 10.317 8.485 1.145 -0.0713 0.5970 -0.6771 38381TIP3 OH271716 5.322 0.763 1.806 -0.5697 -0.4059 1.0638 38381TIP3 H171717 5.402 0.762 1.754 -2.0989 -0.6855 -1.4260 38381TIP3 H271718 5.331 0.687 1.864 0.6941 -0.8097 0.3766 38382TIP3 OH271719 9.133 8.045 1.480 -0.1517 0.2353 0.3310 38382TIP3 H171720 9.186 8.000 1.546 -0.9349 -1.7698 -0.3163 38382TIP3 H271721 9.123 7.980 1.410 -0.4869 1.8175 -1.1608 38383TIP3 OH271722 11.317 5.408 9.545 -0.0402 -0.0274 -0.4268 38383TIP3 H171723 11.229 5.398 9.509 0.2383 -2.2828 -0.6135 38383TIP3 H271724 11.325 5.502 9.563 -2.4503 0.2445 -0.4529 38384TIP3 OH271725 3.275 7.408 2.491 -0.3791 0.9579 -0.1764 38384TIP3 H171726 3.310 7.320 2.477 1.6100 1.4212 1.4091 38384TIP3 H271727 3.189 7.393 2.532 -0.2614 -0.2423 -0.3378 38385TIP3 OH271728 4.351 10.503 2.719 0.1725 -0.1899 -0.1885 38385TIP3 H171729 4.307 10.488 2.803 -2.1373 1.0177 -1.0745 38385TIP3 H271730 4.316 10.434 2.662 0.6090 -0.1208 -0.5384 38386TIP3 OH271731 7.961 0.238 10.703 -0.3423 -0.0772 -0.1203 38386TIP3 H171732 7.966 0.274 10.791 2.8116 -0.3391 -0.0780 38386TIP3 H271733 8.010 0.155 10.707 1.6452 0.8403 -2.4610 38387TIP3 OH271734 2.587 4.411 0.989 0.5311 -0.4340 0.0569 38387TIP3 H171735 2.540 4.427 1.070 -1.2079 2.0870 -1.3311 38387TIP3 H271736 2.622 4.322 0.999 0.0175 -0.3882 3.3214 38388TIP3 OH271737 1.412 5.314 3.019 -0.0137 -0.4077 -0.4194 38388TIP3 H171738 1.454 5.292 3.102 -2.3501 0.2127 1.0189 38388TIP3 H271739 1.354 5.240 3.001 0.6289 -0.6405 -1.6598 38389TIP3 OH271740 8.228 0.507 0.688 0.1159 0.1361 0.2752 38389TIP3 H171741 8.179 0.470 0.614 -0.3915 1.0156 0.1516 38389TIP3 H271742 8.229 0.437 0.754 -1.8863 0.2793 0.5274 38390TIP3 OH271743 3.112 0.193 12.527 0.2272 -0.4209 0.0024 38390TIP3 H171744 3.135 0.262 12.589 0.0681 1.9397 -2.4194 38390TIP3 H271745 3.073 0.238 12.453 -0.1793 -3.1651 -1.6002 38391TIP3 OH271746 6.239 10.714 1.303 -0.0697 -0.2216 0.5386 38391TIP3 H171747 6.163 10.744 1.352 -0.1808 0.3722 0.0218 38391TIP3 H271748 6.206 10.698 1.215 0.6325 1.3328 -0.0541 38392TIP3 OH271749 7.517 2.016 2.661 0.0215 -0.2475 -0.3650 38392TIP3 H171750 7.553 1.929 2.681 -0.2121 -0.5099 -1.0376 38392TIP3 H271751 7.558 2.074 2.725 -1.6082 -1.1985 1.6709 38393TIP3 OH271752 10.693 10.928 0.376 -0.0094 -0.0380 -0.0390 38393TIP3 H171753 10.655 10.976 0.450 -1.4663 -2.2915 0.7903 38393TIP3 H271754 10.774 10.974 0.356 -0.6315 1.8815 1.5874 38394TIP3 OH271755 1.703 2.978 9.617 0.5859 -0.2249 -0.3112 38394TIP3 H171756 1.744 2.895 9.592 -0.8395 -0.7215 -1.1314 38394TIP3 H271757 1.686 3.023 9.534 -2.0420 -0.8294 -0.2133 38395TIP3 OH271758 0.741 3.486 2.698 0.0112 -0.1516 0.1582 38395TIP3 H171759 0.656 3.443 2.708 0.6458 -1.2831 0.9679 38395TIP3 H271760 0.757 3.486 2.604 -1.4359 1.2342 -0.1254 38396TIP3 OH271761 6.981 0.891 0.584 -0.4725 0.2568 -0.0726 38396TIP3 H171762 7.061 0.857 0.544 0.0057 -0.2017 1.2135 38396TIP3 H271763 6.910 0.844 0.539 0.1233 -1.5165 0.7376 38397TIP3 OH271764 11.662 10.906 11.116 0.4855 0.3371 -0.2661 38397TIP3 H171765 11.593 10.886 11.180 0.7544 0.7101 0.1398 38397TIP3 H271766 11.614 10.934 11.038 0.1647 0.1419 -0.1431 38398TIP3 OH271767 7.417 8.405 2.666 0.1308 0.3175 -0.1074 38398TIP3 H171768 7.341 8.420 2.721 -0.3029 0.1727 -0.6568 38398TIP3 H271769 7.392 8.439 2.580 0.2076 -0.8683 -0.6203 38399TIP3 OH271770 7.455 0.036 10.712 0.4614 -0.2013 0.0313 38399TIP3 H171771 7.550 0.038 10.709 0.4494 0.7603 -2.7597 38399TIP3 H271772 7.429 0.128 10.722 -0.1770 -0.3744 0.0346 38400TIP3 OH271773 10.087 9.547 2.183 -0.4965 0.2626 0.1792 38400TIP3 H171774 10.049 9.518 2.101 -0.5489 -0.0613 0.3156 38400TIP3 H271775 10.046 9.492 2.250 -1.3678 1.3497 0.5616 38401TIP3 OH271776 8.708 1.069 10.116 0.6866 0.4880 -0.0977 38401TIP3 H171777 8.774 1.127 10.154 0.0371 1.2012 -0.0508 38401TIP3 H271778 8.631 1.124 10.103 -0.1614 -0.5014 0.5576 38402TIP3 OH271779 1.195 1.634 10.794 0.5339 0.1297 -0.4491 38402TIP3 H171780 1.251 1.690 10.739 1.4240 0.6973 0.9782 38402TIP3 H271781 1.213 1.545 10.762 1.2195 0.4252 -0.9222 38403TIP3 OH271782 1.275 1.087 2.148 -0.7975 0.5778 -0.3594 38403TIP3 H171783 1.331 1.139 2.206 -1.2102 0.6244 0.0036 38403TIP3 H271784 1.251 1.147 2.077 0.2194 0.3385 -0.9220 38404TIP3 OH271785 11.672 6.321 10.324 0.2330 0.0188 0.2214 38404TIP3 H171786 11.766 6.305 10.337 0.2558 1.1209 1.7196 38404TIP3 H271787 11.648 6.267 10.249 1.7812 -1.3231 0.6460 38405TIP3 OH271788 4.493 9.518 3.542 -0.2317 0.4550 0.1383 38405TIP3 H171789 4.505 9.597 3.489 1.7182 -0.4142 -0.8181 38405TIP3 H271790 4.412 9.479 3.509 1.0510 -0.1989 -2.4971 38406TIP3 OH271791 8.202 3.770 12.102 0.2313 -0.2865 0.4436 38406TIP3 H171792 8.136 3.811 12.046 -0.6078 -2.3219 -0.1155 38406TIP3 H271793 8.220 3.686 12.061 0.7583 -1.1686 2.3872 38407TIP3 OH271794 0.579 1.831 9.311 -0.0307 -0.5593 0.1624 38407TIP3 H171795 0.674 1.847 9.303 -0.2477 0.0627 -1.9171 38407TIP3 H271796 0.545 1.909 9.355 0.1421 0.4186 -1.3610 38408TIP3 OH271797 3.409 9.551 2.656 -0.2537 0.1055 -0.1907 38408TIP3 H171798 3.486 9.570 2.603 0.7625 -0.2753 1.1067 38408TIP3 H271799 3.394 9.457 2.644 1.2606 -0.4510 1.7618 38409TIP3 OH271800 11.036 4.109 8.474 0.1110 -0.1665 -0.2835 38409TIP3 H171801 10.959 4.157 8.444 0.0556 -0.3246 -0.3912 38409TIP3 H271802 11.042 4.034 8.416 -0.3317 -0.7824 0.4556 38410TIP3 OH271803 5.687 11.065 12.704 -0.0229 -0.4923 0.1534 38410TIP3 H171804 5.609 11.106 12.666 -0.2908 -0.3218 0.8717 38410TIP3 H271805 5.693 10.980 12.660 0.8802 0.5101 -1.7945 38411TIP3 OH271806 8.061 3.565 10.048 -0.3104 0.3161 0.7225 38411TIP3 H171807 8.147 3.550 10.088 -0.0477 1.5986 0.6943 38411TIP3 H271808 8.012 3.485 10.066 0.8262 -0.3628 0.9046 38412TIP3 OH271809 8.125 4.030 4.266 0.3056 0.6864 -0.5948 38412TIP3 H171810 8.175 4.019 4.185 1.7592 1.4100 0.1615 38412TIP3 H271811 8.072 4.109 4.251 2.1019 2.0524 -0.1703 38413TIP3 OH271812 0.753 3.332 8.362 -0.4363 -0.0822 -0.2804 38413TIP3 H171813 0.829 3.375 8.322 -1.6826 1.2618 -1.3126 38413TIP3 H271814 0.746 3.249 8.316 -0.2075 0.2516 -0.9326 38414TIP3 OH271815 7.303 3.031 5.027 0.6891 0.5486 0.5864 38414TIP3 H171816 7.349 3.016 4.945 0.5057 -0.0807 0.5887 38414TIP3 H271817 7.276 2.943 5.055 -1.2991 0.9672 0.1260 38415TIP3 OH271818 2.203 2.493 12.833 -0.0080 -0.1210 -0.1172 38415TIP3 H171819 2.137 2.488 12.902 1.5122 -0.6214 1.3811 38415TIP3 H271820 2.256 2.570 12.856 0.6623 -0.4377 -0.5637 38416TIP3 OH271821 11.062 9.142 1.619 -0.5867 0.2210 -0.5123 38416TIP3 H171822 11.036 9.197 1.693 -1.6585 -0.0337 -0.6906 38416TIP3 H271823 10.982 9.130 1.568 -0.0710 -0.3987 -1.2021 38417TIP3 OH271824 8.299 0.772 1.547 -0.3916 0.2153 -0.3522 38417TIP3 H171825 8.246 0.771 1.627 -1.7629 1.0067 -1.2164 38417TIP3 H271826 8.283 0.686 1.507 0.7579 -0.4141 0.4815 38418TIP3 OH271827 3.617 9.707 12.481 -0.1458 0.6392 -0.3132 38418TIP3 H171828 3.666 9.634 12.518 -0.6921 0.1390 -0.5503 38418TIP3 H271829 3.541 9.665 12.439 -0.5640 1.3588 -0.2857 38419TIP3 OH271830 3.037 11.567 0.874 0.0678 0.6471 -0.0608 38419TIP3 H171831 2.976 11.580 0.801 -0.0755 -0.8212 -0.2271 38419TIP3 H271832 3.047 11.654 0.912 0.2118 1.4668 -1.8823 38420TIP3 OH271833 3.492 7.834 9.546 0.6104 0.2740 0.0328 38420TIP3 H171834 3.457 7.823 9.634 -0.2985 -0.1442 -0.3588 38420TIP3 H271835 3.582 7.803 9.551 0.2634 -0.6802 0.6037 38421TIP3 OH271836 8.594 1.230 3.424 -0.1570 0.2652 0.4774 38421TIP3 H171837 8.603 1.135 3.435 0.1211 0.2423 0.0707 38421TIP3 H271838 8.513 1.241 3.374 0.1265 0.2046 -0.0030 38422TIP3 OH271839 7.904 1.633 11.788 -0.1733 -0.1287 0.8087 38422TIP3 H171840 7.885 1.547 11.824 1.5207 -0.9867 -0.2294 38422TIP3 H271841 7.957 1.677 11.855 -0.7221 -0.0290 1.1807 38423TIP3 OH271842 4.802 4.610 3.992 0.1295 0.1113 -0.7687 38423TIP3 H171843 4.710 4.594 4.011 -0.1334 1.2096 -1.0077 38423TIP3 H271844 4.849 4.571 4.065 -0.4824 -0.9839 -0.9458 38424TIP3 OH271845 5.941 10.299 11.201 0.5439 0.4874 -0.5421 38424TIP3 H171846 5.936 10.238 11.274 -3.0448 -0.3349 -1.2860 38424TIP3 H271847 6.005 10.261 11.141 0.4451 -1.0237 0.2847 38425TIP3 OH271848 7.892 3.303 10.400 -0.3890 -0.4071 -0.1987 38425TIP3 H171849 7.810 3.257 10.380 -1.2714 1.1865 -0.4366 38425TIP3 H271850 7.910 3.354 10.322 0.1862 0.1749 0.3030 38426TIP3 OH271851 5.013 11.892 1.405 0.5237 0.2510 0.1332 38426TIP3 H171852 5.047 11.872 1.318 -1.3399 1.6052 -0.9958 38426TIP3 H271853 4.918 11.900 1.392 0.2005 0.5781 2.2854 38427TIP3 OH271854 11.223 10.197 2.646 0.3275 -0.2124 -0.2778 38427TIP3 H171855 11.229 10.272 2.705 -0.6279 -0.0756 -0.3413 38427TIP3 H271856 11.312 10.163 2.642 0.9219 1.3224 -0.7761 38428TIP3 OH271857 5.435 8.355 2.747 -0.0404 -0.4371 0.0921 38428TIP3 H171858 5.388 8.272 2.751 -0.5378 -0.3601 -2.4271 38428TIP3 H271859 5.371 8.417 2.712 1.6057 -0.1534 -2.6789 38429TIP3 OH271860 4.936 8.763 10.699 0.8467 -0.0768 -0.5446 38429TIP3 H171861 4.967 8.677 10.671 0.6609 -0.1769 -0.4446 38429TIP3 H271862 5.003 8.824 10.669 0.3616 -0.1178 -1.7757 38430TIP3 OH271863 3.192 5.087 0.809 -0.3016 -0.5314 -0.6392 38430TIP3 H171864 3.214 5.096 0.902 -0.8874 1.3921 -0.6416 38430TIP3 H271865 3.272 5.111 0.763 -0.9070 1.7572 -0.6106 38431TIP3 OH271866 11.765 0.161 1.137 0.1842 -0.6778 0.4144 38431TIP3 H171867 11.860 0.152 1.140 0.1962 -0.4194 0.7492 38431TIP3 H271868 11.734 0.125 1.220 0.1019 0.6688 0.9937 38432TIP3 OH271869 3.285 11.173 0.607 0.0287 0.0631 -0.4014 38432TIP3 H171870 3.367 11.183 0.656 -1.4350 0.6239 2.1193 38432TIP3 H271871 3.245 11.094 0.645 -1.9014 1.4389 0.5704 38433TIP3 OH271872 0.464 0.981 3.201 0.7177 0.0918 -0.1680 38433TIP3 H171873 0.436 0.891 3.185 -1.3399 0.5415 0.4724 38433TIP3 H271874 0.488 0.982 3.294 0.2070 0.2922 -0.0303 38434TIP3 OH271875 9.402 2.243 9.885 0.2025 0.3679 -0.5230 38434TIP3 H171876 9.346 2.215 9.812 0.9111 -1.3439 -0.4624 38434TIP3 H271877 9.465 2.171 9.896 0.2265 0.6568 1.6736 38435TIP3 OH271878 9.352 8.713 0.909 -0.6535 0.3432 0.8328 38435TIP3 H171879 9.430 8.766 0.928 1.1301 -0.5690 -2.9510 38435TIP3 H271880 9.375 8.625 0.937 0.2529 -0.1535 -1.2965 38436TIP3 OH271881 1.938 9.291 3.881 -0.4885 -0.5802 -0.0794 38436TIP3 H171882 1.974 9.261 3.798 0.5233 0.7670 -0.1817 38436TIP3 H271883 1.974 9.231 3.946 2.0776 0.6806 -0.1861 38437TIP3 OH271884 1.924 11.217 1.468 -0.2559 0.3970 -0.1432 38437TIP3 H171885 1.961 11.151 1.409 -0.5947 1.2224 -1.2872 38437TIP3 H271886 1.999 11.249 1.518 -0.2130 -1.4961 1.1119 38438TIP3 OH271887 5.355 11.515 3.239 -0.0497 -0.5061 0.2557 38438TIP3 H171888 5.338 11.594 3.291 -0.8458 -0.4183 -0.1255 38438TIP3 H271889 5.289 11.518 3.169 0.4275 -1.0946 -0.2283 38439TIP3 OH271890 5.648 10.886 3.977 -0.4549 -0.2022 -0.8812 38439TIP3 H171891 5.612 10.943 4.045 0.8332 1.5774 -1.5978 38439TIP3 H271892 5.608 10.917 3.896 2.8781 2.2828 -1.8058 38440TIP3 OH271893 3.164 11.280 2.519 0.1653 -0.0196 -0.7069 38440TIP3 H171894 3.187 11.234 2.600 0.7591 -2.5475 -2.1789 38440TIP3 H271895 3.105 11.220 2.474 1.3781 0.3816 -2.9969 38441TIP3 OH271896 4.832 4.919 0.882 0.1657 0.2414 -0.1507 38441TIP3 H171897 4.925 4.903 0.866 0.4998 0.8326 1.0624 38441TIP3 H271898 4.809 4.859 0.953 -0.5571 -0.3568 -0.8663 38442TIP3 OH271899 7.432 6.867 0.870 0.8459 0.0768 0.2677 38442TIP3 H171900 7.514 6.845 0.915 0.9577 -1.9222 -0.7728 38442TIP3 H271901 7.456 6.870 0.777 0.1906 1.9064 0.1251 38443TIP3 OH271902 8.362 10.534 8.691 -0.3946 0.8266 0.1097 38443TIP3 H171903 8.311 10.602 8.735 -3.7734 -0.7293 -1.0653 38443TIP3 H271904 8.322 10.526 8.604 1.0555 -1.4161 -0.4360 38444TIP3 OH271905 9.686 3.247 1.246 -0.3163 0.3269 0.7426 38444TIP3 H171906 9.641 3.288 1.320 0.2028 -1.3169 2.0177 38444TIP3 H271907 9.642 3.163 1.234 0.1445 0.2151 -0.3029 38445TIP3 OH271908 9.491 3.564 0.241 -0.2556 -0.0869 0.4073 38445TIP3 H171909 9.427 3.546 0.310 -1.5741 -2.2992 -1.2441 38445TIP3 H271910 9.447 3.623 0.181 0.4611 0.9136 0.8419 38446TIP3 OH271911 11.278 2.549 12.548 0.2683 -0.1622 0.2798 38446TIP3 H171912 11.232 2.522 12.468 0.3769 -1.6696 0.6925 38446TIP3 H271913 11.369 2.526 12.531 0.6114 1.2231 0.1413 38447TIP3 OH271914 10.990 6.926 0.237 -0.0917 -0.4275 0.3264 38447TIP3 H171915 11.005 6.873 0.316 -1.5462 -1.5837 -0.1183 38447TIP3 H271916 10.991 6.862 0.165 0.0330 0.4336 -0.4447 38448TIP3 OH271917 11.333 6.780 10.769 0.5830 0.1084 -0.6234 38448TIP3 H171918 11.301 6.795 10.680 1.0059 1.6879 -0.5308 38448TIP3 H271919 11.259 6.803 10.826 0.4004 -0.6528 -0.5335 38449TIP3 OH271920 5.156 6.056 9.513 -0.1388 -0.0861 0.2528 38449TIP3 H171921 5.097 6.016 9.448 0.5341 0.4159 -0.6870 38449TIP3 H271922 5.116 6.141 9.532 -0.1565 -0.0923 0.2432 38450TIP3 OH271923 6.401 10.698 11.987 0.2453 -0.4598 -0.3435 38450TIP3 H171924 6.332 10.745 12.034 0.7664 -0.4702 0.4473 38450TIP3 H271925 6.356 10.628 11.941 -0.2840 -0.3962 0.0753 38451TIP3 OH271926 2.648 3.574 4.559 0.2874 0.2518 -0.0514 38451TIP3 H171927 2.575 3.550 4.616 -0.9427 -0.0582 -1.6979 38451TIP3 H271928 2.652 3.670 4.564 -0.9379 0.3561 -0.7555 38452TIP3 OH271929 0.301 4.551 10.014 -0.1591 0.1548 0.0086 38452TIP3 H171930 0.368 4.573 9.949 0.4673 0.0684 0.6192 38452TIP3 H271931 0.230 4.512 9.963 1.4263 -2.4480 -0.3654 38453TIP3 OH271932 7.981 3.670 2.861 -0.1311 0.6005 0.0616 38453TIP3 H171933 7.929 3.590 2.862 -0.1631 0.5543 -2.1844 38453TIP3 H271934 8.046 3.657 2.931 -2.9201 0.6014 2.8729 38454TIP3 OH271935 0.100 11.396 8.708 -0.0213 -0.1915 -0.3968 38454TIP3 H171936 0.074 11.457 8.639 0.3081 1.5535 0.9567 38454TIP3 H271937 0.110 11.451 8.786 0.5601 -1.9511 0.8236 38455TIP3 OH271938 4.612 0.860 9.005 0.5329 0.1884 -0.1893 38455TIP3 H171939 4.694 0.862 9.054 -0.8566 0.9825 2.3013 38455TIP3 H271940 4.616 0.937 8.948 0.0335 2.5333 2.7223 38456TIP3 OH271941 9.845 6.775 10.842 -0.3124 -0.4223 0.6338 38456TIP3 H171942 9.914 6.738 10.786 -0.1162 -0.0724 0.6431 38456TIP3 H271943 9.776 6.708 10.842 0.3209 -1.1015 1.2047 38457TIP3 OH271944 11.752 8.013 2.799 -0.3308 -0.4876 0.3929 38457TIP3 H171945 11.822 8.006 2.863 -0.3617 0.4932 0.5518 38457TIP3 H271946 11.726 8.105 2.802 -0.4938 -0.4775 -0.8580 38458TIP3 OH271947 10.839 2.326 0.512 0.3208 -0.1097 -0.4218 38458TIP3 H171948 10.840 2.301 0.420 -1.0069 0.4900 -0.6144 38458TIP3 H271949 10.899 2.264 0.554 0.4045 -0.8352 -1.5646 38459TIP3 OH271950 1.487 0.192 2.669 0.1614 0.3558 0.0173 38459TIP3 H171951 1.422 0.208 2.601 0.2638 0.4046 -0.0679 38459TIP3 H271952 1.507 0.098 2.661 -1.3950 -0.1346 1.3505 38460TIP3 OH271953 4.326 9.409 1.484 -0.6900 -0.3200 -0.0485 38460TIP3 H171954 4.367 9.414 1.398 -0.4477 1.7927 0.1251 38460TIP3 H271955 4.234 9.431 1.469 -0.8949 -1.0418 0.1009 38461TIP3 OH271956 2.778 8.211 1.521 0.0250 0.0480 0.3398 38461TIP3 H171957 2.763 8.134 1.466 1.3567 -1.3869 1.8624 38461TIP3 H271958 2.693 8.230 1.559 -0.8108 0.7549 -1.7253 38462TIP3 OH271959 9.017 6.090 11.028 -0.2054 0.1486 0.2598 38462TIP3 H171960 9.013 6.161 10.964 0.6522 -0.7305 -0.8117 38462TIP3 H271961 8.926 6.081 11.059 -0.7417 0.2905 -1.1857 38463TIP3 OH271962 8.277 6.812 1.535 -0.0675 -0.3017 0.3825 38463TIP3 H171963 8.195 6.804 1.487 -0.0532 -0.0322 0.3121 38463TIP3 H271964 8.319 6.891 1.499 0.3453 -0.5871 0.2291 38464TIP3 OH271965 6.573 6.621 2.293 0.4328 0.4002 -0.0238 38464TIP3 H171966 6.523 6.678 2.233 0.2570 -1.2652 -1.5713 38464TIP3 H271967 6.507 6.560 2.327 1.2395 -1.5391 -1.7378 38465TIP3 OH271968 3.779 6.894 0.070 0.4469 0.2516 -0.1489 38465TIP3 H171969 3.831 6.873 0.147 1.2042 -1.4662 -1.0733 38465TIP3 H271970 3.731 6.973 0.094 0.9086 -0.0535 1.9502 38466TIP3 OH271971 11.507 4.443 2.428 -0.2089 0.1123 -0.3610 38466TIP3 H171972 11.515 4.465 2.521 0.9204 -1.2571 -0.1028 38466TIP3 H271973 11.588 4.474 2.388 -0.7557 0.8370 -0.9453 38467TIP3 OH271974 1.831 6.521 0.114 0.3176 0.0774 -0.3787 38467TIP3 H171975 1.758 6.569 0.073 -0.5600 0.0689 1.0769 38467TIP3 H271976 1.889 6.590 0.147 0.0321 0.1315 0.0289 38468TIP3 OH271977 0.780 2.798 11.724 -0.0175 0.1240 -0.0501 38468TIP3 H171978 0.715 2.729 11.710 -0.1826 0.3507 -0.4259 38468TIP3 H271979 0.745 2.850 11.796 0.7650 -0.9653 1.1688 38469TIP3 OH271980 8.305 1.465 11.492 -0.0418 -0.2448 0.0252 38469TIP3 H171981 8.367 1.413 11.442 -1.8351 -0.9329 -1.5944 38469TIP3 H271982 8.289 1.542 11.437 -0.5758 -0.0497 0.4469 38470TIP3 OH271983 8.224 1.711 0.373 -0.2726 0.2039 0.5687 38470TIP3 H171984 8.194 1.766 0.301 1.2931 -0.5716 -0.7465 38470TIP3 H271985 8.179 1.746 0.451 -4.0198 -0.5189 -1.0679 38471TIP3 OH271986 10.703 2.781 12.439 -0.2189 -0.0069 0.4994 38471TIP3 H171987 10.617 2.739 12.442 0.3423 -1.1724 0.7686 38471TIP3 H271988 10.690 2.857 12.384 -1.4694 -0.0658 0.6769 38472TIP3 OH271989 8.530 6.072 8.580 0.4542 0.1768 -0.2446 38472TIP3 H171990 8.597 6.139 8.564 0.0603 0.5329 -0.4118 38472TIP3 H271991 8.460 6.093 8.519 -1.2465 1.7775 2.1041 38473TIP3 OH271992 10.332 7.897 4.040 0.0676 0.0865 0.3314 38473TIP3 H171993 10.256 7.839 4.036 -0.5974 0.7459 2.1819 38473TIP3 H271994 10.389 7.857 4.106 1.0568 -0.0674 -0.5955 38474TIP3 OH271995 3.481 9.103 11.768 -0.4684 -0.3972 -0.6415 38474TIP3 H171996 3.393 9.083 11.738 0.6472 -1.8259 -3.2948 38474TIP3 H271997 3.522 9.017 11.783 0.9282 0.1875 -0.9276 38475TIP3 OH271998 4.367 9.831 1.540 -0.2685 0.0448 -0.0686 38475TIP3 H171999 4.419 9.763 1.581 -0.6201 0.2423 0.7221 38475TIP3 H272000 4.366 9.903 1.603 -0.7715 0.3784 -0.4385 38476TIP3 OH272001 1.216 6.898 2.961 0.1078 -0.8755 -0.3536 38476TIP3 H172002 1.215 6.904 2.865 -2.8760 -2.1991 -0.5268 38476TIP3 H272003 1.197 6.806 2.979 -1.8331 -0.2020 1.4366 38477TIP3 OH272004 7.733 6.383 3.944 -0.6633 -0.5547 0.2129 38477TIP3 H172005 7.686 6.334 4.011 -0.5036 -0.1829 0.5980 38477TIP3 H272006 7.712 6.337 3.862 -2.5646 0.1796 0.2198 38478TIP3 OH272007 10.324 7.777 2.191 -0.2203 0.0901 0.1929 38478TIP3 H172008 10.324 7.774 2.287 0.0224 0.5106 0.2094 38478TIP3 H272009 10.262 7.709 2.165 -0.9890 0.5970 0.6687 38479TIP3 OH272010 0.590 11.646 3.048 0.1533 -0.4609 -0.0172 38479TIP3 H172011 0.495 11.646 3.036 0.5125 -1.4954 -4.0685 38479TIP3 H272012 0.615 11.738 3.036 -0.2911 -0.0267 1.9189 38480TIP3 OH272013 7.037 10.801 9.260 0.0653 0.7353 0.8917 38480TIP3 H172014 7.105 10.869 9.252 0.3098 0.3527 -0.4529 38480TIP3 H272015 7.017 10.799 9.354 0.1099 2.6073 0.9881 38481TIP3 OH272016 6.568 10.496 10.501 -0.0389 0.2939 0.1810 38481TIP3 H172017 6.643 10.549 10.473 0.3786 -0.3673 0.0327 38481TIP3 H272018 6.591 10.407 10.474 -1.6784 0.3291 -1.5699 38482TIP3 OH272019 2.729 7.805 11.566 0.4649 -0.6763 0.2744 38482TIP3 H172020 2.741 7.878 11.506 1.6124 -0.7395 0.4017 38482TIP3 H272021 2.701 7.732 11.509 -1.7444 0.0867 0.2880 38483TIP3 OH272022 1.353 8.779 0.205 -0.2876 -0.2959 -0.2358 38483TIP3 H172023 1.291 8.722 0.159 -1.6748 1.4938 -0.6837 38483TIP3 H272024 1.411 8.813 0.136 0.3121 -0.8502 -0.0195 38484TIP3 OH272025 7.668 10.405 3.309 -0.0566 -0.1786 -0.0361 38484TIP3 H172026 7.747 10.375 3.354 -1.0320 -1.2466 1.0540 38484TIP3 H272027 7.700 10.455 3.235 1.6429 -0.5492 0.4020 38485TIP3 OH272028 3.100 0.530 9.117 -0.6181 0.7184 -0.0718 38485TIP3 H172029 3.162 0.478 9.065 0.9878 2.4156 0.0511 38485TIP3 H272030 3.063 0.592 9.054 -1.8396 0.0542 -0.0311 38486TIP3 OH272031 0.048 3.807 10.728 -0.0643 -0.8719 -0.5888 38486TIP3 H172032 0.039 3.902 10.719 -0.4422 -0.6153 1.7975 38486TIP3 H272033 0.131 3.795 10.774 -0.3210 -1.6639 -0.3179 38487TIP3 OH272034 9.367 7.641 9.446 -0.0283 0.2396 -0.1580 38487TIP3 H172035 9.311 7.563 9.441 0.1329 0.0171 1.0638 38487TIP3 H272036 9.347 7.690 9.367 -0.5546 -0.7688 -0.6728 38488TIP3 OH272037 6.153 3.716 3.514 -0.1279 -0.0144 0.0199 38488TIP3 H172038 6.126 3.807 3.522 0.1129 0.2613 -1.9035 38488TIP3 H272039 6.204 3.699 3.593 0.8410 1.8837 -0.1585 38489TIP3 OH272040 0.633 10.753 0.025 -0.1319 0.0657 -0.6326 38489TIP3 H172041 0.586 10.685 0.073 -0.7568 1.2027 0.4402 38489TIP3 H272042 0.584 10.834 0.044 1.1705 0.9817 -1.0104 38490TIP3 OH272043 1.379 0.946 10.536 0.0782 0.1929 0.0333 38490TIP3 H172044 1.400 1.039 10.546 -1.4992 0.6072 -0.2031 38490TIP3 H272045 1.358 0.916 10.625 -2.5471 0.9262 -0.2471 38491TIP3 OH272046 10.414 3.443 12.197 -0.2776 -0.0062 0.5341 38491TIP3 H172047 10.357 3.448 12.273 -0.4645 0.1902 0.3814 38491TIP3 H272048 10.418 3.532 12.163 -0.0860 -0.0671 0.3930 38492TIP3 OH272049 6.049 10.491 10.653 0.3352 -0.1849 0.3785 38492TIP3 H172050 6.124 10.433 10.639 -2.1147 -3.4703 -0.6641 38492TIP3 H272051 5.993 10.442 10.713 -1.8740 1.1127 -0.5057 38493TIP3 OH272052 6.306 4.822 2.825 -0.6746 0.4445 0.2400 38493TIP3 H172053 6.378 4.805 2.765 -0.2687 -1.2287 1.1342 38493TIP3 H272054 6.243 4.873 2.774 0.9451 1.6163 -0.6713 38494TIP3 OH272055 9.816 2.258 2.046 0.2962 -0.2559 0.0458 38494TIP3 H172056 9.854 2.184 1.999 1.2099 0.7691 -0.9250 38494TIP3 H272057 9.885 2.325 2.044 0.1606 0.0473 2.3843 38495TIP3 OH272058 4.918 0.275 3.104 -0.0906 -0.0366 -0.0401 38495TIP3 H172059 4.879 0.356 3.072 1.3784 0.1737 -1.4341 38495TIP3 H272060 4.902 0.212 3.034 0.3651 -0.4719 0.2422 38496TIP3 OH272061 0.479 3.451 10.932 -0.1678 -0.1690 0.3624 38496TIP3 H172062 0.409 3.482 10.875 0.6556 -1.0186 -1.1727 38496TIP3 H272063 0.473 3.355 10.928 1.3536 -0.2615 -0.1705 38497TIP3 OH272064 1.702 8.834 1.381 -0.5125 -0.1678 0.3065 38497TIP3 H172065 1.661 8.892 1.444 -0.7678 -0.8245 0.7584 38497TIP3 H272066 1.734 8.892 1.312 0.9172 0.6974 1.6371 38498TIP3 OH272067 9.023 6.993 12.780 0.1123 -0.2940 0.5745 38498TIP3 H172068 9.118 6.987 12.766 -0.0199 -0.2808 -0.4130 38498TIP3 H272069 8.985 6.979 12.693 -0.8758 -1.9875 1.2374 38499TIP3 OH272070 9.495 2.334 0.367 0.6048 -0.6240 -0.2031 38499TIP3 H172071 9.401 2.340 0.383 0.5547 -0.2948 -0.6236 38499TIP3 H272072 9.522 2.424 0.349 0.6309 -0.9916 -2.1383 38500TIP3 OH272073 7.664 3.273 9.129 0.0910 0.1120 -0.2498 38500TIP3 H172074 7.630 3.337 9.191 0.2395 -0.6973 0.6798 38500TIP3 H272075 7.603 3.200 9.135 1.4031 -0.9364 0.6861 38501TIP3 OH272076 7.377 9.741 8.964 -0.0600 -0.2141 -0.0105 38501TIP3 H172077 7.281 9.737 8.962 -0.0996 0.7016 -0.4435 38501TIP3 H272078 7.398 9.823 8.921 1.0056 -1.3491 -1.7702 38502TIP3 OH272079 7.167 5.848 2.829 -0.0949 -0.7312 -0.3215 38502TIP3 H172080 7.109 5.922 2.847 -0.2896 -0.7994 -0.6540 38502TIP3 H272081 7.196 5.818 2.915 0.2474 -0.0635 -0.1957 38503TIP3 OH272082 1.650 10.719 2.427 0.1330 -0.3801 -0.9197 38503TIP3 H172083 1.640 10.631 2.463 2.0567 -0.8998 -1.4917 38503TIP3 H272084 1.590 10.721 2.352 0.7947 -1.6137 -1.5270 38504TIP3 OH272085 2.470 11.015 2.915 -0.2689 0.1109 -0.1353 38504TIP3 H172086 2.532 11.044 2.982 -0.2108 -1.7594 0.7031 38504TIP3 H272087 2.449 11.093 2.864 2.0527 0.9699 0.1469 38505TIP3 OH272088 7.432 7.905 9.231 -0.4541 -0.0778 0.4691 38505TIP3 H172089 7.394 7.987 9.200 0.7942 1.2620 2.2257 38505TIP3 H272090 7.364 7.866 9.286 -1.8015 -1.3098 -1.9168 38506TIP3 OH272091 7.646 0.325 11.741 0.1063 0.1435 -0.1436 38506TIP3 H172092 7.682 0.379 11.671 0.1844 -1.7360 -1.6335 38506TIP3 H272093 7.555 0.309 11.715 -0.0143 -0.1541 0.4463 38507TIP3 OH272094 2.141 5.297 0.684 -0.5860 -0.7188 -0.1124 38507TIP3 H172095 2.093 5.247 0.617 -1.1651 -0.7701 0.3275 38507TIP3 H272096 2.232 5.273 0.671 -0.6371 -0.4149 -1.1546 38508TIP3 OH272097 3.373 9.513 9.120 -0.2728 0.6146 0.4657 38508TIP3 H172098 3.298 9.525 9.178 0.9047 -0.3304 2.2752 38508TIP3 H272099 3.339 9.532 9.033 -2.0095 2.5648 1.4745 38509TIP3 OH272100 7.595 10.271 3.745 0.0357 0.2901 -0.1645 38509TIP3 H172101 7.520 10.327 3.763 0.4675 0.3847 1.5040 38509TIP3 H272102 7.637 10.311 3.669 0.0197 1.9279 0.6421 38510TIP3 OH272103 3.228 8.370 9.138 0.1480 -0.0538 -0.0257 38510TIP3 H172104 3.215 8.275 9.142 0.3422 -0.0482 1.1671 38510TIP3 H272105 3.152 8.406 9.185 -0.3432 0.4313 -1.1564 38511TIP3 OH272106 9.232 10.074 9.643 0.3141 0.0749 -0.5237 38511TIP3 H172107 9.282 9.998 9.612 1.0033 -0.0155 0.7454 38511TIP3 H272108 9.195 10.046 9.726 0.2877 1.0261 -0.2040 38512TIP3 OH272109 2.483 1.158 11.824 -0.1538 0.6271 0.3483 38512TIP3 H172110 2.530 1.164 11.740 1.1753 0.9017 1.0848 38512TIP3 H272111 2.466 1.249 11.848 -0.3169 0.5576 0.4951 38513TIP3 OH272112 7.054 5.342 12.283 0.3135 -0.0114 0.5158 38513TIP3 H172113 7.136 5.309 12.248 -0.7368 -0.1764 -2.0316 38513TIP3 H272114 7.051 5.434 12.256 -1.0498 -0.4450 -0.9195 38514TIP3 OH272115 2.544 6.489 9.634 0.1315 -0.9628 -0.0604 38514TIP3 H172116 2.607 6.418 9.622 -0.0556 -0.9284 -1.3937 38514TIP3 H272117 2.503 6.500 9.549 3.4387 3.9076 -1.4907 38515TIP3 OH272118 0.770 2.586 1.707 -0.5109 -0.1025 0.4073 38515TIP3 H172119 0.864 2.589 1.727 -0.4031 -0.8208 0.0661 38515TIP3 H272120 0.750 2.672 1.671 -0.2474 0.4745 1.6064 38516TIP3 OH272121 5.161 11.666 12.473 -0.2181 0.2741 -0.3810 38516TIP3 H172122 5.097 11.681 12.542 1.4323 -1.7985 1.7725 38516TIP3 H272123 5.223 11.739 12.482 -0.6359 0.6513 -0.4949 38517TIP3 OH272124 7.536 11.258 9.998 -0.2187 -0.5303 0.3193 38517TIP3 H172125 7.564 11.167 10.002 0.4612 -0.3108 0.6979 38517TIP3 H272126 7.617 11.309 10.004 -0.6295 0.1082 0.6269 38518TIP3 OH272127 7.495 0.384 2.214 -0.4931 -0.0411 -0.0553 38518TIP3 H172128 7.442 0.419 2.142 -1.9205 -0.6271 0.6728 38518TIP3 H272129 7.561 0.451 2.230 -1.0505 0.7498 -0.9462 38519TIP3 OH272130 3.827 7.479 3.119 0.2231 -0.2892 0.2468 38519TIP3 H172131 3.827 7.458 3.026 -0.0921 0.4033 0.0843 38519TIP3 H272132 3.849 7.572 3.122 1.6157 -0.6068 0.9439 38520TIP3 OH272133 4.986 3.135 1.481 0.1016 -0.1166 -0.1287 38520TIP3 H172134 5.048 3.144 1.409 0.6434 1.0162 0.4562 38520TIP3 H272135 4.900 3.144 1.440 0.3266 -1.3591 -0.8948 38521TIP3 OH272136 5.301 4.717 4.301 0.1848 0.9256 0.3229 38521TIP3 H172137 5.322 4.807 4.329 1.5217 0.0981 2.2344 38521TIP3 H272138 5.248 4.682 4.373 0.8019 -0.2158 0.2457 38522TIP3 OH272139 10.038 8.361 1.362 -0.0593 0.1453 0.5014 38522TIP3 H172140 10.077 8.433 1.313 -0.0449 0.4204 0.9237 38522TIP3 H272141 10.094 8.349 1.438 0.8140 -1.3055 -0.3133 38523TIP3 OH272142 7.600 9.114 9.370 -0.4761 0.6967 0.2873 38523TIP3 H172143 7.584 9.020 9.360 0.7696 0.2872 1.6941 38523TIP3 H272144 7.681 9.130 9.323 -0.4540 0.9736 0.4168 38524TIP3 OH272145 6.290 11.829 12.903 0.4247 0.0642 0.0423 38524TIP3 H172146 6.248 11.894 12.959 0.4824 0.7119 -0.6483 38524TIP3 H272147 6.383 11.838 12.920 0.3811 -0.4177 0.5573 38525TIP3 OH272148 6.852 4.239 3.750 0.0653 -0.6090 0.5081 38525TIP3 H172149 6.818 4.199 3.831 -0.0380 -1.4519 0.0576 38525TIP3 H272150 6.801 4.198 3.680 -0.1828 0.4757 0.0391 38526TIP3 OH272151 4.866 10.908 9.236 0.4766 0.1478 0.8603 38526TIP3 H172152 4.833 10.821 9.258 0.1692 0.6523 2.5107 38526TIP3 H272153 4.794 10.950 9.189 0.2708 -0.1415 0.9182 38527TIP3 OH272154 7.178 6.852 0.254 0.9182 -0.8746 0.8209 38527TIP3 H172155 7.218 6.829 0.170 -0.9026 0.8701 -0.6337 38527TIP3 H272156 7.112 6.785 0.269 1.7166 -1.5800 1.2428 38528TIP3 OH272157 8.180 1.978 12.673 0.2517 0.0373 0.2634 38528TIP3 H172158 8.145 2.058 12.711 -0.0443 0.8566 -1.6258 38528TIP3 H272159 8.103 1.934 12.636 0.8412 0.7023 -1.8739 38529TIP3 OH272160 10.857 8.376 2.977 0.1092 -0.1101 -0.0259 38529TIP3 H172161 10.841 8.300 3.033 -2.4146 1.1942 1.1900 38529TIP3 H272162 10.929 8.349 2.919 0.7339 -2.6132 1.7639 38530TIP3 OH272163 10.585 9.388 8.787 0.0480 0.1889 0.6118 38530TIP3 H172164 10.595 9.483 8.778 -4.7644 0.8403 -0.8122 38530TIP3 H272165 10.527 9.377 8.863 -0.0347 -1.5448 0.3367 38531TIP3 OH272166 2.354 9.715 1.952 0.5442 -0.2996 0.1421 38531TIP3 H172167 2.382 9.798 1.991 0.2809 0.3397 -0.9706 38531TIP3 H272168 2.262 9.729 1.930 0.8069 -0.4620 -1.1090 38532TIP3 OH272169 6.812 8.254 3.565 -0.1371 0.0834 -0.6964 38532TIP3 H172170 6.820 8.344 3.595 1.1132 -0.2344 -0.0199 38532TIP3 H272171 6.799 8.261 3.470 2.4170 0.9233 -1.0380 38533TIP3 OH272172 11.186 5.053 3.155 -0.2292 -0.0343 -0.0946 38533TIP3 H172173 11.248 5.123 3.175 -1.3116 0.7030 0.8285 38533TIP3 H272174 11.152 5.075 3.069 0.8495 -0.5093 -0.6587 38534TIP3 OH272175 6.825 10.404 11.007 -0.4421 0.1502 -0.4363 38534TIP3 H172176 6.753 10.343 11.028 -0.3977 0.0619 -0.5396 38534TIP3 H272177 6.781 10.485 10.981 -0.4998 0.6083 0.9992 38535TIP3 OH272178 8.372 3.577 8.879 0.4152 1.0350 -0.1572 38535TIP3 H172179 8.354 3.629 8.800 2.2420 -1.3361 -2.3524 38535TIP3 H272180 8.294 3.587 8.933 -0.8696 2.9513 -2.1771 38536TIP3 OH272181 7.354 10.820 10.741 0.3018 -0.0765 -0.2141 38536TIP3 H172182 7.275 10.871 10.722 -0.0265 -0.0166 1.1944 38536TIP3 H272183 7.320 10.735 10.769 0.6461 0.3366 1.5939 38537TIP3 OH272184 10.777 1.284 2.832 -0.3007 0.5554 0.5064 38537TIP3 H172185 10.818 1.368 2.852 -2.0941 2.0147 -1.4808 38537TIP3 H272186 10.687 1.294 2.862 -0.5066 -0.7409 0.3718 38538TIP3 OH272187 11.638 7.643 2.463 -0.1844 -0.4792 -0.1774 38538TIP3 H172188 11.613 7.579 2.529 -0.2177 -1.5319 -1.1798 38538TIP3 H272189 11.715 7.686 2.500 0.0493 -1.3334 0.3671 38539TIP3 OH272190 8.691 7.406 5.328 0.3661 -0.8185 0.2962 38539TIP3 H172191 8.659 7.487 5.366 -1.9653 -1.8184 0.5757 38539TIP3 H272192 8.763 7.434 5.270 -1.7603 1.7526 -1.3431 38540TIP3 OH272193 8.013 11.149 11.683 0.3861 0.1767 -0.0250 38540TIP3 H172194 8.076 11.132 11.613 0.8800 0.0585 0.4416 38540TIP3 H272195 8.061 11.132 11.764 -0.5396 -0.9037 0.3214 38541TIP3 OH272196 0.958 7.210 11.326 0.2370 -0.3812 0.8281 38541TIP3 H172197 1.054 7.208 11.329 0.2569 -2.3320 0.3931 38541TIP3 H272198 0.934 7.122 11.297 -1.7979 -1.2952 4.5558 38542TIP3 OH272199 2.684 0.608 0.564 -0.4156 -0.1552 -0.3307 38542TIP3 H172200 2.733 0.607 0.482 -0.7066 -0.5126 -0.5014 38542TIP3 H272201 2.710 0.689 0.607 0.6955 -0.5622 -0.2054 38543TIP3 OH272202 4.945 3.215 4.353 -0.5697 0.2955 -0.2253 38543TIP3 H172203 4.908 3.300 4.374 -2.4670 -0.4195 -0.4789 38543TIP3 H272204 4.891 3.182 4.281 1.1175 -0.4774 -1.2074 38544TIP3 OH272205 4.819 10.193 2.422 -0.0982 -0.2541 0.3362 38544TIP3 H172206 4.833 10.107 2.460 0.3702 0.0008 0.7434 38544TIP3 H272207 4.838 10.182 2.329 -0.8992 -0.7934 0.2299 38545TIP3 OH272208 0.072 11.061 8.936 -0.5419 0.4471 -0.2944 38545TIP3 H172209 0.108 11.149 8.944 0.9152 -0.1747 0.4829 38545TIP3 H272210 0.146 11.007 8.907 -0.9515 -0.7969 0.8463 38546TIP3 OH272211 9.501 9.217 0.968 -0.0061 0.2079 0.1414 38546TIP3 H172212 9.487 9.197 1.060 -2.3989 -0.3598 -0.2732 38546TIP3 H272213 9.452 9.149 0.921 0.3647 1.0418 -1.5329 38547TIP3 OH272214 5.562 1.771 11.449 -0.1522 0.6143 0.1084 38547TIP3 H172215 5.568 1.807 11.361 0.9837 1.4526 0.4946 38547TIP3 H272216 5.472 1.741 11.457 -0.4242 1.0366 -1.1382 38548TIP3 OH272217 8.745 11.215 12.149 0.4469 0.1158 -0.2403 38548TIP3 H172218 8.822 11.206 12.093 0.7542 0.8937 0.0426 38548TIP3 H272219 8.772 11.277 12.217 0.3256 -1.3370 1.1919 38549TIP3 OH272220 7.674 2.231 11.030 -0.1223 -0.1516 0.0389 38549TIP3 H172221 7.583 2.214 11.007 0.0459 -1.1305 0.0632 38549TIP3 H272222 7.669 2.284 11.110 -0.6670 0.2614 -0.2587 38550TIP3 OH272223 1.348 7.790 0.574 -0.3983 -0.0387 0.2050 38550TIP3 H172224 1.281 7.854 0.598 -0.4275 0.2857 -0.7354 38550TIP3 H272225 1.347 7.787 0.479 -0.2076 -1.2449 0.2178 38551TIP3 OH272226 2.238 11.475 9.961 -0.2597 0.1011 0.0856 38551TIP3 H172227 2.298 11.426 9.904 -1.2312 -0.6278 -0.3523 38551TIP3 H272228 2.168 11.413 9.979 -1.5667 1.3426 -0.5266 38552TIP3 OH272229 1.012 2.261 4.005 -0.5614 -0.1451 0.4213 38552TIP3 H172230 1.020 2.351 4.037 2.0429 0.6848 -2.1148 38552TIP3 H272231 0.923 2.255 3.970 -0.5341 1.7369 -0.0685 38553TIP3 OH272232 3.105 9.557 4.653 0.4046 -0.3545 0.9437 38553TIP3 H172233 3.140 9.606 4.579 1.4809 0.6687 2.0699 38553TIP3 H272234 3.013 9.544 4.633 0.7968 -0.6270 -0.8289 38554TIP3 OH272235 11.719 5.257 4.047 0.4899 0.4058 -0.3781 38554TIP3 H172236 11.744 5.182 3.992 0.0263 0.8944 -1.2671 38554TIP3 H272237 11.636 5.231 4.086 -0.3322 0.9434 -1.6990 38555TIP3 OH272238 5.450 0.281 -0.002 0.3777 0.5429 -0.5993 38555TIP3 H172239 5.534 0.277 0.044 0.4256 1.2558 -0.6093 38555TIP3 H272240 5.400 0.346 0.047 -0.0744 0.3096 -0.7526 38556TIP3 OH272241 8.504 3.951 8.507 0.2157 0.2314 0.6620 38556TIP3 H172242 8.416 3.920 8.487 0.5470 -0.9433 0.9504 38556TIP3 H272243 8.525 4.011 8.435 -0.8462 0.6070 0.6460 38557TIP3 OH272244 7.951 9.570 9.717 0.1432 -0.2833 0.5567 38557TIP3 H172245 7.876 9.550 9.661 0.8089 -1.8118 0.1516 38557TIP3 H272246 7.968 9.488 9.764 -0.4743 0.9913 3.1310 38558TIP3 OH272247 3.816 8.917 12.029 0.3781 -0.0302 0.3052 38558TIP3 H172248 3.749 8.858 12.065 0.2857 -0.4917 -0.6068 38558TIP3 H272249 3.822 8.988 12.094 2.2810 -2.2259 2.7437 38559TIP3 OH272250 5.615 4.599 10.310 -0.0636 -0.0076 -0.3861 38559TIP3 H172251 5.704 4.598 10.273 0.3366 0.5063 0.5131 38559TIP3 H272252 5.593 4.507 10.321 0.0103 -0.1614 -1.3907 38560TIP3 OH272253 3.570 10.682 0.667 -0.1088 0.1332 -0.0715 38560TIP3 H172254 3.661 10.652 0.665 -0.3130 -0.6012 0.9826 38560TIP3 H272255 3.540 10.674 0.577 0.4257 -1.0335 -0.1612 38561TIP3 OH272256 10.410 7.839 8.225 -0.3011 -0.3536 -0.7696 38561TIP3 H172257 10.475 7.906 8.203 -0.7221 1.2339 2.3035 38561TIP3 H272258 10.326 7.879 8.203 -0.4427 -0.8969 -1.2369 38562TIP3 OH272259 3.962 7.317 8.141 0.0294 -0.4373 -0.2234 38562TIP3 H172260 3.869 7.332 8.124 0.0436 -1.2815 -1.1799 38562TIP3 H272261 3.998 7.403 8.158 -1.3262 -0.2718 2.4004 38563TIP3 OH272262 1.789 11.711 10.873 0.1436 -0.1005 -0.6212 38563TIP3 H172263 1.713 11.654 10.866 -1.3226 1.9042 -6.0032 38563TIP3 H272264 1.763 11.778 10.937 -1.3288 -1.1387 -0.0954 38564TIP3 OH272265 5.189 10.567 12.050 0.1974 0.0480 -0.2292 38564TIP3 H172266 5.249 10.621 11.999 0.6888 -0.2795 -0.0046 38564TIP3 H272267 5.234 10.483 12.059 -0.4612 -0.3215 -0.3751 38565TIP3 OH272268 3.977 10.182 3.237 -0.2393 0.1918 -0.1111 38565TIP3 H172269 4.015 10.173 3.149 -1.6236 1.8050 -0.9350 38565TIP3 H272270 3.994 10.098 3.279 -0.1452 -0.8898 -2.1817 38566TIP3 OH272271 3.536 10.171 2.435 0.6237 0.0622 0.0225 38566TIP3 H172272 3.460 10.206 2.388 1.0708 -0.1156 -0.8554 38566TIP3 H272273 3.504 10.151 2.523 0.0673 1.5717 0.1849 38567TIP3 OH272274 1.380 4.744 3.467 0.1184 0.7529 0.1016 38567TIP3 H172275 1.435 4.682 3.514 0.2136 0.7469 -0.0178 38567TIP3 H272276 1.372 4.706 3.379 1.9716 2.0056 -0.6576 38568TIP3 OH272277 4.527 3.571 0.268 -0.7434 -0.2433 -0.0009 38568TIP3 H172278 4.438 3.586 0.299 -0.9553 -0.1646 -0.6362 38568TIP3 H272279 4.572 3.654 0.283 -1.7423 0.9576 -2.9332 38569TIP3 OH272280 6.329 0.619 12.530 -0.1497 0.2729 0.6743 38569TIP3 H172281 6.256 0.557 12.537 1.2382 -1.6388 -0.6399 38569TIP3 H272282 6.326 0.649 12.440 1.6257 -1.1553 0.0869 38570TIP3 OH272283 10.260 10.676 0.190 0.2253 -0.3284 0.9688 38570TIP3 H172284 10.219 10.688 0.104 -0.7642 1.8901 1.6861 38570TIP3 H272285 10.337 10.733 0.188 0.4921 -0.6686 1.3791 38571TIP3 OH272286 1.595 7.812 1.631 0.0925 0.2519 0.0686 38571TIP3 H172287 1.581 7.763 1.550 0.2153 -0.8434 0.6866 38571TIP3 H272288 1.564 7.900 1.611 1.2008 0.3217 -1.5328 38572TIP3 OH272289 6.459 6.895 3.532 0.0862 -0.0002 -0.2880 38572TIP3 H172290 6.454 6.974 3.586 -2.0252 1.2790 -2.1717 38572TIP3 H272291 6.547 6.860 3.549 0.3105 1.5192 2.2240 38573TIP3 OH272292 7.794 10.305 12.054 -0.2307 0.1949 0.4364 38573TIP3 H172293 7.767 10.261 11.973 -0.7429 -0.4397 0.9448 38573TIP3 H272294 7.884 10.278 12.067 0.0479 0.7720 -0.2341 38574TIP3 OH272295 8.601 5.045 1.369 0.1579 0.1129 -0.4905 38574TIP3 H172296 8.580 5.095 1.291 -0.0734 -0.3354 -0.7212 38574TIP3 H272297 8.590 4.954 1.342 1.0080 -0.0779 -0.2080 38575TIP3 OH272298 0.190 9.630 9.463 0.5062 0.0540 0.0701 38575TIP3 H172299 0.201 9.596 9.552 2.6427 0.1043 -0.1173 38575TIP3 H272300 0.218 9.558 9.406 -2.8777 -0.7831 -0.7414 38576TIP3 OH272301 5.098 11.912 1.712 0.4241 -0.0639 0.0178 38576TIP3 H172302 5.105 11.876 1.624 0.3254 0.2984 -0.1388 38576TIP3 H272303 5.015 11.959 1.712 0.4725 0.0222 0.2753 38577TIP3 OH272304 8.737 9.768 1.234 -0.0225 0.1707 0.1536 38577TIP3 H172305 8.816 9.782 1.182 -0.1637 -0.1175 -0.1470 38577TIP3 H272306 8.743 9.677 1.263 -0.3466 0.0799 -0.0574 38578TIP3 OH272307 6.562 7.535 9.879 0.4539 -0.3287 0.4527 38578TIP3 H172308 6.478 7.581 9.866 -0.1847 -1.4158 0.6019 38578TIP3 H272309 6.564 7.515 9.972 1.4870 0.7811 0.6936 38579TIP3 OH272310 2.075 6.241 1.170 0.1623 -0.2656 -0.4411 38579TIP3 H172311 2.050 6.257 1.261 1.7188 -0.1582 -0.0090 38579TIP3 H272312 2.077 6.328 1.130 -2.8594 -0.4564 -1.2952 38580TIP3 OH272313 4.624 6.625 1.775 -0.0974 -0.0576 0.3854 38580TIP3 H172314 4.614 6.624 1.870 0.7905 -0.1776 0.4797 38580TIP3 H272315 4.713 6.594 1.759 -0.7904 -1.7420 -0.5589 38581TIP3 OH272316 0.886 3.320 12.364 0.0178 0.2414 -0.2928 38581TIP3 H172317 0.969 3.326 12.316 0.4421 -1.0471 0.2339 38581TIP3 H272318 0.857 3.411 12.372 0.7516 0.6215 -1.5477 38582TIP3 OH272319 5.885 1.029 2.058 0.2334 0.0166 -0.4174 38582TIP3 H172320 5.897 1.008 1.965 -0.8319 0.2111 -0.6104 38582TIP3 H272321 5.891 1.124 2.062 -0.7552 0.0867 -0.4554 38583TIP3 OH272322 0.723 5.539 4.377 -0.4938 -0.4917 0.0021 38583TIP3 H172323 0.764 5.460 4.343 -1.6536 -1.3163 0.4584 38583TIP3 H272324 0.780 5.610 4.347 0.4460 -1.4659 -0.6103 38584TIP3 OH272325 1.977 10.463 0.858 -0.2517 0.2000 0.1960 38584TIP3 H172326 1.896 10.495 0.897 -0.5358 2.4244 -1.9901 38584TIP3 H272327 2.011 10.400 0.922 -2.2062 1.3190 2.5017 38585TIP3 OH272328 0.848 10.852 1.281 -0.0900 -0.2663 0.3116 38585TIP3 H172329 0.823 10.945 1.288 -0.3534 -0.1806 -1.4238 38585TIP3 H272330 0.819 10.826 1.194 -1.2325 -2.3623 1.2472 38586TIP3 OH272331 1.790 9.294 12.041 -0.0276 -0.3630 0.0041 38586TIP3 H172332 1.707 9.339 12.026 -0.9113 -0.9058 2.7806 38586TIP3 H272333 1.766 9.211 12.082 1.8754 -0.0819 1.8685 38587TIP3 OH272334 10.797 0.902 8.960 0.3939 0.2330 0.2504 38587TIP3 H172335 10.843 0.948 9.031 2.1918 -1.0505 -0.0074 38587TIP3 H272336 10.800 0.810 8.985 -2.0254 0.0599 0.1399 38588TIP3 OH272337 3.754 10.179 10.746 0.3461 0.5263 0.7230 38588TIP3 H172338 3.687 10.126 10.703 2.1472 -0.8443 -0.5782 38588TIP3 H272339 3.705 10.239 10.802 -1.9848 0.1257 -0.7356 38589TIP3 OH272340 4.652 5.653 12.023 0.0223 0.5646 0.1155 38589TIP3 H172341 4.698 5.570 12.011 -0.6554 -0.0937 1.7360 38589TIP3 H272342 4.721 5.719 12.021 0.9336 -0.2950 1.3541 38590TIP3 OH272343 11.526 3.768 8.885 0.1249 -0.3386 0.0623 38590TIP3 H172344 11.516 3.800 8.975 -1.2489 -0.6103 0.0417 38590TIP3 H272345 11.495 3.840 8.830 -0.2155 -0.6145 -0.1196 38591TIP3 OH272346 5.506 0.118 11.971 -0.0681 -0.2865 -0.9010 38591TIP3 H172347 5.451 0.115 11.893 -0.0636 1.5887 -1.0092 38591TIP3 H272348 5.563 0.194 11.957 1.7254 -1.4502 -0.2390 38592TIP3 OH272349 7.026 9.937 9.660 0.4141 -0.4859 0.0025 38592TIP3 H172350 7.076 9.926 9.579 -0.9124 -1.4830 -0.7341 38592TIP3 H272351 6.954 9.995 9.636 0.4312 -0.1729 0.6783 38593TIP3 OH272352 9.363 2.856 2.535 -0.0989 0.5857 -0.3291 38593TIP3 H172353 9.277 2.834 2.499 -0.3427 1.4755 -0.2960 38593TIP3 H272354 9.345 2.920 2.603 0.6813 1.6741 -1.1158 38594TIP3 OH272355 4.615 9.806 0.476 0.3339 -0.3011 0.0173 38594TIP3 H172356 4.584 9.732 0.425 1.1074 -1.1777 0.7641 38594TIP3 H272357 4.679 9.850 0.420 0.6852 -0.8596 -0.0239 38595TIP3 OH272358 7.354 7.680 2.228 0.2251 -0.6049 -0.1444 38595TIP3 H172359 7.377 7.703 2.138 -0.5715 -1.4607 -0.5781 38595TIP3 H272360 7.289 7.611 2.219 -2.0301 1.2385 1.0144 38596TIP3 OH272361 8.964 11.274 3.025 0.1872 0.2329 -0.1142 38596TIP3 H172362 9.002 11.208 2.966 2.2899 -0.4228 1.8061 38596TIP3 H272363 8.946 11.349 2.968 -1.0539 -1.4746 -2.1405 38597TIP3 OH272364 4.562 10.943 0.966 -0.7172 -0.5741 0.1815 38597TIP3 H172365 4.516 10.978 0.890 0.9084 -0.5713 -0.8529 38597TIP3 H272366 4.646 10.912 0.931 0.2050 -0.2713 2.0243 38598TIP3 OH272367 7.191 9.820 0.454 -0.6308 0.0045 -0.6078 38598TIP3 H172368 7.274 9.827 0.406 0.6915 1.4735 1.6968 38598TIP3 H272369 7.217 9.801 0.544 -2.7424 1.2649 0.3526 38599TIP3 OH272370 7.443 7.056 12.159 -0.2566 -0.2178 0.2044 38599TIP3 H172371 7.354 7.023 12.151 -0.0405 -0.8753 0.4278 38599TIP3 H272372 7.433 7.149 12.179 -0.9301 1.2243 -5.1975 38600TIP3 OH272373 0.400 8.344 11.925 -0.5171 -0.5443 -0.1092 38600TIP3 H172374 0.445 8.408 11.870 -0.9338 1.2242 1.4934 38600TIP3 H272375 0.324 8.391 11.958 -2.2221 -2.6919 -0.8028 38601TIP3 OH272376 9.698 11.834 12.512 -0.4039 -0.4438 -0.1945 38601TIP3 H172377 9.710 11.739 12.513 0.4534 -0.3891 2.1905 38601TIP3 H272378 9.711 11.861 12.604 -0.7655 1.9601 -0.7699 38602TIP3 OH272379 4.233 6.860 8.268 0.2225 -0.1910 0.8243 38602TIP3 H172380 4.172 6.930 8.244 0.3452 0.2234 1.6950 38602TIP3 H272381 4.306 6.905 8.311 0.6213 -0.7964 0.8001 38603TIP3 OH272382 5.123 1.712 10.647 0.1554 -0.4705 0.6422 38603TIP3 H172383 5.063 1.704 10.721 1.4634 2.5082 2.2177 38603TIP3 H272384 5.203 1.748 10.686 0.9445 1.1605 -2.1873 38604TIP3 OH272385 1.453 6.489 11.594 0.0392 -0.0307 -0.6272 38604TIP3 H172386 1.372 6.437 11.589 -0.3378 0.4791 0.0780 38604TIP3 H272387 1.513 6.445 11.534 -0.4257 -1.0176 -0.3891 38605TIP3 OH272388 6.369 9.578 2.545 -0.3839 -0.1129 -0.4018 38605TIP3 H172389 6.425 9.507 2.578 -0.7648 0.1623 0.8792 38605TIP3 H272390 6.288 9.570 2.595 0.2936 2.4325 1.2555 38606TIP3 OH272391 0.944 8.928 2.028 0.2031 -0.1118 -0.3173 38606TIP3 H172392 1.030 8.967 2.012 -0.4065 1.3756 -0.1379 38606TIP3 H272393 0.924 8.949 2.119 -1.9435 2.9978 -1.3366 38607TIP3 OH272394 3.309 9.836 8.813 -0.1690 -0.2962 0.4964 38607TIP3 H172395 3.379 9.773 8.795 2.0056 2.3584 -1.3503 38607TIP3 H272396 3.314 9.850 8.907 -0.2379 -2.2801 0.8378 38608TIP3 OH272397 2.256 4.642 12.753 0.3793 -0.1534 0.2272 38608TIP3 H172398 2.260 4.737 12.751 0.8906 -0.1698 0.2186 38608TIP3 H272399 2.177 4.620 12.703 -0.3001 0.2931 1.0877 38609TIP3 OH272400 5.175 10.850 4.121 0.2921 -0.3992 0.2162 38609TIP3 H172401 5.086 10.818 4.131 0.0571 -0.7041 -2.1968 38609TIP3 H272402 5.194 10.896 4.203 -2.1517 -0.1004 0.6741 38610TIP3 OH272403 3.045 11.313 12.119 -0.9301 0.2144 -0.0407 38610TIP3 H172404 3.050 11.408 12.104 0.9892 -0.1159 -1.8786 38610TIP3 H272405 2.961 11.288 12.081 -1.0098 1.0385 -0.4425 38611TIP3 OH272406 11.329 4.784 3.214 0.4424 -0.6006 0.1478 38611TIP3 H172407 11.269 4.857 3.208 -3.0932 -3.2588 -0.1376 38611TIP3 H272408 11.364 4.773 3.125 -1.9269 -1.3814 -0.7729 38612TIP3 OH272409 7.404 0.342 10.758 -0.1498 0.1519 -0.3969 38612TIP3 H172410 7.488 0.344 10.713 -0.0194 0.6964 -0.1361 38612TIP3 H272411 7.388 0.432 10.785 -0.0981 -0.1974 0.8908 38613TIP3 OH272412 1.100 4.417 2.174 0.2194 -0.2539 0.0030 38613TIP3 H172413 1.193 4.392 2.176 -0.0116 -1.1472 0.1549 38613TIP3 H272414 1.088 4.455 2.087 0.7614 0.0035 0.0329 38614TIP3 OH272415 3.507 4.780 12.800 -0.1760 -0.4078 -0.2499 38614TIP3 H172416 3.546 4.862 12.831 0.6843 -1.6684 2.2844 38614TIP3 H272417 3.534 4.774 12.708 1.1585 1.3371 -0.0221 38615TIP3 OH272418 2.331 4.645 2.388 0.4586 0.1783 0.1633 38615TIP3 H172419 2.405 4.591 2.416 1.2830 -0.1604 -2.3316 38615TIP3 H272420 2.270 4.645 2.462 1.3851 -2.4147 1.0146 38616TIP3 OH272421 0.899 5.727 9.895 -0.2805 -0.3276 0.2397 38616TIP3 H172422 0.827 5.664 9.897 -1.0632 0.5607 0.1811 38616TIP3 H272423 0.964 5.686 9.837 -0.0614 -1.8312 1.4922 38617TIP3 OH272424 8.490 9.956 12.817 -0.5938 -0.2055 0.1740 38617TIP3 H172425 8.427 9.974 12.748 -1.1865 0.9005 0.9628 38617TIP3 H272426 8.572 9.937 12.771 -1.0830 0.0528 -0.8276 38618TIP3 OH272427 9.007 2.884 10.891 0.0473 0.1063 0.2216 38618TIP3 H172428 8.943 2.814 10.903 -0.0532 0.1486 -0.0495 38618TIP3 H272429 9.021 2.886 10.796 -0.7634 1.1745 0.1075 38619TIP3 OH272430 0.156 7.331 1.963 0.3635 0.3396 -0.6892 38619TIP3 H172431 0.242 7.327 2.005 -1.0241 0.1981 2.3673 38619TIP3 H272432 0.168 7.283 1.881 1.8481 -5.4468 2.3409 38620TIP3 OH272433 2.565 2.460 1.122 0.0039 -0.3146 0.1210 38620TIP3 H172434 2.593 2.551 1.131 -0.5738 -0.0265 -0.9035 38620TIP3 H272435 2.477 2.465 1.086 -0.1640 -1.2793 0.3783 38621TIP3 OH272436 1.477 10.902 1.531 -0.8538 0.0234 -1.3825 38621TIP3 H172437 1.407 10.945 1.482 -0.5165 4.5581 1.6158 38621TIP3 H272438 1.557 10.943 1.499 -0.3546 0.7001 0.6202 38622TIP3 OH272439 10.783 3.488 10.260 0.0291 0.1672 0.4198 38622TIP3 H172440 10.876 3.505 10.246 -0.0028 -0.6089 -0.9351 38622TIP3 H272441 10.743 3.574 10.265 0.8261 0.5138 1.1722 38623TIP3 OH272442 7.962 3.413 1.075 0.3468 0.0235 0.5560 38623TIP3 H172443 7.971 3.501 1.111 -0.5969 0.4235 -0.1348 38623TIP3 H272444 8.001 3.355 1.140 -1.4057 0.6930 2.2872 38624TIP3 OH272445 9.819 5.359 10.959 0.0895 -0.0402 -0.5122 38624TIP3 H172446 9.738 5.319 10.927 0.7897 -0.6663 -1.5689 38624TIP3 H272447 9.858 5.292 11.015 -0.7274 0.7461 1.0680 38625TIP3 OH272448 11.707 0.578 8.927 -0.7359 -0.0590 -0.1687 38625TIP3 H172449 11.691 0.613 9.014 -2.1701 -2.5989 0.6901 38625TIP3 H272450 11.798 0.546 8.930 0.3718 2.7565 -0.7715 38626TIP3 OH272451 3.314 0.011 1.395 -0.1138 0.1139 0.8035 38626TIP3 H172452 3.299 0.056 1.478 0.8943 0.2563 0.9134 38626TIP3 H272453 3.361 0.074 1.341 0.7775 -0.5800 0.7465 38627TIP3 OH272454 5.744 9.083 11.333 0.4521 -0.0878 0.0467 38627TIP3 H172455 5.676 9.039 11.384 1.3033 0.1892 1.4862 38627TIP3 H272456 5.803 9.120 11.399 1.0659 1.1519 -1.1438 38628TIP3 OH272457 1.829 8.510 3.328 0.3612 0.3565 0.0214 38628TIP3 H172458 1.860 8.600 3.327 0.7129 0.2352 -0.8686 38628TIP3 H272459 1.741 8.515 3.365 1.3789 0.7096 2.5924 38629TIP3 OH272460 2.619 7.347 10.842 0.4149 -0.2607 0.4955 38629TIP3 H172461 2.651 7.276 10.787 0.0488 -0.1160 0.0874 38629TIP3 H272462 2.526 7.325 10.857 -0.3194 1.2309 -1.4614 38630TIP3 OH272463 8.932 6.876 11.775 -0.4322 -0.1473 -0.1763 38630TIP3 H172464 8.932 6.951 11.834 -1.0084 -0.9966 0.9494 38630TIP3 H272465 8.910 6.801 11.831 0.3408 -1.1994 -1.2156 38631TIP3 OH272466 3.619 9.914 8.627 -0.0160 0.0079 -0.2338 38631TIP3 H172467 3.609 9.820 8.617 1.8686 -0.3285 0.5364 38631TIP3 H272468 3.714 9.928 8.627 -0.2530 1.9620 -0.7728 38632TIP3 OH272469 3.259 10.657 11.098 -0.4434 -0.4108 0.2184 38632TIP3 H172470 3.257 10.749 11.072 0.3178 -0.7508 -1.1200 38632TIP3 H272471 3.202 10.613 11.036 -3.3009 -0.4916 2.6664 38633TIP3 OH272472 0.460 9.884 4.247 0.2461 0.0646 -0.1840 38633TIP3 H172473 0.369 9.870 4.273 -0.1451 0.4138 -1.2947 38633TIP3 H272474 0.497 9.796 4.244 -0.3845 -0.1912 -0.8444 38634TIP3 OH272475 9.306 6.400 4.442 -0.6345 0.5881 -0.3535 38634TIP3 H172476 9.276 6.379 4.531 -0.0661 -1.7509 -0.6343 38634TIP3 H272477 9.228 6.395 4.388 -0.6878 0.2047 -0.2425 38635TIP3 OH272478 1.279 3.897 0.936 0.3936 0.1793 0.6960 38635TIP3 H172479 1.274 3.856 0.850 0.4362 -1.2920 1.3594 38635TIP3 H272480 1.269 3.991 0.919 -0.9424 -0.1940 -0.7704 38636TIP3 OH272481 11.386 9.291 9.707 -0.0386 0.2772 0.1716 38636TIP3 H172482 11.348 9.248 9.630 0.1301 -0.2234 0.3671 38636TIP3 H272483 11.471 9.248 9.719 -0.7958 -0.8819 1.6883 38637TIP3 OH272484 10.417 7.623 1.303 -0.2727 0.6538 -0.0974 38637TIP3 H172485 10.508 7.622 1.334 -0.3829 0.3363 0.2139 38637TIP3 H272486 10.369 7.569 1.366 -0.6696 0.7798 -0.2896 38638TIP3 OH272487 10.386 8.792 12.583 -0.0732 -0.8424 0.1673 38638TIP3 H172488 10.368 8.731 12.511 -2.9663 -1.3607 1.1683 38638TIP3 H272489 10.312 8.852 12.581 1.1706 0.7882 1.1156 38639TIP3 OH272490 8.353 10.309 8.008 -0.5734 -0.1510 -0.1773 38639TIP3 H172491 8.330 10.223 7.972 3.3125 -0.8330 -1.5832 38639TIP3 H272492 8.440 10.296 8.046 -0.7901 2.7151 1.5885 38640TIP3 OH272493 2.766 6.227 8.733 0.4867 -0.0880 0.2074 38640TIP3 H172494 2.685 6.256 8.775 2.0915 1.5002 2.4109 38640TIP3 H272495 2.824 6.303 8.739 1.7100 -0.6703 -2.6718 38641TIP3 OH272496 0.157 1.167 1.877 0.5820 -0.1867 -0.0668 38641TIP3 H172497 0.130 1.254 1.850 0.3050 -0.5573 -1.0385 38641TIP3 H272498 0.162 1.172 1.972 -2.6563 0.0292 0.2252 38642TIP3 OH272499 10.803 6.307 8.674 -0.2003 -0.4263 -0.9009 38642TIP3 H172500 10.819 6.399 8.652 -1.1594 0.3363 1.3452 38642TIP3 H272501 10.710 6.294 8.658 -0.5649 -0.3127 0.9502 38643TIP3 OH272502 3.654 8.755 12.260 -0.3158 -0.0995 -0.0646 38643TIP3 H172503 3.560 8.746 12.251 -0.6961 2.4233 0.6427 38643TIP3 H272504 3.674 8.714 12.344 -1.4049 2.3711 1.5088 38644TIP3 OH272505 9.801 10.426 11.980 0.0510 -0.0988 0.1339 38644TIP3 H172506 9.843 10.409 12.064 0.3478 -0.0393 0.0001 38644TIP3 H272507 9.727 10.483 12.002 0.2194 0.0474 0.3370 38645TIP3 OH272508 9.393 7.428 11.080 -0.2803 0.9649 0.3912 38645TIP3 H172509 9.414 7.515 11.048 -1.5780 1.1988 0.1333 38645TIP3 H272510 9.336 7.390 11.012 0.2196 -0.0680 0.5199 38646TIP3 OH272511 6.131 1.865 10.681 0.2868 -0.2403 0.2071 38646TIP3 H172512 6.125 1.956 10.652 3.9674 0.3931 0.9958 38646TIP3 H272513 6.212 1.832 10.642 0.1969 -2.4988 1.7302 38647TIP3 OH272514 1.289 5.959 1.563 -0.4860 -0.7808 -0.7276 38647TIP3 H172515 1.347 6.000 1.627 0.3640 -0.8251 -1.4387 38647TIP3 H272516 1.329 5.980 1.478 -2.7525 1.1564 -1.4238 38648TIP3 OH272517 11.565 8.993 3.125 0.3724 0.1967 0.1451 38648TIP3 H172518 11.622 8.995 3.202 0.6613 -1.0225 -0.0172 38648TIP3 H272519 11.623 9.015 3.052 0.5221 -0.4556 0.0570 38649TIP3 OH272520 0.713 0.755 0.996 -0.0014 0.2554 0.2974 38649TIP3 H172521 0.701 0.839 0.950 -0.3242 0.0840 0.0693 38649TIP3 H272522 0.640 0.751 1.058 0.5673 0.6026 1.0208 38650TIP3 OH272523 8.273 1.356 8.258 0.2399 -0.0059 -0.2597 38650TIP3 H172524 8.254 1.381 8.167 -0.3246 1.9231 0.3420 38650TIP3 H272525 8.288 1.439 8.303 1.2493 -0.9739 1.2692 38651TIP3 OH272526 6.794 1.914 8.216 -0.2503 -0.1443 0.0669 38651TIP3 H172527 6.768 1.823 8.229 -0.0243 -0.3380 -0.7641 38651TIP3 H272528 6.714 1.965 8.229 0.0095 -0.2529 2.5399 38652TIP3 OH272529 7.041 7.218 8.791 -0.4405 -0.1188 0.0402 38652TIP3 H172530 7.135 7.238 8.793 -0.6259 0.8385 0.0726 38652TIP3 H272531 7.031 7.157 8.719 0.3997 -1.3852 0.9405 38653TIP3 OH272532 8.760 10.933 8.049 0.4111 -0.1220 0.3803 38653TIP3 H172533 8.841 10.895 8.017 -0.3658 -1.4790 -0.0399 38653TIP3 H272534 8.768 10.933 8.144 0.4788 -1.2606 0.3863 38654TIP3 OH272535 10.390 4.048 3.017 0.3040 -0.4677 0.8716 38654TIP3 H172536 10.472 3.999 3.027 0.7098 0.2228 1.0052 38654TIP3 H272537 10.346 4.005 2.944 1.2952 -0.1806 0.0772 38655TIP3 OH272538 1.037 8.136 10.795 -0.2062 0.1736 -0.9541 38655TIP3 H172539 1.077 8.106 10.714 -1.1156 0.4902 -1.5477 38655TIP3 H272540 0.965 8.193 10.766 -0.2629 0.6533 0.0833 38656TIP3 OH272541 8.405 4.447 12.480 -0.0663 0.0654 -0.1513 38656TIP3 H172542 8.486 4.431 12.529 0.2764 0.9729 -0.3934 38656TIP3 H272543 8.422 4.409 12.393 0.8939 1.9188 -0.8529 38657TIP3 OH272544 5.853 3.036 10.799 -0.1013 0.0622 0.2447 38657TIP3 H172545 5.765 3.066 10.778 0.6163 1.2709 -1.2232 38657TIP3 H272546 5.899 3.114 10.831 0.0290 -0.8834 2.5900 38658TIP3 OH272547 0.268 2.518 0.858 -0.2422 0.8580 -0.3958 38658TIP3 H172548 0.175 2.500 0.845 -0.3662 0.6230 0.7098 38658TIP3 H272549 0.276 2.613 0.851 -0.7315 0.9647 0.4549 38659TIP3 OH272550 8.336 3.652 0.620 0.1300 -0.1523 0.7146 38659TIP3 H172551 8.253 3.618 0.653 -0.7350 1.5743 0.4510 38659TIP3 H272552 8.357 3.726 0.678 0.1374 1.0220 -0.7037 38660TIP3 OH272553 4.622 5.518 12.709 -0.2925 -0.3420 0.4601 38660TIP3 H172554 4.529 5.543 12.710 0.1053 1.2174 1.0066 38660TIP3 H272555 4.668 5.599 12.686 0.9414 -1.0932 0.2130 38661TIP3 OH272556 3.658 5.054 12.837 -0.5642 0.4527 0.5789 38661TIP3 H172557 3.621 5.066 12.749 1.4353 -1.1276 -0.5740 38661TIP3 H272558 3.619 5.124 12.889 -2.0508 1.2705 -1.4782 38662TIP3 OH272559 10.117 5.906 2.528 -0.2185 0.1801 -0.2820 38662TIP3 H172560 10.022 5.917 2.523 -0.2184 1.3505 1.4740 38662TIP3 H272561 10.152 5.985 2.488 -0.0444 0.9096 1.2491 38663TIP3 OH272562 6.066 6.689 1.803 -0.1992 0.0316 -0.0332 38663TIP3 H172563 6.017 6.724 1.728 -0.4020 1.2017 0.6138 38663TIP3 H272564 6.156 6.682 1.772 -0.1994 0.9273 -0.2685 38664TIP3 OH272565 2.270 9.975 1.274 -0.1422 0.3248 -0.3083 38664TIP3 H172566 2.239 9.887 1.256 2.1619 -1.4661 3.2685 38664TIP3 H272567 2.214 10.007 1.345 2.8714 -1.1706 3.0719 38665TIP3 OH272568 3.424 7.372 4.992 0.0559 0.3439 0.4231 38665TIP3 H172569 3.515 7.388 4.968 0.2129 -1.2208 -0.1574 38665TIP3 H272570 3.423 7.280 5.021 -1.7915 -0.5543 -2.1492 38666TIP3 OH272571 5.624 7.103 3.687 -0.0117 -0.2486 -0.2466 38666TIP3 H172572 5.703 7.074 3.641 -0.5894 -0.4097 -1.1783 38666TIP3 H272573 5.563 7.029 3.679 0.5181 -1.0811 2.5013 38667TIP3 OH272574 9.925 11.569 10.373 0.3067 0.4550 -0.3001 38667TIP3 H172575 9.836 11.540 10.353 -0.4540 0.4096 2.6768 38667TIP3 H272576 9.916 11.663 10.387 0.7185 0.4397 0.0642 38668TIP3 OH272577 7.399 6.736 11.173 -0.0184 0.1063 0.1204 38668TIP3 H172578 7.343 6.771 11.242 -0.0742 -1.0146 0.6711 38668TIP3 H272579 7.409 6.808 11.111 -3.2703 -0.0721 -0.7812 38669TIP3 OH272580 10.322 7.724 1.079 0.2911 0.4683 0.0783 38669TIP3 H172581 10.340 7.640 1.036 -2.1401 -1.0762 1.7897 38669TIP3 H272582 10.346 7.710 1.171 0.5980 1.9382 0.2510 38670TIP3 OH272583 6.238 5.433 0.992 -0.4425 -0.0018 0.5990 38670TIP3 H172584 6.246 5.518 1.035 -1.4733 -0.7012 2.2333 38670TIP3 H272585 6.293 5.374 1.043 0.0493 -0.4080 -0.3586 38671TIP3 OH272586 5.471 1.000 1.566 0.3550 -0.3270 -0.0319 38671TIP3 H172587 5.542 0.940 1.589 1.1961 -0.1402 -1.9629 38671TIP3 H272588 5.410 0.948 1.514 0.8897 0.3651 -1.3836 38672TIP3 OH272589 5.305 10.679 1.254 -0.7961 -0.0365 0.6453 38672TIP3 H172590 5.235 10.744 1.248 0.2753 1.1692 0.8500 38672TIP3 H272591 5.293 10.640 1.340 -2.1945 -1.0227 0.0407 38673TIP3 OH272592 3.783 3.189 1.792 -0.2031 0.3500 -0.2523 38673TIP3 H172593 3.733 3.266 1.765 -2.8143 -0.5154 1.7256 38673TIP3 H272594 3.727 3.145 1.856 2.0219 -2.1768 0.1316 38674TIP3 OH272595 2.336 1.433 2.543 0.3818 -0.5793 -0.9558 38674TIP3 H172596 2.303 1.403 2.628 1.0101 0.0608 -0.4689 38674TIP3 H272597 2.261 1.476 2.502 -0.0759 -1.3672 -0.9654 38675TIP3 OH272598 8.683 10.140 3.948 0.0956 0.1031 -0.4169 38675TIP3 H172599 8.651 10.109 4.032 1.2773 0.6715 0.2763 38675TIP3 H272600 8.640 10.084 3.883 0.3041 -1.3432 0.6447 38676TIP3 OH272601 10.418 7.279 8.532 -0.0301 -0.3297 0.3505 38676TIP3 H172602 10.427 7.354 8.590 0.6918 -0.8349 0.9065 38676TIP3 H272603 10.353 7.223 8.574 -0.3342 -0.1666 0.0984 38677TIP3 OH272604 2.585 1.018 12.034 0.0627 0.2012 -0.4464 38677TIP3 H172605 2.551 1.066 12.110 -3.4800 -1.5139 -0.7339 38677TIP3 H272606 2.546 1.063 11.959 0.3271 -0.4388 -0.9759 38678TIP3 OH272607 3.505 8.630 1.438 0.5399 -0.4234 0.0983 38678TIP3 H172608 3.471 8.550 1.399 -0.8545 -0.1262 0.6606 38678TIP3 H272609 3.478 8.699 1.377 2.1302 -0.3894 -0.6262 38679TIP3 OH272610 8.533 2.567 11.233 0.2049 -0.0168 0.3269 38679TIP3 H172611 8.499 2.627 11.299 0.5703 -0.2592 0.7419 38679TIP3 H272612 8.473 2.575 11.159 1.3748 2.4510 -0.4832 38680TIP3 OH272613 11.522 6.949 2.614 -0.4590 1.0805 -0.3082 38680TIP3 H172614 11.609 6.953 2.573 -0.7821 0.3770 -1.1104 38680TIP3 H272615 11.511 7.034 2.655 1.0939 0.7730 0.8452 38681TIP3 OH272616 2.535 5.327 0.266 0.0349 -0.2412 0.3653 38681TIP3 H172617 2.556 5.269 0.193 -0.2373 -0.3970 0.4095 38681TIP3 H272618 2.497 5.404 0.226 2.6688 1.0188 0.0956 38682TIP3 OH272619 3.650 4.978 0.700 -0.1099 0.1278 -0.5708 38682TIP3 H172620 3.687 4.960 0.614 0.7668 -0.1645 -0.1367 38682TIP3 H272621 3.616 5.067 0.693 0.6400 0.3881 -0.9884 38683TIP3 OH272622 3.009 11.330 4.383 0.4082 -0.4914 -0.7815 38683TIP3 H172623 2.921 11.319 4.347 -0.0871 1.0213 -0.1215 38683TIP3 H272624 3.000 11.308 4.476 0.6604 -0.0783 -0.6568 38684TIP3 OH272625 4.610 7.555 10.626 0.1580 -0.3394 -0.5808 38684TIP3 H172626 4.670 7.483 10.607 0.3424 0.1693 -2.0977 38684TIP3 H272627 4.651 7.632 10.587 1.0202 1.0933 2.7878 38685TIP3 OH272628 3.370 2.787 9.376 0.3398 0.3554 -0.2312 38685TIP3 H172629 3.457 2.750 9.391 0.2689 0.7943 1.4213 38685TIP3 H272630 3.311 2.727 9.422 -0.0022 1.2037 0.4710 38686TIP3 OH272631 5.779 0.877 11.713 -0.2133 -0.3059 -0.4293 38686TIP3 H172632 5.771 0.906 11.623 -1.3286 1.4826 0.1925 38686TIP3 H272633 5.869 0.846 11.721 1.0243 2.7100 -1.2830 38687TIP3 OH272634 3.182 11.475 2.845 0.3412 0.4379 0.2800 38687TIP3 H172635 3.136 11.555 2.818 0.0775 0.5491 1.0279 38687TIP3 H272636 3.114 11.407 2.845 0.2864 0.4848 0.8566 38688TIP3 OH272637 5.672 6.071 3.037 -0.5144 0.0994 0.2108 38688TIP3 H172638 5.649 6.087 3.128 0.2040 2.6243 0.0167 38688TIP3 H272639 5.765 6.050 3.040 -1.0250 -2.4143 0.2512 38689TIP3 OH272640 11.631 7.512 3.617 0.1805 -0.0284 0.0385 38689TIP3 H172641 11.662 7.595 3.581 -0.9073 0.0056 -0.8500 38689TIP3 H272642 11.573 7.536 3.689 0.4263 -0.0439 0.2444 38690TIP3 OH272643 9.150 10.251 9.443 0.0111 -0.1384 -0.0940 38690TIP3 H172644 9.075 10.285 9.492 -0.4774 0.9712 -1.5218 38690TIP3 H272645 9.180 10.176 9.494 0.1893 1.5233 2.4073 38691TIP3 OH272646 1.960 5.343 8.735 -0.1421 -0.6964 0.0845 38691TIP3 H172647 1.946 5.367 8.643 1.4872 0.0454 -0.0061 38691TIP3 H272648 1.962 5.427 8.782 1.7627 -0.8374 0.3491 38692TIP3 OH272649 0.275 0.091 10.711 0.6827 -0.2963 -0.3148 38692TIP3 H172650 0.266 0.002 10.677 -2.7129 0.4859 -1.9144 38692TIP3 H272651 0.272 0.146 10.633 -3.1331 1.4052 0.8230 38693TIP3 OH272652 5.364 1.659 3.960 -0.3996 -0.1841 0.0316 38693TIP3 H172653 5.321 1.731 3.913 -0.9564 -1.7104 -1.9133 38693TIP3 H272654 5.308 1.644 4.036 -0.8711 0.7158 -0.1166 38694TIP3 OH272655 0.423 4.439 9.018 0.9665 -0.7156 -0.2645 38694TIP3 H172656 0.463 4.501 8.957 -1.6886 -0.1979 -1.6624 38694TIP3 H272657 0.394 4.494 9.092 -0.4586 -0.3786 -1.0267 38695TIP3 OH272658 10.259 9.238 12.619 0.2107 -0.3442 0.5894 38695TIP3 H172659 10.353 9.257 12.611 -0.2185 1.1988 -1.8933 38695TIP3 H272660 10.254 9.142 12.627 1.9298 -0.6130 -1.0337 38696TIP3 OH272661 5.940 5.206 12.275 0.0466 -0.0770 0.3113 38696TIP3 H172662 6.027 5.168 12.291 0.2997 0.5528 0.4542 38696TIP3 H272663 5.950 5.253 12.192 -0.8365 -2.0435 -0.9700 38697TIP3 OH272664 10.221 11.296 12.111 -0.3451 0.3044 -0.4518 38697TIP3 H172665 10.151 11.233 12.097 -0.6576 0.2869 1.0759 38697TIP3 H272666 10.191 11.376 12.068 -2.2323 0.9034 1.8263 38698TIP3 OH272667 11.708 7.592 0.652 0.1396 0.4254 -0.1345 38698TIP3 H172668 11.719 7.636 0.737 0.9225 -1.0250 0.5476 38698TIP3 H272669 11.776 7.630 0.597 0.8588 0.0350 0.4691 38699TIP3 OH272670 8.112 9.031 0.542 -0.0061 -0.4768 0.7368 38699TIP3 H172671 8.177 9.079 0.490 0.5980 -0.1618 1.7507 38699TIP3 H272672 8.081 8.962 0.483 -0.3054 0.6587 -0.4712 38700TIP3 OH272673 5.613 1.083 3.813 0.2457 0.2540 -0.1516 38700TIP3 H172674 5.563 1.131 3.747 -2.3639 0.1837 1.5820 38700TIP3 H272675 5.696 1.130 3.820 -0.8099 2.3757 -1.0141 38701TIP3 OH272676 9.444 9.042 2.509 -0.2655 0.2552 -0.4995 38701TIP3 H172677 9.427 8.950 2.485 -2.9634 0.5899 -0.1623 38701TIP3 H272678 9.539 9.050 2.505 0.2050 -2.9574 0.8711 38702TIP3 OH272679 9.047 7.379 11.201 0.2478 -0.2633 0.3884 38702TIP3 H172680 9.106 7.446 11.237 -1.4239 0.1244 2.6928 38702TIP3 H272681 8.972 7.429 11.167 -0.5028 -0.8469 1.1165 38703TIP3 OH272682 11.476 4.752 11.962 0.3625 0.2746 0.4239 38703TIP3 H172683 11.436 4.838 11.951 -0.2207 -0.0585 -0.0910 38703TIP3 H272684 11.568 4.771 11.983 -0.1305 1.0670 2.0848 38704TIP3 OH272685 0.537 4.706 11.542 -0.3579 -0.1127 0.6531 38704TIP3 H172686 0.450 4.747 11.543 -0.6247 -0.4061 -2.3509 38704TIP3 H272687 0.598 4.780 11.549 -0.8233 0.2340 1.1648 38705TIP3 OH272688 7.022 1.607 0.071 0.2383 0.1225 -0.4168 38705TIP3 H172689 7.008 1.516 0.095 1.7418 -0.3303 -1.0979 38705TIP3 H272690 6.990 1.613 -0.019 -1.6503 0.7965 0.2445 38706TIP3 OH272691 1.544 4.371 10.062 -0.1750 -0.4335 0.0403 38706TIP3 H172692 1.591 4.400 9.984 0.1844 -0.4252 0.2536 38706TIP3 H272693 1.533 4.277 10.050 -0.7464 -0.3199 -0.3424 38707TIP3 OH272694 3.894 4.408 11.267 -0.3508 0.0889 0.0895 38707TIP3 H172695 3.914 4.496 11.237 -0.5726 -0.0213 -0.3847 38707TIP3 H272696 3.929 4.404 11.356 1.0724 0.1352 -0.4508 38708TIP3 OH272697 0.109 11.579 11.532 0.2771 1.0851 -0.2188 38708TIP3 H172698 0.069 11.492 11.538 0.2989 1.0069 -1.0156 38708TIP3 H272699 0.043 11.638 11.567 0.3922 0.7131 0.6444 38709TIP3 OH272700 5.527 8.646 11.981 0.5516 0.1461 0.2654 38709TIP3 H172701 5.597 8.704 12.012 -0.3925 0.1678 2.6153 38709TIP3 H272702 5.447 8.699 11.990 0.0104 -0.5167 -0.5304 38710TIP3 OH272703 0.055 3.141 10.598 0.0469 0.6714 0.1156 38710TIP3 H172704 0.083 3.209 10.660 -0.2042 0.1141 0.8449 38710TIP3 H272705 0.100 3.164 10.516 0.8454 1.0790 0.6564 38711TIP3 OH272706 7.065 10.808 2.856 -0.0539 -0.5538 0.0045 38711TIP3 H172707 7.034 10.778 2.941 -1.6098 -2.2661 -1.0968 38711TIP3 H272708 7.125 10.740 2.827 -0.0616 -0.3261 -0.5661 38712TIP3 OH272709 8.466 1.216 2.523 0.1381 -0.3732 -0.3520 38712TIP3 H172710 8.415 1.176 2.452 -2.0218 -1.6135 1.7604 38712TIP3 H272711 8.403 1.270 2.570 1.1441 -0.6420 1.3907 38713TIP3 OH272712 9.606 2.679 10.056 -0.2400 -0.4036 0.1322 38713TIP3 H172713 9.627 2.611 10.120 1.0124 -0.6553 -0.5340 38713TIP3 H272714 9.564 2.631 9.983 1.5174 -0.6395 -0.7674 38714TIP3 OH272715 3.772 4.034 12.834 0.1596 0.3800 -0.6079 38714TIP3 H172716 3.841 4.093 12.865 -0.3028 0.4711 0.2950 38714TIP3 H272717 3.788 3.951 12.880 -0.4520 0.4710 -0.2131 38715TIP3 OH272718 6.483 10.435 3.461 0.3507 -0.5092 -0.2417 38715TIP3 H172719 6.432 10.515 3.470 0.0236 -0.6532 -0.7459 38715TIP3 H272720 6.446 10.392 3.383 -1.0708 -2.2779 1.3087 38716TIP3 OH272721 8.313 1.690 3.252 0.6991 0.5212 0.4421 38716TIP3 H172722 8.263 1.609 3.256 0.0480 0.9426 3.5055 38716TIP3 H272723 8.320 1.719 3.343 2.2522 3.1078 -0.3730 38717TIP3 OH272724 0.335 9.314 9.130 -0.1776 0.1369 0.3513 38717TIP3 H172725 0.244 9.298 9.157 -0.7510 -1.2264 -2.1304 38717TIP3 H272726 0.328 9.361 9.047 1.1956 -2.9776 -1.7005 38718TIP3 OH272727 8.138 7.067 2.857 0.0870 0.1233 0.0665 38718TIP3 H172728 8.216 7.061 2.913 -0.3136 -2.4538 0.4935 38718TIP3 H272729 8.172 7.089 2.771 1.1271 0.5170 0.5581 38719TIP3 OH272730 6.984 4.378 10.685 0.0944 -0.2519 0.2035 38719TIP3 H172731 7.015 4.468 10.676 -3.0930 0.7440 -2.7427 38719TIP3 H272732 6.955 4.371 10.776 -0.1598 1.8936 0.3156 38720TIP3 OH272733 1.218 10.940 0.114 0.2687 0.2883 0.1234 38720TIP3 H172734 1.177 11.026 0.130 1.0198 0.9794 -1.4515 38720TIP3 H272735 1.148 10.877 0.131 -0.7759 1.3070 -0.2379 38721TIP3 OH272736 7.043 1.576 10.578 -0.0220 0.2744 0.3769 38721TIP3 H172737 6.972 1.515 10.555 -0.5861 1.1843 -0.3644 38721TIP3 H272738 7.114 1.553 10.518 0.0927 -0.2457 0.7104 38722TIP3 OH272739 11.225 2.410 12.064 0.0755 0.0144 -0.5772 38722TIP3 H172740 11.159 2.451 12.007 0.2418 -1.1291 -1.6316 38722TIP3 H272741 11.232 2.469 12.139 -3.0015 -0.4115 0.1583 38723TIP3 OH272742 10.950 0.357 8.400 0.3751 0.2840 0.0910 38723TIP3 H172743 10.876 0.389 8.452 -0.3334 -1.7028 0.3849 38723TIP3 H272744 10.949 0.411 8.322 -0.2923 1.4594 0.8711 38724TIP3 OH272745 5.452 7.677 4.439 -0.4979 -0.0248 0.0657 38724TIP3 H172746 5.504 7.620 4.383 1.3414 0.0528 1.6042 38724TIP3 H272747 5.389 7.617 4.480 -1.2054 -0.2383 -1.2628 38725TIP3 OH272748 5.828 6.198 0.722 0.3485 0.1020 -0.1012 38725TIP3 H172749 5.890 6.254 0.770 -0.2077 1.1768 -0.5837 38725TIP3 H272750 5.761 6.259 0.691 -0.0407 -0.7837 -1.0417 38726TIP3 OH272751 3.614 11.134 3.048 0.3647 -0.0860 0.7139 38726TIP3 H172752 3.569 11.068 2.996 -0.5847 1.3785 -0.4215 38726TIP3 H272753 3.651 11.086 3.122 -0.3557 -1.8459 -0.0177 38727TIP3 OH272754 6.385 1.318 4.085 0.0591 -0.2919 0.3403 38727TIP3 H172755 6.423 1.292 4.169 1.0309 0.5634 0.1979 38727TIP3 H272756 6.299 1.277 4.083 0.2073 -0.7009 1.5523 38728TIP3 OH272757 1.861 4.703 9.319 0.0559 -0.0729 0.7028 38728TIP3 H172758 1.929 4.760 9.284 2.0941 -1.3945 2.3103 38728TIP3 H272759 1.784 4.760 9.328 1.6048 2.0815 0.9790 38729TIP3 OH272760 9.849 10.886 11.748 0.4005 -0.1478 0.3900 38729TIP3 H172761 9.940 10.887 11.779 0.4267 -0.8795 0.3497 38729TIP3 H272762 9.838 10.971 11.706 0.6238 0.5456 1.6583 38730TIP3 OH272763 9.829 5.993 2.564 -0.2847 -0.2019 0.1428 38730TIP3 H172764 9.842 6.087 2.573 0.6829 -0.4087 1.0115 38730TIP3 H272765 9.789 5.983 2.478 0.0223 0.9565 -0.1527 38731TIP3 OH272766 8.205 1.126 2.098 0.1928 -1.1597 -0.3609 38731TIP3 H172767 8.197 1.212 2.057 0.3467 -0.8970 0.1577 38731TIP3 H272768 8.274 1.082 2.048 -0.0016 -1.0521 -0.7329 38732TIP3 OH272769 3.217 7.180 0.073 -0.7779 -0.5789 -0.7526 38732TIP3 H172770 3.214 7.148 -0.017 2.2150 -0.7633 -0.8813 38732TIP3 H272771 3.309 7.180 0.096 -1.3792 0.1203 2.1254 38733TIP3 OH272772 5.691 10.491 12.304 -0.2150 -0.2158 -0.0781 38733TIP3 H172773 5.620 10.552 12.323 -0.6877 -0.0751 -2.0327 38733TIP3 H272774 5.655 10.432 12.238 1.1429 -0.8480 -0.3050 38734TIP3 OH272775 6.586 1.052 10.490 -0.2553 0.3088 0.5226 38734TIP3 H172776 6.674 1.079 10.516 0.1009 1.7846 -1.9037 38734TIP3 H272777 6.583 0.958 10.510 1.7069 0.3129 1.0786 38735TIP3 OH272778 4.220 3.712 2.955 0.2955 -0.3713 0.7589 38735TIP3 H172779 4.169 3.695 3.034 0.1125 -1.0089 0.5129 38735TIP3 H272780 4.155 3.739 2.890 0.5053 0.6449 0.9594 38736TIP3 OH272781 10.131 7.186 1.874 -0.4566 -0.2623 -0.0221 38736TIP3 H172782 10.189 7.111 1.884 -0.2932 -0.1949 -0.4110 38736TIP3 H272783 10.118 7.194 1.779 1.4201 1.5970 -0.2068 38737TIP3 OH272784 2.363 4.826 2.023 -0.6298 -0.1160 0.3410 38737TIP3 H172785 2.368 4.881 2.100 -0.5970 -0.3576 0.5128 38737TIP3 H272786 2.357 4.887 1.950 -0.9363 0.1109 0.5537 38738TIP3 OH272787 0.317 8.766 1.423 -0.5808 -0.4970 -0.3227 38738TIP3 H172788 0.243 8.721 1.463 -1.7038 1.1985 -0.4145 38738TIP3 H272789 0.294 8.773 1.330 -2.2595 3.4332 0.2052 38739TIP3 OH272790 10.683 5.366 12.856 0.1817 -0.0857 -0.5533 38739TIP3 H172791 10.702 5.387 12.948 -1.5709 -2.0673 0.3497 38739TIP3 H272792 10.605 5.418 12.836 1.4449 1.5455 -1.4994 38740TIP3 OH272793 0.390 11.105 10.465 0.7126 -0.2131 0.6179 38740TIP3 H172794 0.435 11.189 10.477 -1.2324 0.9437 0.2617 38740TIP3 H272795 0.328 11.121 10.394 -0.8384 -1.4604 1.6399 38741TIP3 OH272796 1.517 11.583 2.571 0.4878 -0.0086 -0.2465 38741TIP3 H172797 1.455 11.549 2.636 -0.7809 -0.4643 -1.6269 38741TIP3 H272798 1.465 11.591 2.491 1.5686 2.1636 -0.8016 38742TIP3 OH272799 9.891 7.587 4.448 -0.2425 0.5389 0.1169 38742TIP3 H172800 9.938 7.664 4.479 1.9990 -1.1789 1.2607 38742TIP3 H272801 9.932 7.567 4.363 1.5278 -1.1943 1.2964 38743TIP3 OH272802 0.317 7.879 9.171 -0.3023 0.5631 -0.0921 38743TIP3 H172803 0.313 7.845 9.082 -0.4587 0.5690 -0.0868 38743TIP3 H272804 0.248 7.831 9.218 -1.1740 1.5820 -0.3129 38744TIP3 OH272805 0.778 10.098 0.299 0.7232 -0.0055 0.4302 38744TIP3 H172806 0.836 10.056 0.236 0.4980 -0.6441 0.6306 38744TIP3 H272807 0.773 10.035 0.372 0.7944 0.6086 0.9793 38745TIP3 OH272808 2.915 10.268 9.056 0.3127 0.5244 0.2121 38745TIP3 H172809 2.986 10.231 9.107 0.9239 -0.1652 -1.1184 38745TIP3 H272810 2.897 10.204 8.987 -0.7435 1.2567 -0.2308 38746TIP3 OH272811 2.153 4.016 0.047 -0.2154 0.0975 0.2627 38746TIP3 H172812 2.204 4.035 0.126 -1.8192 -0.5715 1.5057 38746TIP3 H272813 2.149 3.921 0.043 -1.1413 0.1384 0.0385 38747TIP3 OH272814 1.551 4.355 11.172 -0.1019 -0.4788 -0.6373 38747TIP3 H172815 1.479 4.342 11.110 -1.3400 -0.2891 0.7037 38747TIP3 H272816 1.567 4.449 11.172 -0.1827 -0.4657 -0.5694 38748TIP3 OH272817 1.103 1.051 12.503 -0.1748 0.3313 0.2553 38748TIP3 H172818 1.169 1.094 12.448 0.2164 2.1089 1.9958 38748TIP3 H272819 1.019 1.076 12.463 0.1388 -0.0850 -0.6879 38749TIP3 OH272820 7.445 4.448 2.840 -0.1095 -0.7718 -0.1115 38749TIP3 H172821 7.534 4.483 2.846 -0.6904 0.8134 -0.2943 38749TIP3 H272822 7.434 4.426 2.748 -0.5314 0.8582 -0.4820 38750TIP3 OH272823 1.230 2.951 10.676 0.0216 -0.2955 0.3558 38750TIP3 H172824 1.219 2.964 10.770 0.0046 -1.7627 0.5712 38750TIP3 H272825 1.210 2.859 10.662 0.7804 -0.2770 -0.9754 38751TIP3 OH272826 8.200 0.650 3.902 -0.0092 -0.5593 0.0660 38751TIP3 H172827 8.204 0.666 3.996 1.8871 -2.0624 0.3034 38751TIP3 H272828 8.146 0.570 3.893 -1.1033 0.1850 -0.2568 38752TIP3 OH272829 10.117 3.931 2.492 -0.3563 0.1003 0.1692 38752TIP3 H172830 10.051 3.988 2.533 0.9839 1.8134 0.0537 38752TIP3 H272831 10.133 3.863 2.558 -3.7398 -1.7458 -0.6218 38753TIP3 OH272832 4.934 5.417 0.423 -0.5154 0.2246 -0.4795 38753TIP3 H172833 4.889 5.409 0.339 -1.3949 -0.4066 0.0356 38753TIP3 H272834 4.866 5.443 0.485 0.5672 3.1696 -0.3791 38754TIP3 OH272835 0.970 0.344 11.896 -0.1918 -0.0520 0.1254 38754TIP3 H172836 0.950 0.436 11.876 -0.5785 0.0966 1.1526 38754TIP3 H272837 1.061 0.345 11.924 0.1820 -0.1766 -1.0517 38755TIP3 OH272838 0.209 9.571 2.534 0.1748 1.1065 -0.0945 38755TIP3 H172839 0.128 9.535 2.498 -0.7979 2.4347 0.6987 38755TIP3 H272840 0.198 9.666 2.530 2.0364 1.3505 -0.7085 38756TIP3 OH272841 3.474 9.565 11.987 0.3256 0.6618 -0.5682 38756TIP3 H172842 3.512 9.487 12.027 0.4778 2.4234 3.0627 38756TIP3 H272843 3.536 9.635 12.005 -2.1703 2.6272 1.0673 38757TIP3 OH272844 0.015 4.370 11.133 -0.7810 0.0405 -0.5266 38757TIP3 H172845 -0.036 4.450 11.123 1.9855 2.4222 2.1687 38757TIP3 H272846 0.106 4.399 11.126 0.3497 -3.2101 -1.0656 38758TIP3 OH272847 2.622 9.160 4.182 0.2049 -0.9639 -0.8339 38758TIP3 H172848 2.554 9.095 4.199 -1.7979 1.0321 -0.6031 38758TIP3 H272849 2.622 9.215 4.261 1.0717 -0.0646 -1.4362 38759TIP3 OH272850 9.333 6.737 0.970 0.3508 -0.4041 -0.7867 38759TIP3 H172851 9.249 6.780 0.955 0.4291 -0.2376 -0.7439 38759TIP3 H272852 9.398 6.796 0.932 0.3922 -0.8549 -1.4379 38760TIP3 OH272853 1.197 6.547 11.668 0.1371 0.5519 0.0720 38760TIP3 H172854 1.133 6.614 11.691 -0.4463 0.0081 0.0578 38760TIP3 H272855 1.264 6.593 11.618 0.7380 1.5067 1.6727 38761TIP3 OH272856 8.270 9.733 3.437 -0.0730 0.0557 0.2523 38761TIP3 H172857 8.197 9.711 3.379 -1.5421 0.3238 1.8954 38761TIP3 H272858 8.341 9.758 3.379 -1.4073 0.1364 -1.4164 38762TIP3 OH272859 1.244 7.580 2.152 0.3316 -0.0743 0.3337 38762TIP3 H172860 1.322 7.542 2.191 0.0429 0.4629 1.4739 38762TIP3 H272861 1.199 7.623 2.225 -0.6259 0.2925 -0.4487 38763TIP3 OH272862 1.408 7.939 12.177 -0.1753 0.2490 0.2635 38763TIP3 H172863 1.366 7.860 12.211 -0.1164 0.5722 1.1217 38763TIP3 H272864 1.388 8.006 12.243 -0.5807 1.0519 -0.6461 38764TIP3 OH272865 5.614 11.450 4.292 -0.3598 0.1120 0.1901 38764TIP3 H172866 5.593 11.369 4.339 -0.7232 -0.2685 -0.6199 38764TIP3 H272867 5.641 11.511 4.361 -2.6781 0.1553 1.1519 38765TIP3 OH272868 7.139 11.723 2.383 -0.4752 0.0586 -0.2192 38765TIP3 H172869 7.063 11.687 2.337 -0.2289 1.3065 -1.6842 38765TIP3 H272870 7.166 11.797 2.329 2.3589 -0.8952 -0.2528 38766TIP3 OH272871 0.582 7.453 8.146 -0.5789 -0.4126 0.5959 38766TIP3 H172872 0.617 7.461 8.057 -0.9943 -1.3269 0.3354 38766TIP3 H272873 0.563 7.543 8.173 -0.2699 -0.1131 -0.1699 38767TIP3 OH272874 4.649 9.710 10.844 0.4738 -0.0336 0.2505 38767TIP3 H172875 4.718 9.771 10.817 0.2194 -0.0279 -0.4003 38767TIP3 H272876 4.570 9.763 10.848 0.3391 -0.2223 0.1267 38768TIP3 OH272877 2.283 3.618 11.017 0.6380 0.3558 0.5595 38768TIP3 H172878 2.197 3.576 11.025 1.1310 -0.5700 1.2449 38768TIP3 H272879 2.315 3.592 10.931 -0.3820 1.9360 -0.3390 38769TIP3 OH272880 8.834 10.418 0.548 -0.2380 0.3324 -0.4308 38769TIP3 H172881 8.802 10.446 0.462 1.0888 1.8139 -0.4749 38769TIP3 H272882 8.863 10.328 0.534 -1.7201 -0.0867 -1.0623 38770TIP3 OH272883 5.581 9.964 0.802 -0.0078 0.3282 0.2099 38770TIP3 H172884 5.601 9.876 0.770 -1.5976 0.3023 -0.7930 38770TIP3 H272885 5.536 9.949 0.885 0.9724 0.2773 0.7555 38771TIP3 OH272886 3.080 5.410 10.360 -0.4719 0.0684 -0.0509 38771TIP3 H172887 3.063 5.494 10.404 0.0804 1.4086 -2.2264 38771TIP3 H272888 2.993 5.376 10.340 -0.7338 1.2837 -1.1381 38772TIP3 OH272889 1.178 10.673 12.724 0.3248 -0.1930 -0.1782 38772TIP3 H172890 1.103 10.622 12.753 1.0725 -1.6167 -0.6576 38772TIP3 H272891 1.141 10.745 12.674 -0.7147 -0.9429 -0.5089 38773TIP3 OH272892 5.244 0.561 1.256 -0.5992 0.1545 0.0035 38773TIP3 H172893 5.169 0.570 1.197 -1.1610 -1.3921 0.4122 38773TIP3 H272894 5.277 0.472 1.239 0.4799 0.4188 0.5986 38774TIP3 OH272895 8.423 11.653 1.941 0.5414 -0.0330 -0.3780 38774TIP3 H172896 8.479 11.575 1.949 -0.8216 -0.9469 0.6543 38774TIP3 H272897 8.376 11.640 1.859 1.2541 0.3713 -0.8667 38775TIP3 OH272898 4.318 4.089 11.384 0.5546 0.3385 0.3289 38775TIP3 H172899 4.237 4.062 11.341 0.3946 0.4894 0.5319 38775TIP3 H272900 4.359 4.007 11.412 1.0337 0.1830 -0.7656 38776TIP3 OH272901 5.803 0.061 0.162 -0.2415 0.4738 0.3070 38776TIP3 H172902 5.852 0.056 0.244 1.3250 1.9204 -0.5027 38776TIP3 H272903 5.868 0.044 0.094 -1.3815 -0.0276 -0.6982 38777TIP3 OH272904 1.249 8.220 2.599 -0.6635 0.1837 0.0304 38777TIP3 H172905 1.154 8.211 2.600 -0.7685 1.1125 0.4551 38777TIP3 H272906 1.267 8.276 2.523 -0.5487 0.7516 0.4678 38778TIP3 OH272907 0.583 4.985 10.845 0.4788 0.1953 0.2718 38778TIP3 H172908 0.578 5.064 10.790 0.8624 0.3169 0.4107 38778TIP3 H272909 0.666 4.944 10.820 0.4377 0.0110 0.4379 38779TIP3 OH272910 11.329 10.599 0.619 0.0874 0.6243 -0.0758 38779TIP3 H172911 11.375 10.516 0.610 -0.4105 0.0974 1.7147 38779TIP3 H272912 11.322 10.633 0.530 1.9453 -0.3349 -0.6360 38780TIP3 OH272913 0.804 7.001 12.503 0.0502 -0.2437 0.1417 38780TIP3 H172914 0.860 7.078 12.497 -1.6260 1.0758 0.6966 38780TIP3 H272915 0.793 6.987 12.597 1.0075 -1.7023 0.0644 38781TIP3 OH272916 7.361 5.834 0.491 0.3769 -0.1894 -0.4724 38781TIP3 H172917 7.271 5.826 0.523 0.3273 1.2712 -0.1656 38781TIP3 H272918 7.352 5.870 0.403 0.6412 -0.8397 -0.7727 38782TIP3 OH272919 11.572 8.508 2.183 -0.2177 -0.1441 -0.4437 38782TIP3 H172920 11.491 8.467 2.215 0.0306 -0.5672 -0.3609 38782TIP3 H272921 11.633 8.436 2.173 0.5375 0.3183 0.6287 38783TIP3 OH272922 3.000 1.131 10.093 0.0443 0.1242 0.2718 38783TIP3 H172923 3.053 1.159 10.168 0.1552 -0.9798 0.6164 38783TIP3 H272924 3.019 1.038 10.083 -1.5872 -0.2257 0.1998 38784TIP3 OH272925 0.548 10.896 2.322 -0.2802 -0.5097 0.2845 38784TIP3 H172926 0.514 10.859 2.241 -1.1521 -0.4825 0.6295 38784TIP3 H272927 0.554 10.821 2.382 -1.4248 -0.2311 0.7756 38785TIP3 OH272928 3.680 9.433 0.998 -0.2438 -0.5211 0.4671 38785TIP3 H172929 3.695 9.515 1.045 -2.7514 0.0129 0.5164 38785TIP3 H272930 3.640 9.459 0.916 1.1199 -1.6206 -0.5914 38786TIP3 OH272931 3.942 11.710 9.210 -0.1200 0.0217 0.3881 38786TIP3 H172932 3.866 11.655 9.231 -1.2758 1.6807 0.8565 38786TIP3 H272933 3.974 11.740 9.296 0.2348 0.3774 0.1387 38787TIP3 OH272934 9.852 3.910 11.681 -0.4582 -0.0531 0.3633 38787TIP3 H172935 9.946 3.919 11.664 -0.7487 -1.2608 -2.4537 38787TIP3 H272936 9.847 3.847 11.753 0.9060 -0.0333 0.4953 38788TIP3 OH272937 7.486 10.965 0.218 0.1455 -0.1139 -0.0566 38788TIP3 H172938 7.467 10.980 0.126 -1.2476 0.2004 0.2446 38788TIP3 H272939 7.576 10.994 0.230 1.2778 -2.6105 -1.8338 38789TIP3 OH272940 5.545 11.046 8.446 -0.5049 0.7658 -0.1315 38789TIP3 H172941 5.578 11.120 8.395 -1.2570 0.0565 -1.6906 38789TIP3 H272942 5.454 11.068 8.464 -0.0699 1.3581 1.6434 38790TIP3 OH272943 6.731 10.645 0.150 -0.4900 -0.0032 -0.4866 38790TIP3 H172944 6.754 10.555 0.174 0.4620 0.0827 -1.0088 38790TIP3 H272945 6.808 10.696 0.172 -1.2298 0.7945 0.3170 38791TIP3 OH272946 3.536 9.576 4.675 -0.3508 0.3320 0.4403 38791TIP3 H172947 3.464 9.640 4.672 -1.6151 -1.0392 0.2843 38791TIP3 H272948 3.532 9.540 4.763 -0.5705 -0.5108 0.0980 38792TIP3 OH272949 10.486 0.940 3.946 0.0263 -0.0307 -0.1364 38792TIP3 H172950 10.452 0.858 3.983 -0.8588 -0.1739 -1.1895 38792TIP3 H272951 10.459 1.007 4.008 1.2935 -0.5736 1.0604 38793TIP3 OH272952 8.971 11.930 1.917 0.5749 0.2216 -0.2487 38793TIP3 H172953 8.898 11.898 1.971 0.5698 3.3848 1.9254 38793TIP3 H272954 8.984 11.862 1.851 -4.3396 -0.5277 -0.8216 38794TIP3 OH272955 2.062 2.468 12.591 0.6205 -0.7301 -0.2980 38794TIP3 H172956 2.111 2.493 12.669 -0.4804 -0.7667 0.4206 38794TIP3 H272957 2.130 2.441 12.528 1.6294 1.0495 -0.0240 38795TIP3 OH272958 5.244 2.413 12.416 0.0569 -0.1265 -0.1943 38795TIP3 H172959 5.316 2.476 12.413 -0.8121 0.8857 -1.0557 38795TIP3 H272960 5.277 2.336 12.370 0.7981 0.0748 -0.0122 38796TIP3 OH272961 7.368 2.647 12.514 -0.2010 0.2337 0.5590 38796TIP3 H172962 7.383 2.702 12.591 1.6204 1.4331 -0.5841 38796TIP3 H272963 7.377 2.558 12.546 -1.1523 0.6363 2.0502 38797TIP3 OH272964 5.294 7.089 10.321 -0.0796 0.4810 0.4022 38797TIP3 H172965 5.303 7.182 10.338 -2.8370 1.3033 -1.8665 38797TIP3 H272966 5.335 7.076 10.235 -2.7476 0.4231 -0.9493 38798TIP3 OH272967 1.065 11.553 9.559 -0.3837 0.0423 0.3907 38798TIP3 H172968 1.093 11.569 9.649 1.1828 0.9070 -0.2198 38798TIP3 H272969 1.132 11.595 9.505 -0.0197 -2.4595 -1.2449 38799TIP3 OH272970 -0.031 11.863 4.068 -0.7540 0.7728 0.1368 38799TIP3 H172971 0.020 11.791 4.105 -0.6704 0.3493 -0.7908 38799TIP3 H272972 0.031 11.911 4.014 -1.0948 0.8574 -0.1819 38800TIP3 OH272973 8.967 6.899 11.488 -0.6468 0.1663 0.2220 38800TIP3 H172974 9.035 6.833 11.480 -1.8545 -1.1234 0.0879 38800TIP3 H272975 8.930 6.885 11.576 -1.2195 0.3400 0.0151 38801TIP3 OH272976 10.851 10.363 12.001 -0.6368 0.1019 -0.8090 38801TIP3 H172977 10.922 10.332 11.944 1.2004 0.6554 1.0578 38801TIP3 H272978 10.784 10.295 11.994 1.5135 -2.2879 -0.0414 38802TIP3 OH272979 10.169 9.479 10.057 -0.1458 -0.4442 -0.5216 38802TIP3 H172980 10.157 9.384 10.058 -1.0668 -0.3655 -1.5515 38802TIP3 H272981 10.189 9.499 9.965 1.1620 0.2456 -0.1089 38803TIP3 OH272982 8.269 3.529 2.704 0.5318 -0.0240 0.2847 38803TIP3 H172983 8.260 3.438 2.676 -2.1777 0.5487 -1.0054 38803TIP3 H272984 8.243 3.528 2.796 2.4843 -0.7836 0.8968 38804TIP3 OH272985 1.304 1.848 1.299 -0.2851 -0.5454 -0.2364 38804TIP3 H172986 1.301 1.923 1.358 1.9591 -0.5964 0.0186 38804TIP3 H272987 1.377 1.866 1.240 2.1108 -3.5925 1.4559 38805TIP3 OH272988 3.053 9.232 11.116 -0.5563 -0.1175 -0.6878 38805TIP3 H172989 3.021 9.146 11.143 0.5579 -0.5394 -0.6853 38805TIP3 H272990 3.146 9.220 11.099 -0.5005 0.9536 -1.2826 38806TIP3 OH272991 0.933 2.231 2.955 -0.0028 -0.0803 0.0377 38806TIP3 H172992 0.878 2.189 3.021 1.4748 -1.0668 0.6984 38806TIP3 H272993 0.965 2.159 2.901 0.8690 0.4208 -0.1444 38807TIP3 OH272994 11.690 8.201 10.337 -0.1197 0.2693 -0.4285 38807TIP3 H172995 11.629 8.271 10.359 -0.3804 -0.5216 1.5924 38807TIP3 H272996 11.713 8.162 10.421 0.6752 -1.5300 -1.4232 38808TIP3 OH272997 9.888 3.678 1.457 0.3171 -0.1530 0.1496 38808TIP3 H172998 9.961 3.730 1.423 0.1452 -0.0422 -0.0563 38808TIP3 H272999 9.924 3.633 1.533 1.0810 -1.4051 -0.9023 38809TIP3 OH273000 6.616 7.978 12.453 -0.2095 -0.2429 0.0993 38809TIP3 H173001 6.563 7.967 12.532 -0.6736 -2.0530 -0.4192 38809TIP3 H273002 6.669 7.899 12.448 -0.7463 -0.5434 -1.7841 38810TIP3 OH273003 2.039 6.007 4.386 -0.4521 -0.0819 0.1369 38810TIP3 H173004 1.992 6.089 4.372 0.7832 0.6450 0.1149 38810TIP3 H273005 2.018 5.983 4.477 -0.5787 0.4282 0.2488 38811TIP3 OH273006 7.619 0.587 12.846 0.0904 0.4074 0.6062 38811TIP3 H173007 7.601 0.494 12.840 -1.5156 0.6959 0.3852 38811TIP3 H273008 7.690 0.595 12.909 1.2243 -1.0515 -0.4369 38812TIP3 OH273009 1.801 7.492 9.913 0.1577 1.0682 -0.0748 38812TIP3 H173010 1.805 7.499 9.817 2.1504 -0.4039 -0.1614 38812TIP3 H273011 1.892 7.489 9.941 -0.3055 -1.8960 1.5480 38813TIP3 OH273012 1.996 7.140 10.856 0.1465 0.1575 0.3222 38813TIP3 H173013 1.925 7.096 10.808 0.1322 -0.7903 1.1795 38813TIP3 H273014 1.978 7.121 10.948 0.9340 0.8098 0.6208 38814TIP3 OH273015 8.050 5.977 0.886 -0.1774 -0.3550 0.5473 38814TIP3 H173016 8.056 6.070 0.910 3.0218 -0.1830 -0.4505 38814TIP3 H273017 8.082 5.931 0.964 -0.5426 -0.5592 0.5786 38815TIP3 OH273018 0.040 1.579 4.234 0.1942 -0.7918 0.3874 38815TIP3 H173019 0.133 1.563 4.219 0.1916 -2.3332 1.7338 38815TIP3 H273020 0.030 1.673 4.221 1.4728 -0.9231 -1.9676 38816TIP3 OH273021 1.989 8.524 12.911 0.1886 0.0880 0.2896 38816TIP3 H173022 1.982 8.583 12.987 -2.0753 1.4280 -0.8314 38816TIP3 H273023 2.002 8.583 12.837 0.9716 -1.0991 -0.5477 38817TIP3 OH273024 4.471 10.591 4.638 -0.3278 -0.6510 0.1841 38817TIP3 H173025 4.563 10.568 4.643 0.6578 2.8262 0.8029 38817TIP3 H273026 4.434 10.561 4.722 0.8308 -0.0463 0.9363 38818TIP3 OH273027 2.321 11.063 11.659 0.5442 -0.5338 0.7473 38818TIP3 H173028 2.269 11.065 11.579 -0.4606 -0.1907 1.4002 38818TIP3 H273029 2.259 11.083 11.729 1.4907 -0.4314 1.5749 38819TIP3 OH273030 3.782 1.813 12.350 -0.5514 -0.3234 0.2149 38819TIP3 H173031 3.799 1.907 12.360 -1.7648 -0.2231 1.5720 38819TIP3 H273032 3.737 1.806 12.266 2.2120 -0.1152 -1.4162 38820TIP3 OH273033 11.381 9.147 12.308 -0.0534 -0.2155 -0.2642 38820TIP3 H173034 11.287 9.131 12.316 0.1459 -0.8347 0.9666 38820TIP3 H273035 11.414 9.075 12.255 -0.1539 -0.3864 -0.0909 38821TIP3 OH273036 3.837 5.541 2.419 0.1855 -1.1642 0.8862 38821TIP3 H173037 3.795 5.506 2.497 -1.4648 0.5112 0.8244 38821TIP3 H273038 3.839 5.636 2.434 -1.6904 -0.5890 -1.7374 38822TIP3 OH273039 0.621 10.171 1.290 0.4667 0.1396 -0.5351 38822TIP3 H173040 0.700 10.226 1.289 -1.1449 2.7065 1.4039 38822TIP3 H273041 0.560 10.216 1.231 0.2615 -1.5807 -1.6835 38823TIP3 OH273042 8.677 11.745 8.052 -0.3705 0.5484 -0.1447 38823TIP3 H173043 8.587 11.777 8.045 -1.1684 -1.7330 -0.9562 38823TIP3 H273044 8.710 11.745 7.962 -0.1625 -0.2236 -0.0769 38824TIP3 OH273045 0.988 5.097 8.719 -0.5069 -0.0403 -0.5124 38824TIP3 H173046 1.057 5.157 8.689 -0.9876 0.7169 -0.1263 38824TIP3 H273047 1.030 5.011 8.719 -0.5384 -0.1614 -3.5678 38825TIP3 OH273048 9.978 2.706 4.624 0.0365 -0.5371 0.0717 38825TIP3 H173049 9.959 2.800 4.618 2.5927 0.2701 2.5010 38825TIP3 H273050 9.925 2.675 4.697 0.8737 -0.4267 0.7417 38826TIP3 OH273051 6.157 8.521 0.731 0.1209 0.5432 0.2465 38826TIP3 H173052 6.157 8.434 0.770 2.3023 -0.0208 -0.8503 38826TIP3 H273053 6.194 8.578 0.798 1.2825 0.0770 0.0350 38827TIP3 OH273054 6.275 10.659 2.103 0.9256 -0.1502 0.5002 38827TIP3 H173055 6.309 10.570 2.113 0.2661 -0.3604 1.0311 38827TIP3 H273056 6.324 10.696 2.030 0.8811 -1.1161 -0.0400 38828TIP3 OH273057 6.093 2.535 0.287 0.8417 0.2930 -0.1245 38828TIP3 H173058 6.158 2.503 0.350 1.9626 1.0004 -0.8598 38828TIP3 H273059 6.137 2.526 0.202 -1.3829 -2.5558 -1.0983 38829TIP3 OH273060 5.121 3.438 3.033 -0.5382 1.0114 0.0345 38829TIP3 H173061 5.142 3.526 3.066 -1.6406 0.9933 0.8259 38829TIP3 H273062 5.058 3.453 2.963 0.4750 0.9336 -0.9146 38830TIP3 OH273063 7.902 0.221 4.442 0.0707 0.4441 0.1604 38830TIP3 H173064 7.858 0.306 4.450 -0.6940 0.0264 0.6220 38830TIP3 H273065 7.849 0.173 4.378 1.6809 1.0067 -1.6878 38831TIP3 OH273066 3.373 5.589 9.304 -0.4902 -0.1107 0.1744 38831TIP3 H173067 3.399 5.544 9.223 0.2565 0.5606 0.0324 38831TIP3 H273068 3.446 5.649 9.323 -1.4065 0.9535 0.4249 38832TIP3 OH273069 0.418 10.980 1.324 0.0297 0.1117 -0.1013 38832TIP3 H173070 0.481 10.967 1.395 0.2024 -1.0947 -0.4559 38832TIP3 H273071 0.449 10.924 1.253 0.4886 2.1416 -1.5666 38833TIP3 OH273072 7.585 7.071 12.483 -0.0100 -0.0635 -0.4592 38833TIP3 H173073 7.607 7.116 12.401 -0.1941 -0.8750 -0.9632 38833TIP3 H273074 7.632 7.120 12.550 -0.1737 0.8610 -0.9933 38834TIP3 OH273075 2.995 1.666 1.748 -0.5647 0.2491 -0.3187 38834TIP3 H173076 2.974 1.597 1.812 1.3380 -0.6318 -0.5837 38834TIP3 H273077 3.010 1.744 1.802 -0.6281 -0.0655 0.1658 38835TIP3 OH273078 6.216 4.889 8.329 -0.0079 0.2488 0.2750 38835TIP3 H173079 6.240 4.973 8.369 1.1883 -0.1632 0.4554 38835TIP3 H273080 6.122 4.896 8.315 -0.0975 1.2241 1.2238 38836TIP3 OH273081 7.526 3.449 9.299 -0.5866 -1.0026 -0.2896 38836TIP3 H173082 7.492 3.420 9.384 0.2038 0.2796 0.5044 38836TIP3 H273083 7.576 3.528 9.320 -2.0195 0.5165 -2.2018 38837TIP3 OH273084 8.543 4.787 4.986 0.1505 0.2388 0.2446 38837TIP3 H173085 8.469 4.848 4.976 -0.0833 -0.0028 0.4812 38837TIP3 H273086 8.601 4.809 4.913 -1.1937 -1.0424 -1.2956 38838TIP3 OH273087 5.675 9.389 0.647 0.0326 0.0254 0.2890 38838TIP3 H173088 5.673 9.324 0.718 -0.1348 1.0449 1.2585 38838TIP3 H273089 5.585 9.393 0.616 0.2968 -1.1719 -0.7265 38839TIP3 OH273090 8.313 8.695 12.504 0.3552 -0.2958 0.3058 38839TIP3 H173091 8.395 8.708 12.552 0.3991 -1.0030 0.4377 38839TIP3 H273092 8.270 8.622 12.549 -0.3723 0.0911 0.2636 38840TIP3 OH273093 0.059 5.659 11.694 -0.5425 -0.2117 -0.0704 38840TIP3 H173094 -0.023 5.657 11.644 -1.6852 0.0722 1.6941 38840TIP3 H273095 0.104 5.578 11.670 -1.4562 -0.4976 -0.8792 38841TIP3 OH273096 0.746 4.090 11.231 0.0183 0.4862 -0.2570 38841TIP3 H173097 0.790 4.128 11.155 1.6765 -1.6225 -0.4746 38841TIP3 H273098 0.816 4.081 11.296 -0.8352 0.0369 0.6171 38842TIP3 OH273099 5.610 6.887 2.289 0.0929 -0.0227 -0.0200 38842TIP3 H173100 5.614 6.820 2.357 -0.0119 -1.5697 -1.4741 38842TIP3 H273101 5.581 6.840 2.210 -0.9207 1.9286 -0.8726 38843TIP3 OH273102 7.503 7.746 11.955 -0.1760 0.2311 -0.2708 38843TIP3 H173103 7.543 7.727 11.871 -0.3137 0.3270 -0.3592 38843TIP3 H273104 7.572 7.729 12.020 -0.7171 -1.9915 -0.2028 38844TIP3 OH273105 9.076 10.781 0.338 -0.4106 -0.4033 -0.0364 38844TIP3 H173106 9.104 10.862 0.295 0.9147 -1.2779 -0.8668 38844TIP3 H273107 9.001 10.751 0.286 0.1662 -0.5988 -0.7658 38845TIP3 OH273108 10.951 10.511 10.436 -0.4753 0.5151 -0.3886 38845TIP3 H173109 10.925 10.584 10.492 1.3153 -0.3120 1.6259 38845TIP3 H273110 10.996 10.552 10.362 -0.3995 1.5040 0.1881 38846TIP3 OH273111 7.944 1.208 4.496 -0.0694 -0.3543 0.4030 38846TIP3 H173112 7.980 1.297 4.496 -0.4777 -0.1640 -0.9294 38846TIP3 H273113 7.852 1.220 4.521 0.2795 -0.6323 1.9606 38847TIP3 OH273114 11.711 7.003 3.277 0.6094 -0.0916 0.3429 38847TIP3 H173115 11.649 7.068 3.308 1.2243 0.0017 1.4253 38847TIP3 H273116 11.695 6.925 3.330 1.5036 -0.0192 0.7387 38848TIP3 OH273117 0.303 5.880 9.223 0.2498 0.4737 0.0302 38848TIP3 H173118 0.397 5.870 9.241 1.0180 2.2930 -2.4620 38848TIP3 H273119 0.269 5.791 9.223 1.9021 -0.2167 1.2220 38849TIP3 OH273120 6.756 5.434 9.490 0.1144 -0.8771 0.3600 38849TIP3 H173121 6.695 5.373 9.449 0.6212 -0.9091 -0.3484 38849TIP3 H273122 6.838 5.421 9.445 1.0889 -1.9330 2.3096 38850TIP3 OH273123 11.851 5.102 4.309 0.9101 0.4626 0.4459 38850TIP3 H173124 11.934 5.136 4.343 0.6408 -1.3748 3.2300 38850TIP3 H273125 11.843 5.015 4.347 -1.4465 -0.1659 -1.2717 38851TIP3 OH273126 10.472 0.515 0.286 -0.2876 -0.5913 -0.0850 38851TIP3 H173127 10.380 0.541 0.275 -0.1642 -0.5982 -1.2886 38851TIP3 H273128 10.474 0.424 0.256 0.5124 0.0969 -2.3685 38852TIP3 OH273129 11.244 8.493 1.671 -0.0512 -0.2551 0.4343 38852TIP3 H173130 11.203 8.469 1.754 -1.5668 0.4501 -0.0672 38852TIP3 H273131 11.172 8.490 1.608 0.2932 2.5178 -0.2213 38853TIP3 OH273132 5.628 8.464 9.267 -0.2058 0.6457 -0.3099 38853TIP3 H173133 5.560 8.411 9.226 -2.1979 2.4207 0.4930 38853TIP3 H273134 5.676 8.504 9.195 -2.2331 1.9851 -1.0075 38854TIP3 OH273135 2.141 3.626 3.552 -0.3660 0.4391 -0.0271 38854TIP3 H173136 2.123 3.695 3.487 -0.8766 0.8899 0.5823 38854TIP3 H273137 2.229 3.645 3.584 -0.2646 0.4449 -0.3062 38855TIP3 OH273138 9.645 7.652 8.167 -0.0321 -0.2950 0.4993 38855TIP3 H173139 9.656 7.558 8.180 -2.2642 -0.9271 -1.5000 38855TIP3 H273140 9.724 7.680 8.121 -0.9447 -2.0727 -2.4358 38856TIP3 OH273141 4.038 5.927 12.179 -0.3316 -0.5725 0.1529 38856TIP3 H173142 3.986 5.938 12.258 -0.6661 -1.0003 -0.0086 38856TIP3 H273143 4.005 5.847 12.139 -0.6725 0.0214 -0.7996 38857TIP3 OH273144 10.096 9.404 0.562 0.2364 0.0136 -0.2435 38857TIP3 H173145 10.158 9.331 0.564 -1.1221 -1.1509 0.3715 38857TIP3 H273146 10.108 9.444 0.476 1.5323 -0.4427 -0.2942 38858TIP3 OH273147 2.603 6.012 8.721 -0.2188 0.3109 -0.0217 38858TIP3 H173148 2.650 5.930 8.705 -0.4661 0.2790 -0.6085 38858TIP3 H273149 2.671 6.080 8.717 -0.0918 0.1828 -0.0414 38859TIP3 OH273150 2.125 1.926 8.818 -0.0428 -0.2313 0.3907 38859TIP3 H173151 2.114 2.013 8.858 2.0276 0.0341 0.5279 38859TIP3 H273152 2.187 1.881 8.876 -1.4762 -2.0198 0.5987 38860TIP3 OH273153 5.449 9.719 12.344 -0.2160 -0.2673 -0.3437 38860TIP3 H173154 5.501 9.750 12.418 -1.1995 -0.0780 0.2848 38860TIP3 H273155 5.365 9.694 12.382 -2.2573 3.5002 -1.8311 38861TIP3 OH273156 11.071 2.065 3.706 0.0676 -0.2825 0.1745 38861TIP3 H173157 11.123 2.111 3.640 -0.8930 0.9143 0.2033 38861TIP3 H273158 11.051 1.980 3.666 -0.0231 0.2080 -0.8448 38862TIP3 OH273159 0.080 1.564 1.841 0.1108 -0.0123 0.8415 38862TIP3 H173160 0.056 1.651 1.874 -0.4173 0.2048 -0.0728 38862TIP3 H273161 0.146 1.533 1.902 0.4575 1.1236 1.0735 38863TIP3 OH273162 10.920 10.534 3.202 -0.4153 0.3710 -0.3996 38863TIP3 H173163 10.953 10.444 3.206 -0.8516 0.1754 -1.0933 38863TIP3 H273164 10.836 10.531 3.247 -1.5914 -0.1276 -2.4782 38864TIP3 OH273165 7.132 1.742 1.293 0.3271 -0.8013 0.6558 38864TIP3 H173166 7.115 1.747 1.199 0.6058 -0.1238 0.6345 38864TIP3 H273167 7.216 1.786 1.305 -0.4660 0.5878 1.4139 38865TIP3 OH273168 2.683 10.144 10.936 0.6801 0.1455 0.0036 38865TIP3 H173169 2.613 10.204 10.962 -0.8580 -1.1053 -1.0435 38865TIP3 H273170 2.760 10.200 10.926 -0.0857 1.5406 1.3882 38866TIP3 OH273171 8.623 11.679 9.135 0.6239 -0.0342 -0.4144 38866TIP3 H173172 8.588 11.636 9.056 -0.1987 -1.8961 0.8970 38866TIP3 H273173 8.583 11.632 9.208 2.7384 0.4303 1.1490 38867TIP3 OH273174 8.888 6.311 4.119 0.4471 -0.4920 0.1833 38867TIP3 H173175 8.871 6.385 4.177 0.6646 -0.5481 0.3231 38867TIP3 H273176 8.869 6.343 4.031 3.0566 0.5868 -0.0797 38868TIP3 OH273177 5.545 5.323 8.385 -0.0333 0.6067 0.0961 38868TIP3 H173178 5.587 5.386 8.327 -0.9152 2.6782 1.5734 38868TIP3 H273179 5.567 5.354 8.473 -1.7915 -0.2142 0.8756 38869TIP3 OH273180 10.560 0.808 1.594 -0.3028 0.4815 0.5446 38869TIP3 H173181 10.605 0.857 1.525 0.3481 0.9124 1.2609 38869TIP3 H273182 10.605 0.833 1.674 -0.0952 -1.1482 0.9610 38870TIP3 OH273183 11.846 9.528 11.355 -0.2808 0.1826 0.3967 38870TIP3 H173184 11.806 9.489 11.278 1.0927 -0.5601 0.0320 38870TIP3 H273185 11.861 9.454 11.414 -0.0125 0.5441 0.7846 38871TIP3 OH273186 5.348 10.802 9.442 0.1560 0.1202 -0.5290 38871TIP3 H173187 5.397 10.881 9.466 0.2302 0.0310 -0.3837 38871TIP3 H273188 5.277 10.798 9.506 0.3941 -0.1554 -0.2751 38872TIP3 OH273189 4.121 5.500 2.058 0.3430 -0.3267 0.4082 38872TIP3 H173190 4.194 5.510 2.119 -0.0640 -0.2041 0.8856 38872TIP3 H273191 4.075 5.422 2.088 0.3975 -0.5282 -0.0233 38873TIP3 OH273192 3.849 6.209 3.748 0.1889 0.1916 0.1998 38873TIP3 H173193 3.893 6.167 3.674 0.5506 1.0481 -0.0842 38873TIP3 H273194 3.917 6.263 3.789 -0.3579 0.8173 0.3047 38874TIP3 OH273195 6.782 8.908 11.291 -0.2742 0.6562 -0.0921 38874TIP3 H173196 6.809 8.891 11.381 0.7927 -0.3257 -0.5694 38874TIP3 H273197 6.834 8.847 11.238 -2.1402 -0.0513 -1.2304 38875TIP3 OH273198 8.495 3.129 8.842 -0.3680 0.0221 -0.0284 38875TIP3 H173199 8.587 3.117 8.820 -0.7281 -1.3043 -0.9642 38875TIP3 H273200 8.492 3.211 8.891 1.0975 0.8588 -1.2669 38876TIP3 OH273201 6.475 1.369 1.682 0.1368 -0.1626 -0.3563 38876TIP3 H173202 6.407 1.390 1.747 -0.4282 1.8873 -1.5113 38876TIP3 H273203 6.549 1.424 1.708 -0.2303 0.9740 -1.6147 38877TIP3 OH273204 10.699 7.442 10.671 0.3942 -0.5204 0.6277 38877TIP3 H173205 10.738 7.468 10.754 0.6549 -0.5559 0.5198 38877TIP3 H273206 10.616 7.401 10.694 1.1159 -1.8303 0.9716 38878TIP3 OH273207 2.159 10.736 10.222 -0.2887 -0.4693 -0.6575 38878TIP3 H173208 2.093 10.667 10.225 -0.9116 0.1231 -0.0743 38878TIP3 H273209 2.121 10.807 10.275 1.7016 -0.8640 1.4245 38879TIP3 OH273210 1.461 1.121 9.783 0.3337 0.1109 -0.3219 38879TIP3 H173211 1.512 1.085 9.711 1.9862 -2.4229 1.9468 38879TIP3 H273212 1.427 1.045 9.830 0.0139 1.6055 2.0519 38880TIP3 OH273213 6.929 9.449 3.747 -0.6869 -0.1992 0.3070 38880TIP3 H173214 6.867 9.431 3.677 -0.2343 -1.3086 0.1647 38880TIP3 H273215 7.014 9.454 3.703 -0.7644 2.6434 0.3005 38881TIP3 OH273216 11.672 2.317 0.922 -0.0317 -0.4011 -0.6937 38881TIP3 H173217 11.732 2.285 0.990 0.1837 -1.6787 -1.4416 38881TIP3 H273218 11.641 2.401 0.955 0.0807 -0.9731 0.9752 38882TIP3 OH273219 8.623 6.773 2.061 -0.1940 0.1665 0.1802 38882TIP3 H173220 8.589 6.773 2.150 -0.4733 0.2096 0.0753 38882TIP3 H273221 8.549 6.798 2.007 -0.2400 -0.6366 -0.1453 38883TIP3 OH273222 11.738 3.144 10.294 0.1427 -0.1126 0.4840 38883TIP3 H173223 11.659 3.159 10.346 0.5459 -0.2756 1.1643 38883TIP3 H273224 11.739 3.050 10.278 0.8146 -0.3082 1.5292 38884TIP3 OH273225 7.244 5.264 10.212 0.6948 1.0171 -0.1691 38884TIP3 H173226 7.302 5.326 10.167 -0.6880 2.4764 -0.0693 38884TIP3 H273227 7.161 5.270 10.163 -0.1727 1.0117 1.2439 38885TIP3 OH273228 9.944 7.986 12.586 -0.7950 -0.3873 0.7631 38885TIP3 H173229 9.943 8.064 12.531 -0.1297 -0.9056 0.0029 38885TIP3 H273230 10.030 7.946 12.571 -0.5288 -0.4535 2.3060 38886TIP3 OH273231 6.114 4.025 0.768 -0.5120 0.3403 0.1217 38886TIP3 H173232 6.185 3.961 0.775 0.1583 0.9679 -0.8670 38886TIP3 H273233 6.037 3.972 0.744 0.0317 -0.0899 -0.6812 38887TIP3 OH273234 2.970 5.515 0.935 0.3821 0.2210 0.6380 38887TIP3 H173235 2.940 5.538 0.847 1.7711 0.2837 0.1640 38887TIP3 H273236 2.941 5.425 0.947 -1.2080 0.7229 0.7574 38888TIP3 OH273237 9.636 3.319 11.425 0.1078 -0.3155 0.2284 38888TIP3 H173238 9.653 3.356 11.512 2.2954 -0.0692 -0.2612 38888TIP3 H273239 9.679 3.234 11.425 -0.4582 -0.6176 -0.4069 38889TIP3 OH273240 0.743 6.988 10.529 0.4815 0.4369 0.3923 38889TIP3 H173241 0.742 7.082 10.510 -0.6370 0.2942 -0.3651 38889TIP3 H273242 0.681 6.950 10.466 1.7775 -0.9711 -0.0860 38890TIP3 OH273243 4.677 9.013 10.910 0.0832 0.2859 -0.2572 38890TIP3 H173244 4.723 9.010 10.826 1.1591 0.2153 0.3146 38890TIP3 H273245 4.591 9.048 10.889 0.0514 -0.4920 -1.5151 38891TIP3 OH273246 1.866 7.483 8.002 -0.4269 -0.6237 -0.1346 38891TIP3 H173247 1.941 7.447 8.049 0.3022 1.7814 0.6920 38891TIP3 H273248 1.901 7.559 7.956 -2.0528 -0.3852 -1.0568 38892TIP3 OH273249 0.720 4.557 10.056 -0.8050 -0.3034 -1.0807 38892TIP3 H173250 0.802 4.598 10.087 -0.8673 -1.2330 0.4374 38892TIP3 H273251 0.652 4.601 10.107 -1.0478 -0.9198 -0.8709 38893TIP3 OH273252 10.791 2.878 1.371 0.0482 0.8832 -0.9108 38893TIP3 H173253 10.731 2.920 1.309 0.3076 1.7407 -0.5910 38893TIP3 H273254 10.747 2.884 1.455 -0.8406 -1.3273 -1.1524 38894TIP3 OH273255 6.506 5.751 1.970 0.3162 -0.0590 -0.1769 38894TIP3 H173256 6.460 5.695 2.031 -0.4781 -0.1486 -0.8478 38894TIP3 H273257 6.558 5.691 1.916 0.6180 -0.0186 0.0617 38895TIP3 OH273258 7.911 6.109 2.216 0.2888 0.5308 0.1137 38895TIP3 H173259 7.824 6.137 2.186 0.1619 0.3672 0.3272 38895TIP3 H273260 7.971 6.147 2.153 0.0442 0.4639 -0.1646 38896TIP3 OH273261 3.528 2.380 12.305 0.1115 0.4941 0.1637 38896TIP3 H173262 3.495 2.330 12.230 1.2331 -0.2904 0.1623 38896TIP3 H273263 3.456 2.437 12.329 0.0067 1.4063 -2.0634 38897TIP3 OH273264 5.552 1.569 4.190 -0.0344 0.2941 -0.3985 38897TIP3 H173265 5.577 1.501 4.253 -1.6552 -0.0300 -0.0669 38897TIP3 H273266 5.462 1.548 4.166 -1.0662 3.0345 0.7163 38898TIP3 OH273267 6.828 10.930 2.764 -0.6028 -0.5577 -0.3456 38898TIP3 H173268 6.844 11.020 2.792 -1.6450 -0.3422 -0.4046 38898TIP3 H273269 6.914 10.887 2.772 0.2041 0.7529 -1.5650 38899TIP3 OH273270 7.152 4.713 3.556 0.0437 0.2249 -0.1122 38899TIP3 H173271 7.235 4.725 3.603 0.2248 1.7784 -0.7743 38899TIP3 H273272 7.085 4.740 3.619 0.0330 -0.7087 0.3048 38900TIP3 OH273273 7.533 0.165 3.500 -0.2974 -0.0197 0.2141 38900TIP3 H173274 7.505 0.196 3.586 -1.8922 -0.0203 -0.2720 38900TIP3 H273275 7.456 0.176 3.445 0.4560 -0.7771 -1.0275 38901TIP3 OH273276 2.905 9.959 2.081 0.3212 -0.4755 -0.0179 38901TIP3 H173277 2.835 10.017 2.050 -0.3613 -1.6490 -0.7614 38901TIP3 H273278 2.859 9.881 2.111 1.1621 -0.3279 1.7456 38902TIP3 OH273279 0.493 2.473 3.767 -0.0144 0.0635 -0.0332 38902TIP3 H173280 0.523 2.502 3.853 2.2120 -1.5255 -0.1853 38902TIP3 H273281 0.421 2.412 3.786 -1.0478 1.4257 0.5439 38903TIP3 OH273282 7.220 4.468 0.321 -0.1645 -1.0723 0.3035 38903TIP3 H173283 7.199 4.548 0.369 0.2399 -0.9243 0.2332 38903TIP3 H273284 7.232 4.402 0.390 1.4218 -0.6322 0.4844 38904TIP3 OH273285 2.163 10.292 11.135 -0.0776 -0.2885 -0.1704 38904TIP3 H173286 2.216 10.225 11.178 -1.8894 -0.4688 1.9488 38904TIP3 H273287 2.091 10.245 11.094 0.2931 0.1201 -1.3233 38905TIP3 OH273288 0.486 4.560 8.584 -0.3248 -0.3231 0.1166 38905TIP3 H173289 0.578 4.551 8.559 0.0997 2.4886 0.3833 38905TIP3 H273290 0.487 4.617 8.661 -2.2826 -0.4455 0.2883 38906TIP3 OH273291 11.557 6.961 9.153 -0.1560 -0.6343 0.1315 38906TIP3 H173292 11.608 6.962 9.234 -1.1416 2.2339 0.8452 38906TIP3 H273293 11.603 7.022 9.095 -1.6525 0.4997 0.0855 38907TIP3 OH273294 3.733 4.604 3.975 -0.4962 -0.0811 0.1456 38907TIP3 H173295 3.694 4.541 4.036 0.5718 -1.1826 -0.2629 38907TIP3 H273296 3.753 4.680 4.029 -0.4057 -0.6788 0.9856 38908TIP3 OH273297 0.940 7.920 3.871 -0.1117 -1.0382 0.4899 38908TIP3 H173298 0.910 7.983 3.804 2.8856 -0.0008 -0.0110 38908TIP3 H273299 0.916 7.962 3.954 -1.1845 -0.9081 0.1396 38909TIP3 OH273300 4.198 8.331 12.619 0.1853 0.1560 -0.0903 38909TIP3 H173301 4.231 8.310 12.532 1.5760 1.1914 0.1402 38909TIP3 H273302 4.152 8.415 12.608 -0.0201 0.0716 0.0980 38910TIP3 OH273303 6.577 5.641 3.097 0.1253 0.1912 0.1415 38910TIP3 H173304 6.552 5.556 3.131 1.9403 -0.4126 0.0971 38910TIP3 H273305 6.562 5.635 3.003 -1.5860 0.6319 0.3628 38911TIP3 OH273306 6.290 6.340 9.907 -0.2734 -0.3591 0.1984 38911TIP3 H173307 6.310 6.391 9.828 -1.4296 0.8380 0.6290 38911TIP3 H273308 6.199 6.315 9.897 -0.1402 -1.0758 0.7029 38912TIP3 OH273309 7.484 3.507 1.762 0.0064 0.1296 0.1509 38912TIP3 H173310 7.497 3.518 1.668 -2.5859 1.0239 -0.2114 38912TIP3 H273311 7.517 3.420 1.782 -1.0575 -0.8299 -1.9950 38913TIP3 OH273312 6.411 4.987 10.789 0.7240 -0.6061 0.4027 38913TIP3 H173313 6.322 4.998 10.754 0.5955 -1.4018 0.4638 38913TIP3 H273314 6.440 5.076 10.808 0.1584 -0.2915 -0.1582 38914TIP3 OH273315 8.582 7.802 12.698 0.1634 -0.3169 0.0511 38914TIP3 H173316 8.648 7.755 12.749 0.5306 0.8046 0.6318 38914TIP3 H273317 8.523 7.733 12.667 1.3226 -1.2877 -0.0852 38915TIP3 OH273318 11.102 0.599 8.931 -0.1708 -0.7673 -0.1705 38915TIP3 H173319 11.052 0.671 8.892 -0.5106 -0.6826 0.4006 38915TIP3 H273320 11.075 0.599 9.023 0.9806 -0.6338 0.1797 38916TIP3 OH273321 9.799 6.740 12.475 0.2994 0.4418 0.1708 38916TIP3 H173322 9.894 6.735 12.483 0.2205 -0.1419 0.8803 38916TIP3 H273323 9.779 6.688 12.397 0.5399 0.3693 0.1553 38917TIP3 OH273324 4.036 4.426 3.329 0.2766 0.3204 -0.2080 38917TIP3 H173325 4.130 4.429 3.314 0.2163 -0.7758 -0.9141 38917TIP3 H273326 4.027 4.401 3.421 0.6758 -0.0928 -0.2796 38918TIP3 OH273327 0.447 9.015 1.695 0.2739 -0.3913 0.5619 38918TIP3 H173328 0.454 8.962 1.774 1.9218 -1.3190 -0.1530 38918TIP3 H273329 0.404 8.958 1.631 2.7065 -1.2226 -0.4306 38919TIP3 OH273330 4.066 4.379 11.848 0.2608 -0.3697 -0.3290 38919TIP3 H173331 4.087 4.361 11.940 -1.2584 -0.1103 0.0998 38919TIP3 H273332 4.056 4.292 11.809 2.1049 -0.5060 -0.5772 38920TIP3 OH273333 3.576 6.408 12.101 0.1002 -0.2837 -0.0188 38920TIP3 H173334 3.660 6.439 12.068 0.2810 0.2999 0.9568 38920TIP3 H273335 3.598 6.352 12.175 -0.3925 0.8992 1.0664 38921TIP3 OH273336 4.896 2.180 11.544 -0.0561 -0.2884 0.0944 38921TIP3 H173337 4.967 2.245 11.541 -1.3534 1.2915 1.5505 38921TIP3 H273338 4.904 2.140 11.631 -0.7934 -0.2740 0.1741 38922TIP3 OH273339 11.580 10.432 9.272 0.5100 0.2744 -0.3164 38922TIP3 H173340 11.599 10.338 9.270 0.5064 0.2377 0.8601 38922TIP3 H273341 11.490 10.438 9.240 0.9449 0.0294 -1.6807 38923TIP3 OH273342 5.434 9.313 1.965 -0.6712 0.3392 0.0120 38923TIP3 H173343 5.501 9.333 1.901 -0.3177 1.4373 0.7026 38923TIP3 H273344 5.480 9.267 2.035 0.0426 3.5482 1.8433 38924TIP3 OH273345 9.350 9.386 11.291 0.4611 0.5252 -0.0132 38924TIP3 H173346 9.264 9.426 11.302 -0.1348 -0.1347 -1.8357 38924TIP3 H273347 9.410 9.444 11.339 -1.3695 -1.1971 4.9310 38925TIP3 OH273348 1.338 10.593 11.381 -0.3537 -0.0124 -0.3548 38925TIP3 H173349 1.296 10.510 11.405 -0.5093 0.2777 0.3941 38925TIP3 H273350 1.284 10.628 11.310 -0.6901 -0.2170 -0.2044 38926TIP3 OH273351 10.680 9.870 1.457 -0.0213 -0.0875 -0.7111 38926TIP3 H173352 10.685 9.778 1.480 -0.7636 -0.2015 -0.9921 38926TIP3 H273353 10.590 9.895 1.476 0.5363 0.9601 0.7608 38927TIP3 OH273354 4.559 6.190 12.639 -0.1502 0.1505 0.0282 38927TIP3 H173355 4.609 6.250 12.585 0.1933 -0.7422 -0.6817 38927TIP3 H273356 4.536 6.118 12.580 -0.8913 -0.2298 0.7486 38928TIP3 OH273357 11.464 9.733 0.602 -0.1745 0.2437 0.0308 38928TIP3 H173358 11.413 9.766 0.527 2.3612 0.6313 -1.6439 38928TIP3 H273359 11.407 9.749 0.678 -1.7647 2.3891 -1.4718 38929TIP3 OH273360 7.619 2.524 11.812 0.0923 -0.4921 -0.2175 38929TIP3 H173361 7.610 2.441 11.859 -1.3329 -0.7402 -0.8645 38929TIP3 H273362 7.536 2.569 11.828 0.0779 -0.0363 -1.4458 38930TIP3 OH273363 10.689 7.351 12.456 0.0152 0.5883 0.2215 38930TIP3 H173364 10.765 7.346 12.515 -0.2486 -1.0663 0.4579 38930TIP3 H273365 10.703 7.281 12.392 -0.6674 1.1241 -0.5386 38931TIP3 OH273366 11.194 5.182 2.081 -0.4753 -0.2040 0.3577 38931TIP3 H173367 11.144 5.154 2.158 0.9529 -2.2141 0.6495 38931TIP3 H273368 11.247 5.256 2.113 -2.2863 1.1603 0.3524 38932TIP3 OH273369 4.130 7.332 2.761 0.4125 -0.0928 0.3326 38932TIP3 H173370 4.167 7.347 2.674 0.7670 -1.4492 0.2299 38932TIP3 H273371 4.035 7.337 2.747 0.4687 -0.2354 -0.1180 38933TIP3 OH273372 8.869 2.379 10.818 -0.0699 0.0909 -0.5287 38933TIP3 H173373 8.942 2.375 10.757 -0.9397 0.8645 -1.6620 38933TIP3 H273374 8.885 2.458 10.869 -0.2404 0.4132 -0.9645 38934TIP3 OH273375 0.135 6.745 0.835 0.9701 -0.0572 -0.2494 38934TIP3 H173376 0.214 6.760 0.782 0.0898 0.4617 -1.4755 38934TIP3 H273377 0.108 6.833 0.863 2.3560 -0.4407 2.5490 38935TIP3 OH273378 7.721 11.786 11.247 0.1632 0.3128 0.6989 38935TIP3 H173379 7.690 11.768 11.158 1.8991 1.4634 -0.1871 38935TIP3 H273380 7.799 11.731 11.257 0.3957 0.7360 1.2431 38936TIP3 OH273381 2.109 10.635 12.080 -0.4891 -0.2388 -0.3287 38936TIP3 H173382 2.081 10.558 12.131 0.9761 -0.5036 0.1149 38936TIP3 H273383 2.027 10.676 12.053 -1.3045 -1.0600 0.7892 38937TIP3 OH273384 7.232 6.608 9.232 -0.0631 -0.2761 0.1780 38937TIP3 H173385 7.297 6.541 9.253 -1.2441 -1.1906 0.9774 38937TIP3 H273386 7.283 6.690 9.230 1.1227 -0.9767 0.7115 38938TIP3 OH273387 6.555 1.503 3.915 -0.6348 -0.5380 -0.2903 38938TIP3 H173388 6.498 1.572 3.882 -0.4873 -0.2969 -0.0424 38938TIP3 H273389 6.494 1.437 3.950 -0.7636 0.3785 1.3199 38939TIP3 OH273390 11.012 8.034 3.988 -0.3052 -0.2928 0.2545 38939TIP3 H173391 10.994 8.081 4.069 -1.0804 2.1713 -1.2336 38939TIP3 H273392 10.933 7.983 3.971 -1.3851 1.5240 -0.4142 38940TIP3 OH273393 2.203 11.566 1.188 -0.2934 0.0704 -0.1961 38940TIP3 H173394 2.173 11.635 1.248 -0.7653 -1.1022 0.9717 38940TIP3 H273395 2.248 11.613 1.118 -0.4613 1.5516 0.6438 38941TIP3 OH273396 7.261 6.516 2.771 0.2785 -0.1591 -0.5061 38941TIP3 H173397 7.253 6.584 2.704 0.3383 0.8320 0.4782 38941TIP3 H273398 7.268 6.564 2.853 -1.7036 -1.3534 0.4357 38942TIP3 OH273399 8.511 10.662 1.111 -0.1496 0.0600 0.0712 38942TIP3 H173400 8.531 10.752 1.084 -2.6806 0.6440 -0.1216 38942TIP3 H273401 8.455 10.628 1.041 0.4719 -1.5901 0.3107 38943TIP3 OH273402 4.718 4.310 1.763 0.3111 0.0590 -0.0324 38943TIP3 H173403 4.785 4.320 1.695 0.0311 0.9009 -0.2091 38943TIP3 H273404 4.739 4.377 1.828 -0.1435 0.0874 0.0927 38944TIP3 OH273405 9.798 7.940 8.800 -0.7171 0.0610 0.0497 38944TIP3 H173406 9.837 8.028 8.803 0.2766 -0.3743 2.8291 38944TIP3 H273407 9.849 7.893 8.734 1.1975 0.5601 1.0944 38945TIP3 OH273408 3.895 11.012 12.351 -0.1576 0.0533 -0.4026 38945TIP3 H173409 3.814 10.963 12.344 0.1129 -0.4229 -0.2209 38945TIP3 H273410 3.895 11.071 12.275 -1.1992 0.8541 0.1856 38946TIP3 OH273411 8.713 5.635 2.859 -0.5198 0.4761 -0.5495 38946TIP3 H173412 8.667 5.570 2.911 0.8902 0.0659 0.2431 38946TIP3 H273413 8.648 5.665 2.795 -2.1344 0.5646 1.0492 38947TIP3 OH273414 6.451 1.766 4.662 0.4108 0.2930 0.0771 38947TIP3 H173415 6.411 1.703 4.603 1.7210 -2.6809 2.1323 38947TIP3 H273416 6.379 1.799 4.716 0.0944 -2.5201 1.5663 38948TIP3 OH273417 0.780 6.902 9.530 -0.5076 0.7053 0.0113 38948TIP3 H173418 0.783 6.953 9.611 -1.6814 1.3730 -0.3434 38948TIP3 H273419 0.744 6.817 9.556 1.5793 -0.0514 0.6276 38949TIP3 OH273420 5.063 1.955 10.527 -0.3223 -0.0480 -0.7956 38949TIP3 H173421 5.075 1.868 10.565 0.8419 0.6741 0.5932 38949TIP3 H273422 5.049 1.938 10.434 1.2706 -1.6864 -0.8126 38950TIP3 OH273423 8.389 8.655 1.910 -0.1484 0.4100 0.2009 38950TIP3 H173424 8.421 8.664 1.820 -0.6526 -0.1581 -0.0413 38950TIP3 H273425 8.343 8.737 1.928 0.4825 0.7849 0.1706 38951TIP3 OH273426 0.641 3.718 10.603 -0.0296 -0.8089 0.1766 38951TIP3 H173427 0.550 3.709 10.575 0.0957 -2.7694 0.2587 38951TIP3 H273428 0.644 3.676 10.689 0.3200 2.1140 1.7186 38952TIP3 OH273429 2.929 7.830 10.749 -0.5327 -0.1054 0.0230 38952TIP3 H173430 2.978 7.911 10.737 1.1378 -1.1634 -0.7045 38952TIP3 H273431 2.851 7.856 10.798 -0.7527 2.1494 -1.3946 38953TIP3 OH273432 9.090 8.935 4.410 -0.2826 0.5590 -0.5195 38953TIP3 H173433 9.015 8.947 4.351 -0.5381 1.0215 -0.1107 38953TIP3 H273434 9.051 8.913 4.495 0.1263 -2.5460 -1.0148 38954TIP3 OH273435 9.106 5.309 1.091 0.0268 0.4640 -0.3223 38954TIP3 H173436 9.089 5.403 1.080 -0.6827 0.6401 1.7970 38954TIP3 H273437 9.176 5.305 1.156 1.0809 -0.4701 -1.4822 38955TIP3 OH273438 1.254 1.170 8.860 0.7760 -0.1963 -0.4034 38955TIP3 H173439 1.255 1.191 8.954 -0.2545 0.9548 -0.6165 38955TIP3 H273440 1.188 1.230 8.823 0.1713 -1.5668 -1.6439 38956TIP3 OH273441 9.012 11.069 11.203 0.5868 -0.0546 0.4098 38956TIP3 H173442 8.981 10.981 11.184 1.8324 -0.5428 0.5811 38956TIP3 H273443 9.008 11.115 11.118 1.4337 -0.7581 -0.0306 38957TIP3 OH273444 0.046 10.200 9.445 0.7846 -0.0626 0.5276 38957TIP3 H173445 0.007 10.179 9.530 1.2029 -1.2693 0.4417 38957TIP3 H273446 0.132 10.159 9.448 0.3544 -1.1554 -0.9131 38958TIP3 OH273447 4.128 2.948 3.036 -0.1011 0.6087 -0.3236 38958TIP3 H173448 4.153 3.007 2.965 -1.7070 0.8657 -0.7135 38958TIP3 H273449 4.065 2.888 2.997 2.1603 -2.0390 -0.1748 38959TIP3 OH273450 0.107 7.028 1.578 0.4140 -0.2845 0.2902 38959TIP3 H173451 0.198 7.028 1.549 0.8694 1.4305 1.5789 38959TIP3 H273452 0.063 6.967 1.519 2.0295 0.1946 -1.4856 38960TIP3 OH273453 3.592 2.587 9.022 -0.4127 0.8568 0.1735 38960TIP3 H173454 3.500 2.609 9.011 -0.3976 0.4910 -0.8589 38960TIP3 H273455 3.621 2.563 8.934 0.6159 0.7700 0.5212 38961TIP3 OH273456 0.792 10.085 11.104 -0.0109 -0.4188 -0.4816 38961TIP3 H173457 0.824 10.004 11.066 1.4546 0.2515 -0.7342 38961TIP3 H273458 0.706 10.063 11.139 0.2580 -2.0065 -0.7685 38962TIP3 OH273459 3.220 10.676 0.983 -0.4841 -0.5054 -0.5256 38962TIP3 H173460 3.168 10.755 0.994 -0.8635 -0.8792 0.4948 38962TIP3 H273461 3.305 10.697 1.023 0.5106 0.4026 -2.9613 38963TIP3 OH273462 7.584 7.205 3.745 -0.4499 -0.7483 0.2611 38963TIP3 H173463 7.518 7.250 3.692 -0.3823 -0.3267 0.5238 38963TIP3 H273464 7.642 7.275 3.775 1.0667 -1.3069 -1.2760 38964TIP3 OH273465 4.556 11.543 2.852 -0.0893 0.2812 -0.2547 38964TIP3 H173466 4.642 11.503 2.842 0.7981 2.3878 -1.4705 38964TIP3 H273467 4.496 11.468 2.855 1.9385 -1.5739 4.5094 38965TIP3 OH273468 1.019 3.301 11.423 0.2049 0.4153 0.0176 38965TIP3 H173469 1.002 3.325 11.514 -0.7094 -0.6823 0.1566 38965TIP3 H273470 1.095 3.354 11.398 -0.3928 1.7688 0.9636 38966TIP3 OH273471 6.300 9.250 0.129 0.1430 0.6212 -0.3575 38966TIP3 H173472 6.215 9.230 0.169 1.4567 0.1234 2.3871 38966TIP3 H273473 6.278 9.303 0.052 -2.8341 -2.3386 -1.8155 38967TIP3 OH273474 5.207 7.510 10.594 -0.3456 -0.8483 0.0382 38967TIP3 H173475 5.246 7.588 10.634 -1.8479 0.0261 -0.1338 38967TIP3 H273476 5.263 7.492 10.519 1.8903 -1.8673 1.8147 38968TIP3 OH273477 1.850 9.974 3.957 -0.1683 0.1543 0.0273 38968TIP3 H173478 1.795 10.052 3.960 0.7754 0.8607 -0.4297 38968TIP3 H273479 1.789 9.901 3.967 -1.3218 0.8466 -1.5378 38969TIP3 OH273480 1.646 11.830 12.115 0.2790 -0.0005 -0.1892 38969TIP3 H173481 1.636 11.808 12.022 1.4262 0.5085 -0.4478 38969TIP3 H273482 1.685 11.753 12.154 -0.5244 -0.3472 -0.0459 38970TIP3 OH273483 11.304 7.400 0.554 0.3167 0.3259 0.1028 38970TIP3 H173484 11.264 7.385 0.640 -0.1527 -1.8988 -0.4411 38970TIP3 H273485 11.390 7.358 0.559 0.8881 1.4087 -0.1092 38971TIP3 OH273486 7.847 7.797 12.036 -0.0342 -0.0093 0.7673 38971TIP3 H173487 7.792 7.743 12.093 -2.1865 -0.1009 -1.2488 38971TIP3 H273488 7.801 7.881 12.031 0.6318 0.3193 -0.0735 38972TIP3 OH273489 10.687 6.701 1.788 0.1380 -0.2847 0.3311 38972TIP3 H173490 10.646 6.729 1.706 -0.2504 1.0718 0.9635 38972TIP3 H273491 10.779 6.686 1.764 -0.1909 -0.9886 -0.5715 38973TIP3 OH273492 4.142 6.999 9.154 0.3076 0.1372 -0.0684 38973TIP3 H173493 4.086 6.938 9.106 -2.2628 1.9950 0.3688 38973TIP3 H273494 4.204 7.031 9.088 0.3832 -1.3794 -0.7746 38974TIP3 OH273495 2.177 9.251 11.307 0.1680 -0.1896 0.4578 38974TIP3 H173496 2.090 9.291 11.315 0.3344 -0.0099 1.3920 38974TIP3 H273497 2.160 9.165 11.269 -0.3008 0.3096 -0.5106 38975TIP3 OH273498 11.084 7.495 1.760 0.3161 -0.0020 0.1364 38975TIP3 H173499 11.025 7.475 1.833 -1.0018 1.2277 -0.5463 38975TIP3 H273500 11.092 7.412 1.712 -0.4679 -0.3082 0.5126 38976TIP3 OH273501 6.037 8.101 12.935 0.2577 0.0813 -0.2147 38976TIP3 H173502 5.974 8.171 12.953 -0.1127 0.1430 -1.6487 38976TIP3 H273503 5.983 8.024 12.918 0.4342 0.4253 -2.7588 38977TIP3 OH273504 9.665 4.659 10.664 -1.0542 0.2187 0.5777 38977TIP3 H173505 9.706 4.610 10.735 -1.7724 1.9200 2.2388 38977TIP3 H273506 9.585 4.611 10.644 -0.6723 -0.4632 0.6542 38978TIP3 OH273507 10.790 9.472 1.735 -0.0919 -0.1023 -0.1084 38978TIP3 H173508 10.851 9.472 1.661 0.1001 3.8910 -0.1219 38978TIP3 H273509 10.844 9.453 1.811 0.7070 0.9199 -0.4086 38979TIP3 OH273510 1.413 0.706 4.054 -0.0548 0.0485 -0.2772 38979TIP3 H173511 1.349 0.766 4.093 -1.1564 -2.0591 1.4230 38979TIP3 H273512 1.485 0.704 4.116 1.3601 1.7302 -1.7577 38980TIP3 OH273513 6.887 3.464 3.228 0.5017 -0.0416 -0.1814 38980TIP3 H173514 6.951 3.402 3.194 2.1028 0.3302 1.9447 38980TIP3 H273515 6.920 3.550 3.200 -1.5778 -0.0007 -2.9151 38981TIP3 OH273516 5.764 7.250 1.611 -0.5222 -0.1999 -0.2745 38981TIP3 H173517 5.848 7.205 1.612 0.6512 1.8353 1.3483 38981TIP3 H273518 5.757 7.287 1.524 1.8755 2.2558 0.4409 38982TIP3 OH273519 9.823 1.227 1.270 0.5693 0.2657 -0.1459 38982TIP3 H173520 9.780 1.237 1.355 -0.2871 0.3410 -0.5805 38982TIP3 H273521 9.815 1.312 1.228 -2.3282 -0.7209 -1.8071 38983TIP3 OH273522 0.239 2.276 0.606 0.3424 0.2959 -0.1343 38983TIP3 H173523 0.307 2.253 0.670 0.0460 -1.4101 -0.3819 38983TIP3 H273524 0.157 2.248 0.647 -0.0264 0.6417 -0.6164 38984TIP3 OH273525 10.864 0.643 9.067 -0.5220 0.4073 -0.2632 38984TIP3 H173526 10.833 0.557 9.094 1.7302 -0.6452 -0.7083 38984TIP3 H273527 10.932 0.665 9.130 -0.4313 1.4304 -0.6951 38985TIP3 OH273528 2.313 2.960 4.159 -0.2828 0.0777 0.1773 38985TIP3 H173529 2.294 2.868 4.139 -0.0537 -0.1615 1.0284 38985TIP3 H273530 2.405 2.961 4.183 0.8889 1.1945 -3.6921 38986TIP3 OH273531 2.980 0.994 3.654 0.0684 0.7165 0.1426 38986TIP3 H173532 2.954 0.904 3.634 -1.4505 1.4638 -1.5423 38986TIP3 H273533 2.899 1.045 3.646 0.8626 2.2212 1.2307 38987TIP3 OH273534 11.428 7.086 8.458 -0.1140 0.3902 0.4228 38987TIP3 H173535 11.346 7.047 8.429 0.3151 -0.2638 0.0427 38987TIP3 H273536 11.495 7.045 8.402 0.2499 2.5671 -0.8388 38988TIP3 OH273537 6.096 7.976 1.491 -0.3029 0.3345 0.2665 38988TIP3 H173538 6.008 8.012 1.486 -1.0247 -0.3521 4.4241 38988TIP3 H273539 6.086 7.892 1.536 2.3832 -0.1393 0.1644 38989TIP3 OH273540 10.836 8.347 0.523 -0.7519 -0.1930 -0.6457 38989TIP3 H173541 10.831 8.317 0.433 0.6861 0.1762 -0.8627 38989TIP3 H273542 10.897 8.288 0.566 1.4559 1.7685 -0.8679 38990TIP3 OH273543 11.120 1.080 3.345 -0.3070 -0.1445 -0.2744 38990TIP3 H173544 11.183 1.033 3.289 0.9755 -1.0116 1.7674 38990TIP3 H273545 11.099 1.017 3.414 -1.0845 1.2082 0.7458 38991TIP3 OH273546 10.007 10.686 1.924 0.1774 0.0560 -0.3466 38991TIP3 H173547 10.000 10.592 1.939 1.8701 -0.2450 -1.1555 38991TIP3 H273548 10.099 10.699 1.899 -0.4111 1.6922 -1.8514 38992TIP3 OH273549 2.779 9.981 11.240 0.6869 0.2038 0.3817 38992TIP3 H173550 2.753 9.953 11.328 0.9035 0.8100 0.6433 38992TIP3 H273551 2.716 9.939 11.182 -0.2772 0.8645 0.9280 38993TIP3 OH273552 3.008 8.007 0.961 0.1036 -0.5307 -0.3048 38993TIP3 H173553 3.052 8.055 1.031 -3.4879 0.0140 1.8688 38993TIP3 H273554 2.976 7.927 1.002 -1.9296 -0.3181 -1.3300 38994TIP3 OH273555 4.312 4.577 8.485 0.1208 0.8841 0.5231 38994TIP3 H173556 4.219 4.557 8.469 -0.1312 2.4658 -0.1509 38994TIP3 H273557 4.316 4.672 8.487 1.5327 0.8251 1.9062 38995TIP3 OH273558 10.838 1.162 9.792 -0.3019 0.3636 0.8715 38995TIP3 H173559 10.773 1.222 9.755 -0.8094 0.5777 2.0941 38995TIP3 H273560 10.873 1.116 9.715 -1.0827 1.0400 0.0837 38996TIP3 OH273561 3.498 6.999 2.775 -0.3662 -0.2903 0.6177 38996TIP3 H173562 3.431 7.064 2.798 -1.6654 -1.9026 1.5733 38996TIP3 H273563 3.579 7.033 2.814 -1.5290 -0.4686 3.4173 38997TIP3 OH273564 8.080 5.806 0.676 -0.4827 0.4572 0.1870 38997TIP3 H173565 8.052 5.862 0.748 0.6114 1.9216 -0.4751 38997TIP3 H273566 8.003 5.753 0.655 -0.3417 -1.4059 3.6168 38998TIP3 OH273567 3.653 7.045 3.186 -0.0343 -0.0063 -0.2365 38998TIP3 H173568 3.678 7.006 3.102 -1.3872 0.5582 -0.9397 38998TIP3 H273569 3.730 7.095 3.212 0.6480 -0.7186 -0.8019 38999TIP3 OH273570 9.830 4.809 3.635 -0.7221 0.3733 0.3320 38999TIP3 H173571 9.925 4.804 3.648 -0.5115 1.2072 -0.7673 38999TIP3 H273572 9.804 4.892 3.675 -0.5163 1.5268 -1.7772 39000TIP3 OH273573 7.327 9.461 0.449 0.4302 -0.5330 -0.6146 39000TIP3 H173574 7.334 9.508 0.366 -1.0804 -0.9553 -1.0033 39000TIP3 H273575 7.244 9.414 0.444 -0.1427 0.1269 1.4942 39001TIP3 OH273576 2.869 0.243 10.505 0.2486 -0.0170 -0.2217 39001TIP3 H173577 2.859 0.148 10.512 -0.3108 0.0006 -0.7173 39001TIP3 H273578 2.952 0.255 10.460 -0.0370 -0.2873 -0.8207 39002TIP3 OH273579 2.707 6.147 0.987 0.1160 -0.5727 -0.0178 39002TIP3 H173580 2.795 6.182 0.977 -0.3789 0.6948 -0.1208 39002TIP3 H273581 2.667 6.156 0.900 0.2770 -2.2960 -0.2892 39003TIP3 OH273582 9.440 11.132 11.513 0.1362 -0.4003 0.0093 39003TIP3 H173583 9.375 11.201 11.523 0.9407 0.4306 -0.2475 39003TIP3 H273584 9.392 11.050 11.526 -1.1373 0.1408 -1.0805 39004TIP3 OH273585 5.827 1.916 3.442 -0.3154 -0.3404 -0.2626 39004TIP3 H173586 5.747 1.967 3.429 -1.6386 -1.9867 1.0304 39004TIP3 H273587 5.801 1.825 3.430 1.1959 -0.9759 0.8620 39005TIP3 OH273588 6.451 0.714 2.231 -0.5941 0.6987 -0.1372 39005TIP3 H173589 6.519 0.774 2.264 -2.8352 2.8478 0.8619 39005TIP3 H273590 6.453 0.640 2.292 1.4839 0.1657 -0.7471 39006TIP3 OH273591 3.958 8.623 3.395 -0.2281 -0.1226 0.0894 39006TIP3 H173592 3.894 8.580 3.451 1.1363 -0.1500 1.6917 39006TIP3 H273593 4.025 8.557 3.379 1.3943 1.0070 1.7651 39007TIP3 OH273594 1.905 11.661 11.236 0.1000 -0.0091 0.0363 39007TIP3 H173595 1.964 11.589 11.215 -1.5867 -1.0356 -1.5146 39007TIP3 H273596 1.946 11.738 11.198 0.7704 -0.5895 -0.4362 39008TIP3 OH273597 8.951 1.487 12.071 0.0324 -0.2010 0.5052 39008TIP3 H173598 9.019 1.420 12.072 -1.4201 -1.7739 -0.7948 39008TIP3 H273599 8.936 1.504 11.978 -0.1230 1.4667 0.7931 39009TIP3 OH273600 7.358 4.394 11.041 -0.3019 -0.3875 0.2796 39009TIP3 H173601 7.436 4.448 11.045 -1.6947 1.6719 2.2700 39009TIP3 H273602 7.365 4.336 11.117 -0.9054 0.1882 0.7963 39010TIP3 OH273603 4.118 11.068 8.986 -0.2420 0.2162 0.1795 39010TIP3 H173604 4.169 11.100 9.061 -0.4384 0.2317 0.3059 39010TIP3 H273605 4.115 10.973 8.998 -0.5697 0.2508 0.3808 39011TIP3 OH273606 5.874 2.358 10.984 -0.6917 -0.0682 -0.0905 39011TIP3 H173607 5.806 2.406 11.031 -1.1443 -0.6659 -0.1198 39011TIP3 H273608 5.847 2.266 10.990 -0.6888 -0.1684 -1.3863 39012TIP3 OH273609 9.303 2.383 9.460 -0.6927 0.2892 0.1940 39012TIP3 H173610 9.217 2.420 9.438 0.3774 3.0152 0.1422 39012TIP3 H273611 9.348 2.454 9.506 1.5919 -1.0010 0.0887 39013TIP3 OH273612 1.364 1.080 0.318 -0.1928 0.2151 -0.3443 39013TIP3 H173613 1.283 1.129 0.333 1.0125 2.5111 -0.8056 39013TIP3 H273614 1.395 1.057 0.405 -0.1619 1.4608 0.0017 39014TIP3 OH273615 9.833 11.481 11.944 0.2516 -0.2081 -0.1141 39014TIP3 H173616 9.812 11.425 12.019 2.9146 1.4835 2.0765 39014TIP3 H273617 9.791 11.565 11.964 -0.8415 -0.3478 -1.6613 39015TIP3 OH273618 4.950 8.285 10.717 0.5258 -0.1797 0.1509 39015TIP3 H173619 4.985 8.208 10.760 1.3283 0.3183 0.4196 39015TIP3 H273620 4.858 8.289 10.744 0.4858 -1.0210 0.1425 39016TIP3 OH273621 0.943 1.485 12.780 -0.5114 -0.1407 -0.1568 39016TIP3 H173622 0.937 1.419 12.711 -1.5420 0.3735 -0.5930 39016TIP3 H273623 0.979 1.562 12.736 -0.9174 0.1035 -0.0712 39017TIP3 OH273624 1.239 0.040 10.288 0.0891 0.2056 -0.1437 39017TIP3 H173625 1.328 0.074 10.281 1.4552 -3.1972 -1.3410 39017TIP3 H273626 1.187 0.096 10.229 1.1994 2.6425 1.0701 39018TIP3 OH273627 4.807 4.193 4.081 -0.4633 0.2574 -0.4670 39018TIP3 H173628 4.824 4.099 4.074 -0.8134 0.2246 -0.9517 39018TIP3 H273629 4.849 4.220 4.163 0.5803 -0.1087 -0.8718 39019TIP3 OH273630 4.718 11.084 8.942 0.6792 0.8153 -0.0670 39019TIP3 H173631 4.663 11.038 8.880 1.7258 -2.3404 1.1547 39019TIP3 H273632 4.807 11.065 8.914 1.1635 -0.3090 2.0349 39020TIP3 OH273633 9.915 10.741 2.727 0.5187 0.4673 0.0264 39020TIP3 H173634 9.931 10.650 2.754 0.8452 0.9205 1.4680 39020TIP3 H273635 9.934 10.742 2.633 0.1344 -1.0350 -0.1002 39021TIP3 OH273636 3.026 4.350 11.418 -0.5480 -0.7119 -0.0065 39021TIP3 H173637 2.961 4.419 11.419 -1.0254 -1.1574 -0.0948 39021TIP3 H273638 2.990 4.283 11.361 -1.0565 -1.9570 1.6879 39022TIP3 OH273639 7.363 7.387 9.638 0.1704 0.2014 -0.2825 39022TIP3 H173640 7.319 7.405 9.721 -0.4499 -0.8512 -0.3620 39022TIP3 H273641 7.315 7.439 9.573 -0.7826 -0.6863 -0.3161 39023TIP3 OH273642 5.470 10.436 12.603 -0.3984 0.6036 0.1102 39023TIP3 H173643 5.459 10.531 12.614 2.0022 1.1891 -1.6482 39023TIP3 H273644 5.560 10.419 12.633 -0.2440 -0.8166 -1.0729 39024TIP3 OH273645 1.754 3.164 12.399 0.1402 0.4930 -0.2677 39024TIP3 H173646 1.663 3.174 12.426 0.1999 1.5499 -0.4138 39024TIP3 H273647 1.752 3.171 12.303 0.0994 -1.8894 -0.5046 39025TIP3 OH273648 4.840 4.712 2.473 -0.1380 -0.1702 0.6493 39025TIP3 H173649 4.836 4.622 2.505 -0.1414 0.0238 1.2143 39025TIP3 H273650 4.904 4.755 2.530 0.4115 0.0026 -0.0914 39026TIP3 OH273651 8.095 1.154 12.349 -0.9142 0.0744 0.1577 39026TIP3 H173652 8.178 1.139 12.394 0.0583 1.6995 -0.9980 39026TIP3 H273653 8.052 1.068 12.349 0.7455 -0.8000 0.7914 39027TIP3 OH273654 4.655 6.075 11.671 0.5945 0.4310 -0.4588 39027TIP3 H173655 4.574 6.088 11.721 0.1617 -0.3377 -0.9277 39027TIP3 H273656 4.664 5.980 11.665 1.4868 0.5083 -0.5061 39028TIP3 OH273657 8.292 2.687 9.296 -0.6169 0.4325 -0.3166 39028TIP3 H173658 8.296 2.768 9.347 -3.5414 -0.9651 2.5439 39028TIP3 H273659 8.319 2.618 9.357 0.2816 -0.9657 -2.1803 39029TIP3 OH273660 3.604 11.049 12.806 -0.2559 0.3375 -0.5041 39029TIP3 H173661 3.628 11.139 12.826 0.3002 0.0504 0.1758 39029TIP3 H273662 3.623 11.001 12.887 -0.5916 -0.3750 -0.8418 39030TIP3 OH273663 0.740 3.923 7.955 0.3890 0.2515 -0.2354 39030TIP3 H173664 0.699 3.840 7.978 1.9889 -0.3871 0.4756 39030TIP3 H273665 0.755 3.918 7.861 0.4539 -0.2467 -0.1995 39031TIP3 OH273666 10.033 9.092 2.511 -0.2700 0.3301 -0.1915 39031TIP3 H173667 10.057 9.119 2.423 1.5202 0.6195 0.3290 39031TIP3 H273668 10.089 9.015 2.528 -1.3687 -0.3785 0.3080 39032TIP3 OH273669 0.527 3.894 9.431 0.6934 -0.0942 0.1382 39032TIP3 H173670 0.516 3.858 9.519 1.9612 -0.8970 -0.0051 39032TIP3 H273671 0.622 3.890 9.415 0.5662 0.7643 -0.9595 39033TIP3 OH273672 2.397 2.374 11.037 -0.3675 -0.3371 0.4451 39033TIP3 H173673 2.395 2.467 11.017 -0.2121 -0.3718 0.2643 39033TIP3 H273674 2.331 2.363 11.105 1.3619 0.3622 2.3525 39034TIP3 OH273675 5.210 8.797 10.174 -0.7560 0.0089 -0.4282 39034TIP3 H173676 5.193 8.883 10.135 -0.4782 0.7276 0.9579 39034TIP3 H273677 5.255 8.748 10.106 -0.2227 1.2333 -0.9889 39035TIP3 OH273678 0.110 7.720 2.398 -0.2340 -0.7388 0.1996 39035TIP3 H173679 0.071 7.669 2.469 0.0710 -1.8986 -0.4315 39035TIP3 H273680 0.201 7.732 2.425 -0.6429 0.7416 1.0117 39036TIP3 OH273681 9.205 1.439 11.569 -0.2398 0.1184 -0.1865 39036TIP3 H173682 9.155 1.439 11.488 -1.9247 -1.5455 0.7928 39036TIP3 H273683 9.270 1.508 11.557 0.6622 -1.1405 -3.5902 39037TIP3 OH273684 9.453 8.215 4.842 -0.1096 -0.2189 -0.1936 39037TIP3 H173685 9.491 8.277 4.779 0.1237 -0.9094 -0.7571 39037TIP3 H273686 9.505 8.135 4.830 -2.7769 -1.8302 -2.2809 39038TIP3 OH273687 5.204 9.143 2.430 -0.4114 -0.1166 -0.4297 39038TIP3 H173688 5.114 9.123 2.402 0.3957 -2.7827 -1.4128 39038TIP3 H273689 5.258 9.118 2.356 1.2264 0.6648 0.4605 39039TIP3 OH273690 9.603 6.035 2.090 0.7590 -0.2438 0.2031 39039TIP3 H173691 9.539 6.105 2.075 0.1350 -1.1771 -1.8855 39039TIP3 H273692 9.669 6.075 2.146 -0.9136 1.1881 1.2889 39040TIP3 OH273693 5.894 0.487 12.877 1.1064 -0.1315 0.2535 39040TIP3 H173694 5.907 0.576 12.846 -3.3598 0.2811 -1.1627 39040TIP3 H273695 5.969 0.438 12.842 1.6979 2.3619 -2.3100 39041TIP3 OH273696 2.471 5.529 9.774 -0.1985 0.4065 -0.1397 39041TIP3 H173697 2.532 5.490 9.711 -2.0743 -2.3094 -0.4888 39041TIP3 H273698 2.406 5.573 9.719 -2.1473 -2.4316 -0.3640 39042TIP3 OH273699 4.096 2.082 2.835 0.0507 0.2930 -0.3340 39042TIP3 H173700 4.168 2.024 2.861 0.7138 0.7484 -1.1164 39042TIP3 H273701 4.140 2.160 2.801 -0.8251 0.5039 -0.9908 39043TIP3 OH273702 7.047 6.746 10.892 1.0647 -0.0784 -0.0121 39043TIP3 H173703 6.975 6.738 10.830 1.3908 -0.6075 -0.3312 39043TIP3 H273704 7.012 6.800 10.963 0.5565 0.1842 -0.4542 39044TIP3 OH273705 10.449 0.104 1.534 0.1388 0.6551 -0.0145 39044TIP3 H173706 10.473 0.040 1.467 0.5995 0.4871 0.3059 39044TIP3 H273707 10.372 0.067 1.577 0.1196 0.5440 -0.1441 39045TIP3 OH273708 5.139 4.553 12.167 0.2303 -0.0874 -0.1790 39045TIP3 H173709 5.204 4.584 12.230 0.7878 -0.5672 -0.5060 39045TIP3 H273710 5.187 4.547 12.084 0.2632 -2.1148 -0.0752 39046TIP3 OH273711 4.673 4.107 9.093 -0.0784 0.0431 -0.3470 39046TIP3 H173712 4.683 4.202 9.092 0.3390 0.0007 -1.0961 39046TIP3 H273713 4.662 4.085 9.186 0.0648 0.7914 -0.1444 39047TIP3 OH273714 7.790 6.588 11.419 -0.1494 0.5481 -0.0356 39047TIP3 H173715 7.873 6.635 11.433 -0.4413 0.4393 2.6260 39047TIP3 H273716 7.723 6.654 11.435 -0.5797 0.2109 -0.4529 39048TIP3 OH273717 4.191 10.795 1.021 0.5371 0.0438 0.1664 39048TIP3 H173718 4.101 10.827 1.028 0.1901 -0.8359 -0.1692 39048TIP3 H273719 4.244 10.866 1.057 -0.3584 0.1957 1.2557 39049TIP3 OH273720 6.906 2.287 9.125 -0.0892 0.6436 -0.1660 39049TIP3 H173721 6.842 2.343 9.080 -2.2067 -1.0996 0.4613 39049TIP3 H273722 6.861 2.203 9.133 1.9675 -0.3933 1.2048 39050TIP3 OH273723 9.949 8.134 3.577 0.6840 -0.2000 -0.3850 39050TIP3 H173724 9.981 8.198 3.513 1.1244 1.2977 1.2459 39050TIP3 H273725 10.026 8.109 3.627 0.0064 0.4076 1.0215 39051TIP3 OH273726 9.523 1.705 12.025 0.6154 -0.3577 0.1222 39051TIP3 H173727 9.522 1.764 12.101 0.7574 1.7572 -1.4280 39051TIP3 H273728 9.446 1.729 11.974 0.4313 -1.8529 -0.3620 39052TIP3 OH273729 1.397 10.886 2.345 -0.1747 0.1160 -0.2800 39052TIP3 H173730 1.323 10.925 2.390 0.8572 0.1087 1.5326 39052TIP3 H273731 1.361 10.852 2.263 -2.1685 0.0225 0.5929 39053TIP3 OH273732 1.372 3.501 0.554 0.1487 -0.0876 0.0609 39053TIP3 H173733 1.348 3.524 0.464 -1.9451 0.9139 0.8092 39053TIP3 H273734 1.347 3.410 0.563 -1.9621 0.4523 0.2795 39054TIP3 OH273735 0.303 10.677 0.392 0.3332 -0.1835 0.7348 39054TIP3 H173736 0.239 10.660 0.460 1.6661 -0.6390 1.9193 39054TIP3 H273737 0.387 10.655 0.431 1.3358 1.2441 -0.4651 39055TIP3 OH273738 3.850 7.764 3.107 0.0450 0.2549 0.4386 39055TIP3 H173739 3.924 7.824 3.109 -0.3994 0.8089 1.6780 39055TIP3 H273740 3.778 7.814 3.145 -0.7339 -0.5679 0.0852 39056TIP3 OH273741 7.667 1.266 2.796 0.0119 -0.3116 -0.1610 39056TIP3 H173742 7.627 1.351 2.778 -1.3491 -1.2397 -1.8307 39056TIP3 H273743 7.639 1.244 2.885 1.3998 1.4698 0.7869 39057TIP3 OH273744 8.505 0.417 2.980 -0.1744 0.4876 0.0191 39057TIP3 H173745 8.532 0.447 2.893 -1.8786 -1.2559 -1.1869 39057TIP3 H273746 8.519 0.493 3.036 -1.9912 2.8059 -2.3686 39058TIP3 OH273747 7.806 0.775 1.401 0.2262 -1.0471 0.7038 39058TIP3 H173748 7.721 0.732 1.407 -0.0919 -0.2381 2.3228 39058TIP3 H273749 7.869 0.703 1.408 -0.3003 -1.5697 0.2377 39059TIP3 OH273750 9.685 1.615 0.195 -0.3110 0.2686 -0.1261 39059TIP3 H173751 9.649 1.590 0.110 -1.0453 1.4291 -0.1637 39059TIP3 H273752 9.651 1.548 0.255 -0.8189 0.1627 -0.5217 39060TIP3 OH273753 7.614 4.285 9.948 -0.1207 -0.4132 -0.1445 39060TIP3 H173754 7.530 4.247 9.921 -0.1354 -0.5192 0.0479 39060TIP3 H273755 7.667 4.283 9.869 0.6287 -2.8680 0.3212 39061TIP3 OH273756 11.183 2.906 0.899 0.6142 0.4318 -0.2787 39061TIP3 H173757 11.131 2.829 0.918 1.6172 -0.8729 -2.3806 39061TIP3 H273758 11.127 2.961 0.844 -0.0036 1.1219 0.9982 39062TIP3 OH273759 5.743 5.681 8.370 -0.1528 0.2787 -0.5379 39062TIP3 H173760 5.785 5.672 8.285 -0.2864 -2.4828 -0.3923 39062TIP3 H273761 5.803 5.641 8.432 -1.0066 0.3299 0.3617 39063TIP3 OH273762 3.442 9.605 10.096 0.0404 -0.4036 -0.3878 39063TIP3 H173763 3.475 9.520 10.067 1.4820 0.2024 -0.6197 39063TIP3 H273764 3.437 9.597 10.191 -1.7424 -1.3710 -0.5148 39064TIP3 OH273765 8.085 10.203 8.116 -0.1851 0.4048 0.1184 39064TIP3 H173766 8.172 10.210 8.078 -0.0721 0.0307 0.2970 39064TIP3 H273767 8.077 10.279 8.173 -0.6346 1.3615 -1.1805 39065TIP3 OH273768 8.615 1.664 2.654 0.1461 1.1953 -0.3478 39065TIP3 H173769 8.640 1.572 2.659 1.5270 1.5517 -0.4668 39065TIP3 H273770 8.551 1.676 2.725 0.2265 0.2384 -0.1122 39066TIP3 OH273771 4.207 5.081 2.525 -0.8337 0.6591 0.0568 39066TIP3 H173772 4.187 5.012 2.461 2.1195 0.0253 -0.3169 39066TIP3 H273773 4.201 5.162 2.475 1.4213 0.1730 -1.1387 39067TIP3 OH273774 8.827 5.908 5.190 0.1462 0.1085 -0.1055 39067TIP3 H173775 8.848 5.983 5.134 0.5107 0.0574 -0.0362 39067TIP3 H273776 8.840 5.832 5.134 -1.1213 0.1296 -0.4608 39068TIP3 OH273777 0.713 9.965 0.741 0.0963 0.3318 0.3847 39068TIP3 H173778 0.795 9.975 0.789 1.0574 -1.6153 -0.7547 39068TIP3 H273779 0.669 9.892 0.783 0.0813 -0.1798 -0.4861 39069TIP3 OH273780 11.729 7.942 9.647 0.8045 -0.1101 0.4244 39069TIP3 H173781 11.772 8.003 9.707 -0.4042 1.0919 0.1158 39069TIP3 H273782 11.669 7.997 9.596 0.3468 -1.4250 -0.4960 39070TIP3 OH273783 0.590 11.368 10.968 0.4175 0.4141 0.4055 39070TIP3 H173784 0.602 11.459 10.995 0.3788 0.5235 0.0662 39070TIP3 H273785 0.498 11.363 10.941 0.7885 0.6675 -0.9941 39071TIP3 OH273786 10.541 3.538 12.874 0.6052 -0.1065 0.0634 39071TIP3 H173787 10.582 3.612 12.918 -1.4943 0.7654 0.6979 39071TIP3 H273788 10.478 3.505 12.938 0.2530 -1.3058 -0.8732 39072TIP3 OH273789 2.229 9.004 10.228 0.1981 -0.2905 0.5287 39072TIP3 H173790 2.279 9.049 10.296 -1.5052 1.3500 0.7895 39072TIP3 H273791 2.295 8.972 10.167 1.5832 1.4913 1.0174 39073TIP3 OH273792 3.546 3.374 2.357 -0.7803 -0.3860 -0.5514 39073TIP3 H173793 3.592 3.385 2.274 -0.2077 -1.9746 -0.4879 39073TIP3 H273794 3.609 3.329 2.413 -1.6215 -0.5247 0.3009 39074TIP3 OH273795 11.267 10.166 8.524 0.3153 0.0851 -0.2645 39074TIP3 H173796 11.271 10.095 8.588 -1.5832 0.7964 0.6927 39074TIP3 H273797 11.238 10.123 8.443 -0.3704 -0.3150 0.1850 39075TIP3 OH273798 2.002 10.361 2.941 0.1510 -0.2185 -0.3854 39075TIP3 H173799 1.989 10.290 2.879 -0.3987 -0.1742 -0.3236 39075TIP3 H273800 1.959 10.331 3.021 -0.3953 0.3293 -0.4642 39076TIP3 OH273801 1.346 11.626 2.351 -0.3454 0.1230 -0.6872 39076TIP3 H173802 1.359 11.657 2.261 0.2197 -0.2916 -0.7514 39076TIP3 H273803 1.288 11.692 2.391 -1.5492 -0.2883 -1.6888 39077TIP3 OH273804 6.123 2.703 8.416 0.0511 0.7263 -0.4510 39077TIP3 H173805 6.195 2.732 8.360 0.7062 2.4346 1.1722 39077TIP3 H273806 6.083 2.784 8.448 -1.4299 -0.1970 0.1341 39078TIP3 OH273807 3.010 -0.016 0.106 -0.3052 0.2839 0.0837 39078TIP3 H173808 3.009 0.079 0.118 -1.2489 0.0734 2.3618 39078TIP3 H273809 2.956 -0.032 0.029 0.8147 1.6253 -1.0232 39079TIP3 OH273810 5.973 8.967 2.536 0.4008 -0.8664 0.3013 39079TIP3 H173811 5.951 9.048 2.489 -0.7426 -0.7732 0.9635 39079TIP3 H273812 5.972 8.899 2.468 -0.1697 -0.5609 -0.0070 39080TIP3 OH273813 6.927 8.802 3.865 -0.2826 -0.1274 0.9175 39080TIP3 H173814 6.960 8.817 3.777 1.6812 -0.9054 1.4410 39080TIP3 H273815 6.899 8.888 3.897 0.0906 0.3558 -0.0461 39081TIP3 OH273816 3.565 6.264 10.106 0.2391 -0.1966 -0.0475 39081TIP3 H173817 3.557 6.247 10.199 -0.8154 -1.1933 -0.2899 39081TIP3 H273818 3.577 6.178 10.066 4.6381 0.4443 -0.5828 39082TIP3 OH273819 5.712 9.795 0.246 -0.2556 -0.8908 0.2780 39082TIP3 H173820 5.802 9.786 0.278 -0.0102 -0.3977 -0.2761 39082TIP3 H273821 5.702 9.888 0.227 -2.5094 0.2326 5.1641 39083TIP3 OH273822 9.716 7.384 0.623 -0.4810 0.0920 -0.5452 39083TIP3 H173823 9.756 7.379 0.536 -2.5775 1.3616 -1.6522 39083TIP3 H273824 9.666 7.465 0.622 0.6560 0.9958 2.4483 39084TIP3 OH273825 0.581 8.567 3.706 -0.3599 -0.2355 0.1999 39084TIP3 H173826 0.488 8.551 3.718 -0.8031 1.6247 -0.3657 39084TIP3 H273827 0.616 8.579 3.794 -1.1638 1.3848 0.3398 39085TIP3 OH273828 5.799 9.493 0.125 -0.7174 0.4148 -0.3695 39085TIP3 H173829 5.855 9.569 0.142 -0.7351 0.3431 0.0357 39085TIP3 H273830 5.748 9.483 0.206 -0.3775 -0.3155 -0.2358 39086TIP3 OH273831 10.081 1.501 0.667 0.3134 -0.1615 0.3753 39086TIP3 H173832 9.989 1.503 0.641 0.2140 -0.1792 0.7216 39086TIP3 H273833 10.096 1.410 0.693 0.5412 -0.2555 -0.0758 39087TIP3 OH273834 0.129 10.722 1.284 -0.3661 -0.0799 -0.1443 39087TIP3 H173835 0.132 10.787 1.354 -1.7639 -1.2476 1.0754 39087TIP3 H273836 0.191 10.654 1.310 0.4167 0.3068 -0.9528 39088TIP3 OH273837 8.930 11.220 0.548 0.2063 0.5719 -0.5760 39088TIP3 H173838 8.862 11.268 0.596 1.2451 0.8004 0.7072 39088TIP3 H273839 8.993 11.193 0.615 1.3538 0.2978 -1.7245 39089TIP3 OH273840 5.790 8.263 4.471 -0.2553 0.0198 -0.4667 39089TIP3 H173841 5.840 8.239 4.548 -1.1623 -0.2422 0.0620 39089TIP3 H273842 5.739 8.185 4.449 -0.1553 0.1541 -1.2162 39090TIP3 OH273843 2.051 8.816 10.292 0.0488 -0.1626 0.1753 39090TIP3 H173844 2.099 8.893 10.322 -0.9657 0.3671 0.4795 39090TIP3 H273845 2.108 8.776 10.228 1.5666 -0.4067 1.6086 39091TIP3 OH273846 10.607 3.023 8.066 0.4326 -0.1001 0.0460 39091TIP3 H173847 10.561 3.099 8.101 -1.3980 -0.9543 -0.4077 39091TIP3 H273848 10.685 3.060 8.023 -0.8088 1.6218 -0.8546 39092TIP3 OH273849 1.248 3.116 12.507 0.4640 0.3721 -0.4700 39092TIP3 H173850 1.265 3.064 12.586 0.7938 -1.3699 -1.6414 39092TIP3 H273851 1.200 3.192 12.539 2.6605 0.9673 1.7497 39093TIP3 OH273852 8.599 7.734 4.008 0.4531 -0.5102 0.0322 39093TIP3 H173853 8.532 7.771 3.951 0.9951 1.1253 0.4052 39093TIP3 H273854 8.562 7.743 4.096 0.8185 -0.3737 0.1703 39094TIP3 OH273855 7.949 6.077 11.730 0.2628 -0.0021 0.4321 39094TIP3 H173856 7.991 6.056 11.647 -0.1410 -1.8027 0.6517 39094TIP3 H273857 7.900 5.998 11.753 -1.3877 1.2097 1.3158 39095TIP3 OH273858 3.553 9.374 9.324 -0.0087 0.2251 -0.5382 39095TIP3 H173859 3.513 9.416 9.248 -0.7579 1.7737 0.6468 39095TIP3 H273860 3.623 9.433 9.351 0.5860 -0.5620 -0.3111 39096TIP3 OH273861 11.813 4.423 8.223 0.0604 -0.5665 0.3050 39096TIP3 H173862 11.883 4.476 8.185 0.4089 -1.1403 0.1321 39096TIP3 H273863 11.857 4.368 8.288 -0.2680 -0.7509 0.3765 39097TIP3 OH273864 8.161 0.240 12.534 0.1061 -0.2905 -0.1547 39097TIP3 H173865 8.115 0.166 12.573 -0.2117 -0.6435 -1.1829 39097TIP3 H273866 8.119 0.252 12.449 0.2248 1.0028 -0.0534 39098TIP3 OH273867 10.728 1.373 0.527 -0.3470 0.8861 -0.2231 39098TIP3 H173868 10.641 1.408 0.549 -0.8455 1.1976 -2.4390 39098TIP3 H273869 10.784 1.450 0.523 -0.3855 0.8955 -0.5805 39099TIP3 OH273870 4.651 9.079 4.396 -0.3284 -0.0263 -0.2751 39099TIP3 H173871 4.584 9.046 4.455 1.3771 -1.8214 0.7803 39099TIP3 H273872 4.626 9.170 4.380 -0.7503 0.6630 3.4372 39100TIP3 OH273873 5.449 2.762 11.430 -0.8473 0.0499 -0.0350 39100TIP3 H173874 5.364 2.764 11.387 0.1805 -0.2567 -2.2249 39100TIP3 H273875 5.452 2.676 11.473 -1.5389 -0.0457 -0.1745 39101TIP3 OH273876 2.833 11.745 9.314 -0.3963 0.0192 -0.6381 39101TIP3 H173877 2.871 11.741 9.226 -2.3766 2.0018 -1.7115 39101TIP3 H273878 2.836 11.655 9.346 1.0401 -0.6265 -2.4483 39102TIP3 OH273879 8.639 1.111 0.805 -0.1391 -0.5697 0.1858 39102TIP3 H173880 8.682 1.030 0.778 -0.2748 -0.6343 0.1616 39102TIP3 H273881 8.638 1.107 0.901 1.1065 0.0606 0.2432 39103TIP3 OH273882 6.422 0.090 3.416 0.1029 -0.5820 -0.1797 39103TIP3 H173883 6.508 0.075 3.454 0.3166 -0.4573 -0.6008 39103TIP3 H273884 6.362 0.035 3.467 0.1532 0.6128 1.2254 39104TIP3 OH273885 4.882 1.475 10.779 -0.7335 0.5006 0.1801 39104TIP3 H173886 4.839 1.475 10.693 0.4166 -0.1163 -0.4112 39104TIP3 H273887 4.893 1.383 10.800 -0.7458 0.6515 0.8686 39105TIP3 OH273888 10.240 1.452 2.452 0.2377 -0.2078 0.5303 39105TIP3 H173889 10.327 1.486 2.473 1.1382 0.2762 -3.3172 39105TIP3 H273890 10.240 1.363 2.490 2.3196 -0.1441 0.8148 39106TIP3 OH273891 6.370 8.845 0.552 0.0571 0.2737 -0.1059 39106TIP3 H173892 6.401 8.756 0.567 -0.0526 0.4108 1.0734 39106TIP3 H273893 6.391 8.864 0.461 -1.6881 -1.6679 -0.9944 39107TIP3 OH273894 1.291 7.632 11.511 0.2527 0.2664 0.1260 39107TIP3 H173895 1.246 7.716 11.518 -0.8708 -0.2326 -0.7824 39107TIP3 H273896 1.322 7.629 11.421 -0.5793 -0.6864 -0.1527 39108TIP3 OH273897 1.099 1.194 12.765 0.3829 0.1086 0.2625 39108TIP3 H173898 1.105 1.160 12.676 0.1752 -0.4155 0.4478 39108TIP3 H273899 1.120 1.119 12.821 -0.3917 0.2034 0.6828 39109TIP3 OH273900 3.934 5.367 3.669 -0.1314 0.1351 0.2087 39109TIP3 H173901 4.008 5.362 3.729 -0.0007 -0.2310 0.0202 39109TIP3 H273902 3.868 5.416 3.717 -0.3136 -0.8013 0.9599 39110TIP3 OH273903 0.474 7.042 4.168 -0.3386 0.8711 0.0435 39110TIP3 H173904 0.493 6.950 4.151 0.7258 1.5051 -2.6870 39110TIP3 H273905 0.558 7.080 4.195 -0.5338 1.2788 0.0997 39111TIP3 OH273906 2.935 11.723 9.037 -0.1798 0.3839 -0.0266 39111TIP3 H173907 2.917 11.629 9.025 -1.7908 0.5341 0.9749 39111TIP3 H273908 2.876 11.767 8.975 1.1731 0.7445 -1.1043 39112TIP3 OH273909 0.188 10.681 9.419 0.3467 0.0836 0.0083 39112TIP3 H173910 0.138 10.760 9.399 0.2023 0.1788 0.7406 39112TIP3 H273911 0.255 10.677 9.350 -0.8084 -0.1850 -1.1409 39113TIP3 OH273912 4.082 7.472 12.231 0.1007 -0.2812 -0.7027 39113TIP3 H173913 4.033 7.554 12.232 -0.9956 -0.9073 -1.2325 39113TIP3 H273914 4.144 7.481 12.158 0.4567 0.3225 -0.3368 39114TIP3 OH273915 8.117 2.315 3.663 0.2422 0.1844 -0.4415 39114TIP3 H173916 8.127 2.220 3.676 0.9827 -0.0005 -2.0741 39114TIP3 H273917 8.087 2.348 3.748 -1.2176 -1.6633 -0.1745 39115TIP3 OH273918 0.515 2.206 4.165 0.1764 0.5414 0.2391 39115TIP3 H173919 0.549 2.294 4.149 0.9290 0.6971 2.2850 39115TIP3 H273920 0.459 2.217 4.242 0.2101 -0.7437 0.4590 39116TIP3 OH273921 4.771 7.661 11.916 0.0513 0.0881 0.0242 39116TIP3 H173922 4.723 7.618 11.987 -0.6601 0.6242 -0.1210 39116TIP3 H273923 4.808 7.740 11.957 1.6698 -0.8081 0.3883 39117TIP3 OH273924 9.546 5.055 10.611 -0.1868 -0.1833 0.0471 39117TIP3 H173925 9.516 5.142 10.585 2.4945 -0.0024 -3.1147 39117TIP3 H273926 9.638 5.068 10.633 -0.1280 -1.9985 1.0282 39118TIP3 OH273927 9.527 7.346 9.361 0.6365 0.3202 -0.2504 39118TIP3 H173928 9.595 7.310 9.418 -0.1425 1.0359 1.1951 39118TIP3 H273929 9.556 7.436 9.344 0.1877 0.5499 0.1726 39119TIP3 OH273930 11.815 8.938 2.357 0.0524 -0.5661 -0.3844 39119TIP3 H173931 11.806 9.029 2.331 1.2798 -0.4743 -0.5129 39119TIP3 H273932 11.741 8.894 2.315 -1.2271 0.5390 0.6204 39120TIP3 OH273933 2.193 3.148 2.462 0.1829 -0.0809 -0.5247 39120TIP3 H173934 2.209 3.231 2.507 2.6814 -0.6519 -0.2478 39120TIP3 H273935 2.242 3.083 2.511 -1.8816 -1.8431 -0.6099 39121TIP3 OH273936 3.868 1.091 3.107 0.2159 0.0927 -0.1378 39121TIP3 H173937 3.930 1.022 3.081 -0.2711 -0.8754 1.1485 39121TIP3 H273938 3.907 1.128 3.186 -0.2295 0.3369 -0.0355 39122TIP3 OH273939 2.278 2.760 11.989 -0.5723 -0.0759 -0.1428 39122TIP3 H173940 2.310 2.781 12.077 -1.6922 1.0465 0.0367 39122TIP3 H273941 2.272 2.665 11.988 -0.8608 -0.0981 1.1235 39123TIP3 OH273942 6.797 2.234 2.111 -0.7352 -0.4529 0.2063 39123TIP3 H173943 6.870 2.296 2.112 -1.5383 0.5190 1.8022 39123TIP3 H273944 6.839 2.148 2.110 0.4089 0.0943 -0.1720 39124TIP3 OH273945 9.871 1.034 8.235 -1.0371 -0.0406 -0.5138 39124TIP3 H173946 9.884 1.094 8.162 1.3544 -1.1433 -1.1103 39124TIP3 H273947 9.814 0.965 8.200 -1.1757 0.2389 -0.8421 39125TIP3 OH273948 11.520 4.024 2.441 0.1518 -0.1230 -0.6320 39125TIP3 H173949 11.517 4.108 2.486 0.5065 -0.0870 -0.6725 39125TIP3 H273950 11.584 4.037 2.371 -1.2821 0.2197 -1.9451 39126TIP3 OH273951 8.588 9.826 4.064 0.0309 -0.4560 -0.1078 39126TIP3 H173952 8.545 9.812 4.149 0.5084 2.3987 0.7033 39126TIP3 H273953 8.681 9.829 4.085 0.1742 -0.0756 -0.7947 39127TIP3 OH273954 2.825 6.449 12.437 0.3235 0.0289 0.1331 39127TIP3 H173955 2.887 6.376 12.447 1.6388 1.1529 0.4191 39127TIP3 H273956 2.780 6.430 12.354 -0.5300 -1.9220 0.9603 39128TIP3 OH273957 1.093 0.699 4.659 -0.7360 -0.5277 0.4850 39128TIP3 H173958 1.176 0.744 4.649 -0.3349 -1.6935 -2.3313 39128TIP3 H273959 1.027 0.768 4.654 -0.0042 0.2554 1.4015 39129TIP3 OH273960 10.275 8.802 3.791 0.2663 -0.0115 -0.7779 39129TIP3 H173961 10.257 8.894 3.810 -1.1377 -0.2866 -0.6245 39129TIP3 H273962 10.357 8.783 3.837 -0.4784 0.6454 0.9018 39130TIP3 OH273963 3.951 5.276 9.495 -0.0259 -0.4075 -0.1510 39130TIP3 H173964 3.908 5.361 9.489 -0.9046 -0.8250 -0.0064 39130TIP3 H273965 3.925 5.231 9.415 0.7740 -0.3879 -0.4215 39131TIP3 OH273966 3.512 2.396 12.592 0.1263 0.5667 -0.0898 39131TIP3 H173967 3.491 2.361 12.505 1.5639 0.5782 -0.4664 39131TIP3 H273968 3.500 2.491 12.583 0.9189 0.6376 -0.4865 39132TIP3 OH273969 1.099 8.288 10.328 -0.4246 -0.0212 0.0583 39132TIP3 H173970 1.120 8.204 10.368 0.4988 0.1547 -0.0384 39132TIP3 H273971 1.099 8.270 10.234 0.8749 0.3164 -0.0174 39133TIP3 OH273972 10.019 5.087 3.009 -0.2024 -0.4507 -0.1633 39133TIP3 H173973 10.043 5.002 2.972 -1.0978 -1.3636 1.2578 39133TIP3 H273974 9.976 5.133 2.938 3.5777 0.3936 -2.1730 39134TIP3 OH273975 7.484 7.981 3.000 -0.3333 0.0893 0.2981 39134TIP3 H173976 7.440 7.903 2.966 -1.2168 0.2819 0.9719 39134TIP3 H273977 7.467 7.979 3.094 0.8464 0.3465 0.5373 39135TIP3 OH273978 0.514 8.045 1.419 0.0845 -0.3203 0.2429 39135TIP3 H173979 0.576 7.982 1.455 0.7623 0.0308 -0.2909 39135TIP3 H273980 0.526 8.041 1.324 0.9401 1.3670 0.2286 39136TIP3 OH273981 10.454 0.998 9.645 0.6459 -0.2825 -0.2521 39136TIP3 H173982 10.398 0.958 9.712 1.9293 -2.9934 -0.6551 39136TIP3 H273983 10.393 1.035 9.581 -0.6311 -0.9115 0.5576 39137TIP3 OH273984 6.916 8.824 1.431 0.8861 -0.4697 -0.5766 39137TIP3 H173985 6.874 8.864 1.507 0.0768 -1.5637 -0.4352 39137TIP3 H273986 7.003 8.798 1.462 1.1401 0.4795 -0.4677 39138TIP3 OH273987 1.239 5.228 9.549 0.3360 -0.0504 -0.2877 39138TIP3 H173988 1.316 5.174 9.568 0.1268 0.5677 2.6973 39138TIP3 H273989 1.245 5.301 9.611 -3.7897 -1.0984 1.6372 39139TIP3 OH273990 1.636 8.695 9.713 0.3082 0.3397 -0.2546 39139TIP3 H173991 1.610 8.615 9.760 1.7641 0.2484 0.4783 39139TIP3 H273992 1.730 8.702 9.730 0.3361 1.8304 -0.9104 39140TIP3 OH273993 2.553 3.529 2.030 -0.0488 0.4930 -0.4705 39140TIP3 H173994 2.559 3.459 2.096 -1.2345 -0.4718 -1.3479 39140TIP3 H273995 2.459 3.543 2.018 0.1166 3.4154 0.8408 39141TIP3 OH273996 1.116 1.701 2.065 0.3921 -0.5413 -0.0003 39141TIP3 H173997 1.129 1.648 2.144 -4.2853 -0.2852 1.2354 39141TIP3 H273998 1.110 1.636 1.994 -0.1380 -1.2475 0.6688 39142TIP3 OH273999 8.477 9.847 3.273 0.4416 0.0991 0.3700 39142TIP3 H174000 8.520 9.762 3.285 0.2855 0.0298 0.4319 39142TIP3 H274001 8.542 9.900 3.227 0.1509 -0.3863 -0.6225 39143TIP3 OH274002 2.575 11.631 12.323 0.3764 -0.2656 -0.1643 39143TIP3 H174003 2.533 11.563 12.269 -1.0112 1.3500 -1.2161 39143TIP3 H274004 2.547 11.611 12.412 0.6156 -1.5061 -0.3445 39144TIP3 OH274005 1.813 10.970 4.028 -0.2603 0.1545 -0.1464 39144TIP3 H174006 1.770 11.048 4.063 -1.6317 -1.1283 1.1796 39144TIP3 H274007 1.876 10.945 4.097 0.0098 -0.0503 -0.4645 39145TIP3 OH274008 6.982 6.022 10.474 -0.0287 -0.2411 -0.0382 39145TIP3 H174009 6.982 6.021 10.570 -1.9403 -1.8476 0.0090 39145TIP3 H274010 7.071 6.046 10.450 0.6344 -0.3491 2.1484 39146TIP3 OH274011 6.018 6.531 11.366 0.2147 0.0734 0.1542 39146TIP3 H174012 6.045 6.607 11.313 1.5627 -1.0221 -0.8114 39146TIP3 H274013 5.994 6.465 11.301 -0.0852 -0.6264 0.9699 39147TIP3 OH274014 1.457 9.146 0.305 -0.4381 -0.5588 0.0068 39147TIP3 H174015 1.476 9.086 0.377 -1.8190 0.8435 1.6284 39147TIP3 H274016 1.381 9.108 0.261 -0.6838 -0.5254 0.3978 39148TIP3 OH274017 2.734 10.845 9.842 0.4262 -0.2423 -0.5052 39148TIP3 H174018 2.716 10.752 9.852 -0.6168 -0.1339 -1.1939 39148TIP3 H274019 2.737 10.859 9.747 0.7070 0.4057 -0.4084 39149TIP3 OH274020 0.871 5.407 0.821 -0.4609 0.8535 0.5950 39149TIP3 H174021 0.809 5.353 0.871 0.4722 0.6435 1.5518 39149TIP3 H274022 0.956 5.391 0.863 0.1616 1.5304 -0.3769 39150TIP3 OH274023 5.307 6.443 1.201 0.2635 -0.0749 0.2491 39150TIP3 H174024 5.343 6.414 1.117 0.4401 -2.0443 0.9428 39150TIP3 H274025 5.306 6.364 1.254 -3.0065 0.3785 1.0280 39151TIP3 OH274026 3.310 11.855 11.986 0.1325 -0.2954 0.3195 39151TIP3 H174027 3.286 11.834 12.076 -1.8842 0.3968 0.0017 39151TIP3 H274028 3.289 11.776 11.936 0.2767 -0.3262 0.3069 39152TIP3 OH274029 10.312 6.300 12.283 -0.4828 -0.7642 -0.0746 39152TIP3 H174030 10.395 6.309 12.235 0.2113 -0.9845 1.0585 39152TIP3 H274031 10.298 6.205 12.287 0.5580 -0.8797 1.9355 39153TIP3 OH274032 1.500 11.351 2.314 0.0686 -0.1789 0.1442 39153TIP3 H174033 1.494 11.445 2.304 0.3454 -0.2584 -0.7989 39153TIP3 H274034 1.425 11.316 2.266 0.9840 -0.5241 -1.0649 39154TIP3 OH274035 6.144 0.776 2.757 -0.2182 0.4174 0.2440 39154TIP3 H174036 6.066 0.813 2.798 -2.0169 0.2462 -2.7078 39154TIP3 H274037 6.172 0.842 2.694 -0.8564 -1.3248 -2.0201 39155TIP3 OH274038 10.712 8.316 10.805 0.0575 0.0017 -0.2727 39155TIP3 H174039 10.735 8.391 10.750 1.6010 -1.6161 -1.9200 39155TIP3 H274040 10.785 8.307 10.866 0.7984 -1.2427 -1.2993 39156TIP3 OH274041 0.233 11.747 0.672 -0.7558 0.3928 0.0330 39156TIP3 H174042 0.140 11.757 0.650 -1.0567 -0.3677 0.8972 39156TIP3 H274043 0.277 11.748 0.588 -1.6762 -0.4339 -0.4877 39157TIP3 OH274044 10.640 11.282 3.587 0.0550 -0.0321 -0.0434 39157TIP3 H174045 10.564 11.312 3.638 -0.6346 -1.1808 -0.3714 39157TIP3 H274046 10.611 11.286 3.496 1.2911 2.0432 -0.4389 39158TIP3 OH274047 6.230 7.216 10.134 0.1121 0.1599 -0.0993 39158TIP3 H174048 6.232 7.288 10.198 3.7253 0.2041 -0.0682 39158TIP3 H274049 6.245 7.137 10.186 -1.7703 -0.4422 -0.3941 39159TIP3 OH274050 11.834 1.811 11.375 -0.3799 -0.0124 0.4625 39159TIP3 H174051 11.887 1.851 11.306 -1.5914 2.2562 0.7588 39159TIP3 H274052 11.883 1.733 11.401 2.0364 1.1573 -0.3169 39160TIP3 OH274053 1.379 1.661 12.053 -0.0810 -0.1013 0.2021 39160TIP3 H174054 1.426 1.618 11.982 -0.2641 1.2852 -0.8041 39160TIP3 H274055 1.315 1.596 12.083 -0.4977 -0.4603 -1.4073 39161TIP3 OH274056 5.405 5.858 4.150 -0.1835 0.1987 0.6630 39161TIP3 H174057 5.378 5.938 4.195 -0.4341 -0.7110 2.1794 39161TIP3 H274058 5.458 5.811 4.214 1.9150 0.1707 -0.9665 39162TIP3 OH274059 4.209 3.077 11.865 0.3873 -0.1190 0.0409 39162TIP3 H174060 4.180 3.040 11.948 0.6641 0.1709 0.2665 39162TIP3 H274061 4.298 3.044 11.854 -0.0214 -1.0413 -0.6699 39163TIP3 OH274062 8.189 1.699 2.921 -0.0254 0.0750 -0.0025 39163TIP3 H174063 8.187 1.604 2.910 0.4027 0.3565 -3.8659 39163TIP3 H274064 8.119 1.718 2.983 -4.0478 -2.4383 -3.2862 39164TIP3 OH274065 1.697 3.229 10.135 0.9467 0.2338 -0.0036 39164TIP3 H174066 1.769 3.176 10.101 1.4290 0.6142 0.4070 39164TIP3 H274067 1.728 3.259 10.220 1.6652 3.0822 -1.1607 39165TIP3 OH274068 7.942 4.566 10.815 -0.2081 0.3914 -0.2888 39165TIP3 H174069 7.921 4.512 10.891 0.1412 -0.0586 -0.5023 39165TIP3 H274070 7.937 4.505 10.741 0.9318 0.4813 -0.4500 39166TIP3 OH274071 10.417 5.510 2.042 -0.7260 0.2052 0.4967 39166TIP3 H174072 10.481 5.565 1.997 -0.5058 -1.3764 -1.2273 39166TIP3 H274073 10.465 5.474 2.117 -0.2751 0.7265 0.4683 39167TIP3 OH274074 3.648 1.232 4.306 0.2767 -0.3754 0.0939 39167TIP3 H174075 3.559 1.265 4.294 0.3289 -0.1406 0.3423 39167TIP3 H274076 3.668 1.187 4.224 0.1006 -0.0275 -0.1436 39168TIP3 OH274077 5.682 8.774 3.612 0.5857 -0.7048 0.1627 39168TIP3 H174078 5.634 8.708 3.661 -1.6713 1.5081 1.1567 39168TIP3 H274079 5.719 8.727 3.537 0.3102 -3.2973 1.5448 39169TIP3 OH274080 6.289 11.051 10.385 0.2327 0.0011 0.1922 39169TIP3 H174081 6.328 11.099 10.459 -1.1803 -0.0540 0.9927 39169TIP3 H274082 6.196 11.045 10.406 -0.4223 0.9210 -2.0985 39170TIP3 OH274083 11.168 11.262 1.428 -0.3541 0.5359 0.2539 39170TIP3 H174084 11.153 11.177 1.387 1.0853 0.4118 -0.0649 39170TIP3 H274085 11.083 11.306 1.425 -1.5097 -1.4428 1.7915 39171TIP3 OH274086 3.149 9.534 10.194 0.3307 -0.5590 -0.3363 39171TIP3 H174087 3.064 9.492 10.182 0.0838 -0.5000 1.0070 39171TIP3 H274088 3.195 9.519 10.112 -1.0340 -0.4506 -1.1535 39172TIP3 OH274089 5.874 9.512 12.249 -0.0569 0.1588 0.7343 39172TIP3 H174090 5.791 9.465 12.253 -0.1399 0.2841 0.5189 39172TIP3 H274091 5.937 9.447 12.217 -0.2244 0.2600 0.1861 39173TIP3 OH274092 0.688 7.221 9.303 0.2822 -0.4644 0.3515 39173TIP3 H174093 0.688 7.219 9.398 1.0198 0.3923 0.3779 39173TIP3 H274094 0.597 7.238 9.279 0.3892 1.0700 0.9576 39174TIP3 OH274095 11.444 7.127 10.108 -0.0331 -0.4887 -0.1554 39174TIP3 H174096 11.517 7.066 10.111 -0.2303 -0.6818 1.1425 39174TIP3 H274097 11.475 7.198 10.050 -0.0572 -2.0729 -2.2384 39175TIP3 OH274098 0.936 5.843 10.445 0.0620 0.0887 -0.3900 39175TIP3 H174099 0.962 5.867 10.356 0.4304 0.4549 -0.1880 39175TIP3 H274100 1.019 5.838 10.493 0.0768 -2.1418 -0.5382 39176TIP3 OH274101 3.203 6.966 2.352 -0.2802 -0.2520 -0.1959 39176TIP3 H174102 3.241 7.054 2.362 -0.7190 0.0930 -1.3768 39176TIP3 H274103 3.278 6.908 2.346 0.0190 0.0748 0.3525 39177TIP3 OH274104 7.511 10.368 4.221 0.0490 -0.5281 -0.8721 39177TIP3 H174105 7.592 10.326 4.191 0.2280 0.2431 -1.4986 39177TIP3 H274106 7.460 10.296 4.259 0.7120 -1.1591 -1.1412 39178TIP3 OH274107 3.612 1.225 2.697 -0.3495 0.4237 -0.3954 39178TIP3 H174108 3.654 1.145 2.729 1.2125 1.6616 0.8196 39178TIP3 H274109 3.676 1.265 2.638 -0.0594 1.9785 0.9042 39179TIP3 OH274110 1.467 11.904 9.025 0.1451 0.2285 0.0175 39179TIP3 H174111 1.399 11.889 8.959 -0.0793 0.0287 0.2902 39179TIP3 H274112 1.541 11.940 8.976 -0.6066 1.7040 -0.0865 39180TIP3 OH274113 1.846 3.359 1.384 0.0754 0.7318 0.2367 39180TIP3 H174114 1.821 3.295 1.317 -1.0652 -0.1843 1.4753 39180TIP3 H274115 1.942 3.355 1.387 0.1274 0.5587 -1.0883 39181TIP3 OH274116 3.965 6.324 11.825 0.0298 -0.7760 -0.8606 39181TIP3 H174117 3.923 6.278 11.751 -1.7862 1.0735 -1.0624 39181TIP3 H274118 4.045 6.362 11.787 0.4658 -1.9719 -1.1963 39182TIP3 OH274119 9.645 3.642 11.867 -0.4508 -0.2575 0.7553 39182TIP3 H174120 9.726 3.693 11.866 -1.0551 0.7117 0.0966 39182TIP3 H274121 9.612 3.647 11.778 -3.1342 2.5025 1.7330 39183TIP3 OH274122 2.387 3.156 10.252 -0.3494 -0.3005 -0.2183 39183TIP3 H174123 2.343 3.078 10.286 -0.7011 0.0035 0.0328 39183TIP3 H274124 2.319 3.203 10.204 -0.1803 -0.0714 -0.2372 39184TIP3 OH274125 11.342 3.882 10.563 0.5949 0.0944 -0.1428 39184TIP3 H174126 11.379 3.814 10.619 -1.2156 -0.2576 0.7201 39184TIP3 H274127 11.308 3.948 10.624 -1.1326 -0.1389 -0.7849 39185TIP3 OH274128 10.249 8.260 10.436 -0.0380 -0.1871 0.0214 39185TIP3 H174129 10.192 8.286 10.364 -1.0324 0.3728 0.9903 39185TIP3 H274130 10.336 8.292 10.410 -0.5970 1.0548 -0.4050 39186TIP3 OH274131 3.683 8.737 11.056 0.1558 0.0477 0.1172 39186TIP3 H174132 3.596 8.739 11.097 0.5401 0.9152 0.9444 39186TIP3 H274133 3.709 8.645 11.059 -2.1605 -0.9291 -3.3623 39187TIP3 OH274134 2.349 9.660 0.833 -0.0210 -0.3725 -0.5372 39187TIP3 H174135 2.347 9.755 0.842 -1.3904 -0.1891 -2.3126 39187TIP3 H274136 2.418 9.644 0.768 1.0999 -0.7332 0.6866 39188TIP3 OH274137 4.314 10.033 12.345 0.0341 -0.2464 0.2644 39188TIP3 H174138 4.229 10.049 12.386 0.2541 0.4185 0.4691 39188TIP3 H274139 4.357 9.971 12.403 -1.4951 -3.1123 -1.4031 39189TIP3 OH274140 10.678 9.653 11.858 -0.2259 -0.4689 0.5226 39189TIP3 H174141 10.707 9.692 11.940 -0.0099 -0.6502 0.5343 39189TIP3 H274142 10.747 9.675 11.796 -0.9074 0.6026 0.1202 39190TIP3 OH274143 11.716 8.581 1.916 -0.2495 -0.0570 0.3552 39190TIP3 H174144 11.656 8.621 1.854 0.8114 -0.3595 -0.9018 39190TIP3 H274145 11.660 8.529 1.974 -1.3538 1.0324 0.2864 39191TIP3 OH274146 8.404 0.029 1.181 -0.3395 0.2727 -0.5082 39191TIP3 H174147 8.439 0.006 1.267 -0.6883 3.2212 0.5178 39191TIP3 H274148 8.459 0.102 1.151 -0.6388 -0.2561 -2.5327 39192TIP3 OH274149 3.577 6.808 8.710 -0.1945 0.0993 0.0712 39192TIP3 H174150 3.615 6.869 8.647 -0.4823 -0.7920 -0.9977 39192TIP3 H274151 3.524 6.748 8.657 1.3487 -2.0969 0.8681 39193TIP3 OH274152 10.173 5.571 11.659 0.0411 0.2413 -0.2535 39193TIP3 H174153 10.191 5.594 11.568 -0.1176 0.1883 -0.3001 39193TIP3 H274154 10.158 5.655 11.702 0.9374 0.3223 -0.0921 39194TIP3 OH274155 5.073 10.828 0.654 -0.9101 -0.0524 0.7649 39194TIP3 H174156 5.104 10.748 0.612 0.3768 1.7608 -2.0603 39194TIP3 H274157 5.106 10.822 0.744 1.1013 -1.6756 0.0126 39195TIP3 OH274158 0.975 4.471 2.561 -0.0447 0.7581 -0.0807 39195TIP3 H174159 1.029 4.489 2.638 0.2176 1.0243 -0.3231 39195TIP3 H274160 0.921 4.397 2.586 0.7394 0.2045 0.0194 39196TIP3 OH274161 11.699 4.282 0.792 0.1769 0.2686 0.5214 39196TIP3 H174162 11.719 4.192 0.817 -0.7949 0.0883 0.6714 39196TIP3 H274163 11.693 4.329 0.874 4.1078 1.3076 0.4429 39197TIP3 OH274164 1.191 11.167 10.690 0.1567 -0.3277 -0.2627 39197TIP3 H174165 1.236 11.195 10.770 -1.2426 0.5519 0.2514 39197TIP3 H274166 1.176 11.248 10.641 3.3814 -1.0831 -2.8041 39198TIP3 OH274167 1.226 10.569 12.455 0.0081 -0.1212 -0.0768 39198TIP3 H174168 1.222 10.574 12.551 -0.5842 -2.4222 0.0711 39198TIP3 H274169 1.136 10.551 12.428 0.2658 -0.0499 -1.0235 39199TIP3 OH274170 4.229 4.802 3.647 -0.4567 -0.0276 -0.0300 39199TIP3 H174171 4.224 4.707 3.638 -0.0818 -0.1894 1.2632 39199TIP3 H274172 4.138 4.830 3.656 -0.4881 -0.8145 4.0790 39200TIP3 OH274173 5.341 7.622 1.528 0.5759 0.3634 -0.2217 39200TIP3 H174174 5.385 7.620 1.444 -1.2709 -1.8680 -1.2772 39200TIP3 H274175 5.295 7.538 1.532 -2.2028 1.8162 1.4524 39201TIP3 OH274176 5.075 7.024 11.101 0.5085 0.0752 0.0101 39201TIP3 H174177 5.008 7.066 11.046 0.5098 0.0849 0.0163 39201TIP3 H274178 5.045 6.934 11.110 0.1832 0.2272 0.5051 39202TIP3 OH274179 6.880 11.876 3.337 0.1626 -0.1281 -0.3157 39202TIP3 H174180 6.911 11.884 3.246 0.2351 0.0820 -0.2717 39202TIP3 H274181 6.863 11.966 3.365 0.1245 -0.1940 -0.1262 39203TIP3 OH274182 8.643 2.926 3.656 -0.3783 -0.3349 -0.3693 39203TIP3 H174183 8.556 2.919 3.695 0.3679 -0.7371 1.2865 39203TIP3 H274184 8.636 2.878 3.573 -1.3860 -1.4949 0.3614 39204TIP3 OH274185 9.670 4.300 1.839 -0.0085 -0.2502 -0.3406 39204TIP3 H174186 9.583 4.326 1.869 0.9642 0.2902 2.2514 39204TIP3 H274187 9.720 4.286 1.919 2.9171 1.4529 -1.6961 39205TIP3 OH274188 2.511 11.405 3.845 0.8156 0.3297 0.1196 39205TIP3 H174189 2.457 11.431 3.770 -1.5548 0.2077 1.6847 39205TIP3 H274190 2.509 11.310 3.845 0.9641 0.3260 0.2368 39206TIP3 OH274191 3.644 6.133 12.587 0.0039 0.0691 0.0268 39206TIP3 H174192 3.636 6.196 12.659 -0.9021 0.6254 -0.5465 39206TIP3 H274193 3.739 6.122 12.576 0.1997 1.8359 -0.2830 39207TIP3 OH274194 9.616 8.161 11.256 0.2542 -0.4083 -0.5372 39207TIP3 H174195 9.691 8.179 11.199 1.4747 1.0628 1.4221 39207TIP3 H274196 9.584 8.247 11.283 -1.2937 -1.0381 -0.2363 39208TIP3 OH274197 6.081 10.396 0.142 -0.4632 -0.0166 -0.3096 39208TIP3 H174198 6.114 10.330 0.204 0.3363 0.3834 -0.3016 39208TIP3 H274199 6.150 10.405 0.077 0.2042 2.0126 0.5948 39209TIP3 OH274200 1.876 3.137 3.850 -0.4558 -0.6403 -0.3603 39209TIP3 H174201 1.907 3.108 3.764 -1.1220 -1.3098 -0.3851 39209TIP3 H274202 1.943 3.105 3.911 -0.0879 -0.3418 -0.6050 39210TIP3 OH274203 5.472 10.248 11.207 -0.1200 -0.3226 0.0667 39210TIP3 H174204 5.514 10.167 11.236 2.0354 0.4886 -0.5922 39210TIP3 H274205 5.439 10.228 11.119 0.2939 -0.5232 -0.0441 39211TIP3 OH274206 10.902 4.900 9.690 -0.9244 0.7911 -1.0791 39211TIP3 H174207 10.815 4.862 9.700 -0.0941 -2.3642 -4.1422 39211TIP3 H274208 10.951 4.867 9.765 -1.6313 0.2429 -0.8472 39212TIP3 OH274209 0.032 6.065 10.282 -0.3646 0.7651 -0.5135 39212TIP3 H174210 0.028 6.161 10.288 -0.4301 0.7815 -0.7917 39212TIP3 H274211 0.118 6.042 10.317 -1.3588 0.6973 2.1487 39213TIP3 OH274212 11.088 4.729 11.100 -0.3703 0.2479 0.0269 39213TIP3 H174213 11.086 4.712 11.194 -1.2422 -0.4164 -0.1027 39213TIP3 H274214 11.172 4.695 11.071 0.8471 2.3262 0.8856 39214TIP3 OH274215 7.592 6.177 4.052 0.2982 -0.4425 -0.3912 39214TIP3 H174216 7.498 6.168 4.070 0.2733 -0.8614 -0.7191 39214TIP3 H274217 7.609 6.113 3.984 0.8199 -0.3415 -0.3549 39215TIP3 OH274218 4.928 7.696 0.719 -0.4962 -0.4548 0.1966 39215TIP3 H174219 4.846 7.709 0.671 -0.7712 0.5251 0.8895 39215TIP3 H274220 4.942 7.602 0.718 -2.8156 -0.9224 1.9647 39216TIP3 OH274221 1.138 9.278 9.923 -0.7578 -0.1325 -0.1491 39216TIP3 H174222 1.140 9.365 9.883 -2.6896 -0.3421 -0.8577 39216TIP3 H274223 1.144 9.218 9.848 -0.7478 -0.5748 0.2040 39217TIP3 OH274224 0.700 2.816 9.264 0.4839 -0.4598 0.2696 39217TIP3 H174225 0.773 2.768 9.302 -1.0728 -3.1413 0.1425 39217TIP3 H274226 0.656 2.855 9.339 0.0369 -1.9023 0.8066 39218TIP3 OH274227 8.383 6.656 12.832 0.0434 0.5791 0.3615 39218TIP3 H174228 8.465 6.704 12.822 -0.6135 1.5557 -0.6248 39218TIP3 H274229 8.320 6.723 12.860 -0.3223 -0.2541 1.6526 39219TIP3 OH274230 0.891 5.073 10.482 0.2586 0.3187 -0.0526 39219TIP3 H174231 0.938 5.038 10.406 -0.5646 0.1111 -0.4908 39219TIP3 H274232 0.958 5.092 10.546 0.6915 -3.5055 0.8264 39220TIP3 OH274233 10.572 7.602 11.041 0.1433 0.1759 -0.3632 39220TIP3 H174234 10.633 7.529 11.034 0.9788 0.8527 -0.2879 39220TIP3 H274235 10.598 7.662 10.971 -1.4485 -0.2369 -1.3668 39221TIP3 OH274236 3.474 1.335 12.347 -0.1838 -0.1929 0.3841 39221TIP3 H174237 3.546 1.280 12.376 0.9236 0.9645 -0.0782 39221TIP3 H274238 3.396 1.282 12.363 0.9118 -3.0370 -2.3914 39222TIP3 OH274239 2.684 5.964 10.946 -0.4897 0.1908 0.0967 39222TIP3 H174240 2.759 5.981 11.003 -0.3805 0.5878 -0.1627 39222TIP3 H274241 2.623 6.035 10.964 0.8341 2.1702 -2.4719 39223TIP3 OH274242 7.669 9.855 12.065 0.2803 0.0261 -0.0357 39223TIP3 H174243 7.723 9.850 11.986 -0.5243 2.4858 -0.8320 39223TIP3 H274244 7.717 9.912 12.124 -1.1982 2.0016 -0.6320 39224TIP3 OH274245 9.925 0.245 9.746 0.3384 -0.1502 0.1275 39224TIP3 H174246 9.936 0.150 9.754 1.1457 -0.0181 0.6018 39224TIP3 H274247 9.830 0.257 9.743 0.1936 -1.1657 -2.3158 39225TIP3 OH274248 6.221 5.223 0.167 0.4400 0.4248 0.3656 39225TIP3 H174249 6.280 5.196 0.097 -0.6266 -0.9886 -0.0232 39225TIP3 H274250 6.271 5.208 0.247 0.7844 -0.2845 0.0219 39226TIP3 OH274251 7.827 3.202 1.380 -0.2839 0.5035 -0.0883 39226TIP3 H174252 7.909 3.154 1.371 -0.7862 -0.2646 -0.7522 39226TIP3 H274253 7.811 3.240 1.294 -1.1606 -0.2730 -0.2914 39227TIP3 OH274254 3.122 4.559 2.629 0.0770 0.3300 -0.2615 39227TIP3 H174255 3.120 4.526 2.539 -0.3662 -0.4355 0.0112 39227TIP3 H274256 3.042 4.612 2.637 0.4129 0.8704 -0.4869 39228TIP3 OH274257 3.322 3.047 11.443 0.0019 0.2884 0.1066 39228TIP3 H174258 3.384 2.980 11.472 1.4451 0.4110 -2.4205 39228TIP3 H274259 3.357 3.129 11.476 0.6872 0.2461 -0.4869 39229TIP3 OH274260 2.159 9.190 10.827 -0.2962 -0.1416 0.3406 39229TIP3 H174261 2.203 9.275 10.820 -2.7807 1.1389 -0.7753 39229TIP3 H274262 2.214 9.131 10.775 0.3507 1.2750 -0.6511 39230TIP3 OH274263 3.328 4.065 12.294 0.4911 0.3939 -0.1284 39230TIP3 H174264 3.382 4.129 12.249 0.6849 -0.1722 -0.7251 39230TIP3 H274265 3.242 4.106 12.301 1.1346 1.5625 1.4049 39231TIP3 OH274266 9.897 7.384 2.204 0.1492 -0.1850 0.1817 39231TIP3 H174267 9.989 7.365 2.226 0.5246 3.2823 2.4563 39231TIP3 H274268 9.847 7.331 2.266 0.7859 0.3119 1.1500 39232TIP3 OH274269 7.516 8.743 9.989 -0.1447 -0.5800 -0.1759 39232TIP3 H174270 7.448 8.702 9.936 1.0886 -0.3001 -2.0454 39232TIP3 H274271 7.595 8.693 9.971 0.7082 0.6726 -0.0390 39233TIP3 OH274272 9.831 1.016 1.117 -0.0734 -0.0454 -0.4144 39233TIP3 H174273 9.831 1.090 1.177 1.6037 0.0394 -0.4636 39233TIP3 H274274 9.739 0.991 1.108 -0.5403 1.2732 0.5254 39234TIP3 OH274275 3.765 8.648 1.282 0.1126 0.5608 0.5195 39234TIP3 H174276 3.681 8.642 1.328 -0.2152 1.7845 0.1338 39234TIP3 H274277 3.798 8.559 1.281 -1.8312 -0.2253 -0.5039 39235TIP3 OH274278 9.326 0.598 2.690 -0.0417 0.3709 0.0060 39235TIP3 H174279 9.322 0.567 2.600 0.4667 1.6675 -0.4804 39235TIP3 H274280 9.326 0.694 2.683 1.9118 0.5251 1.2581 39236TIP3 OH274281 0.907 0.019 2.650 -0.1412 -0.5253 0.1407 39236TIP3 H174282 0.874 -0.013 2.734 -0.2088 -1.0406 -0.0800 39236TIP3 H274283 0.831 0.021 2.593 0.2091 -1.7785 -0.3891 39237TIP3 OH274284 7.794 3.434 4.920 -0.3078 0.1363 -0.1129 39237TIP3 H174285 7.724 3.431 4.854 1.1764 -0.8891 -1.7583 39237TIP3 H274286 7.861 3.375 4.885 2.7116 3.3074 -0.2064 39238TIP3 OH274287 2.588 3.995 4.329 0.1361 0.0398 0.0420 39238TIP3 H174288 2.618 4.083 4.309 2.2692 -0.3898 1.0745 39238TIP3 H274289 2.513 3.981 4.271 0.6462 1.9867 -1.1640 39239TIP3 OH274290 6.941 8.887 9.662 -0.3937 -0.1090 -0.6372 39239TIP3 H174291 6.855 8.882 9.704 0.4526 -0.7709 1.1156 39239TIP3 H274292 6.983 8.962 9.703 0.7295 -1.2042 0.2849 39240TIP3 OH274293 8.946 6.758 12.904 -0.1343 -0.1607 0.3112 39240TIP3 H174294 8.999 6.771 12.982 -0.0643 -0.6094 0.3434 39240TIP3 H274295 8.982 6.819 12.840 -0.6379 0.6991 0.8365 39241TIP3 OH274296 8.786 3.937 12.123 0.3323 0.4473 0.4246 39241TIP3 H174297 8.880 3.943 12.136 0.2643 0.4395 0.9211 39241TIP3 H274298 8.767 4.005 12.057 0.9962 -1.0268 -1.3693 39242TIP3 OH274299 6.080 6.543 3.279 -0.1761 0.5988 0.0312 39242TIP3 H174300 6.080 6.517 3.187 -1.1042 0.1958 0.1305 39242TIP3 H274301 6.146 6.612 3.285 -0.6116 1.1410 -1.0924 39243TIP3 OH274302 0.966 0.677 2.357 0.1981 0.5086 0.1519 39243TIP3 H174303 0.925 0.695 2.441 0.4987 -1.3329 0.7423 39243TIP3 H274304 1.039 0.739 2.352 -0.1272 0.9769 1.0177 39244TIP3 OH274305 4.329 6.685 4.575 -0.1812 -0.0163 -0.0958 39244TIP3 H174306 4.308 6.640 4.657 -0.4594 0.2978 0.0103 39244TIP3 H274307 4.279 6.767 4.580 0.2759 0.2793 -0.3096 39245TIP3 OH274308 4.357 6.996 3.249 -0.7489 -0.5688 -0.1913 39245TIP3 H174309 4.335 7.026 3.161 -0.6480 -3.4731 -1.3318 39245TIP3 H274310 4.283 6.940 3.274 -0.4750 -0.2919 1.3325 39246TIP3 OH274311 10.768 2.049 11.882 0.0742 -0.7776 0.0375 39246TIP3 H174312 10.698 2.023 11.823 0.7282 -1.7569 -0.3453 39246TIP3 H274313 10.813 2.119 11.836 -1.3780 0.7334 0.8316 39247TIP3 OH274314 6.670 2.867 11.546 0.5212 0.2236 -0.1038 39247TIP3 H174315 6.674 2.954 11.506 0.8003 -0.7854 -2.4567 39247TIP3 H274316 6.584 2.864 11.588 0.0498 1.2600 -0.9378 39248TIP3 OH274317 2.639 5.779 12.357 -0.5421 -0.0792 -0.3694 39248TIP3 H174318 2.647 5.684 12.348 1.0327 0.0365 -0.5178 39248TIP3 H274319 2.676 5.798 12.444 -0.5085 0.4229 -0.4898 39249TIP3 OH274320 6.567 7.297 1.224 -0.9117 0.2802 -0.3623 39249TIP3 H174321 6.623 7.280 1.148 -0.1184 0.3581 0.1993 39249TIP3 H274322 6.478 7.295 1.188 -0.9373 -3.9543 -0.6572 39250TIP3 OH274323 5.322 7.555 8.095 0.4628 -0.0271 -0.3153 39250TIP3 H174324 5.245 7.600 8.061 1.0138 1.5475 0.4378 39250TIP3 H274325 5.359 7.511 8.018 0.0909 1.1045 -1.1754 39251TIP3 OH274326 3.819 5.588 3.839 0.8031 0.3298 -0.5230 39251TIP3 H174327 3.820 5.590 3.935 1.0571 -1.2588 -0.4774 39251TIP3 H274328 3.901 5.631 3.814 0.2519 1.6894 -0.0766 39252TIP3 OH274329 10.959 4.375 11.445 0.3232 0.3368 0.0925 39252TIP3 H174330 10.991 4.358 11.533 1.0379 0.6490 -0.1003 39252TIP3 H274331 10.966 4.470 11.434 -0.1652 0.3506 -0.1481 39253TIP3 OH274332 11.387 8.805 12.444 0.3185 -0.3581 -0.7347 39253TIP3 H174333 11.387 8.753 12.364 0.3464 -0.4519 -0.6733 39253TIP3 H274334 11.358 8.745 12.512 -2.5803 0.4322 -1.1390 39254TIP3 OH274335 4.792 11.610 4.458 -0.1273 -0.2893 -0.4684 39254TIP3 H174336 4.778 11.633 4.550 2.5233 -0.0376 -0.0645 39254TIP3 H274337 4.717 11.649 4.413 -0.5824 1.1230 1.3731 39255TIP3 OH274338 1.060 3.825 12.705 -0.1828 -0.2401 0.0020 39255TIP3 H174339 1.074 3.734 12.731 0.2898 0.4495 2.4724 39255TIP3 H274340 0.966 3.833 12.693 -0.1679 -1.1761 -0.8074 39256TIP3 OH274341 9.216 11.729 10.073 -0.0108 -0.1283 -0.6104 39256TIP3 H174342 9.309 11.707 10.076 -0.1509 -0.7646 -0.7662 39256TIP3 H274343 9.173 11.657 10.120 -0.3975 0.3185 -0.2745 39257TIP3 OH274344 5.214 1.384 3.904 -0.0157 0.7200 -0.1032 39257TIP3 H174345 5.158 1.455 3.937 -2.5599 -1.0058 -0.3987 39257TIP3 H274346 5.278 1.428 3.848 -0.2183 2.9459 1.2847 39258TIP3 OH274347 7.241 6.194 12.358 0.2406 -0.0326 0.2338 39258TIP3 H174348 7.184 6.209 12.283 0.5582 0.1920 0.0334 39258TIP3 H274349 7.182 6.170 12.429 -0.2158 1.3615 0.3505 39259TIP3 OH274350 1.908 2.065 10.990 0.1236 0.1761 -0.1524 39259TIP3 H174351 1.945 2.153 10.992 1.4173 -0.3542 1.4013 39259TIP3 H274352 1.946 2.024 10.912 -0.8687 1.0946 -1.1657 39260TIP3 OH274353 9.677 5.008 8.502 0.5164 0.3008 0.1813 39260TIP3 H174354 9.688 5.009 8.597 0.4509 1.3174 0.1951 39260TIP3 H274355 9.764 5.028 8.467 0.5910 -0.2960 0.0139 39261TIP3 OH274356 11.086 9.922 10.138 -0.6133 0.1909 0.3435 39261TIP3 H174357 11.140 9.967 10.073 -0.3413 0.2876 0.6336 39261TIP3 H274358 11.080 9.983 10.211 -0.3698 -0.1784 0.6762 39262TIP3 OH274359 6.655 11.665 10.554 -0.0274 -0.0119 -0.2665 39262TIP3 H174360 6.620 11.610 10.624 2.1418 -0.9370 0.1843 39262TIP3 H274361 6.748 11.641 10.549 0.1708 0.9573 -2.6097 39263TIP3 OH274362 6.989 0.458 12.228 -0.1704 -0.9682 -0.7282 39263TIP3 H174363 6.942 0.469 12.310 0.6644 0.4292 -0.3965 39263TIP3 H274364 6.935 0.503 12.163 0.3560 0.0971 -0.4595 39264TIP3 OH274365 4.242 1.527 2.825 0.1416 0.0591 0.0210 39264TIP3 H174366 4.330 1.510 2.792 -0.6236 -0.6046 -1.7810 39264TIP3 H274367 4.185 1.509 2.751 -1.3536 3.2928 0.2324 39265TIP3 OH274368 7.902 6.713 9.281 -1.1920 -0.1301 -0.3591 39265TIP3 H174369 7.825 6.768 9.265 -2.3316 -1.2915 0.8662 39265TIP3 H274370 7.903 6.650 9.209 -0.2761 0.9996 -1.3893 39266TIP3 OH274371 5.388 3.608 10.281 0.2872 -0.3774 -0.2098 39266TIP3 H174372 5.455 3.668 10.314 -0.0309 -0.1594 0.0530 39266TIP3 H274373 5.436 3.546 10.227 0.7527 -0.4537 0.2809 39267TIP3 OH274374 0.674 11.710 10.828 -0.4768 0.2348 0.0210 39267TIP3 H174375 0.613 11.702 10.902 -0.0431 -2.0524 0.1990 39267TIP3 H274376 0.669 11.803 10.803 -0.2855 1.2248 3.1884 39268TIP3 OH274377 1.269 1.968 1.987 -0.2644 -0.1613 0.5345 39268TIP3 H174378 1.187 1.922 2.002 -0.4887 0.4292 1.1297 39268TIP3 H274379 1.334 1.919 2.037 -0.0932 -1.0713 -0.5281 39269TIP3 OH274380 3.898 11.177 12.122 -0.1030 -0.7265 0.0670 39269TIP3 H174381 3.852 11.126 12.056 2.1158 -0.9585 -1.4006 39269TIP3 H274382 3.926 11.256 12.076 -0.4989 0.2167 1.3880 39270TIP3 OH274383 0.688 5.190 11.883 0.2505 -0.3634 0.1629 39270TIP3 H174384 0.769 5.155 11.921 -0.3377 -0.8358 1.0197 39270TIP3 H274385 0.618 5.144 11.930 -0.5256 -1.5398 -2.0012 39271TIP3 OH274386 8.761 2.443 9.182 -0.1537 0.0875 -0.1816 39271TIP3 H174387 8.804 2.370 9.228 0.0861 0.4762 0.2192 39271TIP3 H274388 8.822 2.516 9.190 -0.7052 0.5351 0.0433 39272TIP3 OH274389 9.404 7.031 10.232 0.3602 -0.4376 0.3020 39272TIP3 H174390 9.379 7.053 10.142 -0.7882 2.9623 1.3312 39272TIP3 H274391 9.500 7.032 10.231 0.3617 -0.2626 -0.8308 39273TIP3 OH274392 9.555 7.491 3.100 0.3554 0.6227 0.8150 39273TIP3 H174393 9.495 7.556 3.062 -0.4035 -0.0457 0.8406 39273TIP3 H274394 9.598 7.538 3.172 0.0673 1.2025 0.6193 39274TIP3 OH274395 10.684 2.123 1.925 0.0602 -0.4155 -0.4346 39274TIP3 H174396 10.634 2.077 1.857 -1.1625 1.5574 -0.9479 39274TIP3 H274397 10.623 2.130 1.998 0.1736 0.5011 -0.4277 39275TIP3 OH274398 5.990 8.961 1.052 -0.2993 0.3181 -0.1460 39275TIP3 H174399 5.970 8.874 1.086 -0.6556 0.5480 0.2432 39275TIP3 H274400 6.048 8.999 1.118 1.1192 -0.1936 -1.0695 39276TIP3 OH274401 5.372 4.065 9.368 -0.4374 -1.0115 -0.2949 39276TIP3 H174402 5.303 4.052 9.433 -0.4807 1.6708 0.3218 39276TIP3 H274403 5.327 4.103 9.292 0.4476 3.3233 1.0502 39277TIP3 OH274404 6.883 8.593 10.141 0.0535 -0.3328 0.3146 39277TIP3 H174405 6.947 8.523 10.127 0.4233 -0.0217 0.4268 39277TIP3 H274406 6.823 8.558 10.207 0.5690 -0.3267 0.7877 39278TIP3 OH274407 5.437 6.901 3.640 0.4985 -0.0624 0.3881 39278TIP3 H174408 5.357 6.944 3.611 1.5044 1.9966 0.4906 39278TIP3 H274409 5.409 6.815 3.670 -1.4711 0.1267 -0.7651 39279TIP3 OH274410 4.035 11.415 3.039 0.2957 0.0424 0.3156 39279TIP3 H174411 4.039 11.433 2.945 1.1266 -0.9594 0.1496 39279TIP3 H274412 3.992 11.330 3.046 -0.5872 0.5166 0.9125 39280TIP3 OH274413 4.070 5.022 3.793 0.7361 -0.2939 0.2472 39280TIP3 H174414 3.984 5.056 3.820 0.8463 -0.3977 0.7399 39280TIP3 H274415 4.055 4.928 3.782 0.6506 -0.2279 -0.2328 39281TIP3 OH274416 1.294 8.379 2.806 -0.3621 -0.5438 0.6897 39281TIP3 H174417 1.288 8.473 2.788 -1.2758 -0.3855 1.6898 39281TIP3 H274418 1.281 8.337 2.721 -0.9962 0.2133 0.4027 39282TIP3 OH274419 2.805 11.921 1.063 0.0116 0.5198 0.2221 39282TIP3 H174420 2.717 11.941 1.095 0.2332 1.2774 0.3764 39282TIP3 H274421 2.828 11.840 1.108 -0.9776 -0.2252 -0.5549 39283TIP3 OH274422 3.987 7.753 9.482 0.2237 0.0012 0.2442 39283TIP3 H174423 3.926 7.826 9.493 0.3647 0.1797 -0.1067 39283TIP3 H274424 3.932 7.676 9.472 0.0770 -0.2081 2.2322 39284TIP3 OH274425 9.568 5.960 9.427 -0.2082 -0.0416 0.7894 39284TIP3 H174426 9.508 6.035 9.431 0.0619 0.2762 -0.5934 39284TIP3 H274427 9.652 5.996 9.456 0.0341 0.3520 -0.3186 39285TIP3 OH274428 5.431 0.153 11.515 0.2525 -0.1998 0.0142 39285TIP3 H174429 5.410 0.118 11.602 2.1618 0.7763 0.9275 39285TIP3 H274430 5.410 0.246 11.521 0.9706 -0.0089 -0.3654 39286TIP3 OH274431 8.973 4.049 8.710 1.0531 0.2681 0.0097 39286TIP3 H174432 8.877 4.038 8.708 0.8433 1.6835 1.0178 39286TIP3 H274433 9.006 3.962 8.734 -0.0544 0.0150 0.7025 39287TIP3 OH274434 9.361 10.114 12.915 -0.2771 -0.2607 -0.1950 39287TIP3 H174435 9.354 10.199 12.871 -1.2956 -0.1198 0.2085 39287TIP3 H274436 9.316 10.126 12.999 -0.2902 -1.1461 -0.0600 39288TIP3 OH274437 0.092 6.018 11.819 -0.6106 0.7719 -0.1631 39288TIP3 H174438 0.078 6.004 11.913 -1.0286 1.3927 -0.1274 39288TIP3 H274439 0.033 6.089 11.796 1.3618 2.4521 -0.3508 39289TIP3 OH274440 6.262 0.243 0.097 -0.0282 0.4988 -0.0976 39289TIP3 H174441 6.311 0.300 0.039 0.3147 0.0801 -0.2232 39289TIP3 H274442 6.314 0.239 0.177 0.3148 -0.1975 -0.3446 39290TIP3 OH274443 9.516 1.911 11.445 -0.2630 0.0268 0.0909 39290TIP3 H174444 9.437 1.877 11.403 0.1442 -0.0397 -0.6378 39290TIP3 H274445 9.531 1.995 11.403 0.0339 0.0530 0.2497 39291TIP3 OH274446 1.288 2.559 1.144 -0.4851 -0.2622 0.8156 39291TIP3 H174447 1.316 2.521 1.061 0.0907 -1.7493 1.6461 39291TIP3 H274448 1.196 2.581 1.132 -0.8536 -1.9916 0.2868 39292TIP3 OH274449 9.163 9.611 1.823 -0.0423 0.6806 0.0783 39292TIP3 H174450 9.212 9.615 1.905 -0.1106 1.1993 0.0945 39292TIP3 H274451 9.176 9.697 1.783 -1.0050 0.8569 0.1282 39293TIP3 OH274452 5.099 7.244 12.488 -0.0031 0.0275 -0.0104 39293TIP3 H174453 5.110 7.304 12.562 0.9246 0.8495 -0.7919 39293TIP3 H274454 5.077 7.160 12.529 -2.2498 1.0476 1.0805 39294TIP3 OH274455 8.895 4.758 2.793 -0.3000 -0.6053 -0.5323 39294TIP3 H174456 8.937 4.701 2.729 -0.5744 -0.9991 -0.3675 39294TIP3 H274457 8.897 4.845 2.753 0.0870 -0.7379 -0.8030 39295TIP3 OH274458 3.679 4.834 0.286 0.2308 0.2833 -0.0759 39295TIP3 H174459 3.726 4.814 0.366 -2.3230 -2.0173 1.0234 39295TIP3 H274460 3.602 4.884 0.315 -1.3538 -1.5900 -0.8494 39296TIP3 OH274461 10.254 8.446 0.347 -0.3562 -0.1356 -0.5579 39296TIP3 H174462 10.274 8.376 0.285 -2.0877 -1.5004 0.3284 39296TIP3 H274463 10.165 8.427 0.377 0.2076 0.7536 1.9559 39297TIP3 OH274464 9.762 7.147 1.023 0.2874 -0.1568 0.0123 39297TIP3 H174465 9.845 7.127 1.066 0.8182 2.7546 0.4979 39297TIP3 H274466 9.771 7.107 0.936 2.8545 1.2418 -0.4844 39298TIP3 OH274467 5.571 3.156 10.069 0.4248 -0.2265 -0.3718 39298TIP3 H174468 5.632 3.149 10.142 -0.5390 -0.2628 0.4394 39298TIP3 H274469 5.584 3.076 10.019 1.8247 0.2593 -0.8434 39299TIP3 OH274470 10.692 4.241 10.247 -0.0687 -0.2880 0.3072 39299TIP3 H174471 10.607 4.197 10.247 -1.1121 1.6094 -0.4678 39299TIP3 H274472 10.674 4.329 10.280 1.5074 0.3050 -0.3059 39300TIP3 OH274473 4.024 10.082 12.344 -0.2078 -0.5413 0.7581 39300TIP3 H174474 3.968 10.039 12.280 0.7264 -0.4613 -0.1366 39300TIP3 H274475 4.077 10.143 12.293 -0.5973 0.7443 1.8283 39301TIP3 OH274476 4.517 1.843 1.406 -0.1079 0.1171 0.4468 39301TIP3 H174477 4.528 1.811 1.317 -2.2336 -0.8969 0.4879 39301TIP3 H274478 4.497 1.936 1.397 1.8491 0.5296 0.0443 39302TIP3 OH274479 1.234 3.328 3.295 -0.0476 -0.2775 0.1615 39302TIP3 H174480 1.196 3.248 3.330 -1.2024 0.1495 -0.0731 39302TIP3 H274481 1.185 3.346 3.215 -1.1131 1.6321 1.1554 39303TIP3 OH274482 10.027 4.189 12.454 -0.0132 0.0167 -0.2254 39303TIP3 H174483 9.984 4.251 12.514 -0.6722 -1.5289 0.9794 39303TIP3 H274484 10.117 4.219 12.449 -0.1080 0.5749 1.0594 39304TIP3 OH274485 8.374 5.916 2.054 0.2206 -0.3752 0.5166 39304TIP3 H174486 8.293 5.892 2.098 1.2114 0.0133 2.6785 39304TIP3 H274487 8.358 5.896 1.962 -1.9242 -1.3368 1.0378 39305TIP3 OH274488 5.033 0.057 11.249 -0.0650 0.2984 -0.0288 39305TIP3 H174489 5.090 0.134 11.240 -0.0364 0.2305 -0.4548 39305TIP3 H274490 5.067 0.010 11.325 0.1409 0.5192 0.0159 39306TIP3 OH274491 0.034 3.545 12.241 -0.5725 0.2816 0.3113 39306TIP3 H174492 0.015 3.468 12.187 -0.9732 0.3237 0.3900 39306TIP3 H274493 0.126 3.536 12.263 -0.3573 0.3570 -0.5270 39307TIP3 OH274494 6.223 4.320 11.738 -0.7618 0.1285 -0.0184 39307TIP3 H174495 6.256 4.296 11.652 1.9349 0.6238 0.7777 39307TIP3 H274496 6.170 4.398 11.723 0.1703 0.5715 -1.1791 39308TIP3 OH274497 4.578 1.142 12.425 -0.7480 -0.3113 0.2378 39308TIP3 H174498 4.584 1.051 12.454 -0.5976 -0.8706 -1.4209 39308TIP3 H274499 4.651 1.186 12.469 0.2912 -1.4193 -0.3122 39309TIP3 OH274500 0.200 9.872 8.543 0.3328 0.4775 -0.3902 39309TIP3 H174501 0.247 9.837 8.619 0.1647 -0.0145 -0.5047 39309TIP3 H274502 0.251 9.841 8.468 0.0936 0.3448 -0.4980 39310TIP3 OH274503 2.323 8.560 1.697 0.2591 0.0102 1.0292 39310TIP3 H174504 2.382 8.626 1.659 0.0997 0.9592 2.3640 39310TIP3 H274505 2.257 8.545 1.629 0.1326 1.4729 0.7937 39311TIP3 OH274506 8.864 6.079 1.677 -0.0920 -0.2009 -0.2134 39311TIP3 H174507 8.932 6.079 1.609 1.7096 0.9848 1.4828 39311TIP3 H274508 8.814 6.159 1.662 1.0491 0.6689 0.5321 39312TIP3 OH274509 10.960 1.283 8.917 0.4014 -1.0947 -0.5077 39312TIP3 H174510 11.012 1.237 8.984 2.0104 1.8492 0.4510 39312TIP3 H274511 10.870 1.279 8.950 0.6588 -2.4454 0.1333 39313TIP3 OH274512 5.910 5.848 2.314 -0.7344 -0.5918 0.2073 39313TIP3 H174513 5.949 5.852 2.401 -1.2052 2.4261 0.3903 39313TIP3 H274514 5.977 5.885 2.256 -0.3264 -2.7886 -0.8295 39314TIP3 OH274515 3.253 0.517 0.505 -0.4220 -0.0698 0.3135 39314TIP3 H174516 3.328 0.529 0.447 0.7077 -2.1133 1.2485 39314TIP3 H274517 3.276 0.567 0.584 -0.4243 -0.0205 0.2830 39315TIP3 OH274518 11.399 8.863 0.546 0.1559 0.0774 -0.1001 39315TIP3 H174519 11.349 8.832 0.621 0.4471 -2.2034 -0.7951 39315TIP3 H274520 11.478 8.901 0.585 -0.7689 1.1409 0.8311 39316TIP3 OH274521 9.966 2.684 4.297 0.4651 -0.0723 0.0163 39316TIP3 H174522 10.060 2.701 4.309 0.3309 1.2037 -0.5984 39316TIP3 H274523 9.941 2.635 4.375 1.1208 1.8201 1.5183 39317TIP3 OH274524 8.388 3.283 9.695 0.3265 -0.3669 -0.1698 39317TIP3 H174525 8.329 3.300 9.768 0.4609 -0.1675 -0.1048 39317TIP3 H274526 8.334 3.294 9.617 0.7029 1.7414 -0.1943 39318TIP3 OH274527 3.597 11.786 12.914 -0.1023 0.1028 0.4260 39318TIP3 H174528 3.596 11.780 12.819 3.5917 1.8302 0.1022 39318TIP3 H274529 3.619 11.698 12.944 -2.6111 -0.7907 -0.1024 39319TIP3 OH274530 8.129 11.931 10.724 -0.0437 0.4508 0.6992 39319TIP3 H174531 8.199 11.907 10.785 -0.9537 0.2339 1.6917 39319TIP3 H274532 8.167 11.916 10.637 1.2546 0.6922 1.1974 39320TIP3 OH274533 4.169 1.659 1.124 0.0464 0.6294 0.6264 39320TIP3 H174534 4.134 1.698 1.204 -1.1268 0.4015 0.2547 39320TIP3 H274535 4.157 1.727 1.057 -2.0170 -0.2963 -0.0286 39321TIP3 OH274536 4.851 8.573 9.944 0.1173 -0.3770 0.1694 39321TIP3 H174537 4.819 8.493 9.985 1.4684 -0.7996 0.4591 39321TIP3 H274538 4.838 8.641 10.010 -3.5688 0.3100 -1.0110 39322TIP3 OH274539 9.877 7.810 9.592 0.0590 -0.2293 -0.4878 39322TIP3 H174540 9.831 7.875 9.645 1.8100 1.7294 -1.2154 39322TIP3 H274541 9.900 7.741 9.653 -0.9728 0.3077 0.5501 39323TIP3 OH274542 9.948 11.277 1.067 -0.2310 -0.2228 0.4179 39323TIP3 H174543 9.998 11.285 1.149 0.3382 -0.1838 0.0674 39323TIP3 H274544 9.857 11.272 1.096 -0.2631 2.2559 0.9634 39324TIP3 OH274545 7.708 4.672 4.156 -0.0997 -0.3414 0.3073 39324TIP3 H174546 7.620 4.672 4.193 -0.0077 -2.1328 0.6127 39324TIP3 H274547 7.756 4.738 4.206 -1.4128 1.0974 -0.2831 39325TIP3 OH274548 2.936 1.022 -0.015 -0.0947 -0.4215 -0.2679 39325TIP3 H174549 3.010 1.012 0.046 0.1653 -0.7298 -0.6300 39325TIP3 H274550 2.905 1.111 0.000 -0.3973 -0.6798 0.7257 39326TIP3 OH274551 0.723 8.770 11.250 0.0116 -0.3443 -0.2733 39326TIP3 H174552 0.689 8.800 11.335 0.6039 0.5954 -0.3482 39326TIP3 H274553 0.806 8.726 11.272 0.4224 0.3517 -0.4019 39327TIP3 OH274554 10.220 3.667 1.296 -0.2214 -0.3484 0.4832 39327TIP3 H174555 10.299 3.701 1.338 0.6323 -0.2691 -1.1172 39327TIP3 H274556 10.228 3.572 1.304 0.0375 -0.3407 0.3359 39328TIP3 OH274557 9.559 11.880 0.193 -0.0359 0.1064 0.4724 39328TIP3 H174558 9.480 11.907 0.147 -1.0976 0.0650 2.1832 39328TIP3 H274559 9.605 11.961 0.212 -0.7470 0.3397 1.2911 39329TIP3 OH274560 2.506 9.196 3.737 0.2976 -0.2378 -0.0321 39329TIP3 H174561 2.474 9.191 3.646 1.5166 -1.2514 -0.4350 39329TIP3 H274562 2.515 9.104 3.764 1.0750 0.0471 0.7048 39330TIP3 OH274563 7.737 10.796 12.522 -0.1477 -0.1827 -0.0311 39330TIP3 H174564 7.659 10.843 12.492 -0.6104 -0.9595 -0.0773 39330TIP3 H274565 7.723 10.706 12.493 0.6409 -0.3908 0.2058 39331TIP3 OH274566 0.389 2.244 10.838 0.2533 -0.0291 -0.2114 39331TIP3 H174567 0.434 2.315 10.793 -2.1190 1.4393 -0.4470 39331TIP3 H274568 0.420 2.164 10.794 1.6061 0.9734 -1.1753 39332TIP3 OH274569 1.516 8.372 2.410 0.0596 -0.1403 0.5654 39332TIP3 H174570 1.516 8.286 2.368 2.1704 0.8816 -1.7861 39332TIP3 H274571 1.439 8.416 2.376 -0.8543 -0.9363 1.5355 39333TIP3 OH274572 9.673 -0.002 9.926 0.2494 -0.2479 -0.4169 39333TIP3 H174573 9.690 0.078 9.976 -0.5267 -1.4041 1.8639 39333TIP3 H274574 9.578 -0.005 9.918 0.3074 -0.6709 -0.9917 39334TIP3 OH274575 7.761 8.116 1.579 -0.1199 -0.5102 -0.1425 39334TIP3 H174576 7.674 8.147 1.552 0.5181 -0.2089 -1.9786 39334TIP3 H274577 7.807 8.195 1.608 -0.8303 -0.8438 2.0930 39335TIP3 OH274578 8.111 2.272 9.461 0.0018 0.2078 -0.1738 39335TIP3 H174579 8.022 2.249 9.486 0.3906 -0.2800 0.8111 39335TIP3 H274580 8.145 2.321 9.536 0.9943 -0.7687 0.0328 39336TIP3 OH274581 1.770 1.065 11.764 -0.0351 0.5957 0.5289 39336TIP3 H174582 1.772 1.089 11.671 1.7187 1.8734 0.8390 39336TIP3 H274583 1.759 0.970 11.763 2.2629 0.2495 -1.1060 39337TIP3 OH274584 1.649 7.782 8.388 -0.0668 0.7739 -0.0015 39337TIP3 H174585 1.673 7.694 8.416 -0.7092 0.6275 0.1115 39337TIP3 H274586 1.708 7.802 8.316 -1.4058 -0.6693 -1.6059 39338TIP3 OH274587 5.001 10.625 9.411 -0.0250 -0.0809 0.3017 39338TIP3 H174588 4.933 10.572 9.452 -1.8590 1.8080 -0.0736 39338TIP3 H274589 5.057 10.653 9.483 0.1667 -1.3562 0.6715 39339TIP3 OH274590 9.990 3.013 10.710 0.1341 0.5663 -0.1702 39339TIP3 H174591 9.964 3.073 10.781 0.7785 -0.3330 0.8677 39339TIP3 H274592 10.083 2.997 10.726 -0.2653 -1.5539 0.2541 39340TIP3 OH274593 8.647 7.011 1.832 -0.5564 0.0737 0.4350 39340TIP3 H174594 8.657 6.926 1.789 -0.3456 -0.6080 1.7779 39340TIP3 H274595 8.731 7.027 1.874 -1.2115 -0.0444 1.8722 39341TIP3 OH274596 1.950 2.070 2.516 0.5441 -0.0519 -0.0831 39341TIP3 H174597 1.873 2.016 2.532 1.0499 -0.6901 0.2297 39341TIP3 H274598 1.917 2.160 2.516 -0.3979 -0.3894 -1.1823 39342TIP3 OH274599 1.804 9.452 8.424 -0.0986 0.0408 -0.3553 39342TIP3 H174600 1.898 9.445 8.437 -0.0724 -0.5145 -0.8232 39342TIP3 H274601 1.783 9.543 8.447 0.8328 0.7126 -1.9946 39343TIP3 OH274602 11.350 11.731 4.522 -0.2485 0.0679 -0.2289 39343TIP3 H174603 11.422 11.674 4.547 -1.6191 -0.7874 2.0430 39343TIP3 H274604 11.313 11.691 4.443 -0.0604 -1.1425 0.2907 39344TIP3 OH274605 5.549 7.703 0.224 -0.1241 0.6451 0.0381 39344TIP3 H174606 5.587 7.629 0.176 -0.3313 0.5040 0.0922 39344TIP3 H274607 5.464 7.671 0.254 0.2634 0.5286 1.0327 39345TIP3 OH274608 10.043 11.628 1.412 -0.3631 0.2625 0.4034 39345TIP3 H174609 9.951 11.606 1.392 0.2641 -1.8263 -0.4905 39345TIP3 H274610 10.051 11.720 1.388 -1.5414 -0.2366 -2.3841 39346TIP3 OH274611 6.416 10.836 1.937 0.3899 0.2673 -0.2179 39346TIP3 H174612 6.374 10.906 1.887 1.1639 -0.4428 -1.9484 39346TIP3 H274613 6.406 10.758 1.882 0.0945 -0.8572 1.3795 39347TIP3 OH274614 3.960 3.722 0.320 0.3030 -0.4091 0.3889 39347TIP3 H174615 3.913 3.646 0.355 0.5982 -1.3674 -1.2243 39347TIP3 H274616 4.036 3.731 0.377 0.0980 -1.1330 0.7927 39348TIP3 OH274617 9.645 4.236 9.319 0.0412 -0.4516 0.2357 39348TIP3 H174618 9.614 4.317 9.359 0.9758 0.0862 -0.0902 39348TIP3 H274619 9.602 4.233 9.234 0.3688 -0.0381 0.0497 39349TIP3 OH274620 2.802 7.981 9.582 0.3569 -0.6060 0.4451 39349TIP3 H174621 2.805 7.955 9.490 0.2696 0.5400 0.1110 39349TIP3 H274622 2.726 8.038 9.589 0.1053 -1.0266 1.3337 39350TIP3 OH274623 7.615 2.600 2.606 -0.5157 -0.2616 -0.1186 39350TIP3 H174624 7.534 2.588 2.557 0.6795 -1.7905 -1.8320 39350TIP3 H274625 7.662 2.670 2.560 0.5328 -1.5835 -1.1399 39351TIP3 OH274626 6.981 6.536 3.619 0.0868 0.3008 -0.5289 39351TIP3 H174627 7.021 6.523 3.532 2.8920 0.8873 0.5683 39351TIP3 H274628 7.049 6.507 3.680 -0.7548 2.4676 1.5420 39352TIP3 OH274629 4.134 0.119 1.328 0.0798 -0.4898 0.0674 39352TIP3 H174630 4.195 0.185 1.296 0.1707 0.1411 1.4767 39352TIP3 H274631 4.136 0.128 1.423 -3.6735 0.9054 0.1631 39353TIP3 OH274632 8.365 8.794 3.113 0.2123 -0.0359 -0.5265 39353TIP3 H174633 8.379 8.822 3.204 0.5427 -0.2313 -0.5169 39353TIP3 H274634 8.409 8.709 3.107 -0.7141 -0.5224 -0.5732 39354TIP3 OH274635 5.318 0.959 10.846 0.0502 0.5428 0.2199 39354TIP3 H174636 5.352 0.873 10.821 0.9087 0.6458 0.9596 39354TIP3 H274637 5.349 1.019 10.778 0.7479 0.5082 0.4964 39355TIP3 OH274638 8.068 3.241 2.214 -0.0449 0.2544 1.2427 39355TIP3 H174639 8.010 3.300 2.166 -0.1820 -1.4712 -0.8473 39355TIP3 H274640 8.120 3.299 2.271 1.5859 2.7666 -2.4281 39356TIP3 OH274641 4.389 10.006 0.404 0.3497 0.2797 -0.0934 39356TIP3 H174642 4.393 9.961 0.489 -1.3844 1.5297 0.7016 39356TIP3 H274643 4.417 10.095 0.422 -0.3378 0.6457 -0.7582 39357TIP3 OH274644 6.759 11.437 0.243 0.5191 -0.2767 -0.0119 39357TIP3 H174645 6.844 11.466 0.276 0.8263 -1.0019 -0.1426 39357TIP3 H274646 6.721 11.514 0.202 0.0478 0.7150 2.1521 39358TIP3 OH274647 8.349 5.689 10.061 -0.2082 -0.1828 0.0833 39358TIP3 H174648 8.287 5.762 10.062 0.3567 0.3511 -1.3816 39358TIP3 H274649 8.369 5.675 9.968 2.6337 0.3641 0.5298 39359TIP3 OH274650 8.885 3.555 3.208 0.2703 0.4885 0.3411 39359TIP3 H174651 8.896 3.481 3.268 3.8453 0.2137 -0.4250 39359TIP3 H274652 8.823 3.523 3.142 -0.6890 -0.6159 1.6992 39360TIP3 OH274653 3.361 9.965 8.511 0.6802 0.4662 -0.4047 39360TIP3 H174654 3.453 9.968 8.538 0.1634 1.6696 1.3405 39360TIP3 H274655 3.365 9.935 8.420 2.7524 -0.0261 -0.2144 39361TIP3 OH274656 7.003 10.569 10.185 -0.4040 0.2175 -0.2642 39361TIP3 H174657 7.010 10.554 10.279 3.2086 2.0618 -0.0834 39361TIP3 H274658 6.948 10.648 10.178 -2.4003 -1.0720 0.0663 39362TIP3 OH274659 2.037 7.089 4.053 0.3764 0.0638 -1.2202 39362TIP3 H174660 2.093 7.154 4.096 0.4759 0.6320 -2.1631 39362TIP3 H274661 1.972 7.065 4.119 0.7039 0.6823 -0.6638 39363TIP3 OH274662 1.521 7.375 7.761 0.2318 0.0589 0.3807 39363TIP3 H174663 1.584 7.366 7.833 1.9621 0.9551 -0.9456 39363TIP3 H274664 1.451 7.314 7.783 0.8340 0.0720 2.6646 39364TIP3 OH274665 3.305 1.829 4.777 0.2838 0.6384 -0.0026 39364TIP3 H174666 3.244 1.824 4.704 0.5729 0.1077 -0.2091 39364TIP3 H274667 3.376 1.769 4.754 1.0280 1.4619 0.1015 39365TIP3 OH274668 2.153 11.833 8.910 -0.2949 0.4870 0.2843 39365TIP3 H174669 2.210 11.757 8.901 0.1758 0.7735 0.8184 39365TIP3 H274670 2.194 11.886 8.978 -0.3234 1.4937 -0.4620 39366TIP3 OH274671 6.578 10.403 2.670 0.1239 0.3272 -0.0120 39366TIP3 H174672 6.499 10.358 2.699 -0.0273 1.4436 1.4305 39366TIP3 H274673 6.631 10.411 2.750 1.1735 0.6318 -0.7166 39367TIP3 OH274674 2.958 3.640 4.187 0.0042 -0.2269 0.2597 39367TIP3 H174675 2.892 3.576 4.213 -0.8630 1.1014 1.5257 39367TIP3 H274676 3.008 3.597 4.118 -0.6403 -2.1801 0.9431 39368TIP3 OH274677 8.819 8.130 2.791 0.4576 -0.3732 -0.6267 39368TIP3 H174678 8.778 8.044 2.797 0.6702 -0.3901 3.6228 39368TIP3 H274679 8.890 8.119 2.727 0.2723 -3.2462 -0.4545 39369TIP3 OH274680 1.103 3.740 10.466 0.2739 0.0589 0.1052 39369TIP3 H174681 1.035 3.676 10.486 0.0963 0.6213 1.4747 39369TIP3 H274682 1.060 3.804 10.410 0.2110 -0.5625 -0.5645 39370TIP3 OH274683 7.326 11.240 10.297 0.0998 0.1492 -0.3110 39370TIP3 H174684 7.320 11.329 10.332 -0.0317 0.3780 -0.9146 39370TIP3 H274685 7.396 11.199 10.348 -0.7040 0.1877 0.8605 39371TIP3 OH274686 8.929 2.198 11.064 0.2613 -0.2302 -0.3797 39371TIP3 H174687 8.890 2.209 10.978 -1.0260 0.7752 0.3080 39371TIP3 H274688 8.860 2.160 11.117 1.4263 -2.0524 -0.0618 39372TIP3 OH274689 10.627 7.653 1.526 -0.5781 0.0347 -0.3603 39372TIP3 H174690 10.648 7.686 1.614 2.5639 -0.1758 -0.9076 39372TIP3 H274691 10.654 7.724 1.467 -1.0021 -0.5104 -1.2299 39373TIP3 OH274692 6.026 10.845 0.122 0.0453 -0.4905 0.0819 39373TIP3 H174693 6.013 10.754 0.148 1.1758 -1.0632 -1.2028 39373TIP3 H274694 6.120 10.859 0.130 -0.1210 0.5896 0.2915 39374TIP3 OH274695 6.474 0.002 4.600 0.2152 -0.4289 -0.7283 39374TIP3 H174696 6.535 0.051 4.545 0.0905 1.6966 0.9085 39374TIP3 H274697 6.429 0.069 4.652 -0.0894 -2.2632 1.5333 39375TIP3 OH274698 8.723 5.710 12.867 -0.5027 0.6333 0.1023 39375TIP3 H174699 8.793 5.772 12.887 -0.1598 -0.6178 3.3673 39375TIP3 H274700 8.768 5.628 12.850 -1.0035 -0.6779 4.1533 39376TIP3 OH274701 3.860 6.323 2.531 -0.3368 0.2870 0.2164 39376TIP3 H174702 3.909 6.327 2.613 -1.2692 -1.9369 0.9607 39376TIP3 H274703 3.920 6.279 2.470 -0.8173 -1.0541 0.6874 39377TIP3 OH274704 5.473 11.782 9.014 -0.0992 0.1074 -0.1858 39377TIP3 H174705 5.411 11.766 8.943 -1.4213 -1.7491 1.2938 39377TIP3 H274706 5.499 11.874 9.002 1.2266 -0.6114 -4.1094 39378TIP3 OH274707 3.785 4.661 10.649 0.0646 -0.6765 -0.3262 39378TIP3 H174708 3.777 4.572 10.682 0.5625 -1.5713 -2.4347 39378TIP3 H274709 3.875 4.668 10.618 -0.6650 -0.4551 -2.6815 39379TIP3 OH274710 4.077 1.972 1.873 0.4564 0.2965 -0.1973 39379TIP3 H174711 4.092 2.042 1.810 -1.0586 0.0544 -0.8862 39379TIP3 H274712 4.000 1.999 1.922 -0.9552 -1.3889 -1.3379 39380TIP3 OH274713 2.366 2.664 4.133 0.3270 -0.4392 0.3718 39380TIP3 H174714 2.332 2.663 4.222 1.5208 -1.0804 0.8355 39380TIP3 H274715 2.419 2.585 4.126 -0.0783 -0.6289 -1.0504 39381TIP3 OH274716 2.243 5.931 2.721 -0.6692 -0.5979 0.6375 39381TIP3 H174717 2.227 6.006 2.664 0.9865 0.4039 1.4325 39381TIP3 H274718 2.167 5.874 2.706 -1.0346 0.3194 -1.3975 39382TIP3 OH274719 3.584 0.543 8.042 0.1170 -0.8143 -0.3610 39382TIP3 H174720 3.600 0.494 7.961 -0.7074 -1.3528 -0.2082 39382TIP3 H274721 3.543 0.624 8.013 3.2131 0.7501 -0.7942 39383TIP3 OH274722 11.278 6.542 0.715 0.2989 -0.2006 -0.3790 39383TIP3 H174723 11.223 6.483 0.663 1.2230 -1.7131 0.2954 39383TIP3 H274724 11.307 6.609 0.653 -2.1806 0.5876 -0.7661 39384TIP3 OH274725 3.449 8.849 12.691 0.0686 0.0441 0.1406 39384TIP3 H174726 3.379 8.815 12.634 0.4334 0.2555 -0.4465 39384TIP3 H274727 3.471 8.775 12.748 -0.0006 -0.3191 -0.2896 39385TIP3 OH274728 3.232 2.042 3.533 -0.3065 0.0134 0.1466 39385TIP3 H174729 3.141 2.022 3.511 -0.5675 0.6581 0.6014 39385TIP3 H274730 3.277 1.959 3.526 -0.8373 -0.2201 -0.5726 39386TIP3 OH274731 5.767 0.664 2.463 0.4691 -0.3152 0.0126 39386TIP3 H174732 5.767 0.752 2.425 -0.5496 -0.7896 -1.2034 39386TIP3 H274733 5.770 0.606 2.387 -0.0831 -1.3230 0.7371 39387TIP3 OH274734 2.136 5.806 8.589 0.4862 0.5228 0.4007 39387TIP3 H174735 2.205 5.790 8.654 1.3076 2.9007 0.2170 39387TIP3 H274736 2.184 5.827 8.508 -0.5141 -0.7752 -0.5818 39388TIP3 OH274737 8.407 11.095 12.495 -0.4761 -0.4002 0.3841 39388TIP3 H174738 8.450 11.091 12.409 -1.7291 1.9157 -0.4468 39388TIP3 H274739 8.479 11.104 12.558 0.3967 0.7143 -0.7100 39389TIP3 OH274740 6.116 1.718 0.521 -0.1639 0.3359 0.1385 39389TIP3 H174741 6.084 1.773 0.449 -2.1906 0.0528 0.7623 39389TIP3 H274742 6.124 1.778 0.595 -2.0562 -0.0710 0.7300 39390TIP3 OH274743 7.375 4.161 9.856 -0.0285 0.0347 0.4147 39390TIP3 H174744 7.400 4.100 9.786 0.7736 1.2920 -0.4293 39390TIP3 H274745 7.291 4.196 9.829 -0.3993 -0.5350 0.8065 39391TIP3 OH274746 7.345 4.411 4.323 -0.1983 -0.4233 0.0767 39391TIP3 H174747 7.333 4.356 4.400 0.4200 -1.3612 -0.4713 39391TIP3 H274748 7.381 4.352 4.256 -1.7698 0.0951 -1.3105 39392TIP3 OH274749 1.683 8.191 2.957 -0.4112 -0.4779 0.0744 39392TIP3 H174750 1.712 8.264 3.011 1.2325 -0.7643 -0.3785 39392TIP3 H274751 1.591 8.178 2.982 0.1935 -0.4395 2.6236 39393TIP3 OH274752 5.967 8.659 10.016 0.3998 -0.6965 -0.1071 39393TIP3 H174753 5.961 8.742 10.063 -0.8787 -0.7618 -0.1151 39393TIP3 H274754 5.912 8.672 9.938 -0.8744 -1.9492 0.5417 39394TIP3 OH274755 8.141 4.385 11.990 0.0856 -0.2466 -0.4362 39394TIP3 H174756 8.235 4.405 11.986 -0.0186 0.3811 -0.0114 39394TIP3 H274757 8.119 4.355 11.902 0.9048 -1.4614 -0.2394 39395TIP3 OH274758 5.256 4.489 12.516 0.2701 -0.0133 0.2196 39395TIP3 H174759 5.192 4.419 12.499 0.7851 -0.5467 0.4360 39395TIP3 H274760 5.218 4.540 12.587 1.0993 -1.6838 1.9560 39396TIP3 OH274761 7.982 3.012 3.449 0.4288 -0.7190 0.0091 39396TIP3 H174762 7.992 2.927 3.492 -0.1818 -1.5194 -1.3751 39396TIP3 H274763 7.899 3.006 3.402 -0.0254 0.9545 0.5165 39397TIP3 OH274764 3.131 3.840 3.165 -0.5131 -0.2900 -0.1853 39397TIP3 H174765 3.036 3.838 3.149 -0.7018 -1.5010 0.9122 39397TIP3 H274766 3.160 3.922 3.127 -1.8140 -0.4343 -1.5837 39398TIP3 OH274767 8.238 4.886 9.620 0.6142 0.2271 -0.3365 39398TIP3 H174768 8.215 4.925 9.704 1.1375 0.4415 -0.2928 39398TIP3 H274769 8.303 4.819 9.641 -0.9031 -1.3211 -0.2907 39399TIP3 OH274770 8.059 6.168 10.649 -0.3278 -0.0972 0.3542 39399TIP3 H174771 8.057 6.264 10.649 0.4525 -0.0776 -0.2083 39399TIP3 H274772 8.139 6.145 10.602 -0.2284 -1.0266 0.9471 39400TIP3 OH274773 11.889 9.098 10.466 0.5808 -0.1287 0.0651 39400TIP3 H174774 11.850 9.175 10.507 -0.8450 0.3178 -1.9697 39400TIP3 H274775 11.983 9.113 10.470 0.4115 3.6197 -3.4476 39401TIP3 OH274776 2.454 9.385 5.092 0.4654 -0.4849 0.3597 39401TIP3 H174777 2.369 9.355 5.126 0.4602 -1.8679 -0.7815 39401TIP3 H274778 2.441 9.390 4.997 1.2870 0.6086 0.2900 39402TIP3 OH274779 0.384 7.752 8.673 0.9888 -0.1643 -0.2697 39402TIP3 H174780 0.308 7.808 8.657 0.0456 -0.7893 1.6864 39402TIP3 H274781 0.388 7.695 8.596 -0.5772 -0.1554 -0.3991 39403TIP3 OH274782 7.176 9.620 2.848 0.1757 0.0042 -0.9585 39403TIP3 H174783 7.102 9.681 2.856 0.2435 -0.0174 -0.0246 39403TIP3 H274784 7.247 9.663 2.897 0.4716 -0.4417 -0.9988 39404TIP3 OH274785 7.390 8.826 3.410 0.0869 -0.1954 0.5063 39404TIP3 H174786 7.432 8.912 3.418 3.5028 -1.7198 0.3545 39404TIP3 H274787 7.421 8.777 3.485 -0.9715 -1.6453 0.0369 39405TIP3 OH274788 2.642 0.579 12.952 0.4483 -0.3560 -0.1126 39405TIP3 H174789 2.734 0.601 12.967 0.8776 -1.0282 -1.6108 39405TIP3 H274790 2.635 0.565 12.858 -0.9384 -1.4103 0.1059 39406TIP3 OH274791 10.441 11.792 12.844 0.1633 0.0135 -0.3533 39406TIP3 H174792 10.507 11.744 12.893 0.3147 0.8498 0.2980 39406TIP3 H274793 10.358 11.762 12.881 0.1484 -1.1995 -1.3240 39407TIP3 OH274794 8.608 11.765 1.109 -0.3966 0.0580 -0.1371 39407TIP3 H174795 8.652 11.849 1.104 -0.4955 0.0589 -1.5943 39407TIP3 H274796 8.534 11.773 1.048 -0.7312 -0.8874 0.1174 39408TIP3 OH274797 0.514 1.219 9.175 -0.0174 0.0344 0.7000 39408TIP3 H174798 0.531 1.142 9.120 -1.3825 0.7875 -0.8976 39408TIP3 H274799 0.422 1.209 9.201 0.7027 -0.5294 3.3356 39409TIP3 OH274800 2.955 5.134 9.250 -0.1533 -0.2125 -0.2600 39409TIP3 H174801 2.967 5.105 9.340 0.0285 0.6373 0.0048 39409TIP3 H274802 2.903 5.065 9.209 -1.4355 0.0330 0.8723 39410TIP3 OH274803 6.116 11.524 2.311 0.1353 0.6291 0.6144 39410TIP3 H174804 6.162 11.604 2.285 -1.6909 2.0085 1.4381 39410TIP3 H274805 6.083 11.542 2.399 0.3254 -1.3507 1.1436 39411TIP3 OH274806 9.547 0.724 3.458 -0.0274 0.0358 -0.2603 39411TIP3 H174807 9.535 0.660 3.388 -0.9186 -0.4712 0.3380 39411TIP3 H274808 9.461 0.765 3.468 0.0897 0.1099 0.5325 39412TIP3 OH274809 8.814 0.560 3.913 -0.1595 0.2957 -0.4701 39412TIP3 H174810 8.789 0.487 3.856 0.2828 0.5799 -1.0504 39412TIP3 H274811 8.816 0.636 3.854 2.2302 0.2649 -0.5440 39413TIP3 OH274812 3.423 7.000 10.194 -0.1891 -0.2430 -0.2710 39413TIP3 H174813 3.393 7.091 10.199 0.7610 0.1108 -0.6615 39413TIP3 H274814 3.350 6.948 10.227 -1.6929 0.4614 -2.3588 39414TIP3 OH274815 11.166 7.982 2.000 0.0670 -0.5701 -0.1412 39414TIP3 H174816 11.154 7.907 2.058 0.8092 0.3442 1.2300 39414TIP3 H274817 11.219 8.044 2.050 1.3049 -0.0173 -2.0343 39415TIP3 OH274818 5.292 9.134 2.685 0.1848 -0.4625 0.2714 39415TIP3 H174819 5.251 9.128 2.599 -2.5303 0.0323 1.4404 39415TIP3 H274820 5.364 9.196 2.672 -0.9624 0.6174 -1.3861 39416TIP3 OH274821 2.248 9.446 10.377 -0.2350 0.5870 -0.7426 39416TIP3 H174822 2.197 9.370 10.404 4.5082 -2.2473 1.5029 39416TIP3 H274823 2.270 9.430 10.286 -2.0353 1.2142 -1.3465 39417TIP3 OH274824 6.627 7.241 0.799 -0.2828 0.0931 0.3761 39417TIP3 H174825 6.625 7.178 0.871 0.1334 -0.1594 0.1703 39417TIP3 H274826 6.554 7.300 0.817 0.0055 0.2187 1.1735 39418TIP3 OH274827 9.879 4.390 3.991 -0.0991 -0.3783 0.2842 39418TIP3 H174828 9.879 4.431 4.077 -1.7845 -0.3515 0.3120 39418TIP3 H274829 9.829 4.451 3.936 0.9481 -0.3958 -0.7343 39419TIP3 OH274830 4.697 1.661 11.586 0.1333 -0.1291 -0.2612 39419TIP3 H174831 4.759 1.620 11.647 -0.0916 -0.3784 -0.1982 39419TIP3 H274832 4.693 1.753 11.614 -1.1362 -0.5448 1.1149 39420TIP3 OH274833 3.379 9.863 10.630 0.0750 0.1732 -0.6586 39420TIP3 H174834 3.288 9.887 10.614 -0.8413 -1.9889 0.7895 39420TIP3 H274835 3.374 9.791 10.692 2.6637 -1.4295 -2.1076 39421TIP3 OH274836 4.094 1.827 11.776 0.6389 0.0610 -0.7824 39421TIP3 H174837 4.073 1.751 11.831 1.6556 0.3436 0.0094 39421TIP3 H274838 4.009 1.861 11.749 0.1371 -2.2174 -2.3700 39422TIP3 OH274839 3.435 9.932 4.487 0.0383 -0.1654 0.2639 39422TIP3 H174840 3.418 9.895 4.574 0.7851 -0.6944 0.1874 39422TIP3 H274841 3.439 9.856 4.429 -0.4980 0.1873 -0.2515 39423TIP3 OH274842 5.897 7.285 2.366 -0.5475 0.5178 0.1877 39423TIP3 H174843 5.932 7.371 2.392 -1.5415 1.3170 -0.9892 39423TIP3 H274844 5.908 7.230 2.443 1.8282 1.1542 0.3803 39424TIP3 OH274845 2.031 7.407 12.071 0.2443 -0.1027 -0.2034 39424TIP3 H174846 2.122 7.437 12.072 -0.0664 0.9041 1.3613 39424TIP3 H274847 2.035 7.317 12.104 0.5216 0.5463 1.6597 39425TIP3 OH274848 7.653 0.859 11.828 0.3576 -0.3369 -0.1719 39425TIP3 H174849 7.629 0.767 11.822 1.0852 -0.6381 1.0933 39425TIP3 H274850 7.666 0.874 11.922 0.5670 0.9696 -0.3902 39426TIP3 OH274851 8.063 8.544 10.435 -0.3109 -0.0552 -0.3759 39426TIP3 H174852 8.113 8.491 10.498 1.0845 -1.3273 -2.4326 39426TIP3 H274853 7.979 8.560 10.478 0.7024 -0.5511 1.9380 39427TIP3 OH274854 10.318 2.321 10.287 0.3482 0.2434 -0.1853 39427TIP3 H174855 10.334 2.369 10.368 1.3150 0.3076 -0.4080 39427TIP3 H274856 10.224 2.332 10.271 0.3098 0.9368 0.4768 39428TIP3 OH274857 0.360 2.755 2.191 -0.0204 0.3214 -0.2752 39428TIP3 H174858 0.446 2.736 2.155 -0.2638 -0.6187 -0.3711 39428TIP3 H274859 0.352 2.850 2.185 0.7331 0.3513 -0.8811 39429TIP3 OH274860 10.839 8.393 8.209 0.3968 -0.5378 0.5945 39429TIP3 H174861 10.803 8.305 8.221 -0.5906 -0.1027 0.8792 39429TIP3 H274862 10.768 8.443 8.169 1.4734 -0.2612 -1.0289 39430TIP3 OH274863 2.102 6.512 1.146 0.4295 -0.3865 0.6940 39430TIP3 H174864 2.135 6.579 1.207 0.9315 -0.4258 0.4722 39430TIP3 H274865 2.018 6.546 1.117 1.2308 0.7853 -0.3937 39431TIP3 OH274866 8.159 0.452 3.573 0.0233 -0.5402 0.2970 39431TIP3 H174867 8.160 0.547 3.583 -0.5881 -0.5870 0.8366 39431TIP3 H274868 8.248 0.431 3.543 0.3701 0.1274 0.8215 39432TIP3 OH274869 11.216 10.231 10.048 -0.2485 0.2018 -0.1286 39432TIP3 H174870 11.262 10.280 9.979 -0.4393 0.4728 -0.0664 39432TIP3 H274871 11.286 10.196 10.103 -0.0735 -0.4381 -0.7393 39433TIP3 OH274872 10.467 1.651 3.070 0.2020 0.4455 -0.5243 39433TIP3 H174873 10.383 1.638 3.113 0.2989 -1.1742 -0.7643 39433TIP3 H274874 10.509 1.721 3.119 -0.8650 0.5662 0.2289 39434TIP3 OH274875 4.302 8.072 10.457 -0.0826 0.0672 0.2154 39434TIP3 H174876 4.264 8.134 10.394 2.1902 0.1980 -1.1659 39434TIP3 H274877 4.396 8.090 10.453 0.3649 -1.6573 1.8176 39435TIP3 OH274878 9.384 3.792 9.948 0.1526 -0.0186 -0.0447 39435TIP3 H174879 9.382 3.744 10.030 0.7961 0.5535 0.3164 39435TIP3 H274880 9.312 3.855 9.954 -1.6282 -1.8230 -1.1111 39436TIP3 OH274881 4.072 10.472 9.285 -0.4306 0.3500 -0.3775 39436TIP3 H174882 4.030 10.396 9.325 0.8398 1.3993 3.3247 39436TIP3 H274883 4.026 10.547 9.323 0.9376 1.4571 -0.8466 39437TIP3 OH274884 4.224 8.554 3.630 -0.1489 1.0694 0.7409 39437TIP3 H174885 4.256 8.557 3.720 -0.3307 -0.1228 0.8501 39437TIP3 H274886 4.130 8.543 3.637 -0.2333 1.5273 0.3994 39438TIP3 OH274887 0.118 11.733 1.544 -0.0773 -0.6424 0.2987 39438TIP3 H174888 0.169 11.720 1.463 -0.1759 2.7806 -0.4412 39438TIP3 H274889 0.183 11.730 1.614 0.6846 0.4907 -0.3349 39439TIP3 OH274890 0.919 11.489 2.380 0.4007 0.2368 -0.6593 39439TIP3 H174891 0.961 11.575 2.387 2.1669 -0.6320 0.0044 39439TIP3 H274892 0.864 11.483 2.458 1.7308 0.0414 0.2946 39440TIP3 OH274893 1.053 0.400 0.614 -0.8414 -0.1064 -0.3969 39440TIP3 H174894 1.059 0.392 0.519 1.2289 0.1178 -0.3266 39440TIP3 H274895 1.135 0.442 0.640 -1.5962 0.3188 1.4466 39441TIP3 OH274896 10.991 2.460 9.591 0.0190 -0.4239 0.1178 39441TIP3 H174897 10.971 2.553 9.596 -2.0066 -0.8518 0.6704 39441TIP3 H274898 10.954 2.423 9.671 -1.2186 -2.0425 -1.1461 39442TIP3 OH274899 8.778 6.295 0.234 0.0422 0.2998 -0.2896 39442TIP3 H174900 8.806 6.220 0.182 -2.0240 -1.3773 0.8371 39442TIP3 H274901 8.683 6.288 0.238 -0.0090 1.1674 2.4335 39443TIP3 OH274902 9.561 7.622 12.773 -0.2706 -0.6452 -0.1517 39443TIP3 H174903 9.599 7.559 12.712 -0.7214 -1.0478 -0.0245 39443TIP3 H274904 9.620 7.697 12.771 0.4087 -1.1696 -0.1296 39444TIP3 OH274905 1.789 6.323 3.296 -0.0583 -0.2405 0.5243 39444TIP3 H174906 1.740 6.301 3.375 -0.4933 1.0502 0.6279 39444TIP3 H274907 1.881 6.316 3.322 -0.1618 -1.6637 0.6062 39445TIP3 OH274908 0.488 1.162 2.841 0.3605 -0.2509 0.3367 39445TIP3 H174909 0.489 1.066 2.849 0.3378 -0.2603 0.2192 39445TIP3 H274910 0.556 1.181 2.776 0.0509 -0.2144 0.0259 39446TIP3 OH274911 9.768 9.844 3.371 -0.8811 0.2353 0.3014 39446TIP3 H174912 9.794 9.915 3.312 -0.7417 -0.8178 -0.9573 39446TIP3 H274913 9.802 9.870 3.457 -1.3501 1.9524 -0.0050 39447TIP3 OH274914 11.839 5.400 1.762 0.2683 -0.1868 0.0577 39447TIP3 H174915 11.908 5.380 1.825 0.2508 0.4508 0.2865 39447TIP3 H274916 11.765 5.345 1.789 -0.0389 0.7078 1.1402 39448TIP3 OH274917 7.682 3.703 11.032 0.3987 0.2225 -0.1615 39448TIP3 H174918 7.662 3.678 11.122 0.4656 2.7957 0.6269 39448TIP3 H274919 7.600 3.691 10.984 -0.4089 1.4275 0.8757 39449TIP3 OH274920 0.217 10.629 1.696 0.2326 0.1989 0.2909 39449TIP3 H174921 0.281 10.628 1.625 -0.9489 0.6350 -0.8172 39449TIP3 H274922 0.170 10.711 1.685 -0.9633 -0.4124 0.6661 39450TIP3 OH274923 7.582 10.458 1.712 0.0785 -0.1730 -0.0454 39450TIP3 H174924 7.560 10.545 1.680 -0.1727 -1.8133 -5.2998 39450TIP3 H274925 7.499 10.410 1.709 0.8997 -1.6224 -1.6733 39451TIP3 OH274926 8.319 10.754 9.922 0.5812 -0.5156 0.3251 39451TIP3 H174927 8.397 10.749 9.866 0.3713 -0.0033 -0.0088 39451TIP3 H274928 8.294 10.846 9.921 1.7501 -0.0697 2.8609 39452TIP3 OH274929 3.311 1.910 12.929 -0.4638 -0.1596 -0.8883 39452TIP3 H174930 3.288 1.872 13.013 0.1672 0.3489 -0.4781 39452TIP3 H274931 3.312 1.836 12.869 -1.7747 -0.3969 -0.6440 39453TIP3 OH274932 8.262 5.545 10.926 -0.0837 -0.4761 -0.2001 39453TIP3 H174933 8.227 5.626 10.962 -2.4619 -1.8078 0.7026 39453TIP3 H274934 8.299 5.570 10.841 -0.6660 1.5489 0.0988 39454TIP3 OH274935 9.183 2.199 0.730 -0.0848 0.1260 -0.2761 39454TIP3 H174936 9.109 2.227 0.676 -0.5439 0.7512 0.6577 39454TIP3 H274937 9.144 2.143 0.797 0.3715 0.0024 -0.1086 39455TIP3 OH274938 0.712 7.221 3.767 0.0913 0.0094 -0.1597 39455TIP3 H174939 0.683 7.173 3.845 -1.5648 -0.6953 -1.1625 39455TIP3 H274940 0.679 7.310 3.780 -0.5981 -0.2259 -0.2569 39456TIP3 OH274941 3.696 8.156 1.120 0.4851 -0.4154 0.2421 39456TIP3 H174942 3.635 8.162 1.194 0.3382 -0.6303 0.1420 39456TIP3 H274943 3.777 8.123 1.158 0.8794 0.8920 0.5609 39457TIP3 OH274944 5.569 11.291 4.079 -0.2254 0.0296 0.3264 39457TIP3 H174945 5.588 11.373 4.125 2.1802 -1.2486 1.8069 39457TIP3 H274946 5.650 11.272 4.031 -0.0400 -2.3384 1.4611 39458TIP3 OH274947 9.659 5.924 8.596 -0.5029 0.1112 0.2124 39458TIP3 H174948 9.651 5.889 8.507 -0.7141 0.6968 -0.0007 39458TIP3 H274949 9.744 5.891 8.627 1.1146 2.4511 -1.3635 39459TIP3 OH274950 -0.020 2.672 9.855 0.7809 0.2434 -0.1951 39459TIP3 H174951 0.018 2.585 9.841 0.4396 0.0636 -0.0142 39459TIP3 H274952 0.046 2.719 9.906 1.1055 0.1978 -0.5724 39460TIP3 OH274953 1.865 2.606 2.408 0.0405 0.5827 -0.0007 39460TIP3 H174954 1.781 2.601 2.455 0.1240 0.6215 0.1553 39460TIP3 H274955 1.864 2.530 2.350 -0.8269 1.5086 -1.2281 39461TIP3 OH274956 9.360 8.417 3.323 0.0609 -0.0124 0.6043 39461TIP3 H174957 9.384 8.503 3.356 -0.3921 0.3230 0.0666 39461TIP3 H274958 9.316 8.375 3.397 -0.6059 0.5900 0.5531 39462TIP3 OH274959 0.310 4.505 1.493 -0.1380 0.3458 -0.3236 39462TIP3 H174960 0.267 4.568 1.436 -0.0054 -0.3787 -1.2553 39462TIP3 H274961 0.250 4.431 1.497 -1.1753 1.2113 2.2860 39463TIP3 OH274962 10.439 9.321 10.207 0.3333 -1.2332 0.8351 39463TIP3 H174963 10.478 9.256 10.149 0.3392 -0.3744 -0.1497 39463TIP3 H274964 10.349 9.330 10.177 0.8858 0.7035 -0.4283 39464TIP3 OH274965 11.384 3.673 8.565 -0.4627 0.3489 -0.4624 39464TIP3 H174966 11.291 3.692 8.553 -0.3811 0.0290 -1.7627 39464TIP3 H274967 11.386 3.595 8.621 -1.0578 -0.6623 -1.7916 39465TIP3 OH274968 2.369 11.444 11.232 0.1509 -0.0671 0.3358 39465TIP3 H174969 2.353 11.434 11.138 1.9319 2.1152 -0.2855 39465TIP3 H274970 2.416 11.364 11.256 -0.7139 -0.8549 -0.5113 39466TIP3 OH274971 0.320 9.925 10.937 -0.0619 0.3786 0.6199 39466TIP3 H174972 0.323 9.943 10.843 -1.9469 -0.9922 0.2385 39466TIP3 H274973 0.409 9.943 10.967 0.5382 1.0625 -1.3699 39467TIP3 OH274974 5.814 9.103 11.066 -0.6260 -0.2962 -0.1094 39467TIP3 H174975 5.738 9.045 11.067 -1.1064 0.3286 0.0863 39467TIP3 H274976 5.841 9.109 11.158 -0.8700 0.1605 -0.0641 39468TIP3 OH274977 5.141 7.968 11.429 -0.8711 -0.2540 0.2328 39468TIP3 H174978 5.226 7.991 11.392 -1.4312 0.9760 -0.3255 39468TIP3 H274979 5.077 7.994 11.362 -1.7024 -1.0702 0.6770 39469TIP3 OH274980 2.208 3.010 9.952 -0.1526 -0.5119 0.5384 39469TIP3 H174981 2.145 2.967 9.893 1.1114 -0.9701 -0.5089 39469TIP3 H274982 2.214 2.950 10.027 -1.7758 0.0798 1.1871 39470TIP3 OH274983 6.133 1.504 12.744 0.1752 0.8548 0.1979 39470TIP3 H174984 6.205 1.481 12.804 0.5511 -0.2002 -0.6233 39470TIP3 H274985 6.169 1.575 12.691 1.2874 -0.7952 -1.3605 39471TIP3 OH274986 8.558 6.785 4.289 -0.3115 -0.0530 -0.4691 39471TIP3 H174987 8.491 6.786 4.357 -0.4271 -0.9101 -0.5567 39471TIP3 H274988 8.620 6.717 4.317 -1.1632 -1.5179 -1.9459 39472TIP3 OH274989 0.864 2.673 0.552 -0.1504 -0.0033 -0.5645 39472TIP3 H174990 0.850 2.596 0.497 1.4989 -0.8445 0.1397 39472TIP3 H274991 0.936 2.720 0.511 0.3397 -0.0314 0.2456 39473TIP3 OH274992 1.823 8.923 8.286 -0.3425 0.4081 -0.3202 39473TIP3 H174993 1.831 8.982 8.211 -0.5130 -0.3555 -0.9521 39473TIP3 H274994 1.747 8.868 8.265 -0.5832 0.4027 0.5635 39474TIP3 OH274995 8.818 6.821 1.268 0.4942 -0.3424 -0.1521 39474TIP3 H174996 8.768 6.900 1.288 -0.8614 -1.3158 0.5345 39474TIP3 H274997 8.781 6.790 1.185 -1.9806 -2.4121 1.5287 39475TIP3 OH274998 5.009 9.041 4.668 -0.0506 0.3548 0.6238 39475TIP3 H174999 4.983 9.004 4.583 -2.0541 1.6600 0.6087 39475TIP3 H275000 5.103 9.057 4.659 -0.0462 -0.4026 -1.0112 39476TIP3 OH275001 2.881 10.386 9.445 0.1672 0.0085 -0.1848 39476TIP3 H175002 2.813 10.361 9.508 0.9876 -2.6441 -0.2301 39476TIP3 H275003 2.837 10.383 9.360 -0.4377 1.6049 0.0393 39477TIP3 OH275004 11.584 0.773 4.379 0.1900 0.0836 0.3465 39477TIP3 H175005 11.564 0.824 4.301 -2.8219 0.3104 1.1434 39477TIP3 H275006 11.625 0.835 4.438 -0.1046 0.6632 -0.0389 39478TIP3 OH275007 6.672 5.052 12.897 -0.6522 -0.7639 0.1920 39478TIP3 H175008 6.707 5.114 12.961 0.7011 0.4061 -1.6150 39478TIP3 H275009 6.730 4.976 12.904 -0.1854 -0.4303 0.0028 39479TIP3 OH275010 9.147 4.270 11.588 -0.2044 0.1750 0.6614 39479TIP3 H175011 9.196 4.342 11.547 0.5511 -1.4784 -1.5477 39479TIP3 H275012 9.061 4.273 11.547 0.4827 -1.3501 -1.0498 39480TIP3 OH275013 8.667 3.350 4.247 -0.2064 0.7203 -0.3125 39480TIP3 H175014 8.616 3.333 4.327 -0.9219 1.6622 -0.5554 39480TIP3 H275015 8.694 3.441 4.255 1.6260 0.1872 -0.1129 39481TIP3 OH275016 1.474 2.961 9.272 0.0830 -0.2366 0.1202 39481TIP3 H175017 1.486 3.037 9.216 2.1895 -0.4142 0.2657 39481TIP3 H275018 1.409 2.989 9.337 0.1263 1.1109 -0.3984 39482TIP3 OH275019 2.593 3.453 10.367 -0.3907 -0.2400 -0.2990 39482TIP3 H175020 2.683 3.459 10.336 -0.0217 -1.1347 0.5507 39482TIP3 H275021 2.540 3.459 10.287 0.3299 1.7565 -0.6708 39483TIP3 OH275022 0.513 5.389 10.919 0.4687 -0.4635 -0.0519 39483TIP3 H175023 0.450 5.337 10.868 -0.4099 0.7937 -0.2926 39483TIP3 H275024 0.493 5.368 11.010 -0.0867 -0.3245 -0.1371 39484TIP3 OH275025 8.058 8.936 1.314 -0.4947 0.0001 0.3772 39484TIP3 H175026 8.087 8.855 1.273 -0.1971 -0.4008 1.3735 39484TIP3 H275027 8.004 8.909 1.388 -0.8399 0.7169 0.4009 39485TIP3 OH275028 0.414 4.338 9.765 0.3224 0.0639 0.0360 39485TIP3 H175029 0.348 4.368 9.703 -0.9698 0.2337 1.4147 39485TIP3 H275030 0.466 4.416 9.784 2.0637 -0.4289 -2.2988 39486TIP3 OH275031 9.808 9.964 10.455 0.1627 -0.2775 0.6142 39486TIP3 H175032 9.802 9.961 10.360 -0.7856 0.0627 0.6563 39486TIP3 H275033 9.875 9.899 10.477 0.8537 0.1055 -0.3135 39487TIP3 OH275034 8.671 1.560 11.252 -0.3954 -0.0658 0.2935 39487TIP3 H175035 8.622 1.635 11.284 -1.1964 -0.9174 1.1279 39487TIP3 H275036 8.703 1.587 11.166 0.1688 1.5704 0.9790 39488TIP3 OH275037 8.376 7.129 11.585 -0.3979 0.6304 -0.4430 39488TIP3 H175038 8.284 7.137 11.561 -0.0983 1.4286 -1.4274 39488TIP3 H275039 8.397 7.214 11.624 -0.3951 -0.0048 0.9761 39489TIP3 OH275040 6.114 4.374 2.498 0.1953 0.0743 0.0424 39489TIP3 H175041 6.134 4.280 2.501 1.6457 0.2302 -2.4624 39489TIP3 H275042 6.140 4.406 2.584 0.2702 -1.7153 0.7316 39490TIP3 OH275043 9.318 11.762 12.832 -0.5202 -0.2300 0.0375 39490TIP3 H175044 9.391 11.792 12.886 -0.8657 -1.8698 1.5446 39490TIP3 H275045 9.329 11.667 12.828 -2.6914 -0.5557 0.5440 39491TIP3 OH275046 5.369 1.170 11.007 -0.4404 -0.0427 0.0346 39491TIP3 H175047 5.355 1.094 10.951 -2.9843 1.8645 -2.1658 39491TIP3 H275048 5.297 1.169 11.069 -0.4985 0.5687 -0.0139 39492TIP3 OH275049 1.128 9.011 2.908 0.6417 0.2079 -0.2022 39492TIP3 H175050 1.198 9.047 2.855 0.3608 0.2169 -0.5740 39492TIP3 H275051 1.112 8.924 2.871 0.8255 -0.0153 0.2277 39493TIP3 OH275052 3.225 1.325 8.918 -0.1432 -0.0647 0.2149 39493TIP3 H175053 3.169 1.270 8.972 -0.9634 1.6731 1.2133 39493TIP3 H275054 3.286 1.366 8.979 0.2501 0.3985 -0.4680 39494TIP3 OH275055 10.484 9.117 2.483 0.2056 0.3322 0.1400 39494TIP3 H175056 10.530 9.033 2.471 2.0203 1.3293 -0.1605 39494TIP3 H275057 10.543 9.182 2.446 -0.2405 1.9896 2.1633 39495TIP3 OH275058 9.337 1.659 12.575 0.4699 -0.0353 -0.2153 39495TIP3 H175059 9.289 1.622 12.648 0.2087 -0.3674 -0.5532 39495TIP3 H275060 9.427 1.627 12.585 0.4381 -0.0641 -0.0324 39496TIP3 OH275061 0.002 9.463 2.871 0.7383 0.4136 0.2571 39496TIP3 H175062 0.076 9.419 2.913 2.1347 1.1779 -1.2662 39496TIP3 H275063 0.022 9.556 2.878 -1.0717 0.7611 1.4837 39497TIP3 OH275064 11.494 8.497 1.087 -0.2854 -0.0682 0.5803 39497TIP3 H175065 11.416 8.553 1.086 -1.0453 -1.0823 1.0263 39497TIP3 H275066 11.563 8.552 1.050 -0.9901 1.1648 1.0203 39498TIP3 OH275067 3.054 0.740 2.253 0.1358 0.1631 0.3709 39498TIP3 H175068 2.972 0.720 2.209 -0.8293 -0.7093 2.4205 39498TIP3 H275069 3.120 0.689 2.206 -0.9021 -0.9746 0.1046 39499TIP3 OH275070 3.087 6.205 4.001 -0.2633 0.7490 -0.2656 39499TIP3 H175071 3.131 6.121 3.989 3.8821 2.4962 0.8302 39499TIP3 H275072 3.027 6.191 4.074 -0.7081 -1.5539 -1.0230 39500TIP3 OH275073 9.330 4.680 1.409 0.8321 -0.0145 0.0236 39500TIP3 H175074 9.351 4.740 1.481 0.3240 -0.9189 0.9403 39500TIP3 H275075 9.357 4.594 1.440 -1.3348 -0.7646 0.0267 39501TIP3 OH275076 7.194 0.405 1.194 0.2348 -0.3425 0.3861 39501TIP3 H175077 7.208 0.481 1.250 -1.1688 0.0689 0.2039 39501TIP3 H275078 7.151 0.440 1.116 1.5505 -1.0051 -0.6924 39502TIP3 OH275079 9.376 5.079 12.050 -0.2059 -0.5171 0.3318 39502TIP3 H175080 9.403 4.996 12.012 0.0569 -0.6404 0.7921 39502TIP3 H275081 9.447 5.139 12.029 0.1921 -0.7169 1.0978 39503TIP3 OH275082 1.050 3.113 4.701 0.9917 0.1835 0.7737 39503TIP3 H175083 1.093 3.068 4.774 -1.0482 0.1306 2.0327 39503TIP3 H275084 1.001 3.184 4.742 -0.8489 -0.3267 -0.4258 39504TIP3 OH275085 8.999 1.765 3.692 0.2340 -0.4125 -0.0671 39504TIP3 H175086 8.947 1.845 3.681 2.8473 1.4801 0.2271 39504TIP3 H275087 9.007 1.729 3.604 -0.2573 0.1519 -0.3493 39505TIP3 OH275088 0.313 3.545 10.751 -0.1149 -0.2837 0.4805 39505TIP3 H175089 0.255 3.477 10.715 0.3806 0.5213 -2.0692 39505TIP3 H275090 0.269 3.627 10.729 1.3819 0.3075 -0.4222 39506TIP3 OH275091 2.709 11.850 8.906 0.4915 -0.3545 -0.7570 39506TIP3 H175092 2.636 11.821 8.852 1.0480 -0.0186 -1.7261 39506TIP3 H275093 2.684 11.938 8.935 0.6440 -0.0936 -1.3834 39507TIP3 OH275094 11.457 10.998 1.012 -0.3045 -0.5545 -0.3725 39507TIP3 H175095 11.484 11.089 1.000 0.6637 -0.7401 0.2490 39507TIP3 H275096 11.493 10.952 0.936 -0.4442 -0.4813 -0.4816 39508TIP3 OH275097 0.182 2.269 11.709 0.4834 -0.6459 0.1742 39508TIP3 H175098 0.168 2.243 11.618 2.7646 -1.9724 0.1298 39508TIP3 H275099 0.094 2.292 11.741 -0.4190 -0.4360 -2.2407 39509TIP3 OH275100 4.001 9.978 1.471 -0.1417 0.4056 0.3404 39509TIP3 H175101 3.925 9.922 1.487 0.0165 -0.7290 -2.3227 39509TIP3 H275102 4.075 9.926 1.502 -0.0208 -0.8721 -1.8926 39510TIP3 OH275103 3.091 4.172 0.696 0.0634 0.3667 0.6733 39510TIP3 H175104 3.097 4.101 0.631 -0.2570 -0.3227 1.3747 39510TIP3 H275105 3.080 4.126 0.779 1.7440 1.2002 1.3959 39511TIP3 OH275106 9.436 2.720 3.497 -0.0177 -0.0696 0.2784 39511TIP3 H175107 9.355 2.719 3.549 0.9804 -0.1282 1.9094 39511TIP3 H275108 9.496 2.663 3.545 2.0264 2.3975 0.8870 39512TIP3 OH275109 0.030 1.195 4.050 0.8855 -0.8945 -0.1864 39512TIP3 H175110 0.074 1.276 4.076 -0.5061 0.3300 -1.4453 39512TIP3 H275111 -0.059 1.204 4.085 0.6266 -1.7477 -0.5947 39513TIP3 OH275112 8.885 11.782 11.410 -0.0698 0.2020 -0.4710 39513TIP3 H175113 8.911 11.759 11.500 -1.3461 0.0038 -0.1337 39513TIP3 H275114 8.961 11.829 11.375 0.2635 0.7531 0.8912 39514TIP3 OH275115 6.595 6.295 11.426 0.2436 0.6367 0.2161 39514TIP3 H175116 6.599 6.233 11.353 -0.6395 0.9912 -0.1580 39514TIP3 H275117 6.684 6.300 11.459 0.1951 -1.4030 0.7442 39515TIP3 OH275118 3.440 2.924 1.593 -0.3303 0.0923 -0.2340 39515TIP3 H175119 3.475 2.939 1.681 -1.5790 -1.0977 0.5039 39515TIP3 H275120 3.508 2.872 1.549 0.2710 0.6393 0.0331 39516TIP3 OH275121 9.911 8.353 2.897 -0.0222 -0.1761 0.4860 39516TIP3 H175122 9.843 8.414 2.926 -0.7144 -0.0200 -1.3019 39516TIP3 H275123 9.868 8.268 2.896 1.2004 -1.0038 3.8956 39517TIP3 OH275124 8.137 0.151 4.323 0.0456 -0.3430 -0.1972 39517TIP3 H175125 8.070 0.198 4.373 -0.5506 -1.1172 -0.2528 39517TIP3 H275126 8.162 0.213 4.254 -0.6818 -0.0638 -0.2264 39518TIP3 OH275127 6.167 1.165 0.107 0.0446 -0.5590 -0.6290 39518TIP3 H175128 6.241 1.203 0.060 -1.3455 0.4070 -2.1668 39518TIP3 H275129 6.174 1.201 0.196 1.2155 -0.2146 -0.8459 39519TIP3 OH275130 9.682 9.644 11.230 0.3306 -0.3826 0.0410 39519TIP3 H175131 9.673 9.611 11.320 -0.0117 -2.0263 -0.5617 39519TIP3 H275132 9.764 9.607 11.199 0.1221 -0.3576 -0.5498 39520TIP3 OH275133 2.294 5.522 2.832 0.0216 -0.0286 -0.3102 39520TIP3 H175134 2.344 5.498 2.911 0.2056 1.0999 -0.0752 39520TIP3 H275135 2.222 5.575 2.865 -0.1789 0.0458 -0.8661 39521TIP3 OH275136 2.161 9.216 4.087 0.1957 -0.4207 0.4390 39521TIP3 H175137 2.232 9.231 4.151 -1.0624 0.1013 1.7679 39521TIP3 H275138 2.167 9.291 4.027 -0.4000 0.6851 1.6992 39522TIP3 OH275139 0.313 8.206 12.741 0.3190 0.3568 0.2487 39522TIP3 H175140 0.251 8.258 12.791 0.5941 -0.5560 1.5992 39522TIP3 H275141 0.269 8.188 12.659 -0.5329 1.1115 0.5286 39523TIP3 OH275142 1.117 1.704 0.215 -0.5456 0.2871 0.2640 39523TIP3 H175143 1.093 1.695 0.123 -1.7230 -1.5325 0.6936 39523TIP3 H275144 1.034 1.716 0.260 0.0801 1.8886 1.0511 39524TIP3 OH275145 10.984 3.059 12.404 -0.1627 -0.2131 0.2359 39524TIP3 H175146 11.005 3.146 12.372 1.2042 -0.1813 1.1225 39524TIP3 H275147 10.948 3.073 12.492 -1.1618 -0.4767 -0.1130 39525TIP3 OH275148 8.210 0.224 12.196 -0.0333 -0.2544 -0.0022 39525TIP3 H175149 8.129 0.261 12.231 0.1314 0.7497 -0.6670 39525TIP3 H275150 8.221 0.264 12.110 2.3521 1.4097 0.9806 39526TIP3 OH275151 7.972 3.587 0.202 0.4202 0.3701 -0.2363 39526TIP3 H175152 7.952 3.619 0.115 -0.1611 0.3695 -0.1081 39526TIP3 H275153 7.980 3.492 0.192 2.1076 0.5358 -0.6090 39527TIP3 OH275154 2.320 1.817 0.575 0.3100 -0.3000 0.1806 39527TIP3 H175155 2.268 1.858 0.644 1.6250 1.8522 -0.0261 39527TIP3 H275156 2.388 1.767 0.621 0.3152 -0.0500 0.4406 39528TIP3 OH275157 2.384 8.595 10.514 0.4778 -0.1927 -0.3329 39528TIP3 H175158 2.455 8.657 10.499 0.1568 0.1215 -0.5745 39528TIP3 H275159 2.384 8.539 10.436 0.0461 0.2205 -0.6365 39529TIP3 OH275160 4.944 1.732 10.851 -0.0600 0.1185 -1.0337 39529TIP3 H175161 4.940 1.737 10.946 1.8060 0.3414 -0.9303 39529TIP3 H275162 4.896 1.652 10.829 -0.4645 0.0319 0.0933 39530TIP3 OH275163 7.979 0.411 10.509 -0.6692 -0.1736 -0.3172 39530TIP3 H175164 7.976 0.354 10.586 -0.3597 1.6636 1.1136 39530TIP3 H275165 8.046 0.371 10.453 1.0072 -0.1528 1.5596 39531TIP3 OH275166 5.025 7.746 9.731 -0.5107 0.3523 0.4814 39531TIP3 H175167 5.098 7.746 9.670 -0.5435 -1.4529 0.3948 39531TIP3 H275168 5.029 7.661 9.775 -1.8375 0.6941 1.3475 39532TIP3 OH275169 1.551 9.446 2.176 -1.1671 -0.2033 0.5378 39532TIP3 H175170 1.477 9.484 2.128 0.0312 2.0096 0.2814 39532TIP3 H275171 1.522 9.445 2.267 -1.6345 0.3582 0.4036 39533TIP3 OH275172 9.166 2.403 12.793 0.0061 0.1436 0.5347 39533TIP3 H175173 9.120 2.486 12.805 -1.1702 0.0379 -2.3532 39533TIP3 H275174 9.256 2.428 12.774 -0.2289 0.7629 0.2082 39534TIP3 OH275175 8.624 4.563 2.464 -0.0012 -0.2624 0.4311 39534TIP3 H175176 8.548 4.619 2.477 -1.5659 -2.2282 0.3509 39534TIP3 H275177 8.693 4.602 2.517 -0.8481 1.9546 -0.0143 39535TIP3 OH275178 9.101 9.814 4.384 0.2970 0.0334 0.8516 39535TIP3 H175179 9.135 9.739 4.335 2.2699 1.2456 0.2172 39535TIP3 H275180 9.111 9.790 4.476 -0.6955 -1.1189 0.6747 39536TIP3 OH275181 4.678 6.979 0.221 -0.0790 0.2220 -0.4595 39536TIP3 H175182 4.680 6.943 0.310 0.0675 0.5417 -0.3346 39536TIP3 H275183 4.598 6.942 0.182 -0.9703 1.3005 0.3117 39537TIP3 OH275184 3.546 4.583 11.442 0.3069 0.1975 -0.1573 39537TIP3 H175185 3.537 4.640 11.366 2.4875 0.4019 -0.3350 39537TIP3 H275186 3.525 4.495 11.409 -0.7434 0.5477 -0.4614 39538TIP3 OH275187 11.285 4.288 3.036 0.3296 0.0989 0.2775 39538TIP3 H175188 11.355 4.224 3.047 0.1655 -0.4378 -1.4377 39538TIP3 H275189 11.218 4.262 3.099 -0.6002 -2.7252 -1.6750 39539TIP3 OH275190 9.131 8.991 3.210 0.5518 0.2191 -0.3223 39539TIP3 H175191 9.195 8.930 3.247 1.0577 0.9103 -0.0188 39539TIP3 H275192 9.145 8.987 3.116 -0.5300 -1.3260 -0.4493 39540TIP3 OH275193 4.466 3.182 1.784 0.0143 -0.2725 0.1584 39540TIP3 H175194 4.466 3.269 1.743 0.0738 -0.2384 0.2310 39540TIP3 H275195 4.374 3.166 1.804 0.1989 0.6413 1.9816 39541TIP3 OH275196 6.619 5.076 3.123 0.1418 0.0442 -0.4692 39541TIP3 H175197 6.562 5.000 3.137 0.2247 0.0462 -0.1154 39541TIP3 H275198 6.657 5.062 3.037 1.7850 -1.3755 0.4311 39542TIP3 OH275199 3.000 10.812 9.621 -0.4190 -0.4565 0.0840 39542TIP3 H175200 3.065 10.755 9.579 -0.2459 -0.3525 0.2079 39542TIP3 H275201 3.039 10.834 9.706 -0.5559 -0.2826 0.1030 39543TIP3 OH275202 4.215 10.101 9.170 -0.2971 0.6279 0.7521 39543TIP3 H175203 4.269 10.035 9.128 -0.5227 1.2582 -0.5640 39543TIP3 H275204 4.192 10.163 9.100 1.2496 3.0428 2.2091 39544TIP3 OH275205 10.980 11.573 0.638 0.3173 0.3038 0.1832 39544TIP3 H175206 10.986 11.648 0.698 -2.4312 -0.0089 0.9722 39544TIP3 H275207 11.071 11.554 0.615 1.3018 2.0061 2.2892 39545TIP3 OH275208 9.209 11.895 9.311 1.2104 0.0616 -0.1715 39545TIP3 H175209 9.223 11.804 9.284 -0.9785 -0.2818 -0.3010 39545TIP3 H275210 9.225 11.896 9.405 1.0978 -0.4922 -0.1476 39546TIP3 OH275211 7.129 11.335 2.909 -0.9471 0.0458 0.2408 39546TIP3 H175212 7.076 11.368 2.836 0.2346 0.7249 -0.3427 39546TIP3 H275213 7.121 11.240 2.904 1.2213 -0.1332 -2.5182 39547TIP3 OH275214 2.755 1.976 0.386 -0.3552 0.7806 -0.3508 39547TIP3 H175215 2.678 1.937 0.344 -1.0370 0.7008 0.9339 39547TIP3 H275216 2.768 2.059 0.340 -2.6580 1.9469 0.9018 39548TIP3 OH275217 7.107 10.451 3.088 -1.1050 0.6491 -0.6600 39548TIP3 H175218 7.128 10.543 3.104 -0.4382 0.2769 0.7600 39548TIP3 H275219 7.172 10.422 3.025 -0.6422 0.8833 -0.2969 39549TIP3 OH275220 5.817 10.212 11.640 0.3652 0.4224 0.2490 39549TIP3 H175221 5.827 10.119 11.619 1.2117 0.6194 -0.2698 39549TIP3 H275222 5.777 10.213 11.727 2.1910 -0.4382 1.1372 39550TIP3 OH275223 4.333 11.601 0.823 -0.0125 0.4804 0.4805 39550TIP3 H175224 4.237 11.602 0.829 -0.0847 0.3044 -0.4751 39550TIP3 H275225 4.356 11.509 0.833 -0.2615 -0.0926 -3.1104 39551TIP3 OH275226 1.364 6.200 8.896 0.7152 0.1022 0.4941 39551TIP3 H175227 1.330 6.285 8.868 -0.5438 -0.5790 -0.1330 39551TIP3 H275228 1.382 6.153 8.814 -0.3656 -0.9014 0.8051 39552TIP3 OH275229 11.407 4.025 0.278 -0.0977 -0.1167 -0.7455 39552TIP3 H175230 11.403 4.115 0.246 -1.9869 -0.1198 -0.6738 39552TIP3 H275231 11.499 4.000 0.271 0.2935 1.4790 -1.7009 39553TIP3 OH275232 4.166 11.331 4.903 0.6415 0.1776 0.1287 39553TIP3 H175233 4.224 11.268 4.860 -0.3840 -1.4668 1.0385 39553TIP3 H275234 4.221 11.373 4.969 0.8423 -1.4174 1.0463 39554TIP3 OH275235 7.277 11.095 2.697 -0.4216 0.5620 0.4937 39554TIP3 H175236 7.254 11.025 2.758 -0.6089 -0.1184 -0.3242 39554TIP3 H275237 7.362 11.069 2.662 -0.5385 0.6854 0.1102 39555TIP3 OH275238 1.736 0.260 10.290 -0.4373 0.3773 1.1203 39555TIP3 H175239 1.736 0.311 10.371 -0.5081 0.5727 0.9977 39555TIP3 H275240 1.816 0.287 10.245 -0.1256 -0.1262 1.3722 39556TIP3 OH275241 7.964 2.337 11.418 0.5736 0.5054 0.5750 39556TIP3 H175242 7.964 2.428 11.388 2.1059 0.1047 -0.8144 39556TIP3 H275243 7.912 2.338 11.498 -0.4248 2.3786 -0.0235 39557TIP3 OH275244 3.140 2.499 11.521 -0.2204 -0.1253 -0.1952 39557TIP3 H175245 3.052 2.491 11.559 0.2608 0.2644 1.0547 39557TIP3 H275246 3.128 2.553 11.443 -1.4404 -1.9519 -1.3477 39558TIP3 OH275247 11.615 8.444 1.336 -0.1109 0.0156 0.3600 39558TIP3 H175248 11.600 8.412 1.248 -1.7885 1.4733 0.0589 39558TIP3 H275249 11.626 8.539 1.326 -1.7812 0.4246 1.8109 39559TIP3 OH275250 10.956 0.408 9.155 -0.1115 -0.4430 -0.0402 39559TIP3 H175251 10.921 0.328 9.193 -1.2705 -0.1311 -0.4297 39559TIP3 H275252 10.984 0.460 9.230 -0.7370 -0.5777 0.2860 39560TIP3 OH275253 3.506 8.675 1.942 0.3563 -1.0161 0.2350 39560TIP3 H175254 3.527 8.761 1.904 -2.7488 -0.6162 -0.8943 39560TIP3 H275255 3.592 8.635 1.957 1.9143 1.6357 -0.6501 39561TIP3 OH275256 2.853 1.925 12.026 0.5404 -0.2853 0.4767 39561TIP3 H175257 2.922 1.862 12.047 -0.6408 -2.2613 -1.1622 39561TIP3 H275258 2.883 2.007 12.064 1.7195 -1.9986 3.6209 39562TIP3 OH275259 4.114 4.321 1.351 -0.1331 0.2783 -0.8880 39562TIP3 H175260 4.093 4.291 1.262 -1.3504 0.0853 -0.5623 39562TIP3 H275261 4.090 4.248 1.407 0.8692 0.3060 -0.4043 39563TIP3 OH275262 7.064 5.501 9.887 -0.0750 -0.0555 0.2208 39563TIP3 H175263 7.012 5.548 9.952 -1.7432 -0.2442 -0.9148 39563TIP3 H275264 7.023 5.414 9.883 -0.3181 0.1074 -1.4017 39564TIP3 OH275265 1.700 9.737 2.868 -0.6608 -0.3371 -0.5469 39564TIP3 H175266 1.714 9.643 2.877 -1.8911 -0.7666 -2.4410 39564TIP3 H275267 1.635 9.758 2.934 0.8779 -0.4259 1.0623 39565TIP3 OH275268 0.787 5.847 11.246 -0.0843 0.6694 0.2964 39565TIP3 H175269 0.756 5.886 11.165 -0.6759 2.1270 1.1935 39565TIP3 H275270 0.871 5.890 11.262 -1.2862 2.5974 1.9120 39566TIP3 OH275271 2.472 8.770 2.402 -0.3646 -0.3849 0.1336 39566TIP3 H175272 2.461 8.840 2.466 -0.3074 -0.5370 0.3125 39566TIP3 H275273 2.384 8.732 2.392 0.1600 -2.6175 2.7327 39567TIP3 OH275274 8.643 4.718 11.122 0.9962 0.4103 -0.7684 39567TIP3 H175275 8.580 4.783 11.090 1.0602 -0.2295 -2.2656 39567TIP3 H275276 8.713 4.719 11.057 0.4879 -1.8852 -1.4293 39568TIP3 OH275277 10.457 5.726 11.564 0.2761 0.4117 -0.1870 39568TIP3 H175278 10.384 5.788 11.562 1.4997 1.8873 -1.5723 39568TIP3 H275279 10.421 5.645 11.528 -1.1009 0.5808 0.7415 39569TIP3 OH275280 11.189 9.000 12.106 0.0451 -0.1371 -0.2806 39569TIP3 H175281 11.196 8.931 12.040 -1.6065 -0.3435 -0.2671 39569TIP3 H275282 11.196 9.081 12.057 1.4469 -0.2786 -0.3609 39570TIP3 OH275283 3.703 8.436 9.462 0.5601 -0.0082 -0.5988 39570TIP3 H175284 3.665 8.468 9.544 -0.9538 -0.8928 -0.9070 39570TIP3 H275285 3.767 8.370 9.490 0.2688 -0.0926 -0.1089 39571TIP3 OH275286 6.195 6.898 1.571 0.5324 0.5670 -0.0689 39571TIP3 H175287 6.144 6.829 1.528 1.1903 1.1508 -1.8747 39571TIP3 H275288 6.286 6.874 1.553 0.7661 2.6356 -2.0793 39572TIP3 OH275289 6.485 4.842 2.601 -0.9950 -0.4206 0.2401 39572TIP3 H175290 6.564 4.859 2.550 -1.5351 -0.7783 -0.7469 39572TIP3 H275291 6.427 4.796 2.541 -1.3216 -1.6640 1.4447 39573TIP3 OH275292 2.478 8.886 2.991 0.0024 -0.2425 0.1013 39573TIP3 H175293 2.431 8.905 2.910 -0.3222 2.1823 0.7732 39573TIP3 H275294 2.570 8.896 2.968 -0.1381 2.3019 0.3594 39574TIP3 OH275295 2.206 3.092 12.195 0.0061 0.3337 0.0892 39574TIP3 H175296 2.197 3.102 12.100 -1.7412 -2.1495 -0.1197 39574TIP3 H275297 2.212 3.181 12.229 0.8262 1.2866 -2.3305 39575TIP3 OH275298 8.522 9.964 2.717 0.2201 0.0095 0.4133 39575TIP3 H175299 8.435 9.970 2.677 -0.1213 -0.8616 0.9837 39575TIP3 H275300 8.566 10.044 2.691 -1.0779 0.9074 0.8458 39576TIP3 OH275301 9.317 1.000 3.953 0.2942 0.0864 -0.1064 39576TIP3 H175302 9.350 0.991 4.043 -0.3082 -0.2125 0.0921 39576TIP3 H275303 9.263 1.079 3.956 0.8296 0.4612 -0.3777 39577TIP3 OH275304 2.879 9.847 10.319 -0.3568 0.2994 -0.6006 39577TIP3 H175305 2.798 9.889 10.349 0.2745 0.4635 0.9866 39577TIP3 H275306 2.856 9.807 10.235 -2.1142 0.2317 -0.1220 39578TIP3 OH275307 2.135 6.140 10.367 0.0892 0.0712 -0.4829 39578TIP3 H175308 2.108 6.206 10.303 0.6820 1.1835 0.3866 39578TIP3 H275309 2.230 6.138 10.361 0.2563 1.1009 1.2071 39579TIP3 OH275310 5.213 1.819 1.325 -0.5062 0.1203 -0.9369 39579TIP3 H175311 5.210 1.890 1.389 -0.9802 -0.3189 -0.4601 39579TIP3 H275312 5.122 1.795 1.311 -0.3166 -1.0736 -0.3079 39580TIP3 OH275313 10.608 3.792 11.269 0.2740 0.5173 -0.0974 39580TIP3 H175314 10.629 3.713 11.220 0.5155 -0.1070 0.9921 39580TIP3 H275315 10.692 3.821 11.305 0.3754 1.8676 -1.3254 39581TIP3 OH275316 11.802 4.820 0.064 -0.0457 0.5229 -0.4599 39581TIP3 H175317 11.877 4.761 0.059 0.3702 0.8807 0.9574 39581TIP3 H275318 11.761 4.814 -0.022 0.2923 -1.4118 -0.5457 39582TIP3 OH275319 2.591 4.153 8.460 0.0911 -0.0814 -0.0579 39582TIP3 H175320 2.604 4.075 8.406 -1.7244 -1.6286 1.5769 39582TIP3 H275321 2.665 4.153 8.521 0.3830 -0.2217 -0.4082 39583TIP3 OH275322 4.646 10.458 0.717 0.4419 0.6967 0.1711 39583TIP3 H175323 4.724 10.498 0.678 0.2281 0.1272 -0.9026 39583TIP3 H275324 4.616 10.521 0.782 0.1772 2.2568 -1.3940 39584TIP3 OH275325 1.135 3.455 10.651 -0.0576 -0.2874 -0.3068 39584TIP3 H175326 1.135 3.360 10.640 -0.6500 -0.2944 -0.2914 39584TIP3 H275327 1.065 3.487 10.594 -1.7719 -0.1447 1.7383 39585TIP3 OH275328 10.738 5.097 9.881 0.2164 -0.4089 0.2963 39585TIP3 H175329 10.774 5.110 9.969 2.4127 1.0530 -0.7259 39585TIP3 H275330 10.795 5.031 9.842 -0.0555 -0.2492 -0.3785 39586TIP3 OH275331 6.655 10.331 3.670 -0.2794 0.0099 -0.1035 39586TIP3 H175332 6.603 10.315 3.749 0.1979 -0.9781 0.0312 39586TIP3 H275333 6.591 10.336 3.599 -0.6406 -0.0585 0.2144 39587TIP3 OH275334 11.651 11.458 0.615 0.0817 0.4577 -0.6316 39587TIP3 H175335 11.571 11.412 0.591 0.3663 -0.4698 0.1281 39587TIP3 H275336 11.708 11.390 0.650 1.1096 1.1525 -0.9215 39588TIP3 OH275337 7.455 9.588 11.091 -0.2974 0.6651 0.5281 39588TIP3 H175338 7.394 9.528 11.047 -1.1533 1.0328 1.1771 39588TIP3 H275339 7.521 9.607 11.025 0.3388 -1.4596 0.4849 39589TIP3 OH275340 11.181 3.572 9.372 0.0932 -0.2125 0.2158 39589TIP3 H175341 11.138 3.609 9.448 1.2701 -1.6284 1.6481 39589TIP3 H275342 11.274 3.586 9.388 0.3622 -0.4996 -0.9963 39590TIP3 OH275343 11.040 11.605 1.072 0.0732 0.2853 -0.0627 39590TIP3 H175344 11.075 11.570 1.154 -0.1204 0.4175 0.0774 39590TIP3 H275345 11.118 11.633 1.023 0.1828 0.3178 0.1284 39591TIP3 OH275346 1.532 10.195 10.798 -0.1099 0.1844 -0.2708 39591TIP3 H175347 1.584 10.115 10.784 -1.4280 -0.6184 -0.7975 39591TIP3 H275348 1.580 10.244 10.864 0.0220 -1.7087 1.1051 39592TIP3 OH275349 7.337 8.448 11.198 0.0201 -0.5079 -0.2648 39592TIP3 H175350 7.371 8.419 11.114 1.7266 -1.5150 0.7259 39592TIP3 H275351 7.254 8.401 11.209 -0.4506 -0.0256 -1.5357 39593TIP3 OH275352 4.797 7.343 1.468 -0.1108 0.2368 0.2756 39593TIP3 H175353 4.790 7.404 1.542 0.8881 -1.1777 1.5853 39593TIP3 H275354 4.877 7.370 1.422 -0.0461 0.3222 0.4392 39594TIP3 OH275355 7.547 9.678 1.733 0.1312 -0.0715 -0.3291 39594TIP3 H175356 7.463 9.634 1.720 0.0778 0.3509 -1.4844 39594TIP3 H275357 7.573 9.708 1.646 1.2480 0.2348 0.0868 39595TIP3 OH275358 11.597 2.690 11.362 0.0360 -0.2412 -0.0460 39595TIP3 H175359 11.595 2.778 11.323 4.5598 -0.1937 -0.7939 39595TIP3 H275360 11.618 2.632 11.289 0.2445 -1.4495 0.9360 39596TIP3 OH275361 9.066 10.655 8.810 0.3605 0.4685 0.4148 39596TIP3 H175362 9.123 10.634 8.736 -0.4568 -0.9579 0.1445 39596TIP3 H275363 9.003 10.717 8.774 0.7129 0.7334 0.2514 39597TIP3 OH275364 0.127 8.620 10.457 0.1848 0.2497 0.7545 39597TIP3 H175365 0.071 8.559 10.505 0.1435 0.1242 0.5440 39597TIP3 H275366 0.087 8.706 10.474 1.0434 0.4020 2.2167 39598TIP3 OH275367 11.270 3.339 2.215 -0.8099 -0.8683 -0.4445 39598TIP3 H175368 11.365 3.335 2.225 -0.7864 -0.1548 -0.2947 39598TIP3 H275369 11.237 3.363 2.302 -1.0095 0.1954 -0.7901 39599TIP3 OH275370 9.673 8.739 11.558 0.4013 -0.6065 -0.2375 39599TIP3 H175371 9.597 8.797 11.562 0.7342 -0.2082 0.8243 39599TIP3 H275372 9.722 8.770 11.482 -1.3503 -2.0198 -2.0504 39600TIP3 OH275373 8.078 2.996 9.311 0.4786 -0.3230 0.5512 39600TIP3 H175374 8.113 3.028 9.394 -2.0539 -1.8384 2.3411 39600TIP3 H275375 8.024 2.920 9.335 0.3802 -1.4064 -2.6091 39601TIP3 OH275376 3.889 0.615 9.918 0.4613 -0.4023 -0.1905 39601TIP3 H175377 3.838 0.534 9.925 -2.6171 1.2339 -1.4810 39601TIP3 H275378 3.948 0.613 9.993 -1.0468 -2.8268 1.0807 39602TIP3 OH275379 7.964 8.405 11.998 0.0694 0.2116 0.0247 39602TIP3 H175380 7.925 8.424 12.083 0.7079 -1.2575 0.6622 39602TIP3 H275381 7.913 8.333 11.963 1.2293 -0.7165 0.1894 39603TIP3 OH275382 6.768 10.371 4.425 0.6922 0.7145 0.2389 39603TIP3 H175383 6.859 10.341 4.434 0.7725 1.1325 0.8688 39603TIP3 H275384 6.721 10.328 4.496 0.4224 0.6006 -0.0088 39604TIP3 OH275385 4.416 2.897 2.013 0.0938 -0.2336 0.0598 39604TIP3 H175386 4.326 2.929 2.001 0.5743 0.7057 -1.2243 39604TIP3 H275387 4.423 2.883 2.107 -1.8126 -1.6166 0.0705 39605TIP3 OH275388 4.160 1.107 10.922 -0.0186 -0.5922 -0.4664 39605TIP3 H175389 4.246 1.150 10.919 -0.3533 0.0789 -1.0785 39605TIP3 H275390 4.108 1.163 10.980 -0.2259 -0.6231 -0.6227 39606TIP3 OH275391 7.954 0.320 8.548 -0.4134 -0.1626 0.0177 39606TIP3 H175392 8.041 0.322 8.507 0.0166 -1.6015 0.8025 39606TIP3 H275393 7.927 0.229 8.542 -1.8318 0.2384 -0.0836 39607TIP3 OH275394 11.192 3.592 2.084 0.1107 0.2614 -0.4435 39607TIP3 H175395 11.223 3.509 2.121 -2.7500 0.5631 3.1973 39607TIP3 H275396 11.123 3.566 2.023 0.9258 -0.0448 -1.2660 39608TIP3 OH275397 5.867 1.807 4.372 0.3413 -0.6938 -0.3337 39608TIP3 H175398 5.782 1.822 4.412 0.3394 -2.0585 0.2369 39608TIP3 H275399 5.922 1.879 4.404 -0.5390 0.0964 -0.5685 39609TIP3 OH275400 11.009 10.995 2.773 -0.7025 0.0252 -0.2163 39609TIP3 H175401 10.940 10.929 2.786 -0.0131 -1.1040 -1.9426 39609TIP3 H275402 10.995 11.026 2.683 0.9745 -0.1770 -0.5795 39610TIP3 OH275403 7.601 0.364 4.070 -0.4648 -0.7174 -0.2083 39610TIP3 H175404 7.568 0.274 4.063 -0.2341 -0.7607 -0.7785 39610TIP3 H275405 7.577 0.391 4.159 -1.0973 -1.1172 -0.2496 39611TIP3 OH275406 8.128 6.086 2.008 0.2128 0.7521 0.0934 39611TIP3 H175407 8.150 6.178 2.026 1.6054 0.1854 1.6113 39611TIP3 H275408 8.209 6.048 1.974 -0.0095 -0.1571 0.5465 39612TIP3 OH275409 8.579 9.221 12.579 0.3448 0.0287 0.1834 39612TIP3 H175410 8.627 9.243 12.660 -0.0232 -0.0334 0.4204 39612TIP3 H275411 8.646 9.221 12.511 0.7052 -0.1825 0.5345 39613TIP3 OH275412 5.768 8.108 10.615 0.4329 0.8347 0.2862 39613TIP3 H175413 5.750 8.066 10.531 1.0781 1.9944 -0.4514 39613TIP3 H275414 5.775 8.201 10.595 0.3230 1.1747 1.6795 39614TIP3 OH275415 5.740 8.812 1.524 0.2324 0.6875 -0.4323 39614TIP3 H175416 5.686 8.739 1.555 1.2326 -0.1532 -0.6426 39614TIP3 H275417 5.780 8.847 1.604 0.0737 0.7479 -0.3788 39615TIP3 OH275418 2.426 4.076 10.149 0.0662 -0.0150 -0.3820 39615TIP3 H175419 2.465 4.007 10.203 -1.0300 1.1617 2.0909 39615TIP3 H275420 2.482 4.153 10.165 -0.7682 0.5682 -0.2279 39616TIP3 OH275421 2.911 10.422 4.642 -0.4424 0.1440 -0.2151 39616TIP3 H175422 2.934 10.515 4.633 0.4596 -0.1161 -0.6968 39616TIP3 H275423 2.881 10.415 4.733 2.1399 0.3933 0.7513 39617TIP3 OH275424 10.841 1.543 1.062 0.1970 0.1012 0.5919 39617TIP3 H175425 10.878 1.617 1.015 2.5217 -0.2049 1.7739 39617TIP3 H275426 10.865 1.467 1.009 -1.6237 0.1056 -0.2893 39618TIP3 OH275427 5.565 8.285 1.272 -0.1079 0.6354 0.5712 39618TIP3 H175428 5.473 8.310 1.263 0.0199 0.8960 -0.0700 39618TIP3 H275429 5.611 8.337 1.205 0.3579 -0.3057 0.1387 39619TIP3 OH275430 6.888 6.829 10.415 0.3408 0.0900 0.5768 39619TIP3 H175431 6.896 6.885 10.337 0.4121 -0.7553 -0.0450 39619TIP3 H275432 6.809 6.860 10.459 -0.5904 -0.4084 -0.6812 39620TIP3 OH275433 2.411 2.632 10.879 0.6734 0.0956 0.1906 39620TIP3 H175434 2.395 2.656 10.788 -0.2465 -0.8293 0.0971 39620TIP3 H275435 2.472 2.698 10.911 3.8426 -1.4547 -2.0934 39621TIP3 OH275436 1.462 11.031 1.785 0.2773 -0.6423 0.2488 39621TIP3 H175437 1.498 10.962 1.729 0.6285 -1.4872 1.4712 39621TIP3 H275438 1.493 11.009 1.873 0.3725 1.0723 0.6796 39622TIP3 OH275439 11.052 11.347 9.655 0.2572 -0.1588 0.0345 39622TIP3 H175440 11.146 11.361 9.657 0.4665 -0.2653 -3.3202 39622TIP3 H275441 11.041 11.255 9.629 -0.6409 0.5120 -2.2042 39623TIP3 OH275442 4.610 2.961 1.174 0.6883 -0.0571 0.3745 39623TIP3 H175443 4.562 3.032 1.131 0.8350 0.1369 0.5308 39623TIP3 H275444 4.605 2.888 1.112 -0.1056 -0.1487 0.5453 39624TIP3 OH275445 1.677 11.697 0.795 -0.5282 -0.2448 -0.3795 39624TIP3 H175446 1.702 11.704 0.703 1.8299 -0.2990 0.2092 39624TIP3 H275447 1.676 11.603 0.813 0.4101 -0.1888 -0.0078 39625TIP3 OH275448 5.279 5.434 8.244 0.5469 0.0488 -0.6789 39625TIP3 H175449 5.360 5.402 8.284 -0.1793 -0.7946 0.1509 39625TIP3 H275450 5.285 5.405 8.153 1.3564 0.3550 -0.7366 39626TIP3 OH275451 0.434 2.167 0.829 -0.0394 0.4476 0.0481 39626TIP3 H175452 0.519 2.135 0.800 0.5962 0.2990 1.9730 39626TIP3 H275453 0.393 2.092 0.872 -0.6870 0.8208 0.0894 39627TIP3 OH275454 1.393 1.127 2.842 -0.4521 -0.1737 0.0586 39627TIP3 H175455 1.347 1.163 2.767 -0.2620 -2.4916 -1.2598 39627TIP3 H275456 1.326 1.117 2.909 -1.1845 -0.4217 -0.6949 39628TIP3 OH275457 5.714 11.491 1.515 -0.1916 0.1063 0.4604 39628TIP3 H175458 5.619 11.502 1.507 0.0393 2.5665 0.5059 39628TIP3 H275459 5.750 11.573 1.484 2.0660 -1.4761 -1.4247 39629TIP3 OH275460 7.101 0.976 11.375 0.2364 -0.1421 0.3346 39629TIP3 H175461 7.195 0.965 11.389 0.1881 -0.6613 0.2924 39629TIP3 H275462 7.091 1.065 11.343 0.7485 -0.1912 0.0286 39630TIP3 OH275463 6.560 2.557 12.140 -0.1522 0.3749 -0.1913 39630TIP3 H175464 6.644 2.559 12.095 0.6487 -0.9584 1.1385 39630TIP3 H275465 6.581 2.583 12.230 -0.9726 -0.8278 0.3790 39631TIP3 OH275466 5.047 11.088 3.224 -0.2425 -0.5876 -0.0083 39631TIP3 H175467 5.115 11.056 3.166 -0.1199 0.2663 -0.3533 39631TIP3 H275468 5.025 11.175 3.190 -0.6593 -0.3607 0.8021 39632TIP3 OH275469 5.334 9.406 3.022 -1.0005 0.0494 0.3895 39632TIP3 H175470 5.334 9.368 2.934 -0.5309 0.1212 0.3595 39632TIP3 H275471 5.275 9.482 3.015 -0.6927 0.2608 0.0455 39633TIP3 OH275472 5.318 6.163 9.138 -0.5483 -0.1902 0.3353 39633TIP3 H175473 5.309 6.234 9.203 -0.9658 0.9632 -0.9356 39633TIP3 H275474 5.270 6.195 9.062 1.3757 -0.7436 -1.1821 39634TIP3 OH275475 3.605 0.888 12.300 -0.2229 0.0913 -0.3054 39634TIP3 H175476 3.519 0.913 12.333 -0.0153 0.1643 0.1909 39634TIP3 H275477 3.618 0.798 12.331 0.2548 0.3947 0.3820 39635TIP3 OH275478 7.987 6.823 4.393 0.0575 0.2413 -0.4933 39635TIP3 H175479 7.995 6.830 4.489 -1.9502 -1.2508 -0.1585 39635TIP3 H275480 7.897 6.847 4.374 -0.4622 -2.2164 -1.6276 39636TIP3 OH275481 9.333 2.594 11.727 -0.2820 0.2828 0.1217 39636TIP3 H175482 9.405 2.543 11.690 -0.4394 -0.2337 0.5214 39636TIP3 H275483 9.278 2.529 11.771 -0.1589 0.8589 1.1639 39637TIP3 OH275484 2.943 4.766 2.633 0.1168 -0.4523 0.5690 39637TIP3 H175485 2.888 4.828 2.681 0.9483 -0.1110 1.0996 39637TIP3 H275486 2.990 4.821 2.570 -0.0460 -0.7213 0.2133 39638TIP3 OH275487 9.415 9.203 9.064 -0.1035 0.3237 -0.3899 39638TIP3 H175488 9.463 9.233 9.141 0.0868 2.0055 -1.1134 39638TIP3 H275489 9.323 9.219 9.085 -0.3329 -1.8370 0.5424 39639TIP3 OH275490 11.593 7.583 9.526 0.4058 -0.2448 0.2472 39639TIP3 H175491 11.499 7.575 9.511 0.6801 -0.8447 -1.3775 39639TIP3 H275492 11.600 7.629 9.609 -1.3199 1.3472 -0.4130 39640TIP3 OH275493 2.502 11.109 10.618 0.6757 0.2734 -0.0484 39640TIP3 H175494 2.526 11.168 10.546 1.9734 3.4174 2.6607 39640TIP3 H275495 2.586 11.084 10.657 0.0018 -0.3977 1.0246 39641TIP3 OH275496 2.072 1.344 11.596 -0.3682 0.1701 0.4994 39641TIP3 H175497 2.106 1.255 11.610 -0.3389 0.2806 1.1994 39641TIP3 H275498 2.059 1.378 11.685 0.3404 1.1385 0.2498 39642TIP3 OH275499 0.493 1.296 0.849 -0.3721 0.4924 -0.3615 39642TIP3 H175500 0.469 1.204 0.837 -0.1100 0.3450 0.2123 39642TIP3 H275501 0.441 1.324 0.925 -0.0195 0.6547 -0.1779 39643TIP3 OH275502 11.525 0.645 12.464 -0.3218 0.0084 -0.3475 39643TIP3 H175503 11.545 0.694 12.384 1.8846 -1.9490 -1.1279 39643TIP3 H275504 11.567 0.694 12.534 0.2372 0.2317 -0.8333 39644TIP3 OH275505 0.140 5.581 12.790 -0.3589 0.4553 0.3360 39644TIP3 H175506 0.177 5.539 12.867 -0.9990 -1.3875 -0.3160 39644TIP3 H275507 0.216 5.600 12.735 -0.1493 -1.5801 -0.1610 39645TIP3 OH275508 1.126 5.412 10.780 0.1119 -0.6540 0.4630 39645TIP3 H175509 1.199 5.353 10.761 1.0405 -0.0593 1.9427 39645TIP3 H275510 1.107 5.398 10.873 -1.9342 -1.0544 0.0223 39646TIP3 OH275511 7.381 0.713 9.063 -0.2451 -0.3488 -0.6683 39646TIP3 H175512 7.347 0.794 9.102 1.7160 0.0208 0.4331 39646TIP3 H275513 7.306 0.654 9.061 -1.2856 0.8666 0.2863 39647TIP3 OH275514 0.635 8.060 11.837 0.4339 0.5454 -0.6165 39647TIP3 H175515 0.708 8.034 11.781 -0.3175 0.0584 -1.3782 39647TIP3 H275516 0.565 8.084 11.777 -1.0202 -1.7082 0.0607 39648TIP3 OH275517 7.674 10.549 1.364 0.2262 -0.3465 0.0056 39648TIP3 H175518 7.634 10.479 1.311 -0.0991 0.9415 -1.5467 39648TIP3 H275519 7.767 10.542 1.347 -0.0188 1.3849 -2.6050 39649TIP3 OH275520 3.351 3.807 12.184 -0.1668 -0.4204 0.4483 39649TIP3 H175521 3.343 3.896 12.216 -0.7122 -0.4961 0.5261 39649TIP3 H275522 3.261 3.776 12.173 0.0144 -1.0297 0.6210 39650TIP3 OH275523 5.043 2.120 2.207 -0.0665 -0.1129 0.0014 39650TIP3 H175524 5.056 2.199 2.155 0.2091 -0.0072 0.2269 39650TIP3 H275525 5.006 2.151 2.289 0.7665 -0.1264 0.3960 39651TIP3 OH275526 1.046 3.153 2.023 -0.0078 0.1659 0.2591 39651TIP3 H175527 1.007 3.177 2.107 1.1711 0.2584 0.7954 39651TIP3 H275528 1.124 3.103 2.046 0.6596 0.7018 -0.7538 39652TIP3 OH275529 3.870 9.979 11.698 0.9242 0.5537 0.0152 39652TIP3 H175530 3.941 9.921 11.727 0.4848 -0.3192 -0.6224 39652TIP3 H275531 3.790 9.931 11.716 0.6163 -0.2345 -2.8910 39653TIP3 OH275532 1.735 10.032 2.017 0.0556 -0.6869 -0.2931 39653TIP3 H175533 1.757 10.051 2.108 -0.8331 1.0142 -0.3895 39653TIP3 H275534 1.735 9.937 2.012 2.9755 -0.8310 0.7438 39654TIP3 OH275535 6.225 8.301 10.577 -0.3422 -0.1010 0.2319 39654TIP3 H175536 6.156 8.317 10.642 -0.1192 -1.1676 0.7538 39654TIP3 H275537 6.228 8.381 10.524 -1.5239 0.2072 0.6198 39655TIP3 OH275538 2.357 6.157 11.209 0.1450 -0.2927 0.1666 39655TIP3 H175539 2.301 6.104 11.152 0.2797 0.1443 -0.3857 39655TIP3 H275540 2.441 6.160 11.163 -0.1461 1.2258 -0.3247 39656TIP3 OH275541 8.749 9.034 2.418 0.3841 0.6417 0.6103 39656TIP3 H175542 8.778 8.958 2.367 -0.9676 -0.3337 1.2402 39656TIP3 H275543 8.657 9.015 2.439 -0.0733 2.5887 0.5412 39657TIP3 OH275544 1.425 2.962 1.275 -0.3172 -0.1242 -0.6728 39657TIP3 H175545 1.336 2.988 1.248 -1.0086 -1.2490 0.3951 39657TIP3 H275546 1.449 3.026 1.341 0.2530 0.9900 -1.9070 39658TIP3 OH275547 7.745 9.289 2.222 -0.3971 0.1390 0.0201 39658TIP3 H175548 7.818 9.233 2.245 -0.1455 0.4221 -0.0761 39658TIP3 H275549 7.690 9.236 2.164 0.8838 0.6393 -1.7393 39659TIP3 OH275550 6.009 7.821 0.079 -0.4084 -0.3915 0.1718 39659TIP3 H175551 6.060 7.894 0.116 0.4698 -0.5304 -0.7142 39659TIP3 H275552 6.007 7.755 0.148 -1.6797 0.6608 1.1967 39660TIP3 OH275553 10.838 0.797 2.009 -0.1132 0.2671 0.5183 39660TIP3 H175554 10.817 0.710 2.042 -0.4621 0.9917 2.3392 39660TIP3 H275555 10.771 0.854 2.047 -1.4148 1.0468 -2.6022 39661TIP3 OH275556 3.212 7.376 11.510 -0.3670 -0.4389 0.4877 39661TIP3 H175557 3.261 7.301 11.477 1.0126 0.4718 0.3425 39661TIP3 H275558 3.180 7.420 11.431 0.5054 0.1768 0.4590 39662TIP3 OH275559 9.736 5.399 10.631 -0.6930 -0.5106 0.0450 39662TIP3 H175560 9.757 5.318 10.677 0.0585 -1.0902 -1.2570 39662TIP3 H275561 9.656 5.378 10.582 -0.5851 -0.4200 -0.1706 39663TIP3 OH275562 2.264 1.678 3.353 0.3372 0.7475 0.4890 39663TIP3 H175563 2.287 1.625 3.430 2.6186 0.8197 -0.0763 39663TIP3 H275564 2.258 1.767 3.386 -0.9378 0.5209 0.9549 39664TIP3 OH275565 1.652 5.346 2.278 0.0642 -0.1043 0.0436 39664TIP3 H175566 1.633 5.288 2.204 -1.1159 -0.9512 0.9828 39664TIP3 H275567 1.718 5.298 2.329 0.2343 0.0843 0.0015 39665TIP3 OH275568 9.095 2.189 0.161 -0.1530 -0.1990 0.2358 39665TIP3 H175569 9.155 2.158 0.228 0.9203 0.6160 -0.3161 39665TIP3 H275570 9.023 2.228 0.209 1.1473 1.4179 0.9525 39666TIP3 OH275571 11.467 1.778 3.682 0.3544 -0.4499 -0.2670 39666TIP3 H175572 11.421 1.695 3.696 -1.3078 0.3429 -0.8704 39666TIP3 H275573 11.550 1.766 3.729 -0.2135 -2.1177 0.4165 39667TIP3 OH275574 7.803 4.010 9.446 -0.4796 0.1455 0.5738 39667TIP3 H175575 7.809 3.927 9.493 1.2245 -0.8852 -1.2994 39667TIP3 H275576 7.886 4.055 9.464 -0.4671 0.4395 -0.1604 39668TIP3 OH275577 2.146 3.367 2.738 -0.7963 0.6622 0.0923 39668TIP3 H175578 2.077 3.385 2.675 0.3616 2.0565 -0.8499 39668TIP3 H275579 2.134 3.276 2.763 -1.5925 0.2274 -1.7794 39669TIP3 OH275580 11.554 9.833 7.693 0.4394 0.3195 -0.0008 39669TIP3 H175581 11.553 9.767 7.624 0.6407 1.9375 -1.6003 39669TIP3 H275582 11.624 9.893 7.669 0.9734 0.5773 1.9929 39670TIP3 OH275583 4.812 5.330 2.644 -0.1100 0.6540 0.6808 39670TIP3 H175584 4.816 5.262 2.576 1.3706 0.2345 1.1434 39670TIP3 H275585 4.730 5.313 2.690 -1.7400 1.6560 -1.6597 39671TIP3 OH275586 4.758 1.795 3.218 0.6942 -0.3208 -0.1229 39671TIP3 H175587 4.747 1.876 3.267 2.5139 1.1003 -1.8960 39671TIP3 H275588 4.719 1.814 3.132 0.2500 -1.6877 -0.2441 39672TIP3 OH275589 9.734 0.238 9.481 -0.3000 -0.1655 0.1863 39672TIP3 H175590 9.729 0.211 9.389 -0.5257 -0.8280 0.3892 39672TIP3 H275591 9.688 0.169 9.529 -0.0711 0.1092 0.8136 39673TIP3 OH275592 9.273 7.464 10.428 -0.5313 -0.0852 -0.1842 39673TIP3 H175593 9.239 7.418 10.352 -0.9356 0.5117 -0.3756 39673TIP3 H275594 9.365 7.478 10.409 -0.8129 0.8031 -0.9512 39674TIP3 OH275595 10.834 1.916 2.076 -0.1009 -0.4107 -0.0733 39674TIP3 H175596 10.786 1.981 2.025 1.2906 1.3085 0.6932 39674TIP3 H275597 10.766 1.871 2.127 -1.1389 0.1443 -0.9189 39675TIP3 OH275598 9.752 5.923 12.876 -0.4094 -0.3301 -0.2270 39675TIP3 H175599 9.748 5.875 12.793 1.9092 -1.0058 -0.0084 39675TIP3 H275600 9.767 6.014 12.851 1.3289 -0.6837 -0.5816 39676TIP3 OH275601 6.084 7.592 10.118 -0.2338 -0.4458 -0.5975 39676TIP3 H175602 6.010 7.540 10.150 -0.1744 -0.2333 -0.1048 39676TIP3 H275603 6.053 7.682 10.120 0.3470 -0.2434 0.5545 39677TIP3 OH275604 2.805 2.257 0.300 0.0304 -0.0247 0.2611 39677TIP3 H175605 2.889 2.256 0.346 0.0652 -1.5149 0.2236 39677TIP3 H275606 2.827 2.280 0.210 0.3204 0.1253 0.3690 39678TIP3 OH275607 4.763 0.938 11.948 0.0080 -0.5238 0.2754 39678TIP3 H175608 4.744 0.851 11.982 1.8798 -0.9242 0.3941 39678TIP3 H275609 4.814 0.923 11.869 0.1220 0.4516 0.1459 39679TIP3 OH275610 2.584 4.823 2.824 0.4904 -0.4323 0.1941 39679TIP3 H175611 2.538 4.894 2.867 1.5002 -0.3487 1.1893 39679TIP3 H275612 2.575 4.748 2.884 0.5370 -0.7757 -0.2202 39680TIP3 OH275613 7.396 0.913 11.711 -0.3453 0.4029 -1.0774 39680TIP3 H175614 7.480 0.904 11.757 -0.9579 0.9524 0.1966 39680TIP3 H275615 7.385 0.830 11.665 0.5906 0.0697 -0.7337 39681TIP3 OH275616 0.944 1.936 0.995 -0.3612 -0.3113 -0.1830 39681TIP3 H175617 0.985 1.852 1.012 0.9272 0.4230 0.4703 39681TIP3 H275618 0.995 1.999 1.047 -0.7787 0.9905 -1.2911 39682TIP3 OH275619 7.363 3.990 3.576 -0.6975 0.1151 0.0939 39682TIP3 H175620 7.362 4.073 3.528 -0.0969 -0.5155 -1.0464 39682TIP3 H275621 7.381 4.015 3.666 2.2365 1.0843 -0.6477 39683TIP3 OH275622 6.756 8.833 9.276 0.7801 -0.0189 -0.0061 39683TIP3 H175623 6.760 8.923 9.309 0.6538 0.3403 -0.9291 39683TIP3 H275624 6.781 8.840 9.184 -0.7115 -0.7075 -0.4874 39684TIP3 OH275625 1.091 11.406 2.691 -0.5811 0.1447 -0.4414 39684TIP3 H175626 1.124 11.496 2.695 1.3198 -0.5057 -0.4877 39684TIP3 H275627 1.115 11.375 2.604 0.1486 -0.8789 0.1003 39685TIP3 OH275628 5.264 4.595 8.562 0.1753 -0.0022 0.2694 39685TIP3 H175629 5.255 4.580 8.468 0.7299 2.3107 -0.2001 39685TIP3 H275630 5.212 4.674 8.579 -0.9482 -1.0597 2.1622 39686TIP3 OH275631 8.642 7.025 2.361 0.2427 0.1940 0.6263 39686TIP3 H175632 8.724 6.983 2.385 0.1762 -0.3374 -0.0325 39686TIP3 H275633 8.651 7.116 2.391 1.6580 0.5457 -0.7290 39687TIP3 OH275634 4.389 3.217 8.629 0.1417 0.0134 -0.1964 39687TIP3 H175635 4.342 3.210 8.546 1.6373 -3.3688 -0.9069 39687TIP3 H275636 4.480 3.201 8.608 0.6911 -0.1478 1.9899 39688TIP3 OH275637 10.284 11.060 10.353 -0.3606 -0.2124 -0.1310 39688TIP3 H175638 10.354 10.998 10.373 -1.8437 -2.5828 -1.8191 39688TIP3 H275639 10.276 11.058 10.258 -3.0774 -0.4643 0.0344 39689TIP3 OH275640 8.922 3.759 9.317 0.6222 0.1964 0.4568 39689TIP3 H175641 8.841 3.807 9.296 1.3886 1.3977 0.1374 39689TIP3 H275642 8.963 3.810 9.386 1.5954 0.1582 -0.0729 39690TIP3 OH275643 7.454 2.449 1.265 0.5346 -0.8514 0.1801 39690TIP3 H175644 7.416 2.501 1.194 1.8975 -0.1471 -0.0659 39690TIP3 H275645 7.459 2.509 1.339 0.0657 -1.2895 0.5745 39691TIP3 OH275646 11.454 7.732 12.469 0.0558 0.3742 0.2467 39691TIP3 H175647 11.493 7.817 12.484 -0.2399 0.8520 -1.4588 39691TIP3 H275648 11.362 7.750 12.449 0.1923 -0.2274 -1.0589 39692TIP3 OH275649 4.477 11.544 9.131 -0.1811 0.6338 0.1105 39692TIP3 H175650 4.512 11.566 9.218 0.5282 -0.2795 0.0750 39692TIP3 H275651 4.539 11.584 9.070 -0.9520 1.7030 0.0017 39693TIP3 OH275652 6.147 2.602 4.852 0.3015 -0.0669 -0.2740 39693TIP3 H175653 6.092 2.549 4.911 -1.0797 0.6352 -0.8802 39693TIP3 H275654 6.153 2.687 4.896 -0.0319 0.1982 -0.7336 39694TIP3 OH275655 2.634 6.522 0.791 -0.3944 0.3663 -0.4697 39694TIP3 H175656 2.614 6.441 0.745 0.2827 -0.7241 1.0570 39694TIP3 H275657 2.555 6.539 0.844 0.0052 -0.1127 0.2986 39695TIP3 OH275658 6.764 8.167 2.508 0.0694 0.3590 -0.4629 39695TIP3 H175659 6.683 8.191 2.553 0.0540 -0.6104 0.0435 39695TIP3 H275660 6.741 8.091 2.455 -0.3072 2.3546 -3.4000 39696TIP3 OH275661 9.422 5.278 0.314 0.1787 0.1312 -0.0001 39696TIP3 H175662 9.511 5.244 0.309 0.6502 1.4360 -1.0743 39696TIP3 H275663 9.428 5.367 0.279 -1.7025 -0.0385 -0.8861 39697TIP3 OH275664 11.249 11.368 9.167 -0.3299 -0.0516 0.2337 39697TIP3 H175665 11.269 11.375 9.260 1.6964 -0.3041 -0.1334 39697TIP3 H275666 11.163 11.326 9.164 -1.0116 1.1037 1.9868 39698TIP3 OH275667 8.293 0.126 9.878 -0.2148 0.3641 0.0754 39698TIP3 H175668 8.237 0.202 9.864 0.9623 1.7002 2.0000 39698TIP3 H275669 8.382 0.159 9.868 0.3314 -0.7087 1.0222 39699TIP3 OH275670 0.433 11.597 4.359 -0.8963 -0.0886 0.0899 39699TIP3 H175671 0.449 11.685 4.324 0.8084 0.0661 1.1180 39699TIP3 H275672 0.501 11.585 4.426 -1.1277 -2.1655 0.0287 39700TIP3 OH275673 6.580 5.211 12.664 0.3019 -0.1224 0.7616 39700TIP3 H175674 6.629 5.213 12.581 -2.2316 -0.0257 -0.8231 39700TIP3 H275675 6.613 5.133 12.709 2.1327 0.1233 -0.0334 39701TIP3 OH275676 10.600 4.353 4.311 -0.4503 -0.1835 -0.5344 39701TIP3 H175677 10.521 4.406 4.300 0.1818 0.7199 -0.8046 39701TIP3 H275678 10.625 4.328 4.222 -1.3482 -1.8887 -0.3622 39702TIP3 OH275679 1.536 0.360 3.293 -0.3453 -0.2767 0.0733 39702TIP3 H175680 1.488 0.308 3.228 -0.0572 1.1134 -1.3181 39702TIP3 H275681 1.621 0.317 3.299 -0.3295 -0.3570 -0.5774 39703TIP3 OH275682 7.161 8.171 3.595 0.0038 0.4126 -0.1285 39703TIP3 H175683 7.079 8.132 3.567 -0.5133 -0.2592 2.1249 39703TIP3 H275684 7.137 8.256 3.632 0.6518 1.2516 -1.5494 39704TIP3 OH275685 7.068 1.154 9.329 0.9421 0.3885 0.2776 39704TIP3 H175686 6.973 1.168 9.334 0.7006 -0.5514 -1.0770 39704TIP3 H275687 7.092 1.119 9.415 0.4798 2.6577 1.4229 39705TIP3 OH275688 1.666 9.993 1.155 -0.0766 0.2307 0.8261 39705TIP3 H175689 1.736 9.940 1.115 -0.4063 -0.9229 1.7207 39705TIP3 H275690 1.706 10.078 1.170 0.5586 0.1770 -0.4142 39706TIP3 OH275691 10.443 11.171 1.909 1.1217 -0.4708 0.4229 39706TIP3 H175692 10.377 11.233 1.939 1.0701 0.0534 -0.7121 39706TIP3 H275693 10.450 11.107 1.979 1.6277 1.1497 1.9230 39707TIP3 OH275694 0.588 8.628 10.329 -0.4561 -0.3683 -0.1491 39707TIP3 H175695 0.525 8.700 10.324 -1.6390 -1.4376 -1.2889 39707TIP3 H275696 0.661 8.663 10.381 -1.5261 1.2404 0.3277 39708TIP3 OH275697 10.328 0.666 8.690 0.0440 0.2927 -0.1065 39708TIP3 H175698 10.249 0.623 8.722 0.3819 -1.6471 -1.6915 39708TIP3 H275699 10.365 0.605 8.627 1.7320 2.0333 -0.9173 39709TIP3 OH275700 4.459 8.864 0.103 0.0015 -0.0285 0.4422 39709TIP3 H175701 4.493 8.774 0.097 3.8737 1.1007 2.3012 39709TIP3 H275702 4.424 8.870 0.191 0.9107 0.5941 0.7709 39710TIP3 OH275703 4.480 0.973 11.223 -0.2808 0.3197 0.3391 39710TIP3 H175704 4.388 0.991 11.201 -0.4085 0.0547 0.6523 39710TIP3 H275705 4.492 0.880 11.202 0.4565 0.7830 -1.5530 39711TIP3 OH275706 10.922 1.800 8.363 0.8772 -0.5157 0.0319 39711TIP3 H175707 10.955 1.890 8.359 -2.1872 0.6946 -1.8820 39711TIP3 H275708 10.923 1.770 8.272 -0.3908 -1.4986 0.3108 39712TIP3 OH275709 7.287 4.795 8.258 -0.2199 -0.0043 -0.6214 39712TIP3 H175710 7.379 4.816 8.240 -0.4616 1.8625 0.2147 39712TIP3 H275711 7.266 4.842 8.338 -1.9635 -0.2741 -0.8803 39713TIP3 OH275712 10.390 6.284 11.710 -0.3242 0.4663 0.0014 39713TIP3 H175713 10.325 6.314 11.647 -0.2614 -1.9988 -1.3629 39713TIP3 H275714 10.461 6.249 11.657 0.2730 -0.6270 1.4454 39714TIP3 OH275715 4.508 7.644 2.908 -0.3727 -0.0664 -0.1978 39714TIP3 H175716 4.461 7.613 2.831 -0.4720 0.5145 -0.3801 39714TIP3 H275717 4.535 7.733 2.885 0.9756 -0.4428 -0.1720 39715TIP3 OH275718 7.926 1.392 1.044 -0.3277 -0.2403 -0.5592 39715TIP3 H175719 7.897 1.449 0.973 0.4363 -1.2190 -1.7198 39715TIP3 H275720 7.921 1.304 1.006 -1.7737 -1.0062 1.2744 39716TIP3 OH275721 1.767 0.050 11.632 0.1143 -0.1398 0.5321 39716TIP3 H175722 1.718 -0.032 11.633 1.2846 -0.8986 2.8075 39716TIP3 H275723 1.703 0.117 11.655 -0.5682 -0.5965 -0.0088 39717TIP3 OH275724 2.308 9.410 11.866 -0.5388 -0.1799 -0.7722 39717TIP3 H175725 2.329 9.322 11.898 1.5167 -0.7403 -3.3575 39717TIP3 H275726 2.218 9.404 11.836 -1.2524 -0.6494 1.2969 39718TIP3 OH275727 4.991 10.720 1.724 -0.1032 0.2474 -0.2775 39718TIP3 H175728 5.035 10.684 1.801 -1.2217 0.3228 0.4228 39718TIP3 H275729 5.033 10.805 1.709 -0.3410 0.5349 0.6697 39719TIP3 OH275730 8.788 5.492 2.008 -0.0435 0.0948 0.1798 39719TIP3 H175731 8.696 5.467 2.014 -0.9485 2.9983 -0.1653 39719TIP3 H275732 8.834 5.409 1.993 -2.6683 -1.3523 -0.5295 39720TIP3 OH275733 11.284 8.684 10.557 -0.2104 -0.6518 -0.4984 39720TIP3 H175734 11.287 8.592 10.583 2.8996 0.1647 2.9352 39720TIP3 H275735 11.206 8.719 10.600 0.2599 -1.1406 0.8181 39721TIP3 OH275736 7.715 3.913 3.640 -0.2898 -0.2176 0.1383 39721TIP3 H175737 7.679 3.825 3.649 -0.4270 -0.3082 -1.1803 39721TIP3 H275738 7.674 3.948 3.561 1.6264 0.0890 -0.7683 39722TIP3 OH275739 3.268 7.072 3.845 0.4859 0.1410 0.4372 39722TIP3 H175740 3.304 7.015 3.777 -0.2495 0.6802 -0.4250 39722TIP3 H275741 3.227 7.143 3.797 -2.5454 -0.8930 1.2844 39723TIP3 OH275742 8.323 3.201 0.156 -0.5844 0.0458 0.0948 39723TIP3 H175743 8.375 3.281 0.167 -1.9916 1.2934 -1.7118 39723TIP3 H275744 8.387 3.130 0.160 0.6968 1.2037 1.9578 39724TIP3 OH275745 6.311 6.347 11.090 -0.1361 -0.6717 0.2540 39724TIP3 H175746 6.290 6.259 11.059 0.4166 -1.2371 1.4178 39724TIP3 H275747 6.336 6.335 11.182 -0.7584 0.8016 0.6470 39725TIP3 OH275748 1.929 3.110 10.066 0.0474 0.3454 -0.2140 39725TIP3 H175749 1.981 3.039 10.101 -0.6068 -0.6590 -1.2014 39725TIP3 H275750 1.963 3.124 9.978 -1.0617 -0.0470 -0.7203 39726TIP3 OH275751 3.137 0.308 12.258 -0.8413 -0.3532 -0.3631 39726TIP3 H175752 3.173 0.247 12.194 -3.7466 -1.6913 -0.8804 39726TIP3 H275753 3.064 0.351 12.214 -0.0694 2.1941 0.6225 39727TIP3 OH275754 2.207 7.789 10.634 0.1296 -0.3976 0.4324 39727TIP3 H175755 2.171 7.827 10.715 2.5627 -0.3336 1.5848 39727TIP3 H275756 2.289 7.837 10.620 0.0709 -0.8449 -1.7579 39728TIP3 OH275757 5.373 11.380 11.632 -0.4160 0.2588 -0.3432 39728TIP3 H175758 5.336 11.387 11.544 2.2901 2.5960 -1.4269 39728TIP3 H275759 5.360 11.467 11.670 -0.8256 -0.4919 1.3320 39729TIP3 OH275760 9.918 3.475 12.122 -0.6872 0.1555 -0.4792 39729TIP3 H175761 9.875 3.393 12.145 -0.5625 0.3768 0.5759 39729TIP3 H275762 9.847 3.539 12.115 -0.6055 0.4169 0.8066 39730TIP3 OH275763 0.178 3.426 1.573 0.7527 0.2859 -0.3989 39730TIP3 H175764 0.240 3.470 1.631 1.2422 -0.9838 0.0661 39730TIP3 H275765 0.224 3.419 1.489 0.9305 0.0624 -0.2828 39731TIP3 OH275766 7.867 7.709 2.152 0.1048 0.3792 -0.1458 39731TIP3 H175767 7.837 7.787 2.105 1.9662 0.3761 -1.4000 39731TIP3 H275768 7.888 7.741 2.240 -2.2992 0.5980 0.4280 39732TIP3 OH275769 3.929 3.598 1.931 0.3407 -0.4791 -0.5023 39732TIP3 H175770 3.921 3.503 1.943 1.6457 -0.6504 -0.8298 39732TIP3 H275771 3.858 3.635 1.985 1.3232 -1.5373 1.6525 39733TIP3 OH275772 11.283 8.019 10.182 -0.2892 -0.5899 0.8771 39733TIP3 H175773 11.241 8.105 10.174 1.2132 0.2800 1.8382 39733TIP3 H275774 11.330 8.023 10.266 0.5746 -2.0155 0.5015 39734TIP3 OH275775 0.532 10.777 1.136 -0.3583 -0.5735 0.0739 39734TIP3 H175776 0.599 10.755 1.072 -0.4918 -0.2864 -0.1663 39734TIP3 H275777 0.458 10.809 1.084 -0.0492 0.7485 0.4208 39735TIP3 OH275778 5.302 10.152 9.268 0.0681 0.0967 0.4310 39735TIP3 H175779 5.343 10.206 9.335 -0.2880 -0.2960 0.9758 39735TIP3 H275780 5.210 10.147 9.294 -0.4523 1.3544 -1.0283 39736TIP3 OH275781 6.014 6.162 10.083 -0.3039 -0.1119 -0.2799 39736TIP3 H175782 5.933 6.112 10.086 0.3271 -1.1186 1.0944 39736TIP3 H275783 6.010 6.209 9.999 -2.4878 0.2283 -0.0471 39737TIP3 OH275784 11.437 4.730 1.706 0.1638 -0.0826 -0.3443 39737TIP3 H175785 11.471 4.770 1.626 0.1974 0.4556 -0.0678 39737TIP3 H275786 11.499 4.661 1.727 -0.1042 -0.5535 -1.0466 39738TIP3 OH275787 5.466 9.699 3.500 -0.0547 0.0779 -0.1772 39738TIP3 H175788 5.504 9.785 3.483 0.9527 0.2799 2.5813 39738TIP3 H275789 5.537 9.637 3.479 -0.5383 -0.0686 -1.4672 39739TIP3 OH275790 3.135 6.085 11.771 0.2970 -0.3914 -0.5527 39739TIP3 H175791 3.188 6.164 11.781 1.5765 -0.9112 -2.6126 39739TIP3 H275792 3.195 6.013 11.785 -0.9238 -1.0941 1.5874 39740TIP3 OH275793 9.049 10.037 2.444 0.2483 -0.5030 0.2981 39740TIP3 H175794 9.092 10.122 2.448 -1.7375 0.5647 -0.0022 39740TIP3 H275795 8.996 10.033 2.524 -0.6146 -0.9056 -0.2773 39741TIP3 OH275796 11.151 5.421 0.789 -0.0990 0.3045 -0.2198 39741TIP3 H175797 11.124 5.481 0.720 0.7862 1.7546 0.6269 39741TIP3 H275798 11.085 5.431 0.857 -1.9126 -2.3678 -1.4212 39742TIP3 OH275799 9.419 4.762 9.780 0.3187 0.3494 -0.2768 39742TIP3 H175800 9.339 4.806 9.810 1.4209 2.4978 -0.2514 39742TIP3 H275801 9.435 4.694 9.845 0.0966 1.8482 1.4212 39743TIP3 OH275802 4.875 11.863 12.146 0.5416 -0.1977 -0.1363 39743TIP3 H175803 4.969 11.853 12.135 0.6353 -0.0511 0.5243 39743TIP3 H275804 4.860 11.857 12.240 -0.0152 0.5481 -0.1636 39744TIP3 OH275805 8.695 3.975 8.695 0.0133 -0.3201 0.1997 39744TIP3 H175806 8.638 3.992 8.620 2.5421 -0.1737 -1.8555 39744TIP3 H275807 8.697 3.880 8.702 0.0864 -0.3525 -0.2152 39745TIP3 OH275808 8.094 3.268 3.667 -0.5671 0.6437 -0.1927 39745TIP3 H175809 8.060 3.183 3.694 0.6679 0.3319 0.4637 39745TIP3 H275810 8.187 3.253 3.651 -0.6232 1.5500 -1.5546 39746TIP3 OH275811 11.476 5.683 1.508 0.3947 0.3429 0.0819 39746TIP3 H175812 11.491 5.637 1.591 0.0357 -0.7564 -0.4514 39746TIP3 H275813 11.532 5.761 1.514 2.3328 -1.0003 0.3135 39747TIP3 OH275814 10.191 11.299 2.800 -0.6068 -0.3398 -0.1786 39747TIP3 H175815 10.184 11.230 2.866 -0.8448 0.5159 0.7140 39747TIP3 H275816 10.128 11.366 2.828 0.0544 0.5178 -0.6818 39748TIP3 OH275817 7.723 1.060 3.665 0.4485 0.9695 0.1680 39748TIP3 H175818 7.637 1.076 3.625 -1.1044 0.8520 3.1551 39748TIP3 H275819 7.732 1.128 3.732 2.0062 0.0835 0.9251 39749TIP3 OH275820 1.876 0.632 11.454 -0.3221 0.1957 -0.1433 39749TIP3 H175821 1.789 0.601 11.478 0.1461 0.5047 2.1543 39749TIP3 H275822 1.927 0.553 11.441 -0.0171 -0.0595 2.2666 39750TIP3 OH275823 0.271 10.412 9.169 0.1164 0.2977 -0.1565 39750TIP3 H175824 0.277 10.507 9.163 -0.6504 0.3741 0.1289 39750TIP3 H275825 0.178 10.393 9.158 0.4911 -0.5828 -2.1394 39751TIP3 OH275826 5.895 5.147 3.298 -0.1335 0.3526 0.0077 39751TIP3 H175827 5.803 5.173 3.298 -0.3947 -0.4597 1.2462 39751TIP3 H275828 5.895 5.061 3.340 1.0860 -0.1128 -0.8866 39752TIP3 OH275829 6.335 10.189 2.657 -0.5299 0.4008 -0.2998 39752TIP3 H175830 6.368 10.108 2.694 0.4711 0.4215 -1.1088 39752TIP3 H275831 6.308 10.241 2.733 -0.5874 -0.4300 0.2532 39753TIP3 OH275832 11.183 2.649 9.451 -0.2911 0.1327 -0.7868 39753TIP3 H175833 11.088 2.656 9.443 -0.4816 0.2646 1.1685 39753TIP3 H275834 11.200 2.555 9.444 -0.6411 0.0445 -0.4690 39754TIP3 OH275835 5.803 0.696 1.062 0.7179 -0.1549 -0.8413 39754TIP3 H175836 5.723 0.702 1.115 0.5911 -1.4231 -0.8569 39754TIP3 H275837 5.775 0.653 0.981 1.3754 -0.4514 -0.9169 39755TIP3 OH275838 6.876 7.980 10.322 0.4045 -0.0216 -0.1868 39755TIP3 H175839 6.814 8.048 10.349 2.3971 2.0134 -0.5430 39755TIP3 H275840 6.844 7.952 10.236 1.3443 2.8858 -1.5913 39756TIP3 OH275841 2.024 8.538 1.602 -0.6909 0.2496 0.0159 39756TIP3 H175842 1.934 8.570 1.613 -1.5821 -1.5680 -1.4928 39756TIP3 H275843 2.016 8.443 1.602 1.5175 -0.0128 1.6452 39757TIP3 OH275844 8.957 2.722 9.859 0.0294 -0.4264 0.5825 39757TIP3 H175845 8.895 2.761 9.920 0.8529 -1.2461 2.0032 39757TIP3 H275846 9.019 2.793 9.839 -1.5047 0.5121 -1.1533 39758TIP3 OH275847 1.325 8.778 10.802 0.3070 0.1469 -0.0466 39758TIP3 H175848 1.316 8.739 10.715 0.6562 -0.9483 0.3977 39758TIP3 H275849 1.418 8.771 10.822 0.6788 2.5728 -0.5514 39759TIP3 OH275850 2.147 0.710 2.901 0.3528 0.0644 -0.1629 39759TIP3 H175851 2.131 0.680 2.811 -0.2329 -0.9445 0.2547 39759TIP3 H275852 2.242 0.714 2.909 0.4065 0.3298 -0.8813 39760TIP3 OH275853 4.198 6.405 8.376 0.0216 -0.3302 -0.1115 39760TIP3 H175854 4.103 6.404 8.367 -0.1407 1.2001 1.1304 39760TIP3 H275855 4.228 6.466 8.309 -0.2311 1.9880 1.7472 39761TIP3 OH275856 6.321 10.397 0.028 0.2222 -0.3208 -0.1563 39761TIP3 H175857 6.413 10.420 0.015 0.5343 -1.4802 -0.1359 39761TIP3 H275858 6.321 10.302 0.036 -0.4582 -0.1634 3.7991 39762TIP3 OH275859 5.629 0.511 1.724 0.6041 0.0520 0.1981 39762TIP3 H175860 5.563 0.467 1.670 0.3975 -0.3527 0.7697 39762TIP3 H275861 5.702 0.449 1.727 1.3564 0.8349 -1.1007 39763TIP3 OH275862 4.318 2.595 2.028 -1.3949 0.6443 0.4127 39763TIP3 H175863 4.386 2.619 2.091 -2.1742 0.0320 1.5444 39763TIP3 H275864 4.279 2.516 2.065 -2.5724 0.8632 -0.3123 39764TIP3 OH275865 1.443 7.371 9.809 0.5160 -0.4107 0.4866 39764TIP3 H175866 1.497 7.318 9.752 1.5703 1.8245 -0.7203 39764TIP3 H275867 1.356 7.370 9.768 0.5287 -1.1260 0.4628 39765TIP3 OH275868 8.578 8.497 9.971 -0.0938 0.3766 -0.1886 39765TIP3 H175869 8.627 8.439 10.029 0.4940 -3.1064 -3.6666 39765TIP3 H275870 8.646 8.546 9.924 -0.3078 0.4169 -0.4591 39766TIP3 OH275871 0.861 9.230 10.186 -0.9705 0.0580 0.3672 39766TIP3 H175872 0.823 9.215 10.272 -0.9407 -2.5241 0.0147 39766TIP3 H275873 0.785 9.233 10.127 -0.8990 -0.2126 0.2581 39767TIP3 OH275874 10.762 2.416 4.392 -0.1869 -0.1275 0.6856 39767TIP3 H175875 10.691 2.356 4.414 -0.1344 -0.7130 -0.6313 39767TIP3 H275876 10.800 2.440 4.476 -1.3952 -0.4787 1.3555 39768TIP3 OH275877 6.933 2.751 0.173 0.1265 0.0397 -0.0096 39768TIP3 H175878 6.886 2.685 0.124 -2.4806 1.5409 0.2861 39768TIP3 H275879 6.938 2.826 0.114 0.8851 0.4106 0.5056 39769TIP3 OH275880 0.061 7.715 12.732 0.3148 -0.0832 -0.0206 39769TIP3 H175881 0.005 7.638 12.725 0.2441 0.0769 -1.4665 39769TIP3 H275882 0.150 7.680 12.732 0.2681 -0.2264 0.6093 39770TIP3 OH275883 4.143 0.566 4.237 0.3571 -0.1626 0.5015 39770TIP3 H175884 4.143 0.631 4.166 0.7979 0.4846 1.0860 39770TIP3 H275885 4.127 0.616 4.316 0.0628 -0.8618 0.8996 39771TIP3 OH275886 7.808 11.791 4.266 -0.0255 -0.5321 0.0322 39771TIP3 H175887 7.766 11.872 4.296 0.4073 -0.3421 0.1364 39771TIP3 H275888 7.778 11.724 4.327 1.3130 -0.0463 1.2872 39772TIP3 OH275889 11.310 8.666 3.459 0.3548 0.2874 0.1473 39772TIP3 H175890 11.364 8.736 3.423 0.0592 -0.3910 -1.6969 39772TIP3 H275891 11.270 8.624 3.383 0.1658 -1.6081 1.2194 39773TIP3 OH275892 7.389 11.647 8.967 -0.0531 -0.2299 0.0370 39773TIP3 H175893 7.425 11.585 9.030 -0.7056 -1.0905 -0.4144 39773TIP3 H275894 7.433 11.730 8.988 2.4846 -1.2800 -0.7589 39774TIP3 OH275895 11.024 5.620 0.620 0.1092 -0.0227 -0.2280 39774TIP3 H175896 11.073 5.657 0.547 -0.2835 0.0574 -0.4590 39774TIP3 H275897 10.937 5.661 0.613 -0.0631 -0.3378 0.0286 39775TIP3 OH275898 0.005 11.398 3.907 0.3365 -0.2328 -0.2771 39775TIP3 H175899 0.035 11.480 3.868 0.1474 0.0089 0.0851 39775TIP3 H275900 0.001 11.416 4.001 0.3357 -0.6698 -0.1907 39776TIP3 OH275901 9.202 5.313 10.588 -0.1183 -0.3605 0.1288 39776TIP3 H175902 9.143 5.345 10.656 1.5874 0.0999 1.4821 39776TIP3 H275903 9.215 5.387 10.530 0.0448 -0.1012 0.4964 39777TIP3 OH275904 1.393 2.456 0.889 0.1554 0.4899 -0.4599 39777TIP3 H175905 1.416 2.428 0.800 -0.5815 -1.2259 -0.1497 39777TIP3 H275906 1.426 2.386 0.945 1.3065 1.9182 0.7370 39778TIP3 OH275907 6.086 11.799 3.778 -0.2228 -0.0999 0.4608 39778TIP3 H175908 6.053 11.782 3.866 0.4084 -0.0433 0.7115 39778TIP3 H275909 6.017 11.767 3.720 -0.6785 -0.0575 0.9755 39779TIP3 OH275910 3.575 4.394 9.989 -0.0883 -0.6297 0.0178 39779TIP3 H175911 3.633 4.470 9.987 -2.0672 1.0830 2.3494 39779TIP3 H275912 3.622 4.329 10.043 0.8647 -0.4401 -0.5525 39780TIP3 OH275913 7.632 2.489 12.430 0.4399 -0.3221 0.5517 39780TIP3 H175914 7.611 2.395 12.432 1.2909 -0.5376 -0.0641 39780TIP3 H275915 7.579 2.524 12.359 0.3756 -0.3958 0.5629 39781TIP3 OH275916 1.600 0.259 12.353 -0.1108 0.5237 -0.2043 39781TIP3 H175917 1.577 0.173 12.316 0.6988 0.5448 -0.7857 39781TIP3 H275918 1.534 0.318 12.316 -0.0883 0.3198 -0.5809 39782TIP3 OH275919 7.740 6.860 3.924 0.0481 0.5594 -0.6278 39782TIP3 H175920 7.671 6.897 3.979 0.3227 -1.2294 1.0255 39782TIP3 H275921 7.803 6.931 3.913 -1.4286 1.8551 -1.1625 39783TIP3 OH275922 5.164 10.117 0.980 0.0918 0.2016 0.5351 39783TIP3 H175923 5.205 10.069 1.052 0.9446 -1.1880 -0.8193 39783TIP3 H275924 5.237 10.154 0.931 -0.1977 -1.6251 -1.4453 39784TIP3 OH275925 5.239 2.441 0.092 0.6120 -0.0474 -0.1455 39784TIP3 H175926 5.250 2.515 0.153 -0.0333 0.1669 -0.2841 39784TIP3 H275927 5.158 2.460 0.046 1.7344 0.4534 -2.0258 39785TIP3 OH275928 8.923 1.137 9.879 0.7836 -0.4981 -0.0220 39785TIP3 H175929 8.875 1.109 9.957 1.6482 -0.7008 0.4537 39785TIP3 H275930 9.012 1.155 9.911 1.0550 -0.2327 -0.8967 39786TIP3 OH275931 10.986 5.181 2.621 -0.0708 -0.4015 -0.0463 39786TIP3 H175932 11.000 5.239 2.697 1.9652 -2.1049 0.9587 39786TIP3 H275933 10.924 5.116 2.653 -1.1240 0.2511 -0.6824 39787TIP3 OH275934 11.033 10.642 9.458 -0.0903 0.0351 0.7416 39787TIP3 H175935 11.090 10.708 9.498 0.6225 -0.0430 -0.1065 39787TIP3 H275936 11.057 10.560 9.501 0.4522 0.0008 0.3762 39788TIP3 OH275937 5.512 9.146 0.490 -0.1012 0.1027 0.2410 39788TIP3 H175938 5.450 9.107 0.552 0.4215 -0.2563 0.5451 39788TIP3 H275939 5.517 9.084 0.418 2.0607 -1.3132 1.5200 39789TIP3 OH275940 11.286 8.343 3.190 0.8576 -0.0421 -0.0625 39789TIP3 H175941 11.286 8.353 3.285 0.8207 -0.2582 -0.0402 39789TIP3 H275942 11.329 8.423 3.158 0.1950 0.3798 0.0948 39790TIP3 OH275943 3.499 5.395 11.787 0.5718 0.0856 0.2000 39790TIP3 H175944 3.479 5.321 11.844 0.9590 -1.1265 -1.1780 39790TIP3 H275945 3.592 5.411 11.801 0.2102 1.2973 1.5516 39791TIP3 OH275946 10.902 4.932 2.834 0.3339 0.2334 -0.0142 39791TIP3 H175947 10.932 4.847 2.802 0.3189 0.7584 -1.4952 39791TIP3 H275948 10.982 4.976 2.863 0.5066 0.2181 -0.4708 39792TIP3 OH275949 2.856 0.471 9.379 0.4353 0.4009 0.5728 39792TIP3 H175950 2.830 0.431 9.296 0.2359 -0.6284 1.1244 39792TIP3 H275951 2.895 0.555 9.353 -0.2964 0.4273 -0.5032 39793TIP3 OH275952 8.948 5.564 3.974 -0.5117 0.1059 0.0010 39793TIP3 H175953 8.948 5.468 3.981 1.2726 0.0535 -0.2991 39793TIP3 H275954 8.929 5.582 3.882 -1.6690 0.0933 0.2189 39794TIP3 OH275955 6.178 1.386 11.028 0.3503 0.0724 0.0007 39794TIP3 H175956 6.194 1.402 10.935 1.0625 -0.5985 -0.0014 39794TIP3 H275957 6.266 1.380 11.066 0.1484 3.0285 1.2227 39795TIP3 OH275958 0.061 9.047 0.647 -0.4925 0.1854 0.6335 39795TIP3 H175959 0.149 9.045 0.607 -1.6354 -0.5930 -2.1060 39795TIP3 H275960 0.068 9.114 0.715 2.3204 -0.1361 0.8018 39796TIP3 OH275961 0.682 9.021 7.476 -0.0252 -0.4475 0.1158 39796TIP3 H175962 0.741 9.086 7.437 -0.9446 -1.2962 -3.0002 39796TIP3 H275963 0.605 9.071 7.501 -0.2369 -0.0948 -1.1358 39797TIP3 OH275964 5.940 3.322 12.093 0.2359 0.1012 -0.0686 39797TIP3 H175965 5.960 3.413 12.071 0.9709 0.0087 0.1673 39797TIP3 H275966 5.939 3.321 12.189 -2.2972 0.3721 -0.0369 39798TIP3 OH275967 2.907 3.347 12.563 0.4718 -0.1318 0.3124 39798TIP3 H175968 2.875 3.372 12.650 -0.9264 0.5142 -0.3625 39798TIP3 H275969 2.828 3.319 12.516 1.0763 0.4037 -1.0449 39799TIP3 OH275970 2.940 4.066 2.334 -0.5336 0.4953 0.1434 39799TIP3 H175971 2.907 4.073 2.244 -2.3765 -1.2851 0.5964 39799TIP3 H275972 3.002 4.138 2.342 -2.0284 2.1426 -1.8206 39800TIP3 OH275973 8.880 0.207 1.676 -1.2600 0.0553 -0.4487 39800TIP3 H175974 8.861 0.202 1.770 -0.4739 -0.2669 -0.2978 39800TIP3 H275975 8.930 0.127 1.658 -0.9353 0.3819 -1.0246 39801TIP3 OH275976 11.439 8.635 1.814 -0.1944 0.3944 0.4016 39801TIP3 H175977 11.355 8.624 1.768 0.1416 -0.1543 -0.0895 39801TIP3 H275978 11.497 8.675 1.750 0.0463 0.3605 0.5963 39802TIP3 OH275979 4.225 10.197 0.921 -0.2660 0.0910 0.0868 39802TIP3 H175980 4.197 10.285 0.945 -0.6753 -0.2466 0.8603 39802TIP3 H275981 4.315 10.191 0.952 -0.8471 -0.4098 1.7766 39803TIP3 OH275982 11.880 5.929 1.347 -0.2786 -0.0965 -0.2660 39803TIP3 H175983 11.885 5.890 1.260 1.8801 1.7629 -1.0532 39803TIP3 H275984 11.848 6.018 1.333 -0.4168 0.0683 0.9239 39804TIP3 OH275985 11.050 3.372 10.691 0.4990 -0.0182 0.3182 39804TIP3 H175986 11.142 3.362 10.666 0.5968 0.8753 0.2737 39804TIP3 H275987 11.040 3.317 10.769 1.0358 -0.2199 0.2517 39805TIP3 OH275988 3.907 9.878 2.821 -0.3505 0.5565 -0.2088 39805TIP3 H175989 3.957 9.957 2.801 0.6880 -0.0710 -0.1906 39805TIP3 H275990 3.973 9.808 2.825 -1.2786 -0.3773 -0.6089 39806TIP3 OH275991 4.894 7.411 12.078 -0.1974 -0.0363 0.5600 39806TIP3 H175992 4.826 7.457 12.028 0.5978 -0.0489 -0.5775 39806TIP3 H275993 4.965 7.476 12.086 0.7422 -0.8734 -0.6427 39807TIP3 OH275994 11.828 7.526 11.220 0.4206 0.6474 0.5053 39807TIP3 H175995 11.775 7.533 11.141 0.2367 1.2600 0.6744 39807TIP3 H275996 11.858 7.435 11.221 0.8442 0.7626 -0.5291 39808TIP3 OH275997 4.787 10.843 10.613 -0.1964 -0.4579 -0.5762 39808TIP3 H175998 4.697 10.839 10.646 -0.5286 1.2827 -1.1464 39808TIP3 H275999 4.836 10.887 10.683 0.2062 -1.2719 -0.3289 39809TIP3 OH276000 4.946 8.382 11.844 0.7425 -0.2304 0.6680 39809TIP3 H176001 5.029 8.343 11.818 0.3670 -0.6640 0.0946 39809TIP3 H276002 4.903 8.404 11.762 -1.1600 -3.0614 0.7481 39810TIP3 OH276003 11.665 5.809 9.469 0.6289 0.2042 -0.5964 39810TIP3 H176004 11.583 5.858 9.464 0.6878 0.2770 -0.8950 39810TIP3 H276005 11.652 5.746 9.540 0.4142 0.3975 -0.4613 39811TIP3 OH276006 7.975 2.110 12.460 -0.2129 0.3076 0.5938 39811TIP3 H176007 7.992 2.179 12.395 -2.7761 1.8761 1.4364 39811TIP3 H276008 7.956 2.032 12.407 2.2163 0.3012 -0.3906 39812TIP3 OH276009 3.355 6.086 0.287 0.1663 -0.1012 -0.3722 39812TIP3 H176010 3.329 6.068 0.378 0.0194 -1.2088 -0.6245 39812TIP3 H276011 3.284 6.049 0.234 0.5512 -0.0081 -0.9607 39813TIP3 OH276012 4.919 2.136 4.307 -0.1425 -0.2053 -0.0308 39813TIP3 H176013 5.006 2.149 4.270 0.4628 -0.8027 1.1360 39813TIP3 H276014 4.893 2.222 4.340 0.8011 -0.3829 1.2551 39814TIP3 OH276015 3.272 9.791 11.619 0.3106 -0.3885 0.4220 39814TIP3 H176016 3.338 9.815 11.684 -0.7448 0.2995 1.2812 39814TIP3 H276017 3.201 9.854 11.632 -0.5727 -1.1700 -0.3935 39815TIP3 OH276018 0.580 3.796 1.281 0.0294 0.5606 0.2536 39815TIP3 H176019 0.642 3.835 1.342 1.7195 0.7220 -1.4451 39815TIP3 H276020 0.612 3.706 1.269 -0.8638 0.2217 0.3618 39816TIP3 OH276021 10.717 6.147 3.271 0.6024 -0.6148 -0.5238 39816TIP3 H176022 10.806 6.119 3.293 0.2889 -0.5257 1.0084 39816TIP3 H276023 10.661 6.098 3.332 -0.1237 1.7273 0.8076 39817TIP3 OH276024 4.666 2.286 10.951 0.4399 -0.2841 0.0668 39817TIP3 H176025 4.650 2.268 11.043 2.6346 0.8075 0.7291 39817TIP3 H276026 4.705 2.206 10.916 1.4794 -0.0359 0.6245 39818TIP3 OH276027 7.946 4.898 3.927 -0.4220 0.3651 0.0659 39818TIP3 H176028 7.929 4.878 3.835 1.8853 -0.3306 -0.2772 39818TIP3 H276029 7.991 4.820 3.960 0.1738 1.2280 1.3553 39819TIP3 OH276030 2.564 9.628 0.660 -0.1800 0.6739 0.1442 39819TIP3 H176031 2.603 9.646 0.575 -1.4078 -1.0470 -0.8383 39819TIP3 H276032 2.593 9.540 0.682 -2.1326 -0.0047 0.1428 39820TIP3 OH276033 5.709 11.691 4.454 -0.2527 -0.0549 -0.1864 39820TIP3 H176034 5.618 11.709 4.432 0.5006 1.5295 -2.3771 39820TIP3 H276035 5.734 11.761 4.515 -0.3351 -0.1423 -0.0527 39821TIP3 OH276036 8.217 5.601 12.564 0.4898 -0.5269 0.4517 39821TIP3 H176037 8.214 5.662 12.491 0.5395 -1.0362 0.0168 39821TIP3 H276038 8.149 5.631 12.624 -0.4549 -0.8934 -0.4257 39822TIP3 OH276039 10.157 4.784 11.279 -0.4514 -0.3843 -1.0638 39822TIP3 H176040 10.227 4.740 11.229 0.7412 -3.4867 2.8601 39822TIP3 H276041 10.201 4.857 11.323 0.3336 -1.9499 0.8933 39823TIP3 OH276042 0.759 0.038 10.391 0.5389 0.3179 0.7869 39823TIP3 H176043 0.761 -0.003 10.304 3.0970 2.2617 -0.2055 39823TIP3 H276044 0.724 0.126 10.375 0.5838 0.5325 1.8118 39824TIP3 OH276045 5.761 4.849 12.237 -0.0375 -0.1540 0.0796 39824TIP3 H176046 5.772 4.942 12.220 2.3757 -0.6322 -1.6382 39824TIP3 H276047 5.747 4.842 12.331 -0.9774 1.9645 0.1326 39825TIP3 OH276048 4.231 1.086 8.230 0.2799 0.0521 -0.4853 39825TIP3 H176049 4.260 1.000 8.202 1.1960 -0.3229 1.5140 39825TIP3 H276050 4.140 1.073 8.256 1.1245 -0.9541 2.2319 39826TIP3 OH276051 7.996 6.361 3.994 -0.0996 0.8357 0.0355 39826TIP3 H176052 8.043 6.439 3.965 0.1913 0.4832 -0.4517 39826TIP3 H276053 7.904 6.384 3.987 -0.0108 1.6053 1.1948 39827TIP3 OH276054 7.720 8.232 1.059 0.2354 0.1817 -0.4261 39827TIP3 H176055 7.776 8.268 1.128 1.3968 -0.1654 -1.1642 39827TIP3 H276056 7.702 8.142 1.087 -2.3604 1.0848 1.2299 39828TIP3 OH276057 4.626 0.101 2.620 0.6504 0.1616 0.2165 39828TIP3 H176058 4.624 0.025 2.677 0.1528 0.3447 0.4437 39828TIP3 H276059 4.564 0.081 2.550 1.5814 -0.2580 -0.5290 39829TIP3 OH276060 6.300 7.838 0.435 0.3785 -0.0122 -0.6763 39829TIP3 H176061 6.312 7.875 0.522 -2.7387 -0.2377 -0.0271 39829TIP3 H276062 6.320 7.745 0.446 -1.5459 -0.3772 0.3185 39830TIP3 OH276063 8.406 4.530 9.248 -0.6588 -0.5214 -0.1530 39830TIP3 H176064 8.356 4.590 9.303 0.5545 1.2276 -0.8608 39830TIP3 H276065 8.422 4.454 9.304 -1.3956 0.2316 1.1329 39831TIP3 OH276066 0.018 4.065 9.556 -0.1315 -0.2173 0.6439 39831TIP3 H176067 0.098 4.024 9.525 -1.0257 -2.2530 0.8296 39831TIP3 H276068 -0.036 4.076 9.478 0.0089 0.4033 0.6314 39832TIP3 OH276069 5.305 7.525 8.913 0.1670 0.2173 0.0140 39832TIP3 H176070 5.343 7.605 8.877 1.1481 0.0986 0.7539 39832TIP3 H276071 5.324 7.458 8.848 0.2907 0.3770 -0.1144 39833TIP3 OH276072 2.921 0.270 10.821 0.4886 0.0873 -0.2669 39833TIP3 H176073 2.994 0.236 10.769 -0.2724 -1.8938 -0.1308 39833TIP3 H276074 2.870 0.323 10.760 0.2988 -1.1690 -1.2435 39834TIP3 OH276075 6.630 1.945 10.496 -0.4327 0.0528 -0.8626 39834TIP3 H176076 6.695 1.997 10.543 -1.0522 -0.2269 0.3262 39834TIP3 H276077 6.673 1.861 10.480 0.1852 0.5322 -1.8393 39835TIP3 OH276078 11.761 8.133 12.926 0.3135 0.1680 0.5300 39835TIP3 H176079 11.761 8.201 12.994 -0.8524 -0.3489 1.0642 39835TIP3 H276080 11.674 8.137 12.888 1.1639 0.9263 -1.4600 39836TIP3 OH276081 4.448 7.317 8.501 -0.3065 -0.1648 -0.2192 39836TIP3 H176082 4.407 7.295 8.417 0.2280 -1.9144 -0.0634 39836TIP3 H276083 4.518 7.378 8.479 -1.6239 1.2219 -0.7345 39837TIP3 OH276084 10.976 7.776 2.494 -0.4977 -0.4172 0.0990 39837TIP3 H176085 10.987 7.693 2.540 2.0083 -0.7859 -0.9952 39837TIP3 H276086 10.881 7.787 2.485 -0.8988 -2.7097 1.0285 39838TIP3 OH276087 3.146 7.316 11.095 0.4592 0.4137 0.1805 39838TIP3 H176088 3.179 7.394 11.140 -0.3533 0.7514 0.2106 39838TIP3 H276089 3.057 7.306 11.127 0.1952 0.0927 -0.6231 39839TIP3 OH276090 3.485 4.460 1.229 -0.8571 -0.3486 -0.6955 39839TIP3 H176091 3.411 4.518 1.213 -1.0748 -0.9306 -1.9285 39839TIP3 H276092 3.563 4.515 1.217 -1.0623 0.1416 0.1183 39840TIP3 OH276093 4.029 6.940 2.415 0.1007 -0.2522 0.0295 39840TIP3 H176094 3.981 6.889 2.350 1.4506 -0.8470 -0.5395 39840TIP3 H276095 4.115 6.956 2.375 -0.2559 2.4744 0.2013 39841TIP3 OH276096 4.949 5.184 0.921 0.4537 0.4380 -0.6091 39841TIP3 H176097 4.898 5.111 0.887 -2.5043 0.5591 2.9384 39841TIP3 H276098 4.980 5.154 1.006 0.6355 2.6782 0.1884 39842TIP3 OH276099 9.784 10.463 8.862 -0.0240 -0.4421 0.7153 39842TIP3 H176100 9.877 10.438 8.865 0.2716 0.5673 0.4835 39842TIP3 H276101 9.745 10.404 8.798 0.9278 0.5228 -0.8145 39843TIP3 OH276102 6.677 6.129 2.678 0.7813 -0.9692 -0.2974 39843TIP3 H176103 6.593 6.086 2.660 -0.3283 0.2823 1.4091 39843TIP3 H276104 6.655 6.222 2.681 2.3775 -0.5647 -0.3854 39844TIP3 OH276105 1.296 1.161 10.135 0.3170 -0.4668 -0.0755 39844TIP3 H176106 1.361 1.106 10.180 0.1454 -1.0883 -0.5604 39844TIP3 H276107 1.282 1.235 10.193 2.2963 0.2645 -0.4660 39845TIP3 OH276108 5.172 5.709 4.075 0.2454 0.0307 -0.1617 39845TIP3 H176109 5.251 5.763 4.081 0.3918 0.2417 -2.7123 39845TIP3 H276110 5.203 5.620 4.089 0.8922 0.1559 -0.7253 39846TIP3 OH276111 4.233 9.057 2.821 0.7666 -0.9747 -0.1135 39846TIP3 H176112 4.321 9.030 2.797 0.7472 -0.0725 -1.2646 39846TIP3 H276113 4.181 9.042 2.743 0.4549 0.9308 -0.3107 39847TIP3 OH276114 7.219 7.049 9.930 -0.2126 0.3904 0.6721 39847TIP3 H176115 7.138 7.100 9.929 -0.0874 0.5956 0.8474 39847TIP3 H276116 7.222 7.005 9.845 -0.6843 0.1050 0.7977 39848TIP3 OH276117 6.089 4.849 8.932 0.1369 -0.1744 0.1786 39848TIP3 H176118 6.137 4.795 8.994 0.5435 0.4210 0.3841 39848TIP3 H276119 6.143 4.849 8.853 -0.5771 -1.2697 -0.3350 39849TIP3 OH276120 1.930 5.177 7.889 -0.2336 0.5607 -0.1464 39849TIP3 H176121 1.855 5.227 7.860 -2.0147 -2.3929 -1.0500 39849TIP3 H276122 1.907 5.086 7.872 4.3523 -0.4882 -2.4605 39850TIP3 OH276123 6.410 5.096 3.404 0.0731 0.1260 -0.4271 39850TIP3 H176124 6.351 5.038 3.355 2.5847 -1.6939 -1.6046 39850TIP3 H276125 6.384 5.086 3.495 -1.6367 -0.3093 -0.9279 39851TIP3 OH276126 11.839 2.852 3.478 -0.6884 0.3958 0.3521 39851TIP3 H176127 11.784 2.824 3.404 -3.4192 -1.7118 2.8957 39851TIP3 H276128 11.822 2.946 3.486 -1.1551 0.4568 -1.0794 39852TIP3 OH276129 3.181 10.746 3.169 -0.2669 0.2026 -0.1191 39852TIP3 H176130 3.145 10.749 3.081 -0.2709 1.4896 -0.0986 39852TIP3 H276131 3.241 10.820 3.173 2.2376 -1.7087 -0.0591 39853TIP3 OH276132 2.949 5.293 8.253 -0.0924 -0.3508 -0.3372 39853TIP3 H176133 2.962 5.376 8.299 0.5522 0.0725 -1.2662 39853TIP3 H276134 2.948 5.316 8.160 0.7588 -1.4546 -0.6442 39854TIP3 OH276135 10.677 5.713 9.633 -0.7553 -0.4871 0.0807 39854TIP3 H176136 10.744 5.741 9.696 -0.9223 0.1568 -0.0190 39854TIP3 H276137 10.618 5.659 9.684 0.2903 -1.7569 -0.0170 39855TIP3 OH276138 3.233 10.433 2.380 -0.7127 -0.0443 -0.4972 39855TIP3 H176139 3.206 10.367 2.444 -1.4085 -0.0698 -0.8130 39855TIP3 H276140 3.264 10.381 2.305 1.3218 -0.0391 0.2822 39856TIP3 OH276141 4.316 11.202 3.731 0.9532 0.3581 0.0002 39856TIP3 H176142 4.409 11.180 3.744 1.3170 1.7780 -0.1214 39856TIP3 H276143 4.287 11.235 3.816 0.9726 1.3626 -0.3813 39857TIP3 OH276144 8.983 0.865 0.157 0.5380 0.1789 0.8451 39857TIP3 H176145 8.997 0.857 0.251 1.0583 0.5893 0.8091 39857TIP3 H276146 8.922 0.795 0.135 1.7645 -1.0358 1.2053 39858TIP3 OH276147 0.101 7.044 8.736 0.1489 -0.0498 0.9026 39858TIP3 H176148 0.101 7.015 8.645 -1.8556 1.2956 0.3953 39858TIP3 H276149 0.071 6.968 8.786 -1.0924 -0.1043 0.1097 39859TIP3 OH276150 0.114 2.505 1.839 -0.0112 0.3316 -0.4191 39859TIP3 H176151 0.113 2.427 1.783 0.3990 -0.4159 0.5816 39859TIP3 H276152 0.189 2.555 1.808 1.0671 -0.7603 0.3249 39860TIP3 OH276153 3.024 8.352 1.507 0.2715 -0.2817 -0.1070 39860TIP3 H176154 2.942 8.303 1.518 -0.8883 1.6019 0.2770 39860TIP3 H276155 3.058 8.360 1.596 1.7467 -2.3425 -0.4145 39861TIP3 OH276156 10.230 9.399 9.024 -0.2401 0.1137 -0.2242 39861TIP3 H176157 10.299 9.340 8.993 1.2703 0.6467 1.9085 39861TIP3 H276158 10.149 9.347 9.017 0.8460 -1.7401 0.2908 39862TIP3 OH276159 7.508 0.904 4.508 -0.5228 0.0532 -0.2986 39862TIP3 H176160 7.491 0.858 4.590 2.3473 -1.0436 -0.1796 39862TIP3 H276161 7.497 0.837 4.441 1.6448 -0.3608 -0.3128 39863TIP3 OH276162 5.905 1.077 3.536 0.0252 -0.9624 0.6408 39863TIP3 H176163 5.893 1.013 3.466 -0.0912 0.2088 -0.4554 39863TIP3 H276164 5.878 1.031 3.616 0.2670 -2.3621 -0.0620 39864TIP3 OH276165 1.798 11.165 10.714 -0.2144 -0.2982 0.4991 39864TIP3 H176166 1.804 11.124 10.800 -0.1061 -0.1275 0.5745 39864TIP3 H276167 1.866 11.233 10.715 0.0447 -0.5457 0.1396 39865TIP3 OH276168 11.521 3.891 1.457 0.1148 0.7908 0.4165 39865TIP3 H176169 11.487 3.810 1.419 1.4282 1.0844 -1.5421 39865TIP3 H276170 11.462 3.959 1.425 -0.7047 0.6891 1.6658 39866TIP3 OH276171 8.263 11.882 11.543 -0.1138 -0.4526 0.3101 39866TIP3 H176172 8.257 11.817 11.473 -1.2266 0.0018 -0.0389 39866TIP3 H276173 8.262 11.967 11.498 -0.2712 -0.1597 0.8515 39867TIP3 OH276174 11.265 2.836 10.323 -0.5023 0.1197 -0.1271 39867TIP3 H176175 11.235 2.846 10.413 -1.1058 -0.4877 -0.2547 39867TIP3 H276176 11.314 2.755 10.322 2.3207 1.7040 0.3592 39868TIP3 OH276177 9.574 4.241 10.893 -0.2668 -0.1931 -0.0709 39868TIP3 H176178 9.540 4.193 10.969 0.0098 0.1368 0.2647 39868TIP3 H276179 9.586 4.331 10.925 -3.4997 0.8997 -1.4269 39869TIP3 OH276180 11.819 10.465 3.534 -0.2338 0.4850 0.0572 39869TIP3 H176181 11.764 10.495 3.606 0.1001 -0.2886 0.6439 39869TIP3 H276182 11.869 10.543 3.507 -0.6124 0.8586 0.4186 39870TIP3 OH276183 8.842 6.602 11.692 -0.2871 0.0813 -0.5555 39870TIP3 H176184 8.938 6.604 11.684 -0.1995 0.6835 0.5254 39870TIP3 H276185 8.826 6.548 11.769 -0.7293 1.5637 0.4188 39871TIP3 OH276186 0.209 3.103 0.662 0.3855 -0.6054 0.2601 39871TIP3 H176187 0.164 3.060 0.735 -1.5854 2.8957 1.3097 39871TIP3 H276188 0.293 3.130 0.697 0.7302 -1.5917 0.2350 39872TIP3 OH276189 7.626 0.625 2.201 -0.1904 0.3738 -0.1797 39872TIP3 H176190 7.561 0.647 2.268 -0.1896 0.1478 -0.1048 39872TIP3 H276191 7.697 0.688 2.215 -0.5146 0.8045 -0.4401 39873TIP3 OH276192 8.281 7.086 0.121 -0.4130 0.0520 -0.1244 39873TIP3 H176193 8.348 7.024 0.151 -0.8010 -0.5413 -0.4489 39873TIP3 H276194 8.306 7.169 0.160 0.0893 -0.3234 0.3800 39874TIP3 OH276195 6.794 9.137 2.737 0.2966 -0.2276 0.1388 39874TIP3 H176196 6.763 9.218 2.698 -0.3092 -1.1093 -1.2985 39874TIP3 H276197 6.797 9.155 2.831 1.2443 1.7898 -0.2172 39875TIP3 OH276198 10.348 6.982 1.543 0.2001 -0.0583 0.5310 39875TIP3 H176199 10.331 6.985 1.638 -0.5301 -2.2839 0.5323 39875TIP3 H276200 10.376 7.071 1.521 0.9484 0.3889 2.9295 39876TIP3 OH276201 1.617 3.074 9.865 0.5167 -0.2449 -0.2189 39876TIP3 H176202 1.686 3.055 9.802 1.0491 0.3338 0.1736 39876TIP3 H276203 1.660 3.067 9.950 0.8720 2.9614 -0.0248 39877TIP3 OH276204 9.632 3.817 0.596 -0.2562 0.4681 0.0952 39877TIP3 H176205 9.684 3.888 0.633 -1.2473 0.6844 1.1114 39877TIP3 H276206 9.560 3.861 0.551 -1.0593 0.1079 1.0105 39878TIP3 OH276207 5.935 5.906 11.509 -0.5161 -0.7803 0.7185 39878TIP3 H176208 5.932 5.945 11.596 0.1778 1.2546 -0.1073 39878TIP3 H276209 5.843 5.891 11.486 -0.6849 -1.8423 1.9636 39879TIP3 OH276210 1.388 1.763 0.216 0.2991 -0.1946 0.5417 39879TIP3 H176211 1.428 1.692 0.165 0.7611 2.2051 -2.8495 39879TIP3 H276212 1.293 1.749 0.207 0.3882 -0.8453 0.6178 39880TIP3 OH276213 3.217 2.011 2.224 -0.5840 0.0986 0.1695 39880TIP3 H176214 3.151 2.054 2.170 -1.1695 -0.4002 0.4897 39880TIP3 H276215 3.182 2.014 2.312 -0.2832 -0.3782 0.3095 39881TIP3 OH276216 2.567 5.722 2.159 0.2764 -0.2259 0.0036 39881TIP3 H176217 2.635 5.672 2.115 -0.8850 -1.5021 -0.4320 39881TIP3 H276218 2.497 5.658 2.175 -1.1753 1.1899 -0.3600 39882TIP3 OH276219 1.814 3.488 8.981 0.2184 0.4106 -0.0919 39882TIP3 H176220 1.876 3.536 9.036 1.1197 -0.4192 -0.3546 39882TIP3 H276221 1.869 3.436 8.922 -0.7181 1.0369 -1.5794 39883TIP3 OH276222 0.205 1.737 2.656 0.0911 0.0545 -0.2545 39883TIP3 H176223 0.134 1.787 2.615 -0.0115 -0.3342 -0.5547 39883TIP3 H276224 0.246 1.799 2.717 -0.5787 0.2469 0.0084 39884TIP3 OH276225 5.888 9.131 4.570 0.0593 0.7778 -0.4212 39884TIP3 H176226 5.943 9.194 4.524 0.3081 0.7730 -0.1346 39884TIP3 H276227 5.949 9.077 4.620 -0.1829 0.5758 -0.3369 39885TIP3 OH276228 5.001 2.842 1.370 -0.2034 -0.0388 0.3693 39885TIP3 H176229 5.087 2.883 1.356 -0.6670 1.0788 0.6703 39885TIP3 H276230 5.004 2.812 1.461 1.2684 -3.5460 -0.6757 39886TIP3 OH276231 9.026 10.560 0.105 -0.5492 0.3454 -0.0526 39886TIP3 H176232 9.028 10.640 0.052 -3.5736 0.9092 0.4991 39886TIP3 H276233 8.949 10.571 0.161 0.1680 -2.0618 1.5414 39887TIP3 OH276234 6.451 8.029 10.133 0.2383 0.1331 -0.0657 39887TIP3 H176235 6.397 8.087 10.080 0.8709 -0.3674 -1.2782 39887TIP3 H276236 6.484 8.086 10.203 -0.2479 0.9118 -0.4462 39888TIP3 OH276237 4.143 9.651 11.210 0.5114 0.6989 -0.2808 39888TIP3 H176238 4.223 9.624 11.256 -0.2744 0.9896 1.3503 39888TIP3 H276239 4.174 9.686 11.126 1.8947 -1.2026 -0.6246 39889TIP3 OH276240 9.570 10.692 10.548 -0.0114 0.4616 -0.0442 39889TIP3 H176241 9.616 10.768 10.513 -1.3990 0.9955 -0.7746 39889TIP3 H276242 9.485 10.692 10.503 -0.3642 -1.0326 0.5663 39890TIP3 OH276243 6.762 3.641 2.766 -0.5502 -0.0207 -0.3604 39890TIP3 H176244 6.722 3.704 2.826 0.9725 0.2641 0.3972 39890TIP3 H276245 6.707 3.563 2.772 -0.5469 0.0810 1.2553 39891TIP3 OH276246 5.367 3.782 2.310 -0.7216 -0.2052 -0.2333 39891TIP3 H176247 5.372 3.819 2.222 2.1344 1.8918 0.6595 39891TIP3 H276248 5.304 3.837 2.356 0.0570 0.6831 -0.1913 39892TIP3 OH276249 7.461 1.308 4.267 -0.4928 -0.1399 0.8344 39892TIP3 H176250 7.449 1.214 4.254 0.5125 -0.4314 1.7733 39892TIP3 H276251 7.512 1.337 4.192 -1.9189 -0.0649 -0.1299 39893TIP3 OH276252 9.421 4.842 0.163 0.3590 0.3853 -0.0124 39893TIP3 H176253 9.415 4.787 0.084 -0.5569 0.6706 -0.1602 39893TIP3 H276254 9.376 4.791 0.231 -0.4897 0.9274 -0.1493 39894TIP3 OH276255 5.787 10.649 3.434 -0.4421 -0.3247 -0.3688 39894TIP3 H176256 5.753 10.655 3.345 -0.6906 -0.9538 -0.3217 39894TIP3 H276257 5.881 10.662 3.424 -0.5615 0.3769 -0.6253 39895TIP3 OH276258 7.758 7.028 4.233 -0.3847 0.1235 0.1326 39895TIP3 H176259 7.686 6.966 4.226 -1.0508 0.9688 -0.6225 39895TIP3 H276260 7.728 7.093 4.296 -0.3432 0.5586 -0.2959 39896TIP3 OH276261 10.966 3.857 3.131 0.2153 -0.0993 -0.0761 39896TIP3 H176262 10.965 3.780 3.074 -0.7165 0.5099 -0.9169 39896TIP3 H276263 10.978 3.821 3.219 0.4680 -1.1506 -0.5161 39897TIP3 OH276264 2.588 11.537 0.326 0.1162 0.0713 -0.2646 39897TIP3 H176265 2.597 11.624 0.365 -0.6439 0.4015 -0.7899 39897TIP3 H276266 2.647 11.481 0.376 1.8500 1.2221 -0.9521 39898TIP3 OH276267 10.291 1.264 0.013 0.0006 -0.8989 0.1635 39898TIP3 H176268 10.324 1.281 0.101 -0.2826 0.6599 -0.0128 39898TIP3 H276269 10.366 1.229 -0.035 1.7103 3.0156 -0.3903 39899TIP3 OH276270 0.136 11.889 2.358 0.7965 -0.0162 -0.5400 39899TIP3 H176271 0.110 11.819 2.298 -0.1070 -1.6470 1.5741 39899TIP3 H276272 0.097 11.863 2.442 1.9367 2.1503 0.7463 39900TIP3 OH276273 1.083 3.096 1.463 0.0995 0.6987 -0.1418 39900TIP3 H176274 1.117 3.048 1.388 0.8100 1.4454 -0.3180 39900TIP3 H276275 1.158 3.144 1.497 -0.2106 0.3619 1.0623 39901TIP3 OH276276 3.441 2.251 2.896 -0.4787 0.0599 -0.0218 39901TIP3 H176277 3.422 2.312 2.825 0.1954 0.4680 0.1460 39901TIP3 H276278 3.491 2.302 2.960 0.5828 -0.8131 -0.1315 39902TIP3 OH276279 11.120 10.046 8.312 0.5374 0.2527 0.0510 39902TIP3 H176280 11.054 10.009 8.253 1.4509 -0.8480 -0.3199 39902TIP3 H276281 11.128 10.137 8.284 -0.2647 0.1886 -0.4160 39903TIP3 OH276282 6.304 2.442 12.475 -0.1439 0.4213 0.4829 39903TIP3 H176283 6.302 2.535 12.450 1.5274 0.4081 0.1816 39903TIP3 H276284 6.330 2.397 12.395 0.0014 -0.2060 0.8819 39904TIP3 OH276285 4.851 0.996 4.345 0.2480 0.2015 -0.0963 39904TIP3 H176286 4.793 1.072 4.347 1.6928 1.3253 -0.0328 39904TIP3 H276287 4.887 0.991 4.433 1.1005 0.1761 -0.4436 39905TIP3 OH276288 0.927 2.933 10.528 0.1824 -0.4723 0.6479 39905TIP3 H176289 0.860 2.925 10.596 -0.8993 0.9825 -0.1873 39905TIP3 H276290 0.881 2.911 10.447 0.3876 1.6050 -0.0754 39906TIP3 OH276291 5.968 4.556 0.468 -0.4657 0.1818 0.3318 39906TIP3 H176292 5.979 4.504 0.388 -0.2541 -0.4742 0.7845 39906TIP3 H276293 5.911 4.628 0.442 0.1253 0.3425 -0.5823 39907TIP3 OH276294 8.865 3.977 0.259 0.1121 0.1589 -0.0428 39907TIP3 H176295 8.885 4.057 0.309 1.0262 -0.8783 1.3534 39907TIP3 H276296 8.930 3.914 0.290 0.7190 -0.5581 -2.6026 39908TIP3 OH276297 10.310 0.579 1.292 0.1117 -0.4938 0.3926 39908TIP3 H176298 10.331 0.527 1.369 -1.4308 0.0593 1.2285 39908TIP3 H276299 10.230 0.540 1.257 -0.2414 0.4087 0.1693 39909TIP3 OH276300 0.425 8.673 11.208 -0.0186 -0.1923 -0.2317 39909TIP3 H176301 0.484 8.736 11.249 -0.1967 -0.5856 0.6629 39909TIP3 H276302 0.447 8.675 11.115 0.8959 0.1934 -0.0133 39910TIP3 OH276303 7.377 9.249 11.190 -0.3482 0.4510 -0.2519 39910TIP3 H176304 7.301 9.221 11.140 0.0672 -1.1501 -0.0424 39910TIP3 H276305 7.368 9.206 11.275 0.8328 0.1154 -0.2689 39911TIP3 OH276306 2.017 2.476 11.206 0.0627 -0.2996 0.6106 39911TIP3 H176307 2.063 2.518 11.133 1.3528 -2.0448 0.3632 39911TIP3 H276308 1.925 2.477 11.179 0.3304 0.4343 -0.3413 39912TIP3 OH276309 4.270 7.918 3.568 -0.0869 0.3623 0.1981 39912TIP3 H176310 4.209 7.860 3.522 1.3655 0.6999 -2.3741 39912TIP3 H276311 4.356 7.890 3.538 0.8662 1.7225 1.5209 39913TIP3 OH276312 6.388 1.386 3.701 0.2812 0.1259 0.3983 39913TIP3 H176313 6.336 1.320 3.748 1.3029 0.3025 1.8495 39913TIP3 H276314 6.357 1.470 3.736 1.2962 0.2439 1.0702 39914TIP3 OH276315 11.544 0.485 9.514 -0.5909 0.0566 -0.5350 39914TIP3 H176316 11.487 0.418 9.477 0.7323 -1.2792 -0.2553 39914TIP3 H276317 11.497 0.567 9.501 -1.5078 -0.7231 -2.4135 39915TIP3 OH276318 3.136 5.295 10.627 -0.2387 -0.3945 -0.0238 39915TIP3 H176319 3.228 5.318 10.639 0.1876 -2.2835 0.5065 39915TIP3 H276320 3.119 5.313 10.535 0.7987 -0.5010 -0.2449 39916TIP3 OH276321 7.480 1.273 10.604 0.4658 0.1889 -0.7704 39916TIP3 H176322 7.547 1.206 10.616 0.6078 0.4567 -0.0593 39916TIP3 H276323 7.514 1.351 10.648 -1.1605 -0.2246 1.4237 39917TIP3 OH276324 6.624 2.217 9.848 0.0636 0.1301 -0.3634 39917TIP3 H176325 6.640 2.291 9.908 -0.2734 -0.0672 -0.0249 39917TIP3 H276326 6.622 2.140 9.905 0.6349 -0.1750 -0.7410 39918TIP3 OH276327 0.936 4.681 4.716 0.2691 -0.3655 -0.1149 39918TIP3 H176328 0.971 4.749 4.774 0.5192 -1.0950 0.5956 39918TIP3 H276329 1.006 4.616 4.709 0.5973 0.1139 -1.9603 39919TIP3 OH276330 4.286 2.307 3.267 -0.0907 -0.1738 0.3252 39919TIP3 H176331 4.332 2.378 3.221 -0.8669 0.8496 1.0773 39919TIP3 H276332 4.246 2.350 3.342 -2.6766 -0.9301 -0.5271 39920TIP3 OH276333 0.487 1.891 9.022 -0.3199 0.0659 0.1201 39920TIP3 H176334 0.550 1.835 8.978 0.1758 1.5620 -1.1375 39920TIP3 H276335 0.493 1.866 9.114 3.0980 1.0452 0.2804 39921TIP3 OH276336 9.934 5.883 0.456 0.1098 -0.5098 -0.1823 39921TIP3 H176337 9.861 5.939 0.481 0.3124 -0.3505 0.0566 39921TIP3 H276338 9.940 5.891 0.361 -0.5128 -0.9248 -0.2617 39922TIP3 OH276339 7.030 7.982 8.352 0.3379 -0.3936 0.7463 39922TIP3 H176340 7.098 8.037 8.313 -0.7862 1.2345 1.0080 39922TIP3 H276341 6.957 7.987 8.291 0.3140 -1.9154 0.6065 39923TIP3 OH276342 11.296 1.472 10.197 0.5121 0.4791 -0.0120 39923TIP3 H176343 11.339 1.386 10.190 0.3956 0.4583 -0.4848 39923TIP3 H276344 11.214 1.454 10.242 1.0893 0.5540 1.1197 39924TIP3 OH276345 6.592 6.441 3.511 0.1124 0.1768 -0.2680 39924TIP3 H176346 6.613 6.517 3.456 0.4130 -0.2195 -0.7176 39924TIP3 H276347 6.498 6.446 3.525 -0.0404 0.0848 -1.1496 39925TIP3 OH276348 0.055 7.043 4.577 -0.3393 0.4255 -0.0090 39925TIP3 H176349 0.039 7.130 4.541 -0.8760 0.8013 1.0893 39925TIP3 H276350 -0.030 6.999 4.572 -0.4312 0.4952 0.7900 39926TIP3 OH276351 8.982 6.614 12.129 0.4447 0.2255 -0.1347 39926TIP3 H176352 9.013 6.533 12.169 -1.2733 -0.1626 0.5066 39926TIP3 H276353 9.060 6.654 12.092 1.3249 -1.7867 -0.6026 39927TIP3 OH276354 0.746 7.255 11.517 0.2082 0.3946 0.0430 39927TIP3 H176355 0.811 7.189 11.491 -0.4972 -0.0960 -0.5148 39927TIP3 H276356 0.792 7.339 11.508 0.6424 0.0816 -0.7171 39928TIP3 OH276357 10.346 3.191 2.491 -0.1585 0.5965 -0.8268 39928TIP3 H176358 10.277 3.206 2.426 -0.7060 -0.8022 -0.6021 39928TIP3 H276359 10.317 3.114 2.539 -0.1438 2.0192 1.6050 39929TIP3 OH276360 4.384 2.958 2.854 0.3449 -0.3509 -0.3019 39929TIP3 H176361 4.329 3.034 2.838 0.0216 -0.3553 0.7020 39929TIP3 H276362 4.417 2.971 2.943 -3.1704 -3.4159 1.7341 39930TIP3 OH276363 2.959 0.038 12.726 -0.8857 -0.2378 -0.1795 39930TIP3 H176364 2.927 -0.026 12.663 -0.9787 1.4519 -1.9402 39930TIP3 H276365 3.048 0.058 12.697 -0.7730 0.2413 0.4743 39931TIP3 OH276366 4.702 9.182 10.414 0.0128 -0.1720 -0.3070 39931TIP3 H176367 4.642 9.175 10.340 -0.4502 1.6101 -0.1441 39931TIP3 H276368 4.786 9.206 10.374 -0.4531 1.7118 -0.2245 39932TIP3 OH276369 1.824 3.500 11.388 0.2315 -0.4071 0.2881 39932TIP3 H176370 1.802 3.592 11.405 -0.2335 -0.6321 0.9509 39932TIP3 H276371 1.915 3.503 11.357 -0.4603 0.4699 -1.8216 39933TIP3 OH276372 5.090 8.292 0.302 -0.1389 -0.2018 0.3825 39933TIP3 H176373 5.119 8.252 0.220 -2.0454 0.2315 -0.5665 39933TIP3 H276374 5.043 8.221 0.347 0.1720 -0.2063 0.6981 39934TIP3 OH276375 5.297 7.043 12.663 -0.7010 -0.7036 -0.4284 39934TIP3 H176376 5.224 7.043 12.724 -0.5483 -1.9947 -0.2298 39934TIP3 H276377 5.362 6.985 12.703 0.6591 0.7936 -0.3577 39935TIP3 OH276378 10.415 2.202 8.914 0.1557 0.5936 -0.2069 39935TIP3 H176379 10.491 2.177 8.966 -0.0506 -1.0654 -0.6457 39935TIP3 H276380 10.431 2.164 8.828 -0.5294 1.4282 -0.7246 39936TIP3 OH276381 5.106 4.562 2.066 0.2109 -0.0362 -0.5099 39936TIP3 H176382 5.051 4.501 2.115 0.8529 0.3259 0.6811 39936TIP3 H276383 5.176 4.508 2.031 -0.2407 -0.2916 -1.0377 39937TIP3 OH276384 10.438 2.559 3.877 0.6537 0.2279 -0.8129 39937TIP3 H176385 10.386 2.480 3.862 0.6295 -0.0346 0.4893 39937TIP3 H276386 10.477 2.545 3.963 -1.6404 2.8282 0.8401 39938TIP3 OH276387 8.553 1.852 9.962 0.2147 0.6139 -0.1470 39938TIP3 H176388 8.612 1.925 9.980 -1.0053 1.6490 -0.1805 39938TIP3 H276389 8.574 1.788 10.030 1.8647 0.6188 -0.6057 39939TIP3 OH276390 4.774 11.900 3.851 -0.7175 0.1937 -0.2217 39939TIP3 H176391 4.730 11.960 3.911 0.0033 -0.5337 1.0684 39939TIP3 H276392 4.811 11.832 3.907 -0.5430 -0.8536 -1.5474 39940TIP3 OH276393 8.305 5.648 4.666 0.2699 0.0336 0.3123 39940TIP3 H176394 8.327 5.721 4.723 1.3733 0.2330 -0.3403 39940TIP3 H276395 8.389 5.606 4.647 0.1270 0.7018 -2.1448 39941TIP3 OH276396 6.135 4.468 11.207 -0.6926 0.6290 -0.1719 39941TIP3 H176397 6.100 4.417 11.134 -0.0048 -0.4413 0.2337 39941TIP3 H276398 6.058 4.509 11.246 -2.1349 -3.9899 2.5310 39942TIP3 OH276399 10.341 7.212 1.149 -0.6282 -0.1693 -0.0781 39942TIP3 H176400 10.301 7.223 1.062 0.6893 0.4527 -0.6450 39942TIP3 H276401 10.268 7.194 1.207 -1.5983 -0.1710 -1.2520 39943TIP3 OH276402 7.413 9.506 3.009 -0.2825 0.4050 0.1302 39943TIP3 H176403 7.452 9.449 3.075 -0.1734 0.6516 0.2787 39943TIP3 H276404 7.488 9.546 2.964 -0.3390 1.8054 1.2104 39944TIP3 OH276405 4.618 8.369 9.849 0.2064 -0.5256 0.3888 39944TIP3 H176406 4.579 8.377 9.936 0.0505 -0.2777 0.2964 39944TIP3 H276407 4.602 8.454 9.808 0.8930 -0.4021 0.3693 39945TIP3 OH276408 3.801 9.371 11.555 0.6504 -0.0985 -0.3633 39945TIP3 H176409 3.785 9.388 11.647 0.4162 -2.5285 0.1294 39945TIP3 H276410 3.872 9.306 11.555 -2.1465 -3.4419 -1.5613 39946TIP3 OH276411 6.197 9.398 2.350 0.1224 -0.0957 -0.2490 39946TIP3 H176412 6.212 9.419 2.442 -0.6003 1.8232 -0.5199 39946TIP3 H276413 6.180 9.483 2.309 -0.9927 -1.0631 -1.8826 39947TIP3 OH276414 10.530 4.273 9.109 0.5313 0.3785 -0.0124 39947TIP3 H176415 10.521 4.348 9.167 -1.1117 0.6817 -0.6061 39947TIP3 H276416 10.610 4.291 9.059 -0.3035 2.2279 -0.7862 39948TIP3 OH276417 5.388 8.118 0.894 0.3732 -0.2591 -0.2925 39948TIP3 H176418 5.349 8.151 0.813 0.6785 -0.8084 -0.6674 39948TIP3 H276419 5.428 8.035 0.869 0.5527 -0.3850 0.4036 39949TIP3 OH276420 9.896 1.079 2.153 -0.1644 0.5748 0.0155 39949TIP3 H176421 9.803 1.066 2.169 0.0798 -1.7881 -0.0559 39949TIP3 H276422 9.933 1.098 2.240 -0.5010 -0.1201 0.3145 39950TIP3 OH276423 7.939 1.195 2.710 -0.3732 0.0151 0.0660 39950TIP3 H176424 7.941 1.270 2.651 0.1320 3.4075 3.9428 39950TIP3 H276425 7.860 1.207 2.762 -0.4684 -2.4538 0.6098 39951TIP3 OH276426 7.753 8.888 8.406 -0.5581 0.0031 0.5098 39951TIP3 H176427 7.696 8.813 8.392 -0.5340 0.0257 0.2846 39951TIP3 H276428 7.827 8.854 8.456 0.0675 -0.3941 -0.6585 39952TIP3 OH276429 11.710 3.609 2.436 0.5121 -0.1824 -0.7354 39952TIP3 H176430 11.779 3.567 2.384 0.2614 -1.0797 -0.3643 39952TIP3 H276431 11.650 3.646 2.372 0.7426 -0.3850 -1.0737 39953TIP3 OH276432 0.670 11.143 11.110 0.1328 0.6722 -0.4122 39953TIP3 H176433 0.605 11.078 11.082 1.6248 -0.6261 -0.9944 39953TIP3 H276434 0.644 11.224 11.065 -0.2708 -0.1756 -1.7453 39954TIP3 OH276435 2.787 10.726 10.654 0.3079 -0.6488 -0.2473 39954TIP3 H176436 2.878 10.726 10.626 0.4288 -2.5811 -0.0160 39954TIP3 H276437 2.758 10.636 10.641 -1.7513 0.0357 -0.8296 39955TIP3 OH276438 10.390 10.409 8.647 -0.3075 -1.0750 -0.2824 39955TIP3 H176439 10.308 10.380 8.685 -0.6018 -1.2382 -1.0179 39955TIP3 H276440 10.372 10.416 8.553 0.4495 -0.8836 -0.4237 39956TIP3 OH276441 6.506 9.232 0.301 -0.0838 0.1419 -0.0484 39956TIP3 H176442 6.487 9.307 0.358 -1.7849 0.0027 -0.3567 39956TIP3 H276443 6.439 9.238 0.232 -0.4974 -1.8474 0.1342 39957TIP3 OH276444 4.787 11.809 2.769 0.0595 -0.1438 -0.2664 39957TIP3 H176445 4.800 11.900 2.797 -0.0730 -0.5415 1.1865 39957TIP3 H276446 4.701 11.785 2.802 -0.8038 -0.1957 -2.4218 39958TIP3 OH276447 7.291 11.190 8.327 0.3518 0.0790 -0.3144 39958TIP3 H176448 7.324 11.122 8.269 1.0536 -0.3433 0.5419 39958TIP3 H276449 7.272 11.144 8.409 -0.8169 0.6191 -0.2704 39959TIP3 OH276450 2.500 4.232 2.760 -0.1365 0.1197 -0.3092 39959TIP3 H176451 2.592 4.205 2.761 -0.7611 -2.3979 2.1226 39959TIP3 H276452 2.467 4.202 2.675 1.0529 0.0707 -0.7664 39960TIP3 OH276453 2.916 4.314 10.529 0.3478 0.1305 -0.2215 39960TIP3 H176454 2.863 4.392 10.512 0.3360 0.2468 0.3331 39960TIP3 H276455 3.005 4.340 10.509 0.3213 0.2262 -0.2142 39961TIP3 OH276456 4.775 6.286 2.583 -0.2554 -0.0295 -0.6235 39961TIP3 H176457 4.734 6.218 2.637 -1.0378 1.6859 1.0299 39961TIP3 H276458 4.771 6.251 2.494 0.0964 -2.4845 0.2396 39962TIP3 OH276459 3.117 9.890 9.926 0.0556 -0.2770 0.2249 39962TIP3 H176460 3.034 9.883 9.879 -0.5051 -1.1159 1.2887 39962TIP3 H276461 3.162 9.807 9.908 1.1954 0.6192 -1.2583 39963TIP3 OH276462 9.775 7.529 3.700 0.4402 -0.4440 0.1501 39963TIP3 H176463 9.707 7.472 3.665 0.2520 -0.8863 1.2030 39963TIP3 H276464 9.751 7.617 3.671 -0.0239 -0.7271 -0.3217 39964TIP3 OH276465 3.659 0.609 10.773 0.3013 0.0838 0.5887 39964TIP3 H176466 3.669 0.528 10.724 -1.1112 1.4967 -2.3046 39964TIP3 H276467 3.746 0.650 10.770 1.2851 -1.6327 2.9084 39965TIP3 OH276468 2.426 2.539 12.670 0.2575 -0.4857 -0.0627 39965TIP3 H176469 2.427 2.580 12.584 2.6546 -0.6490 -0.1591 39965TIP3 H276470 2.410 2.612 12.731 -1.9100 -0.4322 -0.5853 39966TIP3 OH276471 7.262 6.127 4.413 -0.3680 0.2055 0.0732 39966TIP3 H176472 7.229 6.039 4.392 -0.2910 0.2410 -0.1987 39966TIP3 H276473 7.277 6.125 4.507 2.5807 -1.0831 -0.3253 39967TIP3 OH276474 3.360 0.800 12.726 0.2534 0.7326 -0.0534 39967TIP3 H176475 3.442 0.850 12.725 -0.4719 1.9892 -1.6585 39967TIP3 H276476 3.386 0.710 12.706 1.1887 1.2097 -1.0807 39968TIP3 OH276477 4.370 5.065 0.605 0.6171 0.1646 0.2447 39968TIP3 H176478 4.447 5.043 0.658 0.5632 0.7605 0.5795 39968TIP3 H276479 4.296 5.052 0.664 0.4542 -0.3817 -0.0697 39969TIP3 OH276480 7.099 8.934 12.079 -0.1267 0.6969 -0.2797 39969TIP3 H176481 7.036 8.914 12.010 0.9288 -2.9558 -0.4072 39969TIP3 H276482 7.165 8.865 12.071 2.2651 2.5624 1.7865 39970TIP3 OH276483 6.414 7.040 2.872 0.1633 0.5585 -0.1268 39970TIP3 H176484 6.502 7.034 2.833 -0.3387 0.2981 -1.2478 39970TIP3 H276485 6.389 7.131 2.858 -0.4636 0.2042 -1.4435 39971TIP3 OH276486 6.719 0.694 1.919 0.4512 -0.5728 -0.1363 39971TIP3 H176487 6.632 0.683 1.958 1.1331 -0.9065 1.3300 39971TIP3 H276488 6.753 0.605 1.911 0.1345 -0.5720 -2.0318 39972TIP3 OH276489 0.528 1.679 1.700 0.0833 0.3316 -0.0010 39972TIP3 H176490 0.616 1.663 1.665 0.1517 1.9546 -0.6720 39972TIP3 H276491 0.541 1.681 1.795 0.6916 0.1104 -0.0734 39973TIP3 OH276492 10.920 6.642 8.175 0.4990 -0.2306 0.1004 39973TIP3 H176493 10.993 6.589 8.206 0.9884 1.6508 2.5260 39973TIP3 H276494 10.958 6.698 8.107 0.5625 -1.2376 -0.7138 39974TIP3 OH276495 5.291 5.387 2.418 0.1117 -0.0722 0.2168 39974TIP3 H176496 5.340 5.469 2.423 0.6442 -0.2123 -1.7152 39974TIP3 H276497 5.352 5.320 2.448 0.5243 -0.0228 -0.4762 39975TIP3 OH276498 9.977 9.556 2.609 0.0921 0.7421 -1.0225 39975TIP3 H176499 9.948 9.572 2.699 -0.6400 -1.7438 -0.7372 39975TIP3 H276500 9.951 9.634 2.561 -3.9750 0.2354 -0.0383 39976TIP3 OH276501 1.869 1.431 3.371 0.1510 0.6484 -0.4675 39976TIP3 H176502 1.923 1.469 3.441 0.0784 -0.2633 0.0986 39976TIP3 H276503 1.897 1.339 3.366 1.5692 1.0965 -2.9752 39977TIP3 OH276504 9.360 6.067 8.080 0.1076 -0.2776 -0.0621 39977TIP3 H176505 9.275 6.106 8.060 0.6920 0.0794 -2.0408 39977TIP3 H276506 9.347 5.973 8.064 -0.4142 -0.5257 1.5853 39978TIP3 OH276507 11.702 3.925 4.252 -0.1616 0.5835 0.5653 39978TIP3 H176508 11.725 3.850 4.306 1.0287 0.4710 -0.0683 39978TIP3 H276509 11.752 3.913 4.171 -0.9976 1.3619 -0.0835 39979TIP3 OH276510 8.653 2.849 4.094 0.2559 0.3978 -0.6200 39979TIP3 H176511 8.716 2.842 4.022 -0.0358 0.4458 -0.8818 39979TIP3 H276512 8.641 2.943 4.106 2.7657 0.5389 1.6610 39980TIP3 OH276513 5.139 9.910 10.502 -0.0431 0.6091 -0.5912 39980TIP3 H176514 5.225 9.866 10.499 -1.0873 -1.8977 1.8703 39980TIP3 H276515 5.147 9.974 10.573 -0.7196 -1.1357 1.1582 39981TIP3 OH276516 11.581 1.685 12.020 -0.3143 -0.5402 0.0672 39981TIP3 H176517 11.551 1.770 11.989 -1.2568 -0.0194 2.2716 39981TIP3 H276518 11.662 1.669 11.971 -0.9010 0.9036 -1.4612 39982TIP3 OH276519 1.153 10.073 9.486 0.1527 -0.4376 -0.0910 39982TIP3 H176520 1.119 10.162 9.493 -1.5246 -1.0132 -0.3218 39982TIP3 H276521 1.248 10.083 9.480 -0.1225 1.4823 -2.5863 39983TIP3 OH276522 7.008 3.494 9.131 -0.2851 0.3428 -0.2524 39983TIP3 H176523 7.019 3.416 9.076 -1.6491 0.0894 -0.2094 39983TIP3 H276524 7.097 3.523 9.149 0.3204 -1.7700 0.5168 39984TIP3 OH276525 7.654 2.001 1.410 0.1046 -0.6953 0.7361 39984TIP3 H176526 7.667 1.948 1.488 0.7837 -0.9469 0.4617 39984TIP3 H276527 7.625 2.086 1.443 -0.4926 -1.0686 1.2065 39985TIP3 OH276528 2.127 11.046 3.135 0.3166 0.2411 -0.4980 39985TIP3 H176529 2.078 11.108 3.189 0.5163 -0.6779 0.7778 39985TIP3 H276530 2.176 11.102 3.074 0.4317 1.3549 0.5625 39986TIP3 OH276531 2.666 6.601 9.970 0.1305 0.1435 -0.1522 39986TIP3 H176532 2.625 6.676 9.927 -0.0971 -0.3692 -0.8390 39986TIP3 H276533 2.601 6.570 10.033 -1.2064 -1.6002 -2.2790 39987TIP3 OH276534 8.872 0.984 11.856 0.1180 -0.3139 -0.0463 39987TIP3 H176535 8.829 0.977 11.771 1.1931 -1.9099 -0.4853 39987TIP3 H276536 8.816 0.933 11.915 0.8657 -1.6248 -0.4293 39988TIP3 OH276537 5.141 11.420 0.109 0.0600 0.0596 -0.5394 39988TIP3 H176538 5.094 11.433 0.191 -0.8101 0.2985 -1.0647 39988TIP3 H276539 5.188 11.502 0.096 -0.2357 0.2283 -0.5522 39989TIP3 OH276540 11.554 3.298 11.186 0.0147 0.3066 -0.4415 39989TIP3 H176541 11.473 3.266 11.227 0.2758 -0.4486 -0.4886 39989TIP3 H276542 11.531 3.385 11.152 -1.4660 -0.7413 -2.3861 39990TIP3 OH276543 0.880 1.747 9.408 0.0300 -0.0653 0.4166 39990TIP3 H176544 0.936 1.816 9.443 0.5152 -0.5933 0.7084 39990TIP3 H276545 0.913 1.733 9.319 0.0819 -0.0737 0.4368 39991TIP3 OH276546 5.989 0.680 0.352 0.3622 0.2730 -0.3166 39991TIP3 H176547 6.038 0.711 0.275 0.8274 -0.0697 -0.1635 39991TIP3 H276548 6.056 0.646 0.411 0.3451 3.0679 1.5039 39992TIP3 OH276549 3.083 11.612 3.624 -0.6717 0.4671 0.1197 39992TIP3 H176550 3.085 11.548 3.695 -1.1600 -2.3329 -2.1705 39992TIP3 H276551 2.992 11.611 3.594 -0.2702 0.7628 -1.1676 39993TIP3 OH276552 2.522 10.626 5.190 0.1697 0.2236 -0.0898 39993TIP3 H176553 2.556 10.549 5.237 -0.2120 1.1716 1.8310 39993TIP3 H276554 2.600 10.668 5.154 0.5106 -0.3346 -0.0243 39994TIP3 OH276555 4.997 11.163 9.149 -0.0817 0.5902 0.0616 39994TIP3 H176556 5.010 11.068 9.149 -1.6585 0.1242 -4.1187 39994TIP3 H276557 4.905 11.174 9.175 -0.7873 0.5670 -2.1847 39995TIP3 OH276558 3.550 8.785 11.411 -0.2712 0.5083 -0.0220 39995TIP3 H176559 3.643 8.807 11.415 -0.1748 0.2355 -0.7332 39995TIP3 H276560 3.521 8.817 11.326 -0.1552 -1.9346 -1.0479 39996TIP3 OH276561 4.217 5.978 9.445 0.3291 -0.4232 -0.0210 39996TIP3 H176562 4.263 5.896 9.424 0.7026 -0.0025 -0.8810 39996TIP3 H276563 4.208 6.023 9.361 0.7377 0.7456 0.5378 39997TIP3 OH276564 8.783 3.910 10.264 0.0099 0.0568 0.4236 39997TIP3 H176565 8.778 3.816 10.284 0.1058 0.1705 1.0065 39997TIP3 H276566 8.864 3.939 10.306 0.6299 0.1528 -0.8150 39998TIP3 OH276567 0.598 6.236 10.967 0.2183 -0.4121 0.0997 39998TIP3 H176568 0.554 6.307 10.920 2.6516 -0.0169 -1.7932 39998TIP3 H276569 0.628 6.177 10.898 2.2200 -0.8625 1.2813 39999TIP3 OH276570 3.297 1.588 2.619 -0.2438 0.3345 -0.3377 39999TIP3 H176571 3.299 1.649 2.545 -1.2227 0.2495 -0.4487 39999TIP3 H276572 3.203 1.576 2.638 -0.1773 -2.3109 -1.2958 40000TIP3 OH276573 0.795 10.510 10.629 -0.0854 0.2914 0.2112 40000TIP3 H176574 0.721 10.459 10.664 -0.1329 -0.1065 -0.4392 40000TIP3 H276575 0.754 10.585 10.586 -0.4506 -1.4760 -2.9045 40001TIP3 OH276576 0.639 3.314 2.214 -0.1685 -0.1625 0.8643 40001TIP3 H176577 0.727 3.278 2.213 0.1086 0.4946 0.2261 40001TIP3 H276578 0.581 3.238 2.217 0.4002 -0.6332 0.0629 40002TIP3 OH276579 10.843 0.054 2.861 0.8156 0.1952 -0.3926 40002TIP3 H176580 10.815 0.143 2.881 -1.1155 -1.0118 3.1002 40002TIP3 H276581 10.928 0.046 2.903 0.5370 0.1188 0.1640 40003TIP3 OH276582 8.482 1.190 1.644 0.2328 0.3928 0.1108 40003TIP3 H176583 8.471 1.225 1.556 0.4006 0.4205 0.1003 40003TIP3 H276584 8.498 1.097 1.631 -0.3085 0.2898 0.1436 40004TIP3 OH276585 10.323 2.608 0.314 -1.0075 -0.1191 0.3861 40004TIP3 H176586 10.304 2.571 0.400 -0.3357 1.2887 1.1819 40004TIP3 H276587 10.250 2.580 0.259 -2.2975 0.2813 1.8259 40005TIP3 OH276588 10.727 1.345 3.446 0.2710 0.4594 0.4931 40005TIP3 H176589 10.711 1.420 3.503 -0.8535 1.3881 -0.9825 40005TIP3 H276590 10.652 1.288 3.460 1.6391 -0.9979 2.4265 40006TIP3 OH276591 11.745 2.818 2.616 0.1907 0.4516 0.2200 40006TIP3 H176592 11.711 2.797 2.529 -1.2555 -1.1559 1.0928 40006TIP3 H276593 11.807 2.748 2.635 0.7237 0.9594 0.3623 40007TIP3 OH276594 3.027 6.084 0.473 -0.4232 -0.6252 -0.0269 40007TIP3 H176595 2.947 6.038 0.495 -0.9548 0.5112 0.5087 40007TIP3 H276596 3.012 6.118 0.385 -0.6594 -0.1492 0.1950 40008TIP3 OH276597 5.272 4.380 2.764 0.0785 -0.0974 0.6982 40008TIP3 H176598 5.270 4.468 2.803 -0.3043 0.0024 0.4537 40008TIP3 H276599 5.294 4.322 2.837 0.6374 0.2321 0.8058 40009TIP3 OH276600 6.507 8.113 11.891 0.4751 0.1397 0.5699 40009TIP3 H176601 6.435 8.142 11.834 0.0154 -1.8459 0.0663 40009TIP3 H276602 6.467 8.101 11.977 -0.1204 -2.0439 0.0399 40010TIP3 OH276603 8.193 4.553 2.411 0.2925 -0.0445 0.0530 40010TIP3 H176604 8.160 4.586 2.327 1.2013 -0.3646 -0.4468 40010TIP3 H276605 8.177 4.459 2.408 -1.4687 0.1803 1.0969 40011TIP3 OH276606 3.530 2.718 11.928 0.2894 -0.1332 -0.4106 40011TIP3 H176607 3.567 2.805 11.942 0.7015 -0.5538 1.4813 40011TIP3 H276608 3.439 2.726 11.954 -0.3516 0.2619 -2.5550 40012TIP3 OH276609 10.207 10.850 12.460 -0.3675 -0.5858 0.1471 40012TIP3 H176610 10.226 10.765 12.419 0.1519 -0.0085 -0.8606 40012TIP3 H276611 10.147 10.829 12.531 0.6549 -1.9414 0.6597 40013TIP3 OH276612 2.447 2.326 10.757 0.5793 -0.1538 0.4762 40013TIP3 H176613 2.362 2.283 10.762 1.2732 -2.2997 -2.8676 40013TIP3 H276614 2.461 2.361 10.845 -3.1262 -0.8065 1.5169 40014TIP3 OH276615 6.884 3.889 3.864 0.3922 -0.4900 0.2065 40014TIP3 H176616 6.958 3.830 3.849 -0.3092 -2.8108 4.2840 40014TIP3 H276617 6.909 3.940 3.941 -0.6935 1.6953 -0.8110 40015TIP3 OH276618 4.389 2.742 11.314 0.1088 -0.2088 -0.1353 40015TIP3 H176619 4.471 2.771 11.274 -0.2381 0.5954 -0.2792 40015TIP3 H276620 4.356 2.820 11.359 -1.4407 -0.0212 -1.5106 40016TIP3 OH276621 5.591 3.785 3.409 -0.3781 -0.8600 0.2277 40016TIP3 H176622 5.677 3.782 3.367 0.1514 2.4649 0.8142 40016TIP3 H276623 5.610 3.785 3.503 -1.0959 -1.1787 0.3800 40017TIP3 OH276624 0.228 9.502 0.034 -0.0245 -0.3546 -0.3497 40017TIP3 H176625 0.313 9.460 0.022 -0.1139 -0.4946 -0.5103 40017TIP3 H276626 0.248 9.587 0.073 0.3142 0.2370 -1.7411 40018TIP3 OH276627 10.778 1.966 2.701 -0.2745 0.0949 -0.5506 40018TIP3 H176628 10.816 1.902 2.641 2.9620 1.1220 0.1638 40018TIP3 H276629 10.750 1.914 2.776 1.9070 -0.6398 -0.1538 40019TIP3 OH276630 7.956 5.636 10.778 0.2366 0.2474 0.6078 40019TIP3 H176631 8.003 5.665 10.855 0.7195 2.9725 -0.6192 40019TIP3 H276632 8.008 5.562 10.744 1.7307 1.0140 1.1636 40020TIP3 OH276633 3.660 0.318 3.792 0.4820 -0.8821 0.0915 40020TIP3 H176634 3.702 0.329 3.707 -1.4161 -0.4563 -0.8448 40020TIP3 H276635 3.719 0.361 3.854 -0.1101 2.6806 -1.6130 40021TIP3 OH276636 0.556 3.251 3.822 -0.0883 -0.3497 0.0546 40021TIP3 H176637 0.620 3.230 3.890 -0.5908 0.4572 0.8060 40021TIP3 H276638 0.494 3.309 3.866 -1.5677 -1.4256 -0.5520 40022TIP3 OH276639 6.795 11.348 11.303 -0.1124 0.3341 -0.2477 40022TIP3 H176640 6.815 11.255 11.316 2.7088 0.7982 -0.8138 40022TIP3 H276641 6.771 11.380 11.391 1.5900 -0.3442 0.4975 40023TIP3 OH276642 4.613 3.300 0.164 -0.3483 0.4073 -0.0676 40023TIP3 H176643 4.696 3.258 0.185 0.3502 2.0282 0.6132 40023TIP3 H276644 4.611 3.378 0.219 -2.5459 0.1940 0.2665 40024TIP3 OH276645 0.406 5.234 11.528 -0.2290 -0.5920 -0.3691 40024TIP3 H176646 0.384 5.271 11.613 1.3049 -1.9672 0.6872 40024TIP3 H276647 0.448 5.306 11.481 0.3142 -0.2340 0.6340 40025TIP3 OH276648 8.945 1.992 9.935 0.0019 0.3087 0.6463 40025TIP3 H176649 8.986 1.910 9.960 -2.2512 -1.6379 -1.5458 40025TIP3 H276650 9.016 2.044 9.896 1.4430 -0.5635 2.0140 40026TIP3 OH276651 0.088 2.391 10.405 0.3571 0.0709 -0.1761 40026TIP3 H176652 0.179 2.365 10.414 0.5864 0.6804 -0.6407 40026TIP3 H276653 0.081 2.422 10.314 -0.1276 0.7247 0.0769 40027TIP3 OH276654 4.110 9.007 1.504 0.3555 0.6375 0.6355 40027TIP3 H176655 4.067 8.925 1.478 -0.4662 0.9035 1.1330 40027TIP3 H276656 4.104 9.007 1.600 0.8714 1.0063 0.6681 40028TIP3 OH276657 6.202 7.415 3.292 0.1058 0.2282 -0.7792 40028TIP3 H176658 6.129 7.430 3.231 -0.5090 2.8981 0.4788 40028TIP3 H276659 6.164 7.365 3.364 0.3181 -1.0785 -1.5494 40029TIP3 OH276660 11.008 1.623 11.791 0.0002 0.1961 0.1522 40029TIP3 H176661 11.011 1.604 11.885 0.5749 0.7292 0.2466 40029TIP3 H276662 11.095 1.657 11.771 0.0086 -0.2869 -0.6601 40030TIP3 OH276663 1.066 8.970 9.330 -0.3648 -0.3998 -0.4274 40030TIP3 H176664 1.059 8.888 9.282 0.2349 0.1731 -1.5186 40030TIP3 H276665 1.151 9.006 9.305 0.7884 -0.8879 2.3912 40031TIP3 OH276666 6.054 8.410 1.474 0.0429 -0.1676 -0.3054 40031TIP3 H176667 6.089 8.447 1.393 0.1761 1.4882 0.4850 40031TIP3 H276668 5.961 8.398 1.457 -0.0283 0.6801 -0.5344 40032TIP3 OH276669 5.486 4.652 2.352 0.3828 -0.9620 -0.1626 40032TIP3 H176670 5.452 4.653 2.263 -1.4369 0.0424 0.4872 40032TIP3 H276671 5.545 4.727 2.357 1.3802 -1.6767 -0.8031 40033TIP3 OH276672 1.124 9.940 2.125 -0.3922 0.4029 -0.2042 40033TIP3 H176673 1.110 10.003 2.196 -0.4022 0.7341 -0.4973 40033TIP3 H276674 1.212 9.960 2.094 0.8136 -1.6414 1.6158 40034TIP3 OH276675 0.269 0.217 12.352 -0.4617 -0.7194 0.0249 40034TIP3 H176676 0.334 0.164 12.398 -0.0418 -0.5837 -0.4053 40034TIP3 H276677 0.231 0.273 12.420 0.0121 -0.6611 0.2456 40035TIP3 OH276678 8.099 7.857 9.471 0.3604 -0.1238 0.2226 40035TIP3 H176679 8.041 7.854 9.547 -1.4384 -0.4928 -1.1008 40035TIP3 H276680 8.108 7.765 9.445 0.4441 0.0449 -0.3640 40036TIP3 OH276681 5.092 11.547 9.134 0.1415 -0.0456 -0.1788 40036TIP3 H176682 5.016 11.510 9.180 -0.9425 1.7628 -0.4239 40036TIP3 H276683 5.112 11.483 9.066 -0.9422 -0.7160 0.1006 40037TIP3 OH276684 6.868 2.299 3.499 -0.5740 -0.2878 -0.6422 40037TIP3 H176685 6.902 2.341 3.577 0.0135 -0.6636 -0.6916 40037TIP3 H276686 6.843 2.372 3.441 1.3917 0.0362 -1.1494 40038TIP3 OH276687 1.994 4.361 3.936 0.0309 0.5080 0.8313 40038TIP3 H176688 1.971 4.326 4.022 1.0317 0.9079 1.2817 40038TIP3 H276689 2.088 4.347 3.929 -0.0301 0.5342 -0.1842 40039TIP3 OH276690 5.227 1.773 0.746 -0.5567 -0.3574 0.4087 40039TIP3 H176691 5.264 1.847 0.699 0.4245 -0.9867 0.1596 40039TIP3 H276692 5.255 1.696 0.696 -0.7532 -0.9498 1.1869 40040TIP3 OH276693 10.791 6.211 0.330 -0.1304 0.1461 0.0934 40040TIP3 H176694 10.823 6.139 0.385 -0.2088 -0.0365 -0.0999 40040TIP3 H276695 10.860 6.223 0.265 0.4930 1.1076 0.8889 40041TIP3 OH276696 0.297 3.010 11.757 0.7850 0.6427 -1.0491 40041TIP3 H176697 0.352 2.954 11.810 -2.4314 -1.1769 0.7051 40041TIP3 H276698 0.244 2.950 11.704 0.2025 2.2322 -2.3818 40042TIP3 OH276699 11.818 5.466 3.693 0.1412 0.6296 -0.1476 40042TIP3 H176700 11.845 5.403 3.760 1.9573 3.1896 1.7512 40042TIP3 H276701 11.850 5.429 3.611 -0.1715 -1.5738 0.6590 40043TIP3 OH276702 0.727 11.137 12.327 0.5435 0.8086 -0.1654 40043TIP3 H176703 0.691 11.050 12.307 0.0534 1.2379 -1.2241 40043TIP3 H276704 0.752 11.132 12.419 -1.7564 0.3074 0.4881 40044TIP3 OH276705 10.721 6.736 0.428 0.2823 -0.4657 0.1282 40044TIP3 H176706 10.681 6.656 0.393 -1.5086 -0.4711 1.9915 40044TIP3 H276707 10.733 6.718 0.521 0.0571 1.3184 0.5402 40045TIP3 OH276708 11.371 9.947 3.092 0.1654 0.1383 -0.0537 40045TIP3 H176709 11.396 10.040 3.094 0.4913 0.0436 0.5940 40045TIP3 H276710 11.363 9.926 2.999 0.7643 0.6416 -0.2244 40046TIP3 OH276711 2.370 7.038 11.795 0.1289 0.0139 -0.4981 40046TIP3 H176712 2.420 6.959 11.814 -0.4674 -0.7759 -2.0526 40046TIP3 H276713 2.375 7.089 11.876 1.5434 -1.0451 0.1284 40047TIP3 OH276714 2.135 10.937 0.619 0.2974 0.1017 0.8388 40047TIP3 H176715 2.155 10.935 0.713 1.4295 1.1820 0.6517 40047TIP3 H276716 2.047 10.902 0.613 0.4868 -0.7260 2.2273 40048TIP3 OH276717 10.322 9.582 8.789 0.2310 -0.0057 -0.1945 40048TIP3 H176718 10.311 9.516 8.720 0.0231 -0.1356 -0.0366 40048TIP3 H276719 10.241 9.580 8.839 0.1690 0.4749 -0.2744 40049TIP3 OH276720 11.026 3.349 12.369 1.4282 -0.3736 0.0891 40049TIP3 H176721 11.101 3.334 12.312 0.4122 -1.0839 -1.1096 40049TIP3 H276722 11.019 3.444 12.376 2.7183 -0.2921 0.6417 40050TIP3 OH276723 2.140 7.945 0.903 0.6011 0.0973 0.3086 40050TIP3 H176724 2.170 7.854 0.906 0.4062 0.0412 0.8410 40050TIP3 H276725 2.071 7.945 0.836 0.8055 -0.0833 0.0975 40051TIP3 OH276726 2.469 4.172 8.099 0.2306 -0.2083 0.1569 40051TIP3 H176727 2.564 4.172 8.106 0.1552 -1.8596 1.8079 40051TIP3 H276728 2.438 4.187 8.189 -1.1046 0.9192 -0.4350 40052TIP3 OH276729 6.499 8.735 1.791 -0.2322 -0.6254 -0.4128 40052TIP3 H176730 6.478 8.673 1.722 1.2826 -1.8852 0.1793 40052TIP3 H276731 6.592 8.754 1.779 -0.1757 -0.1091 0.6697 40053TIP3 OH276732 8.345 10.055 8.244 -0.0365 -0.1925 -0.2705 40053TIP3 H176733 8.425 10.092 8.206 -0.0825 0.3952 0.1817 40053TIP3 H276734 8.305 10.128 8.291 -1.0767 -0.3630 -0.8649 40054TIP3 OH276735 10.012 11.422 2.202 -0.3007 0.1798 0.0922 40054TIP3 H176736 9.923 11.444 2.174 -0.3427 -1.3661 -1.1506 40054TIP3 H276737 10.055 11.507 2.213 -1.5645 0.9362 -0.5194 40055TIP3 OH276738 5.888 4.523 10.803 -0.0579 -0.5691 -0.5474 40055TIP3 H176739 5.897 4.497 10.711 1.2039 0.9034 -0.8917 40055TIP3 H276740 5.951 4.594 10.814 -0.3519 -0.5477 1.4144 40056TIP3 OH276741 10.077 6.673 12.446 -0.1192 -0.7094 -0.1891 40056TIP3 H176742 10.145 6.740 12.448 -0.4738 -0.3699 1.3560 40056TIP3 H276743 10.124 6.590 12.458 0.1007 -0.5435 0.0934 40057TIP3 OH276744 5.562 8.528 2.006 -0.0747 -0.2686 0.1432 40057TIP3 H176745 5.613 8.529 1.925 -0.7888 -2.2896 -0.4071 40057TIP3 H276746 5.496 8.460 1.991 -2.5513 1.7681 1.0611 40058TIP3 OH276747 3.154 8.020 1.211 0.1478 -0.5175 0.0063 40058TIP3 H176748 3.192 8.101 1.246 0.0821 -1.5625 2.8175 40058TIP3 H276749 3.219 7.985 1.151 0.5479 1.1467 -0.5747 40059TIP3 OH276750 3.940 2.590 0.343 -0.1795 0.2311 -0.0302 40059TIP3 H176751 3.998 2.609 0.269 -0.4561 -1.3372 -0.6775 40059TIP3 H276752 3.852 2.604 0.308 -0.4312 -2.4897 -0.6870 40060TIP3 OH276753 7.334 4.477 10.018 -0.1578 0.2640 -0.3669 40060TIP3 H176754 7.321 4.571 10.005 -1.0087 0.4787 1.5837 40060TIP3 H276755 7.246 4.443 10.032 0.3002 -0.3998 1.1794 40061TIP3 OH276756 7.936 7.768 12.483 -0.4238 0.5070 -0.2067 40061TIP3 H176757 7.911 7.782 12.392 -2.3502 -0.9534 0.0172 40061TIP3 H276758 7.959 7.675 12.488 -1.0626 0.3803 0.9005 40062TIP3 OH276759 9.172 7.089 11.505 -0.2211 0.0854 0.2985 40062TIP3 H176760 9.183 7.169 11.452 4.5406 -1.7548 -2.0698 40062TIP3 H276761 9.091 7.050 11.471 -0.9821 2.3369 -0.7064 40063TIP3 OH276762 10.436 11.816 1.331 -0.4122 0.0764 -0.1752 40063TIP3 H176763 10.444 11.754 1.404 -0.4578 1.6593 1.2201 40063TIP3 H276764 10.392 11.765 1.262 0.9523 -1.8911 0.3235 40064TIP3 OH276765 2.618 10.879 3.440 0.6626 -0.4154 0.2852 40064TIP3 H176766 2.617 10.937 3.363 -0.3770 -1.0422 -0.2057 40064TIP3 H276767 2.692 10.821 3.425 -0.9199 -2.1258 -1.5372 40065TIP3 OH276768 10.073 5.709 2.910 -0.1228 0.5305 0.4138 40065TIP3 H176769 10.051 5.778 2.972 -0.2594 0.6823 0.2028 40065TIP3 H276770 10.088 5.631 2.963 -0.4843 0.5990 0.6162 40066TIP3 OH276771 6.524 8.969 8.475 -0.7747 -0.5156 0.4872 40066TIP3 H176772 6.477 9.052 8.475 0.6670 0.4269 -2.0308 40066TIP3 H276773 6.457 8.903 8.457 -1.6953 0.2738 0.9432 40067TIP3 OH276774 10.522 9.384 12.818 -0.2952 0.1575 0.0163 40067TIP3 H176775 10.603 9.379 12.869 0.4014 -0.9137 -1.1363 40067TIP3 H276776 10.539 9.330 12.741 -2.6902 -1.4660 0.5303 40068TIP3 OH276777 4.020 2.880 9.072 0.0748 0.0335 -0.3595 40068TIP3 H176778 4.114 2.861 9.068 0.2734 0.7533 0.7179 40068TIP3 H276779 3.979 2.793 9.076 0.8336 -0.2798 1.7036 40069TIP3 OH276780 8.375 4.137 0.906 0.5044 -0.0201 -0.3295 40069TIP3 H176781 8.357 4.210 0.964 -0.1280 -1.1388 0.9313 40069TIP3 H276782 8.434 4.080 0.956 -1.2052 -1.7331 -0.1440 40070TIP3 OH276783 6.405 11.903 11.456 0.0430 0.2571 -0.2298 40070TIP3 H176784 6.431 11.811 11.447 1.1052 0.7082 -2.2973 40070TIP3 H276785 6.341 11.916 11.386 0.8900 1.4039 -0.8221 40071TIP3 OH276786 1.091 0.846 1.181 -0.2426 -0.1074 0.3769 40071TIP3 H176787 1.099 0.895 1.099 0.1232 -0.6669 0.0700 40071TIP3 H276788 1.071 0.913 1.247 -0.3663 0.3722 -0.1340 40072TIP3 OH276789 11.334 1.602 11.186 -0.6956 -0.0243 0.4041 40072TIP3 H176790 11.404 1.545 11.220 0.1277 1.1416 0.7052 40072TIP3 H276791 11.257 1.545 11.182 0.0638 -1.1161 0.8632 40073TIP3 OH276792 10.044 10.828 11.319 -0.3657 -0.3018 0.4129 40073TIP3 H176793 10.038 10.898 11.384 0.3489 0.1181 0.0368 40073TIP3 H276794 10.013 10.869 11.238 0.0053 -0.4292 0.2042 40074TIP3 OH276795 8.294 7.721 0.057 -0.1884 -0.2719 0.2987 40074TIP3 H176796 8.356 7.649 0.049 -0.1255 -0.3678 1.4710 40074TIP3 H276797 8.342 7.788 0.105 -1.0354 -0.3998 1.3388 40075TIP3 OH276798 9.922 0.842 1.813 -0.0968 -0.0796 0.5097 40075TIP3 H176799 9.998 0.852 1.870 0.0718 -0.6879 0.3967 40075TIP3 H276800 9.910 0.928 1.774 0.0033 0.2503 1.1883 40076TIP3 OH276801 4.977 5.855 9.009 0.4153 0.1936 -0.7376 40076TIP3 H176802 5.037 5.784 9.033 0.5544 0.3086 -0.7459 40076TIP3 H276803 4.895 5.832 9.052 0.3695 -0.1415 -1.0077 40077TIP3 OH276804 4.049 4.903 2.036 -0.1916 -0.3180 -0.3797 40077TIP3 H176805 4.062 4.814 2.070 1.0176 -0.5226 -1.2841 40077TIP3 H276806 3.964 4.900 1.993 -0.0164 -1.1541 -0.6978 40078TIP3 OH276807 8.301 2.065 12.039 0.2570 0.9658 0.3757 40078TIP3 H176808 8.347 2.004 12.096 0.6330 0.1134 -0.7961 40078TIP3 H276809 8.210 2.064 12.070 0.4084 0.3313 0.7950 40079TIP3 OH276810 5.218 1.235 8.298 -0.8384 -0.6331 -0.3196 40079TIP3 H176811 5.134 1.221 8.256 0.3171 -0.2658 -2.9557 40079TIP3 H276812 5.281 1.239 8.225 1.4552 -0.8706 1.5263 40080TIP3 OH276813 5.004 3.536 3.301 -0.0315 -0.3882 0.1458 40080TIP3 H176814 5.050 3.554 3.220 -1.4379 0.3160 -0.5212 40080TIP3 H276815 5.047 3.590 3.367 1.2018 -1.0702 -0.0786 40081TIP3 OH276816 8.110 2.329 10.701 -0.4924 -0.0079 -0.3882 40081TIP3 H176817 8.137 2.391 10.768 1.0843 1.1537 -2.0279 40081TIP3 H276818 8.019 2.308 10.724 -0.5745 1.7083 1.0880 40082TIP3 OH276819 2.657 1.363 4.427 1.0509 -0.3435 -0.0376 40082TIP3 H176820 2.709 1.307 4.369 0.7264 -0.6384 -0.0440 40082TIP3 H276821 2.592 1.304 4.465 0.3525 0.1375 -0.4683 40083TIP3 OH276822 2.670 10.584 4.185 -0.4281 0.7404 -0.5048 40083TIP3 H176823 2.655 10.560 4.276 0.8249 0.2338 -0.4186 40083TIP3 H276824 2.585 10.569 4.142 -0.6737 -0.3172 0.3039 40084TIP3 OH276825 2.768 6.229 3.671 0.2370 -0.3027 0.0614 40084TIP3 H176826 2.775 6.144 3.715 -1.4908 -1.0697 -1.0296 40084TIP3 H276827 2.715 6.282 3.730 0.7251 -0.2219 0.4261 40085TIP3 OH276828 1.639 6.741 11.563 -0.1921 -0.3336 -0.4025 40085TIP3 H176829 1.681 6.710 11.482 -0.1853 -0.7199 -0.2498 40085TIP3 H276830 1.613 6.662 11.609 -1.3657 -0.0978 -0.6306 40086TIP3 OH276831 4.535 4.244 11.703 -0.6237 -0.4497 -0.2820 40086TIP3 H176832 4.569 4.260 11.614 -0.3003 -0.1478 -0.1070 40086TIP3 H276833 4.461 4.304 11.711 1.1317 1.7487 0.6995 40087TIP3 OH276834 10.218 7.867 10.194 -0.6867 -0.0735 0.3845 40087TIP3 H176835 10.274 7.791 10.211 -0.7501 -0.1760 0.1330 40087TIP3 H276836 10.279 7.941 10.192 -0.6134 -0.1283 0.5328 40088TIP3 OH276837 8.426 7.365 11.675 0.6239 0.5500 0.3260 40088TIP3 H176838 8.361 7.412 11.727 -0.6464 -0.1796 -0.5323 40088TIP3 H276839 8.491 7.431 11.652 0.3907 1.2220 1.5070 40089TIP3 OH276840 6.412 6.111 2.963 0.6135 -0.7296 0.0030 40089TIP3 H176841 6.459 6.038 3.004 -1.1428 -1.6125 0.5454 40089TIP3 H276842 6.346 6.069 2.908 -0.1378 0.4622 -0.0394 40090TIP3 OH276843 1.233 4.210 1.256 0.5092 0.3099 0.6351 40090TIP3 H176844 1.278 4.274 1.202 0.9508 -1.0946 -0.7460 40090TIP3 H276845 1.299 4.143 1.274 -0.1928 -0.2505 1.2324 40091TIP3 OH276846 1.847 5.883 11.629 0.4123 0.3771 0.2931 40091TIP3 H176847 1.754 5.871 11.650 0.4478 0.2802 0.3957 40091TIP3 H276848 1.893 5.860 11.710 0.5240 0.4508 0.2501 40092TIP3 OH276849 8.582 9.479 2.634 0.3893 0.2896 -0.4947 40092TIP3 H176850 8.633 9.402 2.611 -1.1482 -0.9125 -0.0741 40092TIP3 H276851 8.615 9.506 2.720 -0.0388 -0.8193 0.0345 40093TIP3 OH276852 6.747 2.130 4.710 0.2387 -0.1881 0.5156 40093TIP3 H176853 6.719 2.040 4.730 -0.6314 -0.2259 -0.7903 40093TIP3 H276854 6.843 2.127 4.714 0.1836 -0.5157 3.1545 40094TIP3 OH276855 5.729 5.780 9.270 0.0104 -0.5634 -0.3851 40094TIP3 H176856 5.754 5.732 9.348 1.8159 -0.9954 -1.1781 40094TIP3 H276857 5.812 5.808 9.231 -0.8562 0.1228 -1.8434 40095TIP3 OH276858 8.998 6.778 8.702 -0.9944 0.8960 -0.7796 40095TIP3 H176859 8.972 6.687 8.717 1.7824 0.2224 0.8111 40095TIP3 H276860 9.028 6.780 8.612 2.3501 -0.8927 0.1117 40096TIP3 OH276861 1.925 9.302 4.518 -0.2287 0.1208 0.3750 40096TIP3 H176862 1.945 9.267 4.431 1.7250 0.7526 0.5279 40096TIP3 H276863 1.841 9.347 4.507 -1.3045 -1.9836 -0.5312 40097TIP3 OH276864 0.019 4.393 1.753 -0.0973 0.4275 -0.2402 40097TIP3 H176865 -0.029 4.315 1.781 1.5444 -0.0528 1.4249 40097TIP3 H276866 0.069 4.363 1.676 0.1361 -0.0309 0.0841 40098TIP3 OH276867 3.751 5.918 4.391 -0.0285 -0.3379 -0.0939 40098TIP3 H176868 3.671 5.895 4.437 -1.2067 1.4476 -1.1449 40098TIP3 H276869 3.799 5.973 4.452 -0.9738 0.9457 -0.4757 40099TIP3 OH276870 1.911 8.069 0.435 0.2323 0.1808 -0.4997 40099TIP3 H176871 1.929 8.055 0.528 1.1710 0.3616 -0.6448 40099TIP3 H276872 1.866 8.154 0.432 0.0988 0.1218 -0.2005 40100TIP3 OH276873 7.716 3.172 2.346 -0.1920 -1.0374 0.4689 40100TIP3 H176874 7.639 3.152 2.400 0.1947 -1.4464 0.8748 40100TIP3 H276875 7.751 3.253 2.384 -2.3478 1.1468 -1.8022 40101TIP3 OH276876 2.159 8.455 2.083 0.5340 -0.3630 -0.1234 40101TIP3 H176877 2.075 8.501 2.085 -0.0652 -1.4323 0.6611 40101TIP3 H276878 2.135 8.362 2.083 1.6907 -0.7199 -2.3912 40102TIP3 OH276879 10.970 5.341 0.481 -0.2527 0.1458 0.4069 40102TIP3 H176880 11.049 5.300 0.446 0.8491 0.2803 2.5497 40102TIP3 H276881 10.999 5.429 0.506 -1.8860 1.3225 -1.5334 40103TIP3 OH276882 0.989 0.749 2.000 -0.4835 -0.4914 0.1635 40103TIP3 H176883 1.055 0.688 1.967 1.3508 0.4430 1.8381 40103TIP3 H276884 0.924 0.693 2.043 0.2373 -1.3549 0.1599 40104TIP3 OH276885 10.456 7.178 4.033 -0.2528 -0.3259 0.5534 40104TIP3 H176886 10.463 7.240 4.105 0.6664 -0.8883 0.9660 40104TIP3 H276887 10.375 7.203 3.988 0.9600 2.3687 -0.4056 40105TIP3 OH276888 3.729 0.541 0.349 -0.6395 -0.7790 0.0017 40105TIP3 H176889 3.763 0.452 0.335 0.6155 -0.5906 1.5251 40105TIP3 H276890 3.762 0.592 0.275 2.1050 -0.7201 1.1593 40106TIP3 OH276891 0.275 2.720 1.721 0.2038 -0.3539 -0.2232 40106TIP3 H176892 0.263 2.705 1.627 2.4526 0.8092 -0.7713 40106TIP3 H276893 0.349 2.663 1.744 0.9004 0.7628 0.3832 40107TIP3 OH276894 6.567 4.344 9.740 0.4190 0.3094 -0.3312 40107TIP3 H176895 6.544 4.265 9.789 -0.9981 0.6230 -0.4452 40107TIP3 H276896 6.627 4.314 9.671 1.1199 -0.3948 0.5704 40108TIP3 OH276897 5.793 7.346 9.167 -0.9119 -0.0522 0.8887 40108TIP3 H176898 5.768 7.438 9.175 -2.8101 -0.2956 -1.4050 40108TIP3 H276899 5.710 7.299 9.161 -0.0228 -1.4922 -1.6612 40109TIP3 OH276900 5.207 11.364 0.681 0.7123 -0.5167 0.0809 40109TIP3 H176901 5.224 11.384 0.773 1.2379 -2.0938 0.3441 40109TIP3 H276902 5.218 11.449 0.637 1.9269 -0.0123 1.2600 40110TIP3 OH276903 4.224 9.408 3.512 -0.3915 0.1300 -0.5574 40110TIP3 H176904 4.156 9.340 3.514 0.7328 -1.0787 -1.2492 40110TIP3 H276905 4.206 9.463 3.588 -0.7678 -1.5611 0.6398 40111TIP3 OH276906 9.968 1.454 9.831 -0.0197 -0.3536 -0.0123 40111TIP3 H176907 9.968 1.408 9.915 -0.5226 0.7731 0.6200 40111TIP3 H276908 9.976 1.546 9.853 -2.0811 0.1423 -1.0862 40112TIP3 OH276909 10.526 8.075 11.359 -0.1158 0.0315 -0.0790 40112TIP3 H176910 10.527 8.152 11.303 2.5278 0.6297 0.6825 40112TIP3 H276911 10.579 8.010 11.312 -2.9962 -1.7643 -1.1347 40113TIP3 OH276912 3.188 3.713 2.186 0.0323 -0.4859 0.0745 40113TIP3 H176913 3.198 3.779 2.255 1.2521 -0.6037 0.0401 40113TIP3 H276914 3.246 3.743 2.116 -0.9946 -0.5066 -0.7950 40114TIP3 OH276915 1.289 8.008 2.875 0.1661 0.0253 -0.3538 40114TIP3 H176916 1.197 8.006 2.847 0.2662 -1.7526 -0.7162 40114TIP3 H276917 1.296 7.937 2.939 1.1170 0.6773 0.2943 40115TIP3 OH276918 4.724 4.017 3.664 -0.9694 -0.3124 -0.2098 40115TIP3 H176919 4.721 4.096 3.609 -2.8474 -0.4388 -0.3520 40115TIP3 H276920 4.739 4.051 3.752 1.6933 -0.0812 -0.6636 40116TIP3 OH276921 10.423 7.643 9.908 0.6847 0.0832 -0.8615 40116TIP3 H176922 10.445 7.677 9.821 2.2562 -0.2831 -0.6472 40116TIP3 H276923 10.484 7.687 9.967 0.9189 -1.0520 -0.2170 40117TIP3 OH276924 2.224 11.507 12.281 -0.2920 0.6631 0.1580 40117TIP3 H176925 2.134 11.519 12.251 0.3042 1.7039 -1.3710 40117TIP3 H276926 2.257 11.596 12.294 0.5942 0.3107 0.3915 40118TIP3 OH276927 6.461 4.356 2.807 -0.3749 -0.1939 0.1193 40118TIP3 H176928 6.510 4.318 2.733 -0.8321 -0.7816 0.1115 40118TIP3 H276929 6.489 4.448 2.809 2.0729 -0.8641 1.2074 40119TIP3 OH276930 10.303 9.835 0.444 0.5813 0.0032 -0.3898 40119TIP3 H176931 10.325 9.788 0.525 0.3684 -0.8515 -0.8131 40119TIP3 H276932 10.387 9.870 0.413 0.8522 -0.6387 -0.3923 40120TIP3 OH276933 2.315 7.549 8.933 -0.1681 -0.2321 -0.1022 40120TIP3 H176934 2.404 7.585 8.929 -0.5928 0.7777 -1.4236 40120TIP3 H276935 2.287 7.565 9.023 0.5382 0.6132 -0.0134 40121TIP3 OH276936 3.165 1.343 0.919 0.3847 -0.4654 -0.3064 40121TIP3 H176937 3.182 1.302 0.834 1.9962 2.4400 -1.5448 40121TIP3 H276938 3.252 1.359 0.956 -0.2427 -0.0424 1.0279 40122TIP3 OH276939 9.862 10.128 4.068 -0.5298 -0.0747 0.5141 40122TIP3 H176940 9.786 10.172 4.106 -0.7241 0.8864 -0.9302 40122TIP3 H276941 9.930 10.134 4.136 -0.4233 2.8259 0.2669 40123TIP3 OH276942 10.638 6.596 4.730 -0.0327 0.0539 -0.4300 40123TIP3 H176943 10.680 6.620 4.812 0.0222 -2.1192 0.2282 40123TIP3 H276944 10.710 6.574 4.671 -0.0494 2.0503 -1.2601 40124TIP3 OH276945 6.454 0.305 11.452 -0.2882 -0.0674 0.2729 40124TIP3 H176946 6.469 0.211 11.468 0.0223 -0.4115 -1.7323 40124TIP3 H276947 6.530 0.332 11.400 -0.0945 1.4665 1.2996 40125TIP3 OH276948 1.156 9.405 12.222 0.5834 0.2530 0.1244 40125TIP3 H176949 1.130 9.491 12.255 0.6820 -0.3572 1.8542 40125TIP3 H276950 1.083 9.348 12.243 0.4025 -0.0695 -1.2585 40126TIP3 OH276951 8.918 1.055 2.887 0.5250 -0.3409 0.2739 40126TIP3 H176952 8.863 1.032 2.961 0.8986 -1.5215 0.2144 40126TIP3 H276953 8.967 1.132 2.916 0.2291 -0.4280 1.0246 40127TIP3 OH276954 0.219 4.836 10.126 0.2136 -0.4504 -0.5519 40127TIP3 H176955 0.157 4.764 10.119 -0.3449 -0.0648 0.2077 40127TIP3 H276956 0.305 4.795 10.120 -0.0827 -1.2542 0.4783 40128TIP3 OH276957 11.886 0.988 1.999 -0.1561 -0.5264 0.2696 40128TIP3 H176958 11.966 0.989 1.946 0.5783 0.7951 1.3316 40128TIP3 H276959 11.837 1.065 1.971 0.2529 0.2024 1.4596 40129TIP3 OH276960 1.162 1.735 2.996 0.0779 -0.3053 0.3832 40129TIP3 H176961 1.070 1.753 3.012 -0.2665 1.0607 -2.4645 40129TIP3 H276962 1.202 1.821 2.980 1.3361 -1.0107 -0.5593 40130TIP3 OH276963 7.942 0.498 2.155 0.3508 -0.0471 0.7617 40130TIP3 H176964 8.014 0.561 2.159 -1.3991 2.0560 1.0927 40130TIP3 H276965 7.875 0.542 2.103 -1.3228 -1.2323 1.8287 40131TIP3 OH276966 10.341 9.315 2.009 -0.0977 -0.2380 0.2397 40131TIP3 H176967 10.364 9.404 1.983 -1.5886 0.9909 2.7336 40131TIP3 H276968 10.250 9.304 1.981 -0.0259 -0.8776 0.2252 40132TIP3 OH276969 6.704 5.400 4.486 -0.0080 0.5893 0.3112 40132TIP3 H176970 6.653 5.458 4.429 -0.2419 -0.9201 -1.0703 40132TIP3 H276971 6.666 5.314 4.473 2.2047 -0.4146 0.0493 40133TIP3 OH276972 2.077 0.371 3.434 -0.5483 -0.4079 0.1250 40133TIP3 H176973 2.102 0.454 3.393 0.4480 0.0020 1.4749 40133TIP3 H276974 2.080 0.307 3.363 2.9329 -0.0793 -0.1872 40134TIP3 OH276975 7.718 1.592 2.496 -0.0072 -0.0121 0.6304 40134TIP3 H176976 7.810 1.582 2.470 0.5340 1.0733 2.0406 40134TIP3 H276977 7.680 1.646 2.427 0.3188 -0.6957 -0.1071 40135TIP3 OH276978 9.529 4.892 3.215 -0.4066 0.0925 0.4101 40135TIP3 H176979 9.609 4.940 3.195 -0.1894 -0.1648 0.6608 40135TIP3 H276980 9.489 4.877 3.129 -0.8053 1.2693 0.3679 40136TIP3 OH276981 6.405 7.837 2.834 0.2799 0.1677 -0.3153 40136TIP3 H176982 6.402 7.931 2.815 -2.4762 -0.4716 -4.0722 40136TIP3 H276983 6.445 7.798 2.756 -0.4724 -1.9289 0.2702 40137TIP3 OH276984 0.229 8.046 10.162 -0.6771 -0.1421 0.0814 40137TIP3 H176985 0.178 7.973 10.128 1.2458 -1.4216 -0.1553 40137TIP3 H276986 0.303 8.006 10.208 -0.3672 1.6320 1.2612 40138TIP3 OH276987 1.912 0.526 12.753 -0.4350 0.2222 -0.4698 40138TIP3 H176988 1.999 0.522 12.712 0.1234 2.3439 0.3874 40138TIP3 H276989 1.852 0.535 12.680 0.1348 -0.3122 -1.0258 40139TIP3 OH276990 4.152 1.171 5.007 0.5488 -0.5349 -0.4019 40139TIP3 H176991 4.081 1.117 5.042 0.4464 0.2808 0.7075 40139TIP3 H276992 4.184 1.123 4.931 -0.4551 -1.4621 -0.2561 40140TIP3 OH276993 7.528 10.765 9.206 0.2928 1.1738 0.1652 40140TIP3 H176994 7.565 10.746 9.292 -0.9131 -0.3716 0.3934 40140TIP3 H276995 7.573 10.706 9.147 0.3751 1.4877 -0.0872 40141TIP3 OH276996 10.533 10.595 3.564 -0.0133 0.0670 0.3365 40141TIP3 H176997 10.535 10.681 3.522 -3.3817 -0.0444 -0.3004 40141TIP3 H276998 10.487 10.610 3.646 -0.4554 -1.0848 0.3079 40142TIP3 OH276999 0.318 7.085 3.654 -0.7332 0.3417 -0.0203 40142TIP3 H177000 0.309 7.123 3.741 1.1405 -0.7485 0.6912 40142TIP3 H277001 0.394 7.128 3.616 -0.3066 -0.6560 -0.3179 40143TIP3 OH277002 9.553 4.658 8.955 0.1172 -0.3541 -0.2163 40143TIP3 H177003 9.462 4.689 8.960 0.2302 0.4171 -1.9840 40143TIP3 H277004 9.545 4.562 8.950 -0.4997 -0.3829 1.0150 40144TIP3 OH277005 10.422 4.699 8.679 0.0431 -0.0289 0.0152 40144TIP3 H177006 10.490 4.721 8.743 -0.6056 -1.2969 1.1878 40144TIP3 H277007 10.420 4.775 8.620 2.1918 0.1977 0.1571 40145TIP3 OH277008 1.500 4.001 2.802 -0.0703 0.0009 0.2655 40145TIP3 H177009 1.540 4.031 2.720 1.5551 -0.4129 0.8713 40145TIP3 H277010 1.542 3.916 2.819 -1.4008 -0.5758 0.8324 40146TIP3 OH277011 8.291 1.672 11.317 0.5737 -0.0177 -0.1307 40146TIP3 H177012 8.372 1.717 11.340 0.3751 1.3174 -1.8968 40146TIP3 H277013 8.311 1.626 11.236 0.0846 -1.2444 0.4246 40147TIP3 OH277014 6.582 8.621 11.644 0.8348 0.4513 0.0318 40147TIP3 H177015 6.561 8.563 11.571 -2.2232 0.2753 0.9315 40147TIP3 H277016 6.606 8.704 11.603 -1.2842 0.4989 -1.2312 40148TIP3 OH277017 11.826 9.422 12.158 0.0966 -0.0617 0.3212 40148TIP3 H177018 11.907 9.371 12.160 0.1307 0.0051 1.0183 40148TIP3 H277019 11.782 9.400 12.241 -0.3852 0.2367 0.1451 40149TIP3 OH277020 1.258 8.739 3.431 0.3551 0.0224 -0.0972 40149TIP3 H177021 1.315 8.734 3.509 1.0962 -0.5924 -0.6587 40149TIP3 H277022 1.186 8.796 3.458 -1.0347 -2.5130 2.0953 40150TIP3 OH277023 0.439 10.246 0.260 0.7595 0.2175 0.1910 40150TIP3 H177024 0.358 10.279 0.221 0.8621 0.6076 0.3071 40150TIP3 H277025 0.410 10.193 0.335 0.6031 0.1585 0.0892 40151TIP3 OH277026 1.319 3.718 8.549 0.1676 0.6819 0.5077 40151TIP3 H177027 1.304 3.812 8.537 1.3551 1.0211 1.4631 40151TIP3 H277028 1.263 3.676 8.484 -0.6012 2.0381 0.2562 40152TIP3 OH277029 10.362 9.588 2.227 -0.6218 0.0501 0.2997 40152TIP3 H177030 10.267 9.580 2.234 -0.7041 1.3636 1.0819 40152TIP3 H277031 10.395 9.498 2.233 -1.7899 -0.3756 0.4859 40153TIP3 OH277032 9.201 4.603 8.376 0.5798 -0.3310 -0.2571 40153TIP3 H177033 9.143 4.534 8.344 0.1335 -1.0783 2.0041 40153TIP3 H277034 9.234 4.645 8.296 -1.3773 -1.2651 -1.6481 40154TIP3 OH277035 0.978 5.431 9.073 0.0656 0.2273 -0.3948 40154TIP3 H177036 0.975 5.482 9.154 -0.9388 -0.4471 0.0058 40154TIP3 H277037 0.907 5.466 9.020 0.4501 0.3786 -0.8177 40155TIP3 OH277038 2.305 9.185 12.136 -0.1785 0.7541 -0.0029 40155TIP3 H177039 2.315 9.109 12.194 -0.0571 0.2002 -0.7393 40155TIP3 H277040 2.245 9.243 12.184 -1.6682 -0.5682 -0.1719 40156TIP3 OH277041 11.895 7.212 3.220 0.0387 -0.7229 -0.0707 40156TIP3 H177042 11.848 7.133 3.244 -1.3156 -0.8687 -2.8566 40156TIP3 H277043 11.965 7.182 3.163 -1.9417 0.1450 -3.1604 40157TIP3 OH277044 9.517 0.830 10.799 0.6917 0.5036 -0.4940 40157TIP3 H177045 9.503 0.810 10.892 -0.6658 1.3023 -0.4887 40157TIP3 H277046 9.567 0.912 10.800 -0.2721 1.1129 -0.4278 40158TIP3 OH277047 8.105 0.426 8.916 -0.4096 -0.1391 -0.2937 40158TIP3 H177048 8.166 0.372 8.866 0.9262 0.0125 1.0953 40158TIP3 H277049 8.038 0.451 8.853 -0.4405 -2.4327 -1.2570 40159TIP3 OH277050 3.229 7.827 10.720 -0.5992 0.1941 -0.5349 40159TIP3 H177051 3.227 7.874 10.637 -1.5583 0.3875 -0.4067 40159TIP3 H277052 3.319 7.839 10.752 -0.5616 1.1277 -0.9607 40160TIP3 OH277053 7.090 11.866 10.505 -0.6795 0.0975 0.1166 40160TIP3 H177054 7.001 11.863 10.470 -0.6183 -0.3476 -0.0047 40160TIP3 H277055 7.092 11.946 10.557 -1.0505 0.2859 -0.1487 40161TIP3 OH277056 6.686 5.181 1.132 -0.5987 -0.1462 0.3568 40161TIP3 H177057 6.706 5.088 1.122 -1.1027 -0.1667 -0.5951 40161TIP3 H277058 6.756 5.227 1.086 -2.4715 -0.2170 -2.9034 40162TIP3 OH277059 7.539 4.463 1.109 0.0119 0.1980 -0.0013 40162TIP3 H177060 7.489 4.421 1.179 1.5284 -0.0337 0.9872 40162TIP3 H277061 7.476 4.520 1.065 -0.9320 0.5842 1.7531 40163TIP3 OH277062 3.782 0.908 1.435 0.0432 0.1265 0.2856 40163TIP3 H177063 3.861 0.889 1.485 -0.9402 -0.7329 1.5790 40163TIP3 H277064 3.749 0.990 1.472 -1.1696 -0.9622 1.7591 40164TIP3 OH277065 6.693 6.293 12.105 0.6623 0.5590 -0.2844 40164TIP3 H177066 6.702 6.242 12.025 1.2475 -1.8856 1.2176 40164TIP3 H277067 6.716 6.383 12.080 -1.8045 0.4955 -3.3912 40165TIP3 OH277068 2.455 2.965 12.156 0.5834 0.5983 -0.5132 40165TIP3 H177069 2.392 3.032 12.181 0.2782 0.5831 -1.2205 40165TIP3 H277070 2.476 2.984 12.065 1.0093 0.1369 -0.5160 40166TIP3 OH277071 1.082 9.084 1.105 -0.6564 -0.1876 -0.0805 40166TIP3 H177072 1.031 9.017 1.061 -2.4297 1.0773 -0.0713 40166TIP3 H277073 1.121 9.040 1.180 -2.2687 -1.0743 0.2684 40167TIP3 OH277074 8.172 11.843 12.318 0.1620 0.0186 0.0506 40167TIP3 H177075 8.251 11.793 12.300 -0.3645 -0.2865 -1.5872 40167TIP3 H277076 8.190 11.930 12.282 0.8850 0.9359 2.4391 40168TIP3 OH277077 6.771 0.178 12.871 0.6608 -0.1132 -0.7508 40168TIP3 H177078 6.865 0.175 12.853 1.1861 1.5249 1.3043 40168TIP3 H277079 6.749 0.271 12.870 -0.3280 -0.2520 1.3024 40169TIP3 OH277080 11.145 8.803 1.639 -0.2582 0.3249 0.4741 40169TIP3 H177081 11.061 8.787 1.682 -0.5389 -0.4686 -0.3179 40169TIP3 H277082 11.154 8.898 1.636 -1.1511 0.4181 0.5473 40170TIP3 OH277083 6.987 5.955 11.318 0.0650 -0.4213 -0.0994 40170TIP3 H177084 6.925 6.027 11.313 -0.6621 -1.0201 0.2278 40170TIP3 H277085 7.059 5.982 11.261 1.0874 1.7779 2.0607 40171TIP3 OH277086 0.719 9.040 12.666 -0.3749 -0.2474 0.4356 40171TIP3 H177087 0.667 8.959 12.660 -0.7582 -0.1733 2.2256 40171TIP3 H277088 0.785 9.021 12.733 1.9443 -0.3072 -1.7018 40172TIP3 OH277089 4.069 10.133 11.548 -0.0597 0.0853 0.3320 40172TIP3 H177090 3.993 10.145 11.606 -0.9281 1.5148 -1.0267 40172TIP3 H277091 4.099 10.044 11.567 -1.9775 -0.4802 1.0287 40173TIP3 OH277092 4.704 5.066 8.908 0.2766 0.6689 0.0838 40173TIP3 H177093 4.648 5.023 8.973 -0.7650 0.3856 -0.9610 40173TIP3 H277094 4.793 5.049 8.938 -0.1648 1.2207 1.8672 40174TIP3 OH277095 6.446 3.619 3.023 -0.5470 -0.0998 0.2913 40174TIP3 H177096 6.496 3.683 2.972 -1.4729 0.2243 -0.2515 40174TIP3 H277097 6.438 3.659 3.110 -1.5368 0.8038 -0.1764 40175TIP3 OH277098 8.596 10.109 2.120 0.2410 -0.0959 0.3857 40175TIP3 H177099 8.648 10.189 2.116 1.5616 -0.8562 1.5841 40175TIP3 H277100 8.615 10.064 2.037 -0.4633 0.7717 -0.2665 40176TIP3 OH277101 10.755 7.174 1.257 0.0134 0.4029 0.2869 40176TIP3 H177102 10.761 7.236 1.184 2.5155 -2.4039 -2.1873 40176TIP3 H277103 10.670 7.133 1.246 1.0204 -1.2220 -2.3563 40177TIP3 OH277104 9.630 2.874 0.507 -0.0832 0.4810 -0.2985 40177TIP3 H177105 9.663 2.878 0.418 1.1074 -2.1802 -0.0978 40177TIP3 H277106 9.664 2.953 0.550 0.6960 0.9732 -1.7688 40178TIP3 OH277107 11.352 11.902 3.050 -0.4485 -0.1456 -0.1954 40178TIP3 H177108 11.390 11.896 2.962 0.5660 -2.0659 0.3318 40178TIP3 H277109 11.389 11.828 3.097 0.2280 1.6888 2.3462 40179TIP3 OH277110 1.691 9.385 10.511 0.1179 -0.0921 0.3321 40179TIP3 H177111 1.652 9.440 10.578 -1.1695 -0.4878 -0.0682 40179TIP3 H277112 1.719 9.306 10.558 -0.5871 -0.2777 0.4527 40180TIP3 OH277113 9.889 5.790 1.712 0.0485 -0.3669 0.1438 40180TIP3 H177114 9.948 5.754 1.778 -0.5402 0.6405 1.2445 40180TIP3 H277115 9.802 5.764 1.741 -0.3239 1.2202 0.5139 40181TIP3 OH277116 10.156 1.909 3.033 -0.8484 0.1854 0.2628 40181TIP3 H177117 10.147 1.988 2.980 -2.8971 -0.3258 -0.2502 40181TIP3 H277118 10.212 1.852 2.982 -0.0070 0.9762 0.2666 40182TIP3 OH277119 0.268 11.304 9.610 -0.7475 0.2985 -0.1248 40182TIP3 H177120 0.243 11.253 9.688 -0.9934 -1.9239 -1.5715 40182TIP3 H277121 0.215 11.384 9.616 -0.2967 0.5016 2.2840 40183TIP3 OH277122 7.065 5.521 8.828 0.4721 0.0348 0.4492 40183TIP3 H177123 7.045 5.427 8.837 -0.2446 0.2421 1.1592 40183TIP3 H277124 7.135 5.536 8.891 0.4755 0.0089 0.4522 40184TIP3 OH277125 0.196 8.053 9.740 0.3599 -0.3830 0.1720 40184TIP3 H177126 0.262 7.998 9.780 -0.0312 -1.3387 -0.4619 40184TIP3 H277127 0.194 8.027 9.648 0.3640 0.8912 -0.2208 40185TIP3 OH277128 6.763 8.665 2.931 -0.1952 0.2030 0.1670 40185TIP3 H177129 6.692 8.602 2.936 -3.3048 3.1170 -2.0879 40185TIP3 H277130 6.740 8.732 2.996 0.3626 1.2770 -0.7103 40186TIP3 OH277131 1.597 2.170 9.004 0.2326 0.4187 -0.0300 40186TIP3 H177132 1.593 2.075 8.992 1.1420 0.1056 1.8366 40186TIP3 H277133 1.652 2.201 8.932 0.2827 -0.5208 -0.4094 40187TIP3 OH277134 1.053 4.927 10.305 0.1264 0.0037 -0.3983 40187TIP3 H177135 1.091 4.962 10.224 1.5715 -0.6079 -0.0060 40187TIP3 H277136 0.982 4.870 10.275 -0.3474 0.9616 -1.1590 40188TIP3 OH277137 8.495 5.139 3.877 -0.0059 -0.1393 -0.3756 40188TIP3 H177138 8.464 5.059 3.918 1.0213 -0.0181 0.6955 40188TIP3 H277139 8.455 5.210 3.928 0.6237 0.0185 -0.0933 40189TIP3 OH277140 2.474 11.718 2.930 -0.0630 0.0059 -0.0378 40189TIP3 H177141 2.491 11.623 2.929 -0.5452 -0.0923 -1.5752 40189TIP3 H277142 2.486 11.743 3.021 0.9034 -1.3896 0.2559 40190TIP3 OH277143 11.718 2.003 8.509 -0.4358 -0.0491 0.4728 40190TIP3 H177144 11.677 1.989 8.594 0.6102 0.2444 1.0490 40190TIP3 H277145 11.677 1.939 8.451 1.2916 -2.7397 2.0359 40191TIP3 OH277146 6.831 7.946 8.109 -0.1780 -0.0853 0.4324 40191TIP3 H177147 6.779 8.019 8.140 0.4869 1.0972 -1.1017 40191TIP3 H277148 6.847 7.965 8.016 -0.2853 -2.3525 -0.1237 40192TIP3 OH277149 4.355 3.651 9.828 -0.1504 -0.0468 0.0372 40192TIP3 H177150 4.290 3.651 9.898 -1.1393 0.3051 -0.8442 40192TIP3 H277151 4.418 3.718 9.852 -0.8647 0.5529 0.2533 40193TIP3 OH277152 2.368 5.472 2.555 -0.1007 -0.2995 0.3969 40193TIP3 H177153 2.296 5.507 2.502 -1.5917 -1.2331 1.7231 40193TIP3 H277154 2.344 5.495 2.645 2.4983 1.4632 0.7409 40194TIP3 OH277155 11.370 6.606 0.046 0.2996 -0.1813 -0.2880 40194TIP3 H177156 11.336 6.527 0.002 -0.1660 0.7961 -1.7690 40194TIP3 H277157 11.459 6.616 0.011 -0.0200 0.5211 -0.9200 40195TIP3 OH277158 7.358 0.985 0.943 -0.4690 -0.1549 -0.6133 40195TIP3 H177159 7.264 0.968 0.933 -0.5625 -0.1948 0.2265 40195TIP3 H277160 7.370 0.997 1.037 0.3799 -0.1960 -0.7077 40196TIP3 OH277161 2.079 1.916 2.345 -0.6922 -0.7189 0.2124 40196TIP3 H177162 2.013 1.934 2.279 -1.7348 -1.9972 0.8494 40196TIP3 H277163 2.045 1.956 2.425 0.0528 -0.0772 0.2147 40197TIP3 OH277164 3.367 9.790 1.496 -0.2896 0.0609 -0.3734 40197TIP3 H177165 3.458 9.776 1.470 0.3720 0.7976 1.3551 40197TIP3 H277166 3.347 9.716 1.554 -0.9267 -0.2755 -1.0019 40198TIP3 OH277167 1.633 4.276 4.357 0.1902 0.0851 0.0245 40198TIP3 H177168 1.571 4.211 4.324 -0.2040 -0.0215 0.9376 40198TIP3 H277169 1.622 4.352 4.300 1.2788 -0.9161 -1.6279 40199TIP3 OH277170 5.666 6.386 10.895 0.7017 -0.2788 -0.2620 40199TIP3 H177171 5.761 6.386 10.878 0.9519 -2.2670 0.7370 40199TIP3 H277172 5.656 6.326 10.969 -1.4449 -0.8067 -0.9200 40200TIP3 OH277173 5.841 3.281 12.784 -0.0234 -0.3123 -0.5678 40200TIP3 H177174 5.864 3.194 12.752 -0.0193 -0.2967 -0.6077 40200TIP3 H277175 5.874 3.283 12.874 1.3536 0.1725 -1.0419 40201TIP3 OH277176 8.236 5.468 4.436 0.2796 -0.3424 -0.3514 40201TIP3 H177177 8.264 5.522 4.510 -0.0186 -0.9832 0.2435 40201TIP3 H277178 8.232 5.380 4.472 0.1330 -0.6639 -1.1444 40202TIP3 OH277179 11.056 1.900 10.820 0.5176 -0.2630 -0.3341 40202TIP3 H177180 11.067 1.949 10.902 0.9645 0.1881 -0.6584 40202TIP3 H277181 11.092 1.814 10.838 1.3377 0.0823 -0.2888 40203TIP3 OH277182 10.062 1.082 9.333 -0.0802 0.0346 0.3174 40203TIP3 H177183 9.997 1.137 9.290 -0.8740 -0.9203 0.2504 40203TIP3 H277184 10.145 1.125 9.317 -0.1782 -0.7732 -3.0974 40204TIP3 OH277185 9.323 9.872 12.567 -0.4956 0.2750 -0.0232 40204TIP3 H177186 9.348 9.894 12.478 0.0414 2.2610 0.5704 40204TIP3 H277187 9.382 9.924 12.623 -0.2103 -1.5922 1.5129 40205TIP3 OH277188 11.012 8.700 9.104 -0.5444 -0.3156 -0.1443 40205TIP3 H177189 11.041 8.664 9.188 -0.8675 0.0576 0.1325 40205TIP3 H277190 11.027 8.630 9.041 3.5374 0.6962 -0.5665 40206TIP3 OH277191 1.996 9.787 4.510 0.0105 -0.1181 -0.0414 40206TIP3 H177192 1.912 9.748 4.535 -0.6821 0.9907 -0.5680 40206TIP3 H277193 1.986 9.808 4.417 0.6491 0.5855 0.0435 40207TIP3 OH277194 7.318 2.487 10.685 0.2654 0.4908 -0.8066 40207TIP3 H177195 7.257 2.529 10.746 -0.1983 -0.1053 -0.8522 40207TIP3 H277196 7.272 2.489 10.600 -0.7401 -2.0711 -0.3883 40208TIP3 OH277197 1.674 8.881 10.911 -0.2192 0.0509 0.3602 40208TIP3 H177198 1.597 8.867 10.965 -0.4448 -1.9611 -0.3924 40208TIP3 H277199 1.748 8.855 10.967 -0.1768 0.8677 0.6926 40209TIP3 OH277200 6.768 9.910 3.943 -0.8199 0.1306 0.2591 40209TIP3 H177201 6.733 9.856 4.013 0.3363 -0.6771 0.2434 40209TIP3 H277202 6.715 9.886 3.866 0.6790 -2.2547 -0.1446 40210TIP3 OH277203 6.671 3.018 3.862 0.0032 -0.0345 -0.3732 40210TIP3 H177204 6.704 3.078 3.795 3.0645 0.1862 1.1781 40210TIP3 H277205 6.669 3.071 3.942 -0.7294 -1.0594 0.3115 40211TIP3 OH277206 9.331 0.143 12.283 0.3254 0.6633 0.5680 40211TIP3 H177207 9.345 0.211 12.216 -0.6071 -1.1074 -1.5702 40211TIP3 H277208 9.410 0.089 12.278 -0.7816 -0.9468 -1.0629 40212TIP3 OH277209 6.708 3.962 3.660 -0.0767 0.2848 -0.7024 40212TIP3 H177210 6.631 4.012 3.686 -1.4720 -1.3817 -1.3998 40212TIP3 H277211 6.748 3.933 3.742 -0.1779 1.1680 -0.3386 40213TIP3 OH277212 11.713 9.171 10.843 0.1523 -0.2393 -0.2912 40213TIP3 H177213 11.758 9.194 10.761 1.2122 -2.0629 -0.2694 40213TIP3 H277214 11.784 9.156 10.905 -0.6151 -0.1126 0.6423 40214TIP3 OH277215 10.418 3.282 9.871 -0.5459 0.5281 0.3458 40214TIP3 H177216 10.410 3.189 9.852 -1.2454 0.5359 0.5760 40214TIP3 H277217 10.498 3.289 9.924 -1.2522 -0.1403 1.5465 40215TIP3 OH277218 4.765 4.527 2.101 0.0305 0.4205 -0.3866 40215TIP3 H177219 4.675 4.557 2.096 -0.0381 0.1163 -1.2036 40215TIP3 H277220 4.805 4.558 2.020 0.4672 -0.0465 -0.3551 40216TIP3 OH277221 3.754 5.761 3.234 -0.2294 -0.0765 -0.2834 40216TIP3 H177222 3.700 5.836 3.209 -1.0601 0.0806 1.7984 40216TIP3 H277223 3.702 5.715 3.300 0.9056 -1.6582 -0.4368 40217TIP3 OH277224 0.327 10.969 9.543 -0.1568 -0.3567 1.1752 40217TIP3 H177225 0.260 10.907 9.571 -1.0442 -0.0823 -0.2115 40217TIP3 H277226 0.278 11.043 9.508 0.8268 -0.5075 -0.6522 40218TIP3 OH277227 2.395 11.685 3.817 0.6183 -0.3715 0.0796 40218TIP3 H177228 2.360 11.603 3.782 2.5233 -0.3039 -2.1875 40218TIP3 H277229 2.490 11.678 3.805 0.9328 1.6780 0.9582 40219TIP3 OH277230 4.493 8.531 4.101 0.1081 -0.4766 0.2712 40219TIP3 H177231 4.558 8.555 4.167 0.1055 -0.9474 0.4520 40219TIP3 H277232 4.515 8.584 4.025 -0.8604 1.2423 1.1498 40220TIP3 OH277233 0.112 3.361 7.425 -0.4371 0.0541 -0.3692 40220TIP3 H177234 0.111 3.348 7.520 2.5073 -0.0372 -0.2681 40220TIP3 H277235 0.077 3.279 7.390 3.5476 -2.4058 0.6461 40221TIP3 OH277236 8.905 0.331 12.690 0.6540 -0.5113 -0.0859 40221TIP3 H177237 8.810 0.328 12.704 0.4331 -1.6151 -1.6363 40221TIP3 H277238 8.942 0.304 12.774 -0.5219 -3.9249 -0.5268 40222TIP3 OH277239 1.980 1.576 3.589 0.5677 0.0658 0.4636 40222TIP3 H177240 2.056 1.622 3.622 0.6145 0.2955 0.0519 40222TIP3 H277241 1.920 1.646 3.560 0.5218 -0.1207 0.0938 40223TIP3 OH277242 5.158 6.387 9.933 -0.1195 0.7029 -0.1195 40223TIP3 H177243 5.223 6.319 9.915 0.2598 0.9579 0.2650 40223TIP3 H277244 5.209 6.461 9.966 -0.8278 -0.1777 3.3363 40224TIP3 OH277245 5.929 0.239 3.661 0.0893 -0.1531 -0.3186 40224TIP3 H177246 5.865 0.167 3.660 -0.6077 0.3851 1.4657 40224TIP3 H277247 5.891 0.306 3.605 -0.1024 -0.5023 -0.6080 40225TIP3 OH277248 3.024 10.425 11.147 -0.1511 -0.3149 -0.1626 40225TIP3 H177249 2.943 10.376 11.133 -0.5206 0.5554 -1.1952 40225TIP3 H277250 3.070 10.377 11.216 -2.6451 0.4749 2.2377 40226TIP3 OH277251 2.696 0.197 1.899 -0.1174 -0.2367 0.2748 40226TIP3 H177252 2.755 0.125 1.877 0.2222 0.5114 -1.4522 40226TIP3 H277253 2.653 0.220 1.816 -2.4451 -0.3681 1.3516 40227TIP3 OH277254 7.397 1.446 9.306 -0.2398 0.1785 0.0044 40227TIP3 H177255 7.447 1.526 9.285 0.7352 -0.4894 -0.2762 40227TIP3 H277256 7.429 1.381 9.243 -0.5056 -0.6341 0.6963 40228TIP3 OH277257 8.636 1.992 10.747 -0.3627 0.7044 0.2813 40228TIP3 H177258 8.727 1.961 10.748 -0.2698 0.9781 1.0022 40228TIP3 H277259 8.586 1.917 10.713 0.0030 0.1859 0.8623 40229TIP3 OH277260 10.223 3.517 10.871 0.5473 0.4471 0.1290 40229TIP3 H177261 10.188 3.497 10.958 -1.4694 1.4019 -0.3837 40229TIP3 H277262 10.299 3.573 10.887 2.6626 -2.5507 1.3463 40230TIP3 OH277263 6.972 3.963 4.119 0.3581 0.1366 0.5205 40230TIP3 H177264 7.055 3.917 4.134 0.5244 1.0834 3.2304 40230TIP3 H277265 6.906 3.903 4.153 0.2908 0.6733 1.3648 40231TIP3 OH277266 9.662 11.134 11.318 -0.0438 0.0888 -0.3739 40231TIP3 H177267 9.599 11.166 11.383 -1.5838 0.1010 -1.8317 40231TIP3 H277268 9.644 11.186 11.240 2.3730 0.6931 -0.6177 40232TIP3 OH277269 0.049 3.912 2.998 -0.6543 -0.0227 -0.0838 40232TIP3 H177270 0.013 3.982 2.944 -1.1449 0.0790 0.3773 40232TIP3 H277271 0.014 3.832 2.960 0.3946 -0.0777 -0.9947 40233TIP3 OH277272 2.732 11.556 1.798 -0.0070 0.3841 -0.1013 40233TIP3 H177273 2.704 11.635 1.752 -0.7942 -0.5330 -1.2483 40233TIP3 H277274 2.770 11.501 1.730 -0.0006 -0.4724 0.5781 40234TIP3 OH277275 9.200 2.226 11.454 0.2460 -0.0966 0.4807 40234TIP3 H177276 9.186 2.274 11.373 1.3321 -1.6777 -0.6985 40234TIP3 H277277 9.124 2.248 11.508 -1.5934 -0.5755 -1.7530 40235TIP3 OH277278 8.701 1.501 2.110 -0.3083 -0.3528 0.5402 40235TIP3 H177279 8.735 1.571 2.166 0.1840 -0.6159 0.5853 40235TIP3 H277280 8.780 1.455 2.080 -0.5870 -0.4225 -0.0987 40236TIP3 OH277281 8.534 11.735 3.890 -0.0598 -0.2981 -0.7263 40236TIP3 H177282 8.536 11.748 3.796 -1.6544 1.4352 -0.5817 40236TIP3 H277283 8.444 11.755 3.915 0.5816 0.3271 1.2888 40237TIP3 OH277284 2.147 0.781 1.669 -0.6167 -0.1911 0.4586 40237TIP3 H177285 2.101 0.863 1.685 -1.0603 0.0182 -1.6331 40237TIP3 H277286 2.079 0.719 1.644 -0.0336 -0.5200 -0.3557 40238TIP3 OH277287 9.064 8.089 1.100 0.2991 0.4383 -0.8007 40238TIP3 H177288 9.050 8.032 1.025 1.8287 1.5533 -2.0312 40238TIP3 H277289 9.154 8.071 1.127 0.2730 1.1208 -0.2187 40239TIP3 OH277290 7.574 11.669 11.054 -0.0740 0.0903 -0.0178 40239TIP3 H177291 7.482 11.694 11.053 0.3436 1.7980 0.6890 40239TIP3 H277292 7.601 11.671 10.962 -0.5202 0.4553 -0.1396 40240TIP3 OH277293 7.907 7.543 12.913 0.1522 0.4652 -0.1900 40240TIP3 H177294 7.866 7.605 12.852 -1.8057 -1.4906 -0.9997 40240TIP3 H277295 7.990 7.520 12.871 0.0519 1.1384 -0.7855 40241TIP3 OH277296 4.354 9.256 2.548 -0.3796 0.2291 -0.1104 40241TIP3 H177297 4.306 9.173 2.550 -0.6721 0.3786 2.4887 40241TIP3 H277298 4.446 9.231 2.561 -0.4688 0.3062 0.6814 40242TIP3 OH277299 6.673 11.909 10.746 -0.1221 0.4388 -0.0202 40242TIP3 H177300 6.720 11.851 10.806 -2.9722 -0.7433 1.2330 40242TIP3 H277301 6.622 11.851 10.690 -1.7394 1.6417 0.1170 40243TIP3 OH277302 11.614 5.433 2.736 -0.5098 0.0788 0.0043 40243TIP3 H177303 11.541 5.489 2.711 -0.8835 -0.3112 0.2044 40243TIP3 H277304 11.616 5.365 2.668 -1.2460 -0.7293 0.7701 40244TIP3 OH277305 8.158 10.954 9.185 0.3036 0.6031 -0.2683 40244TIP3 H177306 8.074 10.908 9.186 0.9116 -0.6449 2.1556 40244TIP3 H277307 8.220 10.890 9.221 1.8850 2.1427 -0.1623 40245TIP3 OH277308 6.617 3.385 4.840 0.1123 -0.2769 -0.0282 40245TIP3 H177309 6.543 3.445 4.843 -0.3866 -0.8789 0.1528 40245TIP3 H277310 6.652 3.385 4.929 -0.6976 -1.2105 0.3166 40246TIP3 OH277311 9.598 4.314 3.963 0.3475 0.4679 -0.4648 40246TIP3 H177312 9.685 4.306 4.004 0.3682 0.7250 -0.4562 40246TIP3 H277313 9.615 4.359 3.880 0.4635 -1.0368 -1.2967 40247TIP3 OH277314 7.868 6.922 0.690 0.6786 -0.0194 0.6090 40247TIP3 H177315 7.847 6.987 0.757 1.2626 0.4298 0.3667 40247TIP3 H277316 7.959 6.941 0.666 0.6494 -0.5194 0.0794 40248TIP3 OH277317 10.182 6.778 3.667 0.3654 0.5977 -0.1635 40248TIP3 H177318 10.242 6.704 3.667 0.7659 0.8924 -1.4981 40248TIP3 H277319 10.151 6.783 3.576 2.0614 3.3947 -0.7010 40249TIP3 OH277320 9.778 7.815 12.742 0.3815 -0.5094 0.6664 40249TIP3 H177321 9.847 7.868 12.703 -1.0916 0.7510 -0.3934 40249TIP3 H277322 9.813 7.726 12.744 1.4006 -0.2054 -1.4027 40250TIP3 OH277323 5.791 5.205 4.159 0.4665 0.0511 0.0841 40250TIP3 H177324 5.718 5.256 4.195 -0.2695 -1.7018 1.1825 40250TIP3 H277325 5.839 5.268 4.105 -0.3228 1.9476 1.4485 40251TIP3 OH277326 2.227 0.437 0.496 0.0397 0.2542 0.0120 40251TIP3 H177327 2.210 0.530 0.510 0.7749 0.7099 -1.7809 40251TIP3 H277328 2.305 0.418 0.548 2.2891 1.7043 -2.5682 40252TIP3 OH277329 9.906 7.850 8.567 -0.0612 -0.0200 0.1931 40252TIP3 H177330 9.987 7.854 8.515 0.1064 -0.4507 0.4168 40252TIP3 H277331 9.870 7.763 8.548 0.2245 -0.3523 1.1270 40253TIP3 OH277332 8.842 3.529 9.195 -0.4250 -0.2862 -0.5871 40253TIP3 H177333 8.790 3.589 9.141 -0.1127 1.1797 0.6718 40253TIP3 H277334 8.908 3.584 9.236 0.4419 -1.6643 -0.0520 40254TIP3 OH277335 3.434 6.279 0.621 -0.1847 0.1700 0.2951 40254TIP3 H177336 3.454 6.318 0.706 2.4983 -1.0317 0.3002 40254TIP3 H277337 3.511 6.297 0.567 -1.2859 -0.2207 -1.4813 40255TIP3 OH277338 6.328 8.806 9.489 0.6196 0.0295 -0.1543 40255TIP3 H177339 6.300 8.851 9.409 -1.9005 0.6455 1.0109 40255TIP3 H277340 6.276 8.725 9.490 2.3109 -1.1176 -0.2455 40256TIP3 OH277341 5.295 9.070 9.260 -0.0009 0.2192 0.5446 40256TIP3 H177342 5.275 9.133 9.190 2.7687 -0.3463 -0.9322 40256TIP3 H277343 5.274 9.117 9.341 -0.4294 2.0812 -0.5716 40257TIP3 OH277344 1.967 7.420 0.303 0.0189 0.1577 -0.0423 40257TIP3 H177345 1.990 7.407 0.211 -1.7221 -1.0100 -0.3527 40257TIP3 H277346 1.898 7.486 0.302 -0.4916 -0.3577 0.3416 40258TIP3 OH277347 11.440 8.903 10.733 0.0112 0.5891 -0.3391 40258TIP3 H177348 11.391 8.839 10.682 0.3894 0.3355 -0.3821 40258TIP3 H277349 11.507 8.852 10.779 -0.2179 0.8309 0.2884 40259TIP3 OH277350 1.806 8.991 4.272 0.0817 0.0906 -0.3676 40259TIP3 H177351 1.744 8.937 4.224 -0.7496 -0.1181 0.8868 40259TIP3 H277352 1.863 8.929 4.316 -0.9977 0.1809 1.2336 40260TIP3 OH277353 6.745 3.481 5.068 0.3406 -0.0111 -0.3969 40260TIP3 H177354 6.692 3.429 5.128 -0.4569 -0.3209 -1.3325 40260TIP3 H277355 6.834 3.473 5.101 -0.0402 -0.4153 0.5615 40261TIP3 OH277356 7.106 1.130 8.103 0.1971 0.2324 -0.2342 40261TIP3 H177357 7.164 1.148 8.029 0.4094 -1.1435 -0.4395 40261TIP3 H277358 7.129 1.041 8.130 -1.2424 -0.0310 0.2243 40262TIP3 OH277359 6.467 7.678 11.008 0.1745 0.3227 -1.6567 40262TIP3 H177360 6.425 7.741 11.066 0.0143 -0.5101 -0.8357 40262TIP3 H277361 6.457 7.715 10.920 3.1877 3.2148 -0.9902 40263TIP3 OH277362 7.563 7.073 1.116 0.3126 -0.3671 -0.1789 40263TIP3 H177363 7.548 7.023 1.036 2.0529 -0.1539 -0.6628 40263TIP3 H277364 7.485 7.130 1.123 0.5364 0.2810 -2.2320 40264TIP3 OH277365 7.574 6.863 2.577 -0.1285 -0.5022 -0.3483 40264TIP3 H177366 7.607 6.774 2.587 -0.0062 -0.3636 0.6076 40264TIP3 H277367 7.636 6.917 2.625 -0.8742 -0.0510 0.1300 40265TIP3 OH277368 1.608 9.638 11.365 0.3391 -0.4919 0.3039 40265TIP3 H177369 1.690 9.589 11.377 0.0198 -1.6371 -1.7631 40265TIP3 H277370 1.577 9.613 11.278 -1.0499 1.6782 0.0844 40266TIP3 OH277371 10.346 6.658 4.426 0.1767 -0.4786 0.3299 40266TIP3 H177372 10.391 6.575 4.413 -0.6862 -0.9619 0.3546 40266TIP3 H277373 10.264 6.635 4.471 0.4207 0.5031 1.3236 40267TIP3 OH277374 10.400 6.122 2.694 -0.4694 -0.0012 0.3589 40267TIP3 H177375 10.464 6.114 2.623 -1.2608 -0.3485 -0.3209 40267TIP3 H277376 10.317 6.095 2.655 -1.1171 0.8257 1.1252 40268TIP3 OH277377 10.638 9.580 0.534 -0.0544 -0.2450 -0.3399 40268TIP3 H177378 10.691 9.634 0.476 0.2329 0.8962 0.9435 40268TIP3 H277379 10.698 9.551 0.602 -0.3712 -1.6227 -0.6138 40269TIP3 OH277380 2.243 11.591 0.154 0.1363 0.5713 0.0550 40269TIP3 H177381 2.157 11.628 0.137 -0.3420 0.5812 2.2354 40269TIP3 H277382 2.261 11.536 0.078 -2.3519 -0.4015 0.0854 40270TIP3 OH277383 0.659 10.538 9.967 0.5924 0.5692 -0.5865 40270TIP3 H177384 0.578 10.500 9.999 0.1765 3.1913 1.7645 40270TIP3 H277385 0.633 10.591 9.892 0.2510 0.8656 -0.2569 40271TIP3 OH277386 6.495 2.488 1.835 0.2751 0.1391 -0.4291 40271TIP3 H177387 6.574 2.464 1.786 -0.2558 -1.2230 -0.6566 40271TIP3 H277388 6.446 2.545 1.775 0.9138 0.7154 -0.4131 40272TIP3 OH277389 5.367 2.739 3.840 -0.2197 -0.4065 -0.5809 40272TIP3 H177390 5.425 2.663 3.840 0.7089 0.2641 0.0958 40272TIP3 H277391 5.303 2.721 3.909 0.0463 -0.5370 -0.3667 40273TIP3 OH277392 4.568 1.288 1.613 -0.5073 -0.5728 -0.1233 40273TIP3 H177393 4.661 1.285 1.593 -0.5910 -0.3857 -0.5582 40273TIP3 H277394 4.535 1.202 1.587 -0.5133 -0.5281 -0.2636 40274TIP3 OH277395 5.889 10.435 1.835 0.3649 0.1248 -0.2481 40274TIP3 H177396 5.932 10.467 1.755 -0.2266 -0.4092 -0.7958 40274TIP3 H277397 5.796 10.444 1.817 0.2195 -0.3281 0.2438 40275TIP3 OH277398 6.294 6.239 2.083 -0.4545 -0.2332 -0.1041 40275TIP3 H177399 6.313 6.152 2.047 -0.3120 -0.6757 0.9892 40275TIP3 H277400 6.358 6.250 2.153 0.7531 1.5732 -1.4234 40276TIP3 OH277401 8.255 4.195 10.087 1.0044 -0.1379 -0.0413 40276TIP3 H177402 8.345 4.208 10.058 1.8439 -2.7606 1.0158 40276TIP3 H277403 8.217 4.137 10.021 -0.0755 1.2693 -0.6923 40277TIP3 OH277404 4.031 7.577 5.042 0.3421 -0.2968 0.4786 40277TIP3 H177405 4.016 7.669 5.061 -1.8502 -0.7099 1.0886 40277TIP3 H277406 4.111 7.575 4.989 -0.4569 2.1075 -0.9668 40278TIP3 OH277407 3.401 9.475 12.670 -0.5952 -0.2275 -0.2101 40278TIP3 H177408 3.378 9.532 12.595 -1.2667 0.9729 0.8653 40278TIP3 H277409 3.462 9.528 12.722 -1.3751 -0.3975 0.9124 40279TIP3 OH277410 5.951 2.445 12.906 -0.1977 0.1173 -0.4366 40279TIP3 H177411 6.000 2.362 12.911 0.8780 0.7880 1.1020 40279TIP3 H277412 5.919 2.448 12.816 -0.6505 -2.1769 -0.4271 40280TIP3 OH277413 8.057 10.010 1.075 -0.2689 0.6379 -0.7608 40280TIP3 H177414 8.099 9.985 0.993 -3.1116 1.7501 -2.7231 40280TIP3 H277415 8.033 9.926 1.115 3.3726 -0.0157 0.3566 40281TIP3 OH277416 3.724 9.738 10.954 0.1953 0.1756 -0.1901 40281TIP3 H177417 3.776 9.671 10.998 0.1921 1.3324 1.6721 40281TIP3 H277418 3.634 9.720 10.983 -0.0283 0.0307 -0.9616 40282TIP3 OH277419 1.421 8.784 9.565 -0.0642 -0.0282 0.3378 40282TIP3 H177420 1.475 8.708 9.584 -0.3106 -0.3000 -0.0460 40282TIP3 H277421 1.357 8.787 9.637 -0.2583 -0.3714 0.1797 40283TIP3 OH277422 3.315 0.543 0.040 -0.1889 0.4741 0.3733 40283TIP3 H177423 3.400 0.500 0.052 -0.8259 -0.7443 0.7631 40283TIP3 H277424 3.332 0.636 0.055 1.4526 0.5342 -1.4593 40284TIP3 OH277425 3.823 2.052 2.761 -0.0868 0.4335 0.0881 40284TIP3 H177426 3.822 2.124 2.698 -1.8464 -0.5666 -1.1430 40284TIP3 H277427 3.908 2.058 2.805 1.4610 0.8878 -2.7563 40285TIP3 OH277428 9.522 2.460 3.874 0.1392 0.5038 0.0090 40285TIP3 H177429 9.507 2.553 3.893 0.6669 0.8486 -1.1535 40285TIP3 H277430 9.475 2.414 3.943 0.7939 1.6411 1.2760 40286TIP3 OH277431 8.652 7.342 10.413 0.7009 0.4295 0.0774 40286TIP3 H177432 8.719 7.407 10.434 1.4438 0.0250 -0.9601 40286TIP3 H277433 8.701 7.261 10.402 0.1912 0.3258 -1.7089 40287TIP3 OH277434 10.282 10.144 12.725 0.4642 0.0917 -0.5642 40287TIP3 H177435 10.293 10.159 12.819 0.9900 0.4373 -0.6800 40287TIP3 H277436 10.243 10.056 12.720 2.7127 -1.0031 -0.1005 40288TIP3 OH277437 9.887 8.289 9.509 -0.0977 -0.1306 -0.3019 40288TIP3 H177438 9.811 8.310 9.563 -0.6516 -0.7962 -0.7942 40288TIP3 H277439 9.872 8.337 9.427 -0.1794 -0.5434 -0.5347 40289TIP3 OH277440 7.813 10.895 11.432 0.0589 -0.0667 0.3802 40289TIP3 H177441 7.777 10.808 11.420 0.3450 -0.0373 -0.7474 40289TIP3 H277442 7.798 10.915 11.525 -0.8777 -0.9102 0.4150 40290TIP3 OH277443 2.709 4.289 9.656 -0.2523 0.2795 -0.2069 40290TIP3 H177444 2.752 4.374 9.664 0.3059 -0.0001 -0.1850 40290TIP3 H277445 2.758 4.231 9.714 -1.4150 0.2280 0.7683 40291TIP3 OH277446 11.405 11.065 11.819 0.3321 -0.1110 -0.0781 40291TIP3 H177447 11.377 11.051 11.729 -1.7096 -1.6214 0.7249 40291TIP3 H277448 11.401 11.160 11.830 1.8591 0.2385 -1.8848 40292TIP3 OH277449 9.542 3.142 8.400 0.4179 -0.7890 0.3043 40292TIP3 H177450 9.560 3.144 8.306 -2.0130 -0.9717 -0.2528 40292TIP3 H277451 9.469 3.203 8.411 -1.1029 -2.6919 1.5835 40293TIP3 OH277452 4.034 6.392 10.479 0.2110 0.7497 -0.3950 40293TIP3 H177453 4.123 6.357 10.480 0.2422 0.7875 1.4082 40293TIP3 H277454 4.035 6.462 10.545 -1.7500 -0.8876 1.5227 40294TIP3 OH277455 8.767 0.696 4.156 -0.4899 -0.9094 0.6220 40294TIP3 H177456 8.688 0.724 4.110 0.3260 -0.0395 -0.3021 40294TIP3 H277457 8.811 0.638 4.095 1.4973 1.6342 -0.5627 40295TIP3 OH277458 10.067 11.805 3.895 -0.1836 0.3171 0.6890 40295TIP3 H177459 10.154 11.836 3.920 1.1294 -1.9523 -0.7603 40295TIP3 H277460 10.007 11.866 3.938 2.0494 0.9743 3.1535 40296TIP3 OH277461 1.950 8.227 9.141 -0.1620 -0.1403 -0.1203 40296TIP3 H177462 1.900 8.307 9.160 -0.0758 -0.2921 0.8050 40296TIP3 H277463 1.887 8.156 9.154 -0.5008 -0.2066 -1.8518 40297TIP3 OH277464 1.557 3.649 8.461 -0.2930 -0.0039 0.5989 40297TIP3 H177465 1.475 3.675 8.505 -0.7986 -0.5307 -0.0137 40297TIP3 H277466 1.540 3.560 8.430 0.2169 0.1954 -0.2679 40298TIP3 OH277467 7.592 6.760 11.505 0.6240 -0.6505 -0.4843 40298TIP3 H177468 7.518 6.818 11.486 -0.1813 -1.5165 -0.1084 40298TIP3 H277469 7.646 6.810 11.567 -0.2495 -0.4376 0.1298 40299TIP3 OH277470 8.517 3.994 11.744 0.2076 0.3968 -0.2397 40299TIP3 H177471 8.577 3.919 11.739 0.8191 0.8865 -0.4361 40299TIP3 H277472 8.442 3.961 11.793 1.2067 0.1348 1.1820 40300TIP3 OH277473 1.034 7.979 2.343 0.1146 -0.4794 -0.1914 40300TIP3 H177474 1.002 8.000 2.431 0.6298 -0.0872 -0.0868 40300TIP3 H277475 1.113 7.927 2.358 1.0843 0.8703 -0.3691 40301TIP3 OH277476 4.345 6.958 4.005 -0.7189 0.0334 0.3989 40301TIP3 H177477 4.356 6.908 3.924 -1.1643 -0.9952 0.9511 40301TIP3 H277478 4.268 7.012 3.989 -1.2546 -0.7139 0.3807 40302TIP3 OH277479 11.518 10.736 12.555 0.2066 0.1500 -0.9556 40302TIP3 H177480 11.537 10.664 12.496 0.5309 -0.5463 -0.0189 40302TIP3 H277481 11.596 10.792 12.552 -0.1078 0.5617 -1.7996 40303TIP3 OH277482 0.548 6.393 10.523 -0.1751 0.6060 -0.1617 40303TIP3 H177483 0.609 6.466 10.538 -0.4368 1.0007 -0.9464 40303TIP3 H277484 0.573 6.327 10.588 1.5436 0.4764 -0.9028 40304TIP3 OH277485 5.691 7.136 10.449 0.2820 -1.0527 0.4112 40304TIP3 H177486 5.762 7.151 10.386 0.8162 -0.2715 1.1681 40304TIP3 H277487 5.720 7.061 10.500 -0.4168 -2.0492 -0.6225 40305TIP3 OH277488 7.961 6.883 11.241 0.1688 -0.4419 -0.1050 40305TIP3 H177489 7.996 6.838 11.318 0.6695 0.3838 0.1633 40305TIP3 H277490 7.964 6.976 11.264 0.1308 -0.1981 -1.0426 40306TIP3 OH277491 5.218 9.243 9.737 -0.9384 0.1492 0.7490 40306TIP3 H177492 5.167 9.302 9.792 -1.6335 -0.9523 1.3204 40306TIP3 H277493 5.303 9.238 9.779 -0.8326 0.8189 0.6306 40307TIP3 OH277494 5.208 6.339 11.427 -0.6776 -0.2586 0.3983 40307TIP3 H177495 5.200 6.266 11.489 0.5777 1.0131 2.1537 40307TIP3 H277496 5.129 6.391 11.443 0.8325 1.4592 2.9527 40308TIP3 OH277497 6.214 2.840 10.071 0.5374 -0.0716 -0.3484 40308TIP3 H177498 6.288 2.804 10.022 1.0438 -0.2615 0.5171 40308TIP3 H277499 6.210 2.787 10.151 -0.1466 0.3346 -0.0960 40309TIP3 OH277500 2.090 7.996 1.806 0.1950 0.1610 -0.3201 40309TIP3 H177501 2.023 8.044 1.758 -2.4168 -2.1747 0.7277 40309TIP3 H277502 2.103 7.916 1.756 1.3584 0.0477 0.1246 40310TIP3 OH277503 8.972 3.824 3.535 -0.0917 0.2673 -0.2901 40310TIP3 H177504 9.030 3.802 3.608 1.9905 0.4983 -1.7858 40310TIP3 H277505 8.965 3.743 3.484 0.3772 0.7134 -1.0745 40311TIP3 OH277506 8.923 1.744 1.276 0.0420 0.6726 -0.0394 40311TIP3 H177507 8.983 1.809 1.313 -0.1999 1.6779 -1.3110 40311TIP3 H277508 8.888 1.697 1.351 1.8356 0.5863 0.7802 40312TIP3 OH277509 4.538 9.459 2.825 -0.0833 -0.1173 0.1640 40312TIP3 H177510 4.564 9.550 2.839 0.5927 -0.2380 -0.2856 40312TIP3 H277511 4.573 9.412 2.901 -3.0629 0.4417 2.0750 40313TIP3 OH277512 10.506 11.163 12.874 0.6053 0.5210 -0.2094 40313TIP3 H177513 10.427 11.129 12.915 -0.8088 -0.5815 -3.4966 40313TIP3 H277514 10.577 11.108 12.908 -0.6424 -1.1054 -0.1520 40314TIP3 OH277515 7.021 8.714 0.123 -0.0041 0.1381 0.0038 40314TIP3 H177516 7.112 8.734 0.148 0.0172 0.3991 -0.2671 40314TIP3 H277517 6.971 8.723 0.204 0.5093 -2.0555 0.6228 40315TIP3 OH277518 9.798 0.194 11.535 0.6515 -0.0448 -0.1616 40315TIP3 H177519 9.833 0.237 11.458 1.2080 -0.9557 -0.4292 40315TIP3 H277520 9.736 0.257 11.572 0.3191 0.3676 -1.3926 40316TIP3 OH277521 9.981 8.654 3.029 -0.3681 -0.1166 0.3622 40316TIP3 H177522 10.075 8.641 3.016 -0.5005 -1.1131 0.3372 40316TIP3 H277523 9.962 8.607 3.110 -1.0123 -0.6985 -0.1191 40317TIP3 OH277524 6.942 10.117 8.731 0.2400 -0.6990 -0.6160 40317TIP3 H177525 7.012 10.103 8.668 0.5169 0.7695 -0.6743 40317TIP3 H277526 6.988 10.144 8.811 -0.2551 0.5613 -0.7427 40318TIP3 OH277527 3.147 1.309 4.177 -0.0997 -0.2891 -0.3918 40318TIP3 H177528 3.074 1.252 4.200 0.9618 -1.4751 0.1764 40318TIP3 H277529 3.106 1.393 4.157 -1.4555 -0.2900 1.9759 40319TIP3 OH277530 5.476 6.153 11.535 -0.4908 -0.5889 0.3352 40319TIP3 H177531 5.517 6.067 11.525 -0.7273 -0.5706 -0.9589 40319TIP3 H277532 5.383 6.134 11.548 -0.3926 -0.5555 1.1373 40320TIP3 OH277533 7.039 7.631 1.195 -0.4927 -0.0932 0.2390 40320TIP3 H177534 7.111 7.695 1.195 0.0860 -0.6779 1.9004 40320TIP3 H277535 7.067 7.564 1.132 -0.4609 0.5876 -0.4921 40321TIP3 OH277536 9.917 5.150 12.772 -0.4672 -0.2129 0.5909 40321TIP3 H177537 9.996 5.139 12.720 -2.0103 -2.4869 -1.4297 40321TIP3 H277538 9.939 5.111 12.857 0.6602 -0.5557 0.1637 40322TIP3 OH277539 4.011 6.658 11.097 -0.0142 -0.1626 -0.1624 40322TIP3 H177540 3.949 6.684 11.030 -0.3570 1.1691 0.6152 40322TIP3 H277541 3.964 6.673 11.180 1.1614 0.4621 0.4239 40323TIP3 OH277542 3.871 1.353 4.414 -0.0951 0.6032 -0.3426 40323TIP3 H177543 3.856 1.422 4.478 0.6784 -0.2309 0.7743 40323TIP3 H277544 3.783 1.329 4.384 -0.3708 2.1346 -0.8543 40324TIP3 OH277545 5.445 8.729 1.325 -0.2992 0.3229 -0.5257 40324TIP3 H177546 5.391 8.747 1.249 -1.7515 -1.8561 -0.0928 40324TIP3 H277547 5.419 8.794 1.390 -1.6667 -0.0241 -0.7053 40325TIP3 OH277548 9.760 9.530 11.731 0.0968 -0.4937 0.0804 40325TIP3 H177549 9.833 9.494 11.782 -0.5709 -2.5429 -0.3085 40325TIP3 H277550 9.707 9.576 11.796 1.0141 -0.1482 0.6096 40326TIP3 OH277551 6.670 2.614 1.528 0.1236 -0.1903 -0.7296 40326TIP3 H177552 6.694 2.661 1.447 -1.7097 1.1420 -0.5552 40326TIP3 H277553 6.610 2.546 1.499 -0.1766 -0.0025 -0.5566 40327TIP3 OH277554 8.660 9.406 1.426 -0.1844 -0.0881 -0.5436 40327TIP3 H177555 8.605 9.457 1.485 0.2767 1.5915 -1.4993 40327TIP3 H277556 8.602 9.382 1.354 0.1547 1.2516 -1.3023 40328TIP3 OH277557 6.151 2.793 10.383 -0.2668 0.7739 -0.0388 40328TIP3 H177558 6.145 2.704 10.419 -2.7839 0.5141 -0.8333 40328TIP3 H277559 6.126 2.850 10.456 -0.1778 0.6838 0.0621 40329TIP3 OH277560 7.601 3.450 3.471 -0.1148 -0.1769 0.5632 40329TIP3 H177561 7.609 3.467 3.377 0.3369 2.8913 1.0690 40329TIP3 H277562 7.686 3.415 3.496 0.3915 0.6959 0.1112 40330TIP3 OH277563 9.976 6.590 0.093 -0.6809 -0.8370 -0.4928 40330TIP3 H177564 9.882 6.575 0.105 -1.0933 1.4635 -0.3818 40330TIP3 H277565 10.012 6.587 0.181 -1.2651 1.5265 -0.0973 40331TIP3 OH277566 1.927 4.071 3.581 0.2207 -0.0195 0.1144 40331TIP3 H177567 1.947 4.164 3.589 -0.5833 0.2467 -0.7558 40331TIP3 H277568 1.913 4.057 3.488 -1.0864 -0.6914 0.3805 40332TIP3 OH277569 11.143 0.424 4.093 -0.0723 0.1231 0.2937 40332TIP3 H177570 11.087 0.498 4.118 -0.4110 -0.1168 0.2467 40332TIP3 H277571 11.160 0.377 4.175 -0.6376 -0.2848 0.1824 40333TIP3 OH277572 5.622 2.040 1.946 0.3966 0.0759 -0.5936 40333TIP3 H177573 5.708 2.070 1.917 -0.6687 0.6614 -3.4780 40333TIP3 H277574 5.564 2.116 1.932 -1.0775 -1.1408 -1.4033 40334TIP3 OH277575 8.861 5.715 0.901 0.3591 0.0674 0.4000 40334TIP3 H177576 8.909 5.798 0.895 -0.7130 0.7437 0.8192 40334TIP3 H277577 8.777 5.739 0.941 -0.1279 -1.1581 0.1599 40335TIP3 OH277578 0.757 10.831 11.715 0.2682 -0.3791 0.1246 40335TIP3 H177579 0.733 10.752 11.764 -0.6056 -0.0401 0.2724 40335TIP3 H277580 0.752 10.901 11.779 -0.4033 0.0009 -0.3333 40336TIP3 OH277581 6.862 8.488 2.493 0.2212 0.1444 0.0299 40336TIP3 H177582 6.791 8.511 2.554 0.0895 -1.6736 0.6256 40336TIP3 H277583 6.935 8.545 2.519 -0.3970 0.6602 0.6965 40337TIP3 OH277584 8.274 9.177 3.446 -0.1435 0.0389 -0.3007 40337TIP3 H177585 8.273 9.271 3.461 -1.0801 0.0094 -0.1524 40337TIP3 H277586 8.190 9.158 3.405 -1.5034 -1.2159 2.7662 40338TIP3 OH277587 4.147 5.994 3.026 0.2111 -0.7526 -0.1149 40338TIP3 H177588 4.054 6.016 3.025 0.2150 -0.4507 -3.6302 40338TIP3 H277589 4.150 5.908 3.069 -1.6331 -0.6940 0.2262 40339TIP3 OH277590 8.279 11.016 1.416 0.1132 0.5714 0.0260 40339TIP3 H177591 8.196 10.978 1.387 0.4122 -0.9254 1.0345 40339TIP3 H277592 8.346 10.952 1.393 0.7483 0.8726 0.9483 40340TIP3 OH277593 10.998 0.317 0.114 -0.7667 -0.4309 -0.2967 40340TIP3 H177594 11.040 0.396 0.079 -2.0801 0.1462 -0.6109 40340TIP3 H277595 10.922 0.302 0.057 -0.2198 -2.2808 -0.6122 40341TIP3 OH277596 5.060 6.583 12.720 0.0648 0.0312 -0.2263 40341TIP3 H177597 5.045 6.491 12.742 -0.6283 0.1721 -0.0791 40341TIP3 H277598 5.122 6.614 12.785 0.1861 -0.2913 -0.1844 40342TIP3 OH277599 6.402 5.369 2.392 -0.0875 -0.0831 -0.5125 40342TIP3 H177600 6.374 5.290 2.345 0.5755 -0.5325 -0.1820 40342TIP3 H277601 6.421 5.433 2.323 -0.3205 -0.3237 -0.8013 40343TIP3 OH277602 8.249 3.254 2.574 0.1830 0.7900 0.0918 40343TIP3 H177603 8.291 3.250 2.488 -0.3545 -2.4624 -0.1516 40343TIP3 H277604 8.321 3.244 2.636 0.3648 1.0855 -0.0707 40344TIP3 OH277605 8.068 5.925 2.918 -0.2630 0.2308 -0.0215 40344TIP3 H177606 8.048 5.992 2.982 2.0441 0.3915 0.6149 40344TIP3 H277607 8.044 5.964 2.834 -0.1509 1.3507 0.4484 40345TIP3 OH277608 4.014 11.316 0.639 0.0975 -0.3093 -0.1002 40345TIP3 H177609 4.086 11.255 0.626 1.4160 0.9585 0.9350 40345TIP3 H277610 3.936 11.261 0.642 0.9538 -1.6989 -1.5176 40346TIP3 OH277611 2.213 1.117 12.336 0.5768 -0.0315 0.0885 40346TIP3 H177612 2.146 1.185 12.344 0.8988 0.2192 0.6423 40346TIP3 H277613 2.209 1.092 12.243 0.6577 0.9430 -0.1877 40347TIP3 OH277614 1.390 5.186 12.048 0.1625 0.2271 0.2453 40347TIP3 H177615 1.440 5.199 11.967 1.0916 0.9562 0.9014 40347TIP3 H277616 1.456 5.159 12.112 -0.6526 -0.8845 0.6422 40348TIP3 OH277617 4.590 2.889 10.915 -0.1423 -0.1746 -0.3680 40348TIP3 H177618 4.599 2.823 10.983 0.2039 0.5401 0.2845 40348TIP3 H277619 4.524 2.852 10.855 1.3014 -1.9021 -0.9746 40349TIP3 OH277620 10.713 9.346 2.433 0.2622 0.3644 0.0082 40349TIP3 H177621 10.807 9.360 2.444 1.0802 -3.4600 -0.4421 40349TIP3 H277622 10.680 9.336 2.522 -0.3623 4.1851 0.3430 40350TIP3 OH277623 4.045 7.622 3.800 -0.6578 0.2044 0.0934 40350TIP3 H177624 4.126 7.598 3.754 -0.6797 -0.1108 0.2196 40350TIP3 H277625 3.975 7.585 3.746 -0.6194 -1.7803 1.3217 40351TIP3 OH277626 4.222 8.163 1.659 -0.0102 -0.2088 0.3182 40351TIP3 H177627 4.194 8.137 1.747 -1.0276 -0.6068 -0.1030 40351TIP3 H277628 4.225 8.081 1.610 -0.6958 0.1511 -0.3451 40352TIP3 OH277629 8.971 2.736 8.021 0.3518 -0.4797 0.1757 40352TIP3 H177630 8.879 2.763 8.020 0.3670 -0.4368 -0.3417 40352TIP3 H277631 8.982 2.686 7.940 0.9143 -0.0482 -0.0162 40353TIP3 OH277632 9.858 7.570 1.860 -0.1552 0.4399 -0.1314 40353TIP3 H177633 9.951 7.550 1.875 -0.3838 0.5047 1.6379 40353TIP3 H277634 9.811 7.497 1.902 -0.9123 0.3552 -1.1009 40354TIP3 OH277635 11.539 2.002 0.503 -0.8189 0.4910 -0.0863 40354TIP3 H177636 11.618 1.951 0.522 -0.4555 0.7501 -0.8546 40354TIP3 H277637 11.549 2.082 0.555 1.4603 2.4259 -3.1114 40355TIP3 OH277638 3.794 1.756 9.229 0.6033 -0.1929 0.3024 40355TIP3 H177639 3.709 1.782 9.193 0.6228 1.2222 1.1991 40355TIP3 H277640 3.799 1.662 9.214 -0.5667 -0.0935 -0.8952 40356TIP3 OH277641 8.238 9.936 2.546 -0.5527 -0.0189 0.0596 40356TIP3 H177642 8.283 9.891 2.474 -0.9365 -0.9443 0.3737 40356TIP3 H277643 8.226 10.025 2.515 -0.1893 -0.2508 -0.7870 40357TIP3 OH277644 3.859 10.540 9.787 -0.9185 0.2690 -0.3527 40357TIP3 H177645 3.895 10.495 9.864 -0.3259 -0.6305 -1.1301 40357TIP3 H277646 3.806 10.473 9.743 0.7291 -0.0222 -2.0424 40358TIP3 OH277647 6.002 10.972 10.485 -0.1836 0.2646 -0.2778 40358TIP3 H177648 6.044 10.897 10.442 -0.7482 -0.0747 -0.2524 40358TIP3 H277649 5.925 10.991 10.430 0.2133 1.1405 -0.5588 40359TIP3 OH277650 11.308 8.183 2.716 -0.3560 -0.4263 0.3676 40359TIP3 H177651 11.336 8.233 2.639 -1.9459 -0.7190 -0.4576 40359TIP3 H277652 11.326 8.092 2.693 -1.5241 -0.5855 -0.0289 40360TIP3 OH277653 9.371 9.507 10.168 0.4180 0.6025 -0.2832 40360TIP3 H177654 9.420 9.486 10.088 1.6504 0.2542 0.5422 40360TIP3 H277655 9.410 9.452 10.235 -2.3058 -1.0623 0.0880 40361TIP3 OH277656 2.612 3.629 11.034 -0.7151 -0.4123 -0.2059 40361TIP3 H177657 2.704 3.651 11.045 -0.3677 -2.4671 1.9683 40361TIP3 H277658 2.588 3.663 10.948 1.8104 0.9469 -0.4367 40362TIP3 OH277659 5.908 1.471 1.544 -0.1861 0.1858 -0.1738 40362TIP3 H177660 5.942 1.560 1.557 1.3411 -0.2070 -1.1512 40362TIP3 H277661 5.931 1.450 1.453 1.5970 -2.0380 0.6828 40363TIP3 OH277662 9.132 11.608 0.157 0.2240 -0.4696 -0.0672 40363TIP3 H177663 9.169 11.616 0.246 -1.6967 0.5409 0.7023 40363TIP3 H277664 9.062 11.544 0.167 1.5554 -2.2114 -1.4519 40364TIP3 OH277665 1.535 7.740 3.421 0.2819 0.5795 0.6559 40364TIP3 H177666 1.600 7.754 3.352 1.2417 -0.6841 1.2493 40364TIP3 H277667 1.465 7.690 3.378 0.3758 0.7224 0.3386 40365TIP3 OH277668 8.633 11.495 2.104 0.4381 -0.0758 0.4602 40365TIP3 H177669 8.722 11.483 2.137 0.9027 -2.1097 -1.2826 40365TIP3 H277670 8.579 11.505 2.182 2.1066 0.4916 1.5795 40366TIP3 OH277671 8.314 6.560 5.349 0.2323 0.2920 0.3998 40366TIP3 H177672 8.368 6.482 5.362 0.2487 -0.1326 -1.8126 40366TIP3 H277673 8.375 6.625 5.311 0.1117 1.2520 1.7790 40367TIP3 OH277674 5.088 4.118 9.522 0.0993 0.5872 -0.3224 40367TIP3 H177675 5.083 4.181 9.594 -1.3702 1.9249 -1.5126 40367TIP3 H277676 5.058 4.035 9.560 -1.0795 1.3683 0.5249 40368TIP3 OH277677 3.905 2.379 2.867 0.3405 -0.3002 0.0844 40368TIP3 H177678 3.823 2.376 2.915 -0.8299 0.4395 -1.7602 40368TIP3 H277679 3.973 2.383 2.934 -1.2630 2.2018 1.6951 40369TIP3 OH277680 4.037 3.809 4.373 -0.1869 0.1683 -0.7070 40369TIP3 H177681 4.082 3.862 4.438 -0.9830 -1.3151 1.1362 40369TIP3 H277682 3.966 3.866 4.341 -0.6424 0.4723 0.7698 40370TIP3 OH277683 9.496 10.364 12.120 -0.4436 -0.7758 0.5047 40370TIP3 H177684 9.442 10.385 12.197 -0.5778 0.2712 0.1439 40370TIP3 H277685 9.520 10.449 12.084 -1.3319 -1.2250 -1.2801 40371TIP3 OH277686 4.728 10.217 10.106 0.7958 0.6883 0.5698 40371TIP3 H177687 4.739 10.211 10.201 1.1633 1.5849 0.5918 40371TIP3 H277688 4.813 10.245 10.073 0.4107 1.2785 0.0676 40372TIP3 OH277689 11.882 11.779 11.650 0.0888 0.3824 -0.3477 40372TIP3 H177690 11.823 11.710 11.680 1.2719 -0.2714 0.5963 40372TIP3 H277691 11.942 11.793 11.723 1.4734 0.5940 -1.4663 40373TIP3 OH277692 10.132 3.039 1.575 -1.0576 -0.2939 -0.4226 40373TIP3 H177693 10.206 2.980 1.589 -0.8920 0.2871 1.3148 40373TIP3 H277694 10.106 3.023 1.484 1.8546 0.2756 -1.4490 40374TIP3 OH277695 4.326 2.291 10.957 -0.2817 -0.1304 -0.1267 40374TIP3 H177696 4.240 2.257 10.931 -0.4442 0.0079 0.2238 40374TIP3 H277697 4.339 2.259 11.047 0.9010 -1.8122 -0.8367 40375TIP3 OH277698 9.549 11.021 10.489 0.0244 0.4868 0.4135 40375TIP3 H177699 9.561 11.044 10.397 -0.6391 -0.7360 0.0007 40375TIP3 H277700 9.636 11.032 10.528 0.2979 1.0691 -0.3394 40376TIP3 OH277701 7.975 7.322 2.938 -0.0169 0.2932 0.0445 40376TIP3 H177702 7.926 7.331 3.019 -1.1958 -1.2783 -0.4522 40376TIP3 H277703 8.040 7.254 2.957 -0.8527 -0.7067 -0.5301 40377TIP3 OH277704 2.117 8.196 2.008 0.5157 0.3555 -0.1218 40377TIP3 H177705 2.106 8.123 1.947 1.6242 -1.4645 1.7233 40377TIP3 H277706 2.203 8.233 1.986 0.7722 -0.0916 0.1244 40378TIP3 OH277707 0.798 9.847 12.765 -0.3570 -0.1769 -0.2529 40378TIP3 H177708 0.772 9.929 12.806 2.1679 0.2517 0.6973 40378TIP3 H277709 0.805 9.785 12.838 -1.7845 -1.1616 -0.9025 40379TIP3 OH277710 8.335 7.380 10.258 -0.6840 0.1435 -0.0519 40379TIP3 H177711 8.420 7.421 10.273 -1.5697 2.9990 -1.9182 40379TIP3 H277712 8.324 7.320 10.331 2.4837 0.3743 0.7789 40380TIP3 OH277713 11.172 10.129 2.397 -0.0567 -0.1154 -0.6512 40380TIP3 H177714 11.159 10.166 2.484 2.1905 2.2566 -1.2057 40380TIP3 H277715 11.086 10.095 2.373 -1.2483 1.0047 1.6837 40381TIP3 OH277716 5.896 10.021 1.792 0.0920 0.0191 -0.2702 40381TIP3 H177717 5.839 10.095 1.810 -0.8878 -0.6750 -0.4178 40381TIP3 H277718 5.975 10.060 1.755 -0.3870 0.9861 -0.3143 40382TIP3 OH277719 8.281 3.930 1.608 -0.3563 -0.3801 -0.3366 40382TIP3 H177720 8.235 3.863 1.557 -0.6950 0.6129 -1.3734 40382TIP3 H277721 8.350 3.961 1.550 -1.2104 1.3015 -0.4934 40383TIP3 OH277722 8.276 7.716 3.647 -0.3078 -0.3997 0.3867 40383TIP3 H177723 8.310 7.666 3.572 -0.7759 -1.2877 0.7568 40383TIP3 H277724 8.185 7.735 3.624 -0.5164 -0.8576 0.8123 40384TIP3 OH277725 2.490 7.443 11.785 0.3459 0.1625 -0.2763 40384TIP3 H177726 2.539 7.365 11.757 1.5087 0.2853 1.2860 40384TIP3 H277727 2.555 7.497 11.830 -1.3939 -0.1191 2.8063 40385TIP3 OH277728 11.455 1.307 0.053 -0.3190 -0.5221 -0.7847 40385TIP3 H177729 11.504 1.284 0.132 0.0685 1.1524 -0.4968 40385TIP3 H277730 11.518 1.353 -0.002 -0.9178 -0.5724 -1.5282 40386TIP3 OH277731 0.584 7.378 12.460 -0.1551 -0.1261 -0.7630 40386TIP3 H177732 0.496 7.401 12.490 0.4627 1.1298 0.1849 40386TIP3 H277733 0.578 7.285 12.438 -2.2012 0.3339 -2.5626 40387TIP3 OH277734 1.750 9.722 9.712 -0.2925 0.1769 -0.2365 40387TIP3 H177735 1.815 9.705 9.643 -1.8157 -1.2041 -1.3969 40387TIP3 H277736 1.716 9.809 9.691 2.4102 1.8162 1.4941 40388TIP3 OH277737 10.729 4.637 12.925 0.1315 -0.0193 -0.3520 40388TIP3 H177738 10.657 4.640 12.862 1.0167 -0.6795 -1.4251 40388TIP3 H277739 10.808 4.638 12.871 0.9176 -0.1479 0.7731 40389TIP3 OH277740 6.799 8.394 10.592 -0.0957 -0.0965 0.1970 40389TIP3 H177741 6.892 8.371 10.592 -0.5279 -2.1314 -0.4790 40389TIP3 H277742 6.783 8.426 10.503 -0.0395 0.2558 0.3144 40390TIP3 OH277743 5.626 6.935 11.503 -0.0294 0.0478 -0.2040 40390TIP3 H177744 5.616 6.955 11.410 -0.6633 0.0455 -0.1397 40390TIP3 H277745 5.538 6.909 11.532 -0.1239 1.2652 0.6853 40391TIP3 OH277746 1.543 6.157 12.414 -0.0269 -0.3611 0.1276 40391TIP3 H177747 1.559 6.120 12.328 0.4270 -2.0441 0.8856 40391TIP3 H277748 1.631 6.167 12.452 -0.2772 -1.4148 1.0572 40392TIP3 OH277749 10.422 3.945 11.932 -0.5697 -0.5936 -0.3133 40392TIP3 H177750 10.471 3.924 11.852 -2.1602 2.1888 -2.1934 40392TIP3 H277751 10.344 3.991 11.901 -1.3378 0.4834 2.8640 40393TIP3 OH277752 7.731 3.860 10.338 -0.5530 0.3517 0.2352 40393TIP3 H177753 7.687 3.776 10.351 -0.9793 0.6286 0.5953 40393TIP3 H277754 7.789 3.869 10.413 0.5399 -0.2600 -0.5057 40394TIP3 OH277755 1.668 3.660 12.717 0.2519 0.1172 -0.3368 40394TIP3 H177756 1.736 3.620 12.663 -1.9921 -1.8035 -1.9552 40394TIP3 H277757 1.618 3.586 12.751 -1.6919 1.4409 -0.1470 40395TIP3 OH277758 10.218 10.590 9.255 -0.5532 -0.2552 0.1514 40395TIP3 H177759 10.213 10.524 9.185 -0.2544 0.9438 -1.0508 40395TIP3 H277760 10.253 10.542 9.330 0.0761 -1.3806 -0.8072 40396TIP3 OH277761 8.658 7.651 1.674 -0.3412 -0.3604 -0.5994 40396TIP3 H177762 8.641 7.714 1.604 -0.3593 0.7145 0.3528 40396TIP3 H277763 8.750 7.629 1.664 -0.1235 0.4518 -0.4430 40397TIP3 OH277764 1.239 7.057 9.795 -0.2303 -0.2586 -0.0444 40397TIP3 H177765 1.286 7.006 9.861 0.4371 -1.1365 -1.1534 40397TIP3 H277766 1.222 6.994 9.725 -2.7206 0.1342 0.1238 40398TIP3 OH277767 3.167 3.730 9.108 0.3897 -0.1424 -0.3885 40398TIP3 H177768 3.157 3.821 9.134 -0.5380 -1.0104 2.8875 40398TIP3 H277769 3.249 3.726 9.060 0.1760 2.4617 -1.0806 40399TIP3 OH277770 11.614 5.519 3.940 -0.6519 0.0015 0.3239 40399TIP3 H177771 11.641 5.448 3.998 -0.0961 0.0182 0.0926 40399TIP3 H277772 11.605 5.595 3.997 -0.9134 -0.1775 0.5183 40400TIP3 OH277773 6.556 7.674 2.305 -0.6852 -0.1313 -0.4740 40400TIP3 H177774 6.544 7.599 2.247 0.9544 0.0596 -1.0871 40400TIP3 H277775 6.554 7.637 2.394 -2.1291 -0.5613 -0.6519 40401TIP3 OH277776 5.440 0.167 2.328 -0.0337 0.2536 0.4067 40401TIP3 H177777 5.509 0.101 2.319 0.1437 0.2399 1.7149 40401TIP3 H277778 5.402 0.173 2.240 0.0237 -1.4984 0.2257 40402TIP3 OH277779 5.914 7.445 2.806 0.2857 0.1884 0.1879 40402TIP3 H177780 5.869 7.487 2.732 -0.3511 -1.3728 -0.3516 40402TIP3 H277781 5.847 7.389 2.846 1.5345 -1.7119 -0.2561 40403TIP3 OH277782 6.534 9.139 9.326 0.4491 0.2976 0.1173 40403TIP3 H177783 6.521 9.151 9.420 1.6597 2.4762 0.0779 40403TIP3 H277784 6.456 9.177 9.286 -0.3898 -1.2512 0.2175 40404TIP3 OH277785 1.718 4.343 10.275 -0.4355 -0.4541 -0.3597 40404TIP3 H177786 1.714 4.431 10.312 0.1637 -0.3259 -0.5774 40404TIP3 H277787 1.628 4.323 10.249 -0.5259 0.2203 -0.5894 40405TIP3 OH277788 1.563 11.602 3.947 -0.5732 0.6110 0.2635 40405TIP3 H177789 1.577 11.575 4.038 1.1727 0.8547 0.0982 40405TIP3 H277790 1.468 11.611 3.939 -0.7677 0.4357 2.0121 40406TIP3 OH277791 9.088 2.332 2.198 0.2651 0.1311 0.4652 40406TIP3 H177792 9.158 2.324 2.133 -0.6193 -0.0564 -0.4832 40406TIP3 H277793 9.126 2.295 2.278 2.3727 2.8955 0.8831 40407TIP3 OH277794 11.163 3.230 12.827 0.4132 -0.4242 -0.0256 40407TIP3 H177795 11.254 3.199 12.819 0.6445 0.0923 0.5052 40407TIP3 H277796 11.110 3.153 12.806 0.9497 -0.2769 -2.0796 40408TIP3 OH277797 2.863 0.423 11.227 -0.2652 0.4706 -0.3144 40408TIP3 H177798 2.837 0.340 11.268 1.1645 0.2895 0.2715 40408TIP3 H277799 2.812 0.490 11.273 0.2854 0.1322 0.8310 40409TIP3 OH277800 7.811 8.930 0.258 -0.1346 -0.0189 0.0656 40409TIP3 H177801 7.796 9.007 0.313 -0.1148 -0.0235 0.0770 40409TIP3 H277802 7.765 8.860 0.302 0.3249 -0.1394 0.3660 40410TIP3 OH277803 3.419 4.321 3.592 -0.7029 0.1474 -0.6308 40410TIP3 H177804 3.331 4.342 3.560 -1.1614 -0.6465 0.0632 40410TIP3 H277805 3.424 4.225 3.585 0.3929 0.2475 -1.3789 40411TIP3 OH277806 10.889 7.039 9.089 -0.0798 0.0179 0.0099 40411TIP3 H177807 10.979 7.018 9.115 -0.4594 -0.1668 1.2268 40411TIP3 H277808 10.839 6.960 9.110 -0.6022 0.2669 -0.2798 40412TIP3 OH277809 3.856 4.228 12.514 0.5349 0.1334 0.5555 40412TIP3 H177810 3.887 4.319 12.518 -0.6308 0.5206 1.1926 40412TIP3 H277811 3.831 4.207 12.604 0.9440 -0.8873 0.4439 40413TIP3 OH277812 8.377 11.398 0.417 0.4405 -0.3100 0.1214 40413TIP3 H177813 8.350 11.398 0.508 0.0414 -1.7580 0.0293 40413TIP3 H277814 8.302 11.432 0.369 1.0342 1.5046 0.3905 40414TIP3 OH277815 9.487 10.201 11.876 0.2322 -0.6444 0.0076 40414TIP3 H177816 9.476 10.250 11.957 0.3283 -1.8563 0.7664 40414TIP3 H277817 9.398 10.189 11.843 0.2329 0.3743 -0.4035 40415TIP3 OH277818 2.595 7.667 1.996 -0.6710 0.2059 -0.4640 40415TIP3 H177819 2.566 7.589 1.950 0.8779 -2.0652 2.1253 40415TIP3 H277820 2.541 7.670 2.075 1.3733 -0.1974 1.0430 40416TIP3 OH277821 0.467 9.213 0.301 0.3391 -0.3250 0.1012 40416TIP3 H177822 0.508 9.260 0.228 1.9397 -0.9589 0.5517 40416TIP3 H277823 0.530 9.222 0.373 -1.4764 0.8489 1.6598 40417TIP3 OH277824 9.576 2.158 11.352 -0.0326 -0.3790 0.1489 40417TIP3 H177825 9.520 2.234 11.337 1.8721 1.2369 0.7996 40417TIP3 H277826 9.652 2.172 11.296 1.3298 -0.6938 1.8240 40418TIP3 OH277827 7.320 4.162 3.201 0.3085 -0.1145 -0.0772 40418TIP3 H177828 7.300 4.202 3.116 0.1942 -0.7831 -0.3709 40418TIP3 H277829 7.393 4.214 3.235 2.6852 -1.8496 -2.1138 40419TIP3 OH277830 1.545 8.138 10.543 0.4328 0.2333 1.1407 40419TIP3 H177831 1.480 8.102 10.603 0.9755 -0.7741 1.1463 40419TIP3 H277832 1.577 8.217 10.588 0.8643 -0.5245 2.2139 40420TIP3 OH277833 0.113 1.920 11.956 0.1022 -0.0067 0.4021 40420TIP3 H177834 0.185 1.969 11.917 -0.6519 0.7426 -0.0816 40420TIP3 H277835 0.077 1.869 11.883 -0.3936 0.2861 0.4360 40421TIP3 OH277836 0.596 10.542 0.347 0.0547 -0.3631 -0.4133 40421TIP3 H177837 0.653 10.558 0.422 -0.0809 -0.6488 -0.2467 40421TIP3 H277838 0.579 10.448 0.349 0.4988 -0.4720 -1.1234 40422TIP3 OH277839 6.128 5.251 2.370 -0.2296 0.2111 0.0315 40422TIP3 H177840 6.055 5.278 2.427 -0.1746 0.3507 0.0362 40422TIP3 H277841 6.085 5.217 2.291 -0.3247 -0.7550 0.4916 40423TIP3 OH277842 7.273 0.248 2.358 -0.3083 0.5278 0.0089 40423TIP3 H177843 7.329 0.287 2.291 0.7662 -0.2255 0.4469 40423TIP3 H277844 7.333 0.222 2.428 -1.0727 -1.0464 0.1269 40424TIP3 OH277845 4.561 5.714 4.281 -0.1753 0.2153 -0.2373 40424TIP3 H177846 4.622 5.780 4.313 0.5614 -0.1430 -0.8860 40424TIP3 H277847 4.484 5.764 4.254 -0.6177 0.5699 1.5721 40425TIP3 OH277848 5.038 11.216 5.116 -0.1238 -0.4786 0.3179 40425TIP3 H177849 5.129 11.194 5.093 -0.0684 -1.7305 1.5709 40425TIP3 H277850 5.030 11.309 5.097 0.9272 -0.6988 -1.3489 40426TIP3 OH277851 0.102 10.140 4.107 -0.3455 -0.2598 0.1621 40426TIP3 H177852 0.058 10.076 4.162 -0.4909 -0.1836 0.1334 40426TIP3 H277853 0.032 10.190 4.066 -0.2560 -0.7482 -0.6052 40427TIP3 OH277854 5.464 8.944 3.528 0.2718 -0.1922 0.1216 40427TIP3 H177855 5.488 8.958 3.620 2.1932 1.4513 -0.5532 40427TIP3 H277856 5.516 8.869 3.501 1.3140 0.6171 -0.1571 40428TIP3 OH277857 2.713 2.730 2.523 -0.3470 0.3394 -0.3687 40428TIP3 H177858 2.639 2.737 2.462 -0.5868 1.6630 0.0360 40428TIP3 H277859 2.787 2.705 2.468 -0.9352 -0.2641 -0.9050 40429TIP3 OH277860 4.938 5.678 4.205 0.1100 0.1637 0.0424 40429TIP3 H177861 4.971 5.692 4.294 1.7207 -0.0461 -0.5074 40429TIP3 H277862 5.009 5.705 4.148 -1.1281 0.8943 -1.2284 40430TIP3 OH277863 7.950 10.495 4.537 0.4768 -0.0608 -0.5304 40430TIP3 H177864 7.929 10.582 4.570 1.5339 0.0937 -0.2252 40430TIP3 H277865 7.945 10.438 4.613 0.8674 -0.0698 -0.5092 40431TIP3 OH277866 3.786 5.559 9.944 0.2720 -0.0883 0.2739 40431TIP3 H177867 3.767 5.560 9.850 -1.3896 1.6581 0.5720 40431TIP3 H277868 3.771 5.468 9.969 -1.2190 -0.2041 -0.8299 40432TIP3 OH277869 9.722 0.454 12.030 -0.1749 -0.6101 0.4847 40432TIP3 H177870 9.795 0.486 12.083 1.1394 0.8126 -1.9437 40432TIP3 H277871 9.738 0.360 12.021 0.7606 -0.4990 0.8957 40433TIP3 OH277872 2.738 6.014 3.821 0.7632 -0.3211 -0.6725 40433TIP3 H177873 2.690 5.932 3.806 2.0360 -1.0548 -0.8431 40433TIP3 H277874 2.719 6.037 3.912 -1.6688 0.6021 -1.3275 40434TIP3 OH277875 3.975 5.103 12.907 0.0440 0.4739 -0.1508 40434TIP3 H177876 3.882 5.101 12.882 -1.3388 2.6046 3.8326 40434TIP3 H277877 4.009 5.182 12.864 0.0153 -0.2048 -1.4672 40435TIP3 OH277878 1.838 10.717 10.310 0.3221 -0.1606 0.2264 40435TIP3 H177879 1.887 10.649 10.264 2.0055 1.5269 -0.6225 40435TIP3 H277880 1.768 10.741 10.250 -1.4304 -2.2714 1.2613 40436TIP3 OH277881 7.860 6.508 0.513 0.0290 0.2082 -0.1907 40436TIP3 H177882 7.815 6.509 0.598 -1.1299 -0.9778 -0.7588 40436TIP3 H277883 7.791 6.526 0.449 0.5953 -0.3881 -0.9857 40437TIP3 OH277884 9.954 1.406 0.222 0.2434 -0.2903 0.1028 40437TIP3 H177885 9.891 1.464 0.264 -0.8486 0.8720 -2.9066 40437TIP3 H277886 10.025 1.463 0.194 1.9366 -1.3503 2.0282 40438TIP3 OH277887 6.087 7.132 8.051 -0.4879 0.4892 0.4410 40438TIP3 H177888 6.021 7.175 8.105 0.4052 1.3004 0.9078 40438TIP3 H277889 6.170 7.149 8.096 0.4465 2.2044 -1.7285 40439TIP3 OH277890 7.215 1.384 4.340 -0.5317 0.1814 -0.3241 40439TIP3 H177891 7.174 1.299 4.356 0.7183 -0.2066 1.0508 40439TIP3 H277892 7.309 1.367 4.349 -0.2653 1.7143 -0.0056 40440TIP3 OH277893 5.426 11.792 12.388 -0.0363 0.3469 -0.2355 40440TIP3 H177894 5.420 11.827 12.300 1.6417 2.2506 0.3091 40440TIP3 H277895 5.509 11.828 12.422 -0.0981 -1.1887 1.7314 40441TIP3 OH277896 10.638 1.398 0.926 -0.0067 -0.1783 0.3794 40441TIP3 H177897 10.555 1.433 0.895 0.6334 -0.4885 -1.8346 40441TIP3 H277898 10.691 1.475 0.947 -0.4546 0.0404 0.7181 40442TIP3 OH277899 4.444 11.503 11.358 0.1769 0.6986 -0.2081 40442TIP3 H177900 4.455 11.410 11.380 -0.3602 0.4436 -0.9870 40442TIP3 H277901 4.496 11.515 11.278 -0.5796 0.8185 -0.6897 40443TIP3 OH277902 7.337 1.782 11.237 0.0126 -0.2317 0.0865 40443TIP3 H177903 7.281 1.823 11.171 -0.2016 -0.0120 0.4019 40443TIP3 H277904 7.302 1.813 11.320 0.2185 -0.5892 0.3066 40444TIP3 OH277905 2.623 4.261 4.195 0.8055 -0.6736 0.1143 40444TIP3 H177906 2.585 4.347 4.212 0.4426 -0.9507 0.7782 40444TIP3 H277907 2.596 4.240 4.105 0.2797 -0.4004 0.2014 40445TIP3 OH277908 6.311 1.875 9.155 0.3098 0.7023 -0.0289 40445TIP3 H177909 6.358 1.939 9.209 1.1480 0.0179 0.0852 40445TIP3 H277910 6.284 1.807 9.216 3.5038 -1.4024 -0.6869 40446TIP3 OH277911 3.056 10.642 2.625 0.4495 -0.3093 0.2618 40446TIP3 H177912 2.998 10.568 2.643 0.4676 -0.5941 -0.8095 40446TIP3 H277913 3.140 10.616 2.664 0.3426 -0.6724 0.2541 40447TIP3 OH277914 5.925 6.208 0.173 -0.0628 -0.2693 0.1979 40447TIP3 H177915 5.909 6.282 0.231 2.7804 0.5223 0.1081 40447TIP3 H277916 5.916 6.131 0.229 -1.7458 0.1734 0.5906 40448TIP3 OH277917 2.678 8.735 9.724 0.0799 -0.2188 0.1932 40448TIP3 H177918 2.619 8.754 9.797 -0.1695 -0.3361 0.0264 40448TIP3 H277919 2.679 8.816 9.672 -1.9363 -0.9816 -1.1764 40449TIP3 OH277920 5.558 0.556 12.869 -0.3403 0.0246 0.0190 40449TIP3 H177921 5.624 0.614 12.906 0.3525 -0.4690 -0.4149 40449TIP3 H277922 5.484 0.562 12.929 0.4458 -0.1249 1.0305 40450TIP3 OH277923 2.067 9.868 3.161 0.3962 -0.0727 0.7714 40450TIP3 H177924 1.995 9.929 3.142 -0.7268 -1.2174 1.1990 40450TIP3 H277925 2.036 9.783 3.129 2.1346 -0.3648 -0.2716 40451TIP3 OH277926 0.362 11.329 2.778 -0.0543 -0.1712 -0.3421 40451TIP3 H177927 0.340 11.297 2.690 1.4141 1.1107 -1.2293 40451TIP3 H277928 0.428 11.267 2.810 -1.2936 -1.2063 0.3081 40452TIP3 OH277929 5.012 6.633 10.105 -0.1464 0.2655 -0.2585 40452TIP3 H177930 5.072 6.630 10.179 -0.8295 1.4969 0.3693 40452TIP3 H277931 5.069 6.646 10.029 0.4121 1.4785 0.3328 40453TIP3 OH277932 0.952 2.139 12.391 0.7633 -0.2088 0.0406 40453TIP3 H177933 1.010 2.064 12.377 2.4815 0.9582 0.6382 40453TIP3 H277934 0.937 2.142 12.485 0.2608 -0.0990 -0.0364 40454TIP3 OH277935 0.081 4.807 9.174 -0.0906 0.1879 0.3197 40454TIP3 H177936 0.034 4.888 9.196 -0.4949 -0.4195 1.8003 40454TIP3 H277937 0.109 4.772 9.259 0.0842 -1.2260 -0.2977 40455TIP3 OH277938 10.726 8.798 9.070 -0.8109 0.2392 -0.1427 40455TIP3 H177939 10.802 8.795 9.129 -1.0032 -1.2052 0.0571 40455TIP3 H277940 10.761 8.836 8.989 0.1469 -0.3917 -0.0520 40456TIP3 OH277941 8.649 0.975 3.441 0.1772 -0.2728 0.1368 40456TIP3 H177942 8.604 0.891 3.436 1.3105 -0.8231 -1.8466 40456TIP3 H277943 8.740 0.956 3.416 0.2012 1.6704 -1.5960 40457TIP3 OH277944 11.863 2.938 0.386 -0.2342 0.0520 0.2188 40457TIP3 H177945 11.888 2.893 0.467 -0.5019 0.1792 0.3772 40457TIP3 H277946 11.806 3.009 0.416 -0.3085 0.1195 -0.0809 40458TIP3 OH277947 6.928 11.625 10.213 -0.2261 0.0772 -0.1626 40458TIP3 H177948 6.905 11.609 10.121 0.8011 0.8058 -0.5707 40458TIP3 H277949 6.857 11.585 10.263 -0.6319 -0.6360 -1.2636 40459TIP3 OH277950 7.266 10.670 9.442 -0.1369 -0.3763 0.4870 40459TIP3 H177951 7.294 10.749 9.396 -1.2680 -1.0353 -1.4442 40459TIP3 H277952 7.311 10.674 9.527 0.6302 1.7921 0.0320 40460TIP3 OH277953 0.297 3.936 2.888 0.5281 -0.0398 -0.5731 40460TIP3 H177954 0.221 3.880 2.902 1.4086 -1.4481 -1.2358 40460TIP3 H277955 0.310 3.937 2.793 -0.1574 2.2779 -0.7115 40461TIP3 OH277956 3.214 3.677 8.225 0.2709 -0.2085 -0.3842 40461TIP3 H177957 3.273 3.656 8.153 -0.8335 -0.4399 -1.2561 40461TIP3 H277958 3.170 3.595 8.245 0.4041 -0.0962 0.4228 40462TIP3 OH277959 2.686 10.508 11.207 0.0531 -0.7738 -0.4192 40462TIP3 H177960 2.747 10.436 11.225 0.2291 -0.7302 -0.8365 40462TIP3 H277961 2.665 10.543 11.293 1.7438 0.1454 -0.3309 40463TIP3 OH277962 3.282 4.248 11.569 -0.3693 0.4589 0.1135 40463TIP3 H177963 3.313 4.246 11.660 -1.0231 -1.0048 0.3164 40463TIP3 H277964 3.193 4.283 11.575 -0.7333 -0.4452 0.1542 40464TIP3 OH277965 1.162 11.493 12.939 -0.2841 -0.0394 -0.0339 40464TIP3 H177966 1.142 11.508 12.847 -0.0484 -0.2465 -0.1172 40464TIP3 H277967 1.257 11.490 12.944 -0.3089 -0.8524 0.0861 40465TIP3 OH277968 4.713 6.076 0.126 -0.1659 0.0761 -0.3170 40465TIP3 H177969 4.691 6.028 0.046 -0.9380 0.7845 -0.5499 40465TIP3 H277970 4.631 6.121 0.150 0.0255 -0.2227 0.9397 40466TIP3 OH277971 8.137 2.067 1.160 -0.0529 0.2684 -0.8562 40466TIP3 H177972 8.182 2.019 1.229 -2.9884 -1.6840 -0.1547 40466TIP3 H277973 8.060 2.104 1.202 -3.1214 -2.7265 -3.2528 40467TIP3 OH277974 5.975 9.310 0.062 0.7164 -0.1165 0.4654 40467TIP3 H177975 5.915 9.373 0.102 2.2351 1.7935 -0.0971 40467TIP3 H277976 6.018 9.268 0.136 -2.0669 -2.4768 0.9438 40468TIP3 OH277977 2.640 8.474 0.960 0.0557 0.0974 -0.1288 40468TIP3 H177978 2.580 8.407 0.991 -0.9478 1.3994 0.8271 40468TIP3 H277979 2.653 8.532 1.035 0.2012 1.4728 -1.1763 40469TIP3 OH277980 9.218 7.322 10.899 -0.0870 -0.3224 0.3822 40469TIP3 H177981 9.231 7.316 10.805 -1.2098 -0.8614 0.2484 40469TIP3 H277982 9.186 7.236 10.925 -4.0476 0.9787 0.5142 40470TIP3 OH277983 11.245 9.759 1.247 -0.2029 0.1690 -0.1409 40470TIP3 H177984 11.310 9.827 1.233 -1.9307 1.7974 -0.6655 40470TIP3 H277985 11.246 9.744 1.342 -1.9840 3.3721 0.5498 40471TIP3 OH277986 0.770 4.291 4.643 0.3900 0.3794 -0.4901 40471TIP3 H177987 0.764 4.252 4.730 -0.9383 3.3797 0.9078 40471TIP3 H277988 0.691 4.261 4.598 -0.6402 1.3492 0.5801 40472TIP3 OH277989 5.179 9.409 9.946 0.2055 0.0903 -0.3369 40472TIP3 H177990 5.253 9.365 9.987 0.0451 -0.6492 -0.8234 40472TIP3 H277991 5.111 9.407 10.014 1.0170 1.9554 0.6011 40473TIP3 OH277992 0.924 10.496 9.762 0.5147 -0.3713 -0.1674 40473TIP3 H177993 0.879 10.576 9.790 -0.6016 -0.9123 -0.3705 40473TIP3 H277994 0.939 10.509 9.669 -1.3675 -1.1460 -0.6285 40474TIP3 OH277995 11.860 1.100 1.318 0.0463 0.2799 0.1753 40474TIP3 H177996 11.842 1.073 1.408 1.4753 -0.5806 0.2188 40474TIP3 H277997 11.942 1.148 1.323 0.0988 0.2938 -0.6694 40475TIP3 OH277998 8.652 6.577 1.837 0.5262 -0.1587 0.3529 40475TIP3 H177999 8.640 6.620 1.921 0.1301 0.4699 -0.0126 40475TIP3 H278000 8.587 6.618 1.780 -0.5098 -1.8773 0.2116 40476TIP3 OH278001 1.929 11.196 10.488 -0.1988 -0.1861 0.3541 40476TIP3 H178002 1.910 11.172 10.397 -0.1187 -0.3341 0.3757 40476TIP3 H278003 1.879 11.133 10.540 -0.5952 0.1783 0.4126 40477TIP3 OH278004 2.633 5.270 10.823 0.2988 0.8210 0.5386 40477TIP3 H178005 2.710 5.326 10.834 0.6599 0.5219 -0.3809 40477TIP3 H278006 2.667 5.190 10.783 0.0210 -0.6911 3.1080 40478TIP3 OH278007 10.398 2.407 8.266 -0.5173 0.0292 0.4778 40478TIP3 H178008 10.366 2.334 8.213 0.4922 -1.0238 1.2954 40478TIP3 H278009 10.319 2.451 8.296 -1.1274 -0.3192 -0.5685 40479TIP3 OH278010 11.128 7.675 0.065 -0.0839 -0.4417 -0.2493 40479TIP3 H178011 11.088 7.679 0.152 0.8640 0.4647 0.1610 40479TIP3 H278012 11.059 7.638 0.009 -1.5626 1.2124 0.4008 40480TIP3 OH278013 8.214 11.371 8.937 -0.1665 -0.4814 -0.5218 40480TIP3 H178014 8.297 11.388 8.892 -0.7496 -1.2414 -1.9587 40480TIP3 H278015 8.172 11.456 8.943 -1.0476 -0.6062 -3.4861 40481TIP3 OH278016 3.264 4.606 0.780 -0.6172 -0.2463 0.1058 40481TIP3 H178017 3.355 4.635 0.787 -0.4888 -0.6497 0.0917 40481TIP3 H278018 3.266 4.514 0.803 -1.3259 0.2078 2.1779 40482TIP3 OH278019 11.309 8.621 10.284 0.2140 -0.1558 -0.1170 40482TIP3 H178020 11.317 8.645 10.377 -0.0010 -0.5005 -0.0101 40482TIP3 H278021 11.297 8.526 10.284 -1.3550 0.0170 -0.4046 40483TIP3 OH278022 0.313 10.282 2.288 0.5860 0.8689 0.0444 40483TIP3 H178023 0.252 10.334 2.340 -0.4939 -0.2201 -0.0770 40483TIP3 H278024 0.286 10.296 2.197 -0.1959 -0.4379 0.0503 40484TIP3 OH278025 4.353 10.542 4.374 -0.0436 -0.1172 0.0039 40484TIP3 H178026 4.320 10.453 4.359 -0.4419 0.0392 -0.0419 40484TIP3 H278027 4.377 10.543 4.466 1.3503 -0.7303 -0.3196 40485TIP3 OH278028 11.429 4.369 3.293 -0.7027 0.6365 0.6627 40485TIP3 H178029 11.383 4.408 3.219 1.0726 1.0066 -0.3029 40485TIP3 H278030 11.459 4.443 3.345 2.0141 0.6361 -0.7650 40486TIP3 OH278031 1.633 6.738 9.009 -0.5096 -0.1083 0.0260 40486TIP3 H178032 1.585 6.659 9.033 -0.0253 -0.6709 -0.8178 40486TIP3 H278033 1.620 6.797 9.083 1.5435 -2.0346 2.0818 40487TIP3 OH278034 11.850 9.056 8.967 -0.0387 -0.4583 0.5293 40487TIP3 H178035 11.862 9.132 8.910 -1.8239 -0.6008 -0.0777 40487TIP3 H278036 11.850 9.093 9.056 1.6791 -0.1096 0.4195 40488TIP3 OH278037 10.779 9.691 9.086 -0.1921 0.0015 -0.1734 40488TIP3 H178038 10.844 9.716 9.020 -0.1529 1.1548 0.2842 40488TIP3 H278039 10.710 9.646 9.037 0.8859 -1.1519 -0.6845 40489TIP3 OH278040 3.914 5.530 9.455 -0.3518 0.2260 -0.0803 40489TIP3 H178041 4.002 5.563 9.477 -0.9757 1.7187 0.3172 40489TIP3 H278042 3.857 5.570 9.521 -1.2225 -1.5323 0.2975 40490TIP3 OH278043 6.807 6.816 8.952 0.4342 0.1159 0.6830 40490TIP3 H178044 6.770 6.857 9.030 0.5623 -1.5866 1.6923 40490TIP3 H278045 6.901 6.834 8.958 0.4829 -0.2429 1.0949 40491TIP3 OH278046 4.175 5.172 3.578 0.1195 -0.0973 -0.2672 40491TIP3 H178047 4.126 5.105 3.626 -1.0838 0.3851 -0.8026 40491TIP3 H278048 4.220 5.124 3.509 -0.5043 -0.3983 -0.4716 40492TIP3 OH278049 10.339 7.355 11.325 -0.2105 -0.5203 0.2554 40492TIP3 H178050 10.277 7.283 11.341 -0.3627 -0.3981 0.2093 40492TIP3 H278051 10.398 7.320 11.258 -1.3417 0.0219 -1.0594 40493TIP3 OH278052 2.607 11.370 0.073 0.7211 -0.2886 0.3642 40493TIP3 H178053 2.584 11.399 0.162 1.4729 -1.0004 0.8040 40493TIP3 H278054 2.667 11.297 0.087 0.0556 -1.0739 -0.7251 40494TIP3 OH278055 6.583 0.706 9.798 0.0740 0.1027 -0.7047 40494TIP3 H178056 6.556 0.799 9.797 0.0215 0.1119 0.7048 40494TIP3 H278057 6.564 0.676 9.709 -1.3182 1.0554 -0.7683 40495TIP3 OH278058 1.819 1.826 2.904 0.1406 0.0039 0.7911 40495TIP3 H178059 1.775 1.779 2.974 -0.7591 -0.2222 0.0923 40495TIP3 H278060 1.841 1.911 2.942 -3.5897 1.3430 0.3469 40496TIP3 OH278061 0.743 7.705 3.832 0.0155 0.0884 0.0405 40496TIP3 H178062 0.790 7.785 3.855 -1.3001 0.6129 1.0879 40496TIP3 H278063 0.776 7.640 3.894 -0.1205 0.2734 0.3121 40497TIP3 OH278064 0.272 5.506 3.692 -0.9212 -0.3223 -0.3690 40497TIP3 H178065 0.229 5.447 3.630 0.2663 -3.3098 1.4338 40497TIP3 H278066 0.232 5.485 3.777 0.6594 0.2896 0.5775 40498TIP3 OH278067 11.170 10.534 12.457 -0.1405 0.1636 0.4650 40498TIP3 H178068 11.186 10.440 12.450 0.7887 0.1399 2.3596 40498TIP3 H278069 11.179 10.567 12.368 0.0834 -1.4542 -0.1399 40499TIP3 OH278070 1.347 5.463 1.450 -0.1194 -0.2616 0.1476 40499TIP3 H178071 1.327 5.556 1.458 -0.7218 -0.0401 -2.8876 40499TIP3 H278072 1.439 5.461 1.421 -0.2993 -0.5550 -0.4212 40500TIP3 OH278073 8.609 9.238 4.107 0.3027 0.5671 0.1828 40500TIP3 H178074 8.573 9.287 4.033 -0.9590 -0.8640 -0.2007 40500TIP3 H278075 8.550 9.256 4.180 0.3505 0.3262 0.2822 40501TIP3 OH278076 1.055 4.390 1.857 0.4293 0.2003 0.1882 40501TIP3 H178077 0.987 4.330 1.888 1.5347 -2.0734 -1.4566 40501TIP3 H278078 1.117 4.333 1.812 3.0341 2.2772 0.9293 40502TIP3 OH278079 10.898 7.791 11.829 0.2082 0.7819 -0.6135 40502TIP3 H178080 10.887 7.720 11.893 -0.1413 0.4309 -1.0562 40502TIP3 H278081 10.991 7.813 11.835 0.6796 -0.7651 -1.5477 40503TIP3 OH278082 5.614 5.977 1.879 -0.3138 -0.0013 -0.0959 40503TIP3 H178083 5.695 6.027 1.891 -0.3118 0.2591 -1.0877 40503TIP3 H278084 5.635 5.916 1.808 -1.0783 0.2827 -0.5739 40504TIP3 OH278085 11.126 11.051 12.089 0.4814 0.8149 -0.2187 40504TIP3 H178086 11.080 11.008 12.017 0.1574 0.6416 0.0878 40504TIP3 H278087 11.056 11.079 12.149 0.7183 1.3802 -0.2009 40505TIP3 OH278088 4.247 7.683 1.752 -0.0327 0.0505 -0.3216 40505TIP3 H178089 4.335 7.709 1.726 0.3877 -0.6682 0.3469 40505TIP3 H278090 4.248 7.685 1.847 -1.2374 1.6034 -0.2892 40506TIP3 OH278091 2.209 0.070 1.992 -0.3246 0.1518 -0.1765 40506TIP3 H178092 2.146 0.073 1.920 1.6296 1.0243 -1.9977 40506TIP3 H278093 2.294 0.065 1.948 0.9109 -0.8847 2.1428 40507TIP3 OH278094 4.714 6.897 2.913 -0.5277 -0.4074 -0.0250 40507TIP3 H178095 4.674 6.983 2.901 2.8731 1.1831 -1.1635 40507TIP3 H278096 4.669 6.860 2.988 -0.6541 3.3576 1.9886 40508TIP3 OH278097 0.347 5.598 8.449 0.5384 -0.0329 0.1417 40508TIP3 H178098 0.256 5.582 8.424 0.4391 0.4150 0.2067 40508TIP3 H278099 0.352 5.571 8.541 -0.4403 3.1356 1.2671 40509TIP3 OH278100 11.885 3.445 9.526 0.3424 0.0908 0.5820 40509TIP3 H178101 11.958 3.389 9.497 0.3748 0.9397 -1.1117 40509TIP3 H278102 11.824 3.444 9.453 -0.8595 0.2709 1.5554 40510TIP3 OH278103 3.607 3.718 2.192 0.3664 0.4536 0.0876 40510TIP3 H178104 3.533 3.740 2.248 -0.6442 -0.0403 -1.0087 40510TIP3 H278105 3.683 3.754 2.238 -0.2823 -0.6989 2.2250 40511TIP3 OH278106 6.134 10.089 12.867 -0.0276 -0.9220 0.3038 40511TIP3 H178107 6.127 10.040 12.949 -0.0179 -0.1972 0.7459 40511TIP3 H278108 6.228 10.100 12.853 -0.0408 -0.5500 0.4989 40512TIP3 OH278109 9.682 2.525 2.067 0.7021 -0.2447 0.3456 40512TIP3 H178110 9.697 2.570 1.984 -0.5274 -0.3367 0.0570 40512TIP3 H278111 9.659 2.435 2.042 -1.4905 0.1732 0.6432 40513TIP3 OH278112 1.842 1.106 9.752 0.0109 -0.3090 -0.4192 40513TIP3 H178113 1.846 1.014 9.779 1.1388 -0.2707 -0.3761 40513TIP3 H278114 1.765 1.112 9.696 0.2921 -1.4360 -0.9560 40514TIP3 OH278115 9.032 1.307 11.007 0.5614 -0.0864 -0.3536 40514TIP3 H178116 8.952 1.259 11.025 0.2909 0.7439 0.7077 40514TIP3 H278117 9.022 1.338 10.917 -0.4316 0.2562 -0.1275 40515TIP3 OH278118 5.153 9.649 3.018 0.6978 -0.1115 0.1721 40515TIP3 H178119 5.065 9.628 3.049 0.2172 1.5125 -0.0004 40515TIP3 H278120 5.175 9.731 3.061 2.2515 -0.5948 0.3939 40516TIP3 OH278121 10.234 6.962 12.694 -0.0822 0.1943 0.3983 40516TIP3 H178122 10.248 6.898 12.764 2.1238 0.8406 0.6338 40516TIP3 H278123 10.269 6.919 12.616 -0.6499 0.2701 0.0987 40517TIP3 OH278124 2.205 11.636 2.948 -0.4655 -0.1239 -0.2015 40517TIP3 H178125 2.236 11.727 2.947 -0.6371 -0.0271 -2.3941 40517TIP3 H278126 2.285 11.584 2.951 -0.3447 0.1001 0.5244 40518TIP3 OH278127 7.980 10.747 0.672 0.3967 -0.5731 -0.4386 40518TIP3 H178128 7.955 10.657 0.691 -0.3763 -0.5873 -1.4250 40518TIP3 H278129 8.053 10.740 0.611 -0.7922 -0.5679 -1.9171 40519TIP3 OH278130 6.063 10.050 0.582 0.3428 -0.0002 0.0708 40519TIP3 H178131 6.012 9.984 0.629 -1.2155 -0.4313 -2.0662 40519TIP3 H278132 6.137 10.069 0.639 0.3737 -2.9487 1.1739 40520TIP3 OH278133 11.733 3.625 0.966 -0.5667 -0.1947 0.0695 40520TIP3 H178134 11.751 3.701 1.021 -1.2192 0.4279 -0.5539 40520TIP3 H278135 11.638 3.627 0.953 -0.4064 -0.1752 -1.2590 40521TIP3 OH278136 1.470 3.038 11.848 -0.1720 -0.0729 -0.3429 40521TIP3 H178137 1.549 3.056 11.797 -0.2075 -0.2705 -0.4696 40521TIP3 H278138 1.433 2.960 11.807 0.5341 -1.0554 0.8557 40522TIP3 OH278139 4.425 2.071 12.849 0.3429 -0.1792 -0.3782 40522TIP3 H178140 4.475 2.145 12.884 0.8900 -0.8912 0.3911 40522TIP3 H278141 4.395 2.023 12.927 -2.6256 0.8907 -0.7444 40523TIP3 OH278142 10.331 4.657 1.855 0.5865 0.4543 0.2557 40523TIP3 H178143 10.285 4.586 1.812 -0.9740 0.0487 2.4116 40523TIP3 H278144 10.303 4.736 1.809 -2.3053 0.2165 1.3770 40524TIP3 OH278145 4.459 9.421 11.061 0.2029 0.0961 -0.0624 40524TIP3 H178146 4.410 9.503 11.059 2.0164 1.2671 0.9942 40524TIP3 H278147 4.493 9.411 10.972 -1.4957 -0.5063 -0.6877 40525TIP3 OH278148 0.620 8.708 9.184 -0.3932 0.4189 -0.1196 40525TIP3 H178149 0.634 8.729 9.276 -0.0413 -0.1774 -0.0335 40525TIP3 H278150 0.657 8.620 9.173 1.9041 1.4589 -1.4169 40526TIP3 OH278151 5.386 0.327 0.645 -0.5188 -1.3436 0.0496 40526TIP3 H178152 5.300 0.362 0.621 0.3413 0.7803 -0.1661 40526TIP3 H278153 5.421 0.293 0.563 -0.4657 -0.6011 -0.2465 40527TIP3 OH278154 3.138 10.165 9.171 0.7422 -0.4798 -0.3293 40527TIP3 H178155 3.172 10.135 9.255 1.5050 -0.2950 -0.5697 40527TIP3 H278156 3.207 10.146 9.108 -0.7272 -2.8868 -1.3879 40528TIP3 OH278157 7.272 8.399 9.648 0.1246 0.0547 0.3177 40528TIP3 H178158 7.285 8.304 9.658 -0.1749 -0.6349 -3.8007 40528TIP3 H278159 7.360 8.433 9.632 -0.0655 -0.1038 -1.2009 40529TIP3 OH278160 9.703 6.515 10.014 -0.0067 0.1110 -0.2094 40529TIP3 H178161 9.678 6.592 10.065 -0.9976 -1.0352 1.1264 40529TIP3 H278162 9.747 6.550 9.937 -1.1597 2.0399 -0.0518 40530TIP3 OH278163 1.487 1.299 11.022 0.4519 -0.5542 0.1314 40530TIP3 H178164 1.447 1.219 10.989 -1.8931 0.2735 0.7948 40530TIP3 H278165 1.563 1.269 11.072 1.0526 -2.1516 -1.6185 40531TIP3 OH278166 4.625 4.775 10.195 -0.3714 0.0552 0.3581 40531TIP3 H178167 4.596 4.686 10.214 2.3932 -0.7882 1.1010 40531TIP3 H278168 4.602 4.789 10.103 1.5615 -2.5434 -0.6312 40532TIP3 OH278169 6.432 2.053 4.547 -0.2928 0.9032 0.1419 40532TIP3 H178170 6.490 2.120 4.582 -0.3926 0.8242 0.4640 40532TIP3 H278171 6.366 2.041 4.615 -0.2966 0.5061 0.0706 40533TIP3 OH278172 11.481 1.427 1.654 -0.5067 0.1055 -0.0202 40533TIP3 H178173 11.430 1.483 1.712 1.8941 1.0224 1.3592 40533TIP3 H278174 11.547 1.387 1.711 0.6427 -0.6236 -1.7715 40534TIP3 OH278175 1.928 0.291 0.491 -0.0402 0.4007 -0.4083 40534TIP3 H178176 1.960 0.252 0.410 -2.6841 0.9058 -1.7975 40534TIP3 H278177 1.927 0.218 0.554 1.2199 -0.1942 -1.0298 40535TIP3 OH278178 7.710 0.704 4.280 -0.1499 0.3368 0.0704 40535TIP3 H178179 7.616 0.705 4.297 0.3175 1.1508 3.1209 40535TIP3 H278180 7.738 0.617 4.305 -0.1576 -0.2511 -1.7882 40536TIP3 OH278181 8.296 10.081 12.079 0.2974 -0.5478 0.1587 40536TIP3 H178182 8.265 10.064 12.167 -0.1183 -0.2792 0.0664 40536TIP3 H278183 8.373 10.025 12.069 0.1295 -0.8486 0.5587 40537TIP3 OH278184 8.847 1.179 12.715 -0.2676 0.0184 0.5439 40537TIP3 H178185 8.875 1.151 12.628 0.5805 0.1048 0.7818 40537TIP3 H278186 8.843 1.275 12.710 -0.1942 0.0250 0.6082 40538TIP3 OH278187 9.233 10.808 0.546 -0.5657 0.1203 0.2004 40538TIP3 H178188 9.166 10.785 0.482 -0.2529 0.5080 -0.2682 40538TIP3 H278189 9.303 10.848 0.495 0.1691 -0.5612 0.6467 40539TIP3 OH278190 9.948 9.740 10.413 -0.2590 0.1961 -0.0078 40539TIP3 H178191 9.875 9.679 10.423 -1.1816 1.2649 -0.0100 40539TIP3 H278192 9.985 9.720 10.327 -1.1841 0.2927 -0.4388 40540TIP3 OH278193 3.265 0.340 12.723 -0.2102 -0.0460 -0.1571 40540TIP3 H178194 3.296 0.261 12.769 1.3648 0.0542 -0.9824 40540TIP3 H278195 3.290 0.412 12.780 -0.3405 -0.0581 -0.0847 40541TIP3 OH278196 9.653 0.563 9.805 -0.1755 -0.2894 0.2097 40541TIP3 H178197 9.745 0.554 9.831 0.2040 -0.6288 -1.1596 40541TIP3 H278198 9.652 0.642 9.751 -1.0372 0.6860 1.5904 40542TIP3 OH278199 8.330 9.832 12.567 -0.5266 -0.2319 0.4226 40542TIP3 H178200 8.382 9.865 12.494 -2.0773 0.9085 -0.2211 40542TIP3 H278201 8.345 9.738 12.566 -0.1748 -0.1857 -1.1117 40543TIP3 OH278202 8.280 4.253 1.520 -0.3605 -0.4494 0.6430 40543TIP3 H178203 8.306 4.256 1.611 -0.0008 -1.8027 0.6133 40543TIP3 H278204 8.332 4.182 1.482 -1.0750 -0.4441 -0.4137 40544TIP3 OH278205 1.198 7.812 1.729 -0.2586 0.6166 0.5211 40544TIP3 H178206 1.173 7.720 1.719 2.9463 -0.3748 0.6520 40544TIP3 H278207 1.197 7.847 1.640 0.8247 -0.2690 0.1399 40545TIP3 OH278208 6.935 9.781 2.758 0.3161 0.1360 -0.3224 40545TIP3 H178209 6.912 9.709 2.700 -0.1596 -0.6561 0.8251 40545TIP3 H278210 6.853 9.828 2.772 0.0054 -0.8416 1.2667 40546TIP3 OH278211 10.662 8.276 1.571 0.5013 0.0749 -0.0897 40546TIP3 H178212 10.626 8.195 1.607 0.8186 0.0109 0.0882 40546TIP3 H278213 10.617 8.346 1.618 0.6506 -0.0044 0.1711 40547TIP3 OH278214 7.815 1.929 1.939 -0.3350 0.3804 -0.2933 40547TIP3 H178215 7.868 1.970 2.007 -0.9645 -1.9840 1.7449 40547TIP3 H278216 7.725 1.942 1.967 -0.5793 -1.3837 -0.1402 40548TIP3 OH278217 11.650 9.439 0.863 -0.6554 -0.0083 0.3975 40548TIP3 H178218 11.580 9.501 0.885 -1.0358 -0.9020 1.9209 40548TIP3 H278219 11.624 9.358 0.909 1.7770 -0.1306 1.7147 40549TIP3 OH278220 9.397 5.824 10.810 -0.0439 -0.0402 0.2787 40549TIP3 H178221 9.333 5.856 10.747 0.3274 -1.8282 -1.0841 40549TIP3 H278222 9.360 5.742 10.843 0.4286 0.1526 1.3487 40550TIP3 OH278223 3.836 1.301 2.540 -0.0617 0.0086 0.2357 40550TIP3 H178224 3.871 1.390 2.537 0.7102 -0.2910 -0.0021 40550TIP3 H278225 3.912 1.246 2.562 -0.7147 -0.4935 1.3484 40551TIP3 OH278226 8.023 0.265 10.065 -0.3382 -1.0761 -0.3189 40551TIP3 H178227 7.933 0.274 10.098 -1.5460 -0.0715 -3.5493 40551TIP3 H278228 8.046 0.352 10.034 2.0151 -1.2008 0.8887 40552TIP3 OH278229 6.362 7.722 3.717 0.2578 -0.1955 -0.0614 40552TIP3 H178230 6.426 7.778 3.761 -0.4857 -0.1786 1.0592 40552TIP3 H278231 6.414 7.662 3.664 1.2357 -0.5582 1.2596 40553TIP3 OH278232 9.957 5.503 1.071 -0.5858 -0.0824 0.2112 40553TIP3 H178233 9.953 5.591 1.109 -1.5582 -0.0182 -0.0143 40553TIP3 H278234 10.041 5.500 1.025 0.5412 -0.0795 2.1337 40554TIP3 OH278235 2.614 2.176 8.868 0.7219 0.1117 0.3708 40554TIP3 H178236 2.693 2.225 8.886 0.1233 1.7240 -1.0670 40554TIP3 H278237 2.645 2.091 8.837 1.8253 0.1213 1.3869 40555TIP3 OH278238 0.984 3.658 11.800 -0.2563 0.2442 -0.3638 40555TIP3 H178239 0.902 3.632 11.843 0.6957 -1.4836 0.5206 40555TIP3 H278240 0.963 3.658 11.707 -1.0527 -1.0938 -0.2182 40556TIP3 OH278241 7.449 0.490 9.240 -0.1704 -0.2056 -0.4442 40556TIP3 H178242 7.535 0.448 9.234 -0.1938 -0.1694 -1.0904 40556TIP3 H278243 7.467 0.583 9.222 -0.4135 -0.2757 -1.0437 40557TIP3 OH278244 7.282 1.577 9.700 -0.1097 -0.0584 -0.5124 40557TIP3 H178245 7.371 1.610 9.712 0.0846 -1.3162 2.2767 40557TIP3 H278246 7.226 1.653 9.712 0.5393 0.5016 -0.9772 40558TIP3 OH278247 10.218 10.018 4.029 -0.3963 -0.1111 -0.2293 40558TIP3 H178248 10.261 9.988 3.949 -2.6216 -0.5705 -1.3416 40558TIP3 H278249 10.228 10.113 4.027 -0.1911 -0.1405 -0.9141 40559TIP3 OH278250 4.928 7.703 9.220 0.0874 0.2639 0.7467 40559TIP3 H178251 5.010 7.685 9.174 -0.6380 3.3257 -2.1521 40559TIP3 H278252 4.862 7.651 9.173 0.0233 -0.5491 1.7034 40560TIP3 OH278253 1.632 7.820 10.817 0.0216 0.6009 0.3121 40560TIP3 H178254 1.608 7.904 10.856 0.1417 1.0252 -0.5107 40560TIP3 H278255 1.555 7.765 10.828 0.4556 0.2919 2.2449 40561TIP3 OH278256 6.456 5.471 10.006 -1.1562 -0.0362 0.0343 40561TIP3 H178257 6.535 5.423 9.981 -1.5629 -1.0810 0.6894 40561TIP3 H278258 6.449 5.541 9.941 0.3704 0.1558 0.0364 40562TIP3 OH278259 8.222 0.149 3.323 0.0309 -0.0478 -0.1829 40562TIP3 H178260 8.140 0.186 3.293 -0.0562 -1.0671 -1.2575 40562TIP3 H278261 8.280 0.153 3.248 0.3390 -1.1167 -0.0259 40563TIP3 OH278262 2.072 3.868 7.985 -0.1143 -0.4092 -0.3097 40563TIP3 H178263 1.979 3.865 8.008 -0.2692 -2.0666 -1.0292 40563TIP3 H278264 2.106 3.781 8.008 0.8499 -0.4208 -1.6491 40564TIP3 OH278265 7.667 2.320 9.082 0.0568 -0.1839 -0.2784 40564TIP3 H178266 7.735 2.323 9.150 1.3623 2.8482 -1.5336 40564TIP3 H278267 7.679 2.236 9.039 2.3073 -0.1991 0.2713 40565TIP3 OH278268 4.655 11.316 0.840 -0.0916 0.0338 -0.3565 40565TIP3 H178269 4.632 11.361 0.922 0.5965 1.0974 -0.7316 40565TIP3 H278270 4.720 11.372 0.799 0.8511 -1.3378 -0.8357 40566TIP3 OH278271 10.685 4.215 3.275 -0.0648 -0.3186 -0.5878 40566TIP3 H178272 10.711 4.122 3.278 2.8107 0.3403 -1.3387 40566TIP3 H278273 10.659 4.230 3.185 1.9179 0.0715 -1.1602 40567TIP3 OH278274 3.128 10.203 9.537 -0.4615 -0.4285 -0.5706 40567TIP3 H178275 3.074 10.276 9.507 -3.7030 -2.2112 0.4396 40567TIP3 H278276 3.167 10.235 9.619 1.4965 1.4478 -2.1253 40568TIP3 OH278277 0.503 11.009 8.101 -0.2751 -1.0827 -0.0314 40568TIP3 H178278 0.467 11.081 8.050 1.3716 0.0551 0.3317 40568TIP3 H278279 0.525 10.942 8.036 0.9032 -0.0429 -0.7505 40569TIP3 OH278280 5.659 11.512 8.640 0.4963 -0.0387 -0.5244 40569TIP3 H178281 5.689 11.476 8.557 1.0543 -1.4022 0.2292 40569TIP3 H278282 5.717 11.473 8.706 -1.7064 -1.3577 0.8016 40570TIP3 OH278283 10.303 9.650 9.083 -0.2722 -0.0569 -0.2528 40570TIP3 H178284 10.287 9.710 9.010 0.1649 0.6133 0.1936 40570TIP3 H278285 10.288 9.563 9.046 -0.7464 0.3139 -0.9540 40571TIP3 OH278286 10.287 11.664 1.845 0.0154 -0.4005 -0.0901 40571TIP3 H178287 10.195 11.677 1.868 0.1695 -0.5489 0.6556 40571TIP3 H278288 10.327 11.634 1.926 0.4236 -1.8200 -0.7876 40572TIP3 OH278289 6.140 10.253 1.096 -0.1554 0.0768 0.3161 40572TIP3 H178290 6.070 10.213 1.043 2.0133 -2.7638 -0.6755 40572TIP3 H278291 6.129 10.215 1.183 1.4613 -2.3956 -0.4452 40573TIP3 OH278292 8.853 3.524 4.193 -0.8900 -0.3954 0.3031 40573TIP3 H178293 8.889 3.584 4.128 -1.3689 -0.7472 -0.2963 40573TIP3 H278294 8.850 3.576 4.274 -3.4642 1.2413 -0.6834 40574TIP3 OH278295 2.647 1.210 11.559 -0.0406 0.0436 -0.0125 40574TIP3 H178296 2.676 1.299 11.581 0.0566 -0.1608 0.7165 40574TIP3 H278297 2.710 1.179 11.494 0.3207 0.2663 0.2282 40575TIP3 OH278298 3.594 9.460 3.361 0.0797 0.2938 -0.1808 40575TIP3 H178299 3.613 9.407 3.438 -1.0844 2.2426 1.5535 40575TIP3 H278300 3.521 9.415 3.318 0.6974 -0.7765 -0.1511 40576TIP3 OH278301 2.706 8.020 10.813 0.2655 0.6690 -0.3712 40576TIP3 H178302 2.780 8.063 10.770 0.8005 0.7080 0.5625 40576TIP3 H278303 2.691 8.071 10.893 0.5312 -0.5043 0.4541 40577TIP3 OH278304 6.732 8.828 1.985 0.0674 -0.1641 0.4239 40577TIP3 H178305 6.817 8.873 1.989 -0.2234 0.4311 0.0708 40577TIP3 H278306 6.746 8.758 1.921 -0.1796 1.0261 -0.9970 40578TIP3 OH278307 6.087 10.898 9.940 0.1475 -0.3265 0.0471 40578TIP3 H178308 6.115 10.976 9.988 1.9665 0.1898 -1.7104 40578TIP3 H278309 6.029 10.931 9.871 -1.7421 -0.9635 1.2494 40579TIP3 OH278310 4.727 5.068 3.071 0.3371 -0.4532 0.4070 40579TIP3 H178311 4.717 5.160 3.096 -0.5172 -1.1159 2.7543 40579TIP3 H278312 4.639 5.041 3.043 0.4057 -0.7649 0.4933 40580TIP3 OH278313 10.999 1.601 9.097 -0.7449 0.5911 -0.3076 40580TIP3 H178314 11.021 1.623 9.006 -1.5199 1.5717 -0.2725 40580TIP3 H278315 10.963 1.682 9.133 -0.4897 0.1941 0.8684 40581TIP3 OH278316 0.941 4.807 9.811 0.1393 0.5243 0.2862 40581TIP3 H178317 0.919 4.875 9.747 -1.6283 -0.8122 -0.6010 40581TIP3 H278318 0.946 4.726 9.760 3.7752 0.1009 1.0292 40582TIP3 OH278319 10.202 5.950 0.143 0.3680 -0.1211 0.0227 40582TIP3 H178320 10.250 6.024 0.104 1.0344 -0.2743 0.5451 40582TIP3 H278321 10.216 5.959 0.237 -0.1437 -0.5146 0.1401 40583TIP3 OH278322 4.428 2.335 11.529 -0.8520 -0.5463 -1.1755 40583TIP3 H178323 4.358 2.271 11.521 0.2413 -1.8356 -0.7263 40583TIP3 H278324 4.446 2.362 11.439 -2.0862 0.0314 -1.2791 40584TIP3 OH278325 0.928 2.616 2.075 0.3309 -0.0691 0.3855 40584TIP3 H178326 0.935 2.534 2.026 1.3619 0.8102 -1.0086 40584TIP3 H278327 0.906 2.589 2.164 -0.3896 -1.7887 -0.2718 40585TIP3 OH278328 6.515 4.406 0.246 0.2290 -0.1863 -0.6952 40585TIP3 H178329 6.511 4.479 0.308 0.6640 -0.6674 -0.0930 40585TIP3 H278330 6.425 4.374 0.240 0.1443 0.0194 -0.4997 40586TIP3 OH278331 4.685 9.004 2.594 -0.7247 -0.4098 -0.3934 40586TIP3 H178332 4.775 8.984 2.620 -0.5414 -0.9592 -1.3736 40586TIP3 H278333 4.692 9.032 2.503 -1.2238 2.4407 0.3653 40587TIP3 OH278334 8.206 4.465 0.960 -0.2745 -0.2777 -0.6454 40587TIP3 H178335 8.178 4.552 0.930 0.8988 0.6089 0.7342 40587TIP3 H278336 8.136 4.437 1.019 0.6844 1.0371 1.1931 40588TIP3 OH278337 3.212 6.628 9.618 -0.4350 -0.2937 0.3863 40588TIP3 H178338 3.176 6.712 9.647 -1.6199 -0.4217 -0.6230 40588TIP3 H278339 3.297 6.622 9.662 -0.9197 0.7983 1.5448 40589TIP3 OH278340 4.697 9.907 9.012 -0.1456 0.3056 0.1038 40589TIP3 H178341 4.624 9.880 9.067 -0.2071 1.1896 0.4821 40589TIP3 H278342 4.656 9.932 8.929 -0.3580 1.3201 0.4968 40590TIP3 OH278343 7.836 10.282 10.060 0.4818 0.0052 -0.1822 40590TIP3 H178344 7.834 10.254 9.968 -0.7049 -0.7070 0.0314 40590TIP3 H278345 7.744 10.299 10.082 0.9260 2.0327 0.3468 40591TIP3 OH278346 3.355 4.550 8.886 -0.3040 -0.0574 0.2169 40591TIP3 H178347 3.293 4.623 8.883 0.4159 0.5805 -3.1256 40591TIP3 H278348 3.434 4.584 8.844 0.2289 -2.5962 -1.0117 40592TIP3 OH278349 9.985 6.531 12.743 -0.1817 0.1048 0.8877 40592TIP3 H178350 10.032 6.447 12.738 -0.2447 0.0980 0.3440 40592TIP3 H278351 9.974 6.547 12.837 1.0554 0.1956 1.0220 40593TIP3 OH278352 8.773 7.066 9.008 0.7740 -0.3432 -0.5059 40593TIP3 H178353 8.683 7.075 9.039 0.7987 -0.3663 -0.4262 40593TIP3 H278354 8.820 7.139 9.047 1.3289 -1.6393 1.4350 40594TIP3 OH278355 2.909 0.667 1.469 0.1522 -0.5878 -0.0009 40594TIP3 H178356 2.881 0.720 1.544 -0.2240 -1.4393 0.4739 40594TIP3 H278357 2.948 0.730 1.409 -0.7557 0.3151 0.3143 40595TIP3 OH278358 1.369 3.658 3.749 0.0844 -0.0396 -0.4965 40595TIP3 H178359 1.325 3.597 3.691 -0.0055 -0.0268 -0.4430 40595TIP3 H278360 1.462 3.642 3.736 0.0700 0.1194 -0.8110 40596TIP3 OH278361 5.784 11.504 9.329 0.5519 -0.1031 -0.2203 40596TIP3 H178362 5.733 11.586 9.330 2.4848 1.2161 -1.7288 40596TIP3 H278363 5.719 11.436 9.313 -1.0746 1.1561 0.6500 40597TIP3 OH278364 7.054 10.549 11.339 0.3579 -0.2018 -0.4399 40597TIP3 H178365 6.982 10.612 11.333 -1.1284 -1.8695 -0.8984 40597TIP3 H278366 7.049 10.514 11.427 0.2829 -0.6870 -0.6316 40598TIP3 OH278367 6.721 10.630 12.382 -0.5657 0.1793 -0.1673 40598TIP3 H178368 6.802 10.583 12.398 -0.5696 0.2754 0.1435 40598TIP3 H278369 6.661 10.599 12.450 -1.3697 -1.2259 -1.4519 40599TIP3 OH278370 6.493 0.379 9.794 0.0574 -0.6981 0.3290 40599TIP3 H178371 6.492 0.286 9.817 -1.2714 -0.5358 1.0749 40599TIP3 H278372 6.461 0.381 9.703 1.9971 -1.0892 -0.4031 40600TIP3 OH278373 3.788 2.491 3.387 -0.3357 0.7860 0.3427 40600TIP3 H178374 3.804 2.582 3.360 -0.4967 0.6418 -0.2530 40600TIP3 H278375 3.704 2.495 3.434 0.4748 1.2237 1.8355 40601TIP3 OH278376 1.404 2.500 10.863 0.2698 -0.0938 -0.0690 40601TIP3 H178377 1.397 2.513 10.768 1.2590 -1.5286 -0.3571 40601TIP3 H278378 1.421 2.407 10.874 -1.5690 -0.3045 1.6351 40602TIP3 OH278379 9.137 4.769 2.909 -0.0355 -0.2996 0.1963 40602TIP3 H178380 9.046 4.785 2.885 0.3604 -0.6851 -1.7105 40602TIP3 H278381 9.136 4.681 2.947 -0.5498 -0.0498 0.7690 40603TIP3 OH278382 11.944 5.504 9.263 0.1790 0.3342 -1.4110 40603TIP3 H178383 11.856 5.542 9.255 0.6753 1.3399 -2.4091 40603TIP3 H278384 11.928 5.409 9.269 -1.0205 0.5757 -0.3120 40604TIP3 OH278385 4.592 1.707 2.088 -0.0958 -0.2136 -0.3802 40604TIP3 H178386 4.560 1.768 2.021 0.0129 0.1500 -0.0983 40604TIP3 H278387 4.645 1.760 2.146 0.2739 -0.6409 -0.3208 40605TIP3 OH278388 5.561 7.156 2.253 -0.3495 -0.2092 -0.2806 40605TIP3 H178389 5.472 7.161 2.221 -0.8496 -1.6635 0.7805 40605TIP3 H278390 5.577 7.063 2.269 0.9840 0.1157 0.5288 40606TIP3 OH278391 0.574 11.353 1.222 0.1489 0.4972 -0.2964 40606TIP3 H178392 0.644 11.419 1.224 -0.0422 0.7322 2.0022 40606TIP3 H278393 0.599 11.293 1.152 0.9663 2.3338 -1.6540 40607TIP3 OH278394 7.898 11.184 2.740 0.1040 -0.3032 0.2293 40607TIP3 H178395 7.952 11.242 2.795 -1.6016 0.3585 1.2640 40607TIP3 H278396 7.835 11.242 2.698 -0.2600 -1.1538 -0.4259 40608TIP3 OH278397 7.949 11.710 10.015 -0.4509 -0.2707 -0.2720 40608TIP3 H178398 8.016 11.767 9.977 0.0266 -1.0043 -0.5627 40608TIP3 H278399 7.867 11.739 9.974 -0.0566 -0.4976 -1.2447 40609TIP3 OH278400 8.964 4.704 10.490 0.5329 0.3158 0.0087 40609TIP3 H178401 8.905 4.629 10.493 -0.1559 0.7721 -1.2544 40609TIP3 H278402 9.051 4.666 10.474 -0.0068 -0.1899 -2.1181 40610TIP3 OH278403 11.596 10.586 9.494 0.3734 0.0588 -0.5620 40610TIP3 H178404 11.501 10.581 9.495 0.3802 0.0329 0.0123 40610TIP3 H278405 11.623 10.525 9.425 0.0383 -0.9228 0.1545 40611TIP3 OH278406 8.773 5.508 9.279 0.0102 -0.0431 -0.0438 40611TIP3 H178407 8.823 5.455 9.217 2.3556 1.8874 0.0529 40611TIP3 H278408 8.786 5.466 9.364 1.0445 0.1200 -0.1136 40612TIP3 OH278409 8.049 7.759 0.821 -0.1600 -0.1833 0.5173 40612TIP3 H178410 8.023 7.678 0.863 2.4669 -0.0392 2.6741 40612TIP3 H278411 8.143 7.749 0.805 0.7032 3.0113 2.5460 40613TIP3 OH278412 4.903 3.149 3.054 -0.1330 -0.7128 0.0775 40613TIP3 H178413 4.915 3.202 3.133 1.7461 -1.1230 0.1019 40613TIP3 H278414 4.837 3.196 3.004 0.6262 1.0139 0.6437 40614TIP3 OH278415 5.995 1.947 3.683 -0.2113 -0.0109 -0.1566 40614TIP3 H178416 5.934 1.995 3.628 0.5615 0.8179 -0.3108 40614TIP3 H278417 5.952 1.863 3.698 -0.6220 -0.1092 -1.6869 40615TIP3 OH278418 2.125 1.096 11.634 -0.0414 -0.4302 0.1823 40615TIP3 H178419 2.085 1.081 11.720 1.5544 -0.5054 0.9550 40615TIP3 H278420 2.116 1.013 11.589 -2.2381 0.0249 -0.3643 40616TIP3 OH278421 8.924 3.204 1.518 0.5035 -0.3446 0.0443 40616TIP3 H178422 8.940 3.246 1.602 -0.6929 -0.1768 0.2013 40616TIP3 H278423 8.838 3.235 1.491 1.2433 0.3634 -1.7056 40617TIP3 OH278424 7.033 7.686 1.593 -0.0279 -0.4201 0.1309 40617TIP3 H178425 6.972 7.750 1.556 1.1064 1.1710 0.8596 40617TIP3 H278426 7.053 7.627 1.520 -0.2612 0.7267 -0.8985 40618TIP3 OH278427 11.212 2.321 10.932 1.0252 -0.3092 -0.2740 40618TIP3 H178428 11.241 2.383 10.864 -0.2721 1.0254 0.3513 40618TIP3 H278429 11.179 2.376 11.002 -0.3580 -1.7306 0.2284 40619TIP3 OH278430 8.558 3.671 1.491 -0.2878 -0.8374 0.2558 40619TIP3 H178431 8.473 3.656 1.532 -0.9719 0.5193 -0.5898 40619TIP3 H278432 8.605 3.727 1.552 -2.2807 3.4281 -1.6806 40620TIP3 OH278433 3.324 7.390 9.602 0.1935 0.6498 0.3587 40620TIP3 H178434 3.378 7.407 9.525 -0.3601 0.4831 -0.0680 40620TIP3 H278435 3.311 7.296 9.602 -0.9842 0.7946 -0.1483 40621TIP3 OH278436 8.367 1.292 0.983 0.0398 0.2124 -0.2477 40621TIP3 H178437 8.306 1.259 1.050 0.2648 0.3194 0.0134 40621TIP3 H278438 8.427 1.219 0.969 0.4656 0.4650 0.2411 40622TIP3 OH278439 6.358 8.889 2.595 -0.1153 0.3489 -0.3773 40622TIP3 H178440 6.318 8.872 2.510 -0.9273 -1.2962 0.3003 40622TIP3 H278441 6.319 8.972 2.623 -3.3721 -1.2961 0.3671 40623TIP3 OH278442 7.136 1.271 3.786 -0.1333 0.4924 0.1714 40623TIP3 H178443 7.182 1.339 3.835 0.2124 -0.9954 2.0221 40623TIP3 H278444 7.141 1.193 3.842 -2.1022 -0.5840 -1.0350 40624TIP3 OH278445 10.482 9.182 10.577 0.0868 0.4889 -0.0279 40624TIP3 H178446 10.518 9.232 10.504 -0.6058 1.1037 0.0362 40624TIP3 H278447 10.483 9.243 10.651 1.5526 -0.3775 0.7091 40625TIP3 OH278448 3.109 4.443 10.139 -0.0865 0.5307 0.2667 40625TIP3 H178449 3.094 4.495 10.059 -2.3064 0.0417 0.3229 40625TIP3 H278450 3.104 4.352 10.110 -2.0462 0.3354 1.1132 40626TIP3 OH278451 6.526 10.822 1.568 -0.0985 0.0471 0.1647 40626TIP3 H178452 6.436 10.837 1.598 0.0432 0.3684 0.4328 40626TIP3 H278453 6.579 10.838 1.646 0.2812 0.9152 -0.2701 40627TIP3 OH278454 7.845 8.598 9.123 0.0240 -0.0924 -0.0580 40627TIP3 H178455 7.914 8.532 9.126 -0.0465 -0.3639 -2.3221 40627TIP3 H278456 7.786 8.576 9.195 1.6211 -0.6060 1.1316 40628TIP3 OH278457 10.512 6.385 3.557 -0.0059 -0.1643 -0.4347 40628TIP3 H178458 10.461 6.310 3.586 0.2115 -0.0773 0.1803 40628TIP3 H278459 10.602 6.362 3.576 -0.0209 0.6625 0.6995 40629TIP3 OH278460 0.867 11.243 12.115 -0.0944 0.3115 -0.4914 40629TIP3 H178461 0.836 11.194 12.191 0.3837 -3.0503 -2.2905 40629TIP3 H278462 0.962 11.250 12.128 -0.2280 1.4285 0.0513 40630TIP3 OH278463 2.440 1.865 10.008 0.4667 0.2723 -0.3089 40630TIP3 H178464 2.417 1.860 9.916 -2.2264 -0.0581 0.3107 40630TIP3 H278465 2.377 1.925 10.046 1.3846 0.2339 1.3792 40631TIP3 OH278466 0.275 2.478 9.122 -0.3645 -0.8695 -0.2521 40631TIP3 H178467 0.206 2.484 9.056 -0.8865 -1.2881 0.2413 40631TIP3 H278468 0.332 2.552 9.104 -2.1449 0.8081 0.6780 40632TIP3 OH278469 11.771 7.124 1.657 -0.3243 -0.1831 -0.2697 40632TIP3 H178470 11.680 7.101 1.641 0.4678 -3.0851 -1.3797 40632TIP3 H278471 11.814 7.111 1.572 1.1639 1.0107 0.2526 40633TIP3 OH278472 4.486 6.103 11.431 -0.0709 0.3466 -0.7091 40633TIP3 H178473 4.396 6.135 11.436 0.4121 1.6412 0.0435 40633TIP3 H278474 4.533 6.152 11.498 1.1378 -0.5492 -0.8645 40634TIP3 OH278475 6.594 11.007 0.545 0.9925 -0.0835 -0.0543 40634TIP3 H178476 6.654 10.944 0.505 0.6082 -0.3188 -0.2663 40634TIP3 H278477 6.601 11.085 0.490 2.6016 0.6196 1.0650 40635TIP3 OH278478 5.346 0.165 11.188 -0.4065 -0.2105 -0.2640 40635TIP3 H178479 5.396 0.238 11.224 -0.6282 0.1960 -0.7729 40635TIP3 H278480 5.385 0.087 11.229 1.0965 0.0401 -1.1341 40636TIP3 OH278481 4.984 11.743 3.964 0.2303 0.3079 0.1436 40636TIP3 H178482 5.031 11.723 4.045 0.9156 -0.9544 -0.5336 40636TIP3 H278483 4.948 11.659 3.935 -1.5021 1.0467 0.0399 40637TIP3 OH278484 0.377 10.615 3.163 0.2142 -0.1759 -0.2332 40637TIP3 H178485 0.444 10.630 3.230 -1.0637 1.3880 0.7592 40637TIP3 H278486 0.376 10.696 3.111 -2.3790 0.7948 1.1629 40638TIP3 OH278487 5.801 5.381 12.022 -0.2193 0.3851 0.4252 40638TIP3 H178488 5.787 5.315 11.954 -0.0411 0.4054 0.3701 40638TIP3 H278489 5.714 5.421 12.034 -0.0812 0.9371 -0.3563 40639TIP3 OH278490 5.532 10.756 11.597 -0.0924 0.2836 0.1680 40639TIP3 H178491 5.534 10.755 11.501 0.5749 0.5164 0.1701 40639TIP3 H278492 5.471 10.686 11.621 -0.2378 0.2039 -0.4270 40640TIP3 OH278493 10.631 11.699 1.897 0.1484 0.0583 0.5003 40640TIP3 H178494 10.585 11.616 1.891 -0.6781 0.5230 0.1307 40640TIP3 H278495 10.720 11.680 1.870 0.1922 -0.8742 1.2777 40641TIP3 OH278496 11.464 1.428 0.971 0.0570 -0.2334 0.3821 40641TIP3 H178497 11.368 1.431 0.967 0.0372 -0.7553 0.4111 40641TIP3 H278498 11.487 1.345 0.929 0.4825 -0.2265 0.5966 40642TIP3 OH278499 6.446 7.269 2.726 0.3928 -0.4732 -0.8371 40642TIP3 H178500 6.523 7.272 2.670 0.5422 1.8744 -0.6385 40642TIP3 H278501 6.373 7.292 2.668 0.3801 0.7709 -0.3726 40643TIP3 OH278502 11.004 10.894 0.484 0.4991 0.2824 -0.1304 40643TIP3 H178503 10.984 10.899 0.390 -0.7351 0.5587 0.1248 40643TIP3 H278504 11.007 10.985 0.513 1.2322 0.2062 0.0315 40644TIP3 OH278505 10.727 6.593 8.526 -0.3360 0.4595 0.6212 40644TIP3 H178506 10.670 6.639 8.587 -0.0124 0.9736 0.5371 40644TIP3 H278507 10.811 6.586 8.571 -0.6208 -0.8750 1.0132 40645TIP3 OH278508 5.623 10.840 1.409 -0.1323 0.7301 0.4418 40645TIP3 H178509 5.693 10.890 1.365 0.5044 -0.6344 -0.1558 40645TIP3 H278510 5.669 10.786 1.473 -0.4568 -1.1329 -0.8401 40646TIP3 OH278511 1.026 9.737 3.856 0.9463 -0.2853 -0.5404 40646TIP3 H178512 1.078 9.691 3.922 0.3805 1.3658 1.1555 40646TIP3 H278513 0.968 9.794 3.906 -0.1957 0.3624 -2.4659 40647TIP3 OH278514 8.536 0.821 3.773 0.3899 -0.0929 -0.0156 40647TIP3 H178515 8.529 0.908 3.736 -1.0599 -0.1089 0.1537 40647TIP3 H278516 8.534 0.835 3.868 0.9633 -0.2679 0.0296 40648TIP3 OH278517 3.515 2.659 4.696 -0.1952 0.0934 -0.1725 40648TIP3 H178518 3.506 2.669 4.791 0.2340 1.2824 -0.2314 40648TIP3 H278519 3.602 2.694 4.677 -0.2201 -0.2740 -0.9903 40649TIP3 OH278520 4.588 10.602 0.923 -0.2427 0.2082 -0.0561 40649TIP3 H178521 4.501 10.605 0.962 0.3715 2.4100 1.3890 40649TIP3 H278522 4.642 10.557 0.988 0.0879 0.7765 0.0774 40650TIP3 OH278523 5.761 6.697 9.873 -0.4247 0.0747 -0.2074 40650TIP3 H178524 5.707 6.649 9.809 -0.1102 0.9872 -1.1880 40650TIP3 H278525 5.848 6.658 9.864 -0.4677 -0.0600 -0.0483 40651TIP3 OH278526 4.616 4.676 0.202 -0.3423 0.2757 -0.1044 40651TIP3 H178527 4.612 4.747 0.266 -1.3231 0.1626 -0.0240 40651TIP3 H278528 4.679 4.706 0.137 -2.5889 2.4476 -1.4702 40652TIP3 OH278529 1.404 4.350 8.591 -0.1396 -0.3637 -0.3845 40652TIP3 H178530 1.322 4.398 8.581 -0.3194 -0.6909 -0.5117 40652TIP3 H278531 1.464 4.393 8.531 -0.0481 0.2394 0.1287 40653TIP3 OH278532 3.167 9.218 9.797 -0.3548 -0.3861 0.3515 40653TIP3 H178533 3.089 9.170 9.825 -0.2725 -0.7418 -0.0124 40653TIP3 H278534 3.239 9.156 9.808 -0.0109 0.1720 1.3520 40654TIP3 OH278535 5.103 1.581 11.690 -0.6976 0.1384 0.0673 40654TIP3 H178536 5.010 1.569 11.709 -0.4472 -0.0321 1.2436 40654TIP3 H278537 5.148 1.558 11.771 0.3443 0.7644 -0.3055 40655TIP3 OH278538 3.190 7.348 8.059 -0.3285 0.0053 -0.4310 40655TIP3 H178539 3.202 7.435 8.021 -0.5613 0.2260 -0.0019 40655TIP3 H278540 3.277 7.307 8.053 -0.3372 0.0695 -1.1038 40656TIP3 OH278541 4.356 4.923 9.287 0.1336 0.5440 -0.6373 40656TIP3 H178542 4.388 4.845 9.333 -2.2421 0.5706 1.2571 40656TIP3 H278543 4.336 4.986 9.356 0.0742 2.0899 -1.9963 40657TIP3 OH278544 3.796 2.486 12.303 -0.4927 0.3981 0.6509 40657TIP3 H178545 3.711 2.477 12.346 -0.0359 -0.3345 1.4287 40657TIP3 H278546 3.776 2.515 12.214 -1.5674 -0.1634 0.7074 40658TIP3 OH278547 6.969 5.387 11.082 -0.4547 0.6450 0.7506 40658TIP3 H178548 6.883 5.424 11.099 -0.7079 1.3590 -1.6895 40658TIP3 H278549 7.028 5.463 11.079 -0.0731 0.3503 0.6430 40659TIP3 OH278550 1.834 5.198 9.130 -0.5521 -0.0786 -0.4164 40659TIP3 H178551 1.751 5.244 9.127 -0.8902 -0.6972 -0.6674 40659TIP3 H278552 1.894 5.259 9.174 -0.5345 1.2836 -2.2510 40660TIP3 OH278553 3.330 3.706 11.855 0.2132 -1.1876 0.1879 40660TIP3 H178554 3.305 3.686 11.945 1.3606 3.0113 1.7002 40660TIP3 H278555 3.252 3.744 11.816 1.1513 2.6523 1.6211 40661TIP3 OH278556 6.882 1.171 3.839 0.1887 0.2261 0.1278 40661TIP3 H178557 6.898 1.129 3.755 0.7807 1.1189 -0.2193 40661TIP3 H278558 6.940 1.247 3.840 -0.9823 1.1519 0.6527 40662TIP3 OH278559 8.681 9.846 11.800 -0.1072 0.7206 -0.4552 40662TIP3 H178560 8.739 9.793 11.855 1.2389 1.3601 -1.2273 40662TIP3 H278561 8.649 9.785 11.734 1.2350 0.7820 -1.1908 40663TIP3 OH278562 9.769 6.840 12.121 -0.0810 -0.2685 0.0603 40663TIP3 H178563 9.715 6.777 12.170 0.5391 1.3467 3.0727 40663TIP3 H278564 9.833 6.870 12.185 0.5103 2.4063 -1.6571 40664TIP3 OH278565 3.600 9.269 1.691 0.6718 -0.0278 -0.2568 40664TIP3 H178566 3.524 9.210 1.683 -0.0814 0.9026 -0.1850 40664TIP3 H278567 3.638 9.247 1.775 -0.5914 0.6792 0.5409 40665TIP3 OH278568 5.427 11.463 12.473 0.2324 -0.4314 -0.6597 40665TIP3 H178569 5.468 11.481 12.558 -0.3331 -0.8312 -0.2860 40665TIP3 H278570 5.412 11.549 12.434 0.6238 -0.2513 -0.4134 40666TIP3 OH278571 11.072 0.878 10.132 -0.7504 0.3352 0.3396 40666TIP3 H178572 11.029 0.804 10.090 0.0711 -0.5114 0.9488 40666TIP3 H278573 11.112 0.928 10.060 -2.8037 1.2229 -0.2534 40667TIP3 OH278574 8.022 9.977 8.860 0.2399 0.2592 -0.1812 40667TIP3 H178575 8.012 9.897 8.808 -1.2954 -0.4665 1.1395 40667TIP3 H278576 8.113 9.974 8.891 0.2902 -0.8447 -0.3757 40668TIP3 OH278577 10.794 10.556 12.202 0.4990 -0.2867 -0.1342 40668TIP3 H178578 10.800 10.482 12.142 0.8173 -0.6517 0.3434 40668TIP3 H278579 10.867 10.613 12.179 -0.6604 0.6933 -1.5681 40669TIP3 OH278580 10.413 7.379 10.834 -0.1259 0.2415 0.3758 40669TIP3 H178581 10.376 7.400 10.920 0.0500 0.5436 0.3800 40669TIP3 H278582 10.387 7.452 10.778 -0.5252 -0.1192 0.0871 40670TIP3 OH278583 8.377 0.163 2.599 -0.4686 0.0931 0.8234 40670TIP3 H178584 8.323 0.166 2.520 -0.3295 -0.8602 0.6860 40670TIP3 H278585 8.319 0.196 2.668 -1.5458 -1.7259 0.8444 40671TIP3 OH278586 2.530 7.771 9.941 0.0934 0.0601 -0.2135 40671TIP3 H178587 2.458 7.774 9.879 -1.3617 -0.5086 1.3585 40671TIP3 H278588 2.600 7.723 9.895 -0.8210 -0.1090 -1.4711 40672TIP3 OH278589 0.867 4.672 1.234 -0.0908 0.1284 -0.1459 40672TIP3 H178590 0.918 4.621 1.172 1.3824 2.8325 -1.3470 40672TIP3 H278591 0.884 4.763 1.210 -0.7737 1.3077 3.2045 40673TIP3 OH278592 9.862 0.092 3.124 -0.3270 -0.3454 0.1250 40673TIP3 H178593 9.929 0.071 3.189 -1.0757 -0.6489 0.8060 40673TIP3 H278594 9.868 0.186 3.112 -0.8345 -0.1382 1.3696 40674TIP3 OH278595 4.190 8.669 11.140 -0.7734 -0.4296 0.5852 40674TIP3 H178596 4.170 8.576 11.130 0.1707 -0.6342 0.4581 40674TIP3 H278597 4.112 8.707 11.179 -2.0554 -0.8491 -1.4237 40675TIP3 OH278598 6.739 5.581 1.024 0.2625 -0.0831 -0.8375 40675TIP3 H178599 6.749 5.554 0.933 0.2362 -0.8955 -0.6050 40675TIP3 H278600 6.824 5.563 1.064 0.6267 1.2957 -0.9494 40676TIP3 OH278601 11.086 7.177 2.088 -0.0875 0.0921 -0.0280 40676TIP3 H178602 11.068 7.140 2.174 -0.4436 -0.1911 -0.2151 40676TIP3 H278603 11.071 7.103 2.028 0.6997 0.1392 -0.2830 40677TIP3 OH278604 8.416 2.581 12.176 -0.0153 0.3702 -0.2211 40677TIP3 H178605 8.358 2.633 12.121 0.8631 -0.3955 -1.9447 40677TIP3 H278606 8.366 2.502 12.196 -0.9489 1.3333 1.5167 40678TIP3 OH278607 0.854 4.358 8.550 -0.2798 -0.0252 -0.6252 40678TIP3 H178608 0.905 4.290 8.595 0.1861 0.2325 -0.7586 40678TIP3 H278609 0.827 4.317 8.468 0.3936 0.1010 -0.9159 40679TIP3 OH278610 10.970 10.059 2.707 0.1029 -0.6425 -0.0644 40679TIP3 H178611 10.959 9.973 2.667 -0.4590 0.6066 -2.8316 40679TIP3 H278612 11.065 10.074 2.709 0.1302 -0.6607 -1.1393 40680TIP3 OH278613 8.672 7.052 3.255 0.2285 0.0242 0.0438 40680TIP3 H178614 8.751 7.106 3.260 -0.7496 1.5243 -0.1888 40680TIP3 H278615 8.674 6.999 3.335 1.2314 0.3636 0.2562 40681TIP3 OH278616 1.375 1.659 10.167 -0.6217 -0.1857 -0.3429 40681TIP3 H178617 1.280 1.646 10.178 -0.8009 0.7619 -0.7149 40681TIP3 H278618 1.404 1.582 10.118 -1.7903 1.0747 -3.2018 40682TIP3 OH278619 6.437 4.445 12.716 -0.3418 -0.9041 0.4507 40682TIP3 H178620 6.455 4.352 12.725 -0.2162 -1.0431 -0.9706 40682TIP3 H278621 6.399 4.453 12.628 0.9543 0.5568 -0.0217 40683TIP3 OH278622 5.954 3.194 0.950 0.3838 -0.6802 -0.2943 40683TIP3 H178623 6.010 3.174 0.875 -0.0290 -0.4818 -0.6620 40683TIP3 H278624 5.891 3.123 0.953 -1.4271 0.7772 -1.9409 40684TIP3 OH278625 1.856 8.384 3.915 -0.3333 -0.2914 -0.3663 40684TIP3 H178626 1.895 8.470 3.934 -2.2454 0.8328 -1.2095 40684TIP3 H278627 1.885 8.363 3.827 0.2356 -0.5878 -0.1132 40685TIP3 OH278628 8.478 6.362 0.923 0.1785 -0.1538 0.0157 40685TIP3 H178629 8.525 6.319 0.851 0.6534 0.7422 -0.2271 40685TIP3 H278630 8.473 6.296 0.992 2.0910 -0.1986 0.1612 40686TIP3 OH278631 10.350 2.133 11.032 -0.7683 0.1900 -0.1837 40686TIP3 H178632 10.371 2.144 11.124 -1.1212 0.9324 -0.1884 40686TIP3 H278633 10.363 2.039 11.016 1.4610 0.4066 0.0565 40687TIP3 OH278634 11.530 0.940 4.152 0.0618 -0.0532 -0.1767 40687TIP3 H178635 11.564 0.893 4.076 1.5090 1.8355 -0.7689 40687TIP3 H278636 11.460 0.995 4.116 0.6867 0.7761 -0.1398 40688TIP3 OH278637 8.535 8.929 12.504 -0.5508 -0.5083 -0.3703 40688TIP3 H178638 8.559 9.009 12.550 1.0366 -0.2157 -1.6060 40688TIP3 H278639 8.572 8.859 12.557 0.0447 -0.2610 -0.4455 40689TIP3 OH278640 11.842 7.656 0.072 -0.5260 -0.5683 0.0606 40689TIP3 H178641 11.915 7.652 0.010 -1.1145 -1.1627 -0.6096 40689TIP3 H278642 11.863 7.589 0.138 0.7403 0.9249 1.2648 40690TIP3 OH278643 3.948 5.062 12.380 -0.0093 -0.2422 0.6082 40690TIP3 H178644 3.994 5.144 12.364 0.3395 -0.4672 0.4317 40690TIP3 H278645 4.018 4.997 12.389 -0.2971 -0.9261 -1.4195 40691TIP3 OH278646 2.518 9.311 11.470 0.8418 -0.1268 -0.2732 40691TIP3 H178647 2.477 9.391 11.502 -0.3850 -0.1894 -1.6095 40691TIP3 H278648 2.449 9.245 11.473 0.8257 -0.2726 -2.4230 40692TIP3 OH278649 3.325 11.349 1.581 0.1058 -0.2548 -0.5224 40692TIP3 H178650 3.375 11.430 1.592 -0.2055 -0.2066 0.6432 40692TIP3 H278651 3.318 11.338 1.486 2.0771 -0.1166 -0.7173 40693TIP3 OH278652 5.912 1.345 11.106 0.3440 -0.1820 0.3868 40693TIP3 H178653 5.962 1.358 11.187 2.3791 -0.8945 -0.7017 40693TIP3 H278654 5.958 1.397 11.040 1.2108 -2.7954 -1.2068 40694TIP3 OH278655 0.717 4.840 12.843 -0.2758 0.4946 0.2726 40694TIP3 H178656 0.680 4.926 12.825 0.4842 0.5930 -0.9318 40694TIP3 H278657 0.678 4.783 12.777 -1.7937 -0.4011 1.8815 40695TIP3 OH278658 9.809 5.623 3.880 0.3291 0.2084 -0.0487 40695TIP3 H178659 9.784 5.655 3.793 0.7472 -1.8597 -0.9909 40695TIP3 H278660 9.741 5.658 3.938 0.6502 2.5766 -0.9582 40696TIP3 OH278661 10.508 0.944 11.159 -0.9609 -0.0389 0.3055 40696TIP3 H178662 10.502 1.017 11.098 -1.0049 0.0366 0.4004 40696TIP3 H278663 10.491 0.982 11.245 0.9475 0.2014 0.6168 40697TIP3 OH278664 1.518 5.594 9.168 0.5481 0.1741 0.2815 40697TIP3 H178665 1.574 5.663 9.206 0.5915 0.2580 0.0650 40697TIP3 H278666 1.467 5.639 9.101 0.0459 0.1465 0.6416 40698TIP3 OH278667 0.484 3.136 8.718 -0.4895 -0.1089 -0.0171 40698TIP3 H178668 0.409 3.193 8.698 -0.9726 -0.7971 -0.2157 40698TIP3 H278669 0.445 3.052 8.742 0.1818 -0.1057 1.1862 40699TIP3 OH278670 7.288 7.733 9.388 -0.2890 -0.1251 0.6383 40699TIP3 H178671 7.233 7.659 9.413 -0.5814 0.7320 2.8320 40699TIP3 H278672 7.366 7.724 9.442 -0.1285 0.8991 0.6042 40700TIP3 OH278673 3.172 5.370 10.978 -0.7674 0.0986 0.0568 40700TIP3 H178674 3.122 5.308 11.032 0.1891 -0.2283 0.5977 40700TIP3 H278675 3.263 5.340 10.985 -0.4647 0.7886 -0.7537 40701TIP3 OH278676 1.464 5.446 0.181 -0.7413 0.6370 0.6298 40701TIP3 H178677 1.500 5.363 0.213 0.6700 1.6483 1.7881 40701TIP3 H278678 1.382 5.421 0.138 -0.9070 -1.2320 1.8942 40702TIP3 OH278679 1.943 8.322 10.287 -0.7253 -0.0222 0.5230 40702TIP3 H178680 1.970 8.268 10.212 0.4387 -0.3677 1.1620 40702TIP3 H278681 1.861 8.282 10.317 -0.0012 -1.3221 0.8443 40703TIP3 OH278682 8.481 7.248 3.572 -0.5262 -0.4102 -0.3402 40703TIP3 H178683 8.511 7.277 3.658 0.3916 -0.1402 -0.7376 40703TIP3 H278684 8.424 7.173 3.590 -2.0456 0.8951 0.6394 40704TIP3 OH278685 9.276 3.883 8.763 -0.0123 -0.3397 -0.3384 40704TIP3 H178686 9.324 3.938 8.701 -0.2781 -0.5479 -0.7316 40704TIP3 H278687 9.320 3.798 8.759 0.3031 -0.2090 0.1585 40705TIP3 OH278688 5.735 7.563 3.296 0.0622 -0.3266 0.2359 40705TIP3 H178689 5.701 7.504 3.364 1.2431 -2.0900 -0.6277 40705TIP3 H278690 5.816 7.597 3.334 0.4979 -0.9748 -0.0933 40706TIP3 OH278691 3.406 5.021 9.443 0.3560 -0.3300 0.0542 40706TIP3 H178692 3.462 4.944 9.454 0.7810 0.0541 0.6312 40706TIP3 H278693 3.438 5.084 9.508 -1.5875 -0.5772 1.3348 40707TIP3 OH278694 0.565 3.375 12.249 -0.4386 -0.2010 0.3138 40707TIP3 H178695 0.580 3.390 12.342 -0.4227 0.9892 0.1361 40707TIP3 H278696 0.619 3.298 12.228 2.1693 1.4072 0.6117 40708TIP3 OH278697 6.686 2.818 4.429 -0.0083 -0.1329 -0.5566 40708TIP3 H178698 6.725 2.808 4.515 -0.5604 2.3434 0.0371 40708TIP3 H278699 6.607 2.764 4.432 -0.4220 0.5204 0.7635 40709TIP3 OH278700 1.757 8.824 11.861 -0.0903 0.3758 -0.0667 40709TIP3 H178701 1.725 8.902 11.907 -0.3351 -1.1486 2.5457 40709TIP3 H278702 1.733 8.751 11.918 2.8104 -1.3886 -0.9132 40710TIP3 OH278703 11.539 11.000 8.201 -0.1336 0.1401 -0.7284 40710TIP3 H178704 11.574 11.042 8.280 1.7070 -1.9486 -0.3224 40710TIP3 H278705 11.461 10.954 8.232 -0.1801 0.4127 -0.4275 40711TIP3 OH278706 5.588 7.687 11.299 0.1800 0.1137 0.0832 40711TIP3 H178707 5.505 7.669 11.342 -1.1636 1.5346 -1.7618 40711TIP3 H278708 5.564 7.713 11.210 2.5845 0.9080 -0.4122 40712TIP3 OH278709 5.758 7.581 3.669 0.2392 -0.0262 -0.0306 40712TIP3 H178710 5.762 7.487 3.651 -1.1625 0.4321 -3.8138 40712TIP3 H278711 5.665 7.598 3.684 0.1117 0.9749 -1.6548 40713TIP3 OH278712 9.474 1.197 11.287 -0.1957 0.4997 0.4725 40713TIP3 H178713 9.427 1.227 11.365 0.6001 -1.7350 1.9052 40713TIP3 H278714 9.564 1.226 11.301 -0.2329 0.9056 -0.0980 40714TIP3 OH278715 5.698 4.342 0.981 -0.2514 -0.2344 0.4277 40714TIP3 H178716 5.767 4.287 1.020 1.1330 2.0800 1.4280 40714TIP3 H278717 5.650 4.377 1.056 -2.2940 -1.4152 -0.2505 40715TIP3 OH278718 0.327 2.182 4.379 -0.4014 0.4494 -0.0588 40715TIP3 H178719 0.337 2.220 4.466 -0.9359 2.3711 -0.7795 40715TIP3 H278720 0.234 2.188 4.361 -0.2804 0.1569 -0.8119 40716TIP3 OH278721 11.566 7.277 2.371 0.2846 -0.8541 0.1840 40716TIP3 H178722 11.528 7.323 2.446 -1.1289 -1.4676 -0.1374 40716TIP3 H278723 11.660 7.277 2.389 0.0270 -0.4668 1.6655 40717TIP3 OH278724 11.807 7.872 9.907 0.1407 0.2637 0.3634 40717TIP3 H178725 11.852 7.816 9.845 -1.0099 -0.5889 0.2630 40717TIP3 H278726 11.845 7.959 9.894 -0.5995 0.2812 -2.0988 40718TIP3 OH278727 6.279 6.739 3.304 -0.4520 0.0771 -0.3956 40718TIP3 H178728 6.344 6.716 3.370 -0.4885 -0.7815 -0.6453 40718TIP3 H278729 6.314 6.817 3.262 0.6886 -0.6699 -0.8824 40719TIP3 OH278730 5.523 6.478 12.711 0.3471 0.6512 0.2583 40719TIP3 H178731 5.546 6.474 12.618 1.8297 0.2623 0.6047 40719TIP3 H278732 5.591 6.533 12.750 0.2452 0.1106 1.2410 40720TIP3 OH278733 2.717 6.920 2.286 0.6052 -0.0827 -0.0978 40720TIP3 H178734 2.630 6.890 2.315 -0.4161 1.3334 -1.5253 40720TIP3 H278735 2.726 7.007 2.325 1.1833 -0.0259 -0.3481 40721TIP3 OH278736 9.799 5.657 8.367 -0.1965 0.0263 0.1297 40721TIP3 H178737 9.712 5.616 8.371 -0.9262 1.3240 -1.3455 40721TIP3 H278738 9.837 5.641 8.453 -1.9068 -0.5462 0.8255 40722TIP3 OH278739 9.349 10.464 10.609 0.4138 -0.2686 -0.0670 40722TIP3 H178740 9.387 10.397 10.552 0.1538 0.3380 -0.9742 40722TIP3 H278741 9.346 10.542 10.554 -0.8881 0.0401 0.4272 40723TIP3 OH278742 2.919 1.098 11.020 -0.2060 -0.4210 0.0563 40723TIP3 H178743 2.962 1.182 11.036 0.5554 -0.9938 1.2227 40723TIP3 H278744 2.898 1.099 10.927 0.4339 0.7666 -0.0999 40724TIP3 OH278745 7.304 10.336 0.953 0.4751 -0.1320 -0.2957 40724TIP3 H178746 7.237 10.269 0.968 0.5137 -0.6734 -2.3081 40724TIP3 H278747 7.264 10.396 0.890 1.5208 0.0873 -0.7692 40725TIP3 OH278748 3.820 6.185 11.627 -0.3770 -0.4398 -0.0112 40725TIP3 H178749 3.736 6.140 11.637 0.1706 -2.4006 -3.0231 40725TIP3 H278750 3.797 6.271 11.591 -1.1586 -0.0398 1.3587 40726TIP3 OH278751 4.765 1.835 2.487 -0.0910 -0.2572 0.4467 40726TIP3 H178752 4.749 1.844 2.393 0.6211 -1.1024 0.2369 40726TIP3 H278753 4.802 1.920 2.513 0.3336 -0.2517 -0.1720 40727TIP3 OH278754 6.048 8.444 1.768 0.0788 -0.5572 0.2518 40727TIP3 H178755 6.056 8.447 1.672 -1.2290 -0.2812 0.1275 40727TIP3 H278756 6.133 8.473 1.800 0.4717 -0.4633 -0.8335 40728TIP3 OH278757 6.461 3.048 1.728 -0.5018 0.7981 0.1317 40728TIP3 H178758 6.509 3.119 1.685 -0.2864 0.8180 0.4036 40728TIP3 H278759 6.413 3.090 1.799 1.9268 0.3053 2.2098 40729TIP3 OH278760 0.228 4.157 3.823 0.0773 -0.1681 -0.3983 40729TIP3 H178761 0.237 4.133 3.915 -0.4888 -0.0818 -0.3171 40729TIP3 H278762 0.217 4.073 3.777 1.3278 -0.2856 -0.5140 40730TIP3 OH278763 5.431 10.668 10.978 -0.7583 -0.3401 -0.3365 40730TIP3 H178764 5.477 10.650 11.060 -3.0328 0.2227 1.1445 40730TIP3 H278765 5.412 10.762 10.981 0.0208 -0.0913 -2.0286 40731TIP3 OH278766 8.790 8.225 4.393 0.4263 -0.1613 -0.3255 40731TIP3 H178767 8.784 8.273 4.310 -2.5382 0.7744 0.3061 40731TIP3 H278768 8.842 8.282 4.450 2.2088 -0.6607 -1.3829 40732TIP3 OH278769 8.491 3.894 1.288 0.3276 -0.4224 -0.2433 40732TIP3 H178770 8.580 3.930 1.285 0.6964 -0.8342 2.6863 40732TIP3 H278771 8.488 3.844 1.370 -2.5834 -0.5538 -0.3183 40733TIP3 OH278772 1.449 6.759 4.607 0.1645 0.2032 -0.2874 40733TIP3 H178773 1.391 6.717 4.544 0.5463 -1.0486 0.1823 40733TIP3 H278774 1.535 6.721 4.590 0.1565 -0.6518 1.3935 40734TIP3 OH278775 7.263 9.450 10.959 0.0457 -0.7836 0.3370 40734TIP3 H178776 7.263 9.356 10.940 -0.9109 -0.8697 0.7473 40734TIP3 H278777 7.171 9.475 10.958 0.2202 -0.0568 1.2794 40735TIP3 OH278778 8.761 4.482 2.250 0.4097 -0.1861 0.0371 40735TIP3 H178779 8.830 4.434 2.296 -0.5667 -1.4814 0.1969 40735TIP3 H278780 8.716 4.531 2.319 0.3518 -0.3681 0.1291 40736TIP3 OH278781 10.543 7.629 0.412 -0.3315 0.2612 -0.3282 40736TIP3 H178782 10.460 7.619 0.366 0.7226 0.0684 -2.3064 40736TIP3 H278783 10.580 7.711 0.379 -0.1370 0.8674 1.2659 40737TIP3 OH278784 4.882 9.948 2.559 -0.0479 -0.1776 0.4419 40737TIP3 H178785 4.884 9.935 2.654 -1.4649 -1.8944 0.2937 40737TIP3 H278786 4.815 9.888 2.528 0.8165 -0.1197 -1.7378 40738TIP3 OH278787 1.987 0.611 1.268 -0.3806 -0.3819 0.1747 40738TIP3 H178788 2.021 0.667 1.199 0.9213 1.0935 1.9322 40738TIP3 H278789 2.027 0.526 1.252 -0.2130 -0.1050 -0.9495 40739TIP3 OH278790 0.407 1.142 11.418 -0.0474 -0.9750 -0.6860 40739TIP3 H178791 0.484 1.106 11.462 0.3818 2.2181 1.4936 40739TIP3 H278792 0.437 1.163 11.330 1.0664 -1.2824 -0.3932 40740TIP3 OH278793 4.456 4.901 1.383 -0.0259 -0.0476 0.1305 40740TIP3 H178794 4.492 4.835 1.325 -1.5551 0.9280 -2.0867 40740TIP3 H278795 4.444 4.978 1.327 -0.8288 1.2223 1.9459 40741TIP3 OH278796 10.999 7.090 3.012 0.0339 0.5231 -0.6561 40741TIP3 H178797 11.076 7.142 3.034 0.5754 -0.6033 0.1931 40741TIP3 H278798 10.961 7.065 3.096 -2.0617 2.1492 -1.0202 40742TIP3 OH278799 0.671 6.698 4.703 0.5563 -0.3499 0.3131 40742TIP3 H178800 0.695 6.618 4.749 0.3039 0.0334 1.1379 40742TIP3 H278801 0.703 6.768 4.760 0.9835 0.1400 -0.5097 40743TIP3 OH278802 8.974 4.273 5.076 0.0119 0.0377 -0.4193 40743TIP3 H178803 8.881 4.250 5.076 -0.5039 1.9263 1.2328 40743TIP3 H278804 9.016 4.199 5.032 -2.1418 -1.3304 -0.3345 40744TIP3 OH278805 8.348 4.430 2.054 0.4067 0.3041 -0.5404 40744TIP3 H178806 8.312 4.517 2.073 -0.3478 -0.1081 -0.0091 40744TIP3 H278807 8.319 4.412 1.964 -0.3191 0.1774 -0.2859 40745TIP3 OH278808 3.237 3.021 9.321 -0.1320 -0.7315 0.6785 40745TIP3 H178809 3.283 2.951 9.367 0.1073 -1.2559 -0.3327 40745TIP3 H278810 3.154 2.981 9.295 0.3684 -0.9458 -0.6808 40746TIP3 OH278811 10.418 10.635 1.601 -0.3026 -0.2218 0.1509 40746TIP3 H178812 10.425 10.546 1.567 -0.1843 0.4603 -1.7335 40746TIP3 H278813 10.383 10.686 1.528 1.8023 1.7066 0.3600 40747TIP3 OH278814 1.617 5.610 8.743 -0.1409 -0.0353 -0.5002 40747TIP3 H178815 1.686 5.625 8.678 -0.8556 -1.0842 -1.5376 40747TIP3 H278816 1.598 5.516 8.737 -0.0369 -0.2268 1.4469 40748TIP3 OH278817 10.067 8.273 8.481 0.0064 0.1998 0.5942 40748TIP3 H178818 10.092 8.217 8.407 0.2411 -0.3330 1.0689 40748TIP3 H278819 10.009 8.338 8.443 -0.8345 -0.7823 0.1465 40749TIP3 OH278820 2.812 4.146 2.112 0.1371 -0.1406 -0.0985 40749TIP3 H178821 2.728 4.107 2.088 0.2647 0.4174 -1.5240 40749TIP3 H278822 2.838 4.198 2.036 1.4102 0.3206 0.6092 40750TIP3 OH278823 8.977 3.712 9.848 0.3138 -0.1381 -1.0463 40750TIP3 H178824 9.027 3.675 9.921 -0.2189 -0.6875 -0.9458 40750TIP3 H278825 8.915 3.643 9.825 -0.4613 0.5561 -1.0929 40751TIP3 OH278826 10.300 2.736 12.701 0.7337 0.0284 -0.0036 40751TIP3 H178827 10.348 2.667 12.747 -0.2548 -0.4393 0.3437 40751TIP3 H278828 10.347 2.817 12.723 2.5383 -0.6157 -1.2719 40752TIP3 OH278829 11.414 10.473 11.909 -0.0932 0.6009 -0.5061 40752TIP3 H178830 11.411 10.556 11.862 -0.4668 2.3453 2.3668 40752TIP3 H278831 11.469 10.490 11.985 -1.0817 -1.4308 0.7563 40753TIP3 OH278832 7.967 2.971 10.384 0.0624 -0.2101 0.0659 40753TIP3 H178833 7.953 2.965 10.479 1.3202 2.7730 0.5366 40753TIP3 H278834 7.880 2.956 10.346 -0.4914 -1.3435 1.6740 40754TIP3 OH278835 11.865 9.750 9.707 -0.0913 -0.1910 -0.3847 40754TIP3 H178836 11.839 9.664 9.675 0.1461 -0.7781 0.9420 40754TIP3 H278837 11.857 9.744 9.802 2.4626 0.3839 -0.0603 40755TIP3 OH278838 11.705 2.733 1.150 0.1984 -0.0902 0.2118 40755TIP3 H178839 11.689 2.822 1.118 1.2072 -0.3394 -1.0530 40755TIP3 H278840 11.671 2.734 1.240 -1.8100 0.9139 -0.4944 40756TIP3 OH278841 3.474 8.326 11.562 0.1660 -0.4810 -0.0981 40756TIP3 H178842 3.568 8.310 11.553 0.7496 1.8042 1.1229 40756TIP3 H278843 3.453 8.300 11.652 0.0205 0.5506 0.1834 40757TIP3 OH278844 10.355 7.232 8.819 0.1970 0.1339 -0.2882 40757TIP3 H178845 10.288 7.238 8.887 0.4381 -2.3882 0.2686 40757TIP3 H278846 10.324 7.165 8.759 2.0007 -0.8288 -0.2256 40758TIP3 OH278847 6.621 9.509 9.385 -0.3069 -0.3349 0.0988 40758TIP3 H178848 6.690 9.493 9.449 0.0454 -0.7086 -0.3654 40758TIP3 H278849 6.539 9.502 9.435 -0.0227 -0.1726 0.5941 40759TIP3 OH278850 0.330 8.418 10.909 -0.3945 0.6901 0.2328 40759TIP3 H178851 0.237 8.422 10.886 -0.1656 -1.5615 -1.3882 40759TIP3 H278852 0.368 8.358 10.845 2.1301 1.2556 1.0879 40760TIP3 OH278853 5.433 1.332 9.473 -0.5872 0.2701 0.2932 40760TIP3 H178854 5.510 1.330 9.415 -0.5604 1.5771 0.2570 40760TIP3 H278855 5.454 1.269 9.543 1.4511 2.0372 1.3992 40761TIP3 OH278856 6.997 9.077 10.840 0.5237 -0.6587 0.0381 40761TIP3 H178857 7.024 8.986 10.832 -0.8920 -1.0015 -1.3940 40761TIP3 H278858 6.989 9.109 10.750 -1.2928 0.1297 0.4244 40762TIP3 OH278859 11.833 5.865 9.116 0.2756 -0.0340 -0.6302 40762TIP3 H178860 11.809 5.785 9.164 -1.2379 0.4681 -0.4940 40762TIP3 H278861 11.887 5.834 9.043 -0.2603 -1.1861 -0.5634 40763TIP3 OH278862 3.028 11.866 11.347 -0.0670 0.1134 0.2678 40763TIP3 H178863 2.961 11.803 11.320 -0.4435 0.4677 0.3597 40763TIP3 H278864 3.092 11.865 11.277 -0.6450 0.4544 -0.2730 40764TIP3 OH278865 9.560 5.247 10.894 0.0066 0.0527 0.3836 40764TIP3 H178866 9.510 5.327 10.878 2.0769 0.8061 -3.8645 40764TIP3 H278867 9.511 5.178 10.850 -0.0299 -0.3392 1.0236 40765TIP3 OH278868 3.407 10.587 2.557 -0.1500 0.9010 0.3239 40765TIP3 H178869 3.350 10.566 2.483 2.7260 1.1610 -2.1445 40765TIP3 H278870 3.350 10.580 2.633 -2.6792 -2.1209 -1.5687 40766TIP3 OH278871 10.084 10.689 3.756 -0.3837 0.6015 -0.0452 40766TIP3 H178872 10.121 10.754 3.696 -1.0647 3.1727 2.1062 40766TIP3 H278873 10.158 10.635 3.782 0.9060 2.4633 0.3642 40767TIP3 OH278874 0.231 3.664 1.036 -0.2134 0.2507 0.4000 40767TIP3 H178875 0.299 3.606 1.071 -0.5608 -0.1708 0.3792 40767TIP3 H278876 0.208 3.626 0.951 1.8343 2.1944 -1.1680 40768TIP3 OH278877 9.271 0.499 12.539 -0.0892 -0.2551 -0.1016 40768TIP3 H178878 9.358 0.538 12.536 -0.3958 0.4089 -0.5950 40768TIP3 H278879 9.245 0.507 12.631 -0.4594 1.4452 -0.3162 40769TIP3 OH278880 0.125 3.220 1.771 0.2452 0.9758 -0.3601 40769TIP3 H178881 0.127 3.272 1.690 0.7676 -0.5405 -1.3610 40769TIP3 H278882 0.206 3.169 1.769 -1.6844 -2.3305 -1.1201 40770TIP3 OH278883 7.752 9.042 0.511 -0.2841 0.1623 -0.1896 40770TIP3 H178884 7.742 8.962 0.561 -0.1513 0.7796 0.8682 40770TIP3 H278885 7.693 9.105 0.553 0.0911 0.7990 -0.5855 40771TIP3 OH278886 5.925 1.013 8.515 0.1671 -0.2286 -0.3796 40771TIP3 H178887 5.893 1.081 8.455 -0.6865 -0.0779 0.2190 40771TIP3 H278888 5.939 0.937 8.460 0.6856 0.2982 -0.9889 40772TIP3 OH278889 6.583 0.927 4.635 -0.3121 0.3257 -0.0044 40772TIP3 H178890 6.501 0.971 4.660 -0.4507 -0.5417 1.1498 40772TIP3 H278891 6.591 0.943 4.541 -1.4501 1.0056 -0.0070 40773TIP3 OH278892 3.920 1.011 3.926 -0.6110 0.0440 0.0579 40773TIP3 H178893 3.942 1.008 3.833 -0.9486 -0.7334 -0.0006 40773TIP3 H278894 3.950 1.098 3.955 -0.3412 0.2186 -0.7282 40774TIP3 OH278895 2.066 1.744 11.870 -0.6144 -0.4011 -0.0608 40774TIP3 H178896 1.987 1.731 11.922 -1.7215 -0.4628 -1.6633 40774TIP3 H278897 2.132 1.775 11.932 -3.1200 4.3544 0.7223 40775TIP3 OH278898 4.362 1.925 11.920 0.7919 0.0258 0.1738 40775TIP3 H178899 4.393 1.896 12.006 3.2448 2.3139 0.1830 40775TIP3 H278900 4.296 1.860 11.895 1.9037 -2.1917 2.5759 40776TIP3 OH278901 4.905 5.390 1.835 0.3082 0.3060 0.4544 40776TIP3 H178902 4.963 5.449 1.883 0.0126 2.8427 -2.0317 40776TIP3 H278903 4.818 5.407 1.870 0.7223 -2.5874 3.3085 40777TIP3 OH278904 3.169 0.311 2.100 -0.1097 -0.4367 0.4929 40777TIP3 H178905 3.154 0.242 2.164 2.6380 -1.4116 0.2503 40777TIP3 H278906 3.175 0.265 2.016 -2.9194 0.7322 -0.4505 40778TIP3 OH278907 5.764 3.284 2.609 0.2200 -0.6289 -0.6321 40778TIP3 H178908 5.856 3.296 2.629 -0.2712 -0.2329 1.6289 40778TIP3 H278909 5.744 3.353 2.545 1.0319 0.6077 0.4088 40779TIP3 OH278910 7.151 11.698 11.292 0.2291 1.2361 0.4716 40779TIP3 H178911 7.089 11.770 11.281 0.7895 2.1214 2.4839 40779TIP3 H278912 7.142 11.673 11.384 0.9707 -0.4176 0.1293 40780TIP3 OH278913 3.000 7.368 9.472 -0.0475 -0.0322 0.0008 40780TIP3 H178914 3.085 7.364 9.428 -0.4753 0.0594 -0.8680 40780TIP3 H278915 2.938 7.335 9.407 -0.4543 -1.9837 1.2999 40781TIP3 OH278916 8.475 10.352 11.901 -0.2700 -0.5291 0.3559 40781TIP3 H178917 8.409 10.421 11.901 -2.1254 -2.2076 0.4571 40781TIP3 H278918 8.494 10.337 11.808 -1.6244 -1.4376 0.2030 40782TIP3 OH278919 5.094 3.992 0.734 -0.0745 -0.2668 0.3793 40782TIP3 H178920 5.055 3.945 0.660 0.0541 2.7357 -1.7321 40782TIP3 H278921 5.188 3.985 0.720 -0.0252 -0.3616 0.7439 40783TIP3 OH278922 6.047 2.127 10.601 -0.7580 -0.4482 0.1003 40783TIP3 H178923 6.013 2.169 10.522 1.0543 0.0401 -0.4744 40783TIP3 H278924 6.015 2.181 10.673 -2.5225 -0.9553 -0.2459 40784TIP3 OH278925 2.465 1.593 0.393 -0.5309 -0.8100 0.1067 40784TIP3 H178926 2.413 1.673 0.409 -0.3141 -0.7433 0.5013 40784TIP3 H278927 2.421 1.526 0.446 -1.0403 -1.0911 -0.6524 40785TIP3 OH278928 3.038 2.625 0.869 0.4474 1.3796 0.1928 40785TIP3 H178929 3.039 2.589 0.780 2.6647 2.0207 -0.1053 40785TIP3 H278930 2.951 2.663 0.879 -0.2332 0.2784 -1.2750 40786TIP3 OH278931 6.255 6.861 2.752 0.0140 0.4141 0.5690 40786TIP3 H178932 6.295 6.775 2.737 -0.5306 -0.4782 3.5903 40786TIP3 H278933 6.324 6.913 2.793 -0.3434 0.6146 0.9249 40787TIP3 OH278934 0.097 0.506 1.278 0.0738 -0.0266 0.4139 40787TIP3 H178935 0.018 0.467 1.315 -0.5072 -0.5972 -1.3057 40787TIP3 H278936 0.071 0.594 1.252 0.6993 0.6655 2.0156 40788TIP3 OH278937 0.956 4.888 7.956 -0.4824 -0.9650 0.0872 40788TIP3 H178938 0.987 4.916 8.042 0.4886 0.2650 -0.6174 40788TIP3 H278939 0.911 4.964 7.921 0.3569 -0.9566 -1.0377 40789TIP3 OH278940 10.292 11.045 11.779 0.4441 0.1265 -0.3830 40789TIP3 H178941 10.242 11.046 11.697 -2.0236 -3.9195 0.7771 40789TIP3 H278942 10.237 11.091 11.842 -0.3944 -1.4634 0.1216 40790TIP3 OH278943 7.563 0.113 12.727 -0.2356 -0.0694 -0.2615 40790TIP3 H178944 7.559 0.035 12.781 -0.6104 1.2242 1.6664 40790TIP3 H278945 7.502 0.175 12.768 -0.3378 1.0757 -2.0156 40791TIP3 OH278946 0.140 8.013 2.741 0.0028 0.2384 0.0023 40791TIP3 H178947 0.232 7.993 2.726 -0.5139 -2.1735 -0.3956 40791TIP3 H278948 0.096 7.986 2.660 -1.3080 -0.9665 1.0624 40792TIP3 OH278949 2.918 1.091 8.822 -0.1530 0.2454 0.5970 40792TIP3 H178950 2.950 1.082 8.912 -1.7708 1.0018 1.3045 40792TIP3 H278951 2.976 1.155 8.782 -1.7744 3.0784 2.4381 40793TIP3 OH278952 0.369 3.336 1.391 0.8805 -0.2749 0.1687 40793TIP3 H178953 0.420 3.300 1.464 2.5607 -0.1852 -0.9120 40793TIP3 H278954 0.329 3.260 1.350 0.8970 -0.4470 0.4671 40794TIP3 OH278955 6.503 4.653 0.998 -0.1803 -0.3652 0.3400 40794TIP3 H178956 6.471 4.570 1.033 0.2615 -0.6651 0.0490 40794TIP3 H278957 6.494 4.715 1.071 2.5684 -1.4033 1.7457 40795TIP3 OH278958 3.322 10.926 0.725 0.3074 -0.5476 -0.0561 40795TIP3 H178959 3.234 10.897 0.699 -0.4074 -0.5251 2.1744 40795TIP3 H278960 3.373 10.846 0.731 0.1732 -0.6611 -0.3803 40796TIP3 OH278961 9.201 2.422 10.203 -0.1301 0.0578 -0.0599 40796TIP3 H178962 9.202 2.472 10.122 0.0960 1.5520 0.8167 40796TIP3 H278963 9.240 2.482 10.268 0.2795 -1.3194 1.0074 40797TIP3 OH278964 2.649 10.338 5.198 0.1312 0.8417 0.0455 40797TIP3 H178965 2.651 10.289 5.115 0.6392 2.5688 -1.0003 40797TIP3 H278966 2.598 10.282 5.257 0.9916 -1.1235 -0.9576 40798TIP3 OH278967 5.479 8.201 11.772 0.2467 -0.4545 0.3187 40798TIP3 H178968 5.521 8.278 11.733 -0.9110 -0.8047 -1.7934 40798TIP3 H278969 5.523 8.127 11.732 1.5840 -0.9795 2.5962 40799TIP3 OH278970 11.797 6.570 11.467 -0.3219 0.3244 0.3535 40799TIP3 H178971 11.732 6.633 11.437 -1.0476 -0.8251 -0.6299 40799TIP3 H278972 11.856 6.558 11.392 0.0621 0.1583 0.6727 40800TIP3 OH278973 3.633 8.296 3.562 -0.2556 -0.0249 -0.5272 40800TIP3 H178974 3.627 8.237 3.636 0.8367 -0.9245 -1.1283 40800TIP3 H278975 3.556 8.275 3.508 -1.1952 0.8144 0.4372 40801TIP3 OH278976 7.284 11.812 4.248 -0.9230 -0.5745 -0.0804 40801TIP3 H178977 7.255 11.903 4.252 -0.4845 -0.4374 0.0834 40801TIP3 H278978 7.329 11.805 4.164 -0.0102 -0.3382 0.3655 40802TIP3 OH278979 0.394 5.202 10.749 -0.2558 -0.2477 -0.3921 40802TIP3 H178980 0.314 5.151 10.736 -0.1789 -0.1986 -1.1205 40802TIP3 H278981 0.438 5.198 10.664 0.8109 -0.7820 0.1600 40803TIP3 OH278982 9.670 9.234 8.930 0.4678 -0.7185 -0.3692 40803TIP3 H178983 9.588 9.227 8.979 0.7945 0.3007 0.3496 40803TIP3 H278984 9.644 9.274 8.847 0.2809 -0.0417 0.0078 40804TIP3 OH278985 10.994 9.120 10.214 0.7367 0.2546 0.5218 40804TIP3 H178986 11.012 9.039 10.165 -0.0214 0.6910 -0.5397 40804TIP3 H278987 10.924 9.162 10.163 -0.4602 0.4868 2.2909 40805TIP3 OH278988 8.242 10.074 7.916 0.0531 -0.0946 -0.3207 40805TIP3 H178989 8.316 10.013 7.910 0.5136 0.5371 -1.1579 40805TIP3 H278990 8.164 10.017 7.911 0.4764 -0.6285 -1.1403 40806TIP3 OH278991 9.205 4.637 1.999 0.1120 0.2237 -0.1220 40806TIP3 H178992 9.179 4.708 2.057 0.5401 0.4895 -0.2445 40806TIP3 H278993 9.130 4.623 1.942 0.3554 1.2190 -0.7122 40807TIP3 OH278994 5.103 8.585 4.815 0.1776 0.4232 0.3278 40807TIP3 H178995 5.147 8.508 4.851 -0.0638 -0.2268 -0.7279 40807TIP3 H278996 5.173 8.649 4.802 0.3588 0.4497 1.3310 40808TIP3 OH278997 0.649 9.960 10.582 -0.5031 -0.1165 -0.2494 40808TIP3 H178998 0.694 10.044 10.573 -0.2760 -0.3227 -1.1038 40808TIP3 H278999 0.584 9.976 10.650 1.6175 -0.1535 1.8882 40809TIP3 OH279000 7.555 7.577 1.383 -0.5732 -0.3304 0.4055 40809TIP3 H179001 7.562 7.654 1.440 0.0370 1.3896 -1.8596 40809TIP3 H279002 7.633 7.581 1.327 -0.3972 -2.7671 0.3545 40810TIP3 OH279003 9.743 8.154 11.028 0.3523 -0.4781 -0.4809 40810TIP3 H179004 9.787 8.199 10.957 1.0560 -1.7494 -0.8807 40810TIP3 H279005 9.721 8.068 10.993 -0.0468 -0.8343 0.5726 40811TIP3 OH279006 9.078 1.784 12.783 -0.0737 -0.4149 -0.1168 40811TIP3 H179007 9.156 1.806 12.834 0.1457 0.4302 -0.7961 40811TIP3 H279008 9.069 1.689 12.792 1.9383 -0.7632 -1.2903 40812TIP3 OH279009 0.515 3.560 0.023 -0.2194 -0.8238 -0.3355 40812TIP3 H179010 0.469 3.637 -0.011 -0.1767 -0.7640 -0.2585 40812TIP3 H279011 0.457 3.486 0.001 -0.3485 -0.7497 -0.2470 40813TIP3 OH279012 2.367 7.686 9.658 -0.1670 0.0830 0.6642 40813TIP3 H179013 2.422 7.615 9.693 0.1670 -0.4596 -0.8956 40813TIP3 H279014 2.277 7.655 9.671 -0.0701 0.1384 1.5173 40814TIP3 OH279015 8.436 2.974 0.202 0.2513 -0.2460 0.2987 40814TIP3 H179016 8.380 2.947 0.275 -0.9960 0.9047 -0.1918 40814TIP3 H279017 8.446 2.895 0.149 0.8320 -0.9933 1.4789 40815TIP3 OH279018 9.514 10.745 10.221 0.1957 0.0549 0.3057 40815TIP3 H179019 9.516 10.706 10.133 -0.7811 -0.3462 0.4500 40815TIP3 H279020 9.475 10.677 10.276 -2.0398 1.3685 0.4694 40816TIP3 OH279021 7.710 3.074 9.882 -0.0943 0.1243 0.1071 40816TIP3 H179022 7.779 3.106 9.941 -1.1032 1.1336 0.7844 40816TIP3 H279023 7.736 2.984 9.861 2.0296 0.8339 -0.5867 40817TIP3 OH279024 7.224 5.220 3.825 0.6371 0.5336 -1.0279 40817TIP3 H179025 7.151 5.233 3.764 -0.0160 0.8012 -0.2048 40817TIP3 H279026 7.240 5.125 3.823 0.9108 0.5875 -1.9277 40818TIP3 OH279027 6.888 7.876 9.512 0.2464 -0.7949 0.1829 40818TIP3 H179028 6.812 7.817 9.514 -0.1050 -0.3284 1.1685 40818TIP3 H279029 6.883 7.918 9.426 -1.7258 0.6009 0.9048 40819TIP3 OH279030 4.440 10.645 0.310 -0.6564 -0.5384 0.2501 40819TIP3 H179031 4.410 10.618 0.397 -1.5437 -0.9060 -0.1511 40819TIP3 H279032 4.485 10.567 0.275 -1.4441 -0.8395 -0.1185 40820TIP3 OH279033 1.461 7.491 8.282 0.1782 -0.1215 0.3379 40820TIP3 H179034 1.539 7.440 8.301 0.4760 0.0127 -0.4667 40820TIP3 H279035 1.394 7.425 8.261 0.6307 -0.2083 -0.9503 40821TIP3 OH279036 5.456 9.158 1.117 0.2915 0.1902 0.1394 40821TIP3 H179037 5.372 9.202 1.124 -0.3867 -1.2334 1.6245 40821TIP3 H279038 5.453 9.112 1.033 -1.2016 -1.3165 0.9667 40822TIP3 OH279039 2.748 7.348 10.169 -0.0916 -0.2139 0.7352 40822TIP3 H179040 2.682 7.344 10.238 -0.2252 0.7064 0.6708 40822TIP3 H279041 2.764 7.442 10.156 -0.7363 -0.3197 -1.1045 40823TIP3 OH279042 6.099 9.225 0.921 -0.7251 0.2726 -1.0201 40823TIP3 H179043 6.087 9.130 0.919 1.7216 -0.0767 -2.2404 40823TIP3 H279044 6.060 9.256 0.839 -2.1400 0.4685 -0.3128 40824TIP3 OH279045 4.058 9.483 9.158 -0.4162 0.6344 0.2387 40824TIP3 H179046 4.047 9.438 9.241 0.6990 -1.2679 -0.5752 40824TIP3 H279047 4.140 9.532 9.167 -0.0184 0.0045 0.1011 40825TIP3 OH279048 4.293 5.876 12.169 0.4122 -0.1586 0.1590 40825TIP3 H179049 4.306 5.865 12.075 0.3599 -0.3643 0.1748 40825TIP3 H279050 4.206 5.913 12.177 0.0352 -1.0118 0.1695 40826TIP3 OH279051 9.600 11.076 4.323 -0.2481 -0.1078 -0.2835 40826TIP3 H179052 9.598 10.981 4.309 0.7630 -0.6288 2.4335 40826TIP3 H279053 9.509 11.100 4.338 -0.2887 -1.1630 1.4493 40827TIP3 OH279054 3.378 8.576 11.453 -0.4817 0.1554 -0.3058 40827TIP3 H179055 3.414 8.487 11.456 0.0445 0.3274 -1.1380 40827TIP3 H279056 3.455 8.633 11.446 -0.7782 0.7346 0.9122 40828TIP3 OH279057 3.398 5.041 8.492 0.7860 0.0117 -0.3322 40828TIP3 H179058 3.355 4.990 8.423 1.2333 0.9774 -1.3674 40828TIP3 H279059 3.404 5.129 8.455 2.6422 0.1622 0.2168 40829TIP3 OH279060 1.007 4.644 1.544 0.0820 -0.7044 0.4569 40829TIP3 H179061 1.076 4.589 1.583 -1.2626 -1.5521 1.7343 40829TIP3 H279062 0.972 4.590 1.472 -0.0639 -0.7875 0.5899 40830TIP3 OH279063 0.383 9.335 12.807 -0.0075 -0.2813 0.0556 40830TIP3 H179064 0.347 9.258 12.762 -0.6160 0.4552 -0.7350 40830TIP3 H279065 0.337 9.409 12.768 2.8146 0.8004 -1.5341 40831TIP3 OH279066 10.791 3.681 9.896 0.4893 -0.0641 -0.6430 40831TIP3 H179067 10.700 3.656 9.879 0.6280 0.2954 -1.9866 40831TIP3 H279068 10.785 3.769 9.933 0.2577 -0.3749 0.0915 40832TIP3 OH279069 5.365 11.818 9.717 -0.0040 -0.4099 0.4335 40832TIP3 H179070 5.451 11.802 9.679 -0.3282 -1.2171 -0.0009 40832TIP3 H279071 5.327 11.888 9.663 -0.1749 -1.0482 -0.3009 40833TIP3 OH279072 2.846 0.990 2.586 -0.1504 0.5379 -0.1856 40833TIP3 H179073 2.813 0.917 2.638 1.3009 0.8210 1.1887 40833TIP3 H279074 2.916 0.952 2.533 -0.2850 0.6610 -0.4522 40834TIP3 OH279075 6.113 0.937 0.556 -0.2389 -0.1258 -0.1075 40834TIP3 H179076 6.060 0.997 0.608 -1.0421 -0.6787 -0.2717 40834TIP3 H279077 6.049 0.883 0.510 0.3481 -3.4538 2.6195 40835TIP3 OH279078 2.626 8.595 11.476 -0.4221 -0.6928 0.0651 40835TIP3 H179079 2.714 8.615 11.442 -1.2072 0.9253 -1.2072 40835TIP3 H279080 2.571 8.664 11.438 -2.7515 -3.1893 -1.4112 40836TIP3 OH279081 2.347 10.533 10.391 0.3760 -0.3175 -0.3662 40836TIP3 H179082 2.327 10.458 10.334 -0.3352 0.4021 -1.0888 40836TIP3 H279083 2.273 10.536 10.452 0.8232 -0.6991 0.2108 40837TIP3 OH279084 4.473 6.854 2.245 0.4874 0.2310 -0.3348 40837TIP3 H179085 4.402 6.846 2.180 -0.3660 -1.6346 0.7559 40837TIP3 H279086 4.428 6.848 2.329 1.9130 -0.4778 0.3895 40838TIP3 OH279087 10.079 8.916 9.652 1.1675 -0.2867 0.2329 40838TIP3 H179088 10.029 8.911 9.733 0.2521 1.1042 -0.2114 40838TIP3 H279089 10.089 9.010 9.635 -0.2490 -0.4820 -2.2021 40839TIP3 OH279090 0.371 10.822 10.402 0.6942 0.4398 0.4486 40839TIP3 H179091 0.276 10.828 10.405 0.5978 0.2660 -1.2404 40839TIP3 H279092 0.401 10.901 10.447 -0.2488 0.7876 0.4866 40840TIP3 OH279093 3.928 5.023 10.788 0.0154 0.3442 -0.1091 40840TIP3 H179094 3.857 5.033 10.725 1.6996 -1.0045 -2.3767 40840TIP3 H279095 3.913 5.093 10.852 -2.2885 1.2247 -1.4720 40841TIP3 OH279096 0.159 11.540 3.296 -0.6410 0.1784 0.3137 40841TIP3 H179097 0.102 11.533 3.373 -1.1346 0.6302 -0.0035 40841TIP3 H279098 0.238 11.492 3.320 -0.9775 -0.0777 0.9306 40842TIP3 OH279099 9.720 4.871 9.695 0.6987 -0.9241 0.2259 40842TIP3 H179100 9.669 4.796 9.724 1.0168 -0.8183 1.0780 40842TIP3 H279101 9.808 4.836 9.679 1.1215 -0.5624 1.6160 40843TIP3 OH279102 2.007 9.100 10.103 0.1602 0.1788 -0.2601 40843TIP3 H179103 1.974 9.119 10.191 0.0193 -1.1895 0.0080 40843TIP3 H279104 2.091 9.056 10.117 -0.7480 -1.8278 -0.6826 40844TIP3 OH279105 7.685 1.856 9.137 -0.7981 0.0248 0.1852 40844TIP3 H179106 7.775 1.837 9.109 -1.4894 -0.2313 -2.0226 40844TIP3 H279107 7.643 1.894 9.060 -2.3050 1.1944 1.5176 40845TIP3 OH279108 11.316 8.658 2.786 -0.1512 0.0860 0.6448 40845TIP3 H179109 11.246 8.715 2.818 2.2996 2.6607 1.9673 40845TIP3 H279110 11.396 8.705 2.810 2.1186 -3.7849 1.4187 40846TIP3 OH279111 7.355 11.626 2.829 -0.1880 -0.2591 -0.2766 40846TIP3 H179112 7.291 11.686 2.793 0.5306 0.4883 -0.3388 40846TIP3 H279113 7.395 11.585 2.752 -0.8597 -1.0236 -0.2275 40847TIP3 OH279114 7.688 11.377 7.955 -0.1318 -0.5022 0.1595 40847TIP3 H179115 7.764 11.393 7.899 0.1554 -0.5272 0.5361 40847TIP3 H279116 7.659 11.288 7.931 0.5342 -0.8662 0.6694 40848TIP3 OH279117 9.482 3.206 0.380 0.0161 0.2759 -0.0987 40848TIP3 H179118 9.513 3.137 0.322 -0.6724 0.9460 -1.2975 40848TIP3 H279119 9.388 3.188 0.392 0.3096 -0.3561 1.5473 40849TIP3 OH279120 1.254 9.049 1.737 -0.5275 0.4004 -0.0386 40849TIP3 H179121 1.253 8.980 1.803 -2.2887 0.4553 0.0379 40849TIP3 H279122 1.245 9.130 1.787 0.7212 0.6603 -0.1907 40850TIP3 OH279123 10.524 8.690 3.876 0.6338 -0.3662 -0.1299 40850TIP3 H179124 10.493 8.619 3.932 0.4671 -2.5079 -2.7461 40850TIP3 H279125 10.604 8.722 3.919 0.7393 -2.1894 1.1054 40851TIP3 OH279126 2.053 6.971 12.497 0.1319 -0.1422 0.3720 40851TIP3 H179127 2.114 6.903 12.470 2.3105 2.7119 -2.7616 40851TIP3 H279128 1.980 6.963 12.436 -1.2856 -1.5561 2.1150 40852TIP3 OH279129 6.445 9.296 10.515 0.4173 0.1209 -0.4154 40852TIP3 H179130 6.528 9.293 10.468 1.1932 0.5938 0.8774 40852TIP3 H279131 6.436 9.388 10.542 -0.0532 -0.1166 0.2725 40853TIP3 OH279132 8.469 3.784 11.491 -0.0460 0.4102 -0.8964 40853TIP3 H179133 8.468 3.728 11.569 -0.2150 -0.1033 -1.2577 40853TIP3 H279134 8.430 3.729 11.422 1.6572 0.2246 -1.7697 40854TIP3 OH279135 4.627 5.074 10.962 0.3830 -0.6060 -0.2150 40854TIP3 H179136 4.620 5.002 10.900 0.0715 0.0254 -0.9179 40854TIP3 H279137 4.548 5.127 10.947 1.7293 1.1729 -1.3539 40855TIP3 OH279138 0.035 8.396 0.832 0.1779 0.2069 -0.1610 40855TIP3 H179139 0.111 8.406 0.774 -0.5243 1.9606 -0.8512 40855TIP3 H279140 0.063 8.437 0.914 0.4911 -0.5137 0.0978 40856TIP3 OH279141 3.025 0.496 1.785 -0.2816 0.2719 0.1117 40856TIP3 H179142 2.984 0.474 1.701 1.9571 -2.3817 -0.4273 40856TIP3 H279143 3.021 0.415 1.836 1.9868 0.6261 0.9648 40857TIP3 OH279144 3.881 11.091 9.827 0.0132 0.6421 0.1907 40857TIP3 H179145 3.970 11.092 9.861 0.1608 0.5129 -0.1872 40857TIP3 H279146 3.862 10.999 9.811 -0.2571 0.6512 0.4480 40858TIP3 OH279147 0.560 10.373 2.380 -0.4500 0.4605 -0.5754 40858TIP3 H179148 0.473 10.345 2.352 -0.5545 0.7576 -0.5551 40858TIP3 H279149 0.620 10.312 2.338 -0.6664 0.2893 -0.6367 40859TIP3 OH279150 7.879 9.938 12.633 -0.0102 -0.2449 -0.0917 40859TIP3 H179151 7.827 9.872 12.678 0.3255 -1.0021 -0.7979 40859TIP3 H279152 7.884 9.908 12.542 1.2786 0.0304 -0.1435 40860TIP3 OH279153 11.464 10.032 11.676 -0.0210 -0.6344 0.0544 40860TIP3 H179154 11.558 10.051 11.667 -0.0846 -0.3066 0.0574 40860TIP3 H279155 11.450 9.952 11.626 0.4324 -1.1962 0.8033 40861TIP3 OH279156 3.185 3.376 1.798 -0.0795 -0.1559 -0.0275 40861TIP3 H179157 3.277 3.356 1.781 0.2039 1.3897 -0.4445 40861TIP3 H279158 3.170 3.461 1.756 -1.3430 0.2590 1.1800 40862TIP3 OH279159 1.688 8.048 11.628 0.2896 0.4363 -0.7026 40862TIP3 H179160 1.737 8.054 11.546 1.5468 0.5819 0.0390 40862TIP3 H279161 1.726 7.973 11.673 -0.3752 0.3696 -0.2325 40863TIP3 OH279162 6.132 7.454 9.053 0.0730 0.4675 -0.0049 40863TIP3 H179163 6.088 7.415 9.129 0.5993 -1.3385 -0.5709 40863TIP3 H279164 6.068 7.514 9.016 -1.5177 -1.2142 -0.1346 40864TIP3 OH279165 0.971 4.139 0.972 0.8960 0.0040 -0.1360 40864TIP3 H179166 0.892 4.166 0.927 1.3398 0.6244 -0.5528 40864TIP3 H279167 0.953 4.049 0.999 0.0942 0.1026 -0.3176 40865TIP3 OH279168 4.920 0.833 11.341 -0.7177 -0.2466 -0.4905 40865TIP3 H179169 4.913 0.855 11.434 -1.2816 -0.5410 -0.4637 40865TIP3 H279170 4.939 0.740 11.339 0.4318 -0.0293 -0.6484 40866TIP3 OH279171 3.682 0.130 4.204 0.6850 0.0419 0.3798 40866TIP3 H179172 3.619 0.199 4.226 0.6311 -0.1298 0.7841 40866TIP3 H279173 3.628 0.054 4.184 0.6966 0.4570 -1.3670 40867TIP3 OH279174 3.431 7.210 8.210 -0.3778 0.0455 0.2774 40867TIP3 H179175 3.520 7.244 8.199 -0.7502 0.9160 -0.2232 40867TIP3 H279176 3.395 7.262 8.281 0.2988 -2.0081 2.2207 40868TIP3 OH279177 5.937 2.535 2.485 0.0662 -1.1398 0.1552 40868TIP3 H179178 5.915 2.551 2.393 -0.0988 0.8618 0.5007 40868TIP3 H279179 5.871 2.583 2.535 0.3434 -1.9350 1.3315 40869TIP3 OH279180 2.471 3.503 5.093 -0.3650 0.1671 -0.0177 40869TIP3 H179181 2.500 3.594 5.087 -1.8986 0.7432 0.8399 40869TIP3 H279182 2.380 3.508 5.122 -0.4414 -1.6476 0.1877 40870TIP3 OH279183 8.434 1.812 0.675 -0.2916 -0.4888 0.1136 40870TIP3 H179184 8.513 1.767 0.705 -0.6209 0.3631 2.4997 40870TIP3 H279185 8.451 1.833 0.583 1.9963 -0.8360 0.3978 40871TIP3 OH279186 2.528 5.195 3.439 -0.1526 -1.6440 0.2506 40871TIP3 H179187 2.608 5.235 3.405 -1.0002 -1.0530 -1.1571 40871TIP3 H279188 2.543 5.100 3.429 0.6203 -1.5675 0.6298 40872TIP3 OH279189 1.818 8.312 2.120 0.1588 0.2678 0.1532 40872TIP3 H179190 1.861 8.229 2.100 1.8472 1.0678 0.2548 40872TIP3 H279191 1.791 8.346 2.035 -0.2368 -0.2285 0.0795 40873TIP3 OH279192 7.747 6.678 4.719 0.8111 -0.0652 0.4891 40873TIP3 H179193 7.799 6.687 4.799 -0.3495 1.2805 1.1392 40873TIP3 H279194 7.766 6.757 4.669 0.3652 -0.1764 0.1346 40874TIP3 OH279195 2.071 11.770 10.496 0.7379 0.4453 -0.7962 40874TIP3 H179196 2.146 11.796 10.443 0.9381 1.0887 -0.1953 40874TIP3 H279197 2.101 11.777 10.587 0.1061 0.2308 -0.5646 40875TIP3 OH279198 2.520 7.727 8.901 -0.2802 -0.3305 0.3164 40875TIP3 H179199 2.439 7.772 8.881 1.0274 1.5388 -1.1546 40875TIP3 H279200 2.563 7.782 8.966 -0.2939 -1.4455 1.2956 40876TIP3 OH279201 5.379 5.688 9.024 -0.4985 -0.1995 0.4077 40876TIP3 H179202 5.439 5.614 9.015 -0.6682 -0.2812 -0.0454 40876TIP3 H279203 5.436 5.763 9.045 -0.3720 -0.5516 1.3644 40877TIP3 OH279204 1.494 3.163 10.796 -0.4889 -0.0715 -0.3526 40877TIP3 H179205 1.475 3.078 10.837 -0.0603 0.3667 0.7908 40877TIP3 H279206 1.417 3.180 10.741 -0.5582 -1.2161 -0.6431 40878TIP3 OH279207 1.285 6.299 9.495 -0.2854 -0.2530 0.0401 40878TIP3 H179208 1.271 6.311 9.401 1.7895 0.5036 -0.2256 40878TIP3 H279209 1.218 6.236 9.521 -2.3245 1.1055 -1.4838 40879TIP3 OH279210 7.315 2.058 12.759 -0.1458 0.3697 0.2562 40879TIP3 H179211 7.229 2.038 12.723 0.2681 0.4817 -0.8433 40879TIP3 H279212 7.301 2.136 12.813 -0.5286 1.1741 -0.9472 40880TIP3 OH279213 11.322 7.468 11.436 0.4101 0.1682 0.0072 40880TIP3 H179214 11.408 7.429 11.419 -0.3424 -0.7647 -2.0911 40880TIP3 H279215 11.302 7.515 11.355 -0.7775 0.9270 0.7215 40881TIP3 OH279216 9.603 10.826 8.232 -0.4845 0.0137 0.0182 40881TIP3 H179217 9.682 10.772 8.229 -0.6909 -0.4687 1.9438 40881TIP3 H279218 9.541 10.781 8.176 -0.6827 -1.8740 1.6617 40882TIP3 OH279219 6.901 11.520 11.104 -0.0455 -0.2912 0.5620 40882TIP3 H179220 6.984 11.477 11.126 -0.5896 -1.2316 0.8511 40882TIP3 H279221 6.840 11.492 11.174 -1.3909 -2.0425 -1.1984 40883TIP3 OH279222 6.173 4.628 1.758 -0.1131 -1.1034 0.3410 40883TIP3 H179223 6.163 4.680 1.678 -0.8898 -0.6868 0.7001 40883TIP3 H279224 6.262 4.594 1.753 0.4935 0.4049 0.1703 40884TIP3 OH279225 2.261 5.553 3.581 0.4354 0.1318 0.1948 40884TIP3 H179226 2.349 5.557 3.618 1.4144 -0.9015 -1.8473 40884TIP3 H279227 2.267 5.487 3.512 -1.7646 0.5520 -0.4802 40885TIP3 OH279228 3.870 9.721 2.381 -0.3213 0.5089 0.1140 40885TIP3 H179229 3.871 9.681 2.294 -1.8614 1.1959 -0.2557 40885TIP3 H279230 3.881 9.648 2.441 -0.6125 -0.1554 -0.6253 40886TIP3 OH279231 1.155 1.202 9.920 -0.0264 -0.1642 -0.1610 40886TIP3 H179232 1.217 1.179 9.989 1.2828 -0.1712 -1.2820 40886TIP3 H279233 1.210 1.240 9.851 -1.2903 -0.0863 -1.1516 40887TIP3 OH279234 1.964 0.365 10.208 -0.0991 -0.6437 -0.0940 40887TIP3 H179235 1.936 0.448 10.169 -0.2932 -0.4584 0.4358 40887TIP3 H279236 2.040 0.388 10.262 -1.3365 -0.4641 1.6154 40888TIP3 OH279237 3.866 0.991 11.563 1.2470 -0.8290 0.4070 40888TIP3 H179238 3.861 0.937 11.485 0.8412 -0.5237 0.2145 40888TIP3 H279239 3.874 0.929 11.635 2.9189 -1.0815 0.0389 40889TIP3 OH279240 6.963 10.533 9.292 -0.3169 0.2192 -0.5907 40889TIP3 H179241 6.999 10.622 9.298 0.7602 -0.0909 -1.8574 40889TIP3 H279242 6.907 10.535 9.214 0.4795 -0.4431 -1.2000 40890TIP3 OH279243 10.423 4.226 10.854 0.3587 -0.1140 -0.0115 40890TIP3 H179244 10.496 4.201 10.911 1.1536 0.7975 -0.5952 40890TIP3 H279245 10.463 4.235 10.767 -0.3840 0.6798 -0.2844 40891TIP3 OH279246 5.309 3.337 2.198 0.4217 0.2255 -0.3370 40891TIP3 H179247 5.292 3.427 2.169 0.2257 0.5377 0.6817 40891TIP3 H279248 5.302 3.342 2.294 -1.2630 -1.2000 -0.3297 40892TIP3 OH279249 8.520 1.964 3.942 -0.3114 -0.3458 0.4850 40892TIP3 H179250 8.533 1.995 3.853 -2.0428 -0.1039 0.2768 40892TIP3 H279251 8.587 1.897 3.955 0.3212 0.0197 -0.7889 40893TIP3 OH279252 0.160 6.534 1.016 -0.0024 -0.3649 -0.0949 40893TIP3 H179253 0.240 6.491 0.985 0.5260 -0.1088 0.8649 40893TIP3 H279254 0.151 6.611 0.960 -1.2940 -1.9498 -2.2415 40894TIP3 OH279255 1.204 6.083 0.495 0.3481 -0.3968 0.2193 40894TIP3 H179256 1.296 6.057 0.496 -0.0535 -1.9220 -0.1632 40894TIP3 H279257 1.200 6.155 0.431 1.1398 -0.8411 -0.3491 40895TIP3 OH279258 4.621 3.842 0.266 -0.4158 -0.3936 -0.3644 40895TIP3 H179259 4.694 3.902 0.249 -0.4354 -0.1551 0.3887 40895TIP3 H279260 4.547 3.899 0.286 -1.0128 -0.6042 -1.7845 40896TIP3 OH279261 2.142 4.270 3.329 -0.1043 0.0128 0.0420 40896TIP3 H179262 2.159 4.233 3.416 -1.3618 -2.7299 -0.7641 40896TIP3 H279263 2.053 4.304 3.335 -0.3203 -0.4916 -0.2432 40897TIP3 OH279264 0.389 11.592 11.623 -0.3664 -0.3497 -0.2503 40897TIP3 H179265 0.409 11.672 11.574 1.8689 0.2070 1.4327 40897TIP3 H279266 0.293 11.587 11.621 -0.4616 0.7791 -2.7787 40898TIP3 OH279267 9.058 5.551 10.420 -0.2404 -0.1906 0.0200 40898TIP3 H179268 9.104 5.635 10.425 0.6895 -0.5000 -2.3156 40898TIP3 H279269 8.967 5.575 10.404 -0.1181 0.3675 0.1372 40899TIP3 OH279270 5.517 1.075 11.932 -0.5588 -0.1075 -0.2377 40899TIP3 H179271 5.568 1.094 11.854 0.1559 0.1913 0.2925 40899TIP3 H279272 5.551 1.135 11.999 -1.7622 0.2725 0.0720 40900TIP3 OH279273 11.308 7.859 1.454 0.0550 0.7162 0.2300 40900TIP3 H179274 11.388 7.904 1.481 0.3202 0.3545 0.0522 40900TIP3 H279275 11.248 7.930 1.431 0.2906 0.9930 0.4464 40901TIP3 OH279276 3.544 3.938 9.718 0.7874 -0.1140 -0.0846 40901TIP3 H179277 3.610 3.992 9.763 -0.2642 1.1192 0.0208 40901TIP3 H279278 3.460 3.971 9.750 0.0929 -2.3689 0.6212 40902TIP3 OH279279 0.571 4.096 8.701 -0.0193 -0.2432 -0.2043 40902TIP3 H179280 0.562 4.122 8.793 -0.5886 0.0925 -0.3462 40902TIP3 H279281 0.489 4.125 8.660 0.0474 -0.7778 -0.7277 40903TIP3 OH279282 0.106 8.544 1.064 0.3865 0.3870 0.0498 40903TIP3 H179283 0.139 8.629 1.094 -0.1641 0.3944 0.6437 40903TIP3 H279284 0.177 8.483 1.083 0.5968 0.6308 0.0600 40904TIP3 OH279285 0.099 2.034 10.968 0.2015 0.1462 -0.4560 40904TIP3 H179286 0.016 2.081 10.972 0.1083 -0.0627 0.1343 40904TIP3 H279287 0.159 2.088 11.019 0.2355 -0.0942 -0.2425 40905TIP3 OH279288 0.567 2.164 2.937 0.4733 -0.0753 0.6057 40905TIP3 H179289 0.585 2.186 2.845 -1.3011 -1.2935 -0.0854 40905TIP3 H279290 0.634 2.100 2.960 -0.3608 -1.4393 -0.5900 40906TIP3 OH279291 11.640 9.965 4.188 0.4479 0.1425 -0.3070 40906TIP3 H179292 11.624 10.006 4.103 0.1663 0.9173 0.1124 40906TIP3 H279293 11.724 10.002 4.217 1.4414 -1.4282 -1.0098 40907TIP3 OH279294 2.566 7.150 1.830 0.0610 -0.8068 0.8972 40907TIP3 H179295 2.589 7.078 1.888 -0.6987 -0.9047 1.0839 40907TIP3 H279296 2.484 7.185 1.865 1.5117 1.6059 2.1446 40908TIP3 OH279297 2.108 3.438 0.615 0.1287 0.2484 -0.1720 40908TIP3 H179298 2.048 3.434 0.540 -2.0249 -0.4660 1.4709 40908TIP3 H279299 2.134 3.530 0.619 -1.1396 0.6620 -0.7692 40909TIP3 OH279300 5.978 0.137 9.551 0.4834 0.1473 0.2056 40909TIP3 H179301 5.978 0.227 9.583 0.6062 0.1785 0.1208 40909TIP3 H279302 5.999 0.146 9.457 -0.3009 0.0964 0.0183 40910TIP3 OH279303 3.874 2.313 0.264 0.1616 -0.4051 -0.4692 40910TIP3 H179304 3.888 2.301 0.170 0.1148 -0.5282 -0.4607 40910TIP3 H279305 3.935 2.382 0.289 -0.1591 -0.0442 -0.6828 40911TIP3 OH279306 9.162 7.496 3.379 0.2458 0.2789 -0.0897 40911TIP3 H179307 9.219 7.457 3.313 0.6687 0.5811 0.0928 40911TIP3 H279308 9.078 7.508 3.335 -0.3889 -2.3059 0.2989 40912TIP3 OH279309 9.904 3.519 11.676 0.4058 -0.0389 -0.2565 40912TIP3 H179310 9.988 3.492 11.712 -0.3600 1.2599 2.8240 40912TIP3 H279311 9.925 3.593 11.619 1.6573 -2.1776 -2.7875 40913TIP3 OH279312 2.335 5.980 8.737 0.0920 0.4046 -0.4048 40913TIP3 H179313 2.297 6.067 8.723 -0.9196 0.0647 0.1122 40913TIP3 H279314 2.429 5.996 8.742 -0.1900 1.8064 1.9153 40914TIP3 OH279315 2.557 3.799 3.360 -0.0454 0.1059 -0.3676 40914TIP3 H179316 2.518 3.789 3.447 0.6415 0.9650 0.0546 40914TIP3 H279317 2.575 3.710 3.332 -0.8025 -0.2186 0.1173 40915TIP3 OH279318 4.942 0.455 3.399 0.7768 -0.2413 -0.4458 40915TIP3 H179319 4.849 0.446 3.421 1.0544 -0.9108 0.5187 40915TIP3 H279320 4.987 0.407 3.468 1.8698 0.4568 -0.6564 40916TIP3 OH279321 7.684 5.702 8.377 -0.2013 0.0339 0.8004 40916TIP3 H179322 7.750 5.686 8.445 0.3065 -0.0081 0.3023 40916TIP3 H279323 7.612 5.644 8.401 -1.0209 1.6874 2.6172 40917TIP3 OH279324 2.504 2.263 10.242 0.0533 0.3937 0.2377 40917TIP3 H179325 2.546 2.315 10.310 -0.0527 0.4576 0.2536 40917TIP3 H279326 2.574 2.241 10.181 -0.1826 1.8588 -0.6060 40918TIP3 OH279327 6.821 8.602 1.834 0.1764 -0.1459 -0.3788 40918TIP3 H179328 6.857 8.515 1.846 -4.0593 -1.7010 4.2967 40918TIP3 H279329 6.755 8.591 1.765 1.1084 0.0157 -1.3256 40919TIP3 OH279330 5.294 8.337 11.109 0.2647 0.7733 0.4388 40919TIP3 H179331 5.279 8.260 11.055 -1.1440 0.6160 1.0316 40919TIP3 H279332 5.349 8.306 11.181 -0.8952 0.1484 1.0651 40920TIP3 OH279333 5.746 4.292 4.509 0.1309 -0.1652 -0.1413 40920TIP3 H179334 5.778 4.355 4.574 -0.7988 -0.3959 0.5556 40920TIP3 H279335 5.787 4.320 4.427 0.2228 0.9816 0.2734 40921TIP3 OH279336 11.891 9.956 1.056 0.5186 -0.1224 0.4434 40921TIP3 H179337 11.886 9.942 1.150 1.3877 0.2634 0.5543 40921TIP3 H279338 11.969 9.907 1.028 0.3972 -0.0514 -0.0398 40922TIP3 OH279339 0.975 11.812 9.868 -0.3913 -0.0835 0.2122 40922TIP3 H179340 1.026 11.731 9.864 -1.2689 -0.7442 1.7063 40922TIP3 H279341 0.901 11.796 9.809 0.5106 0.4569 -1.1071 40923TIP3 OH279342 10.333 5.411 0.301 0.1488 -0.1108 0.2082 40923TIP3 H179343 10.295 5.491 0.339 2.9902 1.0025 0.9761 40923TIP3 H279344 10.404 5.443 0.245 0.5692 -2.0629 -0.4335 40924TIP3 OH279345 2.675 2.330 1.316 0.0182 1.2026 -0.1594 40924TIP3 H179346 2.655 2.248 1.272 1.3170 1.5429 -1.4727 40924TIP3 H279347 2.648 2.398 1.254 -2.4807 1.8702 1.5300 40925TIP3 OH279348 3.973 1.524 1.341 0.5701 0.5612 -0.1483 40925TIP3 H179349 3.933 1.504 1.256 2.7944 -0.5230 -1.0064 40925TIP3 H279350 3.991 1.618 1.337 2.0752 0.2521 -1.5578 40926TIP3 OH279351 11.408 6.084 12.219 0.2427 -0.2115 0.0822 40926TIP3 H179352 11.338 6.101 12.155 1.1824 0.9719 -0.6979 40926TIP3 H279353 11.468 6.025 12.174 -0.1248 -1.0396 0.6623 40927TIP3 OH279354 3.797 1.220 0.811 0.3130 0.2575 0.0581 40927TIP3 H179355 3.821 1.142 0.861 0.3488 1.0311 1.2871 40927TIP3 H279356 3.875 1.240 0.760 1.1892 0.8827 1.5890 40928TIP3 OH279357 0.539 6.740 2.250 0.3223 -0.6175 -0.2577 40928TIP3 H179358 0.502 6.717 2.336 0.0784 -1.2245 -0.5187 40928TIP3 H279359 0.620 6.691 2.245 0.0902 -0.9706 -0.5796 40929TIP3 OH279360 6.605 8.807 3.100 -0.1845 -0.1336 -0.2350 40929TIP3 H179361 6.579 8.735 3.157 -0.3817 0.8857 1.0164 40929TIP3 H279362 6.561 8.790 3.017 -3.5038 0.5619 1.2366 40930TIP3 OH279363 7.948 10.178 4.154 0.5253 0.3609 -0.3832 40930TIP3 H179364 7.901 10.209 4.077 -1.0240 -1.4053 -0.2528 40930TIP3 H279365 7.908 10.226 4.227 1.4703 1.4835 -0.5820 40931TIP3 OH279366 4.855 6.738 9.859 0.1153 -0.4040 0.1178 40931TIP3 H179367 4.865 6.821 9.812 -1.6114 0.1876 0.7263 40931TIP3 H279368 4.945 6.706 9.870 0.6566 -0.2619 -2.9466 40932TIP3 OH279369 2.453 11.181 0.578 -0.5452 0.5287 0.3110 40932TIP3 H179370 2.539 11.218 0.596 -0.0953 -0.4471 0.2444 40932TIP3 H279371 2.455 11.159 0.485 -1.1104 1.0904 0.1551 40933TIP3 OH279372 11.203 6.045 3.372 -0.2273 -0.6954 0.3219 40933TIP3 H179373 11.218 6.005 3.458 1.3469 -2.5768 -0.7217 40933TIP3 H279374 11.282 6.097 3.356 -0.5812 -0.2316 0.0710 40934TIP3 OH279375 1.355 5.419 0.591 -0.0918 -0.2433 0.3222 40934TIP3 H179376 1.331 5.351 0.530 -0.6577 -1.5522 1.9228 40934TIP3 H279377 1.415 5.475 0.542 0.3954 -1.8801 -1.0551 40935TIP3 OH279378 4.417 4.800 8.747 0.1169 0.9502 -0.4973 40935TIP3 H179379 4.433 4.889 8.779 -2.1708 1.7833 -1.4524 40935TIP3 H279380 4.375 4.812 8.662 -0.1583 -1.0775 -0.7019 40936TIP3 OH279381 10.504 8.498 12.644 0.0962 0.2410 -0.6346 40936TIP3 H179382 10.469 8.542 12.567 -2.2791 -1.4451 -0.6311 40936TIP3 H279383 10.473 8.408 12.637 2.4446 -0.7823 0.7429 40937TIP3 OH279384 0.361 7.851 10.296 0.1673 -0.4948 -0.0838 40937TIP3 H179385 0.453 7.869 10.276 0.0365 -0.4747 -0.6835 40937TIP3 H279386 0.346 7.763 10.261 0.8087 -1.8880 2.8457 40938TIP3 OH279387 0.344 7.654 2.978 0.1030 -0.5983 0.3265 40938TIP3 H179388 0.359 7.748 2.985 -2.1328 0.0731 -2.1475 40938TIP3 H279389 0.277 7.635 3.044 -2.2286 0.4275 -1.5822 40939TIP3 OH279390 7.338 11.505 2.356 -0.4146 -0.0008 0.8801 40939TIP3 H179391 7.269 11.571 2.355 2.1453 2.9577 -1.2858 40939TIP3 H279392 7.331 11.461 2.272 -0.2641 -0.4168 1.0817 40940TIP3 OH279393 5.000 3.284 4.000 -0.1629 0.5884 -0.3325 40940TIP3 H179394 4.937 3.232 4.049 -0.1262 -1.2676 -2.1321 40940TIP3 H279395 5.059 3.318 4.067 -1.8821 0.7439 1.1908 40941TIP3 OH279396 11.002 7.500 11.120 -0.4397 0.3501 -0.3223 40941TIP3 H179397 11.050 7.449 11.054 -2.6342 -0.7991 -1.1446 40941TIP3 H279398 11.050 7.582 11.126 2.9457 -1.4962 0.6358 40942TIP3 OH279399 0.461 3.594 12.583 -0.1880 0.0434 -0.1987 40942TIP3 H179400 0.513 3.665 12.621 2.2507 -3.1210 3.1439 40942TIP3 H279401 0.370 3.616 12.604 0.0658 3.3993 -1.9007 40943TIP3 OH279402 5.992 7.742 9.312 -0.4705 0.0438 0.3198 40943TIP3 H179403 6.053 7.721 9.241 -0.1608 -0.4731 0.7340 40943TIP3 H279404 6.001 7.837 9.324 0.1540 -0.0070 0.2867 40944TIP3 OH279405 0.378 0.077 1.265 -0.1464 0.0006 -0.1258 40944TIP3 H179406 0.406 0.161 1.229 1.9137 -1.4432 -2.1787 40944TIP3 H279407 0.431 0.065 1.343 0.2999 0.1987 -0.3932 40945TIP3 OH279408 4.754 7.882 9.745 0.2598 -0.1764 0.3687 40945TIP3 H179409 4.846 7.874 9.719 -0.1469 -2.0162 -0.6204 40945TIP3 H279410 4.733 7.798 9.785 -0.1730 1.3047 3.5197 40946TIP3 OH279411 11.877 8.991 8.614 0.0399 0.3011 -0.3149 40946TIP3 H179412 11.798 8.956 8.656 0.9567 -0.2336 1.0158 40946TIP3 H279413 11.889 9.078 8.652 -0.6298 0.9505 -1.5161 40947TIP3 OH279414 2.481 8.710 3.663 0.2514 -1.2648 -0.5264 40947TIP3 H179415 2.489 8.787 3.606 -0.0232 -0.2761 0.7225 40947TIP3 H279416 2.525 8.640 3.615 2.4030 0.1607 -0.8098 40948TIP3 OH279417 10.441 10.708 1.063 -0.3609 0.4849 -0.1049 40948TIP3 H179418 10.374 10.671 1.006 0.5642 -0.7716 -0.4288 40948TIP3 H279419 10.492 10.632 1.092 0.4686 1.3290 0.7185 40949TIP3 OH279420 5.373 0.994 8.365 -0.1395 -0.0285 -0.0903 40949TIP3 H179421 5.310 1.064 8.350 -0.5291 0.0313 1.6599 40949TIP3 H279422 5.375 0.945 8.283 -1.0856 1.0544 -0.7739 40950TIP3 OH279423 11.119 11.151 0.323 -0.6156 0.6072 -0.1097 40950TIP3 H179424 11.159 11.232 0.293 -1.2694 0.8190 -0.4195 40950TIP3 H279425 11.141 11.147 0.416 0.1341 0.7068 -0.2779 40951TIP3 OH279426 8.703 10.710 8.888 0.7957 -0.1865 0.1875 40951TIP3 H179427 8.730 10.796 8.857 0.7263 0.5987 2.1510 40951TIP3 H279428 8.614 10.723 8.921 0.0128 -1.5028 -1.3105 40952TIP3 OH279429 1.603 10.645 11.732 -0.0321 0.4651 -0.5755 40952TIP3 H179430 1.676 10.584 11.727 -0.7816 -0.4571 -0.6175 40952TIP3 H279431 1.636 10.719 11.784 0.1194 -1.1570 1.8103 40953TIP3 OH279432 7.097 0.540 3.314 -0.4068 -0.1784 -0.2873 40953TIP3 H179433 7.184 0.576 3.328 -0.5233 0.1233 -0.3166 40953TIP3 H279434 7.110 0.465 3.256 -0.3433 0.8418 -1.6477 40954TIP3 OH279435 2.377 2.104 4.321 -0.1687 0.1012 -0.0318 40954TIP3 H179436 2.442 2.049 4.365 0.7863 0.0337 -1.4534 40954TIP3 H279437 2.295 2.087 4.368 0.4373 -1.2861 0.5725 40955TIP3 OH279438 1.877 6.552 12.351 0.1193 0.3074 -0.4243 40955TIP3 H179439 1.881 6.475 12.408 -1.2878 -0.6413 -1.5135 40955TIP3 H279440 1.822 6.614 12.398 -2.7078 -1.2257 -1.4410 40956TIP3 OH279441 6.751 7.732 9.792 0.0691 -0.2620 -0.4538 40956TIP3 H179442 6.702 7.814 9.798 -0.9302 -0.7946 -1.0476 40956TIP3 H279443 6.686 7.663 9.806 0.9454 -0.9665 0.3503 40957TIP3 OH279444 3.155 3.881 3.966 0.0531 -0.0850 0.4710 40957TIP3 H179445 3.139 3.973 3.989 -0.3337 -0.0575 0.1032 40957TIP3 H279446 3.179 3.839 4.049 0.0829 0.3140 0.6675 40958TIP3 OH279447 0.373 6.097 0.657 -0.5112 0.1404 0.5275 40958TIP3 H179448 0.322 6.143 0.724 -1.2674 1.3482 -0.8055 40958TIP3 H279449 0.424 6.166 0.615 0.9240 -0.7974 0.6684 40959TIP3 OH279450 6.980 5.252 9.952 -0.1467 0.0340 -0.1862 40959TIP3 H179451 6.958 5.290 10.037 0.7551 0.3158 -0.0664 40959TIP3 H279452 6.899 5.209 9.923 -0.9242 1.2153 0.1200 40960TIP3 OH279453 9.851 10.948 2.911 0.0836 -0.0133 0.4314 40960TIP3 H179454 9.816 11.003 2.841 -1.5785 -0.6141 0.7320 40960TIP3 H279455 9.900 10.880 2.866 0.3521 0.5055 -0.0615 40961TIP3 OH279456 11.106 4.545 2.403 -0.3361 -0.5287 0.0140 40961TIP3 H179457 11.185 4.592 2.377 -0.5271 -0.2167 -0.0055 40961TIP3 H279458 11.054 4.541 2.323 -0.1109 -1.2012 -0.1077 40962TIP3 OH279459 11.614 5.749 10.814 -0.2707 -0.4294 0.2519 40962TIP3 H179460 11.631 5.843 10.812 -2.4289 0.1119 -3.7185 40962TIP3 H279461 11.538 5.739 10.872 -0.0025 0.2649 0.7268 40963TIP3 OH279462 9.776 6.943 0.275 0.0886 0.3345 -0.3355 40963TIP3 H179463 9.854 6.905 0.316 -0.5478 -1.8113 -0.9430 40963TIP3 H279464 9.800 6.955 0.183 -0.4165 -0.8929 -0.6579 40964TIP3 OH279465 7.174 4.523 11.772 0.2113 0.0016 0.4023 40964TIP3 H179466 7.079 4.506 11.774 0.4007 -1.0275 1.6378 40964TIP3 H279467 7.212 4.439 11.747 0.8101 0.4891 -0.3851 40965TIP3 OH279468 4.850 6.500 11.713 -0.0030 0.1662 0.4112 40965TIP3 H179469 4.851 6.487 11.808 -0.3526 0.8007 0.5099 40965TIP3 H279470 4.807 6.585 11.701 0.6843 0.4343 -0.2707 40966TIP3 OH279471 10.619 2.392 2.883 -0.3289 0.3909 -0.2819 40966TIP3 H179472 10.539 2.412 2.834 -0.2640 2.7826 0.4533 40966TIP3 H279473 10.688 2.398 2.817 -0.4851 1.2399 -0.3874 40967TIP3 OH279474 6.006 10.686 9.143 -0.3802 0.4232 -0.0919 40967TIP3 H179475 5.962 10.661 9.062 -0.1157 0.0110 -0.1114 40967TIP3 H279476 5.970 10.773 9.164 -0.4074 0.5579 -0.6765 40968TIP3 OH279477 6.648 3.301 12.079 -0.8426 -0.4054 -0.0263 40968TIP3 H179478 6.606 3.376 12.036 -0.1693 -0.2749 -0.4818 40968TIP3 H279479 6.668 3.332 12.167 0.5557 0.4113 -0.5845 40969TIP3 OH279480 10.393 10.092 1.334 0.8558 -0.4884 -0.0647 40969TIP3 H179481 10.431 10.099 1.422 0.8999 0.5973 -0.1530 40969TIP3 H279482 10.384 9.998 1.319 0.0469 -0.6807 1.4379 40970TIP3 OH279483 7.427 5.107 9.029 -0.0711 -0.8445 -0.2046 40970TIP3 H179484 7.380 5.025 9.046 -1.1864 -0.3682 -0.9103 40970TIP3 H279485 7.386 5.171 9.087 -0.4273 -0.3903 -0.9400 40971TIP3 OH279486 10.183 4.975 9.322 0.2879 -0.0578 -0.4027 40971TIP3 H179487 10.110 5.014 9.370 0.3385 2.9522 -2.4612 40971TIP3 H279488 10.144 4.942 9.241 0.9626 0.1180 -0.8135 40972TIP3 OH279489 4.379 5.579 2.199 -0.4497 0.7095 0.3502 40972TIP3 H179490 4.414 5.625 2.274 0.5449 2.1983 -0.9832 40972TIP3 H279491 4.425 5.495 2.199 0.1650 1.0392 0.8994 40973TIP3 OH279492 4.155 11.543 5.203 -0.3199 -0.4846 0.7314 40973TIP3 H179493 4.190 11.595 5.276 -0.6453 -0.2905 0.7494 40973TIP3 H279494 4.126 11.462 5.244 0.7058 -0.9182 0.6210 40974TIP3 OH279495 1.732 3.938 9.703 -0.1752 0.2372 -0.7049 40974TIP3 H179496 1.801 3.967 9.763 -0.5037 2.1719 -1.2142 40974TIP3 H279497 1.769 3.952 9.616 -0.9368 0.6157 -0.9755 40975TIP3 OH279498 9.292 11.235 10.602 0.0850 -0.0346 -0.4691 40975TIP3 H179499 9.308 11.142 10.618 -1.4722 -0.6691 -2.2659 40975TIP3 H279500 9.371 11.266 10.557 0.7200 -0.3859 0.3687 40976TIP3 OH279501 4.822 10.077 4.784 0.2724 -0.4388 -0.7932 40976TIP3 H179502 4.861 10.136 4.719 -0.5396 -0.3289 -1.1934 40976TIP3 H279503 4.794 10.135 4.855 2.0888 -0.6530 0.1824 40977TIP3 OH279504 9.907 9.162 1.298 0.1435 0.0099 -0.3139 40977TIP3 H179505 9.998 9.137 1.311 0.0471 -0.2774 -0.1915 40977TIP3 H279506 9.901 9.182 1.205 0.1014 -0.9063 -0.5115 40978TIP3 OH279507 3.714 10.015 9.633 -0.0241 0.7453 -0.1233 40978TIP3 H179508 3.677 10.053 9.713 -1.4658 -0.5440 -0.1132 40978TIP3 H279509 3.680 10.070 9.563 -0.3361 0.7595 0.0340 40979TIP3 OH279510 9.571 10.019 2.086 -0.3272 0.2998 0.7498 40979TIP3 H179511 9.570 10.011 1.991 2.4323 0.5584 0.6179 40979TIP3 H279512 9.533 9.937 2.117 1.5922 -1.2135 -0.6300 40980TIP3 OH279513 11.635 6.562 12.317 0.0918 -0.4258 -0.5521 40980TIP3 H179514 11.572 6.519 12.259 0.2118 -0.8761 -0.3499 40980TIP3 H279515 11.582 6.598 12.388 -0.1982 1.0728 -1.4668 40981TIP3 OH279516 4.472 2.269 12.123 -0.3174 0.2972 0.3897 40981TIP3 H179517 4.406 2.215 12.081 1.0337 -0.8415 -0.3688 40981TIP3 H279518 4.513 2.211 12.187 0.3812 0.7785 0.3859 40982TIP3 OH279519 6.558 4.388 5.040 0.4749 0.0590 -0.1561 40982TIP3 H179520 6.608 4.313 5.008 0.8737 -0.1635 0.9295 40982TIP3 H279521 6.471 4.377 5.001 0.5171 -1.0024 -0.0056 40983TIP3 OH279522 0.019 9.710 12.832 0.4238 -0.2532 -0.1583 40983TIP3 H179523 -0.013 9.653 12.902 -1.3465 1.0596 0.1730 40983TIP3 H279524 0.022 9.654 12.754 0.6672 -1.2818 0.5832 40984TIP3 OH279525 6.420 3.787 2.038 -0.6669 0.7018 0.2526 40984TIP3 H179526 6.483 3.741 2.093 -1.1100 1.2610 1.2407 40984TIP3 H279527 6.466 3.802 1.955 0.5454 1.2262 1.0044 40985TIP3 OH279528 0.679 9.189 0.739 -0.3190 0.7443 -0.3302 40985TIP3 H179529 0.633 9.106 0.752 0.7556 0.2101 0.1513 40985TIP3 H279530 0.614 9.256 0.759 -0.8082 -0.0029 0.6402 40986TIP3 OH279531 9.272 9.276 12.188 0.7227 0.0434 0.2025 40986TIP3 H179532 9.272 9.363 12.146 1.7934 0.0119 0.1090 40986TIP3 H279533 9.308 9.218 12.121 -0.2438 -0.5344 0.1715 40987TIP3 OH279534 0.397 7.674 0.693 0.4690 0.2356 0.2228 40987TIP3 H179535 0.338 7.652 0.621 -0.4463 0.0883 1.0000 40987TIP3 H279536 0.444 7.752 0.663 -2.2443 2.2040 0.7108 40988TIP3 OH279537 10.334 4.841 1.263 -0.1419 -0.2445 -0.2628 40988TIP3 H179538 10.259 4.891 1.294 -0.1740 -1.7702 2.4635 40988TIP3 H279539 10.404 4.862 1.324 0.1996 -2.3994 0.1999 40989TIP3 OH279540 1.182 7.387 11.559 -0.2992 -0.0272 0.1560 40989TIP3 H179541 1.206 7.372 11.650 1.7577 -1.1759 -0.5265 40989TIP3 H279542 1.212 7.475 11.540 -1.0683 0.3567 0.6641 40990TIP3 OH279543 5.796 8.264 3.177 -0.4386 -0.3809 -0.1250 40990TIP3 H179544 5.771 8.266 3.084 0.3528 0.7900 -0.3308 40990TIP3 H279545 5.890 8.251 3.176 -0.4470 -0.5034 0.5210 40991TIP3 OH279546 5.079 0.745 9.784 0.6680 -1.0723 -0.1772 40991TIP3 H179547 5.073 0.740 9.880 2.5491 -1.2090 -0.0361 40991TIP3 H279548 5.043 0.662 9.753 -1.2492 -0.4805 0.2973 40992TIP3 OH279549 5.192 0.307 12.773 -0.1371 -0.1149 -0.1653 40992TIP3 H179550 5.272 0.262 12.799 -1.6420 -1.5443 2.4082 40992TIP3 H279551 5.127 0.237 12.762 -0.9499 0.9296 -2.9065 40993TIP3 OH279552 10.892 6.845 4.852 0.8630 -0.3273 0.3311 40993TIP3 H179553 10.962 6.780 4.848 0.8978 -0.3631 1.2405 40993TIP3 H279554 10.837 6.817 4.925 -1.9846 -2.1342 -2.2861 40994TIP3 OH279555 4.162 5.424 10.402 -0.3273 -0.1211 0.1928 40994TIP3 H179556 4.135 5.333 10.418 1.2394 -1.1068 -2.1970 40994TIP3 H279557 4.254 5.426 10.425 -0.5625 1.1790 1.1379 40995TIP3 OH279558 10.566 6.183 12.188 -0.0635 -0.1792 0.1378 40995TIP3 H179559 10.636 6.167 12.125 -0.8625 -1.6905 -0.4184 40995TIP3 H279560 10.507 6.108 12.178 -1.1004 0.4123 1.4866 40996TIP3 OH279561 7.234 2.490 8.904 -0.6364 0.5057 -0.3343 40996TIP3 H179562 7.166 2.527 8.960 0.5143 1.0867 0.7157 40996TIP3 H279563 7.308 2.550 8.913 0.1936 -0.3801 -1.0584 40997TIP3 OH279564 5.020 5.994 9.282 0.4042 0.0307 -0.0714 40997TIP3 H179565 4.984 5.913 9.316 -1.1345 -0.0512 -1.7481 40997TIP3 H279566 5.090 5.967 9.223 -0.6138 -0.1697 -1.2278 40998TIP3 OH279567 7.618 10.033 0.442 0.1364 0.0622 -0.1548 40998TIP3 H179568 7.659 9.965 0.496 0.6500 1.0898 0.7825 40998TIP3 H279569 7.690 10.067 0.388 0.1030 0.5481 0.1038 40999TIP3 OH279570 9.674 2.823 3.789 -0.0643 -0.2112 0.1198 40999TIP3 H179571 9.634 2.882 3.726 1.3942 1.8287 0.9948 40999TIP3 H279572 9.605 2.804 3.852 -0.4407 0.9305 0.0666 41000TIP3 OH279573 2.565 4.558 8.166 0.4639 -0.0766 -0.4608 41000TIP3 H179574 2.484 4.565 8.216 0.4190 -0.9998 -0.3898 41000TIP3 H279575 2.611 4.483 8.204 1.8562 1.0642 0.1879 41001TIP3 OH279576 7.849 10.372 1.701 0.3629 0.0037 0.2759 41001TIP3 H179577 7.766 10.417 1.686 0.4749 0.1032 -0.0432 41001TIP3 H279578 7.893 10.425 1.768 0.5834 0.4833 -0.2463 41002TIP3 OH279579 11.054 8.787 1.084 -0.0610 0.1112 0.4085 41002TIP3 H179580 10.990 8.841 1.036 0.4284 -0.0568 -0.4677 41002TIP3 H279581 11.059 8.827 1.171 -2.8109 -1.0639 1.1864 41003TIP3 OH279582 9.745 0.627 11.236 -0.3227 -0.2097 -0.3035 41003TIP3 H179583 9.817 0.628 11.299 -0.2129 0.8440 -0.4386 41003TIP3 H279584 9.704 0.713 11.244 -1.2531 -0.6078 -0.6008 41004TIP3 OH279585 9.973 6.962 12.248 -0.1007 -0.4963 0.0469 41004TIP3 H179586 9.971 7.057 12.257 0.7386 -0.6146 1.8234 41004TIP3 H279587 10.055 6.945 12.202 -0.6043 -0.3436 -0.9373 41005TIP3 OH279588 5.328 5.918 10.541 0.1978 -0.1667 0.2547 41005TIP3 H179589 5.272 5.927 10.619 0.9786 0.3219 0.7668 41005TIP3 H279590 5.273 5.948 10.469 -0.3082 0.0198 0.7115 41006TIP3 OH279591 9.221 5.043 10.487 0.1639 -0.1172 -0.2603 41006TIP3 H179592 9.251 5.026 10.398 0.0457 -0.1080 -0.3028 41006TIP3 H279593 9.212 5.138 10.491 0.2951 -0.1075 -0.1979 41007TIP3 OH279594 5.156 0.699 8.520 0.3161 0.0668 0.1048 41007TIP3 H179595 5.067 0.665 8.519 0.6654 -0.8591 -0.6959 41007TIP3 H279596 5.148 0.786 8.559 -0.8996 -0.0929 0.2413 41008TIP3 OH279597 8.671 4.516 9.359 0.1844 0.1024 -0.1573 41008TIP3 H179598 8.615 4.583 9.398 -2.3267 -2.0747 0.2998 41008TIP3 H279599 8.757 4.531 9.398 -0.3325 2.7846 0.1541 41009TIP3 OH279600 9.284 7.878 4.511 0.6986 -0.1171 0.2601 41009TIP3 H179601 9.286 7.948 4.446 -2.0029 -2.1663 -2.2688 41009TIP3 H279602 9.201 7.890 4.557 0.8742 -0.8184 0.7874 41010TIP3 OH279603 3.407 11.008 2.099 -0.0910 -0.3130 -0.1381 41010TIP3 H179604 3.372 11.072 2.161 0.6702 1.2020 -1.2025 41010TIP3 H279605 3.342 10.938 2.098 0.0611 -0.6155 2.6260 41011TIP3 OH279606 0.393 4.998 11.279 0.4339 -0.3013 -0.1488 41011TIP3 H179607 0.379 5.082 11.323 -0.1349 0.7656 -2.2304 41011TIP3 H279608 0.307 4.958 11.275 -0.2856 1.2368 -3.2491 41012TIP3 OH279609 9.980 2.939 9.068 0.3554 0.8025 -0.2205 41012TIP3 H179610 9.950 3.030 9.068 -0.1366 0.6709 1.3646 41012TIP3 H279611 10.040 2.933 8.993 0.2029 2.3524 -0.4911 41013TIP3 OH279612 0.559 11.262 4.089 0.0314 0.6612 0.5034 41013TIP3 H179613 0.537 11.355 4.099 1.8573 1.1863 0.0918 41013TIP3 H279614 0.561 11.229 4.178 -0.6828 1.0094 0.6539 41014TIP3 OH279615 9.739 0.872 8.078 0.7743 -0.0633 0.2154 41014TIP3 H179616 9.771 0.877 7.988 1.4436 -0.5140 0.4222 41014TIP3 H279617 9.736 0.778 8.097 -0.7557 -0.0527 0.1817 41015TIP3 OH279618 1.120 4.874 3.327 -0.1882 0.7730 0.8597 41015TIP3 H179619 1.030 4.860 3.297 0.0489 1.1856 -0.0755 41015TIP3 H279620 1.170 4.803 3.287 -0.0322 0.7645 1.0671 41016TIP3 OH279621 8.391 3.032 12.446 -0.5791 -0.0573 0.3413 41016TIP3 H179622 8.350 3.105 12.400 -0.6633 -0.7716 -0.7772 41016TIP3 H279623 8.346 2.954 12.413 0.1192 -0.6772 0.8027 41017TIP3 OH279624 11.284 3.205 10.654 -0.6252 -0.6191 0.1948 41017TIP3 H179625 11.361 3.195 10.710 -0.6316 0.9629 0.5133 41017TIP3 H279626 11.211 3.173 10.707 -0.8490 2.1334 1.7098 41018TIP3 OH279627 3.011 6.494 11.729 -0.1116 -0.3885 -0.7098 41018TIP3 H179628 2.938 6.555 11.718 -0.6247 -0.9499 -0.4608 41018TIP3 H279629 2.971 6.415 11.763 1.0261 0.3541 2.7202 41019TIP3 OH279630 2.572 2.797 1.696 0.0901 0.1298 0.2163 41019TIP3 H179631 2.619 2.877 1.722 -0.2172 0.0153 1.1631 41019TIP3 H279632 2.529 2.820 1.614 -0.3912 1.1123 0.7248 41020TIP3 OH279633 1.064 11.692 1.702 0.2799 -0.1866 -0.5127 41020TIP3 H179634 1.003 11.658 1.637 -0.4299 0.0075 0.0321 41020TIP3 H279635 1.013 11.758 1.750 0.5077 -0.9137 0.7787 41021TIP3 OH279636 8.583 1.766 10.624 0.4942 0.2774 0.8639 41021TIP3 H179637 8.606 1.787 10.534 -0.5280 2.3251 1.0324 41021TIP3 H279638 8.528 1.687 10.617 0.5387 0.3312 -0.2760 41022TIP3 OH279639 10.121 9.927 12.673 0.5724 -0.1377 -0.0669 41022TIP3 H179640 10.094 9.872 12.746 1.6515 -0.1117 0.3554 41022TIP3 H279641 10.042 9.934 12.618 -0.0784 -0.6217 0.7894 41023TIP3 OH279642 11.885 2.046 9.204 0.0309 -0.0993 -0.0145 41023TIP3 H179643 11.792 2.066 9.214 -0.1144 -0.7914 0.0687 41023TIP3 H279644 11.928 2.131 9.208 -0.5346 0.1684 0.6137 41024TIP3 OH279645 8.410 6.989 9.467 -0.0181 -0.3318 0.8476 41024TIP3 H179646 8.439 6.999 9.557 1.8974 -0.8696 0.3332 41024TIP3 H279647 8.458 7.057 9.419 1.9530 -2.4245 -0.3270 41025TIP3 OH279648 4.153 10.245 0.348 0.3123 0.3492 -0.3190 41025TIP3 H179649 4.235 10.237 0.398 -0.2328 1.0047 0.7184 41025TIP3 H279650 4.108 10.162 0.362 -0.1417 0.7787 0.8614 41026TIP3 OH279651 5.977 10.069 12.012 0.1180 -0.3310 -0.0769 41026TIP3 H179652 6.031 9.990 12.017 0.7491 0.1081 0.1348 41026TIP3 H279653 5.943 10.069 11.923 0.9113 -0.3267 -0.3891 41027TIP3 OH279654 2.160 1.961 12.860 -0.2273 -0.2420 -0.5518 41027TIP3 H179655 2.175 2.055 12.847 -1.9535 -0.2078 -3.1990 41027TIP3 H279656 2.243 1.920 12.836 -0.0275 0.5581 -1.2977 41028TIP3 OH279657 8.671 4.169 1.771 0.0461 -0.2641 -0.2307 41028TIP3 H179658 8.641 4.251 1.732 1.4809 -0.3146 -1.4995 41028TIP3 H279659 8.649 4.178 1.864 0.3508 1.6399 -0.3035 41029TIP3 OH279660 9.073 10.437 3.771 -0.0986 0.0687 0.0171 41029TIP3 H179661 9.158 10.450 3.815 0.3379 0.8844 -1.0104 41029TIP3 H279662 9.036 10.360 3.813 0.4364 0.6192 1.5944 41030TIP3 OH279663 9.410 11.290 11.121 -0.3331 0.1655 0.0111 41030TIP3 H179664 9.328 11.303 11.169 -0.2622 -2.8571 1.1454 41030TIP3 H279665 9.478 11.315 11.183 -0.3055 -2.2599 1.0928 41031TIP3 OH279666 2.078 4.542 3.475 -0.2919 0.3733 0.0781 41031TIP3 H179667 2.118 4.627 3.493 0.4187 0.1346 -0.3318 41031TIP3 H279668 2.030 4.556 3.393 0.9359 0.0456 -0.7301 41032TIP3 OH279669 5.162 11.582 11.510 0.2285 -0.0205 -0.3167 41032TIP3 H179670 5.078 11.564 11.551 -0.8457 -0.9954 -2.7308 41032TIP3 H279671 5.150 11.667 11.467 0.3969 -0.2533 -0.8333 41033TIP3 OH279672 0.529 9.226 9.317 0.3127 0.3410 0.4873 41033TIP3 H179673 0.473 9.258 9.246 0.9049 -0.7477 -0.5068 41033TIP3 H279674 0.617 9.253 9.293 0.6279 -0.7488 0.3756 41034TIP3 OH279675 11.874 9.195 8.312 -0.0177 0.3537 0.2447 41034TIP3 H179676 11.888 9.278 8.357 1.4191 0.9849 -1.2318 41034TIP3 H279677 11.869 9.219 8.219 1.8114 -1.3020 -0.3581 41035TIP3 OH279678 5.664 11.217 3.653 0.3547 0.6577 0.5769 41035TIP3 H179679 5.750 11.259 3.646 0.6838 -0.2321 -1.4741 41035TIP3 H279680 5.619 11.265 3.723 2.0137 2.0416 0.7509 41036TIP3 OH279681 0.438 0.861 11.439 -0.1522 -0.1072 -0.6382 41036TIP3 H179682 0.375 0.830 11.374 -1.6292 0.7258 0.3293 41036TIP3 H279683 0.471 0.781 11.481 -1.0710 -0.5502 -0.7304 41037TIP3 OH279684 1.236 5.071 12.415 0.6454 -0.3451 0.1089 41037TIP3 H179685 1.192 4.991 12.388 -1.0922 0.3374 0.8187 41037TIP3 H279686 1.216 5.134 12.345 2.3735 -0.5885 -0.6778 41038TIP3 OH279687 5.527 4.828 11.319 -0.1765 0.6936 -0.0592 41038TIP3 H179688 5.479 4.858 11.396 -1.6486 1.1067 -1.0885 41038TIP3 H279689 5.608 4.878 11.320 0.2425 0.0560 1.6816 41039TIP3 OH279690 7.088 1.099 1.363 -0.0693 0.7019 0.4340 41039TIP3 H179691 7.151 1.140 1.304 -0.9239 1.5918 0.1160 41039TIP3 H279692 7.052 1.026 1.314 -1.9241 2.3567 -0.8161 41040TIP3 OH279693 0.724 2.203 11.042 -0.0108 0.3242 0.8329 41040TIP3 H179694 0.806 2.213 11.091 0.7793 -0.1638 -0.3597 41040TIP3 H279695 0.749 2.212 10.950 -1.3691 0.5967 0.4715 41041TIP3 OH279696 2.695 3.509 11.918 0.4933 0.4828 0.0205 41041TIP3 H179697 2.715 3.594 11.958 0.5597 1.0522 -1.1884 41041TIP3 H279698 2.743 3.509 11.836 -1.7212 0.4909 -1.3622 41042TIP3 OH279699 11.599 5.735 11.107 0.3041 0.8503 -0.1150 41042TIP3 H179700 11.686 5.767 11.080 0.4796 1.7997 1.4623 41042TIP3 H279701 11.588 5.653 11.059 1.7067 1.1470 -1.0073 41043TIP3 OH279702 7.678 2.888 1.458 -0.5049 0.0072 -0.0023 41043TIP3 H179703 7.746 2.869 1.523 -2.9367 0.3089 2.8250 41043TIP3 H279704 7.612 2.939 1.505 -1.9567 1.2157 -3.0433 41044TIP3 OH279705 10.413 10.078 2.678 -0.3354 -0.3185 -0.1243 41044TIP3 H179706 10.449 9.999 2.718 0.8212 0.0272 -0.4463 41044TIP3 H279707 10.357 10.116 2.746 -1.2542 -1.6118 -0.1054 41045TIP3 OH279708 11.667 11.728 0.444 -0.1714 -0.0617 0.1444 41045TIP3 H179709 11.696 11.637 0.447 -0.6405 -0.3022 -1.7253 41045TIP3 H279710 11.590 11.728 0.388 0.5783 1.6737 -0.9840 41046TIP3 OH279711 1.878 6.841 8.885 0.1635 -0.3526 -0.4622 41046TIP3 H179712 1.798 6.816 8.930 -0.5947 1.6563 -0.5853 41046TIP3 H279713 1.852 6.857 8.794 0.5912 0.6883 -0.4222 41047TIP3 OH279714 11.893 1.961 1.646 -0.2254 -0.3285 0.3712 41047TIP3 H179715 11.932 1.906 1.578 0.0190 0.5456 -0.2185 41047TIP3 H279716 11.810 1.991 1.607 0.6494 1.4794 -0.2397 41048TIP3 OH279717 7.155 4.400 8.857 -0.4104 -0.0054 0.9709 41048TIP3 H179718 7.165 4.311 8.822 -0.6006 -0.5517 2.2802 41048TIP3 H279719 7.245 4.430 8.870 -0.3149 0.4372 -0.4993 41049TIP3 OH279720 9.965 1.331 10.078 -0.0267 -0.1657 0.4816 41049TIP3 H179721 9.894 1.348 10.139 0.5756 0.6451 0.9902 41049TIP3 H279722 9.957 1.239 10.055 -0.8940 -0.2142 0.9689 41050TIP3 OH279723 7.408 10.861 0.463 0.4321 -0.0969 -0.1683 41050TIP3 H179724 7.464 10.784 0.472 0.6538 -0.0802 -1.2982 41050TIP3 H279725 7.442 10.907 0.387 -2.1214 -0.9965 -2.0009 41051TIP3 OH279726 7.425 1.682 8.588 -0.1153 -0.5560 0.8030 41051TIP3 H179727 7.355 1.748 8.588 0.4000 0.0015 0.7727 41051TIP3 H279728 7.436 1.659 8.680 0.7683 0.5654 0.9930 41052TIP3 OH279729 4.192 9.862 2.283 0.0788 0.6215 -0.4398 41052TIP3 H179730 4.118 9.899 2.235 0.5116 1.0464 -0.7917 41052TIP3 H279731 4.264 9.924 2.268 -0.4264 2.2987 2.9250 41053TIP3 OH279732 6.523 0.340 10.400 0.3031 0.3288 -0.3145 41053TIP3 H179733 6.490 0.294 10.477 0.5376 0.7790 0.0649 41053TIP3 H279734 6.524 0.274 10.330 1.4034 -0.4700 0.4144 41054TIP3 OH279735 6.098 7.444 11.248 -0.0944 0.2066 -0.2303 41054TIP3 H179736 6.009 7.477 11.261 -1.1740 -1.2658 -3.1090 41054TIP3 H279737 6.097 7.356 11.285 -0.8504 -0.9699 -2.7984 41055TIP3 OH279738 1.598 5.664 9.462 -0.0999 0.3233 -0.3446 41055TIP3 H179739 1.678 5.716 9.465 0.6678 -0.7893 -1.1216 41055TIP3 H279740 1.527 5.729 9.461 0.8192 1.3397 -0.8595 41056TIP3 OH279741 11.063 0.808 1.351 0.3570 -0.4954 0.1811 41056TIP3 H179742 11.002 0.773 1.286 1.3943 -0.9494 -0.5792 41056TIP3 H279743 11.062 0.903 1.337 1.4492 -0.6770 -1.3317 41057TIP3 OH279744 0.529 3.349 0.248 -0.1702 -0.2490 0.0399 41057TIP3 H179745 0.466 3.359 0.319 0.5979 -1.0418 0.8531 41057TIP3 H279746 0.486 3.388 0.172 -1.2279 0.1140 0.8092 41058TIP3 OH279747 3.887 8.390 1.362 0.8379 -0.0084 0.3585 41058TIP3 H179748 3.946 8.336 1.310 0.3556 0.5442 -0.7861 41058TIP3 H279749 3.840 8.327 1.417 0.2098 -0.7939 -1.0296 41059TIP3 OH279750 11.415 11.892 2.763 0.0647 0.3815 -0.4400 41059TIP3 H179751 11.361 11.949 2.708 -0.1878 0.1465 -0.4348 41059TIP3 H279752 11.496 11.880 2.712 -0.2931 -0.0968 -0.9080 41060TIP3 OH279753 7.216 8.127 9.409 0.1577 -0.0598 0.0275 41060TIP3 H179754 7.259 8.073 9.475 1.3465 1.5175 0.6049 41060TIP3 H279755 7.135 8.158 9.451 0.5726 0.3868 0.5064 41061TIP3 OH279756 4.355 5.220 11.377 -0.4604 -0.3762 0.6094 41061TIP3 H179757 4.326 5.262 11.457 -0.6134 -0.0730 0.3967 41061TIP3 H279758 4.404 5.288 11.330 0.0485 -0.6973 0.6726 41062TIP3 OH279759 11.002 10.833 12.199 0.0262 0.8633 -0.5947 41062TIP3 H179760 11.034 10.782 12.124 -1.4014 -0.3249 -0.4441 41062TIP3 H279761 11.077 10.838 12.259 0.1359 -1.2976 -0.5044 41063TIP3 OH279762 5.468 7.027 8.548 -0.2894 -0.4578 -0.3047 41063TIP3 H179763 5.561 7.044 8.566 -0.4427 0.2584 -0.1767 41063TIP3 H279764 5.469 6.950 8.492 0.3029 -1.4509 1.0166 41064TIP3 OH279765 8.021 0.083 11.386 -0.0162 -0.3845 -0.6151 41064TIP3 H179766 7.954 0.150 11.375 0.3349 0.6089 2.2749 41064TIP3 H279767 7.975 0.010 11.427 0.3797 -0.2446 0.0904 41065TIP3 OH279768 2.053 9.570 10.077 0.2053 -0.1872 0.2344 41065TIP3 H179769 2.009 9.486 10.068 -2.6817 1.0693 1.4804 41065TIP3 H279770 2.012 9.626 10.010 1.3261 0.5359 0.1256 41066TIP3 OH279771 3.587 5.522 2.310 0.0442 0.1957 -0.3252 41066TIP3 H179772 3.670 5.518 2.357 -0.3446 0.0659 0.3603 41066TIP3 H279773 3.523 5.545 2.377 -0.3841 0.9009 -0.9622 41067TIP3 OH279774 0.565 9.513 12.242 -0.2293 0.5134 -0.0013 41067TIP3 H179775 0.545 9.527 12.150 -2.9755 -3.6692 -0.3389 41067TIP3 H279776 0.603 9.426 12.246 0.8160 0.9721 2.7940 41068TIP3 OH279777 8.925 1.434 0.991 0.2608 -0.2324 -0.3095 41068TIP3 H179778 8.940 1.360 0.931 -0.5434 -1.6314 1.1231 41068TIP3 H279779 8.831 1.448 0.989 0.4673 1.1629 -0.9881 41069TIP3 OH279780 4.810 10.169 11.206 0.1640 -0.2528 0.4549 41069TIP3 H179781 4.887 10.170 11.263 -0.0989 0.6683 0.8124 41069TIP3 H279782 4.782 10.261 11.202 -0.3536 -0.4427 -0.4334 41070TIP3 OH279783 8.135 1.192 9.262 0.4125 0.0632 -0.0264 41070TIP3 H179784 8.207 1.239 9.220 0.4914 0.8568 0.9691 41070TIP3 H279785 8.126 1.112 9.211 -0.6390 1.7285 -2.6814 41071TIP3 OH279786 0.466 0.214 2.978 -0.3581 0.3509 -0.8948 41071TIP3 H179787 0.428 0.252 2.898 0.5616 0.0179 -1.5110 41071TIP3 H279788 0.533 0.276 3.005 0.9784 -0.6527 -1.7625 41072TIP3 OH279789 1.068 5.415 1.307 0.2607 0.2216 0.0234 41072TIP3 H179790 1.001 5.480 1.332 0.3036 0.0698 0.5332 41072TIP3 H279791 1.140 5.468 1.272 0.7255 0.5433 1.3870 41073TIP3 OH279792 9.338 7.372 8.892 -0.3604 -0.2730 0.0584 41073TIP3 H179793 9.298 7.348 8.808 -0.8555 -0.4484 0.3393 41073TIP3 H279794 9.417 7.318 8.896 -0.9923 -1.2155 0.2657 41074TIP3 OH279795 4.416 8.814 10.845 -0.2060 -0.5673 -0.9851 41074TIP3 H179796 4.488 8.820 10.782 0.6062 -0.1289 -0.0415 41074TIP3 H279797 4.386 8.904 10.855 0.2978 -0.5010 -0.0391 41075TIP3 OH279798 9.570 1.203 10.001 -0.2373 0.3264 0.2635 41075TIP3 H179799 9.644 1.230 10.055 1.0242 -0.6663 -0.8827 41075TIP3 H279800 9.537 1.284 9.964 0.7875 0.7271 0.1835 41076TIP3 OH279801 3.295 10.353 0.789 -0.0457 -0.2786 0.4784 41076TIP3 H179802 3.321 10.441 0.762 1.3993 -0.4951 1.0775 41076TIP3 H279803 3.376 10.310 0.815 -0.6189 -2.0252 -0.3993 41077TIP3 OH279804 1.987 11.402 8.834 0.0317 -0.0753 -0.0691 41077TIP3 H179805 1.945 11.469 8.780 -2.7606 -2.2116 -0.7993 41077TIP3 H279806 2.056 11.366 8.779 0.8718 1.4192 -0.0497 41078TIP3 OH279807 8.245 2.696 3.606 0.4834 -0.4330 0.1998 41078TIP3 H179808 8.156 2.718 3.580 0.3996 -1.1382 -0.1597 41078TIP3 H279809 8.235 2.655 3.693 0.5850 0.4790 0.6504 41079TIP3 OH279810 9.024 3.993 12.277 0.0222 0.1895 0.6485 41079TIP3 H179811 8.986 4.063 12.331 -0.6011 2.2943 -2.2613 41079TIP3 H279812 9.118 4.011 12.277 -0.1606 1.2991 -0.3014 41080TIP3 OH279813 4.089 7.539 8.201 0.0058 -0.2825 0.4535 41080TIP3 H179814 4.057 7.621 8.164 0.1738 -0.4556 -0.0947 41080TIP3 H279815 4.176 7.560 8.234 -0.3174 -0.0216 1.1569 41081TIP3 OH279816 6.243 9.796 3.660 0.2994 0.1246 0.0222 41081TIP3 H179817 6.259 9.848 3.739 1.4422 -0.9258 0.5160 41081TIP3 H279818 6.178 9.847 3.611 0.7480 1.5872 0.8724 41082TIP3 OH279819 2.868 9.704 12.088 0.2229 -0.7752 -0.0579 41082TIP3 H179820 2.874 9.612 12.061 0.2865 0.0349 -3.3040 41082TIP3 H279821 2.786 9.735 12.049 0.4993 0.6781 0.4567 41083TIP3 OH279822 1.232 1.350 2.033 0.8475 0.4559 -0.5033 41083TIP3 H179823 1.285 1.414 1.986 2.2153 -0.9384 -0.9682 41083TIP3 H279824 1.171 1.317 1.967 0.8021 0.5797 -0.5238 41084TIP3 OH279825 4.187 9.037 12.492 -0.9266 -0.3237 -0.2553 41084TIP3 H179826 4.250 9.015 12.561 0.9253 1.0160 -1.4198 41084TIP3 H279827 4.114 8.977 12.506 0.6487 -2.0320 1.1166 41085TIP3 OH279828 11.782 8.182 4.294 0.0982 0.5179 -0.7463 41085TIP3 H179829 11.866 8.168 4.250 0.1198 1.4122 -1.0083 41085TIP3 H279830 11.722 8.209 4.224 0.2012 2.2359 -0.2316 41086TIP3 OH279831 7.886 9.330 11.533 0.1313 0.2896 0.1470 41086TIP3 H179832 7.970 9.333 11.489 -0.3211 1.1277 -0.6885 41086TIP3 H279833 7.835 9.265 11.485 -0.0868 0.6240 -0.0829 41087TIP3 OH279834 2.654 1.508 10.200 -0.0126 0.1324 -0.2219 41087TIP3 H179835 2.691 1.426 10.232 -1.2561 -0.5705 -0.5106 41087TIP3 H279836 2.624 1.554 10.278 -0.3573 -0.2140 -0.1530 41088TIP3 OH279837 1.895 11.518 0.138 0.2061 -0.1354 0.0044 41088TIP3 H179838 1.936 11.431 0.140 0.9295 0.2055 0.0690 41088TIP3 H279839 1.907 11.548 0.049 -2.1405 -1.0738 -0.7035 41089TIP3 OH279840 8.379 -0.021 8.993 -0.2546 0.0283 0.4869 41089TIP3 H179841 8.470 -0.040 8.967 0.6765 -0.3242 3.6207 41089TIP3 H279842 8.379 0.073 9.013 -0.4150 -0.0881 1.0467 41090TIP3 OH279843 2.927 9.725 0.638 -0.9120 -0.2233 -0.0210 41090TIP3 H179844 2.918 9.703 0.731 -2.2415 -0.1839 -0.1203 41090TIP3 H279845 2.931 9.640 0.594 0.6095 -0.2491 0.1258 41091TIP3 OH279846 2.333 10.566 9.229 0.1203 0.4115 -0.2773 41091TIP3 H179847 2.373 10.558 9.316 0.0257 -0.1223 -0.2817 41091TIP3 H279848 2.339 10.660 9.209 0.2624 0.5194 0.2475 41092TIP3 OH279849 4.439 8.229 8.089 -0.0271 0.8602 0.0615 41092TIP3 H179850 4.496 8.224 8.012 2.2294 0.7732 1.6441 41092TIP3 H279851 4.428 8.138 8.116 0.1248 0.9669 0.4837 41093TIP3 OH279852 4.736 7.275 2.365 -0.3870 0.3762 0.2512 41093TIP3 H179853 4.728 7.286 2.271 -1.6560 0.5075 0.3473 41093TIP3 H279854 4.829 7.266 2.381 -0.1312 0.6918 -0.9753 41094TIP3 OH279855 11.399 1.786 1.046 -0.0227 0.0609 -0.4801 41094TIP3 H179856 11.493 1.806 1.049 -0.0645 0.2446 -0.4014 41094TIP3 H279857 11.363 1.850 0.984 -0.2125 0.4522 0.0330 41095TIP3 OH279858 6.644 6.528 10.757 -0.9488 -0.7408 0.1232 41095TIP3 H179859 6.622 6.437 10.774 -0.3284 -0.7315 1.0206 41095TIP3 H279860 6.695 6.525 10.676 -1.2254 -1.1453 -0.0412 41096TIP3 OH279861 1.061 5.998 12.753 0.3719 -0.4096 -0.1463 41096TIP3 H179862 1.096 5.914 12.784 -0.4824 -1.4631 -1.8840 41096TIP3 H279863 1.109 6.016 12.672 0.3605 0.6508 0.0735 41097TIP3 OH279864 9.698 7.278 11.087 -0.3202 0.1145 -0.2308 41097TIP3 H179865 9.643 7.276 11.165 1.2011 0.2241 0.8839 41097TIP3 H279866 9.692 7.189 11.052 -0.1380 -0.2513 0.6468 41098TIP3 OH279867 10.102 7.754 9.778 -0.0967 -0.3750 0.4425 41098TIP3 H179868 10.166 7.685 9.795 0.5721 0.0957 -0.0807 41098TIP3 H279869 10.097 7.759 9.682 1.0734 1.3529 0.4178 41099TIP3 OH279870 4.727 2.902 12.699 -0.0108 0.4223 -0.2252 41099TIP3 H179871 4.641 2.881 12.661 -0.9449 1.7374 1.0490 41099TIP3 H279872 4.773 2.818 12.704 -0.2694 0.0045 -3.1066 41100TIP3 OH279873 4.186 8.162 2.067 0.0815 0.4515 0.0871 41100TIP3 H179874 4.119 8.135 2.130 1.0545 -0.5127 0.7583 41100TIP3 H279875 4.179 8.097 1.996 2.0716 -1.4006 1.4535 41101TIP3 OH279876 9.110 11.516 3.143 -0.2856 -0.0545 0.6810 41101TIP3 H179877 9.073 11.502 3.056 0.5717 0.9924 0.1243 41101TIP3 H279878 9.186 11.458 3.146 0.1555 0.5068 0.4187 41102TIP3 OH279879 2.620 1.762 8.097 -0.5824 0.1639 0.1550 41102TIP3 H179880 2.528 1.787 8.090 -0.6745 0.2474 1.4321 41102TIP3 H279881 2.633 1.744 8.191 1.5092 3.3870 0.6512 41103TIP3 OH279882 9.414 10.699 2.304 0.4890 -0.0059 0.4808 41103TIP3 H179883 9.342 10.674 2.246 0.0804 0.8813 0.5786 41103TIP3 H279884 9.429 10.791 2.284 -0.3851 0.6449 2.5000 41104TIP3 OH279885 8.021 0.044 1.128 -0.3660 -0.0594 0.4604 41104TIP3 H179886 8.012 0.046 1.033 -0.2114 -0.9346 0.4185 41104TIP3 H279887 8.088 -0.023 1.144 0.5178 0.9403 1.1238 41105TIP3 OH279888 7.802 5.885 3.704 0.3115 0.1414 0.1734 41105TIP3 H179889 7.821 5.906 3.613 2.1300 0.2068 0.5138 41105TIP3 H279890 7.798 5.789 3.706 -0.3940 0.1629 -0.0800 41106TIP3 OH279891 10.887 0.733 4.134 -0.2214 0.3143 0.3374 41106TIP3 H179892 10.931 0.698 4.057 1.6337 1.7833 0.6479 41106TIP3 H279893 10.912 0.675 4.205 -1.6442 -0.8323 -0.0439 41107TIP3 OH279894 11.559 5.816 0.814 -0.5097 -0.4560 0.1225 41107TIP3 H179895 11.482 5.803 0.870 -1.5486 1.4095 -0.7824 41107TIP3 H279896 11.523 5.827 0.726 0.8363 0.0878 -0.3797 41108TIP3 OH279897 5.825 11.541 12.702 -0.3982 -0.2927 -0.1869 41108TIP3 H179898 5.736 11.568 12.723 0.1332 -0.3763 2.5818 41108TIP3 H279899 5.842 11.466 12.758 1.3195 -0.4633 -0.8560 41109TIP3 OH279900 3.567 3.667 8.310 -0.1107 1.1245 0.2969 41109TIP3 H179901 3.520 3.585 8.299 -0.3491 0.9299 2.3786 41109TIP3 H279902 3.506 3.734 8.279 -1.2039 0.7547 1.5825 41110TIP3 OH279903 8.113 4.692 4.043 -0.6391 0.4670 -0.0745 41110TIP3 H179904 8.121 4.713 4.136 0.4953 -0.8937 0.1668 41110TIP3 H279905 8.147 4.603 4.036 -1.4188 0.2760 -1.6827 41111TIP3 OH279906 10.026 2.098 1.546 -0.3764 -0.1899 -1.1602 41111TIP3 H179907 10.074 2.179 1.533 -0.0447 -0.1000 0.3967 41111TIP3 H279908 9.958 2.099 1.479 1.0803 0.2137 -2.6954 41112TIP3 OH279909 10.535 5.859 11.015 -0.1387 0.1427 -0.2124 41112TIP3 H179910 10.446 5.867 10.981 0.0281 0.1161 -0.6763 41112TIP3 H279911 10.528 5.878 11.108 -0.7880 -0.8012 -0.0547 41113TIP3 OH279912 10.031 9.751 4.649 -0.2221 -0.3012 -0.4351 41113TIP3 H179913 9.946 9.793 4.664 -0.6237 -0.7606 -1.2996 41113TIP3 H279914 10.011 9.657 4.645 -0.1532 -0.2902 -3.2908 41114TIP3 OH279915 11.014 3.006 12.782 -0.1324 -0.2380 -0.2177 41114TIP3 H179916 11.079 2.957 12.731 -1.1641 -2.2156 0.2865 41114TIP3 H279917 11.008 2.960 12.865 -1.6139 0.3761 0.0489 41115TIP3 OH279918 1.372 11.907 10.024 0.3318 0.1003 -0.0694 41115TIP3 H179919 1.357 11.907 9.930 1.3177 0.0279 -0.2332 41115TIP3 H279920 1.286 11.888 10.062 -0.9611 3.6011 -0.8039 41116TIP3 OH279921 4.011 9.020 11.083 0.1452 -0.4377 -0.3319 41116TIP3 H179922 4.068 9.056 11.151 0.7050 2.1089 -2.0299 41116TIP3 H279923 3.989 8.932 11.114 -1.1644 1.1811 4.0626 41117TIP3 OH279924 7.125 1.887 11.441 -0.0269 -0.6797 -0.4796 41117TIP3 H179925 7.138 1.933 11.524 0.8103 1.1172 -1.5343 41117TIP3 H279926 7.036 1.909 11.415 -0.4611 -1.6380 0.1378 41118TIP3 OH279927 8.157 3.729 7.993 0.2711 0.3088 -0.4037 41118TIP3 H179928 8.215 3.653 7.987 0.5435 0.5205 -0.5045 41118TIP3 H279929 8.158 3.766 7.904 2.8921 2.4309 0.3698 41119TIP3 OH279930 6.824 1.160 2.828 0.6730 0.1994 -0.5276 41119TIP3 H179931 6.750 1.099 2.828 0.0608 0.9238 0.6526 41119TIP3 H279932 6.813 1.210 2.747 1.5488 -1.6351 -1.8645 41120TIP3 OH279933 7.882 9.418 0.479 -0.1428 -0.4987 1.0692 41120TIP3 H179934 7.969 9.457 0.474 -0.4754 0.2660 1.1740 41120TIP3 H279935 7.824 9.483 0.441 -0.5491 -1.4365 0.0599 41121TIP3 OH279936 10.197 4.598 11.594 0.9019 0.2644 -0.2094 41121TIP3 H179937 10.192 4.664 11.663 -0.4438 -0.1906 0.1474 41121TIP3 H279938 10.107 4.589 11.563 0.4575 -3.4297 1.6856 41122TIP3 OH279939 5.935 9.307 12.473 -0.1890 0.2255 -0.1336 41122TIP3 H179940 5.927 9.221 12.432 1.0182 -0.9358 1.8599 41122TIP3 H279941 5.847 9.344 12.469 -0.4055 -0.4050 -2.4131 41123TIP3 OH279942 4.184 11.588 11.356 0.4997 0.4608 -0.0203 41123TIP3 H179943 4.275 11.561 11.348 0.3274 0.2892 -1.8785 41123TIP3 H279944 4.177 11.665 11.299 -0.3972 0.7881 0.5063 41124TIP3 OH279945 4.349 2.710 3.454 0.3093 -0.0344 0.1280 41124TIP3 H179946 4.382 2.776 3.393 -0.3957 0.3497 0.1631 41124TIP3 H279947 4.401 2.632 3.434 0.1005 0.0918 -0.9550 41125TIP3 OH279948 2.980 6.182 0.890 0.0483 -0.3031 0.6686 41125TIP3 H179949 3.057 6.139 0.926 -1.8007 -3.4032 1.2387 41125TIP3 H279950 3.012 6.223 0.809 2.4953 -0.4577 1.4590 41126TIP3 OH279951 5.234 9.623 12.496 0.1531 0.4531 -0.7315 41126TIP3 H179952 5.259 9.631 12.588 -0.3612 2.2536 -0.7016 41126TIP3 H279953 5.148 9.581 12.498 0.4114 -0.0705 -0.4420 41127TIP3 OH279954 5.208 4.964 12.188 -1.0032 -0.2803 0.2268 41127TIP3 H179955 5.202 5.032 12.121 -0.0555 1.5885 1.9288 41127TIP3 H279956 5.281 4.909 12.160 -0.9589 0.1614 -0.5470 41128TIP3 OH279957 10.289 7.940 1.879 0.0385 0.2617 0.2505 41128TIP3 H179958 10.276 7.942 1.784 -0.9203 4.1278 0.3027 41128TIP3 H279959 10.200 7.943 1.915 0.4395 0.2322 1.2635 41129TIP3 OH279960 3.135 1.889 2.879 -0.0582 -0.3089 0.0446 41129TIP3 H179961 3.208 1.838 2.845 -0.5236 -1.0165 0.0928 41129TIP3 H279962 3.173 1.939 2.951 0.9521 1.2661 -1.4992 41130TIP3 OH279963 10.176 10.641 10.767 0.3349 -0.3389 -0.0588 41130TIP3 H179964 10.261 10.673 10.736 0.6913 -0.9556 0.2602 41130TIP3 H279965 10.146 10.707 10.829 0.8372 -0.3737 0.2288 41131TIP3 OH279966 11.801 11.740 9.782 -0.2243 -0.2205 -0.5193 41131TIP3 H179967 11.751 11.701 9.854 -1.2825 -0.4804 -1.3539 41131TIP3 H279968 11.757 11.707 9.703 0.4081 0.6914 -1.2718 41132TIP3 OH279969 3.637 10.294 12.257 0.1079 0.0162 0.4617 41132TIP3 H179970 3.623 10.351 12.181 -0.2260 1.2819 1.4356 41132TIP3 H279971 3.551 10.254 12.272 0.6644 -1.8720 -1.0526 41133TIP3 OH279972 5.011 4.563 3.099 -0.4009 -0.1437 0.3673 41133TIP3 H179973 5.018 4.471 3.127 -0.6824 0.0964 1.2671 41133TIP3 H279974 5.090 4.578 3.046 -0.9510 -1.2413 -0.8142 41134TIP3 OH279975 3.490 6.298 1.250 0.8419 -0.0156 -0.4579 41134TIP3 H179976 3.576 6.279 1.286 0.6019 1.0600 0.7567 41134TIP3 H279977 3.496 6.388 1.219 -0.5726 1.0925 2.1635 41135TIP3 OH279978 11.205 11.485 0.508 0.1822 -0.0097 0.8303 41135TIP3 H179979 11.244 11.455 0.590 0.5390 1.0899 1.0814 41135TIP3 H279980 11.273 11.540 0.468 0.6263 -1.7481 -0.9793 41136TIP3 OH279981 3.203 0.699 1.862 0.2647 -0.0825 0.0315 41136TIP3 H179982 3.134 0.765 1.854 -0.0176 -0.0893 1.9094 41136TIP3 H279983 3.165 0.620 1.823 -0.3122 0.2416 -0.0826 41137TIP3 OH279984 3.582 0.614 3.505 -0.3685 0.0622 -0.7365 41137TIP3 H179985 3.663 0.589 3.548 -1.5405 -0.6580 1.2147 41137TIP3 H279986 3.579 0.560 3.426 0.1034 -1.4394 0.2209 41138TIP3 OH279987 9.611 11.064 12.659 -0.3527 0.1164 0.2105 41138TIP3 H179988 9.696 11.048 12.619 -0.1088 -1.0467 1.1600 41138TIP3 H279989 9.586 10.980 12.696 -1.4656 0.6978 0.8161 41139TIP3 OH279990 8.745 8.287 4.085 0.3044 -0.0529 0.2823 41139TIP3 H179991 8.696 8.324 4.012 -0.3222 -1.0762 0.1659 41139TIP3 H279992 8.819 8.347 4.097 -0.5216 1.0726 -0.0581 41140TIP3 OH279993 1.777 11.157 10.991 -0.6323 0.5457 0.0525 41140TIP3 H179994 1.840 11.214 11.035 -1.5558 1.3676 0.3736 41140TIP3 H279995 1.735 11.109 11.062 -1.2562 0.9602 -0.0234 41141TIP3 OH279996 9.650 8.247 12.396 0.3275 -0.4379 -0.1241 41141TIP3 H179997 9.621 8.239 12.487 -0.8595 1.2513 -0.3073 41141TIP3 H279998 9.746 8.247 12.402 0.3969 2.9525 1.5789 41142TIP3 OH279999 10.715 8.885 9.416 -0.0017 0.2764 -0.2952 41142TIP3 H180000 10.787 8.844 9.465 -0.4360 -1.2509 -0.8605 41142TIP3 H280001 10.689 8.818 9.352 -1.2085 1.2138 -0.8255 41143TIP3 OH280002 1.460 10.710 2.643 0.4296 -0.0719 -0.0843 41143TIP3 H180003 1.399 10.739 2.576 -0.2792 0.8922 0.9429 41143TIP3 H280004 1.425 10.626 2.672 0.4168 -0.2144 -0.5004 41144TIP3 OH280005 9.295 10.654 10.421 0.0125 0.1857 0.3935 41144TIP3 H180006 9.250 10.607 10.351 1.1879 -1.7963 0.9045 41144TIP3 H280007 9.238 10.729 10.440 -2.1691 -1.2413 -0.1772 41145TIP3 OH280008 2.550 7.132 8.204 0.2417 0.2894 -0.0784 41145TIP3 H180009 2.457 7.150 8.187 -0.6315 -4.7812 -2.6598 41145TIP3 H280010 2.596 7.175 8.131 -0.6138 -0.4922 -1.1020 41146TIP3 OH280011 8.237 11.139 10.264 -0.0780 0.1966 0.0265 41146TIP3 H180012 8.292 11.118 10.339 0.2302 -0.0784 -0.2698 41146TIP3 H280013 8.298 11.176 10.200 -0.4236 0.9118 0.1033 41147TIP3 OH280014 0.436 10.158 3.673 -0.5410 -0.0452 -0.8062 41147TIP3 H180015 0.397 10.244 3.689 -0.3544 -0.2396 0.8277 41147TIP3 H280016 0.363 10.096 3.685 -0.1416 -0.2812 0.5392 41148TIP3 OH280017 3.970 0.554 0.668 0.2114 -0.2557 0.1632 41148TIP3 H180018 4.017 0.491 0.723 0.6155 0.0599 0.1831 41148TIP3 H280019 3.932 0.501 0.598 -0.0966 -0.6241 0.6021 41149TIP3 OH280020 9.412 2.329 3.515 0.3996 0.0530 0.5793 41149TIP3 H180021 9.356 2.406 3.499 0.7917 0.2525 0.1559 41149TIP3 H280022 9.382 2.264 3.451 1.1475 0.4248 -0.1692 41150TIP3 OH280023 8.944 10.784 10.138 0.6501 -0.2774 0.0553 41150TIP3 H180024 9.031 10.743 10.145 1.4565 1.3443 -0.0197 41150TIP3 H280025 8.902 10.738 10.065 1.0407 -1.7477 0.7150 41151TIP3 OH280026 8.855 1.329 1.563 -0.0056 -0.3181 -0.0550 41151TIP3 H180027 8.889 1.275 1.491 -1.7339 0.0952 -1.2638 41151TIP3 H280028 8.897 1.413 1.552 -0.7721 -0.0436 -1.0608 41152TIP3 OH280029 5.845 9.842 9.744 0.0545 -0.0174 0.3978 41152TIP3 H180030 5.751 9.862 9.745 -0.4352 -1.9510 -1.0899 41152TIP3 H280031 5.850 9.749 9.725 2.3035 0.4204 -1.7596 41153TIP3 OH280032 7.349 3.614 4.528 -0.3340 0.7885 0.8083 41153TIP3 H180033 7.320 3.634 4.617 -0.9867 1.1869 0.5213 41153TIP3 H280034 7.281 3.653 4.472 0.5078 1.2992 0.1149 41154TIP3 OH280035 1.930 0.072 2.528 -0.3693 0.3161 -1.0402 41154TIP3 H180036 1.882 0.047 2.450 -1.2775 -2.4689 0.2598 41154TIP3 H280037 1.996 0.003 2.539 0.2050 1.0275 0.2467 41155TIP3 OH280038 7.268 7.858 11.760 0.1112 0.4993 -0.0340 41155TIP3 H180039 7.246 7.816 11.844 -0.7801 2.7220 0.9373 41155TIP3 H280040 7.343 7.808 11.727 0.0317 -0.8946 1.7151 41156TIP3 OH280041 4.458 7.540 0.573 0.5003 0.2413 0.0409 41156TIP3 H180042 4.494 7.514 0.657 0.2452 -2.0345 -0.4984 41156TIP3 H280043 4.363 7.534 0.584 0.4435 0.6652 -0.1916 41157TIP3 OH280044 5.346 11.665 10.799 0.5142 0.1159 -0.0322 41157TIP3 H180045 5.400 11.742 10.783 -1.6174 1.5063 -1.0629 41157TIP3 H280046 5.338 11.623 10.714 0.3198 -0.3004 0.1904 41158TIP3 OH280047 8.789 2.594 1.325 0.8812 -0.1299 -0.2774 41158TIP3 H180048 8.788 2.610 1.419 -0.3398 0.8864 -0.4324 41158TIP3 H280049 8.703 2.556 1.306 0.9168 0.1533 -1.0524 41159TIP3 OH280050 1.247 5.364 9.014 -0.1614 -0.0542 -0.0671 41159TIP3 H180051 1.158 5.361 9.047 -0.7652 -0.9690 -1.6482 41159TIP3 H280052 1.301 5.338 9.089 -1.2070 0.4677 0.9010 41160TIP3 OH280053 7.011 7.313 3.388 -0.1195 -0.1339 0.1793 41160TIP3 H180054 6.942 7.371 3.359 -1.2397 -0.5745 1.8166 41160TIP3 H280055 6.972 7.226 3.387 1.0536 -0.6794 -0.7703 41161TIP3 OH280056 4.761 8.330 10.503 -0.4859 0.4250 -0.4792 41161TIP3 H180057 4.856 8.325 10.503 -0.4515 0.8101 0.5546 41161TIP3 H280058 4.738 8.356 10.592 -1.5419 0.6389 -0.7940 41162TIP3 OH280059 10.568 11.939 10.297 0.7453 -0.0305 -0.2961 41162TIP3 H180060 10.485 11.907 10.263 0.5594 1.2787 -1.1681 41162TIP3 H280061 10.630 11.869 10.281 -0.1605 -1.0028 0.3134 41163TIP3 OH280062 2.484 4.653 9.325 -0.0223 0.3622 -0.9504 41163TIP3 H180063 2.411 4.596 9.303 -1.6137 2.6754 -2.0765 41163TIP3 H280064 2.489 4.651 9.420 -1.5482 0.1392 -0.8581 41164TIP3 OH280065 10.056 11.259 9.163 0.1623 -0.2620 -0.0049 41164TIP3 H180066 10.128 11.204 9.133 0.8751 0.9691 -0.6274 41164TIP3 H280067 9.979 11.227 9.115 0.2167 -1.7297 0.8337 41165TIP3 OH280068 5.684 11.014 11.571 -0.1412 0.4970 -0.9013 41165TIP3 H180069 5.743 11.080 11.608 -1.9088 2.2034 -0.9667 41165TIP3 H280070 5.620 10.998 11.640 0.2203 -1.1926 -0.9007 41166TIP3 OH280071 10.081 6.227 3.918 0.7534 -0.0432 -0.3247 41166TIP3 H180072 10.045 6.206 3.832 -0.1438 0.3298 -0.0533 41166TIP3 H280073 10.026 6.177 3.979 0.8673 0.3294 0.0839 41167TIP3 OH280074 6.448 0.635 1.928 0.5086 -0.2564 0.3933 41167TIP3 H180075 6.405 0.570 1.982 -2.2629 -0.3643 -1.7254 41167TIP3 H280076 6.409 0.719 1.954 -0.5553 -0.2635 -1.0402 41168TIP3 OH280077 2.871 2.238 3.440 -0.0332 0.0468 -0.3995 41168TIP3 H180078 2.917 2.293 3.503 -0.9232 -0.2409 0.5343 41168TIP3 H280079 2.932 2.228 3.367 1.3950 -0.3770 0.8217 41169TIP3 OH280080 6.315 6.550 11.448 -0.1495 -0.1201 0.3970 41169TIP3 H180081 6.226 6.549 11.412 0.3590 -0.4483 -0.8989 41169TIP3 H280082 6.339 6.642 11.450 0.6668 -0.1914 -2.3917 41170TIP3 OH280083 3.008 8.801 9.066 -0.6504 -0.0479 -0.3231 41170TIP3 H180084 2.920 8.773 9.092 0.4326 -4.5951 -0.7032 41170TIP3 H280085 3.011 8.786 8.971 0.7114 -0.8541 -0.1892 41171TIP3 OH280086 0.118 8.899 0.321 -0.0779 -0.1283 -0.4034 41171TIP3 H180087 0.054 8.911 0.251 -1.1034 2.7144 0.8665 41171TIP3 H280088 0.065 8.885 0.400 1.0193 -1.4997 0.1360 41172TIP3 OH280089 9.072 3.148 2.487 -0.2432 -0.7206 0.6188 41172TIP3 H180090 8.985 3.115 2.510 -0.1867 -0.7253 0.8248 41172TIP3 H280091 9.131 3.077 2.508 -0.4139 -1.6939 -1.8240 41173TIP3 OH280092 6.874 9.167 11.960 -0.0426 0.4050 -0.4530 41173TIP3 H180093 6.966 9.170 11.987 0.0468 0.1995 -0.7319 41173TIP3 H280094 6.826 9.145 12.040 -0.0632 2.5180 0.1810 41174TIP3 OH280095 5.363 8.492 12.181 -0.3243 0.7126 0.3653 41174TIP3 H180096 5.427 8.494 12.110 -1.2599 -0.6452 -0.5551 41174TIP3 H280097 5.414 8.514 12.259 1.3722 -0.7111 -0.2746 41175TIP3 OH280098 0.920 1.212 2.233 -0.2217 -0.2627 0.7564 41175TIP3 H180099 0.963 1.131 2.206 1.2269 0.5826 0.4095 41175TIP3 H280100 0.899 1.257 2.151 -1.2606 -0.4000 0.9388 41176TIP3 OH280101 9.111 5.992 12.562 -0.1521 -0.3745 -0.1947 41176TIP3 H180102 9.109 6.054 12.635 -0.7088 0.9856 -1.3228 41176TIP3 H280103 9.202 5.992 12.533 -0.5931 2.1970 -1.9806 41177TIP3 OH280104 7.580 7.806 2.356 -0.2118 0.7275 -0.4333 41177TIP3 H180105 7.575 7.887 2.306 0.8171 -0.7965 -3.2260 41177TIP3 H280106 7.519 7.747 2.312 2.6812 -1.5347 -1.7727 41178TIP3 OH280107 2.750 7.579 3.601 0.8802 0.0322 -0.0154 41178TIP3 H180108 2.755 7.612 3.691 1.0787 0.1971 -0.0856 41178TIP3 H280109 2.711 7.492 3.609 1.1678 -0.0712 0.2576 41179TIP3 OH280110 1.302 0.257 1.327 0.2899 0.4685 0.0318 41179TIP3 H180111 1.363 0.229 1.396 -1.6200 -0.8435 1.3129 41179TIP3 H280112 1.296 0.181 1.269 1.2535 1.2762 -1.1933 41180TIP3 OH280113 2.883 1.865 1.955 -0.3169 0.6020 0.1656 41180TIP3 H180114 2.838 1.922 1.893 -0.4611 1.3976 0.9831 41180TIP3 H280115 2.826 1.863 2.032 1.2603 2.1217 1.4735 41181TIP3 OH280116 10.704 2.327 0.184 -0.1380 0.6218 -0.1716 41181TIP3 H180117 10.794 2.341 0.212 -0.2432 2.1439 -0.5253 41181TIP3 H280118 10.708 2.324 0.089 -0.4861 0.9082 -0.1978 41182TIP3 OH280119 0.509 3.158 4.483 0.0925 0.2914 -0.2844 41182TIP3 H180120 0.566 3.229 4.454 -0.0348 0.3756 -0.3322 41182TIP3 H280121 0.568 3.089 4.511 0.2582 -0.5052 -2.4248 41183TIP3 OH280122 6.618 1.624 1.612 -0.0230 0.5068 -0.6283 41183TIP3 H180123 6.608 1.647 1.704 -0.8953 -1.5727 -0.1272 41183TIP3 H280124 6.534 1.649 1.572 -0.7173 -1.0421 -0.2238 41184TIP3 OH280125 1.786 8.686 1.637 -0.0214 0.8229 -0.2455 41184TIP3 H180126 1.749 8.732 1.561 1.1111 0.1014 -1.2658 41184TIP3 H280127 1.790 8.753 1.705 -1.0664 1.4858 -0.7958 41185TIP3 OH280128 10.213 3.629 5.027 -0.0275 0.1110 0.3324 41185TIP3 H180129 10.249 3.580 5.101 2.4216 -0.5591 -1.1812 41185TIP3 H280130 10.181 3.562 4.967 -2.6567 0.6647 0.9876 41186TIP3 OH280131 5.333 11.540 11.121 0.3757 0.6740 0.0994 41186TIP3 H180132 5.242 11.545 11.090 0.8860 1.0051 -1.4274 41186TIP3 H280133 5.379 11.609 11.073 1.0066 2.1065 2.5723 41187TIP3 OH280134 4.881 6.869 0.713 0.3626 -0.1362 -0.5204 41187TIP3 H180135 4.916 6.781 0.704 -0.2509 -0.1919 -3.0764 41187TIP3 H280136 4.947 6.925 0.672 0.1890 0.4701 0.0094 41188TIP3 OH280137 8.428 7.086 9.006 0.3400 0.2395 -0.0499 41188TIP3 H180138 8.347 7.085 9.057 0.2593 0.8873 -0.1559 41188TIP3 H280139 8.409 7.032 8.930 0.2343 -0.1713 0.2669 41189TIP3 OH280140 1.927 8.118 9.477 0.1832 0.2527 -0.5416 41189TIP3 H180141 2.004 8.073 9.512 -1.0682 -1.7447 -0.2235 41189TIP3 H280142 1.884 8.156 9.554 -0.2231 -0.3648 -0.4629 41190TIP3 OH280143 9.535 5.153 8.922 -0.2519 0.0998 0.4187 41190TIP3 H180144 9.621 5.178 8.889 -0.5670 -0.1619 -0.6611 41190TIP3 H280145 9.523 5.064 8.888 -1.5989 0.7091 -0.8213 41191TIP3 OH280146 7.193 9.510 12.656 0.5040 -0.0773 -0.1287 41191TIP3 H180147 7.241 9.442 12.702 0.9013 0.2641 -0.0341 41191TIP3 H280148 7.260 9.558 12.606 0.8941 2.6060 2.6578 41192TIP3 OH280149 9.037 0.822 9.817 0.2755 0.4322 0.1401 41192TIP3 H180150 9.046 0.831 9.912 1.5943 -1.4717 0.2517 41192TIP3 H280151 9.127 0.808 9.786 -0.4115 -2.0780 -0.9730 41193TIP3 OH280152 5.085 7.566 10.942 0.5278 0.9959 0.1600 41193TIP3 H180153 5.118 7.493 10.995 -1.6192 1.0754 1.7568 41193TIP3 H280154 5.162 7.618 10.923 1.7654 -0.4152 1.0435 41194TIP3 OH280155 6.651 11.418 3.466 -0.7279 -0.1893 0.3645 41194TIP3 H180156 6.566 11.460 3.454 -1.0363 -0.9319 -0.1108 41194TIP3 H280157 6.643 11.334 3.421 0.9460 0.6053 -1.5862 41195TIP3 OH280158 6.827 5.372 2.990 -0.0380 0.3455 -0.0207 41195TIP3 H180159 6.877 5.333 2.918 -0.1943 -1.2530 0.6992 41195TIP3 H280160 6.885 5.439 3.025 1.3723 -1.0169 0.3668 41196TIP3 OH280161 11.017 0.127 8.848 0.0647 -0.3230 -0.3231 41196TIP3 H180162 10.946 0.191 8.846 -1.3516 -1.7350 1.5343 41196TIP3 H280163 11.060 0.136 8.763 -0.2925 2.8016 -0.2773 41197TIP3 OH280164 7.174 8.417 2.410 0.8795 0.4381 -0.3080 41197TIP3 H180165 7.120 8.448 2.337 2.0092 -1.3603 -2.0206 41197TIP3 H280166 7.248 8.478 2.413 1.2296 0.0749 -1.2219 41198TIP3 OH280167 10.475 2.544 12.769 0.0398 0.1493 -0.0276 41198TIP3 H180168 10.533 2.487 12.718 -0.6411 -0.1120 -0.5347 41198TIP3 H280169 10.391 2.497 12.769 -0.0776 0.3571 0.9775 41199TIP3 OH280170 4.290 4.516 3.604 -0.4602 -0.2716 -0.1971 41199TIP3 H180171 4.315 4.584 3.541 0.6741 0.7750 1.3159 41199TIP3 H280172 4.353 4.445 3.587 -0.1896 -0.0152 -0.2796 41200TIP3 OH280173 5.252 0.915 9.642 0.3790 -0.0264 0.0033 41200TIP3 H180174 5.199 0.885 9.715 -0.6338 1.4868 -0.0674 41200TIP3 H280175 5.298 0.836 9.611 -1.3680 -1.2589 0.4346 41201TIP3 OH280176 4.419 9.099 3.742 -0.0936 -0.2957 -0.0927 41201TIP3 H180177 4.491 9.147 3.701 -0.2068 -0.2428 -0.2333 41201TIP3 H280178 4.395 9.033 3.677 0.2218 -0.6981 0.2009 41202TIP3 OH280179 11.746 6.911 1.021 -0.0917 -0.6263 0.3506 41202TIP3 H180180 11.813 6.861 1.068 0.1107 0.0417 0.7855 41202TIP3 H280181 11.664 6.883 1.061 -0.1807 -2.0953 -0.7671 41203TIP3 OH280182 10.563 3.519 8.930 -0.0463 -0.1038 -0.3057 41203TIP3 H180183 10.577 3.609 8.903 -0.4240 0.3430 0.9398 41203TIP3 H280184 10.649 3.488 8.959 -0.2910 0.5358 1.1921 41204TIP3 OH280185 0.275 1.592 1.193 0.1276 -0.4500 0.1901 41204TIP3 H180186 0.193 1.551 1.221 -0.1480 -0.1432 -0.1501 41204TIP3 H280187 0.281 1.670 1.248 -1.4334 1.2444 -1.8689 41205TIP3 OH280188 10.601 3.363 12.673 0.1426 -0.1377 0.2035 41205TIP3 H180189 10.567 3.427 12.735 -1.5049 1.1461 -1.8979 41205TIP3 H280190 10.550 3.284 12.690 -0.9524 0.4874 -0.0733 41206TIP3 OH280191 10.642 4.075 3.529 -0.5240 -0.1069 0.7458 41206TIP3 H180192 10.723 4.053 3.483 -1.5557 -0.3425 -1.0643 41206TIP3 H280193 10.652 4.167 3.553 0.3523 -0.1940 0.7381 41207TIP3 OH280194 4.612 7.763 0.754 0.4553 -0.0372 0.0849 41207TIP3 H180195 4.588 7.750 0.662 -1.8029 1.9614 0.2797 41207TIP3 H280196 4.576 7.687 0.800 0.4982 -0.4331 -0.5301 41208TIP3 OH280197 10.463 2.668 12.455 0.4063 0.3731 0.2200 41208TIP3 H180198 10.395 2.671 12.388 0.1015 0.4059 0.5268 41208TIP3 H280199 10.417 2.689 12.536 1.1259 2.2577 0.1692 41209TIP3 OH280200 6.439 4.863 12.720 0.4609 0.0884 0.2126 41209TIP3 H180201 6.401 4.925 12.782 -0.8169 -0.0521 -0.3980 41209TIP3 H280202 6.472 4.791 12.775 0.2167 0.4096 0.7863 41210TIP3 OH280203 4.905 9.044 1.410 0.3161 0.0506 0.0375 41210TIP3 H180204 4.888 8.972 1.349 0.0606 -0.0235 0.1957 41210TIP3 H280205 4.828 9.101 1.401 -0.7284 -1.0117 1.8099 41211TIP3 OH280206 0.859 2.030 0.240 -0.6460 -0.6069 0.4176 41211TIP3 H180207 0.841 1.990 0.155 -1.7062 -0.6098 0.6308 41211TIP3 H280208 0.797 2.103 0.245 1.2193 1.0964 0.0491 41212TIP3 OH280209 5.947 5.961 0.299 0.1311 -0.3051 -0.1681 41212TIP3 H180210 5.921 5.872 0.276 -2.9142 0.3469 0.3290 41212TIP3 H280211 5.946 5.963 0.394 -0.9344 0.5077 -0.1736 41213TIP3 OH280212 3.257 5.566 1.815 -0.3343 0.1511 0.4461 41213TIP3 H180213 3.231 5.507 1.744 1.0323 0.8659 -0.7131 41213TIP3 H280214 3.265 5.510 1.892 0.5900 -1.1290 -0.5505 41214TIP3 OH280215 11.311 4.402 3.626 1.0707 -0.1234 0.0446 41214TIP3 H180216 11.317 4.446 3.541 -1.7926 0.3475 -0.0223 41214TIP3 H280217 11.293 4.472 3.688 -0.7806 -0.8332 0.3756 41215TIP3 OH280218 3.136 2.161 0.571 0.3429 -0.4281 0.3869 41215TIP3 H180219 3.075 2.093 0.600 -1.1187 0.8077 0.3041 41215TIP3 H280220 3.110 2.180 0.481 0.1683 0.8685 0.7063 41216TIP3 OH280221 11.874 8.312 2.608 -0.2660 0.0564 -0.3979 41216TIP3 H180222 11.861 8.225 2.570 -0.0038 0.6450 -1.8838 41216TIP3 H280223 11.795 8.327 2.660 0.7948 -2.1252 2.1297 41217TIP3 OH280224 11.342 2.421 1.223 -0.3716 -0.1290 -0.0575 41217TIP3 H180225 11.380 2.438 1.310 -0.4549 0.8380 -0.2032 41217TIP3 H280226 11.260 2.470 1.223 0.0837 0.6551 -1.0306 41218TIP3 OH280227 5.874 4.409 9.471 -0.4543 0.4790 -0.0051 41218TIP3 H180228 5.797 4.375 9.426 -0.8549 1.8008 -0.3610 41218TIP3 H280229 5.839 4.462 9.542 0.1246 1.2293 -0.2701 41219TIP3 OH280230 10.366 0.634 9.969 0.1567 -0.0624 0.3522 41219TIP3 H180231 10.452 0.674 9.975 -0.4027 1.6365 -1.7694 41219TIP3 H280232 10.371 0.577 9.891 -0.1491 -1.3534 1.2370 41220TIP3 OH280233 2.195 7.546 2.752 -0.0275 -0.2615 0.5320 41220TIP3 H180234 2.181 7.531 2.659 -0.9723 3.1427 -0.0149 41220TIP3 H280235 2.112 7.521 2.793 0.0134 -0.7607 0.3123 41221TIP3 OH280236 11.059 5.431 9.460 -0.0135 -0.2536 -0.2914 41221TIP3 H180237 11.076 5.518 9.424 1.7729 0.0279 1.0624 41221TIP3 H280238 10.968 5.435 9.491 0.3438 1.5138 0.6816 41222TIP3 OH280239 8.568 1.799 11.307 -0.1908 0.0047 -0.0435 41222TIP3 H180240 8.528 1.846 11.380 0.3982 -0.6343 0.7071 41222TIP3 H280241 8.522 1.832 11.229 0.7849 2.4302 0.3335 41223TIP3 OH280242 0.328 0.322 3.269 0.4124 -0.5067 0.2111 41223TIP3 H180243 0.319 0.243 3.321 -0.6917 -1.4359 -1.3254 41223TIP3 H280244 0.284 0.303 3.186 0.1229 1.7055 -0.2261 41224TIP3 OH280245 2.793 8.747 12.052 0.1842 -0.0256 0.2454 41224TIP3 H180246 2.837 8.756 12.137 -0.4796 -1.2097 0.7399 41224TIP3 H280247 2.842 8.804 11.993 2.2360 -1.0940 0.8184 41225TIP3 OH280248 5.293 8.393 9.653 -0.1961 -0.8193 0.2666 41225TIP3 H180249 5.380 8.430 9.639 -0.4215 -0.7204 -1.0079 41225TIP3 H280250 5.260 8.439 9.731 1.3755 -1.8083 1.5779 41226TIP3 OH280251 3.013 7.674 10.464 0.2253 0.2639 -0.5037 41226TIP3 H180252 2.994 7.736 10.393 2.3033 -0.8168 -2.1308 41226TIP3 H280253 2.945 7.608 10.457 0.0003 0.5434 -1.0562 41227TIP3 OH280254 11.365 11.046 8.993 0.4005 0.5266 -0.1391 41227TIP3 H180255 11.330 10.963 9.026 0.1637 1.4081 2.0479 41227TIP3 H280256 11.291 11.089 8.951 0.5247 -0.3379 -1.2782 41228TIP3 OH280257 3.728 6.433 11.538 0.3248 0.2554 0.5101 41228TIP3 H180258 3.643 6.440 11.495 1.4383 0.1706 -1.8431 41228TIP3 H280259 3.764 6.521 11.537 0.8895 0.0296 0.0836 41229TIP3 OH280260 0.988 5.308 2.310 0.2991 0.2276 0.7748 41229TIP3 H180261 0.955 5.220 2.326 -0.1002 0.4866 1.4104 41229TIP3 H280262 0.909 5.362 2.302 0.5465 0.5780 0.6591 41230TIP3 OH280263 6.464 6.824 1.519 0.6582 -0.4000 -0.4360 41230TIP3 H180264 6.520 6.774 1.460 -0.3651 1.3364 -3.0237 41230TIP3 H280265 6.509 6.908 1.530 0.9377 -0.7554 1.5318 41231TIP3 OH280266 7.268 6.272 10.591 -0.1595 -0.0706 -0.1483 41231TIP3 H180267 7.247 6.202 10.529 -0.1310 -0.1398 -0.0802 41231TIP3 H280268 7.247 6.236 10.677 0.8651 -0.3925 -0.0137 41232TIP3 OH280269 4.495 1.218 12.720 0.2711 0.7835 0.6805 41232TIP3 H180270 4.453 1.221 12.633 0.1354 -1.9603 0.5445 41232TIP3 H280271 4.585 1.190 12.702 0.1955 0.0277 1.4068 41233TIP3 OH280272 3.809 0.371 9.997 -0.1195 0.1077 -0.0584 41233TIP3 H180273 3.836 0.353 10.087 -1.0771 -0.8697 0.0433 41233TIP3 H280274 3.887 0.354 9.945 0.1230 -0.4146 0.4680 41234TIP3 OH280275 8.797 3.336 3.389 -0.4254 0.0816 1.0049 41234TIP3 H180276 8.737 3.288 3.332 0.8636 0.0946 -0.4460 41234TIP3 H280277 8.787 3.295 3.475 -1.7837 -0.5357 0.5719 41235TIP3 OH280278 9.051 1.524 12.648 0.3038 -0.2343 0.0108 41235TIP3 H180279 9.091 1.475 12.576 -2.6971 -0.6140 -1.5989 41235TIP3 H280280 9.049 1.463 12.721 1.6119 -0.5449 -0.1883 41236TIP3 OH280281 1.354 9.338 10.419 0.0410 0.1466 -0.1204 41236TIP3 H180282 1.359 9.305 10.329 -0.7911 1.8598 -0.8527 41236TIP3 H280283 1.445 9.355 10.443 0.1398 2.8991 -1.9803 41237TIP3 OH280284 2.367 11.520 10.472 -0.2233 -0.6022 0.0210 41237TIP3 H180285 2.373 11.469 10.391 -1.9862 -1.4307 0.3584 41237TIP3 H280286 2.378 11.611 10.444 0.4084 -0.9653 -0.9621 41238TIP3 OH280287 6.926 11.104 3.454 -0.1624 -0.3976 -0.1662 41238TIP3 H180288 6.873 11.090 3.533 -0.4672 1.8944 0.0846 41238TIP3 H280289 7.002 11.153 3.485 0.3511 -0.5806 -1.1077 41239TIP3 OH280290 10.530 1.904 2.463 -0.1021 -0.5284 0.0931 41239TIP3 H180291 10.557 1.964 2.532 0.3827 -0.2171 -0.3644 41239TIP3 H280292 10.461 1.851 2.503 -2.0172 1.6919 -0.0912 41240TIP3 OH280293 4.526 11.625 10.124 -0.2927 -0.1677 0.4358 41240TIP3 H180294 4.454 11.670 10.079 0.5929 0.5957 -0.2715 41240TIP3 H280295 4.493 11.607 10.212 -1.1504 0.6535 0.2927 41241TIP3 OH280296 7.272 10.152 3.886 0.3847 -0.3463 -0.2597 41241TIP3 H180297 7.207 10.092 3.850 -0.9719 0.6514 0.4520 41241TIP3 H280298 7.247 10.238 3.853 0.9378 0.1572 0.5760 41242TIP3 OH280299 10.683 1.502 9.810 -0.2171 0.4389 0.6796 41242TIP3 H180300 10.600 1.472 9.773 0.5553 0.6063 -1.2761 41242TIP3 H280301 10.680 1.597 9.806 -0.3168 0.4836 1.5408 41243TIP3 OH280302 11.035 8.459 2.524 -0.0683 -0.5054 -0.0917 41243TIP3 H180303 11.046 8.554 2.523 0.5967 -0.5791 -0.5957 41243TIP3 H280304 11.067 8.432 2.610 1.0463 -0.4069 -0.4611 41244TIP3 OH280305 2.793 2.469 2.871 0.3325 -0.1777 0.5786 41244TIP3 H180306 2.707 2.493 2.836 0.1871 -1.5143 -0.0336 41244TIP3 H280307 2.789 2.374 2.881 1.7010 -0.2408 0.6814 41245TIP3 OH280308 7.378 0.742 2.301 -0.6170 -0.8558 -0.1729 41245TIP3 H180309 7.334 0.660 2.324 -0.4299 -1.2036 -1.0192 41245TIP3 H280310 7.331 0.773 2.223 -2.8891 1.5928 1.9596 41246TIP3 OH280311 2.604 4.790 10.889 -0.1404 0.2274 -0.0898 41246TIP3 H180312 2.642 4.705 10.912 0.1495 0.3122 -0.2540 41246TIP3 H280313 2.601 4.838 10.972 -2.7079 -0.8586 0.5392 41247TIP3 OH280314 2.899 7.452 11.572 -0.0578 -0.1309 0.1913 41247TIP3 H180315 2.931 7.363 11.585 -3.1844 -1.3717 0.4258 41247TIP3 H280316 2.872 7.455 11.481 -0.0235 0.5777 0.1988 41248TIP3 OH280317 4.269 10.590 0.876 -0.5702 0.0485 -0.0671 41248TIP3 H180318 4.323 10.547 0.941 2.4501 2.0495 -1.0307 41248TIP3 H280319 4.217 10.654 0.925 0.0922 0.0758 0.6097 41249TIP3 OH280320 0.090 3.352 10.778 0.4902 0.2666 0.1206 41249TIP3 H180321 0.089 3.338 10.872 -0.8171 -1.8983 -0.1517 41249TIP3 H280322 0.027 3.423 10.764 -2.9424 -2.4248 0.6155 41250TIP3 OH280323 7.569 4.160 3.861 -0.8297 -0.0883 0.3428 41250TIP3 H180324 7.597 4.232 3.918 -1.7310 -1.4952 2.7090 41250TIP3 H280325 7.645 4.142 3.805 0.5676 0.5878 1.9399 41251TIP3 OH280326 6.082 9.099 10.975 0.2037 0.3820 0.2575 41251TIP3 H180327 5.988 9.111 10.988 0.3919 0.8990 1.2662 41251TIP3 H280328 6.100 9.015 11.016 0.0225 -0.2083 -0.8403 41252TIP3 OH280329 4.094 0.506 11.453 0.5466 0.2785 -0.3199 41252TIP3 H180330 4.110 0.418 11.488 -1.6839 0.0824 0.3825 41252TIP3 H280331 4.128 0.503 11.364 0.5704 -1.2894 -0.2941 41253TIP3 OH280332 10.107 0.220 9.056 -0.3531 0.3926 -0.7864 41253TIP3 H180333 10.038 0.171 9.011 -0.1444 0.0477 -0.7344 41253TIP3 H280334 10.060 0.282 9.111 -0.7161 -1.4141 1.0654 41254TIP3 OH280335 2.786 9.408 8.375 0.1987 0.5388 -0.2740 41254TIP3 H180336 2.789 9.313 8.383 3.0023 0.3105 -2.3052 41254TIP3 H280337 2.696 9.428 8.351 -0.6131 -1.4974 0.8910 41255TIP3 OH280338 3.081 10.349 12.519 0.5066 0.1041 -0.3289 41255TIP3 H180339 3.069 10.365 12.426 -0.0377 1.1817 -0.0815 41255TIP3 H280340 3.052 10.258 12.531 -1.3715 0.5924 -0.8654 41256TIP3 OH280341 4.382 7.157 0.127 -0.1231 -0.4307 -0.9977 41256TIP3 H180342 4.287 7.159 0.118 -0.1846 1.3738 -0.4179 41256TIP3 H280343 4.398 7.096 0.200 -0.9945 0.6751 0.1633 41257TIP3 OH280344 1.743 3.575 9.607 -0.1349 0.2517 -0.0760 41257TIP3 H180345 1.789 3.627 9.541 -0.5263 1.6496 0.7071 41257TIP3 H280346 1.650 3.589 9.587 -0.2510 0.4873 0.6074 41258TIP3 OH280347 8.888 0.832 10.284 0.0531 -0.4812 -0.6506 41258TIP3 H180348 8.874 0.738 10.291 0.4107 -0.4869 0.0101 41258TIP3 H280349 8.936 0.856 10.363 0.5796 0.1391 -1.1373 41259TIP3 OH280350 8.119 3.781 10.256 0.0646 -0.3341 0.3520 41259TIP3 H180351 8.087 3.725 10.185 -1.0788 1.4756 -0.6300 41259TIP3 H280352 8.083 3.741 10.336 1.0315 -2.1638 -0.0823 41260TIP3 OH280353 0.999 0.357 1.410 -0.2992 0.1607 -0.3135 41260TIP3 H180354 0.923 0.401 1.447 -0.7889 -0.9335 0.0465 41260TIP3 H280355 0.981 0.264 1.422 0.8369 -0.1413 -0.7523 41261TIP3 OH280356 2.111 9.411 3.463 0.0448 0.0421 -0.0336 41261TIP3 H180357 2.184 9.458 3.502 -0.3156 0.9426 -0.4155 41261TIP3 H280358 2.136 9.401 3.371 -0.5996 0.9785 -0.3288 41262TIP3 OH280359 11.416 0.195 0.314 0.4557 0.3473 0.4048 41262TIP3 H180360 11.450 0.249 0.243 -0.0507 0.7953 0.4971 41262TIP3 H280361 11.330 0.165 0.282 0.1907 0.6108 0.8554 41263TIP3 OH280362 3.850 4.556 2.149 0.4371 0.2468 0.2600 41263TIP3 H180363 3.926 4.498 2.140 1.2540 1.3944 -0.5701 41263TIP3 H280364 3.827 4.580 2.059 -0.0091 1.0377 0.5694 41264TIP3 OH280365 6.665 2.193 11.490 0.3986 -0.4704 0.0683 41264TIP3 H180366 6.666 2.230 11.578 -1.2448 0.6295 -0.3218 41264TIP3 H280367 6.611 2.114 11.497 -0.4365 0.0763 -0.0983 41265TIP3 OH280368 10.758 1.322 11.976 -0.6304 -0.1688 -0.1631 41265TIP3 H180369 10.762 1.229 11.997 0.8992 0.0647 0.7463 41265TIP3 H280370 10.824 1.333 11.906 0.5525 0.5106 1.0170 41266TIP3 OH280371 5.615 3.746 10.830 0.6399 -0.0545 0.3277 41266TIP3 H180372 5.548 3.738 10.761 -0.0142 1.4237 0.7594 41266TIP3 H280373 5.601 3.669 10.885 -0.6346 0.1569 0.3276 41267TIP3 OH280374 11.861 2.718 11.489 -0.1357 0.8171 -0.3556 41267TIP3 H180375 11.875 2.685 11.401 -0.9533 1.0709 -0.5891 41267TIP3 H280376 11.767 2.707 11.504 -0.2452 2.0486 -0.0398 41268TIP3 OH280377 11.718 1.932 2.505 -0.2917 -0.3892 -0.4160 41268TIP3 H180378 11.642 1.898 2.552 -0.3096 0.1860 -0.0156 41268TIP3 H280379 11.763 1.854 2.472 -0.4786 -0.7811 0.2458 41269TIP3 OH280380 8.891 3.661 3.914 -0.9282 0.4868 -0.9283 41269TIP3 H180381 8.965 3.716 3.886 -0.8853 1.7056 1.2838 41269TIP3 H280382 8.863 3.615 3.835 2.3430 -0.2185 -1.8251 41270TIP3 OH280383 0.223 2.259 9.638 0.2008 1.0973 0.0587 41270TIP3 H180384 0.178 2.191 9.689 0.5704 -0.0951 -1.1402 41270TIP3 H280385 0.157 2.290 9.576 0.8635 -0.4515 -1.5090 41271TIP3 OH280386 11.835 6.901 11.195 -0.0182 -0.1179 0.1039 41271TIP3 H180387 11.798 6.938 11.275 -1.0900 0.2447 -0.5281 41271TIP3 H280388 11.760 6.858 11.152 1.2533 -3.7600 1.1264 41272TIP3 OH280389 3.889 3.193 2.927 0.2636 -0.1781 0.1349 41272TIP3 H180390 3.849 3.109 2.952 -1.0277 0.1933 -0.5999 41272TIP3 H280391 3.820 3.258 2.943 1.0463 0.6693 0.1169 41273TIP3 OH280392 10.832 5.075 11.748 0.1817 -0.3129 0.4347 41273TIP3 H180393 10.910 5.103 11.795 -0.2694 -0.2995 1.1920 41273TIP3 H280394 10.805 4.994 11.791 0.8415 -1.3677 -1.0328 41274TIP3 OH280395 5.150 10.397 1.115 0.1862 -0.2535 -0.3313 41274TIP3 H180396 5.184 10.455 1.047 1.0244 -0.5692 -0.2035 41274TIP3 H280397 5.186 10.311 1.094 1.1683 -0.2017 0.9476 41275TIP3 OH280398 2.617 3.610 1.723 -0.2013 -0.2882 -0.2656 41275TIP3 H180399 2.556 3.582 1.792 -0.6913 -0.5859 -0.8027 41275TIP3 H280400 2.684 3.542 1.721 0.5662 0.4114 0.8214 41276TIP3 OH280401 3.593 9.536 11.455 0.3413 0.1349 0.4759 41276TIP3 H180402 3.558 9.568 11.538 0.3766 -1.6889 1.2535 41276TIP3 H280403 3.668 9.481 11.480 0.0263 -0.8911 -0.6977 41277TIP3 OH280404 4.582 2.913 3.985 -0.5854 -0.1086 0.1207 41277TIP3 H180405 4.573 2.818 3.990 -2.6268 -0.0518 -1.2339 41277TIP3 H280406 4.533 2.946 4.061 -1.1011 -0.1250 -0.1983 41278TIP3 OH280407 1.527 7.441 0.355 -0.0137 0.2395 -0.0943 41278TIP3 H180408 1.593 7.484 0.301 -0.8939 -0.0881 -1.4961 41278TIP3 H280409 1.452 7.501 0.353 -1.1028 -1.0912 -1.7181 41279TIP3 OH280410 9.490 0.384 11.200 -0.4721 0.4626 0.0975 41279TIP3 H180411 9.577 0.416 11.173 -0.8378 0.6276 -0.9605 41279TIP3 H280412 9.471 0.432 11.281 -0.0533 1.2945 -0.2753 41280TIP3 OH280413 10.735 0.159 10.540 -0.2541 -0.1387 0.2188 41280TIP3 H180414 10.766 0.104 10.469 -1.0845 -2.1583 1.3584 41280TIP3 H280415 10.700 0.098 10.605 -2.2143 1.7684 1.0760 41281TIP3 OH280416 10.038 5.029 10.528 0.0362 0.1611 0.3227 41281TIP3 H180417 10.081 5.054 10.610 0.7669 -1.8931 0.6240 41281TIP3 H280418 10.102 5.050 10.460 1.9270 -3.3028 0.8027 41282TIP3 OH280419 4.974 2.966 10.374 0.1080 0.4423 0.4537 41282TIP3 H180420 4.979 3.047 10.425 0.1889 1.3463 -0.9306 41282TIP3 H280421 5.064 2.950 10.345 -0.2948 1.4244 -1.5512 41283TIP3 OH280422 2.277 3.993 11.961 -0.0704 0.1299 -0.3019 41283TIP3 H180423 2.296 3.977 11.868 -0.7325 -2.0373 -0.1273 41283TIP3 H280424 2.264 3.905 11.998 -0.9802 1.0071 1.5975 41284TIP3 OH280425 10.265 6.780 9.857 0.4942 0.6871 -0.5318 41284TIP3 H180426 10.309 6.845 9.911 0.4042 0.6205 -0.3792 41284TIP3 H280427 10.184 6.823 9.829 0.4070 0.6190 -0.3826 41285TIP3 OH280428 9.559 8.557 11.020 0.1415 -0.5005 -0.2811 41285TIP3 H180429 9.575 8.521 11.108 -1.6720 0.8087 0.6497 41285TIP3 H280430 9.598 8.644 11.022 -1.3847 0.2199 -0.1260 41286TIP3 OH280431 9.534 7.593 4.780 0.0578 0.4342 -1.1485 41286TIP3 H180432 9.627 7.599 4.803 -0.2200 0.2489 0.0542 41286TIP3 H280433 9.517 7.499 4.771 0.0998 0.4885 -1.9178 41287TIP3 OH280434 9.642 7.397 2.098 0.6689 -0.1548 -0.3354 41287TIP3 H180435 9.705 7.407 2.169 0.9438 -1.8783 -0.2845 41287TIP3 H280436 9.691 7.353 2.028 -0.1894 -0.5817 -0.6938 41288TIP3 OH280437 2.649 4.636 11.747 0.1083 -0.3008 0.2697 41288TIP3 H180438 2.645 4.541 11.739 0.1088 -0.2931 0.1739 41288TIP3 H280439 2.703 4.664 11.673 1.3392 -0.3433 1.1239 41289TIP3 OH280440 2.922 10.693 0.353 -0.4555 0.0942 0.1180 41289TIP3 H180441 2.898 10.716 0.263 -0.5785 -0.3889 0.0186 41289TIP3 H280442 2.998 10.747 0.373 2.2180 -2.6342 -1.7660 41290TIP3 OH280443 11.002 9.639 12.810 0.2749 0.0945 -0.1241 41290TIP3 H180444 10.929 9.620 12.751 0.0756 -2.8816 0.9185 41290TIP3 H280445 10.967 9.627 12.898 1.6287 0.1978 0.4620 41291TIP3 OH280446 0.942 2.235 2.282 0.4166 0.0921 -0.3427 41291TIP3 H180447 0.981 2.201 2.201 1.0506 -1.4754 0.5708 41291TIP3 H280448 0.970 2.173 2.349 -1.0236 0.7323 0.8944 41292TIP3 OH280449 0.881 0.164 10.609 0.6757 0.1267 0.4575 41292TIP3 H180450 0.937 0.101 10.655 -1.2400 -0.7107 1.7805 41292TIP3 H280451 0.848 0.116 10.533 1.2079 0.3945 0.0533 41293TIP3 OH280452 4.128 2.647 11.620 0.4451 0.0231 -0.4899 41293TIP3 H180453 4.148 2.558 11.650 1.6264 0.7088 0.9070 41293TIP3 H280454 4.213 2.692 11.622 0.1061 0.8777 -2.3883 41294TIP3 OH280455 5.890 11.782 1.042 -0.3661 -0.1927 -0.2399 41294TIP3 H180456 5.820 11.755 0.982 -0.9230 0.5080 0.0754 41294TIP3 H280457 5.850 11.777 1.128 0.3295 -0.8742 0.0543 41295TIP3 OH280458 3.436 8.777 0.437 -0.3070 -0.2501 0.3900 41295TIP3 H180459 3.386 8.818 0.508 -0.8935 0.2083 -0.2828 41295TIP3 H280460 3.369 8.749 0.374 0.3521 2.4609 -1.6743 41296TIP3 OH280461 9.800 6.539 0.456 0.3314 -0.1758 0.7062 41296TIP3 H180462 9.797 6.444 0.450 1.6255 -0.2355 0.9043 41296TIP3 H280463 9.824 6.557 0.546 3.4981 0.2273 -0.1030 41297TIP3 OH280464 4.945 5.499 10.239 -0.3928 -0.2851 0.2295 41297TIP3 H180465 4.873 5.448 10.276 1.8183 -2.3993 1.9645 41297TIP3 H280466 4.977 5.446 10.166 1.0355 -0.6945 1.1334 41298TIP3 OH280467 7.204 9.336 0.163 0.3592 -0.5446 0.0458 41298TIP3 H180468 7.145 9.344 0.237 0.7167 0.4301 0.2368 41298TIP3 H280469 7.199 9.244 0.138 -2.5151 -0.2117 -0.9969 41299TIP3 OH280470 9.049 2.483 9.451 0.1355 -0.0331 -0.2296 41299TIP3 H180471 9.021 2.463 9.540 -0.2670 1.2170 -0.0552 41299TIP3 H280472 9.021 2.574 9.437 1.3262 0.2119 -1.1739 41300TIP3 OH280473 4.205 1.906 0.475 -0.4803 -0.1353 0.0320 41300TIP3 H180474 4.295 1.933 0.492 0.1643 -1.8953 -0.3735 41300TIP3 H280475 4.170 1.974 0.417 0.0233 1.4258 1.4715 41301TIP3 OH280476 0.695 1.965 10.503 0.1397 -0.2984 -0.1354 41301TIP3 H180477 0.713 1.911 10.426 0.4839 0.4054 -0.5674 41301TIP3 H280478 0.772 1.955 10.559 1.0817 1.1972 -1.0909 41302TIP3 OH280479 1.630 3.740 10.130 0.0975 0.2189 0.2095 41302TIP3 H180480 1.637 3.703 10.042 0.7340 -0.5215 0.5650 41302TIP3 H280481 1.537 3.728 10.153 0.1972 -0.7902 0.1486 41303TIP3 OH280482 2.153 0.359 4.078 -0.1246 0.1060 0.2045 41303TIP3 H180483 2.128 0.274 4.044 0.1492 1.3834 -3.6856 41303TIP3 H280484 2.247 0.365 4.061 0.2530 0.5194 2.1859 41304TIP3 OH280485 9.025 0.299 12.439 0.0473 -0.5730 -0.3544 41304TIP3 H180486 9.108 0.269 12.477 0.0938 0.2104 0.2090 41304TIP3 H280487 8.968 0.312 12.515 -0.5652 -1.0153 -0.7323 41305TIP3 OH280488 5.670 3.562 1.124 0.3019 0.1825 0.0044 41305TIP3 H180489 5.728 3.491 1.095 0.1034 0.6393 -1.5862 41305TIP3 H280490 5.725 3.615 1.181 1.1531 0.0237 -0.6452 41306TIP3 OH280491 6.711 0.201 3.192 0.5697 -0.1528 -0.4624 41306TIP3 H180492 6.616 0.198 3.207 0.4553 -1.0425 -1.2467 41306TIP3 H280493 6.748 0.213 3.279 -0.1866 -1.9633 0.1698 41307TIP3 OH280494 5.097 7.527 2.184 -0.1396 -0.4544 -0.1391 41307TIP3 H180495 5.011 7.566 2.202 -0.0418 0.2256 -1.0625 41307TIP3 H280496 5.087 7.435 2.206 -1.4347 -0.5982 -1.1878 41308TIP3 OH280497 11.559 2.378 12.952 0.0348 -0.0569 0.3106 41308TIP3 H180498 11.553 2.297 12.903 -0.6755 0.9083 -1.2914 41308TIP3 H280499 11.606 2.438 12.893 1.2587 0.4780 1.7737 41309TIP3 OH280500 9.661 7.926 10.804 0.2234 -0.2431 0.0651 41309TIP3 H180501 9.565 7.926 10.797 0.2861 0.8082 -1.4223 41309TIP3 H280502 9.690 7.866 10.736 0.6495 1.3781 -1.2495 41310TIP3 OH280503 9.898 9.377 8.952 -0.6987 -0.0121 -0.1515 41310TIP3 H180504 9.824 9.337 8.907 -1.9374 0.0325 1.7344 41310TIP3 H280505 9.917 9.318 9.025 1.1999 -0.0556 -0.6476 41311TIP3 OH280506 3.098 0.634 11.903 -0.9846 0.4784 -0.2881 41311TIP3 H180507 3.039 0.663 11.834 0.9236 2.7764 -1.0873 41311TIP3 H280508 3.181 0.620 11.859 -0.1693 0.2620 1.2525 41312TIP3 OH280509 2.967 7.294 8.195 -0.6903 -0.1442 0.0836 41312TIP3 H180510 3.047 7.308 8.145 -1.2942 1.7115 -0.4463 41312TIP3 H280511 2.912 7.241 8.137 -0.6127 0.2841 -0.3880 41313TIP3 OH280512 9.863 6.714 3.407 -0.0669 -0.3065 -0.5562 41313TIP3 H180513 9.830 6.803 3.397 -1.0935 -0.4826 0.9111 41313TIP3 H280514 9.958 6.723 3.397 -0.1160 1.0199 -0.0917 41314TIP3 OH280515 9.589 4.510 9.329 -0.5214 0.5377 0.0077 41314TIP3 H180516 9.635 4.499 9.245 -0.0286 -2.3237 0.5678 41314TIP3 H280517 9.496 4.512 9.305 -0.4115 -0.6871 -0.6178 41315TIP3 OH280518 10.816 3.685 3.590 -0.4712 0.3729 0.0491 41315TIP3 H180519 10.740 3.706 3.536 -0.8241 -1.4735 -0.2468 41315TIP3 H280520 10.779 3.655 3.673 -0.1325 -1.1263 -0.3102 41316TIP3 OH280521 3.855 7.620 0.665 0.0168 0.0018 0.2598 41316TIP3 H180522 3.869 7.709 0.631 0.4464 0.7968 2.3356 41316TIP3 H280523 3.780 7.629 0.724 -0.4494 -1.2153 -0.1136 41317TIP3 OH280524 1.755 10.947 12.180 -0.5138 0.7877 0.3492 41317TIP3 H180525 1.761 10.938 12.275 2.0214 0.9546 0.2669 41317TIP3 H280526 1.667 10.982 12.165 -1.5775 -0.7408 2.4732 41318TIP3 OH280527 10.945 4.835 9.958 0.0358 0.1031 0.9187 41318TIP3 H180528 10.991 4.752 9.961 0.5128 0.2255 -1.2530 41318TIP3 H280529 11.011 4.900 9.983 0.7115 0.1416 -0.8493 41319TIP3 OH280530 0.672 11.569 12.843 0.0347 0.5405 -0.0156 41319TIP3 H180531 0.687 11.625 12.919 -0.3067 0.4372 0.1321 41319TIP3 H280532 0.745 11.507 12.844 -1.0049 -0.7488 1.4067 41320TIP3 OH280533 1.413 9.609 0.328 -0.2685 -0.1396 -0.0488 41320TIP3 H180534 1.472 9.536 0.311 2.5364 1.4950 1.8980 41320TIP3 H280535 1.399 9.649 0.243 -0.2441 -1.7269 -0.8401 41321TIP3 OH280536 4.418 4.821 12.459 -0.4454 0.0226 -0.2317 41321TIP3 H180537 4.378 4.866 12.533 -1.1506 -0.7164 -0.1614 41321TIP3 H280538 4.492 4.773 12.497 0.3464 1.1160 -0.3131 41322TIP3 OH280539 11.432 9.944 1.160 -0.1462 0.3994 -0.0483 41322TIP3 H180540 11.510 9.890 1.143 -0.1205 0.9950 -2.0064 41322TIP3 H280541 11.416 9.990 1.078 -1.8398 1.2538 0.7154 41323TIP3 OH280542 9.582 6.796 10.603 0.3863 0.0729 0.0297 41323TIP3 H180543 9.487 6.811 10.598 0.4093 0.0798 -0.3861 41323TIP3 H280544 9.620 6.865 10.549 0.7139 0.9653 1.3466 41324TIP3 OH280545 7.342 9.169 10.348 -0.1282 -0.3380 0.8671 41324TIP3 H180546 7.267 9.110 10.341 -1.2058 0.9876 1.0250 41324TIP3 H280547 7.402 9.138 10.280 -1.3089 -0.7073 -0.0410 41325TIP3 OH280548 4.282 0.805 10.197 0.5272 -0.8569 0.2746 41325TIP3 H180549 4.318 0.857 10.125 0.0658 0.6366 1.0707 41325TIP3 H280550 4.218 0.747 10.156 -0.4520 0.6672 -0.4238 41326TIP3 OH280551 3.474 6.948 1.815 0.0128 0.6963 -0.0587 41326TIP3 H180552 3.420 7.016 1.776 -0.3441 0.5617 0.1959 41326TIP3 H280553 3.412 6.885 1.850 0.2735 1.4677 1.9282 41327TIP3 OH280554 8.045 1.673 3.987 0.1671 -0.2394 0.1061 41327TIP3 H180555 8.140 1.682 3.980 0.1771 1.0888 1.4431 41327TIP3 H280556 8.020 1.735 4.056 -1.5673 -1.2071 0.4022 41328TIP3 OH280557 2.662 7.137 4.897 -0.1073 -0.0500 0.5350 41328TIP3 H180558 2.597 7.175 4.839 -0.1691 -1.4832 -0.3711 41328TIP3 H280559 2.699 7.213 4.943 -0.8437 1.0052 -0.5296 41329TIP3 OH280560 4.444 9.186 2.203 0.1260 0.5368 0.6823 41329TIP3 H180561 4.423 9.268 2.158 0.4232 -1.0683 -2.6187 41329TIP3 H280562 4.361 9.138 2.207 0.6826 -0.6677 -1.1887 41330TIP3 OH280563 10.087 2.889 11.219 0.2429 -0.0348 -0.7676 41330TIP3 H180564 10.009 2.833 11.224 -1.2816 2.0022 -0.0240 41330TIP3 H280565 10.133 2.860 11.141 0.9572 -3.9643 0.8862 41331TIP3 OH280566 4.159 5.687 0.468 0.4380 -0.6047 -0.0805 41331TIP3 H180567 4.223 5.675 0.398 1.4095 1.2158 0.4345 41331TIP3 H280568 4.098 5.753 0.434 -1.0219 -2.0915 -0.4461 41332TIP3 OH280569 5.322 10.004 1.201 -0.1325 -0.2396 -0.3005 41332TIP3 H180570 5.396 9.958 1.241 -1.2879 -1.4506 0.5361 41332TIP3 H280571 5.245 9.967 1.244 -1.2513 0.8298 -1.3075 41333TIP3 OH280572 3.160 5.027 4.501 -0.4369 0.1434 0.3536 41333TIP3 H180573 3.137 4.947 4.453 -2.9771 1.8182 -1.4453 41333TIP3 H280574 3.093 5.032 4.570 -0.2896 0.7135 0.4560 41334TIP3 OH280575 6.462 4.752 8.285 -0.3622 -0.0769 -0.0321 41334TIP3 H180576 6.379 4.799 8.296 0.0778 0.4155 1.5390 41334TIP3 H280577 6.436 4.666 8.252 -1.4290 0.3278 -0.3049 41335TIP3 OH280578 6.040 9.121 1.573 1.0111 -0.2249 -0.4162 41335TIP3 H180579 6.058 9.064 1.498 -0.5638 -1.0338 -0.2154 41335TIP3 H280580 6.050 9.065 1.650 0.7699 0.1088 -0.1341 41336TIP3 OH280581 8.587 2.242 9.135 0.2136 -0.8733 -0.2821 41336TIP3 H180582 8.657 2.187 9.100 2.2329 0.4727 1.4406 41336TIP3 H280583 8.625 2.329 9.142 -1.3744 -0.2411 1.3998 41337TIP3 OH280584 10.957 10.423 1.184 -0.3211 -0.5213 -0.1379 41337TIP3 H180585 10.868 10.387 1.188 -0.3417 -0.4677 -0.1259 41337TIP3 H280586 10.962 10.467 1.099 -0.7150 0.5404 0.3748 41338TIP3 OH280587 6.395 2.303 2.566 -0.0997 0.5322 -0.4081 41338TIP3 H180588 6.349 2.261 2.492 1.6323 -1.0712 -0.6527 41338TIP3 H280589 6.470 2.347 2.526 -0.5061 1.7583 0.1514 41339TIP3 OH280590 7.849 9.820 11.857 -0.0796 -0.3316 -0.0253 41339TIP3 H180591 7.808 9.757 11.797 0.5857 -1.7951 0.9813 41339TIP3 H280592 7.914 9.866 11.804 0.1695 -1.2647 -0.5483 41340TIP3 OH280593 9.016 10.220 8.161 0.5591 -0.1447 0.0096 41340TIP3 H180594 8.942 10.213 8.100 1.9788 0.9915 -1.9710 41340TIP3 H280595 9.019 10.135 8.204 0.0952 -1.4442 -2.3097 41341TIP3 OH280596 4.321 3.633 1.949 1.1317 -0.1948 0.6087 41341TIP3 H180597 4.293 3.556 1.899 2.4110 -0.6784 0.5893 41341TIP3 H280598 4.278 3.707 1.906 -0.4691 -0.9156 0.8883 41342TIP3 OH280599 10.067 10.529 8.598 -0.5535 0.5811 -0.6378 41342TIP3 H180600 10.111 10.613 8.610 0.0047 0.4808 -1.7785 41342TIP3 H280601 10.054 10.495 8.686 1.2317 0.8452 -0.2437 41343TIP3 OH280602 2.092 5.480 10.974 0.5925 0.3098 0.2752 41343TIP3 H180603 2.165 5.458 10.916 -3.3153 -1.4086 -4.6543 41343TIP3 H280604 2.049 5.397 10.992 -2.2341 1.5232 -0.2678 41344TIP3 OH280605 1.144 2.165 9.131 -0.4455 -0.2195 -0.2369 41344TIP3 H180606 1.092 2.148 9.052 -2.2833 -1.9230 1.2425 41344TIP3 H280607 1.208 2.094 9.133 -0.8346 -0.5602 0.1461 41345TIP3 OH280608 10.526 0.069 5.047 0.7305 0.0037 0.1089 41345TIP3 H180609 10.566 0.009 5.110 -0.8059 0.6080 1.7416 41345TIP3 H280610 10.564 0.154 5.067 -0.0947 0.2795 0.5712 41346TIP3 OH280611 10.712 7.062 0.566 -0.3733 0.1276 0.7429 41346TIP3 H180612 10.636 7.096 0.612 0.2469 0.7104 1.3468 41346TIP3 H280613 10.764 7.020 0.633 -0.4974 -0.9085 0.2138 41347TIP3 OH280614 1.899 5.783 4.560 -0.4202 -0.2423 0.0122 41347TIP3 H180615 1.896 5.690 4.583 -1.0070 0.2433 2.1133 41347TIP3 H280616 1.985 5.812 4.591 -0.4664 0.0402 -0.1258 41348TIP3 OH280617 10.333 7.502 0.622 -0.2662 0.9303 -0.8195 41348TIP3 H180618 10.391 7.429 0.601 -0.1691 0.3405 1.3320 41348TIP3 H280619 10.252 7.461 0.653 -0.5395 1.7311 -0.4369 41349TIP3 OH280620 4.439 1.490 11.040 0.3739 0.0891 0.4253 41349TIP3 H180621 4.438 1.548 11.115 0.1107 -1.1830 1.4434 41349TIP3 H280622 4.460 1.404 11.076 -0.6314 -0.7186 -0.8281 41350TIP3 OH280623 0.472 6.311 0.477 0.5118 -0.0941 0.2108 41350TIP3 H180624 0.469 6.247 0.406 0.1602 1.4173 -1.2013 41350TIP3 H280625 0.537 6.375 0.449 0.6943 0.2977 1.4837 41351TIP3 OH280626 10.852 6.446 9.418 -0.4107 -0.2611 -0.2798 41351TIP3 H180627 10.872 6.352 9.417 1.0198 0.0012 0.9651 41351TIP3 H280628 10.930 6.487 9.455 -1.0371 1.4324 -0.7466 41352TIP3 OH280629 8.345 6.251 9.755 -0.4240 0.1076 -0.4079 41352TIP3 H180630 8.383 6.268 9.841 -0.9062 0.2294 -0.2122 41352TIP3 H280631 8.349 6.156 9.745 -2.2876 -0.1448 0.6826 41353TIP3 OH280632 9.438 9.595 11.464 -0.2672 -0.4593 0.4042 41353TIP3 H180633 9.344 9.593 11.481 -0.4185 -2.9131 -0.4077 41353TIP3 H280634 9.471 9.663 11.524 -2.1906 -1.3412 2.6430 41354TIP3 OH280635 11.739 11.139 1.958 -0.1093 0.6357 0.4426 41354TIP3 H180636 11.663 11.143 1.900 -0.2035 0.5865 0.5626 41354TIP3 H280637 11.706 11.100 2.039 1.0155 -4.6114 -1.2152 41355TIP3 OH280638 1.997 1.102 0.914 0.0769 -0.0558 -0.2402 41355TIP3 H180639 1.946 1.031 0.874 0.4714 -0.0622 -0.7400 41355TIP3 H280640 1.932 1.170 0.933 -0.3627 -0.6844 0.5802 41356TIP3 OH280641 2.566 1.004 2.801 0.1171 -0.4264 0.4947 41356TIP3 H180642 2.599 1.079 2.850 0.7858 -0.0546 -0.5042 41356TIP3 H280643 2.640 0.945 2.794 0.0644 -0.4238 -0.1653 41357TIP3 OH280644 8.009 1.550 0.059 0.2477 -0.9173 -0.2464 41357TIP3 H180645 8.099 1.519 0.050 0.4132 -0.2594 -1.0660 41357TIP3 H280646 8.017 1.634 0.105 -0.1390 -1.7560 1.4338 41358TIP3 OH280647 2.501 7.910 1.167 -0.2644 -0.5430 0.7479 41358TIP3 H180648 2.556 7.929 1.091 0.3683 -1.3473 0.9870 41358TIP3 H280649 2.415 7.947 1.145 0.3761 0.8038 0.3948 41359TIP3 OH280650 6.244 4.434 12.231 0.6189 1.1555 0.0526 41359TIP3 H180651 6.262 4.341 12.220 -2.7519 0.1674 1.5365 41359TIP3 H280652 6.193 4.458 12.154 -1.3053 0.8231 1.1493 41360TIP3 OH280653 11.597 4.186 4.240 -0.4464 -0.3514 0.0094 41360TIP3 H180654 11.621 4.094 4.255 -0.0992 -0.4925 -1.3190 41360TIP3 H280655 11.672 4.224 4.195 -1.2468 0.1391 -0.9573 41361TIP3 OH280656 1.443 3.199 10.326 -0.7326 0.0885 -0.5039 41361TIP3 H180657 1.528 3.217 10.287 -0.9327 0.0068 -0.9895 41361TIP3 H280658 1.415 3.117 10.286 -1.2552 0.3621 -0.7143 41362TIP3 OH280659 6.215 9.491 8.624 -0.0636 0.2488 0.4518 41362TIP3 H180660 6.278 9.562 8.613 1.1747 -0.8076 0.3550 41362TIP3 H280661 6.224 9.438 8.545 -0.4674 -0.3655 0.8043 41363TIP3 OH280662 11.798 2.203 10.094 0.1907 -0.0497 0.0225 41363TIP3 H180663 11.776 2.287 10.135 0.6172 -0.5716 1.3953 41363TIP3 H280664 11.833 2.226 10.008 0.9348 1.2443 0.6371 41364TIP3 OH280665 10.997 11.151 10.287 -0.4678 -0.8076 -0.3377 41364TIP3 H180666 11.082 11.145 10.244 1.1029 0.6449 2.3495 41364TIP3 H280667 10.959 11.232 10.253 0.8906 0.4894 1.1314 41365TIP3 OH280668 5.950 5.302 3.630 -0.3217 -0.2029 0.5459 41365TIP3 H180669 5.931 5.394 3.646 2.4217 0.3195 1.3497 41365TIP3 H280670 5.979 5.298 3.539 -2.0993 -0.6546 -0.0539 41366TIP3 OH280671 1.811 11.938 0.446 0.6638 0.0584 0.3175 41366TIP3 H180672 1.754 11.909 0.375 -0.0859 -2.3771 1.8044 41366TIP3 H280673 1.889 11.883 0.439 0.1595 -0.9202 1.9042 41367TIP3 OH280674 0.049 10.521 12.825 -0.7388 -0.2009 -0.0375 41367TIP3 H180675 0.029 10.428 12.811 -0.8039 0.2033 -3.2657 41367TIP3 H280676 0.035 10.562 12.740 2.5477 2.1808 0.3732 41368TIP3 OH280677 9.249 3.112 3.617 -0.5335 -0.1116 0.2940 41368TIP3 H180678 9.201 3.185 3.657 0.2546 -0.2759 1.5904 41368TIP3 H280679 9.196 3.088 3.541 -0.9596 1.6063 0.0038 41369TIP3 OH280680 6.556 7.389 0.184 0.0234 0.0342 0.7020 41369TIP3 H180681 6.548 7.300 0.150 1.0244 -0.3674 1.4521 41369TIP3 H280682 6.548 7.378 0.279 0.5065 0.6962 0.8234 41370TIP3 OH280683 5.911 10.205 0.959 -0.1162 0.0177 -0.1497 41370TIP3 H180684 5.893 10.287 1.005 3.4260 0.5645 0.5999 41370TIP3 H280685 5.873 10.218 0.872 -0.0581 2.2899 0.0933 41371TIP3 OH280686 0.618 10.966 4.933 0.3957 0.5263 0.3235 41371TIP3 H180687 0.604 10.887 4.882 -0.1805 1.2763 -0.7221 41371TIP3 H280688 0.589 11.037 4.876 0.9335 1.4982 1.2205 41372TIP3 OH280689 6.293 4.596 11.895 0.4677 0.1768 -0.1177 41372TIP3 H180690 6.288 4.688 11.919 -2.0029 0.6464 -2.0102 41372TIP3 H280691 6.362 4.592 11.829 0.1450 0.8214 -0.5042 41373TIP3 OH280692 10.993 2.362 12.838 -0.0430 0.0523 -0.9143 41373TIP3 H180693 11.080 2.350 12.798 -0.1130 -1.9879 -0.5393 41373TIP3 H280694 10.940 2.400 12.768 0.8437 0.2230 -1.5194 41374TIP3 OH280695 2.097 10.980 11.428 0.1092 -0.4848 0.4084 41374TIP3 H180696 2.151 11.056 11.407 -0.0743 -0.5627 -0.3452 41374TIP3 H280697 2.126 10.912 11.367 -0.8693 -0.5113 -0.0297 41375TIP3 OH280698 11.442 6.165 11.914 0.5431 0.1865 -0.0994 41375TIP3 H180699 11.431 6.133 11.824 -0.7860 -2.2794 0.8320 41375TIP3 H280700 11.363 6.217 11.931 1.0595 1.1274 -0.4993 41376TIP3 OH280701 1.595 3.007 3.049 0.3521 -0.3160 0.2199 41376TIP3 H180702 1.539 3.060 3.106 -0.9602 -0.0407 -1.2627 41376TIP3 H280703 1.537 2.936 3.019 0.4629 0.5192 -2.1183 41377TIP3 OH280704 4.984 1.150 11.285 -0.2459 -0.3929 -0.1277 41377TIP3 H180705 4.915 1.095 11.249 1.1820 -1.7892 -0.8332 41377TIP3 H280706 4.954 1.170 11.374 -1.6891 -0.6960 -0.5215 41378TIP3 OH280707 3.515 7.754 10.963 -0.3281 -0.6209 0.2820 41378TIP3 H180708 3.465 7.807 11.025 0.2716 -0.4099 0.5830 41378TIP3 H280709 3.515 7.805 10.882 -0.3618 -0.4987 0.3599 41379TIP3 OH280710 9.255 4.765 1.677 0.6295 -0.1187 -0.2390 41379TIP3 H180711 9.300 4.700 1.732 1.3671 -0.5739 -1.3591 41379TIP3 H280712 9.270 4.848 1.722 1.0895 -0.5020 0.3328 41380TIP3 OH280713 5.122 10.175 1.457 0.5361 0.1071 0.3055 41380TIP3 H180714 5.116 10.089 1.417 1.3890 -1.0504 2.4962 41380TIP3 H280715 5.031 10.199 1.476 0.3732 -1.0516 1.0891 41381TIP3 OH280716 8.484 8.734 2.157 0.5600 0.4461 -0.0329 41381TIP3 H180717 8.409 8.789 2.181 0.8077 0.4193 0.8382 41381TIP3 H280718 8.460 8.697 2.072 -0.3045 0.6356 0.1168 41382TIP3 OH280719 0.677 6.799 3.587 -0.3907 0.3256 0.4309 41382TIP3 H180720 0.622 6.724 3.566 0.8272 0.0435 -2.0654 41382TIP3 H280721 0.665 6.859 3.513 0.8986 1.2752 0.9652 41383TIP3 OH280722 3.776 0.885 0.308 0.0679 -0.1105 -0.1209 41383TIP3 H180723 3.851 0.848 0.355 1.1131 0.9048 -0.9308 41383TIP3 H280724 3.783 0.848 0.220 0.6427 1.3141 -0.7021 41384TIP3 OH280725 7.904 3.310 9.024 0.3237 -0.2448 -0.3093 41384TIP3 H180726 7.813 3.282 9.037 0.4460 -1.1747 -1.3028 41384TIP3 H280727 7.944 3.304 9.111 -0.3987 -0.4520 0.0172 41385TIP3 OH280728 2.442 4.974 2.268 -0.1726 0.3431 -0.3817 41385TIP3 H180729 2.360 4.952 2.312 -0.6893 -0.0082 -1.4756 41385TIP3 H280730 2.489 5.031 2.330 -0.7847 -0.2702 0.6693 41386TIP3 OH280731 1.603 3.429 1.487 0.0614 -0.2144 0.1955 41386TIP3 H180732 1.693 3.441 1.460 -0.3297 0.3821 -0.9090 41386TIP3 H280733 1.576 3.346 1.448 -0.4318 0.5335 -1.1157 41387TIP3 OH280734 1.583 5.299 12.613 0.5657 0.4397 0.8609 41387TIP3 H180735 1.522 5.356 12.566 2.3775 0.2085 -2.0570 41387TIP3 H280736 1.605 5.348 12.692 -0.5529 2.1919 0.1656 41388TIP3 OH280737 7.485 8.099 12.907 0.1119 -0.0407 0.3006 41388TIP3 H180738 7.569 8.142 12.892 0.7561 -1.2424 0.3229 41388TIP3 H280739 7.508 8.014 12.944 -1.0112 -1.1895 -1.4836 41389TIP3 OH280740 3.067 11.107 11.343 -0.0664 0.1881 -0.3917 41389TIP3 H180741 3.121 11.032 11.317 0.1749 0.4760 -0.7327 41389TIP3 H280742 3.005 11.071 11.407 -0.1518 -0.3671 -0.7757 41390TIP3 OH280743 9.783 4.547 2.074 0.5956 -0.5787 -0.0882 41390TIP3 H180744 9.851 4.572 2.012 -0.4771 1.2491 -0.6193 41390TIP3 H280745 9.701 4.564 2.027 -0.2910 -3.4110 0.2465 41391TIP3 OH280746 2.006 7.398 0.038 -0.4425 0.8613 0.2148 41391TIP3 H180747 2.083 7.361 -0.005 0.4347 1.6976 1.0387 41391TIP3 H280748 1.935 7.384 -0.025 0.5243 0.7779 -0.8937 41392TIP3 OH280749 4.131 6.591 11.850 -0.3473 0.6744 0.3285 41392TIP3 H180750 4.160 6.678 11.821 -2.6893 1.4267 -0.0293 41392TIP3 H280751 4.047 6.579 11.805 -0.3877 -1.5130 0.9058 41393TIP3 OH280752 7.041 7.582 9.097 -0.0099 0.2262 0.3247 41393TIP3 H180753 7.062 7.503 9.147 -2.7999 -0.3183 0.7915 41393TIP3 H280754 7.097 7.577 9.020 0.8049 -1.5319 0.9754 41394TIP3 OH280755 8.327 1.623 12.127 -0.4230 0.1198 -0.6916 41394TIP3 H180756 8.365 1.673 12.055 2.5949 -0.5336 0.3192 41394TIP3 H280757 8.304 1.538 12.088 -0.5066 0.3834 -1.2324 41395TIP3 OH280758 3.083 6.366 0.160 0.0981 0.1459 -0.4087 41395TIP3 H180759 3.119 6.454 0.170 -0.0605 0.2774 -0.9543 41395TIP3 H280760 3.158 6.311 0.142 0.2740 0.0602 0.5157 41396TIP3 OH280761 3.117 8.307 12.839 0.0044 0.3819 0.4468 41396TIP3 H180762 3.198 8.259 12.821 0.4800 1.6363 -0.9848 41396TIP3 H280763 3.066 8.248 12.894 1.2560 -1.0582 0.1335 41397TIP3 OH280764 1.079 10.646 10.588 -0.8401 0.1259 -0.2573 41397TIP3 H180765 0.985 10.641 10.607 -0.7517 1.7354 0.7832 41397TIP3 H280766 1.096 10.739 10.575 0.3972 -0.2532 -1.7857 41398TIP3 OH280767 0.053 9.740 2.997 -0.1049 -0.0283 -0.5953 41398TIP3 H180768 0.133 9.781 2.965 0.4410 0.6608 1.4747 41398TIP3 H280769 -0.018 9.779 2.946 0.6053 1.9166 -0.1535 41399TIP3 OH280770 1.431 6.261 11.973 -0.2225 -0.2933 -0.5055 41399TIP3 H180771 1.508 6.317 11.968 -0.9069 0.6757 -0.5680 41399TIP3 H280772 1.384 6.279 11.891 -1.0015 -0.1266 -0.0327 41400TIP3 OH280773 2.615 9.566 9.032 0.1966 0.1905 0.3675 41400TIP3 H180774 2.644 9.487 8.986 -0.7257 0.2644 -0.3729 41400TIP3 H280775 2.576 9.533 9.113 -1.4224 -0.2643 -0.5458 41401TIP3 OH280776 3.153 4.431 9.693 -0.3327 -0.9647 -0.5521 41401TIP3 H180777 3.162 4.354 9.637 0.7433 -0.2904 -1.3649 41401TIP3 H280778 3.234 4.432 9.744 1.2373 1.3293 -2.8355 41402TIP3 OH280779 5.194 8.634 1.567 -0.3342 -0.7749 -0.1853 41402TIP3 H180780 5.140 8.713 1.567 -0.9887 -1.1896 1.5015 41402TIP3 H280781 5.186 8.600 1.477 1.4658 2.0078 -1.5291 41403TIP3 OH280782 9.523 5.748 3.278 -0.4514 -0.0521 -0.3056 41403TIP3 H180783 9.542 5.798 3.357 -1.4698 -0.6472 0.3393 41403TIP3 H280784 9.427 5.748 3.272 -0.3967 1.5749 -2.6034 41404TIP3 OH280785 2.995 6.251 12.380 0.2250 -0.1044 -0.1817 41404TIP3 H180786 3.083 6.256 12.343 0.2260 -1.0571 -0.3142 41404TIP3 H280787 2.971 6.159 12.375 -0.5920 0.0676 0.3043 41405TIP3 OH280788 10.217 8.365 1.572 -0.1909 0.4706 -0.0860 41405TIP3 H180789 10.296 8.375 1.625 -0.0298 0.4161 -0.3162 41405TIP3 H280790 10.194 8.272 1.580 0.0957 0.3660 -0.4867 41406TIP3 OH280791 5.996 0.397 11.330 -1.1267 -0.2745 0.2458 41406TIP3 H180792 6.092 0.404 11.336 -0.9729 -1.7996 0.1300 41406TIP3 H280793 5.982 0.337 11.256 -2.1881 0.1326 0.1051 41407TIP3 OH280794 8.857 2.790 8.817 -0.4059 0.4975 0.3361 41407TIP3 H180795 8.873 2.696 8.804 0.6816 0.6295 0.6293 41407TIP3 H280796 8.854 2.800 8.912 1.0162 0.9939 0.3377 41408TIP3 OH280797 0.213 6.563 10.067 0.2708 -0.3533 -0.1313 41408TIP3 H180798 0.180 6.584 9.979 -0.9699 0.7181 0.5474 41408TIP3 H280799 0.269 6.637 10.090 -2.7129 1.5848 1.5681 41409TIP3 OH280800 3.530 7.955 2.049 -0.0180 -0.3471 -0.1200 41409TIP3 H180801 3.594 7.884 2.043 3.7835 2.8352 -1.8509 41409TIP3 H280802 3.510 7.961 2.143 1.4862 -2.0751 0.3796 41410TIP3 OH280803 1.225 10.236 4.447 0.8965 0.1060 -0.4090 41410TIP3 H180804 1.162 10.308 4.455 -0.1640 -0.8266 -0.0993 41410TIP3 H280805 1.308 10.274 4.473 0.8758 1.8841 -2.6497 41411TIP3 OH280806 0.347 9.280 1.759 -0.0942 -0.1093 0.2344 41411TIP3 H180807 0.415 9.319 1.814 -0.4364 1.8079 -0.5837 41411TIP3 H280808 0.370 9.188 1.753 0.7521 -0.0810 2.3646 41412TIP3 OH280809 1.761 8.766 12.447 0.2201 -0.7521 -0.0684 41412TIP3 H180810 1.678 8.724 12.422 0.2782 -1.2737 0.5968 41412TIP3 H280811 1.827 8.721 12.394 0.2087 -1.0953 0.2053 41413TIP3 OH280812 6.315 10.041 12.167 0.2278 -0.2155 -0.1097 41413TIP3 H180813 6.362 10.025 12.249 1.6432 1.5681 -0.4948 41413TIP3 H280814 6.226 10.063 12.194 0.5846 0.0183 0.9294 41414TIP3 OH280815 9.036 8.542 0.656 0.1942 0.4016 -0.9150 41414TIP3 H180816 9.045 8.475 0.588 2.1288 0.0302 -0.3496 41414TIP3 H280817 8.952 8.523 0.697 0.6903 -1.7516 -0.7473 41415TIP3 OH280818 7.882 5.731 1.472 -0.4465 -0.3907 -0.0878 41415TIP3 H180819 7.954 5.794 1.467 -0.9189 0.1110 -0.9101 41415TIP3 H280820 7.879 5.704 1.563 0.2321 0.2436 0.1259 41416TIP3 OH280821 0.694 8.553 1.296 -0.2426 0.0883 -0.0711 41416TIP3 H180822 0.689 8.570 1.390 -2.7011 -0.6251 0.0116 41416TIP3 H280823 0.650 8.468 1.285 -0.0120 0.1672 -1.8716 41417TIP3 OH280824 5.903 6.242 9.055 0.5475 0.2024 1.0908 41417TIP3 H180825 5.996 6.264 9.063 0.3324 0.9148 1.8161 41417TIP3 H280826 5.858 6.316 9.095 -0.2544 -1.0398 2.6183 41418TIP3 OH280827 7.312 0.771 9.559 -0.7091 -0.0372 0.1521 41418TIP3 H180828 7.288 0.697 9.503 -0.2420 0.0625 -0.1828 41418TIP3 H280829 7.237 0.831 9.554 -0.5296 0.1309 -0.6499 41419TIP3 OH280830 1.966 11.202 0.951 -0.3215 -0.4780 0.0631 41419TIP3 H180831 2.021 11.261 0.899 -1.3324 0.5837 0.1682 41419TIP3 H280832 1.999 11.211 1.040 0.0796 -0.7231 -0.0594 41420TIP3 OH280833 7.155 8.682 3.472 -0.2191 -0.0817 0.2085 41420TIP3 H180834 7.220 8.736 3.427 0.6534 -1.4552 -0.2148 41420TIP3 H280835 7.206 8.625 3.530 -0.9427 -1.6911 -0.6658 41421TIP3 OH280836 7.196 8.069 0.099 -0.3095 -0.2347 0.1812 41421TIP3 H180837 7.263 8.026 0.046 -0.7400 -1.4205 0.5668 41421TIP3 H280838 7.119 8.073 0.043 -0.6087 -1.0179 0.5197 41422TIP3 OH280839 5.247 4.876 12.566 0.2178 0.2154 -0.0459 41422TIP3 H180840 5.181 4.931 12.525 -0.9366 -0.6698 0.5757 41422TIP3 H280841 5.201 4.796 12.590 0.3031 1.2478 4.4882 41423TIP3 OH280842 9.087 6.700 8.460 0.4951 -0.1795 -0.7820 41423TIP3 H180843 9.044 6.689 8.375 1.3151 -0.8414 -1.1301 41423TIP3 H280844 9.181 6.698 8.439 0.6979 -0.1478 0.1122 41424TIP3 OH280845 10.773 5.478 0.182 0.2387 0.6521 -0.1120 41424TIP3 H180846 10.805 5.527 0.258 0.6516 0.1745 0.0321 41424TIP3 H280847 10.683 5.507 0.171 0.3202 1.0724 0.2770 41425TIP3 OH280848 11.086 11.735 8.353 0.6070 -0.8718 0.3961 41425TIP3 H180849 11.025 11.805 8.374 -1.4903 -2.6938 0.7317 41425TIP3 H280850 11.146 11.773 8.288 -0.2797 1.2518 0.7472 41426TIP3 OH280851 6.866 5.687 0.708 -0.4060 0.4501 0.3723 41426TIP3 H180852 6.801 5.617 0.712 0.8281 -0.8465 -0.8895 41426TIP3 H280853 6.816 5.766 0.686 -1.5650 -0.4912 -0.4675 41427TIP3 OH280854 8.149 4.748 10.152 -0.2981 0.0117 0.7345 41427TIP3 H180855 8.236 4.733 10.115 -0.0282 1.7437 0.6044 41427TIP3 H280856 8.165 4.804 10.229 -1.3783 1.4177 -0.0191 41428TIP3 OH280857 5.936 11.286 0.794 0.7839 -0.0353 -0.3643 41428TIP3 H180858 5.930 11.360 0.853 -0.5756 0.5564 -1.2005 41428TIP3 H280859 5.961 11.212 0.850 -1.3848 0.2924 1.1309 41429TIP3 OH280860 6.025 5.396 9.925 0.5648 0.5366 0.0545 41429TIP3 H180861 5.941 5.408 9.970 -0.7566 -0.1557 -2.0710 41429TIP3 H280862 6.032 5.472 9.868 1.4318 0.6277 0.2785 41430TIP3 OH280863 3.743 3.497 1.744 -0.0850 -0.3568 -0.1296 41430TIP3 H180864 3.808 3.561 1.772 -0.0506 -0.4422 -0.0138 41430TIP3 H280865 3.660 3.529 1.780 0.1048 -0.9816 0.9196 41431TIP3 OH280866 7.582 1.975 11.111 0.5209 -0.1242 0.6432 41431TIP3 H180867 7.519 1.992 11.040 0.8239 -1.5795 -0.0045 41431TIP3 H280868 7.654 2.037 11.093 2.2680 -2.7320 -2.5059 41432TIP3 OH280869 0.203 5.235 9.951 -0.4735 0.2467 -0.1072 41432TIP3 H180870 0.241 5.258 10.036 -1.7169 -0.1348 0.5696 41432TIP3 H280871 0.208 5.140 9.947 1.1364 0.3470 -1.2282 41433TIP3 OH280872 10.084 7.696 11.609 -0.7516 0.0582 -0.6796 41433TIP3 H180873 10.092 7.790 11.594 -2.9628 0.3476 -0.4924 41433TIP3 H280874 10.132 7.656 11.537 1.0809 1.2983 -0.1987 41434TIP3 OH280875 4.494 3.542 12.596 0.1319 0.2304 0.2772 41434TIP3 H180876 4.507 3.519 12.688 -0.0298 0.0769 0.2619 41434TIP3 H280877 4.461 3.633 12.598 -2.9472 -0.7573 0.5751 41435TIP3 OH280878 7.525 10.077 4.022 0.0096 -0.2278 0.0384 41435TIP3 H180879 7.585 10.105 3.953 0.5053 1.5278 1.1114 41435TIP3 H280880 7.446 10.129 4.009 -0.2829 -0.6206 0.2017 41436TIP3 OH280881 10.266 9.523 4.230 -0.0719 0.3405 -0.3260 41436TIP3 H180882 10.354 9.496 4.207 -0.2261 -0.3924 -0.0654 41436TIP3 H280883 10.227 9.552 4.148 0.3060 0.3808 -0.4905 41437TIP3 OH280884 10.374 1.276 8.458 0.0017 0.2716 -0.2139 41437TIP3 H180885 10.388 1.361 8.416 0.1959 -0.4587 -1.6986 41437TIP3 H280886 10.445 1.221 8.425 0.1141 -0.3830 1.0427 41438TIP3 OH280887 9.881 2.047 1.847 -0.1861 -0.7632 0.0971 41438TIP3 H180888 9.794 2.059 1.810 0.1536 -0.4836 -0.6229 41438TIP3 H280889 9.940 2.086 1.783 0.2817 1.6354 1.8654 41439TIP3 OH280890 6.365 3.492 2.213 0.3447 -0.8919 0.1134 41439TIP3 H180891 6.343 3.407 2.253 -0.2535 -0.3499 0.9655 41439TIP3 H280892 6.331 3.485 2.124 -0.2492 -1.3233 0.3648 41440TIP3 OH280893 8.241 0.261 2.846 0.0780 -0.0063 0.0333 41440TIP3 H180894 8.322 0.222 2.879 -0.7305 -0.2217 1.9099 41440TIP3 H280895 8.216 0.324 2.914 -1.0761 0.4185 -0.7520 41441TIP3 OH280896 1.476 9.025 4.127 -0.1529 0.0149 0.2572 41441TIP3 H180897 1.429 8.942 4.135 -1.3068 0.6825 0.6008 41441TIP3 H280898 1.422 9.079 4.069 1.2729 0.0746 -1.0811 41442TIP3 OH280899 10.813 5.768 11.945 0.0681 0.0767 -0.5866 41442TIP3 H180900 10.742 5.778 12.009 -0.2243 1.5152 -1.0888 41442TIP3 H280901 10.874 5.707 11.986 -0.2926 0.6726 0.9008 41443TIP3 OH280902 9.913 4.003 2.233 -0.1643 -0.3697 0.8154 41443TIP3 H180903 9.954 4.073 2.181 -0.9660 -0.0943 0.5474 41443TIP3 H280904 9.871 4.049 2.306 -2.0433 -0.3750 -0.2020 41444TIP3 OH280905 4.394 8.590 3.404 -0.0302 -0.1942 0.6537 41444TIP3 H180906 4.344 8.599 3.485 -0.2356 1.5276 0.3677 41444TIP3 H280907 4.485 8.592 3.432 -0.1001 0.4615 0.8564 41445TIP3 OH280908 0.671 2.473 3.999 0.1908 -0.1142 -0.1363 41445TIP3 H180909 0.609 2.486 4.072 -1.7007 -0.5802 -1.5738 41445TIP3 H280910 0.722 2.554 3.997 -0.8662 0.6172 0.6623 41446TIP3 OH280911 8.135 10.056 0.287 -0.2186 0.2926 0.8734 41446TIP3 H180912 8.216 10.100 0.262 0.0998 -1.0725 -0.7298 41446TIP3 H280913 8.164 9.974 0.327 -0.7872 -0.1737 0.3530 41447TIP3 OH280914 6.868 7.970 11.310 -0.1243 -0.4528 -0.2950 41447TIP3 H180915 6.813 7.935 11.239 -0.5830 -2.0104 0.7718 41447TIP3 H280916 6.880 7.896 11.370 -0.7269 1.0740 1.8528 41448TIP3 OH280917 8.065 2.209 1.950 -0.2781 0.4259 -0.2411 41448TIP3 H180918 8.132 2.272 1.975 0.7161 -0.8038 0.3351 41448TIP3 H280919 8.064 2.211 1.854 2.7230 -1.5597 -0.4551 41449TIP3 OH280920 11.740 3.585 10.440 0.1459 0.4801 -0.2036 41449TIP3 H180921 11.826 3.550 10.416 1.1288 2.0366 0.8160 41449TIP3 H280922 11.691 3.588 10.358 0.9483 -0.6917 -0.7536 41450TIP3 OH280923 7.969 0.328 12.313 -0.0382 -0.2576 -0.2095 41450TIP3 H180924 7.940 0.378 12.390 -0.3386 -2.2075 1.0017 41450TIP3 H280925 7.916 0.363 12.241 -2.1809 -0.5988 1.0909 41451TIP3 OH280926 5.018 3.623 4.050 0.0942 0.0293 0.4005 41451TIP3 H180927 5.096 3.580 4.014 -0.2795 -1.6862 1.5331 41451TIP3 H280928 5.053 3.697 4.100 0.9870 -0.5396 0.6389 41452TIP3 OH280929 6.876 11.173 10.556 0.3259 -0.7277 -0.5525 41452TIP3 H180930 6.968 11.164 10.533 1.3256 -0.3189 2.7846 41452TIP3 H280931 6.849 11.084 10.582 0.6865 -0.3513 1.2315 41453TIP3 OH280932 4.522 11.627 1.299 -0.3851 -0.1731 0.2433 41453TIP3 H180933 4.520 11.721 1.315 2.2478 0.3101 -1.7868 41453TIP3 H280934 4.595 11.595 1.351 -2.1500 -1.4751 2.1172 41454TIP3 OH280935 6.800 5.890 2.085 0.1735 -0.9685 -0.4517 41454TIP3 H180936 6.766 5.820 2.141 0.6216 -0.3355 0.6408 41454TIP3 H280937 6.883 5.855 2.051 0.7261 -0.7431 0.6146 41455TIP3 OH280938 11.641 6.723 3.083 0.4447 0.1674 0.0431 41455TIP3 H180939 11.691 6.693 3.007 1.0765 -1.4815 1.0627 41455TIP3 H280940 11.668 6.665 3.154 -2.5447 -0.5136 0.7634 41456TIP3 OH280941 11.577 5.342 11.650 0.1974 0.0391 0.3073 41456TIP3 H180942 11.569 5.383 11.736 0.6592 -0.0745 0.4055 41456TIP3 H280943 11.670 5.321 11.642 0.0026 -0.8249 0.1824 41457TIP3 OH280944 1.880 5.562 2.719 -0.2591 0.0078 -0.0656 41457TIP3 H180945 1.883 5.502 2.644 -2.4888 0.5118 -0.6284 41457TIP3 H280946 1.843 5.509 2.790 0.7304 -0.1328 0.3580 41458TIP3 OH280947 3.705 9.023 3.420 -0.1986 0.1726 0.1844 41458TIP3 H180948 3.790 8.982 3.410 -0.8573 -1.2833 0.3607 41458TIP3 H280949 3.665 9.017 3.333 0.0088 1.2340 -0.0103 41459TIP3 OH280950 1.412 10.366 10.144 0.4077 0.0282 0.0234 41459TIP3 H180951 1.412 10.461 10.133 -0.7419 0.3758 2.5020 41459TIP3 H280952 1.365 10.350 10.226 0.7323 -2.6851 -0.2051 41460TIP3 OH280953 0.440 8.247 2.608 -0.3144 0.2743 0.1138 41460TIP3 H180954 0.367 8.186 2.618 0.0670 -0.1445 0.3757 41460TIP3 H280955 0.413 8.306 2.537 0.2541 -1.6050 -1.7613 41461TIP3 OH280956 7.971 7.618 9.204 0.0344 0.3603 0.4176 41461TIP3 H180957 7.966 7.549 9.269 0.5488 0.2631 0.3567 41461TIP3 H280958 7.884 7.619 9.163 0.9477 -2.4233 -1.8234 41462TIP3 OH280959 0.078 4.631 3.383 0.1766 1.0016 -0.1882 41462TIP3 H180960 0.030 4.662 3.460 0.9817 -0.8110 1.1226 41462TIP3 H280961 0.152 4.582 3.419 -1.0129 -2.4547 -1.9976 41463TIP3 OH280962 3.916 2.553 2.096 -0.3143 0.0503 0.4939 41463TIP3 H180963 3.962 2.492 2.039 -0.9738 0.1251 -0.1245 41463TIP3 H280964 3.912 2.508 2.181 -0.6372 -0.6939 0.0909 41464TIP3 OH280965 4.435 5.330 10.969 0.2232 -0.1714 0.1567 41464TIP3 H180966 4.471 5.303 10.884 -1.6749 1.4490 -1.2692 41464TIP3 H280967 4.428 5.425 10.963 -2.4231 -0.2238 1.0463 41465TIP3 OH280968 9.337 5.255 10.197 0.3902 -0.5885 -0.2097 41465TIP3 H180969 9.261 5.250 10.139 -1.0103 -1.0045 1.6062 41465TIP3 H280970 9.360 5.164 10.215 2.6242 -0.5559 -2.2563 41466TIP3 OH280971 9.486 11.246 1.454 -0.5466 -0.2547 0.7948 41466TIP3 H180972 9.530 11.168 1.421 -1.1042 -0.3050 0.1428 41466TIP3 H280973 9.462 11.224 1.543 -0.7816 -0.8652 0.5843 41467TIP3 OH280974 5.620 5.625 12.318 0.2353 0.1495 0.2618 41467TIP3 H180975 5.550 5.612 12.381 -0.2171 -1.6753 -0.5490 41467TIP3 H280976 5.686 5.560 12.341 0.2931 -0.1941 -0.8145 41468TIP3 OH280977 5.139 2.293 1.629 -0.0244 -0.1223 0.0898 41468TIP3 H180978 5.074 2.278 1.697 -0.5371 -0.3477 -0.4371 41468TIP3 H280979 5.103 2.364 1.576 -0.2985 -0.8707 -0.7541 41469TIP3 OH280980 3.783 3.753 2.611 -0.1687 0.3905 -0.1660 41469TIP3 H180981 3.762 3.720 2.698 1.3470 2.5390 1.1240 41469TIP3 H280982 3.784 3.849 2.621 -0.5831 0.7344 -2.7080 41470TIP3 OH280983 0.318 8.689 2.128 0.3562 -0.8723 0.3853 41470TIP3 H180984 0.300 8.765 2.183 1.0608 -0.0839 -0.4270 41470TIP3 H280985 0.251 8.625 2.151 0.0334 -0.1839 1.4201 41471TIP3 OH280986 2.167 4.364 1.158 0.1626 0.2445 0.0674 41471TIP3 H180987 2.239 4.353 1.220 0.8626 -1.3528 -0.9736 41471TIP3 H280988 2.203 4.418 1.089 0.4756 -0.7497 -0.5705 41472TIP3 OH280989 8.347 0.248 10.142 0.3325 0.0060 0.4401 41472TIP3 H180990 8.318 0.204 10.062 2.2581 -2.0450 0.7596 41472TIP3 H280991 8.358 0.339 10.116 -1.4364 -0.1331 -0.9507 41473TIP3 OH280992 10.761 4.952 8.907 0.1466 0.3946 -0.2705 41473TIP3 H180993 10.808 4.971 8.825 -0.6556 2.4888 -0.3216 41473TIP3 H280994 10.668 4.962 8.883 -0.0689 1.9578 1.0471 41474TIP3 OH280995 10.986 11.399 1.696 -0.0568 0.4625 -0.3325 41474TIP3 H180996 10.958 11.310 1.716 1.4181 0.1048 0.2369 41474TIP3 H280997 10.961 11.412 1.604 1.0727 -1.1065 -0.9068 41475TIP3 OH280998 7.501 0.505 8.386 -0.3479 -0.3403 0.5256 41475TIP3 H180999 7.504 0.591 8.345 1.0671 0.1959 1.6779 41475TIP3 H281000 7.589 0.470 8.374 -0.1580 -0.5356 2.3150 41476TIP3 OH281001 2.139 5.622 4.787 -0.3102 0.1889 0.0126 41476TIP3 H181002 2.159 5.529 4.779 -0.4148 0.2555 -1.2311 41476TIP3 H281003 2.048 5.624 4.817 -0.9942 -0.1438 -1.9022 41477TIP3 OH281004 10.512 3.365 0.567 -0.0651 -0.2717 -0.3154 41477TIP3 H181005 10.492 3.442 0.514 -0.2943 0.2246 0.4759 41477TIP3 H281006 10.608 3.359 0.565 0.0083 0.5313 0.2911 41478TIP3 OH281007 10.953 0.883 8.540 0.0292 -0.2201 0.3297 41478TIP3 H181008 10.999 0.917 8.464 0.6121 -0.4313 0.5819 41478TIP3 H281009 10.862 0.877 8.513 0.0122 0.9576 0.0775 41479TIP3 OH281010 11.929 2.309 11.118 0.0227 0.2348 0.1483 41479TIP3 H181011 11.983 2.347 11.187 0.2233 -1.1368 0.7916 41479TIP3 H281012 11.839 2.329 11.144 0.1314 0.4401 0.3713 41480TIP3 OH281013 2.432 4.771 4.430 0.4219 0.1774 0.1459 41480TIP3 H181014 2.456 4.748 4.520 2.3031 0.0819 -0.3505 41480TIP3 H281015 2.390 4.692 4.396 -2.0505 0.8005 1.4583 41481TIP3 OH281016 7.902 5.939 0.067 -1.0356 -0.1649 0.0304 41481TIP3 H181017 7.971 5.873 0.065 -2.4337 -1.6904 -1.5821 41481TIP3 H281018 7.944 6.017 0.102 1.0741 -1.4666 0.5802 41482TIP3 OH281019 2.033 1.160 3.068 0.5171 0.4902 0.2256 41482TIP3 H181020 2.095 1.087 3.071 0.6636 0.3895 -2.6582 41482TIP3 H281021 1.971 1.136 3.000 -0.3781 2.3620 0.3218 41483TIP3 OH281022 7.476 7.482 8.911 0.0718 0.2577 -0.1573 41483TIP3 H181023 7.538 7.525 8.971 1.3498 -0.9128 -0.5790 41483TIP3 H281024 7.481 7.536 8.832 2.5901 -1.2056 -1.1202 41484TIP3 OH281025 8.414 2.257 4.449 -0.0415 0.6481 -0.1972 41484TIP3 H181026 8.393 2.169 4.419 -0.6060 0.0772 1.7473 41484TIP3 H281027 8.330 2.302 4.454 0.2041 1.1980 -0.8151 41485TIP3 OH281028 0.403 1.913 12.539 -0.4554 -0.0729 -0.0906 41485TIP3 H181029 0.333 1.977 12.546 0.2059 0.6800 -0.1428 41485TIP3 H281030 0.483 1.964 12.551 0.0654 -0.9940 0.5031 41486TIP3 OH281031 3.950 10.092 2.259 -0.5411 -1.3185 0.2000 41486TIP3 H181032 3.876 10.152 2.251 -0.4152 -1.2584 -0.6016 41486TIP3 H281033 3.936 10.047 2.342 -1.2069 -0.9463 0.2944 41487TIP3 OH281034 3.240 4.544 11.340 0.7462 0.2181 -0.0737 41487TIP3 H181035 3.189 4.623 11.322 0.6774 0.1168 -0.3143 41487TIP3 H281036 3.175 4.475 11.354 0.7854 0.3364 0.7734 41488TIP3 OH281037 9.691 10.530 9.112 0.0620 0.4005 0.1455 41488TIP3 H181038 9.770 10.480 9.132 0.2832 0.6945 0.0100 41488TIP3 H281039 9.670 10.507 9.021 0.1193 0.4934 0.1086 41489TIP3 OH281040 5.982 11.874 11.072 0.1187 -0.7103 -0.0012 41489TIP3 H181041 6.041 11.877 11.147 -0.5592 -1.5867 0.5850 41489TIP3 H281042 5.905 11.826 11.103 -1.0091 0.5640 -0.6698 41490TIP3 OH281043 2.847 11.440 1.569 -0.0135 -0.1775 0.1313 41490TIP3 H181044 2.919 11.378 1.580 0.3071 0.2442 0.4588 41490TIP3 H281045 2.889 11.522 1.544 -0.5107 -0.3297 -1.3060 41491TIP3 OH281046 5.317 6.383 9.328 0.1558 0.3331 0.2915 41491TIP3 H181047 5.321 6.385 9.424 0.9412 0.0992 0.2704 41491TIP3 H281048 5.224 6.397 9.308 -0.4164 -1.8177 1.1369 41492TIP3 OH281049 5.705 6.687 12.733 0.4272 -0.1797 -0.3102 41492TIP3 H181050 5.776 6.622 12.733 -1.1655 -2.0202 -1.7687 41492TIP3 H281051 5.702 6.719 12.642 0.8879 1.6896 0.2755 41493TIP3 OH281052 9.586 4.016 1.790 -0.6776 0.1909 -0.1466 41493TIP3 H181053 9.604 4.110 1.788 -2.1820 0.5367 0.9202 41493TIP3 H281054 9.585 3.994 1.883 -0.3693 -0.8849 -0.3820 41494TIP3 OH281055 9.507 2.065 10.878 0.0502 0.0666 0.7007 41494TIP3 H181056 9.500 2.153 10.914 1.1194 0.7768 -0.7270 41494TIP3 H281057 9.527 2.009 10.953 -1.3299 0.8984 1.7319 41495TIP3 OH281058 9.327 9.891 2.431 0.1282 0.0983 1.1212 41495TIP3 H181059 9.235 9.916 2.443 -0.3248 -1.6142 1.4873 41495TIP3 H281060 9.337 9.884 2.336 -0.0774 0.4053 1.0735 41496TIP3 OH281061 4.543 8.144 1.388 0.0308 -0.4792 -0.0266 41496TIP3 H181062 4.626 8.147 1.435 1.2777 0.3923 -2.1173 41496TIP3 H281063 4.499 8.226 1.412 1.4868 0.8728 -1.6621 41497TIP3 OH281064 2.029 6.369 9.839 0.1420 -0.2369 0.0718 41497TIP3 H181065 2.028 6.440 9.903 -0.9966 -0.3080 0.1577 41497TIP3 H281066 1.991 6.294 9.886 -0.9768 -0.2150 -0.7542 41498TIP3 OH281067 0.203 9.249 1.494 0.1914 0.0261 0.1105 41498TIP3 H181068 0.235 9.332 1.528 -0.1841 -0.0285 0.6175 41498TIP3 H281069 0.281 9.201 1.469 0.3956 0.6515 -0.4709 41499TIP3 OH281070 2.237 3.488 9.286 -0.1386 0.1140 0.0507 41499TIP3 H181071 2.283 3.570 9.305 0.2608 -0.2654 0.7498 41499TIP3 H281072 2.302 3.434 9.241 -0.3408 0.1023 -0.2316 41500TIP3 OH281073 5.344 6.170 1.312 -0.2460 -0.4346 -0.3713 41500TIP3 H181074 5.361 6.076 1.317 -0.9111 -0.4837 2.3859 41500TIP3 H281075 5.430 6.211 1.319 0.2597 -0.7637 -3.4042 41501TIP3 OH281076 3.389 3.875 2.563 -0.3939 -0.4488 0.3245 41501TIP3 H181077 3.467 3.830 2.529 0.2283 -0.6653 1.9664 41501TIP3 H281078 3.379 3.951 2.506 1.3719 -0.0975 0.4097 41502TIP3 OH281079 10.392 11.336 3.071 -0.0878 0.0775 -0.2593 41502TIP3 H181080 10.434 11.390 3.004 -0.5202 -0.1719 -0.7362 41502TIP3 H281081 10.340 11.399 3.122 -1.6743 -0.0283 -1.6440 41503TIP3 OH281082 1.756 5.475 1.739 -0.1545 0.1012 -0.2236 41503TIP3 H181083 1.830 5.419 1.715 1.3783 1.3473 1.3184 41503TIP3 H281084 1.679 5.427 1.709 1.2019 -1.7102 -1.0259 41504TIP3 OH281085 6.047 1.093 2.881 0.2324 -0.7179 -0.0793 41504TIP3 H181086 6.119 1.131 2.931 0.2998 -0.9364 -0.0050 41504TIP3 H281087 6.009 1.027 2.940 0.0344 -0.6724 -0.1542 41505TIP3 OH281088 5.399 7.622 9.268 -0.8253 0.5232 0.3882 41505TIP3 H181089 5.402 7.716 9.288 0.1320 0.6907 -0.4818 41505TIP3 H281090 5.378 7.581 9.352 2.4923 1.2271 1.7216 41506TIP3 OH281091 6.038 5.283 11.828 -0.1419 0.7399 0.1431 41506TIP3 H181092 5.984 5.337 11.770 -1.1373 0.5769 0.8950 41506TIP3 H281093 6.127 5.300 11.800 -0.4585 2.5184 0.1449 41507TIP3 OH281094 0.731 6.786 11.807 0.0354 -0.3784 0.3416 41507TIP3 H181095 0.698 6.859 11.754 0.4500 0.1813 0.8501 41507TIP3 H281096 0.744 6.823 11.894 -1.2697 -1.4498 1.0255 41508TIP3 OH281097 9.820 1.619 12.100 -0.0152 -0.0940 -0.5171 41508TIP3 H181098 9.732 1.619 12.136 -0.3360 -0.7264 -1.2678 41508TIP3 H281099 9.807 1.635 12.006 0.8001 1.6968 -0.3722 41509TIP3 OH281100 8.815 2.956 3.343 0.3214 0.2282 -0.0328 41509TIP3 H181101 8.739 2.907 3.377 0.6348 -0.9571 -0.9755 41509TIP3 H281102 8.778 3.013 3.275 0.1159 0.5274 0.3224 41510TIP3 OH281103 6.000 4.578 1.180 0.5764 0.3474 0.1323 41510TIP3 H181104 6.000 4.534 1.265 0.4165 0.4150 0.1661 41510TIP3 H281105 5.908 4.581 1.154 0.7439 -0.9862 -0.7209 41511TIP3 OH281106 9.272 1.813 10.595 0.1262 -0.2692 -0.2567 41511TIP3 H181107 9.246 1.792 10.505 0.8951 -1.1108 -0.2901 41511TIP3 H281108 9.218 1.755 10.649 -0.0519 -0.0394 -0.1845 41512TIP3 OH281109 1.821 0.730 1.027 -0.1047 0.3958 0.1662 41512TIP3 H181110 1.798 0.800 1.089 -0.8966 1.0395 -0.8134 41512TIP3 H281111 1.763 0.745 0.952 -0.3758 -1.3858 -0.0352 41513TIP3 OH281112 8.548 4.525 8.902 0.2532 0.1616 -0.1088 41513TIP3 H181113 8.591 4.488 8.824 1.1048 -2.0212 1.2970 41513TIP3 H281114 8.459 4.545 8.873 1.1260 1.5151 -2.1835 41514TIP3 OH281115 4.473 3.803 12.800 0.5287 1.2039 -0.3442 41514TIP3 H181116 4.433 3.742 12.863 -1.0829 1.7833 -0.7665 41514TIP3 H281117 4.567 3.787 12.808 0.1856 -1.2492 -0.3303 41515TIP3 OH281118 4.238 11.162 2.194 -0.2056 -1.1749 0.0151 41515TIP3 H181119 4.210 11.155 2.103 0.4212 -1.1815 -0.1815 41515TIP3 H281120 4.215 11.077 2.233 0.4430 -1.5633 -0.4071 41516TIP3 OH281121 5.969 2.907 8.611 0.1629 -0.2732 0.6400 41516TIP3 H181122 5.893 2.862 8.650 -2.6354 1.3958 -2.4017 41516TIP3 H281123 5.963 2.996 8.644 1.5993 -0.4028 1.3024 41517TIP3 OH281124 0.238 5.760 11.863 -0.0657 -0.0624 -0.4904 41517TIP3 H181125 0.179 5.771 11.788 -1.3938 -1.0812 0.3545 41517TIP3 H281126 0.183 5.722 11.931 0.2731 3.4325 2.0426 41518TIP3 OH281127 5.189 3.393 0.959 -0.3206 0.9076 -0.2145 41518TIP3 H181128 5.213 3.483 0.982 1.1997 0.1449 1.4180 41518TIP3 H281129 5.266 3.341 0.982 -1.8325 -1.0629 0.6506 41519TIP3 OH281130 0.648 5.846 9.803 0.5927 0.0355 0.0599 41519TIP3 H181131 0.679 5.846 9.893 -0.2600 0.4282 0.3569 41519TIP3 H281132 0.572 5.788 9.803 -0.0884 0.9139 -0.1618 41520TIP3 OH281133 8.357 8.331 10.842 0.0342 -0.1566 -0.3635 41520TIP3 H181134 8.332 8.342 10.933 -0.6532 -0.2332 -0.5423 41520TIP3 H281135 8.347 8.237 10.825 0.2984 -0.1666 -0.4826 41521TIP3 OH281136 1.132 6.293 0.680 -0.3241 0.6957 0.1233 41521TIP3 H181137 1.099 6.235 0.749 -0.1509 0.6080 0.1321 41521TIP3 H281138 1.159 6.234 0.610 1.0725 0.6832 0.6475 41522TIP3 OH281139 7.349 2.864 2.732 0.2849 0.3269 0.1194 41522TIP3 H181140 7.295 2.792 2.762 -1.6103 0.6218 -2.2498 41522TIP3 H281141 7.289 2.920 2.682 2.4905 1.4081 -1.5010 41523TIP3 OH281142 5.292 2.218 2.591 -0.1293 0.3615 -0.5657 41523TIP3 H181143 5.352 2.144 2.600 -1.3360 -0.5059 0.7399 41523TIP3 H281144 5.314 2.277 2.662 -2.3884 -1.1832 1.5909 41524TIP3 OH281145 5.714 11.254 11.311 0.2529 0.1324 0.1489 41524TIP3 H181146 5.766 11.190 11.263 1.8465 2.3440 -1.2505 41524TIP3 H281147 5.774 11.288 11.378 -1.0850 -0.9238 1.9767 41525TIP3 OH281148 5.375 4.210 12.412 -0.2243 0.6170 -0.1951 41525TIP3 H181149 5.325 4.292 12.406 0.8122 1.4864 1.8822 41525TIP3 H281150 5.461 4.231 12.374 -0.5197 -0.0684 -1.2861 41526TIP3 OH281151 5.036 3.914 3.719 0.6845 -0.0799 0.2991 41526TIP3 H181152 5.088 3.841 3.685 1.5747 0.3320 0.7501 41526TIP3 H281153 5.094 3.989 3.713 1.2924 -0.1393 3.6076 41527TIP3 OH281154 2.858 0.468 2.604 -0.4460 -0.3738 0.4705 41527TIP3 H181155 2.945 0.478 2.565 -0.8081 0.6092 -0.1299 41527TIP3 H281156 2.873 0.470 2.698 0.1735 -0.0368 0.3696 41528TIP3 OH281157 5.247 6.119 0.719 1.2053 0.3363 -0.5132 41528TIP3 H181158 5.225 6.200 0.674 1.3818 1.1861 0.8688 41528TIP3 H281159 5.248 6.052 0.650 -0.0993 1.2813 -1.4883 41529TIP3 OH281160 11.440 1.852 10.903 0.2463 0.0031 -0.3700 41529TIP3 H181161 11.389 1.848 10.985 -1.5576 1.1840 -1.3573 41529TIP3 H281162 11.435 1.944 10.877 3.9738 0.4612 0.0439 41530TIP3 OH281163 2.659 4.053 11.427 -0.2434 0.0965 0.1593 41530TIP3 H181164 2.713 4.052 11.348 0.1489 -0.8817 0.4237 41530TIP3 H281165 2.600 4.127 11.415 2.4333 2.5295 0.7101 41531TIP3 OH281166 6.053 9.096 0.219 -0.1307 0.1700 -0.0896 41531TIP3 H181167 6.063 9.000 0.224 -1.3131 0.0346 -0.0742 41531TIP3 H281168 6.055 9.125 0.310 0.4992 0.1991 -0.1075 41532TIP3 OH281169 6.303 8.142 4.044 -0.2038 0.0025 -0.6105 41532TIP3 H181170 6.233 8.083 4.014 0.9587 -0.8465 -1.7559 41532TIP3 H281171 6.363 8.148 3.969 2.6859 -1.9584 1.3731 41533TIP3 OH281172 11.779 1.541 0.601 0.0507 -0.1874 0.0105 41533TIP3 H181173 11.864 1.499 0.588 -0.3298 -1.1906 0.6070 41533TIP3 H281174 11.727 1.514 0.525 0.0909 -0.0213 -0.0770 41534TIP3 OH281175 3.745 5.862 11.552 0.1013 -0.1926 -0.4420 41534TIP3 H181176 3.770 5.774 11.522 -0.3619 -0.2434 -0.6964 41534TIP3 H281177 3.744 5.915 11.473 -1.6500 -0.4501 -0.6348 41535TIP3 OH281178 10.384 5.829 2.213 0.0062 0.0585 0.4885 41535TIP3 H181179 10.361 5.919 2.191 -1.3184 -0.3006 0.3104 41535TIP3 H281180 10.478 5.824 2.198 -0.1726 0.9304 -1.2471 41536TIP3 OH281181 2.521 5.394 1.528 -0.5306 -0.9817 0.7460 41536TIP3 H181182 2.613 5.418 1.540 -1.0891 1.4337 0.6686 41536TIP3 H281183 2.480 5.473 1.495 -2.4276 -2.3919 -0.4635 41537TIP3 OH281184 8.496 6.781 8.957 -0.4681 -0.5103 -0.0538 41537TIP3 H181185 8.577 6.734 8.940 -0.5176 -0.3339 -0.8098 41537TIP3 H281186 8.510 6.822 9.042 0.2674 -0.4206 -0.2082 41538TIP3 OH281187 7.092 11.308 10.078 0.5755 0.1724 -0.1894 41538TIP3 H181188 7.046 11.346 10.003 -0.2337 -0.6465 -0.1236 41538TIP3 H281189 7.023 11.266 10.129 1.2309 0.0574 0.6110 41539TIP3 OH281190 11.645 1.549 2.049 0.3643 -0.1268 0.5988 41539TIP3 H181191 11.592 1.557 2.128 -0.4401 -0.7132 0.1299 41539TIP3 H281192 11.735 1.568 2.078 0.2079 -1.1029 1.8109 41540TIP3 OH281193 6.752 2.775 1.333 -0.1016 -0.0568 0.3953 41540TIP3 H181194 6.832 2.818 1.363 0.1722 0.5420 -1.1123 41540TIP3 H281195 6.774 2.742 1.246 -1.1944 -0.7821 0.3767 41541TIP3 OH281196 7.310 9.576 2.033 -0.2440 0.3609 -0.1833 41541TIP3 H181197 7.401 9.549 2.041 -0.4929 -0.1749 1.1113 41541TIP3 H281198 7.313 9.672 2.035 0.2691 0.3400 0.1346 41542TIP3 OH281199 1.535 8.503 11.439 -0.0238 -0.0090 -0.0204 41542TIP3 H181200 1.618 8.516 11.394 0.0897 -0.2912 0.1055 41542TIP3 H281201 1.552 8.529 11.530 0.2446 -1.1367 0.2660 41543TIP3 OH281202 1.326 4.111 2.995 0.1013 -0.1140 -0.0286 41543TIP3 H181203 1.378 4.046 2.946 1.1334 -0.1947 1.1248 41543TIP3 H281204 1.359 4.195 2.966 -1.3282 -0.0494 -1.6238 41544TIP3 OH281205 10.837 2.925 2.886 0.0430 0.4208 0.2735 41544TIP3 H181206 10.868 2.912 2.976 -2.4604 1.4106 1.3566 41544TIP3 H281207 10.896 2.992 2.850 1.5816 -0.5678 0.8423 41545TIP3 OH281208 3.099 7.605 4.273 0.2257 0.1335 0.3109 41545TIP3 H181209 3.075 7.676 4.332 0.9631 0.2452 0.4878 41545TIP3 H281210 3.195 7.604 4.274 0.2259 -0.8575 0.3043 41546TIP3 OH281211 8.373 1.499 3.799 0.3293 0.0473 0.3520 41546TIP3 H181212 8.435 1.563 3.835 0.7897 -0.6654 0.8528 41546TIP3 H281213 8.409 1.478 3.713 -1.2250 2.3922 -0.9964 41547TIP3 OH281214 10.312 1.626 3.754 -0.1400 0.2340 0.3990 41547TIP3 H181215 10.331 1.558 3.819 0.0945 -0.9929 -0.9049 41547TIP3 H281216 10.393 1.677 3.749 -0.3240 0.6362 1.4109 41548TIP3 OH281217 0.717 2.030 1.937 -0.5710 -0.6371 -0.1292 41548TIP3 H181218 0.807 2.004 1.915 -0.6293 -0.5345 -0.5049 41548TIP3 H281219 0.684 2.071 1.856 -0.8723 -0.4560 0.0843 41549TIP3 OH281220 1.572 3.754 2.658 -0.0458 0.2965 0.2391 41549TIP3 H181221 1.646 3.746 2.598 -0.4984 1.0952 -0.4529 41549TIP3 H281222 1.535 3.666 2.662 0.1167 0.1857 -0.5064 41550TIP3 OH281223 2.365 8.102 1.003 0.0195 0.5234 -0.0062 41550TIP3 H181224 2.278 8.061 0.994 0.5714 -0.7480 0.2746 41550TIP3 H281225 2.400 8.102 0.914 0.3717 -0.4456 0.1235 41551TIP3 OH281226 9.162 9.371 10.749 -0.0301 0.3588 -0.6331 41551TIP3 H181227 9.166 9.464 10.773 2.8680 -0.2217 1.6090 41551TIP3 H281228 9.136 9.327 10.830 1.1290 -0.9623 -0.9435 41552TIP3 OH281229 1.278 0.940 4.568 -0.3896 -0.1905 0.2357 41552TIP3 H181230 1.216 0.899 4.508 -0.9800 -0.1648 0.8146 41552TIP3 H281231 1.363 0.926 4.528 -0.8222 0.4389 -0.9750 41553TIP3 OH281232 5.282 3.053 3.617 -0.1976 -0.3817 0.3971 41553TIP3 H181233 5.301 3.103 3.538 -1.0385 -0.0489 0.3887 41553TIP3 H281234 5.215 2.990 3.591 0.3517 -1.0507 0.5770 41554TIP3 OH281235 7.831 2.321 3.190 -0.3373 0.1450 -0.0159 41554TIP3 H181236 7.905 2.315 3.250 -1.8731 -0.8178 1.8644 41554TIP3 H281237 7.782 2.398 3.219 0.6992 1.7680 -2.2657 41555TIP3 OH281238 5.063 9.907 0.285 0.0403 -0.2936 -0.1281 41555TIP3 H181239 5.106 9.872 0.363 -0.3519 -0.3575 0.0629 41555TIP3 H281240 5.130 9.903 0.217 1.2886 2.3312 0.8312 41556TIP3 OH281241 0.738 3.888 10.196 0.2530 0.6622 -0.5057 41556TIP3 H181242 0.794 3.889 10.119 -1.7970 1.0898 -2.0640 41556TIP3 H281243 0.673 3.821 10.179 -0.2043 0.7003 0.9069 41557TIP3 OH281244 8.138 11.465 0.283 0.4565 0.4094 0.3183 41557TIP3 H181245 8.135 11.545 0.230 0.4658 0.8373 0.9440 41557TIP3 H281246 8.047 11.449 0.308 0.5701 0.8275 1.0512 41558TIP3 OH281247 2.839 9.444 2.197 0.0892 0.4906 -0.2208 41558TIP3 H181248 2.828 9.368 2.254 -0.2745 1.3358 0.8731 41558TIP3 H281249 2.808 9.518 2.250 -0.1011 1.3220 -1.4609 41559TIP3 OH281250 4.980 7.046 11.525 -0.5040 0.4101 -0.2036 41559TIP3 H181251 5.006 7.115 11.464 -0.4624 -0.2740 -0.9660 41559TIP3 H281252 5.040 6.974 11.507 -0.5712 0.1505 0.5661 41560TIP3 OH281253 8.312 2.818 12.049 0.1754 0.4533 -0.0141 41560TIP3 H181254 8.265 2.800 12.131 -0.0014 0.9446 -0.0040 41560TIP3 H281255 8.287 2.908 12.026 1.0313 0.6887 -0.0638 41561TIP3 OH281256 5.039 10.600 11.729 -0.2363 -0.0934 -0.1886 41561TIP3 H181257 5.084 10.685 11.729 0.4830 -0.4691 0.0852 41561TIP3 H281258 4.946 10.623 11.732 -0.0346 0.6961 1.4250 41562TIP3 OH281259 7.030 1.968 12.677 0.3461 0.3413 -0.3038 41562TIP3 H181260 7.035 1.957 12.582 -0.1749 -1.4991 -0.1648 41562TIP3 H281261 7.018 1.879 12.711 0.7207 0.9277 1.5078 41563TIP3 OH281262 2.800 0.957 0.944 0.5565 0.2911 -0.4511 41563TIP3 H181263 2.757 0.875 0.967 1.0655 0.0427 -0.3761 41563TIP3 H281264 2.843 0.985 1.025 0.3996 0.6208 -0.4813 41564TIP3 OH281265 11.593 7.526 11.985 0.2631 -0.2286 0.1671 41564TIP3 H181266 11.516 7.469 11.983 0.9262 -1.1132 -0.4347 41564TIP3 H281267 11.579 7.582 12.062 -0.8835 -0.5052 0.1754 41565TIP3 OH281268 6.042 11.095 10.985 0.5974 -0.2989 -0.2810 41565TIP3 H181269 6.025 11.188 10.970 -0.2289 -0.5142 -0.7067 41565TIP3 H281270 6.009 11.052 10.906 0.3189 -1.0234 0.2253 41566TIP3 OH281271 10.137 10.403 0.102 -0.5374 -0.5680 0.3357 41566TIP3 H181272 10.048 10.383 0.130 -0.6856 -0.1453 0.1781 41566TIP3 H281273 10.133 10.495 0.073 -0.0035 -0.4770 0.5363 41567TIP3 OH281274 0.303 11.434 1.887 0.5630 -0.3033 0.1677 41567TIP3 H181275 0.305 11.427 1.791 0.8007 -0.3781 0.1778 41567TIP3 H281276 0.390 11.406 1.915 1.3661 2.0794 0.2568 41568TIP3 OH281277 6.189 7.190 8.952 0.6525 0.4179 -0.1238 41568TIP3 H181278 6.100 7.213 8.926 0.9189 0.8628 -0.6631 41568TIP3 H281279 6.214 7.258 9.013 0.9057 0.7351 -0.5786 41569TIP3 OH281280 11.441 6.966 1.776 0.0669 0.0240 0.3084 41569TIP3 H181281 11.450 7.027 1.703 3.0503 -1.5853 -0.8421 41569TIP3 H281282 11.444 7.021 1.854 -0.6201 1.5675 -0.7169 41570TIP3 OH281283 0.579 10.502 4.319 0.4392 -0.5608 -0.4069 41570TIP3 H181284 0.607 10.418 4.282 0.8303 -0.6517 0.0831 41570TIP3 H281285 0.567 10.484 4.412 -1.2838 -0.5328 -0.5872 41571TIP3 OH281286 10.312 1.845 0.957 0.0781 0.2347 -0.5756 41571TIP3 H181287 10.267 1.912 1.008 0.3409 1.2779 -1.6461 41571TIP3 H281288 10.404 1.854 0.983 0.2226 0.8159 -1.2504 41572TIP3 OH281289 4.413 0.903 10.919 0.1075 0.0277 0.1318 41572TIP3 H181290 4.400 0.998 10.906 -0.9172 -0.3287 -1.9412 41572TIP3 H281291 4.486 0.881 10.862 -2.5891 -1.1144 -3.2060 41573TIP3 OH281292 4.423 1.510 1.743 -0.4334 -0.4888 -0.2605 41573TIP3 H181293 4.388 1.542 1.660 0.7944 1.2014 -0.1841 41573TIP3 H281294 4.495 1.452 1.718 0.2353 0.3858 -0.3911 41574TIP3 OH281295 4.191 10.629 3.241 -0.4000 -0.1743 -0.8749 41574TIP3 H181296 4.233 10.546 3.222 -0.2445 -0.4861 0.6901 41574TIP3 H281297 4.098 10.608 3.251 -0.5403 0.0526 -1.6355 41575TIP3 OH281298 4.561 4.559 4.138 -0.1876 0.1956 0.5249 41575TIP3 H181299 4.467 4.541 4.146 0.3418 -3.3291 0.4676 41575TIP3 H281300 4.578 4.626 4.204 -2.5783 0.2194 1.2130 41576TIP3 OH281301 0.235 4.590 12.392 0.2997 -0.1257 -0.2892 41576TIP3 H181302 0.192 4.563 12.311 -1.0086 -2.0398 0.9659 41576TIP3 H281303 0.197 4.676 12.412 1.0513 0.6412 -1.9163 41577TIP3 OH281304 8.064 5.080 12.297 0.4304 0.3102 0.1600 41577TIP3 H181305 8.018 5.005 12.259 -1.4156 1.1170 0.6782 41577TIP3 H281306 8.115 5.116 12.224 -1.5264 0.6908 -1.1087 41578TIP3 OH281307 9.010 9.215 0.643 -0.5283 -0.4758 0.0878 41578TIP3 H181308 9.037 9.185 0.730 -0.0545 0.7801 0.3996 41578TIP3 H281309 9.044 9.304 0.637 -1.5656 -0.1211 -0.9334 41579TIP3 OH281310 8.460 7.077 4.622 -0.2145 -0.2832 0.5796 41579TIP3 H181311 8.443 7.132 4.699 -0.0245 -0.9605 1.1071 41579TIP3 H281312 8.376 7.036 4.603 -0.3153 0.0525 0.2851 41580TIP3 OH281313 8.512 7.231 9.362 -0.7372 -0.2656 -0.3139 41580TIP3 H181314 8.499 7.326 9.357 -0.3250 -0.1534 0.5987 41580TIP3 H281315 8.607 7.220 9.366 -0.8116 -0.6735 0.4287 41581TIP3 OH281316 10.798 5.131 1.653 -0.0525 0.2972 0.1232 41581TIP3 H181317 10.706 5.110 1.638 -0.4217 0.1504 2.2854 41581TIP3 H281318 10.817 5.095 1.740 2.4088 -0.8043 -0.7770 41582TIP3 OH281319 3.169 9.636 11.935 0.2600 0.6415 -0.2627 41582TIP3 H181320 3.146 9.577 11.863 -0.7909 1.1241 -0.3523 41582TIP3 H281321 3.263 9.623 11.948 0.2104 -0.4388 -0.8219 41583TIP3 OH281322 2.886 7.922 11.758 -0.4047 -0.1733 0.1324 41583TIP3 H181323 2.823 7.989 11.784 -0.4937 0.2767 -1.1723 41583TIP3 H281324 2.835 7.859 11.706 -0.6942 -2.2119 2.6933 41584TIP3 OH281325 4.711 5.490 10.884 -0.2947 -0.5455 0.1029 41584TIP3 H181326 4.759 5.422 10.836 -2.5009 -1.8659 -0.3390 41584TIP3 H281327 4.682 5.551 10.816 0.0443 -0.1757 0.2811 41585TIP3 OH281328 5.702 5.446 0.056 -0.1038 -0.4973 0.5705 41585TIP3 H181329 5.676 5.357 0.034 -0.6200 -0.4362 0.9096 41585TIP3 H281330 5.788 5.437 0.096 -0.8220 -1.0352 2.0700 41586TIP3 OH281331 7.819 7.948 9.446 -0.1989 0.1106 0.1146 41586TIP3 H181332 7.906 7.984 9.461 0.5652 -1.6832 0.2222 41586TIP3 H281333 7.799 7.970 9.355 -0.0861 1.4167 0.3937 41587TIP3 OH281334 9.196 2.295 10.859 -0.1839 0.6256 0.6768 41587TIP3 H181335 9.157 2.356 10.797 0.4432 0.4717 0.1184 41587TIP3 H281336 9.193 2.210 10.814 1.5956 0.7596 0.2382 41588TIP3 OH281337 0.567 6.790 4.172 0.0506 0.4287 0.1256 41588TIP3 H181338 0.544 6.708 4.215 0.7098 1.2345 2.1504 41588TIP3 H281339 0.568 6.769 4.078 0.1814 -1.8453 0.5794 41589TIP3 OH281340 1.111 1.723 1.112 -0.3201 -1.0988 -0.8026 41589TIP3 H181341 1.190 1.675 1.086 0.1168 -0.4214 -0.7478 41589TIP3 H281342 1.143 1.793 1.169 -0.8723 -0.3727 -1.3660 41590TIP3 OH281343 3.888 8.376 3.487 -0.1049 0.0913 -0.0140 41590TIP3 H181344 3.947 8.359 3.560 0.2889 -1.0355 -0.5689 41590TIP3 H281345 3.805 8.334 3.512 0.2269 -0.8718 -0.4713 41591TIP3 OH281346 11.564 2.143 3.951 0.1729 -0.2160 -0.3493 41591TIP3 H181347 11.475 2.172 3.974 -0.5732 -0.9006 -2.1685 41591TIP3 H281348 11.593 2.208 3.886 1.7414 1.0066 1.4889 41592TIP3 OH281349 10.042 8.488 11.776 0.2340 0.5105 0.1502 41592TIP3 H181350 10.055 8.474 11.683 -0.4805 -0.3316 0.1666 41592TIP3 H281351 9.978 8.559 11.781 -0.3040 0.0420 -0.0171 41593TIP3 OH281352 11.317 5.720 10.573 -0.1188 0.0234 -0.1775 41593TIP3 H181353 11.392 5.662 10.562 0.0061 0.4638 -1.8159 41593TIP3 H281354 11.353 5.800 10.612 0.0617 -0.1955 0.1052 41594TIP3 OH281355 7.506 11.479 9.167 -0.5312 0.5823 -0.9156 41594TIP3 H181356 7.477 11.410 9.226 1.0639 0.5052 -0.1693 41594TIP3 H281357 7.530 11.552 9.224 -2.7281 2.0237 -1.7194 41595TIP3 OH281358 4.774 6.849 0.456 -0.2673 -0.2353 -0.5009 41595TIP3 H181359 4.859 6.806 0.465 -0.6591 -0.9344 -0.0102 41595TIP3 H281360 4.724 6.820 0.533 -1.6389 -1.4879 -1.7783 41596TIP3 OH281361 7.143 1.397 9.542 0.6014 -0.2636 0.5574 41596TIP3 H181362 7.214 1.449 9.579 -0.0678 0.5641 0.6889 41596TIP3 H281363 7.176 1.368 9.457 1.0771 0.1510 0.5984 41597TIP3 OH281364 4.420 8.609 5.099 -0.1553 0.1876 -0.0538 41597TIP3 H181365 4.363 8.617 5.175 0.8321 -1.9590 0.9801 41597TIP3 H281366 4.379 8.542 5.044 1.8181 -2.2391 1.2511 41598TIP3 OH281367 7.911 8.300 0.612 0.3609 -0.1851 0.3283 41598TIP3 H181368 7.864 8.382 0.627 1.6919 0.4240 1.3746 41598TIP3 H281369 7.844 8.240 0.578 -1.0860 0.7343 1.4338 41599TIP3 OH281370 5.367 5.683 12.163 -0.1152 -0.3087 1.3800 41599TIP3 H181371 5.334 5.598 12.134 -0.6402 0.2062 0.4271 41599TIP3 H281372 5.431 5.662 12.231 0.9422 -1.5507 0.0542 41600TIP3 OH281373 8.968 6.817 10.387 0.5202 0.3925 -0.1420 41600TIP3 H181374 8.914 6.873 10.332 0.9970 1.6692 0.6457 41600TIP3 H281375 9.053 6.815 10.343 -0.7157 -3.8829 -2.9363 41601TIP3 OH281376 11.046 6.355 3.131 0.3684 -0.0622 -0.1405 41601TIP3 H181377 11.102 6.284 3.099 0.0271 -0.9660 1.1974 41601TIP3 H281378 11.042 6.417 3.058 2.2226 -0.4896 -0.6400 41602TIP3 OH281379 2.731 1.825 2.327 0.0553 0.5945 0.1266 41602TIP3 H181380 2.640 1.808 2.348 0.2278 1.4336 1.7266 41602TIP3 H281381 2.731 1.914 2.290 0.3478 1.1446 1.3841 41603TIP3 OH281382 2.795 7.496 4.144 0.5329 0.0170 0.6480 41603TIP3 H181383 2.717 7.482 4.198 0.6738 3.3134 1.9349 41603TIP3 H281384 2.846 7.415 4.155 -1.7476 -1.4271 1.3779 41604TIP3 OH281385 6.717 1.477 1.368 0.1429 -0.0840 -0.2132 41604TIP3 H181386 6.702 1.490 1.462 0.8663 0.4911 -0.1702 41604TIP3 H281387 6.779 1.404 1.363 0.1194 -0.1020 -0.2483 41605TIP3 OH281388 6.387 2.112 1.427 0.4124 0.5265 -0.3643 41605TIP3 H181389 6.390 2.174 1.354 -0.8023 0.7347 -0.2574 41605TIP3 H281390 6.294 2.098 1.443 0.5922 1.6719 2.1632 41606TIP3 OH281391 9.384 10.582 1.194 0.7154 -0.1169 0.0864 41606TIP3 H181392 9.310 10.547 1.144 0.4412 -0.3370 0.6419 41606TIP3 H281393 9.392 10.673 1.165 0.7941 -0.3475 -0.6272 41607TIP3 OH281394 9.737 3.446 0.341 0.2254 -0.1508 -0.0366 41607TIP3 H181395 9.740 3.359 0.380 1.4566 -0.1235 -0.0404 41607TIP3 H281396 9.651 3.450 0.299 0.8250 -2.0468 -1.5975 41608TIP3 OH281397 2.878 1.988 3.174 0.3403 0.1984 -0.2241 41608TIP3 H181398 2.796 2.000 3.221 0.5062 0.6009 -0.0369 41608TIP3 H281399 2.852 1.954 3.088 0.0701 -1.1487 0.3683 41609TIP3 OH281400 7.629 10.461 9.264 0.0372 -0.2752 0.4354 41609TIP3 H181401 7.649 10.534 9.323 0.0834 0.5517 -0.5856 41609TIP3 H281402 7.715 10.424 9.242 -0.0456 -1.4350 1.9017 41610TIP3 OH281403 1.695 11.609 3.683 1.0104 -0.0487 -0.2155 41610TIP3 H181404 1.603 11.634 3.672 0.3673 -2.9600 -2.7650 41610TIP3 H281405 1.698 11.567 3.769 -0.7656 -2.2347 -1.1204 41611TIP3 OH281406 9.955 5.361 11.487 0.2942 0.3218 0.1716 41611TIP3 H181407 9.879 5.419 11.487 0.1242 0.1005 0.5690 41611TIP3 H281408 9.917 5.273 11.483 0.5369 0.2214 0.1015 41612TIP3 OH281409 5.950 9.991 3.734 0.2019 -0.6562 0.4119 41612TIP3 H181410 5.858 10.017 3.727 0.1780 -1.1297 -2.8571 41612TIP3 H281411 5.986 10.047 3.802 -2.6206 -0.9690 2.3484 41613TIP3 OH281412 11.896 2.517 1.245 0.1127 0.5023 -0.5296 41613TIP3 H181413 11.846 2.594 1.219 1.1748 0.6266 -2.3787 41613TIP3 H281414 11.983 2.531 1.207 1.2597 -0.2027 1.6809 41614TIP3 OH281415 1.993 6.920 10.014 -0.2262 -0.2687 0.4372 41614TIP3 H181416 2.056 6.918 10.085 0.1893 -1.4814 0.0528 41614TIP3 H281417 1.948 7.004 10.024 2.4797 1.3694 -0.1912 41615TIP3 OH281418 2.399 4.579 0.046 -0.3012 0.4592 -0.0977 41615TIP3 H181419 2.320 4.632 0.048 0.1909 1.1787 1.1394 41615TIP3 H281420 2.460 4.628 -0.009 0.1309 1.1939 0.9920 41616TIP3 OH281421 7.605 8.430 0.902 -0.1777 0.4141 0.3665 41616TIP3 H181422 7.660 8.433 0.823 0.9550 1.0318 1.1609 41616TIP3 H281423 7.641 8.357 0.953 0.0071 0.9202 0.9624 41617TIP3 OH281424 3.182 10.866 9.079 0.4361 0.3455 0.5221 41617TIP3 H181425 3.087 10.878 9.074 -0.1169 -2.9141 1.1334 41617TIP3 H281426 3.211 10.868 8.988 -0.4372 -0.0537 0.2308 41618TIP3 OH281427 5.450 11.595 1.479 -0.0628 -0.3195 -0.4235 41618TIP3 H181428 5.379 11.541 1.444 0.3267 -0.0401 -1.6837 41618TIP3 H281429 5.491 11.634 1.402 1.1592 -0.0863 0.3209 41619TIP3 OH281430 6.713 3.629 3.644 -0.3521 0.5247 -0.0560 41619TIP3 H181431 6.785 3.673 3.600 1.5205 -0.7383 1.5839 41619TIP3 H281432 6.704 3.546 3.597 0.4298 -0.0513 0.8055 41620TIP3 OH281433 10.777 9.166 1.497 -0.1557 -0.5664 -0.0090 41620TIP3 H181434 10.774 9.089 1.439 -2.0676 -0.2697 -0.3772 41620TIP3 H281435 10.695 9.162 1.546 0.1317 0.7514 0.6174 41621TIP3 OH281436 7.691 9.655 10.952 -0.1904 0.5762 0.4337 41621TIP3 H181437 7.652 9.735 10.917 0.3690 1.1561 1.1268 41621TIP3 H281438 7.764 9.684 11.005 -0.5851 -0.3372 1.5206 41622TIP3 OH281439 5.978 2.174 3.491 -0.1790 0.4298 0.1499 41622TIP3 H181440 6.039 2.151 3.421 1.3662 1.4969 1.1008 41622TIP3 H281441 6.014 2.133 3.569 -1.0038 0.5896 0.6258 41623TIP3 OH281442 2.076 7.140 3.789 0.0069 0.1042 0.7683 41623TIP3 H181443 2.077 7.090 3.870 0.8244 0.6623 1.1167 41623TIP3 H281444 2.045 7.227 3.814 -3.4041 -0.6893 -0.1623 41624TIP3 OH281445 9.879 3.778 12.464 -0.5172 0.0967 0.1879 41624TIP3 H181446 9.953 3.718 12.455 0.5253 1.5241 -1.2434 41624TIP3 H281447 9.889 3.815 12.552 -0.1820 -0.5376 0.4238 41625TIP3 OH281448 4.814 0.002 11.079 0.3356 -0.3167 0.2652 41625TIP3 H181449 4.799 0.095 11.091 1.3204 -0.0880 -0.1813 41625TIP3 H281450 4.901 -0.013 11.117 -0.2468 -1.2656 1.3075 41626TIP3 OH281451 10.655 8.564 0.044 -0.2786 -0.8294 0.5252 41626TIP3 H181452 10.631 8.646 0.002 -1.4824 -0.1398 2.4247 41626TIP3 H281453 10.751 8.562 0.040 -0.2513 0.5008 0.1733 41627TIP3 OH281454 7.118 9.137 8.996 -0.6301 -0.8308 -0.4053 41627TIP3 H181455 7.043 9.124 8.938 -1.0547 -3.7676 0.6330 41627TIP3 H281456 7.185 9.077 8.964 -0.4476 -1.6514 1.3808 41628TIP3 OH281457 7.439 7.144 9.655 0.0247 0.2315 0.0832 41628TIP3 H181458 7.449 7.100 9.570 -1.7791 -1.1266 0.5142 41628TIP3 H281459 7.418 7.235 9.632 1.4992 0.3536 -0.8727 41629TIP3 OH281460 0.465 10.083 2.755 -0.1755 0.0132 -0.0129 41629TIP3 H181461 0.524 10.157 2.737 0.2100 0.0269 1.2228 41629TIP3 H281462 0.471 10.028 2.677 0.3051 0.7791 -0.5325 41630TIP3 OH281463 9.165 8.368 8.056 0.8116 0.2077 0.5871 41630TIP3 H181464 9.111 8.446 8.042 -1.2223 -0.9985 1.2344 41630TIP3 H281465 9.254 8.396 8.035 -0.2793 1.7743 -2.7333 41631TIP3 OH281466 11.125 1.528 1.500 0.3584 -0.4219 -0.0861 41631TIP3 H181467 11.098 1.564 1.584 2.2133 -1.3390 0.9559 41631TIP3 H281468 11.058 1.463 1.480 -0.8522 0.7636 -0.0418 41632TIP3 OH281469 5.893 7.500 11.604 0.2550 0.4148 0.5115 41632TIP3 H181470 5.985 7.524 11.598 0.7779 -1.4571 0.3035 41632TIP3 H281471 5.885 7.423 11.547 -0.9769 -0.6504 2.0282 41633TIP3 OH281472 1.207 11.651 9.230 0.3641 0.6359 0.3533 41633TIP3 H181473 1.285 11.705 9.235 0.6173 0.1718 3.4274 41633TIP3 H281474 1.237 11.563 9.252 -0.8119 0.2441 0.4712 41634TIP3 OH281475 9.990 11.047 4.111 0.0534 0.6064 0.9084 41634TIP3 H181476 10.068 11.055 4.057 0.4874 -1.4704 1.1508 41634TIP3 H281477 9.937 11.123 4.087 1.2642 1.0117 -0.6990 41635TIP3 OH281478 5.083 3.614 3.570 -0.2405 0.2848 -0.3472 41635TIP3 H181479 4.996 3.574 3.561 -0.2383 0.3311 -0.5973 41635TIP3 H281480 5.093 3.629 3.664 0.0726 -0.9726 -0.1729 41636TIP3 OH281481 8.589 0.872 8.068 -0.1068 -0.2046 0.2776 41636TIP3 H181482 8.664 0.817 8.090 -0.2682 -0.0567 1.2822 41636TIP3 H281483 8.616 0.960 8.095 0.2643 0.2790 -1.5852 41637TIP3 OH281484 2.360 8.010 0.531 0.3188 0.1417 -0.7260 41637TIP3 H181485 2.336 8.090 0.579 -0.8575 -0.2298 -0.6467 41637TIP3 H281486 2.409 7.958 0.594 -2.0856 -0.8003 0.5117 41638TIP3 OH281487 9.255 8.712 11.449 0.3168 -0.4110 0.0799 41638TIP3 H181488 9.275 8.629 11.494 -0.3652 -1.6498 -1.7962 41638TIP3 H281489 9.171 8.739 11.485 1.0093 0.0566 1.4437 41639TIP3 OH281490 11.357 3.512 8.838 -0.1879 -0.1888 0.0907 41639TIP3 H181491 11.269 3.549 8.838 -0.3852 -0.6528 -0.2502 41639TIP3 H281492 11.414 3.586 8.861 -0.7929 -0.2034 1.7769 41640TIP3 OH281493 9.597 5.604 4.102 -0.1773 -0.1416 -0.2619 41640TIP3 H181494 9.609 5.509 4.100 2.1515 0.0466 -3.7496 41640TIP3 H281495 9.514 5.619 4.057 -0.8468 -0.4936 0.8188 41641TIP3 OH281496 7.542 8.705 3.596 0.3432 -0.3937 -0.5942 41641TIP3 H181497 7.622 8.728 3.642 0.0958 -0.0278 -0.3434 41641TIP3 H281498 7.483 8.673 3.664 -0.0595 0.2453 -0.6374 41642TIP3 OH281499 10.973 8.184 10.448 0.3797 -0.7979 0.3609 41642TIP3 H181500 10.932 8.125 10.511 0.4447 -0.5620 0.6251 41642TIP3 H281501 10.900 8.227 10.404 0.2441 2.2497 3.2462 41643TIP3 OH281502 6.999 3.818 9.497 -0.1707 0.8383 0.2093 41643TIP3 H181503 6.998 3.832 9.402 1.7077 0.5242 0.0971 41643TIP3 H281504 6.938 3.884 9.531 -2.1294 -0.0898 -1.2867 41644TIP3 OH281505 1.425 10.358 11.134 0.0417 0.1298 0.1949 41644TIP3 H181506 1.393 10.268 11.137 -0.2686 0.2057 -0.5397 41644TIP3 H281507 1.397 10.397 11.217 2.4369 -1.1649 1.7202 41645TIP3 OH281508 10.028 2.604 11.803 -0.5050 0.1377 -0.1566 41645TIP3 H181509 10.014 2.699 11.798 3.3269 0.8299 -1.2081 41645TIP3 H281510 10.087 2.592 11.877 -0.4034 -1.3366 -0.4436 41646TIP3 OH281511 0.353 4.894 0.937 -0.3958 0.0543 0.0860 41646TIP3 H181512 0.337 4.800 0.928 -0.3086 0.0989 -0.6062 41646TIP3 H281513 0.331 4.930 0.851 0.9013 0.4673 -0.1011 41647TIP3 OH281514 0.231 3.317 2.215 -0.1499 -0.6407 0.0743 41647TIP3 H181515 0.191 3.320 2.302 1.9995 -0.1270 1.1121 41647TIP3 H281516 0.277 3.233 2.212 2.1861 0.5438 0.6336 41648TIP3 OH281517 1.977 8.345 0.691 -0.0404 0.5961 0.1201 41648TIP3 H181518 1.967 8.432 0.729 0.8833 -0.3469 2.7329 41648TIP3 H281519 1.899 8.332 0.638 -0.5994 2.6572 0.3612 41649TIP3 OH281520 6.200 7.693 10.439 -0.1722 0.3836 -0.1344 41649TIP3 H181521 6.119 7.744 10.452 -1.7483 -2.2970 1.3495 41649TIP3 H281522 6.219 7.656 10.525 2.7372 0.9041 -0.4370 41650TIP3 OH281523 6.411 8.742 8.952 0.5987 -0.3864 0.3764 41650TIP3 H181524 6.500 8.778 8.960 1.2494 -1.9128 0.3835 41650TIP3 H281525 6.423 8.661 8.902 -0.9569 -0.0463 -0.6100 41651TIP3 OH281526 7.089 3.350 2.829 0.2334 -0.2427 -1.0317 41651TIP3 H181527 7.106 3.371 2.921 -1.5619 1.2337 -0.9651 41651TIP3 H281528 7.046 3.429 2.794 -1.5446 -1.7216 -2.4113 41652TIP3 OH281529 5.287 1.396 0.065 0.0821 -0.3521 -0.2218 41652TIP3 H181530 5.247 1.344 0.135 2.9640 0.2968 2.0767 41652TIP3 H281531 5.266 1.487 0.087 0.1649 -0.1862 -0.7972 41653TIP3 OH281532 9.120 5.023 3.433 -0.1749 0.1485 0.7015 41653TIP3 H181533 9.137 4.979 3.350 1.3360 0.5538 0.7576 41653TIP3 H281534 9.206 5.054 3.461 -1.0199 2.1700 1.2090 41654TIP3 OH281535 6.751 2.318 1.598 0.4738 0.4419 -0.1241 41654TIP3 H181536 6.779 2.375 1.670 0.8581 1.2550 -0.9006 41654TIP3 H281537 6.675 2.272 1.633 -0.2421 1.8944 0.3315 41655TIP3 OH281538 8.824 9.636 3.291 -0.1971 -0.5093 0.3072 41655TIP3 H181539 8.744 9.612 3.244 0.5243 -1.2871 -0.5535 41655TIP3 H281540 8.843 9.725 3.262 -0.5757 -0.4332 0.2836 41656TIP3 OH281541 1.950 7.499 2.890 0.3758 -0.1074 -0.0760 41656TIP3 H181542 1.888 7.536 2.954 -1.3015 -2.3245 -0.3122 41656TIP3 H281543 1.927 7.541 2.807 0.8532 0.8794 0.2758 41657TIP3 OH281544 7.759 10.590 1.063 -0.5521 -0.1008 0.5176 41657TIP3 H181545 7.735 10.666 1.115 0.8196 0.9073 -0.2569 41657TIP3 H281546 7.805 10.626 0.987 -1.3425 -1.5969 -0.7397 41658TIP3 OH281547 2.153 0.770 11.205 -0.3051 -0.8590 0.2356 41658TIP3 H181548 2.172 0.735 11.118 1.2235 -1.1520 0.6454 41658TIP3 H281549 2.063 0.800 11.200 0.2462 0.7310 -1.9925 41659TIP3 OH281550 5.593 6.149 0.453 -0.2060 0.9334 -0.0646 41659TIP3 H181551 5.557 6.176 0.368 -0.7961 -1.0152 -0.4791 41659TIP3 H281552 5.613 6.056 0.442 -0.1679 0.6758 1.8984 41660TIP3 OH281553 7.227 7.504 0.304 0.7584 -0.4899 -0.6464 41660TIP3 H181554 7.195 7.591 0.283 -0.7999 -0.7170 0.6501 41660TIP3 H281555 7.315 7.519 0.339 0.1295 0.6810 0.5180 41661TIP3 OH281556 0.737 3.600 0.540 0.1206 -0.0525 0.1019 41661TIP3 H181557 0.665 3.568 0.486 0.7158 -2.1610 0.4829 41661TIP3 H281558 0.729 3.695 0.536 -0.0539 -0.0693 -3.4826 41662TIP3 OH281559 1.298 7.129 0.494 0.0377 -0.9589 0.3176 41662TIP3 H181560 1.226 7.166 0.544 0.4093 0.9633 -0.4827 41662TIP3 H281561 1.262 7.049 0.455 -1.9026 0.2825 -0.5974 41663TIP3 OH281562 10.487 10.537 2.824 0.4581 -0.2162 -0.1180 41663TIP3 H181563 10.497 10.606 2.759 0.8362 -0.4033 -0.2644 41663TIP3 H281564 10.570 10.537 2.873 -0.4623 1.0933 1.5445 41664TIP3 OH281565 0.330 9.470 10.544 -0.6771 -0.6291 0.2426 41664TIP3 H181566 0.336 9.454 10.450 0.4674 1.4514 -0.0974 41664TIP3 H281567 0.375 9.396 10.584 1.0594 -0.3022 -0.9954 41665TIP3 OH281568 0.540 7.382 11.646 -0.8877 -0.0242 0.1500 41665TIP3 H181569 0.601 7.329 11.594 -1.1938 -0.1884 -0.0435 41665TIP3 H281570 0.460 7.385 11.593 -0.8845 0.6053 0.1771 41666TIP3 OH281571 0.527 11.349 10.502 -0.3940 -0.1025 0.2329 41666TIP3 H181572 0.567 11.433 10.525 0.8788 -1.3864 3.3724 41666TIP3 H281573 0.540 11.341 10.408 3.2525 1.3986 0.4275 41667TIP3 OH281574 8.124 6.998 4.135 0.2864 0.0172 1.0090 41667TIP3 H181575 8.146 7.008 4.228 -0.5786 0.0899 1.2084 41667TIP3 H281576 8.031 7.018 4.130 -0.0131 -1.3954 0.3577 41668TIP3 OH281577 7.434 2.950 10.161 -0.6559 0.7051 0.6129 41668TIP3 H181578 7.469 2.932 10.074 0.7002 -0.3752 1.3459 41668TIP3 H281579 7.432 3.045 10.167 0.5704 0.7871 -0.0899 41669TIP3 OH281580 10.823 9.089 9.965 -0.1259 -0.2143 0.5646 41669TIP3 H181581 10.881 9.020 9.932 -0.5755 0.0111 -0.7289 41669TIP3 H281582 10.751 9.092 9.902 -0.6501 0.7214 1.1923 41670TIP3 OH281583 6.432 3.138 0.120 -0.6130 0.3029 -0.2973 41670TIP3 H181584 6.501 3.201 0.101 -2.0218 1.6411 -1.1360 41670TIP3 H281585 6.425 3.086 0.040 -0.7351 0.3183 -0.2962 41671TIP3 OH281586 3.985 8.233 12.385 0.3265 -0.4876 -0.2493 41671TIP3 H181587 3.973 8.323 12.416 -0.4113 -0.7456 0.2325 41671TIP3 H281588 3.944 8.179 12.452 -1.7235 -1.0602 -1.8544 41672TIP3 OH281589 7.079 9.329 0.405 -0.2613 -0.4891 -0.4072 41672TIP3 H181590 6.990 9.361 0.394 -0.4630 -0.8489 0.1591 41672TIP3 H281591 7.070 9.245 0.449 0.2565 -1.3509 -1.8428 41673TIP3 OH281592 1.665 1.750 10.653 0.2957 -0.4344 0.4240 41673TIP3 H181593 1.713 1.668 10.667 -1.4909 -1.4278 1.1324 41673TIP3 H281594 1.642 1.779 10.741 0.1322 0.3412 0.1311 41674TIP3 OH281595 7.501 4.466 9.766 0.3383 0.0623 0.3921 41674TIP3 H181596 7.412 4.492 9.792 0.3989 0.9580 -0.2373 41674TIP3 H281597 7.556 4.492 9.840 -0.0825 -1.9341 1.4865 41675TIP3 OH281598 8.085 10.731 8.549 -0.1305 -0.2218 -0.8929 41675TIP3 H181599 8.051 10.805 8.498 -0.7008 -1.1125 -1.8474 41675TIP3 H281600 8.145 10.686 8.489 -0.4729 -1.0284 -0.6399 41676TIP3 OH281601 10.678 6.432 4.028 -0.0465 0.1029 0.2861 41676TIP3 H181602 10.726 6.497 3.976 1.3085 0.5181 1.9686 41676TIP3 H281603 10.696 6.349 3.985 -1.0210 0.6716 -1.3454 41677TIP3 OH281604 4.625 8.607 3.592 0.1754 0.2190 0.6692 41677TIP3 H181605 4.717 8.584 3.580 -0.2092 -1.2545 0.3722 41677TIP3 H281606 4.617 8.626 3.685 1.1602 2.2734 0.3898 41678TIP3 OH281607 5.427 1.452 9.152 -0.3670 -0.2822 0.1444 41678TIP3 H181608 5.395 1.364 9.169 1.1093 -0.5764 1.6659 41678TIP3 H281609 5.486 1.471 9.225 -0.6857 2.0024 -0.1073 41679TIP3 OH281610 6.198 1.003 10.162 -0.1592 -0.4273 0.7362 41679TIP3 H181611 6.112 1.028 10.195 -0.1159 -0.6340 1.0044 41679TIP3 H281612 6.197 0.908 10.162 -0.0523 -0.4301 0.4192 41680TIP3 OH281613 6.318 7.730 2.560 0.4360 0.4899 0.9840 41680TIP3 H181614 6.332 7.638 2.540 0.3159 0.9134 -1.3347 41680TIP3 H281615 6.273 7.730 2.644 -1.6633 -1.6870 -0.0271 41681TIP3 OH281616 6.804 0.878 11.315 0.1166 0.5604 0.3279 41681TIP3 H181617 6.769 0.798 11.355 0.0638 1.0246 1.2322 41681TIP3 H281618 6.899 0.867 11.319 0.1057 0.3409 0.0227 41682TIP3 OH281619 6.272 7.271 11.536 0.3172 -0.1594 0.7541 41682TIP3 H181620 6.284 7.363 11.515 1.2241 0.0917 2.2879 41682TIP3 H281621 6.323 7.224 11.469 -1.8101 0.2851 -1.3286 41683TIP3 OH281622 1.529 7.653 2.571 0.0137 0.2382 0.0495 41683TIP3 H181623 1.624 7.658 2.569 -0.0046 0.4661 -1.1228 41683TIP3 H281624 1.500 7.739 2.541 -0.5072 -0.6448 -2.2258 41684TIP3 OH281625 2.609 5.075 3.869 -0.5896 -0.2494 0.1551 41684TIP3 H181626 2.591 4.981 3.872 -0.7925 -0.1994 0.6420 41684TIP3 H281627 2.697 5.082 3.834 0.3291 -0.7543 2.1849 41685TIP3 OH281628 8.151 1.236 9.865 -0.0867 0.0850 0.4686 41685TIP3 H181629 8.080 1.186 9.823 -1.7976 0.4447 2.7317 41685TIP3 H281630 8.210 1.170 9.899 -1.0069 -0.3609 1.2544 41686TIP3 OH281631 1.826 2.658 4.019 0.0274 -0.8392 -0.0293 41686TIP3 H181632 1.828 2.577 3.968 -0.4923 -0.1295 -1.2126 41686TIP3 H281633 1.810 2.727 3.955 0.1737 0.1816 0.9936 41687TIP3 OH281634 3.242 1.379 1.495 -1.3238 -0.2375 0.5682 41687TIP3 H181635 3.319 1.433 1.512 -1.4918 -0.0969 0.9198 41687TIP3 H281636 3.268 1.318 1.427 -1.4166 0.9260 -0.5309 41688TIP3 OH281637 0.264 0.785 4.601 -0.3228 0.0488 -0.1671 41688TIP3 H181638 0.240 0.705 4.554 -1.2927 0.7916 -0.9913 41688TIP3 H281639 0.269 0.759 4.693 -0.6394 -0.9423 -0.4205 41689TIP3 OH281640 4.340 2.981 0.793 -0.6250 0.0699 -0.8488 41689TIP3 H181641 4.326 2.965 0.700 1.0772 -0.7035 -1.0220 41689TIP3 H281642 4.260 3.023 0.823 -2.1756 -1.8135 -2.1437 41690TIP3 OH281643 6.749 3.087 4.876 0.0988 0.1657 -0.1253 41690TIP3 H181644 6.675 3.043 4.834 0.3895 0.5433 -1.0779 41690TIP3 H281645 6.743 3.178 4.846 0.7837 0.2667 0.0166 41691TIP3 OH281646 0.914 6.110 2.830 0.1539 -0.8970 -0.0329 41691TIP3 H181647 0.904 6.050 2.903 1.2988 -0.2920 0.6523 41691TIP3 H281648 0.871 6.191 2.858 -0.6244 -1.1003 -0.6018 41692TIP3 OH281649 3.954 10.462 11.163 -0.1827 -0.0547 -1.0370 41692TIP3 H181650 3.993 10.453 11.250 -0.4385 2.5005 -0.5851 41692TIP3 H281651 3.955 10.373 11.127 1.6520 -0.8680 0.8179 41693TIP3 OH281652 8.945 6.609 8.214 0.2938 0.1518 0.0891 41693TIP3 H181653 8.995 6.660 8.151 0.8639 -2.2843 -1.5720 41693TIP3 H281654 8.863 6.588 8.169 -0.2084 0.1644 0.9808 41694TIP3 OH281655 9.678 9.723 0.483 0.0696 -0.2836 -0.4387 41694TIP3 H181656 9.587 9.732 0.458 -0.5064 1.2353 1.8891 41694TIP3 H281657 9.679 9.647 0.542 0.1824 0.1156 0.0753 41695TIP3 OH281658 10.028 1.971 12.247 -0.1354 0.2523 0.2611 41695TIP3 H181659 9.989 2.025 12.178 1.3654 -0.1910 -1.0060 41695TIP3 H281660 9.970 1.895 12.253 0.7547 -0.7052 -2.0392 41696TIP3 OH281661 1.448 6.728 3.571 0.1864 0.3262 0.7091 41696TIP3 H181662 1.435 6.655 3.512 0.8271 -0.1817 1.1804 41696TIP3 H281663 1.385 6.715 3.642 0.7420 -0.1358 1.1267 41697TIP3 OH281664 4.620 0.298 9.588 0.2772 -0.7164 -1.0861 41697TIP3 H181665 4.709 0.315 9.557 0.5936 1.2647 0.6490 41697TIP3 H281666 4.564 0.340 9.523 0.7399 0.0408 -1.0132 41698TIP3 OH281667 7.296 10.628 4.757 -0.1721 0.1552 -0.0521 41698TIP3 H181668 7.304 10.721 4.774 0.2636 -0.0738 1.0543 41698TIP3 H281669 7.201 10.613 4.750 -0.3148 0.4595 1.1035 41699TIP3 OH281670 9.565 8.406 4.685 -0.3153 0.1173 0.0290 41699TIP3 H181671 9.564 8.494 4.722 -1.6773 -0.1084 0.5668 41699TIP3 H281672 9.649 8.369 4.714 -0.5185 0.6047 1.2953 41700TIP3 OH281673 8.550 5.677 1.996 -0.1609 0.3068 0.5782 41700TIP3 H181674 8.549 5.703 2.088 -0.6419 -0.2798 0.7416 41700TIP3 H281675 8.467 5.709 1.962 -0.9488 -1.3420 0.8826 41701TIP3 OH281676 11.083 8.726 10.900 -0.1293 -0.3306 0.1368 41701TIP3 H181677 11.010 8.779 10.933 -0.3352 -0.1247 -0.6237 41701TIP3 H281678 11.084 8.744 10.805 0.2407 -1.1533 -0.0189 41702TIP3 OH281679 11.252 8.142 11.758 0.3061 0.4811 0.2527 41702TIP3 H181680 11.217 8.075 11.699 1.2973 -0.6621 0.9230 41702TIP3 H281681 11.303 8.093 11.822 -0.4489 1.7093 1.8706 41703TIP3 OH281682 8.806 11.654 8.787 -0.4241 -0.3140 -0.7541 41703TIP3 H181683 8.840 11.637 8.699 1.0728 1.1560 -0.5248 41703TIP3 H281684 8.781 11.746 8.785 -2.8467 -0.9082 -0.3544 41704TIP3 OH281685 7.496 0.887 9.713 0.5814 0.5374 0.7659 41704TIP3 H181686 7.427 0.843 9.663 4.2313 -3.7003 -1.1645 41704TIP3 H281687 7.499 0.839 9.797 1.8676 -0.1908 0.3335 41705TIP3 OH281688 11.456 3.214 9.817 -0.1644 0.0174 0.0336 41705TIP3 H181689 11.367 3.181 9.820 0.3173 -1.5033 -1.0185 41705TIP3 H281690 11.483 3.221 9.909 -1.8971 2.2152 0.4739 41706TIP3 OH281691 4.836 1.998 1.901 -0.4816 0.1186 -0.0824 41706TIP3 H181692 4.928 2.013 1.879 0.3031 -2.4971 0.9952 41706TIP3 H281693 4.798 1.965 1.819 0.6490 -2.6560 0.3683 41707TIP3 OH281694 11.085 2.436 10.372 0.1873 -0.3891 0.3367 41707TIP3 H181695 11.126 2.350 10.384 0.4879 -0.3974 -0.6552 41707TIP3 H281696 11.080 2.473 10.460 0.2325 -1.3441 0.7470 41708TIP3 OH281697 3.047 8.550 9.279 -0.0454 0.3675 0.5460 41708TIP3 H181698 3.028 8.609 9.352 0.2966 -0.0843 1.0132 41708TIP3 H281699 3.090 8.604 9.214 -1.8348 1.1562 -0.0352 41709TIP3 OH281700 0.322 8.907 7.811 0.1592 0.2126 0.6948 41709TIP3 H181701 0.326 8.843 7.740 -0.0140 0.0408 0.8401 41709TIP3 H281702 0.251 8.967 7.786 0.9039 0.8813 0.1168 41710TIP3 OH281703 9.785 7.316 8.838 -0.1201 -0.5140 0.3367 41710TIP3 H181704 9.738 7.399 8.846 -0.4480 -0.5736 -0.7988 41710TIP3 H281705 9.877 7.341 8.840 -0.2166 -0.1060 -0.1320 41711TIP3 OH281706 0.385 2.003 2.668 0.0485 0.3314 0.3152 41711TIP3 H181707 0.354 2.049 2.589 0.5822 0.2751 0.0708 41711TIP3 H281708 0.477 1.986 2.651 0.3767 1.0578 1.3043 41712TIP3 OH281709 9.664 11.535 1.660 0.5808 0.0627 -0.4552 41712TIP3 H181710 9.735 11.517 1.722 -0.7081 0.2143 1.1661 41712TIP3 H281711 9.616 11.452 1.654 0.2386 0.2657 -0.5934 41713TIP3 OH281712 0.818 7.295 10.552 0.0259 0.0251 -0.4545 41713TIP3 H181713 0.804 7.293 10.458 0.9014 -1.4475 -0.5825 41713TIP3 H281714 0.906 7.331 10.563 -0.4382 1.1258 -0.1165 41714TIP3 OH281715 1.016 0.758 1.565 0.1368 -0.1164 0.5968 41714TIP3 H181716 1.077 0.784 1.635 1.2392 1.2706 -0.7995 41714TIP3 H281717 1.072 0.730 1.494 -0.8872 0.2297 -0.3789 41715TIP3 OH281718 5.067 1.859 0.079 -0.0791 -0.8996 0.1679 41715TIP3 H181719 5.079 1.888 -0.012 -0.7957 -0.0327 0.3243 41715TIP3 H281720 5.121 1.919 0.130 -0.3570 -0.8252 0.3761 41716TIP3 OH281721 4.000 3.959 9.615 -0.3512 -0.2257 0.1770 41716TIP3 H181722 4.072 3.900 9.598 -1.3437 -1.7010 0.9003 41716TIP3 H281723 4.041 4.044 9.629 1.0791 -0.6419 -1.2173 41717TIP3 OH281724 1.312 2.377 0.226 -0.1567 0.4628 0.2777 41717TIP3 H181725 1.395 2.336 0.201 -0.1414 -0.5627 1.8759 41717TIP3 H281726 1.256 2.368 0.149 1.0250 0.7064 -0.6367 41718TIP3 OH281727 3.431 1.099 9.781 0.6457 -0.6962 0.5594 41718TIP3 H181728 3.392 1.146 9.855 0.4630 1.3383 -0.7468 41718TIP3 H281729 3.359 1.083 9.722 1.0520 -0.8364 0.0960 41719TIP3 OH281730 7.752 5.332 0.156 -0.1009 -0.0471 -0.4381 41719TIP3 H181731 7.817 5.341 0.226 -0.0609 1.0275 -0.6002 41719TIP3 H281732 7.669 5.325 0.201 -0.1111 0.9819 -0.2729 41720TIP3 OH281733 1.381 7.438 8.743 0.0900 0.5470 -0.0290 41720TIP3 H181734 1.337 7.523 8.740 0.5133 0.7464 -1.1137 41720TIP3 H281735 1.311 7.374 8.727 -0.0647 0.7522 -0.1759 41721TIP3 OH281736 7.873 7.002 4.967 -0.0567 -0.1351 0.4261 41721TIP3 H181737 7.799 6.947 4.940 1.5217 -1.4905 -1.3142 41721TIP3 H281738 7.950 6.959 4.930 1.3953 2.5245 0.1811 41722TIP3 OH281739 4.077 8.558 1.472 0.0541 -0.1492 0.6928 41722TIP3 H181740 3.990 8.549 1.432 0.8442 0.0775 -1.1572 41722TIP3 H281741 4.060 8.604 1.555 -1.5657 0.0899 0.2702 41723TIP3 OH281742 0.103 6.200 10.803 0.1970 -0.4973 -0.5957 41723TIP3 H181743 0.189 6.160 10.793 0.4994 0.5532 -2.9636 41723TIP3 H281744 0.104 6.239 10.890 1.4976 -1.8525 0.0311 41724TIP3 OH281745 10.860 11.523 10.861 0.7567 0.7144 0.4065 41724TIP3 H181746 10.816 11.592 10.910 0.7749 0.8055 0.2936 41724TIP3 H281747 10.951 11.550 10.856 0.3870 1.7207 -1.4366 41725TIP3 OH281748 10.933 6.191 12.805 -0.2807 -1.0124 -0.9104 41725TIP3 H181749 10.847 6.166 12.837 0.1600 -1.5763 -0.1419 41725TIP3 H281750 10.944 6.281 12.835 0.1335 -1.5381 0.5785 41726TIP3 OH281751 2.725 2.052 2.518 -0.2239 0.1131 -0.7493 41726TIP3 H181752 2.707 2.057 2.424 -0.4252 -1.3322 -0.8156 41726TIP3 H281753 2.648 2.006 2.554 0.7285 -1.1084 -0.1938 41727TIP3 OH281754 11.305 6.295 11.301 -0.4179 0.0328 -0.1216 41727TIP3 H181755 11.342 6.380 11.324 -1.5704 -0.0479 2.4446 41727TIP3 H281756 11.213 6.301 11.328 0.0050 -2.7292 2.5562 41728TIP3 OH281757 7.953 4.985 1.104 -0.6011 -0.1019 -0.3781 41728TIP3 H181758 7.868 5.026 1.094 0.2776 2.1498 0.7648 41728TIP3 H281759 7.966 4.979 1.198 0.5704 -0.2980 -0.5374 41729TIP3 OH281760 2.095 4.841 11.733 -0.1371 -0.1786 -0.6871 41729TIP3 H181761 2.030 4.789 11.687 -2.2086 2.2253 -0.7310 41729TIP3 H281762 2.160 4.864 11.666 -0.2159 -1.1037 -1.0922 41730TIP3 OH281763 4.174 7.101 12.797 -0.5267 0.7290 0.3699 41730TIP3 H181764 4.119 7.106 12.719 0.5148 2.0291 -0.3379 41730TIP3 H281765 4.262 7.124 12.765 0.4597 -1.2464 1.4436 41731TIP3 OH281766 5.710 -0.009 0.848 -0.3913 -0.6687 0.0936 41731TIP3 H181767 5.715 0.056 0.777 -2.3900 -1.2201 -0.6266 41731TIP3 H281768 5.654 0.033 0.914 0.1664 -0.7839 0.6436 41732TIP3 OH281769 10.927 10.170 12.312 0.1706 -0.2774 -0.0081 41732TIP3 H181770 11.015 10.199 12.290 0.5085 -0.9374 0.4587 41732TIP3 H281771 10.883 10.249 12.344 1.1071 -0.2879 1.3389 41733TIP3 OH281772 4.934 1.828 1.287 0.2799 -0.3715 0.5541 41733TIP3 H181773 4.955 1.895 1.222 1.4151 -1.5231 -0.3116 41733TIP3 H281774 4.922 1.877 1.368 1.9394 0.8263 0.1444 41734TIP3 OH281775 7.296 11.613 1.648 0.0645 0.3740 0.3678 41734TIP3 H181776 7.344 11.555 1.706 2.3038 2.1173 0.3998 41734TIP3 H281777 7.245 11.555 1.591 3.9483 -1.8363 -1.2157 41735TIP3 OH281778 9.168 2.631 0.382 0.2051 -0.0408 0.3571 41735TIP3 H181779 9.197 2.714 0.419 0.1255 -0.3573 1.1357 41735TIP3 H281780 9.117 2.655 0.305 -0.3062 0.6463 0.9096 41736TIP3 OH281781 11.515 5.456 9.318 -0.2203 -0.2503 0.5495 41736TIP3 H181782 11.512 5.445 9.413 -0.4658 -0.0943 0.5596 41736TIP3 H281783 11.438 5.409 9.286 -0.0554 -0.4334 0.4120 41737TIP3 OH281784 9.713 10.387 3.030 -0.5028 -0.5427 -0.4885 41737TIP3 H181785 9.700 10.482 3.031 -3.3971 -0.8388 -0.1348 41737TIP3 H281786 9.700 10.362 2.938 2.5009 -0.4421 -1.0250 41738TIP3 OH281787 3.577 0.854 12.888 0.0577 0.0390 0.2195 41738TIP3 H181788 3.604 0.771 12.928 1.3215 1.0215 1.5292 41738TIP3 H281789 3.605 0.847 12.797 -2.3430 -2.0219 -0.4737 41739TIP3 OH281790 11.233 2.201 10.391 0.0108 -0.0866 0.0259 41739TIP3 H181791 11.223 2.210 10.486 0.9725 -2.3359 0.3962 41739TIP3 H281792 11.313 2.151 10.380 -0.0733 0.1631 -1.9982 41740TIP3 OH281793 3.716 0.242 4.490 -0.5670 -0.1463 -0.1097 41740TIP3 H181794 3.782 0.309 4.503 0.5751 -1.2292 -0.1549 41740TIP3 H281795 3.758 0.177 4.433 -1.5323 -1.0338 0.1532 41741TIP3 OH281796 5.374 7.370 8.301 -0.0354 0.0957 1.2468 41741TIP3 H181797 5.398 7.301 8.239 -1.1591 0.1567 0.7190 41741TIP3 H281798 5.356 7.447 8.246 0.7799 0.6958 1.7934 41742TIP3 OH281799 1.580 2.734 0.539 -0.1078 -0.0666 -0.8101 41742TIP3 H181800 1.577 2.663 0.603 0.0470 1.4923 1.0082 41742TIP3 H281801 1.672 2.741 0.515 0.2981 1.0396 0.8778 41743TIP3 OH281802 7.307 8.191 2.381 -0.4043 -0.0599 0.7821 41743TIP3 H181803 7.267 8.277 2.392 -0.6591 -0.1874 0.8551 41743TIP3 H281804 7.249 8.131 2.428 -0.3552 -0.3032 0.5323 41744TIP3 OH281805 4.885 8.913 3.864 0.0114 -0.5906 -0.1207 41744TIP3 H181806 4.970 8.932 3.823 -0.1438 0.1798 -0.0963 41744TIP3 H281807 4.869 8.988 3.922 -0.6436 -0.7795 -0.0512 41745TIP3 OH281808 9.716 0.559 10.278 -0.0335 -0.3611 0.1546 41745TIP3 H181809 9.750 0.626 10.338 -2.2201 2.8828 -1.8645 41745TIP3 H281810 9.651 0.512 10.330 0.1026 0.4864 1.1366 41746TIP3 OH281811 2.110 1.693 2.730 -0.4569 1.0273 -0.3605 41746TIP3 H181812 2.191 1.676 2.778 -0.8356 -0.6851 -0.2694 41746TIP3 H281813 2.090 1.785 2.748 1.0578 1.2649 0.2227 41747TIP3 OH281814 11.756 3.386 9.044 0.1090 -0.1774 0.0108 41747TIP3 H181815 11.826 3.321 9.040 0.9274 0.4607 2.4445 41747TIP3 H281816 11.791 3.462 8.999 1.7473 0.7024 2.5702 41748TIP3 OH281817 2.094 8.508 8.614 0.3184 0.8472 0.6046 41748TIP3 H181818 2.031 8.580 8.622 0.4851 0.9147 1.3432 41748TIP3 H281819 2.162 8.543 8.557 -1.8449 -0.3137 -3.0202 41749TIP3 OH281820 10.421 0.330 3.651 -0.5617 0.3640 -0.3408 41749TIP3 H181821 10.431 0.265 3.582 3.0734 1.8247 -1.4516 41749TIP3 H281822 10.425 0.280 3.733 1.4978 -0.9205 -1.1549 41750TIP3 OH281823 2.762 6.894 4.897 0.6733 0.2160 -0.2520 41750TIP3 H181824 2.722 6.979 4.879 0.7340 -0.1876 -2.6054 41750TIP3 H281825 2.759 6.885 4.992 -0.7949 2.1313 -0.0725 41751TIP3 OH281826 7.517 0.812 0.624 -0.4714 -0.6614 0.0778 41751TIP3 H181827 7.556 0.898 0.608 0.2177 -0.9904 -0.0464 41751TIP3 H281828 7.568 0.776 0.696 0.1793 -1.5555 -0.8122 41752TIP3 OH281829 9.124 6.686 11.673 0.3930 -0.1007 0.2424 41752TIP3 H181830 9.145 6.775 11.702 -1.7258 -0.1226 2.0426 41752TIP3 H281831 9.160 6.681 11.584 0.9465 2.3906 0.2581 41753TIP3 OH281832 1.629 1.517 2.807 -0.6146 0.0964 0.4130 41753TIP3 H181833 1.719 1.548 2.796 -0.8828 0.8319 0.1997 41753TIP3 H281834 1.635 1.422 2.803 -0.0615 0.1649 -1.3486 41754TIP3 OH281835 10.007 0.961 11.746 0.2320 0.4672 0.0674 41754TIP3 H181836 9.915 0.989 11.747 -0.1837 -0.7897 -0.6031 41754TIP3 H281837 10.013 0.896 11.816 0.1348 -0.8086 -1.0706 41755TIP3 OH281838 7.150 6.487 4.227 -0.1222 0.0431 -0.4683 41755TIP3 H181839 7.101 6.441 4.158 -1.7080 1.1240 -0.1270 41755TIP3 H281840 7.132 6.437 4.306 -3.1912 1.9606 0.2244 41756TIP3 OH281841 7.565 1.388 2.218 0.7183 0.1615 0.1805 41756TIP3 H181842 7.610 1.347 2.292 1.3676 1.2462 0.4070 41756TIP3 H281843 7.535 1.472 2.251 -0.8423 -0.2247 -0.1984 41757TIP3 OH281844 2.094 2.499 0.161 0.1830 0.2209 -0.0574 41757TIP3 H181845 2.027 2.547 0.210 2.8274 2.5361 1.6529 41757TIP3 H281846 2.111 2.421 0.214 -2.6594 -1.7363 -1.7572 41758TIP3 OH281847 0.369 0.838 2.179 -0.2271 -0.0733 0.1255 41758TIP3 H181848 0.300 0.808 2.119 -0.3403 -1.5519 0.9417 41758TIP3 H281849 0.408 0.757 2.213 0.8222 0.7373 0.9256 41759TIP3 OH281850 10.370 9.523 0.726 -0.0575 0.0583 -0.1551 41759TIP3 H181851 10.370 9.619 0.723 1.7541 0.1700 1.6423 41759TIP3 H281852 10.279 9.499 0.706 0.0049 1.9715 -3.4400 41760TIP3 OH281853 8.230 1.993 9.706 -0.4377 0.2818 -0.0318 41760TIP3 H181854 8.309 2.011 9.757 0.2893 -0.0489 -0.9974 41760TIP3 H281855 8.216 1.899 9.716 -0.0227 0.1285 -0.7820 41761TIP3 OH281856 0.991 10.764 10.918 -0.2010 -0.1352 0.1625 41761TIP3 H181857 0.917 10.796 10.969 -0.2159 -0.8011 0.5756 41761TIP3 H281858 1.038 10.843 10.892 -1.1692 0.3138 -0.2935 41762TIP3 OH281859 8.512 8.983 2.544 0.0735 -0.4176 -0.4199 41762TIP3 H181860 8.532 8.895 2.576 -3.0660 -0.5882 1.5531 41762TIP3 H281861 8.458 9.022 2.613 0.5571 2.7533 -1.6465 41763TIP3 OH281862 4.078 10.801 10.830 0.5050 0.1940 0.3050 41763TIP3 H181863 4.149 10.738 10.815 1.5254 1.0983 1.1605 41763TIP3 H281864 4.007 10.748 10.865 0.4792 -0.8423 -1.2264 41764TIP3 OH281865 6.710 0.048 11.699 0.6013 -0.4801 -0.2598 41764TIP3 H181866 6.618 0.053 11.724 0.7588 -0.2411 0.2949 41764TIP3 H281867 6.730 0.134 11.662 0.0300 -1.2534 -2.4697 41765TIP3 OH281868 6.040 7.403 12.744 0.3039 -0.0451 0.2594 41765TIP3 H181869 5.993 7.486 12.752 -0.4399 -0.4150 -0.1794 41765TIP3 H281870 5.973 7.336 12.756 0.6862 -0.5830 -0.5286 41766TIP3 OH281871 4.620 1.794 4.824 -0.5667 -0.0596 -0.1523 41766TIP3 H181872 4.650 1.723 4.881 -1.2398 1.1329 1.7829 41766TIP3 H281873 4.566 1.849 4.881 0.0835 2.1021 -1.5253 41767TIP3 OH281874 5.389 9.184 4.909 -0.1188 0.2024 -0.4573 41767TIP3 H181875 5.390 9.164 4.815 0.0212 0.6193 -0.5482 41767TIP3 H281876 5.337 9.114 4.948 0.7403 -0.6011 -0.6977 41768TIP3 OH281877 1.097 1.087 3.540 0.6417 0.4013 0.3410 41768TIP3 H181878 1.034 1.075 3.612 0.7118 -1.5576 0.1501 41768TIP3 H281879 1.114 1.181 3.538 -1.3964 0.8505 1.1555 41769TIP3 OH281880 7.147 3.749 12.621 -0.0858 0.3804 0.2731 41769TIP3 H181881 7.134 3.761 12.527 1.8520 -1.9193 -0.3649 41769TIP3 H281882 7.239 3.774 12.636 0.0943 -0.8012 1.2485 41770TIP3 OH281883 5.403 8.147 9.228 -0.3837 0.0602 0.2338 41770TIP3 H181884 5.413 8.201 9.150 -1.0142 2.1553 1.5068 41770TIP3 H281885 5.374 8.208 9.296 -0.1331 -1.7143 2.0496 41771TIP3 OH281886 3.077 7.161 9.120 -0.3004 -0.4469 -0.1787 41771TIP3 H181887 3.171 7.170 9.135 0.2295 -2.9885 -1.4278 41771TIP3 H281888 3.041 7.140 9.206 0.4947 -0.7363 0.0923 41772TIP3 OH281889 7.329 4.676 2.607 0.6786 0.3206 0.1271 41772TIP3 H181890 7.404 4.732 2.590 -1.0205 2.2786 -1.4664 41772TIP3 H281891 7.317 4.626 2.527 -0.0302 0.4438 0.1473 41773TIP3 OH281892 5.527 0.789 0.364 -0.1057 0.1320 0.2166 41773TIP3 H181893 5.509 0.873 0.407 -1.5156 -0.2381 0.4079 41773TIP3 H281894 5.500 0.723 0.429 0.9549 -0.4840 0.0603 41774TIP3 OH281895 6.040 0.192 10.600 0.1152 0.2166 -0.2474 41774TIP3 H181896 5.953 0.231 10.593 0.3865 1.0374 0.7947 41774TIP3 H281897 6.094 0.258 10.643 0.6164 -1.2259 1.4900 41775TIP3 OH281898 4.891 4.472 4.228 0.0522 -0.5310 -0.1664 41775TIP3 H181899 4.924 4.391 4.266 3.2526 0.1845 -1.1545 41775TIP3 H281900 4.884 4.532 4.303 1.0301 -0.7227 0.0907 41776TIP3 OH281901 7.373 2.434 0.642 0.0344 -0.1127 -0.1740 41776TIP3 H181902 7.280 2.419 0.659 0.0976 -0.2829 0.0177 41776TIP3 H281903 7.387 2.399 0.554 -0.2832 0.7323 -0.5734 41777TIP3 OH281904 1.751 5.836 3.705 -0.7202 -0.3439 -0.0059 41777TIP3 H181905 1.785 5.791 3.627 0.7763 0.7785 -0.0430 41777TIP3 H281906 1.659 5.853 3.684 -0.0749 0.9871 -2.0618 41778TIP3 OH281907 8.980 3.061 3.524 0.5238 -0.4599 0.1064 41778TIP3 H181908 8.912 3.012 3.478 -1.8223 0.6672 2.1244 41778TIP3 H281909 8.932 3.128 3.573 3.2993 1.8520 -0.0437 41779TIP3 OH281910 8.065 11.615 2.734 0.2531 0.3358 -0.1563 41779TIP3 H181911 8.121 11.631 2.810 1.1331 -0.3088 -0.6551 41779TIP3 H281912 8.034 11.526 2.745 -1.1168 0.8531 0.3776 41780TIP3 OH281913 11.699 5.695 2.685 0.1908 0.4365 0.4480 41780TIP3 H181914 11.793 5.683 2.699 0.4683 1.3564 -0.5038 41780TIP3 H281915 11.660 5.614 2.719 1.4125 -0.3738 0.0314 41781TIP3 OH281916 9.575 8.820 12.892 0.8149 -0.1310 -0.2927 41781TIP3 H181917 9.618 8.826 12.806 -1.4969 -0.0690 -1.5308 41781TIP3 H281918 9.613 8.743 12.933 1.3306 -0.7007 -1.7848 41782TIP3 OH281919 6.800 6.961 1.756 -0.1786 0.0881 0.6599 41782TIP3 H181920 6.842 6.944 1.672 -0.1275 -0.6205 0.8226 41782TIP3 H281921 6.743 7.036 1.739 -1.5788 -1.1680 -0.5047 41783TIP3 OH281922 4.457 5.364 3.842 -0.3384 0.0361 0.1020 41783TIP3 H181923 4.434 5.449 3.804 2.2741 0.9888 0.4322 41783TIP3 H281924 4.492 5.385 3.928 1.6687 -1.1828 -0.3581 41784TIP3 OH281925 10.689 8.955 8.637 -0.1238 0.0447 -0.1386 41784TIP3 H181926 10.727 8.958 8.725 -2.7982 1.5246 1.1037 41784TIP3 H281927 10.672 8.862 8.621 0.0360 -0.2112 1.0840 41785TIP3 OH281928 9.633 10.336 10.699 -0.9082 -0.2094 0.2675 41785TIP3 H181929 9.617 10.247 10.669 1.3792 -0.6630 0.2030 41785TIP3 H281930 9.658 10.327 10.791 -0.9055 0.3975 0.3351 41786TIP3 OH281931 2.151 2.856 11.566 -0.0267 -0.2109 -0.4672 41786TIP3 H181932 2.063 2.886 11.541 -0.6517 -0.4114 1.3550 41786TIP3 H281933 2.162 2.773 11.520 -1.0546 -0.4786 -0.2603 41787TIP3 OH281934 3.669 0.771 8.216 0.3468 -0.1026 0.3051 41787TIP3 H181935 3.632 0.833 8.154 -0.7685 -0.3225 0.7222 41787TIP3 H281936 3.645 0.685 8.182 1.7464 -0.3373 -0.1862 41788TIP3 OH281937 4.210 6.114 11.978 -0.1045 0.1281 0.2479 41788TIP3 H181938 4.188 6.033 11.932 -0.2605 0.9088 -1.1243 41788TIP3 H281939 4.157 6.112 12.057 0.8308 -1.6860 0.8942 41789TIP3 OH281940 6.659 5.399 9.115 -0.4681 -0.0184 0.1247 41789TIP3 H181941 6.675 5.314 9.073 -0.2284 0.6243 -1.1128 41789TIP3 H281942 6.746 5.435 9.130 -0.5818 0.2053 0.2522 41790TIP3 OH281943 5.509 4.994 9.624 -0.4846 -0.5704 0.1016 41790TIP3 H181944 5.508 4.961 9.534 0.6576 1.0254 -0.5430 41790TIP3 H281945 5.546 4.922 9.675 -1.0978 -1.4840 -0.6923 41791TIP3 OH281946 9.959 10.171 2.980 0.0851 -0.1222 -0.4278 41791TIP3 H181947 9.926 10.128 2.901 -0.2658 2.6910 -1.9422 41791TIP3 H281948 9.936 10.263 2.969 1.8656 0.7286 2.0091 41792TIP3 OH281949 1.378 3.625 9.962 -0.0676 0.1669 0.1829 41792TIP3 H181950 1.399 3.714 9.935 0.9419 -0.0530 0.1942 41792TIP3 H281951 1.457 3.574 9.941 -0.5966 -0.7048 0.2481 41793TIP3 OH281952 8.692 4.003 9.642 -0.1389 0.6240 -0.4309 41793TIP3 H181953 8.641 4.081 9.664 -1.6791 -0.0160 -1.5586 41793TIP3 H281954 8.759 4.034 9.582 1.8338 1.7382 2.1358 41794TIP3 OH281955 7.662 5.412 9.575 0.0655 0.0046 0.2249 41794TIP3 H181956 7.682 5.485 9.517 -0.3609 -0.0463 0.0086 41794TIP3 H281957 7.617 5.452 9.650 -0.9134 -0.1225 -0.2774 41795TIP3 OH281958 5.202 3.579 12.447 0.0286 0.3639 -0.3233 41795TIP3 H181959 5.274 3.574 12.510 -0.8724 -1.9957 0.6530 41795TIP3 H281960 5.140 3.641 12.487 0.4522 0.5805 0.0069 41796TIP3 OH281961 10.418 8.443 3.759 -0.0553 -0.0223 -0.2898 41796TIP3 H181962 10.351 8.472 3.820 0.3301 1.7191 -0.6439 41796TIP3 H281963 10.465 8.374 3.806 -2.2531 -1.5089 -0.1646 41797TIP3 OH281964 5.165 11.371 1.762 0.8162 -0.4582 -0.4255 41797TIP3 H181965 5.135 11.451 1.806 0.2258 0.3337 -2.1579 41797TIP3 H281966 5.126 11.299 1.812 -2.2696 0.4610 -1.2953 41798TIP3 OH281967 7.505 7.969 4.246 -0.9532 0.8209 0.7658 41798TIP3 H181968 7.570 7.990 4.180 -0.0854 -0.2835 1.2255 41798TIP3 H281969 7.421 7.975 4.200 -0.3442 -0.4882 -0.6093 41799TIP3 OH281970 3.296 6.884 0.705 0.2638 -0.1180 -0.5369 41799TIP3 H181971 3.333 6.939 0.637 -0.4747 -0.7801 -1.5114 41799TIP3 H281972 3.310 6.794 0.674 0.5615 -0.4528 0.5327 41800TIP3 OH281973 11.430 10.001 8.085 0.6303 -0.0099 0.0032 41800TIP3 H181974 11.345 10.029 8.050 0.4115 0.4428 0.8566 41800TIP3 H281975 11.495 10.048 8.032 0.3684 -0.6510 -0.9045 41801TIP3 OH281976 6.009 7.934 0.394 0.1948 -0.1034 0.0319 41801TIP3 H181977 6.023 7.862 0.456 -2.4030 0.7848 1.8253 41801TIP3 H281978 6.089 7.987 0.400 0.7593 -1.0425 1.2185 41802TIP3 OH281979 11.062 7.188 3.608 -0.4007 0.3723 0.1753 41802TIP3 H181980 11.030 7.158 3.692 -0.5318 0.5004 0.1706 41802TIP3 H281981 11.007 7.263 3.585 -0.1879 0.5129 0.1075 41803TIP3 OH281982 6.062 0.268 3.901 0.0997 -0.1889 0.7687 41803TIP3 H181983 6.020 0.222 3.828 0.3097 0.1165 0.4501 41803TIP3 H281984 6.132 0.208 3.928 0.5018 0.0223 0.2225 41804TIP3 OH281985 2.434 4.480 3.859 -0.1388 -0.0992 -0.4042 41804TIP3 H181986 2.513 4.477 3.806 -0.1753 0.3186 -0.4799 41804TIP3 H281987 2.363 4.488 3.796 -0.1431 1.0613 -0.2731 41805TIP3 OH281988 1.984 0.118 8.922 -0.0066 -0.0084 0.1222 41805TIP3 H181989 2.031 0.045 8.881 0.5826 0.1925 0.4262 41805TIP3 H281990 1.892 0.101 8.902 0.1996 -0.3211 -0.6317 41806TIP3 OH281991 3.737 5.574 10.507 -0.1241 -0.2526 -0.7971 41806TIP3 H181992 3.697 5.522 10.437 1.7466 -0.6346 -1.6475 41806TIP3 H281993 3.752 5.660 10.467 -0.9538 0.1951 -0.1752 41807TIP3 OH281994 2.787 6.709 10.942 0.1708 -0.3631 -0.1549 41807TIP3 H181995 2.818 6.630 10.897 0.2674 0.4269 -1.5349 41807TIP3 H281996 2.700 6.685 10.974 -0.0206 -0.8775 -1.0183 41808TIP3 OH281997 10.311 2.001 2.276 0.0496 0.1555 -0.1279 41808TIP3 H181998 10.347 1.933 2.218 1.7167 1.2985 -0.5037 41808TIP3 H281999 10.353 1.986 2.360 -1.0071 -0.3979 0.3190 41809TIP3 OH282000 8.778 6.039 0.175 -0.2606 -0.0483 0.9346 41809TIP3 H182001 8.714 6.054 0.106 0.2540 -1.7186 0.0324 41809TIP3 H282002 8.780 5.943 0.185 2.1920 -0.0655 0.8315 41810TIP3 OH282003 3.894 4.418 0.862 0.1381 -0.1903 -0.1759 41810TIP3 H182004 3.975 4.467 0.873 -0.0608 -0.1983 1.4444 41810TIP3 H282005 3.923 4.327 0.848 0.4079 -0.1149 -0.1029 41811TIP3 OH282006 8.088 2.127 9.232 0.0845 0.1936 -0.2934 41811TIP3 H182007 8.094 2.035 9.257 0.9923 -0.3932 -2.4575 41811TIP3 H282008 8.105 2.175 9.313 0.0751 -1.5316 0.7764 41812TIP3 OH282009 5.595 3.587 2.688 0.1358 -0.0473 0.2624 41812TIP3 H182010 5.559 3.597 2.600 -1.3036 -0.8601 0.7232 41812TIP3 H282011 5.690 3.584 2.675 -0.1001 -1.8278 -1.4482 41813TIP3 OH282012 2.049 0.051 1.442 0.2843 -0.0669 -0.9600 41813TIP3 H182013 2.042 0.143 1.467 1.7942 0.0543 -0.9169 41813TIP3 H282014 1.967 0.033 1.396 -0.4540 1.0224 -0.1334 41814TIP3 OH282015 4.592 11.416 1.096 -0.1542 -0.3858 0.1448 41814TIP3 H182016 4.570 11.504 1.126 2.3384 0.2910 0.1699 41814TIP3 H282017 4.601 11.364 1.176 0.3174 -0.1545 0.2448 41815TIP3 OH282018 1.845 11.216 4.619 -0.6901 0.1080 0.2283 41815TIP3 H182019 1.848 11.168 4.702 -0.8247 -0.4978 -0.1087 41815TIP3 H282020 1.837 11.148 4.552 0.6178 0.5171 -0.3801 41816TIP3 OH282021 1.497 5.575 3.116 -0.3860 0.0388 -0.6880 41816TIP3 H182022 1.550 5.648 3.083 3.1268 -1.7109 0.5014 41816TIP3 H282023 1.490 5.515 3.042 0.5197 -0.3147 -0.4995 41817TIP3 OH282024 10.152 5.397 9.505 0.9334 0.0428 -0.6336 41817TIP3 H182025 10.183 5.481 9.471 1.7906 -0.2117 -0.4875 41817TIP3 H282026 10.207 5.332 9.462 -0.6440 -0.5699 -1.8415 41818TIP3 OH282027 4.625 7.332 11.012 0.3034 -0.0762 -0.8546 41818TIP3 H182028 4.626 7.425 10.987 2.6620 0.0928 -0.4296 41818TIP3 H282029 4.657 7.332 11.103 0.5151 -1.3087 -0.9129 41819TIP3 OH282030 1.184 6.349 11.482 0.5387 0.7021 0.0381 41819TIP3 H182031 1.172 6.419 11.546 0.0061 -0.3756 1.1469 41819TIP3 H282032 1.100 6.305 11.478 1.2601 -0.7602 0.4302 41820TIP3 OH282033 2.862 8.282 1.834 -0.4265 -0.0315 0.0692 41820TIP3 H182034 2.957 8.294 1.824 -0.3937 0.6793 1.0697 41820TIP3 H282035 2.835 8.236 1.755 0.2470 2.5000 -1.7648 41821TIP3 OH282036 7.266 4.145 8.781 -0.1402 -0.2522 0.4546 41821TIP3 H182037 7.319 4.071 8.811 0.8093 -0.0672 -0.7103 41821TIP3 H282038 7.186 4.104 8.746 0.4699 -0.7511 -0.3804 41822TIP3 OH282039 5.204 1.557 3.015 0.0057 0.8099 0.1786 41822TIP3 H182040 5.204 1.462 3.003 0.1778 0.7738 0.4653 41822TIP3 H282041 5.117 1.585 2.987 0.0978 0.6194 -0.3164 41823TIP3 OH282042 7.393 1.704 10.434 -0.4870 -0.4170 -0.2783 41823TIP3 H182043 7.353 1.745 10.358 -1.9777 -2.1044 -0.4880 41823TIP3 H282044 7.487 1.701 10.414 -0.7492 -0.0155 -1.6279 41824TIP3 OH282045 8.608 8.658 9.711 -0.8669 0.3406 -0.0758 41824TIP3 H182046 8.674 8.663 9.780 -0.1211 0.7369 -0.8034 41824TIP3 H282047 8.575 8.568 9.717 -0.6394 0.2953 0.6258 41825TIP3 OH282048 10.408 9.548 2.926 0.1967 -0.2874 -0.1245 41825TIP3 H182049 10.379 9.610 2.993 0.4218 -2.4322 2.1313 41825TIP3 H282050 10.341 9.553 2.858 -2.2689 -0.7571 2.0994 41826TIP3 OH282051 4.266 7.366 4.000 -0.4088 0.8364 -0.1633 41826TIP3 H182052 4.353 7.387 3.966 -0.4142 -2.1356 -2.4618 41826TIP3 H282053 4.207 7.422 3.950 0.0183 1.2381 -0.2303 41827TIP3 OH282054 5.035 1.801 11.960 1.0893 -0.3660 0.2176 41827TIP3 H182055 5.043 1.721 12.011 1.5319 -0.6949 -0.3633 41827TIP3 H282056 4.973 1.855 12.009 1.9611 -0.4217 1.4230 41828TIP3 OH282057 9.357 9.564 3.505 -0.5516 0.4171 0.5857 41828TIP3 H182058 9.414 9.602 3.438 -0.4160 2.6292 1.8643 41828TIP3 H282059 9.318 9.488 3.463 1.1488 0.5102 -1.2803 41829TIP3 OH282060 5.697 4.834 12.499 0.3692 -0.0057 -0.3986 41829TIP3 H182061 5.667 4.753 12.539 -0.5052 -1.0835 -2.9892 41829TIP3 H282062 5.631 4.899 12.525 -0.6850 -0.8786 -0.8014 41830TIP3 OH282063 5.687 11.633 1.805 0.7090 0.3501 0.0265 41830TIP3 H182064 5.621 11.563 1.806 2.3107 -1.2383 -0.2349 41830TIP3 H282065 5.638 11.711 1.780 -1.0114 -0.8226 -0.4864 41831TIP3 OH282066 10.019 4.114 11.271 -0.5166 -0.0193 0.6470 41831TIP3 H182067 10.069 4.110 11.353 -0.5539 -0.7482 0.6405 41831TIP3 H282068 9.932 4.083 11.294 -0.8118 0.7212 0.5383 41832TIP3 OH282069 8.665 4.646 2.892 0.3009 0.0362 -0.3445 41832TIP3 H182070 8.687 4.555 2.870 1.9192 -0.0299 1.3153 41832TIP3 H282071 8.727 4.699 2.843 -0.9823 0.3261 -1.7267 41833TIP3 OH282072 5.975 7.924 11.951 0.3954 0.1264 -0.1053 41833TIP3 H182073 5.881 7.943 11.945 0.0534 -0.3311 2.6263 41833TIP3 H282074 6.017 8.010 11.950 -0.0102 0.3329 -1.4215 41834TIP3 OH282075 7.555 7.164 0.808 -0.0524 0.6533 0.0915 41834TIP3 H182076 7.462 7.186 0.814 -0.6237 -1.0230 -1.6968 41834TIP3 H282077 7.577 7.178 0.716 1.8855 2.3556 0.7421 41835TIP3 OH282078 5.644 3.469 9.312 -0.3508 0.0720 -0.4046 41835TIP3 H182079 5.611 3.384 9.340 -3.2189 0.4931 -2.0979 41835TIP3 H282080 5.640 3.466 9.216 2.3362 1.1204 -0.6251 41836TIP3 OH282081 10.334 9.035 11.570 -0.1440 0.0744 0.3677 41836TIP3 H182082 10.366 9.124 11.555 -0.9561 0.0364 -2.2663 41836TIP3 H282083 10.239 9.041 11.555 -0.6701 -0.7511 2.9246 41837TIP3 OH282084 1.877 5.194 4.375 0.6886 0.1646 0.4363 41837TIP3 H182085 1.797 5.148 4.403 0.4209 0.5554 0.3244 41837TIP3 H282086 1.851 5.241 4.296 0.9558 0.5208 0.5592 41838TIP3 OH282087 4.518 9.632 8.690 0.2702 0.1599 0.3064 41838TIP3 H182088 4.504 9.620 8.783 1.1206 1.5095 0.6373 41838TIP3 H282089 4.455 9.573 8.648 -1.4103 0.8850 1.7136 41839TIP3 OH282090 11.321 0.831 2.603 -0.0817 -0.3824 -0.2680 41839TIP3 H182091 11.410 0.799 2.591 0.4672 1.0441 -0.1261 41839TIP3 H282092 11.331 0.917 2.644 -1.5261 -0.2330 -0.1655 41840TIP3 OH282093 9.050 2.101 4.191 0.1072 -0.2500 -0.0360 41840TIP3 H182094 9.125 2.042 4.199 1.5997 1.3728 -1.4039 41840TIP3 H282095 9.056 2.157 4.268 -1.5018 -1.9526 1.4429 41841TIP3 OH282096 6.223 7.423 10.311 0.3471 0.7028 -0.3358 41841TIP3 H182097 6.225 7.518 10.325 -1.2519 0.9972 -1.8551 41841TIP3 H282098 6.166 7.389 10.380 0.1353 0.9682 -0.3813 41842TIP3 OH282099 0.310 0.712 10.978 0.2637 -0.2982 -0.2955 41842TIP3 H182100 0.316 0.786 10.918 0.9942 -0.0459 0.0771 41842TIP3 H282101 0.353 0.639 10.932 1.4448 0.0760 0.1821 41843TIP3 OH282102 1.336 2.438 4.174 -0.1081 -0.0523 -0.3154 41843TIP3 H182103 1.361 2.517 4.221 -1.1491 -0.4973 1.0502 41843TIP3 H282104 1.333 2.370 4.241 -1.7708 -0.6999 -0.9808 41844TIP3 OH282105 10.212 6.863 1.290 0.1428 -0.3122 -0.1672 41844TIP3 H182106 10.129 6.883 1.331 -0.1464 0.8865 -1.2650 41844TIP3 H282107 10.276 6.918 1.336 -0.4858 2.6032 -2.4728 41845TIP3 OH282108 9.174 1.580 9.300 0.4150 -0.1929 0.2937 41845TIP3 H182109 9.103 1.568 9.362 0.0754 -1.8608 -0.3416 41845TIP3 H282110 9.237 1.511 9.323 1.0757 0.2481 -0.1492 41846TIP3 OH282111 7.190 2.816 3.629 -0.8162 0.1758 0.8223 41846TIP3 H182112 7.210 2.897 3.582 -1.0925 0.0894 0.5507 41846TIP3 H282113 7.132 2.843 3.700 -0.1662 0.3502 1.2946 41847TIP3 OH282114 2.611 7.502 9.760 0.0990 -0.0149 0.2187 41847TIP3 H182115 2.535 7.452 9.789 -1.6568 2.1892 -0.2485 41847TIP3 H282116 2.647 7.451 9.688 0.7127 -2.4091 2.1159 41848TIP3 OH282117 5.517 10.962 11.248 0.2611 -0.0839 0.4988 41848TIP3 H182118 5.582 10.976 11.317 -0.6100 1.1944 1.1099 41848TIP3 H282119 5.514 10.867 11.237 2.1369 -0.1832 0.5208 41849TIP3 OH282120 6.938 4.555 2.145 0.1620 -0.0615 -0.0598 41849TIP3 H182121 7.014 4.613 2.141 -1.4147 2.1733 0.6601 41849TIP3 H282122 6.884 4.580 2.071 -0.0460 -1.4496 -0.4128 41850TIP3 OH282123 11.875 8.834 10.872 -0.2338 0.4726 0.1105 41850TIP3 H182124 11.805 8.770 10.862 -0.0969 0.5655 -1.6954 41850TIP3 H282125 11.860 8.872 10.958 -2.7967 0.9511 -0.4791 41851TIP3 OH282126 6.297 2.571 4.212 0.3418 0.1265 0.0364 41851TIP3 H182127 6.214 2.611 4.238 0.8564 -0.1189 2.1906 41851TIP3 H282128 6.345 2.642 4.169 -1.2106 0.0830 -1.9692 41852TIP3 OH282129 9.103 1.041 12.233 0.0372 0.2640 0.3575 41852TIP3 H182130 9.037 1.082 12.289 -0.7195 -0.1045 -0.2584 41852TIP3 H282131 9.112 1.101 12.159 -1.2974 -0.7926 -0.7003 41853TIP3 OH282132 6.331 2.670 10.964 0.2363 0.3702 -0.1747 41853TIP3 H182133 6.256 2.619 10.995 1.4867 -1.3416 0.1972 41853TIP3 H282134 6.403 2.642 11.021 1.7888 -0.1613 -2.2940 41854TIP3 OH282135 5.371 10.396 11.832 0.2913 -0.0202 -0.0604 41854TIP3 H182136 5.373 10.448 11.752 0.9828 -1.3476 -0.9473 41854TIP3 H282137 5.434 10.325 11.816 -1.6736 -2.0092 0.4517 41855TIP3 OH282138 8.343 0.111 0.779 -0.8791 -0.2159 0.0721 41855TIP3 H182139 8.318 0.163 0.855 -1.1015 -2.3600 1.5498 41855TIP3 H282140 8.339 0.173 0.705 0.1671 2.1355 1.8735 41856TIP3 OH282141 1.000 8.044 0.241 0.0589 -0.2312 0.4742 41856TIP3 H182142 0.990 8.131 0.282 1.6651 -0.5324 1.5950 41856TIP3 H282143 1.067 8.056 0.175 -0.1713 -0.4878 0.1930 41857TIP3 OH282144 4.887 5.018 2.185 0.1126 -0.0497 0.3842 41857TIP3 H182145 4.965 5.062 2.219 -0.0672 0.7156 -0.1814 41857TIP3 H282146 4.908 4.925 2.189 0.9545 0.1430 0.4757 41858TIP3 OH282147 7.802 9.402 10.171 0.1565 0.4869 0.2892 41858TIP3 H182148 7.751 9.416 10.251 -1.4174 -0.3953 -0.5147 41858TIP3 H282149 7.762 9.462 10.108 0.6128 0.3180 -0.1612 41859TIP3 OH282150 1.182 6.927 2.695 -0.0268 -0.6448 0.0706 41859TIP3 H182151 1.087 6.937 2.689 0.1242 1.2386 0.0799 41859TIP3 H282152 1.213 6.937 2.606 0.1244 -2.2967 -0.0920 41860TIP3 OH282153 4.241 10.672 12.831 -0.0421 -0.2560 0.4902 41860TIP3 H182154 4.193 10.613 12.773 0.9701 -0.8703 0.2395 41860TIP3 H282155 4.236 10.631 12.917 0.5589 -0.6602 0.3399 41861TIP3 OH282156 11.716 11.113 2.494 0.6687 -0.3547 0.3362 41861TIP3 H182157 11.779 11.178 2.522 2.3070 -1.2972 -1.0254 41861TIP3 H282158 11.696 11.134 2.403 0.8191 -1.4159 0.0369 41862TIP3 OH282159 3.514 11.647 8.619 0.0011 -0.7862 0.3742 41862TIP3 H182160 3.453 11.576 8.600 0.0850 -1.0360 1.0413 41862TIP3 H282161 3.601 11.609 8.606 0.0358 -0.6194 0.0945 41863TIP3 OH282162 3.841 9.526 4.910 0.0184 0.0567 0.6101 41863TIP3 H182163 3.806 9.481 4.987 -1.6350 2.1576 1.1613 41863TIP3 H282164 3.848 9.617 4.936 -0.5663 0.8401 -1.7340 41864TIP3 OH282165 7.883 4.289 3.484 0.0018 0.4283 0.0318 41864TIP3 H182166 7.920 4.229 3.419 -1.1985 -0.2527 -0.0490 41864TIP3 H282167 7.838 4.355 3.432 -0.7694 0.0073 0.1478 41865TIP3 OH282168 7.125 5.473 10.422 0.7547 0.1107 -0.2155 41865TIP3 H182169 7.210 5.509 10.397 -0.2343 1.3098 -2.0347 41865TIP3 H282170 7.084 5.542 10.474 1.1335 -0.7771 1.3684 41866TIP3 OH282171 4.484 9.608 10.603 0.0201 0.3228 0.1491 41866TIP3 H182172 4.480 9.604 10.507 0.5033 0.4240 0.1203 41866TIP3 H282173 4.553 9.672 10.621 -1.3145 1.6842 0.5746 41867TIP3 OH282174 3.942 8.924 10.734 0.0135 -0.2342 -0.0368 41867TIP3 H182175 3.861 8.891 10.774 -0.5847 -0.6115 -1.4826 41867TIP3 H282176 3.912 8.978 10.661 1.0712 -0.2742 -0.5183 41868TIP3 OH282177 3.815 6.365 0.198 -0.2624 -0.0313 -0.8889 41868TIP3 H182178 3.734 6.314 0.197 -0.5062 0.3472 -0.5455 41868TIP3 H282179 3.864 6.333 0.122 1.3641 -3.6679 1.3895 41869TIP3 OH282180 9.268 8.604 3.501 -0.0530 -0.0588 0.3739 41869TIP3 H182181 9.299 8.669 3.437 -1.1920 -0.5436 -0.7197 41869TIP3 H282182 9.263 8.652 3.584 -1.2044 1.3886 -0.4782 41870TIP3 OH282183 6.778 2.138 0.212 -0.2558 -0.0604 0.3793 41870TIP3 H182184 6.865 2.106 0.237 0.0628 -1.1378 -1.8735 41870TIP3 H282185 6.718 2.089 0.268 0.5503 0.7038 1.9712 41871TIP3 OH282186 1.783 5.100 9.580 -0.3022 -0.8652 -0.4540 41871TIP3 H182187 1.761 5.186 9.545 1.5039 -0.6422 -1.1755 41871TIP3 H282188 1.877 5.092 9.565 0.2620 -1.5571 2.6146 41872TIP3 OH282189 10.844 9.181 0.304 -0.5578 0.3063 -0.3540 41872TIP3 H182190 10.825 9.088 0.304 1.9142 -0.2758 -0.1405 41872TIP3 H282191 10.820 9.211 0.392 -0.9095 -0.2236 -0.2646 41873TIP3 OH282192 5.944 3.680 8.816 0.2714 -0.0696 -0.2275 41873TIP3 H182193 6.012 3.744 8.838 -0.6427 1.0404 -0.6024 41873TIP3 H282194 5.866 3.732 8.797 0.2053 -1.0732 -3.2627 41874TIP3 OH282195 2.759 3.940 0.167 -0.2992 -0.4855 0.1684 41874TIP3 H182196 2.844 3.951 0.211 -1.1270 1.9959 1.3229 41874TIP3 H282197 2.710 3.881 0.224 -0.3948 0.5552 1.2121 41875TIP3 OH282198 1.395 9.232 1.177 0.2311 -0.0846 -0.2210 41875TIP3 H182199 1.342 9.245 1.256 -0.7940 -0.3243 -0.8498 41875TIP3 H282200 1.484 9.258 1.203 -0.1517 0.1513 0.9096 41876TIP3 OH282201 3.086 8.736 0.676 -0.4896 0.0491 0.0107 41876TIP3 H182202 3.138 8.657 0.692 1.5324 1.2315 -0.4342 41876TIP3 H282203 3.021 8.736 0.747 0.1953 -1.4156 0.6898 41877TIP3 OH282204 0.121 7.246 9.781 -0.8107 0.3932 0.7592 41877TIP3 H182205 0.157 7.228 9.694 0.5334 0.7740 1.2280 41877TIP3 H282206 0.055 7.314 9.765 -0.8034 0.2329 0.0002 41878TIP3 OH282207 3.089 2.420 2.486 0.2475 -0.1085 -0.2440 41878TIP3 H182208 3.091 2.424 2.582 -0.3550 2.8423 -0.2731 41878TIP3 H282209 2.999 2.395 2.465 -0.8257 3.0343 0.0480 41879TIP3 OH282210 0.287 6.485 1.275 -0.0771 0.8531 -1.0375 41879TIP3 H182211 0.233 6.505 1.198 -0.0739 2.4604 -0.6642 41879TIP3 H282212 0.347 6.559 1.282 1.6842 -0.5062 -0.9794 41880TIP3 OH282213 2.406 2.925 9.780 -0.1216 0.0354 0.7454 41880TIP3 H182214 2.495 2.933 9.815 -0.0939 -2.0964 1.3439 41880TIP3 H282215 2.350 2.941 9.856 -0.2624 1.1128 0.4270 41881TIP3 OH282216 7.144 10.394 3.911 -0.2824 0.1958 -0.4909 41881TIP3 H182217 7.134 10.486 3.887 -0.9692 0.9187 2.2392 41881TIP3 H282218 7.059 10.355 3.891 -0.5145 0.5449 -0.2073 41882TIP3 OH282219 8.513 4.936 4.536 -0.2786 0.2757 -0.3794 41882TIP3 H182220 8.530 4.993 4.612 1.3610 0.1289 -0.5882 41882TIP3 H282221 8.498 4.850 4.574 -0.8437 0.4690 -0.1563 41883TIP3 OH282222 2.316 1.083 2.988 -0.0225 0.3250 -0.2595 41883TIP3 H182223 2.394 1.113 3.034 0.2105 0.4296 -0.7148 41883TIP3 H282224 2.320 0.988 2.994 0.2223 0.3244 -0.4128 41884TIP3 OH282225 1.207 1.849 0.805 -0.1863 -0.3353 -0.2779 41884TIP3 H182226 1.189 1.898 0.885 -0.8465 -1.3741 0.2306 41884TIP3 H282227 1.291 1.885 0.774 -0.3677 0.6997 0.3735 41885TIP3 OH282228 1.855 3.104 3.016 0.4291 -0.0658 0.4258 41885TIP3 H182229 1.896 3.111 3.102 -0.4406 1.3516 0.7673 41885TIP3 H282230 1.766 3.073 3.035 0.1116 0.6179 0.0898 41886TIP3 OH282231 9.677 3.509 11.225 0.2527 -0.1600 -0.1479 41886TIP3 H182232 9.595 3.541 11.188 0.2808 1.1845 0.8598 41886TIP3 H282233 9.651 3.443 11.290 0.1730 -2.0343 -1.9841 41887TIP3 OH282234 6.664 7.859 1.016 -0.5712 -0.3449 -0.1003 41887TIP3 H182235 6.731 7.816 0.962 -0.5233 0.7161 -0.9124 41887TIP3 H282236 6.695 7.846 1.106 0.1326 -0.8513 -0.3997 41888TIP3 OH282237 4.821 9.911 10.744 0.3598 0.0647 -1.0045 41888TIP3 H182238 4.916 9.905 10.753 0.1590 0.1212 1.7079 41888TIP3 H282239 4.801 10.004 10.751 -0.1186 -0.1785 2.4209 41889TIP3 OH282240 2.704 10.775 11.711 -0.4598 -0.5894 -0.5105 41889TIP3 H182241 2.609 10.758 11.707 -0.5877 -0.5208 1.2764 41889TIP3 H282242 2.711 10.870 11.711 -0.5257 -0.5644 0.9759 41890TIP3 OH282243 6.533 4.833 12.083 -0.3972 -0.4210 -0.3740 41890TIP3 H182244 6.572 4.919 12.102 2.4475 -1.6970 0.0726 41890TIP3 H282245 6.526 4.791 12.168 -0.0885 -1.2809 -0.7637 41891TIP3 OH282246 6.830 4.804 12.311 0.0915 -0.0364 0.2423 41891TIP3 H182247 6.829 4.856 12.392 -2.6230 -0.1511 0.3786 41891TIP3 H282248 6.740 4.773 12.302 -0.1565 1.3061 -3.6969 41892TIP3 OH282249 7.765 1.598 11.550 0.4160 -0.1144 0.7133 41892TIP3 H182250 7.808 1.614 11.634 1.0723 1.6033 0.0878 41892TIP3 H282251 7.752 1.503 11.547 2.1719 -0.4244 1.8807 41893TIP3 OH282252 11.934 2.453 0.765 0.0278 -0.2156 -0.3535 41893TIP3 H182253 11.950 2.384 0.829 0.4532 0.4082 0.2163 41893TIP3 H282254 11.861 2.420 0.712 -0.2795 -0.7618 0.4029 41894TIP3 OH282255 5.698 8.016 4.714 0.2050 0.0306 -0.3057 41894TIP3 H182256 5.652 8.047 4.635 0.8571 0.4384 -0.5292 41894TIP3 H282257 5.694 7.921 4.709 1.1468 0.0314 -1.3796 41895TIP3 OH282258 2.327 7.908 1.645 -0.4837 0.4517 -0.3520 41895TIP3 H182259 2.250 7.850 1.645 0.8720 -1.4700 -0.8389 41895TIP3 H282260 2.323 7.954 1.729 -1.9288 0.0946 -0.1931 41896TIP3 OH282261 5.667 5.221 3.542 -0.1044 -0.1200 0.1641 41896TIP3 H182262 5.719 5.266 3.609 -0.9486 -0.4458 1.0669 41896TIP3 H282263 5.663 5.130 3.572 0.1902 -0.4549 -0.7739 41897TIP3 OH282264 11.721 1.239 9.370 -0.4975 -0.0306 -0.4603 41897TIP3 H182265 11.801 1.191 9.392 0.1860 1.0296 -0.5492 41897TIP3 H282266 11.651 1.190 9.413 0.1101 -1.3427 -0.9142 41898TIP3 OH282267 3.918 0.883 10.954 0.2135 -0.2070 0.2220 41898TIP3 H182268 3.980 0.873 10.882 0.3150 0.3762 0.2177 41898TIP3 H282269 3.972 0.902 11.031 0.0432 0.4589 0.1879 41899TIP3 OH282270 4.541 10.031 3.572 0.0125 -1.0375 -0.1679 41899TIP3 H182271 4.580 10.088 3.506 -4.8779 3.3518 0.0895 41899TIP3 H282272 4.605 10.030 3.644 2.3504 0.1036 -2.0874 41900TIP3 OH282273 8.865 5.102 8.771 -0.3441 0.0392 -0.1268 41900TIP3 H182274 8.948 5.081 8.814 0.1386 -0.3934 -1.2174 41900TIP3 H282275 8.846 5.192 8.799 0.4363 0.1067 0.2272 41901TIP3 OH282276 8.831 2.604 12.640 0.1339 0.3185 -0.4327 41901TIP3 H182277 8.790 2.645 12.564 -0.0521 -0.0943 -0.5572 41901TIP3 H282278 8.761 2.599 12.705 0.3418 0.8444 -0.1591 41902TIP3 OH282279 10.600 3.879 2.971 -0.3279 0.1887 -0.2824 41902TIP3 H182280 10.658 3.841 2.905 0.2412 0.4717 0.0524 41902TIP3 H282281 10.578 3.805 3.028 -0.4115 0.0527 -0.4881 41903TIP3 OH282282 4.621 6.304 3.794 0.4369 0.3916 -0.0927 41903TIP3 H182283 4.635 6.213 3.765 0.4074 0.5955 -0.7595 41903TIP3 H282284 4.709 6.337 3.812 1.3398 2.2174 -5.8820 41904TIP3 OH282285 6.173 6.590 9.217 -0.0516 0.5186 0.3002 41904TIP3 H182286 6.244 6.635 9.261 0.4333 0.2214 -0.1697 41904TIP3 H282287 6.155 6.513 9.271 -0.6898 1.1129 0.9501 41905TIP3 OH282288 1.523 0.183 8.690 -0.0388 -0.6824 -0.4500 41905TIP3 H182289 1.578 0.109 8.715 -1.6882 -1.5968 0.6948 41905TIP3 H282290 1.457 0.145 8.631 0.4097 0.3552 -1.6890 41906TIP3 OH282291 6.111 9.826 9.546 -0.0688 -0.2639 0.1685 41906TIP3 H182292 6.152 9.849 9.630 -0.4696 -0.0529 0.3092 41906TIP3 H282293 6.017 9.830 9.564 -0.1634 0.2519 -0.4147 41907TIP3 OH282294 4.439 3.890 3.708 -0.0580 0.1471 -0.5103 41907TIP3 H182295 4.532 3.893 3.684 -0.2920 -1.9712 -1.9791 41907TIP3 H282296 4.438 3.854 3.796 0.5412 1.5700 0.1086 41908TIP3 OH282297 9.122 0.849 2.249 -0.4476 -0.5712 0.4155 41908TIP3 H182298 9.088 0.900 2.176 1.2654 -0.5829 -0.4600 41908TIP3 H282299 9.091 0.894 2.327 -0.8216 0.5071 -0.3365 41909TIP3 OH282300 0.757 3.525 11.884 -0.5072 0.4939 0.1974 41909TIP3 H182301 0.678 3.578 11.878 -0.6008 0.2007 -2.5610 41909TIP3 H282302 0.726 3.435 11.873 0.1806 0.3897 -1.1166 41910TIP3 OH282303 10.340 9.400 0.084 0.1260 -0.3219 -0.5558 41910TIP3 H182304 10.378 9.399 -0.004 1.0433 -0.1900 -0.1713 41910TIP3 H282305 10.415 9.393 0.143 -0.3580 0.8131 0.2416 41911TIP3 OH282306 6.193 0.247 10.332 0.3724 0.9285 0.4943 41911TIP3 H182307 6.112 0.282 10.294 0.3424 0.0449 -0.2854 41911TIP3 H282308 6.172 0.231 10.424 -1.0249 -1.2588 -0.1372 41912TIP3 OH282309 6.755 7.302 11.738 -0.0973 -0.0667 0.0231 41912TIP3 H182310 6.708 7.385 11.749 -2.3753 -1.4637 1.6748 41912TIP3 H282311 6.794 7.308 11.651 -2.9757 1.4333 -1.3075 41913TIP3 OH282312 10.578 1.152 1.281 -0.0257 -0.1816 -0.4914 41913TIP3 H182313 10.516 1.175 1.212 1.0618 3.1508 -0.5185 41913TIP3 H282314 10.638 1.089 1.239 -1.2073 -0.6352 -1.5643 41914TIP3 OH282315 9.845 1.640 10.262 -0.3873 0.0235 0.0530 41914TIP3 H182316 9.822 1.547 10.252 -1.4415 0.3490 -0.7805 41914TIP3 H282317 9.794 1.670 10.337 1.5000 -0.5167 1.6445 41915TIP3 OH282318 8.348 5.123 0.158 -0.2036 0.4270 0.4611 41915TIP3 H182319 8.353 5.216 0.180 -1.6523 0.3778 1.1061 41915TIP3 H282320 8.384 5.117 0.070 -2.4297 2.0145 -0.6390 41916TIP3 OH282321 8.843 2.963 2.848 0.2393 0.1670 -0.3727 41916TIP3 H182322 8.874 2.873 2.840 0.7492 0.3124 -0.1150 41916TIP3 H282323 8.894 2.999 2.921 -1.7811 -0.0974 1.2420 41917TIP3 OH282324 9.503 8.102 9.579 -0.1406 -0.6975 -0.5294 41917TIP3 H182325 9.536 8.014 9.564 -0.9205 -0.7831 -1.9127 41917TIP3 H282326 9.457 8.124 9.499 -2.1631 -0.0037 0.7552 41918TIP3 OH282327 9.802 11.187 11.745 0.1780 -0.4912 -0.4046 41918TIP3 H182328 9.708 11.202 11.757 -0.2727 -3.0353 -0.1548 41918TIP3 H282329 9.825 11.238 11.667 -1.5547 -0.2895 -0.8236 41919TIP3 OH282330 7.780 1.647 8.961 0.4074 0.3814 -0.2395 41919TIP3 H182331 7.745 1.725 8.917 0.2511 -0.8457 -2.4744 41919TIP3 H282332 7.862 1.676 9.000 0.6239 1.5687 -1.4890 41920TIP3 OH282333 5.227 4.878 9.411 -0.1685 -0.4637 0.2531 41920TIP3 H182334 5.283 4.932 9.355 -0.9106 -0.3040 -0.3516 41920TIP3 H282335 5.160 4.938 9.443 0.3658 -0.5091 1.5024 41921TIP3 OH282336 11.524 8.446 12.858 0.4472 0.2299 -0.1083 41921TIP3 H182337 11.456 8.417 12.920 0.7006 -0.0739 0.0320 41921TIP3 H282338 11.604 8.405 12.889 0.6845 0.5267 -0.3203 41922TIP3 OH282339 5.181 0.078 10.040 0.5242 0.8126 1.0896 41922TIP3 H182340 5.201 0.103 9.950 2.0966 0.2160 1.2446 41922TIP3 H282341 5.123 0.002 10.031 -0.6159 1.7158 0.6130 41923TIP3 OH282342 2.531 6.922 12.732 -0.5023 0.9227 -0.2669 41923TIP3 H182343 2.475 6.989 12.693 -0.0220 1.1261 -0.6144 41923TIP3 H282344 2.617 6.965 12.741 -0.0138 0.1501 -1.0993 41924TIP3 OH282345 10.629 2.569 8.094 0.0417 -0.0612 0.3662 41924TIP3 H182346 10.641 2.480 8.061 1.0215 0.7223 -1.5391 41924TIP3 H282347 10.716 2.609 8.088 0.1738 0.3534 3.4832 41925TIP3 OH282348 9.869 7.624 9.006 -0.0669 -0.0672 0.1144 41925TIP3 H182349 9.943 7.576 8.968 0.3034 0.0450 0.6884 41925TIP3 H282350 9.794 7.598 8.952 0.2924 -0.5819 -0.1491 41926TIP3 OH282351 11.032 6.991 1.881 0.3777 -0.1694 -0.8766 41926TIP3 H182352 10.941 6.979 1.855 0.1009 0.7552 -0.3704 41926TIP3 H282353 11.076 6.911 1.852 -0.5298 -0.4943 -1.3901 41927TIP3 OH282354 6.203 1.850 1.905 0.7099 -0.0462 0.2257 41927TIP3 H182355 6.275 1.788 1.918 1.4459 0.8315 0.5055 41927TIP3 H282356 6.140 1.803 1.851 1.4282 -0.8952 0.0980 41928TIP3 OH282357 3.763 2.174 9.194 -0.2237 -0.2762 -0.3931 41928TIP3 H182358 3.802 2.120 9.263 -0.8897 -0.3090 -0.0291 41928TIP3 H282359 3.682 2.128 9.170 -0.9654 0.7059 0.1545 41929TIP3 OH282360 0.566 7.190 1.122 -0.4212 -0.2808 0.1974 41929TIP3 H182361 0.606 7.111 1.158 1.6527 0.5977 -0.0828 41929TIP3 H282362 0.578 7.257 1.189 -0.4801 0.2582 -0.3201 41930TIP3 OH282363 4.959 4.647 11.576 -0.3172 0.0446 -0.4624 41930TIP3 H182364 4.962 4.742 11.582 1.3347 -0.0147 0.5887 41930TIP3 H282365 4.923 4.628 11.490 0.5156 1.6535 -1.1951 41931TIP3 OH282366 3.407 3.379 12.469 -0.2603 -0.0346 -0.2064 41931TIP3 H182367 3.424 3.436 12.393 0.4121 -0.4843 -0.4056 41931TIP3 H282368 3.402 3.439 12.543 2.2080 0.2008 -0.1333 41932TIP3 OH282369 2.746 3.088 3.642 -0.3358 0.1634 0.1230 41932TIP3 H182370 2.684 3.039 3.588 0.0659 -0.5180 0.2636 41932TIP3 H282371 2.830 3.076 3.599 -0.2451 0.8180 0.1102 41933TIP3 OH282372 5.477 9.643 2.617 -0.0751 -0.2358 -0.1398 41933TIP3 H182373 5.456 9.633 2.710 -2.1429 -0.4181 -0.5860 41933TIP3 H282374 5.439 9.565 2.576 -0.4451 0.5588 -1.3279 41934TIP3 OH282375 6.496 5.657 2.432 -0.0560 -0.0134 0.2341 41934TIP3 H182376 6.408 5.665 2.470 0.1823 0.3123 0.7160 41934TIP3 H282377 6.515 5.745 2.398 0.1578 -0.0390 0.2889 41935TIP3 OH282378 10.845 9.101 10.485 -0.1809 0.5985 0.2813 41935TIP3 H182379 10.822 9.019 10.440 1.6283 0.3670 -0.2973 41935TIP3 H282380 10.793 9.168 10.440 -0.8325 -0.0648 0.0176 41936TIP3 OH282381 2.356 1.112 9.150 -0.0731 -0.2896 -0.0911 41936TIP3 H182382 2.263 1.105 9.170 -1.0573 0.2983 -3.6647 41936TIP3 H282383 2.375 1.033 9.098 1.1586 0.0789 -0.2449 41937TIP3 OH282384 1.903 11.780 9.360 0.6504 -0.2693 -0.1689 41937TIP3 H182385 1.994 11.752 9.362 1.1690 1.3048 -0.4060 41937TIP3 H282386 1.902 11.855 9.300 -0.5068 0.7042 0.9964 41938TIP3 OH282387 10.759 7.523 9.330 0.1971 -0.1677 -0.1998 41938TIP3 H182388 10.808 7.447 9.299 -0.5450 -1.0844 0.8181 41938TIP3 H282389 10.681 7.525 9.275 0.1857 -0.1926 -0.1848 41939TIP3 OH282390 9.791 0.416 10.044 0.0805 0.4938 0.4065 41939TIP3 H182391 9.729 0.344 10.051 0.1800 0.4774 1.1883 41939TIP3 H282392 9.787 0.460 10.129 2.5152 -0.6693 1.2200 41940TIP3 OH282393 1.873 5.551 9.462 0.1028 0.2693 0.0546 41940TIP3 H182394 1.966 5.533 9.476 0.3456 0.3194 -1.3158 41940TIP3 H282395 1.868 5.581 9.371 -1.2721 0.1325 0.0598 41941TIP3 OH282396 3.416 9.890 12.123 0.2914 0.1039 -0.0576 41941TIP3 H182397 3.329 9.852 12.136 -0.4603 1.8866 0.4168 41941TIP3 H282398 3.437 9.931 12.207 0.7972 1.2096 -0.7012 41942TIP3 OH282399 6.635 8.283 12.503 0.5870 0.5706 0.0577 41942TIP3 H182400 6.613 8.205 12.452 0.2830 0.0924 0.9000 41942TIP3 H282401 6.725 8.303 12.479 1.1252 -0.8287 0.8026 41943TIP3 OH282402 4.430 3.017 3.772 0.2769 -0.4014 0.0094 41943TIP3 H182403 4.470 2.982 3.851 1.3118 0.6848 -0.0161 41943TIP3 H282404 4.453 3.110 3.771 -1.2460 0.0124 -0.6355 41944TIP3 OH282405 2.204 1.373 2.794 -0.6493 0.1320 -0.1171 41944TIP3 H182406 2.193 1.376 2.889 -1.4171 -0.7039 -0.1681 41944TIP3 H282407 2.168 1.288 2.769 0.1822 0.0444 -1.0785 41945TIP3 OH282408 6.512 7.615 3.003 0.2368 -0.6485 0.8842 41945TIP3 H182409 6.474 7.686 2.952 -2.6912 0.1212 3.8042 41945TIP3 H282410 6.470 7.536 2.971 1.3862 -0.7611 -0.4478 41946TIP3 OH282411 4.782 0.985 1.384 0.1326 0.0660 0.1143 41946TIP3 H182412 4.746 0.929 1.453 0.3628 0.9947 1.0115 41946TIP3 H282413 4.840 0.928 1.335 1.0938 -0.2747 1.5780 41947TIP3 OH282414 6.677 7.068 2.557 0.6570 0.1164 -0.1690 41947TIP3 H182415 6.643 7.150 2.520 -1.5186 -0.5612 0.1497 41947TIP3 H282416 6.754 7.047 2.504 -0.0775 1.1912 -1.7469 41948TIP3 OH282417 11.199 10.146 2.927 -0.0999 0.4545 0.0963 41948TIP3 H182418 11.179 10.057 2.896 1.3308 0.0451 0.2351 41948TIP3 H282419 11.295 10.149 2.928 -0.1245 1.6301 1.1764 41949TIP3 OH282420 10.451 4.626 8.087 -0.1641 0.3525 0.6133 41949TIP3 H182421 10.387 4.577 8.139 -0.5120 0.4431 0.2769 41949TIP3 H282422 10.474 4.701 8.143 0.3373 -0.1634 1.1087 41950TIP3 OH282423 0.183 4.077 11.393 0.4552 0.1813 -0.0368 41950TIP3 H182424 0.162 4.052 11.303 0.1533 0.4298 -0.0378 41950TIP3 H282425 0.278 4.090 11.393 0.2916 1.6092 -0.6910 41951TIP3 OH282426 9.537 10.398 0.250 0.1705 -0.3969 0.3931 41951TIP3 H182427 9.458 10.436 0.211 0.8494 0.1052 -0.5240 41951TIP3 H282428 9.507 10.363 0.335 -1.2010 -0.9440 -0.2745 41952TIP3 OH282429 6.626 6.470 4.020 0.2905 0.8633 -0.5786 41952TIP3 H182430 6.592 6.558 4.007 0.5821 1.1059 0.2211 41952TIP3 H282431 6.666 6.446 3.937 -2.1957 0.3923 -1.7453 41953TIP3 OH282432 2.703 5.807 9.691 -0.2180 -0.0188 -0.4897 41953TIP3 H182433 2.619 5.789 9.648 -0.2472 0.0668 -0.4679 41953TIP3 H282434 2.768 5.759 9.639 -0.4992 -1.6405 0.5479 41954TIP3 OH282435 9.067 6.545 3.771 -0.3642 -0.2286 -0.0279 41954TIP3 H182436 9.151 6.537 3.816 -0.5132 -0.3209 0.2295 41954TIP3 H282437 9.079 6.622 3.714 -0.4003 0.2847 0.6501 41955TIP3 OH282438 0.184 9.765 1.058 -0.1702 -0.6199 -0.1661 41955TIP3 H182439 0.246 9.824 1.101 0.9490 -0.3752 -1.9632 41955TIP3 H282440 0.207 9.771 0.965 -1.0581 -2.7008 -0.5816 41956TIP3 OH282441 6.751 1.116 11.945 -0.1370 0.0881 0.2084 41956TIP3 H182442 6.722 1.191 11.894 1.7165 0.6222 -0.1206 41956TIP3 H282443 6.793 1.058 11.881 1.2045 0.2380 0.9317 41957TIP3 OH282444 7.185 3.618 0.399 0.1805 0.0339 0.2635 41957TIP3 H182445 7.177 3.672 0.478 -0.4281 -0.1375 0.3195 41957TIP3 H282446 7.225 3.676 0.335 -0.0246 0.4053 0.4686 41958TIP3 OH282447 10.409 3.944 3.901 0.3748 1.2438 -0.1773 41958TIP3 H182448 10.362 4.006 3.845 -0.3725 0.0364 -0.9342 41958TIP3 H282449 10.501 3.953 3.875 -0.0029 0.4113 -1.9643 41959TIP3 OH282450 7.126 6.125 3.414 0.4493 0.2375 -0.0459 41959TIP3 H182451 7.101 6.123 3.322 -2.3498 0.4534 0.6085 41959TIP3 H282452 7.112 6.215 3.441 -1.6878 -0.3743 1.1937 41960TIP3 OH282453 2.831 7.873 9.839 -0.2177 0.4301 -0.2585 41960TIP3 H182454 2.806 7.950 9.890 -2.1663 -0.2682 -0.0664 41960TIP3 H282455 2.799 7.892 9.751 3.4291 1.7836 -1.5026 41961TIP3 OH282456 5.713 10.908 3.185 -0.0244 0.3121 0.5410 41961TIP3 H182457 5.692 10.817 3.205 -2.4692 0.2417 -1.8168 41961TIP3 H282458 5.744 10.907 3.095 1.7801 1.6652 1.0608 41962TIP3 OH282459 1.322 8.525 7.505 -0.1606 0.2169 0.4955 41962TIP3 H182460 1.279 8.442 7.525 -1.0520 -0.1764 -2.4924 41962TIP3 H282461 1.262 8.569 7.445 2.6179 0.5648 -2.3020 41963TIP3 OH282462 0.945 5.157 10.989 0.3342 -0.0212 -0.1962 41963TIP3 H182463 0.910 5.244 11.010 1.2729 0.5134 -0.7705 41963TIP3 H282464 0.982 5.125 11.071 -1.5732 -0.6612 0.4652 41964TIP3 OH282465 10.408 5.306 0.567 -0.1229 0.5462 0.4625 41964TIP3 H182466 10.420 5.322 0.474 0.3333 -0.9787 0.2283 41964TIP3 H282467 10.488 5.261 0.594 -0.2443 0.9751 1.6078 41965TIP3 OH282468 7.149 1.557 8.197 -0.5734 0.3039 -0.0728 41965TIP3 H182469 7.200 1.550 8.278 -1.6047 0.9322 0.6548 41965TIP3 H282470 7.209 1.529 8.128 0.3457 -0.1787 0.9030 41966TIP3 OH282471 6.568 6.752 8.866 -0.1294 -0.3287 -0.0808 41966TIP3 H182472 6.661 6.760 8.887 -0.2036 -0.1331 0.1791 41966TIP3 H282473 6.523 6.767 8.949 -0.4199 0.2642 -0.3327 41967TIP3 OH282474 6.905 5.649 8.661 -0.6986 -0.3584 0.2689 41967TIP3 H182475 6.886 5.737 8.693 -1.3555 -0.8633 1.2844 41967TIP3 H282476 6.954 5.607 8.732 -2.7373 -1.7086 0.9615 41968TIP3 OH282477 4.909 3.921 9.039 0.0562 0.1023 0.0807 41968TIP3 H182478 4.941 3.939 9.128 2.8414 1.1296 -1.0001 41968TIP3 H282479 4.846 3.991 9.022 0.6029 0.7818 0.7388 41969TIP3 OH282480 7.188 0.570 3.683 0.0767 -0.4463 0.3571 41969TIP3 H182481 7.205 0.620 3.604 0.2242 1.3448 1.4731 41969TIP3 H282482 7.274 0.562 3.725 -0.1020 -0.8367 0.6525 41970TIP3 OH282483 3.817 11.391 4.349 -0.3231 0.4730 0.0486 41970TIP3 H182484 3.845 11.465 4.295 1.3827 -0.2697 -0.1372 41970TIP3 H282485 3.835 11.313 4.295 -1.1592 -0.1465 0.6314 41971TIP3 OH282486 4.746 5.127 11.954 -0.4885 0.7102 0.5101 41971TIP3 H182487 4.710 5.098 11.870 -1.9442 0.1428 1.2863 41971TIP3 H282488 4.714 5.217 11.965 0.1657 0.9832 0.2120 41972TIP3 OH282489 7.470 5.684 0.688 -0.1521 0.2568 0.1979 41972TIP3 H182490 7.453 5.734 0.768 1.8829 1.3116 0.0338 41972TIP3 H282491 7.453 5.747 0.617 -0.4540 -0.2061 -0.1456 41973TIP3 OH282492 6.414 3.441 3.933 -0.1741 0.3102 -0.5481 41973TIP3 H182493 6.469 3.428 3.855 -0.8867 -1.1872 -0.8425 41973TIP3 H282494 6.452 3.517 3.976 -1.6240 3.2739 -3.9672 41974TIP3 OH282495 11.847 0.150 11.781 -0.7284 0.6302 0.4351 41974TIP3 H182496 11.844 0.071 11.727 0.5675 2.2249 -2.1501 41974TIP3 H282497 11.930 0.143 11.828 0.0167 0.9797 -0.7666 41975TIP3 OH282498 6.538 8.855 12.692 0.0514 0.3949 0.5813 41975TIP3 H182499 6.561 8.763 12.676 0.4230 0.5971 -0.0957 41975TIP3 H282500 6.620 8.897 12.716 0.2269 0.8928 -0.7797 41976TIP3 OH282501 6.901 6.807 3.109 -0.3020 -0.5607 0.3034 41976TIP3 H182502 6.812 6.840 3.127 -0.1797 0.1454 -0.3154 41976TIP3 H282503 6.958 6.862 3.162 -0.2520 -1.2647 0.9929 41977TIP3 OH282504 9.471 6.769 12.545 -1.1816 -0.6495 0.5082 41977TIP3 H182505 9.512 6.760 12.631 2.2019 -1.1229 -0.9853 41977TIP3 H282506 9.486 6.685 12.502 2.0251 1.1163 -2.2892 41978TIP3 OH282507 2.110 7.920 9.565 0.4139 -0.0351 -0.1873 41978TIP3 H182508 2.138 7.885 9.480 1.3219 -0.7428 0.3832 41978TIP3 H282509 2.191 7.949 9.606 -0.4041 4.9973 -1.4973 41979TIP3 OH282510 3.637 6.762 11.595 0.4019 0.2177 -0.2529 41979TIP3 H182511 3.595 6.792 11.514 1.2740 0.5825 -0.5849 41979TIP3 H282512 3.651 6.843 11.645 0.9388 0.1301 -0.2621 41980TIP3 OH282513 2.984 0.378 9.589 -0.1388 -0.4575 -0.4375 41980TIP3 H182514 2.977 0.283 9.577 0.3779 -0.5273 -0.2384 41980TIP3 H282515 2.937 0.416 9.516 -0.5771 -0.8726 -0.3714 41981TIP3 OH282516 2.150 1.064 10.428 0.0759 -0.1066 -0.1411 41981TIP3 H182517 2.191 1.104 10.505 -1.3477 -0.8715 1.0700 41981TIP3 H282518 2.217 1.007 10.391 0.0264 -1.6363 2.0070 41982TIP3 OH282519 8.626 2.110 0.524 -0.2262 -0.1399 0.0973 41982TIP3 H182520 8.569 2.059 0.466 -1.2685 1.1525 -0.0719 41982TIP3 H282521 8.571 2.129 0.600 0.7901 -0.9259 1.0369 41983TIP3 OH282522 4.470 9.233 11.274 -0.0396 -0.1699 0.3312 41983TIP3 H182523 4.390 9.279 11.300 -0.3941 0.9406 -2.4185 41983TIP3 H282524 4.498 9.277 11.194 2.4152 -1.6252 0.3048 41984TIP3 OH282525 1.164 7.353 12.352 -0.3700 0.0687 -0.0070 41984TIP3 H182526 1.135 7.266 12.380 -0.5344 0.1685 0.1332 41984TIP3 H282527 1.201 7.338 12.265 -0.7501 -0.0798 -0.1467 41985TIP3 OH282528 11.568 8.921 11.909 0.1696 -0.2244 -0.2918 41985TIP3 H182529 11.526 8.991 11.860 0.5551 -0.4365 -0.9317 41985TIP3 H282530 11.652 8.957 11.936 0.0856 -0.2119 -0.0356 41986TIP3 OH282531 2.823 1.126 3.378 -0.6818 0.2509 0.0785 41986TIP3 H182532 2.776 1.183 3.316 1.1618 0.8718 -0.8337 41986TIP3 H282533 2.893 1.181 3.412 -0.2976 -0.7920 1.0184 41987TIP3 OH282534 3.516 7.262 1.638 0.2162 -0.0699 0.6815 41987TIP3 H182535 3.491 7.243 1.728 -0.5952 -2.0448 0.0944 41987TIP3 H282536 3.573 7.190 1.613 -0.0582 0.1256 -0.5842 41988TIP3 OH282537 1.667 8.676 12.806 0.1836 0.2027 0.0541 41988TIP3 H182538 1.745 8.630 12.773 1.0879 0.0503 2.2371 41988TIP3 H282539 1.702 8.745 12.861 -1.2396 0.2951 0.8721 41989TIP3 OH282540 9.833 2.503 3.054 -0.4970 0.1269 -0.4510 41989TIP3 H182541 9.778 2.481 2.979 0.8010 -0.5677 -1.2344 41989TIP3 H282542 9.890 2.427 3.065 -0.0426 0.6078 0.6675 41990TIP3 OH282543 2.328 2.133 3.086 -0.0381 -0.1411 0.2117 41990TIP3 H182544 2.351 2.226 3.078 -0.1693 -0.1541 -0.3661 41990TIP3 H282545 2.367 2.106 3.169 1.6861 -0.0625 -0.5218 41991TIP3 OH282546 0.956 5.245 2.009 0.6763 0.2139 0.3477 41991TIP3 H182547 0.993 5.316 2.061 -1.0245 -0.4835 2.6944 41991TIP3 H282548 1.022 5.176 2.012 1.1177 0.6445 0.5646 41992TIP3 OH282549 7.418 5.827 8.002 0.5699 0.1501 -0.0504 41992TIP3 H182550 7.429 5.922 8.003 1.0636 0.0944 0.4349 41992TIP3 H282551 7.349 5.810 8.066 2.0044 0.0230 1.5267 41993TIP3 OH282552 7.748 11.856 1.708 -0.4170 -0.3867 -0.3572 41993TIP3 H182553 7.717 11.771 1.740 -1.0777 -0.6404 -1.6126 41993TIP3 H282554 7.669 11.903 1.684 -0.1274 0.9674 1.1409 41994TIP3 OH282555 1.996 5.225 10.325 0.2286 0.6431 -0.7166 41994TIP3 H182556 2.052 5.242 10.401 2.5797 -0.6025 -2.0343 41994TIP3 H282557 1.990 5.310 10.280 0.3189 0.9895 -0.0858 41995TIP3 OH282558 9.147 0.505 9.125 -0.5531 0.3063 -0.2034 41995TIP3 H182559 9.147 0.581 9.182 1.0707 0.1168 0.1106 41995TIP3 H282560 9.159 0.431 9.185 1.8016 0.1513 -0.7542 41996TIP3 OH282561 2.055 1.360 1.475 0.1842 0.5453 -0.6141 41996TIP3 H182562 2.110 1.309 1.415 1.2950 0.9356 0.0436 41996TIP3 H282563 2.015 1.427 1.419 -1.8795 -1.4254 -1.6277 41997TIP3 OH282564 6.469 6.305 2.276 -0.0382 -0.7568 0.3915 41997TIP3 H182565 6.423 6.366 2.335 -0.2465 0.2856 -0.8023 41997TIP3 H282566 6.558 6.300 2.312 0.7597 2.2532 -0.8001 41998TIP3 OH282567 0.665 0.997 0.848 0.1867 0.1676 0.0961 41998TIP3 H182568 0.576 0.992 0.812 0.1996 1.2753 -0.1519 41998TIP3 H282569 0.718 1.031 0.775 1.6557 -4.0555 -1.0644 41999TIP3 OH282570 11.517 2.656 10.807 -0.1000 0.1864 -0.0960 41999TIP3 H182571 11.432 2.613 10.800 -0.3567 0.8780 -2.0205 41999TIP3 H282572 11.514 2.701 10.892 -1.0273 -1.0290 0.5493 42000TIP3 OH282573 3.854 11.596 3.117 -0.0824 0.2113 -0.1037 42000TIP3 H182574 3.935 11.545 3.107 -1.2254 -1.3705 -2.0066 42000TIP3 H282575 3.812 11.560 3.195 0.2102 -0.1869 -0.1278 42001TIP3 OH282576 5.819 9.347 9.067 -0.1336 -0.5213 0.0765 42001TIP3 H182577 5.817 9.359 8.972 -0.0055 -1.6329 -0.0921 42001TIP3 H282578 5.909 9.371 9.091 -1.0165 2.9178 0.4502 42002TIP3 OH282579 2.816 4.073 11.209 -0.1584 -0.2450 0.0804 42002TIP3 H182580 2.751 4.019 11.164 -0.3232 -0.8059 0.9655 42002TIP3 H282581 2.900 4.033 11.187 0.2280 2.0430 -3.2823 42003TIP3 OH282582 0.394 5.592 1.594 -0.3220 -0.2621 -0.3846 42003TIP3 H182583 0.302 5.570 1.577 0.0397 -1.1765 -1.2677 42003TIP3 H282584 0.425 5.629 1.511 -0.1520 1.0388 0.2286 42004TIP3 OH282585 6.866 7.085 3.514 0.4250 -0.2549 0.2714 42004TIP3 H182586 6.927 7.011 3.517 -1.1277 -1.5947 -0.1422 42004TIP3 H282587 6.804 7.069 3.585 0.5568 1.1345 0.7434 42005TIP3 OH282588 5.153 11.230 11.603 0.0914 -0.1382 0.1009 42005TIP3 H182589 5.138 11.305 11.660 -0.6766 0.9277 -1.4759 42005TIP3 H282590 5.247 11.212 11.612 0.2905 1.0199 0.4487 42006TIP3 OH282591 1.693 2.133 2.661 -0.4082 0.0792 -0.2685 42006TIP3 H182592 1.611 2.089 2.635 0.1200 -1.8308 1.0558 42006TIP3 H282593 1.689 2.133 2.757 0.6527 0.9546 -0.2232 42007TIP3 OH282594 6.999 11.571 3.032 -0.3780 -0.0669 0.1832 42007TIP3 H182595 7.036 11.519 2.960 1.5400 1.5470 -0.0941 42007TIP3 H282596 6.943 11.635 2.988 -0.2854 0.0515 0.2369 42008TIP3 OH282597 4.547 6.890 0.990 0.3322 0.5905 0.6493 42008TIP3 H182598 4.624 6.934 1.026 1.5887 -1.9889 1.3267 42008TIP3 H282599 4.513 6.837 1.062 -1.7922 1.2296 0.1893 42009TIP3 OH282600 3.521 7.715 10.252 0.5128 0.3041 -0.2600 42009TIP3 H182601 3.515 7.685 10.342 -1.2040 0.3106 -0.3459 42009TIP3 H282602 3.440 7.686 10.211 1.6240 -0.4320 -2.0445 42010TIP3 OH282603 9.034 2.379 10.619 -0.2911 -0.3705 0.4518 42010TIP3 H182604 9.125 2.389 10.591 -0.2986 0.7949 0.7738 42010TIP3 H282605 8.984 2.387 10.538 -0.1429 -0.3603 0.3601 42011TIP3 OH282606 6.486 6.369 1.262 0.0868 0.3439 -0.5053 42011TIP3 H182607 6.534 6.389 1.182 0.1224 0.6257 -0.4152 42011TIP3 H282608 6.398 6.404 1.248 -0.0632 -0.0766 -0.6274 42012TIP3 OH282609 0.848 8.142 3.736 -0.6567 0.0511 0.3850 42012TIP3 H182610 0.816 8.203 3.670 0.0851 0.5562 0.4893 42012TIP3 H282611 0.843 8.191 3.818 -1.5434 -0.5611 0.7098 42013TIP3 OH282612 11.223 1.299 9.465 -0.1911 1.0663 -0.0562 42013TIP3 H182613 11.192 1.363 9.530 -1.8537 -1.5014 1.8919 42013TIP3 H282614 11.160 1.227 9.471 2.8431 -1.8562 -0.3409 42014TIP3 OH282615 7.285 10.292 8.424 -0.2560 0.1551 0.3313 42014TIP3 H182616 7.278 10.381 8.390 -0.0648 0.9642 2.2938 42014TIP3 H282617 7.314 10.240 8.349 -0.9295 1.6206 -1.0009 42015TIP3 OH282618 7.938 10.819 2.229 0.0623 -0.2538 0.3245 42015TIP3 H182619 7.891 10.869 2.162 -0.1710 -0.6836 0.1616 42015TIP3 H282620 7.906 10.729 2.218 -0.0065 -0.3196 1.0376 42016TIP3 OH282621 2.094 4.294 2.892 0.2079 -0.1144 -0.2541 42016TIP3 H182622 2.043 4.271 2.969 1.7584 -2.3901 0.1836 42016TIP3 H282623 2.055 4.243 2.821 1.6815 -1.7864 0.0626 42017TIP3 OH282624 5.457 8.491 3.243 -0.0983 -0.7708 0.0569 42017TIP3 H182625 5.393 8.434 3.201 0.5373 -1.3698 -0.1040 42017TIP3 H282626 5.516 8.432 3.289 0.1440 -0.2039 0.4917 42018TIP3 OH282627 4.728 10.528 9.797 -0.4176 -0.1947 0.4478 42018TIP3 H182628 4.791 10.597 9.818 -0.3603 -0.2547 0.4694 42018TIP3 H282629 4.700 10.494 9.882 -0.6544 -0.0085 0.4475 42019TIP3 OH282630 11.757 9.559 11.101 -0.0526 -0.0291 -0.3245 42019TIP3 H182631 11.777 9.643 11.060 -1.3702 -0.2366 -1.4762 42019TIP3 H282632 11.663 9.546 11.086 -0.2519 -0.9171 1.3381 42020TIP3 OH282633 3.826 9.524 10.726 0.2296 0.2025 -0.3932 42020TIP3 H182634 3.868 9.520 10.812 -0.4708 -1.2353 -0.0972 42020TIP3 H282635 3.751 9.582 10.739 -0.6464 -1.0604 0.3314 42021TIP3 OH282636 0.546 8.024 9.522 0.4304 -0.4159 0.2907 42021TIP3 H182637 0.559 7.985 9.435 -0.0785 -1.1601 0.5439 42021TIP3 H282638 0.614 7.983 9.576 0.5672 -0.1599 0.3159 42022TIP3 OH282639 8.387 5.681 1.743 -0.1782 -0.2212 -0.4596 42022TIP3 H182640 8.407 5.751 1.682 0.6101 1.2186 1.3528 42022TIP3 H282641 8.469 5.631 1.750 0.3432 0.7674 0.8120 42023TIP3 OH282642 8.446 10.038 2.979 0.0022 0.5506 -0.2962 42023TIP3 H182643 8.512 10.028 3.047 -1.0369 -0.0587 0.6621 42023TIP3 H282644 8.491 10.013 2.898 0.9261 0.0789 0.3399 42024TIP3 OH282645 5.741 7.601 9.314 -0.2120 0.0236 -0.0560 42024TIP3 H182646 5.824 7.648 9.313 0.3875 -0.8406 -3.8964 42024TIP3 H282647 5.676 7.667 9.288 -0.3710 0.1260 0.5812 42025TIP3 OH282648 10.937 5.599 12.901 0.4958 -0.7198 -0.2075 42025TIP3 H182649 10.895 5.554 12.974 0.1817 0.2480 0.2280 42025TIP3 H282650 10.927 5.540 12.827 -0.9007 -0.8657 0.0795 42026TIP3 OH282651 4.100 1.555 12.552 0.2708 -0.5905 0.6426 42026TIP3 H182652 4.188 1.555 12.588 0.6737 -3.5276 -0.1424 42026TIP3 H282653 4.073 1.463 12.552 -1.5442 -0.1796 -2.0456 42027TIP3 OH282654 6.008 4.308 11.479 0.4797 0.4374 0.4064 42027TIP3 H182655 5.972 4.370 11.542 -2.7930 0.3509 -1.1357 42027TIP3 H282656 6.066 4.360 11.423 1.2918 1.0673 1.7908 42028TIP3 OH282657 10.419 11.094 8.100 0.1484 -0.1664 -0.5265 42028TIP3 H182658 10.408 11.166 8.038 -1.5084 -1.3277 -1.6575 42028TIP3 H282659 10.451 11.021 8.046 0.2999 -0.7168 0.3002 42029TIP3 OH282660 6.971 9.045 0.114 -0.1834 -0.1865 0.1006 42029TIP3 H182661 6.954 8.951 0.126 1.6725 -0.3312 2.3300 42029TIP3 H282662 6.884 9.084 0.107 -1.0026 -2.0687 -1.3065 42030TIP3 OH282663 2.536 8.722 0.179 -0.1258 0.4665 -0.0037 42030TIP3 H182664 2.523 8.808 0.219 -0.1981 0.8567 -0.8334 42030TIP3 H282665 2.518 8.659 0.249 1.4259 1.1437 1.0610 42031TIP3 OH282666 4.549 6.584 2.597 -0.4033 -0.0794 0.7893 42031TIP3 H182667 4.515 6.674 2.598 0.7941 0.4613 -1.2214 42031TIP3 H282668 4.629 6.589 2.649 0.1739 0.2961 -0.0938 42032TIP3 OH282669 5.808 0.770 4.710 -0.3956 -0.1208 -0.2267 42032TIP3 H182670 5.795 0.678 4.685 -0.7639 0.0465 -0.6719 42032TIP3 H282671 5.738 0.788 4.773 -0.3661 -0.1248 -0.1924 42033TIP3 OH282672 10.951 9.964 0.377 -0.2744 -0.3069 -0.2390 42033TIP3 H182673 10.896 10.042 0.378 -2.1952 -1.5869 0.4618 42033TIP3 H282674 11.033 9.993 0.337 -0.9128 2.0379 -0.0103 42034TIP3 OH282675 3.429 6.156 2.300 0.7147 -0.4258 0.6560 42034TIP3 H182676 3.415 6.129 2.391 -2.1656 -0.2356 0.3538 42034TIP3 H282677 3.399 6.082 2.248 -1.8076 1.0235 -0.1082 42035TIP3 OH282678 11.248 1.933 3.903 -0.2914 -0.1477 0.0862 42035TIP3 H182679 11.291 1.969 3.826 -0.2507 -0.1157 0.1235 42035TIP3 H282680 11.236 2.008 3.961 -1.3107 0.0442 -0.3474 42036TIP3 OH282681 1.643 7.001 8.469 -0.0248 -0.4827 0.0888 42036TIP3 H182682 1.622 6.917 8.429 -2.3134 0.0037 0.1326 42036TIP3 H282683 1.560 7.047 8.473 0.7715 0.9182 2.1153 42037TIP3 OH282684 6.694 3.881 11.477 0.0484 0.3810 -0.2200 42037TIP3 H182685 6.603 3.852 11.485 -0.1959 0.9901 -0.6480 42037TIP3 H282686 6.709 3.936 11.553 -0.1172 0.7234 -0.4351 42038TIP3 OH282687 10.396 1.077 11.351 -0.4559 -0.1685 0.0688 42038TIP3 H182688 10.393 1.049 11.443 0.8858 -1.0834 -0.1319 42038TIP3 H282689 10.396 1.172 11.355 1.3765 -0.1554 1.1531 42039TIP3 OH282690 11.194 4.899 1.411 0.0147 0.4489 -0.1419 42039TIP3 H182691 11.151 4.983 1.429 1.2572 1.2624 -0.8290 42039TIP3 H282692 11.172 4.879 1.320 0.6489 0.5983 -0.3284 42040TIP3 OH282693 2.155 1.210 0.201 0.4155 -0.3603 0.0123 42040TIP3 H182694 2.225 1.196 0.265 0.1615 0.6875 0.5481 42040TIP3 H282695 2.093 1.139 0.218 0.8204 -0.6521 0.2826 42041TIP3 OH282696 1.332 7.710 12.341 -0.2454 -0.0759 -0.0017 42041TIP3 H182697 1.301 7.637 12.287 -1.1329 0.6735 -0.5174 42041TIP3 H282698 1.275 7.709 12.418 1.1327 -1.2577 1.0673 42042TIP3 OH282699 8.586 5.688 9.362 0.7098 0.1725 -0.1631 42042TIP3 H182700 8.654 5.622 9.349 0.7421 -0.3216 2.0902 42042TIP3 H282701 8.614 5.762 9.308 1.3546 -1.1476 -1.7375 42043TIP3 OH282702 7.936 2.214 2.224 0.3463 -0.1365 0.2877 42043TIP3 H182703 7.867 2.148 2.227 0.7978 -0.5880 1.0097 42043TIP3 H282704 7.965 2.214 2.133 -0.1074 -0.4570 0.1380 42044TIP3 OH282705 1.241 6.320 10.130 -0.2215 0.4946 0.0877 42044TIP3 H182706 1.232 6.381 10.056 -0.5124 -0.6245 -0.8356 42044TIP3 H282707 1.189 6.244 10.105 -0.2496 0.0505 1.4250 42045TIP3 OH282708 -0.013 7.991 10.446 -0.3266 -0.0133 -0.0692 42045TIP3 H182709 -0.024 7.943 10.365 -0.1044 -0.7664 0.3433 42045TIP3 H282710 0.057 7.946 10.493 -0.9420 -0.0356 0.8697 42046TIP3 OH282711 3.280 6.362 8.647 0.2043 -0.3715 -0.1914 42046TIP3 H182712 3.189 6.362 8.617 -0.1846 0.1701 0.9417 42046TIP3 H282713 3.328 6.409 8.579 -0.4411 -0.2393 -0.5646 42047TIP3 OH282714 0.084 4.781 2.103 -0.4116 -0.0428 -0.7495 42047TIP3 H182715 0.028 4.817 2.171 0.2597 0.5089 -0.4736 42047TIP3 H282716 0.035 4.792 2.022 -1.6837 -1.6663 -0.2569 42048TIP3 OH282717 2.792 1.179 0.330 0.4224 0.6888 0.5748 42048TIP3 H182718 2.768 1.264 0.368 0.9743 1.6239 -1.0865 42048TIP3 H282719 2.723 1.119 0.361 0.3601 1.5706 2.2744 42049TIP3 OH282720 2.642 5.661 0.745 -0.6979 0.5473 -0.2217 42049TIP3 H182721 2.652 5.709 0.663 -1.0821 1.6720 0.3541 42049TIP3 H282722 2.612 5.728 0.808 -0.9176 -0.3885 0.7010 42050TIP3 OH282723 8.454 3.009 11.790 -0.1424 0.1860 -0.2131 42050TIP3 H182724 8.420 3.088 11.831 1.0175 -0.0754 1.3764 42050TIP3 H282725 8.543 3.032 11.763 -0.7055 0.1969 -2.2275 42051TIP3 OH282726 1.676 8.640 10.500 0.2239 -0.1906 0.4827 42051TIP3 H182727 1.651 8.697 10.427 0.0534 -0.6274 0.1975 42051TIP3 H282728 1.768 8.662 10.516 -0.1997 1.1203 1.2637 42052TIP3 OH282729 5.816 11.044 11.159 -0.5433 -0.0990 -0.2648 42052TIP3 H182730 5.906 11.070 11.141 -0.4054 -0.3379 0.0960 42052TIP3 H282731 5.805 10.961 11.113 -0.4811 -0.2335 -0.0345 42053TIP3 OH282732 4.458 7.970 11.821 0.1750 -0.2034 0.1463 42053TIP3 H182733 4.459 7.876 11.841 -0.6775 -0.6767 -1.7707 42053TIP3 H282734 4.545 7.988 11.785 -0.7956 -1.1811 -2.9764 42054TIP3 OH282735 2.692 0.267 10.966 -0.0271 -0.2731 0.5321 42054TIP3 H182736 2.646 0.351 10.958 -1.2330 -0.9062 0.6089 42054TIP3 H282737 2.784 0.291 10.964 -0.3239 0.9350 -0.8655 42055TIP3 OH282738 2.756 6.447 11.974 -0.3404 -0.2116 -0.1443 42055TIP3 H182739 2.727 6.443 12.065 -0.8046 -0.9970 -0.3171 42055TIP3 H282740 2.751 6.356 11.944 0.0585 0.0062 -0.8770 42056TIP3 OH282741 6.642 7.958 2.359 -0.0636 0.2122 0.0554 42056TIP3 H182742 6.561 7.993 2.324 0.2292 -0.2215 -1.1067 42056TIP3 H282743 6.644 7.867 2.329 0.7023 0.1292 0.3301 42057TIP3 OH282744 3.064 5.886 8.768 0.2777 -0.0602 -0.3386 42057TIP3 H182745 3.058 5.809 8.825 -0.3551 0.6475 0.5807 42057TIP3 H282746 3.019 5.861 8.688 1.4211 -1.1705 -0.6598 42058TIP3 OH282747 11.243 9.241 8.138 0.0197 0.2636 0.5191 42058TIP3 H182748 11.226 9.169 8.077 3.5422 0.6885 -1.2213 42058TIP3 H282749 11.172 9.303 8.122 0.7976 0.3938 -3.3809 42059TIP3 OH282750 8.869 1.262 11.275 0.4883 0.3794 -0.9852 42059TIP3 H182751 8.796 1.250 11.335 1.2814 1.2504 0.1996 42059TIP3 H282752 8.843 1.216 11.195 -1.2358 0.4808 -0.5104 42060TIP3 OH282753 5.500 11.253 4.439 -0.2329 -0.3329 0.2034 42060TIP3 H182754 5.410 11.270 4.410 -0.2985 -1.9976 -0.6781 42060TIP3 H282755 5.494 11.248 4.534 -1.4098 -1.9794 0.0884 42061TIP3 OH282756 6.224 11.235 12.312 -0.2126 -0.6038 -0.2598 42061TIP3 H182757 6.242 11.299 12.243 -1.2512 2.0716 1.8001 42061TIP3 H282758 6.138 11.259 12.345 0.7909 -0.9078 2.8305 42062TIP3 OH282759 5.143 6.378 8.928 -0.2193 0.3177 0.1215 42062TIP3 H182760 5.067 6.435 8.940 0.7773 1.8146 -0.3955 42062TIP3 H282761 5.214 6.422 8.975 0.0927 -1.6835 1.6705 42063TIP3 OH282762 5.154 5.776 1.449 -0.2217 -0.0620 0.6606 42063TIP3 H182763 5.178 5.701 1.503 -0.2305 -0.6289 -0.0964 42063TIP3 H282764 5.231 5.832 1.448 -0.3674 0.1629 1.5911 42064TIP3 OH282765 2.823 11.648 8.227 0.1672 0.2038 0.0345 42064TIP3 H182766 2.730 11.654 8.207 0.3928 -0.3336 -1.3260 42064TIP3 H282767 2.828 11.592 8.305 -0.5760 -1.4363 -1.0338 42065TIP3 OH282768 10.848 3.721 2.215 0.2952 0.0160 -0.1165 42065TIP3 H182769 10.891 3.786 2.159 1.6543 -0.8324 -0.0972 42065TIP3 H282770 10.913 3.697 2.280 -1.0612 0.5268 1.4955 42066TIP3 OH282771 9.051 8.422 9.618 0.3357 -0.0390 0.0722 42066TIP3 H182772 9.045 8.518 9.624 -0.0909 0.1687 -2.4089 42066TIP3 H282773 8.987 8.390 9.682 2.1490 1.1961 2.6756 42067TIP3 OH282774 10.747 5.549 10.013 -0.3627 0.2097 -0.2798 42067TIP3 H182775 10.713 5.537 10.102 1.9428 -0.8266 0.5524 42067TIP3 H282776 10.723 5.468 9.967 1.2754 -0.7605 0.4654 42068TIP3 OH282777 3.306 10.390 1.773 0.4561 -0.2951 0.0458 42068TIP3 H182778 3.293 10.342 1.854 0.5500 -2.9494 -1.3968 42068TIP3 H282779 3.305 10.482 1.799 -1.2292 -0.9739 2.7700 42069TIP3 OH282780 11.351 0.152 3.356 0.2759 -0.2312 -0.1036 42069TIP3 H182781 11.367 0.074 3.409 1.2282 -0.7006 -1.0252 42069TIP3 H282782 11.402 0.137 3.276 2.1105 2.1704 0.4578 42070TIP3 OH282783 5.708 10.799 12.619 -0.4129 0.3480 -0.2539 42070TIP3 H182784 5.762 10.737 12.571 -1.7108 1.3321 -3.1993 42070TIP3 H282785 5.633 10.748 12.650 0.2257 -0.2098 0.4072 42071TIP3 OH282786 1.048 0.070 10.069 -0.0571 -0.0397 -0.2635 42071TIP3 H182787 1.028 0.070 9.976 0.6152 0.5477 -0.4190 42071TIP3 H282788 1.055 -0.023 10.092 1.9813 -0.2065 -1.3108 42072TIP3 OH282789 8.119 3.622 2.415 0.5872 0.0274 0.3346 42072TIP3 H182790 8.115 3.705 2.462 -2.2315 0.8353 -1.1083 42072TIP3 H282791 8.036 3.579 2.434 0.5601 -0.8968 -1.5786 42073TIP3 OH282792 2.010 9.745 9.882 0.1400 0.2794 0.3669 42073TIP3 H182793 2.017 9.699 9.799 2.2255 -2.1179 1.7120 42073TIP3 H282794 2.032 9.836 9.862 0.7916 -0.2824 -1.6624 42074TIP3 OH282795 8.930 0.544 3.123 -0.4713 -0.4443 0.5990 42074TIP3 H182796 8.867 0.541 3.051 -0.3317 -1.1475 0.4974 42074TIP3 H282797 9.013 0.520 3.083 -0.4384 -1.0790 1.0293 42075TIP3 OH282798 6.694 4.696 8.492 0.2166 -0.7619 0.0156 42075TIP3 H182799 6.663 4.739 8.413 -0.8151 0.9791 1.3030 42075TIP3 H282800 6.684 4.602 8.474 0.8146 -0.4505 -2.1902 42076TIP3 OH282801 1.129 2.535 12.119 -0.1457 -0.1154 0.1009 42076TIP3 H182802 1.048 2.580 12.144 -1.1528 -1.1752 -1.1077 42076TIP3 H282803 1.186 2.605 12.087 -0.8980 0.5518 0.1699 42077TIP3 OH282804 11.774 2.573 9.309 -0.1640 -0.9853 0.0396 42077TIP3 H182805 11.682 2.581 9.287 0.2127 2.2170 -0.8777 42077TIP3 H282806 11.819 2.568 9.224 0.5691 -2.0020 0.4594 42078TIP3 OH282807 9.998 3.349 2.646 -0.1660 0.6387 -0.2975 42078TIP3 H182808 9.958 3.362 2.560 0.9388 0.1520 -0.9123 42078TIP3 H282809 9.956 3.414 2.702 0.3398 2.2010 -1.6240 42079TIP3 OH282810 10.068 7.262 10.110 -0.2684 1.1632 -0.4964 42079TIP3 H182811 10.146 7.313 10.132 0.8442 -0.1940 -1.1338 42079TIP3 H282812 10.001 7.327 10.092 1.0974 2.3968 -1.3143 42080TIP3 OH282813 3.715 10.040 12.277 -0.5322 0.3370 0.0057 42080TIP3 H182814 3.770 10.014 12.203 0.7552 0.7419 0.7937 42080TIP3 H282815 3.709 10.135 12.270 -0.5906 0.3552 0.2999 42081TIP3 OH282816 10.263 9.132 3.728 -0.0926 0.4988 -0.2694 42081TIP3 H182817 10.234 9.164 3.642 -2.3908 -1.6818 -0.4029 42081TIP3 H282818 10.191 9.152 3.787 -0.8352 -2.5728 0.0096 42082TIP3 OH282819 1.238 2.369 9.526 -0.0175 0.3127 -0.2971 42082TIP3 H182820 1.152 2.369 9.566 0.2068 0.9348 0.2019 42082TIP3 H282821 1.221 2.374 9.432 -0.5220 0.5403 -0.1948 42083TIP3 OH282822 11.920 1.068 9.542 0.0751 0.0890 0.2599 42083TIP3 H182823 11.878 1.117 9.612 1.2819 0.7042 0.5782 42083TIP3 H282824 11.945 0.985 9.582 0.7224 0.4218 0.5540 42084TIP3 OH282825 2.306 0.520 2.353 0.0008 -0.0626 0.4483 42084TIP3 H182826 2.371 0.574 2.309 -0.1427 0.2489 0.6149 42084TIP3 H282827 2.257 0.477 2.283 1.3811 -1.5064 0.3210 42085TIP3 OH282828 7.720 0.547 10.825 0.2119 0.1353 0.0097 42085TIP3 H182829 7.775 0.600 10.882 -1.2729 1.0668 0.6349 42085TIP3 H282830 7.684 0.479 10.883 0.6334 -0.4209 -0.3745 42086TIP3 OH282831 7.169 11.521 12.805 -0.0330 -0.0337 0.1175 42086TIP3 H182832 7.103 11.523 12.874 -0.7194 -2.3887 -0.3648 42086TIP3 H282833 7.194 11.429 12.799 1.5516 0.4521 -1.3460 42087TIP3 OH282834 9.280 8.099 11.016 -0.4590 0.3514 0.3270 42087TIP3 H182835 9.306 8.152 10.940 0.8538 3.1824 2.5561 42087TIP3 H282836 9.352 8.037 11.028 -0.0448 0.7589 0.0078 42088TIP3 OH282837 6.529 6.105 4.072 0.0805 0.4974 0.1535 42088TIP3 H182838 6.618 6.086 4.041 0.0428 0.0986 0.2767 42088TIP3 H282839 6.479 6.026 4.050 -0.5283 1.1725 -0.9855 42089TIP3 OH282840 3.388 9.574 0.831 -0.0374 -0.7311 -0.2234 42089TIP3 H182841 3.364 9.664 0.809 1.8665 -0.4376 -1.3416 42089TIP3 H282842 3.386 9.571 0.927 -1.4757 0.0674 -0.1948 42090TIP3 OH282843 10.658 1.622 4.903 -0.9613 -0.2018 0.1420 42090TIP3 H182844 10.732 1.626 4.843 -1.7729 -0.0810 -0.8811 42090TIP3 H282845 10.641 1.529 4.913 -1.3917 -0.2065 -0.5561 42091TIP3 OH282846 9.318 1.386 12.742 -0.3981 0.2143 0.6260 42091TIP3 H182847 9.390 1.324 12.749 0.1471 0.8106 0.3880 42091TIP3 H282848 9.255 1.343 12.684 -1.3611 -1.3420 2.6733 42092TIP3 OH282849 8.933 3.505 2.366 -0.2197 -0.9027 -1.1018 42092TIP3 H182850 8.842 3.478 2.378 0.0427 -0.4747 3.4694 42092TIP3 H282851 8.982 3.454 2.431 1.6147 3.7668 1.6494 42093TIP3 OH282852 11.907 6.851 1.794 1.0630 -0.1888 0.5311 42093TIP3 H182853 11.864 6.897 1.866 1.0723 1.9969 -0.7570 42093TIP3 H282854 11.954 6.920 1.747 3.7055 -2.0299 0.2450 42094TIP3 OH282855 1.810 5.652 9.717 -0.1675 0.5687 -0.0487 42094TIP3 H182856 1.784 5.732 9.670 0.3790 0.3411 -0.7516 42094TIP3 H282857 1.828 5.589 9.648 -0.5165 -0.1448 0.5041 42095TIP3 OH282858 4.784 8.140 2.430 -0.1053 -0.1615 -0.9952 42095TIP3 H182859 4.770 8.045 2.422 -0.7472 -0.2714 0.8778 42095TIP3 H282860 4.714 8.169 2.488 1.6252 1.0138 0.5828 42096TIP3 OH282861 4.576 10.878 0.100 0.5253 0.0308 0.1887 42096TIP3 H182862 4.599 10.967 0.073 2.8902 -0.2595 0.9846 42096TIP3 H282863 4.480 10.878 0.103 0.4464 2.9543 1.4595 42097TIP3 OH282864 7.425 4.437 3.719 -0.2458 0.7397 0.3476 42097TIP3 H182865 7.361 4.367 3.731 0.6546 -0.3791 -1.0713 42097TIP3 H282866 7.491 4.421 3.787 -0.0598 0.2118 0.0490 42098TIP3 OH282867 11.718 3.888 12.520 0.1430 -0.1824 -0.1533 42098TIP3 H182868 11.729 3.826 12.448 -0.0181 0.0163 -0.3511 42098TIP3 H282869 11.803 3.890 12.562 0.3417 -0.0354 -0.5543 42099TIP3 OH282870 5.610 2.203 10.648 -0.4281 0.4642 0.2994 42099TIP3 H182871 5.588 2.296 10.647 0.8235 0.8059 1.1975 42099TIP3 H282872 5.581 2.173 10.735 -0.1302 0.2135 0.3147 42100TIP3 OH282873 6.168 7.211 3.042 -0.2397 -0.4668 -0.0194 42100TIP3 H182874 6.115 7.203 3.121 -0.7791 0.5882 -0.2495 42100TIP3 H282875 6.130 7.148 2.981 -0.9957 0.0088 -0.0497 42101TIP3 OH282876 1.437 6.994 2.744 -0.2851 -0.1256 0.5138 42101TIP3 H182877 1.358 6.970 2.695 0.3186 0.6883 -0.9198 42101TIP3 H282878 1.449 7.087 2.727 0.4973 -0.0390 1.4370 42102TIP3 OH282879 9.910 4.683 8.746 0.1354 0.4169 0.1299 42102TIP3 H182880 10.003 4.684 8.725 0.3913 -0.1751 1.1733 42102TIP3 H282881 9.898 4.604 8.798 -0.8324 0.8296 0.5543 42103TIP3 OH282882 6.536 7.139 1.487 -0.4059 -0.0653 0.1562 42103TIP3 H182883 6.570 7.139 1.398 -0.5731 -0.1513 0.0910 42103TIP3 H282884 6.610 7.163 1.542 -0.5054 0.8314 -0.0854 42104TIP3 OH282885 8.612 10.723 3.012 0.4794 0.1558 -0.0353 42104TIP3 H182886 8.587 10.647 2.960 1.7262 0.1685 -0.6867 42104TIP3 H282887 8.550 10.723 3.085 0.0643 -1.1125 -0.3610 42105TIP3 OH282888 8.025 7.285 1.851 0.1253 0.0399 -0.7324 42105TIP3 H182889 7.948 7.231 1.873 -0.6291 0.1170 -2.9427 42105TIP3 H282890 7.989 7.372 1.836 0.9412 0.5174 -0.0200 42106TIP3 OH282891 5.148 1.037 1.679 -0.1971 -0.5614 0.3967 42106TIP3 H182892 5.242 1.029 1.661 0.1696 0.2419 1.7494 42106TIP3 H282893 5.111 1.077 1.600 0.5843 -0.9531 -0.1764 42107TIP3 OH282894 10.331 5.576 12.181 -0.1153 -0.5547 0.0942 42107TIP3 H182895 10.380 5.502 12.146 -0.9417 -0.5539 -1.0788 42107TIP3 H282896 10.330 5.560 12.276 3.2786 0.1239 0.3857 42108TIP3 OH282897 3.980 7.893 0.804 0.4411 -0.4454 0.2804 42108TIP3 H182898 3.917 7.919 0.872 0.7178 -0.5576 0.5806 42108TIP3 H282899 4.029 7.972 0.785 -0.7601 0.0345 -1.0188 42109TIP3 OH282900 2.698 0.927 1.863 0.2212 -0.1652 -0.4084 42109TIP3 H182901 2.770 0.902 1.804 -0.2187 -3.5591 0.2873 42109TIP3 H282902 2.619 0.899 1.817 -0.4262 0.5798 0.2325 42110TIP3 OH282903 1.756 6.194 9.466 -0.4742 -0.6761 -0.1395 42110TIP3 H182904 1.770 6.275 9.418 1.3868 0.7771 2.6025 42110TIP3 H282905 1.806 6.128 9.418 -1.5654 -0.1358 -2.0922 42111TIP3 OH282906 4.629 0.066 12.083 0.3057 0.2535 -0.1617 42111TIP3 H182907 4.558 0.002 12.084 -0.3889 1.0011 -0.3185 42111TIP3 H282908 4.708 0.015 12.100 -0.3180 -0.5325 0.4313 42112TIP3 OH282909 2.436 1.180 12.764 0.0412 -0.2654 -0.4820 42112TIP3 H182910 2.454 1.147 12.852 -2.2912 -0.2430 0.0545 42112TIP3 H282911 2.403 1.104 12.716 -1.0625 0.2634 -0.5806 42113TIP3 OH282912 4.699 6.570 9.635 0.4745 -0.5775 -0.2358 42113TIP3 H182913 4.694 6.556 9.730 -1.1570 -0.3326 -0.2469 42113TIP3 H282914 4.754 6.647 9.624 -1.2264 0.8437 0.6991 42114TIP3 OH282915 4.448 4.547 0.766 0.2073 -0.5915 0.4748 42114TIP3 H182916 4.541 4.554 0.744 -0.2548 -1.1646 -1.8775 42114TIP3 H282917 4.411 4.631 0.740 -0.5938 -1.7590 -2.5302 42115TIP3 OH282918 6.195 11.837 2.829 -0.1736 -0.1025 -0.6167 42115TIP3 H182919 6.117 11.784 2.812 -1.1373 0.8261 0.7470 42115TIP3 H282920 6.213 11.825 2.922 1.6103 -0.6389 -0.9859 42116TIP3 OH282921 7.944 5.768 3.296 -0.4102 0.4807 0.3972 42116TIP3 H182922 7.960 5.753 3.389 -1.1183 -0.2176 0.4181 42116TIP3 H282923 7.981 5.692 3.252 -2.3759 -0.5321 0.3483 42117TIP3 OH282924 8.055 6.173 3.783 0.1540 -0.0457 0.4431 42117TIP3 H182925 8.131 6.224 3.757 -0.7540 0.8389 -0.5383 42117TIP3 H282926 8.010 6.227 3.848 -0.4100 0.0708 -0.0438 42118TIP3 OH282927 6.466 11.285 3.010 0.5544 0.3770 -0.0507 42118TIP3 H182928 6.482 11.241 2.926 -2.2089 -0.0748 -0.4528 42118TIP3 H282929 6.526 11.360 3.010 2.0540 -0.7436 -1.4786 42119TIP3 OH282930 3.755 0.780 0.731 -0.2079 -0.1753 -0.0885 42119TIP3 H182931 3.770 0.687 0.720 0.5284 -0.0830 0.0696 42119TIP3 H282932 3.660 0.788 0.742 -0.1910 -0.9928 0.7679 42120TIP3 OH282933 3.781 4.534 1.150 0.6875 -0.1291 0.3099 42120TIP3 H182934 3.822 4.538 1.236 -1.0799 -1.0167 1.2392 42120TIP3 H282935 3.819 4.457 1.108 0.4130 -0.5941 0.9131 42121TIP3 OH282936 5.650 3.419 12.170 0.0027 0.0898 -0.2516 42121TIP3 H182937 5.735 3.447 12.206 -0.5201 2.0875 -0.4635 42121TIP3 H282938 5.594 3.496 12.178 -1.5642 -0.9351 -0.8942 42122TIP3 OH282939 6.294 7.006 3.245 -0.3028 -0.4572 -0.0515 42122TIP3 H182940 6.279 7.039 3.157 0.7192 0.5544 0.1290 42122TIP3 H282941 6.353 7.070 3.285 -1.8088 -0.1358 1.8326 42123TIP3 OH282942 5.360 1.698 3.560 0.1026 0.1151 -0.1273 42123TIP3 H182943 5.361 1.608 3.593 0.8122 0.3203 0.4220 42123TIP3 H282944 5.452 1.723 3.556 -0.1404 1.2564 0.9306 42124TIP3 OH282945 9.902 2.563 12.926 0.4434 0.4416 0.0352 42124TIP3 H182946 9.853 2.488 12.960 -0.5527 1.1648 0.2884 42124TIP3 H282947 9.834 2.620 12.889 1.3302 0.5379 -1.4880 42125TIP3 OH282948 2.230 10.553 2.908 0.5710 -0.8980 0.3763 42125TIP3 H182949 2.244 10.500 2.829 1.1395 -0.5232 0.2169 42125TIP3 H282950 2.197 10.637 2.875 -1.6887 -1.6006 0.7147 42126TIP3 OH282951 6.834 4.500 2.980 -0.1468 -0.3126 0.5347 42126TIP3 H182952 6.815 4.410 2.952 -0.1955 -0.1994 0.1968 42126TIP3 H282953 6.764 4.552 2.941 -0.5058 -0.2173 1.2955 42127TIP3 OH282954 4.107 2.934 0.251 0.0895 -0.2026 0.7432 42127TIP3 H182955 4.131 3.002 0.188 0.6105 0.6353 1.8180 42127TIP3 H282956 4.123 2.973 0.337 1.0810 -1.9172 1.4017 42128TIP3 OH282957 9.225 7.246 3.864 -0.7403 -0.6989 -0.0802 42128TIP3 H182958 9.186 7.280 3.784 -1.2057 -0.4766 0.2378 42128TIP3 H282959 9.245 7.324 3.916 -0.2286 -0.8287 -0.0701 42129TIP3 OH282960 6.854 9.650 0.555 -0.0574 -0.9320 0.3495 42129TIP3 H182961 6.853 9.711 0.482 0.7822 0.4577 1.4419 42129TIP3 H282962 6.881 9.566 0.517 -0.9799 -0.5785 -1.1357 42130TIP3 OH282963 4.108 4.540 0.370 0.6654 -0.4815 -0.3550 42130TIP3 H182964 4.112 4.630 0.336 -0.2664 -1.0771 -2.2022 42130TIP3 H282965 4.172 4.538 0.441 -0.4705 2.1007 0.8789 42131TIP3 OH282966 1.393 8.238 3.012 0.3576 0.5007 0.1979 42131TIP3 H182967 1.339 8.159 3.006 -0.0166 0.6824 0.9688 42131TIP3 H282968 1.362 8.295 2.941 1.0685 -0.2928 -0.7683 42132TIP3 OH282969 5.504 4.841 4.646 -0.4146 0.2773 -0.4532 42132TIP3 H182970 5.501 4.925 4.601 -1.2557 0.1253 -0.6986 42132TIP3 H282971 5.480 4.776 4.580 -0.2843 -0.1014 -0.1392 42133TIP3 OH282972 4.790 6.944 2.401 -0.0338 0.3065 0.0092 42133TIP3 H182973 4.766 7.033 2.425 0.8144 0.4829 0.2081 42133TIP3 H282974 4.722 6.890 2.442 -0.4233 0.8377 0.0735 42134TIP3 OH282975 8.165 8.389 8.307 0.3534 0.5135 -0.1231 42134TIP3 H182976 8.081 8.353 8.337 0.1553 1.2698 0.2537 42134TIP3 H282977 8.151 8.483 8.302 0.4712 0.4462 -2.3925 42135TIP3 OH282978 3.076 10.379 3.633 -0.4849 -0.4726 1.1763 42135TIP3 H182979 2.981 10.377 3.625 -0.4033 -1.5428 0.1150 42135TIP3 H282980 3.095 10.462 3.676 -1.8051 0.5606 -0.1257 42136TIP3 OH282981 1.287 10.025 10.341 0.2494 -0.1981 -0.4630 42136TIP3 H182982 1.306 9.992 10.429 0.3542 -0.7694 -0.6958 42136TIP3 H282983 1.351 9.981 10.285 1.2105 1.3229 -0.6196 42137TIP3 OH282984 5.001 6.748 2.007 -0.0835 0.1192 -0.1219 42137TIP3 H182985 5.055 6.745 1.928 -0.5293 -1.1524 -0.3990 42137TIP3 H282986 4.978 6.656 2.024 -1.6265 0.5678 0.3557 42138TIP3 OH282987 9.048 2.476 11.846 -0.1442 0.0951 -0.3371 42138TIP3 H182988 8.976 2.423 11.879 -0.2287 0.1949 -0.3576 42138TIP3 H282989 9.127 2.430 11.874 -0.1459 -1.9421 -3.2617 42139TIP3 OH282990 6.251 8.401 4.173 -0.1346 0.2371 -0.6378 42139TIP3 H182991 6.180 8.382 4.235 -1.4098 1.7977 -1.5435 42139TIP3 H282992 6.303 8.321 4.170 -0.7652 -0.3173 1.4666 42140TIP3 OH282993 6.747 6.113 11.302 0.4590 -0.1775 0.8623 42140TIP3 H182994 6.765 6.143 11.213 -1.6339 1.2094 0.8328 42140TIP3 H282995 6.730 6.019 11.294 -0.1161 0.0195 -0.2698 42141TIP3 OH282996 6.840 11.316 0.740 -0.3573 0.0074 -0.1997 42141TIP3 H182997 6.785 11.349 0.669 -0.9093 0.6905 0.5299 42141TIP3 H282998 6.781 11.259 0.790 0.1260 -0.7562 -0.4775 42142TIP3 OH282999 6.801 1.421 10.608 0.2222 -0.0183 0.1542 42142TIP3 H183000 6.748 1.365 10.666 1.1136 -0.3726 0.6443 42142TIP3 H283001 6.839 1.360 10.545 0.0491 0.2352 -0.1979 42143TIP3 OH283002 5.500 0.221 9.078 -0.6662 0.1437 0.3644 42143TIP3 H183003 5.461 0.225 8.990 0.4441 0.7932 -0.1115 42143TIP3 H283004 5.552 0.301 9.086 2.2982 -1.6108 0.1336 42144TIP3 OH283005 6.950 11.435 2.193 0.3765 -0.3666 -0.0941 42144TIP3 H183006 6.865 11.396 2.216 -0.3696 1.1626 -0.1144 42144TIP3 H283007 7.005 11.360 2.171 -0.8224 -1.4389 0.3763 42145TIP3 OH283008 8.558 3.509 0.964 0.1487 -0.0153 0.5053 42145TIP3 H183009 8.521 3.591 0.995 1.8803 0.9150 0.2614 42145TIP3 H283010 8.485 3.448 0.962 -1.0897 1.4044 1.1066 42146TIP3 OH283011 7.697 8.300 9.121 0.0186 -0.2616 0.2613 42146TIP3 H183012 7.693 8.379 9.175 -1.1088 0.5255 -0.9082 42146TIP3 H283013 7.616 8.254 9.141 0.0336 -0.4280 -0.0499 42147TIP3 OH283014 10.786 9.702 2.375 0.3312 -0.3558 -0.5076 42147TIP3 H183015 10.694 9.709 2.347 0.5132 0.0336 -1.0281 42147TIP3 H283016 10.790 9.620 2.424 -0.7019 0.4621 1.0575 42148TIP3 OH283017 10.784 5.480 1.832 0.4044 0.6534 0.1514 42148TIP3 H183018 10.857 5.541 1.821 0.3719 0.7883 0.6703 42148TIP3 H283019 10.826 5.395 1.844 0.4771 0.7176 0.3594 42149TIP3 OH283020 7.884 8.816 9.871 0.7001 -0.6178 0.3547 42149TIP3 H183021 7.830 8.894 9.880 1.4267 -0.1235 0.5666 42149TIP3 H283022 7.933 8.829 9.790 -0.7146 -1.8447 -0.7376 42150TIP3 OH283023 6.919 0.425 8.842 -0.0454 -0.0868 0.8492 42150TIP3 H183024 6.981 0.414 8.770 0.1285 0.7822 0.8624 42150TIP3 H283025 6.839 0.383 8.811 -0.3888 1.4249 -0.4068 42151TIP3 OH283026 1.014 11.032 10.343 0.4274 0.0647 -0.4158 42151TIP3 H183027 1.037 10.964 10.406 -0.6910 0.3379 0.3008 42151TIP3 H283028 1.097 11.051 10.297 1.7676 1.2625 2.2671 42152TIP3 OH283029 2.062 4.963 11.464 0.4205 -0.0281 -0.0183 42152TIP3 H183030 2.020 4.903 11.402 0.1489 -0.1183 0.2468 42152TIP3 H283031 1.990 5.018 11.496 0.1913 -1.1800 1.5837 42153TIP3 OH283032 2.984 0.115 9.548 -0.5697 0.4293 -0.2765 42153TIP3 H183033 3.039 0.052 9.502 1.0573 1.9018 -0.4155 42153TIP3 H283034 2.901 0.069 9.561 0.8614 -2.1215 0.5249 42154TIP3 OH283035 1.529 7.049 1.188 -0.1292 -0.1696 0.1183 42154TIP3 H183036 1.590 7.070 1.258 0.2900 0.4559 -0.4206 42154TIP3 H283037 1.530 7.126 1.131 2.1915 -1.9165 -2.4804 42155TIP3 OH283038 8.905 6.925 8.254 0.3721 0.4466 -0.2097 42155TIP3 H183039 8.918 6.956 8.344 0.3943 0.4590 -0.2172 42155TIP3 H283040 8.969 6.855 8.244 2.1954 2.1461 -1.0854 42156TIP3 OH283041 10.923 5.384 4.576 0.6437 -1.2165 -0.4041 42156TIP3 H183042 10.963 5.318 4.519 0.6736 -2.3186 0.8249 42156TIP3 H283043 10.996 5.421 4.625 0.3820 -2.2832 0.8835 42157TIP3 OH283044 2.104 8.641 1.852 -0.4386 0.3456 0.2225 42157TIP3 H183045 2.041 8.634 1.780 -0.0090 0.4382 -0.1649 42157TIP3 H283046 2.182 8.596 1.821 -0.5522 -0.4244 0.9924 42158TIP3 OH283047 11.314 0.426 9.375 -0.1843 -0.1237 -0.1396 42158TIP3 H183048 11.278 0.504 9.335 -3.6563 -1.9781 -1.0390 42158TIP3 H283049 11.240 0.385 9.420 2.2603 -1.0622 3.5956 42159TIP3 OH283050 2.957 6.266 9.916 -0.3754 -0.2210 0.5110 42159TIP3 H183051 2.958 6.182 9.960 2.4471 1.3292 3.9546 42159TIP3 H283052 3.003 6.251 9.833 1.2424 -1.8631 1.6465 42160TIP3 OH283053 4.697 5.614 1.835 -0.0381 -0.6171 0.4692 42160TIP3 H183054 4.636 5.688 1.837 -0.2633 -0.7994 0.3539 42160TIP3 H283055 4.776 5.648 1.793 0.1072 -0.2528 1.0282 42161TIP3 OH283056 3.744 1.201 0.187 -0.0473 0.3962 -0.3980 42161TIP3 H183057 3.711 1.266 0.250 1.2157 1.2401 -0.5587 42161TIP3 H283058 3.738 1.118 0.233 -0.6876 0.7699 0.2242 42162TIP3 OH283059 4.586 6.889 0.711 0.8001 0.0133 0.3357 42162TIP3 H183060 4.678 6.905 0.731 0.4011 0.5074 1.8944 42162TIP3 H283061 4.545 6.873 0.796 -0.7845 0.9828 -0.2051 42163TIP3 OH283062 4.550 4.496 3.162 0.2594 -0.3834 0.2938 42163TIP3 H183063 4.534 4.406 3.191 1.4482 -1.2418 -1.5387 42163TIP3 H283064 4.608 4.487 3.086 -1.7213 1.7418 -1.6572 42164TIP3 OH283065 1.290 5.721 9.759 -0.2507 0.2800 0.2054 42164TIP3 H183066 1.376 5.704 9.797 0.2226 -0.1596 -1.0114 42164TIP3 H283067 1.260 5.800 9.803 0.5090 0.1132 1.0706 42165TIP3 OH283068 9.370 0.226 0.145 -0.4200 0.3153 0.4652 42165TIP3 H183069 9.361 0.240 0.051 -0.0339 -0.4665 0.3054 42165TIP3 H283070 9.434 0.292 0.173 0.9031 -0.6608 -0.1615 42166TIP3 OH283071 8.816 8.097 3.455 0.6960 0.3294 0.1989 42166TIP3 H183072 8.752 8.168 3.452 -0.8589 -0.7944 3.0064 42166TIP3 H283073 8.859 8.107 3.540 0.5444 -1.9544 0.6139 42167TIP3 OH283074 4.024 4.064 9.961 -0.2267 0.6969 0.4034 42167TIP3 H183075 4.058 3.975 9.970 -1.5915 -0.2384 -2.3263 42167TIP3 H283076 4.073 4.102 9.888 -2.7106 0.3662 -1.6158 42168TIP3 OH283077 6.764 4.165 4.489 -0.1659 -0.3095 0.9237 42168TIP3 H183078 6.854 4.141 4.466 -0.5926 -0.4275 -0.7009 42168TIP3 H283079 6.738 4.101 4.555 0.2472 -1.5485 -0.0857 42169TIP3 OH283080 10.257 5.782 12.441 -0.2794 -0.5068 0.6589 42169TIP3 H183081 10.307 5.705 12.465 -1.3602 -0.9384 1.6859 42169TIP3 H283082 10.177 5.748 12.400 -0.3014 0.1036 0.1752 42170TIP3 OH283083 10.059 9.053 11.626 -0.2377 -0.2061 -0.2312 42170TIP3 H183084 9.966 9.074 11.620 -0.0670 0.2960 -1.1892 42170TIP3 H283085 10.063 8.960 11.603 -0.4505 -0.1072 -0.6815 42171TIP3 OH283086 10.313 6.969 3.174 0.2691 -0.0158 0.1183 42171TIP3 H183087 10.337 6.933 3.259 -1.8938 -1.1727 0.3039 42171TIP3 H283088 10.305 7.063 3.190 2.9517 0.2567 0.3681 42172TIP3 OH283089 10.974 0.091 10.768 0.4254 0.3691 0.2320 42172TIP3 H183090 10.971 0.113 10.675 -0.8455 1.2561 0.4540 42172TIP3 H283091 10.997 -0.002 10.770 0.6211 0.3737 -0.9531 42173TIP3 OH283092 3.819 6.979 2.611 -0.1131 -0.4373 0.0971 42173TIP3 H183093 3.886 6.963 2.545 0.2850 -0.5363 0.5248 42173TIP3 H283094 3.804 6.893 2.651 -1.8150 -0.8245 -1.2245 42174TIP3 OH283095 3.475 0.600 1.240 0.1195 -0.5088 -0.3626 42174TIP3 H183096 3.448 0.551 1.162 -1.9798 -2.5942 1.4957 42174TIP3 H283097 3.499 0.532 1.303 -1.5390 0.8595 1.8954 42175TIP3 OH283098 3.529 11.569 11.889 -0.0524 -0.6444 0.0483 42175TIP3 H183099 3.514 11.585 11.796 -0.0528 2.6697 0.5133 42175TIP3 H283100 3.444 11.540 11.923 -0.8365 0.9052 -0.5129 42176TIP3 OH283101 2.836 4.556 4.260 -0.2813 0.2814 -0.5740 42176TIP3 H183102 2.916 4.534 4.214 0.1200 -0.7846 0.5704 42176TIP3 H283103 2.853 4.532 4.351 -1.6759 0.6116 -0.1976 42177TIP3 OH283104 5.309 8.239 12.168 -0.4145 -0.2890 -0.2187 42177TIP3 H183105 5.304 8.334 12.170 -0.0403 -0.2465 -0.8859 42177TIP3 H283106 5.275 8.211 12.253 -1.0267 0.4113 -0.2223 42178TIP3 OH283107 3.844 1.692 3.232 0.4943 0.2696 0.2471 42178TIP3 H183108 3.785 1.751 3.185 1.7524 0.1586 -1.6050 42178TIP3 H283109 3.822 1.605 3.200 0.6080 0.0554 0.7433 42179TIP3 OH283110 10.219 1.144 11.736 -0.5944 0.0251 0.2376 42179TIP3 H183111 10.144 1.093 11.769 0.2108 -1.7344 -0.5054 42179TIP3 H283112 10.184 1.190 11.659 -1.2272 0.2558 0.6522 42180TIP3 OH283113 10.793 0.758 0.846 -0.1219 -0.2843 0.1355 42180TIP3 H183114 10.822 0.848 0.863 1.2365 -0.5093 -0.8135 42180TIP3 H283115 10.779 0.755 0.751 -1.8857 -0.6142 0.3676 42181TIP3 OH283116 2.256 6.753 12.922 -0.0388 -0.3182 0.0375 42181TIP3 H183117 2.178 6.773 12.869 -0.4911 -0.7449 0.5404 42181TIP3 H283118 2.242 6.799 13.004 0.0919 -0.6690 0.2555 42182TIP3 OH283119 4.235 2.724 1.109 0.1007 -0.3212 0.2732 42182TIP3 H183120 4.254 2.644 1.159 1.5003 0.8855 1.8003 42182TIP3 H283121 4.143 2.716 1.084 0.1039 -2.2208 0.7051 42183TIP3 OH283122 11.407 4.993 0.446 0.1836 0.2602 -0.0664 42183TIP3 H183123 11.458 4.976 0.525 -0.2961 -0.4307 0.1079 42183TIP3 H283124 11.366 5.078 0.462 1.4952 0.9593 -0.3343 42184TIP3 OH283125 6.946 3.674 0.880 0.1946 0.3774 -0.9084 42184TIP3 H183126 6.912 3.602 0.934 3.0706 -2.0181 -2.0211 42184TIP3 H283127 7.029 3.698 0.923 0.4839 1.3145 -1.9605 42185TIP3 OH283128 6.690 2.173 8.438 0.2489 -0.0553 0.2623 42185TIP3 H183129 6.753 2.225 8.390 -2.0845 1.4459 -1.3791 42185TIP3 H283130 6.649 2.234 8.499 -0.0726 -0.8385 0.8564 42186TIP3 OH283131 1.070 5.135 3.430 0.1706 0.7875 -0.4282 42186TIP3 H183132 1.142 5.191 3.399 1.0698 -0.1725 -0.1057 42186TIP3 H283133 1.066 5.064 3.366 0.4913 0.0476 0.3568 42187TIP3 OH283134 7.681 3.081 8.917 0.2529 -0.2829 -0.2146 42187TIP3 H183135 7.687 3.096 8.823 -0.0936 -2.0693 -0.5568 42187TIP3 H283136 7.688 3.168 8.956 1.3141 0.4025 -1.8387 42188TIP3 OH283137 9.722 9.783 0.095 -0.4333 0.1160 -0.1905 42188TIP3 H183138 9.696 9.712 0.154 -1.6790 1.4189 0.9001 42188TIP3 H283139 9.677 9.763 0.013 -0.0214 -0.8365 -0.1972 42189TIP3 OH283140 8.521 6.372 11.628 -0.0515 0.5505 -0.0914 42189TIP3 H183141 8.610 6.405 11.627 -0.0727 0.6010 -0.3812 42189TIP3 H283142 8.480 6.412 11.551 -0.4089 0.7695 0.2059 42190TIP3 OH283143 2.844 3.247 0.608 -0.2676 0.4683 0.3515 42190TIP3 H183144 2.885 3.270 0.692 1.5824 -0.1336 -0.3211 42190TIP3 H283145 2.784 3.176 0.630 -0.0730 0.5637 1.2395 42191TIP3 OH283146 0.726 5.545 12.742 0.6566 -0.0401 -0.6279 42191TIP3 H183147 0.648 5.515 12.695 0.3421 0.8454 -0.6878 42191TIP3 H283148 0.797 5.491 12.707 0.5680 1.0588 -2.6919 42192TIP3 OH283149 6.494 10.973 8.237 0.4034 0.2818 0.5325 42192TIP3 H183150 6.587 10.979 8.260 0.3452 -1.4197 1.3341 42192TIP3 H283151 6.492 10.911 8.164 -0.2763 -1.5752 2.0435 42193TIP3 OH283152 6.364 5.838 10.927 -0.0243 -0.5681 -0.4877 42193TIP3 H183153 6.409 5.762 10.891 -0.6737 -1.0176 -0.3487 42193TIP3 H283154 6.434 5.891 10.966 0.2983 -1.6110 0.3773 42194TIP3 OH283155 9.336 11.342 3.228 0.0944 -0.2913 0.0063 42194TIP3 H183156 9.323 11.348 3.323 1.9768 1.2118 0.2336 42194TIP3 H283157 9.316 11.251 3.207 -3.8125 0.1139 1.1924 42195TIP3 OH283158 10.909 2.968 11.262 -0.0336 -0.8984 0.2202 42195TIP3 H183159 10.968 3.043 11.271 -2.8122 1.1979 5.6874 42195TIP3 H283160 10.847 2.994 11.195 0.1774 0.8955 0.6760 42196TIP3 OH283161 1.500 8.915 12.953 -0.1868 -0.0961 -0.3790 42196TIP3 H183162 1.502 9.010 12.956 -0.4763 -0.0984 2.1482 42196TIP3 H283163 1.573 8.891 12.896 0.9297 1.6126 0.2554 42197TIP3 OH283164 10.322 10.284 10.917 0.3051 -0.1150 -0.1045 42197TIP3 H183165 10.287 10.213 10.971 1.6304 -0.5277 0.2499 42197TIP3 H283166 10.309 10.363 10.970 0.7898 -0.3975 0.4422 42198TIP3 OH283167 10.328 4.374 3.911 0.6133 0.5664 0.0361 42198TIP3 H183168 10.359 4.441 3.972 -0.6323 3.0545 -1.8395 42198TIP3 H283169 10.344 4.412 3.824 -1.7837 -0.7745 -1.0904 42199TIP3 OH283170 3.729 11.589 1.540 0.5969 -0.1236 -0.3358 42199TIP3 H183171 3.726 11.519 1.475 0.5797 -0.2263 -0.2224 42199TIP3 H283172 3.788 11.557 1.608 -0.7132 -0.7220 0.5550 42200TIP3 OH283173 2.287 3.434 12.749 0.2951 0.0141 0.1553 42200TIP3 H183174 2.264 3.527 12.754 -0.2440 -0.1722 1.4974 42200TIP3 H283175 2.202 3.389 12.742 0.4266 -0.4660 1.4010 42201TIP3 OH283176 5.856 4.635 10.133 -0.1761 -0.2250 0.1549 42201TIP3 H183177 5.819 4.717 10.100 0.3244 -0.2618 -0.5234 42201TIP3 H283178 5.950 4.643 10.117 -0.1003 -0.8538 0.2433 42202TIP3 OH283179 1.364 0.479 12.633 0.4146 0.2635 0.1489 42202TIP3 H183180 1.396 0.569 12.621 2.7260 -0.1377 2.3647 42202TIP3 H283181 1.444 0.426 12.640 -0.8841 -2.0313 -1.1816 42203TIP3 OH283182 7.490 8.014 0.725 0.0755 -0.4572 -0.7157 42203TIP3 H183183 7.410 8.056 0.693 0.7652 3.8384 2.3149 42203TIP3 H283184 7.464 7.923 0.741 -3.8453 0.4087 -1.0323 42204TIP3 OH283185 11.300 10.195 7.704 -0.3436 0.0654 -0.2371 42204TIP3 H183186 11.264 10.284 7.708 -0.5353 0.1283 -2.3192 42204TIP3 H283187 11.386 10.202 7.745 -0.5778 1.1024 0.0928 42205TIP3 OH283188 10.037 10.175 4.276 -0.5691 0.1767 0.8585 42205TIP3 H183189 10.125 10.136 4.277 -0.7387 -0.2714 -0.1378 42205TIP3 H283190 10.018 10.194 4.368 0.6683 0.5113 1.0608 42206TIP3 OH283191 2.517 9.420 9.266 -0.5595 -0.0963 0.8297 42206TIP3 H183192 2.434 9.381 9.239 0.1186 -1.4275 0.5861 42206TIP3 H283193 2.579 9.347 9.266 0.3193 0.6106 2.3148 42207TIP3 OH283194 1.597 2.582 10.033 0.0830 -0.2147 0.4184 42207TIP3 H183195 1.691 2.567 10.046 0.3343 -0.2650 -1.2247 42207TIP3 H283196 1.584 2.571 9.938 -1.6296 -0.4726 0.6524 42208TIP3 OH283197 9.294 7.406 10.157 0.1505 0.1052 0.1930 42208TIP3 H183198 9.314 7.447 10.073 1.7138 -0.7792 0.0942 42208TIP3 H283199 9.296 7.312 10.139 -2.9817 -0.1241 0.5023 42209TIP3 OH283200 4.103 9.188 0.524 -0.5792 -0.0870 -0.2525 42209TIP3 H183201 4.076 9.246 0.453 0.6171 1.5889 0.5865 42209TIP3 H283202 4.199 9.190 0.521 -0.5068 -0.1682 1.2310 42210TIP3 OH283203 2.421 9.151 11.902 0.2845 -0.1381 0.1731 42210TIP3 H183204 2.466 9.068 11.885 -2.7163 -1.7194 -0.6648 42210TIP3 H283205 2.394 9.145 11.994 -0.3544 -0.3406 -0.0223 42211TIP3 OH283206 5.307 1.681 12.578 -0.1824 0.2926 0.2370 42211TIP3 H183207 5.239 1.616 12.563 0.9032 -1.1497 1.2809 42211TIP3 H283208 5.262 1.754 12.621 -0.9347 -0.9798 1.6665 42212TIP3 OH283209 4.549 6.565 0.615 0.6315 -0.1933 0.2254 42212TIP3 H183210 4.590 6.501 0.557 0.2250 1.5393 -2.1504 42212TIP3 H283211 4.455 6.553 0.602 0.5428 0.5138 0.1452 42213TIP3 OH283212 6.149 1.097 1.042 0.0299 -0.3003 0.3208 42213TIP3 H183213 6.195 1.018 1.070 -0.6740 -0.8022 0.0975 42213TIP3 H283214 6.100 1.069 0.965 -0.0223 0.4253 0.0903 42214TIP3 OH283215 8.829 11.521 11.090 0.3913 0.4649 -0.0674 42214TIP3 H183216 8.855 11.443 11.041 0.0818 0.6605 -0.5438 42214TIP3 H283217 8.854 11.501 11.180 1.3881 0.2946 -0.3673 42215TIP3 OH283218 8.550 5.694 12.008 -0.2998 0.0511 0.5343 42215TIP3 H183219 8.546 5.728 12.098 1.2930 -0.3809 0.8034 42215TIP3 H283220 8.578 5.769 11.956 -0.6609 0.1573 0.4950 42216TIP3 OH283221 3.822 1.625 3.554 -0.0955 -0.4952 0.2444 42216TIP3 H183222 3.855 1.711 3.582 -2.4052 0.4829 0.1787 42216TIP3 H283223 3.819 1.631 3.458 0.6130 -1.0255 0.1791 42217TIP3 OH283224 2.818 4.091 8.637 0.4034 0.1599 -0.1779 42217TIP3 H183225 2.904 4.081 8.596 0.8858 4.5528 -0.7569 42217TIP3 H283226 2.837 4.105 8.730 0.1756 -0.1337 -0.0846 42218TIP3 OH283227 7.567 8.894 11.293 0.0518 0.5297 0.0860 42218TIP3 H183228 7.629 8.943 11.238 0.0302 0.4360 -0.0233 42218TIP3 H283229 7.512 8.848 11.231 2.2848 -2.4755 0.1269 42219TIP3 OH283230 11.843 11.312 0.005 0.8281 0.3408 0.2370 42219TIP3 H183231 11.921 11.258 0.018 -0.4219 -1.1945 1.8965 42219TIP3 H283232 11.769 11.253 0.020 -0.6535 2.1360 0.4734 42220TIP3 OH283233 7.645 2.881 7.782 0.2432 -0.0185 -0.8999 42220TIP3 H183234 7.585 2.816 7.819 1.0245 0.0726 0.5796 42220TIP3 H283235 7.732 2.847 7.800 0.6679 0.2776 -2.2748 42221TIP3 OH283236 7.051 10.431 10.425 -0.2706 -0.0421 0.6835 42221TIP3 H183237 7.101 10.356 10.456 0.7078 0.5251 0.5361 42221TIP3 H283238 7.061 10.497 10.494 -0.1122 0.3682 0.2743 42222TIP3 OH283239 11.237 6.330 9.459 -0.3370 0.1218 0.0585 42222TIP3 H183240 11.224 6.251 9.406 -2.4069 0.4162 0.0285 42222TIP3 H283241 11.281 6.299 9.538 0.0940 -0.8326 -0.5460 42223TIP3 OH283242 8.802 8.549 0.440 0.2112 0.1717 -0.3234 42223TIP3 H183243 8.832 8.639 0.449 -0.3055 0.3370 -0.2396 42223TIP3 H283244 8.787 8.538 0.346 0.6851 0.0374 -0.3863 42224TIP3 OH283245 7.298 0.344 3.995 -0.4747 -0.5019 0.2587 42224TIP3 H183246 7.309 0.380 4.083 -0.7618 -0.2882 0.2076 42224TIP3 H283247 7.233 0.275 4.005 -1.7637 0.6362 -0.0786 42225TIP3 OH283248 11.700 1.472 7.923 -1.0837 0.0347 -0.3092 42225TIP3 H183249 11.666 1.546 7.873 -1.9609 0.9623 1.5470 42225TIP3 H283250 11.722 1.510 8.008 -1.0571 -1.7460 0.5102 42226TIP3 OH283251 0.475 2.816 11.894 -0.1236 0.1324 0.0804 42226TIP3 H183252 0.455 2.810 11.987 -1.1224 -0.6248 -0.1629 42226TIP3 H283253 0.491 2.725 11.867 2.0494 0.5297 -0.1141 42227TIP3 OH283254 5.608 9.655 1.182 -0.4451 0.3095 0.1505 42227TIP3 H183255 5.620 9.565 1.211 -2.5290 -0.2555 -0.5344 42227TIP3 H283256 5.682 9.672 1.124 -0.0926 -0.9994 0.1877 42228TIP3 OH283257 8.115 3.581 8.976 0.0287 0.3227 -0.9941 42228TIP3 H183258 8.093 3.674 8.977 0.3937 0.4809 2.2747 42228TIP3 H283259 8.087 3.548 9.061 1.0458 -2.2960 -1.5653 42229TIP3 OH283260 8.863 2.948 10.482 -0.4272 0.5690 -0.2582 42229TIP3 H183261 8.833 2.865 10.520 -1.5881 0.9766 -0.2344 42229TIP3 H283262 8.951 2.961 10.517 -0.4107 -0.4231 0.0962 42230TIP3 OH283263 11.404 1.480 3.748 0.0597 0.4912 0.0229 42230TIP3 H183264 11.352 1.433 3.683 -1.5784 -0.7337 2.0917 42230TIP3 H283265 11.341 1.536 3.793 0.1818 -1.6380 3.1644 42231TIP3 OH283266 4.047 5.689 9.886 0.1490 -0.8277 -0.4336 42231TIP3 H183267 3.957 5.697 9.919 1.1180 0.0632 2.3060 42231TIP3 H283268 4.057 5.760 9.823 -0.6859 -0.1014 0.2306 42232TIP3 OH283269 2.861 3.793 0.503 -0.0322 0.5525 0.1032 42232TIP3 H183270 2.910 3.736 0.444 -0.1524 -1.5124 1.8413 42232TIP3 H283271 2.913 3.874 0.507 1.5114 -0.3568 -0.5645 42233TIP3 OH283272 4.029 10.844 12.529 -0.1183 0.1503 -0.2415 42233TIP3 H183273 3.993 10.903 12.463 0.1751 -1.4697 -1.9174 42233TIP3 H283274 3.968 10.771 12.532 0.2897 -0.1689 0.7458 42234TIP3 OH283275 1.218 5.036 9.344 -0.0190 0.4896 -0.1033 42234TIP3 H183276 1.180 5.052 9.258 -2.9229 1.7366 1.2370 42234TIP3 H283277 1.182 5.106 9.399 -0.0467 -1.4403 2.5667 42235TIP3 OH283278 9.593 4.998 0.301 0.0618 -0.2934 -0.0070 42235TIP3 H183279 9.569 4.986 0.393 1.4283 0.7921 0.5200 42235TIP3 H283280 9.540 4.934 0.254 -0.5984 -0.9280 1.5425 42236TIP3 OH283281 2.036 9.663 2.878 0.1178 -0.1769 0.4888 42236TIP3 H183282 2.046 9.594 2.813 -1.6929 0.1747 -0.2418 42236TIP3 H283283 1.948 9.649 2.913 -0.1627 1.5575 0.5444 42237TIP3 OH283284 2.950 5.133 12.809 0.4174 -0.2002 0.0914 42237TIP3 H183285 2.960 5.222 12.775 1.2719 -0.4280 -0.2879 42237TIP3 H283286 3.040 5.102 12.821 0.1697 -0.2956 2.1465 42238TIP3 OH283287 0.718 4.587 7.703 -0.1132 -0.1225 0.4371 42238TIP3 H183288 0.663 4.657 7.738 0.3783 -0.0888 1.1596 42238TIP3 H283289 0.662 4.542 7.640 -0.0161 1.7385 -1.0577 42239TIP3 OH283290 5.650 11.037 2.436 0.2041 0.4866 0.0586 42239TIP3 H183291 5.638 10.963 2.377 0.9813 -0.0735 0.5671 42239TIP3 H283292 5.578 11.030 2.499 -0.3045 0.7629 -0.4861 42240TIP3 OH283293 9.291 4.097 10.944 0.4640 -0.3729 -0.0192 42240TIP3 H183294 9.230 4.169 10.960 -0.3045 -0.9827 -0.1564 42240TIP3 H283295 9.362 4.111 11.007 1.6041 1.9017 -1.6485 42241TIP3 OH283296 10.051 9.023 1.015 0.9996 -0.0601 0.4816 42241TIP3 H183297 10.034 8.953 0.952 -1.9223 -0.4096 1.5160 42241TIP3 H283298 10.015 9.101 0.974 0.2532 -0.0472 1.1383 42242TIP3 OH283299 9.009 3.926 9.523 0.4589 0.0372 -0.2902 42242TIP3 H183300 8.976 4.013 9.502 2.5238 1.0205 0.3077 42242TIP3 H283301 9.066 3.939 9.598 0.2826 -1.9679 0.2539 42243TIP3 OH283302 3.606 11.538 8.349 -0.1804 0.2995 -0.2328 42243TIP3 H183303 3.573 11.449 8.337 1.9256 -0.9243 2.1074 42243TIP3 H283304 3.668 11.550 8.277 -0.2106 -0.2470 -0.3585 42244TIP3 OH283305 2.145 11.474 0.842 -0.1667 0.2674 0.1253 42244TIP3 H183306 2.180 11.458 0.754 -3.4044 -0.3893 -1.1879 42244TIP3 H283307 2.200 11.543 0.878 2.0155 -0.2888 -1.9043 42245TIP3 OH283308 0.115 1.586 2.321 0.4565 -0.1966 -0.1427 42245TIP3 H183309 0.197 1.579 2.370 0.3394 1.8760 0.4110 42245TIP3 H283310 0.068 1.505 2.341 2.2244 -1.3074 -0.2527 42246TIP3 OH283311 3.613 2.424 2.441 -0.0227 -0.3239 0.3249 42246TIP3 H183312 3.554 2.387 2.376 -1.4768 -0.5827 1.7256 42246TIP3 H283313 3.599 2.519 2.433 -0.6155 -0.3790 0.6079 42247TIP3 OH283314 6.485 9.462 0.459 -0.4929 -0.3934 -0.2518 42247TIP3 H183315 6.462 9.483 0.550 -1.6117 0.4887 -0.7229 42247TIP3 H283316 6.408 9.485 0.408 0.4350 0.0028 -1.5463 42248TIP3 OH283317 7.781 9.069 11.205 -0.0307 -0.4758 -0.4254 42248TIP3 H183318 7.753 9.118 11.283 -0.0779 -0.5635 -0.3877 42248TIP3 H283319 7.800 9.137 11.140 1.1010 -0.3377 0.0254 42249TIP3 OH283320 2.589 6.196 11.060 0.4602 -0.1398 0.2421 42249TIP3 H183321 2.541 6.224 10.982 0.2435 -1.2201 -0.0382 42249TIP3 H283322 2.622 6.277 11.099 -3.2302 0.8981 1.5686 42250TIP3 OH283323 1.579 4.407 8.356 -0.0084 -0.3710 -0.5903 42250TIP3 H183324 1.670 4.416 8.384 -0.1139 -0.5610 -0.1729 42250TIP3 H283325 1.584 4.396 8.261 0.3209 0.8002 -0.7176 42251TIP3 OH283326 0.917 4.621 7.973 0.3081 -0.2556 0.6772 42251TIP3 H183327 0.929 4.716 7.968 0.0071 -0.2158 0.6906 42251TIP3 H283328 0.920 4.592 7.881 -0.7064 -0.0909 0.5814 42252TIP3 OH283329 8.525 2.249 2.476 0.0123 0.3017 -0.1489 42252TIP3 H183330 8.586 2.296 2.420 0.1325 0.1849 -0.1162 42252TIP3 H283331 8.488 2.316 2.534 0.5161 0.2819 0.1997 42253TIP3 OH283332 7.658 8.824 12.250 0.3202 0.2947 1.0195 42253TIP3 H183333 7.583 8.766 12.240 -0.1053 0.9734 0.1085 42253TIP3 H283334 7.726 8.769 12.289 0.1167 -0.9834 -0.3217 42254TIP3 OH283335 2.567 5.568 3.482 -0.2988 0.0609 -0.6019 42254TIP3 H183336 2.600 5.570 3.571 -1.4277 1.9482 -0.1743 42254TIP3 H283337 2.613 5.495 3.441 -0.5299 -1.5539 1.7965 42255TIP3 OH283338 6.770 9.809 0.292 0.3705 0.2578 -0.1525 42255TIP3 H183339 6.856 9.767 0.295 0.3025 0.1713 1.2507 42255TIP3 H283340 6.731 9.779 0.210 0.9727 -1.1166 0.0439 42256TIP3 OH283341 4.387 8.288 9.414 -0.4305 -0.3508 0.9373 42256TIP3 H183342 4.427 8.213 9.458 0.2449 0.3926 1.6154 42256TIP3 H283343 4.311 8.310 9.468 0.7733 0.9786 2.1684 42257TIP3 OH283344 3.211 2.592 8.791 0.3891 0.6490 -0.1353 42257TIP3 H183345 3.159 2.519 8.824 2.0528 -0.5623 -0.1133 42257TIP3 H283346 3.245 2.635 8.869 -0.1191 1.1351 -0.1676 42258TIP3 OH283347 2.104 10.707 11.644 0.4658 0.3543 -0.6009 42258TIP3 H183348 2.054 10.763 11.585 0.4485 0.0704 -0.8608 42258TIP3 H283349 2.041 10.641 11.674 0.0098 1.4720 1.0903 42259TIP3 OH283350 2.481 5.410 12.073 0.3107 0.2266 -0.4590 42259TIP3 H183351 2.444 5.325 12.100 0.4958 0.7810 1.7838 42259TIP3 H283352 2.529 5.391 11.993 -1.0974 -1.4181 -0.9873 42260TIP3 OH283353 11.889 9.835 3.571 -0.2508 0.7823 0.1906 42260TIP3 H183354 11.811 9.874 3.611 -0.3820 -0.6164 1.3454 42260TIP3 H283355 11.903 9.753 3.618 -0.7457 -1.3089 -3.0145 42261TIP3 OH283356 2.520 1.574 0.110 -0.2919 0.2388 0.2209 42261TIP3 H183357 2.458 1.502 0.097 1.7419 -1.7771 1.0630 42261TIP3 H283358 2.535 1.576 0.204 0.7546 0.8421 0.0614 42262TIP3 OH283359 7.127 0.714 11.512 -0.1014 -0.6874 0.1021 42262TIP3 H183360 7.042 0.672 11.525 -0.3419 0.4004 2.7159 42262TIP3 H283361 7.116 0.770 11.435 -2.0737 0.1272 0.9258 42263TIP3 OH283362 10.843 8.091 -0.004 0.0438 -0.0936 0.2214 42263TIP3 H183363 10.793 8.012 -0.029 -0.6250 0.4008 -0.0421 42263TIP3 H283364 10.874 8.073 0.084 -0.6339 -0.4072 0.4045 42264TIP3 OH283365 6.055 8.966 11.351 0.0850 -0.1274 -0.0681 42264TIP3 H183366 6.140 8.933 11.381 0.5022 0.5839 -0.4534 42264TIP3 H283367 6.026 8.902 11.285 -0.5840 -1.4013 1.3940 42265TIP3 OH283368 0.560 6.941 2.036 -0.2615 0.3324 -1.0098 42265TIP3 H183369 0.560 6.874 2.105 -2.2826 -0.7447 -1.9613 42265TIP3 H283370 0.477 6.988 2.049 -1.4629 -0.8933 -3.5146 42266TIP3 OH283371 7.913 11.046 10.469 0.0921 -0.0241 1.1859 42266TIP3 H183372 7.899 11.111 10.538 0.8483 0.9626 0.4443 42266TIP3 H283373 7.955 10.972 10.514 0.6429 0.6287 1.7849 42267TIP3 OH283374 2.624 6.703 12.136 -0.1226 0.0225 0.1663 42267TIP3 H183375 2.612 6.719 12.042 -0.0996 0.1499 0.1851 42267TIP3 H283376 2.537 6.678 12.168 -0.1259 -0.0417 0.1079 42268TIP3 OH283377 9.840 3.143 3.463 0.4813 -0.1453 0.6931 42268TIP3 H183378 9.774 3.120 3.529 -0.4090 1.0939 0.2620 42268TIP3 H283379 9.804 3.110 3.381 1.0223 -0.6151 0.6423 42269TIP3 OH283380 5.896 0.300 1.412 -0.1781 -0.4595 -0.3028 42269TIP3 H183381 5.894 0.395 1.421 2.3022 -0.4366 0.7159 42269TIP3 H283382 5.982 0.281 1.374 -0.6340 -2.3018 -0.4997 42270TIP3 OH283383 6.262 8.241 10.977 0.0289 0.1568 0.9607 42270TIP3 H183384 6.235 8.237 10.885 1.0547 -2.3503 0.6849 42270TIP3 H283385 6.181 8.225 11.026 -0.2865 0.0911 0.4280 42271TIP3 OH283386 1.634 11.415 0.683 0.0950 0.0456 0.7278 42271TIP3 H183387 1.679 11.335 0.655 1.5546 0.9991 0.2180 42271TIP3 H283388 1.627 11.406 0.778 0.0047 -0.8032 0.6503 42272TIP3 OH283389 0.645 3.426 12.546 -0.1928 0.1410 0.0502 42272TIP3 H183390 0.561 3.463 12.570 0.5718 0.1063 3.2585 42272TIP3 H283391 0.698 3.500 12.517 -0.4628 0.6349 0.8067 42273TIP3 OH283392 11.727 5.448 9.873 -0.1940 0.6394 -0.1398 42273TIP3 H183393 11.643 5.460 9.918 -0.9762 -0.0805 -1.3500 42273TIP3 H283394 11.718 5.365 9.826 1.3128 0.4070 -0.0660 42274TIP3 OH283395 4.305 10.852 3.985 -0.0457 0.4101 -0.0112 42274TIP3 H183396 4.342 10.777 3.938 0.5214 0.1069 0.8887 42274TIP3 H283397 4.266 10.814 4.064 -1.8399 0.7980 -0.6790 42275TIP3 OH283398 7.318 6.739 0.048 0.1503 0.0522 0.0265 42275TIP3 H183399 7.330 6.667 -0.014 1.5147 0.6972 -0.4926 42275TIP3 H283400 7.407 6.772 0.064 -0.3236 0.7863 1.2602 42276TIP3 OH283401 10.209 2.399 11.020 -0.2664 0.0639 -0.3953 42276TIP3 H183402 10.239 2.384 10.930 0.6210 -0.9755 0.0528 42276TIP3 H283403 10.234 2.319 11.067 0.6405 1.1977 1.1186 42277TIP3 OH283404 9.922 10.426 1.866 0.2008 -0.1478 0.3993 42277TIP3 H183405 10.013 10.398 1.873 0.3739 0.6397 1.7071 42277TIP3 H283406 9.905 10.431 1.772 0.4546 -3.5653 0.0452 42278TIP3 OH283407 3.086 10.727 1.949 0.4729 0.5661 -0.2056 42278TIP3 H183408 3.045 10.679 1.877 2.5676 -3.4605 0.9744 42278TIP3 H283409 3.037 10.699 2.026 1.5866 0.5423 0.5086 42279TIP3 OH283410 8.670 8.910 0.364 0.2796 -0.4726 -0.2345 42279TIP3 H183411 8.754 8.863 0.363 -0.0996 -1.1898 0.4591 42279TIP3 H283412 8.676 8.967 0.441 0.7612 0.6809 -1.1075 42280TIP3 OH283413 6.110 2.457 1.901 0.1494 -0.4622 -0.6954 42280TIP3 H183414 6.153 2.518 1.960 -0.1677 -0.6682 -0.2471 42280TIP3 H283415 6.088 2.509 1.824 -0.2474 0.0177 -0.2600 42281TIP3 OH283416 0.123 10.945 10.470 0.5710 0.2510 -0.6431 42281TIP3 H183417 0.037 10.984 10.456 0.1670 -0.6809 -0.7935 42281TIP3 H283418 0.106 10.863 10.515 1.6167 1.6017 2.5303 42282TIP3 OH283419 2.902 8.559 10.886 0.4957 0.1057 -0.0514 42282TIP3 H183420 2.847 8.630 10.921 0.6123 0.1752 -0.0092 42282TIP3 H283421 2.969 8.546 10.953 0.6484 0.1561 -0.1942 42283TIP3 OH283422 1.653 7.333 0.921 0.5539 0.2033 0.1427 42283TIP3 H183423 1.736 7.380 0.913 -0.3312 1.6335 -1.3369 42283TIP3 H283424 1.603 7.383 0.985 -0.3209 1.2180 -1.2934 42284TIP3 OH283425 11.061 10.756 3.170 0.6680 0.2501 0.6772 42284TIP3 H183426 11.123 10.757 3.243 0.3594 2.4116 0.9706 42284TIP3 H283427 10.998 10.688 3.193 0.5807 0.8875 2.4262 42285TIP3 OH283428 2.674 9.264 9.996 0.1483 0.3929 0.0488 42285TIP3 H183429 2.693 9.178 10.035 1.2990 0.3687 -0.5175 42285TIP3 H283430 2.687 9.326 10.067 -0.2054 0.1471 0.3355 42286TIP3 OH283431 0.474 2.335 0.453 -0.1271 -0.7610 0.0046 42286TIP3 H183432 0.474 2.426 0.424 0.6968 -0.2690 1.4505 42286TIP3 H283433 0.386 2.322 0.490 0.7897 0.6069 3.0135 42287TIP3 OH283434 6.201 6.169 4.640 -0.0558 0.5864 -0.1458 42287TIP3 H183435 6.289 6.185 4.675 -0.9766 3.0959 1.2677 42287TIP3 H283436 6.192 6.233 4.569 -0.6793 0.2560 -0.3636 42288TIP3 OH283437 3.368 2.679 11.678 -0.2588 -0.3588 -0.2684 42288TIP3 H183438 3.410 2.763 11.657 -2.9179 1.7275 1.8816 42288TIP3 H283439 3.380 2.669 11.772 0.1119 -2.5306 -0.5096 42289TIP3 OH283440 0.031 11.733 8.105 0.6297 -0.2530 0.6849 42289TIP3 H183441 -0.018 11.815 8.100 2.7945 1.1143 0.1813 42289TIP3 H283442 0.113 11.757 8.148 1.1298 -2.2762 0.9647 42290TIP3 OH283443 5.577 1.705 8.763 -0.2402 -0.1838 -0.3940 42290TIP3 H183444 5.664 1.689 8.728 0.3502 0.5313 0.7037 42290TIP3 H283445 5.586 1.689 8.857 -0.8524 1.6002 -0.0111 42291TIP3 OH283446 10.452 3.883 11.611 -0.4654 0.2469 0.0791 42291TIP3 H183447 10.395 3.814 11.577 -1.4798 1.7826 -1.5801 42291TIP3 H283448 10.465 3.941 11.536 1.5902 1.0723 1.0108 42292TIP3 OH283449 4.882 11.521 11.525 0.0331 -0.1532 0.1193 42292TIP3 H183450 4.878 11.614 11.545 1.6139 -0.4215 1.9339 42292TIP3 H283451 4.872 11.477 11.609 -1.1812 -1.6805 -0.7624 42293TIP3 OH283452 10.797 4.451 8.969 -0.5785 -0.2966 -0.2784 42293TIP3 H183453 10.820 4.359 8.955 2.1325 0.1107 0.9085 42293TIP3 H283454 10.868 4.500 8.929 -1.8956 1.3401 -0.7535 42294TIP3 OH283455 -0.014 9.061 9.834 -0.4070 0.0454 -0.2495 42294TIP3 H183456 0.014 9.036 9.922 -2.8619 1.9750 1.1902 42294TIP3 H283457 0.068 9.074 9.786 1.0917 1.1916 2.4309 42295TIP3 OH283458 7.865 1.858 12.008 -0.1224 -0.2353 0.5359 42295TIP3 H183459 7.874 1.923 11.939 0.7313 -2.0226 -1.1140 42295TIP3 H283460 7.954 1.832 12.029 -0.4683 -2.2440 -0.2527 42296TIP3 OH283461 9.985 0.862 3.458 -0.1498 -0.0588 0.6016 42296TIP3 H183462 9.897 0.896 3.444 -0.4652 -0.9539 0.2989 42296TIP3 H283463 10.043 0.927 3.419 -0.8456 -0.8987 -2.0898 42297TIP3 OH283464 2.143 6.392 11.098 0.0607 -0.2500 0.0986 42297TIP3 H183465 2.195 6.312 11.104 -0.3572 -0.5571 -0.2575 42297TIP3 H283466 2.151 6.433 11.184 0.7097 -0.3997 0.1157 42298TIP3 OH283467 7.396 3.521 1.071 0.4225 -0.2430 0.0134 42298TIP3 H183468 7.487 3.534 1.042 0.2512 1.0317 -0.0016 42298TIP3 H283469 7.361 3.456 1.010 0.4016 1.5434 -1.9768 42299TIP3 OH283470 1.309 11.133 1.057 0.2315 -0.2237 0.2703 42299TIP3 H183471 1.301 11.045 1.018 0.8970 -0.4355 0.6047 42299TIP3 H283472 1.220 11.155 1.083 -0.1382 -0.3155 -0.8605 42300TIP3 OH283473 1.852 10.718 12.032 0.2849 0.1125 -0.4112 42300TIP3 H183474 1.797 10.783 12.076 -1.7667 -1.8783 0.1106 42300TIP3 H283475 1.886 10.764 11.955 -0.5379 1.9782 0.2775 42301TIP3 OH283476 4.314 3.648 1.297 0.4710 -0.0910 0.4739 42301TIP3 H183477 4.402 3.646 1.333 0.5251 1.2031 0.4547 42301TIP3 H283478 4.257 3.654 1.373 0.3638 -1.3301 0.5063 42302TIP3 OH283479 9.861 2.789 10.356 0.2400 0.3100 -0.7445 42302TIP3 H183480 9.888 2.776 10.265 0.7689 -0.9228 -0.4269 42302TIP3 H283481 9.801 2.864 10.352 -1.2951 -0.9002 -2.4173 42303TIP3 OH283482 6.420 1.152 12.196 -0.2502 -0.2013 0.5506 42303TIP3 H183483 6.333 1.125 12.167 0.1542 -2.0542 0.9480 42303TIP3 H283484 6.480 1.095 12.147 0.8066 1.4954 -0.2274 42304TIP3 OH283485 0.714 3.156 12.659 0.3233 -0.5642 0.3750 42304TIP3 H183486 0.673 3.237 12.627 0.2194 -1.3274 -1.5399 42304TIP3 H283487 0.802 3.159 12.624 0.5914 -0.9161 1.0008 42305TIP3 OH283488 8.782 4.127 1.245 -0.1754 0.4062 0.0105 42305TIP3 H183489 8.831 4.048 1.268 -0.3911 -0.1555 -1.3409 42305TIP3 H283490 8.846 4.185 1.205 -0.2861 0.3204 -0.2987 42306TIP3 OH283491 7.989 1.927 11.325 -0.3512 0.0999 0.4113 42306TIP3 H183492 7.991 2.023 11.320 -0.8389 0.1199 0.5914 42306TIP3 H283493 8.038 1.906 11.404 -0.2174 0.1976 0.3549 42307TIP3 OH283494 10.238 10.516 11.676 -0.4163 0.1442 -0.0886 42307TIP3 H183495 10.157 10.522 11.727 -0.8170 1.5318 -0.8302 42307TIP3 H283496 10.257 10.607 11.651 1.8877 -0.0261 0.8230 42308TIP3 OH283497 4.540 0.280 8.634 -0.4854 -0.0465 -0.3296 42308TIP3 H183498 4.622 0.231 8.643 -0.3293 0.3913 0.7682 42308TIP3 H283499 4.478 0.233 8.690 -0.8950 -0.1512 -0.8573 42309TIP3 OH283500 0.084 11.277 1.297 -0.1645 -0.7456 0.5330 42309TIP3 H183501 0.177 11.266 1.313 -0.0625 0.4706 0.8813 42309TIP3 H283502 0.059 11.352 1.351 -1.3722 -1.1357 0.5484 42310TIP3 OH283503 2.993 11.245 3.017 -0.5915 0.0713 -0.3026 42310TIP3 H183504 2.975 11.314 2.953 -0.1523 -0.3191 -0.8597 42310TIP3 H283505 3.066 11.197 2.980 -0.8623 -0.6681 0.1040 42311TIP3 OH283506 4.952 7.431 4.398 -0.5221 0.7989 -0.3146 42311TIP3 H183507 4.918 7.344 4.420 -0.4164 1.1513 1.3809 42311TIP3 H283508 4.874 7.484 4.381 -0.5626 0.2303 -2.0246 42312TIP3 OH283509 2.691 4.277 10.111 0.1928 0.1610 -0.3705 42312TIP3 H183510 2.654 4.347 10.165 -0.5137 -0.4709 -0.0283 42312TIP3 H283511 2.765 4.319 10.066 -0.5677 1.2832 -0.6293 42313TIP3 OH283512 2.092 4.825 9.128 0.3284 -0.0042 -0.3731 42313TIP3 H183513 2.111 4.887 9.199 0.0364 -2.1276 1.7054 42313TIP3 H283514 2.168 4.767 9.126 -1.3110 -2.3692 1.0224 42314TIP3 OH283515 6.756 2.483 10.288 0.1495 0.1875 -0.1578 42314TIP3 H183516 6.753 2.529 10.371 -0.4567 1.7422 -0.9928 42314TIP3 H283517 6.849 2.468 10.271 0.4247 1.7194 -0.1510 42315TIP3 OH283518 11.897 0.715 0.704 0.2405 0.4784 0.2948 42315TIP3 H183519 11.817 0.679 0.741 0.5319 -1.7727 -1.0638 42315TIP3 H283520 11.873 0.739 0.615 0.9249 0.2625 0.0446 42316TIP3 OH283521 2.943 9.613 8.452 -0.0971 -0.5624 -0.9928 42316TIP3 H183522 2.905 9.527 8.435 -1.1080 -0.1898 -0.6948 42316TIP3 H283523 2.869 9.667 8.480 0.6630 0.1805 -0.3563 42317TIP3 OH283524 3.261 10.033 9.354 -0.3265 0.0211 -0.2480 42317TIP3 H183525 3.319 9.975 9.402 -1.6223 -0.7621 0.4348 42317TIP3 H283526 3.202 10.069 9.421 -0.2194 1.2975 -0.8203 42318TIP3 OH283527 1.243 8.725 9.071 -0.3322 -0.0190 -0.4765 42318TIP3 H183528 1.177 8.794 9.073 -1.1808 -0.8025 -0.4307 42318TIP3 H283529 1.327 8.771 9.069 -0.5770 1.2063 4.1515 42319TIP3 OH283530 7.300 4.885 10.994 -0.3349 0.5841 0.0606 42319TIP3 H183531 7.310 4.954 11.060 -0.9861 -0.0096 0.7932 42319TIP3 H283532 7.294 4.932 10.911 -0.5943 1.4044 0.5346 42320TIP3 OH283533 5.145 8.899 10.619 -0.0255 -0.2124 -0.3988 42320TIP3 H183534 5.199 8.961 10.669 0.8589 -1.3129 0.0484 42320TIP3 H283535 5.204 8.828 10.596 -0.9138 -0.6832 -1.3115 42321TIP3 OH283536 7.040 0.719 11.225 -0.0932 0.0399 -0.2494 42321TIP3 H183537 6.966 0.661 11.210 -0.4391 0.7952 -1.6979 42321TIP3 H283538 7.117 0.664 11.212 -0.3964 -0.4674 0.0640 42322TIP3 OH283539 11.238 4.142 2.161 -0.5517 -0.2914 -0.4749 42322TIP3 H183540 11.189 4.144 2.244 -0.7992 -0.6424 -0.6111 42322TIP3 H283541 11.262 4.234 2.146 -2.5416 0.1641 -1.2235 42323TIP3 OH283542 8.361 6.163 4.477 0.0736 0.2377 0.7515 42323TIP3 H183543 8.363 6.122 4.564 -1.3213 -0.3919 0.5050 42323TIP3 H283544 8.350 6.089 4.416 1.1651 0.6558 0.0135 42324TIP3 OH283545 11.324 3.953 12.058 -0.1286 0.0366 -0.7009 42324TIP3 H183546 11.399 3.965 12.117 1.1189 2.6530 -2.6230 42324TIP3 H283547 11.280 4.039 12.058 -3.3590 -1.4275 0.4734 42325TIP3 OH283548 6.752 9.067 12.171 -0.2447 0.1397 -0.5093 42325TIP3 H183549 6.799 9.096 12.249 3.9942 0.9636 -3.0403 42325TIP3 H283550 6.777 8.975 12.161 1.4352 0.7031 -2.1253 42326TIP3 OH283551 3.198 11.860 4.629 0.0035 -0.0795 -0.1208 42326TIP3 H183552 3.217 11.953 4.627 -0.8603 0.2268 2.1548 42326TIP3 H283553 3.280 11.819 4.658 0.9964 -0.3254 -3.0153 42327TIP3 OH283554 9.400 4.661 10.927 0.4866 -0.5827 0.1054 42327TIP3 H183555 9.373 4.660 10.835 -3.2858 -1.2260 1.0372 42327TIP3 H283556 9.395 4.753 10.953 1.7483 -0.3720 -0.3015 42328TIP3 OH283557 4.755 11.076 12.040 -0.0321 0.2048 -0.4919 42328TIP3 H183558 4.796 11.136 12.102 0.5514 -0.3193 -0.3506 42328TIP3 H283559 4.687 11.032 12.090 1.7537 -1.6967 0.4268 42329TIP3 OH283560 1.849 6.090 0.212 0.4471 0.4715 -0.7341 42329TIP3 H183561 1.765 6.136 0.215 -1.2696 -2.4246 -1.3394 42329TIP3 H283562 1.828 5.999 0.230 3.6261 -0.2468 0.0268 42330TIP3 OH283563 2.914 10.406 1.611 -0.4397 -0.1981 -0.5254 42330TIP3 H183564 2.978 10.352 1.566 1.2290 -0.1250 1.6101 42330TIP3 H283565 2.831 10.359 1.599 0.3024 -1.2614 -1.8152 42331TIP3 OH283566 5.429 11.751 0.860 0.7284 0.3476 0.7165 42331TIP3 H183567 5.499 11.686 0.851 2.2457 1.6777 2.2033 42331TIP3 H283568 5.471 11.834 0.836 -0.9853 0.9253 -0.5025 42332TIP3 OH283569 4.926 1.574 3.154 -0.1720 0.3810 -0.6611 42332TIP3 H183570 4.904 1.654 3.202 -1.5254 0.3029 -1.1150 42332TIP3 H283571 4.895 1.503 3.211 1.7168 0.1033 0.1012 42333TIP3 OH283572 0.989 7.212 0.313 -0.6126 0.0652 -0.6802 42333TIP3 H183573 0.915 7.198 0.372 1.0828 -1.9680 1.1808 42333TIP3 H283574 1.042 7.278 0.358 -0.3045 -0.0102 -0.9319 42334TIP3 OH283575 11.086 11.941 3.005 -0.2589 0.5246 -0.0453 42334TIP3 H183576 11.042 11.856 3.004 0.2191 0.2440 1.0496 42334TIP3 H283577 11.177 11.920 3.028 0.3657 1.1369 -1.8343 42335TIP3 OH283578 1.061 5.043 10.736 -0.6743 0.4511 -0.3204 42335TIP3 H183579 1.029 5.101 10.805 0.1288 0.7963 -0.2172 42335TIP3 H283580 1.154 5.031 10.757 -0.6240 -0.1385 -0.8577 42336TIP3 OH283581 5.162 10.700 11.286 0.4992 -0.0231 -0.1120 42336TIP3 H183582 5.245 10.747 11.293 1.1767 -0.8860 -1.7202 42336TIP3 H283583 5.111 10.748 11.221 0.2290 -0.1569 -0.0026 42337TIP3 OH283584 9.319 11.349 0.131 -0.6552 -0.0463 0.0333 42337TIP3 H183585 9.244 11.349 0.190 -0.7253 -0.8356 -0.0433 42337TIP3 H283586 9.304 11.424 0.073 -0.5966 0.7190 0.9844 42338TIP3 OH283587 11.665 0.742 11.386 0.1318 0.4298 0.0186 42338TIP3 H183588 11.739 0.798 11.411 -1.0446 1.2843 1.8055 42338TIP3 H283589 11.683 0.658 11.427 2.3503 -0.9604 -3.4027 42339TIP3 OH283590 4.880 4.501 12.523 0.0348 1.2306 -0.3795 42339TIP3 H183591 4.821 4.539 12.458 0.3960 0.4876 -1.1589 42339TIP3 H283592 4.967 4.513 12.487 0.3332 1.7510 0.4694 42340TIP3 OH283593 7.690 4.015 10.123 0.4281 0.1834 0.0414 42340TIP3 H183594 7.703 3.941 10.183 -1.1773 -0.1235 0.0585 42340TIP3 H283595 7.774 4.061 10.124 0.8388 -0.5013 1.5775 42341TIP3 OH283596 2.047 10.602 10.841 -0.0203 0.1493 -0.0496 42341TIP3 H183597 1.977 10.542 10.815 -0.5297 0.4677 0.5617 42341TIP3 H283598 2.013 10.689 10.822 -0.5039 0.4152 1.8121 42342TIP3 OH283599 0.820 7.437 12.648 -0.2496 -0.0704 -0.0491 42342TIP3 H183600 0.767 7.429 12.568 0.9386 -0.4275 -0.8350 42342TIP3 H283601 0.898 7.485 12.620 1.0363 -1.7616 0.4384 42343TIP3 OH283602 7.614 4.035 11.055 -0.7660 -0.0621 0.3690 42343TIP3 H183603 7.530 4.022 11.011 -0.2968 -2.2636 0.0135 42343TIP3 H283604 7.592 4.086 11.133 -2.0934 1.1430 -0.7299 42344TIP3 OH283605 5.148 6.620 9.610 0.7057 -0.0849 -0.2575 42344TIP3 H183606 5.167 6.711 9.588 0.1199 0.0329 -0.3010 42344TIP3 H283607 5.069 6.599 9.559 0.1499 -0.2521 0.6528 42345TIP3 OH283608 7.771 1.132 12.321 0.9501 -0.2618 0.0958 42345TIP3 H183609 7.850 1.148 12.373 0.9052 2.9588 -0.5640 42345TIP3 H283610 7.790 1.171 12.236 -0.4467 -1.7633 -0.9578 42346TIP3 OH283611 3.210 4.611 2.886 0.2456 0.1028 -0.0623 42346TIP3 H183612 3.180 4.548 2.820 1.1747 -0.4230 -0.0040 42346TIP3 H283613 3.151 4.597 2.960 1.1506 -1.5583 0.4020 42347TIP3 OH283614 4.369 8.025 3.970 0.0894 0.4723 -0.1477 42347TIP3 H183615 4.352 8.108 4.015 0.9586 0.3902 0.3533 42347TIP3 H283616 4.464 8.022 3.959 0.0072 -0.1410 -0.7866 42348TIP3 OH283617 3.311 10.047 10.950 0.3235 0.0242 0.0107 42348TIP3 H183618 3.340 10.076 11.036 0.4332 0.6952 -0.2421 42348TIP3 H283619 3.216 10.038 10.958 0.3700 -0.2093 0.2849 42349TIP3 OH283620 5.024 6.877 12.839 -0.3111 0.3220 -0.2243 42349TIP3 H183621 5.101 6.822 12.853 -0.1481 0.5935 -0.0387 42349TIP3 H283622 4.974 6.831 12.772 -0.4771 -0.3607 0.3531 42350TIP3 OH283623 5.956 4.079 1.461 -0.1724 -0.3928 0.7313 42350TIP3 H183624 6.009 4.084 1.541 -1.4608 3.6575 1.5739 42350TIP3 H283625 5.871 4.045 1.491 -0.8462 1.6841 1.2987 42351TIP3 OH283626 11.289 3.052 8.510 0.0947 0.0953 -0.4835 42351TIP3 H183627 11.291 3.065 8.415 1.0531 -0.2172 -0.5188 42351TIP3 H283628 11.277 2.958 8.521 0.4380 0.0731 -0.2981 42352TIP3 OH283629 8.877 10.631 3.785 0.1645 -0.1284 -0.0436 42352TIP3 H183630 8.957 10.582 3.771 -1.2933 -2.9784 0.7977 42352TIP3 H283631 8.899 10.693 3.855 1.8935 -0.0118 -0.6420 42353TIP3 OH283632 10.697 6.733 11.443 -0.2775 -0.3473 0.3685 42353TIP3 H183633 10.677 6.662 11.503 -1.7648 -0.0242 0.3124 42353TIP3 H283634 10.666 6.812 11.488 -1.3790 -0.0944 -0.7583 42354TIP3 OH283635 6.126 10.925 8.141 -0.3462 0.0239 0.2344 42354TIP3 H183636 6.179 10.845 8.136 0.8960 0.7994 0.3728 42354TIP3 H283637 6.041 10.900 8.106 0.5377 -0.9510 -1.3566 42355TIP3 OH283638 9.382 4.885 2.262 -0.1953 -0.0971 0.1142 42355TIP3 H183639 9.288 4.902 2.257 -0.2051 -0.2783 -0.4684 42355TIP3 H283640 9.423 4.968 2.238 -0.2335 -0.4496 -1.3097 42356TIP3 OH283641 4.891 7.307 9.937 0.1223 -0.3215 0.3444 42356TIP3 H183642 4.915 7.383 9.991 0.8529 1.5204 -2.3229 42356TIP3 H283643 4.961 7.243 9.953 1.1815 0.8182 0.4270 42357TIP3 OH283644 3.421 4.743 3.170 -0.4168 0.7741 -0.3829 42357TIP3 H183645 3.388 4.674 3.226 -2.4721 1.7737 -0.2636 42357TIP3 H283646 3.342 4.790 3.140 0.8009 2.1598 -1.6090 42358TIP3 OH283647 1.341 11.565 12.709 0.4949 -0.6094 0.6580 42358TIP3 H183648 1.259 11.598 12.673 -0.3775 -2.9270 0.3210 42358TIP3 H283649 1.408 11.593 12.646 0.0162 1.3795 0.9858 42359TIP3 OH283650 8.196 8.249 11.926 -0.0507 -0.2025 -0.4057 42359TIP3 H183651 8.240 8.327 11.893 0.4482 -0.4525 -0.3411 42359TIP3 H283652 8.119 8.282 11.972 0.0319 0.2356 -0.5807 42360TIP3 OH283653 5.601 5.725 10.790 1.0276 0.0140 -0.4318 42360TIP3 H183654 5.682 5.674 10.798 2.0552 1.4648 -1.2062 42360TIP3 H283655 5.576 5.715 10.698 1.0510 0.6167 -0.5074 42361TIP3 OH283656 7.659 8.848 1.218 0.1989 -0.2195 -0.4602 42361TIP3 H183657 7.706 8.778 1.173 1.2286 0.6229 -0.7316 42361TIP3 H283658 7.580 8.806 1.253 0.8803 -1.5380 -0.4707 42362TIP3 OH283659 1.147 5.603 3.757 0.0015 0.1990 0.5460 42362TIP3 H183660 1.125 5.671 3.693 -1.4577 0.7596 1.6074 42362TIP3 H283661 1.063 5.568 3.786 0.6871 -2.6537 -0.5193 42363TIP3 OH283662 10.049 2.600 1.147 -0.1819 -0.1695 -0.2626 42363TIP3 H183663 10.028 2.656 1.073 0.6006 -0.8728 -1.0424 42363TIP3 H283664 10.117 2.541 1.114 -2.1772 -2.7773 -0.0730 42364TIP3 OH283665 1.758 9.873 4.789 0.0299 0.2896 -0.3168 42364TIP3 H183666 1.763 9.826 4.706 -2.2399 2.1041 -1.5903 42364TIP3 H283667 1.849 9.885 4.815 0.7569 -2.6440 -1.0938 42365TIP3 OH283668 6.428 5.879 9.643 -0.4856 -0.2627 -0.2242 42365TIP3 H183669 6.384 5.961 9.666 1.0459 -0.0612 2.4498 42365TIP3 H283670 6.507 5.907 9.597 0.1980 -0.1711 0.9686 42366TIP3 OH283671 5.039 11.608 11.114 0.4733 -0.6726 -0.3959 42366TIP3 H183672 5.045 11.540 11.182 1.9006 0.2615 0.4697 42366TIP3 H283673 4.947 11.611 11.091 -0.2610 -0.3192 2.2684 42367TIP3 OH283674 11.555 4.907 11.547 0.4858 -0.2055 -0.0833 42367TIP3 H183675 11.574 4.960 11.624 -0.7822 0.9394 -0.5247 42367TIP3 H283676 11.592 4.821 11.568 0.0489 0.0377 1.8706 42368TIP3 OH283677 2.692 6.533 1.912 0.4408 -0.3131 -0.5374 42368TIP3 H183678 2.778 6.568 1.887 0.3272 0.5430 0.2361 42368TIP3 H283679 2.661 6.489 1.833 0.4389 1.6299 -1.6854 42369TIP3 OH283680 1.237 9.082 11.974 0.2823 0.0470 -0.2528 42369TIP3 H183681 1.237 9.113 11.883 0.3817 1.5488 0.2195 42369TIP3 H283682 1.221 8.988 11.968 1.5848 -0.1161 -1.8983 42370TIP3 OH283683 9.391 2.211 0.068 -0.0198 0.2097 0.5567 42370TIP3 H183684 9.380 2.204 0.163 -0.3983 -0.3607 0.4740 42370TIP3 H283685 9.471 2.262 0.057 -0.9321 1.8517 1.1683 42371TIP3 OH283686 0.181 8.138 1.173 -0.0572 -0.0817 -0.3172 42371TIP3 H183687 0.248 8.203 1.148 1.0458 -1.5507 -1.3382 42371TIP3 H283688 0.175 8.146 1.268 0.9000 0.7308 -0.3093 42372TIP3 OH283689 7.543 6.768 1.285 -0.3268 0.3825 -0.3089 42372TIP3 H183690 7.591 6.809 1.357 0.4392 -0.7227 -0.1683 42372TIP3 H283691 7.494 6.840 1.245 0.5351 1.3177 0.2735 42373TIP3 OH283692 8.293 5.138 3.517 0.2796 0.3431 -0.3398 42373TIP3 H183693 8.383 5.108 3.507 0.2755 -0.4828 1.6864 42373TIP3 H283694 8.250 5.112 3.436 1.4483 -0.7837 -0.6279 42374TIP3 OH283695 5.558 1.934 9.351 -0.3908 0.1337 0.2390 42374TIP3 H183696 5.495 1.904 9.285 -1.4855 0.7294 0.9683 42374TIP3 H283697 5.521 1.904 9.434 -0.0618 1.0503 0.7335 42375TIP3 OH283698 2.541 9.036 0.862 -0.0944 -0.3806 0.1988 42375TIP3 H183699 2.531 9.107 0.926 1.2625 0.9919 -1.0099 42375TIP3 H283700 2.461 9.040 0.809 0.1532 0.5792 -0.1309 42376TIP3 OH283701 8.920 10.893 0.665 0.0274 0.0325 -0.2190 42376TIP3 H183702 8.974 10.910 0.588 -0.7579 -0.1394 -0.8112 42376TIP3 H283703 8.948 10.959 0.728 1.3418 -0.4120 -0.2980 42377TIP3 OH283704 5.225 6.911 1.832 -0.2044 0.7110 -0.6455 42377TIP3 H183705 5.245 6.933 1.923 -0.7895 -0.4582 -0.2074 42377TIP3 H283706 5.297 6.853 1.805 -0.6547 0.0851 -0.5220 42378TIP3 OH283707 11.825 2.783 0.127 -0.2681 -0.4713 -0.1237 42378TIP3 H183708 11.853 2.720 0.060 -1.0353 0.0076 -0.9228 42378TIP3 H283709 11.865 2.752 0.208 1.5250 -0.5057 -0.9691 42379TIP3 OH283710 2.636 4.944 11.926 0.2622 -0.8092 0.6364 42379TIP3 H183711 2.573 4.893 11.977 0.4955 -0.7926 0.9414 42379TIP3 H283712 2.718 4.938 11.975 0.2761 -0.0962 0.7059 42380TIP3 OH283713 0.670 7.625 3.005 -0.1631 0.1451 -0.3041 42380TIP3 H183714 0.671 7.534 2.974 3.8309 0.0856 -0.4331 42380TIP3 H283715 0.592 7.663 2.964 -1.9838 -3.1344 -0.2557 42381TIP3 OH283716 4.795 10.212 10.379 -0.3397 0.2580 -0.0097 42381TIP3 H183717 4.885 10.235 10.401 -0.1281 2.0023 -2.2988 42381TIP3 H283718 4.743 10.281 10.419 -0.5097 0.1365 -0.0201 42382TIP3 OH283719 11.287 9.695 11.325 -0.0182 -0.1527 0.0048 42382TIP3 H183720 11.340 9.637 11.271 -0.3653 -3.3383 2.7917 42382TIP3 H283721 11.197 9.665 11.310 -0.5935 1.8893 -0.9227 42383TIP3 OH283722 1.585 8.391 8.581 0.1410 0.0895 -0.3164 42383TIP3 H183723 1.542 8.309 8.557 0.2267 0.3336 -1.3213 42383TIP3 H283724 1.518 8.440 8.629 -1.0681 0.8812 -2.6988 42384TIP3 OH283725 7.795 10.169 2.023 -0.4210 -0.7913 -0.5625 42384TIP3 H183726 7.853 10.224 1.971 -1.3572 -0.9435 -1.8282 42384TIP3 H283727 7.849 10.093 2.047 0.7328 0.4041 0.7993 42385TIP3 OH283728 2.676 7.639 4.874 0.3561 -0.1171 0.4311 42385TIP3 H183729 2.665 7.716 4.930 0.4455 0.5971 -0.5210 42385TIP3 H283730 2.664 7.671 4.785 0.9613 -1.0939 -0.0241 42386TIP3 OH283731 4.043 9.588 0.594 -0.1749 -0.2603 0.0779 42386TIP3 H183732 3.972 9.628 0.543 0.2240 0.2041 -0.1191 42386TIP3 H283733 4.109 9.564 0.530 0.3765 0.4218 0.3735 42387TIP3 OH283734 2.885 4.500 4.515 -0.0894 0.4589 -0.8263 42387TIP3 H183735 2.885 4.421 4.569 -1.5760 0.4444 -0.8305 42387TIP3 H283736 2.823 4.559 4.558 0.5114 1.3813 -1.1955 42388TIP3 OH283737 0.259 4.549 2.197 -0.2633 0.4417 -0.1155 42388TIP3 H183738 0.310 4.630 2.201 -0.5820 0.6879 -0.8055 42388TIP3 H283739 0.181 4.573 2.147 -0.5105 -0.2148 -0.0516 42389TIP3 OH283740 3.220 2.971 0.641 -0.2330 0.0768 -0.0350 42389TIP3 H183741 3.195 2.978 0.549 -0.0256 -2.6571 -0.3837 42389TIP3 H283742 3.288 2.903 0.642 1.3734 1.5872 1.9009 42390TIP3 OH283743 3.150 9.504 2.790 -0.1785 0.3644 0.1912 42390TIP3 H183744 3.100 9.538 2.716 -1.3281 0.8509 1.1449 42390TIP3 H283745 3.204 9.578 2.818 0.7389 -0.0164 -0.5453 42391TIP3 OH283746 0.432 4.527 1.924 -0.1237 -0.4445 0.2794 42391TIP3 H183747 0.431 4.507 1.831 -0.7564 0.7573 0.0050 42391TIP3 H283748 0.341 4.544 1.947 0.0394 -0.5718 1.0774 42392TIP3 OH283749 0.590 8.550 7.675 -0.8415 -0.2569 0.3812 42392TIP3 H183750 0.620 8.632 7.635 0.5098 -1.1356 -0.5094 42392TIP3 H283751 0.567 8.495 7.600 -0.6607 -1.0773 0.9272 42393TIP3 OH283752 9.891 4.892 1.244 0.4660 0.7179 0.0527 42393TIP3 H183753 9.809 4.849 1.269 0.8496 -0.6644 -0.9200 42393TIP3 H283754 9.864 4.967 1.191 -0.2070 1.3867 1.2998 42394TIP3 OH283755 1.102 5.596 12.780 0.0775 0.2058 -0.1994 42394TIP3 H183756 1.063 5.627 12.698 0.1881 0.7325 -0.0576 42394TIP3 H283757 1.184 5.645 12.788 -1.4841 2.7880 1.9034 42395TIP3 OH283758 5.005 5.493 2.723 0.1627 -0.0587 0.2844 42395TIP3 H183759 4.926 5.442 2.705 0.7978 -0.7727 -0.5219 42395TIP3 H283760 5.075 5.428 2.728 1.0263 0.7343 -0.9745 42396TIP3 OH283761 10.367 4.272 1.424 -0.8181 0.9214 -0.6839 42396TIP3 H183762 10.322 4.356 1.420 -2.7525 -0.0956 -2.5126 42396TIP3 H283763 10.316 4.214 1.367 1.8592 -0.8246 -1.5513 42397TIP3 OH283764 7.636 0.787 12.653 0.3256 0.3614 -0.4144 42397TIP3 H183765 7.615 0.739 12.733 0.8238 1.4437 0.3809 42397TIP3 H283766 7.601 0.875 12.667 1.5437 0.9429 -0.8407 42398TIP3 OH283767 2.460 3.060 12.480 0.1219 0.0087 0.0309 42398TIP3 H183768 2.389 3.014 12.525 -0.0707 1.5843 1.4525 42398TIP3 H283769 2.489 2.999 12.411 -1.3423 -1.4189 0.6157 42399TIP3 OH283770 5.266 7.511 8.579 0.2280 -0.2415 -0.5990 42399TIP3 H183771 5.170 7.509 8.582 0.0975 2.5588 -0.4136 42399TIP3 H283772 5.288 7.485 8.489 -0.7954 0.2495 -1.0097 42400TIP3 OH283773 4.135 1.738 2.470 -0.1977 -0.5427 0.5965 42400TIP3 H183774 4.119 1.719 2.377 -1.1912 -2.0068 1.0428 42400TIP3 H283775 4.224 1.774 2.472 -0.1409 -0.5268 -0.9072 42401TIP3 OH283776 3.780 9.617 3.228 -0.6487 0.1651 -0.1741 42401TIP3 H183777 3.697 9.572 3.241 -1.2777 0.7307 -1.9088 42401TIP3 H283778 3.756 9.705 3.198 0.5761 1.0022 1.1144 42402TIP3 OH283779 3.802 2.169 3.120 -0.0861 -0.4611 0.1667 42402TIP3 H183780 3.825 2.171 3.213 0.0539 -0.4297 0.1330 42402TIP3 H283781 3.818 2.079 3.093 0.2701 -0.3747 0.0788 42403TIP3 OH283782 5.756 9.169 9.474 0.4056 0.0863 -0.5816 42403TIP3 H183783 5.850 9.175 9.491 0.0698 1.3581 1.1501 42403TIP3 H283784 5.721 9.122 9.550 -0.7421 2.7017 0.6599 42404TIP3 OH283785 3.168 6.388 1.562 -0.5856 0.0024 0.4610 42404TIP3 H183786 3.083 6.353 1.591 -1.3151 0.4256 -1.0660 42404TIP3 H283787 3.225 6.311 1.558 -1.5735 -0.6948 -0.8037 42405TIP3 OH283788 3.061 5.947 1.495 0.2997 0.5503 0.2210 42405TIP3 H183789 2.969 5.923 1.497 0.6343 -0.9249 -0.3490 42405TIP3 H283790 3.089 5.945 1.586 -0.5045 2.2579 0.5330 42406TIP3 OH283791 1.890 6.431 2.674 -0.4173 -0.3279 0.7983 42406TIP3 H183792 1.909 6.377 2.751 2.3288 0.7193 0.9894 42406TIP3 H283793 1.977 6.451 2.638 -1.5450 0.8178 -1.4589 42407TIP3 OH283794 1.531 9.329 11.694 0.0746 0.2303 -0.0072 42407TIP3 H183795 1.541 9.421 11.717 -0.0509 0.3200 -0.3153 42407TIP3 H283796 1.442 9.322 11.661 0.3731 0.1683 -0.8071 42408TIP3 OH283797 3.724 7.573 0.206 -0.2003 -0.4315 0.2972 42408TIP3 H183798 3.646 7.519 0.216 0.0011 -0.8149 -0.1786 42408TIP3 H283799 3.701 7.657 0.246 -0.6443 -0.7426 0.6925 42409TIP3 OH283800 10.912 6.655 1.648 0.4594 0.5490 0.0253 42409TIP3 H183801 10.946 6.715 1.582 0.7481 0.9281 0.5049 42409TIP3 H283802 10.988 6.600 1.671 -0.0327 -0.6389 -1.0815 42410TIP3 OH283803 4.691 11.144 9.953 0.1864 0.5476 -0.5637 42410TIP3 H183804 4.661 11.170 10.040 -0.6876 -0.3556 -0.5783 42410TIP3 H283805 4.733 11.059 9.967 -0.4774 0.1238 -1.1043 42411TIP3 OH283806 1.413 5.602 3.799 -0.1320 0.1156 0.0954 42411TIP3 H183807 1.420 5.685 3.847 0.4051 -0.8250 1.7546 42411TIP3 H283808 1.320 5.592 3.782 -0.3984 0.3323 1.2950 42412TIP3 OH283809 10.254 11.688 10.297 0.4753 -0.0559 -0.1177 42412TIP3 H183810 10.275 11.728 10.213 1.5576 -0.4145 -0.0272 42412TIP3 H283811 10.241 11.763 10.356 -1.6779 0.2435 -0.8754 42413TIP3 OH283812 4.608 0.646 12.271 0.4839 0.1503 0.2578 42413TIP3 H183813 4.668 0.701 12.221 1.1542 -0.2725 0.5854 42413TIP3 H283814 4.660 0.569 12.293 0.3042 0.4798 1.9000 42414TIP3 OH283815 8.176 6.691 11.827 -0.4121 0.6646 0.0498 42414TIP3 H183816 8.209 6.757 11.766 0.5729 1.8335 1.7421 42414TIP3 H283817 8.219 6.711 11.910 -0.9509 -1.4456 0.9230 42415TIP3 OH283818 2.080 10.090 8.979 0.0825 0.1981 0.9264 42415TIP3 H183819 2.144 10.138 9.032 3.2673 -3.1091 0.4382 42415TIP3 H283820 2.042 10.026 9.039 0.1617 -0.4330 0.3177 42416TIP3 OH283821 6.096 1.212 12.687 -0.3663 0.2812 -0.6694 42416TIP3 H183822 6.188 1.190 12.672 -0.9226 -1.0221 -2.5605 42416TIP3 H283823 6.097 1.303 12.716 1.4125 1.0820 -2.9105 42417TIP3 OH283824 9.291 6.505 9.363 0.3002 -0.0798 -0.2940 42417TIP3 H183825 9.357 6.442 9.333 0.6010 0.7778 -1.5309 42417TIP3 H283826 9.341 6.573 9.408 0.0300 -0.4621 0.5973 42418TIP3 OH283827 10.228 4.517 10.710 0.1430 -0.5285 -0.1719 42418TIP3 H183828 10.157 4.483 10.764 -0.5180 -1.2369 -1.4245 42418TIP3 H283829 10.218 4.612 10.713 0.7633 -0.4810 1.7517 42419TIP3 OH283830 2.603 3.922 9.733 -0.5536 0.4486 1.0690 42419TIP3 H183831 2.568 3.964 9.654 -0.8482 -0.8934 0.4516 42419TIP3 H283832 2.601 3.990 9.799 1.0428 2.0358 -0.4320 42420TIP3 OH283833 6.343 10.872 3.227 -0.6816 0.5777 0.1432 42420TIP3 H183834 6.384 10.892 3.142 0.0835 -0.9175 0.1201 42420TIP3 H283835 6.350 10.953 3.277 2.3242 0.4641 0.1059 42421TIP3 OH283836 4.307 7.028 10.996 0.4355 0.7620 0.2842 42421TIP3 H183837 4.319 6.934 11.004 -0.2710 0.5858 -0.4930 42421TIP3 H283838 4.384 7.059 10.949 1.0475 0.6969 1.2389 42422TIP3 OH283839 8.408 11.851 1.431 -0.0379 -0.0304 0.0214 42422TIP3 H183840 8.458 11.855 1.513 -3.0462 -1.6961 2.1026 42422TIP3 H283841 8.447 11.778 1.383 1.1855 0.3827 0.3337 42423TIP3 OH283842 8.052 2.201 3.025 0.0257 -0.5218 -0.0105 42423TIP3 H183843 7.978 2.224 3.081 0.0895 -1.7203 0.5863 42423TIP3 H283844 8.114 2.273 3.037 -1.2356 0.7614 -0.9262 42424TIP3 OH283845 7.833 10.157 0.268 -0.2426 -0.9558 -0.1304 42424TIP3 H183846 7.826 10.200 0.182 0.0332 1.5507 0.9934 42424TIP3 H283847 7.896 10.086 0.254 0.9890 0.3485 -1.6872 42425TIP3 OH283848 4.847 6.785 10.441 -0.3693 -0.4064 -0.0210 42425TIP3 H183849 4.925 6.806 10.389 0.3606 -0.2047 1.1180 42425TIP3 H283850 4.775 6.785 10.377 0.4002 0.4147 -0.9231 42426TIP3 OH283851 3.758 0.438 5.051 -0.2218 0.0452 -0.0764 42426TIP3 H183852 3.744 0.496 4.976 -0.1322 0.4205 0.1911 42426TIP3 H283853 3.673 0.437 5.096 0.5117 2.3746 1.5830 42427TIP3 OH283854 10.718 7.958 2.991 -0.6048 -0.0119 -0.1598 42427TIP3 H183855 10.790 7.898 2.973 -1.3245 -1.2402 0.9777 42427TIP3 H283856 10.639 7.907 2.975 -1.2381 0.6436 0.7972 42428TIP3 OH283857 3.520 7.295 12.848 0.1312 0.5030 -0.0974 42428TIP3 H183858 3.503 7.241 12.925 -0.7123 -0.0251 -0.6329 42428TIP3 H283859 3.610 7.325 12.859 0.4721 -0.6554 0.4368 42429TIP3 OH283860 4.791 6.118 2.336 -0.0026 0.6765 0.0559 42429TIP3 H183861 4.724 6.085 2.275 -1.2745 1.0268 1.2068 42429TIP3 H283862 4.870 6.070 2.313 -0.9734 -0.7241 -0.5069 42430TIP3 OH283863 2.020 4.730 11.293 -0.0097 0.3024 0.5609 42430TIP3 H183864 2.081 4.755 11.225 -0.7008 -2.0973 -1.0567 42430TIP3 H283865 2.035 4.637 11.306 -2.6625 -0.1726 0.7476 42431TIP3 OH283866 1.299 0.115 0.386 -0.2822 0.9600 -0.2020 42431TIP3 H183867 1.357 0.042 0.410 -0.7508 1.1113 1.5168 42431TIP3 H283868 1.349 0.165 0.321 1.8300 1.4606 1.6788 42432TIP3 OH283869 1.025 4.637 11.320 0.0711 0.3478 -0.4833 42432TIP3 H183870 1.038 4.612 11.411 -0.9700 -0.5687 -0.5677 42432TIP3 H283871 0.939 4.680 11.318 -0.0845 0.0230 -1.0980 42433TIP3 OH283872 10.259 1.947 3.902 0.5515 0.1626 -0.1080 42433TIP3 H183873 10.294 1.953 3.813 2.2663 -0.4707 0.4885 42433TIP3 H283874 10.298 2.021 3.948 -0.2893 0.4551 0.1505 42434TIP3 OH283875 9.434 5.229 1.373 0.4607 0.7222 0.1228 42434TIP3 H183876 9.508 5.271 1.417 -0.1370 2.0600 -0.1114 42434TIP3 H283877 9.403 5.294 1.310 0.2543 -0.5290 -1.1337 42435TIP3 OH283878 6.102 3.447 4.301 -0.0032 -0.1308 0.2064 42435TIP3 H183879 6.120 3.527 4.350 0.0944 0.1244 -0.2354 42435TIP3 H283880 6.054 3.392 4.362 0.3989 0.0479 0.6945 42436TIP3 OH283881 5.667 1.424 2.573 -0.3951 -0.1295 -0.5612 42436TIP3 H183882 5.690 1.370 2.648 0.9879 -0.6213 -1.2951 42436TIP3 H283883 5.620 1.364 2.514 -0.3446 -0.0838 -0.6474 42437TIP3 OH283884 1.471 10.272 4.598 0.2117 -0.1856 -0.1709 42437TIP3 H183885 1.497 10.342 4.657 -2.7890 1.0421 -0.0917 42437TIP3 H283886 1.520 10.195 4.628 1.7601 1.3021 1.3139 42438TIP3 OH283887 9.511 1.514 9.077 0.4674 0.6100 0.6839 42438TIP3 H183888 9.425 1.496 9.039 -0.1121 0.5607 1.9772 42438TIP3 H283889 9.573 1.477 9.014 -0.4878 -0.4231 0.3155 42439TIP3 OH283890 7.130 3.148 11.686 -0.1482 0.2644 -0.3881 42439TIP3 H183891 7.067 3.219 11.700 1.4129 1.5958 0.1722 42439TIP3 H283892 7.164 3.164 11.598 1.4988 1.3391 0.3927 42440TIP3 OH283893 11.621 1.309 12.120 -0.1296 0.1865 0.3877 42440TIP3 H183894 11.596 1.377 12.183 -0.3703 0.6366 -0.1847 42440TIP3 H283895 11.628 1.229 12.173 -0.2049 0.5815 1.0058 42441TIP3 OH283896 0.896 6.254 0.971 0.5038 0.1159 -0.2496 42441TIP3 H183897 0.941 6.170 0.978 -1.3118 -0.8241 0.7915 42441TIP3 H283898 0.949 6.313 1.025 0.0272 -1.2153 1.8045 42442TIP3 OH283899 5.460 6.119 12.267 -0.3341 -0.3747 0.7109 42442TIP3 H183900 5.495 6.157 12.186 -1.1842 -1.3823 -0.1578 42442TIP3 H283901 5.505 6.166 12.337 0.7346 0.2362 -0.3470 42443TIP3 OH283902 7.290 8.970 3.972 -0.0288 0.1033 -0.4037 42443TIP3 H183903 7.306 8.936 3.884 -0.0251 -0.5336 -0.1613 42443TIP3 H283904 7.196 8.958 3.985 -0.0782 0.4599 -0.4291 42444TIP3 OH283905 6.095 9.014 12.729 -0.0892 -0.1495 -0.2831 42444TIP3 H183906 6.039 9.089 12.706 -0.0412 -0.8464 -3.0351 42444TIP3 H283907 6.178 9.054 12.757 0.1186 0.8783 -2.1846 42445TIP3 OH283908 1.593 11.868 4.158 0.2053 -0.8465 0.6462 42445TIP3 H183909 1.504 11.832 4.157 -0.5680 0.8141 2.2954 42445TIP3 H283910 1.631 11.835 4.239 1.3596 -2.0322 -0.3426 42446TIP3 OH283911 8.719 3.396 8.812 0.2297 0.2389 -0.3131 42446TIP3 H183912 8.646 3.383 8.872 -0.7495 2.4294 -0.9321 42446TIP3 H283913 8.783 3.446 8.863 0.1542 0.5785 -0.5462 42447TIP3 OH283914 11.234 10.611 4.050 -0.4256 0.0817 0.4295 42447TIP3 H183915 11.205 10.677 3.987 0.9822 0.7526 0.4317 42447TIP3 H283916 11.244 10.660 4.132 -1.9349 -0.7150 1.1170 42448TIP3 OH283917 10.788 7.181 2.542 -0.2203 0.4758 -0.6580 42448TIP3 H183918 10.857 7.164 2.607 0.3708 1.6105 -0.9690 42448TIP3 H283919 10.712 7.207 2.594 -0.4985 -0.9799 -0.2986 42449TIP3 OH283920 3.346 10.394 0.459 -0.2912 -0.4630 0.4497 42449TIP3 H183921 3.401 10.323 0.492 -0.8706 -1.9592 -1.6333 42449TIP3 H283922 3.258 10.358 0.460 -0.5839 0.1964 -0.7001 42450TIP3 OH283923 6.527 4.038 0.260 0.6235 0.0757 0.1676 42450TIP3 H183924 6.536 4.074 0.172 -0.8494 -1.6496 -0.7478 42450TIP3 H283925 6.601 4.076 0.309 0.7784 2.0315 -1.4390 42451TIP3 OH283926 3.476 6.662 12.379 0.3162 -0.5600 0.3787 42451TIP3 H183927 3.387 6.638 12.351 0.5332 -1.6098 0.5649 42451TIP3 H283928 3.530 6.649 12.301 0.3208 0.0813 0.2658 42452TIP3 OH283929 0.325 10.216 11.771 -0.3509 -0.5303 -0.6790 42452TIP3 H183930 0.307 10.173 11.855 0.9405 0.9434 0.4090 42452TIP3 H283931 0.418 10.197 11.754 -0.0835 0.8089 -0.7807 42453TIP3 OH283932 6.586 2.391 3.580 0.5501 0.1591 -0.0185 42453TIP3 H183933 6.646 2.359 3.648 0.3890 -0.0987 0.0028 42453TIP3 H283934 6.553 2.312 3.537 -1.6535 0.1352 1.5506 42454TIP3 OH283935 6.816 9.281 9.848 0.0413 -0.5567 -0.2795 42454TIP3 H183936 6.814 9.288 9.944 0.4903 1.5606 -0.3598 42454TIP3 H283937 6.877 9.210 9.830 0.2265 -0.7509 1.0080 42455TIP3 OH283938 6.376 4.815 0.801 -0.3207 -0.3394 -0.4309 42455TIP3 H183939 6.381 4.788 0.893 -0.5057 -1.5060 -0.7428 42455TIP3 H283940 6.356 4.909 0.804 -2.4563 -0.7711 0.7264 42456TIP3 OH283941 1.655 9.369 1.249 -0.0949 -0.9626 0.6883 42456TIP3 H183942 1.727 9.366 1.311 1.9660 0.6782 -1.4191 42456TIP3 H283943 1.618 9.456 1.259 1.2298 -0.1113 -1.2792 42457TIP3 OH283944 1.779 7.715 4.271 0.0213 -0.2048 -0.1569 42457TIP3 H183945 1.821 7.630 4.259 -0.6845 -0.5062 -0.5358 42457TIP3 H283946 1.760 7.719 4.364 -3.2540 -2.1038 -0.5727 42458TIP3 OH283947 10.525 10.553 2.494 -0.0380 0.2537 0.0666 42458TIP3 H183948 10.490 10.626 2.545 2.7191 1.3754 0.5206 42458TIP3 H283949 10.601 10.524 2.544 0.7507 -0.8995 -1.7120 42459TIP3 OH283950 0.357 10.834 3.412 0.3764 0.2798 0.1638 42459TIP3 H183951 0.372 10.928 3.422 1.4080 0.2162 -0.6335 42459TIP3 H283952 0.392 10.795 3.492 -1.0939 0.6475 1.0234 42460TIP3 OH283953 10.361 7.487 0.931 -0.2462 -0.3576 0.0227 42460TIP3 H183954 10.301 7.470 1.004 -1.6195 0.5306 -0.8586 42460TIP3 H283955 10.376 7.400 0.893 -0.0522 -0.7428 0.9428 42461TIP3 OH283956 7.933 2.449 8.948 -0.2966 0.2423 -0.1768 42461TIP3 H183957 7.915 2.372 9.001 -2.6112 0.4348 -0.5698 42461TIP3 H283958 7.953 2.518 9.012 -0.5328 -0.1250 0.2956 42462TIP3 OH283959 2.022 4.505 0.778 -0.0718 -0.1560 -0.3262 42462TIP3 H183960 2.027 4.411 0.765 -1.5773 -0.6338 1.8778 42462TIP3 H283961 1.931 4.521 0.805 0.8471 1.4269 2.2742 42463TIP3 OH283962 5.759 10.982 3.446 0.0410 -0.0104 0.5297 42463TIP3 H183963 5.741 10.969 3.353 2.2742 2.5796 -0.4122 42463TIP3 H283964 5.747 11.076 3.459 2.5580 0.1810 2.0879 42464TIP3 OH283965 0.152 4.515 8.967 0.3006 0.9550 0.2000 42464TIP3 H183966 0.147 4.601 9.007 -0.1481 0.1586 1.9765 42464TIP3 H283967 0.238 4.481 8.994 -0.4155 0.0173 1.4399 42465TIP3 OH283968 10.436 7.974 12.037 -0.2181 0.0420 -0.0522 42465TIP3 H183969 10.496 8.035 12.080 -0.3737 0.2187 -0.0799 42465TIP3 H283970 10.492 7.918 11.984 -0.0714 0.1592 -0.0226 42466TIP3 OH283971 11.183 9.664 10.474 -0.2763 -0.3899 -0.0872 42466TIP3 H183972 11.241 9.663 10.550 -0.4354 -0.1144 0.0375 42466TIP3 H283973 11.144 9.576 10.472 -0.1635 -0.4430 0.0672 42467TIP3 OH283974 10.977 6.012 11.957 -0.2982 0.6377 -0.3422 42467TIP3 H183975 10.915 5.951 11.918 -0.0880 0.2059 -0.0120 42467TIP3 H283976 11.060 5.993 11.914 -0.3434 1.0621 -0.6240 42468TIP3 OH283977 8.408 11.181 9.342 -0.1337 0.5640 -0.3737 42468TIP3 H183978 8.330 11.207 9.293 0.0264 -2.9783 -2.8945 42468TIP3 H283979 8.376 11.121 9.409 0.3278 -1.4027 -1.8153 42469TIP3 OH283980 11.203 9.078 0.449 0.6984 0.1303 -0.2393 42469TIP3 H183981 11.118 9.042 0.473 0.0328 1.2569 -0.7912 42469TIP3 H283982 11.265 9.008 0.468 -0.3732 -0.8099 -0.0593 42470TIP3 OH283983 3.144 5.389 3.126 -0.0960 -0.3663 -0.5704 42470TIP3 H183984 3.235 5.396 3.156 0.2093 -2.3526 -0.8471 42470TIP3 H283985 3.107 5.476 3.139 0.6890 -0.4316 3.2079 42471TIP3 OH283986 11.716 7.770 0.880 -0.4424 0.3310 0.1683 42471TIP3 H183987 11.809 7.764 0.859 -0.6811 -3.4434 -0.6014 42471TIP3 H283988 11.713 7.796 0.972 1.3853 0.1536 0.3142 42472TIP3 OH283989 6.389 6.511 0.925 0.5133 0.1429 -0.3612 42472TIP3 H183990 6.374 6.503 0.831 -0.1500 0.4508 -0.2873 42472TIP3 H283991 6.365 6.601 0.946 -1.7139 -0.5761 0.5051 42473TIP3 OH283992 9.663 0.404 12.789 0.2766 -0.2145 -0.2957 42473TIP3 H183993 9.616 0.473 12.836 0.4470 0.9076 -1.7033 42473TIP3 H283994 9.755 0.422 12.807 0.2714 -1.7367 1.5362 42474TIP3 OH283995 0.735 10.894 3.160 -0.1145 0.0097 0.4843 42474TIP3 H183996 0.767 10.832 3.226 -0.7711 0.6858 1.4576 42474TIP3 H283997 0.788 10.875 3.082 0.9082 -0.5795 1.2952 42475TIP3 OH283998 2.278 3.139 3.487 0.3641 0.4208 0.3646 42475TIP3 H183999 2.285 3.046 3.510 -1.6434 0.3272 0.7833 42475TIP3 H284000 2.255 3.182 3.569 0.1848 1.1246 -0.0538 42476TIP3 OH284001 5.886 6.461 8.781 -0.0593 -0.1248 0.1592 42476TIP3 H184002 5.862 6.521 8.711 -2.7330 -1.3825 -0.1203 42476TIP3 H284003 5.958 6.504 8.826 -0.5230 2.3089 -1.2663 42477TIP3 OH284004 6.071 6.198 11.511 -0.5137 0.1233 0.0194 42477TIP3 H184005 6.079 6.103 11.519 0.5027 0.3325 1.9772 42477TIP3 H284006 5.995 6.220 11.565 -1.8509 0.2991 -1.8320 42478TIP3 OH284007 6.314 8.229 0.743 -0.3885 -0.5876 -0.2463 42478TIP3 H184008 6.382 8.181 0.790 -0.0683 1.9155 2.1222 42478TIP3 H284009 6.237 8.172 0.749 0.4539 -1.6948 0.6343 42479TIP3 OH284010 10.219 2.178 8.152 0.3003 -1.1401 -0.3637 42479TIP3 H184011 10.211 2.244 8.221 0.4783 -1.7451 0.2417 42479TIP3 H284012 10.133 2.135 8.150 0.6200 -1.8125 0.1902 42480TIP3 OH284013 2.204 11.237 11.452 -0.0376 0.0566 -0.4887 42480TIP3 H184014 2.299 11.242 11.442 0.0186 0.9711 0.3788 42480TIP3 H284015 2.181 11.314 11.503 -1.0503 -1.0464 0.7979 42481TIP3 OH284016 5.654 11.744 9.317 -0.4891 -0.0729 0.4190 42481TIP3 H184017 5.609 11.766 9.235 -0.0495 -0.5268 0.0460 42481TIP3 H284018 5.747 11.750 9.296 -0.3731 -0.2029 0.8854 42482TIP3 OH284019 0.948 8.901 3.715 -0.0114 0.5288 -0.0851 42482TIP3 H184020 1.027 8.930 3.760 0.9364 -2.0381 0.0906 42482TIP3 H284021 0.972 8.898 3.623 -0.6303 1.7814 -0.3106 42483TIP3 OH284022 0.932 3.523 2.909 -0.1427 0.0868 -0.0714 42483TIP3 H184023 0.874 3.516 2.833 -0.4611 0.5068 0.1281 42483TIP3 H284024 0.874 3.544 2.981 0.2443 0.3805 0.1587 42484TIP3 OH284025 11.699 11.277 12.001 0.2493 0.7826 -0.3380 42484TIP3 H184026 11.776 11.291 11.944 1.5419 1.1933 1.4359 42484TIP3 H284027 11.727 11.207 12.060 -0.0449 2.1932 1.5269 42485TIP3 OH284028 10.631 9.422 0.242 -0.1307 0.8129 -0.3478 42485TIP3 H184029 10.677 9.384 0.167 -0.4706 2.8499 -1.6570 42485TIP3 H284030 10.701 9.439 0.306 0.1456 -1.0389 -0.1062 42486TIP3 OH284031 6.020 2.326 10.416 -0.2689 0.4763 -0.0324 42486TIP3 H184032 6.071 2.406 10.427 -1.1116 1.0480 -0.1344 42486TIP3 H284033 5.934 2.357 10.385 -0.9040 -0.3913 0.8054 42487TIP3 OH284034 6.865 8.089 3.769 -0.0039 0.0179 0.1534 42487TIP3 H184035 6.855 8.131 3.683 0.6950 -2.4190 -1.2164 42487TIP3 H284036 6.789 8.118 3.819 -1.4985 0.0068 -1.9777 42488TIP3 OH284037 10.258 3.931 9.929 -0.0164 -0.5524 0.5147 42488TIP3 H184038 10.168 3.916 9.900 0.4253 -0.8898 -0.7606 42488TIP3 H284039 10.308 3.860 9.889 0.9455 0.0951 0.5222 42489TIP3 OH284040 9.967 3.830 9.200 0.2675 -0.4210 -0.8633 42489TIP3 H184041 9.970 3.888 9.124 0.2687 0.0552 -0.5049 42489TIP3 H284042 10.026 3.871 9.264 -0.7967 -0.0482 -0.0867 42490TIP3 OH284043 2.120 7.234 4.279 -0.6372 0.4484 0.0931 42490TIP3 H184044 2.213 7.227 4.300 -0.6993 -0.4919 0.1275 42490TIP3 H284045 2.076 7.192 4.354 -1.2658 3.2400 1.4166 42491TIP3 OH284046 11.511 0.633 2.536 -0.6606 0.1489 0.2574 42491TIP3 H184047 11.483 0.562 2.593 -0.8056 0.7435 0.9411 42491TIP3 H284048 11.496 0.600 2.447 3.1473 -2.3882 0.3018 42492TIP3 OH284049 8.837 1.742 0.243 0.5146 0.4846 -0.3090 42492TIP3 H184050 8.889 1.690 0.183 0.9775 -0.2098 0.6676 42492TIP3 H284051 8.816 1.822 0.194 2.1096 0.5833 -0.8874 42493TIP3 OH284052 9.254 3.368 9.914 -0.2747 0.3039 0.0362 42493TIP3 H184053 9.320 3.392 9.979 -0.8743 0.9366 0.4230 42493TIP3 H284054 9.299 3.305 9.857 0.5867 0.5468 0.4226 42494TIP3 OH284055 4.375 7.581 0.041 -0.2319 -0.6611 0.5677 42494TIP3 H184056 4.432 7.504 0.034 1.4653 0.5793 0.0696 42494TIP3 H284057 4.362 7.593 0.135 1.7244 -0.0621 0.8163 42495TIP3 OH284058 5.590 8.477 3.735 -0.8660 0.4374 0.6516 42495TIP3 H184059 5.614 8.385 3.751 -0.5040 0.0788 -1.5661 42495TIP3 H284060 5.546 8.475 3.650 -0.4889 2.3965 0.3750 42496TIP3 OH284061 1.594 9.348 0.748 0.1195 -0.9074 -0.3443 42496TIP3 H184062 1.598 9.272 0.689 0.6767 1.1050 -3.1009 42496TIP3 H284063 1.509 9.388 0.729 0.3920 -0.1086 0.1003 42497TIP3 OH284064 4.849 7.465 3.558 -0.1287 -0.3178 0.0038 42497TIP3 H184065 4.916 7.487 3.623 -1.8777 2.4148 1.0385 42497TIP3 H284066 4.888 7.491 3.474 0.3884 0.5906 0.5088 42498TIP3 OH284067 10.899 4.078 3.819 -0.4160 -0.0231 0.9682 42498TIP3 H184068 10.948 3.998 3.799 -1.5921 -0.4292 -0.4271 42498TIP3 H284069 10.954 4.149 3.786 -0.4681 -0.4245 0.0012 42499TIP3 OH284070 9.948 9.351 2.321 0.3541 0.3004 -0.1070 42499TIP3 H184071 10.032 9.306 2.330 -0.1859 -0.6710 0.2100 42499TIP3 H284072 9.895 9.319 2.394 0.0171 1.6363 0.2793 42500TIP3 OH284073 2.313 1.838 8.982 -0.9789 0.2077 0.4407 42500TIP3 H184074 2.402 1.809 8.962 -1.5323 -0.5978 -1.0819 42500TIP3 H284075 2.324 1.915 9.037 0.6803 0.6660 -0.4649 42501TIP3 OH284076 10.025 6.598 10.079 0.0944 -0.3579 -0.3336 42501TIP3 H184077 10.005 6.581 10.171 -0.6935 -1.0102 -0.6145 42501TIP3 H284078 9.973 6.674 10.057 0.6998 0.1345 -0.1049 42502TIP3 OH284079 10.807 8.590 8.446 0.5130 -0.5887 -0.3332 42502TIP3 H184080 10.802 8.521 8.380 1.4573 -1.0970 0.1044 42502TIP3 H284081 10.888 8.572 8.494 -0.2740 -0.4001 1.1523 42503TIP3 OH284082 2.592 8.156 4.490 -0.4484 -0.3265 0.7855 42503TIP3 H184083 2.570 8.249 4.492 0.4787 -0.0076 -1.0551 42503TIP3 H284084 2.517 8.114 4.449 -1.4327 -0.6234 2.8023 42504TIP3 OH284085 7.576 8.523 2.881 -0.1953 1.0316 0.5153 42504TIP3 H184086 7.556 8.612 2.852 1.8488 1.4839 0.3819 42504TIP3 H284087 7.546 8.467 2.809 1.7691 1.9031 -1.0709 42505TIP3 OH284088 4.635 1.399 11.879 -0.0000 0.0923 -0.4535 42505TIP3 H184089 4.550 1.411 11.920 0.5367 0.8095 0.4909 42505TIP3 H284090 4.639 1.306 11.857 -1.4165 0.2391 -1.4221 42506TIP3 OH284091 11.679 2.715 4.242 0.7410 -0.5166 0.1218 42506TIP3 H184092 11.704 2.801 4.276 0.1679 0.0436 -0.8190 42506TIP3 H284093 11.758 2.662 4.251 0.7982 -0.2264 1.7141 42507TIP3 OH284094 7.443 6.475 3.936 0.1993 0.2317 -0.0524 42507TIP3 H184095 7.497 6.550 3.910 0.0870 0.7078 1.0275 42507TIP3 H284096 7.500 6.421 3.991 0.0610 -0.1073 -0.2381 42508TIP3 OH284097 4.810 10.825 0.253 -0.1410 0.8457 -0.4901 42508TIP3 H184098 4.878 10.881 0.288 0.5409 0.4452 -1.1460 42508TIP3 H284099 4.732 10.880 0.251 0.5688 1.8534 -1.3471 42509TIP3 OH284100 3.062 11.126 4.184 0.0984 -0.3576 -0.5865 42509TIP3 H184101 3.073 11.211 4.228 0.7215 -0.3275 -0.7941 42509TIP3 H284102 3.027 11.149 4.098 -2.4949 -0.4959 0.3379 42510TIP3 OH284103 2.314 5.056 3.254 0.0792 0.1709 -0.0542 42510TIP3 H184104 2.401 5.021 3.270 0.5709 1.2087 -0.3674 42510TIP3 H284105 2.274 4.994 3.194 -0.1303 -1.3501 1.5692 42511TIP3 OH284106 5.500 3.736 1.646 -0.1271 -0.2977 0.3495 42511TIP3 H184107 5.510 3.687 1.565 -2.0867 -0.5274 0.1946 42511TIP3 H284108 5.445 3.811 1.622 1.8923 1.4229 0.8142 42512TIP3 OH284109 8.972 5.994 11.710 -0.0962 0.0077 -0.5106 42512TIP3 H184110 8.935 6.081 11.697 0.6319 0.5525 0.8651 42512TIP3 H284111 8.899 5.942 11.743 0.0886 0.8436 1.3341 42513TIP3 OH284112 6.337 2.825 11.468 -0.5724 -0.6307 0.4296 42513TIP3 H184113 6.357 2.775 11.547 1.1814 0.4173 0.6973 42513TIP3 H284114 6.279 2.895 11.498 -0.5058 -0.6714 0.6559 42514TIP3 OH284115 4.052 2.004 2.522 0.0070 0.1397 0.2773 42514TIP3 H184116 4.031 2.011 2.615 1.2360 0.0086 0.5778 42514TIP3 H284117 4.058 1.910 2.505 0.3627 0.1723 0.2107 42515TIP3 OH284118 7.752 4.409 10.272 -0.1898 -0.5247 0.1733 42515TIP3 H184119 7.792 4.323 10.263 2.0032 0.3023 1.5067 42515TIP3 H284120 7.825 4.470 10.280 -1.6210 1.6941 -2.0276 42516TIP3 OH284121 2.042 8.870 11.463 0.4682 0.3439 -0.0952 42516TIP3 H184122 2.119 8.814 11.455 0.4790 0.4288 -0.5905 42516TIP3 H284123 2.071 8.943 11.518 0.8890 0.6342 -0.6963 42517TIP3 OH284124 11.537 2.921 9.389 0.2193 -0.1330 0.0648 42517TIP3 H184125 11.519 2.827 9.397 1.6633 -0.5616 -1.0181 42517TIP3 H284126 11.471 2.953 9.327 -0.7282 -0.2643 0.9887 42518TIP3 OH284127 5.446 0.584 2.792 -0.1670 -0.3287 -0.2417 42518TIP3 H184128 5.425 0.619 2.706 -0.1315 -0.3383 -0.2540 42518TIP3 H284129 5.534 0.548 2.783 0.1273 0.3273 0.0013 42519TIP3 OH284130 9.470 2.244 8.362 -0.3020 -0.4997 -0.0905 42519TIP3 H184131 9.405 2.311 8.384 -0.3448 -0.1529 -1.1991 42519TIP3 H284132 9.554 2.288 8.374 -0.1951 -1.1200 1.9120 42520TIP3 OH284133 3.098 4.947 2.492 0.0901 0.2494 -0.2341 42520TIP3 H184134 3.143 4.942 2.576 -0.7279 2.5179 0.3885 42520TIP3 H284135 3.169 4.956 2.428 0.6296 0.7240 0.4170 42521TIP3 OH284136 11.453 0.666 3.324 -0.2096 -0.1422 0.2097 42521TIP3 H184137 11.529 0.608 3.321 0.6184 0.9033 0.5066 42521TIP3 H284138 11.426 0.675 3.232 -0.3917 -1.0348 0.1663 42522TIP3 OH284139 11.540 6.593 4.542 -0.2630 0.3059 0.6739 42522TIP3 H184140 11.570 6.683 4.557 0.2578 0.0724 1.0676 42522TIP3 H284141 11.448 6.594 4.568 -0.6546 1.0532 -0.6275 42523TIP3 OH284142 4.229 10.732 4.210 0.2736 -0.5432 0.1836 42523TIP3 H184143 4.137 10.720 4.233 0.1173 -0.1352 -0.1983 42523TIP3 H284144 4.278 10.685 4.277 -0.1633 0.5014 1.2626 42524TIP3 OH284145 8.169 2.384 0.165 -0.1275 -0.2586 -0.3563 42524TIP3 H184146 8.198 2.391 0.256 -2.8448 0.0716 0.5646 42524TIP3 H284147 8.120 2.465 0.149 -1.7271 -1.3663 -1.3080 42525TIP3 OH284148 11.358 5.749 0.992 0.3989 0.8950 0.2176 42525TIP3 H184149 11.283 5.759 0.933 -0.1672 -0.7374 0.5915 42525TIP3 H284150 11.319 5.744 1.079 0.6932 -1.9051 0.2711 42526TIP3 OH284151 0.291 0.262 10.490 -0.0368 -0.4067 -0.0871 42526TIP3 H184152 0.260 0.231 10.405 -1.3741 2.4663 -0.7838 42526TIP3 H284153 0.258 0.351 10.497 2.4545 0.5069 2.2205 42527TIP3 OH284154 11.846 1.614 11.947 -0.3073 0.5310 -0.3398 42527TIP3 H184155 11.902 1.538 11.962 -0.2549 0.9251 1.8043 42527TIP3 H284156 11.899 1.689 11.975 -1.2017 1.0907 -0.1083 42528TIP3 OH284157 1.545 7.561 11.612 0.5435 0.0419 0.0484 42528TIP3 H184158 1.452 7.581 11.617 0.3346 -0.9626 0.4240 42528TIP3 H284159 1.567 7.528 11.699 1.5269 1.3444 0.3375 42529TIP3 OH284160 6.535 4.518 12.077 -0.2911 -0.2925 0.7996 42529TIP3 H184161 6.441 4.511 12.060 -0.5648 -1.2661 2.4508 42529TIP3 H284162 6.545 4.601 12.124 -0.7815 -1.3896 2.9781 42530TIP3 OH284163 4.055 10.408 2.285 -0.2783 -0.6768 -0.1047 42530TIP3 H184164 3.982 10.468 2.267 -0.1426 -0.2299 0.7987 42530TIP3 H284165 4.015 10.321 2.281 -0.8229 -0.4454 0.1877 42531TIP3 OH284166 2.510 10.860 11.112 -0.0855 -0.1567 0.0911 42531TIP3 H184167 2.561 10.793 11.067 0.6937 1.3835 -1.4397 42531TIP3 H284168 2.451 10.895 11.045 -0.9444 0.2349 1.0229 42532TIP3 OH284169 3.717 10.624 1.956 -0.3071 -0.3405 0.1560 42532TIP3 H184170 3.769 10.566 1.901 -0.6744 -0.9575 0.4540 42532TIP3 H284171 3.641 10.572 1.981 0.2139 -0.3323 1.8504 42533TIP3 OH284172 10.862 11.173 12.751 -0.2377 0.0599 0.3337 42533TIP3 H184173 10.820 11.238 12.695 -3.7296 -1.5312 0.7955 42533TIP3 H284174 10.919 11.123 12.693 -2.0918 -0.1857 -1.3735 42534TIP3 OH284175 3.508 10.165 11.992 0.3362 0.3560 -0.2009 42534TIP3 H184176 3.481 10.073 11.992 1.3778 -0.0017 1.9057 42534TIP3 H284177 3.583 10.167 11.932 0.0079 -0.0697 -0.6361 42535TIP3 OH284178 6.113 0.857 12.684 -0.5148 -0.2437 0.5327 42535TIP3 H184179 6.110 0.953 12.682 1.0575 -0.1265 -1.8002 42535TIP3 H284180 6.024 0.830 12.704 -1.1362 1.7151 0.6400 42536TIP3 OH284181 7.258 9.405 4.059 0.2873 0.3859 -0.1771 42536TIP3 H184182 7.233 9.396 4.151 -2.0652 -0.1640 -0.8209 42536TIP3 H284183 7.185 9.450 4.018 0.6019 -0.7477 -2.0920 42537TIP3 OH284184 9.079 8.176 11.223 -0.2160 -0.2151 -0.7304 42537TIP3 H184185 9.077 8.083 11.245 1.2601 -0.3795 -1.1833 42537TIP3 H284186 9.147 8.183 11.156 -0.7740 1.0936 -1.1904 42538TIP3 OH284187 0.408 10.477 10.071 -0.2747 -0.2973 0.1673 42538TIP3 H184188 0.382 10.569 10.076 1.9147 0.3519 0.6879 42538TIP3 H284189 0.459 10.462 10.151 -1.5157 -2.3006 0.6376 42539TIP3 OH284190 9.481 2.963 0.220 0.2569 0.7321 0.2139 42539TIP3 H184191 9.547 2.975 0.151 0.8394 0.2998 0.6792 42539TIP3 H284192 9.401 2.940 0.174 0.9022 -0.6196 -0.2743 42540TIP3 OH284193 1.583 9.993 1.487 0.2592 -0.0536 0.9827 42540TIP3 H184194 1.490 9.972 1.484 0.5300 -1.2506 -0.3470 42540TIP3 H284195 1.627 9.909 1.495 1.2644 0.3571 0.0791 42541TIP3 OH284196 10.495 6.932 12.889 -0.6571 -0.3091 0.4366 42541TIP3 H184197 10.401 6.949 12.883 -0.4479 0.5006 -2.6675 42541TIP3 H284198 10.505 6.877 12.966 -3.6170 -0.1225 1.0799 42542TIP3 OH284199 7.200 11.302 2.525 -0.1084 0.1881 -0.4118 42542TIP3 H184200 7.216 11.242 2.597 -0.8651 -0.2083 -0.5661 42542TIP3 H284201 7.262 11.275 2.457 1.1436 1.0427 0.3422 42543TIP3 OH284202 4.538 2.671 12.653 -0.4054 -0.3003 -0.8508 42543TIP3 H184203 4.522 2.602 12.588 0.2283 -1.0580 -0.2326 42543TIP3 H284204 4.467 2.662 12.716 0.3278 -1.2093 -0.1195 42544TIP3 OH284205 6.208 11.143 8.862 0.1997 0.5099 -0.7999 42544TIP3 H184206 6.221 11.237 8.846 0.4324 0.0833 -3.7090 42544TIP3 H284207 6.296 11.108 8.873 0.1627 0.4920 -0.5473 42545TIP3 OH284208 1.661 7.774 12.426 -0.3076 -0.9607 -0.2463 42545TIP3 H184209 1.734 7.723 12.461 0.0736 -1.5599 -1.8261 42545TIP3 H284210 1.702 7.846 12.378 -0.8349 1.3246 2.4261 42546TIP3 OH284211 8.820 0.001 12.088 0.2355 -0.6017 0.1728 42546TIP3 H184212 8.796 0.093 12.082 -0.8280 -0.7049 1.9806 42546TIP3 H284213 8.902 0.000 12.137 0.2802 -0.6124 0.0975 42547TIP3 OH284214 8.725 5.730 9.013 -0.1744 0.4918 -0.0477 42547TIP3 H184215 8.686 5.642 9.009 1.4468 -0.3606 1.4377 42547TIP3 H284216 8.809 5.721 8.967 -0.6425 1.6849 -1.1850 42548TIP3 OH284217 10.793 0.507 3.220 0.0752 -0.5477 -0.2709 42548TIP3 H184218 10.704 0.517 3.252 -1.0285 -3.0709 -2.1730 42548TIP3 H284219 10.786 0.518 3.125 1.1178 -3.8104 -0.8557 42549TIP3 OH284220 5.241 9.935 3.145 -0.2836 0.1394 -0.4875 42549TIP3 H184221 5.328 9.918 3.109 -0.4521 -0.2138 -0.7340 42549TIP3 H284222 5.256 9.998 3.215 0.2418 -0.3312 -0.1686 42550TIP3 OH284223 8.299 10.107 0.561 -0.1514 -0.1104 -0.1176 42550TIP3 H184224 8.283 10.201 0.551 0.1961 -0.0177 0.1753 42550TIP3 H284225 8.387 10.094 0.526 -0.3974 -0.4133 -0.6246 42551TIP3 OH284226 9.932 9.797 3.008 -0.3399 -0.3561 0.0035 42551TIP3 H184227 9.875 9.852 3.063 0.2936 0.1146 0.2077 42551TIP3 H284228 9.879 9.720 2.988 -1.1019 0.1388 0.0580 42552TIP3 OH284229 0.559 -0.032 9.479 0.0710 -0.0195 -0.1092 42552TIP3 H184230 0.536 -0.026 9.572 0.3650 -0.6702 0.0065 42552TIP3 H284231 0.564 0.060 9.450 -0.9429 0.1644 0.2785 42553TIP3 OH284232 7.838 9.302 1.827 -0.1039 0.4307 0.7599 42553TIP3 H184233 7.867 9.348 1.748 -0.9397 -1.6002 -0.8331 42553TIP3 H284234 7.906 9.236 1.842 -0.0815 0.6342 1.5968 42554TIP3 OH284235 9.565 8.217 2.517 -0.6177 0.1503 0.2259 42554TIP3 H184236 9.577 8.282 2.448 -2.1223 1.2312 0.9103 42554TIP3 H284237 9.612 8.140 2.487 -1.1810 0.6161 -1.9734 42555TIP3 OH284238 7.122 4.607 3.300 -0.0325 -0.1518 -0.0963 42555TIP3 H184239 7.059 4.662 3.253 1.3284 0.5513 -1.1832 42555TIP3 H284240 7.108 4.628 3.392 0.2297 1.8281 -0.4613 42556TIP3 OH284241 6.018 11.236 1.182 -0.8595 -0.3177 -0.7168 42556TIP3 H184242 6.055 11.321 1.204 0.5258 -0.9325 -0.5386 42556TIP3 H284243 6.032 11.182 1.260 -0.2775 -1.1455 -1.3668 42557TIP3 OH284244 8.928 5.876 0.555 -0.4275 -0.1700 0.3044 42557TIP3 H184245 8.901 5.943 0.618 1.8518 0.0562 1.1296 42557TIP3 H284246 8.865 5.805 0.566 -3.7579 2.2244 -1.5051 42558TIP3 OH284247 8.247 11.336 7.602 -0.1780 -0.1797 -0.1214 42558TIP3 H184248 8.323 11.291 7.639 -0.4869 -1.1312 -0.6308 42558TIP3 H284249 8.172 11.286 7.634 -0.5378 0.1245 -0.4921 42559TIP3 OH284250 10.176 1.084 2.267 -0.2551 -0.2249 -0.4852 42559TIP3 H184251 10.107 1.084 2.333 -0.0304 -1.0225 -0.2399 42559TIP3 H284252 10.137 1.129 2.191 -0.4798 0.7777 0.2067 42560TIP3 OH284253 9.495 2.726 8.994 0.4041 -0.3157 -0.3911 42560TIP3 H184254 9.404 2.753 8.981 0.0763 -2.0025 -2.0042 42560TIP3 H284255 9.544 2.808 8.989 -0.8349 0.3995 -1.7424 42561TIP3 OH284256 3.231 4.910 2.149 0.4810 -0.2716 -0.0330 42561TIP3 H184257 3.275 4.827 2.164 0.3913 -0.2151 0.5671 42561TIP3 H284258 3.202 4.906 2.058 0.4448 -0.9050 0.0042 42562TIP3 OH284259 1.064 3.805 10.192 -0.6798 0.0781 0.6242 42562TIP3 H184260 1.006 3.810 10.116 -1.4627 -1.0791 1.1198 42562TIP3 H284261 1.095 3.714 10.192 0.1675 0.3568 1.0749 42563TIP3 OH284262 11.181 3.260 8.715 0.7764 0.1071 0.0283 42563TIP3 H184263 11.199 3.186 8.656 -0.9229 0.3396 -0.8442 42563TIP3 H284264 11.226 3.334 8.676 2.1724 -0.3592 0.6995 42564TIP3 OH284265 6.257 1.671 12.509 0.0626 -0.2095 -0.4304 42564TIP3 H184266 6.285 1.738 12.448 1.7677 1.5979 2.1139 42564TIP3 H284267 6.338 1.629 12.538 -0.4987 -0.0753 1.5114 42565TIP3 OH284268 5.017 3.074 4.886 -0.3404 -0.7492 -0.2800 42565TIP3 H184269 4.984 3.069 4.975 0.3487 -0.1255 0.0160 42565TIP3 H284270 5.059 3.160 4.880 -0.7545 -0.6031 -1.3360 42566TIP3 OH284271 11.819 8.953 12.162 -0.9155 0.2290 -0.7130 42566TIP3 H184272 11.897 8.969 12.214 0.5574 -0.9846 -2.4085 42566TIP3 H284273 11.754 8.922 12.225 0.4346 -0.1257 0.5666 42567TIP3 OH284274 6.693 6.691 11.657 0.4768 0.2849 0.1507 42567TIP3 H184275 6.695 6.776 11.612 -0.2035 0.5125 0.5290 42567TIP3 H284276 6.779 6.653 11.641 0.4279 0.5865 -0.9138 42568TIP3 OH284277 2.939 1.414 9.763 0.2490 -0.7873 0.4409 42568TIP3 H184278 2.989 1.494 9.777 -0.3943 -0.5840 1.7155 42568TIP3 H284279 2.895 1.427 9.679 0.1742 0.1745 0.6243 42569TIP3 OH284280 2.473 4.943 3.583 0.3829 -0.0841 -0.3278 42569TIP3 H184281 2.491 4.880 3.513 1.3991 0.4217 -0.5446 42569TIP3 H284282 2.379 4.936 3.598 0.0684 0.0632 -1.9990 42570TIP3 OH284283 5.062 8.411 2.848 -0.2240 -0.3291 -0.0826 42570TIP3 H184284 4.971 8.400 2.876 -0.2174 1.1261 0.5991 42570TIP3 H284285 5.057 8.434 2.756 -0.4023 -2.3488 -0.6266 42571TIP3 OH284286 0.284 0.936 4.381 -0.1091 0.2705 0.0749 42571TIP3 H184287 0.255 0.910 4.468 0.3026 0.8619 0.3986 42571TIP3 H284288 0.224 1.007 4.356 0.0305 0.3843 0.0581 42572TIP3 OH284289 10.675 8.336 4.350 -0.4401 -0.7181 0.5986 42572TIP3 H184290 10.740 8.275 4.386 0.0147 -0.5757 0.0406 42572TIP3 H284291 10.690 8.333 4.255 -1.3231 -0.7594 0.4569 42573TIP3 OH284292 5.749 2.973 10.431 -0.3478 -0.4113 0.3450 42573TIP3 H184293 5.817 2.975 10.498 0.7490 -1.5013 -0.6908 42573TIP3 H284294 5.682 2.914 10.466 0.4869 -1.4407 0.2493 42574TIP3 OH284295 8.052 0.522 9.966 -0.4102 0.1755 0.0659 42574TIP3 H184296 8.005 0.581 9.907 -0.4591 1.0149 0.9083 42574TIP3 H284297 8.069 0.576 10.044 0.3747 -0.6564 0.4800 42575TIP3 OH284298 6.212 1.696 0.122 -0.0791 -0.4834 0.4088 42575TIP3 H184299 6.195 1.699 0.028 1.6675 -0.4764 0.0528 42575TIP3 H284300 6.207 1.787 0.150 1.6061 -0.1835 -0.1519 42576TIP3 OH284301 9.039 4.471 1.053 0.0985 0.2342 -0.2894 42576TIP3 H184302 9.078 4.557 1.068 0.5577 0.1953 -1.1934 42576TIP3 H284303 9.012 4.442 1.140 0.0480 1.2361 0.0444 42577TIP3 OH284304 4.212 11.684 3.093 0.3523 -0.3237 -0.2014 42577TIP3 H184305 4.222 11.715 3.004 -2.3225 -1.9282 -1.1682 42577TIP3 H284306 4.238 11.592 3.089 1.2905 -0.1366 0.9655 42578TIP3 OH284307 1.358 0.993 3.481 0.3723 -0.1968 -0.7395 42578TIP3 H184308 1.266 1.002 3.508 0.5949 -0.3397 0.1050 42578TIP3 H284309 1.403 1.065 3.526 0.7325 -0.3450 -0.8577 42579TIP3 OH284310 11.670 6.112 11.075 -0.4059 0.3938 0.3353 42579TIP3 H184311 11.671 6.042 11.009 -0.4626 0.4113 0.3155 42579TIP3 H284312 11.760 6.145 11.075 -0.3991 0.3771 0.2841 42580TIP3 OH284313 8.687 6.139 0.988 0.0615 -0.0172 0.3138 42580TIP3 H184314 8.778 6.159 1.008 0.2631 -0.1021 -0.4792 42580TIP3 H284315 8.655 6.090 1.064 1.0229 -1.0177 0.0866 42581TIP3 OH284316 0.877 10.995 10.874 -0.1532 -0.0932 -0.2713 42581TIP3 H184317 0.859 11.082 10.839 1.4873 0.8930 1.2027 42581TIP3 H284318 0.817 10.937 10.826 -0.5645 1.6755 -2.0105 42582TIP3 OH284319 8.816 4.182 0.434 0.1457 -0.0814 -0.6614 42582TIP3 H184320 8.893 4.233 0.460 -1.4519 1.7859 0.6559 42582TIP3 H284321 8.759 4.184 0.510 0.0405 -4.1406 -0.4485 42583TIP3 OH284322 5.669 10.434 0.906 -0.2504 -0.1384 -0.1318 42583TIP3 H184323 5.621 10.432 0.823 -1.8351 -2.2447 0.7523 42583TIP3 H284324 5.609 10.475 0.968 1.1341 1.9458 -0.0598 42584TIP3 OH284325 9.193 4.750 9.101 0.1457 -0.0019 -0.0708 42584TIP3 H184326 9.156 4.715 9.182 1.2829 -0.6945 0.1842 42584TIP3 H284327 9.263 4.809 9.130 -0.1943 0.6338 -0.5356 42585TIP3 OH284328 4.050 4.400 3.619 0.5433 -0.4867 0.2912 42585TIP3 H184329 4.015 4.444 3.697 -0.0745 -0.4556 0.0012 42585TIP3 H284330 4.134 4.443 3.603 1.7543 -1.9554 2.2223 42586TIP3 OH284331 5.466 6.280 2.060 0.4105 0.6452 0.1286 42586TIP3 H184332 5.490 6.371 2.039 1.5903 1.0977 2.9861 42586TIP3 H284333 5.386 6.289 2.111 -0.8497 -0.1796 -1.6197 42587TIP3 OH284334 3.709 7.270 8.288 1.2694 0.0554 -0.1083 42587TIP3 H184335 3.703 7.321 8.369 1.1408 -2.4099 1.5305 42587TIP3 H284336 3.770 7.200 8.308 0.4031 -1.2590 -1.7933 42588TIP3 OH284337 9.747 5.080 1.480 -0.5469 0.0946 -0.5526 42588TIP3 H184338 9.744 5.160 1.427 -0.3084 0.4439 -0.0461 42588TIP3 H284339 9.777 5.109 1.566 1.5218 -0.8240 -0.9020 42589TIP3 OH284340 8.293 2.626 9.022 0.2311 -0.3344 0.3381 42589TIP3 H184341 8.331 2.641 9.109 0.1402 0.5535 0.2347 42589TIP3 H284342 8.204 2.661 9.028 1.2231 2.8516 -1.0170 42590TIP3 OH284343 10.292 7.364 3.466 -0.4352 -0.5219 0.2886 42590TIP3 H184344 10.286 7.449 3.511 -2.0891 0.1236 -1.0673 42590TIP3 H284345 10.202 7.334 3.457 -0.2088 -0.6950 -2.3846 42591TIP3 OH284346 0.673 6.351 9.347 0.3105 -0.1751 -0.3431 42591TIP3 H184347 0.656 6.418 9.413 -0.0094 -1.6195 1.1140 42591TIP3 H284348 0.609 6.368 9.278 0.6351 1.3638 -0.2990 42592TIP3 OH284349 2.629 11.118 12.421 -0.3171 -0.3263 -0.3848 42592TIP3 H184350 2.580 11.067 12.356 0.2877 -0.4198 -0.7736 42592TIP3 H284351 2.702 11.156 12.372 0.0779 -0.2951 0.2164 42593TIP3 OH284352 5.523 5.663 0.560 -0.2165 0.6431 0.3230 42593TIP3 H184353 5.513 5.572 0.590 -1.2251 -0.0915 -1.9874 42593TIP3 H284354 5.557 5.710 0.636 -1.0596 -1.3615 2.0349 42594TIP3 OH284355 8.058 11.659 11.711 0.4574 0.0372 -0.4602 42594TIP3 H184356 7.997 11.612 11.766 -3.6000 2.0390 -2.7524 42594TIP3 H284357 8.088 11.732 11.765 0.7282 -0.8661 0.6454 42595TIP3 OH284358 10.673 7.151 0.865 0.0863 -0.3252 -0.8035 42595TIP3 H184359 10.667 7.063 0.902 -0.5651 0.0287 -0.0209 42595TIP3 H284360 10.583 7.184 0.867 0.6429 1.3716 1.5393 42596TIP3 OH284361 4.242 2.972 2.496 -0.3575 0.3137 -0.5036 42596TIP3 H184362 4.206 2.886 2.476 1.4601 -0.9127 1.1044 42596TIP3 H284363 4.209 2.992 2.584 1.0010 0.1666 0.0743 42597TIP3 OH284364 11.878 2.184 0.518 0.1323 0.0553 0.2078 42597TIP3 H184365 11.815 2.247 0.553 0.7921 0.4034 0.7842 42597TIP3 H284366 11.873 2.197 0.423 0.5137 1.2323 0.3338 42598TIP3 OH284367 7.484 8.334 4.499 -0.2454 0.1052 -0.8669 42598TIP3 H184368 7.405 8.330 4.445 -0.9208 0.7361 0.0245 42598TIP3 H284369 7.461 8.284 4.578 0.0307 0.7622 -0.3618 42599TIP3 OH284370 6.803 2.144 10.619 0.5006 0.5492 -0.3764 42599TIP3 H184371 6.821 2.090 10.696 -2.2270 -1.4692 -1.0204 42599TIP3 H284372 6.890 2.163 10.584 1.7140 -0.9289 1.5780 42600TIP3 OH284373 3.862 2.764 4.175 0.4288 -0.4277 -0.3680 42600TIP3 H184374 3.898 2.696 4.232 -1.6061 -1.9170 -0.7443 42600TIP3 H284375 3.865 2.726 4.088 -0.9168 -0.1306 -0.5650 42601TIP3 OH284376 4.937 10.702 1.131 0.2489 0.1091 0.5823 42601TIP3 H184377 4.998 10.651 1.184 -2.3261 -1.7048 1.9951 42601TIP3 H284378 4.856 10.652 1.132 -0.9804 1.7872 -2.2127 42602TIP3 OH284379 0.968 9.221 1.313 0.1594 0.2147 -0.2315 42602TIP3 H184380 0.897 9.279 1.285 0.7762 1.1703 0.1599 42602TIP3 H284381 0.984 9.166 1.236 -0.8723 0.0998 -0.3881 42603TIP3 OH284382 2.468 4.484 9.815 -0.1449 0.1951 0.2544 42603TIP3 H184383 2.402 4.539 9.772 1.3500 1.8787 -0.0260 42603TIP3 H284384 2.418 4.419 9.863 -1.9479 0.3510 -1.3114 42604TIP3 OH284385 8.350 0.725 7.959 -0.5735 0.3177 -0.4818 42604TIP3 H184386 8.431 0.774 7.971 -0.9994 1.0673 -0.6429 42604TIP3 H284387 8.300 0.741 8.039 0.1008 -1.4877 0.3741 42605TIP3 OH284388 10.272 10.157 0.061 0.1535 1.4355 0.6046 42605TIP3 H184389 10.333 10.160 0.135 -1.9772 -0.4046 2.6489 42605TIP3 H284390 10.220 10.237 0.069 -0.1104 1.2157 1.2101 42606TIP3 OH284391 1.347 3.389 11.661 -0.4048 0.2038 -0.6182 42606TIP3 H184392 1.389 3.475 11.655 0.5125 -0.2357 -0.7303 42606TIP3 H284393 1.288 3.385 11.586 -0.1706 0.5933 -0.8243 42607TIP3 OH284394 4.395 9.759 11.594 -0.0504 0.3885 0.3220 42607TIP3 H184395 4.451 9.831 11.565 -2.3046 1.5855 -1.3520 42607TIP3 H284396 4.307 9.785 11.568 -1.5889 -0.9666 3.6375 42608TIP3 OH284397 11.744 0.906 4.901 -0.0295 -0.0123 -0.5888 42608TIP3 H184398 11.672 0.956 4.863 -0.7702 -1.8853 -1.8158 42608TIP3 H284399 11.703 0.827 4.936 1.0511 0.3172 1.6096 42609TIP3 OH284400 11.413 6.425 2.312 0.2204 0.0325 -0.0239 42609TIP3 H184401 11.495 6.384 2.284 -0.1675 -2.1376 1.6891 42609TIP3 H284402 11.436 6.516 2.331 2.3902 -0.6666 0.9817 42610TIP3 OH284403 10.004 2.378 0.344 0.6851 0.0509 0.5377 42610TIP3 H184404 10.012 2.304 0.284 -3.6648 -0.7164 0.5391 42610TIP3 H284405 10.013 2.340 0.431 0.1287 -0.1877 0.4956 42611TIP3 OH284406 8.054 8.786 11.802 0.2149 0.2260 -0.1901 42611TIP3 H184407 8.058 8.806 11.895 -0.7262 0.5422 -0.2036 42611TIP3 H284408 8.055 8.691 11.797 2.9489 0.1920 -0.0198 42612TIP3 OH284409 3.869 9.409 4.082 0.4536 0.1198 0.2250 42612TIP3 H184410 3.779 9.442 4.075 0.8414 1.0329 -0.7450 42612TIP3 H284411 3.859 9.314 4.084 -0.4631 0.0851 -2.0364 42613TIP3 OH284412 5.584 6.881 11.054 0.6237 0.1117 -0.3199 42613TIP3 H184413 5.666 6.833 11.043 0.8327 0.5956 -0.9426 42613TIP3 H284414 5.516 6.817 11.036 0.7958 -0.6888 1.6450 42614TIP3 OH284415 7.210 2.369 11.747 -0.1451 -0.1258 0.8201 42614TIP3 H184416 7.115 2.361 11.741 -0.0142 -1.3686 -4.0885 42614TIP3 H284417 7.228 2.461 11.728 -0.3674 -0.0489 0.9795 42615TIP3 OH284418 1.383 1.089 2.403 0.1412 0.0307 0.5201 42615TIP3 H184419 1.304 1.067 2.453 1.4416 -0.1875 2.6040 42615TIP3 H284420 1.419 1.166 2.448 0.5473 0.8228 -1.0841 42616TIP3 OH284421 7.303 8.849 9.707 -0.7190 0.3447 -0.6916 42616TIP3 H184422 7.397 8.869 9.699 -0.3463 -0.8087 0.3991 42616TIP3 H284423 7.271 8.847 9.618 0.7187 -1.0702 -1.2355 42617TIP3 OH284424 10.918 3.512 2.058 0.2634 -0.7906 0.4979 42617TIP3 H184425 10.874 3.589 2.093 -0.8079 -0.0932 -2.1398 42617TIP3 H284426 10.848 3.449 2.043 0.7453 -1.2592 0.1577 42618TIP3 OH284427 5.708 5.172 8.866 -0.5865 -0.4350 0.1235 42618TIP3 H184428 5.724 5.251 8.918 -1.5885 0.8230 -1.3649 42618TIP3 H284429 5.773 5.176 8.796 0.9613 -2.2810 1.3642 42619TIP3 OH284430 0.486 1.809 10.249 -0.5076 0.2288 -0.3315 42619TIP3 H184431 0.571 1.849 10.230 -0.3491 -0.4321 -1.0681 42619TIP3 H284432 0.441 1.808 10.164 -1.2643 0.5806 0.0541 42620TIP3 OH284433 3.319 6.588 8.796 -0.4195 -0.0114 0.0667 42620TIP3 H184434 3.315 6.639 8.715 -1.1272 -1.9739 -1.2236 42620TIP3 H284435 3.284 6.502 8.771 -0.3933 -0.7594 2.4116 42621TIP3 OH284436 2.473 0.351 11.845 0.4355 0.0623 0.4243 42621TIP3 H184437 2.438 0.351 11.935 -1.2897 0.2089 -0.1997 42621TIP3 H284438 2.427 0.279 11.802 1.2295 0.0081 -0.3483 42622TIP3 OH284439 4.414 0.495 1.997 -0.4438 0.7490 0.5101 42622TIP3 H184440 4.459 0.438 2.060 -1.5496 -0.0929 0.5693 42622TIP3 H284441 4.451 0.471 1.912 -1.0031 -0.2119 0.5124 42623TIP3 OH284442 4.778 3.404 0.462 -0.3920 1.2453 -0.9207 42623TIP3 H184443 4.698 3.353 0.471 -0.2565 0.8668 -1.7623 42623TIP3 H284444 4.749 3.495 0.461 -0.7489 1.1341 -0.6226 42624TIP3 OH284445 6.242 4.636 0.642 1.0414 -0.4521 -0.1629 42624TIP3 H184446 6.283 4.712 0.683 -1.7371 0.8573 0.4123 42624TIP3 H284447 6.181 4.673 0.578 0.9121 -2.2763 -1.1599 42625TIP3 OH284448 4.798 8.170 9.902 -0.5645 -0.1328 -0.5575 42625TIP3 H184449 4.726 8.233 9.890 -1.1069 -1.0182 -2.3376 42625TIP3 H284450 4.773 8.120 9.980 0.0605 2.0248 1.1210 42626TIP3 OH284451 0.233 1.427 11.698 -0.1414 -0.3200 0.2262 42626TIP3 H184452 0.306 1.366 11.705 0.9304 1.0027 1.2067 42626TIP3 H284453 0.222 1.461 11.787 -0.2999 1.3346 -0.3931 42627TIP3 OH284454 3.943 11.673 10.270 -0.2394 -0.7295 0.1186 42627TIP3 H184455 3.859 11.668 10.224 0.7963 -1.3541 -1.8307 42627TIP3 H284456 3.927 11.629 10.353 -1.7760 -1.1153 -0.3495 42628TIP3 OH284457 6.970 1.485 11.779 -0.4489 0.7942 -0.2840 42628TIP3 H184458 7.035 1.415 11.771 -2.3753 -1.1284 0.0662 42628TIP3 H284459 7.007 1.558 11.730 1.2336 -0.7663 -1.4636 42629TIP3 OH284460 3.355 5.424 2.066 -0.0799 0.5638 -0.1892 42629TIP3 H184461 3.328 5.459 2.150 0.7670 0.4846 0.1322 42629TIP3 H284462 3.359 5.329 2.080 -0.6442 0.4873 -0.5335 42630TIP3 OH284463 10.236 9.138 1.756 0.1676 -0.4163 0.2084 42630TIP3 H184464 10.248 9.046 1.780 -1.8719 -0.7336 0.1548 42630TIP3 H284465 10.320 9.179 1.778 1.0116 -2.2108 0.5359 42631TIP3 OH284466 0.436 6.540 0.255 -0.2465 0.0822 0.3965 42631TIP3 H184467 0.381 6.465 0.234 -0.7768 0.9671 -1.5329 42631TIP3 H284468 0.523 6.516 0.224 -0.5629 0.5095 -0.8671 42632TIP3 OH284469 11.113 2.480 9.920 -0.2263 -0.2717 -0.4021 42632TIP3 H184470 11.061 2.412 9.878 0.8881 -0.1132 -2.1437 42632TIP3 H284471 11.120 2.549 9.854 -0.3504 1.0514 0.9061 42633TIP3 OH284472 5.832 9.393 2.129 0.1454 -0.1398 -0.0354 42633TIP3 H184473 5.904 9.355 2.179 0.0699 -1.6039 -0.9719 42633TIP3 H284474 5.829 9.485 2.156 1.1882 -0.4834 1.3522 42634TIP3 OH284475 2.971 0.444 12.083 0.0140 0.1050 -0.1900 42634TIP3 H184476 3.035 0.482 12.023 1.8553 1.7847 2.6098 42634TIP3 H284477 2.905 0.512 12.095 -2.0519 -1.3310 -2.4494 42635TIP3 OH284478 8.803 8.223 2.322 0.4614 -0.1236 -0.0185 42635TIP3 H184479 8.799 8.133 2.353 -0.6658 -1.0136 -2.4692 42635TIP3 H284480 8.852 8.270 2.390 0.2015 -2.3305 1.8198 42636TIP3 OH284481 0.900 4.076 4.432 -0.1252 -0.2451 0.0921 42636TIP3 H184482 0.963 4.018 4.474 -0.4694 -1.1913 -0.6725 42636TIP3 H284483 0.856 4.121 4.504 -0.3230 -1.4281 0.7297 42637TIP3 OH284484 8.976 8.752 3.673 0.0058 -0.0673 -0.2951 42637TIP3 H184485 8.940 8.822 3.727 2.6526 1.9143 -0.9002 42637TIP3 H284486 8.956 8.777 3.583 0.1884 -0.5456 -0.4762 42638TIP3 OH284487 8.519 7.764 2.773 -0.3194 0.0146 0.1649 42638TIP3 H184488 8.474 7.805 2.846 1.2602 2.5285 -0.1546 42638TIP3 H284489 8.473 7.795 2.695 -0.2380 -0.3273 -0.0219 42639TIP3 OH284490 7.668 7.645 2.774 0.0700 -0.1541 0.6132 42639TIP3 H184491 7.721 7.720 2.803 0.2977 0.4544 -1.2457 42639TIP3 H284492 7.598 7.685 2.722 1.1966 -1.2716 -1.9125 42640TIP3 OH284493 8.790 2.905 1.599 -0.7364 0.5050 0.3201 42640TIP3 H184494 8.778 2.969 1.669 -0.1348 0.2298 0.6876 42640TIP3 H284495 8.734 2.936 1.528 0.3404 2.0430 0.0838 42641TIP3 OH284496 8.792 9.347 9.342 -0.7529 -0.4050 0.7007 42641TIP3 H184497 8.769 9.389 9.425 -0.2528 -0.0961 0.6912 42641TIP3 H284498 8.855 9.408 9.302 -2.7795 0.6839 -1.0301 42642TIP3 OH284499 4.084 7.064 3.047 0.8490 -0.3421 0.1599 42642TIP3 H184500 4.038 6.980 3.043 -3.4370 1.7627 0.0318 42642TIP3 H284501 4.137 7.067 2.967 0.2982 -2.4628 -0.3356 42643TIP3 OH284502 4.377 10.565 3.903 -0.1112 0.8203 -0.2448 42643TIP3 H184503 4.334 10.575 3.818 1.4125 2.3852 -0.8659 42643TIP3 H284504 4.314 10.514 3.955 -0.4753 -1.4539 -2.7107 42644TIP3 OH284505 7.104 4.993 1.649 0.1251 0.2850 -0.2086 42644TIP3 H184506 7.182 4.994 1.593 0.2409 -0.1744 -0.0685 42644TIP3 H284507 7.034 5.028 1.595 0.9354 3.2247 0.4594 42645TIP3 OH284508 10.048 5.741 11.374 -0.3239 0.1350 0.2514 42645TIP3 H184509 9.985 5.743 11.446 -1.0804 -0.6679 -0.3686 42645TIP3 H284510 10.010 5.799 11.308 -0.6152 -0.6337 -0.2703 42646TIP3 OH284511 9.143 10.217 12.692 -0.3973 -0.1548 -0.1714 42646TIP3 H184512 9.173 10.265 12.615 -1.5242 0.0149 -0.5123 42646TIP3 H284513 9.157 10.277 12.765 -0.1248 0.0012 -0.3511 42647TIP3 OH284514 2.562 11.562 11.595 -0.0155 0.3691 -0.1476 42647TIP3 H184515 2.563 11.652 11.564 -0.0242 0.9982 1.5438 42647TIP3 H284516 2.619 11.515 11.535 -0.0424 1.4910 -1.0814 42648TIP3 OH284517 1.309 6.530 0.718 0.1845 0.2068 -0.4146 42648TIP3 H184518 1.229 6.479 0.731 0.8213 -0.2481 2.3368 42648TIP3 H284519 1.284 6.621 0.732 0.2316 0.0049 1.0964 42649TIP3 OH284520 3.656 7.318 10.585 -0.5432 -0.2019 0.6411 42649TIP3 H184521 3.618 7.237 10.553 0.2255 0.0565 -1.0834 42649TIP3 H284522 3.658 7.375 10.508 -0.2373 1.1344 1.5980 42650TIP3 OH284523 8.508 5.614 9.858 -0.3204 0.2956 0.5241 42650TIP3 H184524 8.526 5.688 9.801 -0.4790 0.6599 0.9422 42650TIP3 H284525 8.583 5.555 9.846 -0.5837 0.1450 -0.4071 42651TIP3 OH284526 9.121 6.243 4.283 0.1783 -0.5186 -0.6093 42651TIP3 H184527 9.056 6.300 4.241 -0.1248 -0.7167 -0.4132 42651TIP3 H284528 9.090 6.234 4.373 0.3610 -0.7901 -0.5735 42652TIP3 OH284529 2.209 10.204 9.221 0.1846 0.0560 -0.4197 42652TIP3 H184530 2.182 10.283 9.175 0.0874 0.0894 -0.3054 42652TIP3 H284531 2.296 10.184 9.186 0.7317 0.8945 0.4138 42653TIP3 OH284532 9.497 8.084 0.324 -0.0332 -0.2780 -0.2302 42653TIP3 H184533 9.456 8.130 0.397 -0.3520 -0.2974 -0.3909 42653TIP3 H284534 9.466 7.994 0.332 -2.2904 0.2291 -1.8931 42654TIP3 OH284535 0.977 11.454 0.449 0.5776 0.0317 0.0917 42654TIP3 H184536 0.962 11.359 0.449 -1.4756 0.3015 0.1850 42654TIP3 H284537 0.995 11.476 0.358 0.2276 -0.3346 -0.0671 42655TIP3 OH284538 9.728 9.089 12.763 -0.0089 0.3826 0.1847 42655TIP3 H184539 9.817 9.106 12.794 -0.7975 2.8929 1.3242 42655TIP3 H284540 9.738 9.074 12.669 1.6099 0.8895 0.2427 42656TIP3 OH284541 9.932 4.931 1.939 0.4325 0.2006 -0.5841 42656TIP3 H184542 9.985 4.982 1.878 -0.4542 1.1645 -0.5724 42656TIP3 H284543 9.956 4.840 1.921 2.0537 0.5972 -0.5939 42657TIP3 OH284544 8.733 3.476 0.737 0.5957 -0.9157 -0.1245 42657TIP3 H184545 8.669 3.469 0.808 0.7325 -1.5614 -0.0663 42657TIP3 H284546 8.684 3.519 0.666 0.6492 0.3482 0.5774 42658TIP3 OH284547 5.581 3.970 12.950 0.3460 0.2276 0.3322 42658TIP3 H184548 5.522 4.006 12.885 -0.3118 2.4266 2.0301 42658TIP3 H284549 5.669 3.994 12.920 -0.0532 3.1623 1.2338 42659TIP3 OH284550 7.492 7.185 0.511 -0.3411 0.4146 0.4670 42659TIP3 H184551 7.575 7.205 0.467 -1.1231 0.0926 -1.2411 42659TIP3 H284552 7.446 7.127 0.450 -2.5185 1.8861 0.6174 42660TIP3 OH284553 9.467 2.499 8.551 0.0116 -0.5783 0.2871 42660TIP3 H184554 9.396 2.546 8.509 1.0501 1.3967 0.6178 42660TIP3 H284555 9.443 2.496 8.644 0.8900 1.2767 0.6287 42661TIP3 OH284556 2.419 8.049 12.175 0.1203 0.0143 0.0612 42661TIP3 H184557 2.509 8.016 12.175 0.8018 1.7816 -0.0298 42661TIP3 H284558 2.380 8.015 12.255 0.3605 -2.0047 -0.6179 42662TIP3 OH284559 8.874 4.817 1.210 -0.5540 -0.3881 -1.0406 42662TIP3 H184560 8.869 4.912 1.219 1.3641 -0.1902 -1.6001 42662TIP3 H284561 8.881 4.802 1.116 -0.4793 -1.0711 -0.9303 42663TIP3 OH284562 6.671 4.728 9.314 0.1223 0.1923 0.1953 42663TIP3 H184563 6.711 4.783 9.381 -0.0435 1.7231 -0.9091 42663TIP3 H284564 6.701 4.765 9.231 -2.4656 0.5610 -0.6696 42664TIP3 OH284565 9.034 5.023 5.116 -0.2622 0.3136 -0.0167 42664TIP3 H184566 9.076 5.002 5.033 -1.4707 -1.8857 -0.1463 42664TIP3 H284567 9.059 4.952 5.175 0.1094 1.5297 1.3623 42665TIP3 OH284568 7.138 5.196 2.401 0.4385 -0.2769 -0.8648 42665TIP3 H184569 7.233 5.187 2.406 0.3394 -1.1574 -0.4000 42665TIP3 H284570 7.105 5.106 2.404 -0.4931 0.0727 1.0938 42666TIP3 OH284571 0.277 4.466 11.074 -0.0852 0.1826 -0.6597 42666TIP3 H184572 0.271 4.558 11.099 -0.7727 -0.4643 1.7562 42666TIP3 H284573 0.351 4.432 11.124 0.7965 -0.4091 -2.2806 42667TIP3 OH284574 2.362 7.388 9.853 0.1225 -0.3059 -0.0286 42667TIP3 H184575 2.368 7.300 9.817 0.7411 -0.2312 -0.1114 42667TIP3 H284576 2.302 7.379 9.928 -2.4417 -0.1645 -1.9262 42668TIP3 OH284577 8.923 11.768 11.020 0.6873 0.2194 -0.3432 42668TIP3 H184578 8.899 11.679 11.046 -0.2372 0.7003 0.5193 42668TIP3 H284579 9.010 11.759 10.979 0.1121 -1.2252 -1.3165 42669TIP3 OH284580 0.394 9.783 0.686 0.0409 0.2470 -0.0207 42669TIP3 H184581 0.468 9.724 0.685 0.4382 0.7166 -2.0904 42669TIP3 H284582 0.335 9.749 0.619 -0.1294 1.6494 -0.6148 42670TIP3 OH284583 6.955 6.856 0.982 0.2136 -0.9212 0.4793 42670TIP3 H184584 6.954 6.790 0.913 0.6560 1.4446 -1.9642 42670TIP3 H284585 7.047 6.878 0.993 -0.0789 1.4863 -1.1354 42671TIP3 OH284586 5.633 0.655 9.919 0.1214 0.2039 0.1594 42671TIP3 H184587 5.565 0.619 9.976 0.7355 -2.1683 -0.4821 42671TIP3 H284588 5.586 0.705 9.852 -0.7796 0.6942 1.1355 42672TIP3 OH284589 8.895 10.613 10.511 -0.2289 -0.5453 -0.2070 42672TIP3 H184590 8.953 10.569 10.572 -1.4187 -1.2967 0.4182 42672TIP3 H284591 8.930 10.592 10.424 0.4664 -0.9146 0.1596 42673TIP3 OH284592 8.488 9.248 1.267 0.3552 -0.2545 -0.4917 42673TIP3 H184593 8.426 9.265 1.196 1.2995 -1.0105 -1.5298 42673TIP3 H284594 8.524 9.162 1.248 1.3453 -0.0528 0.3695 42674TIP3 OH284595 11.073 4.219 9.304 -0.2682 0.0716 -0.4912 42674TIP3 H184596 11.088 4.273 9.227 -0.4445 -0.5856 -0.9887 42674TIP3 H284597 10.980 4.229 9.323 -0.6420 -1.2365 -1.4983 42675TIP3 OH284598 0.181 5.776 10.548 -0.0161 -0.1345 0.2518 42675TIP3 H184599 0.100 5.810 10.587 -0.4367 -0.9847 0.1490 42675TIP3 H284600 0.195 5.831 10.471 -2.2447 -1.8859 -1.5509 42676TIP3 OH284601 3.042 3.956 8.507 -0.0171 -0.3067 0.5345 42676TIP3 H184602 3.101 3.975 8.435 -0.5218 -0.7339 -0.0035 42676TIP3 H284603 3.065 3.868 8.535 -1.6168 -1.2606 -0.9371 42677TIP3 OH284604 8.753 9.823 3.592 0.2482 -0.0974 -0.6965 42677TIP3 H184605 8.701 9.793 3.667 3.3584 0.1002 1.7631 42677TIP3 H284606 8.708 9.901 3.560 -0.8987 0.1510 1.3901 42678TIP3 OH284607 11.676 4.552 2.252 -0.1404 0.2136 -0.1947 42678TIP3 H184608 11.730 4.488 2.207 -0.6347 -0.3673 0.0274 42678TIP3 H284609 11.677 4.629 2.195 1.0384 0.2746 -0.1164 42679TIP3 OH284610 7.675 11.447 10.595 -0.1284 0.3136 0.2476 42679TIP3 H184611 7.724 11.369 10.567 -0.4167 0.2478 -0.0784 42679TIP3 H284612 7.672 11.502 10.517 -1.5924 -0.2081 -0.0847 42680TIP3 OH284613 1.453 4.799 9.900 -0.1246 -0.1140 0.0678 42680TIP3 H184614 1.391 4.732 9.870 0.7351 -1.2273 0.6678 42680TIP3 H284615 1.441 4.800 9.995 -0.7591 1.2584 -0.0105 42681TIP3 OH284616 6.220 9.137 8.153 -0.2145 0.2375 -0.3736 42681TIP3 H184617 6.210 9.228 8.181 -0.0476 0.6997 -1.7606 42681TIP3 H284618 6.314 9.127 8.136 -0.1068 -0.4414 0.5484 42682TIP3 OH284619 4.145 2.450 1.219 0.0369 -0.2441 0.0175 42682TIP3 H184620 4.143 2.452 1.315 0.8829 0.2258 0.0380 42682TIP3 H284621 4.194 2.371 1.197 0.9938 0.3287 0.0148 42683TIP3 OH284622 3.778 7.014 10.432 0.7512 -0.2356 -0.1314 42683TIP3 H184623 3.751 6.958 10.505 0.7811 0.6114 0.5428 42683TIP3 H284624 3.776 7.103 10.467 -0.5420 0.3461 -1.5543 42684TIP3 OH284625 0.105 4.726 3.693 0.3860 -0.1516 0.0067 42684TIP3 H184626 0.108 4.814 3.656 -1.2611 -0.6020 -1.2879 42684TIP3 H284627 0.194 4.712 3.725 0.8973 1.6836 -0.4486 42685TIP3 OH284628 7.969 7.238 4.506 -0.4214 0.5552 0.3069 42685TIP3 H184629 8.025 7.193 4.443 -0.4803 0.9025 0.0075 42685TIP3 H284630 7.886 7.191 4.503 -0.3554 0.4396 0.2858 42686TIP3 OH284631 0.406 3.122 1.200 0.6861 -0.5210 -0.1698 42686TIP3 H184632 0.333 3.156 1.149 -0.2478 -1.5552 0.4423 42686TIP3 H284633 0.476 3.186 1.187 -0.5004 0.7884 -0.3022 42687TIP3 OH284634 4.651 5.385 9.429 -0.2938 0.4837 -0.1132 42687TIP3 H184635 4.656 5.472 9.469 -1.1346 1.7199 -2.4605 42687TIP3 H284636 4.564 5.352 9.453 -0.0392 0.3352 0.6397 42688TIP3 OH284637 1.017 8.065 9.718 -0.2090 -0.3071 0.0170 42688TIP3 H184638 1.095 8.053 9.663 -0.2422 -0.2185 -0.0516 42688TIP3 H284639 0.967 8.133 9.673 0.1665 0.3617 0.5961 42689TIP3 OH284640 6.845 11.099 11.330 -0.4978 0.5047 0.4104 42689TIP3 H184641 6.877 11.050 11.407 -1.0552 0.0007 0.3267 42689TIP3 H284642 6.845 11.035 11.259 -0.7191 0.7714 0.1684 42690TIP3 OH284643 11.832 5.362 3.276 -0.7719 -0.5475 0.2442 42690TIP3 H184644 11.746 5.391 3.247 -1.5038 -1.1571 1.6814 42690TIP3 H284645 11.845 5.278 3.231 -0.8581 -0.3871 -0.0846 42691TIP3 OH284646 5.215 7.270 2.906 -0.2764 -0.2533 -0.1981 42691TIP3 H184647 5.238 7.362 2.921 -1.3948 0.8802 -4.1318 42691TIP3 H284648 5.137 7.256 2.959 0.0253 1.0047 0.6129 42692TIP3 OH284649 1.384 4.136 11.934 -0.2086 0.1836 1.1116 42692TIP3 H184650 1.403 4.082 12.010 -0.0320 1.5349 2.0696 42692TIP3 H284651 1.470 4.158 11.898 -0.3064 -1.6734 -0.4361 42693TIP3 OH284652 10.104 8.744 11.223 0.1091 0.4999 0.1245 42693TIP3 H184653 10.188 8.747 11.270 0.6916 -0.5953 -0.8079 42693TIP3 H284654 10.096 8.831 11.185 2.1979 -0.1309 -2.0220 42694TIP3 OH284655 9.427 10.071 3.306 -0.0249 -0.4514 -0.1618 42694TIP3 H184656 9.356 10.046 3.247 0.5927 1.0139 -1.6229 42694TIP3 H284657 9.452 10.159 3.277 0.8007 0.0448 1.8569 42695TIP3 OH284658 7.947 10.547 12.084 0.3360 0.1778 -0.1541 42695TIP3 H184659 7.914 10.568 11.996 0.9251 -2.5070 -1.1057 42695TIP3 H284660 7.885 10.483 12.119 2.0303 -1.5816 -0.1869 42696TIP3 OH284661 4.214 11.479 10.495 -0.0418 -0.0737 -0.1441 42696TIP3 H184662 4.135 11.424 10.491 0.6331 -1.1691 1.0668 42696TIP3 H284663 4.230 11.491 10.588 -0.9296 3.3900 -0.3220 42697TIP3 OH284664 0.198 6.186 9.131 0.2063 0.6165 -0.7173 42697TIP3 H184665 0.143 6.192 9.053 -2.4890 1.4610 1.1057 42697TIP3 H284666 0.166 6.256 9.188 0.3749 -1.4476 2.1451 42698TIP3 OH284667 9.596 3.181 4.207 0.1439 0.5141 0.0828 42698TIP3 H184668 9.690 3.191 4.221 0.6338 -1.2522 -1.5133 42698TIP3 H284669 9.578 3.226 4.125 -0.1844 -0.0054 -0.1404 42699TIP3 OH284670 10.864 10.218 11.217 -0.1798 0.2965 0.8876 42699TIP3 H184671 10.791 10.156 11.219 0.2235 -0.1570 2.6114 42699TIP3 H284672 10.928 10.182 11.278 1.3324 0.9104 -0.2761 42700TIP3 OH284673 9.105 1.623 2.772 -0.2118 -0.3185 0.0860 42700TIP3 H184674 9.040 1.694 2.771 0.3045 0.1629 -0.2335 42700TIP3 H284675 9.055 1.544 2.752 -1.0114 -0.2395 1.5949 42701TIP3 OH284676 0.579 5.421 11.737 0.1855 -0.2212 0.1613 42701TIP3 H184677 0.663 5.434 11.694 -1.1252 -3.0337 -3.8372 42701TIP3 H284678 0.591 5.342 11.790 0.0756 -0.5747 -0.3420 42702TIP3 OH284679 4.861 9.114 12.323 -0.2434 0.2637 -0.4487 42702TIP3 H184680 4.871 9.062 12.243 0.4490 -0.8460 0.3438 42702TIP3 H284681 4.915 9.192 12.308 -0.3793 0.2280 -1.1783 42703TIP3 OH284682 11.225 10.745 12.647 -0.1741 0.3605 -0.3098 42703TIP3 H184683 11.320 10.755 12.647 -0.1475 0.8146 -3.1474 42703TIP3 H284684 11.207 10.683 12.577 -1.9460 -0.8870 1.1340 42704TIP3 OH284685 9.238 8.285 1.896 -0.3090 0.5647 -0.0334 42704TIP3 H184686 9.255 8.304 1.988 2.1119 0.1120 -0.3147 42704TIP3 H284687 9.160 8.229 1.897 -0.1481 0.3062 1.7527 42705TIP3 OH284688 10.459 2.878 10.106 -0.2528 0.1448 -0.0110 42705TIP3 H184689 10.480 2.841 10.192 -1.8093 -1.5529 -0.2953 42705TIP3 H284690 10.524 2.946 10.093 2.2032 -1.8523 0.9844 42706TIP3 OH284691 10.123 8.779 10.589 -0.4490 0.2417 0.1226 42706TIP3 H184692 10.047 8.756 10.642 -1.1755 1.9762 -0.1015 42706TIP3 H284693 10.092 8.848 10.530 1.0937 0.4288 -0.5358 42707TIP3 OH284694 5.280 5.320 1.375 -0.1280 0.0071 1.1703 42707TIP3 H184695 5.354 5.377 1.398 0.5903 -0.0497 -0.7679 42707TIP3 H284696 5.239 5.363 1.300 0.5128 -2.0232 -0.4339 42708TIP3 OH284697 10.520 5.572 12.813 -0.3658 -0.1078 -0.2494 42708TIP3 H184698 10.449 5.527 12.768 -2.7174 0.6809 2.3774 42708TIP3 H284699 10.492 5.663 12.818 1.0783 0.3321 0.4495 42709TIP3 OH284700 1.375 11.256 2.879 -0.4835 0.3029 0.5422 42709TIP3 H184701 1.369 11.285 2.788 0.7366 -0.3088 0.2475 42709TIP3 H284702 1.360 11.336 2.931 -1.0643 0.6764 -0.1854 42710TIP3 OH284703 0.771 10.023 12.134 -0.5708 -0.4461 -0.1899 42710TIP3 H184704 0.677 10.030 12.121 -0.6174 -0.8916 -0.0867 42710TIP3 H284705 0.785 10.049 12.225 -0.4730 0.6312 -0.4903 42711TIP3 OH284706 7.713 10.664 8.822 -0.3428 0.5387 0.7314 42711TIP3 H184707 7.681 10.614 8.748 -1.3621 -0.1261 1.5955 42711TIP3 H284708 7.649 10.649 8.891 0.5404 1.2033 1.7318 42712TIP3 OH284709 1.573 4.359 3.230 0.3669 -0.2110 -0.3483 42712TIP3 H184710 1.548 4.341 3.140 1.7133 -0.2123 -0.7363 42712TIP3 H284711 1.490 4.382 3.274 -0.5809 -1.9405 -1.1307 42713TIP3 OH284712 9.345 5.096 2.511 -0.0804 0.4206 0.2063 42713TIP3 H184713 9.413 5.097 2.444 0.6763 -0.1022 0.9567 42713TIP3 H284714 9.346 5.185 2.547 0.4091 0.3386 0.4063 42714TIP3 OH284715 7.102 4.265 1.031 -0.3839 0.3307 0.2232 42714TIP3 H184716 7.068 4.290 0.946 0.5336 0.7953 -0.0242 42714TIP3 H284717 7.107 4.347 1.080 -0.4870 0.1336 0.5708 42715TIP3 OH284718 1.498 8.859 9.145 -0.0512 0.1946 -0.3337 42715TIP3 H184719 1.577 8.807 9.163 0.2862 0.1398 -1.8526 42715TIP3 H284720 1.512 8.894 9.057 -1.5951 0.4399 -0.5052 42716TIP3 OH284721 6.926 9.635 1.515 -0.2716 0.2577 0.2808 42716TIP3 H184722 6.964 9.673 1.436 2.5885 0.2108 1.5129 42716TIP3 H284723 6.902 9.710 1.568 -0.6703 0.2940 0.0530 42717TIP3 OH284724 3.373 0.338 3.613 0.0856 -0.3168 -0.0459 42717TIP3 H184725 3.301 0.364 3.554 -0.1632 -1.2490 -0.1614 42717TIP3 H284726 3.352 0.382 3.695 1.0222 1.9090 -0.9232 42718TIP3 OH284727 1.529 0.576 3.117 0.2790 0.2219 0.1307 42718TIP3 H184728 1.519 0.491 3.161 0.9563 -0.3247 -0.7267 42718TIP3 H284729 1.557 0.635 3.187 1.3861 -0.6398 0.4701 42719TIP3 OH284730 4.769 0.152 2.910 -0.2086 -0.0006 -0.0229 42719TIP3 H184731 4.725 0.116 2.987 -2.2631 0.1824 -1.0657 42719TIP3 H284732 4.715 0.226 2.884 0.8861 0.4051 -1.2144 42720TIP3 OH284733 8.513 5.878 1.526 -0.4616 0.4340 0.4658 42720TIP3 H184734 8.589 5.922 1.487 -0.0123 -0.7929 -0.1085 42720TIP3 H284735 8.540 5.786 1.532 -1.3711 0.2217 1.6148 42721TIP3 OH284736 1.072 11.260 1.138 0.6819 -0.3245 0.3148 42721TIP3 H184737 1.018 11.187 1.107 -0.3188 0.8075 -0.7017 42721TIP3 H284738 1.040 11.277 1.226 -0.4592 0.1375 -0.1651 42722TIP3 OH284739 6.232 2.105 3.674 0.1906 0.0646 -0.3456 42722TIP3 H184740 6.158 2.047 3.662 -0.6356 1.1217 -0.4942 42722TIP3 H284741 6.247 2.106 3.769 -0.8355 0.8470 -0.1736 42723TIP3 OH284742 11.717 1.265 11.728 -0.3865 0.0361 0.4801 42723TIP3 H184743 11.662 1.193 11.699 -0.9850 1.2932 -1.8249 42723TIP3 H284744 11.807 1.232 11.718 -0.6634 -0.8053 0.7058 42724TIP3 OH284745 4.701 4.442 2.926 -0.1679 0.3685 0.1027 42724TIP3 H184746 4.703 4.533 2.898 -0.5477 0.5213 0.5671 42724TIP3 H284747 4.778 4.403 2.884 0.0291 0.9118 -0.0564 42725TIP3 OH284748 4.599 0.467 10.115 -0.0884 -0.0835 0.1600 42725TIP3 H184749 4.567 0.423 10.037 -0.4576 -0.2606 0.4068 42725TIP3 H284750 4.597 0.560 10.094 -1.9528 0.0063 0.5879 42726TIP3 OH284751 0.971 7.130 4.013 0.9043 -0.2385 0.2333 42726TIP3 H184752 0.992 7.045 4.054 1.2660 -1.2702 -1.9441 42726TIP3 H284753 0.901 7.166 4.067 -0.8800 -3.0136 -0.0392 42727TIP3 OH284754 3.297 1.876 0.903 0.0518 0.3839 -0.5882 42727TIP3 H184755 3.342 1.903 0.983 0.4972 -2.6862 0.3280 42727TIP3 H284756 3.318 1.943 0.839 -0.0310 2.7858 1.7492 42728TIP3 OH284757 1.568 3.281 2.702 -0.7161 0.3701 0.1479 42728TIP3 H184758 1.530 3.240 2.779 -1.4596 0.0809 -0.3547 42728TIP3 H284759 1.650 3.233 2.687 -1.5271 -0.9379 -0.3873 42729TIP3 OH284760 0.369 2.610 3.470 -0.5462 0.0921 -0.3300 42729TIP3 H184761 0.434 2.635 3.404 -1.2878 0.7253 -0.8424 42729TIP3 H284762 0.412 2.627 3.554 -0.0949 0.6120 -0.6615 42730TIP3 OH284763 0.684 6.506 0.444 0.1180 -0.2337 0.2175 42730TIP3 H184764 0.640 6.592 0.446 -0.6225 -0.6131 0.9933 42730TIP3 H284765 0.771 6.523 0.480 0.1263 0.2654 -0.0252 42731TIP3 OH284766 0.268 3.909 2.579 -0.0996 0.0070 -0.4994 42731TIP3 H184767 0.223 3.832 2.544 -0.4298 -0.0833 0.0983 42731TIP3 H284768 0.212 3.982 2.555 -0.2112 -0.0305 -0.3545 42732TIP3 OH284769 10.938 7.305 3.854 0.5863 -0.2368 -0.4045 42732TIP3 H184770 10.970 7.316 3.944 0.0692 -1.4409 -0.0632 42732TIP3 H284771 10.999 7.356 3.801 0.0693 1.7065 0.7603 42733TIP3 OH284772 0.899 6.938 0.384 -0.6880 -1.0796 0.1836 42733TIP3 H184773 0.846 7.003 0.430 -0.5858 1.4955 -2.9984 42733TIP3 H284774 0.841 6.863 0.374 -1.7174 -0.5378 1.6971 42734TIP3 OH284775 11.052 1.057 0.637 -0.0702 0.0506 -0.3203 42734TIP3 H184776 11.050 1.032 0.544 0.5058 0.3396 -0.4150 42734TIP3 H284777 11.143 1.081 0.653 0.0411 -0.8900 0.5616 42735TIP3 OH284778 0.419 5.622 10.601 0.1351 -0.1277 -0.1732 42735TIP3 H184779 0.353 5.675 10.558 -0.1175 -0.7087 -0.5036 42735TIP3 H284780 0.417 5.538 10.556 -1.7706 -1.6101 2.3928 42736TIP3 OH284781 9.228 11.279 2.528 -0.0486 0.0229 -0.3997 42736TIP3 H184782 9.300 11.305 2.471 -0.7626 0.4577 -1.1190 42736TIP3 H284783 9.257 11.196 2.566 -0.2954 -1.2563 -2.8224 42737TIP3 OH284784 11.301 10.394 1.754 0.0281 0.3743 -0.0293 42737TIP3 H184785 11.347 10.372 1.674 -2.4610 -0.3430 -1.3609 42737TIP3 H284786 11.296 10.312 1.803 -0.3379 0.2993 -0.1859 42738TIP3 OH284787 11.517 6.997 11.871 -0.0446 0.2354 -0.4024 42738TIP3 H184788 11.478 7.008 11.784 -1.8128 0.7778 0.4052 42738TIP3 H284789 11.574 6.921 11.862 0.5267 0.8132 -2.2494 42739TIP3 OH284790 11.192 0.130 0.188 0.1293 0.0262 0.5541 42739TIP3 H184791 11.119 0.176 0.147 -0.2574 -0.9272 0.1459 42739TIP3 H284792 11.150 0.062 0.240 0.7379 -0.9159 -0.1641 42740TIP3 OH284793 10.902 3.081 2.593 -0.3836 0.4589 -0.1084 42740TIP3 H184794 10.875 3.033 2.514 -0.9047 -0.0379 0.3669 42740TIP3 H284795 10.822 3.122 2.625 -0.4752 -0.5216 0.9656 42741TIP3 OH284796 10.814 9.887 12.708 0.4870 0.0595 0.3026 42741TIP3 H184797 10.857 9.882 12.793 -2.9091 0.2896 2.2220 42741TIP3 H284798 10.757 9.810 12.706 -0.6107 0.8589 -1.0769 42742TIP3 OH284799 0.080 3.643 4.507 0.3582 0.5029 -0.2108 42742TIP3 H184800 0.038 3.727 4.492 -0.0861 0.5811 1.2549 42742TIP3 H284801 0.062 3.624 4.599 0.3517 -1.2480 -0.5388 42743TIP3 OH284802 10.234 9.554 2.730 -0.1167 0.2195 -0.1500 42743TIP3 H184803 10.222 9.472 2.681 -3.5544 0.0352 0.7109 42743TIP3 H284804 10.196 9.621 2.674 -0.0879 0.7216 0.4214 42744TIP3 OH284805 2.682 11.470 9.853 0.2667 0.8307 0.0165 42744TIP3 H184806 2.693 11.547 9.797 0.7997 0.5832 -0.2285 42744TIP3 H284807 2.590 11.445 9.841 -0.0520 1.7253 0.4959 42745TIP3 OH284808 0.134 8.485 8.432 -0.0514 0.4026 -0.1923 42745TIP3 H184809 0.111 8.435 8.354 0.6270 0.0127 -0.1560 42745TIP3 H284810 0.219 8.449 8.459 1.3961 2.8467 -1.2213 42746TIP3 OH284811 0.390 5.218 1.404 -0.0862 0.2827 -0.7310 42746TIP3 H184812 0.366 5.256 1.320 -0.4384 -1.0884 -1.2830 42746TIP3 H284813 0.484 5.232 1.412 -0.3445 2.1377 -0.4206 42747TIP3 OH284814 8.448 5.819 10.823 0.2669 -0.2752 0.0839 42747TIP3 H184815 8.523 5.877 10.839 0.9762 -1.1410 0.0019 42747TIP3 H284816 8.376 5.859 10.872 0.5483 1.0441 -0.5356 42748TIP3 OH284817 8.957 5.068 12.632 0.6022 0.2342 0.2478 42748TIP3 H184818 8.980 5.064 12.539 -0.5911 0.5683 -0.0879 42748TIP3 H284819 8.885 5.131 12.635 0.1722 -0.2952 1.3017 42749TIP3 OH284820 4.784 9.754 0.927 -0.4099 -0.8629 -0.5825 42749TIP3 H184821 4.718 9.824 0.923 -0.7679 -1.0158 1.5440 42749TIP3 H284822 4.862 9.794 0.888 -1.1650 0.0430 -1.2250 42750TIP3 OH284823 8.363 8.965 11.695 -0.4318 -0.2665 0.1608 42750TIP3 H184824 8.439 9.020 11.677 0.7731 -1.7223 0.6149 42750TIP3 H284825 8.295 8.998 11.636 1.3272 -0.5903 -2.1831 42751TIP3 OH284826 6.079 3.108 10.998 0.3288 0.0148 0.2592 42751TIP3 H184827 6.126 3.173 10.945 -0.3848 -0.1501 -0.6163 42751TIP3 H284828 6.050 3.156 11.075 1.6504 0.1891 0.6626 42752TIP3 OH284829 5.513 5.553 4.585 -0.2134 -0.4950 -0.2400 42752TIP3 H184830 5.434 5.604 4.567 -0.9506 -1.3068 0.6317 42752TIP3 H284831 5.584 5.605 4.546 -1.0199 0.8464 0.0171 42753TIP3 OH284832 11.229 6.967 10.028 0.6700 0.3044 0.8773 42753TIP3 H184833 11.300 7.030 10.036 0.4627 0.6195 0.3199 42753TIP3 H284834 11.271 6.882 10.038 1.1174 0.4937 0.6418 42754TIP3 OH284835 11.068 7.945 2.969 -0.6612 -0.2498 -0.0899 42754TIP3 H184836 11.068 7.974 3.060 -1.3691 1.2587 -0.5400 42754TIP3 H284837 11.014 7.866 2.968 0.1192 -0.8183 0.9333 42755TIP3 OH284838 8.524 3.334 0.463 -0.4289 -0.1361 0.0320 42755TIP3 H184839 8.493 3.289 0.541 -0.0144 -0.6174 -0.0792 42755TIP3 H284840 8.444 3.353 0.413 -0.7571 0.7724 0.8845 42756TIP3 OH284841 1.700 10.601 0.778 0.3916 0.2525 -0.3694 42756TIP3 H184842 1.697 10.513 0.741 -0.2581 -0.4983 1.3603 42756TIP3 H284843 1.656 10.656 0.713 -0.0403 -0.8660 -1.0515 42757TIP3 OH284844 2.236 3.865 10.590 -0.5536 -0.1524 -0.1139 42757TIP3 H184845 2.245 3.776 10.556 0.8100 0.0124 -0.2677 42757TIP3 H284846 2.316 3.910 10.561 -1.1929 1.1102 -0.0022 42758TIP3 OH284847 9.311 1.203 11.640 0.1605 0.1573 -0.0841 42758TIP3 H184848 9.292 1.181 11.731 -0.3242 -0.8174 -0.3967 42758TIP3 H284849 9.252 1.276 11.620 -3.5551 -2.7500 -1.0205 42759TIP3 OH284850 7.760 1.879 10.869 0.1277 0.1051 -0.5200 42759TIP3 H184851 7.727 1.969 10.876 2.2637 0.8259 2.3017 42759TIP3 H284852 7.696 1.827 10.917 1.2737 0.9923 2.1675 42760TIP3 OH284853 11.228 1.471 12.675 -0.6526 0.1030 -0.2528 42760TIP3 H184854 11.314 1.474 12.632 -0.1800 -1.4268 0.5447 42760TIP3 H284855 11.171 1.429 12.611 -0.9784 1.5543 -0.9812 42761TIP3 OH284856 1.686 7.896 2.926 0.1458 0.4620 -0.4829 42761TIP3 H184857 1.754 7.857 2.871 0.3875 -0.3549 0.3711 42761TIP3 H284858 1.710 7.988 2.932 1.8048 0.0117 0.6509 42762TIP3 OH284859 3.004 4.643 0.319 0.2661 -0.0478 0.2442 42762TIP3 H184860 3.033 4.552 0.306 -0.2526 -0.5496 2.2158 42762TIP3 H284861 3.082 4.688 0.353 0.1215 -0.1379 0.7012 42763TIP3 OH284862 2.328 0.475 0.159 -0.1151 0.0411 -0.5831 42763TIP3 H184863 2.296 0.438 0.242 2.7433 -0.8604 0.2280 42763TIP3 H284864 2.367 0.559 0.184 -0.9031 0.6613 -1.3748 42764TIP3 OH284865 10.419 6.639 11.344 -0.3487 -0.2751 0.3714 42764TIP3 H184866 10.488 6.689 11.389 -0.5867 -0.3014 0.7716 42764TIP3 H284867 10.366 6.705 11.300 0.6133 -0.3313 -0.9207 42765TIP3 OH284868 0.925 3.507 10.495 -0.3557 0.0920 0.5179 42765TIP3 H184869 0.909 3.492 10.402 0.9771 -2.0927 0.5557 42765TIP3 H284870 0.844 3.478 10.538 0.0109 -1.6292 0.1500 42766TIP3 OH284871 10.087 9.942 1.412 -0.3646 -0.8560 0.1478 42766TIP3 H184872 10.104 9.848 1.413 -1.3054 -1.0608 -1.1342 42766TIP3 H284873 10.028 9.955 1.338 0.2012 0.8272 -0.0532 42767TIP3 OH284874 7.646 0.409 2.899 -1.0359 -0.4729 -0.4073 42767TIP3 H184875 7.587 0.385 2.972 -0.2307 0.1352 0.4693 42767TIP3 H284876 7.679 0.496 2.923 0.6465 -1.0321 -0.6026 42768TIP3 OH284877 2.901 2.749 11.854 -0.0275 -0.2078 0.1151 42768TIP3 H184878 2.925 2.686 11.923 1.2174 0.2014 0.0806 42768TIP3 H284879 2.977 2.751 11.796 0.6735 2.4969 0.9750 42769TIP3 OH284880 2.694 0.171 0.846 -0.4389 -0.6571 0.3107 42769TIP3 H184881 2.648 0.224 0.911 -0.4397 0.4288 -0.5509 42769TIP3 H284882 2.786 0.173 0.874 0.0590 2.1604 -1.1734 42770TIP3 OH284883 6.450 8.101 9.375 0.0533 -0.0988 -0.1516 42770TIP3 H184884 6.359 8.129 9.367 -0.4284 0.1083 3.9323 42770TIP3 H284885 6.453 8.017 9.329 -1.8048 0.4865 -1.4818 42771TIP3 OH284886 8.205 10.739 8.816 -0.5327 -0.1360 0.5085 42771TIP3 H184887 8.142 10.736 8.888 -3.1794 -0.5201 -1.6515 42771TIP3 H284888 8.152 10.723 8.738 1.9886 1.4378 -1.6689 42772TIP3 OH284889 1.359 7.476 2.445 -0.5476 -0.3358 -0.4291 42772TIP3 H184890 1.413 7.549 2.478 0.3937 -1.4950 0.6960 42772TIP3 H284891 1.270 7.510 2.447 -0.1858 0.6326 0.5314 42773TIP3 OH284892 11.132 6.846 9.775 -0.2869 -0.2701 0.0172 42773TIP3 H184893 11.155 6.914 9.839 2.0865 -0.4843 -0.5195 42773TIP3 H284894 11.099 6.894 9.699 1.1530 0.3080 -0.2693 42774TIP3 OH284895 9.765 9.114 0.884 0.0284 0.1142 -0.2920 42774TIP3 H184896 9.811 9.188 0.845 0.3046 1.0716 1.7329 42774TIP3 H284897 9.687 9.154 0.925 -0.5195 -0.9144 -0.3052 42775TIP3 OH284898 10.592 7.628 0.028 -0.4024 0.2320 0.1033 42775TIP3 H184899 10.576 7.614 -0.066 1.3416 -2.6201 0.1090 42775TIP3 H284900 10.517 7.588 0.071 0.0700 -0.8538 -0.0615 42776TIP3 OH284901 2.068 11.784 3.962 0.2438 -0.5857 -0.0038 42776TIP3 H184902 2.106 11.748 4.043 1.7213 0.6303 -0.0999 42776TIP3 H284903 1.982 11.743 3.956 0.0889 -0.7219 2.1843 42777TIP3 OH284904 8.071 1.798 0.156 -0.1872 -0.1504 -0.1146 42777TIP3 H184905 7.994 1.837 0.196 0.4343 0.6506 0.3289 42777TIP3 H284906 8.131 1.872 0.143 -0.7670 -0.0860 -3.6012 42778TIP3 OH284907 2.592 11.116 9.372 0.6426 -0.2132 -0.0951 42778TIP3 H184908 2.616 11.169 9.448 0.3437 0.6233 -0.5655 42778TIP3 H284909 2.538 11.046 9.408 2.9682 -1.6108 0.8557 42779TIP3 OH284910 0.373 6.392 11.888 -0.1504 -0.5710 0.3083 42779TIP3 H184911 0.354 6.450 11.961 1.4052 -1.0574 1.1280 42779TIP3 H284912 0.352 6.445 11.810 -1.7784 -0.0337 1.0553 42780TIP3 OH284913 4.133 9.846 11.541 -0.0005 -0.1470 -0.5207 42780TIP3 H184914 4.113 9.842 11.634 -0.0362 1.4392 -0.4292 42780TIP3 H284915 4.061 9.799 11.499 -0.5961 0.0948 0.1974 42781TIP3 OH284916 11.626 10.806 9.241 -0.0019 -0.1945 -0.3132 42781TIP3 H184917 11.631 10.880 9.181 0.7052 0.1393 0.1358 42781TIP3 H284918 11.538 10.771 9.230 0.1106 -0.1325 -1.5201 42782TIP3 OH284919 2.807 10.739 3.320 0.8757 0.0608 0.3720 42782TIP3 H184920 2.871 10.808 3.309 0.6636 -0.1078 -3.7816 42782TIP3 H284921 2.847 10.662 3.280 -1.8238 0.0567 -2.7970 42783TIP3 OH284922 2.717 4.044 10.234 -0.5280 -0.3497 -0.1605 42783TIP3 H184923 2.710 4.115 10.171 0.2914 -1.4672 -1.5651 42783TIP3 H284924 2.803 4.055 10.273 0.3476 -1.5473 -1.6640 42784TIP3 OH284925 10.331 2.136 3.162 -0.1160 -0.0352 0.1667 42784TIP3 H184926 10.268 2.173 3.101 -0.0999 0.0888 0.2244 42784TIP3 H284927 10.388 2.081 3.108 0.6127 0.9769 -0.1234 42785TIP3 OH284928 7.491 5.164 11.918 -1.0118 0.7600 -0.8195 42785TIP3 H184929 7.556 5.094 11.923 -0.3133 1.4163 -0.6267 42785TIP3 H284930 7.442 5.144 11.838 -0.7325 0.1277 -0.8406 42786TIP3 OH284931 9.622 9.285 0.109 0.1960 -0.1086 0.0108 42786TIP3 H184932 9.677 9.354 0.147 0.2361 0.3062 -0.7748 42786TIP3 H284933 9.534 9.305 0.140 0.0248 0.9497 -1.0631 42787TIP3 OH284934 10.074 2.412 3.748 0.2942 -0.0245 -0.3313 42787TIP3 H184935 10.117 2.497 3.737 1.0960 -0.1641 1.3816 42787TIP3 H284936 10.140 2.356 3.788 -1.5006 -0.0772 2.9675 42788TIP3 OH284937 11.318 3.865 11.798 -0.2423 -0.2492 -0.7852 42788TIP3 H184938 11.316 3.911 11.882 -1.7781 2.4182 -2.1602 42788TIP3 H284939 11.409 3.875 11.768 -0.4812 1.8011 -0.9424 42789TIP3 OH284940 5.512 1.364 10.865 -0.3445 0.3404 -0.0658 42789TIP3 H184941 5.465 1.441 10.898 -0.3202 0.0845 0.5714 42789TIP3 H284942 5.449 1.292 10.870 0.3084 -0.1543 1.4486 42790TIP3 OH284943 9.994 10.021 0.959 -0.4472 0.8897 0.2041 42790TIP3 H184944 10.012 10.021 0.865 -2.8861 1.8722 -0.3623 42790TIP3 H284945 9.985 10.114 0.981 -0.3385 0.6512 1.3154 42791TIP3 OH284946 1.662 11.292 2.884 -0.0057 -0.1108 0.1005 42791TIP3 H184947 1.590 11.236 2.913 0.3794 -0.0722 1.1655 42791TIP3 H284948 1.669 11.360 2.952 0.2434 0.6015 -0.6142 42792TIP3 OH284949 9.331 7.689 3.048 -0.1124 0.3286 0.5271 42792TIP3 H184950 9.236 7.686 3.038 -0.2970 -1.9495 2.1852 42792TIP3 H284951 9.345 7.724 3.136 0.4900 -0.9555 0.9666 42793TIP3 OH284952 7.360 5.644 12.685 0.6813 -0.1395 0.2449 42793TIP3 H184953 7.441 5.621 12.640 -0.9032 0.5918 -3.2630 42793TIP3 H284954 7.305 5.567 12.677 0.2137 0.1508 0.6114 42794TIP3 OH284955 10.775 7.623 12.602 -0.0689 -0.1271 -0.1858 42794TIP3 H184956 10.714 7.690 12.636 -2.6128 -2.5537 0.4049 42794TIP3 H284957 10.838 7.610 12.672 -0.1773 0.8915 0.1177 42795TIP3 OH284958 2.210 7.329 2.338 -0.2515 0.4079 -0.6867 42795TIP3 H184959 2.127 7.377 2.340 0.0782 0.9632 0.3751 42795TIP3 H284960 2.265 7.377 2.276 -1.1761 -0.7877 -2.5245 42796TIP3 OH284961 1.092 7.091 9.500 0.6845 0.1781 -0.1734 42796TIP3 H184962 1.145 7.135 9.567 -1.4148 -0.3000 1.9210 42796TIP3 H284963 1.114 6.998 9.509 0.4586 0.1214 -0.1937 42797TIP3 OH284964 0.792 3.222 10.851 -0.2872 0.1452 -0.0791 42797TIP3 H184965 0.784 3.131 10.824 2.9316 -1.0609 2.4694 42797TIP3 H284966 0.737 3.229 10.929 -1.5595 0.8497 -0.9857 42798TIP3 OH284967 10.279 2.373 10.733 0.2255 0.3213 -0.2176 42798TIP3 H184968 10.291 2.302 10.670 1.4707 0.8631 -0.6212 42798TIP3 H284969 10.202 2.421 10.701 2.2253 2.0776 -2.8487 42799TIP3 OH284970 0.690 1.220 9.644 -0.0732 0.3368 0.6760 42799TIP3 H184971 0.766 1.208 9.587 0.3077 -1.3350 1.4643 42799TIP3 H284972 0.615 1.214 9.585 0.3302 -0.7937 0.2411 42800TIP3 OH284973 1.135 2.960 0.165 0.3370 -0.6333 -0.2061 42800TIP3 H184974 1.119 3.022 0.093 0.4994 -0.8365 -0.4176 42800TIP3 H284975 1.090 2.880 0.138 0.3456 -0.6901 -0.0505 42801TIP3 OH284976 2.740 9.132 9.161 -0.3933 -0.0635 -0.3500 42801TIP3 H184977 2.658 9.091 9.189 0.2651 -0.9998 0.2880 42801TIP3 H284978 2.750 9.107 9.070 -0.5757 -0.3803 -0.2852 42802TIP3 OH284979 0.424 5.469 11.213 -0.5130 0.5209 -0.3136 42802TIP3 H184980 0.474 5.543 11.179 -0.2707 0.6213 0.2610 42802TIP3 H284981 0.478 5.434 11.284 -0.7984 0.0206 -0.3409 42803TIP3 OH284982 10.198 0.363 4.719 -1.1756 0.2955 0.2119 42803TIP3 H184983 10.286 0.398 4.707 -2.6783 3.7348 -3.0802 42803TIP3 H284984 10.199 0.278 4.676 0.4951 0.4024 0.0028 42804TIP3 OH284985 10.542 8.485 7.968 0.0431 0.2129 -0.4957 42804TIP3 H184986 10.482 8.437 8.025 0.3767 -0.5978 -0.8208 42804TIP3 H284987 10.484 8.528 7.904 -0.3696 1.4698 0.6580 42805TIP3 OH284988 1.537 6.733 1.963 0.0882 0.4818 -0.3197 42805TIP3 H184989 1.488 6.651 1.974 0.6851 -0.1785 -2.2646 42805TIP3 H284990 1.494 6.795 2.022 -0.6629 -1.0935 0.8548 42806TIP3 OH284991 0.125 11.815 4.651 -0.2760 -0.5973 0.2556 42806TIP3 H184992 0.167 11.897 4.676 -0.0508 -0.7091 0.2464 42806TIP3 H284993 0.102 11.774 4.734 1.2618 -1.3801 0.3322 42807TIP3 OH284994 5.938 3.302 1.785 0.3169 0.0214 -0.5348 42807TIP3 H184995 5.855 3.336 1.817 0.4350 -0.5438 0.3948 42807TIP3 H284996 5.986 3.276 1.863 -0.2174 -3.3549 -1.1617 42808TIP3 OH284997 9.947 4.887 12.951 0.1773 0.3008 -0.2405 42808TIP3 H184998 9.866 4.877 12.902 -0.7733 -1.0305 1.5137 42808TIP3 H284999 9.985 4.799 12.953 0.2766 0.3462 1.2046 42809TIP3 OH285000 9.673 8.678 3.029 -0.1619 0.1292 -0.3683 42809TIP3 H185001 9.747 8.691 2.970 0.7311 -1.0222 0.4478 42809TIP3 H285002 9.615 8.618 2.983 0.4006 -0.5548 -0.2014 42810TIP3 OH285003 6.951 0.829 10.820 -0.1769 0.2857 -0.6061 42810TIP3 H185004 7.038 0.788 10.823 0.4073 1.5184 1.2386 42810TIP3 H285005 6.947 0.882 10.900 -2.7797 -0.0091 -0.4577 42811TIP3 OH285006 2.055 1.106 2.727 0.1004 -0.2124 0.2229 42811TIP3 H185007 2.015 1.046 2.790 -1.1837 0.1278 -0.2385 42811TIP3 H285008 1.980 1.147 2.682 0.7467 3.4884 2.1125 42812TIP3 OH285009 6.272 0.242 2.316 -0.3157 0.3727 0.0900 42812TIP3 H185010 6.299 0.303 2.247 2.1345 -0.3020 0.3712 42812TIP3 H285011 6.297 0.285 2.397 -1.2592 0.2270 0.4756 42813TIP3 OH285012 9.377 8.929 11.048 -0.2352 0.0256 -0.1300 42813TIP3 H185013 9.338 8.946 10.962 -0.9172 0.4498 0.2529 42813TIP3 H285014 9.328 8.855 11.083 0.2948 -0.3947 -0.2549 42814TIP3 OH285015 4.565 0.914 3.722 -0.8786 0.2915 0.6027 42814TIP3 H185016 4.625 0.983 3.691 -0.9202 0.3164 0.5780 42814TIP3 H285017 4.561 0.852 3.649 -1.6684 0.7898 0.2026 42815TIP3 OH285018 7.700 3.423 12.014 -0.1754 0.4526 -0.3791 42815TIP3 H185019 7.693 3.362 11.941 -0.4442 -1.2254 0.9672 42815TIP3 H285020 7.779 3.396 12.060 -0.9323 0.3326 0.8995 42816TIP3 OH285021 4.130 9.511 11.563 0.2896 -0.4605 -0.1374 42816TIP3 H185022 4.186 9.482 11.491 0.5869 -1.5468 0.5018 42816TIP3 H285023 4.053 9.550 11.520 0.9813 -0.0453 -1.0214 42817TIP3 OH285024 5.813 3.922 11.872 0.1946 0.3359 0.0736 42817TIP3 H185025 5.799 4.017 11.869 2.4893 0.7016 -1.5123 42817TIP3 H285026 5.824 3.903 11.965 -0.4505 1.5848 0.4313 42818TIP3 OH285027 3.853 10.034 0.069 0.7177 0.2824 0.0840 42818TIP3 H185028 3.763 10.062 0.085 1.0892 0.3970 2.2518 42818TIP3 H285029 3.867 10.052 -0.024 -0.3403 3.6415 0.4273 42819TIP3 OH285030 7.834 5.762 2.549 -0.1046 -0.1800 -0.3305 42819TIP3 H185031 7.780 5.747 2.471 -1.1943 0.2736 0.3158 42819TIP3 H285032 7.775 5.747 2.623 0.3461 1.3352 0.3864 42820TIP3 OH285033 8.922 4.794 2.397 -0.5283 0.4567 -0.0234 42820TIP3 H185034 8.879 4.874 2.424 1.1069 1.7457 -1.0480 42820TIP3 H285035 8.956 4.756 2.478 -2.2014 0.2143 0.5978 42821TIP3 OH285036 11.012 9.496 8.569 0.4346 -0.0732 0.1623 42821TIP3 H185037 10.951 9.440 8.520 0.8207 -0.1039 -0.2907 42821TIP3 H285038 10.985 9.487 8.660 -1.8163 1.8428 -0.2433 42822TIP3 OH285039 10.159 5.673 0.191 -0.0241 -0.1135 0.4549 42822TIP3 H185040 10.140 5.767 0.191 -1.0296 -0.2549 -1.7141 42822TIP3 H285041 10.242 5.665 0.240 -0.3133 1.7717 1.3524 42823TIP3 OH285042 1.527 5.601 0.471 -0.2690 0.3799 0.3590 42823TIP3 H185043 1.611 5.646 0.474 -0.3715 0.7862 -1.6638 42823TIP3 H285044 1.468 5.662 0.427 -1.5105 -0.1153 1.2703 42824TIP3 OH285045 10.528 1.866 11.050 0.2661 0.3159 0.7122 42824TIP3 H185046 10.445 1.843 11.010 0.6070 -0.8832 0.6440 42824TIP3 H285047 10.575 1.914 10.982 0.8107 -1.6379 -0.3632 42825TIP3 OH285048 4.933 9.279 11.895 0.1485 0.4098 -0.1929 42825TIP3 H185049 4.891 9.202 11.858 1.3401 -1.2310 1.6609 42825TIP3 H285050 4.979 9.319 11.821 1.3477 -1.9532 -0.8383 42826TIP3 OH285051 7.651 3.618 12.569 -0.2222 0.2067 0.4718 42826TIP3 H185052 7.649 3.650 12.660 -1.8268 1.4566 0.0482 42826TIP3 H285053 7.662 3.697 12.516 1.9731 -0.6260 -0.4196 42827TIP3 OH285054 5.714 2.562 9.651 0.0498 -0.1474 0.3669 42827TIP3 H185055 5.767 2.636 9.681 0.0950 0.0065 -0.0942 42827TIP3 H285056 5.631 2.601 9.624 0.1353 -0.2403 -0.0380 42828TIP3 OH285057 0.636 8.652 10.604 -0.0311 0.8408 -0.2896 42828TIP3 H185058 0.611 8.736 10.644 -1.9438 -0.1406 0.6861 42828TIP3 H285059 0.722 8.633 10.642 -0.9908 0.8279 2.0525 42829TIP3 OH285060 4.544 5.418 10.030 -0.4717 0.0212 0.0359 42829TIP3 H185061 4.592 5.339 10.057 -0.0556 0.0888 -0.4808 42829TIP3 H285062 4.565 5.428 9.937 0.0769 1.1623 0.2665 42830TIP3 OH285063 3.462 8.474 4.600 0.2875 0.4998 0.3223 42830TIP3 H185064 3.383 8.450 4.648 0.2440 -0.3320 -0.1627 42830TIP3 H285065 3.527 8.409 4.626 1.1097 1.7293 1.4535 42831TIP3 OH285066 11.519 10.352 10.925 -0.6364 0.5294 -0.2039 42831TIP3 H185067 11.598 10.365 10.977 0.1195 -0.7705 -0.9502 42831TIP3 H285068 11.463 10.297 10.979 -0.9419 1.2428 0.2230 42832TIP3 OH285069 2.354 9.926 9.926 0.1528 -0.0619 -0.3709 42832TIP3 H185070 2.318 9.844 9.960 1.4607 -0.1996 0.7169 42832TIP3 H285071 2.406 9.900 9.850 -0.0825 -0.1383 -0.5074 42833TIP3 OH285072 4.485 0.484 3.936 -0.7330 0.3404 -0.1483 42833TIP3 H185073 4.524 0.424 3.872 -2.3233 -0.6401 -0.2309 42833TIP3 H285074 4.539 0.472 4.014 0.3033 0.4377 -0.8132 42834TIP3 OH285075 1.840 5.193 12.833 0.9384 0.5463 -0.1140 42834TIP3 H185076 1.868 5.277 12.870 -0.1100 0.9048 -0.0973 42834TIP3 H285077 1.912 5.167 12.776 0.9131 1.9125 -0.8191 42835TIP3 OH285078 3.712 6.558 12.540 0.7597 0.1010 -0.4064 42835TIP3 H185079 3.777 6.577 12.471 0.4752 -1.2349 -1.0847 42835TIP3 H285080 3.628 6.574 12.498 0.6232 0.9660 0.1936 42836TIP3 OH285081 8.032 0.659 12.079 -0.2199 -0.0004 -0.8344 42836TIP3 H185082 8.094 0.713 12.030 0.5841 -0.9730 -0.9298 42836TIP3 H285083 7.995 0.600 12.014 -1.8496 1.0496 -0.9237 42837TIP3 OH285084 1.309 0.590 2.942 -0.2540 0.3534 0.5495 42837TIP3 H185085 1.374 0.550 3.000 -0.2011 2.2082 1.8882 42837TIP3 H285086 1.348 0.675 2.918 -0.6778 0.0149 -1.5380 42838TIP3 OH285087 2.773 0.700 4.139 0.3194 -0.6633 -0.0291 42838TIP3 H185088 2.866 0.717 4.121 0.1377 -1.0371 -1.4807 42838TIP3 H285089 2.765 0.605 4.137 0.0901 -0.6823 1.2161 42839TIP3 OH285090 0.923 10.611 8.865 -0.1562 0.5872 0.1740 42839TIP3 H185091 0.991 10.670 8.832 0.4610 1.0358 2.0926 42839TIP3 H285092 0.967 10.527 8.874 -0.6889 0.1210 -1.3520 42840TIP3 OH285093 8.996 7.317 9.505 0.3273 0.3859 0.0044 42840TIP3 H185094 9.085 7.320 9.471 0.3895 -0.2274 0.1067 42840TIP3 H285095 8.995 7.382 9.576 0.6366 0.5232 -0.1161 42841TIP3 OH285096 4.797 0.288 11.145 -0.0835 0.3473 0.3444 42841TIP3 H185097 4.767 0.283 11.235 0.1656 2.1026 0.5567 42841TIP3 H285098 4.892 0.288 11.151 -0.0654 0.5634 0.0805 42842TIP3 OH285099 8.384 11.707 9.693 -0.0016 0.6662 -0.6528 42842TIP3 H185100 8.369 11.614 9.710 -0.3975 0.8489 0.0672 42842TIP3 H285101 8.425 11.710 9.607 1.5642 -0.2924 0.0281 42843TIP3 OH285102 10.454 10.834 9.759 -0.5077 -0.2192 0.2761 42843TIP3 H185103 10.413 10.826 9.673 2.5281 -2.3295 -1.1718 42843TIP3 H285104 10.432 10.752 9.804 -0.4720 0.0250 0.7552 42844TIP3 OH285105 7.543 5.669 1.619 0.2426 -0.5489 -1.7234 42844TIP3 H185106 7.518 5.607 1.688 0.7555 -0.5974 -1.5749 42844TIP3 H285107 7.460 5.702 1.586 -0.0337 -1.1567 -1.6590 42845TIP3 OH285108 2.669 2.632 12.509 0.2427 -0.1148 0.3050 42845TIP3 H185109 2.587 2.596 12.474 -0.2487 0.3222 0.9648 42845TIP3 H285110 2.656 2.726 12.507 0.9890 -0.0185 -0.1655 42846TIP3 OH285111 4.202 7.587 3.060 0.1840 -0.1680 -0.0958 42846TIP3 H185112 4.255 7.522 3.015 -0.0627 0.3201 -1.1326 42846TIP3 H285113 4.122 7.594 3.007 0.5403 1.5342 -0.4860 42847TIP3 OH285114 5.673 3.054 0.253 -0.0450 0.1858 -0.0274 42847TIP3 H185115 5.715 3.054 0.339 0.1655 1.8739 -0.0903 42847TIP3 H285116 5.617 3.132 0.253 0.2646 0.4570 -1.5383 42848TIP3 OH285117 6.359 0.360 9.573 -0.6440 0.1141 0.7558 42848TIP3 H185118 6.348 0.380 9.480 -1.7364 0.1155 0.8714 42848TIP3 H285119 6.271 0.371 9.610 0.3103 3.4063 2.4278 42849TIP3 OH285120 6.510 3.176 2.961 -0.0274 -0.5639 0.0409 42849TIP3 H185121 6.571 3.136 2.899 1.2889 0.5162 0.5891 42849TIP3 H285122 6.566 3.219 3.025 -1.3713 -0.7137 1.3682 42850TIP3 OH285123 11.406 9.060 3.638 0.0099 -0.7290 -0.3038 42850TIP3 H185124 11.441 8.974 3.660 0.6026 -0.4368 -0.0896 42850TIP3 H285125 11.482 9.118 3.639 -0.3661 -0.2271 -0.5689 42851TIP3 OH285126 9.984 9.111 3.120 0.0097 -0.3815 -0.1905 42851TIP3 H185127 9.970 9.038 3.181 -0.3403 -1.5604 -1.6220 42851TIP3 H285128 10.067 9.091 3.078 0.7631 0.9636 0.5786 42852TIP3 OH285129 9.983 10.115 9.475 0.2177 -0.1187 -0.6947 42852TIP3 H185130 9.932 10.176 9.528 1.0652 -0.3627 0.4396 42852TIP3 H285131 9.940 10.030 9.488 0.7167 -0.2679 0.0093 42853TIP3 OH285132 10.809 0.853 9.852 0.5861 -0.7475 -0.7048 42853TIP3 H185133 10.835 0.943 9.873 0.4959 -0.3034 -2.3069 42853TIP3 H285134 10.769 0.820 9.932 0.8550 0.5493 0.0026 42854TIP3 OH285135 7.317 10.830 3.862 0.3742 0.0381 0.2248 42854TIP3 H185136 7.291 10.801 3.775 1.7361 -1.1916 0.1925 42854TIP3 H285137 7.262 10.780 3.922 1.3759 -1.2519 0.1126 42855TIP3 OH285138 6.619 8.447 11.198 0.1192 -0.7380 0.6568 42855TIP3 H185139 6.583 8.504 11.130 -0.4171 -1.1220 0.6091 42855TIP3 H285140 6.686 8.396 11.153 0.0948 -0.6564 0.5268 42856TIP3 OH285141 8.890 5.817 9.777 0.1445 0.3598 0.1248 42856TIP3 H185142 8.826 5.873 9.733 -0.9973 -1.3731 -0.5026 42856TIP3 H285143 8.906 5.746 9.715 0.3225 -0.8759 1.5425 42857TIP3 OH285144 2.422 4.031 0.395 -0.5406 -0.3476 -0.0217 42857TIP3 H185145 2.438 4.038 0.301 -1.0590 -0.9416 -0.1606 42857TIP3 H285146 2.507 4.007 0.432 -0.5904 -1.2917 -0.4852 42858TIP3 OH285147 2.748 11.806 0.784 0.4492 0.2864 -0.3670 42858TIP3 H185148 2.709 11.880 0.830 -2.4240 -1.2229 -0.1557 42858TIP3 H285149 2.840 11.807 0.812 -0.6383 0.6472 3.9019 42859TIP3 OH285150 1.784 1.726 4.482 -0.2030 0.3793 0.1090 42859TIP3 H185151 1.721 1.723 4.410 0.4382 2.1960 -0.6042 42859TIP3 H285152 1.841 1.800 4.460 -0.0352 1.0632 2.5185 42860TIP3 OH285153 8.933 1.649 11.833 0.3406 0.0820 0.4779 42860TIP3 H185154 8.991 1.718 11.801 0.6616 -0.9441 -1.2214 42860TIP3 H285155 8.886 1.619 11.756 1.8686 -3.1804 0.6422 42861TIP3 OH285156 8.069 8.444 9.086 0.1329 0.6753 0.0992 42861TIP3 H185157 8.059 8.436 8.991 -0.2056 -1.1930 0.2481 42861TIP3 H285158 8.061 8.354 9.119 -0.1776 1.3275 1.9425 42862TIP3 OH285159 7.176 11.610 10.739 0.3366 0.1120 0.4248 42862TIP3 H185160 7.248 11.617 10.676 -0.3031 0.1502 -0.3210 42862TIP3 H285161 7.153 11.701 10.758 -1.2450 0.1664 -1.4028 42863TIP3 OH285162 8.741 5.743 11.018 -0.4435 0.6906 0.1039 42863TIP3 H185163 8.791 5.795 10.955 0.0945 -1.0871 -1.0051 42863TIP3 H285164 8.759 5.784 11.102 0.7072 1.7238 -0.6092 42864TIP3 OH285165 11.415 7.547 8.808 -0.2303 -0.3244 -0.0522 42864TIP3 H185166 11.389 7.637 8.827 -0.0367 0.3766 -2.6736 42864TIP3 H285167 11.506 7.554 8.779 -0.0932 -1.4284 0.0566 42865TIP3 OH285168 9.862 9.145 2.747 0.0593 0.3894 0.4283 42865TIP3 H185169 9.842 9.210 2.680 -1.7847 -1.7999 -1.3247 42865TIP3 H285170 9.944 9.105 2.718 -0.5001 -0.2439 -0.3084 42866TIP3 OH285171 9.903 7.361 12.598 0.3453 0.0858 -0.2943 42866TIP3 H185172 9.957 7.291 12.634 2.0147 1.5795 0.2616 42866TIP3 H285173 9.892 7.423 12.670 -0.2618 0.8824 -1.0438 42867TIP3 OH285174 1.430 11.053 4.033 -0.7925 -0.1700 0.0193 42867TIP3 H185175 1.443 11.087 3.945 0.0577 2.3044 1.0192 42867TIP3 H285176 1.389 11.125 4.081 2.2600 0.1062 2.5906 42868TIP3 OH285177 9.754 2.355 12.254 -0.9579 0.5691 0.3661 42868TIP3 H185178 9.789 2.434 12.294 -1.2390 1.8728 -1.8064 42868TIP3 H285179 9.781 2.361 12.162 -1.8110 -1.3855 -0.0616 42869TIP3 OH285180 7.054 9.382 2.782 -0.1632 -0.0431 0.5219 42869TIP3 H185181 6.969 9.391 2.738 -0.3629 -0.6633 0.7794 42869TIP3 H285182 7.085 9.472 2.791 -0.0691 0.0998 -0.9777 42870TIP3 OH285183 8.989 7.843 9.304 0.2974 -0.2805 0.5299 42870TIP3 H185184 8.998 7.751 9.279 -0.7804 0.0171 -1.0223 42870TIP3 H285185 8.950 7.840 9.392 0.8849 -1.2934 0.7720 42871TIP3 OH285186 7.090 11.393 9.437 0.3298 0.2031 0.2474 42871TIP3 H185187 7.033 11.469 9.431 -2.3322 -1.5200 1.5813 42871TIP3 H285188 7.129 11.399 9.524 -0.5473 -0.3358 0.6933 42872TIP3 OH285189 2.902 0.787 11.437 0.5409 -0.2953 0.1884 42872TIP3 H185190 2.817 0.744 11.425 0.5429 -0.2415 -0.0319 42872TIP3 H285191 2.961 0.740 11.378 0.6857 -0.3936 0.4122 42873TIP3 OH285192 2.583 8.899 9.234 0.4555 0.2870 0.4042 42873TIP3 H185193 2.515 8.888 9.167 -0.4271 2.6655 0.7807 42873TIP3 H285194 2.536 8.940 9.307 1.3323 -2.4391 2.6478 42874TIP3 OH285195 9.698 9.537 0.717 -0.4540 -0.4236 0.2920 42874TIP3 H185196 9.759 9.465 0.734 -0.4150 -0.2979 0.6914 42874TIP3 H285197 9.613 9.493 0.703 -0.1286 -0.6587 -1.1007 42875TIP3 OH285198 7.660 4.251 4.126 0.2343 0.4845 0.6167 42875TIP3 H185199 7.639 4.326 4.069 2.6225 -0.1675 -1.3040 42875TIP3 H285200 7.578 4.201 4.131 -0.5885 1.6308 -0.6045 42876TIP3 OH285201 10.140 2.858 0.270 -0.9748 0.0442 0.2613 42876TIP3 H185202 10.220 2.815 0.300 -1.0196 -0.4180 -0.2577 42876TIP3 H285203 10.094 2.790 0.219 -0.2400 1.1608 -2.0263 42877TIP3 OH285204 5.631 6.214 8.234 -0.2922 -0.0766 0.4749 42877TIP3 H185205 5.691 6.175 8.297 -0.0050 -0.2298 0.1119 42877TIP3 H285206 5.585 6.140 8.195 -1.9200 0.1066 1.9025 42878TIP3 OH285207 4.545 6.783 11.166 -0.0559 0.0929 -0.1240 42878TIP3 H185208 4.455 6.769 11.137 -0.0193 0.8330 -0.6185 42878TIP3 H285209 4.563 6.710 11.225 -1.5265 0.8141 1.2730 42879TIP3 OH285210 6.415 0.335 1.415 -1.2064 0.4644 -0.6292 42879TIP3 H185211 6.336 0.388 1.413 -3.4575 -2.6329 -1.5907 42879TIP3 H285212 6.388 0.253 1.458 1.6276 -0.5137 -0.5162 42880TIP3 OH285213 10.653 5.305 10.378 0.2624 0.3754 0.4499 42880TIP3 H185214 10.561 5.294 10.402 0.1919 -0.8488 -0.2947 42880TIP3 H285215 10.699 5.239 10.430 0.7585 1.0890 0.9399 42881TIP3 OH285216 0.973 7.107 8.867 -0.1937 -0.2681 0.3548 42881TIP3 H185217 0.908 7.051 8.826 0.2287 -1.0470 0.7343 42881TIP3 H285218 0.926 7.151 8.938 -0.6657 0.2937 -0.3004 42882TIP3 OH285219 3.730 9.428 11.830 0.4027 -0.5855 0.7121 42882TIP3 H185220 3.690 9.389 11.908 0.7324 1.8166 2.1802 42882TIP3 H285221 3.661 9.483 11.792 1.3952 1.4834 1.7378 42883TIP3 OH285222 5.906 0.124 5.046 0.1166 -0.0015 0.4648 42883TIP3 H185223 5.994 0.090 5.028 0.8562 1.8515 0.4172 42883TIP3 H285224 5.867 0.137 4.959 -0.1081 -0.5398 0.4803 42884TIP3 OH285225 7.627 6.902 4.882 -0.0357 -0.7127 -0.5458 42884TIP3 H185226 7.568 6.828 4.886 -1.8177 0.6725 0.5620 42884TIP3 H285227 7.589 6.961 4.817 0.2536 0.0894 -0.0121 42885TIP3 OH285228 10.262 10.062 2.313 -0.1695 -0.3214 0.5105 42885TIP3 H185229 10.255 9.982 2.365 1.2024 -1.3008 -0.7412 42885TIP3 H285230 10.291 10.129 2.375 0.1518 -1.1565 1.2743 42886TIP3 OH285231 8.314 6.578 3.755 -1.0573 -0.0476 0.0663 42886TIP3 H185232 8.253 6.570 3.827 0.0307 -1.2173 0.9014 42886TIP3 H285233 8.399 6.556 3.793 -0.3091 0.2756 -1.3473 42887TIP3 OH285234 9.003 3.874 5.075 0.1842 -0.0654 -0.4976 42887TIP3 H185235 8.938 3.851 5.142 0.4277 1.2887 0.2336 42887TIP3 H285236 8.951 3.890 4.996 -0.5829 2.2326 0.3757 42888TIP3 OH285237 11.351 -0.007 1.123 -0.5803 0.1185 -0.0552 42888TIP3 H185238 11.373 0.080 1.090 0.1215 -1.2536 -3.6590 42888TIP3 H285239 11.255 -0.009 1.125 -0.6243 0.6189 -1.1560 42889TIP3 OH285240 6.977 7.373 4.639 0.3074 -0.5745 0.4141 42889TIP3 H185241 6.887 7.393 4.667 -0.3892 -0.8153 -1.5027 42889TIP3 H285242 6.983 7.278 4.642 1.4210 -0.4866 3.0854 42890TIP3 OH285243 5.564 3.877 2.653 -0.3743 0.0868 -0.7335 42890TIP3 H185244 5.549 3.783 2.662 -1.6855 0.1058 -2.3274 42890TIP3 H285245 5.499 3.917 2.711 1.1656 0.0442 1.1173 42891TIP3 OH285246 5.547 2.514 11.516 -0.0508 0.5332 -0.6479 42891TIP3 H185247 5.506 2.471 11.441 -0.4540 0.4680 -0.3940 42891TIP3 H285248 5.484 2.503 11.587 0.2276 0.7930 -0.3586 42892TIP3 OH285249 3.833 2.812 8.590 -0.1863 -0.1414 -0.0487 42892TIP3 H185250 3.888 2.852 8.524 1.1611 0.9716 1.6504 42892TIP3 H285251 3.764 2.876 8.607 0.2049 0.1488 0.4936 42893TIP3 OH285252 6.155 8.904 3.288 -0.3182 -0.3127 -0.6914 42893TIP3 H185253 6.189 8.827 3.333 -0.1429 -1.4765 -2.6697 42893TIP3 H285254 6.206 8.908 3.207 0.0548 2.2410 -0.4028 42894TIP3 OH285255 3.076 1.809 1.215 -0.0651 -0.3195 0.1975 42894TIP3 H185256 3.131 1.883 1.242 0.5709 -1.1794 1.3182 42894TIP3 H285257 3.092 1.802 1.121 0.4915 0.4608 0.2181 42895TIP3 OH285258 9.628 1.301 3.372 -0.2955 -0.6006 0.4814 42895TIP3 H185259 9.571 1.372 3.344 1.2616 0.7046 0.5047 42895TIP3 H285260 9.568 1.234 3.405 -1.7818 1.0400 1.2833 42896TIP3 OH285261 8.651 3.093 1.796 -0.0810 0.4453 0.5319 42896TIP3 H185262 8.583 3.148 1.834 -1.6248 0.2263 -1.7027 42896TIP3 H285263 8.731 3.146 1.803 -0.9214 1.6887 1.1848 42897TIP3 OH285264 0.344 9.398 9.455 0.3921 -0.0697 0.7159 42897TIP3 H185265 0.432 9.366 9.439 1.0677 1.7122 0.5860 42897TIP3 H285266 0.287 9.325 9.435 1.7016 -0.5427 -1.5360 42898TIP3 OH285267 10.871 6.371 4.336 0.3901 -0.0498 -0.4260 42898TIP3 H185268 10.908 6.296 4.381 1.3459 0.1235 -0.9064 42898TIP3 H285269 10.847 6.338 4.249 1.8265 0.4328 -1.0321 42899TIP3 OH285270 6.321 3.852 2.763 -0.2587 0.5747 0.0247 42899TIP3 H185271 6.266 3.774 2.773 -0.3109 0.6244 0.1211 42899TIP3 H285272 6.368 3.837 2.680 0.4215 0.0195 0.4989 42900TIP3 OH285273 5.937 8.615 3.646 0.3073 0.0812 -0.0417 42900TIP3 H185274 5.903 8.703 3.630 -1.3679 -0.1059 2.0956 42900TIP3 H285275 5.958 8.614 3.739 0.7492 -1.6552 -0.1262 42901TIP3 OH285276 8.793 2.014 2.235 -0.4214 0.5171 -0.1491 42901TIP3 H185277 8.800 2.107 2.257 -2.2795 0.4405 0.9565 42901TIP3 H285278 8.809 1.969 2.317 2.3763 -0.3090 -1.0351 42902TIP3 OH285279 1.486 10.791 9.190 0.2078 0.1232 0.2627 42902TIP3 H185280 1.536 10.712 9.171 0.1944 0.1611 0.0648 42902TIP3 H285281 1.483 10.838 9.106 -1.0810 -0.4030 -0.0225 42903TIP3 OH285282 8.735 4.750 10.872 0.1687 -0.4071 0.2599 42903TIP3 H185283 8.726 4.706 10.787 0.3625 -1.4837 0.7700 42903TIP3 H285284 8.827 4.737 10.895 1.3339 3.6466 -1.3044 42904TIP3 OH285285 7.680 10.813 1.520 0.0338 -0.0365 -0.1340 42904TIP3 H185286 7.629 10.743 1.479 -0.2165 -0.8085 1.4098 42904TIP3 H285287 7.761 10.770 1.549 0.1217 0.4416 0.3479 42905TIP3 OH285288 8.631 3.149 9.732 -0.2559 -0.4511 0.2456 42905TIP3 H185289 8.614 3.089 9.805 1.0675 0.5006 1.3854 42905TIP3 H285290 8.549 3.198 9.722 -0.8662 -1.4237 0.2475 42906TIP3 OH285291 5.087 5.705 2.924 0.3695 -0.4267 -0.1296 42906TIP3 H185292 5.139 5.762 2.867 1.0215 -0.1973 0.6629 42906TIP3 H285293 5.036 5.651 2.865 -1.6166 2.1590 -0.9241 42907TIP3 OH285294 10.807 4.935 12.653 -0.3674 0.4242 0.5454 42907TIP3 H185295 10.901 4.939 12.633 -0.5803 2.6820 -0.3254 42907TIP3 H285296 10.798 4.989 12.732 -1.0454 1.0492 0.0507 42908TIP3 OH285297 0.325 8.467 8.790 -0.4856 -0.4664 -0.6680 42908TIP3 H185298 0.274 8.535 8.747 -0.4397 -0.8811 -1.3917 42908TIP3 H285299 0.346 8.405 8.721 0.4757 -0.6189 -0.2602 42909TIP3 OH285300 7.880 9.895 7.836 -0.1672 0.1737 -0.0511 42909TIP3 H185301 7.785 9.885 7.833 -0.0894 -0.4017 -1.6234 42909TIP3 H285302 7.913 9.805 7.840 0.3312 0.2315 -1.9479 42910TIP3 OH285303 2.798 1.846 1.066 0.5349 -0.1916 -0.5860 42910TIP3 H185304 2.772 1.930 1.029 0.7492 -0.2820 -0.9495 42910TIP3 H285305 2.869 1.816 1.009 -0.8062 -1.5322 -1.6437 42911TIP3 OH285306 3.000 7.711 4.950 -0.0942 0.0215 -0.4529 42911TIP3 H185307 2.968 7.801 4.952 1.4566 0.6912 -2.3797 42911TIP3 H285308 3.095 7.719 4.947 0.2298 -1.8193 2.0649 42912TIP3 OH285309 3.035 10.724 10.488 0.0712 -0.4636 -0.2614 42912TIP3 H185310 3.058 10.758 10.402 -0.1430 -0.4922 -0.3285 42912TIP3 H285311 3.119 10.694 10.524 0.7135 2.1594 0.7246 42913TIP3 OH285312 2.288 0.267 8.928 -0.3758 -0.5905 0.1839 42913TIP3 H185313 2.195 0.269 8.952 -0.9339 -1.3527 -1.7016 42913TIP3 H285314 2.311 0.359 8.915 -0.3074 -0.2291 2.4494 42914TIP3 OH285315 7.990 2.342 10.206 -0.2170 -0.1216 0.6014 42914TIP3 H185316 8.078 2.308 10.191 -0.4445 -0.7830 0.7019 42914TIP3 H285317 7.989 2.367 10.299 -0.0455 0.1578 0.5270 42915TIP3 OH285318 7.432 6.814 2.054 -0.1074 0.7036 -0.0322 42915TIP3 H185319 7.386 6.730 2.059 -0.3485 0.8703 0.5204 42915TIP3 H285320 7.525 6.790 2.057 -0.1614 0.4149 -0.4992 42916TIP3 OH285321 0.429 4.364 10.493 0.0440 -0.5448 0.4267 42916TIP3 H185322 0.511 4.413 10.490 -0.0905 -0.3534 -0.1600 42916TIP3 H285323 0.376 4.401 10.423 -1.3745 0.7467 2.0933 42917TIP3 OH285324 6.639 0.996 9.928 -0.2368 -0.3294 -0.5846 42917TIP3 H185325 6.662 1.089 9.934 -0.6709 -0.0349 -2.6632 42917TIP3 H285326 6.550 0.995 9.892 0.5824 -1.5210 -2.7747 42918TIP3 OH285327 0.074 8.886 12.492 -0.5741 0.0420 0.5418 42918TIP3 H185328 0.082 8.878 12.587 -2.4604 -0.8831 0.6775 42918TIP3 H285329 0.034 8.804 12.464 -1.0092 0.7136 -0.9166 42919TIP3 OH285330 3.345 6.136 3.297 0.0704 -0.3897 -0.6273 42919TIP3 H185331 3.334 6.099 3.210 0.0890 -0.0813 -0.7604 42919TIP3 H285332 3.436 6.165 3.300 0.0565 -0.3543 -0.5226 42920TIP3 OH285333 5.544 11.666 12.701 -0.4829 0.3845 0.1189 42920TIP3 H185334 5.572 11.729 12.768 -2.8335 2.9354 -1.0891 42920TIP3 H285335 5.565 11.709 12.618 -0.4299 -1.3368 -0.7937 42921TIP3 OH285336 10.623 7.113 9.888 -0.0733 0.2995 0.0951 42921TIP3 H185337 10.695 7.097 9.826 -0.2250 0.0278 -0.0117 42921TIP3 H285338 10.654 7.185 9.943 0.8481 -0.6809 0.9213 42922TIP3 OH285339 7.097 9.663 12.011 0.1487 -0.1220 -0.1562 42922TIP3 H185340 7.120 9.734 11.951 2.2430 0.1598 0.9010 42922TIP3 H285341 7.108 9.583 11.959 -2.5436 0.2391 -1.4518 42923TIP3 OH285342 3.896 2.357 11.615 -0.1442 -0.1494 -0.2926 42923TIP3 H185343 3.815 2.382 11.660 -0.5710 -0.2814 -0.9859 42923TIP3 H285344 3.871 2.342 11.524 0.3981 -1.5371 -0.2433 42924TIP3 OH285345 7.272 2.418 2.880 0.1748 -0.4397 0.1076 42924TIP3 H185346 7.310 2.399 2.795 1.0434 -2.3187 0.8473 42924TIP3 H285347 7.336 2.473 2.924 -0.0994 0.2131 -0.2975 42925TIP3 OH285348 3.876 11.754 12.766 -0.5071 0.2669 0.7958 42925TIP3 H185349 3.833 11.819 12.710 -0.7131 0.6055 1.3278 42925TIP3 H285350 3.843 11.774 12.854 0.0983 -0.0129 1.0893 42926TIP3 OH285351 10.907 10.761 2.254 -0.1651 -0.1748 -0.3711 42926TIP3 H185352 10.925 10.725 2.341 2.2686 -0.4389 -0.9233 42926TIP3 H285353 10.989 10.804 2.228 -1.3035 1.1852 -1.9428 42927TIP3 OH285354 5.092 6.394 2.940 0.8688 -0.1991 -1.2246 42927TIP3 H185355 5.037 6.388 2.862 0.6689 -0.1592 -1.0858 42927TIP3 H285356 5.031 6.407 3.013 1.0504 -0.2756 -1.0553 42928TIP3 OH285357 10.525 5.940 12.506 -0.0176 -0.3295 -0.2415 42928TIP3 H185358 10.476 5.962 12.586 -0.5070 0.9090 -0.8520 42928TIP3 H285359 10.586 5.872 12.533 0.4543 0.7020 1.4102 42929TIP3 OH285360 6.610 1.279 9.880 0.0825 -0.3344 -0.5646 42929TIP3 H185361 6.589 1.244 9.793 1.2496 -2.0126 -0.2356 42929TIP3 H285362 6.674 1.348 9.863 0.1371 -0.5029 -1.0729 42930TIP3 OH285363 9.436 0.976 9.422 0.5212 -0.3681 -0.2824 42930TIP3 H185364 9.452 0.882 9.421 -0.9784 -0.7106 -3.0204 42930TIP3 H285365 9.345 0.986 9.396 0.0760 1.8409 1.7636 42931TIP3 OH285366 2.714 2.400 1.837 -0.0185 0.1915 -0.2074 42931TIP3 H185367 2.794 2.440 1.801 0.5638 -1.2805 -0.6294 42931TIP3 H285368 2.673 2.358 1.762 0.0906 -1.1052 0.4422 42932TIP3 OH285369 4.476 11.035 3.405 0.5137 -0.2801 -0.3647 42932TIP3 H185370 4.478 11.011 3.497 1.0442 0.1216 -0.2665 42932TIP3 H285371 4.397 11.088 3.396 1.1103 0.7473 0.1479 42933TIP3 OH285372 2.764 9.894 12.607 -0.3457 -0.0522 -0.3346 42933TIP3 H185373 2.811 9.827 12.656 0.5613 0.2741 -0.7385 42933TIP3 H285374 2.812 9.975 12.623 -0.3605 0.1645 -1.2795 42934TIP3 OH285375 0.494 3.451 8.394 0.2698 -0.3959 0.4698 42934TIP3 H185376 0.462 3.496 8.316 -1.3905 0.7908 1.7337 42934TIP3 H285377 0.582 3.424 8.372 0.5012 1.4696 -1.2195 42935TIP3 OH285378 10.369 10.548 4.123 -0.1536 0.5624 -0.4604 42935TIP3 H185379 10.351 10.514 4.211 -0.7418 1.8693 -0.0400 42935TIP3 H285380 10.383 10.642 4.137 0.9768 0.5824 -1.6157 42936TIP3 OH285381 9.488 10.594 3.085 -0.4858 -0.0877 0.2960 42936TIP3 H185382 9.523 10.626 3.002 -2.4432 1.4909 -0.0112 42936TIP3 H285383 9.552 10.623 3.150 0.0824 0.4082 -0.4639 42937TIP3 OH285384 11.477 5.197 0.120 0.4788 0.0052 -0.0131 42937TIP3 H185385 11.444 5.122 0.169 0.1853 -0.2710 -0.6300 42937TIP3 H285386 11.553 5.164 0.073 -0.8653 -0.4800 -1.9410 42938TIP3 OH285387 8.311 5.029 2.399 0.2370 -0.5619 0.6166 42938TIP3 H185388 8.301 5.107 2.454 -0.8797 -0.1056 -0.1966 42938TIP3 H285389 8.254 5.045 2.324 -0.1775 -2.2587 0.5228 42939TIP3 OH285390 8.077 3.659 10.518 0.8129 -0.7439 0.5088 42939TIP3 H185391 8.161 3.687 10.554 0.8530 -1.7433 1.2306 42939TIP3 H285392 8.085 3.564 10.510 -0.2026 -0.8358 0.4700 42940TIP3 OH285393 7.590 2.483 1.530 -0.7138 -0.2824 0.0348 42940TIP3 H185394 7.582 2.504 1.623 1.1015 0.2701 0.1015 42940TIP3 H285395 7.557 2.561 1.485 0.6701 0.4504 0.2496 42941TIP3 OH285396 11.763 4.233 0.452 -0.0836 -0.1325 0.9850 42941TIP3 H185397 11.730 4.148 0.481 -0.8571 0.1125 0.8483 42941TIP3 H285398 11.760 4.287 0.531 -0.2816 -0.0324 0.9100 42942TIP3 OH285399 7.396 6.557 2.164 0.1060 -0.3119 0.4452 42942TIP3 H185400 7.357 6.561 2.251 0.3615 -3.1500 0.8059 42942TIP3 H285401 7.487 6.531 2.179 0.6202 0.7863 -0.6149 42943TIP3 OH285402 2.529 10.607 1.299 -0.3534 0.2823 -0.5127 42943TIP3 H185403 2.609 10.607 1.352 0.0874 -1.1076 -1.1158 42943TIP3 H285404 2.459 10.621 1.361 0.2343 -0.3172 0.3098 42944TIP3 OH285405 1.218 2.174 0.808 -0.1298 -0.0838 0.3339 42944TIP3 H185406 1.210 2.128 0.892 -1.4669 -0.3071 0.1101 42944TIP3 H285407 1.167 2.254 0.820 0.0378 0.0924 -0.1242 42945TIP3 OH285408 3.249 6.799 10.316 0.1843 0.4920 -0.2436 42945TIP3 H185409 3.286 6.722 10.360 1.0754 0.6257 -0.7545 42945TIP3 H285410 3.158 6.774 10.299 -0.2686 0.5024 1.8392 42946TIP3 OH285411 10.197 7.199 9.470 -0.2104 0.4483 0.2055 42946TIP3 H185412 10.276 7.249 9.490 -0.4196 0.9682 -0.2439 42946TIP3 H285413 10.181 7.147 9.548 -0.5069 1.7731 1.0575 42947TIP3 OH285414 9.494 9.094 1.208 0.2323 0.5198 -0.3200 42947TIP3 H185415 9.561 9.041 1.250 -0.7824 0.8207 1.8033 42947TIP3 H285416 9.415 9.039 1.211 -0.0248 0.8097 -1.3054 42948TIP3 OH285417 3.524 9.071 10.425 -0.0880 0.3084 -0.5661 42948TIP3 H185418 3.484 9.136 10.367 -0.4935 1.0883 0.5640 42948TIP3 H285419 3.594 9.119 10.470 -0.6267 0.0718 0.5426 42949TIP3 OH285420 0.675 2.096 0.720 -0.0712 0.4589 0.4759 42949TIP3 H185421 0.705 2.182 0.689 0.2652 -0.0021 -0.4942 42949TIP3 H285422 0.753 2.041 0.719 -0.8334 -0.7142 -1.9679 42950TIP3 OH285423 2.662 10.310 2.683 -0.0167 -0.2526 0.0943 42950TIP3 H185424 2.646 10.304 2.588 2.1538 -0.9118 -0.2718 42950TIP3 H285425 2.629 10.397 2.707 -0.8014 -0.1578 -1.2092 42951TIP3 OH285426 9.853 8.613 9.660 0.0139 -0.0191 0.3338 42951TIP3 H185427 9.906 8.663 9.723 0.1069 0.0380 0.2104 42951TIP3 H285428 9.864 8.522 9.688 0.6263 -0.0615 -0.0188 42952TIP3 OH285429 9.436 5.706 9.507 -0.3461 -0.2394 0.1847 42952TIP3 H185430 9.358 5.751 9.475 0.0977 -0.9289 -2.0114 42952TIP3 H285431 9.509 5.757 9.471 0.1781 -1.4999 -0.5718 42953TIP3 OH285432 3.766 3.630 9.038 0.5130 -0.0574 0.2290 42953TIP3 H185433 3.854 3.597 9.056 0.3807 -1.0627 -0.8517 42953TIP3 H285434 3.756 3.706 9.095 2.8903 1.3864 -1.1422 42954TIP3 OH285435 4.072 5.167 11.561 0.3463 0.0930 0.2707 42954TIP3 H185436 4.078 5.098 11.495 2.3002 1.2016 -0.8143 42954TIP3 H285437 3.989 5.151 11.605 0.1183 -2.1467 -0.8128 42955TIP3 OH285438 5.915 8.520 10.886 -0.0543 0.0892 0.3605 42955TIP3 H185439 5.996 8.558 10.920 0.5079 2.0583 -2.8146 42955TIP3 H285440 5.845 8.572 10.925 0.2094 -0.6667 1.9452 42956TIP3 OH285441 5.336 4.009 2.072 0.3544 -0.4328 0.4011 42956TIP3 H185442 5.258 4.044 2.113 -1.3024 -1.2399 -1.8491 42956TIP3 H285443 5.378 4.085 2.031 -0.2780 -0.2484 0.0842 42957TIP3 OH285444 0.888 1.772 0.377 0.0419 -0.0755 0.1283 42957TIP3 H185445 0.911 1.857 0.339 0.0307 -0.0608 0.1547 42957TIP3 H285446 0.792 1.774 0.384 -0.0203 -0.3723 -0.5441 42958TIP3 OH285447 5.362 5.609 11.240 0.2638 0.0920 0.0764 42958TIP3 H185448 5.296 5.672 11.211 0.9577 1.2935 1.0338 42958TIP3 H285449 5.313 5.543 11.289 -0.3944 0.2030 -0.4238 42959TIP3 OH285450 1.924 7.813 11.355 -0.4299 -0.0897 0.7685 42959TIP3 H185451 1.914 7.903 11.385 0.0131 0.0131 0.6217 42959TIP3 H285452 1.940 7.762 11.435 0.1005 0.0839 0.7781 42960TIP3 OH285453 2.113 9.803 0.683 0.2098 -0.3469 0.3099 42960TIP3 H185454 2.018 9.797 0.694 -0.0177 -0.1365 -1.3124 42960TIP3 H285455 2.145 9.716 0.706 -0.3927 -0.4691 0.7014 42961TIP3 OH285456 10.811 2.523 0.685 -0.2034 0.4643 -0.0599 42961TIP3 H185457 10.882 2.575 0.648 2.0656 -1.6466 1.0313 42961TIP3 H285458 10.806 2.446 0.629 -1.0090 0.1421 0.4275 42962TIP3 OH285459 9.270 1.336 0.766 -1.1808 0.3202 -0.7032 42962TIP3 H185460 9.333 1.338 0.837 -1.2977 0.6959 -0.6092 42962TIP3 H285461 9.315 1.376 0.692 -1.4316 0.9238 -0.5334 42963TIP3 OH285462 4.514 6.697 3.324 0.1589 -0.5756 0.1902 42963TIP3 H185463 4.488 6.741 3.243 0.5947 -1.5645 -0.5095 42963TIP3 H285464 4.606 6.676 3.312 0.3601 -0.3080 1.1573 42964TIP3 OH285465 0.914 6.258 1.555 0.1099 -0.8522 0.0940 42964TIP3 H185466 0.980 6.266 1.623 0.4442 0.0330 -0.3266 42964TIP3 H285467 0.832 6.245 1.603 0.4368 -0.9292 0.6409 42965TIP3 OH285468 0.870 3.210 2.634 -0.3105 -0.4268 0.1026 42965TIP3 H185469 0.802 3.213 2.566 -0.3340 -0.6593 0.1151 42965TIP3 H285470 0.840 3.271 2.701 -1.3580 -1.7691 0.8967 42966TIP3 OH285471 9.672 6.547 10.949 0.1403 0.6803 -0.2037 42966TIP3 H185472 9.698 6.592 11.030 -0.1629 1.1255 -0.3534 42966TIP3 H285473 9.594 6.594 10.920 0.5776 0.8878 -1.0679 42967TIP3 OH285474 5.054 3.811 9.485 -0.0389 -0.0926 -0.0809 42967TIP3 H185475 5.014 3.799 9.571 0.3698 -0.5275 0.0531 42967TIP3 H285476 5.148 3.807 9.501 0.0427 0.0172 -0.5191 42968TIP3 OH285477 4.891 0.517 10.463 0.1865 -0.0455 0.2015 42968TIP3 H185478 4.874 0.524 10.369 1.7826 -0.1439 -0.1241 42968TIP3 H285479 4.822 0.569 10.504 0.5901 1.6269 -1.1344 42969TIP3 OH285480 0.604 7.778 3.216 -0.1206 0.0153 0.1848 42969TIP3 H185481 0.654 7.728 3.151 1.2313 2.1051 -0.4803 42969TIP3 H285482 0.527 7.808 3.168 0.1919 0.4298 -0.0582 42970TIP3 OH285483 5.162 1.262 3.213 -0.1706 0.3796 0.7254 42970TIP3 H185484 5.161 1.222 3.127 -0.6000 4.9722 -1.7547 42970TIP3 H285485 5.093 1.328 3.210 1.9930 3.0640 3.2654 42971TIP3 OH285486 2.888 4.246 0.978 0.5243 -0.4289 -0.2290 42971TIP3 H185487 2.836 4.252 1.058 1.7817 1.4142 0.5096 42971TIP3 H285488 2.893 4.335 0.944 0.6075 -1.0538 -2.0150 42972TIP3 OH285489 4.601 11.005 12.734 0.6694 -0.5071 0.6153 42972TIP3 H185490 4.579 10.920 12.694 0.3027 0.2114 -0.7759 42972TIP3 H285491 4.670 11.041 12.678 -0.9921 1.2563 -0.4455 42973TIP3 OH285492 3.340 9.292 2.636 -0.0944 0.4456 0.0371 42973TIP3 H185493 3.341 9.280 2.731 -0.4395 0.4227 0.0400 42973TIP3 H285494 3.290 9.217 2.604 -1.5184 1.3915 -0.0199 42974TIP3 OH285495 7.498 4.450 12.841 -0.0644 -0.3238 -0.2371 42974TIP3 H185496 7.516 4.374 12.896 -0.9210 -1.1204 -1.0216 42974TIP3 H285497 7.455 4.512 12.899 0.5703 -0.4633 0.3958 42975TIP3 OH285498 7.900 5.379 1.541 0.0042 0.3999 0.0853 42975TIP3 H185499 7.920 5.431 1.618 2.1914 0.6542 -0.6034 42975TIP3 H285500 7.974 5.319 1.532 -1.4360 -1.4001 -0.3745 42976TIP3 OH285501 1.620 11.510 1.964 0.3976 -0.3521 0.0666 42976TIP3 H185502 1.573 11.536 1.885 1.7432 0.2439 -0.5528 42976TIP3 H285503 1.646 11.419 1.948 -0.2941 -0.5980 0.3030 42977TIP3 OH285504 0.233 2.983 0.308 0.2790 -0.0293 -0.5490 42977TIP3 H185505 0.143 2.976 0.341 -0.1338 -2.4035 -1.9505 42977TIP3 H285506 0.278 2.907 0.344 1.6913 0.9836 -0.0894 42978TIP3 OH285507 1.139 2.981 1.212 -0.0127 -0.4772 -0.3117 42978TIP3 H185508 1.108 2.895 1.185 -1.6490 -0.1222 0.3145 42978TIP3 H285509 1.065 3.039 1.197 0.4297 0.4768 1.0246 42979TIP3 OH285510 3.488 5.734 4.302 -0.1789 0.5303 0.1314 42979TIP3 H185511 3.420 5.680 4.261 -0.4033 0.9949 -0.1225 42979TIP3 H285512 3.516 5.683 4.378 -0.3908 0.0624 -0.0975 42980TIP3 OH285513 6.305 10.371 10.598 -0.2686 -0.0782 0.1191 42980TIP3 H185514 6.306 10.376 10.502 -1.0244 -0.7880 0.0647 42980TIP3 H285515 6.387 10.412 10.625 0.9201 -1.6791 -0.9118 42981TIP3 OH285516 7.849 3.734 9.994 -0.2181 -0.2581 -0.2907 42981TIP3 H185517 7.910 3.661 9.987 1.0266 0.7400 -0.2161 42981TIP3 H285518 7.887 3.790 10.061 -1.7266 -0.0610 0.4335 42982TIP3 OH285519 3.283 6.240 9.157 0.0706 -0.0724 -0.0957 42982TIP3 H185520 3.191 6.217 9.146 0.2853 0.1936 -4.2409 42982TIP3 H285521 3.284 6.336 9.154 0.4737 -0.0687 0.1264 42983TIP3 OH285522 0.362 3.605 4.218 -0.2926 -0.1632 0.5058 42983TIP3 H185523 0.281 3.556 4.208 -0.9438 1.1279 -0.8633 42983TIP3 H285524 0.366 3.626 4.312 -1.2397 -0.7300 0.6777 42984TIP3 OH285525 7.643 6.514 1.823 0.1582 -0.1101 -0.9855 42984TIP3 H185526 7.650 6.489 1.731 1.0168 2.9074 -1.8740 42984TIP3 H285527 7.731 6.503 1.857 -0.3919 -2.3063 -0.1220 42985TIP3 OH285528 0.582 5.075 2.188 0.4736 -0.0509 -0.4862 42985TIP3 H185529 0.671 5.081 2.223 0.4277 0.7497 -0.4991 42985TIP3 H285530 0.547 4.994 2.226 0.3657 0.8545 1.4802 42986TIP3 OH285531 11.878 10.335 10.771 0.1734 -0.7461 -0.3596 42986TIP3 H185532 11.903 10.271 10.837 -0.7396 -0.7969 -0.0372 42986TIP3 H285533 11.924 10.415 10.796 0.9280 -1.1424 -0.4758 42987TIP3 OH285534 9.414 6.902 3.997 -0.8488 -0.8363 0.2172 42987TIP3 H185535 9.398 6.842 3.925 0.2185 0.8405 -1.5255 42987TIP3 H285536 9.333 6.953 4.005 -0.8420 -0.7799 -0.0582 42988TIP3 OH285537 7.160 4.250 3.985 -0.1549 -0.6990 -0.3062 42988TIP3 H185538 7.168 4.303 3.906 1.6681 -0.7350 -0.1757 42988TIP3 H285539 7.086 4.192 3.967 1.7691 -2.5568 -3.1215 42989TIP3 OH285540 3.516 9.624 11.706 0.5396 0.1527 -0.0104 42989TIP3 H185541 3.475 9.605 11.790 -2.7966 1.8991 -1.0838 42989TIP3 H285542 3.584 9.688 11.727 0.5542 -0.2865 1.4357 42990TIP3 OH285543 11.955 3.338 12.903 0.5874 -0.3911 0.2197 42990TIP3 H185544 11.911 3.389 12.971 1.0008 1.5112 -0.8606 42990TIP3 H285545 11.884 3.304 12.849 0.2661 2.6774 -1.5270 42991TIP3 OH285546 10.014 4.390 11.216 0.0916 -0.2489 0.2025 42991TIP3 H185547 9.989 4.398 11.308 1.6838 -1.2066 0.7545 42991TIP3 H285548 10.034 4.297 11.204 1.2816 0.0912 -0.7151 42992TIP3 OH285549 7.744 1.601 11.235 -0.5267 0.1368 0.1259 42992TIP3 H185550 7.775 1.620 11.146 -0.0304 0.9536 0.4545 42992TIP3 H285551 7.653 1.576 11.224 -0.4282 0.0921 -0.6341 42993TIP3 OH285552 8.860 3.689 10.420 -0.8144 -0.9163 -0.0911 42993TIP3 H185553 8.939 3.677 10.471 1.7827 -1.5090 -3.8253 42993TIP3 H285554 8.821 3.602 10.415 0.3411 -1.4007 -1.1213 42994TIP3 OH285555 1.558 0.635 10.457 -0.2401 -0.0793 -0.3019 42994TIP3 H185556 1.591 0.559 10.505 0.2394 -0.1714 -0.7594 42994TIP3 H285557 1.633 0.695 10.452 -0.2335 -0.1336 -1.0396 42995TIP3 OH285558 5.153 2.910 8.932 -0.4316 -0.1085 0.0880 42995TIP3 H185559 5.162 2.885 9.024 -2.5619 1.4650 0.8112 42995TIP3 H285560 5.064 2.944 8.925 0.4053 1.9307 -2.0283 42996TIP3 OH285561 7.521 3.690 0.161 -0.0314 -0.7968 0.3074 42996TIP3 H185562 7.428 3.704 0.180 0.5276 -0.1918 2.9913 42996TIP3 H285563 7.567 3.741 0.227 2.2959 0.7782 -2.3216 42997TIP3 OH285564 6.338 4.367 9.284 -0.5279 -0.2393 0.0646 42997TIP3 H185565 6.322 4.277 9.313 -2.0731 0.3735 1.2608 42997TIP3 H285566 6.251 4.400 9.261 -0.0708 1.1180 0.2175 42998TIP3 OH285567 4.344 3.913 9.244 -0.1066 0.6522 -0.5862 42998TIP3 H185568 4.339 3.860 9.164 -0.9520 -1.6648 0.8810 42998TIP3 H285569 4.435 3.940 9.250 0.4984 -1.0962 -1.2133 42999TIP3 OH285570 2.845 9.505 9.416 -0.0060 -0.0492 -0.7118 42999TIP3 H185571 2.841 9.466 9.503 -1.2191 -1.3641 -1.3317 42999TIP3 H285572 2.799 9.589 9.425 0.0075 -0.1029 -0.0727 43000TIP3 OH285573 6.493 3.311 11.507 -0.5646 -0.3527 0.5087 43000TIP3 H185574 6.403 3.343 11.501 0.1631 1.7057 -0.1224 43000TIP3 H285575 6.506 3.290 11.599 -0.8725 1.9712 1.1257 43001TIP3 OH285576 6.609 9.247 9.582 0.2819 0.4009 0.1612 43001TIP3 H185577 6.653 9.332 9.591 0.5945 0.1576 1.0337 43001TIP3 H285578 6.610 9.210 9.670 0.6556 -0.7649 -0.3153 43002TIP3 OH285579 7.239 0.830 0.554 -0.0656 0.4271 0.2262 43002TIP3 H185580 7.333 0.840 0.565 -0.3083 1.5339 1.5635 43002TIP3 H285581 7.207 0.808 0.642 -1.1129 0.5575 -0.1101 43003TIP3 OH285582 0.334 10.632 12.734 0.4238 0.2418 0.3580 43003TIP3 H185583 0.304 10.631 12.825 -1.5199 -3.9023 -0.0746 43003TIP3 H285584 0.402 10.565 12.731 0.6202 0.4708 -1.1918 43004TIP3 OH285585 10.872 11.599 1.829 0.4529 0.6532 -0.1154 43004TIP3 H185586 10.910 11.526 1.779 2.0188 0.6179 1.0488 43004TIP3 H285587 10.940 11.667 1.827 -0.3034 1.4263 0.2419 43005TIP3 OH285588 11.441 8.079 12.000 -0.0426 0.0563 0.2478 43005TIP3 H185589 11.412 8.110 12.086 0.4530 1.1797 0.0315 43005TIP3 H285590 11.456 7.986 12.012 2.5026 0.5933 2.1304 43006TIP3 OH285591 9.683 3.934 0.027 -0.7309 -0.3189 -0.2985 43006TIP3 H185592 9.704 3.859 0.082 -0.3648 -0.9187 -1.2186 43006TIP3 H285593 9.744 3.927 -0.047 -1.0220 0.6112 -0.6426 43007TIP3 OH285594 6.746 9.046 10.609 -0.5966 0.6935 0.0035 43007TIP3 H185595 6.761 8.954 10.631 0.6099 1.2687 1.7704 43007TIP3 H285596 6.680 9.075 10.672 -0.3186 1.2543 0.0390 43008TIP3 OH285597 10.942 7.691 0.764 -0.2496 0.3918 -0.1244 43008TIP3 H185598 10.950 7.768 0.707 -1.2567 -0.2118 -1.1304 43008TIP3 H285599 11.026 7.646 0.756 -0.3308 0.3831 -1.0537 43009TIP3 OH285600 1.062 10.769 11.368 -0.1041 0.0287 -0.0202 43009TIP3 H185601 1.132 10.811 11.417 1.9067 -2.1369 -0.8694 43009TIP3 H285602 1.091 10.771 11.277 0.3928 -3.4156 -0.0858 43010TIP3 OH285603 2.143 0.807 12.707 -0.1804 -0.1799 -0.0688 43010TIP3 H185604 2.104 0.857 12.779 -3.7710 -2.4732 -0.1615 43010TIP3 H285605 2.179 0.729 12.749 -1.1635 -0.9291 -0.5857 43011TIP3 OH285606 3.259 7.597 10.236 0.1305 0.3105 -0.0598 43011TIP3 H185607 3.169 7.624 10.254 -0.0855 0.6483 -1.5427 43011TIP3 H285608 3.299 7.590 10.323 -0.7960 1.9734 0.5537 43012TIP3 OH285609 8.719 10.454 2.322 0.3867 0.0212 0.0963 43012TIP3 H185610 8.689 10.536 2.362 -0.1961 -0.7917 1.4105 43012TIP3 H285611 8.719 10.391 2.394 1.3115 -1.0257 -0.7762 43013TIP3 OH285612 4.227 7.461 2.228 1.0269 0.4373 -0.3312 43013TIP3 H185613 4.166 7.412 2.173 0.3931 -0.2587 0.9545 43013TIP3 H285614 4.231 7.548 2.188 -0.8988 0.5421 -0.3995 43014TIP3 OH285615 2.317 7.558 12.094 0.2812 0.8740 0.5543 43014TIP3 H185616 2.234 7.602 12.111 0.3329 1.0145 0.4456 43014TIP3 H285617 2.327 7.561 11.999 -0.4824 -0.7819 0.3860 43015TIP3 OH285618 3.608 6.310 12.810 -0.0880 0.1027 -0.2308 43015TIP3 H185619 3.554 6.311 12.889 1.0210 -1.8997 0.6352 43015TIP3 H285620 3.644 6.398 12.804 -1.6953 0.8299 0.4190 43016TIP3 OH285621 3.976 7.607 2.900 0.3372 -0.5649 0.1918 43016TIP3 H185622 3.943 7.696 2.916 -1.2562 -1.1397 0.3129 43016TIP3 H285623 3.897 7.557 2.879 1.2182 -1.9575 0.1496 43017TIP3 OH285624 3.990 6.677 3.786 -0.1157 -0.0778 -0.6663 43017TIP3 H185625 3.966 6.697 3.696 0.3126 -1.7129 -1.1783 43017TIP3 H285626 3.911 6.639 3.825 0.1465 -0.8448 -0.8553 43018TIP3 OH285627 8.888 2.287 11.962 -0.0966 0.6932 0.3278 43018TIP3 H185628 8.885 2.193 11.980 1.5661 0.4090 -0.6302 43018TIP3 H285629 8.845 2.328 12.037 -2.4909 -0.8955 -0.0871 43019TIP3 OH285630 2.897 9.576 10.692 0.2401 -0.2746 0.2639 43019TIP3 H185631 2.879 9.490 10.653 -0.2275 0.0846 -0.3260 43019TIP3 H285632 2.969 9.560 10.753 -1.5030 -1.5893 2.0802 43020TIP3 OH285633 4.486 0.023 3.430 0.0327 -0.1257 0.1593 43020TIP3 H185634 4.475 0.106 3.384 -0.5708 1.0537 2.2941 43020TIP3 H285635 4.580 0.016 3.445 0.2406 -0.5443 -1.2232 43021TIP3 OH285636 4.313 6.528 2.126 -0.1157 0.5473 -0.1040 43021TIP3 H185637 4.309 6.572 2.042 0.1817 -0.1627 -0.4989 43021TIP3 H285638 4.222 6.504 2.145 -0.0599 -0.2012 -0.7259 43022TIP3 OH285639 11.483 7.227 9.642 -0.1892 -0.1363 -0.1285 43022TIP3 H185640 11.420 7.298 9.635 -0.1432 0.0773 1.3087 43022TIP3 H285641 11.436 7.149 9.612 -1.9369 -0.4133 2.9100 43023TIP3 OH285642 5.267 4.480 10.418 0.3266 0.3838 0.3887 43023TIP3 H185643 5.264 4.415 10.348 -0.4025 -0.9933 1.6317 43023TIP3 H285644 5.359 4.504 10.425 0.7284 -1.0178 0.3017 43024TIP3 OH285645 0.707 1.887 2.339 0.2063 0.3498 0.1678 43024TIP3 H185646 0.784 1.831 2.333 -0.7126 -1.1801 1.6284 43024TIP3 H285647 0.668 1.882 2.252 0.2212 -1.2601 0.2089 43025TIP3 OH285648 4.403 2.385 11.804 0.1476 -0.1329 0.5184 43025TIP3 H185649 4.389 2.401 11.710 -0.7710 -2.1307 0.2663 43025TIP3 H285650 4.315 2.369 11.838 0.1604 2.8219 2.2539 43026TIP3 OH285651 11.676 8.724 1.312 0.2479 0.2490 0.6218 43026TIP3 H185652 11.605 8.788 1.314 -0.1525 -0.2045 1.8754 43026TIP3 H285653 11.755 8.776 1.324 -0.0446 0.5729 1.2238 43027TIP3 OH285654 4.427 0.775 2.934 0.0052 -0.5825 -0.0835 43027TIP3 H185655 4.398 0.829 3.008 2.1694 1.2638 -0.4730 43027TIP3 H285656 4.376 0.694 2.942 0.2863 -0.5618 3.5536 43028TIP3 OH285657 7.325 7.512 12.885 0.3582 -0.0143 -0.6358 43028TIP3 H185658 7.361 7.459 12.815 0.4603 -1.3321 0.3815 43028TIP3 H285659 7.245 7.467 12.911 0.3338 0.4374 0.1166 43029TIP3 OH285660 9.794 3.310 0.825 0.4996 0.3574 -0.2451 43029TIP3 H185661 9.753 3.392 0.798 -1.1934 -0.4612 -0.2956 43029TIP3 H285662 9.801 3.259 0.744 -0.7125 -0.4629 0.1333 43030TIP3 OH285663 4.503 7.705 1.327 -0.1600 0.0648 -0.0854 43030TIP3 H185664 4.426 7.753 1.356 -0.4192 -1.0839 1.1592 43030TIP3 H285665 4.493 7.617 1.362 0.7574 -0.6765 -1.5752 43031TIP3 OH285666 1.020 4.641 10.915 -0.6230 0.3075 0.0482 43031TIP3 H185667 1.094 4.694 10.944 -0.1843 0.0890 -0.6534 43031TIP3 H285668 1.020 4.566 10.975 0.1204 -0.0147 -0.3395 43032TIP3 OH285669 2.898 4.947 0.341 -0.6806 -0.3264 0.1255 43032TIP3 H185670 2.916 4.870 0.286 -1.1303 -1.0751 0.9868 43032TIP3 H285671 2.984 4.985 0.358 -0.3441 -1.2131 0.4718 43033TIP3 OH285672 10.741 7.068 8.354 0.1737 0.6712 -0.0147 43033TIP3 H185673 10.828 7.072 8.314 0.6452 0.7133 1.0015 43033TIP3 H285674 10.755 7.092 8.445 -0.7020 -0.5454 0.4705 43034TIP3 OH285675 10.235 9.475 10.934 -0.1627 -0.1262 0.7027 43034TIP3 H185676 10.215 9.409 10.868 0.1074 0.2446 0.2402 43034TIP3 H285677 10.322 9.507 10.910 -0.4930 0.7464 0.6135 43035TIP3 OH285678 7.871 4.518 1.087 0.1891 0.7505 0.1725 43035TIP3 H185679 7.932 4.585 1.057 0.6513 -0.1240 -0.8970 43035TIP3 H285680 7.840 4.475 1.007 1.0081 -1.2634 0.8653 43036TIP3 OH285681 2.628 2.102 12.890 0.2012 -0.6165 -0.0729 43036TIP3 H185682 2.609 2.194 12.913 1.7416 0.1231 -1.5485 43036TIP3 H285683 2.705 2.107 12.834 0.2185 -2.8353 -0.3224 43037TIP3 OH285684 5.451 6.131 0.088 1.2095 0.6671 -0.3820 43037TIP3 H185685 5.462 6.197 0.156 -0.2880 0.3976 0.1696 43037TIP3 H285686 5.403 6.060 0.130 -1.5547 1.3307 -2.1088 43038TIP3 OH285687 3.562 7.287 11.476 -0.6013 -0.8261 0.6119 43038TIP3 H185688 3.578 7.355 11.410 -3.3332 -0.8363 -0.1924 43038TIP3 H285689 3.577 7.331 11.560 1.7465 -0.4825 0.0936 43039TIP3 OH285690 9.845 8.741 2.757 -0.4017 -0.6650 0.4435 43039TIP3 H185691 9.918 8.697 2.800 1.7653 0.8070 -1.5235 43039TIP3 H285692 9.847 8.830 2.793 -1.9091 -0.8597 1.0891 43040TIP3 OH285693 10.562 6.395 10.088 -0.0527 0.3072 -0.4565 43040TIP3 H185694 10.603 6.336 10.025 -0.5852 -0.9428 0.3083 43040TIP3 H285695 10.533 6.470 10.036 -0.0506 -0.4644 -1.6159 43041TIP3 OH285696 9.136 4.611 3.548 -0.4420 -0.0478 0.2563 43041TIP3 H185697 9.225 4.606 3.513 -0.9224 -1.1690 -0.8828 43041TIP3 H285698 9.080 4.579 3.477 -1.5126 -1.9389 1.8526 43042TIP3 OH285699 3.313 4.492 3.896 -0.1003 -0.1377 -0.0909 43042TIP3 H185700 3.358 4.532 3.969 0.6249 1.6687 -1.4621 43042TIP3 H285701 3.297 4.564 3.835 -2.7354 -1.1500 -0.7197 43043TIP3 OH285702 4.194 0.282 10.685 0.0207 0.1628 -0.1888 43043TIP3 H185703 4.267 0.337 10.656 0.4993 0.3958 1.3589 43043TIP3 H285704 4.126 0.345 10.712 -0.8689 -0.0501 -1.8100 43044TIP3 OH285705 4.209 8.389 12.882 -0.1624 0.5609 -0.8109 43044TIP3 H185706 4.239 8.480 12.884 2.1362 -0.1329 -1.0664 43044TIP3 H285707 4.204 8.367 12.789 1.1638 -0.1190 -0.7382 43045TIP3 OH285708 2.757 8.899 0.722 0.5125 0.3546 -0.2229 43045TIP3 H185709 2.771 8.818 0.771 0.0102 0.3041 -0.1505 43045TIP3 H285710 2.685 8.942 0.769 1.1287 1.0996 0.0627 43046TIP3 OH285711 0.542 5.129 9.664 -0.1875 0.0214 -0.3079 43046TIP3 H185712 0.540 5.154 9.571 -0.8157 0.0718 -0.2863 43046TIP3 H285713 0.473 5.064 9.672 0.1981 -0.3454 0.0274 43047TIP3 OH285714 7.366 3.051 0.578 -0.1027 0.3558 -0.0278 43047TIP3 H185715 7.335 2.960 0.581 1.8717 -0.3510 0.9128 43047TIP3 H285716 7.346 3.085 0.666 -0.1646 0.6009 -0.1364 43048TIP3 OH285717 9.712 7.406 11.904 -0.1095 0.5974 0.4052 43048TIP3 H185718 9.776 7.476 11.892 -0.3828 0.6296 -1.1689 43048TIP3 H285719 9.627 7.450 11.902 -0.2985 0.2301 -0.9179 43049TIP3 OH285720 9.217 3.746 5.185 -0.4851 -0.4832 0.9129 43049TIP3 H185721 9.245 3.825 5.230 -0.3291 -0.9288 1.6222 43049TIP3 H285722 9.147 3.774 5.127 0.5189 0.4196 0.0984 43050TIP3 OH285723 0.271 1.431 2.093 0.1486 -0.1342 -0.3172 43050TIP3 H185724 0.258 1.337 2.109 0.4654 -0.1128 0.1071 43050TIP3 H285725 0.238 1.473 2.172 1.0073 0.0348 -0.0338 43051TIP3 OH285726 3.085 4.740 11.232 -0.0737 -0.4163 0.2464 43051TIP3 H185727 3.020 4.759 11.165 -0.3671 0.2396 0.7109 43051TIP3 H285728 3.166 4.776 11.198 -0.3212 0.3604 0.4523 43052TIP3 OH285729 4.209 5.576 9.257 0.1242 -0.6268 -0.2189 43052TIP3 H185730 4.175 5.588 9.345 -0.1733 -1.9050 -0.1445 43052TIP3 H285731 4.148 5.624 9.201 -0.0577 -0.3567 0.2093 43053TIP3 OH285732 4.988 4.482 0.378 -0.2287 -0.4598 -0.6268 43053TIP3 H185733 4.921 4.535 0.420 0.1180 -0.2871 -0.2833 43053TIP3 H285734 5.060 4.481 0.441 1.0423 1.3455 -1.9351 43054TIP3 OH285735 8.468 6.908 11.471 0.1861 0.0495 -0.1762 43054TIP3 H185736 8.540 6.896 11.532 -0.4417 -0.5710 0.4505 43054TIP3 H285737 8.427 6.990 11.497 0.3515 0.1471 -0.2206 43055TIP3 OH285738 6.644 6.659 4.607 -0.0339 0.3368 0.1573 43055TIP3 H185739 6.555 6.677 4.577 -0.6622 0.7143 2.0801 43055TIP3 H285740 6.692 6.740 4.591 -0.3616 0.5458 0.2203 43056TIP3 OH285741 4.489 11.631 8.621 0.1817 -0.3063 0.1531 43056TIP3 H185742 4.491 11.685 8.699 -1.2679 -0.1076 0.0896 43056TIP3 H285743 4.538 11.681 8.555 0.6085 -0.0449 0.6683 43057TIP3 OH285744 6.893 1.857 11.083 0.2048 0.2012 0.2799 43057TIP3 H185745 6.961 1.907 11.129 -0.1449 1.8624 -0.9239 43057TIP3 H285746 6.814 1.868 11.136 0.1295 0.9665 0.0220 43058TIP3 OH285747 5.976 2.083 0.573 -0.5963 -0.1070 0.4869 43058TIP3 H185748 5.936 2.169 0.563 -0.4655 -0.0843 0.1637 43058TIP3 H285749 5.981 2.048 0.485 -2.4176 -1.2632 0.7943 43059TIP3 OH285750 4.030 9.012 2.205 0.6651 0.1963 -0.7925 43059TIP3 H185751 4.011 9.098 2.241 -1.3406 -0.4396 -0.1723 43059TIP3 H285752 4.017 8.952 2.279 -0.1989 -0.8254 -1.7386 43060TIP3 OH285753 3.022 10.413 2.942 -0.2068 -0.1380 0.2981 43060TIP3 H185754 3.103 10.403 2.892 0.5622 0.0319 1.4741 43060TIP3 H285755 2.952 10.400 2.878 0.7485 -0.1437 -0.7635 43061TIP3 OH285756 5.384 0.788 4.656 0.2990 0.0113 -0.3687 43061TIP3 H185757 5.392 0.700 4.619 2.1498 0.2702 -0.6845 43061TIP3 H285758 5.300 0.820 4.623 -0.1758 -1.4458 -0.6492 43062TIP3 OH285759 10.851 1.205 8.128 -0.4452 0.0772 0.6638 43062TIP3 H185760 10.809 1.129 8.086 -0.8275 -0.1804 1.4875 43062TIP3 H285761 10.789 1.277 8.113 -0.1259 0.2130 -0.0380 43063TIP3 OH285762 6.706 6.669 3.401 -0.3578 0.4161 -0.3874 43063TIP3 H185763 6.775 6.697 3.461 -0.0894 3.0795 -1.8240 43063TIP3 H285764 6.750 6.605 3.344 0.2418 0.2456 0.2464 43064TIP3 OH285765 10.184 8.939 2.797 0.5927 -0.4597 -0.0067 43064TIP3 H185766 10.195 8.857 2.845 -2.4312 -0.1622 1.4261 43064TIP3 H285767 10.167 8.912 2.707 0.7313 -1.3470 0.2244 43065TIP3 OH285768 4.513 9.495 11.576 -0.6506 -0.0700 0.0290 43065TIP3 H185769 4.536 9.586 11.595 0.3432 -0.0469 -1.2030 43065TIP3 H285770 4.469 9.465 11.656 -2.9922 2.1080 -0.2946 43066TIP3 OH285771 6.552 2.576 0.069 -0.3560 0.6801 -0.2886 43066TIP3 H185772 6.535 2.669 0.087 -0.1760 0.7489 -0.4765 43066TIP3 H285773 6.643 2.573 0.039 0.0177 0.3001 0.8336 43067TIP3 OH285774 4.295 10.934 11.216 0.6510 0.1678 -0.3746 43067TIP3 H185775 4.226 10.870 11.230 1.5096 -1.0075 -1.3563 43067TIP3 H285776 4.266 11.011 11.265 -1.1452 -0.4213 -0.4512 43068TIP3 OH285777 8.204 4.716 0.359 -0.0945 -0.1100 -0.0425 43068TIP3 H185778 8.247 4.797 0.386 -3.0819 1.7087 -0.3300 43068TIP3 H285779 8.156 4.687 0.437 0.6374 -1.4367 -0.0561 43069TIP3 OH285780 3.419 0.859 2.446 0.4309 -0.2371 -0.0303 43069TIP3 H185781 3.388 0.770 2.428 1.3024 -0.2279 -1.7659 43069TIP3 H285782 3.510 0.849 2.472 0.7698 0.1860 -1.0054 43070TIP3 OH285783 10.584 3.289 2.392 0.0266 -0.2150 0.0848 43070TIP3 H185784 10.543 3.349 2.330 0.0910 0.0702 0.3151 43070TIP3 H285785 10.514 3.230 2.419 0.0282 -0.4205 -0.3540 43071TIP3 OH285786 0.874 5.135 7.892 0.2381 0.7712 0.3214 43071TIP3 H185787 0.795 5.188 7.894 0.9082 1.7605 1.2958 43071TIP3 H285788 0.944 5.194 7.920 0.9908 -0.6508 1.6040 43072TIP3 OH285789 0.282 10.313 10.518 0.0224 0.6254 0.2139 43072TIP3 H185790 0.353 10.272 10.469 -0.1727 -0.2639 0.6590 43072TIP3 H285791 0.301 10.407 10.513 0.6279 0.4710 -0.5834 43073TIP3 OH285792 7.699 11.009 9.076 0.3982 0.0543 0.0106 43073TIP3 H185793 7.731 10.937 9.131 0.7447 -0.2106 -0.5328 43073TIP3 H285794 7.675 11.078 9.138 0.4165 -0.3876 0.5148 43074TIP3 OH285795 10.352 6.485 9.443 0.5078 -0.2029 -0.6426 43074TIP3 H185796 10.409 6.561 9.436 0.6730 -0.1897 0.6362 43074TIP3 H285797 10.411 6.413 9.464 0.2739 -0.5618 -1.1885 43075TIP3 OH285798 1.665 1.573 0.264 0.1349 0.1676 -0.6410 43075TIP3 H185799 1.583 1.530 0.286 -0.9720 1.6346 -1.7185 43075TIP3 H285800 1.709 1.587 0.348 -0.2048 -1.5380 -0.1341 43076TIP3 OH285801 1.281 1.935 12.084 0.1946 0.3353 -0.1164 43076TIP3 H185802 1.300 1.843 12.064 -0.1762 0.2856 -0.2482 43076TIP3 H285803 1.223 1.931 12.160 0.2426 0.4636 -0.0726 43077TIP3 OH285804 4.883 3.580 12.882 0.4799 -0.3733 0.1811 43077TIP3 H185805 4.969 3.542 12.862 0.1155 -2.0743 1.6037 43077TIP3 H285806 4.821 3.520 12.841 -0.0739 0.2430 0.1107 43078TIP3 OH285807 0.220 0.514 12.184 -0.1256 0.2925 0.5215 43078TIP3 H185808 0.288 0.484 12.124 0.7011 -1.1622 2.1261 43078TIP3 H285809 0.236 0.608 12.192 -0.5405 0.6315 -1.8160 43079TIP3 OH285810 10.846 11.708 9.066 0.9336 0.4508 -0.1294 43079TIP3 H185811 10.901 11.776 9.103 -1.1685 2.4777 -0.5428 43079TIP3 H285812 10.896 11.674 8.992 2.2736 1.0765 0.4652 43080TIP3 OH285813 8.225 9.691 12.893 0.6697 0.3047 0.5125 43080TIP3 H185814 8.197 9.762 12.834 -0.5893 -0.0503 0.6516 43080TIP3 H285815 8.284 9.733 12.955 0.9800 0.9548 -0.2051 43081TIP3 OH285816 10.677 10.537 8.117 -0.0853 0.3138 0.1850 43081TIP3 H185817 10.625 10.608 8.155 -0.4984 1.1733 -1.8713 43081TIP3 H285818 10.768 10.561 8.138 -0.2308 1.3735 -0.3315 43082TIP3 OH285819 8.925 2.648 9.214 -0.2477 -0.9060 -0.1651 43082TIP3 H185820 8.909 2.725 9.159 -1.5055 -0.6192 0.5557 43082TIP3 H285821 8.922 2.682 9.303 2.6548 -1.1849 0.1544 43083TIP3 OH285822 1.274 0.825 1.720 -0.3345 0.4881 0.0868 43083TIP3 H185823 1.308 0.839 1.809 -0.3463 -0.1046 0.1944 43083TIP3 H285824 1.290 0.907 1.674 1.1060 0.2899 0.1789 43084TIP3 OH285825 6.290 5.055 1.318 0.5423 0.8516 -0.7396 43084TIP3 H185826 6.330 5.138 1.346 -0.0005 0.1691 2.3550 43084TIP3 H285827 6.196 5.073 1.316 0.5141 0.6667 -1.5179 43085TIP3 OH285828 1.665 10.390 10.985 0.1406 0.0263 0.0576 43085TIP3 H185829 1.598 10.349 11.039 -2.2799 0.9564 -2.0556 43085TIP3 H285830 1.678 10.476 11.024 0.9433 -0.5351 1.0834 43086TIP3 OH285831 3.251 11.574 11.640 0.1262 -0.7459 -0.0029 43086TIP3 H185832 3.294 11.561 11.556 -1.9001 -2.5060 -0.8643 43086TIP3 H285833 3.158 11.581 11.618 -0.2761 1.1415 1.9200 43087TIP3 OH285834 3.856 10.885 0.409 0.4769 -0.6389 0.3380 43087TIP3 H185835 3.841 10.843 0.325 0.7360 0.0257 -0.0470 43087TIP3 H285836 3.950 10.874 0.425 0.5003 -0.4177 0.3514 43088TIP3 OH285837 2.280 4.091 12.741 -0.0340 -0.5406 -0.7300 43088TIP3 H185838 2.235 4.085 12.826 0.6149 -0.3438 -0.3693 43088TIP3 H285839 2.209 4.083 12.677 -0.5801 -0.3060 -0.1736 43089TIP3 OH285840 0.507 9.127 11.587 -0.0888 0.5679 0.2328 43089TIP3 H185841 0.503 9.189 11.514 -0.6070 0.2299 -0.0405 43089TIP3 H285842 0.563 9.169 11.652 1.4086 0.3628 -0.8575 43090TIP3 OH285843 7.456 11.810 4.018 0.3009 0.2875 0.4600 43090TIP3 H185844 7.534 11.774 3.976 2.5964 3.1849 1.8895 43090TIP3 H285845 7.400 11.837 3.945 2.1248 1.0567 -0.7316 43091TIP3 OH285846 0.398 8.376 11.172 -0.1478 0.1648 -0.7617 43091TIP3 H185847 0.466 8.433 11.207 1.7120 -0.9714 -2.3671 43091TIP3 H285848 0.405 8.385 11.077 -1.0561 -1.3446 -1.0052 43092TIP3 OH285849 5.068 0.276 9.460 0.4434 0.0881 0.2126 43092TIP3 H185850 4.980 0.311 9.475 -0.0929 -0.3191 -1.7265 43092TIP3 H285851 5.100 0.323 9.383 1.7266 -0.1410 0.5827 43093TIP3 OH285852 4.980 7.587 10.482 0.1519 -0.2185 0.1484 43093TIP3 H185853 4.929 7.512 10.450 1.6469 -2.3740 2.3975 43093TIP3 H285854 5.060 7.548 10.518 1.2455 2.5432 0.9993 43094TIP3 OH285855 7.701 0.877 12.405 -0.3341 -0.9607 -0.3467 43094TIP3 H185856 7.694 0.849 12.497 2.9398 -2.4176 -0.3876 43094TIP3 H285857 7.706 0.972 12.410 -1.9373 -0.8873 0.7715 43095TIP3 OH285858 2.574 7.378 11.137 -0.3283 -0.5469 0.1890 43095TIP3 H185859 2.656 7.426 11.121 -0.2752 -0.6022 0.2963 43095TIP3 H285860 2.580 7.350 11.228 -0.2667 -0.9282 0.0726 43096TIP3 OH285861 0.351 2.904 3.176 -0.0664 -0.6512 -0.3964 43096TIP3 H185862 0.308 2.977 3.221 -0.0863 0.1017 -1.5976 43096TIP3 H285863 0.438 2.936 3.156 0.1968 -1.2530 -0.2476 43097TIP3 OH285864 4.873 9.583 2.257 -0.3446 -0.8647 0.1923 43097TIP3 H185865 4.804 9.622 2.202 -0.3668 -0.5344 0.4531 43097TIP3 H285866 4.844 9.599 2.346 0.0435 -0.7753 0.3034 43098TIP3 OH285867 9.736 3.112 9.687 -0.7805 0.2663 0.1373 43098TIP3 H185868 9.746 3.129 9.593 -1.3653 -1.8343 -0.3516 43098TIP3 H285869 9.816 3.066 9.712 -1.5174 -1.0548 0.1544 43099TIP3 OH285870 10.302 6.433 9.154 0.7309 0.5601 -0.4659 43099TIP3 H185871 10.298 6.471 9.242 1.1116 0.3069 -0.3358 43099TIP3 H285872 10.356 6.354 9.165 -0.3382 -0.2180 -0.6581 43100TIP3 OH285873 11.346 8.045 8.531 0.0309 -0.4261 0.5553 43100TIP3 H185874 11.384 8.065 8.617 1.1708 0.5280 -0.1395 43100TIP3 H285875 11.367 8.122 8.478 0.4902 -1.5594 -0.9531 43101TIP3 OH285876 5.494 10.311 0.060 0.4746 -0.0453 0.5938 43101TIP3 H185877 5.472 10.350 0.145 -0.0326 1.3408 -0.1397 43101TIP3 H285878 5.568 10.363 0.029 0.4292 -0.3106 0.0315 43102TIP3 OH285879 11.257 11.448 3.501 0.3021 0.3474 -0.2369 43102TIP3 H185880 11.245 11.380 3.434 -0.5738 0.9002 -0.6634 43102TIP3 H285881 11.246 11.530 3.454 -1.2818 0.7343 0.7286 43103TIP3 OH285882 9.772 2.175 8.932 -0.1143 0.7026 0.2165 43103TIP3 H185883 9.813 2.177 8.845 -0.7275 -0.9620 -0.1537 43103TIP3 H285884 9.689 2.220 8.920 0.7108 2.3590 0.4907 43104TIP3 OH285885 3.306 10.326 3.411 0.0570 -0.2015 -0.4634 43104TIP3 H185886 3.243 10.345 3.480 -0.2436 -0.5394 -0.6448 43104TIP3 H285887 3.334 10.413 3.380 -0.1612 -0.0520 -0.2428 43105TIP3 OH285888 9.309 0.834 2.484 0.6691 -0.0233 0.5570 43105TIP3 H185889 9.245 0.904 2.466 0.1427 -0.5290 0.4334 43105TIP3 H285890 9.285 0.764 2.424 2.0480 0.2012 -0.2787 43106TIP3 OH285891 6.761 3.732 1.392 -0.0551 0.0503 -0.8755 43106TIP3 H185892 6.776 3.763 1.482 2.1584 1.3251 -1.6037 43106TIP3 H285893 6.673 3.762 1.371 -0.7606 -0.6026 0.9742 43107TIP3 OH285894 3.069 7.012 8.277 -0.1550 0.2688 0.3745 43107TIP3 H185895 3.060 6.969 8.362 0.2192 1.2873 0.9498 43107TIP3 H285896 3.001 7.079 8.278 0.9259 1.3968 0.5915 43108TIP3 OH285897 2.848 9.280 2.548 -0.2604 -0.0445 0.0534 43108TIP3 H185898 2.923 9.331 2.515 0.1270 -1.0039 -0.5846 43108TIP3 H285899 2.796 9.262 2.471 -0.7132 -0.1034 0.3708 43109TIP3 OH285900 11.930 8.538 2.862 -0.4798 -0.2803 0.2718 43109TIP3 H185901 11.839 8.526 2.835 -0.3057 -1.8094 0.2585 43109TIP3 H285902 11.928 8.539 2.957 -0.7983 2.5684 0.3178 43110TIP3 OH285903 1.892 10.016 11.445 0.0978 0.6436 -0.3023 43110TIP3 H185904 1.809 10.006 11.399 0.9639 1.4256 -2.1650 43110TIP3 H285905 1.947 9.946 11.410 0.6845 1.0846 -0.2892 43111TIP3 OH285906 5.918 1.038 12.465 1.1697 0.6206 0.2525 43111TIP3 H185907 5.934 1.105 12.532 0.8895 -0.1152 1.0735 43111TIP3 H285908 6.005 1.016 12.432 1.5299 -0.3930 1.7614 43112TIP3 OH285909 0.346 6.416 3.591 -0.0948 -0.0668 0.5910 43112TIP3 H185910 0.308 6.480 3.531 -0.3025 -1.2971 -0.6440 43112TIP3 H285911 0.303 6.334 3.570 -0.0255 -0.5989 2.3183 43113TIP3 OH285912 11.445 8.576 3.063 0.1846 0.8207 0.0293 43113TIP3 H185913 11.367 8.624 3.093 -0.5886 0.2470 -0.9993 43113TIP3 H285914 11.410 8.509 3.004 1.4898 0.7004 -0.6271 43114TIP3 OH285915 8.206 5.519 3.882 0.4073 -0.2019 0.9084 43114TIP3 H185916 8.298 5.497 3.872 0.1730 -0.8351 -0.0013 43114TIP3 H285917 8.160 5.460 3.822 -0.7027 -0.7982 2.2880 43115TIP3 OH285918 9.149 5.490 0.405 0.6225 -0.7122 -0.4262 43115TIP3 H185919 9.228 5.503 0.353 0.6862 2.4200 0.2772 43115TIP3 H285920 9.145 5.567 0.462 -3.6326 -0.0365 -1.3324 43116TIP3 OH285921 4.838 4.878 3.748 -0.2208 -0.2612 -0.0404 43116TIP3 H185922 4.845 4.937 3.673 -0.0582 -0.9747 -0.5999 43116TIP3 H285923 4.794 4.930 3.815 -2.2669 -0.2188 -1.3042 43117TIP3 OH285924 3.541 6.274 2.990 0.0741 0.9783 -0.1337 43117TIP3 H185925 3.486 6.287 2.913 0.3630 2.2487 -0.1450 43117TIP3 H285926 3.625 6.246 2.955 -0.1052 0.5318 -0.2111 43118TIP3 OH285927 5.408 6.538 2.682 -0.3732 0.2732 0.2345 43118TIP3 H185928 5.357 6.543 2.764 2.0563 1.9530 1.7614 43118TIP3 H285929 5.457 6.456 2.690 0.6757 0.9558 1.0237 43119TIP3 OH285930 5.855 7.984 2.740 0.0823 0.5970 -0.2087 43119TIP3 H185931 5.768 7.979 2.702 1.5280 0.4454 -3.8374 43119TIP3 H285932 5.859 7.909 2.800 -2.0244 0.2297 -0.4563 43120TIP3 OH285933 0.711 8.134 11.456 0.0118 -0.0600 0.0370 43120TIP3 H185934 0.773 8.137 11.529 0.0691 -0.1081 -0.0093 43120TIP3 H285935 0.664 8.052 11.469 0.6087 -0.4912 -0.4591 43121TIP3 OH285936 0.806 3.521 10.223 -0.4213 0.1853 0.7330 43121TIP3 H185937 0.767 3.604 10.253 0.2484 0.0783 1.9771 43121TIP3 H285938 0.790 3.519 10.129 -2.1458 0.8288 0.9769 43122TIP3 OH285939 10.038 7.405 9.491 -0.1907 -0.3493 0.0723 43122TIP3 H185940 10.093 7.469 9.446 -0.5998 -0.3223 -0.3936 43122TIP3 H285941 10.088 7.324 9.489 -0.4624 -0.5057 -0.9886 43123TIP3 OH285942 0.994 5.410 1.732 -0.1560 -1.1235 0.4555 43123TIP3 H185943 0.972 5.396 1.824 2.5371 0.7474 1.4930 43123TIP3 H285944 1.047 5.489 1.731 -0.0848 -1.0736 -2.7402 43124TIP3 OH285945 7.924 8.153 3.106 0.0638 -0.1567 -0.0228 43124TIP3 H185946 7.859 8.083 3.119 -0.3626 0.1827 -0.2824 43124TIP3 H285947 7.936 8.192 3.193 -0.8296 0.4210 -0.1441 43125TIP3 OH285948 2.823 8.250 1.180 0.1751 -0.1725 0.7837 43125TIP3 H185949 2.811 8.303 1.258 -0.3188 -0.5793 0.9884 43125TIP3 H285950 2.849 8.163 1.212 1.6916 0.1149 0.4254 43126TIP3 OH285951 10.602 11.731 3.495 -0.4290 0.4423 -1.1017 43126TIP3 H185952 10.565 11.791 3.430 1.9581 1.1826 -1.8951 43126TIP3 H285953 10.662 11.675 3.445 0.1069 -0.1727 0.1744 43127TIP3 OH285954 10.145 7.163 11.377 -0.1964 -0.2427 -0.1371 43127TIP3 H185955 10.105 7.166 11.464 -0.3647 0.4383 -0.2336 43127TIP3 H285956 10.156 7.069 11.359 0.4053 -0.3825 0.8715 43128TIP3 OH285957 10.113 3.667 0.811 -0.5891 0.1370 0.1507 43128TIP3 H185958 10.029 3.664 0.857 -0.7852 0.4732 -0.1798 43128TIP3 H285959 10.171 3.612 0.864 -0.1840 2.2724 2.0930 43129TIP3 OH285960 11.931 0.322 1.979 0.1812 -0.1264 0.3270 43129TIP3 H185961 11.925 0.233 1.946 0.0705 0.5701 -1.6670 43129TIP3 H285962 11.839 0.349 1.990 0.1982 0.1297 -0.1752 43130TIP3 OH285963 4.912 3.260 1.169 -0.1983 -0.1996 0.0207 43130TIP3 H185964 4.900 3.267 1.075 0.4919 -1.7258 -0.2069 43130TIP3 H285965 4.824 3.245 1.204 -0.3275 -0.6593 -0.4953 43131TIP3 OH285966 2.256 2.237 3.329 -0.2849 0.0263 0.0963 43131TIP3 H185967 2.229 2.199 3.245 -0.6287 -0.7957 0.5676 43131TIP3 H285968 2.183 2.292 3.355 -0.1496 0.3358 -0.1735 43132TIP3 OH285969 9.197 7.362 12.025 0.1715 0.0976 -0.3932 43132TIP3 H185970 9.115 7.407 12.044 0.6154 0.8010 -0.0807 43132TIP3 H285971 9.263 7.431 12.028 0.6828 -0.3219 -1.3854 43133TIP3 OH285972 1.692 5.656 2.188 0.1262 0.2927 0.4272 43133TIP3 H185973 1.748 5.582 2.164 0.3476 0.2004 1.1964 43133TIP3 H285974 1.729 5.731 2.140 0.1543 -0.0077 -0.0281 43134TIP3 OH285975 8.491 0.458 0.481 -0.0711 0.0252 -0.1732 43134TIP3 H185976 8.510 0.495 0.395 -2.4257 -1.7279 -1.5450 43134TIP3 H285977 8.489 0.534 0.540 1.1436 1.3061 -1.7049 43135TIP3 OH285978 5.875 5.967 0.568 0.5330 0.1174 0.1550 43135TIP3 H185979 5.880 6.055 0.605 -0.5726 0.5619 -0.6877 43135TIP3 H285980 5.786 5.960 0.534 1.1424 -0.6782 -1.3799 43136TIP3 OH285981 10.907 6.621 3.601 -0.1625 -0.2542 0.4454 43136TIP3 H185982 10.976 6.687 3.598 -0.5525 0.1639 0.5470 43136TIP3 H285983 10.836 6.658 3.549 -0.0990 -0.9312 -0.1359 43137TIP3 OH285984 11.425 10.755 8.761 -0.5442 0.4498 0.5504 43137TIP3 H185985 11.370 10.780 8.687 -0.3511 0.9869 0.5835 43137TIP3 H285986 11.363 10.723 8.827 -0.5994 -1.7288 -0.4646 43138TIP3 OH285987 8.351 0.676 1.155 0.3617 -0.3477 0.2205 43138TIP3 H185988 8.263 0.646 1.133 0.2593 -0.0397 0.2147 43138TIP3 H285989 8.381 0.615 1.222 0.0301 -0.2782 0.4356 43139TIP3 OH285990 1.969 5.370 2.532 0.0530 -0.2040 -0.1282 43139TIP3 H185991 2.031 5.336 2.597 0.4104 2.2909 0.9480 43139TIP3 H285992 2.024 5.393 2.457 -0.1845 -1.7965 -0.8413 43140TIP3 OH285993 4.917 5.804 0.409 -0.0127 -0.0376 -0.6250 43140TIP3 H185994 4.983 5.755 0.459 1.3760 0.9533 -1.4276 43140TIP3 H285995 4.884 5.740 0.345 -0.2227 -0.6849 0.1077 43141TIP3 OH285996 11.716 3.467 9.322 -0.5265 0.0102 0.2180 43141TIP3 H185997 11.733 3.457 9.228 -0.6376 0.6166 0.1286 43141TIP3 H285998 11.630 3.425 9.335 -1.4787 1.6893 -0.3407 43142TIP3 OH285999 4.719 5.994 11.122 0.4624 0.1157 0.1329 43142TIP3 H186000 4.684 6.029 11.040 -0.4208 0.7421 0.7578 43142TIP3 H286001 4.642 5.963 11.170 0.7422 1.4813 1.5346 43143TIP3 OH286002 5.998 1.179 0.717 0.2755 0.1857 -0.4858 43143TIP3 H186003 5.975 1.221 0.634 0.9061 -0.8723 -1.2172 43143TIP3 H286004 6.081 1.218 0.742 -1.3289 2.7552 1.2787 43144TIP3 OH286005 2.741 0.269 1.313 -0.2742 0.1315 -0.0267 43144TIP3 H186006 2.662 0.323 1.316 0.4107 1.2773 -1.5167 43144TIP3 H286007 2.810 0.328 1.284 1.0676 -0.9467 0.8490 43145TIP3 OH286008 8.584 8.824 11.853 -0.5329 -0.0336 0.3586 43145TIP3 H186009 8.609 8.861 11.938 0.2400 0.0295 0.1102 43145TIP3 H286010 8.489 8.836 11.848 -0.3891 1.2608 0.5899 43146TIP3 OH286011 9.689 5.128 3.294 0.6134 0.1306 0.4453 43146TIP3 H186012 9.703 5.106 3.202 1.4765 0.7788 0.4104 43146TIP3 H286013 9.611 5.184 3.293 -0.4885 -1.3526 0.3365 43147TIP3 OH286014 5.592 6.907 10.281 0.4679 0.2173 -0.2089 43147TIP3 H186015 5.555 6.994 10.289 0.0494 0.0204 0.0209 43147TIP3 H286016 5.638 6.908 10.197 1.0301 0.8597 0.0974 43148TIP3 OH286017 10.841 6.774 11.915 -0.0568 -0.3535 0.8356 43148TIP3 H186018 10.893 6.766 11.836 -0.5422 -1.0923 0.5841 43148TIP3 H286019 10.832 6.869 11.928 -1.5238 -0.1664 -1.0558 43149TIP3 OH286020 9.210 1.573 10.731 0.3907 0.0309 -0.2914 43149TIP3 H186021 9.247 1.581 10.819 -0.7505 -0.5219 0.2674 43149TIP3 H286022 9.249 1.492 10.697 0.9799 0.3439 -0.3778 43150TIP3 OH286023 8.905 7.003 1.565 0.3336 -0.0133 0.3243 43150TIP3 H186024 8.996 7.007 1.537 -0.9501 0.1772 -4.8219 43150TIP3 H286025 8.889 6.909 1.579 0.7915 -0.3139 -1.0522 43151TIP3 OH286026 11.505 10.495 8.685 -0.1403 -0.1427 0.1555 43151TIP3 H186027 11.485 10.582 8.720 -0.7101 1.3749 -3.4386 43151TIP3 H286028 11.596 10.480 8.708 0.3432 2.0118 -0.1140 43152TIP3 OH286029 7.820 9.692 11.401 -0.1734 -0.1966 0.0557 43152TIP3 H186030 7.837 9.753 11.329 0.6981 -0.7329 -0.2096 43152TIP3 H286031 7.905 9.679 11.442 -0.5946 -0.2007 0.9511 43153TIP3 OH286032 7.518 2.914 11.479 -0.3283 0.3030 -0.1180 43153TIP3 H186033 7.474 2.833 11.454 0.2610 -0.8508 2.3646 43153TIP3 H286034 7.489 2.932 11.568 0.8817 1.8888 0.0153 43154TIP3 OH286035 10.691 4.448 8.385 0.4272 -0.2719 0.2202 43154TIP3 H186036 10.733 4.464 8.301 1.3206 -0.7604 0.5591 43154TIP3 H286037 10.611 4.501 8.383 -0.2375 -1.2401 -1.4358 43155TIP3 OH286038 7.897 0.872 4.386 -0.2294 0.4552 0.7589 43155TIP3 H186039 7.827 0.812 4.360 -0.2235 0.0348 1.6857 43155TIP3 H286040 7.881 0.889 4.479 0.3605 1.0958 0.7539 43156TIP3 OH286041 7.209 2.826 9.159 0.2347 0.4120 0.2143 43156TIP3 H186042 7.206 2.914 9.197 -0.5273 0.1725 0.7343 43156TIP3 H286043 7.302 2.810 9.143 0.3386 1.5126 -0.3841 43157TIP3 OH286044 10.407 8.178 3.896 0.6809 0.4391 0.1760 43157TIP3 H186045 10.340 8.142 3.954 -0.5963 0.5764 -1.1764 43157TIP3 H286046 10.489 8.139 3.928 -0.2488 -1.1173 0.7609 43158TIP3 OH286047 1.168 0.264 1.640 0.2273 -0.0046 0.0016 43158TIP3 H186048 1.137 0.337 1.586 1.0491 -0.4876 -1.1644 43158TIP3 H286049 1.175 0.191 1.579 0.3256 -0.8079 0.9639 43159TIP3 OH286050 8.529 2.411 0.358 0.4098 0.4782 0.1204 43159TIP3 H186051 8.541 2.327 0.315 0.9376 -0.9216 2.8330 43159TIP3 H286052 8.437 2.412 0.386 0.5885 0.4820 0.7222 43160TIP3 OH286053 8.955 4.678 3.297 -0.3614 -0.2390 -0.4890 43160TIP3 H186054 9.025 4.740 3.276 -0.0312 -0.9392 -1.5469 43160TIP3 H286055 8.878 4.712 3.250 -0.9591 0.9195 1.2357 43161TIP3 OH286056 1.383 4.526 12.162 -0.5809 0.7083 -0.2208 43161TIP3 H186057 1.351 4.507 12.074 -1.8689 -0.5290 0.4724 43161TIP3 H286058 1.463 4.474 12.171 -1.1504 -0.1917 -0.2351 43162TIP3 OH286059 10.919 2.369 0.897 0.1784 -0.6292 -0.1378 43162TIP3 H186060 10.856 2.403 0.833 0.0007 -0.7501 -0.0288 43162TIP3 H286061 10.994 2.342 0.844 0.6774 0.7141 -0.1545 43163TIP3 OH286062 8.726 5.665 4.127 0.2158 0.3574 0.3556 43163TIP3 H186063 8.784 5.607 4.078 -1.9483 -1.3784 -0.3027 43163TIP3 H286064 8.730 5.748 4.080 1.6712 0.0960 -0.0265 43164TIP3 OH286065 9.466 4.174 11.168 0.1731 -0.3711 -0.7674 43164TIP3 H186066 9.449 4.248 11.227 1.4482 -0.9685 0.3901 43164TIP3 H286067 9.516 4.112 11.221 1.4019 -0.9159 -2.5013 43165TIP3 OH286068 2.597 9.345 11.796 0.3437 -0.5121 -0.5880 43165TIP3 H186069 2.543 9.270 11.825 -1.3874 0.1676 -1.8531 43165TIP3 H286070 2.544 9.386 11.728 2.4938 0.2676 -1.8545 43166TIP3 OH286071 1.337 5.183 8.116 -0.0051 0.5175 0.3803 43166TIP3 H186072 1.317 5.157 8.026 -1.1793 1.6776 0.2807 43166TIP3 H286073 1.252 5.194 8.157 0.4713 -1.7909 2.2211 43167TIP3 OH286074 2.996 3.732 1.883 -0.5875 -0.4048 -0.2407 43167TIP3 H186075 2.985 3.652 1.831 -1.9543 0.3163 -1.1281 43167TIP3 H286076 2.939 3.719 1.959 0.6819 -1.0606 0.6268 43168TIP3 OH286077 1.651 3.324 4.096 0.5015 -0.2362 -0.6736 43168TIP3 H186078 1.568 3.350 4.057 0.2913 -0.2880 -0.2633 43168TIP3 H286079 1.653 3.369 4.181 -0.5696 -2.7223 0.7637 43169TIP3 OH286080 6.872 3.941 10.421 -0.1942 0.4756 0.0954 43169TIP3 H186081 6.937 3.958 10.352 0.9774 1.3914 1.3775 43169TIP3 H286082 6.823 4.024 10.429 -1.7518 -0.2753 -1.0254 43170TIP3 OH286083 11.147 6.839 2.501 -0.1355 0.2920 0.6976 43170TIP3 H186084 11.142 6.747 2.526 1.3393 0.5804 2.2685 43170TIP3 H286085 11.221 6.843 2.440 -1.5366 0.1554 -1.1125 43171TIP3 OH286086 11.557 7.852 3.735 -0.0918 -0.3023 0.1835 43171TIP3 H186087 11.469 7.818 3.714 -0.4857 0.0148 1.2571 43171TIP3 H286088 11.561 7.849 3.830 0.7781 0.4146 0.1763 43172TIP3 OH286089 4.507 2.005 2.196 -0.1694 0.0491 0.1494 43172TIP3 H186090 4.507 1.970 2.107 2.4785 -0.3947 0.2422 43172TIP3 H286091 4.493 2.099 2.184 -0.8242 -0.1397 -0.6430 43173TIP3 OH286092 4.140 0.122 9.164 0.2346 0.5051 -0.1893 43173TIP3 H186093 4.161 0.057 9.097 -1.1895 0.4518 -0.6050 43173TIP3 H286094 4.207 0.109 9.232 1.7985 0.6557 -1.6251 43174TIP3 OH286095 7.813 4.195 1.686 0.3327 -0.3520 0.3935 43174TIP3 H186096 7.876 4.143 1.636 0.3943 -1.6249 1.7412 43174TIP3 H286097 7.798 4.145 1.766 -0.0076 1.4635 1.5179 43175TIP3 OH286098 2.287 10.254 1.151 -0.0577 -0.0464 -0.4318 43175TIP3 H186099 2.333 10.170 1.148 -0.6242 -0.5787 2.5545 43175TIP3 H286100 2.314 10.293 1.234 0.5953 3.0291 -1.9816 43176TIP3 OH286101 4.661 8.544 4.336 -0.4181 -0.0119 0.6123 43176TIP3 H186102 4.662 8.521 4.429 -0.4450 0.0075 0.6176 43176TIP3 H286103 4.622 8.631 4.333 -0.4410 -0.0232 0.5798 43177TIP3 OH286104 7.692 1.244 3.887 0.5696 -0.3461 -0.5774 43177TIP3 H186105 7.662 1.330 3.858 0.7246 0.4845 1.5102 43177TIP3 H286106 7.643 1.228 3.968 1.4396 -1.6619 -0.2828 43178TIP3 OH286107 3.819 2.952 11.507 -0.0349 0.0470 -0.3666 43178TIP3 H186108 3.822 2.861 11.534 0.0150 -0.0466 -0.6816 43178TIP3 H286109 3.890 2.994 11.556 0.4787 -0.2576 -0.8293 43179TIP3 OH286110 5.953 4.627 0.155 0.1560 0.1363 -0.4837 43179TIP3 H186111 6.001 4.545 0.142 1.3990 0.7331 0.1860 43179TIP3 H286112 5.888 4.628 0.085 1.0247 -0.7669 -1.3394 43180TIP3 OH286113 0.260 11.390 12.316 0.0171 -0.5370 -0.4505 43180TIP3 H186114 0.317 11.454 12.360 -0.7306 0.4414 -0.8562 43180TIP3 H286115 0.314 11.354 12.246 0.7455 -1.0323 0.3533 43181TIP3 OH286116 10.027 9.157 8.556 -0.1696 0.1804 -0.3771 43181TIP3 H186117 10.003 9.166 8.464 -2.7138 0.3847 0.2541 43181TIP3 H286118 9.955 9.108 8.596 1.1568 -0.4319 1.4083 43182TIP3 OH286119 1.427 11.158 8.902 0.4603 -0.3862 -0.3947 43182TIP3 H186120 1.466 11.155 8.815 0.1349 -0.3076 -0.5456 43182TIP3 H286121 1.429 11.067 8.933 0.6081 -0.4081 -0.4665 43183TIP3 OH286122 3.867 11.366 11.921 -0.2867 0.6498 0.3390 43183TIP3 H186123 3.791 11.412 11.884 -2.3441 -3.0077 -0.4487 43183TIP3 H286124 3.940 11.390 11.864 -2.0691 0.0561 -2.3658 43184TIP3 OH286125 6.803 4.699 10.892 0.3327 0.4269 -0.2432 43184TIP3 H186126 6.863 4.704 10.817 -0.2030 -0.0859 -0.7185 43184TIP3 H286127 6.820 4.779 10.941 -0.4552 1.6175 -1.8148 43185TIP3 OH286128 10.942 2.723 11.131 -0.2351 -0.1087 0.8651 43185TIP3 H186129 10.964 2.806 11.089 0.7149 0.3321 2.1940 43185TIP3 H286130 10.884 2.747 11.203 0.4339 -0.5450 1.5556 43186TIP3 OH286131 7.203 11.679 8.621 0.4679 0.2733 -0.1939 43186TIP3 H186132 7.264 11.741 8.662 1.2774 -0.6306 -0.0027 43186TIP3 H286133 7.259 11.615 8.578 -0.3448 -0.7858 0.2857 43187TIP3 OH286134 3.072 9.900 11.383 -0.1405 0.2361 0.2834 43187TIP3 H186135 2.982 9.887 11.411 -0.9118 -0.7604 -2.3782 43187TIP3 H286136 3.101 9.978 11.432 -3.4709 2.4709 -0.9141 43188TIP3 OH286137 6.777 7.678 0.380 -0.0866 0.3973 0.3682 43188TIP3 H186138 6.742 7.589 0.385 1.7726 -0.3761 0.7371 43188TIP3 H286139 6.714 7.732 0.428 -1.1767 -0.7332 0.2617 43189TIP3 OH286140 1.325 4.397 3.365 0.0327 -0.0031 0.2783 43189TIP3 H186141 1.288 4.313 3.391 -0.0535 -1.8318 -4.5942 43189TIP3 H286142 1.255 4.439 3.314 0.7292 2.2429 1.0335 43190TIP3 OH286143 2.546 0.385 2.320 0.5342 -0.4356 0.7684 43190TIP3 H186144 2.468 0.430 2.353 -0.2150 1.5170 -3.1551 43190TIP3 H286145 2.513 0.324 2.255 2.2013 0.7968 -1.3576 43191TIP3 OH286146 4.823 1.366 12.903 -0.3824 -1.0043 -0.5591 43191TIP3 H186147 4.828 1.284 12.854 0.9992 -0.7284 -0.9342 43191TIP3 H286148 4.904 1.369 12.953 -1.8268 -1.3519 1.9487 43192TIP3 OH286149 8.434 0.765 4.526 0.1952 -0.0010 0.2421 43192TIP3 H186150 8.373 0.717 4.470 -2.4839 2.6711 0.6078 43192TIP3 H286151 8.478 0.826 4.466 -1.7009 1.9261 0.6640 43193TIP3 OH286152 2.145 5.833 3.662 -0.7050 -0.0938 -0.3167 43193TIP3 H186153 2.171 5.745 3.633 -2.0028 -0.5868 -0.0730 43193TIP3 H286154 2.224 5.870 3.700 0.6222 -0.0787 -2.8508 43194TIP3 OH286155 1.072 2.385 10.311 -0.0176 -0.2223 0.2961 43194TIP3 H186156 1.032 2.471 10.322 0.0738 -0.2281 0.6741 43194TIP3 H286157 1.095 2.381 10.218 0.5532 0.4133 0.4055 43195TIP3 OH286158 3.106 8.844 9.440 0.3484 -0.3039 0.2759 43195TIP3 H186159 3.154 8.845 9.358 -0.1250 3.1758 -0.0963 43195TIP3 H286160 3.016 8.822 9.415 0.3311 0.1536 -0.0708 43196TIP3 OH286161 0.280 6.196 10.506 -0.0331 0.9266 -0.7360 43196TIP3 H186162 0.293 6.290 10.519 -0.1424 0.9830 -1.0252 43196TIP3 H286163 0.289 6.158 10.593 -2.1191 1.4423 -0.2514 43197TIP3 OH286164 11.594 0.716 0.475 -0.1306 0.1310 -0.6764 43197TIP3 H186165 11.573 0.775 0.547 -0.4927 0.2181 -0.8479 43197TIP3 H286166 11.689 0.706 0.478 -0.1614 -0.0324 -0.0612 43198TIP3 OH286167 5.921 8.513 3.247 -0.5122 -0.4853 -0.1713 43198TIP3 H186168 5.991 8.539 3.187 -0.0495 -0.6655 0.2769 43198TIP3 H286169 5.854 8.474 3.191 -1.3667 1.8731 -0.9019 43199TIP3 OH286170 4.158 10.707 2.148 -0.5907 0.1783 -0.1008 43199TIP3 H186171 4.072 10.748 2.139 -0.5105 0.2621 -0.5309 43199TIP3 H286172 4.218 10.780 2.164 -0.6413 0.0903 0.4987 43200TIP3 OH286173 1.642 1.841 1.515 -0.3171 0.4391 -0.1956 43200TIP3 H186174 1.699 1.894 1.570 -1.7154 0.8553 0.9105 43200TIP3 H286175 1.581 1.799 1.576 1.5770 -3.6673 -0.8103 43201TIP3 OH286176 11.177 1.747 0.087 0.6083 0.0194 0.7943 43201TIP3 H186177 11.243 1.732 0.156 0.2999 -2.3133 0.6619 43201TIP3 H286178 11.209 1.696 0.013 -0.9433 -0.4989 0.4647 43202TIP3 OH286179 8.098 9.094 1.043 -0.2014 -0.0154 -0.0592 43202TIP3 H186180 8.187 9.113 1.011 -0.4011 1.5225 0.2509 43202TIP3 H286181 8.099 9.122 1.135 -1.0903 0.2825 -0.1331 43203TIP3 OH286182 6.390 2.926 9.622 -0.3900 -0.1788 -0.4587 43203TIP3 H186183 6.404 3.019 9.606 1.0224 -0.5980 -1.8932 43203TIP3 H286184 6.477 2.887 9.617 -1.0807 -1.7323 -0.9385 43204TIP3 OH286185 10.705 3.818 0.743 -0.3910 0.3637 -0.1207 43204TIP3 H186186 10.796 3.807 0.770 -0.6599 0.9660 1.0931 43204TIP3 H286187 10.710 3.857 0.656 0.5383 2.4455 0.8168 43205TIP3 OH286188 10.680 0.642 0.515 0.5199 0.3244 0.8898 43205TIP3 H186189 10.610 0.651 0.451 -1.0043 -0.8346 2.3116 43205TIP3 H286190 10.742 0.711 0.493 -1.7433 2.3345 0.4333 43206TIP3 OH286191 0.911 5.530 2.641 0.1810 0.7428 -0.8102 43206TIP3 H186192 0.871 5.452 2.679 -0.7589 1.3942 -0.4293 43206TIP3 H286193 1.005 5.518 2.655 -0.0708 0.5492 0.9589 43207TIP3 OH286194 1.693 9.999 4.487 0.0799 0.4141 -0.0378 43207TIP3 H186195 1.756 9.950 4.434 2.1224 1.3275 1.4213 43207TIP3 H286196 1.672 10.076 4.434 -0.6601 -0.4038 -0.9739 43208TIP3 OH286197 7.641 11.820 12.047 0.1905 -0.1091 -0.1879 43208TIP3 H186198 7.656 11.910 12.018 1.4215 -0.1191 0.3463 43208TIP3 H286199 7.547 11.815 12.064 0.3484 1.6100 1.5011 43209TIP3 OH286200 8.092 2.581 2.216 0.3322 -0.5950 -0.3816 43209TIP3 H186201 8.147 2.580 2.138 0.0572 -1.7224 -0.5804 43209TIP3 H286202 8.025 2.647 2.197 3.2939 3.3172 1.1653 43210TIP3 OH286203 2.477 5.509 0.584 0.4276 -0.4464 0.3814 43210TIP3 H186204 2.543 5.557 0.634 -0.2117 -1.3726 2.2458 43210TIP3 H286205 2.513 5.421 0.575 -0.2914 -0.8149 0.9471 43211TIP3 OH286206 5.868 3.948 10.702 -0.0144 0.3351 0.2709 43211TIP3 H186207 5.825 3.883 10.758 1.2849 1.0757 2.2473 43211TIP3 H286208 5.956 3.913 10.688 -0.0380 0.5999 -0.6094 43212TIP3 OH286209 6.182 3.091 2.643 -0.1206 -0.1804 -0.5022 43212TIP3 H186210 6.087 3.099 2.641 -0.1486 -0.3840 -2.6418 43212TIP3 H286211 6.200 3.002 2.614 0.7239 -0.9291 2.0508 43213TIP3 OH286212 9.756 4.996 11.209 -0.3165 -0.3508 -0.2024 43213TIP3 H186213 9.682 5.055 11.194 -0.6450 -0.2696 1.5597 43213TIP3 H286214 9.724 4.911 11.180 -0.8239 -0.1697 -0.1912 43214TIP3 OH286215 7.838 6.185 0.626 -0.1217 -0.4043 0.6954 43214TIP3 H186216 7.896 6.225 0.562 0.7523 -0.0020 1.7098 43214TIP3 H286217 7.751 6.193 0.587 0.3931 -0.2641 -0.4793 43215TIP3 OH286218 5.748 5.647 1.328 -0.3191 0.1932 1.1191 43215TIP3 H186219 5.699 5.689 1.257 0.7112 -0.5766 -0.1010 43215TIP3 H286220 5.839 5.669 1.310 -0.0014 -0.3559 1.9877 43216TIP3 OH286221 11.255 9.992 12.175 -0.1936 0.1817 -0.9898 43216TIP3 H186222 11.172 10.007 12.129 0.1546 2.0816 -1.0828 43216TIP3 H286223 11.309 9.945 12.113 -1.3890 -1.6775 -0.6996 43217TIP3 OH286224 10.526 8.417 3.059 -0.1271 0.0440 0.1581 43217TIP3 H186225 10.458 8.350 3.048 0.2909 -0.4940 0.7619 43217TIP3 H286226 10.557 8.435 2.970 0.3659 -1.2179 0.0479 43218TIP3 OH286227 4.770 7.926 10.706 -0.3105 0.2165 0.4992 43218TIP3 H186228 4.798 7.834 10.702 -1.4223 -0.1295 0.1579 43218TIP3 H286229 4.722 7.932 10.788 -0.6499 0.3654 0.2906 43219TIP3 OH286230 9.490 11.512 9.378 -0.1190 -0.3163 -0.0214 43219TIP3 H186231 9.467 11.538 9.468 -0.8818 -0.2082 -0.2400 43219TIP3 H286232 9.536 11.429 9.389 -0.1545 -0.2745 0.4800 43220TIP3 OH286233 1.233 9.564 8.822 0.3925 0.0838 -0.3717 43220TIP3 H186234 1.317 9.541 8.782 1.5559 1.7852 0.9662 43220TIP3 H286235 1.222 9.657 8.803 -1.1059 -0.0623 -0.3369 43221TIP3 OH286236 2.586 11.775 8.452 0.0283 0.3367 0.3386 43221TIP3 H186237 2.659 11.830 8.482 -0.0280 0.6801 -0.1428 43221TIP3 H286238 2.528 11.835 8.405 -1.2359 0.3296 1.8229 43222TIP3 OH286239 1.973 4.390 9.667 0.0184 0.4336 0.4922 43222TIP3 H186240 1.992 4.326 9.736 -0.4386 0.0079 0.2343 43222TIP3 H286241 1.947 4.469 9.714 0.6754 0.4596 0.8177 43223TIP3 OH286242 7.105 3.809 1.531 -0.3440 -0.1770 -0.0571 43223TIP3 H186243 7.181 3.829 1.477 0.2959 1.0096 1.2495 43223TIP3 H286244 7.073 3.893 1.562 -2.3954 -0.6122 -0.7872 43224TIP3 OH286245 11.710 6.894 4.537 0.3972 -0.5276 0.6375 43224TIP3 H186246 11.615 6.882 4.540 0.2746 0.4417 0.8499 43224TIP3 H286247 11.741 6.860 4.621 0.2465 -0.9113 0.5389 43225TIP3 OH286248 9.962 8.508 10.858 0.1075 0.1204 0.4303 43225TIP3 H186249 9.946 8.596 10.824 -0.5607 -0.0748 0.2221 43225TIP3 H286250 9.936 8.513 10.950 0.2101 0.1813 0.4556 43226TIP3 OH286251 1.269 0.077 11.681 -0.1576 0.3149 0.2388 43226TIP3 H186252 1.261 -0.004 11.630 -1.1753 1.0910 -0.8922 43226TIP3 H286253 1.272 0.047 11.772 1.5190 -1.0976 -0.2066 43227TIP3 OH286254 2.182 7.293 9.327 -0.2081 -0.0750 0.2028 43227TIP3 H186255 2.190 7.208 9.369 0.4119 0.1377 0.5399 43227TIP3 H286256 2.245 7.291 9.255 0.2167 0.2852 0.5527 43228TIP3 OH286257 5.942 9.800 11.271 0.3203 0.1241 -0.1505 43228TIP3 H186258 5.903 9.802 11.358 1.3647 -0.8894 0.3632 43228TIP3 H286259 6.036 9.809 11.286 0.5303 -0.2691 -1.1459 43229TIP3 OH286260 1.193 0.938 9.303 0.0315 0.1131 0.4308 43229TIP3 H186261 1.258 0.961 9.237 -1.1136 1.9567 -0.1267 43229TIP3 H286262 1.118 0.994 9.283 -2.6972 -3.4589 -0.3901 43230TIP3 OH286263 7.828 7.494 2.572 -0.0350 -1.1409 0.3308 43230TIP3 H186264 7.879 7.574 2.556 -0.7639 -0.8461 -0.6027 43230TIP3 H286265 7.749 7.525 2.617 -0.9848 -1.1166 -1.2835 43231TIP3 OH286266 4.603 8.335 5.007 0.5646 -0.2221 -0.3109 43231TIP3 H186267 4.608 8.249 4.965 0.3850 -0.5843 0.3838 43231TIP3 H286268 4.544 8.321 5.081 -0.5123 0.8261 -0.9543 43232TIP3 OH286269 9.884 11.687 4.840 0.4987 -0.3616 0.1512 43232TIP3 H186270 9.808 11.738 4.866 1.2147 0.0372 1.5586 43232TIP3 H286271 9.951 11.752 4.820 0.3312 -0.6901 -1.6484 43233TIP3 OH286272 10.580 4.219 2.720 -0.2385 -0.4516 0.1242 43233TIP3 H186273 10.657 4.275 2.726 -1.2741 1.1009 -0.6280 43233TIP3 H286274 10.540 4.224 2.806 -0.4534 0.1566 -0.0094 43234TIP3 OH286275 1.545 6.913 12.396 -0.1971 -0.5724 0.2161 43234TIP3 H186276 1.513 7.004 12.396 -0.5074 -0.6775 0.6266 43234TIP3 H286277 1.550 6.889 12.304 -1.6789 -0.6752 0.1383 43235TIP3 OH286278 4.851 2.087 10.582 -0.2506 0.2940 -0.2003 43235TIP3 H186279 4.929 2.055 10.538 -0.5703 -0.0614 -0.5109 43235TIP3 H286280 4.819 2.012 10.632 -2.6140 -0.8704 -3.1263 43236TIP3 OH286281 7.784 9.485 11.163 -0.4977 0.5009 0.0815 43236TIP3 H186282 7.725 9.560 11.153 -1.1275 -0.2607 -3.1275 43236TIP3 H286283 7.872 9.523 11.161 -0.8177 1.2234 -0.9749 43237TIP3 OH286284 4.557 8.848 11.108 -0.3945 -0.6202 0.1356 43237TIP3 H186285 4.534 8.787 11.037 -0.0620 0.4901 -0.9591 43237TIP3 H286286 4.618 8.909 11.068 1.1327 -0.9511 1.8476 43238TIP3 OH286287 11.524 1.780 1.971 -0.1883 -0.5963 0.0030 43238TIP3 H186288 11.578 1.703 1.985 -0.3831 -0.5321 1.1858 43238TIP3 H286289 11.440 1.745 1.941 0.0455 -0.7762 -0.4533 43239TIP3 OH286290 10.532 3.088 10.613 -1.1462 0.2204 0.3773 43239TIP3 H186291 10.565 3.178 10.605 0.3512 -0.4326 -1.5382 43239TIP3 H286292 10.585 3.048 10.682 -1.1512 0.5307 0.5624 43240TIP3 OH286293 6.379 1.737 11.310 -0.8505 0.0808 -0.8730 43240TIP3 H186294 6.453 1.698 11.265 -0.5106 -1.0512 0.5944 43240TIP3 H286295 6.359 1.676 11.381 -2.3625 1.0097 -0.4590 43241TIP3 OH286296 11.641 10.653 0.224 0.0910 0.1428 0.4614 43241TIP3 H186297 11.594 10.574 0.251 0.7033 -0.5320 -0.3916 43241TIP3 H286298 11.667 10.635 0.134 0.6146 1.1513 0.4062 43242TIP3 OH286299 9.953 4.544 1.835 0.5139 0.0785 0.0105 43242TIP3 H186300 9.917 4.526 1.748 1.0199 0.6880 -0.3315 43242TIP3 H286301 10.002 4.466 1.857 0.7700 0.1017 -0.4587 43243TIP3 OH286302 5.670 0.258 3.873 -0.7295 -0.0940 -0.8362 43243TIP3 H186303 5.719 0.192 3.823 -0.0686 -0.3626 0.1407 43243TIP3 H286304 5.583 0.258 3.833 -1.0704 -2.2976 -0.2307 43244TIP3 OH286305 6.017 2.760 10.804 -0.0373 -0.0676 0.0105 43244TIP3 H186306 5.957 2.801 10.866 0.5210 -1.0524 1.2332 43244TIP3 H286307 5.996 2.666 10.808 1.2475 -0.3681 0.1082 43245TIP3 OH286308 2.848 3.859 11.796 0.1216 0.2558 -0.3845 43245TIP3 H186309 2.759 3.823 11.791 -0.3051 -0.1260 4.7905 43245TIP3 H286310 2.836 3.953 11.784 -1.3113 0.3651 1.3992 43246TIP3 OH286311 5.479 11.305 0.719 -0.0116 0.0234 0.7422 43246TIP3 H186312 5.392 11.324 0.684 0.1793 -0.2601 0.0889 43246TIP3 H286313 5.487 11.210 0.713 0.2794 0.0321 0.9612 43247TIP3 OH286314 11.287 9.456 9.157 0.1405 0.1701 0.0336 43247TIP3 H186315 11.322 9.408 9.232 0.5717 0.3288 -0.0656 43247TIP3 H286316 11.363 9.495 9.115 -0.2962 1.9847 0.8322 43248TIP3 OH286317 2.157 2.292 0.736 -0.6893 -0.1098 -0.1339 43248TIP3 H186318 2.243 2.328 0.713 -0.9286 -0.3786 -1.4917 43248TIP3 H286319 2.165 2.270 0.829 0.8350 -0.4863 -0.3217 43249TIP3 OH286320 8.312 3.878 2.557 -0.5154 0.1197 0.6882 43249TIP3 H186321 8.223 3.879 2.590 -0.5398 -0.8306 0.6927 43249TIP3 H286322 8.325 3.964 2.518 -0.6311 1.1065 2.7418 43250TIP3 OH286323 11.063 10.285 0.917 0.2647 -0.0483 0.1575 43250TIP3 H186324 11.030 10.374 0.907 1.6002 0.3829 -0.5930 43250TIP3 H286325 11.131 10.291 0.984 0.3939 -0.4922 0.0741 43251TIP3 OH286326 4.910 9.044 0.815 -0.0801 -0.0863 -0.0394 43251TIP3 H186327 4.894 9.125 0.767 3.1559 0.2574 -0.7532 43251TIP3 H286328 4.823 9.018 0.848 -1.2674 3.4861 0.0467 43252TIP3 OH286329 7.725 9.181 4.477 0.2236 0.2054 -0.6094 43252TIP3 H186330 7.712 9.166 4.570 2.3444 -0.2926 -0.3485 43252TIP3 H286331 7.652 9.238 4.452 -1.8501 -1.6682 0.7460 43253TIP3 OH286332 10.959 1.703 3.123 -0.4302 -0.0132 -0.3654 43253TIP3 H186333 11.021 1.660 3.064 0.9467 0.0501 0.9670 43253TIP3 H286334 10.904 1.756 3.066 0.3518 -0.5542 -1.6617 43254TIP3 OH286335 3.186 11.220 11.782 0.1543 0.1269 0.2487 43254TIP3 H186336 3.113 11.268 11.743 -0.0174 0.2114 0.6730 43254TIP3 H286337 3.146 11.166 11.850 0.5462 0.5481 0.8223 43255TIP3 OH286338 1.515 6.927 9.689 0.2809 -0.1987 -0.2621 43255TIP3 H186339 1.493 6.948 9.780 1.1978 1.0470 -0.3080 43255TIP3 H286340 1.432 6.901 9.650 -0.2739 0.0353 0.7234 43256TIP3 OH286341 6.411 11.120 0.191 0.2420 0.2074 -0.4618 43256TIP3 H186342 6.468 11.142 0.265 -0.7667 -1.3050 0.8620 43256TIP3 H286343 6.468 11.075 0.129 1.0325 1.1697 -0.4588 43257TIP3 OH286344 10.793 8.931 0.179 -0.2075 0.6521 0.4133 43257TIP3 H186345 10.815 8.924 0.086 -5.0086 -1.2360 -0.8794 43257TIP3 H286346 10.819 8.847 0.216 -0.2638 0.5507 0.2249 43258TIP3 OH286347 3.384 5.634 11.874 -0.2515 0.5501 0.0042 43258TIP3 H186348 3.399 5.550 11.832 -2.0627 0.0444 0.2767 43258TIP3 H286349 3.458 5.645 11.934 1.1373 0.1975 -1.5741 43259TIP3 OH286350 10.254 4.831 1.666 -0.9042 0.0135 -0.2146 43259TIP3 H186351 10.313 4.870 1.602 -1.2344 -2.2354 -2.0444 43259TIP3 H286352 10.196 4.775 1.614 -1.6941 -1.3486 1.9714 43260TIP3 OH286353 4.433 0.771 3.502 0.2048 -0.7983 -0.1922 43260TIP3 H186354 4.360 0.731 3.454 1.0986 -2.3579 -0.3179 43260TIP3 H286355 4.444 0.857 3.462 -1.4113 -0.6153 -0.3178 43261TIP3 OH286356 10.558 4.898 3.955 0.1057 -0.2576 -0.3407 43261TIP3 H186357 10.479 4.893 3.902 -0.0481 -0.5062 -0.0907 43261TIP3 H286358 10.527 4.901 4.045 0.3647 0.2754 -0.2666 43262TIP3 OH286359 5.828 6.079 12.870 0.4243 -0.4427 0.0036 43262TIP3 H186360 5.868 6.103 12.954 -1.7450 -1.7787 1.5335 43262TIP3 H286361 5.809 5.986 12.878 0.9955 -0.8149 -2.3862 43263TIP3 OH286362 11.677 8.620 11.437 -0.2477 0.1214 -0.0764 43263TIP3 H186363 11.653 8.678 11.365 -1.4684 -0.3335 -0.0629 43263TIP3 H286364 11.637 8.660 11.514 1.2792 0.7499 0.4210 43264TIP3 OH286365 5.066 11.764 10.588 0.2236 0.5642 -0.5019 43264TIP3 H186366 5.018 11.757 10.670 1.6075 1.8098 0.4652 43264TIP3 H286367 5.090 11.674 10.567 1.0940 0.3453 1.2662 43265TIP3 OH286368 0.693 1.497 0.512 -0.0642 0.0680 -0.0640 43265TIP3 H186369 0.736 1.451 0.584 1.5519 0.3386 -0.7964 43265TIP3 H286370 0.756 1.492 0.440 -1.3617 0.3751 -1.2515 43266TIP3 OH286371 3.354 4.070 12.937 0.6447 0.7263 -0.0701 43266TIP3 H186372 3.285 4.127 12.970 -1.3220 -1.7554 0.4489 43266TIP3 H286373 3.336 4.064 12.843 -0.5487 -0.6502 0.1987 43267TIP3 OH286374 8.734 2.918 11.808 -0.4887 -0.5456 -0.2799 43267TIP3 H186375 8.745 2.891 11.716 0.3785 1.0168 -0.6637 43267TIP3 H286376 8.782 2.852 11.858 0.6479 -0.3863 -1.1117 43268TIP3 OH286377 0.190 8.495 0.323 0.1198 0.3766 0.3271 43268TIP3 H186378 0.115 8.547 0.353 -0.9118 -0.9868 0.2225 43268TIP3 H286379 0.213 8.533 0.238 -0.9996 0.3116 -0.0271 43269TIP3 OH286380 9.363 7.447 2.507 -0.7801 0.2935 -0.1569 43269TIP3 H186381 9.269 7.439 2.494 -1.1762 0.6866 1.9925 43269TIP3 H286382 9.401 7.375 2.457 -2.2111 0.0934 -1.0033 43270TIP3 OH286383 3.361 3.443 1.519 -0.3296 -0.0327 -0.1417 43270TIP3 H186384 3.446 3.464 1.479 -0.1010 -3.3450 -1.7902 43270TIP3 H286385 3.382 3.420 1.609 0.7053 -1.3654 -0.6762 43271TIP3 OH286386 9.332 6.161 1.552 0.2246 -0.1018 0.2623 43271TIP3 H186387 9.347 6.085 1.496 0.6800 -1.5337 2.2405 43271TIP3 H286388 9.240 6.183 1.538 -0.3967 -2.1059 0.9038 43272TIP3 OH286389 2.055 9.114 11.656 0.0759 -0.4035 0.2593 43272TIP3 H186390 1.983 9.173 11.681 -0.1275 -0.2549 -0.6483 43272TIP3 H286391 2.045 9.039 11.715 -1.5819 -0.9401 -0.6199 43273TIP3 OH286392 4.886 4.994 10.806 -0.0815 -0.3658 0.4452 43273TIP3 H186393 4.895 4.899 10.818 -1.2254 -0.4025 1.1698 43273TIP3 H286394 4.905 5.030 10.893 0.7062 0.1025 0.0852 43274TIP3 OH286395 9.690 7.122 12.898 0.2392 0.3501 0.6970 43274TIP3 H186396 9.690 7.044 12.843 0.6750 -0.1882 1.4289 43274TIP3 H286397 9.772 7.167 12.878 -0.2926 0.9533 -0.1663 43275TIP3 OH286398 6.041 2.812 9.236 -0.1850 -0.8269 -0.3501 43275TIP3 H186399 5.982 2.843 9.167 -1.9629 0.7473 1.7322 43275TIP3 H286400 6.126 2.847 9.212 -1.3374 2.2761 -0.2915 43276TIP3 OH286401 6.773 5.570 11.355 -0.1411 -0.1980 0.0109 43276TIP3 H186402 6.697 5.565 11.414 0.2131 -1.1035 0.4092 43276TIP3 H286403 6.843 5.525 11.402 0.4285 -0.0561 -0.6878 43277TIP3 OH286404 11.416 8.801 9.728 -0.1002 0.3506 -0.2461 43277TIP3 H186405 11.468 8.730 9.766 -0.4872 0.7827 1.1501 43277TIP3 H286406 11.411 8.867 9.797 -0.3482 1.4308 -1.2702 43278TIP3 OH286407 9.668 1.783 12.335 -0.1755 -0.3716 -0.2088 43278TIP3 H186408 9.733 1.735 12.387 -0.6208 -1.0901 -0.3116 43278TIP3 H286409 9.720 1.838 12.277 0.3371 -0.1608 0.4363 43279TIP3 OH286410 3.562 10.487 9.904 0.7972 0.1060 0.4226 43279TIP3 H186411 3.550 10.396 9.932 -1.4084 0.3985 0.6274 43279TIP3 H286412 3.575 10.482 9.810 -1.5996 -0.3610 0.0449 43280TIP3 OH286413 7.426 7.158 11.838 0.4365 0.0859 -0.2900 43280TIP3 H186414 7.390 7.069 11.830 -0.5447 0.4510 -0.0896 43280TIP3 H286415 7.511 7.146 11.879 0.3054 -0.7695 -0.2477 43281TIP3 OH286416 7.603 7.499 10.494 0.2197 -0.5818 0.4625 43281TIP3 H186417 7.568 7.486 10.582 -1.6720 -1.5256 -0.3775 43281TIP3 H286418 7.563 7.429 10.442 -0.3039 1.1455 -1.5652 43282TIP3 OH286419 1.393 8.284 7.969 -0.3176 -0.4582 0.5503 43282TIP3 H186420 1.479 8.271 7.930 -0.2446 1.6989 -0.1618 43282TIP3 H286421 1.331 8.266 7.899 -0.2798 0.9781 0.1050 43283TIP3 OH286422 4.058 0.623 11.917 0.5123 0.1679 -0.2501 43283TIP3 H186423 3.992 0.644 11.851 -2.0143 -0.4437 1.9008 43283TIP3 H286424 4.039 0.682 11.990 2.8226 0.4327 0.2132 43284TIP3 OH286425 8.185 9.617 1.143 -0.7126 0.3236 0.0406 43284TIP3 H186426 8.237 9.582 1.071 0.4165 1.0775 0.4666 43284TIP3 H286427 8.204 9.560 1.217 1.0785 1.7195 0.7185 43285TIP3 OH286428 11.094 10.485 8.404 -0.7306 -0.5292 -0.2010 43285TIP3 H186429 11.089 10.576 8.375 1.6591 -0.9189 -2.1527 43285TIP3 H286430 11.159 10.486 8.474 1.2821 -0.9740 -1.9372 43286TIP3 OH286431 1.286 3.539 0.047 -0.3802 -0.0490 -0.2279 43286TIP3 H186432 1.337 3.493 0.113 -2.3688 -1.7032 0.2807 43286TIP3 H286433 1.200 3.496 0.049 -0.9850 0.8374 -2.8355 43287TIP3 OH286434 6.587 5.756 4.848 -0.5875 0.0612 -0.2136 43287TIP3 H186435 6.550 5.845 4.855 -1.3212 -0.3519 1.6631 43287TIP3 H286436 6.665 5.767 4.794 -1.1433 1.6879 -0.7659 43288TIP3 OH286437 1.270 10.656 9.878 0.1009 -0.3256 0.3144 43288TIP3 H186438 1.312 10.675 9.794 1.6023 -0.3210 1.0451 43288TIP3 H286439 1.250 10.563 9.875 1.8564 -0.7440 0.6631 43289TIP3 OH286440 5.267 1.661 11.485 -0.3450 0.2622 -0.0924 43289TIP3 H186441 5.213 1.648 11.564 -1.4193 2.6995 -0.3393 43289TIP3 H286442 5.206 1.650 11.413 0.4492 -1.0562 -0.6043 43290TIP3 OH286443 10.420 11.487 10.397 0.3399 -0.0836 0.3405 43290TIP3 H186444 10.474 11.443 10.332 -0.3327 0.0881 -0.3494 43290TIP3 H286445 10.377 11.558 10.349 2.1673 2.0220 1.6318 43291TIP3 OH286446 0.326 2.093 12.273 -0.2122 0.0941 0.1532 43291TIP3 H186447 0.402 2.065 12.222 0.5451 2.6132 -0.2749 43291TIP3 H286448 0.358 2.169 12.322 -2.1497 0.4662 0.9100 43292TIP3 OH286449 9.411 10.281 4.541 0.1901 0.1556 -0.4003 43292TIP3 H186450 9.429 10.334 4.619 -0.9669 0.5900 -0.4117 43292TIP3 H286451 9.457 10.325 4.470 1.7177 -0.5444 0.0978 43293TIP3 OH286452 3.064 6.152 8.982 -0.0065 0.6724 -0.7152 43293TIP3 H186453 3.050 6.109 8.898 0.8600 -1.1613 0.0261 43293TIP3 H286454 2.992 6.122 9.037 0.3557 0.5301 -0.3150 43294TIP3 OH286455 10.322 0.138 1.121 1.0683 0.4517 -0.2419 43294TIP3 H186456 10.267 0.205 1.080 -0.8079 0.1607 1.5913 43294TIP3 H286457 10.343 0.077 1.050 -0.7343 0.7806 -1.1158 43295TIP3 OH286458 0.761 5.058 0.463 -0.1468 0.1373 0.2854 43295TIP3 H186459 0.750 5.153 0.464 -0.9460 0.0800 -1.0209 43295TIP3 H286460 0.846 5.044 0.421 -1.2101 0.2454 -2.0558 43296TIP3 OH286461 9.186 7.754 2.192 0.0827 0.0587 -0.2636 43296TIP3 H186462 9.171 7.849 2.190 0.2558 0.0966 -2.7927 43296TIP3 H286463 9.099 7.716 2.178 0.4450 -0.0293 -2.5559 43297TIP3 OH286464 10.372 11.505 8.937 0.1492 -0.2149 -0.0988 43297TIP3 H186465 10.437 11.575 8.934 -1.7996 1.7292 -0.0030 43297TIP3 H286466 10.362 11.477 8.846 2.0749 -1.5593 0.0514 43298TIP3 OH286467 4.996 3.486 1.674 0.3408 -0.3969 0.4064 43298TIP3 H186468 5.028 3.484 1.584 -0.3936 -0.1846 0.1336 43298TIP3 H286469 5.070 3.455 1.726 0.4386 -1.5418 -0.3634 43299TIP3 OH286470 1.423 8.382 10.645 0.0608 0.2857 0.0793 43299TIP3 H186471 1.419 8.377 10.549 0.6368 0.7755 0.0285 43299TIP3 H286472 1.378 8.463 10.667 1.8323 1.3088 0.0703 43300TIP3 OH286473 0.143 9.885 3.935 -0.0662 0.3923 -0.3479 43300TIP3 H186474 0.165 9.967 3.980 0.5855 0.1678 -0.2329 43300TIP3 H286475 0.068 9.851 3.983 -1.6163 1.8801 -1.6161 43301TIP3 OH286476 3.169 0.930 1.606 0.6213 0.2720 -0.3759 43301TIP3 H186477 3.222 0.991 1.554 1.4587 -0.1903 -0.0968 43301TIP3 H286478 3.215 0.847 1.598 -0.2217 -0.2083 -0.3241 43302TIP3 OH286479 1.741 5.399 0.458 0.4055 -0.0465 -0.0068 43302TIP3 H186480 1.673 5.463 0.480 0.6409 0.0082 0.5860 43302TIP3 H286481 1.758 5.413 0.365 -0.9625 -0.6019 -0.3559 43303TIP3 OH286482 3.526 5.148 1.150 -0.3504 -0.4268 -0.3184 43303TIP3 H186483 3.559 5.202 1.222 2.0148 -0.5080 -1.2580 43303TIP3 H286484 3.453 5.198 1.114 -0.4550 0.4364 1.0298 43304TIP3 OH286485 1.935 8.699 2.490 -0.4325 -0.0432 -0.2514 43304TIP3 H186486 1.856 8.647 2.473 0.4099 -1.0274 -1.3478 43304TIP3 H286487 1.968 8.721 2.403 -1.2284 3.1452 0.1437 43305TIP3 OH286488 0.265 10.618 2.154 -0.3992 -0.1915 0.1553 43305TIP3 H186489 0.253 10.563 2.231 -0.9136 -0.1421 0.1131 43305TIP3 H286490 0.180 10.660 2.141 -0.6675 -1.0553 -1.0856 43306TIP3 OH286491 10.237 11.638 0.759 -0.0846 -0.2188 0.0646 43306TIP3 H186492 10.281 11.564 0.801 0.8525 0.3861 0.1683 43306TIP3 H286493 10.236 11.707 0.826 -0.4959 0.0386 -0.2012 43307TIP3 OH286494 11.426 10.640 9.123 -0.3435 -0.4820 -0.2210 43307TIP3 H186495 11.356 10.657 9.060 0.6042 0.9464 -0.9413 43307TIP3 H286496 11.488 10.585 9.076 -0.7411 -1.3711 0.2677 43308TIP3 OH286497 4.948 6.282 1.034 0.9231 -0.6366 -0.1068 43308TIP3 H186498 5.036 6.252 1.056 0.4868 -0.3041 2.3958 43308TIP3 H286499 4.961 6.368 0.993 1.7615 -0.8385 -0.2806 43309TIP3 OH286500 1.856 5.699 3.493 0.4214 -0.2533 0.2185 43309TIP3 H186501 1.924 5.745 3.443 1.4784 -0.7637 1.1531 43309TIP3 H286502 1.872 5.606 3.476 -0.3112 -0.3702 0.1295 43310TIP3 OH286503 6.328 2.213 10.569 -0.1046 0.0511 0.0887 43310TIP3 H186504 6.241 2.193 10.603 0.2876 1.1644 1.8517 43310TIP3 H286505 6.313 2.245 10.480 -1.2876 -1.6589 -0.3619 43311TIP3 OH286506 1.756 4.031 2.278 0.1916 0.1517 -0.3592 43311TIP3 H186507 1.742 3.974 2.202 -0.1188 -1.4767 0.8592 43311TIP3 H286508 1.816 3.982 2.335 0.9022 1.5959 0.2045 43312TIP3 OH286509 0.209 6.588 3.354 -0.2497 0.4783 0.2649 43312TIP3 H186510 0.188 6.558 3.265 -3.3194 -1.3237 1.4630 43312TIP3 H286511 0.170 6.675 3.359 1.2408 1.2321 -0.5538 43313TIP3 OH286512 0.229 0.634 9.340 -0.1769 -0.5723 0.0878 43313TIP3 H186513 0.247 0.647 9.433 -0.2066 -0.8727 0.1376 43313TIP3 H286514 0.143 0.593 9.338 -1.6086 2.1959 -0.2056 43314TIP3 OH286515 3.071 5.067 8.405 -0.8990 0.4070 0.2409 43314TIP3 H186516 3.037 5.012 8.335 0.1230 0.4339 -0.3031 43314TIP3 H286517 3.075 5.155 8.366 1.4165 0.1048 -0.3408 43315TIP3 OH286518 8.061 11.009 0.042 0.2707 -0.0113 -0.4670 43315TIP3 H186519 8.107 10.997 -0.041 -1.5173 0.5500 -1.6139 43315TIP3 H286520 8.094 11.092 0.076 1.5243 -0.5843 -0.2366 43316TIP3 OH286521 6.009 2.106 11.309 -0.7142 0.2460 -0.1597 43316TIP3 H186522 5.924 2.138 11.338 -1.6825 0.0776 -2.5953 43316TIP3 H286523 5.990 2.022 11.267 0.9753 -0.8164 1.0731 43317TIP3 OH286524 10.607 2.298 3.294 -0.0123 1.1048 -0.1722 43317TIP3 H186525 10.617 2.242 3.371 0.0895 2.8400 1.1560 43317TIP3 H286526 10.565 2.242 3.228 -1.2844 -0.0901 1.5698 43318TIP3 OH286527 9.774 8.059 9.740 -1.0082 0.1971 -0.3292 43318TIP3 H186528 9.725 8.140 9.724 -1.2984 0.0097 -0.3838 43318TIP3 H286529 9.723 8.012 9.805 -0.3313 0.5089 0.4426 43319TIP3 OH286530 3.430 4.254 3.072 0.1596 -0.0112 0.3042 43319TIP3 H186531 3.524 4.235 3.081 0.0887 -1.3109 -1.2698 43319TIP3 H286532 3.426 4.322 3.004 -0.0283 0.3025 0.6264 43320TIP3 OH286533 5.733 8.686 10.284 0.5031 -0.3459 0.7836 43320TIP3 H186534 5.726 8.591 10.296 0.8490 -0.5122 -0.1618 43320TIP3 H286535 5.821 8.707 10.316 -0.4095 0.0749 3.2108 43321TIP3 OH286536 11.156 8.382 12.768 0.5794 -0.5046 -0.6637 43321TIP3 H186537 11.081 8.322 12.767 -0.7807 1.0603 1.0945 43321TIP3 H286538 11.217 8.343 12.831 0.9484 -1.3842 -1.5302 43322TIP3 OH286539 10.091 6.474 0.991 -0.3970 0.6166 0.4521 43322TIP3 H186540 10.072 6.546 1.052 1.4404 1.0142 0.6078 43322TIP3 H286541 10.168 6.504 0.943 -0.8935 -0.3558 -1.0109 43323TIP3 OH286542 9.939 5.352 2.534 -0.1001 0.4523 0.3513 43323TIP3 H186543 9.971 5.432 2.575 -1.3108 -0.1499 2.6374 43323TIP3 H286544 9.856 5.378 2.494 -0.4526 0.3739 1.0216 43324TIP3 OH286545 9.781 3.828 10.947 0.0403 -0.2337 -0.5412 43324TIP3 H186546 9.699 3.811 10.902 -0.0880 2.6398 -1.6443 43324TIP3 H286547 9.847 3.825 10.878 -0.0669 3.4972 -1.0463 43325TIP3 OH286548 11.383 5.370 12.358 -0.2004 1.0240 -0.1985 43325TIP3 H186549 11.426 5.305 12.413 0.1174 0.9379 -0.5442 43325TIP3 H286550 11.403 5.454 12.400 -0.8083 0.8918 0.3799 43326TIP3 OH286551 4.249 7.160 11.514 -0.2937 -0.4063 -0.1099 43326TIP3 H186552 4.322 7.209 11.475 1.1715 -1.0699 1.6653 43326TIP3 H286553 4.186 7.227 11.538 -0.2962 0.1933 -1.6327 43327TIP3 OH286554 11.082 5.630 9.832 0.2551 -0.3069 -0.3321 43327TIP3 H186555 11.059 5.635 9.739 -3.7619 -1.8543 0.3519 43327TIP3 H286556 11.000 5.648 9.878 1.4370 -2.1742 2.8397 43328TIP3 OH286557 8.787 11.497 9.375 -0.5659 -0.1289 -0.3078 43328TIP3 H186558 8.737 11.455 9.446 0.5480 -0.5486 0.2543 43328TIP3 H286559 8.768 11.444 9.298 -0.4146 -0.7350 0.0621 43329TIP3 OH286560 5.685 2.892 12.066 0.4875 -0.3566 0.5039 43329TIP3 H186561 5.638 2.911 12.147 -0.1482 -1.6603 0.4574 43329TIP3 H286562 5.726 2.975 12.043 0.8645 -0.0125 2.2646 43330TIP3 OH286563 5.898 3.471 3.329 0.0794 0.2031 0.3349 43330TIP3 H186564 5.888 3.534 3.400 -1.4675 0.9696 -0.5023 43330TIP3 H286565 5.912 3.525 3.251 -0.5686 -0.4867 -0.2881 43331TIP3 OH286566 1.044 4.116 12.752 0.2765 0.1887 0.1914 43331TIP3 H186567 1.078 4.027 12.760 1.3862 0.6285 0.6564 43331TIP3 H286568 1.023 4.142 12.841 -1.4309 -0.1068 -0.1049 43332TIP3 OH286569 4.544 0.174 0.793 -0.0777 0.2330 -0.1578 43332TIP3 H186570 4.514 0.089 0.828 2.3463 -0.3692 0.6848 43332TIP3 H286571 4.542 0.233 0.869 -0.1484 0.4561 -0.3337 43333TIP3 OH286572 4.666 7.240 12.707 -0.2727 0.2359 -0.2368 43333TIP3 H186573 4.750 7.285 12.700 -0.5939 0.9796 0.6422 43333TIP3 H286574 4.635 7.234 12.616 0.6274 0.1256 -0.5471 43334TIP3 OH286575 10.754 2.043 3.483 0.3197 -0.0185 0.3178 43334TIP3 H186576 10.833 2.092 3.460 1.4818 -1.9260 -0.0026 43334TIP3 H286577 10.747 2.051 3.578 0.9998 0.0440 0.3659 43335TIP3 OH286578 6.616 3.300 4.579 -0.4450 0.5510 0.1293 43335TIP3 H186579 6.546 3.235 4.582 -0.0675 0.0868 -0.7766 43335TIP3 H286580 6.622 3.333 4.668 -0.4293 -0.8744 0.6802 43336TIP3 OH286581 3.259 9.703 11.339 0.9537 0.1961 -0.1653 43336TIP3 H186582 3.189 9.768 11.337 0.9123 0.3244 2.2645 43336TIP3 H286583 3.304 9.719 11.423 1.9448 -1.8644 -0.2442 43337TIP3 OH286584 4.960 6.273 8.505 0.2750 -0.1820 -0.5042 43337TIP3 H186585 4.864 6.280 8.510 0.2876 -0.0248 -0.4969 43337TIP3 H286586 4.991 6.363 8.505 0.4852 -0.2439 0.6597 43338TIP3 OH286587 5.724 8.598 2.266 -0.1597 -0.3731 0.0019 43338TIP3 H186588 5.688 8.569 2.183 -2.9024 -0.7029 1.2031 43338TIP3 H286589 5.755 8.518 2.309 2.0344 -0.1085 -0.9612 43339TIP3 OH286590 2.995 7.312 2.259 0.4001 0.3827 0.3760 43339TIP3 H186591 2.992 7.339 2.168 -1.5689 -0.2741 0.2105 43339TIP3 H286592 3.087 7.287 2.274 0.2955 -1.8557 -2.1258 43340TIP3 OH286593 7.290 0.948 12.901 0.7247 -0.6394 0.2359 43340TIP3 H186594 7.379 0.965 12.931 1.2801 -1.8388 -0.6343 43340TIP3 H286595 7.291 0.856 12.875 -0.1060 -0.0976 -1.9561 43341TIP3 OH286596 0.029 9.631 2.096 -0.1907 -0.3390 -0.0957 43341TIP3 H186597 -0.045 9.577 2.069 -0.8185 -0.0591 0.9871 43341TIP3 H286598 0.033 9.701 2.031 -1.4580 0.1497 0.3180 43342TIP3 OH286599 11.124 11.467 8.109 -0.3364 -0.6934 0.3158 43342TIP3 H186600 11.100 11.440 8.197 0.1479 -2.7981 -0.1532 43342TIP3 H286601 11.216 11.494 8.116 -0.5638 0.0357 0.6075 43343TIP3 OH286602 3.524 7.352 10.074 0.1712 -0.1535 -0.4191 43343TIP3 H186603 3.480 7.407 10.009 -0.5217 -1.7529 -1.3638 43343TIP3 H286604 3.573 7.289 10.022 -0.4215 -1.4875 0.6003 43344TIP3 OH286605 4.084 5.610 1.248 0.4504 -0.3303 -0.7145 43344TIP3 H186606 4.045 5.579 1.167 -0.7692 0.1820 -0.3399 43344TIP3 H286607 4.095 5.704 1.236 1.6492 -0.4728 -0.8360 43345TIP3 OH286608 9.979 7.995 1.556 0.1145 0.0140 0.0873 43345TIP3 H186609 9.907 7.996 1.620 0.0957 0.9332 0.0769 43345TIP3 H286610 10.053 8.033 1.604 0.3928 -0.2623 -0.1230 43346TIP3 OH286611 2.236 10.358 0.431 -0.2344 0.3339 0.3532 43346TIP3 H186612 2.291 10.434 0.450 0.4332 -0.1987 0.6005 43346TIP3 H286613 2.298 10.286 0.422 -0.6926 0.1372 -1.7001 43347TIP3 OH286614 11.276 8.025 12.551 0.2722 -0.5698 0.0228 43347TIP3 H186615 11.244 7.941 12.517 0.2600 -1.6690 2.5781 43347TIP3 H286616 11.316 8.004 12.635 -0.6689 2.1049 1.2577 43348TIP3 OH286617 2.382 6.808 1.351 -0.5693 -0.2310 0.1581 43348TIP3 H186618 2.356 6.717 1.335 0.0378 -0.3015 -0.4931 43348TIP3 H286619 2.459 6.821 1.295 0.4008 0.1669 1.5238 43349TIP3 OH286620 7.523 7.095 12.925 0.2309 -0.4767 0.6407 43349TIP3 H186621 7.482 7.123 12.843 -0.5317 -0.2813 1.0765 43349TIP3 H286622 7.462 7.123 12.993 1.6435 0.8470 1.4135 43350TIP3 OH286623 10.120 1.933 0.778 0.4348 0.0430 0.0501 43350TIP3 H186624 10.119 1.837 0.779 1.0276 0.0300 0.7332 43350TIP3 H286625 10.198 1.956 0.727 1.0782 0.1241 1.0214 43351TIP3 OH286626 10.298 1.094 3.760 -0.1301 0.2584 -0.3587 43351TIP3 H186627 10.336 1.091 3.848 -0.3927 1.6714 -0.1763 43351TIP3 H286628 10.372 1.110 3.702 -0.1179 0.5757 -0.2584 43352TIP3 OH286629 6.819 1.080 8.792 -0.0269 0.2108 0.8462 43352TIP3 H186630 6.907 1.107 8.819 0.6309 -2.5013 1.7288 43352TIP3 H286631 6.832 1.036 8.708 -0.8133 1.0779 0.2408 43353TIP3 OH286632 11.673 4.779 2.047 -0.2452 0.4360 -1.0488 43353TIP3 H186633 11.666 4.850 2.112 2.4650 -0.0515 -0.1167 43353TIP3 H286634 11.731 4.814 1.979 1.7009 -1.0310 -0.2326 43354TIP3 OH286635 4.874 9.204 12.611 -0.2188 -0.5073 -0.5471 43354TIP3 H186636 4.907 9.176 12.526 2.2742 0.1929 0.0974 43354TIP3 H286637 4.859 9.298 12.601 2.0411 0.0002 0.2629 43355TIP3 OH286638 7.422 10.749 11.395 -0.3281 -0.0896 0.5130 43355TIP3 H186639 7.495 10.689 11.413 -0.4077 -0.3011 0.1457 43355TIP3 H286640 7.442 10.827 11.447 -0.1258 -0.3584 0.8474 43356TIP3 OH286641 5.808 8.076 12.674 0.0487 -0.5693 0.5858 43356TIP3 H186642 5.810 8.132 12.597 1.3762 0.5322 1.3716 43356TIP3 H286643 5.743 8.009 12.654 0.6130 -0.5252 -1.6235 43357TIP3 OH286644 11.576 1.876 1.537 -0.1647 0.5220 -0.2772 43357TIP3 H186645 11.562 1.907 1.447 2.3658 2.4247 -0.1199 43357TIP3 H286646 11.575 1.780 1.529 2.3499 0.5693 -2.8264 43358TIP3 OH286647 3.619 7.744 8.695 -0.5093 -0.4626 -0.0683 43358TIP3 H186648 3.649 7.740 8.604 -0.8017 -1.8063 -0.1155 43358TIP3 H286649 3.526 7.764 8.689 -0.3489 0.3384 -0.0223 43359TIP3 OH286650 6.105 4.206 12.556 0.6454 0.4066 0.2332 43359TIP3 H186651 6.026 4.258 12.543 0.6046 -0.0050 -1.3235 43359TIP3 H286652 6.160 4.227 12.481 1.4705 -0.3109 0.6203 43360TIP3 OH286653 10.137 1.256 8.358 0.1785 -0.1708 0.1156 43360TIP3 H186654 10.164 1.266 8.267 -1.5425 2.3766 -0.2124 43360TIP3 H286655 10.219 1.252 8.407 1.1287 -0.9656 -1.4658 43361TIP3 OH286656 2.423 5.832 11.916 -0.8409 0.5055 0.2062 43361TIP3 H186657 2.507 5.863 11.950 -1.0254 2.0833 -0.6414 43361TIP3 H286658 2.376 5.799 11.992 0.7943 -1.1048 0.5947 43362TIP3 OH286659 0.887 4.682 3.265 0.5454 -0.6027 -0.5390 43362TIP3 H186660 0.903 4.677 3.360 -1.5890 0.1322 -0.0892 43362TIP3 H286661 0.800 4.721 3.257 0.8806 -0.1720 -2.8395 43363TIP3 OH286662 3.028 5.101 4.885 -0.4397 0.0230 -0.2229 43363TIP3 H186663 2.987 5.081 4.801 -0.8442 0.0644 -0.0406 43363TIP3 H286664 2.994 5.034 4.945 -0.7169 0.4214 0.0695 43364TIP3 OH286665 9.474 5.838 9.766 -0.8438 0.3057 -0.0827 43364TIP3 H186666 9.427 5.795 9.696 1.2450 -2.0272 -0.2133 43364TIP3 H286667 9.539 5.893 9.722 0.5141 -1.2125 -0.0871 43365TIP3 OH286668 7.911 10.837 4.118 -0.0306 0.4406 -0.2340 43365TIP3 H186669 7.961 10.910 4.154 0.4348 1.1591 -2.1682 43365TIP3 H286670 7.838 10.879 4.072 -0.1933 -0.3434 -0.7028 43366TIP3 OH286671 6.780 4.538 10.552 0.4645 0.1322 -0.4003 43366TIP3 H186672 6.855 4.581 10.511 0.1424 1.0795 -0.0169 43366TIP3 H286673 6.818 4.487 10.623 0.7157 0.8870 0.0128 43367TIP3 OH286674 8.420 11.881 2.086 0.3885 -0.1486 0.2085 43367TIP3 H186675 8.433 11.800 2.036 0.0869 -0.7554 1.0881 43367TIP3 H286676 8.326 11.897 2.081 0.5509 0.6160 -0.6493 43368TIP3 OH286677 9.963 10.792 3.189 -0.7914 -0.1275 -0.6448 43368TIP3 H186678 9.981 10.878 3.226 -3.0797 0.3791 -0.5704 43368TIP3 H286679 9.997 10.797 3.099 -2.4301 1.4872 -1.2138 43369TIP3 OH286680 1.751 2.902 12.211 -0.4921 -0.4542 -0.5379 43369TIP3 H186681 1.781 2.992 12.197 0.1884 -0.7491 -1.0841 43369TIP3 H286682 1.692 2.907 12.286 -2.3430 0.8425 -1.9627 43370TIP3 OH286683 9.453 1.240 1.804 -0.2115 0.4866 0.8641 43370TIP3 H186684 9.542 1.252 1.836 0.1992 0.0488 -0.0988 43370TIP3 H286685 9.398 1.258 1.881 0.6705 1.1873 1.3526 43371TIP3 OH286686 11.877 7.804 10.232 0.4575 -0.2266 0.2029 43371TIP3 H186687 11.915 7.793 10.144 0.7849 -1.8875 0.5159 43371TIP3 H286688 11.873 7.716 10.268 0.2116 0.4032 1.8301 43372TIP3 OH286689 1.713 6.242 8.632 0.5953 0.3277 -0.1502 43372TIP3 H186690 1.807 6.227 8.633 0.6533 0.6615 -0.3442 43372TIP3 H286691 1.688 6.235 8.540 0.0387 -2.0370 0.1179 43373TIP3 OH286692 9.277 5.852 12.177 0.0899 0.3023 0.3811 43373TIP3 H186693 9.310 5.940 12.198 1.8895 0.0485 -1.0865 43373TIP3 H286694 9.250 5.858 12.085 -2.1592 -0.0821 0.9621 43374TIP3 OH286695 0.781 4.097 9.635 -0.3084 -0.2739 0.3883 43374TIP3 H186696 0.716 4.031 9.655 0.9148 -1.5151 0.4199 43374TIP3 H286697 0.801 4.138 9.719 0.6237 -1.4993 0.7847 43375TIP3 OH286698 11.336 6.317 2.068 -0.0452 -0.4758 -0.2643 43375TIP3 H186699 11.326 6.353 2.156 -0.0651 0.8249 -0.7770 43375TIP3 H286700 11.413 6.362 2.033 0.4672 -1.5988 -0.6272 43376TIP3 OH286701 0.900 8.933 10.704 -0.1243 -0.6245 0.3422 43376TIP3 H186702 0.817 8.949 10.749 -1.2443 -1.4992 -1.3262 43376TIP3 H286703 0.906 8.838 10.699 1.7620 -0.6417 1.7497 43377TIP3 OH286704 4.452 1.242 9.162 0.0674 -0.2518 -0.0490 43377TIP3 H186705 4.517 1.184 9.201 2.0088 0.9510 -1.3284 43377TIP3 H286706 4.452 1.319 9.217 -0.3239 -0.2528 -0.0407 43378TIP3 OH286707 7.234 0.531 2.026 0.1872 -0.1628 -0.1315 43378TIP3 H186708 7.189 0.555 1.945 2.4092 0.5706 -1.2335 43378TIP3 H286709 7.185 0.456 2.059 -0.8842 -0.3886 -2.0732 43379TIP3 OH286710 9.433 4.044 3.046 -0.1436 -0.1786 -0.4402 43379TIP3 H186711 9.482 4.031 3.127 0.5326 3.0152 -0.2446 43379TIP3 H286712 9.364 3.976 3.050 1.6346 -2.0418 1.2874 43380TIP3 OH286713 6.148 1.144 1.417 -0.0988 0.3479 0.3922 43380TIP3 H186714 6.237 1.179 1.412 -0.1443 0.3653 -0.5938 43380TIP3 H286715 6.159 1.055 1.451 0.2418 0.5191 0.7408 43381TIP3 OH286716 8.849 6.696 2.984 -0.2278 0.4650 0.3949 43381TIP3 H186717 8.816 6.613 3.019 1.0998 0.3451 1.4306 43381TIP3 H286718 8.788 6.762 3.016 -1.6865 -0.1465 -0.9880 43382TIP3 OH286719 11.881 11.855 10.083 0.3386 0.1146 0.5366 43382TIP3 H186720 11.850 11.927 10.028 1.1307 1.0674 1.2947 43382TIP3 H286721 11.827 11.780 10.057 -1.0996 1.1782 0.3216 43383TIP3 OH286722 0.251 1.746 10.488 0.1920 -0.2053 0.1394 43383TIP3 H186723 0.204 1.820 10.525 1.1998 2.0771 -2.8135 43383TIP3 H286724 0.188 1.704 10.430 0.1418 -0.6865 0.5280 43384TIP3 OH286725 10.753 3.778 9.548 0.1595 -0.1396 0.1494 43384TIP3 H186726 10.839 3.735 9.549 0.0674 -0.4370 2.5287 43384TIP3 H286727 10.773 3.871 9.537 0.7129 -0.3079 -0.3097 43385TIP3 OH286728 3.316 10.539 0.229 0.2821 -0.2733 -0.6481 43385TIP3 H186729 3.345 10.489 0.306 -1.6400 -0.9170 -0.2920 43385TIP3 H286730 3.376 10.513 0.160 2.8072 1.1865 0.8477 43386TIP3 OH286731 10.971 6.800 10.477 -0.5229 0.4521 -0.4561 43386TIP3 H186732 10.956 6.895 10.476 -1.2753 0.3962 -3.1421 43386TIP3 H286733 10.897 6.764 10.428 -0.8350 -1.6823 1.4175 43387TIP3 OH286734 6.109 9.704 11.587 0.4502 -0.1725 0.2973 43387TIP3 H186735 6.183 9.647 11.565 0.6877 0.4709 -0.6647 43387TIP3 H286736 6.036 9.645 11.604 1.5900 -0.9574 3.1775 43388TIP3 OH286737 1.336 11.288 0.832 -0.1403 -0.1205 0.4400 43388TIP3 H186738 1.308 11.251 0.916 -0.5834 -2.1303 -0.5360 43388TIP3 H286739 1.396 11.222 0.796 1.4725 1.5458 -0.0322 43389TIP3 OH286740 10.086 7.229 3.054 0.4900 0.4614 -0.3398 43389TIP3 H186741 10.068 7.137 3.033 2.2916 0.4566 -2.1455 43389TIP3 H286742 10.000 7.269 3.061 -0.3242 -1.2441 -0.0761 43390TIP3 OH286743 8.684 11.262 1.939 0.2863 -0.2691 0.3773 43390TIP3 H186744 8.619 11.284 1.872 1.5426 0.5100 -0.6302 43390TIP3 H286745 8.682 11.335 1.999 0.9664 0.2888 -0.2544 43391TIP3 OH286746 6.539 10.956 12.745 -0.6144 0.0270 0.2279 43391TIP3 H186747 6.585 11.033 12.710 -4.9038 2.7307 -0.2074 43391TIP3 H286748 6.521 10.902 12.669 -1.0674 0.7208 -0.1743 43392TIP3 OH286749 4.329 1.620 10.160 0.9835 0.0889 0.2051 43392TIP3 H186750 4.316 1.688 10.093 0.6962 0.8926 1.0606 43392TIP3 H286751 4.275 1.547 10.130 -0.4509 1.0296 0.3627 43393TIP3 OH286752 5.815 1.665 4.040 -0.2326 -0.4290 -0.2257 43393TIP3 H186753 5.822 1.616 4.122 1.0265 -0.9781 -0.6491 43393TIP3 H286754 5.858 1.749 4.058 -0.1783 -0.4517 -0.2499 43394TIP3 OH286755 6.940 0.855 1.257 0.8368 0.5778 0.6316 43394TIP3 H186756 6.923 0.762 1.244 -0.7512 0.6642 1.7878 43394TIP3 H286757 7.006 0.876 1.192 1.4022 -1.3997 0.4926 43395TIP3 OH286758 6.084 8.853 1.437 0.3710 0.1433 -0.4662 43395TIP3 H186759 6.024 8.803 1.382 -0.0373 -0.3406 0.3923 43395TIP3 H286760 6.080 8.810 1.522 -0.5226 2.0372 0.5100 43396TIP3 OH286761 2.586 10.675 8.601 -0.5373 0.3136 -0.5800 43396TIP3 H186762 2.538 10.593 8.596 -0.7987 0.4619 -0.4925 43396TIP3 H286763 2.607 10.686 8.694 -1.6339 0.9922 -0.3983 43397TIP3 OH286764 7.711 6.802 9.853 0.1574 -0.0679 0.2647 43397TIP3 H186765 7.736 6.885 9.813 0.0847 0.8402 2.0147 43397TIP3 H286766 7.673 6.827 9.937 0.6030 -1.9021 1.0505 43398TIP3 OH286767 3.180 5.919 0.098 -0.2088 -0.6514 0.5830 43398TIP3 H186768 3.218 5.974 0.030 0.4881 -0.1549 1.3565 43398TIP3 H286769 3.093 5.956 0.114 0.0896 -0.0309 0.7931 43399TIP3 OH286770 4.951 3.858 0.381 0.5005 0.4505 0.4915 43399TIP3 H186771 4.959 3.821 0.293 -1.0692 0.5898 0.2646 43399TIP3 H286772 4.866 3.827 0.412 -0.2131 2.6250 0.8656 43400TIP3 OH286773 10.384 3.142 9.554 -0.2932 -0.0314 -0.0320 43400TIP3 H186774 10.431 3.076 9.503 1.1670 1.0321 -0.1061 43400TIP3 H286775 10.407 3.225 9.514 0.5738 0.8069 2.0629 43401TIP3 OH286776 8.951 1.995 8.735 -0.3167 -0.3177 -0.0530 43401TIP3 H186777 8.870 2.013 8.687 -0.7851 -0.0343 0.8195 43401TIP3 H286778 9.013 2.061 8.703 -0.2382 -0.9126 -1.1627 43402TIP3 OH286779 1.254 2.445 3.258 -0.3662 0.2185 -0.1125 43402TIP3 H186780 1.338 2.455 3.213 0.0833 0.3372 0.7331 43402TIP3 H286781 1.276 2.402 3.341 -1.4188 -1.7667 -0.7945 43403TIP3 OH286782 5.956 5.949 12.421 0.6663 0.0778 0.2146 43403TIP3 H186783 5.873 5.965 12.467 -0.1479 -0.4592 -1.0186 43403TIP3 H286784 6.023 5.981 12.481 -0.3026 -1.2220 2.0804 43404TIP3 OH286785 1.445 10.085 10.556 0.3926 -0.0698 0.5794 43404TIP3 H186786 1.483 10.126 10.479 -0.4226 -1.7062 -0.7738 43404TIP3 H286787 1.478 10.135 10.630 0.5953 2.0471 -0.8704 43405TIP3 OH286788 1.836 9.531 11.393 -0.6238 0.1957 -0.5081 43405TIP3 H186789 1.901 9.590 11.355 -0.6017 -0.5589 -1.6900 43405TIP3 H286790 1.871 9.443 11.377 -1.2398 -0.1793 0.1498 43406TIP3 OH286791 3.206 8.045 1.891 0.2154 -0.1532 0.0683 43406TIP3 H186792 3.226 7.953 1.877 0.4053 0.1916 -2.2502 43406TIP3 H286793 3.289 8.091 1.879 -0.3213 0.5220 -1.1838 43407TIP3 OH286794 7.440 0.212 9.899 0.1596 -0.2188 -0.6983 43407TIP3 H186795 7.477 0.153 9.965 -0.5121 -0.3256 -0.4071 43407TIP3 H286796 7.516 0.248 9.853 0.6194 -0.4496 -0.1272 43408TIP3 OH286797 3.368 6.668 11.387 0.0959 0.0066 0.1730 43408TIP3 H186798 3.370 6.639 11.296 1.2596 0.9954 -0.1382 43408TIP3 H286799 3.281 6.706 11.398 0.5100 1.3872 -1.0315 43409TIP3 OH286800 0.361 3.047 0.056 -0.6831 0.4903 -0.1883 43409TIP3 H186801 0.307 3.047 0.135 -1.9455 2.3144 -0.9732 43409TIP3 H286802 0.428 3.113 0.073 1.1985 -1.5258 0.6468 43410TIP3 OH286803 9.133 7.120 3.286 0.2463 -0.0401 0.1471 43410TIP3 H186804 9.046 7.144 3.252 1.0198 0.4393 -1.6023 43410TIP3 H286805 9.192 7.184 3.247 1.5268 -0.9680 0.5151 43411TIP3 OH286806 5.952 2.449 9.208 -0.0669 0.4473 0.1319 43411TIP3 H186807 5.964 2.501 9.287 -1.0864 -0.0961 0.6568 43411TIP3 H286808 5.915 2.366 9.238 0.6964 -0.2521 -0.7874 43412TIP3 OH286809 5.000 0.914 0.841 -0.1388 -0.1880 -0.0532 43412TIP3 H186810 5.058 0.884 0.771 0.0402 -1.6687 0.7045 43412TIP3 H286811 4.939 0.842 0.854 -0.9624 0.5867 0.4701 43413TIP3 OH286812 8.994 7.747 0.353 0.4962 0.2935 -0.0311 43413TIP3 H186813 8.981 7.676 0.290 -1.3417 0.2790 0.3041 43413TIP3 H286814 8.993 7.827 0.300 -0.7594 0.2626 -0.0861 43414TIP3 OH286815 8.963 11.703 9.348 -0.1591 -0.7560 0.0978 43414TIP3 H186816 9.043 11.663 9.382 -1.0878 -1.5664 1.4198 43414TIP3 H286817 8.911 11.629 9.317 -1.5753 -0.5549 1.8439 43415TIP3 OH286818 9.971 1.956 11.414 -0.3595 1.0493 -0.2419 43415TIP3 H186819 10.027 2.007 11.355 -0.4231 -0.9287 -2.1580 43415TIP3 H286820 10.029 1.927 11.483 0.6074 0.4750 -1.2638 43416TIP3 OH286821 7.957 4.154 4.621 -0.0097 -0.3204 0.0599 43416TIP3 H186822 7.912 4.164 4.705 0.1646 -0.2267 0.1428 43416TIP3 H286823 7.888 4.159 4.555 -0.1422 -0.3593 0.1959 43417TIP3 OH286824 7.657 8.685 3.851 -0.6046 -0.2247 -0.0941 43417TIP3 H186825 7.603 8.613 3.883 1.1331 -0.2336 3.1960 43417TIP3 H286826 7.747 8.656 3.866 0.2093 1.5488 -1.2728 43418TIP3 OH286827 9.227 3.452 12.088 -0.1960 -0.7347 0.0810 43418TIP3 H186828 9.172 3.494 12.154 -1.8826 -1.3924 -0.8440 43418TIP3 H286829 9.261 3.524 12.035 0.8096 -0.2362 1.3620 43419TIP3 OH286830 3.651 5.746 0.872 0.4761 0.0245 -0.3156 43419TIP3 H186831 3.702 5.666 0.858 -0.2695 -0.7183 0.9877 43419TIP3 H286832 3.676 5.775 0.959 -1.9051 -0.8830 0.7816 43420TIP3 OH286833 8.647 0.737 11.909 0.1819 -0.3765 0.2563 43420TIP3 H186834 8.647 0.744 11.814 0.4273 -1.6485 0.1509 43420TIP3 H286835 8.625 0.645 11.927 -2.2472 0.3487 1.4799 43421TIP3 OH286836 4.622 8.424 0.125 0.3578 -0.4724 0.1531 43421TIP3 H186837 4.583 8.485 0.062 -4.0075 -3.1393 -0.1349 43421TIP3 H286838 4.634 8.476 0.204 -2.3326 1.1028 -0.3342 43422TIP3 OH286839 0.702 9.203 1.038 -0.2578 0.4101 0.2046 43422TIP3 H186840 0.755 9.248 1.104 2.3758 -0.9014 -0.8736 43422TIP3 H286841 0.698 9.264 0.965 0.0705 0.3742 0.1571 43423TIP3 OH286842 7.069 10.662 7.948 -0.3788 -0.4784 0.2301 43423TIP3 H186843 7.077 10.659 8.043 0.6161 -0.9687 0.1358 43423TIP3 H286844 7.094 10.575 7.918 -2.7149 -1.0354 -0.3676 43424TIP3 OH286845 2.254 6.769 12.455 0.3160 -0.1932 -0.2092 43424TIP3 H186846 2.250 6.740 12.364 1.7231 -0.6219 -0.1638 43424TIP3 H286847 2.327 6.719 12.493 0.4755 0.7870 0.8454 43425TIP3 OH286848 2.807 7.943 2.825 -0.1128 0.1469 -0.1586 43425TIP3 H186849 2.767 7.960 2.740 0.8260 0.8153 -0.4832 43425TIP3 H286850 2.735 7.951 2.888 -0.5842 0.8112 -0.7748 43426TIP3 OH286851 10.515 5.385 8.608 -0.1625 1.3069 0.8127 43426TIP3 H186852 10.530 5.436 8.688 0.7523 1.8422 0.3137 43426TIP3 H286853 10.534 5.446 8.537 0.9629 0.2934 0.2067 43427TIP3 OH286854 3.840 8.824 9.950 -0.3377 -0.5771 -0.0033 43427TIP3 H186855 3.837 8.898 9.889 1.0007 -0.6198 -0.1554 43427TIP3 H286856 3.886 8.858 10.027 -0.9893 -0.8534 0.5166 43428TIP3 OH286857 1.751 2.697 3.521 -0.1034 0.1287 0.0898 43428TIP3 H186858 1.778 2.729 3.435 -2.6148 1.5720 -0.2503 43428TIP3 H286859 1.729 2.605 3.506 0.9909 -0.0573 -0.4327 43429TIP3 OH286860 3.227 0.133 4.009 -0.1814 -0.4182 -0.8328 43429TIP3 H186861 3.296 0.085 3.963 0.6528 -2.0510 1.8995 43429TIP3 H286862 3.146 0.092 3.980 0.3682 -1.8659 -0.3911 43430TIP3 OH286863 2.328 6.877 0.619 0.5172 -0.0185 0.8460 43430TIP3 H186864 2.283 6.794 0.636 1.0564 -0.3584 0.6559 43430TIP3 H286865 2.306 6.898 0.528 2.0609 -1.0523 0.1908 43431TIP3 OH286866 9.254 8.277 1.335 -0.5118 0.6732 0.4904 43431TIP3 H186867 9.209 8.264 1.418 -0.1009 0.0602 0.6257 43431TIP3 H286868 9.255 8.190 1.295 -0.2000 0.8498 0.1038 43432TIP3 OH286869 5.568 4.310 11.623 0.2571 -0.0983 0.2268 43432TIP3 H186870 5.483 4.270 11.644 -0.2279 1.2759 1.0301 43432TIP3 H286871 5.617 4.240 11.580 -1.1523 -1.0315 0.0584 43433TIP3 OH286872 3.304 11.504 11.375 -0.2985 -0.0813 -0.1758 43433TIP3 H186873 3.352 11.421 11.386 0.5017 0.3731 -0.1783 43433TIP3 H286874 3.219 11.477 11.340 0.3610 -0.8357 -1.2794 43434TIP3 OH286875 9.238 2.366 0.446 0.0971 -0.0277 0.3505 43434TIP3 H186876 9.180 2.361 0.522 -0.5762 0.6393 -0.1113 43434TIP3 H286877 9.257 2.459 0.436 -2.1694 0.2916 -2.0197 43435TIP3 OH286878 6.279 8.924 9.155 -0.1255 0.0841 0.3680 43435TIP3 H186879 6.298 9.007 9.111 -0.2842 0.7603 1.5051 43435TIP3 H286880 6.341 8.862 9.117 0.4393 0.8782 -0.0563 43436TIP3 OH286881 10.475 11.722 0.486 0.0712 -0.2778 0.1206 43436TIP3 H186882 10.547 11.677 0.530 2.0157 1.5882 -0.9472 43436TIP3 H286883 10.471 11.808 0.528 -0.6671 0.0995 -0.6990 43437TIP3 OH286884 6.805 5.510 12.339 0.2974 0.3895 0.6065 43437TIP3 H186885 6.780 5.510 12.246 -1.6969 -0.5537 1.0829 43437TIP3 H286886 6.887 5.560 12.342 0.1058 0.9389 -1.5708 43438TIP3 OH286887 6.108 7.218 3.493 -0.2714 -0.0523 -0.0041 43438TIP3 H186888 6.015 7.239 3.478 -0.3668 -0.3688 0.1374 43438TIP3 H286889 6.113 7.123 3.485 0.2428 0.0537 -1.0565 43439TIP3 OH286890 1.305 5.522 8.601 -0.6394 -0.1446 0.4345 43439TIP3 H186891 1.232 5.543 8.659 -1.4596 -0.4894 -0.4423 43439TIP3 H286892 1.342 5.607 8.576 0.0522 -0.0047 1.8385 43440TIP3 OH286893 11.647 3.430 12.282 0.0814 0.2989 -0.1669 43440TIP3 H186894 11.661 3.356 12.222 0.2714 0.4491 -0.3057 43440TIP3 H286895 11.685 3.505 12.237 0.2370 0.4090 0.1520 43441TIP3 OH286896 4.977 1.966 11.748 0.4290 0.1540 0.5219 43441TIP3 H186897 5.058 1.982 11.700 -0.5310 -1.0051 -1.5952 43441TIP3 H286898 4.994 1.887 11.799 -1.1923 -4.3742 -5.0360 43442TIP3 OH286899 9.074 0.866 10.079 0.2742 -0.0562 -0.0517 43442TIP3 H186900 9.022 0.854 10.159 -0.9669 0.6045 -0.7300 43442TIP3 H286901 9.160 0.831 10.101 0.4898 1.6899 2.1447 43443TIP3 OH286902 11.136 11.597 11.494 -0.2098 0.9262 0.1232 43443TIP3 H186903 11.218 11.629 11.531 -0.1413 1.0210 -0.1133 43443TIP3 H286904 11.161 11.554 11.413 -0.2398 -0.1372 0.6539 43444TIP3 OH286905 11.239 1.045 11.817 -0.3509 0.0075 -0.4856 43444TIP3 H186906 11.221 1.025 11.726 -0.1172 -2.0287 -0.1142 43444TIP3 H286907 11.206 0.970 11.866 -0.6296 1.1255 1.1416 43445TIP3 OH286908 7.979 4.947 2.492 -0.0079 0.2934 -0.2768 43445TIP3 H186909 7.945 5.019 2.546 1.0442 0.4100 0.2449 43445TIP3 H286910 8.074 4.951 2.504 -0.0033 -3.4391 2.7813 43446TIP3 OH286911 1.163 6.627 2.986 -0.0337 -0.0572 0.3133 43446TIP3 H186912 1.088 6.596 2.936 -0.0767 0.2219 0.2045 43446TIP3 H286913 1.236 6.622 2.925 -0.2360 1.0693 -0.0493 43447TIP3 OH286914 6.879 7.529 2.431 0.3282 -0.4846 -0.4441 43447TIP3 H186915 6.931 7.449 2.428 2.6451 0.9376 -2.7611 43447TIP3 H286916 6.852 7.542 2.340 1.2029 2.0155 -0.4138 43448TIP3 OH286917 10.823 7.280 0.077 0.3348 -0.6326 0.4684 43448TIP3 H186918 10.844 7.240 0.161 -0.3567 0.1101 1.0074 43448TIP3 H286919 10.729 7.300 0.082 1.1706 4.3696 1.7459 43449TIP3 OH286920 5.139 3.479 11.871 0.4787 0.7803 0.6543 43449TIP3 H186921 5.157 3.432 11.790 -0.2452 1.8741 -0.1671 43449TIP3 H286922 5.178 3.566 11.858 -2.2932 2.0436 0.1770 43450TIP3 OH286923 11.752 2.550 3.442 0.3275 -0.2269 -0.1887 43450TIP3 H186924 11.806 2.598 3.504 -0.6407 0.2557 0.2886 43450TIP3 H286925 11.739 2.464 3.483 -0.2937 0.0846 0.2669 43451TIP3 OH286926 11.089 11.205 0.883 0.0669 0.4415 -0.4178 43451TIP3 H186927 11.034 11.265 0.933 -0.0295 -1.6225 2.1647 43451TIP3 H286928 11.176 11.215 0.921 0.0744 -0.9182 -0.0303 43452TIP3 OH286929 7.533 5.169 10.275 -0.1614 -0.4227 -0.0087 43452TIP3 H186930 7.438 5.173 10.266 -0.1487 -1.4922 -0.7584 43452TIP3 H286931 7.560 5.261 10.282 -1.4369 -0.1588 2.6298 43453TIP3 OH286932 4.857 3.359 11.079 -0.2352 -0.4301 0.0205 43453TIP3 H186933 4.776 3.404 11.052 0.1701 1.1729 1.2623 43453TIP3 H286934 4.924 3.428 11.076 0.9067 -1.5139 -0.0974 43454TIP3 OH286935 4.642 11.128 4.761 -0.8926 -0.1806 0.0151 43454TIP3 H186936 4.695 11.059 4.800 -0.7874 -0.4241 -0.5543 43454TIP3 H286937 4.683 11.146 4.677 -0.4179 1.1643 0.5041 43455TIP3 OH286938 6.222 11.521 11.782 0.1863 0.4194 -0.2310 43455TIP3 H186939 6.261 11.437 11.804 -2.6157 -0.4789 1.8547 43455TIP3 H286940 6.133 11.500 11.753 -1.0138 2.6191 1.4902 43456TIP3 OH286941 2.084 2.281 2.856 -0.0225 0.1474 0.1201 43456TIP3 H186942 2.113 2.299 2.766 -1.1419 -0.3594 -0.3613 43456TIP3 H286943 2.092 2.365 2.901 1.4263 0.2052 -0.1796 43457TIP3 OH286944 0.837 11.632 11.277 -0.3087 -0.2438 0.3778 43457TIP3 H186945 0.917 11.598 11.318 -0.8588 -1.1470 0.7254 43457TIP3 H286946 0.766 11.583 11.318 -0.9995 0.0383 -0.4491 43458TIP3 OH286947 9.852 4.023 8.627 -0.0872 -0.2336 -0.0783 43458TIP3 H186948 9.934 4.066 8.652 0.0460 -0.2097 -0.5313 43458TIP3 H286949 9.808 4.087 8.570 0.3565 -0.8801 -1.1849 43459TIP3 OH286950 7.236 4.489 1.889 -0.0118 -0.2304 0.4075 43459TIP3 H186951 7.287 4.462 1.812 1.7631 -1.0255 1.7874 43459TIP3 H286952 7.237 4.585 1.886 1.5434 -0.2208 0.3556 43460TIP3 OH286953 1.180 7.539 1.628 0.4173 -0.7258 -0.4559 43460TIP3 H186954 1.217 7.504 1.547 1.1808 -1.8335 0.3263 43460TIP3 H286955 1.251 7.530 1.692 -0.2950 -0.2539 0.4244 43461TIP3 OH286956 5.278 9.978 1.628 -0.2549 0.1499 -0.7035 43461TIP3 H186957 5.316 10.020 1.705 0.5395 2.2565 -2.1396 43461TIP3 H286958 5.292 10.041 1.557 -1.2456 -1.5512 -2.5182 43462TIP3 OH286959 0.855 1.853 0.753 -0.1769 -0.1691 0.3180 43462TIP3 H186960 0.901 1.881 0.832 0.9811 -1.8921 0.3256 43462TIP3 H286961 0.913 1.788 0.713 -0.2519 1.3234 -2.5170 43463TIP3 OH286962 3.820 5.542 0.746 -0.2309 0.0202 0.0726 43463TIP3 H186963 3.837 5.564 0.655 0.4173 -0.3177 0.1051 43463TIP3 H286964 3.849 5.451 0.755 0.5901 0.3394 0.8329 43464TIP3 OH286965 3.394 11.729 1.238 0.0032 0.2418 -0.1906 43464TIP3 H186966 3.312 11.694 1.201 0.3676 -1.8489 0.8394 43464TIP3 H286967 3.366 11.777 1.316 -0.2790 -0.2513 0.0199 43465TIP3 OH286968 8.868 7.519 5.170 -0.3168 0.5169 -0.2166 43465TIP3 H186969 8.863 7.614 5.162 3.5620 0.9053 0.3381 43465TIP3 H286970 8.889 7.489 5.082 0.5864 0.4333 0.0190 43466TIP3 OH286971 7.125 3.063 4.529 -0.1613 0.2117 -0.4790 43466TIP3 H186972 7.047 3.091 4.578 -0.2043 1.5773 -1.2664 43466TIP3 H286973 7.137 2.972 4.554 -1.4566 0.2388 0.3907 43467TIP3 OH286974 3.965 10.442 12.429 -0.0937 0.1606 -0.1233 43467TIP3 H186975 3.897 10.508 12.414 -1.8228 -1.5690 -0.4080 43467TIP3 H286976 4.001 10.425 12.342 -0.7236 -0.3168 -0.3037 43468TIP3 OH286977 0.203 5.013 10.675 -0.1155 0.0217 0.3959 43468TIP3 H186978 0.143 4.943 10.701 1.7592 -1.0573 2.1389 43468TIP3 H286979 0.209 5.006 10.580 -0.9272 -1.3983 0.4171 43469TIP3 OH286980 6.144 4.821 12.269 -0.2204 0.1959 0.4755 43469TIP3 H186981 6.197 4.819 12.190 0.4930 3.2267 0.7537 43469TIP3 H286982 6.059 4.855 12.240 -0.4603 -0.1060 0.8027 43470TIP3 OH286983 9.182 11.421 1.965 0.2689 -0.2468 0.1330 43470TIP3 H186984 9.240 11.352 1.998 0.4543 0.2834 0.9654 43470TIP3 H286985 9.112 11.374 1.920 1.1591 -0.9113 -0.5871 43471TIP3 OH286986 3.512 11.365 8.923 -0.1302 -0.0350 -0.3425 43471TIP3 H186987 3.469 11.283 8.947 -0.6838 0.3964 0.1557 43471TIP3 H286988 3.441 11.428 8.911 0.2219 0.1274 -1.7278 43472TIP3 OH286989 1.413 6.329 9.728 0.2417 -0.8202 -0.1502 43472TIP3 H186990 1.377 6.323 9.640 0.3012 -0.8733 -0.1711 43472TIP3 H286991 1.506 6.345 9.716 0.2213 -0.6596 -0.0963 43473TIP3 OH286992 6.589 10.701 8.729 0.5668 0.5804 0.3390 43473TIP3 H186993 6.547 10.745 8.655 0.7875 -0.0379 -0.1647 43473TIP3 H286994 6.549 10.615 8.732 2.6041 -0.5031 -0.9462 43474TIP3 OH286995 11.502 2.982 1.281 -0.1610 -0.0282 -0.2320 43474TIP3 H186996 11.477 3.042 1.351 1.8496 2.0230 -1.1467 43474TIP3 H286997 11.421 2.966 1.233 -1.2196 -0.0586 1.4863 43475TIP3 OH286998 7.273 4.711 11.205 -0.0428 0.0494 0.3858 43475TIP3 H186999 7.358 4.712 11.248 0.3685 0.0247 -0.4105 43475TIP3 H287000 7.286 4.761 11.125 -0.2250 -1.6228 -0.7373 43476TIP3 OH287001 10.681 11.327 10.778 0.2549 0.0273 0.5827 43476TIP3 H187002 10.684 11.363 10.690 0.9560 -0.9580 0.1846 43476TIP3 H287003 10.754 11.369 10.824 -0.5709 1.1135 0.9456 43477TIP3 OH287004 5.291 10.153 4.410 0.2226 -0.2098 -0.2550 43477TIP3 H187005 5.300 10.226 4.471 -0.2564 -0.6067 0.3017 43477TIP3 H287006 5.211 10.109 4.437 0.2286 -0.6402 -0.9120 43478TIP3 OH287007 10.581 7.963 3.934 0.4344 -0.0139 0.1372 43478TIP3 H187008 10.513 7.900 3.959 0.4351 0.1550 0.5759 43478TIP3 H287009 10.663 7.917 3.947 0.4272 0.0076 0.2624 43479TIP3 OH287010 0.845 9.254 7.495 0.4534 0.0382 -0.2432 43479TIP3 H187011 0.820 9.346 7.494 -0.9327 -0.3099 -1.0569 43479TIP3 H287012 0.941 9.254 7.497 0.4668 1.4707 1.0819 43480TIP3 OH287013 0.325 0.303 9.594 0.0453 -0.9560 0.5392 43480TIP3 H187014 0.381 0.278 9.520 -0.9752 -1.1137 -0.2019 43480TIP3 H287015 0.245 0.252 9.581 -1.0099 0.6599 0.5276 43481TIP3 OH287016 0.786 1.954 12.135 -0.3290 -0.0824 0.1581 43481TIP3 H187017 0.805 2.022 12.199 2.3837 -0.8929 0.3142 43481TIP3 H287018 0.824 1.985 12.053 1.1707 -1.4356 0.2867 43482TIP3 OH287019 4.276 1.447 4.496 -0.0623 0.1156 0.0410 43482TIP3 H187020 4.222 1.369 4.506 -0.3531 0.3534 0.3301 43482TIP3 H287021 4.220 1.519 4.524 0.7743 0.2527 1.4685 43483TIP3 OH287022 9.290 2.163 2.842 0.1773 -0.6207 0.3262 43483TIP3 H187023 9.195 2.155 2.841 0.0058 0.9400 -1.9371 43483TIP3 H287024 9.313 2.192 2.754 2.6974 -0.2326 1.0361 43484TIP3 OH287025 5.067 0.351 11.154 0.1941 -0.4121 -0.0568 43484TIP3 H187026 5.100 0.333 11.066 0.7449 0.8861 -0.1345 43484TIP3 H287027 5.145 0.372 11.205 -0.3776 1.7881 -0.0121 43485TIP3 OH287028 0.305 4.162 4.456 -0.3365 -0.0506 -0.6327 43485TIP3 H187029 0.213 4.185 4.469 -0.3725 0.3136 -1.4561 43485TIP3 H287030 0.306 4.067 4.452 -0.2071 -0.2941 2.7030 43486TIP3 OH287031 1.948 8.183 12.587 -1.2610 -0.1140 -0.0213 43486TIP3 H187032 1.932 8.226 12.503 2.8188 0.6156 -0.6337 43486TIP3 H287033 1.948 8.254 12.651 -0.4800 -0.0782 -0.0571 43487TIP3 OH287034 2.824 1.253 2.611 -0.6373 0.0487 -0.0722 43487TIP3 H187035 2.742 1.267 2.563 0.1026 0.7987 -1.1622 43487TIP3 H287036 2.848 1.163 2.591 -1.9375 -0.6978 1.4790 43488TIP3 OH287037 0.220 3.913 3.718 -0.0359 0.1518 -0.9206 43488TIP3 H187038 0.219 3.837 3.776 0.4227 0.4200 -0.5488 43488TIP3 H287039 0.239 3.878 3.632 0.6208 -0.1130 -0.6738 43489TIP3 OH287040 10.883 5.845 0.084 -0.0517 0.6363 -0.3922 43489TIP3 H187041 10.942 5.919 0.070 -0.7302 1.6161 1.6043 43489TIP3 H287042 10.912 5.779 0.021 1.0612 2.3007 -1.7094 43490TIP3 OH287043 10.792 8.148 8.460 0.3901 -0.8557 -0.9179 43490TIP3 H187044 10.816 8.114 8.374 -0.2441 0.1863 -1.5258 43490TIP3 H287045 10.872 8.138 8.513 1.3219 -0.0049 -2.1009 43491TIP3 OH287046 3.439 1.889 2.704 -0.3299 0.0958 -0.7105 43491TIP3 H187047 3.440 1.794 2.720 2.1996 -0.4122 -3.0871 43491TIP3 H287048 3.497 1.925 2.771 -1.8904 0.1362 0.6782 43492TIP3 OH287049 0.591 5.534 8.994 -0.2624 -0.3174 -0.2582 43492TIP3 H187050 0.495 5.534 8.989 -0.4541 -1.2486 2.3029 43492TIP3 H287051 0.611 5.498 9.080 2.3934 0.8870 -0.2783 43493TIP3 OH287052 5.574 3.988 9.798 -0.1607 -0.1695 -0.2746 43493TIP3 H187053 5.630 3.956 9.727 0.1820 0.2323 -0.1921 43493TIP3 H287054 5.491 4.008 9.755 0.8061 2.4765 -1.0963 43494TIP3 OH287055 11.872 7.766 1.483 -0.5801 -0.1402 -0.6621 43494TIP3 H187056 11.883 7.726 1.396 -1.4850 -1.1310 -0.3380 43494TIP3 H287057 11.844 7.695 1.539 0.7038 0.3292 0.6460 43495TIP3 OH287058 10.540 2.174 8.668 -0.6275 -0.2396 -0.1071 43495TIP3 H187059 10.579 2.241 8.724 0.1146 -1.2036 0.5557 43495TIP3 H287060 10.513 2.222 8.589 -3.5294 1.5587 1.7525 43496TIP3 OH287061 2.092 9.629 0.984 0.1968 -0.7265 -0.2558 43496TIP3 H187062 2.108 9.567 1.056 3.2459 0.4317 0.1897 43496TIP3 H287063 2.161 9.611 0.921 -0.3270 0.6266 -1.2614 43497TIP3 OH287064 0.323 6.421 9.411 0.1893 -0.2411 -0.0876 43497TIP3 H187065 0.286 6.343 9.370 0.0185 0.0491 -0.4874 43497TIP3 H287066 0.310 6.407 9.505 -0.2812 -0.4712 -0.1856 43498TIP3 OH287067 7.288 3.071 0.846 -0.1259 0.2882 0.2746 43498TIP3 H187068 7.341 3.009 0.896 0.6971 2.9920 3.0944 43498TIP3 H287069 7.204 3.072 0.891 -0.0843 1.2658 0.3477 43499TIP3 OH287070 5.443 2.699 2.077 0.1581 -0.1888 -0.5063 43499TIP3 H187071 5.404 2.762 2.138 0.6623 0.2534 -0.6270 43499TIP3 H287072 5.434 2.742 1.991 0.5879 -0.2429 -0.5772 43500TIP3 OH287073 11.029 7.118 1.301 -0.0715 0.0320 -0.1231 43500TIP3 H187074 10.942 7.158 1.292 0.0103 0.2134 -0.1217 43500TIP3 H287075 11.090 7.192 1.295 0.1296 -0.1913 -0.9679 43501TIP3 OH287076 11.338 5.233 10.797 0.0363 -0.5038 1.0310 43501TIP3 H187077 11.342 5.278 10.712 2.0707 0.2993 1.4944 43501TIP3 H287078 11.374 5.146 10.779 1.3978 -0.0080 1.2170 43502TIP3 OH287079 0.928 10.175 2.610 0.7016 -0.5267 0.0164 43502TIP3 H187080 0.846 10.135 2.581 0.2837 0.9318 -0.8923 43502TIP3 H287081 0.918 10.185 2.705 -0.6814 0.7053 -0.2325 43503TIP3 OH287082 10.615 3.599 4.796 -0.1811 0.3361 0.5986 43503TIP3 H187083 10.541 3.567 4.743 1.4403 0.1819 -1.6971 43503TIP3 H287084 10.574 3.653 4.864 -2.3219 1.9426 -1.7897 43504TIP3 OH287085 3.964 10.750 1.362 -0.5189 -0.1585 0.3095 43504TIP3 H187086 3.971 10.718 1.452 1.4882 0.2400 0.3536 43504TIP3 H287087 4.053 10.781 1.341 -1.2652 1.0139 -1.3315 43505TIP3 OH287088 0.786 6.372 2.385 0.4180 -0.6139 0.2774 43505TIP3 H187089 0.847 6.303 2.410 -2.0488 -2.7223 0.8939 43505TIP3 H287090 0.756 6.409 2.468 1.7143 1.3286 -0.0411 43506TIP3 OH287091 5.521 3.989 10.172 0.8046 0.7126 0.5197 43506TIP3 H187092 5.525 3.914 10.231 -2.5767 -0.7054 -0.7851 43506TIP3 H287093 5.589 3.972 10.107 0.1273 -1.2974 0.2660 43507TIP3 OH287094 5.281 10.846 2.078 -0.4297 -0.1806 0.0299 43507TIP3 H187095 5.194 10.811 2.057 -1.1186 0.9512 0.8723 43507TIP3 H287096 5.277 10.864 2.172 0.1860 1.2676 -0.1962 43508TIP3 OH287097 1.508 2.067 11.199 -0.0432 0.5899 -0.1365 43508TIP3 H187098 1.561 2.069 11.120 0.0718 0.7385 -0.0567 43508TIP3 H287099 1.451 1.991 11.188 0.3755 0.2682 -0.1025 43509TIP3 OH287100 6.460 4.545 11.573 -0.1533 -0.7857 0.2052 43509TIP3 H187101 6.497 4.514 11.655 -0.6440 -0.5513 0.5175 43509TIP3 H287102 6.531 4.535 11.509 -0.2843 -2.5563 0.2897 43510TIP3 OH287103 9.142 0.148 3.715 -0.0176 0.6425 0.8162 43510TIP3 H187104 9.148 0.055 3.737 0.1279 0.9964 2.3815 43510TIP3 H287105 9.050 0.163 3.693 0.2034 -0.1184 -0.7529 43511TIP3 OH287106 1.726 1.473 9.248 -0.3357 -0.5441 -0.7249 43511TIP3 H187107 1.814 1.511 9.247 -0.2690 -0.6556 0.0386 43511TIP3 H287108 1.668 1.547 9.230 -0.2210 0.0152 0.9494 43512TIP3 OH287109 2.466 10.326 11.793 0.1133 -0.4055 0.3737 43512TIP3 H187110 2.408 10.370 11.732 -0.5951 0.2222 1.4619 43512TIP3 H287111 2.416 10.251 11.824 0.3108 -0.4913 0.4867 43513TIP3 OH287112 2.762 6.862 1.796 -0.2489 0.3146 0.2676 43513TIP3 H187113 2.813 6.815 1.861 -1.1661 -0.1345 0.6828 43513TIP3 H287114 2.751 6.801 1.724 0.6539 0.7663 -0.2647 43514TIP3 OH287115 6.982 4.589 11.231 0.3587 0.4303 -0.2223 43514TIP3 H187116 6.949 4.576 11.320 2.3350 0.1815 0.5104 43514TIP3 H287117 7.016 4.678 11.231 -0.6178 0.8329 -1.0998 43515TIP3 OH287118 1.763 10.010 12.151 0.3517 0.1812 0.7361 43515TIP3 H187119 1.779 10.010 12.057 -0.6340 -2.4249 0.4920 43515TIP3 H287120 1.751 10.103 12.173 0.2503 0.8255 -1.7370 43516TIP3 OH287121 8.651 10.384 3.087 0.5040 0.4172 -0.2898 43516TIP3 H187122 8.673 10.335 3.166 -3.0077 2.7595 2.4409 43516TIP3 H287123 8.720 10.450 3.080 0.9396 0.0876 0.7007 43517TIP3 OH287124 7.312 10.324 2.882 -0.2148 -0.7364 0.0185 43517TIP3 H187125 7.387 10.326 2.822 0.0356 1.0271 0.3342 43517TIP3 H287126 7.292 10.231 2.892 1.7825 -1.2534 -0.2705 43518TIP3 OH287127 0.905 1.309 2.483 0.2647 -0.1651 0.2737 43518TIP3 H187128 0.894 1.265 2.399 0.2007 -1.4734 0.9434 43518TIP3 H287129 0.845 1.383 2.480 0.6326 0.1076 -1.0190 43519TIP3 OH287130 3.427 9.882 1.019 -0.1261 -0.9344 -0.1457 43519TIP3 H187131 3.412 9.964 1.066 -0.8147 -0.8809 -0.4437 43519TIP3 H287132 3.398 9.900 0.929 2.1127 -0.7176 -0.8830 43520TIP3 OH287133 6.678 10.816 4.353 0.1365 0.1260 -0.0753 43520TIP3 H187134 6.634 10.890 4.394 1.2610 1.6185 -1.4341 43520TIP3 H287135 6.764 10.850 4.328 1.0545 -1.9168 0.0896 43521TIP3 OH287136 10.108 5.578 3.817 -0.2796 -0.4371 0.4078 43521TIP3 H187137 10.118 5.673 3.824 -0.9598 -0.3609 0.4052 43521TIP3 H287138 10.013 5.564 3.821 -0.1045 -1.3041 2.9228 43522TIP3 OH287139 2.947 2.729 12.839 -0.0854 -0.2351 -0.1037 43522TIP3 H187140 2.911 2.782 12.768 -0.5371 -2.0540 -1.3199 43522TIP3 H287141 2.929 2.779 12.918 -1.8117 0.7374 -1.0511 43523TIP3 OH287142 11.394 2.777 7.855 0.0314 -0.2570 -1.1342 43523TIP3 H187143 11.325 2.740 7.800 -0.9167 1.5992 -1.2562 43523TIP3 H287144 11.348 2.809 7.933 1.2222 -1.9239 0.3194 43524TIP3 OH287145 10.755 9.757 12.427 -0.8391 -0.2326 0.2771 43524TIP3 H187146 10.701 9.828 12.392 0.3883 1.1830 1.1436 43524TIP3 H287147 10.844 9.791 12.422 -0.2272 -1.7206 0.7415 43525TIP3 OH287148 6.223 6.243 0.140 -0.2673 -0.7614 -0.2183 43525TIP3 H187149 6.218 6.220 0.048 0.3434 -0.4890 -0.3298 43525TIP3 H287150 6.133 6.241 0.171 -0.6471 0.4529 -1.1485 43526TIP3 OH287151 0.821 0.622 3.977 0.2062 -0.5243 0.0497 43526TIP3 H187152 0.764 0.551 3.945 -0.3324 0.2013 -0.6659 43526TIP3 H287153 0.769 0.701 3.963 0.5136 -0.0470 1.5168 43527TIP3 OH287154 7.070 10.517 0.433 -0.2820 -0.6596 0.3338 43527TIP3 H187155 6.981 10.492 0.456 -0.6526 1.1860 1.0789 43527TIP3 H287156 7.118 10.519 0.516 0.0440 -0.1290 0.1418 43528TIP3 OH287157 9.601 4.933 10.356 -0.1596 -0.2069 0.6646 43528TIP3 H187158 9.690 4.960 10.336 -0.5280 0.5749 0.0563 43528TIP3 H287159 9.589 4.958 10.448 0.7293 -1.6819 1.2344 43529TIP3 OH287160 8.661 5.630 8.733 0.2486 0.4881 0.5499 43529TIP3 H187161 8.731 5.628 8.668 2.0637 0.9355 2.4005 43529TIP3 H287162 8.641 5.538 8.750 -0.7694 0.3679 -1.1281 43530TIP3 OH287163 8.781 6.593 9.183 0.4466 0.0253 0.2125 43530TIP3 H187164 8.802 6.646 9.260 -0.3349 0.0143 0.4497 43530TIP3 H287165 8.864 6.580 9.139 0.6064 1.7741 -0.0503 43531TIP3 OH287166 4.684 8.215 1.931 -0.2241 0.0887 -0.0277 43531TIP3 H187167 4.645 8.286 1.881 1.4673 0.8442 -0.3312 43531TIP3 H287168 4.706 8.149 1.866 1.6512 0.9214 -0.2876 43532TIP3 OH287169 9.772 9.763 12.423 -0.6023 0.0615 -0.2755 43532TIP3 H187170 9.740 9.801 12.341 -0.8480 1.7731 0.5790 43532TIP3 H287171 9.697 9.767 12.482 -0.4144 -1.1224 0.0630 43533TIP3 OH287172 1.234 9.475 10.641 0.0704 0.1666 -0.2589 43533TIP3 H187173 1.274 9.416 10.577 2.0508 -0.0937 1.1239 43533TIP3 H287174 1.266 9.562 10.616 -1.6712 0.5417 -1.4122 43534TIP3 OH287175 8.359 5.218 10.215 -0.1245 -0.3015 0.0515 43534TIP3 H187176 8.334 5.310 10.207 -0.4068 -0.4250 -0.5699 43534TIP3 H287177 8.378 5.206 10.308 -2.1369 -0.1326 0.5265 43535TIP3 OH287178 9.432 7.143 2.795 0.3603 0.0487 1.1058 43535TIP3 H187179 9.358 7.092 2.762 0.1102 -0.2959 2.1514 43535TIP3 H287180 9.450 7.107 2.882 0.0698 1.8278 1.9629 43536TIP3 OH287181 8.137 2.978 11.659 0.1115 0.2260 0.1352 43536TIP3 H187182 8.131 3.058 11.711 0.2600 -0.2995 0.9763 43536TIP3 H287183 8.097 2.911 11.714 -2.5388 0.2080 -1.6473 43537TIP3 OH287184 7.374 7.276 0.140 -0.0255 -0.1988 0.1047 43537TIP3 H187185 7.335 7.344 0.195 -0.5476 -0.4335 0.0274 43537TIP3 H287186 7.458 7.312 0.113 -1.1748 1.3261 -1.6687 43538TIP3 OH287187 6.298 5.288 10.789 -0.1895 0.1487 -0.6080 43538TIP3 H187188 6.223 5.231 10.775 -0.7851 0.7007 0.1777 43538TIP3 H287189 6.330 5.308 10.701 -1.8278 1.0054 -1.0620 43539TIP3 OH287190 6.461 3.424 9.692 -0.2517 -0.2001 0.0261 43539TIP3 H187191 6.497 3.376 9.766 -0.6492 -0.6721 -0.0781 43539TIP3 H287192 6.534 3.474 9.657 0.0607 -0.3855 0.4074 43540TIP3 OH287193 0.327 4.775 8.739 -0.7583 0.2360 0.0497 43540TIP3 H187194 0.390 4.835 8.700 -0.9059 0.6416 0.4208 43540TIP3 H287195 0.292 4.725 8.665 -0.3451 0.3316 -0.2131 43541TIP3 OH287196 5.437 0.432 9.504 0.8006 0.0743 -0.2961 43541TIP3 H187197 5.532 0.431 9.506 0.9673 2.9229 -1.0833 43541TIP3 H287198 5.413 0.361 9.445 2.4861 -0.2701 -0.6114 43542TIP3 OH287199 4.459 2.426 4.201 0.8959 -0.3822 -0.2320 43542TIP3 H187200 4.505 2.356 4.154 0.7441 0.0106 -0.9919 43542TIP3 H287201 4.366 2.404 4.191 0.8650 -0.2987 -0.1257 43543TIP3 OH287202 6.136 2.556 10.513 0.0598 0.0442 0.4721 43543TIP3 H187203 6.045 2.565 10.543 -0.2690 -1.3310 -0.0529 43543TIP3 H287204 6.185 2.531 10.591 -0.4263 -1.4330 0.3303 43544TIP3 OH287205 0.393 3.862 0.268 -0.2266 0.5299 -0.3726 43544TIP3 H187206 0.346 3.885 0.348 1.7901 0.1715 0.9764 43544TIP3 H287207 0.332 3.805 0.221 -1.5391 0.8950 0.7951 43545TIP3 OH287208 8.720 0.095 8.961 -0.3884 0.6776 -0.0981 43545TIP3 H187209 8.701 0.111 9.053 -0.8069 0.6308 -0.1716 43545TIP3 H287210 8.674 0.166 8.915 -1.4918 -0.1808 -0.3690 43546TIP3 OH287211 11.371 1.206 1.566 -0.0443 0.7874 0.2170 43546TIP3 H187212 11.441 1.265 1.593 0.5062 0.6295 -0.7934 43546TIP3 H287213 11.350 1.232 1.476 0.0580 -0.3842 -0.1765 43547TIP3 OH287214 6.925 8.738 4.589 -0.3314 -0.3628 -0.2830 43547TIP3 H187215 6.904 8.826 4.557 0.9366 0.3713 0.8056 43547TIP3 H287216 7.018 8.727 4.568 -0.3505 -1.2404 0.0507 43548TIP3 OH287217 11.477 2.829 12.777 -0.1081 -0.1331 0.2030 43548TIP3 H187218 11.461 2.869 12.692 -1.0741 0.3381 0.5888 43548TIP3 H287219 11.547 2.881 12.816 1.9534 -1.6979 -1.1650 43549TIP3 OH287220 8.834 5.256 10.402 -0.4650 -0.3131 -0.3920 43549TIP3 H187221 8.849 5.229 10.493 -0.9617 3.3469 0.9651 43549TIP3 H287222 8.748 5.219 10.380 -0.5098 -0.9471 0.7688 43550TIP3 OH287223 5.328 3.873 0.651 0.4512 -0.4048 -0.0118 43550TIP3 H187224 5.395 3.926 0.695 0.1898 -1.4457 1.7204 43550TIP3 H287225 5.367 3.786 0.646 -0.8965 -1.1128 1.3501 43551TIP3 OH287226 2.940 9.856 5.552 0.2133 -0.1077 -0.6314 43551TIP3 H187227 2.856 9.846 5.598 0.5266 0.0936 -0.0041 43551TIP3 H287228 2.931 9.802 5.474 -0.8725 0.6869 -1.0900 43552TIP3 OH287229 5.313 1.216 9.184 0.1365 0.3027 0.3695 43552TIP3 H187230 5.238 1.211 9.126 0.6842 3.8282 -0.8618 43552TIP3 H287231 5.281 1.184 9.268 -2.1077 -0.2427 -0.6396 43553TIP3 OH287232 1.117 2.793 8.515 -0.1470 -0.4099 0.0924 43553TIP3 H187233 1.177 2.808 8.441 -0.5269 0.1142 -0.1231 43553TIP3 H287234 1.162 2.730 8.570 0.4081 -0.3648 -0.2934 43554TIP3 OH287235 10.170 3.021 8.565 0.1901 -0.5147 0.5869 43554TIP3 H187236 10.153 2.937 8.522 0.8031 0.0789 -0.8943 43554TIP3 H287237 10.247 3.055 8.519 0.5085 0.4375 1.7943 43555TIP3 OH287238 2.548 9.946 0.088 0.3056 -0.1213 -0.0267 43555TIP3 H187239 2.578 9.873 0.033 -1.4826 0.1108 -1.3716 43555TIP3 H287240 2.569 9.918 0.177 1.0703 -1.5805 -0.6268 43556TIP3 OH287241 3.244 4.065 2.989 0.2716 -0.1474 0.1187 43556TIP3 H187242 3.269 4.005 2.920 -1.2864 0.5049 -1.0688 43556TIP3 H287243 3.324 4.114 3.009 1.2380 -1.7204 0.2289 43557TIP3 OH287244 5.637 5.029 11.544 -0.5588 -0.4033 0.3358 43557TIP3 H187245 5.644 5.001 11.636 2.1744 -1.5893 -0.1356 43557TIP3 H287246 5.698 5.102 11.537 1.1990 -1.9235 -1.0406 43558TIP3 OH287247 9.183 8.043 3.741 -0.8323 0.1698 0.3055 43558TIP3 H187248 9.145 8.104 3.805 -0.8565 2.1426 -1.4800 43558TIP3 H287249 9.245 8.096 3.692 0.6909 -1.8056 -0.0156 43559TIP3 OH287250 0.315 9.801 3.215 -0.6675 -0.3692 0.1706 43559TIP3 H187251 0.250 9.739 3.249 0.5007 -1.6538 0.1442 43559TIP3 H287252 0.384 9.746 3.179 -0.0859 0.9678 -0.8470 43560TIP3 OH287253 2.867 7.852 2.430 -0.0421 -0.2398 -0.5186 43560TIP3 H187254 2.896 7.761 2.423 2.9380 0.3917 1.8635 43560TIP3 H287255 2.812 7.854 2.508 -0.1254 0.0031 -0.5830 43561TIP3 OH287256 7.628 9.861 7.963 -0.4232 0.3848 0.5224 43561TIP3 H187257 7.610 9.767 7.960 0.7885 0.1544 -2.1912 43561TIP3 H287258 7.541 9.902 7.967 -1.1684 -0.8301 -1.7517 43562TIP3 OH287259 0.479 10.013 1.035 -0.1080 -0.7970 -0.2985 43562TIP3 H187260 0.418 9.997 1.107 -1.0518 0.0867 -0.8737 43562TIP3 H287261 0.560 9.969 1.062 0.5971 1.9497 2.7373 43563TIP3 OH287262 6.283 6.035 9.993 -0.8067 -0.0036 0.6846 43563TIP3 H187263 6.373 6.032 10.024 -0.5937 -0.4083 0.0250 43563TIP3 H287264 6.251 6.120 10.023 0.1748 0.6710 -0.1363 43564TIP3 OH287265 8.121 0.771 1.792 0.1181 0.2361 0.0494 43564TIP3 H187266 8.120 0.697 1.852 0.1105 0.3287 0.1627 43564TIP3 H287267 8.031 0.803 1.791 0.6208 2.0072 2.1736 43565TIP3 OH287268 6.341 11.803 2.587 0.3092 -0.7982 0.7207 43565TIP3 H187269 6.408 11.871 2.587 -0.6204 0.1619 1.9170 43565TIP3 H287270 6.285 11.824 2.662 -1.7803 -1.1100 -0.6484 43566TIP3 OH287271 4.933 5.377 2.157 -0.1158 -0.2361 -0.1302 43566TIP3 H187272 4.861 5.316 2.144 0.2293 -0.3662 -1.6327 43566TIP3 H287273 4.891 5.462 2.174 -0.5923 -0.6552 0.8832 43567TIP3 OH287274 6.367 9.776 1.431 -0.1360 -0.4260 -0.9328 43567TIP3 H187275 6.425 9.821 1.370 -0.5722 -0.6714 -1.5311 43567TIP3 H287276 6.427 9.734 1.494 0.2873 0.5835 -0.6454 43568TIP3 OH287277 2.700 2.478 11.884 0.5183 -0.2466 0.0095 43568TIP3 H187278 2.633 2.463 11.818 -0.0960 0.4486 0.4733 43568TIP3 H287279 2.782 2.484 11.834 0.7550 -4.0567 -0.3515 43569TIP3 OH287280 8.870 9.560 1.381 0.2655 0.4634 0.4066 43569TIP3 H187281 8.849 9.612 1.458 -0.7922 0.4090 0.1668 43569TIP3 H287282 8.823 9.478 1.393 -1.2808 1.0670 -1.0323 43570TIP3 OH287283 8.214 7.994 1.167 0.6558 0.0863 0.1824 43570TIP3 H187284 8.156 8.003 1.091 0.3973 0.4830 0.4222 43570TIP3 H287285 8.187 7.911 1.208 -0.0634 0.4920 0.5541 43571TIP3 OH287286 2.962 4.082 10.415 0.3662 0.1613 -0.3715 43571TIP3 H187287 2.942 4.167 10.454 0.7224 1.4918 -2.8697 43571TIP3 H287288 3.054 4.066 10.437 0.8346 1.3344 -1.3869 43572TIP3 OH287289 10.674 9.655 8.136 -0.1390 0.0173 0.2275 43572TIP3 H187290 10.765 9.627 8.133 0.0562 0.4293 1.5806 43572TIP3 H287291 10.678 9.750 8.124 -0.1408 0.3695 2.5825 43573TIP3 OH287292 4.731 1.987 12.715 0.0084 -0.2101 0.1498 43573TIP3 H187293 4.744 2.082 12.720 -0.9458 -0.0590 -0.0512 43573TIP3 H287294 4.700 1.963 12.802 0.9791 -0.4692 0.4363 43574TIP3 OH287295 10.396 9.541 10.386 -0.1360 0.0264 -0.4564 43574TIP3 H187296 10.407 9.453 10.351 1.7497 0.1053 -0.1677 43574TIP3 H287297 10.317 9.536 10.440 1.0420 -2.0682 1.2192 43575TIP3 OH287298 8.532 5.304 12.180 -0.2124 0.8662 -0.4022 43575TIP3 H187299 8.450 5.345 12.151 -0.6207 1.3338 1.2938 43575TIP3 H287300 8.572 5.272 12.099 -1.8080 1.0868 -1.3388 43576TIP3 OH287301 9.947 5.491 10.783 0.1381 -0.0612 0.2665 43576TIP3 H187302 9.882 5.476 10.714 0.0911 -0.1553 0.3297 43576TIP3 H287303 9.912 5.444 10.859 1.0751 -1.5297 -0.1545 43577TIP3 OH287304 5.607 8.041 11.539 0.3896 0.3059 -0.3990 43577TIP3 H187305 5.547 7.981 11.496 -0.0263 -0.5038 1.2361 43577TIP3 H287306 5.693 8.001 11.530 0.1125 -0.5842 0.6959 43578TIP3 OH287307 4.906 4.388 2.731 0.2678 0.2262 0.0790 43578TIP3 H187308 4.982 4.329 2.734 -0.2236 -0.3787 2.1166 43578TIP3 H287309 4.943 4.475 2.723 1.1591 -0.0923 0.6759 43579TIP3 OH287310 10.089 8.274 11.394 -0.4279 0.3746 -0.0155 43579TIP3 H187311 10.028 8.209 11.428 -1.3894 0.7707 -0.9380 43579TIP3 H287312 10.093 8.342 11.462 -2.3816 1.1962 -0.6619 43580TIP3 OH287313 5.576 9.633 0.730 0.5086 -0.9772 0.0802 43580TIP3 H187314 5.587 9.684 0.650 0.1280 0.5940 0.9850 43580TIP3 H287315 5.638 9.560 0.721 -0.1002 -1.3110 -1.9817 43581TIP3 OH287316 9.311 10.069 2.849 -0.1801 -0.2066 -0.5213 43581TIP3 H187317 9.389 10.100 2.803 -0.6949 1.3074 -0.4065 43581TIP3 H287318 9.256 10.147 2.860 -0.3664 -0.6285 2.0848 43582TIP3 OH287319 10.917 10.224 10.634 0.3869 0.3544 -0.0089 43582TIP3 H187320 10.858 10.160 10.674 0.6318 -0.7253 -1.3033 43582TIP3 H287321 10.913 10.300 10.693 1.8124 -1.6021 2.8279 43583TIP3 OH287322 10.556 2.974 1.252 0.3100 -0.0539 0.5960 43583TIP3 H187323 10.470 2.940 1.226 0.5407 -1.2724 1.3526 43583TIP3 H287324 10.573 3.045 1.190 -0.4160 -1.0233 -0.7827 43584TIP3 OH287325 2.612 9.822 3.965 -0.2548 -0.8117 -0.1789 43584TIP3 H187326 2.565 9.778 3.894 -1.0981 -1.8503 0.9829 43584TIP3 H287327 2.550 9.822 4.038 -0.5043 2.7583 -0.2088 43585TIP3 OH287328 9.410 6.295 9.253 -0.1919 0.0595 0.9741 43585TIP3 H187329 9.470 6.270 9.182 -0.4273 1.2007 0.3553 43585TIP3 H287330 9.451 6.260 9.332 0.6834 -0.2091 0.4212 43586TIP3 OH287331 4.715 10.851 8.500 0.1957 -0.1388 0.0745 43586TIP3 H187332 4.772 10.925 8.480 -1.1333 0.3408 -2.3346 43586TIP3 H287333 4.727 10.791 8.426 -1.1361 -0.8237 0.3833 43587TIP3 OH287334 9.508 11.035 1.695 -0.2231 -0.2426 0.0650 43587TIP3 H187335 9.568 11.048 1.622 -0.5737 -0.2899 -0.2322 43587TIP3 H287336 9.520 10.943 1.720 -2.3257 -1.1776 -1.9538 43588TIP3 OH287337 4.915 3.968 9.320 0.2230 0.0499 0.8388 43588TIP3 H187338 4.994 3.985 9.372 -0.4429 1.9364 1.3246 43588TIP3 H287339 4.856 3.925 9.382 0.9173 -1.5804 0.4088 43589TIP3 OH287340 8.471 8.179 0.395 0.0928 -0.3975 0.0889 43589TIP3 H187341 8.475 8.108 0.459 1.1891 0.0251 0.5097 43589TIP3 H287342 8.556 8.222 0.402 -0.8414 1.4675 0.4142 43590TIP3 OH287343 10.641 8.345 12.854 -0.4740 0.7953 -0.6900 43590TIP3 H187344 10.663 8.403 12.782 -1.7168 1.6259 -0.4371 43590TIP3 H287345 10.633 8.402 12.930 -1.0631 0.2101 -0.2915 43591TIP3 OH287346 11.085 9.569 3.255 -0.0695 0.1237 0.3380 43591TIP3 H187347 11.016 9.635 3.263 -0.3488 -0.1466 0.2062 43591TIP3 H287348 11.140 9.600 3.183 -1.7356 -1.1248 -1.5648 43592TIP3 OH287349 8.588 7.120 4.923 -0.2873 0.6655 -0.6378 43592TIP3 H187350 8.515 7.174 4.894 -1.4337 -0.2881 0.3543 43592TIP3 H287351 8.631 7.171 4.992 -0.5877 0.8398 -0.5793 43593TIP3 OH287352 10.335 11.915 2.053 0.2291 -0.2174 0.5858 43593TIP3 H187353 10.393 11.927 1.978 1.2965 -2.3411 0.9928 43593TIP3 H287354 10.249 11.896 2.014 0.9958 -2.3947 -0.1892 43594TIP3 OH287355 1.522 11.171 12.546 -0.2099 -0.8744 0.2940 43594TIP3 H187356 1.429 11.168 12.568 -0.2408 -0.1068 0.2772 43594TIP3 H287357 1.554 11.082 12.565 -0.6644 -0.7983 1.5263 43595TIP3 OH287358 2.918 1.290 11.962 -0.1453 0.5825 -0.0597 43595TIP3 H187359 2.871 1.261 12.041 -0.2528 -1.5281 -0.8413 43595TIP3 H287360 3.008 1.261 11.976 -0.1374 0.3167 -0.6488 43596TIP3 OH287361 11.928 0.681 1.598 0.5774 -0.1715 -0.0835 43596TIP3 H187362 11.958 0.606 1.648 -0.1607 -0.7720 -0.5344 43596TIP3 H287363 11.853 0.649 1.548 0.9042 0.5725 -1.0897 43597TIP3 OH287364 7.375 4.368 2.590 0.1917 -0.3037 0.2866 43597TIP3 H187365 7.331 4.293 2.549 0.2926 0.3650 -1.0936 43597TIP3 H287366 7.468 4.352 2.575 0.2290 -0.0403 0.2269 43598TIP3 OH287367 7.468 5.798 12.080 0.6313 0.1492 0.1258 43598TIP3 H187368 7.413 5.724 12.105 1.3836 0.1391 1.8895 43598TIP3 H287369 7.477 5.790 11.985 -2.1877 0.0524 -0.2045 43599TIP3 OH287370 1.624 11.188 8.707 0.2838 0.5770 -0.6978 43599TIP3 H187371 1.713 11.199 8.674 1.9907 0.5614 3.3748 43599TIP3 H287372 1.597 11.102 8.674 1.5338 0.7550 -2.3469 43600TIP3 OH287373 2.848 2.313 2.601 0.1866 0.2989 -0.2635 43600TIP3 H187374 2.790 2.324 2.677 3.0368 -2.8197 2.7150 43600TIP3 H287375 2.795 2.268 2.536 -1.4530 -0.0189 1.2197 43601TIP3 OH287376 8.490 8.103 3.305 -0.3191 0.0133 -0.1892 43601TIP3 H187377 8.431 8.171 3.339 -1.2107 -0.3889 -0.8936 43601TIP3 H287378 8.560 8.152 3.263 -1.1103 0.5264 -0.9597 43602TIP3 OH287379 5.289 1.146 11.511 0.3036 0.3714 -0.2087 43602TIP3 H187380 5.292 1.115 11.420 0.0599 -0.4665 0.0579 43602TIP3 H287381 5.313 1.069 11.563 -0.6066 0.5421 0.4925 43603TIP3 OH287382 0.737 4.999 10.228 -0.4110 -0.3081 -0.3283 43603TIP3 H187383 0.739 4.927 10.165 -0.6153 0.2851 -1.0254 43603TIP3 H287384 0.727 4.957 10.313 -3.0622 -1.0095 -0.9129 43604TIP3 OH287385 10.369 1.818 4.131 -0.7556 0.6506 0.3187 43604TIP3 H187386 10.290 1.870 4.145 -1.5619 0.3296 -2.5462 43604TIP3 H287387 10.340 1.727 4.140 -0.5314 0.5580 0.1260 43605TIP3 OH287388 2.965 10.898 9.967 0.2260 0.2685 0.6307 43605TIP3 H187389 2.895 10.846 9.928 -1.5104 2.6199 0.4393 43605TIP3 H287390 3.046 10.858 9.933 -1.0870 -0.4741 -1.8825 43606TIP3 OH287391 10.898 11.335 0.548 0.0739 -0.0371 0.5512 43606TIP3 H187392 10.978 11.284 0.557 0.8167 0.8306 -0.8701 43606TIP3 H287393 10.922 11.423 0.578 -0.8359 -0.1487 1.7182 43607TIP3 OH287394 7.389 10.737 2.924 0.1726 0.4038 -0.5545 43607TIP3 H187395 7.472 10.694 2.943 1.1563 1.8830 -1.3204 43607TIP3 H287396 7.407 10.790 2.847 -1.5114 0.7072 -0.7623 43608TIP3 OH287397 9.949 11.811 0.992 -0.4680 -0.2567 0.3193 43608TIP3 H187398 9.924 11.831 0.902 -0.7667 -0.8394 0.2663 43608TIP3 H287399 9.932 11.717 1.001 3.6577 -1.2943 -0.3938 43609TIP3 OH287400 11.749 4.642 2.779 -0.1067 0.1519 -0.3512 43609TIP3 H187401 11.669 4.632 2.830 0.7576 1.1338 1.2462 43609TIP3 H287402 11.775 4.552 2.758 -2.2767 -0.1849 -2.0473 43610TIP3 OH287403 11.551 5.196 12.602 -0.0008 0.6092 -0.4939 43610TIP3 H187404 11.507 5.144 12.669 -0.7399 1.7779 -0.0495 43610TIP3 H287405 11.521 5.159 12.519 -1.3099 0.9570 -0.1942 43611TIP3 OH287406 1.500 1.435 0.965 -0.4203 0.1444 -0.6674 43611TIP3 H187407 1.461 1.521 0.948 0.1603 0.1965 -1.8059 43611TIP3 H287408 1.430 1.372 0.946 -0.6639 0.3368 -0.4056 43612TIP3 OH287409 8.510 0.036 8.268 0.1894 0.1422 -0.0116 43612TIP3 H187410 8.488 0.129 8.265 -0.8487 -0.0924 -0.0656 43612TIP3 H287411 8.499 0.005 8.178 2.5757 0.3858 -0.4414 43613TIP3 OH287412 10.975 3.533 9.755 -0.0531 -1.1729 0.6173 43613TIP3 H187413 10.904 3.579 9.798 0.0077 0.2119 -0.6655 43613TIP3 H287414 11.008 3.471 9.821 -0.8790 -0.1723 2.0138 43614TIP3 OH287415 5.267 0.726 11.305 0.3867 0.4064 0.3002 43614TIP3 H187416 5.353 0.752 11.272 -0.0058 2.2415 0.6086 43614TIP3 H287417 5.208 0.735 11.231 0.0717 1.4013 0.6567 43615TIP3 OH287418 4.541 4.207 8.481 -0.1241 0.1091 0.5323 43615TIP3 H187419 4.588 4.127 8.457 0.8386 0.7311 0.2586 43615TIP3 H287420 4.562 4.268 8.410 0.8723 1.2594 1.7647 43616TIP3 OH287421 1.408 10.863 4.551 -0.5635 -0.0689 0.3873 43616TIP3 H187422 1.332 10.812 4.578 0.1378 -0.0212 2.7673 43616TIP3 H287423 1.435 10.908 4.632 -0.6352 3.4208 -1.3499 43617TIP3 OH287424 1.975 10.207 3.826 -0.9842 -0.2734 -0.4138 43617TIP3 H187425 1.910 10.137 3.821 0.0019 -1.1586 -1.2984 43617TIP3 H287426 2.055 10.168 3.790 -0.2870 1.1678 -0.4800 43618TIP3 OH287427 5.383 9.834 10.952 -0.1395 -0.2118 -0.1324 43618TIP3 H187428 5.446 9.904 10.969 0.1835 -0.3578 -0.6890 43618TIP3 H287429 5.391 9.776 11.028 0.0683 0.0064 0.0167 43619TIP3 OH287430 1.989 1.056 4.929 -0.9133 -0.7504 -0.3861 43619TIP3 H187431 1.994 0.966 4.898 -0.5543 -0.8343 -0.0953 43619TIP3 H287432 2.053 1.060 5.000 1.6784 0.5978 -2.5949 43620TIP3 OH287433 8.133 7.720 1.220 0.3330 0.8500 -0.1661 43620TIP3 H187434 8.169 7.669 1.292 0.3596 1.0236 -0.0569 43620TIP3 H287435 8.135 7.659 1.145 -1.3977 0.0662 0.3868 43621TIP3 OH287436 6.057 10.084 3.956 -0.5543 -0.0059 0.1921 43621TIP3 H187437 6.007 10.067 4.036 0.1131 1.1754 0.8886 43621TIP3 H287438 6.144 10.049 3.974 -0.5089 -0.0849 -0.1724 43622TIP3 OH287439 6.964 2.625 3.868 -0.1903 0.2780 0.3742 43622TIP3 H187440 6.881 2.622 3.916 -0.4462 -0.4392 -0.0876 43622TIP3 H287441 7.030 2.606 3.934 -0.6043 -1.5294 0.3370 43623TIP3 OH287442 1.297 10.778 2.099 -0.0423 0.2173 0.1933 43623TIP3 H187443 1.302 10.723 2.021 -1.4384 2.9876 -2.0233 43623TIP3 H287444 1.249 10.856 2.071 1.0829 2.2372 3.3286 43624TIP3 OH287445 10.044 11.707 4.190 -0.1801 0.5749 0.1623 43624TIP3 H187446 10.138 11.719 4.201 0.0139 -1.6893 1.7149 43624TIP3 H287447 10.015 11.785 4.143 2.2332 1.9620 0.8084 43625TIP3 OH287448 3.202 5.708 2.159 -0.4712 -0.2495 0.3694 43625TIP3 H187449 3.127 5.721 2.217 -0.9007 0.2286 -0.2879 43625TIP3 H287450 3.233 5.620 2.179 0.4368 0.4792 2.5409 43626TIP3 OH287451 11.640 10.448 12.628 0.2477 0.1971 0.2445 43626TIP3 H187452 11.547 10.453 12.603 0.3006 -0.0552 -0.0029 43626TIP3 H287453 11.687 10.449 12.545 0.4607 0.1708 0.3661 43627TIP3 OH287454 7.008 2.332 12.105 -0.1811 0.4749 -0.4595 43627TIP3 H187455 6.940 2.390 12.071 0.2143 1.4204 0.3119 43627TIP3 H287456 7.085 2.387 12.113 -0.1382 0.2190 1.5500 43628TIP3 OH287457 8.464 11.904 9.283 0.4299 -0.1576 0.4050 43628TIP3 H187458 8.399 11.887 9.215 0.3350 1.2329 0.1256 43628TIP3 H287459 8.470 11.821 9.332 -1.8028 -0.2269 0.6707 43629TIP3 OH287460 6.270 10.623 0.804 -0.1773 0.6091 -0.1351 43629TIP3 H187461 6.296 10.543 0.849 -0.5706 0.3487 -0.3655 43629TIP3 H287462 6.217 10.593 0.730 -0.2550 1.0771 -0.2733 43630TIP3 OH287463 3.449 7.618 10.483 -0.1491 0.2766 -0.2816 43630TIP3 H187464 3.387 7.564 10.532 -0.0040 0.3413 -0.0213 43630TIP3 H287465 3.502 7.660 10.551 -0.5564 1.0997 -0.4610 43631TIP3 OH287466 3.099 9.546 10.845 -0.8271 -0.4671 0.1860 43631TIP3 H187467 3.039 9.522 10.915 -1.4647 -0.1827 -0.2556 43631TIP3 H287468 3.164 9.603 10.888 0.0857 -2.0449 1.0070 43632TIP3 OH287469 5.581 9.216 9.011 -0.0114 0.0523 0.2888 43632TIP3 H187470 5.670 9.246 9.032 0.0809 0.1442 -0.2068 43632TIP3 H287471 5.593 9.150 8.943 -0.2343 -0.9894 1.2487 43633TIP3 OH287472 3.542 7.386 12.563 0.0071 0.0251 -0.1604 43633TIP3 H187473 3.525 7.407 12.471 -1.0119 0.1006 0.0296 43633TIP3 H287474 3.474 7.432 12.611 2.3025 2.5283 0.9340 43634TIP3 OH287475 2.903 9.582 8.920 0.6340 0.1456 0.1865 43634TIP3 H187476 2.829 9.598 8.978 0.6371 0.2951 0.1487 43634TIP3 H287477 2.864 9.558 8.836 0.6302 -0.5095 0.3739 43635TIP3 OH287478 1.986 1.007 1.738 0.6738 0.0733 -0.3939 43635TIP3 H187479 1.942 1.069 1.679 0.4514 0.0417 -0.2625 43635TIP3 H287480 1.915 0.971 1.792 1.1160 1.5371 1.2394 43636TIP3 OH287481 0.919 10.672 3.721 0.2600 -0.5590 0.5240 43636TIP3 H187482 0.885 10.583 3.720 -2.6676 0.4456 -0.7048 43636TIP3 H287483 0.904 10.705 3.632 -1.0981 1.8927 1.5503 43637TIP3 OH287484 4.749 0.991 3.991 -0.1571 0.1830 -0.8766 43637TIP3 H187485 4.692 0.915 3.977 0.3492 0.2034 -3.6225 43637TIP3 H287486 4.828 0.971 3.941 0.8133 1.6576 0.0092 43638TIP3 OH287487 8.956 7.965 9.966 -0.2910 -0.5580 -0.0294 43638TIP3 H187488 8.995 7.880 9.951 -1.1504 -0.7437 -1.3760 43638TIP3 H287489 8.994 8.022 9.899 -1.0589 -0.3422 -0.2997 43639TIP3 OH287490 9.018 3.798 3.218 -0.0172 -0.4840 -0.0875 43639TIP3 H187491 8.954 3.870 3.217 -1.6429 -1.8399 1.2246 43639TIP3 H287492 8.968 3.721 3.193 0.9194 -1.7024 1.5861 43640TIP3 OH287493 10.940 10.856 10.023 -0.4367 0.0510 0.0595 43640TIP3 H187494 10.935 10.877 9.930 1.5502 -0.6775 -0.2630 43640TIP3 H287495 10.907 10.766 10.029 0.8266 -0.4475 -0.2017 43641TIP3 OH287496 9.199 11.598 1.571 0.0157 0.4200 -0.3652 43641TIP3 H187497 9.243 11.674 1.532 -1.9151 2.1170 0.5632 43641TIP3 H287498 9.122 11.584 1.516 -0.7405 0.4603 0.6604 43642TIP3 OH287499 2.181 0.787 2.530 -0.4099 0.4989 -0.4046 43642TIP3 H187500 2.240 0.860 2.545 0.2832 0.0295 -0.7770 43642TIP3 H287501 2.094 0.824 2.538 -0.0682 1.4487 -0.9701 43643TIP3 OH287502 1.204 3.668 9.276 -0.5627 0.0094 -0.0069 43643TIP3 H187503 1.262 3.686 9.202 -0.7925 0.8429 0.0055 43643TIP3 H287504 1.116 3.666 9.238 -0.6503 0.1271 0.1829 43644TIP3 OH287505 6.555 3.124 8.939 0.2526 -0.2336 0.3213 43644TIP3 H187506 6.600 3.109 9.022 -0.9040 0.1050 1.0324 43644TIP3 H287507 6.622 3.109 8.873 2.1546 2.6821 1.3551 43645TIP3 OH287508 9.876 4.234 0.605 -0.0938 -0.0614 -0.0886 43645TIP3 H187509 9.921 4.293 0.666 1.0948 0.2316 -1.2032 43645TIP3 H287510 9.933 4.231 0.528 0.0208 -2.8904 0.0254 43646TIP3 OH287511 5.022 5.947 1.793 0.1710 -0.4671 0.0104 43646TIP3 H187512 5.021 5.851 1.793 -0.4623 -0.4728 -0.8960 43646TIP3 H287513 4.987 5.971 1.707 -2.2668 0.5687 1.1819 43647TIP3 OH287514 10.903 9.289 11.644 -0.7483 -0.6975 -0.4086 43647TIP3 H187515 10.941 9.267 11.729 0.2611 -0.8210 -0.8801 43647TIP3 H287516 10.818 9.330 11.665 -0.1549 0.0143 0.6881 43648TIP3 OH287517 1.286 8.651 8.555 -0.3104 0.2024 0.0050 43648TIP3 H187518 1.230 8.723 8.584 -0.7417 0.4580 -1.3858 43648TIP3 H287519 1.338 8.688 8.483 -0.9919 -1.0140 -1.1700 43649TIP3 OH287520 9.608 2.937 4.089 0.8633 -0.2338 0.3649 43649TIP3 H187521 9.609 3.033 4.090 1.0347 -0.2348 0.3360 43649TIP3 H287522 9.622 2.912 4.181 -2.3384 -0.2170 0.9538 43650TIP3 OH287523 4.187 2.851 12.704 0.0841 -0.2238 0.0132 43650TIP3 H187524 4.198 2.852 12.609 0.2139 -1.3631 -0.0009 43650TIP3 H287525 4.096 2.825 12.718 0.5513 -1.8887 0.1882 43651TIP3 OH287526 6.634 9.003 1.293 0.3398 -0.2319 0.3659 43651TIP3 H187527 6.604 9.012 1.203 -2.1036 -0.5611 1.0592 43651TIP3 H287528 6.681 8.920 1.295 3.4114 1.3094 -1.2455 43652TIP3 OH287529 4.681 9.900 10.205 -0.4579 -0.0211 0.6219 43652TIP3 H187530 4.735 9.956 10.260 0.6890 1.6092 -1.9800 43652TIP3 H287531 4.733 9.821 10.191 0.3709 0.6286 -0.0983 43653TIP3 OH287532 4.012 6.967 12.234 0.7727 0.1432 -0.1123 43653TIP3 H187533 3.952 6.934 12.301 -1.4409 0.5392 -1.7781 43653TIP3 H287534 3.996 7.061 12.231 1.3617 0.2350 -0.7132 43654TIP3 OH287535 3.926 10.886 2.521 -0.0790 -0.5486 0.8247 43654TIP3 H187536 3.887 10.934 2.594 -1.0503 0.7165 -0.4795 43654TIP3 H287537 3.867 10.812 2.507 -1.6266 0.8591 -0.5540 43655TIP3 OH287538 2.636 2.771 11.046 0.1462 -0.4095 0.0225 43655TIP3 H187539 2.714 2.827 11.037 0.1366 -0.2498 0.8745 43655TIP3 H287540 2.565 2.825 11.012 0.0828 0.2457 1.1501 43656TIP3 OH287541 1.350 0.288 0.611 -0.1304 0.2110 -0.1457 43656TIP3 H187542 1.420 0.319 0.554 -0.4882 0.7134 -0.3135 43656TIP3 H287543 1.302 0.224 0.558 0.6644 -0.7368 0.2323 43657TIP3 OH287544 3.618 6.024 9.726 -0.0452 -0.3214 0.1414 43657TIP3 H187545 3.710 6.052 9.730 0.2285 -0.7071 -2.0151 43657TIP3 H287546 3.577 6.084 9.664 -0.4391 -2.0129 -1.3402 43658TIP3 OH287547 6.038 7.967 0.992 -0.2003 0.2486 0.3162 43658TIP3 H187548 5.966 8.000 1.046 -2.2811 -0.0703 -2.0829 43658TIP3 H287549 6.098 8.041 0.985 -0.1250 0.4673 2.5309 43659TIP3 OH287550 5.211 3.364 1.863 -0.0200 0.4005 -0.3565 43659TIP3 H187551 5.245 3.290 1.914 0.0476 0.0101 -0.9650 43659TIP3 H287552 5.204 3.435 1.927 -0.9480 -0.3808 0.4418 43660TIP3 OH287553 3.391 1.798 0.624 0.0394 0.0651 -0.3455 43660TIP3 H187554 3.401 1.889 0.650 0.2666 -0.3315 1.0555 43660TIP3 H287555 3.388 1.749 0.707 0.4429 -1.2492 -1.0685 43661TIP3 OH287556 1.181 3.781 0.673 -0.4856 0.3251 0.2180 43661TIP3 H187557 1.131 3.863 0.676 0.8457 1.1829 -0.1825 43661TIP3 H287558 1.208 3.773 0.582 1.3031 0.6449 0.6849 43662TIP3 OH287559 11.283 0.863 8.430 -0.3450 0.0954 0.0509 43662TIP3 H187560 11.303 0.826 8.516 -2.1044 -0.7625 0.1554 43662TIP3 H287561 11.287 0.788 8.371 1.4330 0.7833 -0.7584 43663TIP3 OH287562 10.292 2.915 8.991 0.5432 -0.3389 -0.3451 43663TIP3 H187563 10.339 2.832 8.995 0.7986 -0.1487 0.9496 43663TIP3 H287564 10.228 2.903 8.921 1.1386 -1.3226 -0.7417 43664TIP3 OH287565 10.095 10.426 8.867 0.3104 -0.1159 -0.6355 43664TIP3 H187566 10.164 10.435 8.933 -1.5611 -2.1753 1.7858 43664TIP3 H287567 10.108 10.339 8.830 -0.6589 -0.3423 -0.4832 43665TIP3 OH287568 9.792 3.449 3.686 -0.3380 -0.6146 -0.2440 43665TIP3 H187569 9.736 3.376 3.662 0.2948 -1.6101 1.1623 43665TIP3 H287570 9.876 3.409 3.709 0.3179 0.6376 -0.3345 43666TIP3 OH287571 9.938 4.347 8.623 0.6099 0.2674 -0.7167 43666TIP3 H187572 9.880 4.277 8.593 0.3513 -0.5131 1.4265 43666TIP3 H287573 9.985 4.374 8.545 -0.5888 -1.0615 -1.9549 43667TIP3 OH287574 11.040 6.398 8.277 -0.1447 -0.4190 0.4137 43667TIP3 H187575 11.040 6.464 8.346 -0.6610 0.0248 -0.0010 43667TIP3 H287576 10.986 6.327 8.311 -1.1633 0.1871 0.1178 43668TIP3 OH287577 0.718 8.269 0.041 -0.4476 -0.2057 -0.4738 43668TIP3 H187578 0.648 8.283 -0.022 0.4048 0.2523 -1.3514 43668TIP3 H287579 0.697 8.326 0.115 0.1149 1.6068 -1.6597 43669TIP3 OH287580 9.351 10.463 12.638 0.7375 -0.2368 0.3373 43669TIP3 H187581 9.346 10.491 12.547 1.3225 0.1079 0.4102 43669TIP3 H287582 9.440 10.482 12.665 0.0230 1.5937 1.5889 43670TIP3 OH287583 5.204 8.475 2.589 0.2167 0.2626 -0.1907 43670TIP3 H187584 5.240 8.417 2.522 0.9650 2.0300 -1.3775 43670TIP3 H287585 5.144 8.533 2.542 -1.8155 -0.5493 1.2373 43671TIP3 OH287586 8.422 7.908 0.207 0.3109 -0.1868 -0.0439 43671TIP3 H187587 8.407 7.967 0.281 -0.2111 -1.6268 1.0370 43671TIP3 H287588 8.509 7.871 0.223 0.7279 0.4245 -0.8324 43672TIP3 OH287589 4.586 10.249 2.829 0.2908 -0.3354 -0.5674 43672TIP3 H187590 4.678 10.223 2.833 0.0476 -1.1441 0.1868 43672TIP3 H287591 4.583 10.333 2.875 0.5941 -0.5046 -0.2268 43673TIP3 OH287592 9.145 4.036 4.364 0.8010 0.4940 0.0030 43673TIP3 H187593 9.166 4.129 4.355 0.1470 0.9128 2.0831 43673TIP3 H287594 9.059 4.035 4.406 2.5820 -0.8508 4.1310 43674TIP3 OH287595 8.005 11.061 12.421 -0.3446 0.0601 -0.4801 43674TIP3 H187596 8.036 11.135 12.369 0.0089 -0.7267 -1.4077 43674TIP3 H287597 7.971 10.998 12.358 2.5876 -2.1270 -0.0890 43675TIP3 OH287598 10.873 4.157 2.223 0.0294 0.3668 -0.0631 43675TIP3 H187599 10.832 4.230 2.269 -1.2979 -0.9975 0.9958 43675TIP3 H287600 10.886 4.090 2.290 1.3821 -0.3333 -0.9736 43676TIP3 OH287601 6.452 3.822 12.011 0.4224 -0.0173 -0.0767 43676TIP3 H187602 6.539 3.847 12.044 0.1967 -1.7289 2.0342 43676TIP3 H287603 6.427 3.894 11.953 2.9764 0.8145 -0.2618 43677TIP3 OH287604 2.122 1.363 1.105 0.1242 -0.0150 -0.2065 43677TIP3 H187605 2.159 1.275 1.096 0.1709 0.1555 -1.9102 43677TIP3 H287606 2.033 1.349 1.136 0.5050 -0.5841 0.6809 43678TIP3 OH287607 8.308 3.537 3.392 0.1439 -0.1357 -0.1182 43678TIP3 H187608 8.388 3.488 3.408 0.1094 0.0311 0.5579 43678TIP3 H287609 8.336 3.613 3.341 0.2413 -0.6832 -0.9000 43679TIP3 OH287610 5.638 10.783 0.817 0.2506 0.1500 -0.0991 43679TIP3 H187611 5.693 10.850 0.856 0.9609 -0.5298 0.0986 43679TIP3 H287612 5.667 10.777 0.726 0.6739 -0.3648 0.0629 43680TIP3 OH287613 2.012 3.842 10.316 -0.0404 0.0745 -0.0497 43680TIP3 H187614 2.103 3.846 10.288 -0.2465 0.8711 -0.6629 43680TIP3 H287615 1.967 3.795 10.246 0.2348 -2.2823 1.2658 43681TIP3 OH287616 10.307 8.567 4.608 0.5510 0.2782 0.3951 43681TIP3 H187617 10.227 8.565 4.660 0.2722 0.6108 -0.0128 43681TIP3 H287618 10.313 8.657 4.576 0.1305 -0.1573 -1.0209 43682TIP3 OH287619 2.302 7.005 2.854 -0.3857 0.3742 0.1812 43682TIP3 H187620 2.214 7.041 2.865 -0.5721 -0.2858 1.0337 43682TIP3 H287621 2.356 7.079 2.828 -0.9053 1.1091 1.1311 43683TIP3 OH287622 4.174 10.011 3.029 -0.8640 -0.1695 0.0628 43683TIP3 H187623 4.240 10.028 3.095 -1.5078 0.9858 0.4377 43683TIP3 H287624 4.170 10.092 2.977 -1.0874 -0.6853 -0.7537 43684TIP3 OH287625 8.202 3.263 10.096 -0.1137 -0.2711 0.2370 43684TIP3 H187626 8.212 3.345 10.145 -0.9516 -1.2214 2.0530 43684TIP3 H287627 8.287 3.251 10.054 0.0870 1.4274 0.0729 43685TIP3 OH287628 7.852 6.470 12.867 0.8601 0.4678 0.2745 43685TIP3 H187629 7.841 6.445 12.959 1.1032 1.1623 0.4960 43685TIP3 H287630 7.835 6.389 12.818 -0.0436 0.2792 0.8823 43686TIP3 OH287631 4.268 0.087 8.395 0.3994 -0.0805 0.1766 43686TIP3 H187632 4.310 0.042 8.321 -0.8089 -1.5493 0.3345 43686TIP3 H287633 4.188 0.124 8.358 0.4016 0.2514 0.4989 43687TIP3 OH287634 9.199 8.779 2.458 0.3915 0.6606 0.7099 43687TIP3 H187635 9.145 8.798 2.535 -0.8237 -1.4266 0.4292 43687TIP3 H287636 9.162 8.834 2.389 -0.0387 0.7535 1.0133 43688TIP3 OH287637 5.836 10.672 1.611 0.1219 0.1150 0.2026 43688TIP3 H187638 5.792 10.609 1.555 -2.3323 2.0140 -0.1971 43688TIP3 H287639 5.929 10.649 1.606 -0.4162 -1.9515 -1.7758 43689TIP3 OH287640 11.473 8.128 3.477 0.4064 -0.3664 0.5374 43689TIP3 H187641 11.528 8.053 3.454 2.1865 0.0674 3.0185 43689TIP3 H287642 11.533 8.192 3.515 -1.6172 0.7098 2.1376 43690TIP3 OH287643 3.168 11.188 10.573 -0.3013 -0.2722 -0.2117 43690TIP3 H187644 3.222 11.121 10.615 0.3284 -0.0026 -0.5800 43690TIP3 H287645 3.190 11.269 10.619 0.3618 0.0177 -1.0040 43691TIP3 OH287646 10.107 7.453 1.927 -0.3073 -0.0676 -0.3872 43691TIP3 H187647 10.201 7.441 1.939 -0.4362 1.1644 2.7304 43691TIP3 H287648 10.070 7.365 1.933 0.5053 -0.3670 0.3714 43692TIP3 OH287649 3.858 5.852 3.532 0.4341 0.3430 -0.2028 43692TIP3 H187650 3.784 5.904 3.498 1.1783 0.7507 -1.2745 43692TIP3 H287651 3.874 5.787 3.464 1.6496 0.8526 -0.4355 43693TIP3 OH287652 2.746 9.795 9.414 0.0619 -0.3641 0.1696 43693TIP3 H187653 2.683 9.839 9.356 0.3964 0.0812 0.1360 43693TIP3 H287654 2.746 9.849 9.493 1.3099 0.3668 -0.2942 43694TIP3 OH287655 0.499 1.492 1.344 -0.0183 0.8572 -0.0057 43694TIP3 H187656 0.466 1.479 1.433 2.9257 1.5110 1.3036 43694TIP3 H287657 0.438 1.555 1.304 -1.4694 0.4467 1.4803 43695TIP3 OH287658 7.583 8.889 9.717 -0.2097 0.0859 -0.1077 43695TIP3 H187659 7.637 8.904 9.639 2.5592 -0.9260 1.4745 43695TIP3 H287660 7.619 8.948 9.783 -0.3104 -1.3585 1.3074 43696TIP3 OH287661 9.676 6.038 10.723 0.4125 0.2383 -0.0497 43696TIP3 H187662 9.629 6.116 10.695 -0.5653 0.1609 1.2875 43696TIP3 H287663 9.654 5.972 10.657 0.0266 0.6788 -0.3705 43697TIP3 OH287664 11.805 5.123 2.826 -0.6560 -0.7600 0.1919 43697TIP3 H187665 11.813 5.071 2.746 1.6574 0.2787 -0.3490 43697TIP3 H287666 11.871 5.087 2.885 0.3427 0.8970 0.1540 43698TIP3 OH287667 8.989 8.071 0.732 -0.4466 -0.5636 0.1546 43698TIP3 H187668 8.898 8.084 0.705 -0.7813 1.1420 1.9063 43698TIP3 H287669 9.016 8.155 0.769 2.8931 -0.0148 -2.9793 43699TIP3 OH287670 0.981 10.775 0.030 0.5848 0.1102 0.0014 43699TIP3 H187671 0.994 10.711 -0.040 0.0513 0.2445 -0.2259 43699TIP3 H287672 0.899 10.748 0.072 0.1074 0.9141 -0.3998 43700TIP3 OH287673 0.606 9.663 11.162 -0.7636 -0.0571 0.0982 43700TIP3 H187674 0.579 9.691 11.074 2.0658 -0.4231 -0.9982 43700TIP3 H287675 0.618 9.744 11.211 -3.1977 0.1280 0.4852 43701TIP3 OH287676 0.051 4.749 0.349 0.6559 -0.2289 0.5094 43701TIP3 H187677 0.043 4.677 0.412 1.4270 1.1486 2.2652 43701TIP3 H287678 0.097 4.710 0.275 -1.0034 -2.1146 0.3810 43702TIP3 OH287679 10.165 7.189 12.178 -0.2333 0.0869 -0.2922 43702TIP3 H187680 10.258 7.167 12.172 -0.2956 -0.2801 0.0145 43702TIP3 H287681 10.153 7.261 12.117 0.7854 1.8941 1.5122 43703TIP3 OH287682 11.390 1.210 4.535 0.1086 0.0373 0.1074 43703TIP3 H187683 11.380 1.220 4.630 2.0182 -0.4565 0.4079 43703TIP3 H287684 11.420 1.297 4.506 -0.7700 0.2759 -0.1049 43704TIP3 OH287685 4.531 5.892 11.271 -0.4095 -0.1069 0.0971 43704TIP3 H187686 4.518 5.966 11.330 -0.0571 -1.3261 1.7917 43704TIP3 H287687 4.442 5.861 11.253 -0.5038 -0.1513 0.6023 43705TIP3 OH287688 7.371 1.711 2.542 -0.2072 -0.1930 -0.0237 43705TIP3 H187689 7.342 1.759 2.620 -0.8791 1.3902 -1.1902 43705TIP3 H287690 7.409 1.778 2.486 -1.9293 -0.8299 -2.0934 43706TIP3 OH287691 0.615 4.304 0.049 -0.4628 -0.2562 0.6282 43706TIP3 H187692 0.557 4.233 0.077 -0.2669 -0.5764 0.2301 43706TIP3 H287693 0.635 4.284 -0.042 1.4853 -0.9787 1.1604 43707TIP3 OH287694 6.642 6.930 10.954 -0.6866 -0.5697 -0.6631 43707TIP3 H187695 6.632 7.007 11.011 -0.3040 0.6541 -2.1611 43707TIP3 H287696 6.553 6.909 10.926 -0.6723 0.3246 -1.4517 43708TIP3 OH287697 9.653 10.071 10.666 0.5359 0.1903 -0.2376 43708TIP3 H187698 9.648 10.002 10.732 2.2552 0.1484 -0.1053 43708TIP3 H287699 9.729 10.047 10.613 0.3268 1.2580 -1.0386 43709TIP3 OH287700 8.821 5.743 10.569 -0.2043 0.4080 0.6307 43709TIP3 H187701 8.833 5.690 10.490 0.4759 0.1567 0.8897 43709TIP3 H287702 8.870 5.824 10.551 0.4886 0.0901 1.0288 43710TIP3 OH287703 8.566 7.451 1.847 -0.7194 -0.4061 0.4141 43710TIP3 H187704 8.582 7.519 1.781 1.4933 -0.2113 1.0455 43710TIP3 H287705 8.477 7.420 1.830 -0.0771 -0.7226 -2.9896 43711TIP3 OH287706 8.420 11.699 11.977 -0.8435 -0.5923 -0.6493 43711TIP3 H187707 8.501 11.722 11.931 -0.8672 -0.3507 -0.5718 43711TIP3 H287708 8.354 11.757 11.938 -0.9697 -0.7588 -0.6821 43712TIP3 OH287709 11.160 7.041 3.375 0.0294 -0.3778 -0.3055 43712TIP3 H187710 11.135 7.118 3.323 -1.5042 -0.7426 -0.1709 43712TIP3 H287711 11.164 7.074 3.465 0.7049 -0.1709 -0.4106 43713TIP3 OH287712 5.081 2.388 11.533 0.6034 -0.4595 0.4366 43713TIP3 H187713 5.119 2.396 11.446 2.8247 -1.2880 1.2516 43713TIP3 H287714 5.088 2.476 11.570 -1.9049 0.3131 -0.7392 43714TIP3 OH287715 11.129 10.460 10.202 -0.1553 -0.1164 -0.0397 43714TIP3 H187716 11.151 10.446 10.109 -0.5625 0.9576 -0.3118 43714TIP3 H287717 11.209 10.434 10.249 -0.5734 -2.5453 -0.5064 43715TIP3 OH287718 8.411 8.109 10.658 0.5392 -0.1640 -0.0688 43715TIP3 H187719 8.410 8.041 10.725 -1.2649 -0.6807 -0.5605 43715TIP3 H287720 8.459 8.070 10.585 -0.8665 -1.1405 -0.5194 43716TIP3 OH287721 4.368 6.311 12.776 0.1383 0.0847 -0.2418 43716TIP3 H187722 4.446 6.282 12.730 0.5611 0.8088 -0.0008 43716TIP3 H287723 4.386 6.402 12.798 -0.6012 0.1331 0.1936 43717TIP3 OH287724 7.657 8.010 3.476 0.1481 -0.1951 -0.3177 43717TIP3 H187725 7.622 7.927 3.507 0.0779 -0.4915 -1.1851 43717TIP3 H287726 7.587 8.073 3.492 -0.6542 -0.7033 -1.6492 43718TIP3 OH287727 10.832 7.976 3.270 0.3303 0.2974 0.0793 43718TIP3 H187728 10.874 8.062 3.266 -0.2642 0.6213 0.5770 43718TIP3 H287729 10.765 7.979 3.201 1.0048 -0.1546 -0.5993 43719TIP3 OH287730 5.166 3.238 9.085 -0.0457 0.2157 -0.5175 43719TIP3 H187731 5.132 3.159 9.043 -1.3423 -0.0023 0.8424 43719TIP3 H287732 5.121 3.240 9.170 2.3029 0.7224 0.7838 43720TIP3 OH287733 6.645 5.115 4.705 -0.0252 -0.2574 0.3413 43720TIP3 H187734 6.694 5.041 4.668 1.4097 1.1686 -0.7425 43720TIP3 H287735 6.561 5.112 4.660 0.3469 -0.7216 -0.3591 43721TIP3 OH287736 1.938 4.753 12.928 0.3963 0.0933 -0.3604 43721TIP3 H187737 1.976 4.838 12.949 -0.2710 0.0400 1.2485 43721TIP3 H287738 1.972 4.731 12.841 1.3162 1.5635 -0.3930 43722TIP3 OH287739 8.290 2.680 1.141 0.6212 0.0508 0.0635 43722TIP3 H187740 8.254 2.592 1.154 0.6746 0.0096 -0.0747 43722TIP3 H287741 8.364 2.667 1.083 0.3750 0.2423 -0.2937 43723TIP3 OH287742 11.665 1.087 10.071 -0.1770 -0.3709 0.4297 43723TIP3 H187743 11.731 1.084 10.002 -1.4766 -0.7156 -0.8435 43723TIP3 H287744 11.716 1.092 10.152 1.4190 -1.5100 -0.4459 43724TIP3 OH287745 0.145 4.794 4.604 0.3828 -0.1829 -0.2593 43724TIP3 H187746 0.217 4.854 4.589 -0.1564 0.2621 -1.1733 43724TIP3 H287747 0.167 4.750 4.686 1.2916 0.5075 -0.1151 43725TIP3 OH287748 6.941 10.534 9.711 0.3902 -0.0389 0.5643 43725TIP3 H187749 6.879 10.588 9.759 -0.6346 -0.2962 -0.4383 43725TIP3 H287750 6.889 10.492 9.643 1.6495 -0.3044 -0.2716 43726TIP3 OH287751 3.227 4.761 9.183 -0.1271 0.0346 0.4527 43726TIP3 H187752 3.267 4.751 9.096 0.3055 3.1077 0.1907 43726TIP3 H287753 3.133 4.758 9.166 -0.0433 0.2268 -0.0821 43727TIP3 OH287754 2.897 3.846 10.764 -0.6325 -0.2469 -0.0656 43727TIP3 H187755 2.935 3.932 10.785 -2.1929 0.0569 1.8412 43727TIP3 H287756 2.889 3.847 10.668 -0.6615 1.7727 -0.0979 43728TIP3 OH287757 3.813 10.681 0.199 -0.0251 0.4446 -0.3935 43728TIP3 H187758 3.839 10.601 0.245 0.1383 -1.1208 -3.0087 43728TIP3 H287759 3.830 10.662 0.107 -0.9229 3.1705 -1.2113 43729TIP3 OH287760 7.280 5.396 9.498 -0.3326 -0.3825 -0.6133 43729TIP3 H187761 7.270 5.327 9.563 -1.1209 0.8090 0.5924 43729TIP3 H287762 7.324 5.467 9.545 1.4688 -0.4261 -2.1184 43730TIP3 OH287763 3.616 7.079 8.846 -0.2285 0.0896 -0.1841 43730TIP3 H187764 3.648 7.159 8.805 0.4434 1.0723 2.0738 43730TIP3 H287765 3.671 7.009 8.808 0.7531 1.0161 -0.5212 43731TIP3 OH287766 2.290 6.378 3.271 -0.1074 0.3058 0.1270 43731TIP3 H187767 2.369 6.419 3.306 0.2772 0.3278 -0.7392 43731TIP3 H287768 2.236 6.452 3.242 -0.3408 0.2803 0.4924 43732TIP3 OH287769 4.884 11.378 2.121 0.2584 0.0163 0.1186 43732TIP3 H187770 4.938 11.382 2.200 -1.4893 0.1460 1.3783 43732TIP3 H287771 4.816 11.444 2.135 -2.0695 -2.2166 0.1002 43733TIP3 OH287772 8.902 1.697 10.415 -0.5269 -0.0976 1.0173 43733TIP3 H187773 8.895 1.670 10.507 -3.1927 -0.9224 0.6791 43733TIP3 H287774 8.816 1.735 10.395 -0.7823 -1.8158 -1.6810 43734TIP3 OH287775 9.811 10.995 12.212 0.1290 0.6873 -0.0831 43734TIP3 H187776 9.761 10.996 12.131 -0.3448 1.8359 0.2050 43734TIP3 H287777 9.809 10.904 12.240 -0.4824 0.4434 -0.8834 43735TIP3 OH287778 5.757 10.755 11.768 0.2399 0.2491 -0.2837 43735TIP3 H187779 5.757 10.845 11.800 -1.2618 0.8316 -1.7116 43735TIP3 H287780 5.673 10.747 11.722 0.6278 -1.6818 -0.7336 43736TIP3 OH287781 10.110 3.399 0.603 0.1011 0.6238 0.5763 43736TIP3 H187782 10.206 3.400 0.601 0.2451 -2.3853 0.7207 43736TIP3 H287783 10.088 3.312 0.638 -2.6711 0.4059 -1.3743 43737TIP3 OH287784 6.214 8.134 4.883 -0.4526 -0.2668 0.5040 43737TIP3 H187785 6.205 8.040 4.874 -0.3561 -0.4325 1.8718 43737TIP3 H287786 6.170 8.155 4.966 -1.4443 1.0486 -0.3053 43738TIP3 OH287787 8.086 2.317 11.154 -0.0826 0.0713 -0.1644 43738TIP3 H187788 8.161 2.258 11.161 -0.4902 -0.3961 0.3039 43738TIP3 H287789 8.049 2.320 11.242 -0.7222 0.1636 -0.4301 43739TIP3 OH287790 6.397 1.481 0.976 -0.1010 0.3090 -0.6265 43739TIP3 H187791 6.308 1.455 1.000 0.5497 -1.1049 0.3814 43739TIP3 H287792 6.393 1.576 0.970 -1.5298 0.3198 0.0377 43740TIP3 OH287793 2.887 6.400 2.440 0.1644 -0.0450 -0.2345 43740TIP3 H187794 2.863 6.493 2.443 1.4793 0.2924 1.2097 43740TIP3 H287795 2.815 6.358 2.392 -1.1269 1.5027 0.2641 43741TIP3 OH287796 3.666 5.433 12.142 0.2832 -0.7770 0.2290 43741TIP3 H187797 3.582 5.396 12.115 -0.7254 1.0728 0.6601 43741TIP3 H287798 3.706 5.464 12.061 -0.3834 0.1196 0.2270 43742TIP3 OH287799 0.031 1.719 10.332 -0.2687 -0.0104 -0.4463 43742TIP3 H187800 -0.011 1.805 10.333 0.8852 0.5914 1.0931 43742TIP3 H287801 -0.017 1.669 10.266 -0.5334 2.0191 -1.8750 43743TIP3 OH287802 10.265 10.400 9.072 0.2002 -0.4177 0.4390 43743TIP3 H187803 10.344 10.356 9.041 1.7514 1.2324 1.8155 43743TIP3 H287804 10.222 10.335 9.128 1.0673 -1.0368 0.4015 43744TIP3 OH287805 2.925 10.201 10.005 -0.0897 -0.8749 0.2938 43744TIP3 H187806 2.945 10.186 10.097 -1.6194 -0.4068 0.7344 43744TIP3 H287807 2.954 10.291 9.988 -2.2430 0.0619 1.1222 43745TIP3 OH287808 4.678 7.297 2.631 -0.3580 -0.0512 0.7059 43745TIP3 H187809 4.728 7.378 2.640 1.5129 -0.9192 -1.0441 43745TIP3 H287810 4.689 7.271 2.539 -2.5708 -1.2695 0.7015 43746TIP3 OH287811 6.096 3.245 3.362 -0.0741 0.4438 0.3501 43746TIP3 H187812 6.048 3.177 3.314 -0.2916 0.7659 0.1089 43746TIP3 H287813 6.041 3.322 3.356 1.1204 1.2198 -1.1444 43747TIP3 OH287814 7.984 4.613 11.491 0.4743 0.0503 -0.1484 43747TIP3 H187815 8.074 4.605 11.523 0.5924 -2.0521 -0.8649 43747TIP3 H287816 7.985 4.570 11.406 -1.0913 0.5463 -0.4503 43748TIP3 OH287817 7.713 3.809 1.816 0.0944 0.2607 0.5076 43748TIP3 H187818 7.710 3.737 1.879 -2.1665 -0.1929 -0.0246 43748TIP3 H287819 7.732 3.766 1.732 -0.3157 0.3850 0.3459 43749TIP3 OH287820 0.325 6.887 9.906 0.0967 0.1041 0.0326 43749TIP3 H187821 0.382 6.845 9.970 1.0480 1.9741 0.5007 43749TIP3 H287822 0.384 6.917 9.837 -0.5832 0.3699 -0.4491 43750TIP3 OH287823 9.749 3.318 2.218 0.2026 0.0664 0.2450 43750TIP3 H187824 9.815 3.298 2.152 -0.6256 2.2619 -1.3678 43750TIP3 H287825 9.707 3.233 2.236 1.7197 -0.9123 -0.5928 43751TIP3 OH287826 1.374 1.882 0.563 -0.2111 -0.5608 0.3126 43751TIP3 H187827 1.363 1.977 0.564 -1.5026 -0.6230 -1.5939 43751TIP3 H287828 1.432 1.865 0.488 0.3505 -1.2760 0.8839 43752TIP3 OH287829 3.576 4.934 10.076 0.3126 -0.1354 0.1077 43752TIP3 H187830 3.667 4.905 10.080 0.6129 0.4921 -1.4041 43752TIP3 H287831 3.543 4.895 9.995 -0.7579 -0.3327 0.6288 43753TIP3 OH287832 3.930 8.731 3.136 0.3525 -0.0159 0.5826 43753TIP3 H187833 4.002 8.786 3.107 0.3755 -0.0326 0.6087 43753TIP3 H287834 3.952 8.708 3.226 2.0386 -2.8077 -0.4087 43754TIP3 OH287835 6.618 5.581 3.399 -0.1810 0.1199 0.7832 43754TIP3 H187836 6.684 5.550 3.462 0.1306 1.5274 1.1746 43754TIP3 H287837 6.610 5.510 3.336 -0.8421 -1.5672 2.6475 43755TIP3 OH287838 8.289 7.703 11.785 -0.1520 -0.4973 0.2971 43755TIP3 H187839 8.201 7.737 11.771 0.0397 -0.3860 -0.6879 43755TIP3 H287840 8.277 7.628 11.844 -0.7242 0.4505 1.4374 43756TIP3 OH287841 2.601 9.888 1.612 -0.3656 0.5385 0.1508 43756TIP3 H187842 2.606 9.795 1.590 -3.7362 0.4112 -0.6355 43756TIP3 H287843 2.579 9.931 1.530 0.9612 2.0542 0.5379 43757TIP3 OH287844 10.834 3.543 1.732 -0.4513 0.0695 -0.6667 43757TIP3 H187845 10.856 3.633 1.756 0.2700 0.0147 -1.0904 43757TIP3 H287846 10.907 3.491 1.766 -0.0073 -0.1499 -1.8964 43758TIP3 OH287847 10.488 5.294 4.376 -0.8060 -0.5035 0.4598 43758TIP3 H187848 10.432 5.277 4.452 -0.5797 -1.5391 0.4155 43758TIP3 H287849 10.570 5.327 4.413 -0.7345 -0.9066 0.6640 43759TIP3 OH287850 1.928 11.392 0.444 0.0784 0.2130 0.3177 43759TIP3 H187851 1.924 11.454 0.372 2.4687 0.9470 0.7261 43759TIP3 H287852 1.935 11.446 0.523 -0.0099 -0.5872 0.8974 43760TIP3 OH287853 9.145 10.845 1.451 -0.6448 -0.2576 -0.1856 43760TIP3 H187854 9.148 10.754 1.421 0.4152 -0.0368 -0.8161 43760TIP3 H287855 9.175 10.896 1.376 1.9248 0.3313 1.1210 43761TIP3 OH287856 10.656 11.133 2.738 -0.4454 -0.3700 0.1835 43761TIP3 H187857 10.710 11.184 2.678 -0.5242 0.4306 0.7842 43761TIP3 H287858 10.569 11.173 2.732 -0.1797 0.5215 1.7289 43762TIP3 OH287859 7.411 4.086 5.053 0.6360 0.5978 -0.0679 43762TIP3 H187860 7.391 3.999 5.020 1.2789 0.3964 0.0607 43762TIP3 H287861 7.458 4.129 4.980 -0.3857 1.1206 -0.4321 43763TIP3 OH287862 4.419 10.523 0.572 0.3823 0.1571 0.7861 43763TIP3 H187863 4.491 10.476 0.615 0.8957 -0.0199 -0.2285 43763TIP3 H287864 4.386 10.583 0.639 0.8142 -0.4705 1.5842 43764TIP3 OH287865 9.480 10.641 11.527 0.0144 -0.1462 0.2763 43764TIP3 H187866 9.480 10.545 11.518 0.1638 -0.1761 0.5512 43764TIP3 H287867 9.505 10.673 11.441 -0.5193 -0.3361 0.0470 43765TIP3 OH287868 2.946 9.799 9.633 -0.0993 0.4736 -0.2507 43765TIP3 H187869 3.005 9.743 9.582 1.4810 1.2732 0.6306 43765TIP3 H287870 2.910 9.742 9.700 -1.6753 -0.4279 -1.7648 43766TIP3 OH287871 7.879 8.180 8.935 -0.0192 -0.3920 -0.0822 43766TIP3 H187872 7.850 8.214 8.850 1.8398 0.4873 -0.4251 43766TIP3 H287873 7.823 8.223 8.999 0.4391 1.2054 -0.6988 43767TIP3 OH287874 5.571 1.671 1.711 0.0720 -0.7671 0.4067 43767TIP3 H187875 5.538 1.745 1.659 -0.9087 -1.8816 -0.6247 43767TIP3 H287876 5.648 1.706 1.756 -1.7504 1.6163 1.9273 43768TIP3 OH287877 0.360 8.570 9.857 -0.1956 0.3930 -0.1607 43768TIP3 H187878 0.384 8.524 9.937 0.2394 0.7069 -0.1072 43768TIP3 H287879 0.355 8.662 9.883 -1.7950 0.3216 -0.0870 43769TIP3 OH287880 1.935 2.001 0.598 -0.4065 -0.0211 0.3133 43769TIP3 H187881 1.856 1.979 0.646 -1.1602 -1.2801 -1.4124 43769TIP3 H287882 1.934 1.944 0.521 1.7044 0.5802 -0.2387 43770TIP3 OH287883 3.208 8.711 4.662 0.0262 -0.0540 -0.0055 43770TIP3 H187884 3.294 8.734 4.700 -0.5769 0.9250 0.8262 43770TIP3 H287885 3.199 8.617 4.678 1.4633 -0.4374 -1.2096 43771TIP3 OH287886 4.332 4.830 1.061 -0.0705 -0.4719 0.2974 43771TIP3 H187887 4.238 4.846 1.066 0.1957 1.1066 0.9291 43771TIP3 H287888 4.351 4.821 0.968 -0.7546 -0.2494 0.1362 43772TIP3 OH287889 2.795 8.483 9.482 0.4692 0.3952 0.2553 43772TIP3 H187890 2.840 8.404 9.510 1.2654 1.0078 0.7484 43772TIP3 H287891 2.725 8.452 9.425 -1.6041 -0.9748 3.2741 43773TIP3 OH287892 9.441 2.708 1.392 0.1147 0.8140 0.1727 43773TIP3 H187893 9.496 2.766 1.444 -0.1194 -0.1449 1.5654 43773TIP3 H287894 9.364 2.760 1.372 0.2290 1.2282 0.7725 43774TIP3 OH287895 2.337 4.379 10.024 -0.3762 -0.0037 0.0571 43774TIP3 H187896 2.379 4.432 10.093 0.3003 -0.2941 -0.1303 43774TIP3 H287897 2.265 4.334 10.069 1.2950 -1.8019 1.0796 43775TIP3 OH287898 5.421 7.118 2.823 0.2821 0.2755 0.3658 43775TIP3 H187899 5.359 7.190 2.835 -0.2232 0.1377 -1.1683 43775TIP3 H287900 5.367 7.042 2.804 0.8751 -0.1311 0.2679 43776TIP3 OH287901 2.797 7.411 2.391 -0.6333 0.5593 -0.5499 43776TIP3 H187902 2.840 7.473 2.450 -1.5718 1.0358 -0.3579 43776TIP3 H287903 2.869 7.375 2.339 0.0809 0.8815 0.1857 43777TIP3 OH287904 3.749 10.809 11.738 -0.1083 0.3726 -0.0006 43777TIP3 H187905 3.784 10.877 11.681 0.9846 -0.7287 -0.7041 43777TIP3 H287906 3.714 10.743 11.677 0.1965 -0.3714 0.6135 43778TIP3 OH287907 4.744 0.300 12.256 0.2570 -0.0560 0.1719 43778TIP3 H187908 4.753 0.313 12.350 1.2210 1.6302 -0.1084 43778TIP3 H287909 4.708 0.212 12.247 0.5289 -0.4065 2.0887 43779TIP3 OH287910 1.080 5.472 2.893 -0.3292 -0.2948 0.2125 43779TIP3 H187911 1.053 5.380 2.897 -1.3807 0.0294 2.8718 43779TIP3 H287912 1.161 5.475 2.943 0.9270 -0.0739 -1.7354 43780TIP3 OH287913 9.855 8.192 10.603 -0.1405 0.3455 -0.3967 43780TIP3 H187914 9.790 8.247 10.646 -0.1223 0.8423 -1.0003 43780TIP3 H287915 9.919 8.253 10.565 1.1282 -0.1480 0.8515 43781TIP3 OH287916 2.930 9.257 1.473 -0.6992 -0.1776 0.4993 43781TIP3 H187917 3.003 9.196 1.462 -1.5013 -1.0709 -0.0638 43781TIP3 H287918 2.934 9.313 1.395 -0.8800 -0.5135 0.2485 43782TIP3 OH287919 2.750 1.220 3.696 -0.2523 0.4205 -0.0480 43782TIP3 H187920 2.799 1.263 3.766 -0.1810 -1.8701 1.4077 43782TIP3 H287921 2.773 1.269 3.617 1.2034 1.8835 1.2135 43783TIP3 OH287922 6.727 1.277 12.185 0.1276 -0.0117 -0.3045 43783TIP3 H187923 6.685 1.226 12.253 0.2465 0.5519 0.2048 43783TIP3 H287924 6.712 1.228 12.104 -0.8205 -0.2104 -0.0158 11.91833 11.91833 12.93866